smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCS(=O)(=O)N1CCC(OCCC[NH+](C)C)CC1 ZINC000096462472 230378305 /nfs/dbraw/zinc/37/83/05/230378305.db2.gz CETDRXMTQOGQMI-UHFFFAOYSA-N 1 0 278.418 0.769 50 0 CCAARO CC(C)(C)[C@H](O)C[NH+]1CCN(C(=O)c2c[nH]cn2)CC1 ZINC000095950203 185039212 /nfs/dbraw/zinc/03/92/12/185039212.db2.gz CJKVDWFCQUUFJA-GFCCVEGCSA-N 1 0 280.372 0.575 50 0 CCAARO CC[N@@H+]1CCC[C@](C)(C(=O)NCCCn2cnnc2)C1 ZINC000095355968 349601900 /nfs/dbraw/zinc/60/19/00/349601900.db2.gz OXLWJCSYRBHALQ-AWEZNQCLSA-N 1 0 279.388 0.906 50 0 CCAARO CCc1cnc(N)nc1N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000095387350 349606148 /nfs/dbraw/zinc/60/61/48/349606148.db2.gz HHCCGRQBFSZREO-CYBMUJFWSA-N 1 0 265.361 0.124 50 0 CCAARO O=S(=O)(NC1CC1)[C@H]1CC[N@H+](CCc2ccncc2)C1 ZINC000095433936 349611223 /nfs/dbraw/zinc/61/12/23/349611223.db2.gz VQRGBOOKXSICSP-AWEZNQCLSA-N 1 0 295.408 0.780 50 0 CCAARO O=S(=O)(NC1CC1)[C@@H]1CC[N@H+](CCc2ccncc2)C1 ZINC000095433937 349611266 /nfs/dbraw/zinc/61/12/66/349611266.db2.gz VQRGBOOKXSICSP-CQSZACIVSA-N 1 0 295.408 0.780 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)Cc2ccc(F)cc2)C[C@H]1CO ZINC000253410667 352534045 /nfs/dbraw/zinc/53/40/45/352534045.db2.gz NOOXFXMXAPXDAJ-GXTWGEPZSA-N 1 0 280.343 0.749 50 0 CCAARO Cn1cc(C[NH2+][C@H]2CCCCC[C@@H]2C(N)=O)cn1 ZINC000097113889 349629073 /nfs/dbraw/zinc/62/90/73/349629073.db2.gz IKTPKQJLOODFED-RYUDHWBXSA-N 1 0 250.346 0.944 50 0 CCAARO Cc1cccc(NC[C@@H]2CC[N@H+](CCC(N)=O)C2)n1 ZINC000097203965 349633630 /nfs/dbraw/zinc/63/36/30/349633630.db2.gz PLOZMDFDWXGRRR-LBPRGKRZSA-N 1 0 262.357 0.999 50 0 CCAARO CN(C(=O)c1nn(C)cc1Cl)[C@@H]1CC[N@H+](C)C1 ZINC000097323863 349637984 /nfs/dbraw/zinc/63/79/84/349637984.db2.gz NLQHHBNEXUHTGC-MRVPVSSYSA-N 1 0 256.737 0.850 50 0 CCAARO C[NH+](C)CCCNc1c(=O)c(=O)c1NCc1ccccn1 ZINC000101680320 349668698 /nfs/dbraw/zinc/66/86/98/349668698.db2.gz IUKREKOVWRDREY-UHFFFAOYSA-N 1 0 288.351 0.653 50 0 CCAARO O=C1C[C@@H]([C@@H]2CCCC=C2[NH+]2CCOCC2)C(=O)N1 ZINC000101130417 349661569 /nfs/dbraw/zinc/66/15/69/349661569.db2.gz IELXDOREBXQRSK-QWRGUYRKSA-N 1 0 264.325 0.665 50 0 CCAARO C[NH+](C)CCNc1c(=O)c(=O)c1NCc1ccccc1 ZINC000101664825 349667212 /nfs/dbraw/zinc/66/72/12/349667212.db2.gz CDVOVPFUPDVJBL-UHFFFAOYSA-N 1 0 273.336 0.868 50 0 CCAARO COCC[N@@H+]1C[C@@H](C)[C@H](N2CCN(C(C)=O)CC2)C1 ZINC000107354848 349737270 /nfs/dbraw/zinc/73/72/70/349737270.db2.gz MSQOQGLPKDXZQD-TZMCWYRMSA-N 1 0 269.389 0.117 50 0 CCAARO Cc1noc([C@@H](C)N2CCO[C@@H](C[NH+](C)C)C2)n1 ZINC000106787275 349732519 /nfs/dbraw/zinc/73/25/19/349732519.db2.gz PGLMWZDDDRTSJM-KOLCDFICSA-N 1 0 254.334 0.701 50 0 CCAARO CC(=O)NCc1ccc(C(=O)N2CC[NH2+]C[C@@H]2C)cc1 ZINC000126455086 187240824 /nfs/dbraw/zinc/24/08/24/187240824.db2.gz WFXGGKIWXKKCPW-NSHDSACASA-N 1 0 275.352 0.757 50 0 CCAARO FC(F)Oc1nccnc1N1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000333527737 136411194 /nfs/dbraw/zinc/41/11/94/136411194.db2.gz LSKRXHVAWGDHPZ-JTQLQIEISA-N 1 0 299.325 0.562 50 0 CCAARO Cc1ccc(S(=O)(=O)NCC[NH3+])cc1Br ZINC000097229236 185567524 /nfs/dbraw/zinc/56/75/24/185567524.db2.gz PRZHDLMOUCVBDZ-UHFFFAOYSA-N 1 0 293.186 0.995 50 0 CCAARO CCCCS(=O)(=O)NC[C@@](C)(O)C[NH+](C)C ZINC000084746779 178924045 /nfs/dbraw/zinc/92/40/45/178924045.db2.gz QQWNTFLWXJDIJS-SNVBAGLBSA-N 1 0 252.380 0.019 50 0 CCAARO NC(=O)C[C@@H]1CCCN(C(=O)[C@H]([NH3+])c2ccccc2)C1 ZINC000119568903 349941401 /nfs/dbraw/zinc/94/14/01/349941401.db2.gz PIYKKCFRGKMKBD-SMDDNHRTSA-N 1 0 275.352 0.800 50 0 CCAARO Cc1ccc(C)c(OC[C@H](O)C[NH+](CCO)CCO)c1 ZINC000002686810 347970939 /nfs/dbraw/zinc/97/09/39/347970939.db2.gz AMPMFELOCGSYIL-CQSZACIVSA-N 1 0 283.368 0.330 50 0 CCAARO Nc1nonc1C(=O)NCC[NH2+]Cc1ccccc1 ZINC000003656414 347985875 /nfs/dbraw/zinc/98/58/75/347985875.db2.gz AEFUQVWXUJNBNO-UHFFFAOYSA-N 1 0 261.285 0.171 50 0 CCAARO CN(C[C@@H](O)C[NH3+])S(=O)(=O)c1cccc(Cl)c1 ZINC000019685600 348067183 /nfs/dbraw/zinc/06/71/83/348067183.db2.gz RMPYCAKYMIENRZ-VIFPVBQESA-N 1 0 278.761 0.280 50 0 CCAARO COc1cc(CN2CC[NH2+]CC2)cc2c1OCO2 ZINC000019832106 348070798 /nfs/dbraw/zinc/07/07/98/348070798.db2.gz XAXYYXKKHXELQD-UHFFFAOYSA-N 1 0 250.298 0.829 50 0 CCAARO Cc1ccc(CNC(=O)CN2CC[C@@H]([NH+](C)C)C2)o1 ZINC000019841520 348071540 /nfs/dbraw/zinc/07/15/40/348071540.db2.gz JYBUJNKEHUEAAN-GFCCVEGCSA-N 1 0 265.357 0.840 50 0 CCAARO C[NH2+]CC(=O)N1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000019927560 348074037 /nfs/dbraw/zinc/07/40/37/348074037.db2.gz ALRAQMVOAVBGQX-UHFFFAOYSA-N 1 0 288.351 0.713 50 0 CCAARO CCS(=O)(=O)N1CCC[C@H](N(C)CCC[NH+](C)C)C1 ZINC000015061823 348038608 /nfs/dbraw/zinc/03/86/08/348038608.db2.gz GDVLFYJHNSFILO-ZDUSSCGKSA-N 1 0 291.461 0.684 50 0 CCAARO C[NH+]1CCN(Cc2cccn2CCN2CCOCC2)CC1 ZINC000019361699 348059824 /nfs/dbraw/zinc/05/98/24/348059824.db2.gz MVGHSVXTOQFDBP-UHFFFAOYSA-N 1 0 292.427 0.568 50 0 CCAARO C[N@H+](CCCOc1ccccc1)CC(=O)NC(N)=O ZINC000029852375 348116170 /nfs/dbraw/zinc/11/61/70/348116170.db2.gz VFFVADTTYGXVKM-UHFFFAOYSA-N 1 0 265.313 0.582 50 0 CCAARO NC(=O)[C@H]1CCCN(C(=O)C[NH+]2CCCCCC2)C1 ZINC000025407286 348090499 /nfs/dbraw/zinc/09/04/99/348090499.db2.gz ZXQQFHXDWQNXQI-LBPRGKRZSA-N 1 0 267.373 0.586 50 0 CCAARO C[C@@H]1CCCN(C(=O)C[NH+]2CCC(C(N)=O)CC2)C1 ZINC000032758176 348138430 /nfs/dbraw/zinc/13/84/30/348138430.db2.gz IVTTVSUVBAMREX-LLVKDONJSA-N 1 0 267.373 0.442 50 0 CCAARO CCC[NH+]1CCN([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1 ZINC000032850946 348140577 /nfs/dbraw/zinc/14/05/77/348140577.db2.gz JQVFPGWFKYQICT-NSHDSACASA-N 1 0 293.419 0.608 50 0 CCAARO O=C(C[NH2+]CCO)Nc1ccc(Br)cc1 ZINC000035101803 348155742 /nfs/dbraw/zinc/15/57/42/348155742.db2.gz CMLVSMYXHJMJJY-UHFFFAOYSA-N 1 0 273.130 0.970 50 0 CCAARO COCc1cccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000038011003 348222781 /nfs/dbraw/zinc/22/27/81/348222781.db2.gz DDHBGFATWPTVMP-OLZOCXBDSA-N 1 0 264.325 0.172 50 0 CCAARO O=C(Nc1cnc(-c2ccccc2)nc1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037031492 348181550 /nfs/dbraw/zinc/18/15/50/348181550.db2.gz NLNMDTBDAYBAPS-CHWSQXEVSA-N 1 0 284.319 0.805 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 ZINC000041161837 348249332 /nfs/dbraw/zinc/24/93/32/348249332.db2.gz JIPFTRVLRGLMKZ-GFCCVEGCSA-N 1 0 252.289 0.554 50 0 CCAARO [NH3+]C[C@H]1CN(S(=O)(=O)c2cc(F)ccc2F)CCO1 ZINC000041161978 348249422 /nfs/dbraw/zinc/24/94/22/348249422.db2.gz NFEABHWVDRGYNH-VIFPVBQESA-N 1 0 292.307 0.313 50 0 CCAARO CC(C)[C@H](CNC(=O)[C@@H]1CCS(=O)(=O)C1)[NH+](C)C ZINC000042031095 348265192 /nfs/dbraw/zinc/26/51/92/348265192.db2.gz JLNDXZFCJTUFQK-MNOVXSKESA-N 1 0 276.402 0.124 50 0 CCAARO O=C(NCC1CCOCC1)c1[nH]nc2c1C[NH2+]CC2 ZINC000042784087 348294806 /nfs/dbraw/zinc/29/48/06/348294806.db2.gz YAQDQMBLQSMHAU-UHFFFAOYSA-N 1 0 264.329 0.212 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@H+](C[C@@H]1CCOC1)C1CC1 ZINC000044975377 348330983 /nfs/dbraw/zinc/33/09/83/348330983.db2.gz XUNKLHDRCDVAOZ-GXTWGEPZSA-N 1 0 265.357 0.745 50 0 CCAARO CC(C)(C)n1cc(C[NH2+]CCCNS(C)(=O)=O)cn1 ZINC000051187393 348487026 /nfs/dbraw/zinc/48/70/26/348487026.db2.gz ODXMAHXHKIFJDO-UHFFFAOYSA-N 1 0 288.417 0.667 50 0 CCAARO C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCO3)nc2)CC1 ZINC000053744140 348533162 /nfs/dbraw/zinc/53/31/62/348533162.db2.gz FEVFDTIHTUZHRV-CYBMUJFWSA-N 1 0 290.367 0.951 50 0 CCAARO CCn1c(CC2CC[NH+](C[C@@H]3CCOC3)CC2)n[nH]c1=O ZINC000065526652 348720396 /nfs/dbraw/zinc/72/03/96/348720396.db2.gz GEGPTLRHFDVJJB-ZDUSSCGKSA-N 1 0 294.399 0.882 50 0 CCAARO C[C@@H](COc1ccccc1)[NH2+]CCN(C)S(C)(=O)=O ZINC000065526913 348720603 /nfs/dbraw/zinc/72/06/03/348720603.db2.gz LTCQYJBORKBHKL-LBPRGKRZSA-N 1 0 286.397 0.935 50 0 CCAARO COc1ccc(S(=O)(=O)NCC[C@@H](C)[NH3+])cc1 ZINC000063170867 348680086 /nfs/dbraw/zinc/68/00/86/348680086.db2.gz UMRMLPZTNAUZNC-SECBINFHSA-N 1 0 258.343 0.711 50 0 CCAARO CCSC[C@H](C)[NH2+]CCN(C)S(C)(=O)=O ZINC000067432611 348773968 /nfs/dbraw/zinc/77/39/68/348773968.db2.gz YIQIOMZDJNOWQS-VIFPVBQESA-N 1 0 254.421 0.609 50 0 CCAARO COCCN1CCC[C@@](O)(C[NH2+]Cc2cccs2)C1=O ZINC000067803076 348785071 /nfs/dbraw/zinc/78/50/71/348785071.db2.gz AORIPGLJFRODRK-CQSZACIVSA-N 1 0 298.408 0.838 50 0 CCAARO OCC1(O)CC[NH+](CC[C@H](O)c2ccccc2)CC1 ZINC000067805077 348786114 /nfs/dbraw/zinc/78/61/14/348786114.db2.gz LTFONBUCWZCCJL-AWEZNQCLSA-N 1 0 265.353 0.929 50 0 CCAARO O=C1NC(=O)[C@@](Cc2cccc(F)c2)(C2CC[NH2+]CC2)N1 ZINC000067883788 348789449 /nfs/dbraw/zinc/78/94/49/348789449.db2.gz ZZAZDGLWQGBVGB-OAHLLOKOSA-N 1 0 291.326 0.946 50 0 CCAARO Cc1nc(CC[NH3+])cc(NCCN2CCOCC2)n1 ZINC000067934516 348791372 /nfs/dbraw/zinc/79/13/72/348791372.db2.gz DWCHXEAIOSLYQO-UHFFFAOYSA-N 1 0 265.361 0.030 50 0 CCAARO c1nc2n(n1)C[C@@H]([NH2+]Cc1cnc(N3CCCC3)nc1)CC2 ZINC000069488903 348847571 /nfs/dbraw/zinc/84/75/71/348847571.db2.gz URUBAVGOQBSXJI-ZDUSSCGKSA-N 1 0 299.382 0.773 50 0 CCAARO CCN1CCN(C2CC[NH+](CCOC)CC2)C1=O ZINC000069511912 348848962 /nfs/dbraw/zinc/84/89/62/348848962.db2.gz HBBJGFGPANIGMO-UHFFFAOYSA-N 1 0 255.362 0.855 50 0 CCAARO CN1CCO[C@@H](C[NH2+]C[C@H](O)c2ccccc2)C1 ZINC000069582616 348853127 /nfs/dbraw/zinc/85/31/27/348853127.db2.gz AVYFCIWTWQBXQM-KBPBESRZSA-N 1 0 250.342 0.640 50 0 CCAARO CNC(=O)NC(=O)CC[N@@H+]1CCC[C@H]1c1ccc[nH]1 ZINC000069739059 348859815 /nfs/dbraw/zinc/85/98/15/348859815.db2.gz PKFCBOVYYCIRIP-NSHDSACASA-N 1 0 264.329 0.997 50 0 CCAARO Cc1ccc(CC(=O)N2CC[NH+](CC(C)(C)O)CC2)cn1 ZINC000069777387 348860475 /nfs/dbraw/zinc/86/04/75/348860475.db2.gz XICQFQNRPASXTK-UHFFFAOYSA-N 1 0 291.395 0.848 50 0 CCAARO CC(C)(C)[C@@H](O)C[NH+]1CCN(C(=O)[C@H]2CCOC2)CC1 ZINC000069771713 348860588 /nfs/dbraw/zinc/86/05/88/348860588.db2.gz HPZXEUFHBWKESC-STQMWFEESA-N 1 0 284.400 0.574 50 0 CCAARO COCC[NH+]1CCN(CCCN2CCCC2=O)CC1 ZINC000069967348 348867930 /nfs/dbraw/zinc/86/79/30/348867930.db2.gz KKUOMXNXDUGKMA-UHFFFAOYSA-N 1 0 269.389 0.263 50 0 CCAARO CCn1cc(CN(C(=O)[C@H]2C[NH2+]CCO2)C(C)C)cn1 ZINC000071763142 348911139 /nfs/dbraw/zinc/91/11/39/348911139.db2.gz AMFJETFDXFEDLT-CYBMUJFWSA-N 1 0 280.372 0.628 50 0 CCAARO CCOCC1CC[NH+](CC(=O)NC(=O)NC)CC1 ZINC000071904354 348913197 /nfs/dbraw/zinc/91/31/97/348913197.db2.gz HNCZCXOASWOFBU-UHFFFAOYSA-N 1 0 257.334 0.191 50 0 CCAARO Cc1nc2c(c(N[C@H]3COC[C@@H]3[NH+]3CCCC3)n1)CNC2 ZINC000072169333 348915710 /nfs/dbraw/zinc/91/57/10/348915710.db2.gz GYKIDVANDFYRON-KBPBESRZSA-N 1 0 289.383 0.663 50 0 CCAARO C[C@@H](NC(=O)C(=O)NC1CC1)C1CC[NH+](C)CC1 ZINC000072286029 348920351 /nfs/dbraw/zinc/92/03/51/348920351.db2.gz KAHXYWDORYQNRV-SECBINFHSA-N 1 0 253.346 0.112 50 0 CCAARO C[C@@H]([NH3+])C(=O)N[C@H](C)C(=O)NCCc1ccccc1 ZINC000075279645 349030683 /nfs/dbraw/zinc/03/06/83/349030683.db2.gz WZGZWQKOOXUACD-GHMZBOCLSA-N 1 0 263.341 0.197 50 0 CCAARO Cc1nnc([C@H]2CN(CC[NH+]3CCCCC3)CCO2)[nH]1 ZINC000076048441 349065199 /nfs/dbraw/zinc/06/51/99/349065199.db2.gz DTNRRIWHGKZEPP-CYBMUJFWSA-N 1 0 279.388 0.972 50 0 CCAARO CCCOCC(=O)N1CC[NH+]([C@H]2CCC[C@@H]2O)CC1 ZINC000078788481 349153113 /nfs/dbraw/zinc/15/31/13/349153113.db2.gz HYTKJNAHEGBYSE-STQMWFEESA-N 1 0 270.373 0.471 50 0 CCAARO O=C([C@@H]1CCOC1)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000078788637 349153326 /nfs/dbraw/zinc/15/33/26/349153326.db2.gz QWIAKYYSCRGSEY-JHJVBQTASA-N 1 0 268.357 0.081 50 0 CCAARO O=C(NC[C@@H]1C[C@H](F)C[NH2+]1)c1[nH]nc2ccccc21 ZINC000082121172 349291251 /nfs/dbraw/zinc/29/12/51/349291251.db2.gz UNGADIRDNNWPQI-IUCAKERBSA-N 1 0 262.288 0.993 50 0 CCAARO CSCCC(=O)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000083990601 349313337 /nfs/dbraw/zinc/31/33/37/349313337.db2.gz AAGDLRVHJFMHGR-VXGBXAGGSA-N 1 0 272.414 0.797 50 0 CCAARO CC(C)N1C(=O)N[C@]2(CC[N@H+](C[C@@H]3CCCO3)C2)C1=O ZINC000084597332 349322725 /nfs/dbraw/zinc/32/27/25/349322725.db2.gz JSVLQPIYFUQUCR-FZMZJTMJSA-N 1 0 281.356 0.570 50 0 CCAARO CC(C)N1C(=O)N[C@]2(CC[N@H+](CCn3cccn3)C2)C1=O ZINC000084597382 349323741 /nfs/dbraw/zinc/32/37/41/349323741.db2.gz LFJJPPZQLZDQOU-AWEZNQCLSA-N 1 0 291.355 0.288 50 0 CCAARO Cc1n[nH]cc1S(=O)(=O)N[C@@H]1CCCC[C@H]1C[NH3+] ZINC000089108124 349375663 /nfs/dbraw/zinc/37/56/63/349375663.db2.gz GHGNKHGAVRUHKX-VHSXEESVSA-N 1 0 272.374 0.514 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2cnns2)CC1 ZINC000089414482 349384931 /nfs/dbraw/zinc/38/49/31/349384931.db2.gz BOUWVBAOFSFBRF-UHFFFAOYSA-N 1 0 284.385 0.626 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2ccc[nH]c2=O)CC1 ZINC000089414461 349385497 /nfs/dbraw/zinc/38/54/97/349385497.db2.gz DLYMGPHANZPWBH-UHFFFAOYSA-N 1 0 293.367 0.875 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@@H]2CCC[NH2+][C@@H]2C)cn1C ZINC000091496860 180172536 /nfs/dbraw/zinc/17/25/36/180172536.db2.gz IJKAQMYCTVIHIH-PSASIEDQSA-N 1 0 272.374 0.147 50 0 CCAARO CCC[C@@]1(CO)CCC[N@H+](Cc2cc(=O)[nH]c(=O)[nH]2)C1 ZINC000091411642 180148851 /nfs/dbraw/zinc/14/88/51/180148851.db2.gz XUQBKPALIUKCKB-CQSZACIVSA-N 1 0 281.356 0.850 50 0 CCAARO Cc1nc(C)c(C)c(N2C[C@H](O)[C@@H]([NH+](C)C)C2)n1 ZINC000091587216 180200828 /nfs/dbraw/zinc/20/08/28/180200828.db2.gz SKIATADVNRYNNR-RYUDHWBXSA-N 1 0 250.346 0.513 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2ccc(N(C)C)nn2)C1 ZINC000151039344 350490216 /nfs/dbraw/zinc/49/02/16/350490216.db2.gz JOQKVNOTYGXAKP-SNVBAGLBSA-N 1 0 263.345 0.367 50 0 CCAARO C[C@H](CNC(=O)CCn1cncn1)[N@@H+]1CCC[C@H](C)C1 ZINC000106625100 186128778 /nfs/dbraw/zinc/12/87/78/186128778.db2.gz FOQGXXQFTAVZKN-QWHCGFSZSA-N 1 0 279.388 0.905 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(Cc2nccn2C)C[C@@H]1C ZINC000106840976 186139725 /nfs/dbraw/zinc/13/97/25/186139725.db2.gz VVBZQYIWPDMDHL-RYUDHWBXSA-N 1 0 252.362 0.307 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N1C[C@H](C)[NH2+][C@@H](C)C1 ZINC000153996124 350571032 /nfs/dbraw/zinc/57/10/32/350571032.db2.gz ALJKQKXYOGECGU-UWVGGRQHSA-N 1 0 280.372 0.625 50 0 CCAARO C[NH2+]C[C@H]1CCCN1S(=O)(=O)c1c[nH]c2ncccc12 ZINC000156603571 350632176 /nfs/dbraw/zinc/63/21/76/350632176.db2.gz ZWHKORFYLHDLQC-SNVBAGLBSA-N 1 0 294.380 0.935 50 0 CCAARO COCCN1C[C@]2(CCOC2)N(C2CC[NH2+]CC2)C1=O ZINC000169676453 350838149 /nfs/dbraw/zinc/83/81/49/350838149.db2.gz WNXNXVQXBJPEJP-AWEZNQCLSA-N 1 0 283.372 0.282 50 0 CCAARO Cc1cc(C)n(-c2ccc(CNC(=O)[C@@H](C)[NH3+])cn2)n1 ZINC000170599508 350846406 /nfs/dbraw/zinc/84/64/06/350846406.db2.gz ZODANKGAAYRQCY-LLVKDONJSA-N 1 0 273.340 0.848 50 0 CCAARO CCOCCS(=O)(=O)N1CCN(C)c2cc[nH+]cc21 ZINC000175843658 351145290 /nfs/dbraw/zinc/14/52/90/351145290.db2.gz ZLNPZWLIZKPERV-UHFFFAOYSA-N 1 0 285.369 0.704 50 0 CCAARO COCCCNC(=O)N[C@@H]1C[C@@H](C)[N@@H+](C2CC2)C1 ZINC000176483866 351176020 /nfs/dbraw/zinc/17/60/20/351176020.db2.gz YLKQREVUDCHEPB-GHMZBOCLSA-N 1 0 255.362 0.947 50 0 CCAARO C[C@@H]1CN(C(=O)c2ncncc2Cl)C[C@H](C)[NH2+]1 ZINC000179147992 351259247 /nfs/dbraw/zinc/25/92/47/351259247.db2.gz UZKLVKWLXRZIEM-OCAPTIKFSA-N 1 0 254.721 0.952 50 0 CCAARO C[C@@H]1CN(C(=O)c2cc(-n3cccn3)ccn2)CC[NH2+]1 ZINC000188440221 351596921 /nfs/dbraw/zinc/59/69/21/351596921.db2.gz KLLHELJJZDTYDN-LLVKDONJSA-N 1 0 271.324 0.701 50 0 CCAARO C[NH+](C)CC(=O)NCCc1nc(-c2ccccc2)n[nH]1 ZINC000189783321 351701624 /nfs/dbraw/zinc/70/16/24/351701624.db2.gz WFDODLOCNOPMKI-UHFFFAOYSA-N 1 0 273.340 0.692 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)C2(C[NH3+])CCCC2)C1 ZINC000122986959 187063808 /nfs/dbraw/zinc/06/38/08/187063808.db2.gz HOZFYACFLVZMHL-LBPRGKRZSA-N 1 0 267.373 0.633 50 0 CCAARO Cc1ccc(NC(=O)C(=O)N(C)CC[NH+]2CCCC2)cn1 ZINC000124204943 187126784 /nfs/dbraw/zinc/12/67/84/187126784.db2.gz RAHJTLVVRBJDSE-UHFFFAOYSA-N 1 0 290.367 0.883 50 0 CCAARO COc1ccsc1S(=O)(=O)NC(C)(C)C[NH3+] ZINC000123732714 187106969 /nfs/dbraw/zinc/10/69/69/187106969.db2.gz IQZMXMGWNCYBFD-UHFFFAOYSA-N 1 0 264.372 0.772 50 0 CCAARO C[N@@H+]1CC[C@@H]2[C@@H](CCCN2C(=O)N[C@@H]2CCOC2)C1 ZINC000195555420 351919391 /nfs/dbraw/zinc/91/93/91/351919391.db2.gz XFRRJZDQAIFTJH-YNEHKIRRSA-N 1 0 267.373 0.901 50 0 CCAARO C[NH+](C)C[C@H]1COCCN(C(=O)c2ccc(CO)cc2)C1 ZINC000216202569 351939944 /nfs/dbraw/zinc/93/99/44/351939944.db2.gz MJNMILPWPLCCRW-CQSZACIVSA-N 1 0 292.379 0.829 50 0 CCAARO Cc1nnc([C@H](C)NC(=O)CN(C)C2CC[NH+](C)CC2)[nH]1 ZINC000221442772 351979105 /nfs/dbraw/zinc/97/91/05/351979105.db2.gz CQWGERDWYPVLAP-JTQLQIEISA-N 1 0 294.403 0.316 50 0 CCAARO CN(C[C@@H]1COc2ccccc2O1)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000226828523 352035009 /nfs/dbraw/zinc/03/50/09/352035009.db2.gz LHCBSTUXTFXFJA-UTUOFQBUSA-N 1 0 292.335 0.008 50 0 CCAARO C[C@H](C(=O)N1CCCC1)[N@@H+]1CCC[C@@H](C(=O)NC2CC2)C1 ZINC000229239606 352089068 /nfs/dbraw/zinc/08/90/68/352089068.db2.gz RFZJVVCBKUXZJZ-CHWSQXEVSA-N 1 0 293.411 0.988 50 0 CCAARO CC[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)N2CCCC2)C1 ZINC000229310478 352089610 /nfs/dbraw/zinc/08/96/10/352089610.db2.gz KOTXHQUPBUQKAQ-MNOVXSKESA-N 1 0 261.391 0.257 50 0 CCAARO C[C@@H](C(=O)NCC[NH+]1C[C@H](C)C[C@@H](C)C1)n1cncn1 ZINC000229376063 352091080 /nfs/dbraw/zinc/09/10/80/352091080.db2.gz SVJLQVMVEHPQSJ-UPJWGTAASA-N 1 0 279.388 0.933 50 0 CCAARO NC(=O)COc1ccc(/C=C/C(=O)N2CC[C@@H]([NH3+])C2)cc1 ZINC000132210958 187614858 /nfs/dbraw/zinc/61/48/58/187614858.db2.gz SJUXZSRBYSJOMS-MJRJWQSSSA-N 1 0 289.335 0.124 50 0 CCAARO CC[NH2+]CCNC(=O)c1ccnc(-n2cncn2)c1 ZINC000237002525 352235328 /nfs/dbraw/zinc/23/53/28/352235328.db2.gz ZPFHNEXCAOPQPO-UHFFFAOYSA-N 1 0 260.301 0.002 50 0 CCAARO COCCOc1ccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000237143448 352246297 /nfs/dbraw/zinc/24/62/97/352246297.db2.gz QWQOLUOOQKQVDP-OCCSQVGLSA-N 1 0 294.351 0.051 50 0 CCAARO CCN1CC[C@H]([NH2+]C[C@H]2CCCS2(=O)=O)[C@@H](C)C1 ZINC000245339455 352317267 /nfs/dbraw/zinc/31/72/67/352317267.db2.gz SYFKPUVDHOPKDG-XQQFMLRXSA-N 1 0 274.430 0.884 50 0 CCAARO C[C@@]([NH3+])(C(=O)N1CCC[C@H](Cn2cncn2)C1)C1CC1 ZINC000237666687 352277660 /nfs/dbraw/zinc/27/76/60/352277660.db2.gz YGQJRGWGHLNNIK-FZMZJTMJSA-N 1 0 277.372 0.644 50 0 CCAARO Cc1nn(C)c(C)c1-c1cc(C(=O)N2CC[NH2+]CC2)[nH]n1 ZINC000237722831 352280656 /nfs/dbraw/zinc/28/06/56/352280656.db2.gz RVOKJOAXEQORGZ-UHFFFAOYSA-N 1 0 288.355 0.472 50 0 CCAARO NC(=O)C[C@@H]1CCCN(C(=O)c2ccc(C[NH3+])cc2)C1 ZINC000237903895 352288308 /nfs/dbraw/zinc/28/83/08/352288308.db2.gz BHBOVOCTEZOGLW-LBPRGKRZSA-N 1 0 275.352 0.873 50 0 CCAARO [NH3+][C@H]1CCN(S(=O)(=O)c2cc(F)c(F)cc2F)C1 ZINC000237928410 352288989 /nfs/dbraw/zinc/28/89/89/352288989.db2.gz UEOJSQMOQFRWEI-LURJTMIESA-N 1 0 280.271 0.826 50 0 CCAARO CC(=O)NCC1CC[NH+](CCn2cc[nH]c2=O)CC1 ZINC000243919584 352308710 /nfs/dbraw/zinc/30/87/10/352308710.db2.gz BPGNQHZMWSBTBS-UHFFFAOYSA-N 1 0 266.345 0.025 50 0 CCAARO COCCn1c(Cn2ccnc2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244691809 352310619 /nfs/dbraw/zinc/31/06/19/352310619.db2.gz JJSJELMQDQLKRB-XYPYZODXSA-N 1 0 276.344 0.374 50 0 CCAARO Cc1c[nH]c(CN(C)c2cc([C@H]3C[C@@H](O)C3)[nH+]c(N)n2)n1 ZINC000244633679 352310671 /nfs/dbraw/zinc/31/06/71/352310671.db2.gz GHPZGGUQCKWINI-AOOOYVTPSA-N 1 0 288.355 0.965 50 0 CCAARO CSc1ccccc1C(=O)NC[C@]1(O)CC[NH2+]C1 ZINC000244723871 352311508 /nfs/dbraw/zinc/31/15/08/352311508.db2.gz MJBOODQQZCJGBB-ZDUSSCGKSA-N 1 0 266.366 0.863 50 0 CCAARO O=C(c1c[nH]cn1)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000244795526 352313486 /nfs/dbraw/zinc/31/34/86/352313486.db2.gz RHYPKUJPFSIVGN-RYUDHWBXSA-N 1 0 264.329 0.081 50 0 CCAARO O=C([C@@H]1CCC[N@H+](CCn2cc[nH]c2=O)C1)N1CCCC1 ZINC000244816879 352313935 /nfs/dbraw/zinc/31/39/35/352313935.db2.gz SQFGEGQFDNOLDM-CYBMUJFWSA-N 1 0 292.383 0.511 50 0 CCAARO Cc1nc(CC(C)C)cc(C(=O)NC[C@@]2(O)CC[NH2+]C2)n1 ZINC000244873047 352314422 /nfs/dbraw/zinc/31/44/22/352314422.db2.gz WJFMMYQJQZNBBH-OAHLLOKOSA-N 1 0 292.383 0.438 50 0 CCAARO CCOCC[N@@H+]1CCN([C@H]2CCOC2=O)C[C@H]1C ZINC000247058297 352396033 /nfs/dbraw/zinc/39/60/33/352396033.db2.gz FTFZIBPSBUTFNC-NEPJUHHUSA-N 1 0 256.346 0.345 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cccnc1 ZINC000247318240 352409186 /nfs/dbraw/zinc/40/91/86/352409186.db2.gz ONDADLCNZLLWQH-NEPJUHHUSA-N 1 0 281.381 0.939 50 0 CCAARO O=C(N[C@@H]1C[N@H+](C2CCC2)C[C@H]1CO)c1cccnc1 ZINC000257194569 352550775 /nfs/dbraw/zinc/55/07/75/352550775.db2.gz UHGGGQNNCLMNKT-GXTWGEPZSA-N 1 0 275.352 0.657 50 0 CCAARO CN(CC(=O)N1CCOCC1)Cc1[nH]nc2c1CCC2 ZINC000252495648 352517188 /nfs/dbraw/zinc/51/71/88/352517188.db2.gz OUYUQGDDMFPLSP-UHFFFAOYSA-N 1 0 278.356 0.189 50 0 CCAARO CC(C)[C@@H]1C(=O)NCCN1C(=O)CC1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000155757462 188225800 /nfs/dbraw/zinc/22/58/00/188225800.db2.gz LATYKSAPZPNUMQ-VYHDIPPYSA-N 1 0 293.411 0.890 50 0 CCAARO Cc1nc(N2CCN(C(=O)[C@@H](C)[NH3+])CC2)sc1C ZINC000157987415 188350470 /nfs/dbraw/zinc/35/04/70/188350470.db2.gz VPLFTQOFVZDQMN-MRVPVSSYSA-N 1 0 268.386 0.756 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)N2CCO[C@@H]([C@H]3CCCO3)C2)C1 ZINC000299738589 354042791 /nfs/dbraw/zinc/04/27/91/354042791.db2.gz CMVRSGPUYMJGGH-UMSGYPCISA-N 1 0 268.357 0.520 50 0 CCAARO O=C(C[NH2+]C[C@@H]1CCCO1)N1CCO[C@@H]([C@H]2CCCO2)C1 ZINC000299739853 354042910 /nfs/dbraw/zinc/04/29/10/354042910.db2.gz SFYMLVXOGMIDBB-BFHYXJOUSA-N 1 0 298.383 0.161 50 0 CCAARO Cc1ccc(O[C@H](C)CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000299753227 354046426 /nfs/dbraw/zinc/04/64/26/354046426.db2.gz XIYKTCFKMQSTIT-BZPMIXESSA-N 1 0 278.352 0.601 50 0 CCAARO CC(C)NC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1ccncc1 ZINC000299766678 354049299 /nfs/dbraw/zinc/04/92/99/354049299.db2.gz GMLIGBPVHQGTCJ-OLZOCXBDSA-N 1 0 262.357 0.508 50 0 CCAARO Cc1n[nH]nc1C(=O)N(C)C[C@@H]1CC[N@@H+](C(C)C)C1 ZINC000299792168 354053164 /nfs/dbraw/zinc/05/31/64/354053164.db2.gz DFNDYTDCWCQGNN-NSHDSACASA-N 1 0 265.361 0.915 50 0 CCAARO Cn1nccc1C[NH2+][C@H](CO)C[C@@H](O)C(C)(C)C ZINC000330032194 354287140 /nfs/dbraw/zinc/28/71/40/354287140.db2.gz JJKRRCREVFBYDL-CMPLNLGQSA-N 1 0 255.362 0.668 50 0 CCAARO C[C@H](C[NH+]1CCOCC1)C(=O)NCC1(CO)CCC1 ZINC000331392862 354561603 /nfs/dbraw/zinc/56/16/03/354561603.db2.gz DPJCIXLGHNLRDY-GFCCVEGCSA-N 1 0 270.373 0.234 50 0 CCAARO CNS(=O)(=O)C[C@@H]1CCC[N@@H+]1C[C@@H]1CC[C@@H](C)O1 ZINC000332662207 354714791 /nfs/dbraw/zinc/71/47/91/354714791.db2.gz GFCHTADLKJJXKI-WOPDTQHZSA-N 1 0 276.402 0.568 50 0 CCAARO CSCC[C@H](NC(C)=O)C(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2[NH3+] ZINC000584891242 359230271 /nfs/dbraw/zinc/23/02/71/359230271.db2.gz AKWRPCBWRDOVAD-QNWHQSFQSA-N 1 0 299.440 0.440 50 0 CCAARO C[NH+](C)CC1(O)CCN(C(=O)C[C@H]2CCCOC2)CC1 ZINC000584890943 359230303 /nfs/dbraw/zinc/23/03/03/359230303.db2.gz DBHKLPKFIMVTKZ-CYBMUJFWSA-N 1 0 284.400 0.718 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@H]1CO)c1ccc(=O)[nH]c1 ZINC000584891147 359230547 /nfs/dbraw/zinc/23/05/47/359230547.db2.gz CSSFQWDJCWCEBK-ZDUSSCGKSA-N 1 0 293.367 0.754 50 0 CCAARO CCc1nc(CC[NH2+][C@H](C)CS(C)(=O)=O)no1 ZINC000584896804 359236792 /nfs/dbraw/zinc/23/67/92/359236792.db2.gz OPGYPQKAGYJSFT-MRVPVSSYSA-N 1 0 261.347 0.197 50 0 CCAARO OCC(CO)[NH2+][C@@H](Cn1cccn1)c1ccccc1 ZINC000584898022 359238319 /nfs/dbraw/zinc/23/83/19/359238319.db2.gz VFWVQGIOAOCTMF-AWEZNQCLSA-N 1 0 261.325 0.567 50 0 CCAARO CC[C@@H](NC(=O)CN1CCC[N@H+](C)CC1)c1nc(C)c[nH]1 ZINC000584899311 359239501 /nfs/dbraw/zinc/23/95/01/359239501.db2.gz QTMCFIOFCXHQKE-CYBMUJFWSA-N 1 0 293.415 0.923 50 0 CCAARO CC(C)C[N@@H+]1CCN(C(=O)c2cncn2C)C[C@@H]1CCO ZINC000584903659 359244571 /nfs/dbraw/zinc/24/45/71/359244571.db2.gz ABUVVZPEPIMAQY-ZDUSSCGKSA-N 1 0 294.399 0.585 50 0 CCAARO O=C1NCC[C@H]1[N@@H+]1C[C@@H]2C[C@H]1CN2Cc1ccccc1 ZINC000585136400 359251394 /nfs/dbraw/zinc/25/13/94/359251394.db2.gz DTUTWEUQXUFFLE-SOUVJXGZSA-N 1 0 271.364 0.834 50 0 CCAARO CCS(=O)(=O)CCN(C)C(=O)[C@@H]1CC12CC[NH2+]CC2 ZINC000584884963 359223353 /nfs/dbraw/zinc/22/33/53/359223353.db2.gz FTJCFOZLJLREMB-NSHDSACASA-N 1 0 288.413 0.269 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000009358714 296014477 /nfs/dbraw/zinc/01/44/77/296014477.db2.gz QEDGSRCMIJUGBU-MXWKQRLJSA-N 1 0 261.325 0.141 50 0 CCAARO COc1ncnc(OC)c1C(=O)N[C@@H]1CCC[C@@H]1C[NH3+] ZINC000178148755 189093051 /nfs/dbraw/zinc/09/30/51/189093051.db2.gz ITEJOTWYUSDJRH-RKDXNWHRSA-N 1 0 280.328 0.351 50 0 CCAARO Cc1nn(C)c(C)c1CC(=O)N(C)[C@H]1CC[NH2+]C1 ZINC000179078462 189167475 /nfs/dbraw/zinc/16/74/75/189167475.db2.gz CIZQPEIIEFPZFY-NSHDSACASA-N 1 0 250.346 0.400 50 0 CCAARO O=C(NC[C@@]1(O)CC[NH2+]C1)Nc1cc(F)c(F)cc1F ZINC000299776614 200868714 /nfs/dbraw/zinc/86/87/14/200868714.db2.gz AOOIWHFFZIMFLW-GFCCVEGCSA-N 1 0 289.257 0.950 50 0 CCAARO O=C(NCc1ccc2c(c1)CCC2)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299753116 200858184 /nfs/dbraw/zinc/85/81/84/200858184.db2.gz WWVXUHVHNKIMBG-KGLIPLIRSA-N 1 0 260.337 0.514 50 0 CCAARO CC1(C)CC[C@@H](CO)[N@H+](C[C@H](O)Cn2cccn2)C1 ZINC000621377854 366754618 /nfs/dbraw/zinc/75/46/18/366754618.db2.gz HXYCLJIDBUCMBV-STQMWFEESA-N 1 0 267.373 0.727 50 0 CCAARO COc1cccc(CCNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000226311090 189771793 /nfs/dbraw/zinc/77/17/93/189771793.db2.gz IXGGDFGFJWKTQU-YPMHNXCESA-N 1 0 264.325 0.077 50 0 CCAARO O=C(NCCc1ccc(Cl)s1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000226318558 189772224 /nfs/dbraw/zinc/77/22/24/189772224.db2.gz XCNAAYBMIUBPIY-VXNVDRBHSA-N 1 0 274.773 0.783 50 0 CCAARO CN(Cc1ncc(Cl)n1C)C(=O)[C@H]1CCC[NH2+]1 ZINC000237196366 189867900 /nfs/dbraw/zinc/86/79/00/189867900.db2.gz PRNIGFLMEXRREF-MRVPVSSYSA-N 1 0 256.737 0.784 50 0 CCAARO Cc1noc(CCC(=O)N2CCC[C@@H](C)[C@H]2C[NH3+])n1 ZINC000237495950 189878715 /nfs/dbraw/zinc/87/87/15/189878715.db2.gz NDOOCKCAUVHJGN-MWLCHTKSSA-N 1 0 266.345 0.896 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@H]2C)C1 ZINC000252135884 189973419 /nfs/dbraw/zinc/97/34/19/189973419.db2.gz LMCIOTHOTMDASU-IJLUTSLNSA-N 1 0 275.418 0.551 50 0 CCAARO O=C(N[C@@H](CO)C[NH+]1CCCCC1)c1cc[nH]c(=O)c1 ZINC000288541790 197107308 /nfs/dbraw/zinc/10/73/08/197107308.db2.gz OWWZVBANDITKCX-GFCCVEGCSA-N 1 0 279.340 0.364 50 0 CCAARO Cn1nc(C(F)(F)F)c(C[NH3+])c1N1CCOCC1 ZINC000004489573 388759225 /nfs/dbraw/zinc/75/92/25/388759225.db2.gz SPIFXKQYAOABQZ-UHFFFAOYSA-N 1 0 264.251 0.734 50 0 CCAARO C[C@@H]1C[C@H](C)C[N@@H+](Cc2cc(=O)n(C)c(=O)n2C)C1 ZINC000009881876 388766152 /nfs/dbraw/zinc/76/61/52/388766152.db2.gz SGARLIAPKXGNBI-PHIMTYICSA-N 1 0 265.357 0.562 50 0 CCAARO Cc1nscc1C(=O)NCCCN1CCOCC1 ZINC000040768882 388854478 /nfs/dbraw/zinc/85/44/78/388854478.db2.gz OQCFZYWFIXOFBP-UHFFFAOYSA-N 1 0 269.370 0.904 50 0 CCAARO CC(C)[NH+](CCNC(=O)[C@H]1CCS(=O)(=O)C1)C(C)C ZINC000048311673 388889269 /nfs/dbraw/zinc/88/92/69/388889269.db2.gz SWGYDPQYRGEHKO-LBPRGKRZSA-N 1 0 290.429 0.656 50 0 CCAARO CC(C)C[C@H](C[NH+](C)C)NC(=O)Cn1ccccc1=O ZINC000048366505 388891305 /nfs/dbraw/zinc/89/13/05/388891305.db2.gz MSWZVASFXYQXTD-CYBMUJFWSA-N 1 0 279.384 0.941 50 0 CCAARO C[C@H]1CCC[N@H+](CCNC(=O)c2ccc(=O)[nH]n2)C1 ZINC000046862585 388876714 /nfs/dbraw/zinc/87/67/14/388876714.db2.gz ZEXSVGIKWJTJMA-JTQLQIEISA-N 1 0 264.329 0.644 50 0 CCAARO CS(=O)(=O)N1CC[NH+](C[C@H]2CC=CCC2)CC1 ZINC000049573756 388922130 /nfs/dbraw/zinc/92/21/30/388922130.db2.gz BHIAJEOAWYMVLY-LBPRGKRZSA-N 1 0 258.387 0.920 50 0 CCAARO Cc1ccc([C@H](C)N(C)CC(=O)N2CCNC(=O)C2)cc1 ZINC000059038216 388935438 /nfs/dbraw/zinc/93/54/38/388935438.db2.gz IWPVLFILSGTBPW-ZDUSSCGKSA-N 1 0 289.379 0.946 50 0 CCAARO CCC[N@@H+]1CCC[C@@H]1C(=O)N1CCN(CC(C)(C)O)CC1 ZINC000071881837 388958393 /nfs/dbraw/zinc/95/83/93/388958393.db2.gz GULWMQXFBLIRBN-CQSZACIVSA-N 1 0 297.443 0.776 50 0 CCAARO Cc1ncc2c(c1CNC(=O)[C@@H]1CCOC1)CC[NH2+]C2 ZINC000072453756 388964338 /nfs/dbraw/zinc/96/43/38/388964338.db2.gz LKEVTQFRXKBMGD-LLVKDONJSA-N 1 0 275.352 0.688 50 0 CCAARO O=C(c1ccc(Br)cn1)N1CC[NH2+]CC1 ZINC000061860055 388937350 /nfs/dbraw/zinc/93/73/50/388937350.db2.gz XWIPRJIHTRAQIS-UHFFFAOYSA-N 1 0 270.130 0.890 50 0 CCAARO CC/C=C\CCC[N@@H+]1CCN2CCNC(=O)[C@@H]2C1 ZINC000065432148 388942634 /nfs/dbraw/zinc/94/26/34/388942634.db2.gz FHCXGYVUGNOYOV-SCOBNMCVSA-N 1 0 251.374 0.849 50 0 CCAARO CN1CC(=O)N2CC[N@@H+](C3Cc4ccccc4C3)C[C@H]2C1=O ZINC000065407237 388942648 /nfs/dbraw/zinc/94/26/48/388942648.db2.gz PELTVRVRQDYYDG-HNNXBMFYSA-N 1 0 299.374 0.139 50 0 CCAARO Cc1cc(=O)n2nc(N3CCC([NH+](C)C)CC3)sc2n1 ZINC000065437208 388943441 /nfs/dbraw/zinc/94/34/41/388943441.db2.gz MVBCUXKXTPXRIB-UHFFFAOYSA-N 1 0 293.396 0.990 50 0 CCAARO CCOCCN1CCN(c2cc(C)[nH+]c(N)n2)CC1 ZINC000075128542 388983206 /nfs/dbraw/zinc/98/32/06/388983206.db2.gz AWXDBZNZSNBGOQ-UHFFFAOYSA-N 1 0 265.361 0.526 50 0 CCAARO CC(C)[N@H+]1C[C@H](NS(=O)(=O)Cc2ccon2)[C@@H](C)C1 ZINC000076058653 388985302 /nfs/dbraw/zinc/98/53/02/388985302.db2.gz DYXTVJKUROANRI-JQWIXIFHSA-N 1 0 287.385 0.823 50 0 CCAARO CN1CCO[C@@H](C(=O)N2CCC[N@@H+]3CCC[C@@H]3C2)C1 ZINC000081306136 389000315 /nfs/dbraw/zinc/00/03/15/389000315.db2.gz NKWYMAHCDKLDKM-CHWSQXEVSA-N 1 0 267.373 0.014 50 0 CCAARO CCOC(=O)N1CCC([NH2+][C@@H]2CCC(=O)N(C)C2)CC1 ZINC000084061890 389003483 /nfs/dbraw/zinc/00/34/83/389003483.db2.gz UQBTVORSAGXHMB-GFCCVEGCSA-N 1 0 283.372 0.818 50 0 CCAARO CCC[C@H]1C[N@H+](CCOC)C[C@@H]1NC(=O)c1nonc1C ZINC000091689906 389024431 /nfs/dbraw/zinc/02/44/31/389024431.db2.gz XSMGOSFJNNRIGX-RYUDHWBXSA-N 1 0 296.371 0.855 50 0 CCAARO CCOCC[N@@H+]1CCC[C@H](CNS(C)(=O)=O)C1 ZINC000096421068 389060023 /nfs/dbraw/zinc/06/00/23/389060023.db2.gz QOPJCUSTGTWKPJ-LLVKDONJSA-N 1 0 264.391 0.284 50 0 CCAARO C[NH+](C)CCNC(=O)Cn1cc(NC(=O)C2CCC2)cn1 ZINC000096423316 389060855 /nfs/dbraw/zinc/06/08/55/389060855.db2.gz VROZPKUIFVKPEE-UHFFFAOYSA-N 1 0 293.371 0.300 50 0 CCAARO CCCS(=O)(=O)NC[C@H](C)CN1CC[NH+](C)CC1 ZINC000096428380 389061277 /nfs/dbraw/zinc/06/12/77/389061277.db2.gz DGMUWVUGATUOCK-LBPRGKRZSA-N 1 0 277.434 0.199 50 0 CCAARO O=c1[nH]c2ccsc2c(=O)n1C1CC[NH2+]CC1 ZINC000096516019 389062663 /nfs/dbraw/zinc/06/26/63/389062663.db2.gz RGCBLBNEKJLDCN-UHFFFAOYSA-N 1 0 251.311 0.676 50 0 CCAARO CN(C)c1ncnc2c1C[N@H+](C[C@@H]1CCOC1)CC2 ZINC000097202575 389067194 /nfs/dbraw/zinc/06/71/94/389067194.db2.gz GUZLFPLFCVNCFD-NSHDSACASA-N 1 0 262.357 0.937 50 0 CCAARO COC[C@H](O)CNC(=O)[C@H](C)[NH+]1CCCCCC1 ZINC000095429396 389041349 /nfs/dbraw/zinc/04/13/49/389041349.db2.gz WYTTVYNOQWFXJX-NWDGAFQWSA-N 1 0 258.362 0.374 50 0 CCAARO Cc1ccnc(N2CC[C@H](N3CC[NH+](C)CC3)C2)n1 ZINC000095385322 389041738 /nfs/dbraw/zinc/04/17/38/389041738.db2.gz YCBGNHIMVGVYKL-ZDUSSCGKSA-N 1 0 261.373 0.611 50 0 CCAARO CO[C@]1(C)C[C@H](NC(=O)[C@@H]2C[NH2+]CCO2)C1(C)C ZINC000237271373 389186177 /nfs/dbraw/zinc/18/61/77/389186177.db2.gz XSEINEUWZIVTDN-OUJBWJOFSA-N 1 0 256.346 0.295 50 0 CCAARO [NH3+]C[C@H]1CCCCN1C(=O)c1cn2cccnc2n1 ZINC000237964725 389197985 /nfs/dbraw/zinc/19/79/85/389197985.db2.gz WSRNMQLWXDYBHX-SNVBAGLBSA-N 1 0 259.313 0.683 50 0 CCAARO CNC(=O)c1[nH]nc2c1[C@@H]([C@H]1CC[C@@H]([NH3+])CC1)CC(=O)N2 ZINC000244633583 389203441 /nfs/dbraw/zinc/20/34/41/389203441.db2.gz GFLJTASFRQZGBP-HRDYMLBCSA-N 1 0 291.355 0.713 50 0 CCAARO CC1(C)[C@@H]2OCCC[C@@H]2[C@@]1([NH3+])C(=O)Nc1cn[nH]c1 ZINC000228895259 389154399 /nfs/dbraw/zinc/15/43/99/389154399.db2.gz OHNRJHYHYHNJQT-OPQQBVKSSA-N 1 0 264.329 0.881 50 0 CCAARO [NH3+]C[C@H]1CCCCN1C(=O)c1nnc2ccccc2c1O ZINC000131104363 389210095 /nfs/dbraw/zinc/21/00/95/389210095.db2.gz LRZXSUDIWFPOTN-SNVBAGLBSA-N 1 0 286.335 0.877 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)C1 ZINC000158438109 389342142 /nfs/dbraw/zinc/34/21/42/389342142.db2.gz QCMHPROHTWIMSH-DTWKUNHWSA-N 1 0 293.289 0.347 50 0 CCAARO CC(=O)NCc1ccc(C(=O)N2CCC[C@H]([NH3+])C2)cc1 ZINC000269117181 389403336 /nfs/dbraw/zinc/40/33/36/389403336.db2.gz OSIREJPGVOCLTC-AWEZNQCLSA-N 1 0 275.352 0.886 50 0 CCAARO [NH3+][C@@H]1CCC[C@H](C(=O)N2CCO[C@@H]([C@H]3CCCO3)C2)C1 ZINC000372122042 389444592 /nfs/dbraw/zinc/44/45/92/389444592.db2.gz SHTLJMBMVLNLMG-REWJHTLYSA-N 1 0 282.384 0.910 50 0 CCAARO C[N@@H+]1CC[C@](O)(CNC(=O)c2n[nH]c(C3CC3)c2Cl)C1 ZINC000170079667 389455156 /nfs/dbraw/zinc/45/51/56/389455156.db2.gz IYVMJNZABOUBJS-ZDUSSCGKSA-N 1 0 298.774 0.737 50 0 CCAARO O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)NC1CCOCC1 ZINC000426535188 389672029 /nfs/dbraw/zinc/67/20/29/389672029.db2.gz PDZREYXUQOZNAC-GFCCVEGCSA-N 1 0 292.383 0.645 50 0 CCAARO CS(=O)(=O)C[C@@H]1CCCN(C(=O)C2CC[NH2+]CC2)C1 ZINC000381847954 389765461 /nfs/dbraw/zinc/76/54/61/389765461.db2.gz KYANZDJLIKAVKT-LLVKDONJSA-N 1 0 288.413 0.269 50 0 CCAARO Cc1nccn1-c1ccc(NC(=O)[C@H]2C[C@H](O)C[NH2+]2)cn1 ZINC000037005301 260061813 /nfs/dbraw/zinc/06/18/13/260061813.db2.gz FHTLSFBHKNXLKP-NWDGAFQWSA-N 1 0 287.323 0.237 50 0 CCAARO O=C(NCCc1ccccn1)[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000585120730 390357653 /nfs/dbraw/zinc/35/76/53/390357653.db2.gz GFDZHKMXSLUEDM-KGLIPLIRSA-N 1 0 275.352 0.604 50 0 CCAARO C[C@H](C(=O)N1CCC[C@H](C(=O)NCC2CC2)C1)[NH+](C)C ZINC000585121226 390357980 /nfs/dbraw/zinc/35/79/80/390357980.db2.gz IZKRPWGZVVBMJG-YPMHNXCESA-N 1 0 281.400 0.701 50 0 CCAARO COC[C@H](O)C[NH2+]C1CN(C(=O)OCc2ccccc2)C1 ZINC000497023925 390404334 /nfs/dbraw/zinc/40/43/34/390404334.db2.gz YGULLHXBEORCLH-CQSZACIVSA-N 1 0 294.351 0.604 50 0 CCAARO O=C(NCC1CC[NH+]([C@@H]2CCOC2)CC1)N1CCNC1=O ZINC000575616555 390843987 /nfs/dbraw/zinc/84/39/87/390843987.db2.gz QCFYKCAASBRXRS-GFCCVEGCSA-N 1 0 296.371 0.222 50 0 CCAARO COc1cccc(OCC(=O)N2C[C@H](O)[C@@H]([NH+](C)C)C2)c1 ZINC000223068568 533637526 /nfs/dbraw/zinc/63/75/26/533637526.db2.gz MPXDDKWUJODSOP-KBPBESRZSA-N 1 0 294.351 0.207 50 0 CCAARO CSc1nc2c(cnn2CC[NH3+])c(N2CCOCC2)n1 ZINC000026421728 134748360 /nfs/dbraw/zinc/74/83/60/134748360.db2.gz VSQJLUBGBXJIRT-UHFFFAOYSA-N 1 0 294.384 0.344 50 0 CCAARO CC[C@H](C)[C@@H]1NC(=O)[C@H]2C[N@H+](CC3CC3)CCN2C1=O ZINC000014743796 397374469 /nfs/dbraw/zinc/37/44/69/397374469.db2.gz ORNGDIWSWMVQTB-UHTWSYAYSA-N 1 0 279.384 0.454 50 0 CCAARO O[C@H](C[NH+]1CCC2(CC1)OCCO2)C(F)(F)F ZINC000052530425 296577495 /nfs/dbraw/zinc/57/74/95/296577495.db2.gz AWVDQCDERQFVPI-MRVPVSSYSA-N 1 0 255.236 0.749 50 0 CCAARO CCc1ccc(NC(=O)C(=O)NCC[NH+](C)C)cc1 ZINC000002331468 169786415 /nfs/dbraw/zinc/78/64/15/169786415.db2.gz CHKYZDCIQJEUNO-UHFFFAOYSA-N 1 0 263.341 0.865 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)[C@@H]1CCOC1 ZINC000257366262 287230868 /nfs/dbraw/zinc/23/08/68/287230868.db2.gz PVHXSOOOFVCDAT-FRRDWIJNSA-N 1 0 288.413 0.664 50 0 CCAARO COc1cccc(C[NH2+][C@H]2CCS(=O)(=O)C2)c1 ZINC000006645486 170221994 /nfs/dbraw/zinc/22/19/94/170221994.db2.gz QXIZNMCRHOJCSV-NSHDSACASA-N 1 0 255.339 0.972 50 0 CCAARO NC(=O)c1c(NC(=O)NCC[NH3+])sc2c1CCCC2 ZINC000006759131 170241360 /nfs/dbraw/zinc/24/13/60/170241360.db2.gz WXOIFNPMKLTAAJ-UHFFFAOYSA-N 1 0 282.369 0.806 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1nc2ccccc2s1 ZINC000009911825 170390201 /nfs/dbraw/zinc/39/02/01/170390201.db2.gz SMSRDCVUDNDDTL-UHFFFAOYSA-N 1 0 292.364 0.913 50 0 CCAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000046860467 411645300 /nfs/dbraw/zinc/64/53/00/411645300.db2.gz UKPMIGCMXAYJQD-QWHCGFSZSA-N 1 0 293.411 0.988 50 0 CCAARO CC[N@@H+]1CC[C@H](CNC(=O)N[C@H](C)Cn2cccn2)C1 ZINC000107575369 411699195 /nfs/dbraw/zinc/69/91/95/411699195.db2.gz VQVYIFYZEBCVFV-CHWSQXEVSA-N 1 0 279.388 0.913 50 0 CCAARO Nc1n[nH]c(CC[NH2+]C2CCN(Cc3ccco3)CC2)n1 ZINC000534661278 411829578 /nfs/dbraw/zinc/82/95/78/411829578.db2.gz LYCPSHMVIPPSGZ-UHFFFAOYSA-N 1 0 290.371 0.777 50 0 CCAARO COc1cccc(NC(=O)CN2CCC[NH2+]CC2)c1 ZINC000019400500 170784856 /nfs/dbraw/zinc/78/48/56/170784856.db2.gz XWNBYHBECFKEQJ-UHFFFAOYSA-N 1 0 263.341 0.929 50 0 CCAARO COc1cccc([C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019785047 170864495 /nfs/dbraw/zinc/86/44/95/170864495.db2.gz QPCXQZXXRRDGKE-AWEZNQCLSA-N 1 0 250.342 0.976 50 0 CCAARO OCc1cn(CC2CC[NH+]([C@@H]3CCSC3)CC2)nn1 ZINC000020206376 171071570 /nfs/dbraw/zinc/07/15/70/171071570.db2.gz UXRYDKPDVDOPHL-CYBMUJFWSA-N 1 0 282.413 0.988 50 0 CCAARO O=S(=O)(NCC[C@@H]1CCCC[NH2+]1)N1CCCC1 ZINC000020255707 171109968 /nfs/dbraw/zinc/10/99/68/171109968.db2.gz XWERCDFEUBONHO-NSHDSACASA-N 1 0 261.391 0.449 50 0 CCAARO C[N@@H+]1CCN(Cc2ccc(OCCO)cc2)C[C@@H]1CCO ZINC000020452774 171207183 /nfs/dbraw/zinc/20/71/83/171207183.db2.gz FKOCXAUNRNVHSQ-HNNXBMFYSA-N 1 0 294.395 0.556 50 0 CCAARO [NH3+]CCNC(=O)[C@@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000020745007 171271438 /nfs/dbraw/zinc/27/14/38/171271438.db2.gz FOTXPBSZVRWJAT-SECBINFHSA-N 1 0 265.288 0.254 50 0 CCAARO CC1CC[NH+](CCCNC(=O)c2nccnc2N)CC1 ZINC000022696061 171396167 /nfs/dbraw/zinc/39/61/67/171396167.db2.gz MIWGBZXBQAZAQW-UHFFFAOYSA-N 1 0 277.372 0.911 50 0 CCAARO COc1cc(C[NH2+][C@H](C)CO)cc2c1OCCO2 ZINC000037526591 173250758 /nfs/dbraw/zinc/25/07/58/173250758.db2.gz NOHZKTFMKODXHL-SECBINFHSA-N 1 0 253.298 0.937 50 0 CCAARO C[C@@H]1C[C@H](C)C[N@@H+](CCNC(=O)c2ccc(=O)[nH]n2)C1 ZINC000040107569 174192042 /nfs/dbraw/zinc/19/20/42/174192042.db2.gz LXKFIXYTCNFQDA-PHIMTYICSA-N 1 0 278.356 0.890 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)Nc1cccc(O)c1 ZINC000040267649 174218596 /nfs/dbraw/zinc/21/85/96/174218596.db2.gz WPZIYVNNFDOYPE-UHFFFAOYSA-N 1 0 265.313 0.399 50 0 CCAARO Cc1nn(C)c(C)c1NC(=O)C(=O)NCCC[NH+](C)C ZINC000040268120 174218690 /nfs/dbraw/zinc/21/86/90/174218690.db2.gz ZFIFSDRWLIVXTE-UHFFFAOYSA-N 1 0 281.360 0.043 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1cccc(O)c1 ZINC000040267405 174218788 /nfs/dbraw/zinc/21/87/88/174218788.db2.gz VMOARLGNUFRKLS-LBPRGKRZSA-N 1 0 291.351 0.931 50 0 CCAARO CC[C@H](CNS(=O)(=O)c1cnn(C)c1)[NH+]1CCCC1 ZINC000040528113 174315623 /nfs/dbraw/zinc/31/56/23/174315623.db2.gz BQPUZXZJOAWBNQ-LLVKDONJSA-N 1 0 286.401 0.573 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)c2c(F)cccc2F)CCO1 ZINC000041161812 174502796 /nfs/dbraw/zinc/50/27/96/174502796.db2.gz AIVGKFUXCRENLY-QMMMGPOBSA-N 1 0 256.252 0.765 50 0 CCAARO COc1cccc(C(=O)N2CCO[C@@H](C[NH3+])C2)c1OC ZINC000041161888 174503834 /nfs/dbraw/zinc/50/38/34/174503834.db2.gz KBGFOVREGVUGJE-JTQLQIEISA-N 1 0 280.324 0.504 50 0 CCAARO CCn1cc(NC(=O)NC[C@@H](O)C[NH+]2CCCCC2)cn1 ZINC000043637074 175083872 /nfs/dbraw/zinc/08/38/72/175083872.db2.gz VPRQILNJOPPNIP-CYBMUJFWSA-N 1 0 295.387 0.871 50 0 CCAARO C[C@H](C(=O)NC[C@H]1CC[N@@H+](C2CC2)C1)n1cncn1 ZINC000044934397 175281331 /nfs/dbraw/zinc/28/13/31/175281331.db2.gz QSPFTOJLCGSHKU-GHMZBOCLSA-N 1 0 263.345 0.440 50 0 CCAARO CC(C)NC(=O)CNC(=O)NCCC[NH+]1CCC(C)CC1 ZINC000054400419 175559455 /nfs/dbraw/zinc/55/94/55/175559455.db2.gz UFLNXLPXBBRJHX-UHFFFAOYSA-N 1 0 298.431 0.932 50 0 CCAARO COCC[N@@H+]1CC[C@H](C(=O)NCc2ccccn2)C1 ZINC000065370783 175722755 /nfs/dbraw/zinc/72/27/55/175722755.db2.gz QYTKOTSFOQYSMC-LBPRGKRZSA-N 1 0 263.341 0.666 50 0 CCAARO CN(CCCc1cnn(C)c1)C(=O)[C@@H]1CCCC[NH2+]1 ZINC000071748351 176258827 /nfs/dbraw/zinc/25/88/27/176258827.db2.gz YKKDMIMQGHEWSU-ZDUSSCGKSA-N 1 0 264.373 0.953 50 0 CCAARO C[NH2+]CC(=O)N1CCC[C@H](OCc2ccccn2)C1 ZINC000071749647 176259676 /nfs/dbraw/zinc/25/96/76/176259676.db2.gz CFXMNOGJHZLCEP-ZDUSSCGKSA-N 1 0 263.341 0.809 50 0 CCAARO Cn1cc([C@@H]2CCC[N@@H+]2CCN2C(=O)CNC2=O)cn1 ZINC000071797213 176265138 /nfs/dbraw/zinc/26/51/38/176265138.db2.gz UELKXBSAMFCVAS-NSHDSACASA-N 1 0 277.328 0.109 50 0 CCAARO NS(=O)(=O)CCC[N@@H+]1CCCC[C@H]1Cn1cccn1 ZINC000071875329 176285224 /nfs/dbraw/zinc/28/52/24/176285224.db2.gz NOAFJLNPULDNOL-LBPRGKRZSA-N 1 0 286.401 0.416 50 0 CCAARO Cc1cc(CC(=O)N2CCC[C@@](O)(C[NH+](C)C)C2)on1 ZINC000072143667 176324203 /nfs/dbraw/zinc/32/42/03/176324203.db2.gz CLZVQWIIDUFTSH-CQSZACIVSA-N 1 0 281.356 0.441 50 0 CCAARO CCCn1nccc1C(=O)N1CCC[C@](O)(C[NH+](C)C)C1 ZINC000072148475 176325604 /nfs/dbraw/zinc/32/56/04/176325604.db2.gz QYHDLMWEYAQHKI-HNNXBMFYSA-N 1 0 294.399 0.822 50 0 CCAARO Cc1cccn2cc(C(=O)NC[C@@H]3CC[NH2+]C[C@H]3O)nc12 ZINC000072156148 176328644 /nfs/dbraw/zinc/32/86/44/176328644.db2.gz IRSVSNUTRHLZER-WCQYABFASA-N 1 0 288.351 0.343 50 0 CCAARO CS(=O)(=O)NCCC[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000072273111 176355055 /nfs/dbraw/zinc/35/50/55/176355055.db2.gz DJFPHLPHDIZDCG-LLVKDONJSA-N 1 0 286.401 0.528 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cccnc1 ZINC000072282355 176359170 /nfs/dbraw/zinc/35/91/70/176359170.db2.gz ONDADLCNZLLWQH-VXGBXAGGSA-N 1 0 281.381 0.939 50 0 CCAARO O[C@@H](CNc1ncnc2c1CC[NH2+]CC2)C(F)(F)F ZINC000072412385 176399077 /nfs/dbraw/zinc/39/90/77/176399077.db2.gz JRMFWCLIUHNUJI-VIFPVBQESA-N 1 0 276.262 0.500 50 0 CCAARO CC(=O)N1CC[C@H](c2nn(CC[NH3+])c3nccnc23)C1 ZINC000077010476 177146313 /nfs/dbraw/zinc/14/63/13/177146313.db2.gz XUQARIJCPHURQK-JTQLQIEISA-N 1 0 274.328 0.121 50 0 CCAARO COc1cc(F)c(C(=O)N[C@@H]2CC[NH2+]C[C@H]2O)c(F)c1 ZINC000077459963 177271822 /nfs/dbraw/zinc/27/18/22/177271822.db2.gz PZJQHYTXZJUBHD-GHMZBOCLSA-N 1 0 286.278 0.426 50 0 CCAARO Cc1nccn1CCCn1cc(O[C@@H]2COC[C@@H]2[NH3+])cn1 ZINC000685941840 545871330 /nfs/dbraw/zinc/87/13/30/545871330.db2.gz CJRKWPUNZUIMIK-UONOGXRCSA-N 1 0 291.355 0.583 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)CCc2cnn(C)c2)C1 ZINC000068492297 544447381 /nfs/dbraw/zinc/44/73/81/544447381.db2.gz FDHFDAHOTRKWOW-CQSZACIVSA-N 1 0 294.399 0.437 50 0 CCAARO C[C@H](C(=O)N1C[C@@H](C)[C@@H]([NH+](C)C)C1)N1CCCCC1=O ZINC000089937140 544518030 /nfs/dbraw/zinc/51/80/30/544518030.db2.gz FBBBGIYBYRZBNK-UPJWGTAASA-N 1 0 281.400 0.796 50 0 CCAARO CCCn1ccnc1C[N@H+]1C[C@@H]2C[C@@H](O)[C@@H](O)C[C@@H]2C1 ZINC000216247380 544814229 /nfs/dbraw/zinc/81/42/29/544814229.db2.gz RHHRUNWZDBYJSA-LVEBTZEWSA-N 1 0 279.384 0.857 50 0 CCAARO CS(=O)(=O)NCc1ccccc1CN1CCOCC1 ZINC000048442054 260199620 /nfs/dbraw/zinc/19/96/20/260199620.db2.gz AIXSRJCSKTYHIZ-UHFFFAOYSA-N 1 0 284.381 0.568 50 0 CCAARO CC1CC[NH+](Cn2cnc3c2c(=O)n(C)c(=O)n3C)CC1 ZINC000000529808 273599584 /nfs/dbraw/zinc/59/95/84/273599584.db2.gz NCQBWJBALVNKEY-UHFFFAOYSA-N 1 0 291.355 0.123 50 0 CCAARO C[NH2+]CCN(C)c1ccc2nnc(C(F)(F)F)n2n1 ZINC000234375808 273961785 /nfs/dbraw/zinc/96/17/85/273961785.db2.gz VHHPUDBHWWYIHC-UHFFFAOYSA-N 1 0 274.250 0.799 50 0 CCAARO C/C=C\CS(=O)(=O)NC[C@@H](O)C[NH+]1CCC(C)CC1 ZINC000221672441 275404388 /nfs/dbraw/zinc/40/43/88/275404388.db2.gz MUIINMNJUILAKG-DHCBQETCSA-N 1 0 290.429 0.575 50 0 CCAARO CC(C)[C@H]1CN(c2ncccn2)C[C@@H]1NC(=O)C1([NH3+])CC1 ZINC000091644205 275714157 /nfs/dbraw/zinc/71/41/57/275714157.db2.gz YWZHRSDRUPCDLQ-NEPJUHHUSA-N 1 0 289.383 0.545 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)C2([NH3+])CCCC2)C1 ZINC000037815315 277055526 /nfs/dbraw/zinc/05/55/26/277055526.db2.gz JGTYGKUFFQYJHP-NSHDSACASA-N 1 0 253.346 0.385 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000261813442 277596068 /nfs/dbraw/zinc/59/60/68/277596068.db2.gz HEJGHLHITGRXSM-CKYFFXLPSA-N 1 0 265.357 0.336 50 0 CCAARO CS(=O)(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000048903324 278114139 /nfs/dbraw/zinc/11/41/39/278114139.db2.gz WAIXCICOFIUZEP-GFCCVEGCSA-N 1 0 254.355 0.810 50 0 CCAARO Cc1ccccc1OC[C@H](O)C[NH+](CCO)CCO ZINC000002710199 278952838 /nfs/dbraw/zinc/95/28/38/278952838.db2.gz ZMABKEUWPOGQAL-CYBMUJFWSA-N 1 0 269.341 0.021 50 0 biogenic CCAARO C[C@@H]1CN(C[C@@H](O)C(F)(F)F)CC[N@@H+]1CC(C)(C)O ZINC000249427288 288184030 /nfs/dbraw/zinc/18/40/30/288184030.db2.gz YHPUGUGVQDEKGT-NXEZZACHSA-N 1 0 284.322 0.687 50 0 CCAARO O=C([C@@H]1CC[NH2+]C1)N1CCO[C@H]([C@H]2CCCO2)C1 ZINC000299739852 280094991 /nfs/dbraw/zinc/09/49/91/280094991.db2.gz SEANTZNMRFDAIM-UTUOFQBUSA-N 1 0 254.330 0.002 50 0 CCAARO CC[C@H]1C[N@H+](C)CCCN1S(=O)(=O)c1ccnn1C ZINC000240444229 281157596 /nfs/dbraw/zinc/15/75/96/281157596.db2.gz FWTUGZSAICHRQA-NSHDSACASA-N 1 0 286.401 0.525 50 0 CCAARO C[N@@H+]1CC[C@H]2CN(C(=O)[C@@H]3CCCCC(=O)N3)C[C@H]2C1 ZINC000408522482 290234499 /nfs/dbraw/zinc/23/44/99/290234499.db2.gz JUBVRNHDQKPJQF-XQQFMLRXSA-N 1 0 279.384 0.455 50 0 CCAARO Cc1cnc(C)c(N2CCC[C@@](O)(C[NH+](C)C)C2)n1 ZINC000072418441 292886931 /nfs/dbraw/zinc/88/69/31/292886931.db2.gz NYFDCQUWGGJDLN-CQSZACIVSA-N 1 0 264.373 0.986 50 0 CCAARO C[C@@H]1CN(C[C@@H]2CCCN2C(=O)C[NH3+])C[C@@H](C)O1 ZINC000237509583 297013949 /nfs/dbraw/zinc/01/39/49/297013949.db2.gz TVYMJWJLOMJTJP-UTUOFQBUSA-N 1 0 255.362 0.045 50 0 CCAARO CO[C@H](C)CC(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069773999 294214599 /nfs/dbraw/zinc/21/45/99/294214599.db2.gz YYNGBOAWDQKWKD-CHWSQXEVSA-N 1 0 286.416 0.963 50 0 CCAARO [NH3+]C1CCN([C@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1 ZINC000057218697 295214348 /nfs/dbraw/zinc/21/43/48/295214348.db2.gz PGPPRPRVMCERNW-AWEZNQCLSA-N 1 0 287.363 0.737 50 0 CCAARO [NH3+]C[C@H]1CCC[C@H]1NS(=O)(=O)c1ccc2c(c1)OCO2 ZINC000237849517 295273729 /nfs/dbraw/zinc/27/37/29/295273729.db2.gz FGRMBNJWUXSBJE-MWLCHTKSSA-N 1 0 298.364 0.821 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)[C@@H]2CC[C@H](C(F)(F)F)NC2=O)C1 ZINC000178329288 303455241 /nfs/dbraw/zinc/45/52/41/303455241.db2.gz TZZZUCZDJDQISS-IWSPIJDZSA-N 1 0 293.289 0.393 50 0 CCAARO O=S(=O)(N1CCCC1)N1C[C@H]2CC[C@@H](C1)[NH2+]C2 ZINC000534578965 328311002 /nfs/dbraw/zinc/31/10/02/328311002.db2.gz PTDQBPPHODDEDG-QWRGUYRKSA-N 1 0 259.375 0.011 50 0 CCAARO CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cccc(NC(C)=O)c1 ZINC000534581877 328312122 /nfs/dbraw/zinc/31/21/22/328312122.db2.gz TUKQTLGFUJSCNA-KBPBESRZSA-N 1 0 291.351 0.704 50 0 CCAARO O=S(=O)(NC[C@]1(O)CCC[NH2+]C1)c1ccccc1 ZINC000534638590 328334963 /nfs/dbraw/zinc/33/49/63/328334963.db2.gz NCYKTLAXPBYACL-LBPRGKRZSA-N 1 0 270.354 0.079 50 0 CCAARO [NH3+][C@@H]1CN(C(=O)NC23CC4CC(CC(C4)C2)C3)C[C@H]1O ZINC000534647957 328343177 /nfs/dbraw/zinc/34/31/77/328343177.db2.gz CDNMRUGYXMIGCX-RGVKIIRZSA-N 1 0 279.384 0.669 50 0 CCAARO CCc1nc(CNC(=O)[C@@H]2NCCc3nc[nH]c32)cs1 ZINC000534658091 328341126 /nfs/dbraw/zinc/34/11/26/328341126.db2.gz TVNZTXIWLAUKLL-GFCCVEGCSA-N 1 0 291.380 0.932 50 0 CCAARO COc1cc(NCC[NH+]2CCC(CO)CC2)nc(OC)n1 ZINC000534664789 328344826 /nfs/dbraw/zinc/34/48/26/328344826.db2.gz BTPZPFLPGCCVNM-UHFFFAOYSA-N 1 0 296.371 0.610 50 0 CCAARO c1cc2c(ncnc2N2C[C@@H]3[NH2+]CCO[C@H]3C2)s1 ZINC000534674798 328344998 /nfs/dbraw/zinc/34/49/98/328344998.db2.gz QOHBCUUKRQTRRO-UWVGGRQHSA-N 1 0 262.338 0.868 50 0 CCAARO CC1(NC(=O)c2ccc3c(c2)NC(=O)CO3)CC[NH2+]CC1 ZINC000193367328 335968926 /nfs/dbraw/zinc/96/89/26/335968926.db2.gz BWSWEUNBWRUKNF-UHFFFAOYSA-N 1 0 289.335 0.889 50 0 CCAARO CC(=O)c1cccc(OC[C@@H](O)C[N@H+](C)CCO)c1 ZINC000068048421 518452744 /nfs/dbraw/zinc/45/27/44/518452744.db2.gz LXNNBBSFDGDZCR-ZDUSSCGKSA-N 1 0 267.325 0.553 50 0 CCAARO C[C@@H]1[C@H](C)N(C(=O)c2ccn(C)n2)[C@@H](C)C[N@@H+]1C ZINC000585090161 545102658 /nfs/dbraw/zinc/10/26/58/545102658.db2.gz WQJMBUNHEJJQLR-AXFHLTTASA-N 1 0 250.346 0.973 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C2)cc1C ZINC000052093375 525072729 /nfs/dbraw/zinc/07/27/29/525072729.db2.gz HEOTWOWFUUIXNQ-SNVBAGLBSA-N 1 0 270.354 0.644 50 0 CCAARO Cc1nn(C)cc1S(=O)(=O)N[C@@](C)(C[NH3+])CC(C)C ZINC000420460024 534835388 /nfs/dbraw/zinc/83/53/88/534835388.db2.gz RBAISSMDRZZAPE-GFCCVEGCSA-N 1 0 288.417 0.770 50 0 CCAARO CCC[NH+]1CCC(CNC(=O)Cn2ccnn2)CC1 ZINC000426424211 528183682 /nfs/dbraw/zinc/18/36/82/528183682.db2.gz HSLZLCFAMOSGNJ-UHFFFAOYSA-N 1 0 265.361 0.516 50 0 CCAARO CN(C)C(=O)c1cncc(N2CC[C@H](C[NH+](C)C)C2)n1 ZINC000670435243 545234666 /nfs/dbraw/zinc/23/46/66/545234666.db2.gz LMVHTYLZKSGICJ-LLVKDONJSA-N 1 0 277.372 0.566 50 0 CCAARO CC(C)C[N@@H+]1CC[C@@H](CN(C)c2cncc(C(N)=O)n2)C1 ZINC000670437755 545235121 /nfs/dbraw/zinc/23/51/21/545235121.db2.gz PGTPKYYMJREMMY-LBPRGKRZSA-N 1 0 291.399 0.990 50 0 CCAARO CC(C)c1nccc(CN2C[C@H](O)[C@@H]([NH+](C)C)C2)n1 ZINC000670461245 545236567 /nfs/dbraw/zinc/23/65/67/545236567.db2.gz GCUBDOBBRSZCDX-STQMWFEESA-N 1 0 264.373 0.707 50 0 CCAARO COc1cc(C)ccc1OCC[NH+]1C[C@@H](CO)[C@H](CO)C1 ZINC000670461422 545236574 /nfs/dbraw/zinc/23/65/74/545236574.db2.gz BASKHSVQQNAFAU-KBPBESRZSA-N 1 0 295.379 0.915 50 0 CCAARO CN1C(=O)N(C)C2(CC[NH+](C[C@@H]3CCOC3)CC2)C1=O ZINC000670463585 545236691 /nfs/dbraw/zinc/23/66/91/545236691.db2.gz MLBVVZWUMFNTQW-NSHDSACASA-N 1 0 281.356 0.381 50 0 CCAARO Cc1sc2ncn([C@@H]3C[NH2+]C[C@H]3O)c(=O)c2c1C ZINC000670474334 545237467 /nfs/dbraw/zinc/23/74/67/545237467.db2.gz ODSPYZRRMPLNEK-RKDXNWHRSA-N 1 0 265.338 0.580 50 0 CCAARO CC(C)[C@@H]([NH2+]Cc1cnn(C)c1)C(=O)N1CCOCC1 ZINC000096460034 528592739 /nfs/dbraw/zinc/59/27/39/528592739.db2.gz ZIAOYVFEJZJZRB-CYBMUJFWSA-N 1 0 280.372 0.393 50 0 CCAARO Cc1cc(NC(=O)[C@]23C[NH2+]C[C@H]2COCC3)nn1C ZINC000685941976 545870969 /nfs/dbraw/zinc/87/09/69/545870969.db2.gz KFXIFMYKWSTPIO-GXFFZTMASA-N 1 0 264.329 0.293 50 0 CCAARO [NH3+][C@@H]1CC[C@H]([C@@H]2CC[C@@H](C(F)(F)F)NC2)NC1 ZINC000757214573 581688642 /nfs/dbraw/zinc/68/86/42/581688642.db2.gz MPTXXDGECNEHEO-KYXWUPHJSA-N 1 0 251.296 0.996 50 0 CCAARO CC1(C)CN(CCNC(=O)[C@H]2[NH2+]CC23CCCC3)CCO1 ZINC000888101517 614656600 /nfs/dbraw/zinc/65/66/00/614656600.db2.gz GCRSLHKNKHTKNA-CYBMUJFWSA-N 1 0 295.427 0.746 50 0 CCAARO C[N@@H+]1CC[C@](C)(CNC(=O)/C=C/c2cnc(N)nc2)C1 ZINC000952979099 616452901 /nfs/dbraw/zinc/45/29/01/616452901.db2.gz QWWWTIYNTYLSJN-RDFMZFSFSA-N 1 0 275.356 0.530 50 0 CCAARO Cc1cc(N2CCCCC2)nc(N(CCO)CCO)[nH+]1 ZINC000004006227 625367849 /nfs/dbraw/zinc/36/78/49/625367849.db2.gz UCMNZTGXOTUPNE-UHFFFAOYSA-N 1 0 280.372 0.566 50 0 CCAARO Cn1c[n+](Cc2ccccc2)c2c1nc(N)[nH]c2=O ZINC000001233361 650026318 /nfs/dbraw/zinc/02/63/18/650026318.db2.gz KLKIOBAZRSIMDR-UHFFFAOYSA-O 1 0 256.289 0.180 50 0 CCAARO COCC[N@@H+]1CCC[C@H](C(=O)NCCc2cc[nH]n2)C1 ZINC000299758904 632864778 /nfs/dbraw/zinc/86/47/78/632864778.db2.gz LODKMOHASZIMBV-LBPRGKRZSA-N 1 0 280.372 0.427 50 0 CCAARO Cc1ncn(C)c1C(=O)NCCC[NH+]1CCC(O)CC1 ZINC000299772977 632869447 /nfs/dbraw/zinc/86/94/47/632869447.db2.gz DHTVMOYNWSHYMX-UHFFFAOYSA-N 1 0 280.372 0.305 50 0 CCAARO [NH3+][C@@H]1CCCCCN(C[C@@H](O)Cn2cccn2)C1 ZINC000864097250 645172480 /nfs/dbraw/zinc/17/24/80/645172480.db2.gz QZNZPXZKJVYUSV-CHWSQXEVSA-N 1 0 252.362 0.447 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@@H](C(=O)NCC[C@H]2CCCOC2)C1 ZINC000952976383 649614064 /nfs/dbraw/zinc/61/40/64/649614064.db2.gz KHLIROVKJHMKPY-CHWSQXEVSA-N 1 0 297.399 0.117 50 0 CCAARO O=c1cc(C[N@@H+]2CCC[C@@]3(CCOC3)C2)[nH]c(=O)[nH]1 ZINC000095360683 649756138 /nfs/dbraw/zinc/75/61/38/649756138.db2.gz VLHSPEXSTZSJCH-CYBMUJFWSA-N 1 0 265.313 0.066 50 0 CCAARO CCCc1nnc(N2CC[C@@](O)(C[NH+](C)C)C2)o1 ZINC000095358912 649756157 /nfs/dbraw/zinc/75/61/57/649756157.db2.gz QATGZFWOIHAKSL-GFCCVEGCSA-N 1 0 254.334 0.525 50 0 CCAARO O=C(NCc1nc[nH]n1)N1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000426612205 812918500 /nfs/dbraw/zinc/91/85/00/812918500.db2.gz BISDEARCKJQKKC-LBPRGKRZSA-N 1 0 264.333 0.090 50 0 CCAARO Cc1nc2c(c(N(C)C[C@H]3COCCO3)n1)CC[NH2+]CC2 ZINC000063883117 816226453 /nfs/dbraw/zinc/22/64/53/816226453.db2.gz ZJZXTHCGFTZMLH-LBPRGKRZSA-N 1 0 292.383 0.325 50 0 CCAARO O=C(NCc1csc(-c2cnccn2)n1)[C@H]1C=CC[NH2+]1 ZINC000820385705 821441153 /nfs/dbraw/zinc/44/11/53/821441153.db2.gz NHUBNTIIUICLNX-SNVBAGLBSA-N 1 0 287.348 0.744 50 0 CCAARO CC[NH+]1CCN(C2CCN(S(C)(=O)=O)CC2)CC1 ZINC000823112935 821505756 /nfs/dbraw/zinc/50/57/56/821505756.db2.gz RVDDDXBACUHQEA-UHFFFAOYSA-N 1 0 275.418 0.048 50 0 CCAARO CC[NH+]1CCN(C(C)(C)CNC(=O)c2cncnc2)CC1 ZINC000823112754 821508219 /nfs/dbraw/zinc/50/82/19/821508219.db2.gz CNZDONOSKPNTAX-UHFFFAOYSA-N 1 0 291.399 0.623 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)[C@H](C)Cn1cncn1 ZINC000827628032 821685222 /nfs/dbraw/zinc/68/52/22/821685222.db2.gz LBYIDZFFYKDUNV-GFCCVEGCSA-N 1 0 288.355 0.268 50 0 CCAARO CC(C)[N@@H+]1CCCC[C@@H]1CCNC(=O)CNC(N)=O ZINC000827838956 821699254 /nfs/dbraw/zinc/69/92/54/821699254.db2.gz UHKSRDJGGFPPGX-LLVKDONJSA-N 1 0 270.377 0.424 50 0 CCAARO O=C(C[C@@H]1CCOC1)N1CCC(O)(C[NH+]2CCCC2)CC1 ZINC000827909882 821707031 /nfs/dbraw/zinc/70/70/31/821707031.db2.gz XXNXQPKFYLCHQU-AWEZNQCLSA-N 1 0 296.411 0.862 50 0 CCAARO Cc1nncn1CC[NH+]1CCC2(CNC(=O)O2)CC1 ZINC000828305089 821757522 /nfs/dbraw/zinc/75/75/22/821757522.db2.gz BWQIPRYTHFSEGX-UHFFFAOYSA-N 1 0 265.317 0.161 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@@H]1CO)c1cccc(=O)[nH]1 ZINC000828710803 821809843 /nfs/dbraw/zinc/80/98/43/821809843.db2.gz GQSPATSXKNICFF-LLVKDONJSA-N 1 0 279.340 0.364 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@@H]1CO)c1ncccc1O ZINC000828711009 821810872 /nfs/dbraw/zinc/81/08/72/821810872.db2.gz YBPWKYOLWWMFPM-LLVKDONJSA-N 1 0 279.340 0.364 50 0 CCAARO O=C(Cc1ccccn1)NCC[NH+]1CCC(CO)CC1 ZINC000828719605 821810914 /nfs/dbraw/zinc/81/09/14/821810914.db2.gz GCYIJIDWVLQQOD-UHFFFAOYSA-N 1 0 277.368 0.445 50 0 CCAARO Nc1ccc(O)cc1C(=O)NCC[N@@H+]1CCCC[C@@H]1CO ZINC000828710829 821810953 /nfs/dbraw/zinc/81/09/53/821810953.db2.gz LEQJNMHUJONHNM-LLVKDONJSA-N 1 0 293.367 0.551 50 0 CCAARO [NH3+]C[C@H](O)CNC(=O)c1ccc(Br)s1 ZINC000382536973 853850283 /nfs/dbraw/zinc/85/02/83/853850283.db2.gz HNSIYIUWLBXZKZ-YFKPBYRVSA-N 1 0 279.159 0.560 50 0 CCAARO COC[C@]1(O)CC[N@H+](CCN2CCCC2=O)CC1(C)C ZINC000219610739 839587245 /nfs/dbraw/zinc/58/72/45/839587245.db2.gz WUQTUTCLEVIZFD-OAHLLOKOSA-N 1 0 284.400 0.718 50 0 CCAARO CCCCCOCC(=O)N1CN(CC[NH+](C)C)C(=O)[C@H]1C ZINC000585089891 839593386 /nfs/dbraw/zinc/59/33/86/839593386.db2.gz AUOBHBUJJHHRBB-CYBMUJFWSA-N 1 0 299.415 0.772 50 0 CCAARO CC1(C)C[C@H](O)CCN(C(=O)C2C[NH+]([C@@H]3CCOC3)C2)C1 ZINC000585131777 839617410 /nfs/dbraw/zinc/61/74/10/839617410.db2.gz FZPZPDKEEBNESV-ZIAGYGMSSA-N 1 0 296.411 0.717 50 0 CCAARO CC[N@@H+]1C[C@@H](NC(=O)CSCC(N)=O)C(C)(C)C1 ZINC000952877594 841581376 /nfs/dbraw/zinc/58/13/76/841581376.db2.gz SIABNHFAOYZHJR-SECBINFHSA-N 1 0 273.402 0.051 50 0 CCAARO C[C@@H](Nc1ncnc2c1CC[NH2+]CC2)c1nnc(N)s1 ZINC000072475306 854039648 /nfs/dbraw/zinc/03/96/48/854039648.db2.gz FKVUPXVVDGDXBL-SSDOTTSWSA-N 1 0 291.384 0.772 50 0 CCAARO COCCc1noc(CN2CC3(CC[NH2+]CC3)OC2=O)n1 ZINC000095511899 185001772 /nfs/dbraw/zinc/00/17/72/185001772.db2.gz NKCDCWAWGYRQOV-UHFFFAOYSA-N 1 0 296.327 0.333 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)CC2([NH3+])CCC2)C1 ZINC000094294612 349565736 /nfs/dbraw/zinc/56/57/36/349565736.db2.gz DNMJGBFGGINXEZ-NSHDSACASA-N 1 0 253.346 0.385 50 0 CCAARO COC[C@@H](O)CN(C)c1cc(C(C)C)[nH+]c(N)n1 ZINC000095366267 349603072 /nfs/dbraw/zinc/60/30/72/349603072.db2.gz CUJJKKQJMAFDJB-VIFPVBQESA-N 1 0 254.334 0.626 50 0 CCAARO C[N@@H+]1CCC[C@H](CCC(=O)NCCc2nnc(N)s2)C1 ZINC000095373145 349603928 /nfs/dbraw/zinc/60/39/28/349603928.db2.gz HGBHNMCHZBQTEJ-SNVBAGLBSA-N 1 0 297.428 0.901 50 0 CCAARO Cn1c(Cn2ccnc2)nnc1[C@@H]1CCCN(CC[NH3+])C1 ZINC000095383067 349606157 /nfs/dbraw/zinc/60/61/57/349606157.db2.gz ORLSARPEBBQNOL-GFCCVEGCSA-N 1 0 289.387 0.198 50 0 CCAARO CCNC(=O)N(C)CC1CC[NH+](C[C@@H](C)O)CC1 ZINC000095461022 349612567 /nfs/dbraw/zinc/61/25/67/349612567.db2.gz HRNLWDZNKYELID-LLVKDONJSA-N 1 0 257.378 0.741 50 0 CCAARO C[N@H+](CCN1CCOCC1)[C@H]1Cc2ccccc2[C@@H]1O ZINC000095987231 349616444 /nfs/dbraw/zinc/61/64/44/349616444.db2.gz IZLMUVQGPNKVDN-HOTGVXAUSA-N 1 0 276.380 0.909 50 0 CCAARO O=C(c1ccc[nH]1)N1CC[N@@H+](C2CCOCC2)C[C@H](O)C1 ZINC000097076432 349625998 /nfs/dbraw/zinc/62/59/98/349625998.db2.gz JMBFQXXPPNGWOL-ZDUSSCGKSA-N 1 0 293.367 0.312 50 0 CCAARO COc1ccc([C@@H](C[NH+]2CCCC2)NC(=O)CO)cc1 ZINC000097050766 349625318 /nfs/dbraw/zinc/62/53/18/349625318.db2.gz NYONUDJDBYCUDG-CQSZACIVSA-N 1 0 278.352 0.941 50 0 CCAARO O=C(NCc1cc2n(n1)CC[NH2+]C2)c1cc(Cl)c[nH]1 ZINC000097823615 349649378 /nfs/dbraw/zinc/64/93/78/349649378.db2.gz GPUGEPBPBDDYKC-UHFFFAOYSA-N 1 0 279.731 0.898 50 0 CCAARO Cc1nn(C)cc1C[NH+]1CCC2(C[C@@H](O)CO2)CC1 ZINC000097514336 349642816 /nfs/dbraw/zinc/64/28/16/349642816.db2.gz KRHSPGOZDZSCSO-CYBMUJFWSA-N 1 0 265.357 0.844 50 0 CCAARO Cn1nccc1CCC(=O)NCC[C@@H]1CCC[NH2+]1 ZINC000097572209 349643508 /nfs/dbraw/zinc/64/35/08/349643508.db2.gz VXUDHAHLOHJHQH-NSHDSACASA-N 1 0 250.346 0.611 50 0 CCAARO COCc1c(C)onc1C(=O)NCCC[NH+](C)C ZINC000097698875 349646734 /nfs/dbraw/zinc/64/67/34/349646734.db2.gz OBKRWDWYISVQLD-UHFFFAOYSA-N 1 0 255.318 0.811 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1cn(Cc2cccs2)nn1 ZINC000126006381 187210913 /nfs/dbraw/zinc/21/09/13/187210913.db2.gz YYSBOZDTJCCXPI-JTQLQIEISA-N 1 0 291.380 0.822 50 0 CCAARO CCOC(=O)[C@]12CNC(=O)[C@H]1C[N@H+](Cc1ccccc1)C2 ZINC000601014158 362129498 /nfs/dbraw/zinc/12/94/98/362129498.db2.gz AEIQIDJIDDKKDS-CJNGLKHVSA-N 1 0 288.347 0.798 50 0 CCAARO COc1ccccc1-n1cnnc1CN1CC[NH2+]CC1 ZINC000085346260 179029252 /nfs/dbraw/zinc/02/92/52/179029252.db2.gz ZIEGVOHLCYELKX-UHFFFAOYSA-N 1 0 273.340 0.681 50 0 CCAARO COCc1ccc(CN(C)C[C@@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000328598971 201952572 /nfs/dbraw/zinc/95/25/72/201952572.db2.gz PMJUJYOWSNLIFK-LSDHHAIUSA-N 1 0 264.369 0.988 50 0 CCAARO CC1=[N+](S(=O)(=O)c2ccc(F)cc2)CCN1C ZINC000001404039 347954960 /nfs/dbraw/zinc/95/49/60/347954960.db2.gz NHPBFZBGACJZPG-UHFFFAOYSA-N 1 0 257.310 0.891 50 0 CCAARO CC(C)(C)[NH2+]C[C@H](O)COc1cccc2[nH]c(=O)[nH]c21 ZINC000003979132 347988542 /nfs/dbraw/zinc/98/85/42/347988542.db2.gz UMQUQWCJKFOUGV-VIFPVBQESA-N 1 0 279.340 0.984 50 0 in-vivo CCAARO Nc1ncnc2c1ncn2CC[NH2+]CCCCCO ZINC000004334664 347993225 /nfs/dbraw/zinc/99/32/25/347993225.db2.gz CVPTTZZCRDVGSU-UHFFFAOYSA-N 1 0 264.333 0.161 50 0 investigational CCAARO CC[C@H](C)NC(=O)C(=O)NC[C@H]1CCC[N@@H+]1CC ZINC000004497944 347995930 /nfs/dbraw/zinc/99/59/30/347995930.db2.gz GCKKTODIRTYWCM-WDEREUQCSA-N 1 0 255.362 0.502 50 0 CCAARO C[NH2+]CC(=O)N1CCN(Cc2cccc(C)c2)CC1 ZINC000003416055 347982559 /nfs/dbraw/zinc/98/25/59/347982559.db2.gz LTOIZTKCRYNQDM-UHFFFAOYSA-N 1 0 261.369 0.859 50 0 CCAARO CSCCC[NH+]1CCN(CCOCCO)CC1 ZINC000019634964 348066070 /nfs/dbraw/zinc/06/60/70/348066070.db2.gz SIKMGQZFMGOAFA-UHFFFAOYSA-N 1 0 262.419 0.366 50 0 CCAARO Cc1ccc(S(=O)(=O)NCCN2CC[NH2+]CC2)cc1 ZINC000019680828 348067248 /nfs/dbraw/zinc/06/72/48/348067248.db2.gz PSRMWQDBWRSQAF-UHFFFAOYSA-N 1 0 283.397 0.179 50 0 CCAARO CN1CC[NH+](C[C@@]2(O)CCCN(CC3CCC3)C2=O)CC1 ZINC000019795030 348070121 /nfs/dbraw/zinc/07/01/21/348070121.db2.gz AVZYDAOIWKKFHP-INIZCTEOSA-N 1 0 295.427 0.387 50 0 CCAARO COC(=O)c1ccc(CN2CC[N@H+](C)[C@@H](CCO)C2)cc1 ZINC000019838181 348071814 /nfs/dbraw/zinc/07/18/14/348071814.db2.gz LXSBCRVLWWPZGJ-HNNXBMFYSA-N 1 0 292.379 0.972 50 0 CCAARO C[C@H]1NC(=O)[C@H]2CN(Cc3ccccc3F)CCN2C1=O ZINC000014749334 348036829 /nfs/dbraw/zinc/03/68/29/348036829.db2.gz BMDKDOSUUGUXQC-ZWNOBZJWSA-N 1 0 291.326 0.357 50 0 CCAARO COc1cccc2c1OC[C@@H]([NH2+]CCN1CCNC1=O)C2 ZINC000015061532 348038661 /nfs/dbraw/zinc/03/86/61/348038661.db2.gz UXGAYVOVJQSDAU-LBPRGKRZSA-N 1 0 291.351 0.614 50 0 CCAARO Cc1cc2c(ncn(CCN3CC[NH2+]CC3)c2=O)s1 ZINC000032598127 348135058 /nfs/dbraw/zinc/13/50/58/348135058.db2.gz NJNSBNJOMXSNLH-UHFFFAOYSA-N 1 0 278.381 0.672 50 0 CCAARO C[n+]1ccn(C(=O)N2CCN(c3ccccn3)CC2)c1 ZINC000032628694 348136209 /nfs/dbraw/zinc/13/62/09/348136209.db2.gz TWQKYHHQVDEGQT-UHFFFAOYSA-N 1 0 272.332 0.498 50 0 CCAARO CCOc1cccc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)c1 ZINC000037679742 348198569 /nfs/dbraw/zinc/19/85/69/348198569.db2.gz MWRSZOLIBMTOKT-AAEUAGOBSA-N 1 0 264.325 0.424 50 0 CCAARO O=C(Nc1cnn(Cc2ccccc2)c1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037770097 348203231 /nfs/dbraw/zinc/20/32/31/348203231.db2.gz HKFSKMAHYYEBKX-ZIAGYGMSSA-N 1 0 286.335 0.593 50 0 CCAARO CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037801068 348205362 /nfs/dbraw/zinc/20/53/62/348205362.db2.gz FSXGOXITCZUACM-NEPJUHHUSA-N 1 0 292.335 0.487 50 0 CCAARO CN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037801116 348205849 /nfs/dbraw/zinc/20/58/49/348205849.db2.gz GADGAJYSWCZKTO-MNOVXSKESA-N 1 0 278.308 0.097 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N1CCN(Cc2cccnc2)CC1 ZINC000037818442 348209998 /nfs/dbraw/zinc/20/99/98/348209998.db2.gz PXKLOCVCXVMWCY-AWEZNQCLSA-N 1 0 276.384 0.709 50 0 CCAARO Cc1nn([C@H]2CCS(=O)(=O)C2)c(C)c1N1CC[NH2+]CC1 ZINC000042379501 348277351 /nfs/dbraw/zinc/27/73/51/348277351.db2.gz JGUMVLQIMLRVEG-LBPRGKRZSA-N 1 0 298.412 0.269 50 0 CCAARO [NH3+]C[C@@H]1CCN(S(=O)(=O)c2cc(F)cc(F)c2)C1 ZINC000050246928 348472068 /nfs/dbraw/zinc/47/20/68/348472068.db2.gz FGJFSYSIHQKDCA-QMMMGPOBSA-N 1 0 276.308 0.934 50 0 CCAARO [NH3+]C[C@H]1CCN(S(=O)(=O)c2ccccc2F)C1 ZINC000050246533 348472226 /nfs/dbraw/zinc/47/22/26/348472226.db2.gz ABTJRWBUXIBUNZ-SECBINFHSA-N 1 0 258.318 0.795 50 0 CCAARO Cc1ccc(F)c(C(=O)N2CCO[C@@H](C[NH3+])C2)c1 ZINC000052980556 348518747 /nfs/dbraw/zinc/51/87/47/348518747.db2.gz RSNQGUUBUKIOOW-JTQLQIEISA-N 1 0 252.289 0.934 50 0 CCAARO O=C(CN1CC[NH2+]CC1)c1ccc2c(c1)NC(=O)CO2 ZINC000061957871 348661295 /nfs/dbraw/zinc/66/12/95/348661295.db2.gz JNQNKWVWUKLUAW-UHFFFAOYSA-N 1 0 275.308 0.105 50 0 CCAARO COc1ccccc1OCC(=O)N(C)[C@H]1CC[NH2+]C1 ZINC000058233540 348623280 /nfs/dbraw/zinc/62/32/80/348623280.db2.gz SFZCIWQUCCSXER-NSHDSACASA-N 1 0 264.325 0.894 50 0 CCAARO CC(=O)Nc1ccc(OC[C@@H](O)C[N@H+](C)CCO)cc1 ZINC000058505794 348628497 /nfs/dbraw/zinc/62/84/97/348628497.db2.gz MMCVBLUOSRVOPY-ZDUSSCGKSA-N 1 0 282.340 0.309 50 0 CCAARO CC(C)[NH+]1CCN(C(=O)CCn2cnnc2)CC1 ZINC000065394199 348712749 /nfs/dbraw/zinc/71/27/49/348712749.db2.gz JZPHYJXPQFBXBP-UHFFFAOYSA-N 1 0 251.334 0.221 50 0 CCAARO C[NH+]1CCN(C(C)(C)CNC(=O)Nc2cn[nH]c2)CC1 ZINC000065415648 348715301 /nfs/dbraw/zinc/71/53/01/348715301.db2.gz WWJREXLKJVTCOF-UHFFFAOYSA-N 1 0 280.376 0.557 50 0 CCAARO [NH3+]C[C@@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1 ZINC000066339740 348739740 /nfs/dbraw/zinc/73/97/40/348739740.db2.gz ANPTUIJETQUQQQ-VIFPVBQESA-N 1 0 276.262 0.827 50 0 CCAARO O=C(CC[NH2+]CCc1c[nH]cn1)NCc1ccco1 ZINC000065375247 348711360 /nfs/dbraw/zinc/71/13/60/348711360.db2.gz MLPRCRJCBHWYJQ-UHFFFAOYSA-N 1 0 262.313 0.841 50 0 CCAARO CN(C[C@]1(C)CC[N@H+](C)C1)C(=O)CCn1cncn1 ZINC000067559452 348777720 /nfs/dbraw/zinc/77/77/20/348777720.db2.gz JCJGCEKJGWEPGC-CYBMUJFWSA-N 1 0 265.361 0.468 50 0 CCAARO O=C(CO)NCC[C@H]1CCC[N@H+](Cc2ccco2)C1 ZINC000067820405 348785969 /nfs/dbraw/zinc/78/59/69/348785969.db2.gz RHMWNNCAYFQVGS-GFCCVEGCSA-N 1 0 266.341 0.990 50 0 CCAARO O=C(CN(CCO)C1CC1)NC1CC[NH+](C2CC2)CC1 ZINC000068299118 348806908 /nfs/dbraw/zinc/80/69/08/348806908.db2.gz LKVGCLZLBKZMBT-UHFFFAOYSA-N 1 0 281.400 0.186 50 0 CCAARO COCC[N@H+](C)[C@@H](C)c1cccc(S(N)(=O)=O)c1 ZINC000069484085 348847608 /nfs/dbraw/zinc/84/76/08/348847608.db2.gz CTHJYYOWIPKFQN-JTQLQIEISA-N 1 0 272.370 0.973 50 0 CCAARO CCC[NH+]1CCN(CCn2nc3ccccn3c2=O)CC1 ZINC000069415028 348844574 /nfs/dbraw/zinc/84/45/74/348844574.db2.gz UJHNHTALYQFDRH-UHFFFAOYSA-N 1 0 289.383 0.524 50 0 CCAARO O=C(CC[N@@H+](CCO)Cc1ccsc1)N1CCOCC1 ZINC000069586349 348853036 /nfs/dbraw/zinc/85/30/36/348853036.db2.gz FCJJUALIAYALGP-UHFFFAOYSA-N 1 0 298.408 0.791 50 0 CCAARO COc1cc(C[NH2+]C[C@H]2CN(C)CCO2)cc2c1OCO2 ZINC000069581336 348853146 /nfs/dbraw/zinc/85/31/46/348853146.db2.gz FTNFFUJDXLEMEM-LBPRGKRZSA-N 1 0 294.351 0.844 50 0 CCAARO COc1ccc(CNC(=O)C[N@@H+]2CCC[C@@H]2CO)cc1 ZINC000069599818 348854194 /nfs/dbraw/zinc/85/41/94/348854194.db2.gz XWGKDJZJEPAVFI-CYBMUJFWSA-N 1 0 278.352 0.768 50 0 CCAARO CC[C@H]1CN(Cc2noc(C)n2)CC[N@@H+]1CCOC ZINC000069739235 348859653 /nfs/dbraw/zinc/85/96/53/348859653.db2.gz NUAVSCOJUHICNC-LBPRGKRZSA-N 1 0 268.361 0.921 50 0 CCAARO C[NH+](C)C[C@@H]1CN(CC(=O)N2CCCCC2)CCO1 ZINC000069818972 348862114 /nfs/dbraw/zinc/86/21/14/348862114.db2.gz APAGOAMTVOFOJR-CYBMUJFWSA-N 1 0 269.389 0.261 50 0 CCAARO C[C@@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@@H]1Cn1cccn1 ZINC000070003956 348868603 /nfs/dbraw/zinc/86/86/03/348868603.db2.gz OLAMECBLWRKBRT-UONOGXRCSA-N 1 0 292.383 0.595 50 0 CCAARO COc1ccc(C(=O)N[C@@H]2CC[C@@H]([NH3+])C2)c(OC)n1 ZINC000071774937 348911039 /nfs/dbraw/zinc/91/10/39/348911039.db2.gz YEPALCDWZVAKNH-RKDXNWHRSA-N 1 0 265.313 0.708 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(c2ncnc3c2cnn3C)C[C@H]1C ZINC000071859497 348912001 /nfs/dbraw/zinc/91/20/01/348912001.db2.gz LOTAZVQZFVQYSP-GHMZBOCLSA-N 1 0 290.371 0.255 50 0 CCAARO Cc1cc(N2CCc3nn(C)c(=O)cc3C2)nc(N)[nH+]1 ZINC000072302209 348921289 /nfs/dbraw/zinc/92/12/89/348921289.db2.gz NGVDHPNSSYIBAS-UHFFFAOYSA-N 1 0 272.312 0.024 50 0 CCAARO c1ccc(C[NH2+]C[C@H]([C@H]2CCOC2)N2CCOCC2)nc1 ZINC000075763649 349050472 /nfs/dbraw/zinc/05/04/72/349050472.db2.gz KWWFMSCQBPXVKL-GOEBONIOSA-N 1 0 291.395 0.909 50 0 CCAARO C[C@H]([NH3+])C(=O)N[C@@H](C)C(=O)NCCc1ccccc1 ZINC000075279642 349030857 /nfs/dbraw/zinc/03/08/57/349030857.db2.gz WZGZWQKOOXUACD-QWRGUYRKSA-N 1 0 263.341 0.197 50 0 CCAARO CCCOCC(=O)N1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000078788475 349152811 /nfs/dbraw/zinc/15/28/11/349152811.db2.gz HYTKJNAHEGBYSE-OLZOCXBDSA-N 1 0 270.373 0.471 50 0 CCAARO O=C1C[C@@]2(CC[N@H+](Cc3cccc4nonc43)C2)C(=O)N1 ZINC000082092273 349291105 /nfs/dbraw/zinc/29/11/05/349291105.db2.gz HOEVVZQDPKGWEH-CQSZACIVSA-N 1 0 286.291 0.461 50 0 CCAARO O=C(c1c[nH]cn1)N1CC[NH+](C2CCOCC2)CC1 ZINC000082991729 349301528 /nfs/dbraw/zinc/30/15/28/349301528.db2.gz QCHZFBNOYHQOIA-UHFFFAOYSA-N 1 0 264.329 0.347 50 0 CCAARO CCCc1noc(CN2CC[NH+](C[C@H](O)CC)CC2)n1 ZINC000084759056 349327603 /nfs/dbraw/zinc/32/76/03/349327603.db2.gz LVBFZMHGVVHUSP-GFCCVEGCSA-N 1 0 282.388 0.911 50 0 CCAARO O=C1CCCN1C[C@@H](O)C[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000084613360 349323563 /nfs/dbraw/zinc/32/35/63/349323563.db2.gz UNIJUVZWDRBBKV-OLZOCXBDSA-N 1 0 292.383 0.572 50 0 CCAARO CC(=O)Nc1cc(S(=O)(=O)NCC[NH+](C)C)ccc1C ZINC000089644316 349397301 /nfs/dbraw/zinc/39/73/01/349397301.db2.gz FZKPLCFNCTVVBR-UHFFFAOYSA-N 1 0 299.396 0.793 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2cnc(C)cn2)CC1 ZINC000089702231 349402079 /nfs/dbraw/zinc/40/20/79/349402079.db2.gz RVTFLUDWRGXENY-UHFFFAOYSA-N 1 0 292.383 0.873 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)[C@@H]1CNC(=O)N1)c1ccc(F)cc1 ZINC000089312185 349381992 /nfs/dbraw/zinc/38/19/92/349381992.db2.gz MISBKXAVMCNXAV-NWDGAFQWSA-N 1 0 294.330 0.226 50 0 CCAARO O=C(CCn1cncn1)N1CC[C@H](C[NH+]2CCCC2)C1 ZINC000127295649 350165658 /nfs/dbraw/zinc/16/56/58/350165658.db2.gz UHEAVFASOBPMNT-CYBMUJFWSA-N 1 0 277.372 0.613 50 0 CCAARO Nc1nc(NCCN2CCNC2=O)c2c([nH+]1)CCCC2 ZINC000091434263 180154562 /nfs/dbraw/zinc/15/45/62/180154562.db2.gz VFECBNSHKJGJAJ-UHFFFAOYSA-N 1 0 276.344 0.375 50 0 CCAARO [NH3+][C@H]1CN(C(=O)c2cnc(C3CC3)[nH]c2=O)C[C@@H]1C1CC1 ZINC000091474837 180165392 /nfs/dbraw/zinc/16/53/92/180165392.db2.gz YTCXKLTUMPFSPB-NEPJUHHUSA-N 1 0 288.351 0.457 50 0 CCAARO Cn1ccnc1CN1C[C@H](CO)[C@H](C[NH+]2CCCCC2)C1 ZINC000091724426 180242525 /nfs/dbraw/zinc/24/25/25/180242525.db2.gz JCNFUJLMVVDTFI-HUUCEWRRSA-N 1 0 292.427 0.946 50 0 CCAARO Cc1nn(C)c(C)c1C[NH2+]C[C@H]1CN(C)CCO1 ZINC000105471581 186059513 /nfs/dbraw/zinc/05/95/13/186059513.db2.gz VYXBHMRKXLYQIR-LBPRGKRZSA-N 1 0 252.362 0.457 50 0 CCAARO C/C(=C\C(=O)NC[C@H](O)CN1CCOCC1)C(C)(C)C ZINC000132343339 350304467 /nfs/dbraw/zinc/30/44/67/350304467.db2.gz OBRNAPYFCFZCBW-SRXBQZRASA-N 1 0 284.400 0.788 50 0 CCAARO Cn1cc(C(=O)N2C[C@H]([NH3+])[C@@H](C3CC3)C2)ccc1=O ZINC000091915144 180286059 /nfs/dbraw/zinc/28/60/59/180286059.db2.gz OKVFUTQXMJFTQP-NEPJUHHUSA-N 1 0 261.325 0.195 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CN(c2ncccn2)C[C@@H]1CO ZINC000091987747 180299122 /nfs/dbraw/zinc/29/91/22/180299122.db2.gz YOTPGSMQABZGHB-CHWSQXEVSA-N 1 0 280.372 0.100 50 0 CCAARO CC(C)[NH+]1CCC(NC(=O)Cn2ncsc2=O)CC1 ZINC000135471191 350397547 /nfs/dbraw/zinc/39/75/47/350397547.db2.gz SQDMCBLZHOMSCB-UHFFFAOYSA-N 1 0 284.385 0.294 50 0 CCAARO CC[C@@H]1CN([C@@H]2CCOC2=O)CC[N@@H+]1C[C@H](C)O ZINC000106906749 186150268 /nfs/dbraw/zinc/15/02/68/186150268.db2.gz QHNXOWWQDGHQHP-QJPTWQEYSA-N 1 0 256.346 0.079 50 0 CCAARO Cc1c[nH]c(CN2CC[N@@H+](C)[C@@]3(C2)CCNC(=O)CC3)n1 ZINC000107410383 186173010 /nfs/dbraw/zinc/17/30/10/186173010.db2.gz PBXPJZRVPPPGKV-OAHLLOKOSA-N 1 0 291.399 0.504 50 0 CCAARO COC1(C(=O)N2CCOC(C)(C)C2)CC[NH2+]CC1 ZINC000152021651 350515730 /nfs/dbraw/zinc/51/57/30/350515730.db2.gz NMHNJABXFIJXCK-UHFFFAOYSA-N 1 0 256.346 0.392 50 0 CCAARO COC[C@@H](C)C(=O)N1CCN(C[C@H]2CCCC[N@@H+]2C)CC1 ZINC000107281726 186165294 /nfs/dbraw/zinc/16/52/94/186165294.db2.gz PBYVGFWACLTPJG-HUUCEWRRSA-N 1 0 297.443 0.897 50 0 CCAARO CC1CC[NH+](C[C@H](O)CNCc2cncn2C)CC1 ZINC000109076621 186242650 /nfs/dbraw/zinc/24/26/50/186242650.db2.gz YAGFIMKGASVQQX-CQSZACIVSA-N 1 0 266.389 0.603 50 0 CCAARO COC(=O)CCN1CCN(Cc2csnn2)[C@H](C)C1 ZINC000154745247 350597699 /nfs/dbraw/zinc/59/76/99/350597699.db2.gz BNWYCCOALGXALF-SNVBAGLBSA-N 1 0 284.385 0.607 50 0 CCAARO C[N@@H+]1CC[C@@H](Oc2nccnc2N2CCOCC2)C1 ZINC000169792549 350840176 /nfs/dbraw/zinc/84/01/76/350840176.db2.gz OKTKQCYZHKXRNF-LLVKDONJSA-N 1 0 264.329 0.396 50 0 CCAARO CC(C)c1nc(N[C@@H](C)c2nc(=O)[nH][nH]2)nc(N(C)C)n1 ZINC000170087315 350842053 /nfs/dbraw/zinc/84/20/53/350842053.db2.gz UPQUHZSHNZBJHG-ZETCQYMHSA-N 1 0 292.347 0.646 50 0 CCAARO Cn1ccnc1CN1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000171644804 350924689 /nfs/dbraw/zinc/92/46/89/350924689.db2.gz ICZNLQQGQXYUJO-ZDUSSCGKSA-N 1 0 264.373 0.574 50 0 CCAARO [NH3+]C1(C(=O)N2CCO[C@H]([C@H]3CCCO3)C2)CCCC1 ZINC000178195378 351222581 /nfs/dbraw/zinc/22/25/81/351222581.db2.gz WTZMBAUMIAKKDO-NEPJUHHUSA-N 1 0 268.357 0.664 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccc(CNC(N)=O)cc2)CC[NH2+]1 ZINC000188464797 351598981 /nfs/dbraw/zinc/59/89/81/351598981.db2.gz LMXATVSIXFHXDC-SNVBAGLBSA-N 1 0 276.340 0.289 50 0 CCAARO CC[N@@H+]1CCC[C@H](NC(=O)N[C@@H](C)C(=O)N(C)C)C1 ZINC000189979614 351708450 /nfs/dbraw/zinc/70/84/50/351708450.db2.gz WMKRAOUPSVOTDW-QWRGUYRKSA-N 1 0 270.377 0.247 50 0 CCAARO CCc1cc(C)c(C(=O)N[C@H]2C[NH2+]C[C@@H]2OC)o1 ZINC000195554017 351918242 /nfs/dbraw/zinc/91/82/42/351918242.db2.gz FXNWUBBVQMOYDC-QWRGUYRKSA-N 1 0 252.314 0.867 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)C[C@@H](C)c1c(C)noc1C ZINC000195553966 351918647 /nfs/dbraw/zinc/91/86/47/351918647.db2.gz GDAKCPFNWVSDNX-ZHAHWJHGSA-N 1 0 281.356 0.888 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)c2cc(CO)ccn2)C1 ZINC000215685024 351936785 /nfs/dbraw/zinc/93/67/85/351936785.db2.gz KLHBZSFMQWQHCV-CYBMUJFWSA-N 1 0 293.367 0.272 50 0 CCAARO COCCN(Cc1ccncc1)C(=O)C[C@@H]1C[NH2+]CCO1 ZINC000215907750 351938508 /nfs/dbraw/zinc/93/85/08/351938508.db2.gz BYUINTNIZIJBSS-CQSZACIVSA-N 1 0 293.367 0.435 50 0 CCAARO CN(Cc1ccc(S(C)(=O)=O)cc1)C[C@H]1COCCO1 ZINC000216061296 351939557 /nfs/dbraw/zinc/93/95/57/351939557.db2.gz HAVHDMHCUAAIDS-ZDUSSCGKSA-N 1 0 299.392 0.937 50 0 CCAARO Cc1noc(CNC(=O)[C@H]2CCc3nc(C)[nH]c3C2)n1 ZINC000225519434 352007960 /nfs/dbraw/zinc/00/79/60/352007960.db2.gz RZQHYQAVZCFFNE-VIFPVBQESA-N 1 0 275.312 0.831 50 0 CCAARO O=C(N[C@H]1CC(=O)N(C2CC2)C1)[C@H]1CCc2nc[nH]c2C1 ZINC000225514271 352008095 /nfs/dbraw/zinc/00/80/95/352008095.db2.gz LAHXWOQNVVPEJP-UWVGGRQHSA-N 1 0 288.351 0.394 50 0 CCAARO Nc1nc(NCCc2cc[nH]n2)cc([C@H]2C[C@H]([NH3+])C2)n1 ZINC000219072922 351964266 /nfs/dbraw/zinc/96/42/66/351964266.db2.gz OUNZOFTYNBJLFI-DTORHVGOSA-N 1 0 273.344 0.641 50 0 CCAARO CC[C@H](CO)Nc1cc(C2CC([NH3+])C2)nc(N(C)C)n1 ZINC000220328640 351972577 /nfs/dbraw/zinc/97/25/77/351972577.db2.gz CCRCEXDICWDFFR-VQXHTEKXSA-N 1 0 279.388 0.930 50 0 CCAARO Cc1cnccc1CNC(=O)CC[NH+]1CCN(C)CC1 ZINC000221447833 351978857 /nfs/dbraw/zinc/97/88/57/351978857.db2.gz WFCHXQQAJXITLI-UHFFFAOYSA-N 1 0 276.384 0.644 50 0 CCAARO O=C(NCCC12CCC[NH+]1CCC2)c1c[nH]c(=O)cn1 ZINC000222548254 351983151 /nfs/dbraw/zinc/98/31/51/351983151.db2.gz PLXHGXUKQKMMBR-UHFFFAOYSA-N 1 0 276.340 0.931 50 0 CCAARO C[N@@H+]1CCN2CCN(C(=O)Cc3ccccc3O)C[C@@H]2C1 ZINC000223198766 351985854 /nfs/dbraw/zinc/98/58/54/351985854.db2.gz PJKXDLSEAXIHGV-AWEZNQCLSA-N 1 0 289.379 0.393 50 0 CCAARO CO[C@@H]1CN(S(=O)(=O)CC[NH+]2CCCC2)CC[C@@H]1C ZINC000225425477 352004223 /nfs/dbraw/zinc/00/42/23/352004223.db2.gz LUDVPGKCSVBMFU-QWHCGFSZSA-N 1 0 290.429 0.769 50 0 CCAARO CCc1ccc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)s1 ZINC000226316176 352022617 /nfs/dbraw/zinc/02/26/17/352022617.db2.gz INACQSZWIHJYIF-LDYMZIIASA-N 1 0 254.355 0.650 50 0 CCAARO CN(Cc1ccccc1)C[C@@H](O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000229317181 352089629 /nfs/dbraw/zinc/08/96/29/352089629.db2.gz IRFGNEMDWWWVJJ-HZPDHXFCSA-N 1 0 278.396 0.936 50 0 CCAARO C[C@@H]1CCCN(C(=O)COC[C@H]2CCCO2)[C@@H]1C[NH3+] ZINC000237500662 352269222 /nfs/dbraw/zinc/26/92/22/352269222.db2.gz UKYBIGGMPDPIMF-JHJVBQTASA-N 1 0 270.373 0.768 50 0 CCAARO Cc1cc(C)n(C2CN(C(=O)[C@@H]3CCC[N@H+]3C)C2)n1 ZINC000603878704 363164632 /nfs/dbraw/zinc/16/46/32/363164632.db2.gz BBDRRROZLNWHCK-ZDUSSCGKSA-N 1 0 262.357 0.977 50 0 CCAARO CN(CCN1CCCC1=O)C(=O)[C@H]1CCC[C@@H]1[NH3+] ZINC000237135449 352245556 /nfs/dbraw/zinc/24/55/56/352245556.db2.gz UKHJXKIWASVPMP-QWRGUYRKSA-N 1 0 253.346 0.195 50 0 CCAARO CC(C)(C)C[C@@H]([NH3+])C(=O)NCCSc1c[nH]nn1 ZINC000244900178 352315421 /nfs/dbraw/zinc/31/54/21/352315421.db2.gz ZXPRBSHDBYDGBZ-MRVPVSSYSA-N 1 0 271.390 0.777 50 0 CCAARO C[C@H]1CCCN(C(=O)CCN2CCCC2=O)[C@H]1C[NH3+] ZINC000237687499 352279100 /nfs/dbraw/zinc/27/91/00/352279100.db2.gz SKSPVWCFIIHFQZ-RYUDHWBXSA-N 1 0 267.373 0.585 50 0 CCAARO Cn1ccnc1C[C@H]1CCCN(C(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000237889633 352286748 /nfs/dbraw/zinc/28/67/48/352286748.db2.gz ICLNZPMVDAVJDJ-OLZOCXBDSA-N 1 0 276.384 0.953 50 0 CCAARO C[NH+](C)CCOC1CCN(C(=O)CCc2cn[nH]c2)CC1 ZINC000244748510 352312215 /nfs/dbraw/zinc/31/22/15/352312215.db2.gz OIZRFDFHLYSYCJ-UHFFFAOYSA-N 1 0 294.399 0.912 50 0 CCAARO Cc1c([C@@H](C)NC(=O)CC[NH+]2CCN(C)CC2)cnn1C ZINC000244788018 352312767 /nfs/dbraw/zinc/31/27/67/352312767.db2.gz QHVHILQAGZCGOJ-GFCCVEGCSA-N 1 0 293.415 0.543 50 0 CCAARO Cn1c(CN2CCn3cccc3C2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244811628 352314012 /nfs/dbraw/zinc/31/40/12/352314012.db2.gz SICDICPSLKBIER-TXEJJXNPSA-N 1 0 286.383 0.837 50 0 CCAARO COc1cccc(O)c1C(=O)N[C@@H]1C[C@@H](CO)[N@H+](C)C1 ZINC000244866514 352314460 /nfs/dbraw/zinc/31/44/60/352314460.db2.gz VXMNNMUWWFLQGX-ZJUUUORDSA-N 1 0 280.324 0.196 50 0 CCAARO C[NH+](C)[C@@H]1CCCN(CCn2cc[nH]c2=O)CC1 ZINC000244840374 352314561 /nfs/dbraw/zinc/31/45/61/352314561.db2.gz UMCSJJDSVXMFKI-GFCCVEGCSA-N 1 0 252.362 0.593 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)C[C@H]1CCCO1 ZINC000246952105 352389432 /nfs/dbraw/zinc/38/94/32/352389432.db2.gz DDOISEDHFICPNI-JHJVBQTASA-N 1 0 288.413 0.664 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(C[C@H]2CCCCO2)C[C@@H]1C ZINC000247386829 352412060 /nfs/dbraw/zinc/41/20/60/352412060.db2.gz WQPRGTKYPMNWOW-MELADBBJSA-N 1 0 256.390 0.942 50 0 CCAARO C[C@H](C(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1C)n1cncn1 ZINC000248115590 352431160 /nfs/dbraw/zinc/43/11/60/352431160.db2.gz IOACFDHGGRTJQV-JHJVBQTASA-N 1 0 277.372 0.924 50 0 CCAARO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C[C@H]2CCC=CO2)CC1 ZINC000249040623 352473983 /nfs/dbraw/zinc/47/39/83/352473983.db2.gz UTTGSEWWVPDYPQ-HUUCEWRRSA-N 1 0 293.411 0.918 50 0 CCAARO C[C@@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1ccncc1 ZINC000252666768 352521829 /nfs/dbraw/zinc/52/18/29/352521829.db2.gz CEHPJQAZQFWYHK-DGCLKSJQSA-N 1 0 283.397 0.841 50 0 CCAARO CCCNC(=O)[C@H](C)[NH2+][C@H]1CCCCC[C@H]1C(N)=O ZINC000253369944 352531273 /nfs/dbraw/zinc/53/12/73/352531273.db2.gz KITPZUVBQFIAHX-TUAOUCFPSA-N 1 0 269.389 0.925 50 0 CCAARO CN1C(=O)[C@H]2C[N@H+](Cc3ccccc3F)C[C@H]2C1=O ZINC000253390172 352531769 /nfs/dbraw/zinc/53/17/69/352531769.db2.gz CCNUUNLWKWPKNM-PHIMTYICSA-N 1 0 262.284 0.872 50 0 CCAARO CC(=O)N1CCN([C@@H]2C[N@@H+](C[C@H]3CCCO3)C[C@@H]2C)CC1 ZINC000257366274 352553349 /nfs/dbraw/zinc/55/33/49/352553349.db2.gz QETRANVCDIKPDR-NUEKZKHPSA-N 1 0 295.427 0.650 50 0 CCAARO Cc1nn[nH]c1C(=O)NCC1CC[NH+](C(C)C)CC1 ZINC000299757222 354047083 /nfs/dbraw/zinc/04/70/83/354047083.db2.gz JSPKLJWGIZXLSE-UHFFFAOYSA-N 1 0 265.361 0.963 50 0 CCAARO CCOCC[N@@H+]1CCC[C@H]([C@]2(C)NC(=O)NC2=O)C1 ZINC000299753993 354047540 /nfs/dbraw/zinc/04/75/40/354047540.db2.gz GHTZVIWEPYKAJB-GWCFXTLKSA-N 1 0 269.345 0.333 50 0 CCAARO Cc1n[nH]nc1C(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2[NH+](C)C ZINC000299756584 354047657 /nfs/dbraw/zinc/04/76/57/354047657.db2.gz HMENYXRUFOWGOE-IAZYJMLFSA-N 1 0 263.345 0.525 50 0 CCAARO O=C(NCc1nnc2n1CC[NH2+]CC2)c1cccc(F)c1 ZINC000299761628 354048513 /nfs/dbraw/zinc/04/85/13/354048513.db2.gz MBGXXGIGPRXQFJ-UHFFFAOYSA-N 1 0 289.314 0.493 50 0 CCAARO CC(C)C(=O)N[C@H](C)c1nnc2n1CC[NH2+]CC2 ZINC000299763888 354048597 /nfs/dbraw/zinc/04/85/97/354048597.db2.gz GTAHWSIJOVXUTL-SECBINFHSA-N 1 0 251.334 0.257 50 0 CCAARO O=c1[nH]ccn1CC[N@@H+](CCO)Cc1ccccc1 ZINC000299791688 354053554 /nfs/dbraw/zinc/05/35/54/354053554.db2.gz FFHWTZKHVMNNBB-UHFFFAOYSA-N 1 0 261.325 0.671 50 0 CCAARO CCC(=O)N[C@@H](c1nnc2n1CC[NH2+]CC2)C(C)C ZINC000299798290 354054473 /nfs/dbraw/zinc/05/44/73/354054473.db2.gz RWEDBOLIFXKOBQ-GFCCVEGCSA-N 1 0 265.361 0.647 50 0 CCAARO CN(C)S(=O)(=O)CC[N@@H+]1CCC[C@@H]1CCCO ZINC000310306672 354189479 /nfs/dbraw/zinc/18/94/79/354189479.db2.gz PBSYPQBNVQDBHM-LLVKDONJSA-N 1 0 264.391 0.115 50 0 CCAARO O=C(C1CCC1)N1C[C@H](CO)C2(C1)CC[NH2+]CC2 ZINC000409419508 358110890 /nfs/dbraw/zinc/11/08/90/358110890.db2.gz IGJLEBFGUJIWIN-GFCCVEGCSA-N 1 0 252.358 0.607 50 0 CCAARO C[NH+](C)CC(=O)N[C@@H]1CCc2nnc(C3CC3)n2CC1 ZINC000409420178 358111377 /nfs/dbraw/zinc/11/13/77/358111377.db2.gz CAQWMCFJEMEBAH-LLVKDONJSA-N 1 0 277.372 0.538 50 0 CCAARO COc1ccc([C@H]([NH3+])CC(=O)NCCO)cc1OC ZINC000584888410 359228385 /nfs/dbraw/zinc/22/83/85/359228385.db2.gz CVJXTDDXAQBJPR-SNVBAGLBSA-N 1 0 268.313 0.202 50 0 CCAARO C[NH+](C)CCN1CCN(C(=O)C2CCOCC2)CCC1=O ZINC000584890389 359230444 /nfs/dbraw/zinc/23/04/44/359230444.db2.gz JWFRSXJODJYROI-UHFFFAOYSA-N 1 0 297.399 0.036 50 0 CCAARO COCC1(CNC(=O)CN(C)C2CC[NH2+]CC2)CCC1 ZINC000584891214 359230811 /nfs/dbraw/zinc/23/08/11/359230811.db2.gz RHGFLMDXLLABEK-UHFFFAOYSA-N 1 0 283.416 0.603 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CCC(=O)NCCc1cn[nH]n1 ZINC000584892282 359231414 /nfs/dbraw/zinc/23/14/14/359231414.db2.gz PNCICAMWHJWDOI-LBPRGKRZSA-N 1 0 265.361 0.728 50 0 CCAARO CN(C)C(=O)NCC(=O)N1CC[C@H]([NH+]2CCCCC2)C1 ZINC000584892820 359233522 /nfs/dbraw/zinc/23/35/22/359233522.db2.gz RRUUEYXHYLUTHV-LBPRGKRZSA-N 1 0 282.388 0.344 50 0 CCAARO O=C(C1CCC1)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000584895185 359236107 /nfs/dbraw/zinc/23/61/07/359236107.db2.gz RYPNGYGKVPKOOE-STQMWFEESA-N 1 0 252.358 0.844 50 0 CCAARO O=C(Cc1ccccn1)NCC[N@H+]1CCC[C@@H](CO)C1 ZINC000584896753 359237286 /nfs/dbraw/zinc/23/72/86/359237286.db2.gz PLHHPHKDPLHAIE-CYBMUJFWSA-N 1 0 277.368 0.445 50 0 CCAARO Cn1cc(Cl)cc1C(=O)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000584898054 359238002 /nfs/dbraw/zinc/23/80/02/359238002.db2.gz IBNDURZEICSBCP-STQMWFEESA-N 1 0 297.786 0.960 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)N2C[C@@H]3CC[C@@H](C3)C2)CC1 ZINC000584901932 359242729 /nfs/dbraw/zinc/24/27/29/359242729.db2.gz YNGAPYNNBAFVJQ-OKILXGFUSA-N 1 0 265.401 0.882 50 0 CCAARO COc1cccc(C(=O)NCC[NH+]2CCC(O)CC2)c1 ZINC000297058486 200074115 /nfs/dbraw/zinc/07/41/15/200074115.db2.gz URQJWFPSAKIFDF-UHFFFAOYSA-N 1 0 278.352 0.882 50 0 CCAARO O=C(N[C@H]1COC2(C1)CC[NH2+]CC2)c1cnccn1 ZINC000215116478 189690792 /nfs/dbraw/zinc/69/07/92/189690792.db2.gz RMAKCHURQRFJKR-SNVBAGLBSA-N 1 0 262.313 0.118 50 0 CCAARO C[C@]1(CN2CCO[C@H](Cn3cccn3)C2)CC[NH2+]C1 ZINC000261979072 291380832 /nfs/dbraw/zinc/38/08/32/291380832.db2.gz JBOAEILGLMLVTP-KBPBESRZSA-N 1 0 264.373 0.584 50 0 CCAARO CS(=O)(=O)c1ccc(CCNC(=O)[C@H]2CCC[NH2+]2)cc1 ZINC000225451295 189752214 /nfs/dbraw/zinc/75/22/14/189752214.db2.gz TULQEMILMPHRPX-CYBMUJFWSA-N 1 0 296.392 0.501 50 0 CCAARO C[C@@H](C(=O)NCC[NH+](C)C)n1cnc2ccccc2c1=O ZINC000334161918 206122251 /nfs/dbraw/zinc/12/22/51/206122251.db2.gz KSPMWIXCLASZPE-NSHDSACASA-N 1 0 288.351 0.635 50 0 CCAARO CN(C)C(=O)N1CCN(C(=O)C[C@H]2CCC[NH2+]CC2)CC1 ZINC000334214035 206201515 /nfs/dbraw/zinc/20/15/15/206201515.db2.gz SLLAFERWEHKEFU-ZDUSSCGKSA-N 1 0 296.415 0.592 50 0 CCAARO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCC[C@@H](C(F)(F)F)C1 ZINC000037750082 284523194 /nfs/dbraw/zinc/52/31/94/284523194.db2.gz KLWFHBOATNDZNI-VGMNWLOBSA-N 1 0 266.263 0.510 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)[C@H]2CC[C@@H](C(F)(F)F)NC2=O)C1 ZINC000178351540 295318262 /nfs/dbraw/zinc/31/82/62/295318262.db2.gz HJWPCGNRQAKOHE-CSMHCCOUSA-N 1 0 279.262 0.003 50 0 CCAARO COCC[C@]1(O)CCN(C(=O)C2([NH3+])CC2)C[C@H]1C ZINC000091808425 285186698 /nfs/dbraw/zinc/18/66/98/285186698.db2.gz WXPLEMUXCOQSCM-ZWNOBZJWSA-N 1 0 256.346 0.114 50 0 CCAARO O[C@@H]1C2CN3CC1(Cc1ccccc1)C[N@H+](C2)CC3 ZINC000019370256 388793717 /nfs/dbraw/zinc/79/37/17/388793717.db2.gz CGUDJXDALLLTIR-HWOWSKLDSA-N 1 0 258.365 0.837 50 0 biogenic CCAARO CC[NH+]1CCN(CC(=O)Nc2sccc2C(N)=O)CC1 ZINC000024164659 388806112 /nfs/dbraw/zinc/80/61/12/388806112.db2.gz XAHIJVSJDDPCDP-UHFFFAOYSA-N 1 0 296.396 0.423 50 0 CCAARO Cc1cc(F)ccc1S(=O)(=O)N1CCO[C@H](C[NH3+])C1 ZINC000011887568 388776212 /nfs/dbraw/zinc/77/62/12/388776212.db2.gz PBAJTYVBHGTVRM-LLVKDONJSA-N 1 0 288.344 0.482 50 0 CCAARO C[C@H](Cn1cccn1)NC(=O)C1(C)CC[NH2+]CC1 ZINC000019143573 388791627 /nfs/dbraw/zinc/79/16/27/388791627.db2.gz CIGUMZVOUQTDFG-LLVKDONJSA-N 1 0 250.346 0.778 50 0 CCAARO C[C@@H](C(=O)NC(=O)NC1CCCC1)[N@@H+]1CCC[C@@H](O)C1 ZINC000025316702 388814712 /nfs/dbraw/zinc/81/47/12/388814712.db2.gz MTTACAOBNOBNHV-CMPLNLGQSA-N 1 0 283.372 0.600 50 0 CCAARO CCn1cc(CNC[C@@]2(O)CCC[N@H+](C)C2)cn1 ZINC000041124062 388861170 /nfs/dbraw/zinc/86/11/70/388861170.db2.gz CKPSDUUPUALCMR-ZDUSSCGKSA-N 1 0 252.362 0.449 50 0 CCAARO Cc1cc2n(n1)C[C@H](C[NH2+][C@@H]1CCCN(C)C1)CN2 ZINC000058300185 388935003 /nfs/dbraw/zinc/93/50/03/388935003.db2.gz YFUXPMHVMYLJNB-CHWSQXEVSA-N 1 0 263.389 0.917 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1C[NH2+]CC[C@@H]1C ZINC000071413089 388958044 /nfs/dbraw/zinc/95/80/44/388958044.db2.gz MKPQPOLWDCEZDP-XVKPBYJWSA-N 1 0 272.374 0.303 50 0 CCAARO Cn1c(CN2CCC(O)CC2)nnc1[C@@H]1CCC[N@H+](C)C1 ZINC000072419237 388962555 /nfs/dbraw/zinc/96/25/55/388962555.db2.gz IXCVCEKCKPGNBG-GFCCVEGCSA-N 1 0 293.415 0.581 50 0 CCAARO C[C@H]([NH3+])[C@H]1CCCCN1S(=O)(=O)c1cnn(C)c1 ZINC000063194000 388941814 /nfs/dbraw/zinc/94/18/14/388941814.db2.gz CWGWTRRKQAEMOI-GXSJLCMTSA-N 1 0 272.374 0.311 50 0 CCAARO C[C@@H](CC(F)(F)F)[NH2+]CCN(C)S(C)(=O)=O ZINC000067435117 388947338 /nfs/dbraw/zinc/94/73/38/388947338.db2.gz JOZOCMKXWJQBTA-ZETCQYMHSA-N 1 0 262.297 0.808 50 0 CCAARO CN(Cc1nc([C@H]2CCOC2)no1)C1CC[NH2+]CC1 ZINC000096153555 389046135 /nfs/dbraw/zinc/04/61/35/389046135.db2.gz SEHYHNFQHMJZAP-JTQLQIEISA-N 1 0 266.345 0.757 50 0 CCAARO CCn1nc(C)c(CN2CCN([C@H]3CC[NH2+]C3)CC2)c1C ZINC000097655472 389068275 /nfs/dbraw/zinc/06/82/75/389068275.db2.gz QKWTYCHGQJYTML-HNNXBMFYSA-N 1 0 291.443 0.999 50 0 CCAARO Cc1noc2ncnc(N3C[C@@H]4C[N@H+](C)C[C@@H]4C3)c12 ZINC000192553021 389043854 /nfs/dbraw/zinc/04/38/54/389043854.db2.gz CNBWNHMLVLYNIP-AOOOYVTPSA-N 1 0 259.313 0.924 50 0 CCAARO CC[NH+]1CCN(CC(=O)N(C)CCc2noc(C)n2)CC1 ZINC000223457101 389144457 /nfs/dbraw/zinc/14/44/57/389144457.db2.gz ZHSUTZGHDQTEHZ-UHFFFAOYSA-N 1 0 295.387 0.016 50 0 CCAARO C[C@@H](c1ccncc1)N(C)C(=O)C[C@@H]1COCC[NH2+]1 ZINC000129034140 389181069 /nfs/dbraw/zinc/18/10/69/389181069.db2.gz PMSWYLBMEQVBCC-WCQYABFASA-N 1 0 263.341 0.980 50 0 CCAARO CCCS(=O)(=O)CC(=O)N1CCC[C@@H](C)[C@@H]1C[NH3+] ZINC000236782542 389173540 /nfs/dbraw/zinc/17/35/40/389173540.db2.gz HACYJDGDTLOBET-MNOVXSKESA-N 1 0 276.402 0.397 50 0 CCAARO CC(C)[N@H+](CCN1C[C@H](C)O[C@@H](C)C1)CC(N)=O ZINC000408523417 389374162 /nfs/dbraw/zinc/37/41/62/389374162.db2.gz JWONJEBHGZWZEE-RYUDHWBXSA-N 1 0 257.378 0.291 50 0 CCAARO COC[C@@H]1CN(C(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CCO1 ZINC000269058962 389400429 /nfs/dbraw/zinc/40/04/29/389400429.db2.gz IXVOLUSSDXRIOT-GJZGRUSLSA-N 1 0 290.363 0.575 50 0 CCAARO C[C@H](CNC(=O)[C@H]1C[C@H](O)C[NH2+]1)Oc1ccccc1Cl ZINC000269210085 389406826 /nfs/dbraw/zinc/40/68/26/389406826.db2.gz AFSZLTVWMMTXOQ-JFGNBEQYSA-N 1 0 298.770 0.946 50 0 CCAARO O[C@@]1(CN2CCc3ccccc3C2)C[NH2+]CCOC1 ZINC000077524992 285344401 /nfs/dbraw/zinc/34/44/01/285344401.db2.gz LFFYLJJRRBAPKH-OAHLLOKOSA-N 1 0 262.353 0.396 50 0 CCAARO [NH3+]C[C@H]1CCN(C(=O)c2cn(-c3ccc(F)cc3)nn2)C1 ZINC000178542379 389609411 /nfs/dbraw/zinc/60/94/11/389609411.db2.gz OZYCPRPBKKHTBL-SNVBAGLBSA-N 1 0 289.314 0.827 50 0 CCAARO C[C@@H]1CCC[C@H](C)[N@H+]1CC(=O)NCCc1cn[nH]n1 ZINC000426496961 389670155 /nfs/dbraw/zinc/67/01/55/389670155.db2.gz QOSOSUFOCVUKLB-PHIMTYICSA-N 1 0 265.361 0.726 50 0 CCAARO COc1cccc(C(=O)N(C)C[C@@H](C)O)c1OCCC[NH3+] ZINC000426510338 389670853 /nfs/dbraw/zinc/67/08/53/389670853.db2.gz ZBSSQIBNEBFDBN-LLVKDONJSA-N 1 0 296.367 0.876 50 0 CCAARO Cn1ccnc1CNC(=O)Cc1ccc(OCC[NH3+])cc1 ZINC000426590001 389673661 /nfs/dbraw/zinc/67/36/61/389673661.db2.gz PSZHPSHPKTUIHY-UHFFFAOYSA-N 1 0 288.351 0.617 50 0 CCAARO CC(C)n1ccc(C(=O)N[C@@H]2C[C@@H](CO)[N@H+](C)C2)n1 ZINC000426690008 389676832 /nfs/dbraw/zinc/67/68/32/389676832.db2.gz XZCHRMLYDJRPCE-MNOVXSKESA-N 1 0 266.345 0.259 50 0 CCAARO C[C@H](C(=O)NCCc1nncn1C)[NH+]1CCCCC1 ZINC000426701602 389677058 /nfs/dbraw/zinc/67/70/58/389677058.db2.gz MKKMNSJIHWHRMO-LLVKDONJSA-N 1 0 265.361 0.348 50 0 CCAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@@H]([NH3+])C1)OCO2 ZINC000084720837 292012060 /nfs/dbraw/zinc/01/20/60/292012060.db2.gz MFQUTRLUTVAUFY-SNVBAGLBSA-N 1 0 298.364 0.836 50 0 CCAARO Cc1ccc(C(=O)N2CCOC[C@@H]2C[N@H+](C)CCO)cc1 ZINC000085469788 292058162 /nfs/dbraw/zinc/05/81/62/292058162.db2.gz VHBJJDRXZMPVDU-HNNXBMFYSA-N 1 0 292.379 0.760 50 0 CCAARO CN1CCO[C@@H](C[NH2+]C[C@@H](O)c2ccc3c(c2)OCO3)C1 ZINC000223040065 397437550 /nfs/dbraw/zinc/43/75/50/397437550.db2.gz FPHZELAEXDMHAL-QWHCGFSZSA-N 1 0 294.351 0.369 50 0 CCAARO C[C@@H]1CC(=O)N(C[C@H](O)C[N@H+](C)Cc2ccccc2)C1=O ZINC000101510165 397403932 /nfs/dbraw/zinc/40/39/32/397403932.db2.gz WQWLEOLUNJUCOU-TZMCWYRMSA-N 1 0 290.363 0.874 50 0 CCAARO CCOCC[N@@H+]1CCN([C@H](CC)C(N)=O)C[C@@H]1CC ZINC000106777372 286090582 /nfs/dbraw/zinc/09/05/82/286090582.db2.gz PCNBRQKRFOBSIE-QWHCGFSZSA-N 1 0 271.405 0.683 50 0 CCAARO CC(C)[NH2+]C[C@H](O)COc1ccc(CCO)cc1 ZINC000005760457 170138093 /nfs/dbraw/zinc/13/80/93/170138093.db2.gz CUKXSBOAIJILRY-ZDUSSCGKSA-N 1 0 253.342 0.959 50 0 in-vitro CCAARO CC(=O)CCc1ccc(OC[C@H](O)C[N@H+](C)CCO)cc1 ZINC000005978685 170165525 /nfs/dbraw/zinc/16/55/25/170165525.db2.gz KNAZPOFVDQIYCZ-OAHLLOKOSA-N 1 0 295.379 0.872 50 0 CCAARO COc1ccnc(N2CCN([C@@H]3C[N@H+](C)C[C@@H]3C)CC2)n1 ZINC000108461614 411699871 /nfs/dbraw/zinc/69/98/71/411699871.db2.gz AWFVNQWEHNYLOI-QWHCGFSZSA-N 1 0 291.399 0.557 50 0 CCAARO CC[C@@H](C(=O)NCc1nnc(N)s1)[NH+]1CCCC1 ZINC000534578194 411827537 /nfs/dbraw/zinc/82/75/37/411827537.db2.gz XZAKRYPYPQYPOK-QMMMGPOBSA-N 1 0 269.374 0.611 50 0 CCAARO CCOC(=O)N1CCC([NH2+]Cc2nnc(N)s2)CC1 ZINC000534658948 411829390 /nfs/dbraw/zinc/82/93/90/411829390.db2.gz MQJLPMYSFWAOTC-UHFFFAOYSA-N 1 0 285.373 0.831 50 0 CCAARO Nc1ncc(C(=O)N2CCC[C@]3(CC[NH2+]C3)C2)s1 ZINC000534652412 411829479 /nfs/dbraw/zinc/82/94/79/411829479.db2.gz QDLDEMRFROPHIZ-GFCCVEGCSA-N 1 0 266.370 0.941 50 0 CCAARO Nc1ncc(C(=O)NCCC[NH+]2CCC(O)CC2)s1 ZINC000584888980 411834870 /nfs/dbraw/zinc/83/48/70/411834870.db2.gz GSCGLOKPIFDMFL-UHFFFAOYSA-N 1 0 284.385 0.302 50 0 CCAARO CN(C)S(=O)(=O)N1CCC(C2CC[NH2+]CC2)CC1 ZINC000020135920 171023143 /nfs/dbraw/zinc/02/31/43/171023143.db2.gz JYTHYCMPNRDNOL-UHFFFAOYSA-N 1 0 275.418 0.504 50 0 CCAARO NC(=O)CCC(=O)N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000020201102 171065206 /nfs/dbraw/zinc/06/52/06/171065206.db2.gz GFCHGSYUSGPHKS-GFCCVEGCSA-N 1 0 267.373 0.586 50 0 CCAARO O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000020434596 171199902 /nfs/dbraw/zinc/19/99/02/171199902.db2.gz SOAOZKVUBORQOZ-MNOVXSKESA-N 1 0 254.717 0.679 50 0 CCAARO O=c1[nH]c(=S)c2c(n1CCN1CC[NH2+]CC1)CCC2 ZINC000021010927 171286653 /nfs/dbraw/zinc/28/66/53/171286653.db2.gz NYQZPXPIMVWFIM-UHFFFAOYSA-N 1 0 280.397 0.712 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)c2nccnc2N)C1 ZINC000022693761 171396469 /nfs/dbraw/zinc/39/64/69/171396469.db2.gz UWFHCZADDCOYRR-NSHDSACASA-N 1 0 293.371 0.145 50 0 CCAARO CC(C)c1nn(C)cc1C[NH2+]CCNS(C)(=O)=O ZINC000037241761 173057909 /nfs/dbraw/zinc/05/79/09/173057909.db2.gz AIRHJXQBGYIMOC-UHFFFAOYSA-N 1 0 274.390 0.182 50 0 CCAARO [NH3+][C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1 ZINC000045949217 175388406 /nfs/dbraw/zinc/38/84/06/175388406.db2.gz QCEHRDWGNISXPI-ZETCQYMHSA-N 1 0 262.281 0.687 50 0 CCAARO CCNC(=O)CC[NH+]1CCN(c2nccs2)CC1 ZINC000046503867 175397339 /nfs/dbraw/zinc/39/73/39/175397339.db2.gz UFEUNFFYTFBWDC-UHFFFAOYSA-N 1 0 268.386 0.791 50 0 CCAARO CC1(C)CC(NC(=O)CN2CSCC2=O)CC(C)(C)[NH2+]1 ZINC000048412192 175432451 /nfs/dbraw/zinc/43/24/51/175432451.db2.gz JFCFQRBTXCGMBW-UHFFFAOYSA-N 1 0 299.440 0.945 50 0 CCAARO COc1ccc(S(=O)(=O)N2CC[C@H]([NH3+])C2)cc1C ZINC000050242072 175512575 /nfs/dbraw/zinc/51/25/75/175512575.db2.gz KFQHWPPDXBHDEM-JTQLQIEISA-N 1 0 270.354 0.725 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H](n2cc(CC(C)C)nn2)C[NH2+]1 ZINC000067674488 175782520 /nfs/dbraw/zinc/78/25/20/175782520.db2.gz CYBKYBFFDRHZEL-MNOVXSKESA-N 1 0 251.334 0.126 50 0 CCAARO CCN(Cc1ccc(C)o1)C(=O)[C@@H]1C[C@H]([NH3+])CN1C ZINC000067934593 175802325 /nfs/dbraw/zinc/80/23/25/175802325.db2.gz SUYOUMHAGBWUFX-AAEUAGOBSA-N 1 0 265.357 0.968 50 0 CCAARO Cc1ccc(S(=O)(=O)N[C@@H]2CCC[NH2+]C2)cc1C(N)=O ZINC000071397456 176151518 /nfs/dbraw/zinc/15/15/18/176151518.db2.gz QZFNXAMSSFNMED-SNVBAGLBSA-N 1 0 297.380 0.124 50 0 CCAARO COCc1cc(CNC(=O)[C@H]([NH3+])c2ccccc2)[nH]n1 ZINC000071415567 176160458 /nfs/dbraw/zinc/16/04/58/176160458.db2.gz KBLKGYJAVMMHJM-CYBMUJFWSA-N 1 0 274.324 0.872 50 0 CCAARO O=C1CCCN1[C@@H]1CCC[N@H+](CCCn2cc[nH]c2=O)C1 ZINC000071730241 176255932 /nfs/dbraw/zinc/25/59/32/176255932.db2.gz RTNMWAHHVXLOQU-CYBMUJFWSA-N 1 0 292.383 0.653 50 0 CCAARO COCCc1noc(CN2CC[N@H+](C[C@@H](C)O)[C@@H](C)C2)n1 ZINC000071864641 176281045 /nfs/dbraw/zinc/28/10/45/176281045.db2.gz AXPSOBBUXGFSPC-NWDGAFQWSA-N 1 0 298.387 0.145 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(C[C@H](O)c2ccccc2F)CC1 ZINC000071877141 176286640 /nfs/dbraw/zinc/28/66/40/176286640.db2.gz LPMDTDRHUYWSON-DOMZBBRYSA-N 1 0 282.359 0.858 50 0 CCAARO C[N@H+](CC(=O)NCCc1nc(-c2ccco2)n[nH]1)C1CC1 ZINC000071910817 176297671 /nfs/dbraw/zinc/29/76/71/176297671.db2.gz NETRTMQRQRSLIB-UHFFFAOYSA-N 1 0 289.339 0.818 50 0 CCAARO O=C(CN1CCC[C@@H]([NH+]2CCCC2)C1)NC[C@@H]1CCCO1 ZINC000071952617 176303624 /nfs/dbraw/zinc/30/36/24/176303624.db2.gz BIUBMAKKWXACDL-CABCVRRESA-N 1 0 295.427 0.842 50 0 CCAARO Cc1nc2ncnn2c2ccn(CC[NH+](C)C)c(=O)c12 ZINC000072117540 176319110 /nfs/dbraw/zinc/31/91/10/176319110.db2.gz USWARUDIJVGFFO-UHFFFAOYSA-N 1 0 272.312 0.309 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCCN(C(=O)c2ncccc2O)C1 ZINC000072129665 176321384 /nfs/dbraw/zinc/32/13/84/176321384.db2.gz KTWJWGAAAFFCPM-AWEZNQCLSA-N 1 0 279.340 0.316 50 0 CCAARO Cc1cc(C(=O)N2CCC[C@](O)(C[NH+](C)C)CC2)[nH]n1 ZINC000072133073 176321521 /nfs/dbraw/zinc/32/15/21/176321521.db2.gz ZCAIWVSMCDGQMR-CQSZACIVSA-N 1 0 280.372 0.637 50 0 CCAARO COc1ccc(C2(C(=O)NC[C@@]3(O)CC[NH2+]C3)CC2)cc1 ZINC000072145273 176325051 /nfs/dbraw/zinc/32/50/51/176325051.db2.gz NUSLDKZACZYZHB-OAHLLOKOSA-N 1 0 290.363 0.567 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]CCC(=O)N1CCOCC1 ZINC000072267739 176352334 /nfs/dbraw/zinc/35/23/34/176352334.db2.gz LTWWGNLJNDGQDV-GFCCVEGCSA-N 1 0 266.345 0.110 50 0 CCAARO Cn1cc([C@H]2CCC[N@@H+]2CCCS(N)(=O)=O)cn1 ZINC000072273964 176355521 /nfs/dbraw/zinc/35/55/21/176355521.db2.gz KRELXZVOFXLIGL-LLVKDONJSA-N 1 0 272.374 0.236 50 0 CCAARO COc1ccc(CNC[C@@]2(O)CC[NH2+]C2)c(OC)c1 ZINC000077393397 177262616 /nfs/dbraw/zinc/26/26/16/177262616.db2.gz ZOOGQCUEICILRW-CQSZACIVSA-N 1 0 266.341 0.518 50 0 CCAARO O=C(CC[N@H+]1CCOC[C@@H](CO)C1)NCc1ccco1 ZINC000077487580 177274448 /nfs/dbraw/zinc/27/44/48/177274448.db2.gz VKMNUTXLIHZQLK-GFCCVEGCSA-N 1 0 282.340 0.227 50 0 CCAARO O=C(Cc1ccc(F)c(F)c1F)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077539904 177279186 /nfs/dbraw/zinc/27/91/86/177279186.db2.gz VLUGOUVIJNEEGF-NXEZZACHSA-N 1 0 288.269 0.485 50 0 CCAARO C[C@H]([NH2+]C[C@H]1CCC=CO1)[C@@H]1CN(C)CCN1C ZINC000685945139 545871742 /nfs/dbraw/zinc/87/17/42/545871742.db2.gz XLWOUDLLYZNVMG-MJBXVCDLSA-N 1 0 253.390 0.903 50 0 CCAARO CC[C@@](C)(CCO)[NH2+]CC(=O)NC(=O)NC(C)(C)C ZINC000095418868 287385720 /nfs/dbraw/zinc/38/57/20/287385720.db2.gz XUJPXWGHFHNZKH-ZDUSSCGKSA-N 1 0 273.377 0.751 50 0 CCAARO O=C([C@@H]1[NH2+]CCc2ccccc21)N1CCC(O)CC1 ZINC000044426637 544431452 /nfs/dbraw/zinc/43/14/52/544431452.db2.gz SSQAPKUMEDFDHT-CQSZACIVSA-N 1 0 260.337 0.857 50 0 CCAARO Cc1cnn(C)c1S(=O)(=O)N[C@H](C[NH3+])C1CCCC1 ZINC000420432944 292995950 /nfs/dbraw/zinc/99/59/50/292995950.db2.gz HXOQNTIYSYFUSG-LLVKDONJSA-N 1 0 286.401 0.524 50 0 CCAARO C[NH+]1CCN(CCNC(=O)[C@H]2C[C@H]2c2ccco2)CC1 ZINC000063703628 260241136 /nfs/dbraw/zinc/24/11/36/260241136.db2.gz OTHOGKVKPQPPNY-OLZOCXBDSA-N 1 0 277.368 0.747 50 0 CCAARO C[N@@H+]1CCN2C[C@@H](NC(=O)c3ccncc3F)C[C@H]2C1 ZINC000067833363 277115826 /nfs/dbraw/zinc/11/58/26/277115826.db2.gz PCJPSKJFGBTJPT-QWRGUYRKSA-N 1 0 278.331 0.339 50 0 CCAARO CC(C)(C)OC(=O)N1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1 ZINC000036379759 277187697 /nfs/dbraw/zinc/18/76/97/277187697.db2.gz MUWOCYONAOKDIN-NSHDSACASA-N 1 0 283.372 0.818 50 0 CCAARO C[NH2+]C[C@@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O ZINC000092134166 277273393 /nfs/dbraw/zinc/27/33/93/277273393.db2.gz FOPWLHJTGAEFIU-MFKMUULPSA-N 1 0 275.352 0.281 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1cc(C)c(F)cc1F ZINC000135415806 277751166 /nfs/dbraw/zinc/75/11/66/277751166.db2.gz KDPPOLXZHUNEKE-NEPJUHHUSA-N 1 0 270.279 0.990 50 0 CCAARO Cn1cc([C@]2(C)CN(C(=O)[C@H]3CCCC[NH2+]3)CCO2)cn1 ZINC000237714340 279351354 /nfs/dbraw/zinc/35/13/54/279351354.db2.gz AXLZDFUKMWSYDO-HIFRSBDPSA-N 1 0 292.383 0.636 50 0 CCAARO CC(C)N(C)S(=O)(=O)N1CCC[C@@H](C)[C@@H]1C[NH3+] ZINC000226343109 279386947 /nfs/dbraw/zinc/38/69/47/279386947.db2.gz WOYCJFOERQVECA-MNOVXSKESA-N 1 0 263.407 0.631 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CCCC[C@@H]2C[NH3+])C[C@@H](C)O1 ZINC000044556850 288231972 /nfs/dbraw/zinc/23/19/72/288231972.db2.gz JVMNRJRIUKCJLM-IJLUTSLNSA-N 1 0 291.417 0.154 50 0 CCAARO Cc1cnc(N2CC[NH+](C)CC2)nc1-c1cnn(C)c1 ZINC000020210158 281603582 /nfs/dbraw/zinc/60/35/82/281603582.db2.gz LOUDYAVZVZZTSZ-UHFFFAOYSA-N 1 0 272.356 0.937 50 0 CCAARO CN(C)C(=O)c1cncc(NC[C@H]2COCC[N@H+](C)C2)n1 ZINC000072151014 282014178 /nfs/dbraw/zinc/01/41/78/282014178.db2.gz YENSTCUBYHACRF-LLVKDONJSA-N 1 0 293.371 0.169 50 0 CCAARO CO[C@@H](C)CS(=O)(=O)N1CC[C@@]2(CC[NH2+]C2)C1 ZINC000261994106 293452636 /nfs/dbraw/zinc/45/26/36/293452636.db2.gz FHNQWVHKYYQWGR-WDEREUQCSA-N 1 0 262.375 0.037 50 0 CCAARO NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@]1(F)CC[NH2+]C1 ZINC000408519325 295132488 /nfs/dbraw/zinc/13/24/88/295132488.db2.gz ZBZCJEJQJPZFSU-WFASDCNBSA-N 1 0 291.326 0.127 50 0 CCAARO O=C(Cn1ccc(=O)cc1)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000534640862 328336114 /nfs/dbraw/zinc/33/61/14/328336114.db2.gz KGGOFHDKKJTOLS-GFCCVEGCSA-N 1 0 275.352 0.449 50 0 CCAARO CO[C@H]1CN(C)C[C@@H]1NC(=O)C1([NH+]2CCCC2)CCCC1 ZINC000534650924 328337129 /nfs/dbraw/zinc/33/71/29/328337129.db2.gz YUABLUXFQIEPLP-KBPBESRZSA-N 1 0 295.427 0.840 50 0 CCAARO C[C@@H](CC(=O)NCc1cccc(CO)c1)[NH+]1CCOCC1 ZINC000534651826 328337576 /nfs/dbraw/zinc/33/75/76/328337576.db2.gz KTBIAPBHKVHOAL-ZDUSSCGKSA-N 1 0 292.379 0.906 50 0 CCAARO O=C(CN1Cc2ccccc2C1)N1C[C@@H]2CC[NH2+][C@@H]2C1 ZINC000534652471 328337819 /nfs/dbraw/zinc/33/78/19/328337819.db2.gz NVSCGBHWEYOWMX-LSDHHAIUSA-N 1 0 271.364 0.823 50 0 CCAARO CN(Cc1ccc2nonc2c1)C(=O)[C@@H]1C=CC[NH2+]1 ZINC000534657591 328341052 /nfs/dbraw/zinc/34/10/52/328341052.db2.gz XZHFRQGWZPUESK-NSHDSACASA-N 1 0 258.281 0.709 50 0 CCAARO O=C([C@@H]1C=CC[NH2+]1)N1CCN(Cc2ccc(F)cc2)CC1 ZINC000534667865 328346115 /nfs/dbraw/zinc/34/61/15/328346115.db2.gz MFMLMHCUTBOUBR-HNNXBMFYSA-N 1 0 289.354 0.998 50 0 CCAARO Cc1cc2nc(C(=O)NC[C@H]3C[NH2+]CCO3)cc(C)n2n1 ZINC000534670142 328346894 /nfs/dbraw/zinc/34/68/94/328346894.db2.gz FQCBMQMMHAKRGO-LLVKDONJSA-N 1 0 289.339 0.064 50 0 CCAARO C[NH+](C)CC(C)(C)NC(=O)CCc1cnccn1 ZINC000534672373 328348107 /nfs/dbraw/zinc/34/81/07/328348107.db2.gz GYKXOXNWWKGLAL-UHFFFAOYSA-N 1 0 250.346 0.866 50 0 CCAARO COc1ccnc(CN2C[C@@H]3CC[NH2+][C@@H]3C2)c1OC ZINC000534663407 328351239 /nfs/dbraw/zinc/35/12/39/328351239.db2.gz OQIKSXPQKDBMSA-WDEREUQCSA-N 1 0 263.341 0.893 50 0 CCAARO COC[C@H]1CN(C(=O)c2ccc(C[NH3+])cc2)CCO1 ZINC000269061896 330067810 /nfs/dbraw/zinc/06/78/10/330067810.db2.gz KRXRWKGQHANOKP-CYBMUJFWSA-N 1 0 264.325 0.633 50 0 CCAARO COC[C@@H]1CN(C(=O)c2ccc(C[NH3+])cc2)CCO1 ZINC000269061899 330067921 /nfs/dbraw/zinc/06/79/21/330067921.db2.gz KRXRWKGQHANOKP-ZDUSSCGKSA-N 1 0 264.325 0.633 50 0 CCAARO Cn1cc(NC(=O)N2CC[NH+](CC3CC3)CC2)ccc1=O ZINC000194822973 336039146 /nfs/dbraw/zinc/03/91/46/336039146.db2.gz VRZPEWSAMONJRU-UHFFFAOYSA-N 1 0 290.367 0.945 50 0 CCAARO C[C@@H](C(=O)NCc1csc(N(C)C)n1)[NH+](C)C ZINC000426497116 545094598 /nfs/dbraw/zinc/09/45/98/545094598.db2.gz YRRYMHWGNMYTKW-QMMMGPOBSA-N 1 0 256.375 0.775 50 0 CCAARO CCn1c(=O)n(CC(F)F)nc1[C@@H]1CCC[NH2+]C1 ZINC000067982734 523111458 /nfs/dbraw/zinc/11/14/58/523111458.db2.gz RRGVOTGKRVRLIU-MRVPVSSYSA-N 1 0 260.288 0.797 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)c2cccc(CN3CCOCC3)c2)C1 ZINC000132434833 534729832 /nfs/dbraw/zinc/72/98/32/534729832.db2.gz AASBRRPDCMUIHP-HNNXBMFYSA-N 1 0 289.379 0.692 50 0 CCAARO C[C@@H]1C[N@H+](C)[C@H](C)[C@H](C)N1C(=O)c1ccn(C)n1 ZINC000585090164 545102517 /nfs/dbraw/zinc/10/25/17/545102517.db2.gz WQJMBUNHEJJQLR-MXWKQRLJSA-N 1 0 250.346 0.973 50 0 CCAARO C[C@@H]1C[N@H+](C)CCCN1C(=O)c1cnc(N)s1 ZINC000584886281 545102407 /nfs/dbraw/zinc/10/24/07/545102407.db2.gz WFPYLVYRXSTJMU-MRVPVSSYSA-N 1 0 254.359 0.892 50 0 CCAARO CNC(=O)CCN(C)c1nc(N)cc(C(C)(C)C)[nH+]1 ZINC000585139169 545102723 /nfs/dbraw/zinc/10/27/23/545102723.db2.gz BSWHCZOGHJTUTA-UHFFFAOYSA-N 1 0 265.361 0.929 50 0 CCAARO CCOc1ccnc(N2CCOC[C@@H](C[NH+](C)C)C2)n1 ZINC000670447780 545235609 /nfs/dbraw/zinc/23/56/09/545235609.db2.gz KGUZTWNKFUBADH-LBPRGKRZSA-N 1 0 280.372 0.890 50 0 CCAARO CC(=O)N1CCC([N@@H+]2C[C@H](O)[C@@H](N3CCCCC3)C2)CC1 ZINC000670434653 545234614 /nfs/dbraw/zinc/23/46/14/545234614.db2.gz NYQQRDAGLGFSMA-HOTGVXAUSA-N 1 0 295.427 0.528 50 0 CCAARO Cc1ncc(CN2CCC(=O)N(CC[NH+](C)C)CC2)cn1 ZINC000670449778 545235928 /nfs/dbraw/zinc/23/59/28/545235928.db2.gz PTWQEZBMDJNKJT-UHFFFAOYSA-N 1 0 291.399 0.381 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@H]1CO)c1cncc(F)c1 ZINC000670453701 545236105 /nfs/dbraw/zinc/23/61/05/545236105.db2.gz AEWLHSGJKWKCTO-ZDUSSCGKSA-N 1 0 281.331 0.797 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CN(C)c2ncccc2C(N)=O)C1 ZINC000670467802 545236966 /nfs/dbraw/zinc/23/69/66/545236966.db2.gz KKEFSAXNYOPIDT-LBPRGKRZSA-N 1 0 292.383 0.585 50 0 CCAARO CN1CCC(CNc2ncccc2C(N)=O)([NH+](C)C)CC1 ZINC000670469144 545237088 /nfs/dbraw/zinc/23/70/88/545237088.db2.gz LOPZRWYWFLXVCV-UHFFFAOYSA-N 1 0 291.399 0.618 50 0 CCAARO COc1ccnc(N2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)n1 ZINC000670473350 545237284 /nfs/dbraw/zinc/23/72/84/545237284.db2.gz BWFXDYIBSAKAIL-RYUDHWBXSA-N 1 0 278.356 0.521 50 0 CCAARO Cc1cc(N2CCC[C@H](O)CC2)nc(N2CCOCC2)[nH+]1 ZINC000670473661 545237501 /nfs/dbraw/zinc/23/75/01/545237501.db2.gz WRRQCLPVIAECLA-ZDUSSCGKSA-N 1 0 292.383 0.973 50 0 CCAARO Cc1ccc2c(ncn([C@@H]3C[NH2+]C[C@H]3O)c2=O)c1C ZINC000670474339 545237503 /nfs/dbraw/zinc/23/75/03/545237503.db2.gz AJVWNWFPXZTJDH-VXGBXAGGSA-N 1 0 259.309 0.519 50 0 CCAARO CC1(C)CCC[N@@H+]([C@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000106897933 528939993 /nfs/dbraw/zinc/93/99/93/528939993.db2.gz YTVKUXUIYJYWFU-WDEREUQCSA-N 1 0 261.387 0.656 50 0 CCAARO C[NH+](C)C[C@H]1CCN(S(=O)(=O)N2CCCCC2)C1 ZINC000358505297 535967161 /nfs/dbraw/zinc/96/71/61/535967161.db2.gz SGZRWYCTQYYYKH-GFCCVEGCSA-N 1 0 275.418 0.601 50 0 CCAARO [NH3+][C@@H]1CC[C@H]([C@@H]2CC[C@H](C(F)(F)F)NC2)NC1 ZINC000757214576 581688678 /nfs/dbraw/zinc/68/86/78/581688678.db2.gz MPTXXDGECNEHEO-ZYUZMQFOSA-N 1 0 251.296 0.996 50 0 CCAARO [NH3+][C@@H]1CCCN[C@@H]1[C@@H]1CC[C@H](C(F)(F)F)NC1 ZINC000757216174 581699474 /nfs/dbraw/zinc/69/94/74/581699474.db2.gz YFGVXXOHRSIJNX-ZYUZMQFOSA-N 1 0 251.296 0.996 50 0 CCAARO Cn1ccnc1C(=O)N1CCN(c2cc[nH+]cc2)CC1 ZINC000741259099 581741294 /nfs/dbraw/zinc/74/12/94/581741294.db2.gz ANKRRLCFQSWSDJ-UHFFFAOYSA-N 1 0 271.324 0.778 50 0 CCAARO CCCCNC(=O)[C@@H](C)[N@@H+]1CC[C@](O)(Cn2ccnn2)C1 ZINC000585081588 581888841 /nfs/dbraw/zinc/88/88/41/581888841.db2.gz SWEIXEUKSCLNTN-TZMCWYRMSA-N 1 0 295.387 0.020 50 0 CCAARO CN(C)C(=O)C[NH+]1CCC(CNC(=O)C2(C)CC2)CC1 ZINC000952973705 615961380 /nfs/dbraw/zinc/96/13/80/615961380.db2.gz HQBSGNHZTPHKTG-UHFFFAOYSA-N 1 0 281.400 0.703 50 0 CCAARO CCSCCn1ncc(N2CC[C@H](C[NH3+])C2)cc1=O ZINC000023398137 623437274 /nfs/dbraw/zinc/43/72/74/623437274.db2.gz QZRYFPWLSMINFZ-LLVKDONJSA-N 1 0 282.413 0.781 50 0 CCAARO CN(Cc1cn(C2CC[NH2+]CC2)nn1)C[C@H]1CCCO1 ZINC000023543491 623504903 /nfs/dbraw/zinc/50/49/03/623504903.db2.gz PYMJSJONEKIMFI-CQSZACIVSA-N 1 0 279.388 0.813 50 0 CCAARO Cc1ccccc1CC(C)(C)NC(=O)[C@@H]([NH3+])CO ZINC000888095968 631287986 /nfs/dbraw/zinc/28/79/86/631287986.db2.gz LLUCSOUXKKKHSH-LBPRGKRZSA-N 1 0 250.342 0.752 50 0 CCAARO C[N@@H+]1CC[C@@]2(C1)CCCN(c1cc(NCCO)ncn1)C2 ZINC000067649382 633080832 /nfs/dbraw/zinc/08/08/32/633080832.db2.gz GSVXMKBUKWABQS-OAHLLOKOSA-N 1 0 291.399 0.803 50 0 CCAARO NC(=O)N1CCC[C@@H](C(=O)N2CC([NH+]3CCCCC3)C2)C1 ZINC000952968202 649612992 /nfs/dbraw/zinc/61/29/92/649612992.db2.gz KGLRXMPIOGWSRR-GFCCVEGCSA-N 1 0 294.399 0.474 50 0 CCAARO O=C(c1ccccn1)N1CCC([N@@H+]2C[C@@H](O)[C@H](F)C2)CC1 ZINC000952973700 649613848 /nfs/dbraw/zinc/61/38/48/649613848.db2.gz HVGMSIQNVQXASX-TZMCWYRMSA-N 1 0 293.342 0.701 50 0 CCAARO Cc1nc(CNCC[N@@H+]2CCCC[C@@H]2CO)n(C)c1C ZINC000952992035 649614883 /nfs/dbraw/zinc/61/48/83/649614883.db2.gz YBQZCSGGHSGTJQ-CQSZACIVSA-N 1 0 280.416 0.973 50 0 CCAARO Cn1cncc1[C@H]([NH3+])[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 ZINC000958528225 649810448 /nfs/dbraw/zinc/81/04/48/649810448.db2.gz OVJSIPKKDRUTID-SMDDNHRTSA-N 1 0 296.371 0.792 50 0 CCAARO CCOc1cc(N2C[C@H]3OCC[N@H+](C)[C@H]3C2)ncn1 ZINC000097096793 719440094 /nfs/dbraw/zinc/44/00/94/719440094.db2.gz JVWORGLHWKDCDP-WDEREUQCSA-N 1 0 264.329 0.395 50 0 CCAARO CC(C)(CN1C[C@H]2CC[C@@H](C1)[NH2+]C2)N1CCOCC1 ZINC000426541746 812845045 /nfs/dbraw/zinc/84/50/45/812845045.db2.gz XIROFXTXIIBPET-KBPBESRZSA-N 1 0 267.417 0.781 50 0 CCAARO COc1coc(CSc2nnc(CC[NH3+])n2C)cc1=O ZINC000426597412 812859667 /nfs/dbraw/zinc/85/96/67/812859667.db2.gz NIJIHKGGGMGOEP-UHFFFAOYSA-N 1 0 296.352 0.570 50 0 CCAARO C[NH2+]Cc1nnc(SCc2nnc(C)s2)n1C ZINC000426716864 812985836 /nfs/dbraw/zinc/98/58/36/812985836.db2.gz JVXIHJQPIBYIIZ-UHFFFAOYSA-N 1 0 270.387 0.987 50 0 CCAARO C[C@H](CN1CCOCC1)[NH2+]CCC1(O)CCCC1 ZINC000821285508 821461762 /nfs/dbraw/zinc/46/17/62/821461762.db2.gz MPJLNISTWANXEP-CYBMUJFWSA-N 1 0 256.390 0.992 50 0 CCAARO C[NH+](C)[C@@H]1CCN(C(=O)CCCN2CCCC2=O)C1 ZINC000823662647 821530272 /nfs/dbraw/zinc/53/02/72/821530272.db2.gz UOBZLPJRUADHTM-GFCCVEGCSA-N 1 0 267.373 0.552 50 0 CCAARO CN(CC(=O)N(C)CCC[NH+](C)C)Cc1ccccn1 ZINC000823693119 821531864 /nfs/dbraw/zinc/53/18/64/821531864.db2.gz ZIFWCAGWRHUILP-UHFFFAOYSA-N 1 0 278.400 0.924 50 0 CCAARO CCN(C)S(=O)(=O)N(C)C[C@H]1CC[N@H+](CCOC)C1 ZINC000824412365 821630998 /nfs/dbraw/zinc/63/09/98/821630998.db2.gz IROIOVIZEVFBLR-GFCCVEGCSA-N 1 0 293.433 0.083 50 0 CCAARO CCNC(=O)[C@@H]1CC[N@H+](Cc2cnc(CCOC)nc2)C1 ZINC000824462298 821632246 /nfs/dbraw/zinc/63/22/46/821632246.db2.gz AIXNSSPQJLPGSJ-CYBMUJFWSA-N 1 0 292.383 0.624 50 0 CCAARO NC(=O)c1cccnc1NCCC[N@@H+]1CCC[C@@H](O)C1 ZINC000828627417 821791415 /nfs/dbraw/zinc/79/14/15/821791415.db2.gz SYUGREWBRCAWCT-LLVKDONJSA-N 1 0 278.356 0.439 50 0 CCAARO O=C(CN1CCC[C@H](O)C1)NCC1(C[NH+]2CCCC2)CC1 ZINC000828627366 821791577 /nfs/dbraw/zinc/79/15/77/821791577.db2.gz HYOPTGAJZYBKNP-AWEZNQCLSA-N 1 0 295.427 0.435 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@H]1CO)C1CC(=O)C1 ZINC000828710962 821810106 /nfs/dbraw/zinc/81/01/06/821810106.db2.gz RUKCXXCSXSKTML-LBPRGKRZSA-N 1 0 268.357 0.319 50 0 CCAARO CC(C)[NH+]1CCC(CC(=O)N2CC[C@H](O)[C@H](O)C2)CC1 ZINC000828895306 821847961 /nfs/dbraw/zinc/84/79/61/821847961.db2.gz ZCRSBBFREVJDTD-UONOGXRCSA-N 1 0 284.400 0.451 50 0 CCAARO CC[C@H](C)[C@@H](C[NH+](C)C)Nc1nccn2cnnc12 ZINC000585092264 839593064 /nfs/dbraw/zinc/59/30/64/839593064.db2.gz METVXYLHCPXFCV-WDEREUQCSA-N 1 0 262.361 0.934 50 0 CCAARO CCCCNC(=O)[C@@H](C)N1CN(CC[NH+](C)C)C(=O)[C@@H]1C ZINC000585116460 839605559 /nfs/dbraw/zinc/60/55/59/839605559.db2.gz XGAISKQLEQOCJT-OLZOCXBDSA-N 1 0 298.431 0.343 50 0 CCAARO COCCOC1CC[NH+](CCn2cnnc2)CC1 ZINC000824445014 844586892 /nfs/dbraw/zinc/58/68/92/844586892.db2.gz CZKLDTTZOILVNP-UHFFFAOYSA-N 1 0 254.334 0.406 50 0 CCAARO CCO[C@H]1C[C@@H](N(C)C(=O)C2([NH3+])CC(O)C2)C1(C)C ZINC000952882465 841587896 /nfs/dbraw/zinc/58/78/96/841587896.db2.gz FTLPFPQQBIIQDK-PYUIQPRZSA-N 1 0 270.373 0.501 50 0 CCAARO CCN(CC[NH+]1CCCC1)S(=O)(=O)c1cn[nH]c1 ZINC000952866607 841591593 /nfs/dbraw/zinc/59/15/93/841591593.db2.gz DBVUFUXDMPNBLW-UHFFFAOYSA-N 1 0 272.374 0.516 50 0 CCAARO CCCNC(=O)C[N@@H+]1CCC[C@H](C(=O)N(C)C)C1 ZINC000069556391 853955726 /nfs/dbraw/zinc/95/57/26/853955726.db2.gz ZSYOAPXTSJJRBM-NSHDSACASA-N 1 0 255.362 0.313 50 0 CCAARO CCN(C(C)=O)[C@H]1CCN(Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000072126697 854026415 /nfs/dbraw/zinc/02/64/15/854026415.db2.gz RXTSNJOPDDJBJY-AWEZNQCLSA-N 1 0 291.399 0.429 50 0 CCAARO CC(C)[N@@H+]1CCC[C@@H](CNC(=O)c2ccc(=O)n(C)n2)C1 ZINC000095956803 185042801 /nfs/dbraw/zinc/04/28/01/185042801.db2.gz VOXREUVPPBHNTD-LBPRGKRZSA-N 1 0 292.383 0.631 50 0 CCAARO Cc1cc(F)ccc1CCNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000094956126 349579431 /nfs/dbraw/zinc/57/94/31/349579431.db2.gz AEKAVOHWUBCTKW-QWHCGFSZSA-N 1 0 266.316 0.516 50 0 CCAARO CSCCNC(=O)C(=O)N1CC[C@H]2CC[C@@H](C1)[N@@H+]2C ZINC000253408119 352534009 /nfs/dbraw/zinc/53/40/09/352534009.db2.gz WOSGXRNPPCZLTO-MNOVXSKESA-N 1 0 285.413 0.161 50 0 CCAARO Cc1nc(CNC(=O)[C@@H]2CCCCC[N@H+]2C)cc(=O)[nH]1 ZINC000095383092 349605826 /nfs/dbraw/zinc/60/58/26/349605826.db2.gz MAYVRRRVWMUHBM-LBPRGKRZSA-N 1 0 278.356 0.569 50 0 CCAARO COCC(=O)N1CCC[C@@H](c2nccn2CC[NH+](C)C)C1 ZINC000095392360 349607494 /nfs/dbraw/zinc/60/74/94/349607494.db2.gz CHFCCWHHGCVQPM-CYBMUJFWSA-N 1 0 294.399 0.797 50 0 CCAARO COC[C@H](O)CNC(=O)[C@@H](C)[NH+]1CCCCCC1 ZINC000095429397 349610285 /nfs/dbraw/zinc/61/02/85/349610285.db2.gz WYTTVYNOQWFXJX-VXGBXAGGSA-N 1 0 258.362 0.374 50 0 CCAARO CN(C[C@@H](O)CN1CC[NH+](C)CC1)c1ccccn1 ZINC000097104648 349628006 /nfs/dbraw/zinc/62/80/06/349628006.db2.gz GMUCAWHNIUUMPQ-CYBMUJFWSA-N 1 0 264.373 0.126 50 0 CCAARO CS(=O)(=O)N[C@H]1CCC[N@H+](C[C@@H]2CCC=CO2)C1 ZINC000097105555 349628682 /nfs/dbraw/zinc/62/86/82/349628682.db2.gz SRYBCPMUDJPYNI-RYUDHWBXSA-N 1 0 274.386 0.693 50 0 CCAARO Cn1ccnc(NC(=O)N2CC[NH+](CC3CC3)CC2)c1=O ZINC000097113826 349629082 /nfs/dbraw/zinc/62/90/82/349629082.db2.gz RHBXELANDRYVAI-UHFFFAOYSA-N 1 0 291.355 0.340 50 0 CCAARO O[C@H]1COC[C@@H]1[N@@H+]1CCCN(Cc2ccoc2)CC1 ZINC000097797316 349647830 /nfs/dbraw/zinc/64/78/30/349647830.db2.gz NLJMXOORXNJHQL-KBPBESRZSA-N 1 0 266.341 0.547 50 0 CCAARO Cc1nc2cc(CC(=O)N[C@@H]3CC[NH2+]C3)ccc2[nH]1 ZINC000097632079 349644268 /nfs/dbraw/zinc/64/42/68/349644268.db2.gz BWOLFSQVRDLDKX-LLVKDONJSA-N 1 0 258.325 0.892 50 0 CCAARO CC[NH+](CC)CCNC(=O)CCc1nncn1C ZINC000097717093 349647038 /nfs/dbraw/zinc/64/70/38/349647038.db2.gz HPLUCCAFHATGBX-UHFFFAOYSA-N 1 0 253.350 0.206 50 0 CCAARO C[NH+]1CCC(C)(C(=O)NCCn2ccnn2)CC1 ZINC000426582833 530048034 /nfs/dbraw/zinc/04/80/34/530048034.db2.gz OHIDDQQHOQGQLC-UHFFFAOYSA-N 1 0 251.334 0.126 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)/C=C\c1ccc(C(N)=O)cc1 ZINC000255294287 290754834 /nfs/dbraw/zinc/75/48/34/290754834.db2.gz SMSWXRIHFRINHI-MEQVVJDKSA-N 1 0 273.336 0.619 50 0 CCAARO CNc1ccnc(N2CCC3(CC[NH2+]C[C@H]3CO)CC2)n1 ZINC000097402437 136522489 /nfs/dbraw/zinc/52/24/89/136522489.db2.gz UIXSPVYFSOAVKV-LBPRGKRZSA-N 1 0 291.399 0.707 50 0 CCAARO COC(=O)c1cncc(N2CC[N@@H+]3CCCC[C@H]3C2)n1 ZINC000250446193 137001558 /nfs/dbraw/zinc/00/15/58/137001558.db2.gz CXKVYGCJYGQRMP-NSHDSACASA-N 1 0 276.340 0.938 50 0 CCAARO O=C(NCCn1cncn1)[C@]12C[NH2+]C[C@@H]1CCCC2 ZINC000262496708 137044835 /nfs/dbraw/zinc/04/48/35/137044835.db2.gz IHANGUGLCJCRRD-WCQYABFASA-N 1 0 263.345 0.174 50 0 CCAARO C[C@@]1(CN2CCO[C@H](Cn3cccn3)C2)CC[NH2+]C1 ZINC000261979076 137027119 /nfs/dbraw/zinc/02/71/19/137027119.db2.gz JBOAEILGLMLVTP-UONOGXRCSA-N 1 0 264.373 0.584 50 0 CCAARO CC[NH+](CC)CC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000000174587 347940985 /nfs/dbraw/zinc/94/09/85/347940985.db2.gz IYLSXMAGTPTPEE-UHFFFAOYSA-N 1 0 285.369 0.614 50 0 CCAARO O=C(CSC1=[NH+][C@@H]2CCCC[C@@H]2N1)N1CCOCC1 ZINC000000314043 347944108 /nfs/dbraw/zinc/94/41/08/347944108.db2.gz YKWHALHXTMWCPC-PHIMTYICSA-N 1 0 283.397 0.849 50 0 CCAARO COc1ccc(C[NH2+][C@H]2CCS(=O)(=O)C2)cc1 ZINC000004204989 347991267 /nfs/dbraw/zinc/99/12/67/347991267.db2.gz ZCTMYCMIAGDAIV-NSHDSACASA-N 1 0 255.339 0.972 50 0 CCAARO Cc1ccc(CN2CC[NH2+][C@H]3CS(=O)(=O)C[C@H]32)o1 ZINC000253495373 352536475 /nfs/dbraw/zinc/53/64/75/352536475.db2.gz AZHHKJAUWJOYKZ-NWDGAFQWSA-N 1 0 270.354 0.159 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1ccncc1 ZINC000013686702 348029016 /nfs/dbraw/zinc/02/90/16/348029016.db2.gz ZDRCZAZUNVEMJF-GFCCVEGCSA-N 1 0 276.340 0.621 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CCN(c2ccccn2)CC1 ZINC000011754493 348018585 /nfs/dbraw/zinc/01/85/85/348018585.db2.gz IIGYZKGJNXVELX-LBPRGKRZSA-N 1 0 260.341 0.482 50 0 CCAARO Cc1cc(CN2CC[N@@H+](C(C)C)[C@@H](CCO)C2)[nH]n1 ZINC000019535331 348064991 /nfs/dbraw/zinc/06/49/91/348064991.db2.gz XXCOHFAVFDAFDF-AWEZNQCLSA-N 1 0 266.389 0.995 50 0 CCAARO O=C(CC[NH+]1CCN(CCO)CC1)Nc1ccccc1 ZINC000019841423 348071747 /nfs/dbraw/zinc/07/17/47/348071747.db2.gz PLROYJKXWMZDES-UHFFFAOYSA-N 1 0 277.368 0.625 50 0 CCAARO Cn1c(=O)cc(NCCC[NH2+]C2CCCCC2)n(C)c1=O ZINC000019928485 348074288 /nfs/dbraw/zinc/07/42/88/348074288.db2.gz GJKMPEJQCMMDDI-UHFFFAOYSA-N 1 0 294.399 0.808 50 0 CCAARO C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCO3)cn2)CC1 ZINC000020371866 348077962 /nfs/dbraw/zinc/07/79/62/348077962.db2.gz HLDLDZCCGIUGKK-ZDUSSCGKSA-N 1 0 290.367 0.951 50 0 CCAARO Cn1cc(C(=O)NCC[NH+](C)C)c2ccccc2c1=O ZINC000033894056 348147855 /nfs/dbraw/zinc/14/78/55/348147855.db2.gz WBWWSXIZSFIZNA-UHFFFAOYSA-N 1 0 273.336 0.830 50 0 CCAARO COCCN1CCN(c2cc(C)[nH+]c(N)n2)CC1 ZINC000034218907 348149908 /nfs/dbraw/zinc/14/99/08/348149908.db2.gz XCERTFSJEREQQP-UHFFFAOYSA-N 1 0 251.334 0.136 50 0 CCAARO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCC(Oc2ccccc2)CC1 ZINC000037650883 348197468 /nfs/dbraw/zinc/19/74/68/348197468.db2.gz ARPZWPJTEPVZGG-WFASDCNBSA-N 1 0 290.363 0.779 50 0 CCAARO CN(Cc1nc2ccccc2s1)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037801682 348206352 /nfs/dbraw/zinc/20/63/52/348206352.db2.gz KWDNPVCXOLJYTO-GXSJLCMTSA-N 1 0 291.376 0.978 50 0 CCAARO C[C@@H]1CN(c2cc(N3CC[NH2+]CC3)ncn2)C[C@H](C)O1 ZINC000038478080 348226755 /nfs/dbraw/zinc/22/67/55/348226755.db2.gz ZQOCAEVYYFOPHX-TXEJJXNPSA-N 1 0 277.372 0.500 50 0 CCAARO O=C(CN1CC[NH2+]CC1)N1CCOc2ccccc21 ZINC000040835535 348244204 /nfs/dbraw/zinc/24/42/04/348244204.db2.gz LKQAAMQJAADZOM-UHFFFAOYSA-N 1 0 261.325 0.317 50 0 CCAARO O=C(C[C@@H]1CCC[NH2+]1)N1CCN(c2ncccn2)CC1 ZINC000042165598 348268074 /nfs/dbraw/zinc/26/80/74/348268074.db2.gz YCNWUWKJKPUBTM-LBPRGKRZSA-N 1 0 275.356 0.267 50 0 CCAARO CCOCCCNC(=O)c1[nH]nc2c1C[NH2+]CC2 ZINC000042784014 348295131 /nfs/dbraw/zinc/29/51/31/348295131.db2.gz LKJWUFLXUSONEP-UHFFFAOYSA-N 1 0 252.318 0.212 50 0 CCAARO Cc1ncsc1C(=O)NC1CC[NH+](CCC(N)=O)CC1 ZINC000051099669 348483860 /nfs/dbraw/zinc/48/38/60/348483860.db2.gz OGOOBLITUHZXTB-UHFFFAOYSA-N 1 0 296.396 0.521 50 0 CCAARO CCN(Cc1nc(COC)no1)C(=O)[C@H]1CC[NH2+]C1 ZINC000055226886 348573627 /nfs/dbraw/zinc/57/36/27/348573627.db2.gz GFPLJXKGVJZVQE-VIFPVBQESA-N 1 0 268.317 0.174 50 0 CCAARO C[C@H](C(=O)N1CCOCC1)[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000058264323 348623764 /nfs/dbraw/zinc/62/37/64/348623764.db2.gz SRMAZQSKUZSMSP-GFCCVEGCSA-N 1 0 292.383 0.836 50 0 CCAARO COc1cc(CNC2=[NH+]CCN2)cc(OC)c1OC ZINC000058245837 348623970 /nfs/dbraw/zinc/62/39/70/348623970.db2.gz SIDYVWVUQVZAKR-UHFFFAOYSA-N 1 0 265.313 0.761 50 0 CCAARO Cc1nn(C)c(N(C)C)c1C[NH2+]CCn1ccnc1 ZINC000058421495 348627324 /nfs/dbraw/zinc/62/73/24/348627324.db2.gz YJJBHOMFSOGATR-UHFFFAOYSA-N 1 0 262.361 0.781 50 0 CCAARO Nc1cc(N2CC[NH+]3CCC2CC3)nc(N2CCCC2)n1 ZINC000065383072 348712952 /nfs/dbraw/zinc/71/29/52/348712952.db2.gz PTTMIADKGORPHF-UHFFFAOYSA-N 1 0 288.399 0.943 50 0 CCAARO O=C(NC[C@H](O)C[NH+]1CCCCC1)Nc1cn[nH]c1 ZINC000065449395 348716457 /nfs/dbraw/zinc/71/64/57/348716457.db2.gz TWTMGZBNPLRZPA-NSHDSACASA-N 1 0 267.333 0.378 50 0 CCAARO COc1cc(N2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)ncn1 ZINC000065507816 348719163 /nfs/dbraw/zinc/71/91/63/348719163.db2.gz HYUIHXZHPVZEKU-QWRGUYRKSA-N 1 0 264.329 0.131 50 0 CCAARO CS(=O)(=O)N1CCO[C@H](C[NH2+]C2CCCC2)C1 ZINC000065373876 348711534 /nfs/dbraw/zinc/71/15/34/348711534.db2.gz WHNGBNWXQJQDSW-LLVKDONJSA-N 1 0 262.375 0.179 50 0 CCAARO C[N@@H+]1CCN2C[C@@H](NC(=O)c3[nH]ncc3Cl)C[C@H]2C1 ZINC000067491081 348775718 /nfs/dbraw/zinc/77/57/18/348775718.db2.gz DQCFUSWFEYTJMW-IUCAKERBSA-N 1 0 283.763 0.181 50 0 CCAARO CCOc1ccccc1C(=O)N1C[C@H]([NH3+])C[C@H]1C(=O)NC ZINC000067689134 348781797 /nfs/dbraw/zinc/78/17/97/348781797.db2.gz QUWLIHPSHCUXLV-PWSUYJOCSA-N 1 0 291.351 0.373 50 0 CCAARO CNS(=O)(=O)c1ccc([C@@H]2[NH2+]CCc3nc[nH]c32)cc1 ZINC000067821978 348786067 /nfs/dbraw/zinc/78/60/67/348786067.db2.gz AFTWTMVCJAUFKX-LBPRGKRZSA-N 1 0 292.364 0.553 50 0 CCAARO CC(C)(C)c1cc(CN2CCO[C@@H](C[NH3+])C2)[nH]n1 ZINC000067965748 348791962 /nfs/dbraw/zinc/79/19/62/348791962.db2.gz OJQHRLUOHCOTBD-NSHDSACASA-N 1 0 252.362 0.867 50 0 CCAARO CCNC(=O)NC(=O)[C@@H](C)[N@@H+]1CCC[C@H](C2OCCO2)C1 ZINC000069421084 348844323 /nfs/dbraw/zinc/84/43/23/348844323.db2.gz SUGWMSIEYPCKIV-MNOVXSKESA-N 1 0 299.371 0.306 50 0 CCAARO CN1CCO[C@H](C[NH2+]C[C@H](O)c2ccccc2)C1 ZINC000069582613 348853195 /nfs/dbraw/zinc/85/31/95/348853195.db2.gz AVYFCIWTWQBXQM-KGLIPLIRSA-N 1 0 250.342 0.640 50 0 CCAARO CCc1nc(CNCC2CC[NH+](CCO)CC2)no1 ZINC000069601194 348853990 /nfs/dbraw/zinc/85/39/90/348853990.db2.gz GKQJRWWLFFMRFI-UHFFFAOYSA-N 1 0 268.361 0.426 50 0 CCAARO Cc1nc(Cl)cc(N2CCC[N@H+](CCO)CC2)n1 ZINC000069841764 348863472 /nfs/dbraw/zinc/86/34/72/348863472.db2.gz LRDDHWLNZCTJPQ-UHFFFAOYSA-N 1 0 270.764 0.943 50 0 CCAARO Cc1nn(C)c(C)c1NC(=O)[C@H](C)[NH2+]CCn1cccn1 ZINC000069928915 348867190 /nfs/dbraw/zinc/86/71/90/348867190.db2.gz JLWFOPXVRYFSQF-NSHDSACASA-N 1 0 290.371 0.850 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)NCCN1CCOCC1 ZINC000070040103 348869649 /nfs/dbraw/zinc/86/96/49/348869649.db2.gz HKVDJFCIZVKMLR-ZDUSSCGKSA-N 1 0 284.404 0.102 50 0 CCAARO C[NH+](C)C[C@H]1CN(CCC(=O)NC2CCCC2)CCO1 ZINC000070037159 348870032 /nfs/dbraw/zinc/87/00/32/348870032.db2.gz XNHVNQHMBSDGDT-AWEZNQCLSA-N 1 0 283.416 0.698 50 0 CCAARO c1c(CN2CCN(c3cnccn3)CC2)nn2c1C[NH2+]CC2 ZINC000072133508 348916019 /nfs/dbraw/zinc/91/60/19/348916019.db2.gz UHDMKEGANCEJCM-UHFFFAOYSA-N 1 0 299.382 0.099 50 0 CCAARO Cc1cc(NC(=O)CC[NH2+]CCn2cccn2)no1 ZINC000072254037 348916757 /nfs/dbraw/zinc/91/67/57/348916757.db2.gz HGRODTYNYMKKTL-UHFFFAOYSA-N 1 0 263.301 0.798 50 0 CCAARO COc1cccc(CNC(=O)C[NH2+]CCn2cccn2)c1 ZINC000072267839 348917979 /nfs/dbraw/zinc/91/79/79/348917979.db2.gz NPOWPLQIPOFEFG-UHFFFAOYSA-N 1 0 288.351 0.798 50 0 CCAARO c1cc([C@@H]2CCC[N@@H+](CCN3CCOCC3)C2)n[nH]1 ZINC000072277642 348919128 /nfs/dbraw/zinc/91/91/28/348919128.db2.gz FSCNYMRZYIATNI-CYBMUJFWSA-N 1 0 264.373 0.921 50 0 CCAARO OC[C@@H](O)C[N@@H+]1CCCC12CCN(c1ncccn1)CC2 ZINC000072406964 348922459 /nfs/dbraw/zinc/92/24/59/348922459.db2.gz QBYUNOVTKVDFHS-ZDUSSCGKSA-N 1 0 292.383 0.265 50 0 CCAARO CCn1cc(S(=O)(=O)N[C@H]2C[N@H+](CC)C[C@@H]2C)cn1 ZINC000076058586 349066105 /nfs/dbraw/zinc/06/61/05/349066105.db2.gz ILSBMNBWWACEAW-JQWIXIFHSA-N 1 0 286.401 0.522 50 0 CCAARO C[NH+](C)C1CCN(C(=O)NCc2cc[nH]n2)CC1 ZINC000089314070 179767962 /nfs/dbraw/zinc/76/79/62/179767962.db2.gz BQYRSGLTEOOTQR-UHFFFAOYSA-N 1 0 251.334 0.645 50 0 CCAARO COCCOCC[N@@H+]1CCC[C@@H](C(=O)N(C)C)C1 ZINC000079407071 349176136 /nfs/dbraw/zinc/17/61/36/349176136.db2.gz CMFDIWPXOPQDMZ-GFCCVEGCSA-N 1 0 258.362 0.450 50 0 CCAARO CC(C)CNC(=O)[C@@H](C)N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000084544288 349322795 /nfs/dbraw/zinc/32/27/95/349322795.db2.gz ASIVYRRXNYXOHD-CABCVRRESA-N 1 0 297.443 0.801 50 0 CCAARO CC(C)N1C(=O)N[C@]2(CC[N@H+](CCOCC3CC3)C2)C1=O ZINC000084597352 349323439 /nfs/dbraw/zinc/32/34/39/349323439.db2.gz PWNAEYWJISWWIK-HNNXBMFYSA-N 1 0 295.383 0.818 50 0 CCAARO CCSCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 ZINC000089275262 349381432 /nfs/dbraw/zinc/38/14/32/349381432.db2.gz HSLOPQLSLBQYCW-NEPJUHHUSA-N 1 0 292.470 0.591 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)[C@H]1CNC(=O)N1)c1ccc(F)cc1 ZINC000089312188 349382096 /nfs/dbraw/zinc/38/20/96/349382096.db2.gz MISBKXAVMCNXAV-VXGBXAGGSA-N 1 0 294.330 0.226 50 0 CCAARO COC(=O)C[C@H]1CN(CC[NH+]2CCC(C)CC2)CCO1 ZINC000089929971 349414176 /nfs/dbraw/zinc/41/41/76/349414176.db2.gz SSKFGYNYFWPLOI-AWEZNQCLSA-N 1 0 284.400 0.982 50 0 CCAARO C[N@@H+]1CCN(Cc2cccc3nonc32)C[C@H]1CCO ZINC000104532953 186009207 /nfs/dbraw/zinc/00/92/07/186009207.db2.gz GFUIKDAXBZBXKO-GFCCVEGCSA-N 1 0 276.340 0.721 50 0 CCAARO CN(C)CC[N@H+](C)C[C@@H]1CN(c2cnccn2)C[C@@H]1CO ZINC000091474140 180165270 /nfs/dbraw/zinc/16/52/70/180165270.db2.gz PWJRGVWTAXGCHL-ZIAGYGMSSA-N 1 0 293.415 0.015 50 0 CCAARO CCc1nnc(NCC[N@@H+]2CCCC[C@@H]2CO)o1 ZINC000091616700 180208595 /nfs/dbraw/zinc/20/85/95/180208595.db2.gz YPEOMTAHNIKUDG-SNVBAGLBSA-N 1 0 254.334 0.891 50 0 CCAARO CCOCC(=O)N1C[C@H]([NH3+])[C@@H](c2ccc(C)o2)C1 ZINC000091519441 180178472 /nfs/dbraw/zinc/17/84/72/180178472.db2.gz MSLZHZCKAJKOHA-QWRGUYRKSA-N 1 0 252.314 0.878 50 0 CCAARO Cc1cc(C(=O)N2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)no1 ZINC000091616844 180208485 /nfs/dbraw/zinc/20/84/85/180208485.db2.gz IFONGBLKCVNQGR-GWCFXTLKSA-N 1 0 265.313 0.170 50 0 CCAARO CN(CCO)C[C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1CO ZINC000091664357 180220767 /nfs/dbraw/zinc/22/07/67/180220767.db2.gz XBYUFHURSCCURD-HZPDHXFCSA-N 1 0 278.396 0.651 50 0 CCAARO O=C(N[C@@H]1CCC[NH2+]C1)c1cnc(-c2cccnc2)[nH]c1=O ZINC000091782272 180254029 /nfs/dbraw/zinc/25/40/29/180254029.db2.gz GRSNHHYPHUJSDS-LLVKDONJSA-N 1 0 299.334 0.726 50 0 CCAARO CN1CCO[C@H](C[NH2+]Cc2ccc3c(c2)OCCO3)C1 ZINC000105472084 186059009 /nfs/dbraw/zinc/05/90/09/186059009.db2.gz KQZWLBQEWAHMIT-CYBMUJFWSA-N 1 0 278.352 0.878 50 0 CCAARO CNc1nc(C(=O)N2C[C@H]([NH3+])[C@@H](C3CC3)C2)cs1 ZINC000091746503 180244768 /nfs/dbraw/zinc/24/47/68/180244768.db2.gz KWFLYPQECTZKTA-BDAKNGLRSA-N 1 0 266.370 0.994 50 0 CCAARO CC(C)=CC(=O)N1CC[N@@H+](C)[C@@]2(C1)CCNC(=O)CC2 ZINC000091746497 180245176 /nfs/dbraw/zinc/24/51/76/180245176.db2.gz TTZWJQJLJUCQRJ-OAHLLOKOSA-N 1 0 279.384 0.766 50 0 CCAARO COCCC[C@@]1(CO)CCCN(C(=O)C2([NH3+])CC2)C1 ZINC000091808355 180260367 /nfs/dbraw/zinc/26/03/67/180260367.db2.gz BSIYHSNXWDWAJL-ZDUSSCGKSA-N 1 0 270.373 0.505 50 0 CCAARO C[C@@H]1CN(C(=O)C2([NH3+])Cc3ccccc3C2)C[C@@H](C)[NH2+]1 ZINC000153419790 350558051 /nfs/dbraw/zinc/55/80/51/350558051.db2.gz HQOHGGDBFIKNCI-VXGBXAGGSA-N 1 0 273.380 0.692 50 0 CCAARO O=C(NCC1=CC[NH2+]CC1)[C@@H]1COc2ccccc2O1 ZINC000169288026 350837452 /nfs/dbraw/zinc/83/74/52/350837452.db2.gz BZTYSKMDFAIQJA-AWEZNQCLSA-N 1 0 274.320 0.862 50 0 CCAARO CC(=O)NCC[NH2+]C(C)(C)C(=O)NCc1cccc(F)c1 ZINC000170595913 350846934 /nfs/dbraw/zinc/84/69/34/350846934.db2.gz ZZNBJPDVDBHFLN-UHFFFAOYSA-N 1 0 295.358 0.946 50 0 CCAARO CCOC(=O)[C@@H]1[C@@H]([NH3+])CCN1C(=O)OC(C)(C)C ZINC000170689181 350852446 /nfs/dbraw/zinc/85/24/46/350852446.db2.gz OPTQHFDIQOZOIL-IUCAKERBSA-N 1 0 258.318 0.886 50 0 CCAARO CC[NH+](CC)CCCN1CCS(=O)(=O)C[C@H]1C ZINC000191793860 351773665 /nfs/dbraw/zinc/77/36/65/351773665.db2.gz DKJMFSUSNCPPDP-GFCCVEGCSA-N 1 0 262.419 0.837 50 0 CCAARO CN(C[C@H]1CCC[N@H+](CCO)C1)C(=O)c1cn[nH]c1 ZINC000215012769 351933424 /nfs/dbraw/zinc/93/34/24/351933424.db2.gz YKLNDXTZIQCQGX-LLVKDONJSA-N 1 0 266.345 0.186 50 0 CCAARO CN(C[C@@H]1CCC[N@H+](CCO)C1)C(=O)c1cn[nH]c1 ZINC000215012723 351934030 /nfs/dbraw/zinc/93/40/30/351934030.db2.gz YKLNDXTZIQCQGX-NSHDSACASA-N 1 0 266.345 0.186 50 0 CCAARO CCOc1ccc(C[NH2+]C[C@H]2CC(C(N)=O)=NO2)cc1 ZINC000225601419 352009940 /nfs/dbraw/zinc/00/99/40/352009940.db2.gz WWODYCYJLJUYTO-GFCCVEGCSA-N 1 0 277.324 0.805 50 0 CCAARO c1ncnc(N2CCC([NH+]3CCSCC3)CC2)n1 ZINC000219803648 351969630 /nfs/dbraw/zinc/96/96/30/351969630.db2.gz WPJRZCCHZVRPSY-UHFFFAOYSA-N 1 0 265.386 0.889 50 0 CCAARO CC[NH+](CC)CC(=O)N[C@@H](C)Cc1cnccn1 ZINC000221217602 351977185 /nfs/dbraw/zinc/97/71/85/351977185.db2.gz BTUXVTLDKLINQS-NSHDSACASA-N 1 0 250.346 0.866 50 0 CCAARO CNC(=O)[C@@H]1CN(C[C@@H](O)c2ccc(F)cc2)CCO1 ZINC000221777699 351979737 /nfs/dbraw/zinc/97/97/37/351979737.db2.gz SZXXOEPIWZTZDB-OLZOCXBDSA-N 1 0 282.315 0.306 50 0 CCAARO CCc1nccn1CCNC(=O)[C@@H]([NH3+])[C@@H](C)CC ZINC000223488865 351987124 /nfs/dbraw/zinc/98/71/24/351987124.db2.gz KOOVULPGOXPBAU-JQWIXIFHSA-N 1 0 252.362 0.935 50 0 CCAARO CC(=O)NC[C@H]1CN(C(=O)[C@H]([NH3+])c2ccccc2)CCO1 ZINC000236662127 352203714 /nfs/dbraw/zinc/20/37/14/352203714.db2.gz TXVLJVPANTVLFW-UONOGXRCSA-N 1 0 291.351 0.050 50 0 CCAARO CO[C@]1(C)C[C@@H](NC(=O)[C@@H]2C[NH2+]CCO2)C1(C)C ZINC000237268119 352256933 /nfs/dbraw/zinc/25/69/33/352256933.db2.gz XSEINEUWZIVTDN-OPQQBVKSSA-N 1 0 256.346 0.295 50 0 CCAARO C[NH2+]C[C@H](C)C(=O)N1CCC[C@H]1CN1C[C@@H](C)O[C@@H](C)C1 ZINC000237291338 352258519 /nfs/dbraw/zinc/25/85/19/352258519.db2.gz OTRRVZXZVUYNBP-XQLPTFJDSA-N 1 0 297.443 0.942 50 0 CCAARO CN(CCN1CCCC1=O)C(=O)[C@H]1CCC[C@H]([NH3+])C1 ZINC000237135480 352245031 /nfs/dbraw/zinc/24/50/31/352245031.db2.gz TULLAPYRDNQTST-RYUDHWBXSA-N 1 0 267.373 0.585 50 0 CCAARO C[NH2+]CC(=O)NCCCc1nc2cc(F)ccc2[nH]1 ZINC000244884212 352315599 /nfs/dbraw/zinc/31/55/99/352315599.db2.gz YHOANCLQBOIDTN-UHFFFAOYSA-N 1 0 264.304 0.970 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N1CCC(C[NH3+])CC1 ZINC000237717349 352279756 /nfs/dbraw/zinc/27/97/56/352279756.db2.gz VMVFBDXRGBHEPO-UHFFFAOYSA-N 1 0 280.372 0.613 50 0 CCAARO Cc1nc(C[C@@H]2CCCN(C(=O)[C@H]3CCC[NH2+]3)C2)no1 ZINC000237772923 352282533 /nfs/dbraw/zinc/28/25/33/352282533.db2.gz SCAZWSNMSFBAEA-NWDGAFQWSA-N 1 0 278.356 0.911 50 0 CCAARO CC[C@H](C)NC(=O)CN1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000240540867 352304081 /nfs/dbraw/zinc/30/40/81/352304081.db2.gz GPVXDWNAHIKQRP-KBPBESRZSA-N 1 0 299.459 0.926 50 0 CCAARO COc1ccc(C(=O)N[C@H]2C[N@H+](C(C)C)C[C@@H]2OC)cn1 ZINC000243892931 352308601 /nfs/dbraw/zinc/30/86/01/352308601.db2.gz AMEDEANCOJAJHX-STQMWFEESA-N 1 0 293.367 0.928 50 0 CCAARO O=C([C@H]1CCC[N@H+](CCn2cc[nH]c2=O)C1)N1CCCC1 ZINC000244816880 352314359 /nfs/dbraw/zinc/31/43/59/352314359.db2.gz SQFGEGQFDNOLDM-ZDUSSCGKSA-N 1 0 292.383 0.511 50 0 CCAARO COC[C@@H]1CN(C(=O)C[NH+]2CCCCCC2)C[C@H]1C(N)=O ZINC000257188344 352550712 /nfs/dbraw/zinc/55/07/12/352550712.db2.gz MQRQSJBVKKLGMU-QWHCGFSZSA-N 1 0 297.399 0.069 50 0 CCAARO CC(=O)N1CC[C@H](C(=O)N2C[C@@H](C)[NH2+][C@H](C)C2)C1 ZINC000252656473 352521813 /nfs/dbraw/zinc/52/18/13/352521813.db2.gz GMDBUOYORHWFCL-FOGDFJRCSA-N 1 0 253.346 0.064 50 0 CCAARO Cc1n[nH]cc1C[NH2+][C@@H]1CCN(S(C)(=O)=O)C[C@H]1C ZINC000252671948 352522885 /nfs/dbraw/zinc/52/28/85/352522885.db2.gz ORXGKGABLKSXFA-BXKDBHETSA-N 1 0 286.401 0.478 50 0 CCAARO COc1cccc2sc(NC(=O)[C@H]3C[C@@H](O)C[NH2+]3)nc21 ZINC000299751661 354046374 /nfs/dbraw/zinc/04/63/74/354046374.db2.gz RFEHPTPZPCOWIL-HTQZYQBOSA-N 1 0 293.348 0.966 50 0 CCAARO CCOC(=O)c1nn(CCOC)c2c1C[NH2+]CC2 ZINC000299779643 354050528 /nfs/dbraw/zinc/05/05/28/354050528.db2.gz UXKZJGKHSIHNSP-UHFFFAOYSA-N 1 0 253.302 0.352 50 0 CCAARO O=C(NCCc1nnc2n1CC[NH2+]CC2)C1CCCCC1 ZINC000299780750 354050878 /nfs/dbraw/zinc/05/08/78/354050878.db2.gz BCBRQLFDVYCUCK-UHFFFAOYSA-N 1 0 291.399 0.663 50 0 CCAARO Cc1cnn(CCC(=O)N2CCOC[C@@H](C[NH+](C)C)C2)c1 ZINC000299782639 354051401 /nfs/dbraw/zinc/05/14/01/354051401.db2.gz TVPDJXUMUDKHSX-AWEZNQCLSA-N 1 0 294.399 0.618 50 0 CCAARO O=C([C@H]1CCCO1)N1CCC[N@H+](CCn2ccnc2)CC1 ZINC000362674696 138068998 /nfs/dbraw/zinc/06/89/98/138068998.db2.gz PPFSNDNMMYSREK-CQSZACIVSA-N 1 0 292.383 0.596 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@@H]1CO)c1ccc(O)cn1 ZINC000584891466 359232102 /nfs/dbraw/zinc/23/21/02/359232102.db2.gz BWBJVOVIHDPUSJ-GFCCVEGCSA-N 1 0 293.367 0.754 50 0 CCAARO COCC1(CNC(=O)CN2CCC[N@H+](C)CC2)CCC1 ZINC000584892391 359232771 /nfs/dbraw/zinc/23/27/71/359232771.db2.gz AWYYHTGPEKHRPS-UHFFFAOYSA-N 1 0 283.416 0.557 50 0 CCAARO CCN1CCN(C(=O)C[C@H]2C[N@@H+](C(C)C)CCO2)CC1=O ZINC000584892663 359233020 /nfs/dbraw/zinc/23/30/20/359233020.db2.gz IURVMJDKXLKSCX-ZDUSSCGKSA-N 1 0 297.399 0.176 50 0 CCAARO COCCn1cnnc1[C@@H](C)NC(=O)C[NH+]1CCCC1 ZINC000584895587 359236035 /nfs/dbraw/zinc/23/60/35/359236035.db2.gz KOIILYSGAKIOBD-LLVKDONJSA-N 1 0 281.360 0.198 50 0 CCAARO CCOC(=O)N1CC[C@H]([NH2+]CCc2nc(CC)no2)C1 ZINC000584899439 359239235 /nfs/dbraw/zinc/23/92/35/359239235.db2.gz OXBGFGHCUOIQRN-JTQLQIEISA-N 1 0 282.344 0.995 50 0 CCAARO O=C(CN1CCC[C@@H](O)C1)N1CC[NH+](CC2CCC2)CC1 ZINC000584900996 359241765 /nfs/dbraw/zinc/24/17/65/359241765.db2.gz NDDOPDKLUOQPRM-OAHLLOKOSA-N 1 0 295.427 0.387 50 0 CCAARO CC(=O)N1CCO[C@H](CNc2cc(C)[nH+]c(C)c2)C1 ZINC000584902214 359242961 /nfs/dbraw/zinc/24/29/61/359242961.db2.gz GTADCPFWYKKTCY-CQSZACIVSA-N 1 0 263.341 0.780 50 0 CCAARO COCCCn1cnnc1C[NH2+]C1CCOCC1 ZINC000584884983 359223963 /nfs/dbraw/zinc/22/39/63/359223963.db2.gz GXYZDLBAHUBWKW-UHFFFAOYSA-N 1 0 254.334 0.583 50 0 CCAARO O=C(NC[C@@H]1CCC[NH2+]1)c1ccccc1Cn1cncn1 ZINC000178781461 189145238 /nfs/dbraw/zinc/14/52/38/189145238.db2.gz UXMSFNYOEBTVNU-ZDUSSCGKSA-N 1 0 285.351 0.808 50 0 CCAARO O=C(NC[C@@H](O)c1ccccc1F)[C@]1(F)CC[NH2+]C1 ZINC000299739260 200851731 /nfs/dbraw/zinc/85/17/31/200851731.db2.gz MLWQHTQGDQLVQJ-YPMHNXCESA-N 1 0 270.279 0.677 50 0 CCAARO COc1ccc(CCCNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000299752256 200857757 /nfs/dbraw/zinc/85/77/57/200857757.db2.gz TTXCULNRYFXUEA-OCCSQVGLSA-N 1 0 278.352 0.467 50 0 CCAARO O=C([C@H]1CCC[NH2+]1)N1CC[C@](O)(C(F)(F)F)C1 ZINC000261547890 296107581 /nfs/dbraw/zinc/10/75/81/296107581.db2.gz IUZFQMBRZIYVDT-VXNVDRBHSA-N 1 0 252.236 0.264 50 0 CCAARO O=C(N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+]1CCCCC1)c1cnc[nH]1 ZINC000222942615 284265564 /nfs/dbraw/zinc/26/55/64/284265564.db2.gz LTGUGSLMKCQCGU-YXCITZCRSA-N 1 0 290.367 0.781 50 0 CCAARO COCCOc1cccc(C(=O)N2CC[C@H]([NH3+])C2)c1 ZINC000237181783 189867195 /nfs/dbraw/zinc/86/71/95/189867195.db2.gz JVJDECHGJBWVKD-LBPRGKRZSA-N 1 0 264.325 0.885 50 0 CCAARO O=C(NC[C@@H]1CCC[NH2+]C1)c1cnc2sccn2c1=O ZINC000237941681 189894499 /nfs/dbraw/zinc/89/44/99/189894499.db2.gz HDKNZVRPHCWNRE-SECBINFHSA-N 1 0 292.364 0.485 50 0 CCAARO COCCn1c(CN(C)C)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244811743 189912694 /nfs/dbraw/zinc/91/26/94/189912694.db2.gz SKKAAXLPIVMTFR-AOOOYVTPSA-N 1 0 253.350 0.191 50 0 CCAARO CC[C@@H](C)[NH2+]CC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000000174588 169564284 /nfs/dbraw/zinc/56/42/84/169564284.db2.gz OOUMDJCHKVJAHP-SECBINFHSA-N 1 0 285.369 0.661 50 0 CCAARO CCN(C[C@@H]1CCC[NH2+]C1)[C@@H]1CCS(=O)(=O)C1 ZINC000226434449 285023506 /nfs/dbraw/zinc/02/35/06/285023506.db2.gz OCLDYOOVPYGQBX-VXGBXAGGSA-N 1 0 260.403 0.495 50 0 CCAARO CC[NH+]1CCC(N(C)S(=O)(=O)C[C@H](C)OC)CC1 ZINC000225671774 285186636 /nfs/dbraw/zinc/18/66/36/285186636.db2.gz OEFUKGUYEURCQL-NSHDSACASA-N 1 0 278.418 0.767 50 0 CCAARO CC[C@H](O)[C@H]1CCCC[N@@H+]1C[C@H](O)CN1CCCC1=O ZINC000096424707 256787975 /nfs/dbraw/zinc/78/79/75/256787975.db2.gz XWWGBUFRGDHLSK-MJBXVCDLSA-N 1 0 284.400 0.595 50 0 CCAARO C[N@H+](CCC(=O)NC(N)=O)Cc1ccc2c(c1)OCCO2 ZINC000011231930 388771079 /nfs/dbraw/zinc/77/10/79/388771079.db2.gz OEWSDJKFKPPDFA-UHFFFAOYSA-N 1 0 293.323 0.475 50 0 CCAARO C[C@H]1C[C@H](C)C[NH+](CCNC(=O)Cn2ccccc2=O)C1 ZINC000036391932 388843485 /nfs/dbraw/zinc/84/34/85/388843485.db2.gz JIRBYXDRSIMPDD-KBPBESRZSA-N 1 0 291.395 0.942 50 0 CCAARO Fc1cccc(-n2nnnc2CN2CC[NH2+]CC2)c1 ZINC000026422823 388822285 /nfs/dbraw/zinc/82/22/85/388822285.db2.gz XSIWLESVQPOWQY-UHFFFAOYSA-N 1 0 262.292 0.207 50 0 CCAARO CC(C)[NH+](CCNC(=O)[C@@H]1CCS(=O)(=O)C1)C(C)C ZINC000048311671 388888789 /nfs/dbraw/zinc/88/87/89/388888789.db2.gz SWGYDPQYRGEHKO-GFCCVEGCSA-N 1 0 290.429 0.656 50 0 CCAARO COc1cc(C)c(S(=O)(=O)N[C@H]2CC[NH2+]C2)c(C)c1 ZINC000052093657 388927748 /nfs/dbraw/zinc/92/77/48/388927748.db2.gz RGSNSAROJCAFEO-NSHDSACASA-N 1 0 284.381 0.952 50 0 CCAARO O=C(NCc1ccc(F)c(Cl)c1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000053156993 388928637 /nfs/dbraw/zinc/92/86/37/388928637.db2.gz WYEMWIMLVUTQGL-LDYMZIIASA-N 1 0 272.707 0.818 50 0 CCAARO C[C@@H](C(N)=O)[NH+]1CCC(CC[NH+]2CCOCC2)CC1 ZINC000058401926 388934837 /nfs/dbraw/zinc/93/48/37/388934837.db2.gz JIAHPSJYQUQKNE-LBPRGKRZSA-N 1 0 269.389 0.295 50 0 CCAARO Cc1cc2n(n1)C[C@@H](C[NH2+][C@@H]1CCCN(C)C1)CN2 ZINC000058300189 388935459 /nfs/dbraw/zinc/93/54/59/388935459.db2.gz YFUXPMHVMYLJNB-QWHCGFSZSA-N 1 0 263.389 0.917 50 0 CCAARO Cn1nccc1C1CC[NH+](CCN2CCNC2=O)CC1 ZINC000290387815 388904274 /nfs/dbraw/zinc/90/42/74/388904274.db2.gz SBLIFRQPVHULGX-UHFFFAOYSA-N 1 0 277.372 0.625 50 0 CCAARO CNc1nc(N2CC[N@H+](C)[C@H](CCO)C2)nc2c1CCC2 ZINC000072433463 388963435 /nfs/dbraw/zinc/96/34/35/388963435.db2.gz FSZILWGVNHMJIN-LLVKDONJSA-N 1 0 291.399 0.510 50 0 CCAARO Cc1n[nH]c(C)c1CCN(C)C[C@]1(O)CCC[NH2+]C1 ZINC000077320146 388988548 /nfs/dbraw/zinc/98/85/48/388988548.db2.gz JSEWDDLHYQCBOD-AWEZNQCLSA-N 1 0 266.389 0.615 50 0 CCAARO C[N@@H+]1CCC[C@H](C(=O)N2CCS(=O)(=O)C(C)(C)C2)C1 ZINC000089919577 389018268 /nfs/dbraw/zinc/01/82/68/389018268.db2.gz RZOYFWFOLHZHIL-NSHDSACASA-N 1 0 288.413 0.364 50 0 CCAARO O=S(=O)(N[C@H]1CCC[NH2+]C1)c1ccc2c(c1)OCO2 ZINC000193351395 389067744 /nfs/dbraw/zinc/06/77/44/389067744.db2.gz SAZCSCNXWFMZTI-VIFPVBQESA-N 1 0 284.337 0.446 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1ccc(N)nc1 ZINC000223339029 389143611 /nfs/dbraw/zinc/14/36/11/389143611.db2.gz MOQCBWQUUDNGJK-GWNIPJSYSA-N 1 0 276.340 0.111 50 0 CCAARO CC[C@H](NC(=O)Cn1ccnc1C)C1CC(O)C1 ZINC000223663390 389144432 /nfs/dbraw/zinc/14/44/32/389144432.db2.gz XGCHJHSQFZEQMX-MCIGGMRASA-N 1 0 251.330 0.857 50 0 CCAARO CC(=O)NC[C@@H]1C[N@@H+]([C@@H]2CCCC[C@H]2O)CCO1 ZINC000252485880 389264701 /nfs/dbraw/zinc/26/47/01/389264701.db2.gz BHTDDLBZAFALAN-JHJVBQTASA-N 1 0 256.346 0.127 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2CCN(C)C(=O)C2)C[C@@H](C)[NH2+]1 ZINC000247447021 389240457 /nfs/dbraw/zinc/24/04/57/389240457.db2.gz YMIINHOWGYUTAM-MXWKQRLJSA-N 1 0 253.346 0.064 50 0 CCAARO CC(=O)N1CCC[C@H]1C(=O)N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000153154401 389295914 /nfs/dbraw/zinc/29/59/14/389295914.db2.gz DUELELRPMFBHOT-UMNHJUIQSA-N 1 0 253.346 0.206 50 0 CCAARO C[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@H](C)[NH2+]1 ZINC000153549938 389303000 /nfs/dbraw/zinc/30/30/00/389303000.db2.gz LNWFBKPIXXZPNE-TUAOUCFPSA-N 1 0 256.346 0.391 50 0 CCAARO COCCC[NH2+][C@H]1CCC[C@H]1CNS(C)(=O)=O ZINC000408516903 389372426 /nfs/dbraw/zinc/37/24/26/389372426.db2.gz XLPHGVWZTWWAPM-QWRGUYRKSA-N 1 0 264.391 0.330 50 0 CCAARO CN1CCN(C(=O)CC[N@@H+]2CCSC[C@H]2C2CC2)CC1 ZINC000408519446 389373138 /nfs/dbraw/zinc/37/31/38/389373138.db2.gz KECJRSFUENYXOR-AWEZNQCLSA-N 1 0 297.468 0.978 50 0 CCAARO COC[C@H]1CN(C(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CCO1 ZINC000269058960 389400294 /nfs/dbraw/zinc/40/02/94/389400294.db2.gz IXVOLUSSDXRIOT-CABCVRRESA-N 1 0 290.363 0.575 50 0 CCAARO C[C@H](CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)Oc1ccccc1Cl ZINC000269210081 389406650 /nfs/dbraw/zinc/40/66/50/389406650.db2.gz AFSZLTVWMMTXOQ-FOGDFJRCSA-N 1 0 298.770 0.946 50 0 CCAARO Cc1cc(F)c(S(=O)(=O)NCC[NH3+])cc1F ZINC000170050977 389455378 /nfs/dbraw/zinc/45/53/78/389455378.db2.gz MJKWTBMCLPYZQZ-UHFFFAOYSA-N 1 0 250.270 0.510 50 0 CCAARO Cc1ccc2[nH]c(CNC(=O)N[C@@H]3C[NH2+]C[C@H]3O)nc2c1 ZINC000426490352 389668949 /nfs/dbraw/zinc/66/89/49/389668949.db2.gz APBALGWILDYGFX-VXGBXAGGSA-N 1 0 289.339 0.003 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CC(=O)NCCn1ccnn1 ZINC000426491421 389669186 /nfs/dbraw/zinc/66/91/86/389669186.db2.gz KSGNUQDFQAQLMB-NSHDSACASA-N 1 0 251.334 0.269 50 0 CCAARO CC(C)n1cnnc1CN(C)C(=O)[C@@H](C)[NH+](C)C ZINC000426510007 389670813 /nfs/dbraw/zinc/67/08/13/389670813.db2.gz GERGFQWRIBOBLE-SNVBAGLBSA-N 1 0 253.350 0.768 50 0 CCAARO CC[N@@H+]1CCC[C@](C)(C(=O)NCCn2ccnn2)C1 ZINC000426563527 389673304 /nfs/dbraw/zinc/67/33/04/389673304.db2.gz TUZBMUSYIFEWTH-ZDUSSCGKSA-N 1 0 265.361 0.516 50 0 CCAARO C[NH+](C)Cc1cccc(C(=O)NCCc2cn[nH]n2)c1 ZINC000426627814 389674961 /nfs/dbraw/zinc/67/49/61/389674961.db2.gz PAQLDDDLHOQYIS-UHFFFAOYSA-N 1 0 273.340 0.839 50 0 CCAARO [NH3+]CCOc1cccc(C(=O)NCCc2cc[nH]n2)c1 ZINC000426649609 389676134 /nfs/dbraw/zinc/67/61/34/389676134.db2.gz JVMOYFSNDWJUCI-UHFFFAOYSA-N 1 0 274.324 0.720 50 0 CCAARO C[NH+](C)[C@H]1CN(C(=O)NCCc2ccc(O)cc2)C[C@@H]1O ZINC000426701529 389677218 /nfs/dbraw/zinc/67/72/18/389677218.db2.gz ACHUGYKXTBABPA-KBPBESRZSA-N 1 0 293.367 0.251 50 0 CCAARO COC(=O)CCN1CC[C@H](N(C)CC[NH+]2CCCC2)C1=O ZINC000585094253 390356923 /nfs/dbraw/zinc/35/69/23/390356923.db2.gz XANZTHGNUSOQKY-ZDUSSCGKSA-N 1 0 297.399 0.178 50 0 CCAARO [NH3+][C@@H](C(=O)Nc1ccc[nH]c1=O)C1CCOCC1 ZINC000649314322 390573489 /nfs/dbraw/zinc/57/34/89/390573489.db2.gz ZSATVGRAHWGXQZ-SNVBAGLBSA-N 1 0 251.286 0.480 50 0 CCAARO CC(C)[C@@H]1NC(=O)[C@H]2C[N@H+](CC3CC3)CCN2C1=O ZINC000014538933 397374311 /nfs/dbraw/zinc/37/43/11/397374311.db2.gz BYVBAYDVZCSNDW-NEPJUHHUSA-N 1 0 265.357 0.064 50 0 CCAARO O=C(C[NH+]1CCCC1)NCCc1nc(C2CC2)no1 ZINC000216121418 397433068 /nfs/dbraw/zinc/43/30/68/397433068.db2.gz UNZDFUMGHPMMOB-UHFFFAOYSA-N 1 0 264.329 0.702 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CC[C@@H](c2ccccc2)C1 ZINC000224795615 397438730 /nfs/dbraw/zinc/43/87/30/397438730.db2.gz CSVVWRHYVBECOO-MCIONIFRSA-N 1 0 260.337 0.725 50 0 CCAARO COC[C@@H](O)C[N@H+](C)[C@@H](C)C(=O)N1CCC(C)CC1 ZINC000096424660 397400299 /nfs/dbraw/zinc/40/02/99/397400299.db2.gz WFRVBHRNIPKIRM-STQMWFEESA-N 1 0 272.389 0.573 50 0 CCAARO COc1c(C(=O)N2C[C@@H](C)[C@H]([NH+](C)C)C2)c(C)nn1C ZINC000076051127 286176769 /nfs/dbraw/zinc/17/67/69/286176769.db2.gz KTJLPQWROCNVMQ-MWLCHTKSSA-N 1 0 280.372 0.759 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CCOCC(F)(F)F)C[C@@H]1C ZINC000071864566 287094981 /nfs/dbraw/zinc/09/49/81/287094981.db2.gz HQYSIRDSGKCRFQ-WDEREUQCSA-N 1 0 284.322 0.952 50 0 CCAARO Cc1ccc(C)c(OC[C@@H](O)C[NH+](CCO)CCO)c1 ZINC000002686811 169820052 /nfs/dbraw/zinc/82/00/52/169820052.db2.gz AMPMFELOCGSYIL-AWEZNQCLSA-N 1 0 283.368 0.330 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)Nc1cccnc1 ZINC000009858640 170387135 /nfs/dbraw/zinc/38/71/35/170387135.db2.gz XZMNRDSJFJOCEM-UHFFFAOYSA-N 1 0 250.302 0.088 50 0 CCAARO Nc1nc(NCCC[NH+]2CCCC2)cc([C@H]2CCOC2)n1 ZINC000426406159 411818804 /nfs/dbraw/zinc/81/88/04/411818804.db2.gz NNPMZEGZQLJJLM-LBPRGKRZSA-N 1 0 291.399 0.882 50 0 CCAARO CC(C)[C@@H](CNC(=O)c1[nH]nc(N)c1Cl)[NH+](C)C ZINC000534647359 411829379 /nfs/dbraw/zinc/82/93/79/411829379.db2.gz RMFXZADNFYJXGL-SSDOTTSWSA-N 1 0 273.768 0.961 50 0 CCAARO CN(CC[NH+]1CCCC1)C(=O)c1cnc(N)s1 ZINC000584895453 411834723 /nfs/dbraw/zinc/83/47/23/411834723.db2.gz SYJPAGJKBMQVLR-UHFFFAOYSA-N 1 0 254.359 0.893 50 0 CCAARO O=c1oc(-c2cccs2)nn1CC1(O)CC[NH2+]CC1 ZINC000035605680 172292713 /nfs/dbraw/zinc/29/27/13/172292713.db2.gz CXYKAGUOZXWQBN-UHFFFAOYSA-N 1 0 281.337 0.679 50 0 CCAARO COc1cccc(CN2CC[NH2+]C[C@@H]2CCO)c1 ZINC000038534605 174144903 /nfs/dbraw/zinc/14/49/03/174144903.db2.gz WXPIBLWJZLELED-ZDUSSCGKSA-N 1 0 250.342 0.851 50 0 CCAARO O=C(NCC[NH+]1CCCCCC1)c1ccc(=O)[nH]c1 ZINC000040433055 174260631 /nfs/dbraw/zinc/26/06/31/174260631.db2.gz JUBARRCOCLXPSF-UHFFFAOYSA-N 1 0 263.341 0.981 50 0 CCAARO C[NH2+]C[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 ZINC000040597521 174349347 /nfs/dbraw/zinc/34/93/47/174349347.db2.gz DOPQURSWCPHJIR-SNVBAGLBSA-N 1 0 272.374 0.040 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)Cc1cc(C)ccc1C ZINC000053144889 175542944 /nfs/dbraw/zinc/54/29/44/175542944.db2.gz GKMZFLQQQQHGDE-KGLIPLIRSA-N 1 0 262.353 0.949 50 0 CCAARO O=C(CCNC1=[NH+]CCN1)N1CCc2sccc2C1 ZINC000058324518 175618386 /nfs/dbraw/zinc/61/83/86/175618386.db2.gz KDBWIJYKUHXEJG-UHFFFAOYSA-N 1 0 278.381 0.572 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1cc(C)c(C)s1 ZINC000067981811 175805380 /nfs/dbraw/zinc/80/53/80/175805380.db2.gz HNPLZEPPUUVSHT-UWVGGRQHSA-N 1 0 281.381 0.653 50 0 CCAARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]CCN2C(=O)CNC2=O)c1 ZINC000069817439 175855968 /nfs/dbraw/zinc/85/59/68/175855968.db2.gz DEBBNSMUENCXAB-GHMZBOCLSA-N 1 0 279.344 0.282 50 0 CCAARO C[C@H](NC(=O)c1cn(C2CC[NH2+]CC2)nn1)[C@@H]1CCCO1 ZINC000071215411 176086622 /nfs/dbraw/zinc/08/66/22/176086622.db2.gz JIIODNTUWJZWJO-GWCFXTLKSA-N 1 0 293.371 0.500 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1C[NH2+]CC[C@@H]1C ZINC000071413088 176158444 /nfs/dbraw/zinc/15/84/44/176158444.db2.gz MKPQPOLWDCEZDP-OIBJUYFYSA-N 1 0 272.374 0.303 50 0 CCAARO O=C(CCN1CCOCC1)N1CCC2(CC[NH2+]CC2)CC1 ZINC000071613956 176233898 /nfs/dbraw/zinc/23/38/98/176233898.db2.gz BSDPZBCECMRHSJ-UHFFFAOYSA-N 1 0 295.427 0.701 50 0 CCAARO COc1cc(-c2n[nH]c(CC[NH3+])n2)cc(OC)c1OC ZINC000071629143 176235875 /nfs/dbraw/zinc/23/58/75/176235875.db2.gz VGZIRWBWINHTEX-UHFFFAOYSA-N 1 0 278.312 0.999 50 0 CCAARO C[NH2+]CC(=O)NCCn1nc(-c2ccccc2)ccc1=O ZINC000071639282 176238366 /nfs/dbraw/zinc/23/83/66/176238366.db2.gz IHRPFICAGYDSGN-UHFFFAOYSA-N 1 0 286.335 0.246 50 0 CCAARO O=C(C[C@@H]1COCC[NH2+]1)NCCSc1ccccn1 ZINC000072137113 176322289 /nfs/dbraw/zinc/32/22/89/176322289.db2.gz ZOXXJGIYFAPMAP-LLVKDONJSA-N 1 0 281.381 0.668 50 0 CCAARO Cc1cc(CC(=O)N2CCC[C@](O)(C[NH+](C)C)C2)on1 ZINC000072143665 176324283 /nfs/dbraw/zinc/32/42/83/176324283.db2.gz CLZVQWIIDUFTSH-AWEZNQCLSA-N 1 0 281.356 0.441 50 0 CCAARO COCCN(Cc1nccs1)C(=O)C[C@H]1COCC[NH2+]1 ZINC000072145721 176324948 /nfs/dbraw/zinc/32/49/48/176324948.db2.gz NFCNFHBVHWZJDG-NSHDSACASA-N 1 0 299.396 0.497 50 0 CCAARO O=C(C[C@H]1COCC[NH2+]1)NCCCn1nccc1C1CC1 ZINC000072156272 176328722 /nfs/dbraw/zinc/32/87/22/176328722.db2.gz TZLSDYIHHGDDOW-ZDUSSCGKSA-N 1 0 292.383 0.645 50 0 CCAARO Cn1cc2ncn(CC(C)(C)C[NH+](C)C)c(=O)c2n1 ZINC000072166183 176331857 /nfs/dbraw/zinc/33/18/57/176331857.db2.gz JKOMGJYJRZWVHL-UHFFFAOYSA-N 1 0 263.345 0.718 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)c2ccc3n[nH]nc3c2)CC1 ZINC000072166402 176331884 /nfs/dbraw/zinc/33/18/84/176331884.db2.gz GEMCTGCBXPSAKH-JTQLQIEISA-N 1 0 259.313 0.911 50 0 CCAARO CN(Cc1cc2n(n1)CC[NH2+]C2)Cc1[nH]nc2c1CCC2 ZINC000072172375 176332802 /nfs/dbraw/zinc/33/28/02/176332802.db2.gz XAQDSAFZVHNWGV-UHFFFAOYSA-N 1 0 286.383 0.830 50 0 CCAARO C[NH+](C)C[C@@H]1CN(C[C@H](O)c2ccccc2)CCO1 ZINC000072254008 176350652 /nfs/dbraw/zinc/35/06/52/176350652.db2.gz GFIJNCFLJXUSBM-CABCVRRESA-N 1 0 264.369 0.982 50 0 CCAARO Cn1ccnc1CN1CC[NH+](CCCCO)CC1 ZINC000072267716 176352712 /nfs/dbraw/zinc/35/27/12/176352712.db2.gz ZEGLZQBDMBTUGP-UHFFFAOYSA-N 1 0 252.362 0.310 50 0 CCAARO O=S(=O)(C[C@@H]1CCCO1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000072277711 176356818 /nfs/dbraw/zinc/35/68/18/176356818.db2.gz IZLHPCVBWSHTJT-NEPJUHHUSA-N 1 0 274.386 0.275 50 0 CCAARO CNC(=O)CCc1cc(C)nc([C@H]2CCC[NH2+]C2)n1 ZINC000072344289 176373324 /nfs/dbraw/zinc/37/33/24/176373324.db2.gz KRPUFMNSQNASHQ-NSHDSACASA-N 1 0 262.357 0.931 50 0 CCAARO Cc1cccc(=O)n1CCCNC(=O)[C@H]1CC[C@@H]([NH3+])C1 ZINC000072411629 176398825 /nfs/dbraw/zinc/39/88/25/176398825.db2.gz ZHSYINFWKBHDKP-QWHCGFSZSA-N 1 0 277.368 0.790 50 0 CCAARO CN(Cc1noc2c1CCCC2)C[C@@]1(O)C[NH2+]CCOC1 ZINC000077338140 177254062 /nfs/dbraw/zinc/25/40/62/177254062.db2.gz KLOAROXXZBIPGJ-HNNXBMFYSA-N 1 0 295.383 0.336 50 0 CCAARO COCC[C@@H](C)S(=O)(=O)N[C@@H]1CCC[NH2+]C1 ZINC000240412867 292628540 /nfs/dbraw/zinc/62/85/40/292628540.db2.gz FOLGPBXBBJWGAF-NXEZZACHSA-N 1 0 250.364 0.083 50 0 CCAARO CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])CCSC)C(=O)OC ZINC000040463862 544424207 /nfs/dbraw/zinc/42/42/07/544424207.db2.gz JESAIABWEWIKBD-GUBZILKMSA-N 1 0 276.402 0.771 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)c2cc[nH]c2)C1 ZINC000068385216 544448037 /nfs/dbraw/zinc/44/80/37/544448037.db2.gz IXACNKHTNUEVTB-LLVKDONJSA-N 1 0 251.330 0.713 50 0 CCAARO COC[C@H](C)C[N@H+](C)C[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000085859281 544495986 /nfs/dbraw/zinc/49/59/86/544495986.db2.gz FXGSTDGQLPGAMF-OLZOCXBDSA-N 1 0 292.445 0.872 50 0 CCAARO O=C(C[N@@H+]1CCC[C@H]1C1CCCC1)N1CCNC(=O)C1 ZINC000079216395 544473394 /nfs/dbraw/zinc/47/33/94/544473394.db2.gz JTEPJSMVZCSPDK-ZDUSSCGKSA-N 1 0 279.384 0.599 50 0 CCAARO COCCN1[C@@H](C)CN(C(=O)C[N@H+](C)C2CC2)C[C@@H]1C ZINC000084705683 544491170 /nfs/dbraw/zinc/49/11/70/544491170.db2.gz QGKOVLKXRFPHFN-STQMWFEESA-N 1 0 283.416 0.648 50 0 CCAARO Cc1cc(CC(=O)N2[C@@H](C)C[NH+](C)C[C@@H]2C)[nH]n1 ZINC000095440470 544549393 /nfs/dbraw/zinc/54/93/93/544549393.db2.gz HGKUBQLIVHRHHM-QWRGUYRKSA-N 1 0 250.346 0.812 50 0 CCAARO CCOc1ccc(OC[C@@H](O)CN2CCNC(=O)C2)cc1 ZINC000032774683 260145653 /nfs/dbraw/zinc/14/56/53/260145653.db2.gz NGLMFADHHTZXJZ-LBPRGKRZSA-N 1 0 294.351 0.257 50 0 CCAARO COCCN=C1Nc2ncccc2NC12CC[NH2+]CC2 ZINC000075874857 274035991 /nfs/dbraw/zinc/03/59/91/274035991.db2.gz ZBKKRZGXEVVYQZ-UHFFFAOYSA-N 1 0 275.356 0.895 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1cnn2c1OCCC2 ZINC000090583999 276173719 /nfs/dbraw/zinc/17/37/19/276173719.db2.gz FCZLLVUPVNAONM-LLVKDONJSA-N 1 0 278.356 0.880 50 0 CCAARO CCN1CCc2ncnc(N3CCC[N@H+](C)CC3)c2C1 ZINC000065487590 276237898 /nfs/dbraw/zinc/23/78/98/276237898.db2.gz QUDHZLIYYXKYIN-UHFFFAOYSA-N 1 0 275.400 0.997 50 0 CCAARO C[NH+]1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000019360174 277105849 /nfs/dbraw/zinc/10/58/49/277105849.db2.gz DFPSWPLTOMGNKK-UHFFFAOYSA-N 1 0 273.336 0.530 50 0 CCAARO CC(C)C[C@H](C(N)=O)C(=O)N(C)CC[N@H+](C)C1CC1 ZINC000408521073 279076914 /nfs/dbraw/zinc/07/69/14/279076914.db2.gz HHCWZBDXCVLSEI-GFCCVEGCSA-N 1 0 269.389 0.687 50 0 CCAARO Cc1[nH+]c(N)nc(N)c1I ZINC000032911391 279088628 /nfs/dbraw/zinc/08/86/28/279088628.db2.gz QMUTWHHZQHROTK-UHFFFAOYSA-N 1 0 250.043 0.554 50 0 CCAARO CCN1CCC[C@@H]1C[NH2+]C[C@@H](O)COC[C@@H]1CCCO1 ZINC000022921075 279314071 /nfs/dbraw/zinc/31/40/71/279314071.db2.gz YRDKALRBQVJZKD-KFWWJZLASA-N 1 0 286.416 0.617 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+][C@@H](C)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000229347412 279386856 /nfs/dbraw/zinc/38/68/56/279386856.db2.gz PVSLXIVFSAGTSL-MQYQWHSLSA-N 1 0 294.399 0.886 50 0 CCAARO O=C([C@@H]1C[NH2+]CCO1)N1CCN(Cc2cccs2)CC1 ZINC000043709826 280103812 /nfs/dbraw/zinc/10/38/12/280103812.db2.gz KHEKSQFQJIMURK-ZDUSSCGKSA-N 1 0 295.408 0.381 50 0 CCAARO C[C@H]1[C@H]2CCC[N@@H+]2CCN1c1nc(N)nc2n[nH]cc21 ZINC000032577781 280120657 /nfs/dbraw/zinc/12/06/57/280120657.db2.gz PEYIWMUFKDYMMY-WCBMZHEXSA-N 1 0 273.344 0.608 50 0 CCAARO CC(C)[C@H](O)CC[NH2+][C@@H]1CCC[C@@H]1S(C)(=O)=O ZINC000097033364 280345376 /nfs/dbraw/zinc/34/53/76/280345376.db2.gz YXYYEXWTJVOPOY-UTUOFQBUSA-N 1 0 263.403 0.949 50 0 CCAARO Cc1cc(NC(=O)[C@H](C)[NH2+]CCn2cccn2)no1 ZINC000069928954 280615726 /nfs/dbraw/zinc/61/57/26/280615726.db2.gz FBGGKQFLFYHMQC-JTQLQIEISA-N 1 0 263.301 0.796 50 0 CCAARO CC(C)n1c(=O)cc(N2CCC[NH2+]CC2)n(C(C)C)c1=O ZINC000015828488 280749418 /nfs/dbraw/zinc/74/94/18/280749418.db2.gz JKJMNHOJDWICQM-UHFFFAOYSA-N 1 0 294.399 0.972 50 0 CCAARO CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cnn(C)c1 ZINC000072300180 281195223 /nfs/dbraw/zinc/19/52/23/281195223.db2.gz QUMARUPNGVWXME-NWDGAFQWSA-N 1 0 298.412 0.667 50 0 CCAARO O=C(CN1CCCCCC1=O)N1[C@@H]2CC[C@H]1C[NH2+]CC2 ZINC000065532464 295500627 /nfs/dbraw/zinc/50/06/27/295500627.db2.gz HAHXZCIOUKPIPD-OLZOCXBDSA-N 1 0 279.384 0.742 50 0 CCAARO C[C@@H]1[C@@H]([NH+](C)C)CCN1C(=O)[C@@H]1CCCCC(=O)N1 ZINC000408522836 297714240 /nfs/dbraw/zinc/71/42/40/297714240.db2.gz MJYGNNWAHJWHTM-WOPDTQHZSA-N 1 0 267.373 0.596 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1cccc2c1O[C@@H](C)C(=O)N2 ZINC000125446608 300322328 /nfs/dbraw/zinc/32/23/28/300322328.db2.gz RGKQHNVKAGEVGA-UWVGGRQHSA-N 1 0 289.335 0.840 50 0 CCAARO Cc1ccccc1CN(CC[NH+](C)C)C[C@H](O)CO ZINC000063870489 302098830 /nfs/dbraw/zinc/09/88/30/302098830.db2.gz UJRMOOOGXQRYHB-HNNXBMFYSA-N 1 0 266.385 0.712 50 0 CCAARO CC(C)n1nccc1S(=O)(=O)N1CCC[C@H](C[NH3+])C1 ZINC000534576798 328310171 /nfs/dbraw/zinc/31/01/71/328310171.db2.gz KSDHITWAEBHOJO-LLVKDONJSA-N 1 0 286.401 0.823 50 0 CCAARO Cc1cnn(CCNC(=O)[C@H](C)[NH+]2CCCC2)c1 ZINC000534578546 328311020 /nfs/dbraw/zinc/31/10/20/328311020.db2.gz YPIRUXAGRXDCGW-LBPRGKRZSA-N 1 0 250.346 0.792 50 0 CCAARO Cc1ccc(OCCS(=O)(=O)N2CC[C@H](C[NH3+])C2)cc1 ZINC000534589524 328317489 /nfs/dbraw/zinc/31/74/89/328317489.db2.gz VLWALPABGUQDPG-CYBMUJFWSA-N 1 0 298.408 0.984 50 0 CCAARO O=C(N[C@H]1CCCN(Cc2cccnc2)C1)c1cn[nH]n1 ZINC000534590832 328318022 /nfs/dbraw/zinc/31/80/22/328318022.db2.gz CIADVHGPESJPNF-LBPRGKRZSA-N 1 0 286.339 0.594 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)Cc2c(C)noc2C)[C@@H](OC)C1 ZINC000534592637 328318743 /nfs/dbraw/zinc/31/87/43/328318743.db2.gz PIUJRIOQDOFNQJ-STQMWFEESA-N 1 0 281.356 0.669 50 0 CCAARO COCCOCC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCCC1 ZINC000534646436 328329437 /nfs/dbraw/zinc/32/94/37/328329437.db2.gz RQODASJTUASSKR-STQMWFEESA-N 1 0 286.372 0.019 50 0 CCAARO O=C(NCc1noc(-c2cccs2)n1)[C@@H]1C=CC[NH2+]1 ZINC000534635537 328333502 /nfs/dbraw/zinc/33/35/02/328333502.db2.gz PPVKOVKDLOSHMN-QMMMGPOBSA-N 1 0 276.321 0.942 50 0 CCAARO CCn1ncc(C[NH2+][C@@H](C)CS(C)(=O)=O)c1C ZINC000534637120 328334427 /nfs/dbraw/zinc/33/44/27/328334427.db2.gz CMDKXAUIFUBALM-VIFPVBQESA-N 1 0 259.375 0.734 50 0 CCAARO Cc1ocnc1C(=O)NCC[C@@H](C)[NH+]1CCN(C)CC1 ZINC000534647228 328342823 /nfs/dbraw/zinc/34/28/23/328342823.db2.gz AJILGERWIAGTAP-LLVKDONJSA-N 1 0 280.372 0.739 50 0 CCAARO C[C@@H](CCNC(=O)Cc1ccncc1)[NH+]1CCN(C)CC1 ZINC000534660522 328339593 /nfs/dbraw/zinc/33/95/93/328339593.db2.gz XJRTYLCQOVLMOX-AWEZNQCLSA-N 1 0 290.411 0.766 50 0 CCAARO C[NH+](C)C1(CNC(=O)c2cc(N)n[nH]2)CCCC1 ZINC000131935206 328448929 /nfs/dbraw/zinc/44/89/29/328448929.db2.gz ROWYXFQLJBJBRW-UHFFFAOYSA-N 1 0 251.334 0.596 50 0 CCAARO CC(C)n1nnnc1C[NH2+][C@@H]1CCCC[C@@H]1C(N)=O ZINC000130806158 329527954 /nfs/dbraw/zinc/52/79/54/329527954.db2.gz CQRAMWGGHZEJTC-VHSXEESVSA-N 1 0 266.349 0.388 50 0 CCAARO CN(Cc1nnnn1C)C(=O)C[C@@H]1CCCC[C@@H]1[NH3+] ZINC000581189339 336021623 /nfs/dbraw/zinc/02/16/23/336021623.db2.gz IXCAOQQYNQMCQM-UWVGGRQHSA-N 1 0 266.349 0.076 50 0 CCAARO O=C(CCC[NH2+]Cc1ccccc1)N[C@@H]1CCOC[C@H]1O ZINC000219940707 534359712 /nfs/dbraw/zinc/35/97/12/534359712.db2.gz IUDPGSHOLPKMMR-HUUCEWRRSA-N 1 0 292.379 0.822 50 0 CCAARO CN1CC(=O)N(CC[N@@H+]2CC[C@@H](C(C)(C)C)[C@H](O)C2)C1=O ZINC000585094379 545102495 /nfs/dbraw/zinc/10/24/95/545102495.db2.gz UEJFHHZDQYQAMX-VXGBXAGGSA-N 1 0 297.399 0.609 50 0 CCAARO Cn1ccc(C(=O)N[C@@H]2C[C@@H]([NH+](C)C)C2(C)C)cc1=O ZINC000585089415 545102594 /nfs/dbraw/zinc/10/25/94/545102594.db2.gz LLVXBWAYHOSTLJ-VXGBXAGGSA-N 1 0 277.368 0.844 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]CCN1C(=O)NC(C)(C)C1=O ZINC000069387289 524777959 /nfs/dbraw/zinc/77/79/59/524777959.db2.gz RYDZRCOCTHSEHZ-SNVBAGLBSA-N 1 0 279.344 0.192 50 0 CCAARO Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CC[NH2+]CC1 ZINC000201759533 525636163 /nfs/dbraw/zinc/63/61/63/525636163.db2.gz UHYZLLMXSUUTEZ-UHFFFAOYSA-N 1 0 282.365 0.444 50 0 CCAARO C[C@H](C(=O)NCCCn1ccccc1=O)[NH+]1CCCC1 ZINC000670446001 545235577 /nfs/dbraw/zinc/23/55/77/545235577.db2.gz SJEDMGRRNZHKFU-CYBMUJFWSA-N 1 0 277.368 0.839 50 0 CCAARO O=C(C1CC[NH+](C[C@@H]2CCC(=O)O2)CC1)N1CCOCC1 ZINC000670435459 545234778 /nfs/dbraw/zinc/23/47/78/545234778.db2.gz KMIGAHRAKWHRJY-ZDUSSCGKSA-N 1 0 296.367 0.263 50 0 CCAARO COc1nc(N2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)ncc1F ZINC000670436147 545234847 /nfs/dbraw/zinc/23/48/47/545234847.db2.gz RJRRZLFENCONIZ-QWRGUYRKSA-N 1 0 282.319 0.270 50 0 CCAARO COc1nc(N(C)CC2CC[NH+](CCO)CC2)ncc1F ZINC000670451124 545235783 /nfs/dbraw/zinc/23/57/83/545235783.db2.gz YTWXBCBUGXDNHW-UHFFFAOYSA-N 1 0 298.362 0.765 50 0 CCAARO O=c1c2c(Cl)cccc2ncn1[C@@H]1C[NH2+]C[C@H]1O ZINC000670472660 545237299 /nfs/dbraw/zinc/23/72/99/545237299.db2.gz ATEAHFQHVSLSDH-NXEZZACHSA-N 1 0 265.700 0.555 50 0 CCAARO CCCn1nccc1C(=O)NCC[N@@H+]1CCCC[C@@H]1CO ZINC000670474136 545237636 /nfs/dbraw/zinc/23/76/36/545237636.db2.gz LHCMVXOZKLHFTA-CYBMUJFWSA-N 1 0 294.399 0.870 50 0 CCAARO CCC1(C(=O)N2CCN([C@H]3CC[NH2+]C3)CC2)CCOCC1 ZINC000367360238 528988206 /nfs/dbraw/zinc/98/82/06/528988206.db2.gz GEXCBONVMDGUBN-AWEZNQCLSA-N 1 0 295.427 0.699 50 0 CCAARO CC[C@H](C(=O)N(C)Cc1nncn1CCOC)[N@H+](C)CC ZINC000952973357 615600124 /nfs/dbraw/zinc/60/01/24/615600124.db2.gz NJCKGQBCNXWHKB-GFCCVEGCSA-N 1 0 297.403 0.613 50 0 CCAARO C[NH+](C)CCCNC=C1c2ccccc2C(=O)NC1=O ZINC000104934163 615880941 /nfs/dbraw/zinc/88/09/41/615880941.db2.gz WSINAVRHEWFCCC-RAXLEYEMSA-N 1 0 273.336 0.839 50 0 CCAARO C[N@H+](CCCO)C[C@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000852013539 616075978 /nfs/dbraw/zinc/07/59/78/616075978.db2.gz UXQTVSAUDHSFQJ-LBPRGKRZSA-N 1 0 288.388 0.937 50 0 CCAARO CC(C)n1cnnc1CN1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000299763587 625660292 /nfs/dbraw/zinc/66/02/92/625660292.db2.gz YFAJCIWHQBGSGS-CYBMUJFWSA-N 1 0 278.404 0.339 50 0 CCAARO O=C(C[C@]1(O)CCC[NH2+]C1)NC[C@H](O)c1ccc(F)cc1 ZINC000864091686 645171785 /nfs/dbraw/zinc/17/17/85/645171785.db2.gz GZJGATRPXHKSGW-DZGCQCFKSA-N 1 0 296.342 0.480 50 0 CCAARO Cc1ncnc(N2CCN(C(=O)[C@@H]3C=CC[NH2+]3)CC2)c1C ZINC000952970121 649612908 /nfs/dbraw/zinc/61/29/08/649612908.db2.gz NYGSUDHYXGBWPJ-ZDUSSCGKSA-N 1 0 287.367 0.270 50 0 CCAARO C[C@@H](C(N)=O)[NH+]1CCC(CNC(=O)C2CCOCC2)CC1 ZINC000952979505 649613737 /nfs/dbraw/zinc/61/37/37/649613737.db2.gz HDVJZXWMYOQZCQ-NSHDSACASA-N 1 0 297.399 0.115 50 0 CCAARO Cc1nonc1C[N@@H+]1CC[C@@]2(C1)CCCN(CCO)C2=O ZINC000091321871 649703337 /nfs/dbraw/zinc/70/33/37/649703337.db2.gz FVRQXJDXWYYXNS-CQSZACIVSA-N 1 0 294.355 0.185 50 0 CCAARO Cc1cccc(C)c1OC1CN(C(=O)[C@@H]([NH3+])[C@@H](C)O)C1 ZINC000095367391 649756186 /nfs/dbraw/zinc/75/61/86/649756186.db2.gz DZIHUAPDMDQKRV-YPMHNXCESA-N 1 0 278.352 0.601 50 0 CCAARO Cc1nc(C)n(CCCNC(=O)[C@@H](C)[NH+](C)C)n1 ZINC000426491133 812836422 /nfs/dbraw/zinc/83/64/22/812836422.db2.gz XCVCDANTVVGURB-SECBINFHSA-N 1 0 253.350 0.351 50 0 CCAARO CN(C)c1cc(NCC[N@@H+]2CCC[C@H](C(N)=O)C2)ncn1 ZINC000032529673 816291463 /nfs/dbraw/zinc/29/14/63/816291463.db2.gz WQJXZVDJESDLBY-NSHDSACASA-N 1 0 292.387 0.152 50 0 CCAARO Cc1nccn1C[C@H](C)[NH2+]CCSc1nnnn1C ZINC000821495570 821464596 /nfs/dbraw/zinc/46/45/96/821464596.db2.gz HXYQHNGJOLGTSO-VIFPVBQESA-N 1 0 281.389 0.485 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)CCCN1CCCC1=O ZINC000823113186 821506566 /nfs/dbraw/zinc/50/65/66/821506566.db2.gz JXSOMEWNCZVVII-ZDUSSCGKSA-N 1 0 281.400 0.990 50 0 CCAARO CCOC[C@H](O)CNC(=O)C[NH+]1CCCCCC1 ZINC000823315650 821514684 /nfs/dbraw/zinc/51/46/84/821514684.db2.gz XZWYSGLNKCLRIU-GFCCVEGCSA-N 1 0 258.362 0.376 50 0 CCAARO C[C@H](NC(=O)N(C)CC[NH+](C)C)c1nnc(N)s1 ZINC000823692194 821532285 /nfs/dbraw/zinc/53/22/85/821532285.db2.gz SEXICAOHLWREDR-ZETCQYMHSA-N 1 0 272.378 0.384 50 0 CCAARO COCCCn1cnnc1CN[C@@H]1CCCOC1 ZINC000824396854 821628795 /nfs/dbraw/zinc/62/87/95/821628795.db2.gz DQGBIXILLDLURD-LLVKDONJSA-N 1 0 254.334 0.583 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)N2CCC3(CCCC3)C2)C1 ZINC000826838675 821674329 /nfs/dbraw/zinc/67/43/29/821674329.db2.gz ASHNPBOUAIIWGD-ZDUSSCGKSA-N 1 0 293.411 0.976 50 0 CCAARO O=S(=O)(N1CCCC1)N1CC[NH+](CC2CCC2)CC1 ZINC000828388677 821769221 /nfs/dbraw/zinc/76/92/21/821769221.db2.gz VFQWFYKNQBVZJW-UHFFFAOYSA-N 1 0 287.429 0.745 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@H]1CO)c1cccc(=O)[nH]1 ZINC000828710804 821810169 /nfs/dbraw/zinc/81/01/69/821810169.db2.gz GQSPATSXKNICFF-NSHDSACASA-N 1 0 279.340 0.364 50 0 CCAARO Nc1ccnc(C(=O)NCCC[N@@H+]2CCCC[C@H]2CO)c1 ZINC000828710752 821811959 /nfs/dbraw/zinc/81/19/59/821811959.db2.gz AEXNBCFDCKHUQB-ZDUSSCGKSA-N 1 0 292.383 0.631 50 0 CCAARO CC[N@H+](C1CN(C(=O)CCOC)C1)C1CCOCC1 ZINC000581794822 822280163 /nfs/dbraw/zinc/28/01/63/822280163.db2.gz UVSBUPYPAXFLEU-UHFFFAOYSA-N 1 0 270.373 0.735 50 0 CCAARO Cc1cc(C[N@@H+]2C[C@H](C(N)=O)[C@H](C(N)=O)C2)ccc1F ZINC000585116762 839605991 /nfs/dbraw/zinc/60/59/91/839605991.db2.gz HQVXAPGZSPIOGF-PHIMTYICSA-N 1 0 279.315 0.153 50 0 CCAARO NC(=O)c1cccnc1NCC[N@@H+]1CCCC[C@H]1CO ZINC000952863034 841571253 /nfs/dbraw/zinc/57/12/53/841571253.db2.gz AOMYBUSRCBPEJX-NSHDSACASA-N 1 0 278.356 0.439 50 0 CCAARO C[C@@H](CCN(C)S(=O)(=O)c1cn[nH]c1)[NH+]1CCCC1 ZINC000952860115 841572265 /nfs/dbraw/zinc/57/22/65/841572265.db2.gz FBXGBTVGIIJSPT-NSHDSACASA-N 1 0 286.401 0.905 50 0 CCAARO CC(C)C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C2CC2)C(=O)C1 ZINC000952877759 841581412 /nfs/dbraw/zinc/58/14/12/841581412.db2.gz VBNCRMMSDAHYLZ-CQSZACIVSA-N 1 0 293.411 0.940 50 0 CCAARO COC(=O)c1cncc(N2CC[C@@H]([NH+](C)C)[C@@H]2C)n1 ZINC000389222562 853989231 /nfs/dbraw/zinc/98/92/31/853989231.db2.gz WXANPABNSPRDFV-GXSJLCMTSA-N 1 0 264.329 0.792 50 0 CCAARO O=C1NC2(CC[NH2+]CC2)C(=O)N1CCCc1ccncc1 ZINC000077284672 854761945 /nfs/dbraw/zinc/76/19/45/854761945.db2.gz ABCWPLPAIDBOMI-UHFFFAOYSA-N 1 0 288.351 0.688 50 0 CCAARO O=C(NCC1CC[NH2+]CC1)C(=O)NC1CCCCC1 ZINC000004893312 230369209 /nfs/dbraw/zinc/36/92/09/230369209.db2.gz JJSCJWGDQZXWOZ-UHFFFAOYSA-N 1 0 267.373 0.551 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)Cc1ccccn1 ZINC000222575692 230398038 /nfs/dbraw/zinc/39/80/38/230398038.db2.gz MVUYOTVNQNJTBH-FAAHXZRKSA-N 1 0 275.352 0.458 50 0 CCAARO CC(C)[N@@H+]1CCC[C@H](CNC(=O)c2ccc(=O)n(C)n2)C1 ZINC000095956802 185042471 /nfs/dbraw/zinc/04/24/71/185042471.db2.gz VOXREUVPPBHNTD-GFCCVEGCSA-N 1 0 292.383 0.631 50 0 CCAARO C[NH+](C)CCNC(=O)[C@H]1CC(=O)N(C(C)(C)C)C1 ZINC000039917975 282104971 /nfs/dbraw/zinc/10/49/71/282104971.db2.gz JOIQBAFHBFHQSQ-JTQLQIEISA-N 1 0 255.362 0.311 50 0 CCAARO CC(C)n1cnc(S(=O)(=O)N2CCCC[C@@H]2C[NH3+])c1 ZINC000095996590 185061321 /nfs/dbraw/zinc/06/13/21/185061321.db2.gz JJESOZCBMVKERO-LLVKDONJSA-N 1 0 286.401 0.966 50 0 CCAARO CC(C)[N@H+](C)CC(=O)Nc1nnc(C2CC2)n1C ZINC000617289737 365594324 /nfs/dbraw/zinc/59/43/24/365594324.db2.gz XQDUDQVDABEKKE-UHFFFAOYSA-N 1 0 251.334 0.971 50 0 CCAARO COC(=O)c1cncc(N2CC[N@@H+]3CCCC[C@@H]3C2)n1 ZINC000094440317 349567790 /nfs/dbraw/zinc/56/77/90/349567790.db2.gz CXKVYGCJYGQRMP-LLVKDONJSA-N 1 0 276.340 0.938 50 0 CCAARO CC[N@@H+]1CCC[C@](C)(C(=O)NCCc2cc(=O)[nH]cn2)C1 ZINC000095353729 349601771 /nfs/dbraw/zinc/60/17/71/349601771.db2.gz ZFIQPKNKCHAWLH-HNNXBMFYSA-N 1 0 292.383 0.551 50 0 CCAARO CCCn1ccnc1-c1cn(C[C@H]2C[NH2+]CCO2)nn1 ZINC000095386494 349606200 /nfs/dbraw/zinc/60/62/00/349606200.db2.gz WIQKSOXHXYADHT-LLVKDONJSA-N 1 0 276.344 0.540 50 0 CCAARO C[NH+]1CCN(CCNC(=O)[C@@H]2C[C@H]2c2ccco2)CC1 ZINC000095385601 349606561 /nfs/dbraw/zinc/60/65/61/349606561.db2.gz OTHOGKVKPQPPNY-CHWSQXEVSA-N 1 0 277.368 0.747 50 0 CCAARO CCOCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 ZINC000095400897 349608142 /nfs/dbraw/zinc/60/81/42/349608142.db2.gz RVBLTJCFOUXUHG-OLZOCXBDSA-N 1 0 290.429 0.264 50 0 CCAARO CCOCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 ZINC000095400899 349608189 /nfs/dbraw/zinc/60/81/89/349608189.db2.gz RVBLTJCFOUXUHG-CHWSQXEVSA-N 1 0 290.429 0.264 50 0 CCAARO COc1cccc(CCC[N@@H+]2C[C@H](O)C[C@@H]2C(N)=O)c1 ZINC000095401501 349608303 /nfs/dbraw/zinc/60/83/03/349608303.db2.gz LRRWUOCCPKTEIU-TZMCWYRMSA-N 1 0 278.352 0.548 50 0 CCAARO CN1CCN(C(=O)c2cc(F)ccc2F)[C@H](C[NH3+])C1 ZINC000095965263 349615781 /nfs/dbraw/zinc/61/57/81/349615781.db2.gz JDPUAEAKGKOGPL-SNVBAGLBSA-N 1 0 269.295 0.680 50 0 CCAARO Cc1nc(C[NH+]2CCC3(C[C@H](O)CO3)CC2)c[nH]1 ZINC000097773074 282150355 /nfs/dbraw/zinc/15/03/55/282150355.db2.gz NLZKMUXFNCGINZ-LBPRGKRZSA-N 1 0 251.330 0.834 50 0 CCAARO CC[C@@H](C)CS(=O)(=O)NCCN1CC[NH+](C)CC1 ZINC000097166139 349630956 /nfs/dbraw/zinc/63/09/56/349630956.db2.gz HBLLNNPCBIHRDM-GFCCVEGCSA-N 1 0 277.434 0.199 50 0 CCAARO C[C@@H](C(=O)NC(C)(CO)CO)[NH+]1CCCCCC1 ZINC000097108756 349629309 /nfs/dbraw/zinc/62/93/09/349629309.db2.gz PRCNRWCJMMZDAV-NSHDSACASA-N 1 0 258.362 0.110 50 0 CCAARO CNC(=O)NC(=O)CC[NH+]1CCC(c2cnn(C)c2)CC1 ZINC000097200450 349633452 /nfs/dbraw/zinc/63/34/52/349633452.db2.gz NGERJVXIQPLYPN-UHFFFAOYSA-N 1 0 293.371 0.445 50 0 CCAARO CCc1nn(C)c(CC)c1S(=O)(=O)N(C)CCC[NH3+] ZINC000097234958 349635663 /nfs/dbraw/zinc/63/56/63/349635663.db2.gz GGUYWWUIBHLXOU-UHFFFAOYSA-N 1 0 288.417 0.514 50 0 CCAARO Cn1cnnc1CCC(=O)NCc1ccc(C[NH3+])cc1 ZINC000097259333 349637115 /nfs/dbraw/zinc/63/71/15/349637115.db2.gz NVTNOZLBTLBYKO-UHFFFAOYSA-N 1 0 273.340 0.523 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1cc(C(N)=O)cs1 ZINC000125608782 187192588 /nfs/dbraw/zinc/19/25/88/187192588.db2.gz KFTYKANJGDMHPL-ZETCQYMHSA-N 1 0 253.327 0.281 50 0 CCAARO COCC(=O)N1C[C@@H](C[NH+](C)C)C2(C1)CCOCC2 ZINC000097942790 349650372 /nfs/dbraw/zinc/65/03/72/349650372.db2.gz GXRHUOIAZDXZKF-GFCCVEGCSA-N 1 0 270.373 0.450 50 0 CCAARO Cn1nccc1CCC(=O)NC[C@H]1CCC[NH2+]C1 ZINC000097570850 349643776 /nfs/dbraw/zinc/64/37/76/349643776.db2.gz NJZTVQNOWYRZQK-NSHDSACASA-N 1 0 250.346 0.469 50 0 CCAARO C[C@@H]1C[N@H+](C)C[C@H]1NS(=O)(=O)c1ccc2c(c1)COC2 ZINC000107142668 349736203 /nfs/dbraw/zinc/73/62/03/349736203.db2.gz LBJVZMBXQFKYIF-QMTHXVAHSA-N 1 0 296.392 0.945 50 0 CCAARO C[NH2+]CCCNC(=O)c1ccccc1-n1cnnc1 ZINC000097813640 185670924 /nfs/dbraw/zinc/67/09/24/185670924.db2.gz OPKWHEQHTHBHQR-UHFFFAOYSA-N 1 0 259.313 0.607 50 0 CCAARO CNS(=O)(=O)CCC[NH2+][C@@H]1CC(C)(C)OC1(C)C ZINC000119830507 349955738 /nfs/dbraw/zinc/95/57/38/349955738.db2.gz UBXVDWPBCRPSNR-SNVBAGLBSA-N 1 0 278.418 0.861 50 0 CCAARO O=C(Cc1noc([C@H]2C[NH2+]CCO2)n1)Nc1ccccc1 ZINC000261722042 137017267 /nfs/dbraw/zinc/01/72/67/137017267.db2.gz KVBFUZHTTGQNDO-LLVKDONJSA-N 1 0 288.307 0.912 50 0 CCAARO CC(C)C(=O)N1CCC(C(N)=O)([NH+]2CCCCC2)CC1 ZINC000001425603 347955375 /nfs/dbraw/zinc/95/53/75/347955375.db2.gz IXLCEKMVOKGSML-UHFFFAOYSA-N 1 0 281.400 0.975 50 0 CCAARO NC(=[NH2+])SCCON1C(=O)c2ccccc2C1=O ZINC000001668139 347959900 /nfs/dbraw/zinc/95/99/00/347959900.db2.gz LXILGPUQMIYFQI-UHFFFAOYSA-N 1 0 265.294 0.841 50 0 in-vitro CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1cccc2nsnc21 ZINC000013686925 348029056 /nfs/dbraw/zinc/02/90/56/348029056.db2.gz PXYCHGQRTKGPQV-UHFFFAOYSA-N 1 0 293.352 0.308 50 0 CCAARO C[NH+](C)CCNC(=O)[C@H]1CCCN(c2ncccn2)C1 ZINC000009531275 348013716 /nfs/dbraw/zinc/01/37/16/348013716.db2.gz JKQCMYDLXXLRBG-LBPRGKRZSA-N 1 0 277.372 0.371 50 0 CCAARO Cn1cc(S(=O)(=O)NCC2([NH+](C)C)CCCC2)cn1 ZINC000019716031 348067384 /nfs/dbraw/zinc/06/73/84/348067384.db2.gz PDDXVZLLRRBXDP-UHFFFAOYSA-N 1 0 286.401 0.573 50 0 CCAARO C[C@@H](CCn1cccn1)NC(=O)[C@@H]1C[N@H+](C)CC[C@H]1O ZINC000019841966 348071573 /nfs/dbraw/zinc/07/15/73/348071573.db2.gz NNAWZUUCYWWRDY-YNEHKIRRSA-N 1 0 280.372 0.091 50 0 CCAARO Cn1cc(CCC(=O)N2CC[N@@H+]3CCC[C@@H]3C2)cn1 ZINC000028246714 348105752 /nfs/dbraw/zinc/10/57/52/348105752.db2.gz UXKSTYFLSXQQER-CYBMUJFWSA-N 1 0 262.357 0.659 50 0 CCAARO O=C(C[NH2+]CCO)Nc1cccc(Br)c1 ZINC000035101807 348155720 /nfs/dbraw/zinc/15/57/20/348155720.db2.gz ZWCIVPODIGUKLF-UHFFFAOYSA-N 1 0 273.130 0.970 50 0 CCAARO Cc1ccc(OC[C@@H](O)C[NH2+][C@H]2CCS(=O)(=O)C2)cc1 ZINC000032182920 348131454 /nfs/dbraw/zinc/13/14/54/348131454.db2.gz GXVWOICYUVXLAR-STQMWFEESA-N 1 0 299.392 0.511 50 0 CCAARO O=C(Nc1cnc2ccccc2c1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037020301 348180391 /nfs/dbraw/zinc/18/03/91/348180391.db2.gz FXNHCKBVRCEUPV-YPMHNXCESA-N 1 0 257.293 0.896 50 0 CCAARO Cc1ccc(OCCN(C)C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000037802340 348206617 /nfs/dbraw/zinc/20/66/17/348206617.db2.gz VZPFKAXKHIMUKK-OCCSQVGLSA-N 1 0 278.352 0.555 50 0 CCAARO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000037818769 348210052 /nfs/dbraw/zinc/21/00/52/348210052.db2.gz IFOLYWLOEJABIY-MELADBBJSA-N 1 0 294.326 0.448 50 0 CCAARO Cc1nc2ccccc2n1CCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000040828724 348244600 /nfs/dbraw/zinc/24/46/00/348244600.db2.gz VTOMPDDKERYYJC-DGCLKSJQSA-N 1 0 288.351 0.184 50 0 CCAARO CC[NH+]1CCN(CCNC(=O)c2cnc(C)cn2)CC1 ZINC000042590416 348286568 /nfs/dbraw/zinc/28/65/68/348286568.db2.gz BIIVWIUZQGONJL-UHFFFAOYSA-N 1 0 277.372 0.152 50 0 CCAARO O=C(NCc1ccccn1)c1[nH]nc2c1C[NH2+]CC2 ZINC000042784041 348294722 /nfs/dbraw/zinc/29/47/22/348294722.db2.gz GUTGOAXGSCPCSJ-UHFFFAOYSA-N 1 0 257.297 0.380 50 0 CCAARO Cn1ccnc1SCC(=O)N1CCC[NH2+]CC1 ZINC000043402856 348308091 /nfs/dbraw/zinc/30/80/91/348308091.db2.gz SUASBRQJPHYMHW-UHFFFAOYSA-N 1 0 254.359 0.334 50 0 CCAARO COc1ccccc1N1CCN(C(=O)[C@H](C)C[NH3+])CC1 ZINC000044799048 348326281 /nfs/dbraw/zinc/32/62/81/348326281.db2.gz XGWCRPCWMZSCRJ-GFCCVEGCSA-N 1 0 277.368 0.939 50 0 CCAARO COc1cc(C)c(S(=O)(=O)N[C@@H]2CC[NH2+]C2)c(C)c1 ZINC000052093656 348504226 /nfs/dbraw/zinc/50/42/26/348504226.db2.gz RGSNSAROJCAFEO-LLVKDONJSA-N 1 0 284.381 0.952 50 0 CCAARO C[NH+](C)CCNC(=O)Cn1cnc2cc(N)ccc21 ZINC000061720368 348658377 /nfs/dbraw/zinc/65/83/77/348658377.db2.gz SQSRGIBFNGNIEW-UHFFFAOYSA-N 1 0 261.329 0.296 50 0 CCAARO Cc1cc2n(n1)C[C@@H](C[NH2+]Cc1nncn1C)CN2 ZINC000058313619 348625218 /nfs/dbraw/zinc/62/52/18/348625218.db2.gz CBWQUPFIZBJKHG-JTQLQIEISA-N 1 0 261.333 0.152 50 0 CCAARO COc1c(CN[C@H](C(=O)N(C)C)C(C)C)c(C)nn1C ZINC000058406107 348626935 /nfs/dbraw/zinc/62/69/35/348626935.db2.gz RSOBEFHUJUYHGW-LBPRGKRZSA-N 1 0 282.388 0.940 50 0 CCAARO Cc1nonc1OCC[NH2+][C@@H](C)C(=O)Nc1nccs1 ZINC000065468611 348718804 /nfs/dbraw/zinc/71/88/04/348718804.db2.gz MQJXAMIGVLGKKC-ZETCQYMHSA-N 1 0 297.340 0.830 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)[C@H]1CCC(=O)NC1)c1ccsc1 ZINC000065588530 348723016 /nfs/dbraw/zinc/72/30/16/348723016.db2.gz UYODMXBSKLTCBI-CMPLNLGQSA-N 1 0 295.408 0.993 50 0 CCAARO O=C(CC[NH+]1CCCCCCC1)NCCOCCO ZINC000063846540 348694884 /nfs/dbraw/zinc/69/48/84/348694884.db2.gz ZZGIKPPMNYBVKI-UHFFFAOYSA-N 1 0 272.389 0.768 50 0 CCAARO CCC(=O)N1CCC[C@@H]1C(=O)N1CCC[N@H+](C)CC1 ZINC000064552605 348702721 /nfs/dbraw/zinc/70/27/21/348702721.db2.gz KWZLWCWKLZECLZ-GFCCVEGCSA-N 1 0 267.373 0.552 50 0 CCAARO Nc1nc(N2CCCC2)cc(N2CC[N@@H+]3CCC[C@@H]3C2)n1 ZINC000065381246 348711944 /nfs/dbraw/zinc/71/19/44/348711944.db2.gz FSFNMZCVIACDTB-GFCCVEGCSA-N 1 0 288.399 0.943 50 0 CCAARO O=C(Cc1ccccc1)[C@@H]1CCC[N@@H+](C(CO)CO)C1 ZINC000065376189 348711964 /nfs/dbraw/zinc/71/19/64/348711964.db2.gz OSHLYQVPZYOAIY-CQSZACIVSA-N 1 0 277.364 0.863 50 0 CCAARO CC1CC[NH+](C[C@H](O)CNC(=O)NCC(F)(F)F)CC1 ZINC000067408820 348773045 /nfs/dbraw/zinc/77/30/45/348773045.db2.gz SMYIFVXSWCWXLQ-SNVBAGLBSA-N 1 0 297.321 0.941 50 0 CCAARO CN(C)Cc1nc(C(=O)NC[C@@H]2CC[N@H+](C)C2)cs1 ZINC000067677277 348781417 /nfs/dbraw/zinc/78/14/17/348781417.db2.gz OYFRAJFIFXHCEL-JTQLQIEISA-N 1 0 282.413 0.886 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](NC(=O)c2cnc3c(O)cccn3c2=O)C1 ZINC000067740995 348783357 /nfs/dbraw/zinc/78/33/57/348783357.db2.gz KRBPWZNYQPSANM-RKDXNWHRSA-N 1 0 288.307 0.010 50 0 CCAARO C[C@H]1CN(Cc2cccc(OCC(N)=O)c2)CC[N@@H+]1C ZINC000067757257 348783978 /nfs/dbraw/zinc/78/39/78/348783978.db2.gz FQKZTEWERRIEEB-LBPRGKRZSA-N 1 0 277.368 0.687 50 0 CCAARO Cc1cnc(CNc2nc(N)nc3c2CC[NH2+]C3)cn1 ZINC000067817826 348785830 /nfs/dbraw/zinc/78/58/30/348785830.db2.gz YCFKOKVVDLWYJF-UHFFFAOYSA-N 1 0 271.328 0.415 50 0 CCAARO CN1C[C@@H]([NH3+])C[C@H]1C(=O)NCCc1cnc2ccccn12 ZINC000067894106 348789129 /nfs/dbraw/zinc/78/91/29/348789129.db2.gz JOZRHUUPDJBBBA-AAEUAGOBSA-N 1 0 287.367 0.024 50 0 CCAARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]C[C@H](O)CN2CCOCC2)c1 ZINC000069459548 348846425 /nfs/dbraw/zinc/84/64/25/348846425.db2.gz VOPQICIVIIFJFC-KFWWJZLASA-N 1 0 296.415 0.424 50 0 CCAARO CC(C)(C)[C@@H](O)C[NH+]1CCN([C@@H]2CCOC2=O)CC1 ZINC000069629943 348855645 /nfs/dbraw/zinc/85/56/45/348855645.db2.gz IPALHIWSELUFHC-NEPJUHHUSA-N 1 0 270.373 0.327 50 0 CCAARO c1cnn(CC[NH2+]Cc2cnc(N3CCOCC3)nc2)c1 ZINC000071819661 348911883 /nfs/dbraw/zinc/91/18/83/348911883.db2.gz HQSCXHXQKWPPPK-UHFFFAOYSA-N 1 0 288.355 0.300 50 0 CCAARO C[NH+]1CCN(c2cnn(CC[C@H]3CCOC3)c(=O)c2)CC1 ZINC000072143109 348916333 /nfs/dbraw/zinc/91/63/33/348916333.db2.gz HOFFOEDGWAPODN-ZDUSSCGKSA-N 1 0 292.383 0.422 50 0 CCAARO C[C@@H]1C[C@H](C)CN(C(=O)C[NH2+]CCn2cccn2)C1 ZINC000072267816 348917506 /nfs/dbraw/zinc/91/75/06/348917506.db2.gz WLKWFAOQCWVCCB-BETUJISGSA-N 1 0 264.373 0.977 50 0 CCAARO CN(Cc1ccco1)C(=O)C[NH2+]CCn1cccn1 ZINC000072267795 348918079 /nfs/dbraw/zinc/91/80/79/348918079.db2.gz ZIVPZPMTHIVEEZ-UHFFFAOYSA-N 1 0 262.313 0.724 50 0 CCAARO c1cc([C@H]2CCC[N@@H+](CCN3CCOCC3)C2)n[nH]1 ZINC000072277643 348919413 /nfs/dbraw/zinc/91/94/13/348919413.db2.gz FSCNYMRZYIATNI-ZDUSSCGKSA-N 1 0 264.373 0.921 50 0 CCAARO c1cnn(CC[NH2+]C[C@@H]2CCCN2c2cccnn2)c1 ZINC000072276773 348919436 /nfs/dbraw/zinc/91/94/36/348919436.db2.gz WAIUWYLGFGVFHW-ZDUSSCGKSA-N 1 0 272.356 0.932 50 0 CCAARO C[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1ccncc1 ZINC000072300582 348920054 /nfs/dbraw/zinc/92/00/54/348920054.db2.gz CEHPJQAZQFWYHK-YPMHNXCESA-N 1 0 283.397 0.841 50 0 CCAARO O[C@@H]1COCC[N@H+](Cc2cccc(N3CCOCC3)c2)C1 ZINC000077472480 349111322 /nfs/dbraw/zinc/11/13/22/349111322.db2.gz QNLHINNWNNEPJZ-INIZCTEOSA-N 1 0 292.379 0.716 50 0 CCAARO COC(=O)C1(C(=O)N2CCC[C@@H](CC[NH3+])C2)CC1 ZINC000071419241 290876647 /nfs/dbraw/zinc/87/66/47/290876647.db2.gz WOPQAMSNZQELMO-JTQLQIEISA-N 1 0 254.330 0.527 50 0 CCAARO C[N@@H+]1CCC[C@@H](CNC(=O)NC[C@@H]2CCCO2)C1 ZINC000078797233 349153316 /nfs/dbraw/zinc/15/33/16/349153316.db2.gz KXXIMSJKARLUEM-RYUDHWBXSA-N 1 0 255.362 0.806 50 0 CCAARO CC(=O)NC(C)(C)C(=O)N1C[C@H](C)[C@H]([NH+](C)C)C1 ZINC000078894850 349158823 /nfs/dbraw/zinc/15/88/23/349158823.db2.gz WKYPNYYQRMSIHS-GXSJLCMTSA-N 1 0 255.362 0.310 50 0 CCAARO C[C@@H]1C[C@H](NS(N)(=O)=O)CC[N@@H+]1Cc1ccccc1 ZINC000080275871 349206332 /nfs/dbraw/zinc/20/63/32/349206332.db2.gz UDNYGHPUBAXJLE-DGCLKSJQSA-N 1 0 283.397 0.833 50 0 CCAARO [NH3+][C@@H]1CCN(c2ncccc2C(=O)N2CCCC2)C[C@H]1O ZINC000082160875 349292060 /nfs/dbraw/zinc/29/20/60/349292060.db2.gz DQMGXXCTQXTFSV-CHWSQXEVSA-N 1 0 290.367 0.216 50 0 CCAARO Cn1cc(N2CC[C@@H](SCC[NH+](C)C)C2=O)cn1 ZINC000089755833 349405952 /nfs/dbraw/zinc/40/59/52/349405952.db2.gz SRZXYZCXJGYPOW-LLVKDONJSA-N 1 0 268.386 0.820 50 0 CCAARO COCC(=O)Nc1ccnc(OCC[NH+](C)C)c1 ZINC000089314362 349382000 /nfs/dbraw/zinc/38/20/00/349382000.db2.gz IUZBVKDZMCYWKK-UHFFFAOYSA-N 1 0 253.302 0.607 50 0 CCAARO O=C(CCn1cncn1)N1CC[C@@H](C[NH+]2CCCC2)C1 ZINC000127295904 350165344 /nfs/dbraw/zinc/16/53/44/350165344.db2.gz UHEAVFASOBPMNT-ZDUSSCGKSA-N 1 0 277.372 0.613 50 0 CCAARO NC(=O)[C@@H]1CCC[N@H+](CCNc2nnc(C3CC3)o2)C1 ZINC000091364715 180142174 /nfs/dbraw/zinc/14/21/74/180142174.db2.gz PSZQECSCVVVEEV-SNVBAGLBSA-N 1 0 279.344 0.556 50 0 CCAARO O=C(CCO)N1C[C@H]2CC[C@H](C[N@H+]2Cc2ccccn2)C1 ZINC000091620127 180209012 /nfs/dbraw/zinc/20/90/12/180209012.db2.gz RIZBXCKLHZRYCC-UKRRQHHQSA-N 1 0 289.379 0.887 50 0 CCAARO Cc1ccc(C)c2c(=O)cc(C[NH2+]CC(N)=O)[nH]c12 ZINC000091625497 180209670 /nfs/dbraw/zinc/20/96/70/180209670.db2.gz KMQQPGOVMZLGLR-UHFFFAOYSA-N 1 0 259.309 0.720 50 0 CCAARO CCNc1ncc(C(=O)N2CC[C@H]([NH+](C)C)C2)cn1 ZINC000091649960 180216024 /nfs/dbraw/zinc/21/60/24/180216024.db2.gz DPXPVSILLZKFIQ-NSHDSACASA-N 1 0 263.345 0.685 50 0 CCAARO O=C(C1CC[NH+](Cc2ccco2)CC1)N1C[C@@H](O)CO1 ZINC000091769830 180249210 /nfs/dbraw/zinc/24/92/10/180249210.db2.gz RJDDPYJMVONDOD-GFCCVEGCSA-N 1 0 280.324 0.626 50 0 CCAARO CCOCC(=O)N1C[C@H](CO)C[C@H](C[NH+]2CCCC2)C1 ZINC000091782092 180253987 /nfs/dbraw/zinc/25/39/87/180253987.db2.gz PDWGQBHYVKUCOU-ZIAGYGMSSA-N 1 0 284.400 0.576 50 0 CCAARO Cn1ccnc1C1CC[NH+](CCN2CCOCC2)CC1 ZINC000091745549 180243632 /nfs/dbraw/zinc/24/36/32/180243632.db2.gz WQEYLONOCWIZQQ-UHFFFAOYSA-N 1 0 278.400 0.932 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)CCn2ccccc2=O)C1 ZINC000151011730 350489525 /nfs/dbraw/zinc/48/95/25/350489525.db2.gz FCKVWOYNOZNSPZ-GFCCVEGCSA-N 1 0 263.341 0.449 50 0 CCAARO CC(C)Oc1ccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000151017869 350489642 /nfs/dbraw/zinc/48/96/42/350489642.db2.gz RFAFSWUTKCABFA-OCCSQVGLSA-N 1 0 278.352 0.813 50 0 CCAARO C[C@H](C1CC1)n1nccc1NC(=O)[C@H]1C[NH2+]CCO1 ZINC000150718870 350481386 /nfs/dbraw/zinc/48/13/86/350481386.db2.gz YEWASZMPEDSQRB-MWLCHTKSSA-N 1 0 264.329 0.781 50 0 CCAARO C[C@H]1CN(C(=O)c2ccc(CNC(N)=O)cc2)C[C@H](C)[NH2+]1 ZINC000153300153 350557052 /nfs/dbraw/zinc/55/70/52/350557052.db2.gz WKHNJVCWOGHBFU-QWRGUYRKSA-N 1 0 290.367 0.677 50 0 CCAARO C[C@@H]1CN(C(=O)CCn2ccccc2=O)C[C@@H](C)[NH2+]1 ZINC000154188438 350578586 /nfs/dbraw/zinc/57/85/86/350578586.db2.gz XRJZHZPTQSKQTF-VXGBXAGGSA-N 1 0 263.341 0.447 50 0 CCAARO CC(=O)N1CSC[C@H]1C(=O)N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000154226207 350579427 /nfs/dbraw/zinc/57/94/27/350579427.db2.gz OHMNGQXFDHOEOH-NGZCFLSTSA-N 1 0 271.386 0.117 50 0 CCAARO CN1CCN(C(=O)Cc2cc(F)ccc2F)[C@@H](C[NH3+])C1 ZINC000162396218 350742514 /nfs/dbraw/zinc/74/25/14/350742514.db2.gz QXBCSACHRPLXDE-LBPRGKRZSA-N 1 0 283.322 0.609 50 0 CCAARO Cc1cc(N2CCN(C(=O)[C@@H]([NH3+])C(C)C)CC2)nc(C)n1 ZINC000166736269 350801121 /nfs/dbraw/zinc/80/11/21/350801121.db2.gz GZUYMPLYQXEODP-AWEZNQCLSA-N 1 0 291.399 0.725 50 0 CCAARO CON(C)C(=O)CC[NH+]1CCN(c2ncccn2)CC1 ZINC000170616819 350848628 /nfs/dbraw/zinc/84/86/28/350848628.db2.gz XYGVEJBVNVGLAN-UHFFFAOYSA-N 1 0 279.344 0.009 50 0 CCAARO CCN(CCC[NH+](C)C)S(=O)(=O)N1CCC[C@@H]1C ZINC000170619202 350849386 /nfs/dbraw/zinc/84/93/86/350849386.db2.gz WMQGPOQAKCGSRB-LBPRGKRZSA-N 1 0 277.434 0.989 50 0 CCAARO CNC(=O)c1cncc(/C=C/C(=O)N2CC[NH2+][C@H](C)C2)c1 ZINC000188429472 351595765 /nfs/dbraw/zinc/59/57/65/351595765.db2.gz TXUYXNRUNUYMKM-PGLGOXFNSA-N 1 0 288.351 0.275 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccncc2)CC[N@@H+]1CC(C)(C)O ZINC000188643628 351613406 /nfs/dbraw/zinc/61/34/06/351613406.db2.gz ARBSCKGAWSZLAQ-GFCCVEGCSA-N 1 0 277.368 0.999 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1cccc2c1OCC(=O)N2 ZINC000125751903 290936129 /nfs/dbraw/zinc/93/61/29/290936129.db2.gz BPUCWXNXFDIQLP-VIFPVBQESA-N 1 0 275.308 0.451 50 0 CCAARO CCCC[C@H]([NH3+])C(=O)N1CCOC2(CCOCC2)C1 ZINC000195554436 351919193 /nfs/dbraw/zinc/91/91/93/351919193.db2.gz RJOOQMVIKHYEGW-LBPRGKRZSA-N 1 0 270.373 0.912 50 0 CCAARO COCCN1[C@@H](C)CN(C(=O)[C@@H]([NH3+])C(C)C)C[C@@H]1C ZINC000195554731 351919263 /nfs/dbraw/zinc/91/92/63/351919263.db2.gz VMPRSIJZSYHPPF-AVGNSLFASA-N 1 0 271.405 0.537 50 0 CCAARO CC(C)C(=O)N1CCN(c2cn[nH+]c(N(C)C)c2)CC1 ZINC000206723481 351925778 /nfs/dbraw/zinc/92/57/78/351925778.db2.gz ZGTPJLDRHZPFSB-UHFFFAOYSA-N 1 0 277.372 0.847 50 0 CCAARO COc1ccc(CN2CCO[C@@H](CC[NH3+])C2)cc1O ZINC000215296868 351934516 /nfs/dbraw/zinc/93/45/16/351934516.db2.gz VIUXJIGZOXPWSV-LBPRGKRZSA-N 1 0 266.341 0.950 50 0 CCAARO NC(=O)CC[NH+]1CCN(Cc2ccc(Cl)o2)CC1 ZINC000215143594 351934909 /nfs/dbraw/zinc/93/49/09/351934909.db2.gz IOYCQVPBQQLDIV-UHFFFAOYSA-N 1 0 271.748 0.926 50 0 CCAARO Cc1cc(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)cc(C)n1 ZINC000215461379 351935626 /nfs/dbraw/zinc/93/56/26/351935626.db2.gz LSBGORGHSDJGJD-HNNXBMFYSA-N 1 0 277.368 0.837 50 0 CCAARO C[NH+](C)C[C@]1(CO)CCCN(Cc2c[nH]cn2)C1 ZINC000215747403 351937921 /nfs/dbraw/zinc/93/79/21/351937921.db2.gz HBYMINALDZBZJO-CYBMUJFWSA-N 1 0 252.362 0.546 50 0 CCAARO C[N@@H+]1CCN2CCN(C(=O)c3ccc(F)c(O)c3)C[C@@H]2C1 ZINC000219381243 351967464 /nfs/dbraw/zinc/96/74/64/351967464.db2.gz CIIDUCQPYSILKJ-LBPRGKRZSA-N 1 0 293.342 0.603 50 0 CCAARO [NH3+][C@H]1[C@H]2CCO[C@H]2[C@@H]1NC(=O)Cc1noc2ccccc12 ZINC000220282887 351972546 /nfs/dbraw/zinc/97/25/46/351972546.db2.gz NJYWNBRRNLBBSI-KYQLBWAOSA-N 1 0 287.319 0.601 50 0 CCAARO O=C(Cn1nc2ccccc2n1)N1CC[NH+](CC2CC2)CC1 ZINC000220733268 351974555 /nfs/dbraw/zinc/97/45/55/351974555.db2.gz VUTBVDJRAIOGTK-UHFFFAOYSA-N 1 0 299.378 0.986 50 0 CCAARO Cc1nnc(CN(C)C(=O)CC[N@@H+]2C[C@@H](C)O[C@@H](C)C2)o1 ZINC000221378833 351978216 /nfs/dbraw/zinc/97/82/16/351978216.db2.gz JNAAKAGTLSTKIO-PHIMTYICSA-N 1 0 296.371 0.836 50 0 CCAARO CN1CCN(C)[C@@H](CNc2ncc(Cl)cn2)C1 ZINC000224410803 351998262 /nfs/dbraw/zinc/99/82/62/351998262.db2.gz AMDVDAFJSSWAJS-JTQLQIEISA-N 1 0 255.753 0.788 50 0 CCAARO CN1CCN(Cc2cc(C[NH+](C)C)cs2)C[C@H]1CO ZINC000225325823 352002682 /nfs/dbraw/zinc/00/26/82/352002682.db2.gz XYZCEBCKQHJCMX-ZDUSSCGKSA-N 1 0 283.441 0.918 50 0 CCAARO C[C@H]1C(=O)NCCN1C(=O)NC[C@H]1[N@H+](C)CCCC1(C)C ZINC000336482083 213353843 /nfs/dbraw/zinc/35/38/43/213353843.db2.gz NSUCAXNJVKTWOH-NWDGAFQWSA-N 1 0 296.415 0.637 50 0 CCAARO CC(=O)N1CCN([C@@H]2CN(Cc3ncc[nH]3)C[C@@H]2C)CC1 ZINC000229922225 352097627 /nfs/dbraw/zinc/09/76/27/352097627.db2.gz QMLLFNKYOWHQSG-GXTWGEPZSA-N 1 0 291.399 0.394 50 0 CCAARO Cn1cc([C@@H]2CN(C(=O)[C@@H]3CCC[C@@H]3[NH3+])CCO2)cn1 ZINC000237708207 352279994 /nfs/dbraw/zinc/27/99/94/352279994.db2.gz CGJGMTLYQSODKN-AGIUHOORSA-N 1 0 278.356 0.447 50 0 CCAARO Cc1nc(C[C@H]2CCCN(C(=O)[C@H]3CCC[NH2+]3)C2)no1 ZINC000237774263 352283085 /nfs/dbraw/zinc/28/30/85/352283085.db2.gz SCAZWSNMSFBAEA-VXGBXAGGSA-N 1 0 278.356 0.911 50 0 CCAARO O=C(NCCCc1nnc2ccccn21)[C@H]1CCC[NH2+]1 ZINC000238070726 352296764 /nfs/dbraw/zinc/29/67/64/352296764.db2.gz BMJMCUUEKGGOFW-LLVKDONJSA-N 1 0 273.340 0.530 50 0 CCAARO CCn1nccc1CCN1CCO[C@H](c2nnc(C)[nH]2)C1 ZINC000241231269 352304868 /nfs/dbraw/zinc/30/48/68/352304868.db2.gz KTLMELADQHXZSC-ZDUSSCGKSA-N 1 0 290.371 0.946 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@H](CO)C1)c1cscn1 ZINC000243893346 352308698 /nfs/dbraw/zinc/30/86/98/352308698.db2.gz AQCGGGKJSYNLFN-JTQLQIEISA-N 1 0 269.370 0.577 50 0 CCAARO CN(C)S(=O)(=O)CCCN(C)Cc1cnccn1 ZINC000244601867 352309528 /nfs/dbraw/zinc/30/95/28/352309528.db2.gz DTDRQWLHZGIEFK-UHFFFAOYSA-N 1 0 272.374 0.190 50 0 CCAARO C[NH2+]CCNC(=O)c1cc(CC(C)C)nc(C)n1 ZINC000244773786 352312861 /nfs/dbraw/zinc/31/28/61/352312861.db2.gz PGMITQWYORIBGY-UHFFFAOYSA-N 1 0 250.346 0.933 50 0 CCAARO Cc1c(CNc2cc([C@H]3C[C@@H]([NH3+])C3)nc(N)n2)cnn1C ZINC000244874846 352314336 /nfs/dbraw/zinc/31/43/36/352314336.db2.gz XIFMBHKKYSNPQJ-JGZJWPJOSA-N 1 0 287.371 0.918 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(Cc2noc(C3CC3)n2)C[C@H]1C ZINC000247171319 352403032 /nfs/dbraw/zinc/40/30/32/352403032.db2.gz MWVMUCNTFUOCKS-MNOVXSKESA-N 1 0 280.372 0.834 50 0 CCAARO CNc1ncccc1C(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000252507757 352518391 /nfs/dbraw/zinc/51/83/91/352518391.db2.gz WTNLROAZZAFBNH-STQMWFEESA-N 1 0 290.367 0.716 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000252584766 352520097 /nfs/dbraw/zinc/52/00/97/352520097.db2.gz CSKPBUXECMEBGB-ROHXPCBUSA-N 1 0 256.346 0.293 50 0 CCAARO COCC(=O)N[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1CO ZINC000253404891 352532868 /nfs/dbraw/zinc/53/28/68/352532868.db2.gz IABPFHXHWKNWGP-UONOGXRCSA-N 1 0 278.352 0.242 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1C(=O)N[C@H]1CCc2nccn2C1 ZINC000257365448 352553777 /nfs/dbraw/zinc/55/37/77/352553777.db2.gz VBCQVRBZLKUBHQ-NWDGAFQWSA-N 1 0 262.357 0.798 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)[C@H]1CCOC1 ZINC000257366263 352554103 /nfs/dbraw/zinc/55/41/03/352554103.db2.gz PVHXSOOOFVCDAT-UPJWGTAASA-N 1 0 288.413 0.664 50 0 CCAARO Nc1cc[nH+]cc1C(=O)N1CCN(C2CC2)C(=O)C1 ZINC000262022851 352570216 /nfs/dbraw/zinc/57/02/16/352570216.db2.gz RRGQTSYXIPZGII-UHFFFAOYSA-N 1 0 260.297 0.111 50 0 CCAARO C[C@@H]1[C@@H](Cc2ccccc2)CCN1C(=O)CNC(=O)C[NH3+] ZINC000274451154 353130418 /nfs/dbraw/zinc/13/04/18/353130418.db2.gz SHVOHWRIPFCTLA-TZMCWYRMSA-N 1 0 289.379 0.541 50 0 CCAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)[C@@H]1COC(=O)N1 ZINC000283097597 353480499 /nfs/dbraw/zinc/48/04/99/353480499.db2.gz WTSVWWSZAGLZJL-STQMWFEESA-N 1 0 289.335 0.486 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)N2CCC[C@H](Cn3cncn3)C2)C1 ZINC000299740099 354042422 /nfs/dbraw/zinc/04/24/22/354042422.db2.gz VQOHVSJYNIFELU-RWMBFGLXSA-N 1 0 277.372 0.644 50 0 CCAARO O=C(NCCOc1cccc(Cl)c1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299747471 354044375 /nfs/dbraw/zinc/04/43/75/354044375.db2.gz DCOACMXEFFBNER-PWSUYJOCSA-N 1 0 284.743 0.558 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)[C@@H]2CCCC[NH2+]2)CC1=O ZINC000299750932 354045475 /nfs/dbraw/zinc/04/54/75/354045475.db2.gz OUWYHQLMTXDLBD-RHYQMDGZSA-N 1 0 265.357 0.254 50 0 CCAARO C[C@@H]1C[C@H]1N1C[C@H](NC(=O)C2([NH3+])CCCC2)CC1=O ZINC000299749761 354045700 /nfs/dbraw/zinc/04/57/00/354045700.db2.gz LKYUPSULAPUYCY-GMTAPVOTSA-N 1 0 265.357 0.383 50 0 CCAARO O=C(Cc1cnc[nH]c1=O)NCC1(C[NH+]2CCCC2)CC1 ZINC000299755043 354047890 /nfs/dbraw/zinc/04/78/90/354047890.db2.gz BYUDTRYBJAPRDW-UHFFFAOYSA-N 1 0 290.367 0.717 50 0 CCAARO COCCC[N@@H+]1CC[C@H](CNC(=O)c2cncnc2C)C1 ZINC000299759783 354048678 /nfs/dbraw/zinc/04/86/78/354048678.db2.gz PFGOHNOFOHUVIU-CYBMUJFWSA-N 1 0 292.383 0.873 50 0 CCAARO O=C(Nc1cc(F)c(F)cc1F)N[C@@H]1C[NH2+]CC[C@H]1O ZINC000299779571 354050547 /nfs/dbraw/zinc/05/05/47/354050547.db2.gz HZZOHQSXLXCWOA-GHMZBOCLSA-N 1 0 289.257 0.948 50 0 CCAARO [NH3+]CCCOc1ccc(C(=O)N2CC(O)C2)cc1Cl ZINC000299775908 354050566 /nfs/dbraw/zinc/05/05/66/354050566.db2.gz LHHCBMCCMHTJBA-UHFFFAOYSA-N 1 0 284.743 0.884 50 0 CCAARO O=C(NCC1=CC[NH2+]CC1)[C@H]1COc2ccccc2O1 ZINC000169287957 188655798 /nfs/dbraw/zinc/65/57/98/188655798.db2.gz BZTYSKMDFAIQJA-CQSZACIVSA-N 1 0 274.320 0.862 50 0 CCAARO O[C@@H]1C[NH2+]C[C@H]1Oc1cnn(Cc2ccccc2)c1 ZINC000399456026 357783155 /nfs/dbraw/zinc/78/31/55/357783155.db2.gz AKIZLZCBDWSEIB-ZIAGYGMSSA-N 1 0 259.309 0.643 50 0 CCAARO O=C(C1CCC1)N1C[C@@H](CO)C2(C1)CC[NH2+]CC2 ZINC000409419509 358110858 /nfs/dbraw/zinc/11/08/58/358110858.db2.gz IGJLEBFGUJIWIN-LBPRGKRZSA-N 1 0 252.358 0.607 50 0 CCAARO NC(=O)[C@H]([NH2+][C@@H]1CCc2ncnn2C1)c1ccccc1 ZINC000075603428 283343478 /nfs/dbraw/zinc/34/34/78/283343478.db2.gz SOEVOJQRAVUPHT-DGCLKSJQSA-N 1 0 271.324 0.409 50 0 CCAARO CCOC(=O)N1CC[C@H]([NH2+]CCc2nc(N)cc(=O)[nH]2)C1 ZINC000584887538 359227071 /nfs/dbraw/zinc/22/70/71/359227071.db2.gz FTPCFIXZGKJBGJ-VIFPVBQESA-N 1 0 295.343 0.127 50 0 CCAARO C[N@@H+]1Cc2ccccc2C[C@H]1CNC(=O)c1cncc(=O)[nH]1 ZINC000584889054 359229525 /nfs/dbraw/zinc/22/95/25/359229525.db2.gz OMTDKMZOFILGPQ-ZDUSSCGKSA-N 1 0 298.346 0.556 50 0 CCAARO O=C(N1CCOCC1)N1CCC([NH2+][C@H]2CCSC2)CC1 ZINC000584902645 359243040 /nfs/dbraw/zinc/24/30/40/359243040.db2.gz SVQBADHZKXIOSN-ZDUSSCGKSA-N 1 0 299.440 0.998 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2CC[C@H]1CN(C(=O)c1c[nH]c(=O)[nH]c1=O)C2 ZINC000299764003 200864228 /nfs/dbraw/zinc/86/42/28/200864228.db2.gz IUBQCVZIXWVZEW-JZYVYDRUSA-N 1 0 292.339 0.300 50 0 CCAARO O=C(c1cn[nH]c1)N1CCC(O)(C[NH+]2CCCC2)CC1 ZINC000214963575 189690038 /nfs/dbraw/zinc/69/00/38/189690038.db2.gz INBGKYPJCKUASK-UHFFFAOYSA-N 1 0 278.356 0.473 50 0 CCAARO CO[C@@H]1CCN(Cc2noc(C3CC3)n2)[C@@H](C[NH3+])C1 ZINC000226421860 189774927 /nfs/dbraw/zinc/77/49/27/189774927.db2.gz TVKABZAKVIYDOH-GHMZBOCLSA-N 1 0 266.345 0.885 50 0 CCAARO COc1ccc(CCCN(C)C(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000276717057 193437654 /nfs/dbraw/zinc/43/76/54/193437654.db2.gz ZIPIPTNUPLBRFH-UKRRQHHQSA-N 1 0 292.379 0.809 50 0 CCAARO COc1ccccc1OCCN(C)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000237145013 189865610 /nfs/dbraw/zinc/86/56/10/189865610.db2.gz KLIQXTSNWAZXGR-NEPJUHHUSA-N 1 0 294.351 0.255 50 0 CCAARO C[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)Cc1ccon1 ZINC000257366016 190038422 /nfs/dbraw/zinc/03/84/22/190038422.db2.gz GESBMRIWCITUBS-JQWIXIFHSA-N 1 0 285.369 0.673 50 0 CCAARO O=C(Nc1cc[nH]n1)c1ccn([C@H]2CCC[NH2+]C2)n1 ZINC000262754846 190062274 /nfs/dbraw/zinc/06/22/74/190062274.db2.gz KWDPEJWWUYUTFQ-VIFPVBQESA-N 1 0 260.301 0.783 50 0 CCAARO CC(C)[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)C[C@@H]2CCOC2)C1 ZINC000076058641 184585348 /nfs/dbraw/zinc/58/53/48/184585348.db2.gz HZVFQAKSKXOIBO-UPJWGTAASA-N 1 0 290.429 0.671 50 0 CCAARO Cn1c(SCCn2cnnc2)nnc1[C@@H]1CCC[NH2+]C1 ZINC000426530465 256859688 /nfs/dbraw/zinc/85/96/88/256859688.db2.gz OTYSUOJHNKTECM-SNVBAGLBSA-N 1 0 293.400 0.666 50 0 CCAARO [NH3+]CCOc1ccc(F)cc1C(=O)NCCn1ccnn1 ZINC000426405440 256861378 /nfs/dbraw/zinc/86/13/78/256861378.db2.gz CBUKSJHSHSBLFM-UHFFFAOYSA-N 1 0 293.302 0.185 50 0 CCAARO Cn1c2ncn(C[NH+]3CCCCCC3)c2c(=O)n(C)c1=O ZINC000000530920 388753677 /nfs/dbraw/zinc/75/36/77/388753677.db2.gz UJUCFEWIQZDVPC-UHFFFAOYSA-N 1 0 291.355 0.267 50 0 biogenic CCAARO CC(C)N(Cc1cnn(C)c1)C[C@@H]1C[N@H+](C)CC[C@H]1O ZINC000020203766 388794389 /nfs/dbraw/zinc/79/43/89/388794389.db2.gz BFWAEQRHGISHFW-LSDHHAIUSA-N 1 0 280.416 0.943 50 0 CCAARO C[C@@H]1CCC[C@@H]1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000022917795 388798601 /nfs/dbraw/zinc/79/86/01/388798601.db2.gz IPEVRAKFVVFBAI-RDBSUJKOSA-N 1 0 256.390 0.800 50 0 CCAARO Cc1ccccc1OCC[N@@H+](C)CCC(=O)NC(N)=O ZINC000011477776 388770856 /nfs/dbraw/zinc/77/08/56/388770856.db2.gz NPTYCHACRHFCQY-UHFFFAOYSA-N 1 0 279.340 0.891 50 0 CCAARO [NH3+][C@@H]1[C@H]2CO[C@H](O2)[C@H](Sc2ccccc2)[C@H]1O ZINC000012483342 388784499 /nfs/dbraw/zinc/78/44/99/388784499.db2.gz OFCUYBHPAYPQJR-RMPHRYRLSA-N 1 0 253.323 0.591 50 0 biogenic,in-vitro CCAARO Clc1ccc(-n2nnnc2CN2CC[NH2+]CC2)cc1 ZINC000026422809 388822085 /nfs/dbraw/zinc/82/20/85/388822085.db2.gz ZCYUQYOJBIYMDU-UHFFFAOYSA-N 1 0 278.747 0.721 50 0 CCAARO O=C(NC1CC[NH+](C2CC2)CC1)c1ccc(=O)[nH]n1 ZINC000029089909 388826241 /nfs/dbraw/zinc/82/62/41/388826241.db2.gz QJVXWZHZCGDZLU-UHFFFAOYSA-N 1 0 262.313 0.539 50 0 CCAARO CC[C@H](CNC(=O)C1=NN(C)C(=O)CC1)[NH+]1CCCC1 ZINC000042498810 388866177 /nfs/dbraw/zinc/86/61/77/388866177.db2.gz TUBSORAUYPJTNH-LLVKDONJSA-N 1 0 280.372 0.585 50 0 CCAARO O=C(Cn1ccccc1=O)NCC[NH+]1CCCCCC1 ZINC000048287008 388888774 /nfs/dbraw/zinc/88/87/74/388888774.db2.gz HHOOYAHBUBVSFU-UHFFFAOYSA-N 1 0 277.368 0.841 50 0 CCAARO C[C@@H]1CCC[N@H+](CCNC(=O)c2ccc(=O)[nH]n2)C1 ZINC000046862582 388877200 /nfs/dbraw/zinc/87/72/00/388877200.db2.gz ZEXSVGIKWJTJMA-SNVBAGLBSA-N 1 0 264.329 0.644 50 0 CCAARO Cc1ccc([C@@H](C)N(C)CC(=O)N2CCNC(=O)C2)cc1 ZINC000059038215 388935365 /nfs/dbraw/zinc/93/53/65/388935365.db2.gz IWPVLFILSGTBPW-CYBMUJFWSA-N 1 0 289.379 0.946 50 0 CCAARO CN(C)C(=O)c1cncc(NC[C@@H]2COCC[N@H+](C)C2)n1 ZINC000072151015 388959622 /nfs/dbraw/zinc/95/96/22/388959622.db2.gz YENSTCUBYHACRF-NSHDSACASA-N 1 0 293.371 0.169 50 0 CCAARO O[C@]1(CNCc2ccccc2-n2cccn2)CC[NH2+]C1 ZINC000072432972 388963509 /nfs/dbraw/zinc/96/35/09/388963509.db2.gz NKXWSKAQKUNBPB-OAHLLOKOSA-N 1 0 272.352 0.686 50 0 CCAARO Cc1cc(C)cc(S(=O)(=O)NC[C@H]2C[NH2+]CCOC2)c1 ZINC000072479376 388965645 /nfs/dbraw/zinc/96/56/45/388965645.db2.gz KRMIQXQOVQLHRN-CYBMUJFWSA-N 1 0 298.408 0.818 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC[C@@H]1[C@@H](C)[NH3+] ZINC000063194098 388941201 /nfs/dbraw/zinc/94/12/01/388941201.db2.gz RVFDATHDVBZPCE-LDYMZIIASA-N 1 0 286.401 0.917 50 0 CCAARO C[NH+](C)CCNC(=O)CCc1nc(-c2ccncc2)no1 ZINC000073418095 388976590 /nfs/dbraw/zinc/97/65/90/388976590.db2.gz NQSMSVJIUVDLFH-UHFFFAOYSA-N 1 0 289.339 0.742 50 0 CCAARO [NH2+]=C1Nc2nc3ccccc3n2[C@H](c2cc[nH]n2)N1 ZINC000078595052 388989939 /nfs/dbraw/zinc/98/99/39/388989939.db2.gz KGPUCSWLNVXFMP-SNVBAGLBSA-N 1 0 253.269 0.856 50 0 CCAARO CNC(=O)NC(=O)[C@@H](C)[N@@H+]1CCC[C@H](COC)C1 ZINC000079091137 388993856 /nfs/dbraw/zinc/99/38/56/388993856.db2.gz PNMBIVVECUFCCT-ZJUUUORDSA-N 1 0 257.334 0.189 50 0 CCAARO O=S(=O)(C1CC1)N1CCC2(CC[NH2+]CC2)CC1 ZINC000096268812 389057809 /nfs/dbraw/zinc/05/78/09/389057809.db2.gz PTIPILWUWPZMRH-UHFFFAOYSA-N 1 0 258.387 0.944 50 0 CCAARO COC[C@H](C)S(=O)(=O)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000096427686 389060821 /nfs/dbraw/zinc/06/08/21/389060821.db2.gz SUTCERIFXUAJCP-WDEREUQCSA-N 1 0 276.402 0.425 50 0 CCAARO CNC(=O)c1cccc(C[N@H+](C)C[C@H](O)COC)c1 ZINC000096424663 389061368 /nfs/dbraw/zinc/06/13/68/389061368.db2.gz CPBNSTCRHOWYMB-ZDUSSCGKSA-N 1 0 266.341 0.485 50 0 CCAARO Cc1nncn1CCNC(=O)[C@@H](C)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000097103209 389066997 /nfs/dbraw/zinc/06/69/97/389066997.db2.gz CIJWYSBCZMTCIP-GRYCIOLGSA-N 1 0 279.388 0.964 50 0 CCAARO O=C1NCCN([C@H]2CCC[N@H+](Cc3ccccc3)C2)C1=O ZINC000096032936 389044062 /nfs/dbraw/zinc/04/40/62/389044062.db2.gz RTPXGHKKUZENAQ-AWEZNQCLSA-N 1 0 287.363 0.609 50 0 CCAARO Nc1cc(=O)[nH]c(CCNC(=O)c2ccc(C[NH3+])cc2)n1 ZINC000222246014 389141278 /nfs/dbraw/zinc/14/12/78/389141278.db2.gz RXWMYDUBAZRUAS-UHFFFAOYSA-N 1 0 287.323 0.196 50 0 CCAARO CC1(CNS(=O)(=O)c2cccnc2)CC[NH2+]CC1 ZINC000129255289 389184717 /nfs/dbraw/zinc/18/47/17/389184717.db2.gz VEILZMVTCNOYIJ-UHFFFAOYSA-N 1 0 269.370 0.750 50 0 CCAARO C[NH2+]CCN(C)C(=O)c1cccc(N2CCNC2=O)c1C ZINC000237359047 389187748 /nfs/dbraw/zinc/18/77/48/389187748.db2.gz BESOVDPEMFVUBI-UHFFFAOYSA-N 1 0 290.367 0.816 50 0 CCAARO C[N@H+](CCNC(=O)N1CC[C@H]2CC[C@@H](C1)[NH+]2C)C1CC1 ZINC000229928787 389156788 /nfs/dbraw/zinc/15/67/88/389156788.db2.gz IQENUKRLBRDJRH-KGLIPLIRSA-N 1 0 280.416 0.959 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)N1CCC[C@@H](Cn2ccnn2)C1 ZINC000157943333 389334291 /nfs/dbraw/zinc/33/42/91/389334291.db2.gz RIQFVNRKIRRFAN-NEPJUHHUSA-N 1 0 297.428 0.597 50 0 CCAARO CC(C)[N@H+](CCN1C[C@@H](C)O[C@@H](C)C1)CC(N)=O ZINC000408523418 389373924 /nfs/dbraw/zinc/37/39/24/389373924.db2.gz JWONJEBHGZWZEE-TXEJJXNPSA-N 1 0 257.378 0.291 50 0 CCAARO CC[C@@H](CO)NC(=O)NCCNc1cc[nH+]cc1C ZINC000426465446 389668328 /nfs/dbraw/zinc/66/83/28/389668328.db2.gz LHGNBLGQMLUIPN-NSHDSACASA-N 1 0 266.345 0.294 50 0 CCAARO O=C(NCCc1cn[nH]n1)[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000426641453 389674978 /nfs/dbraw/zinc/67/49/78/389674978.db2.gz VBGNGLRRHBZOIG-CHWSQXEVSA-N 1 0 277.372 0.728 50 0 CCAARO Cc1nn(C)c(C)c1CN(CCO)C(=O)[C@H](C)[NH+](C)C ZINC000426668925 389675782 /nfs/dbraw/zinc/67/57/82/389675782.db2.gz ATOUMHVNNSEHFL-LBPRGKRZSA-N 1 0 282.388 0.308 50 0 CCAARO CCn1nccc1S(=O)(=O)N1CCC([NH3+])CC1 ZINC000426689099 389677169 /nfs/dbraw/zinc/67/71/69/389677169.db2.gz DDIYUFMLTDKCNF-UHFFFAOYSA-N 1 0 258.347 0.015 50 0 CCAARO Cc1cc(F)ccc1CCNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000094956127 184904015 /nfs/dbraw/zinc/90/40/15/184904015.db2.gz AEKAVOHWUBCTKW-OLZOCXBDSA-N 1 0 266.316 0.516 50 0 CCAARO CC(=O)N1CC[C@]([NH3+])(C(=O)Nc2ccc(C)nc2)C1 ZINC000643774680 390541519 /nfs/dbraw/zinc/54/15/19/390541519.db2.gz KTQWYGXAYCJZEA-CYBMUJFWSA-N 1 0 262.313 0.278 50 0 CCAARO C[NH+](C)CCCNC(=O)[C@H]1CCCN(c2ncccn2)C1 ZINC000009420628 134673460 /nfs/dbraw/zinc/67/34/60/134673460.db2.gz RMTUARKFQAPKDE-ZDUSSCGKSA-N 1 0 291.399 0.761 50 0 CCAARO C[C@H](C(=O)NC1CC1)N1CCC([NH+]2CC=CC2)CC1 ZINC000101424102 397403340 /nfs/dbraw/zinc/40/33/40/397403340.db2.gz UBHLUKCWDZHETC-GFCCVEGCSA-N 1 0 263.385 0.990 50 0 CCAARO CCOc1ccc(S(=O)(=O)N(C)C2C[NH2+]C2)c(C)c1 ZINC000357477922 144095054 /nfs/dbraw/zinc/09/50/54/144095054.db2.gz VSRKXLARVMRGHF-UHFFFAOYSA-N 1 0 284.381 0.986 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2CCCN(C(N)=O)C2)C[C@H]1[NH+](C)C ZINC000078894710 296868610 /nfs/dbraw/zinc/86/86/10/296868610.db2.gz FOBIFMRCNBBONG-IJLUTSLNSA-N 1 0 282.388 0.186 50 0 CCAARO COc1cc(C[NH2+]CCO)c(Cl)cc1OCC(N)=O ZINC000006703528 170230312 /nfs/dbraw/zinc/23/03/12/170230312.db2.gz YBBDSBZVKNVPQZ-UHFFFAOYSA-N 1 0 288.731 0.295 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccc2[nH]ccc2c1 ZINC000009184059 170365536 /nfs/dbraw/zinc/36/55/36/170365536.db2.gz HHSLSKCYQQTVSL-UHFFFAOYSA-N 1 0 274.324 0.784 50 0 CCAARO CC[NH+](CC)CCNC(=O)C(=O)NCc1ccccc1 ZINC000009855239 170386913 /nfs/dbraw/zinc/38/69/13/170386913.db2.gz JSJOJFUIHFMKNT-UHFFFAOYSA-N 1 0 277.368 0.761 50 0 CCAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)[C@@H]1CC(=O)N(C2CC2)C1 ZINC000046860466 411644552 /nfs/dbraw/zinc/64/45/52/411644552.db2.gz UKPMIGCMXAYJQD-CHWSQXEVSA-N 1 0 293.411 0.988 50 0 CCAARO C[NH+](C)CCNC(=O)[C@@H]1CC(=O)N(Cc2ccccn2)C1 ZINC000047614718 411648546 /nfs/dbraw/zinc/64/85/46/411648546.db2.gz ZGZRXCDGVGLGCI-GFCCVEGCSA-N 1 0 290.367 0.108 50 0 CCAARO COCc1nc2n(n1)CCC[C@@H]2N[C@H]1C[C@@H](C)[N@H+](C)C1 ZINC000108116459 411700666 /nfs/dbraw/zinc/70/06/66/411700666.db2.gz LNQJVUPBNCJHBC-WOPDTQHZSA-N 1 0 279.388 0.942 50 0 CCAARO CNC(=O)c1ccc(S(=O)(=O)N2CCC[C@H]([NH3+])C2)cc1 ZINC000036297160 172590654 /nfs/dbraw/zinc/59/06/54/172590654.db2.gz CUJUNHIVUHSZMP-NSHDSACASA-N 1 0 297.380 0.158 50 0 CCAARO C[C@@H]1CCCCN1S(=O)(=O)N1CCC[N@H+](C)CC1 ZINC000044910639 287276877 /nfs/dbraw/zinc/27/68/77/287276877.db2.gz GPMPISDEWQZDCM-GFCCVEGCSA-N 1 0 275.418 0.743 50 0 CCAARO CNC(=O)NC(=O)CC[N@H+](C)Cc1ccc2c(c1)OCO2 ZINC000040494031 174293166 /nfs/dbraw/zinc/29/31/66/174293166.db2.gz JLKRSENMESDOGX-UHFFFAOYSA-N 1 0 293.323 0.693 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)[C@@H](C)n2cncn2)C1 ZINC000044908854 175275213 /nfs/dbraw/zinc/27/52/13/175275213.db2.gz DPOCRVIKOJLKNY-OLZOCXBDSA-N 1 0 295.387 0.312 50 0 CCAARO O=C(c1cnccn1)N1CCC[N@H+](C[C@@H]2CCCO2)CC1 ZINC000044911320 175275935 /nfs/dbraw/zinc/27/59/35/175275935.db2.gz JHNSAZLAJJCEIE-ZDUSSCGKSA-N 1 0 290.367 0.804 50 0 CCAARO Cc1[nH+]c(N(C)C)nc(NCCN2CCNC2=O)c1C ZINC000065380953 175725220 /nfs/dbraw/zinc/72/52/20/175725220.db2.gz DRTKNMRTYANBJS-UHFFFAOYSA-N 1 0 278.360 0.597 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)N(C)[C@H]1CC[NH2+]C1 ZINC000071310366 176117348 /nfs/dbraw/zinc/11/73/48/176117348.db2.gz IGZMPVGGGBONGZ-VIFPVBQESA-N 1 0 259.331 0.274 50 0 CCAARO CC1CC[NH+](C[C@H](O)C[N@@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000071924277 176301516 /nfs/dbraw/zinc/30/15/16/176301516.db2.gz YCVNSXLVDVZROU-QWHCGFSZSA-N 1 0 270.373 0.628 50 0 CCAARO O=C(NCc1nncn1C1CCCCC1)[C@H]1C[NH2+]CCO1 ZINC000072121865 176320297 /nfs/dbraw/zinc/32/02/97/176320297.db2.gz YFEDDNWKMORMAA-GFCCVEGCSA-N 1 0 293.371 0.388 50 0 CCAARO C[NH+](C)C[C@]1(O)CCCN(C(=O)c2ncccc2O)C1 ZINC000072129664 176321306 /nfs/dbraw/zinc/32/13/06/176321306.db2.gz KTWJWGAAAFFCPM-CQSZACIVSA-N 1 0 279.340 0.316 50 0 CCAARO O=C(C[C@H]1COCC[NH2+]1)NCCSc1ccccn1 ZINC000072137114 176323006 /nfs/dbraw/zinc/32/30/06/176323006.db2.gz ZOXXJGIYFAPMAP-NSHDSACASA-N 1 0 281.381 0.668 50 0 CCAARO CCOC(=O)N1CCN(Cc2cc3n(n2)CC[NH2+]C3)CC1 ZINC000072148293 176325671 /nfs/dbraw/zinc/32/56/71/176325671.db2.gz ZCJQKMRBGSXYRK-UHFFFAOYSA-N 1 0 293.371 0.260 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCCN(c2ncccc2C(N)=O)CC1 ZINC000072153477 176327836 /nfs/dbraw/zinc/32/78/36/176327836.db2.gz NZBXOYMKMULNJE-OAHLLOKOSA-N 1 0 292.383 0.464 50 0 CCAARO CN(CCCc1cnn(C)c1)C(=O)C[C@@H]1COCC[NH2+]1 ZINC000072166763 176331813 /nfs/dbraw/zinc/33/18/13/176331813.db2.gz OROBLZHMMSOXPC-CYBMUJFWSA-N 1 0 280.372 0.190 50 0 CCAARO CCNS(=O)(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1CC ZINC000072298301 176364039 /nfs/dbraw/zinc/36/40/39/176364039.db2.gz KZWYLFJLUAIBFG-GHMZBOCLSA-N 1 0 261.391 0.399 50 0 CCAARO CN(CC[NH+](C)C)S(=O)(=O)C[C@H]1CCCCO1 ZINC000072313048 176368196 /nfs/dbraw/zinc/36/81/96/176368196.db2.gz RTVFULOXZFKOHW-LLVKDONJSA-N 1 0 264.391 0.379 50 0 CCAARO CC(=O)N1CC[C@@H](c2nn(CC[NH3+])c3nccnc23)C1 ZINC000077010480 177146522 /nfs/dbraw/zinc/14/65/22/177146522.db2.gz XUQARIJCPHURQK-SNVBAGLBSA-N 1 0 274.328 0.121 50 0 CCAARO Cc1ccc(F)cc1C(=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077286664 177249250 /nfs/dbraw/zinc/24/92/50/177249250.db2.gz VTXBDUBJXACZPN-VXGBXAGGSA-N 1 0 252.289 0.587 50 0 CCAARO O[C@@]1(CN2CCN(Cc3ccccc3F)CC2)CC[NH2+]C1 ZINC000077287268 177249450 /nfs/dbraw/zinc/24/94/50/177249450.db2.gz CDDURMDJUROFTG-INIZCTEOSA-N 1 0 293.386 0.668 50 0 CCAARO NS(=O)(=O)C[C@H]1CCCN1CC[NH+]1CCCCC1 ZINC000077313150 177252027 /nfs/dbraw/zinc/25/20/27/177252027.db2.gz XGQFIAQGWPDCRZ-GFCCVEGCSA-N 1 0 275.418 0.225 50 0 CCAARO Cc1ccc2nc(CNC[C@]3(O)CC[NH2+]C3)cn2c1 ZINC000077486583 177273909 /nfs/dbraw/zinc/27/39/09/177273909.db2.gz KTHATJIUJVQJAY-AWEZNQCLSA-N 1 0 260.341 0.457 50 0 CCAARO C[C@H](Cn1cccn1)CN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000077504805 177275869 /nfs/dbraw/zinc/27/58/69/177275869.db2.gz URVMYBVUYHDIPC-LLVKDONJSA-N 1 0 291.355 0.193 50 0 CCAARO C[N@@H+]1CCCN(C(=O)C2CCN(C(=O)C3CC3)CC2)CC1 ZINC000033028568 544419337 /nfs/dbraw/zinc/41/93/37/544419337.db2.gz CKYAJGSUXOSRDK-UHFFFAOYSA-N 1 0 293.411 0.799 50 0 CCAARO CC(C)C[N@@H+]1CC[C@H](C(=O)N2CCNC(=O)[C@@H]2C)C1 ZINC000089919858 544518185 /nfs/dbraw/zinc/51/81/85/544518185.db2.gz QRRHDYBAQNQLGN-RYUDHWBXSA-N 1 0 267.373 0.311 50 0 CCAARO C[C@H]([NH3+])[C@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 ZINC000095970949 544550132 /nfs/dbraw/zinc/55/01/32/544550132.db2.gz ICSCEQMZWCIYFO-GXFFZTMASA-N 1 0 266.316 0.943 50 0 CCAARO Nc1nc(C2CC([NH3+])C2)cc(N2CCC(CCO)CC2)n1 ZINC000223292982 544824954 /nfs/dbraw/zinc/82/49/54/544824954.db2.gz BIRRZUVYWNUULR-UHFFFAOYSA-N 1 0 291.399 0.862 50 0 CCAARO CN(C)c1ncc(-c2cncnc2)c([C@@H]2C[NH2+]CCO2)n1 ZINC000072343430 276897280 /nfs/dbraw/zinc/89/72/80/276897280.db2.gz GMYWPBYSFVFNIY-LBPRGKRZSA-N 1 0 286.339 0.661 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)c2ccc(C[NH3+])cc2)C1 ZINC000037815195 277057966 /nfs/dbraw/zinc/05/79/66/277057966.db2.gz NRVRJLZKJVBGKU-AWEZNQCLSA-N 1 0 275.352 0.886 50 0 CCAARO CC(=O)Nc1ccc(S(=O)(=O)N2CCC([NH3+])CC2)cc1 ZINC000012505250 277081230 /nfs/dbraw/zinc/08/12/30/277081230.db2.gz OBQRORCBXASKET-UHFFFAOYSA-N 1 0 297.380 0.757 50 0 CCAARO COCCNC(=O)CCNC(=[NH2+])NCc1ccccc1 ZINC000058184978 277532205 /nfs/dbraw/zinc/53/22/05/277532205.db2.gz OBCQUJRVHRSAFC-UHFFFAOYSA-N 1 0 278.356 0.453 50 0 CCAARO Cc1ccc(OC[C@@H](O)CN2CC[NH2+]CC2)cc1 ZINC000019668692 278837093 /nfs/dbraw/zinc/83/70/93/278837093.db2.gz XVLAXWBXNMSNFV-ZDUSSCGKSA-N 1 0 250.342 0.640 50 0 CCAARO C[C@H](C[N@@H+]1CCCN(c2ncccn2)CC1)n1cncn1 ZINC000019850271 279306393 /nfs/dbraw/zinc/30/63/93/279306393.db2.gz KTIKXKGMXSHSNF-CYBMUJFWSA-N 1 0 287.371 0.841 50 0 CCAARO COC[C@H](C)S(=O)(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C ZINC000072287563 293057428 /nfs/dbraw/zinc/05/74/28/293057428.db2.gz FPSBMJJULBBPPA-GRYCIOLGSA-N 1 0 276.402 0.520 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1C[NH2+]CC[C@H]1C ZINC000071413091 293105161 /nfs/dbraw/zinc/10/51/61/293105161.db2.gz MKPQPOLWDCEZDP-XCBNKYQSSA-N 1 0 272.374 0.303 50 0 CCAARO [NH3+]CCn1cc(C(=O)Nc2cnc3n2CCCC3)nn1 ZINC000067433905 295240943 /nfs/dbraw/zinc/24/09/43/295240943.db2.gz ARRRXECGPORWHU-UHFFFAOYSA-N 1 0 275.316 0.022 50 0 CCAARO C[C@@H]1COCC[C@H]1[NH2+]C[C@H]1CCCN1S(C)(=O)=O ZINC000170619060 297145181 /nfs/dbraw/zinc/14/51/81/297145181.db2.gz PIHKDPHREDFUDD-IJLUTSLNSA-N 1 0 276.402 0.425 50 0 CCAARO NC(=O)C1(NC(=O)[C@H]2CC23CC[NH2+]CC3)CCCCC1 ZINC000237858568 303237490 /nfs/dbraw/zinc/23/74/90/303237490.db2.gz NPDNMJQWAMMIIX-LLVKDONJSA-N 1 0 279.384 0.681 50 0 CCAARO C[C@@H](CNS(=O)(=O)C1CC1)[NH2+]Cc1cccc(CO)c1 ZINC000534576728 328310173 /nfs/dbraw/zinc/31/01/73/328310173.db2.gz KXERKVJUDUBJAR-NSHDSACASA-N 1 0 298.408 0.739 50 0 CCAARO CN(CC(=O)N1CCC[C@@H](CCCO)C1)C1CC[NH2+]CC1 ZINC000534577783 328310703 /nfs/dbraw/zinc/31/07/03/328310703.db2.gz XLCSAWQAQGTTEQ-AWEZNQCLSA-N 1 0 297.443 0.681 50 0 CCAARO C[NH+](C)C[C@@H](O)CNC(=O)c1cncc(Cl)c1 ZINC000534586831 328315770 /nfs/dbraw/zinc/31/57/70/328315770.db2.gz LASXPVSGWCRAPO-JTQLQIEISA-N 1 0 257.721 0.387 50 0 CCAARO O=C(NC[C@@H]1C[NH2+]CCO1)c1cccc2ccnn21 ZINC000534589600 328317611 /nfs/dbraw/zinc/31/76/11/328317611.db2.gz LMOHBKMFSPYBML-NSHDSACASA-N 1 0 260.297 0.053 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)COCC(F)(F)C(F)F)C1 ZINC000534593096 328318968 /nfs/dbraw/zinc/31/89/68/328318968.db2.gz AFHIHQDDMQZJKC-ZCFIWIBFSA-N 1 0 258.215 0.463 50 0 CCAARO CC[NH+]1CCN(CC(=O)NC[C@@H](C)n2cc(C)cn2)CC1 ZINC000534632088 328331782 /nfs/dbraw/zinc/33/17/82/328331782.db2.gz WUEGSUNFRWIBLJ-CQSZACIVSA-N 1 0 293.415 0.506 50 0 CCAARO CC(C)(C)[N@@H+]1CC[C@H](CNC(=O)c2cn[nH]n2)C1 ZINC000534634212 328332907 /nfs/dbraw/zinc/33/29/07/328332907.db2.gz MFXBWHLDWMOGJK-SECBINFHSA-N 1 0 251.334 0.655 50 0 CCAARO C[C@@H](CCNC(=O)c1cncnc1)[NH+]1CCN(C)CC1 ZINC000534636588 328333956 /nfs/dbraw/zinc/33/39/56/328333956.db2.gz LIMGNYCBCSQVKP-LBPRGKRZSA-N 1 0 277.372 0.232 50 0 CCAARO CN(Cc1[nH]nc2c1CCCC2)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000534636929 328334065 /nfs/dbraw/zinc/33/40/65/328334065.db2.gz YJPGMFBMYXTCND-ZDUSSCGKSA-N 1 0 278.356 0.235 50 0 CCAARO CN(C[C@H]1COCCO1)C(=O)CC1CC[NH2+]CC1 ZINC000534637811 328334549 /nfs/dbraw/zinc/33/45/49/328334549.db2.gz NKMMWFDQZJMOJN-LBPRGKRZSA-N 1 0 256.346 0.250 50 0 CCAARO O=C1CC[C@@H]([NH2+]CCn2ccnn2)CCN1CC1CC1 ZINC000534651701 328337429 /nfs/dbraw/zinc/33/74/29/328337429.db2.gz UGARUCSEVYBWLE-CYBMUJFWSA-N 1 0 277.372 0.659 50 0 CCAARO c1cc2ncnc(N3C[C@@H]4[NH2+]CCO[C@H]4C3)c2s1 ZINC000534657126 328340781 /nfs/dbraw/zinc/34/07/81/328340781.db2.gz DYKHZZOXSLRDJT-UWVGGRQHSA-N 1 0 262.338 0.868 50 0 CCAARO CN1CCO[C@H](C[NH2+]C2CSCCSC2)C1 ZINC000534664767 328344707 /nfs/dbraw/zinc/34/47/07/328344707.db2.gz SCHITHAWKLKMPI-LLVKDONJSA-N 1 0 262.444 0.755 50 0 CCAARO Cc1ccc(CNC(=O)NC[C@]2(O)CCC[NH2+]C2)cc1 ZINC000534663384 328351055 /nfs/dbraw/zinc/35/10/55/328351055.db2.gz TYWLKGQLKKUTPP-HNNXBMFYSA-N 1 0 277.368 0.909 50 0 CCAARO C[C@H](O)C[NH2+]CCNCc1ccc2c(c1)OCO2 ZINC000019871956 326857736 /nfs/dbraw/zinc/85/77/36/326857736.db2.gz FZENBSMNBQICHV-JTQLQIEISA-N 1 0 252.314 0.475 50 0 CCAARO O=C([C@H]1CCC[NH2+]1)N1CCC([C@@H](O)C(F)(F)F)CC1 ZINC000195554390 327163458 /nfs/dbraw/zinc/16/34/58/327163458.db2.gz AGQLRGJTNKELIU-NXEZZACHSA-N 1 0 280.290 0.900 50 0 CCAARO Cc1nn(C)cc1S(=O)(=O)N[C@H]1CCC[NH2+][C@@H]1C ZINC000420417885 534834877 /nfs/dbraw/zinc/83/48/77/534834877.db2.gz BVYFAIUXPOUDDW-SCZZXKLOSA-N 1 0 272.374 0.147 50 0 CCAARO Cc1nc(N2CCOCC2)ccc1NC(=O)[C@H](C)[NH3+] ZINC000157734035 526970794 /nfs/dbraw/zinc/97/07/94/526970794.db2.gz RLDMJRQGILGPAQ-VIFPVBQESA-N 1 0 264.329 0.512 50 0 CCAARO CC[N@@H+]1CC[C@H](N(C)C(=O)c2cc(OC)no2)C1 ZINC000096502624 527827346 /nfs/dbraw/zinc/82/73/46/527827346.db2.gz YUCPZBPRUOMYLL-VIFPVBQESA-N 1 0 253.302 0.849 50 0 CCAARO Cc1cc(C[NH+]2CCC3(CC2)C(=O)N(C)C(=O)N3C)on1 ZINC000670438151 545235157 /nfs/dbraw/zinc/23/51/57/545235157.db2.gz HLYHULWXFYROEI-UHFFFAOYSA-N 1 0 292.339 0.841 50 0 CCAARO CO[C@H]1C[N@H+](CCOCc2ccccc2)C[C@@H]1O ZINC000670449436 545235824 /nfs/dbraw/zinc/23/58/24/545235824.db2.gz JHLGXNZZKMLYAN-KBPBESRZSA-N 1 0 251.326 0.895 50 0 CCAARO CCCn1nccc1C(=O)N1CCOC[C@@H](C[NH+](C)C)C1 ZINC000670455899 545236506 /nfs/dbraw/zinc/23/65/06/545236506.db2.gz YEGGYVUTXLATMT-ZDUSSCGKSA-N 1 0 294.399 0.943 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](CNc2ccc(C(N)=O)cn2)C1 ZINC000670455833 545236509 /nfs/dbraw/zinc/23/65/09/545236509.db2.gz AUKRXLXQOQGOOU-LBPRGKRZSA-N 1 0 292.383 0.951 50 0 CCAARO C[N@@H+]1CCC[C@@H](C(=O)NCc2cnc3cnccn23)C1 ZINC000670457157 545236513 /nfs/dbraw/zinc/23/65/13/545236513.db2.gz RZGIIZMJHKBOOQ-LLVKDONJSA-N 1 0 273.340 0.687 50 0 CCAARO COc1nc(NCCC[N@@H+]2CCC[C@@H](O)C2)ncc1F ZINC000670461659 545236643 /nfs/dbraw/zinc/23/66/43/545236643.db2.gz UHZHAXHBASKBNC-SNVBAGLBSA-N 1 0 284.335 0.883 50 0 CCAARO Cc1nc(N2C[C@H](O)[C@@H]([NH+](C)C)C2)nc2c1CCCC2 ZINC000670464648 545236865 /nfs/dbraw/zinc/23/68/65/545236865.db2.gz AIRPKJLLJCUQSV-KBPBESRZSA-N 1 0 276.384 0.775 50 0 CCAARO CC[C@@H](C(=O)N(C)Cc1cnc(N(C)C)nc1)[NH+](C)C ZINC000096500316 529272270 /nfs/dbraw/zinc/27/22/70/529272270.db2.gz VODPGHPTMKBFOO-LBPRGKRZSA-N 1 0 279.388 0.841 50 0 CCAARO CS(=O)(=O)c1ccccc1C1(O)CC[NH2+]CC1 ZINC000169794998 617190080 /nfs/dbraw/zinc/19/00/80/617190080.db2.gz IROKVSQBQPNNGE-UHFFFAOYSA-N 1 0 255.339 0.661 50 0 CCAARO CC(C)C[C@@H]([NH3+])C1(O)C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000958528484 614193262 /nfs/dbraw/zinc/19/32/62/614193262.db2.gz URGWVBNASKGPAC-FBTJUVTCSA-N 1 0 261.387 0.831 50 0 CCAARO CC(C)(C)OC(=O)N1CC[C@](O)([C@@H]([NH3+])c2cncnc2)C1 ZINC000958528931 613980918 /nfs/dbraw/zinc/98/09/18/613980918.db2.gz YTHZBEMGBJJWCP-SMDDNHRTSA-N 1 0 294.355 0.848 50 0 CCAARO CCOc1cc(N2CC([NH2+][C@H]3CCOC3)C2)ncn1 ZINC000952994324 615507686 /nfs/dbraw/zinc/50/76/86/615507686.db2.gz ZOBGDJYACYPZKZ-JTQLQIEISA-N 1 0 264.329 0.442 50 0 CCAARO COCC[NH+]1CCC(CN(C)S(=O)(=O)N(C)C)CC1 ZINC000952986954 616324323 /nfs/dbraw/zinc/32/43/23/616324323.db2.gz CBYCMBFAFSNMTC-UHFFFAOYSA-N 1 0 293.433 0.083 50 0 CCAARO CC(C)n1cnnc1CN1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000299763589 625660840 /nfs/dbraw/zinc/66/08/40/625660840.db2.gz YFAJCIWHQBGSGS-ZDUSSCGKSA-N 1 0 278.404 0.339 50 0 CCAARO O=C(N[C@H](CO)c1ccccc1)[C@]1(F)CC[NH2+]C1 ZINC000888096303 631289512 /nfs/dbraw/zinc/28/95/12/631289512.db2.gz SJFJLRSWCWAOIN-YPMHNXCESA-N 1 0 252.289 0.538 50 0 CCAARO Cn1nccc1[C@H]([NH3+])C1(O)CN(C(=O)OC(C)(C)C)C1 ZINC000958528653 631405648 /nfs/dbraw/zinc/40/56/48/631405648.db2.gz RTQIDCMKVMUWFU-JTQLQIEISA-N 1 0 282.344 0.402 50 0 CCAARO CN(C(=O)c1cccnc1-n1cccn1)[C@H]1CC[NH2+]C1 ZINC000179108444 632527177 /nfs/dbraw/zinc/52/71/77/632527177.db2.gz YHPBDBFQKRBLKU-NSHDSACASA-N 1 0 271.324 0.701 50 0 CCAARO [NH3+]C1CCN(C[C@H](O)COc2ccccc2)CC1 ZINC000864096851 645173281 /nfs/dbraw/zinc/17/32/81/645173281.db2.gz KCYFPFUKZMRSBP-ZDUSSCGKSA-N 1 0 250.342 0.849 50 0 CCAARO Cc1ccoc1C(=O)NCC1CC[NH+](C[C@@H](O)CO)CC1 ZINC000952987403 649614584 /nfs/dbraw/zinc/61/45/84/649614584.db2.gz KNWRXFCOLUBAGZ-CYBMUJFWSA-N 1 0 296.367 0.383 50 0 CCAARO CC1(C)[C@H]([NH3+])C[C@@H]1NC(=O)c1ccc(-n2cnnn2)cc1 ZINC000398346650 811115119 /nfs/dbraw/zinc/11/51/19/811115119.db2.gz PVYNREAUEVNQBG-NEPJUHHUSA-N 1 0 286.339 0.518 50 0 CCAARO O=C(C[NH+]1CCCCCC1)N1CC(n2cc(CO)nn2)C1 ZINC000675018515 811836249 /nfs/dbraw/zinc/83/62/49/811836249.db2.gz SPXONJHWSPONCI-UHFFFAOYSA-N 1 0 293.371 0.030 50 0 CCAARO CC(C)(CNS(=O)(=O)N1CCCC1)[NH+]1CCCC1 ZINC000821746061 821469903 /nfs/dbraw/zinc/46/99/03/821469903.db2.gz PRDNSBMEWLYOIJ-UHFFFAOYSA-N 1 0 275.418 0.791 50 0 CCAARO CC[C@@H](C(=O)NCC1(O)CC[NH+](C)CC1)[N@H+](C)CC ZINC000822554851 821488131 /nfs/dbraw/zinc/48/81/31/821488131.db2.gz NGFACFMKDJVGNS-LBPRGKRZSA-N 1 0 271.405 0.290 50 0 CCAARO CC(C)[C@H]1NC(=O)[C@H](CCCC[NH+](C)C)NC1=O ZINC000823693048 821531778 /nfs/dbraw/zinc/53/17/78/821531778.db2.gz KGGCCPSBOYOMOS-WDEREUQCSA-N 1 0 255.362 0.358 50 0 CCAARO Cc1cccc(-n2ncnc2C2(O)CC[NH+](C)CC2)n1 ZINC000823761233 821535002 /nfs/dbraw/zinc/53/50/02/821535002.db2.gz ZGKNLXCLCCMRCW-UHFFFAOYSA-N 1 0 273.340 0.884 50 0 CCAARO CO[C@H]1COCC[C@@H]1NC(=O)CC[NH+]1CCCC1 ZINC000824506877 821635104 /nfs/dbraw/zinc/63/51/04/821635104.db2.gz YENPUDACNZNDLY-RYUDHWBXSA-N 1 0 256.346 0.392 50 0 CCAARO O=C(NCc1nncn1C1CCCCC1)[C@H]1C=CC[NH2+]1 ZINC000827690916 821688380 /nfs/dbraw/zinc/68/83/80/821688380.db2.gz CXQGARRVEJGXCI-GFCCVEGCSA-N 1 0 275.356 0.928 50 0 CCAARO O=C(NCc1ccccc1-n1ccnc1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000828901695 821844954 /nfs/dbraw/zinc/84/49/54/821844954.db2.gz YAEGXVXPJFMZJK-OLZOCXBDSA-N 1 0 286.335 0.211 50 0 CCAARO O[C@H]1C[N@@H+](C2CCCCC2)C[C@@H]1N1CCOCC1 ZINC000828896819 821849104 /nfs/dbraw/zinc/84/91/04/821849104.db2.gz ZDYACEZQTOYZIB-KBPBESRZSA-N 1 0 254.374 0.696 50 0 CCAARO Cn1ccnc(O[C@H]2Cc3ccccc3[C@H]2[NH3+])c1=O ZINC000585652730 840934598 /nfs/dbraw/zinc/93/45/98/840934598.db2.gz ULHJITFBERUWIO-NWDGAFQWSA-N 1 0 257.293 0.784 50 0 CCAARO O=C(c1cnsn1)N1CCC([N@@H+]2CCC[C@H](O)C2)CC1 ZINC000072148264 854027856 /nfs/dbraw/zinc/02/78/56/854027856.db2.gz GKSSQPUUXQBTHO-NSHDSACASA-N 1 0 296.396 0.599 50 0 CCAARO Cc1nc(CNC(=O)C2CC[NH+](C(C)C)CC2)cc(=O)[nH]1 ZINC000095519682 185002319 /nfs/dbraw/zinc/00/23/19/185002319.db2.gz OGWMDZMVURBOMH-UHFFFAOYSA-N 1 0 292.383 0.815 50 0 CCAARO CC(C)[N@@H+]1CCC[C@@H](C(=O)NCCc2cc(=O)[nH]cn2)C1 ZINC000095518182 185002495 /nfs/dbraw/zinc/00/24/95/185002495.db2.gz NTMCHZUIDMLJRO-GFCCVEGCSA-N 1 0 292.383 0.549 50 0 CCAARO COCc1nc2n(n1)CCC[C@H]2[NH2+][C@@H]1CN2CC[C@H]1C2 ZINC000225510289 230399416 /nfs/dbraw/zinc/39/94/16/230399416.db2.gz RHSDHWYMNHMHDG-QJPTWQEYSA-N 1 0 277.372 0.553 50 0 CCAARO CC(C)(C)[C@@H](O)C[NH+]1CCN(C(=O)c2c[nH]cn2)CC1 ZINC000095950204 185038982 /nfs/dbraw/zinc/03/89/82/185038982.db2.gz CJKVDWFCQUUFJA-LBPRGKRZSA-N 1 0 280.372 0.575 50 0 CCAARO COCC[C@H](C)S(=O)(=O)NCC[NH+]1CCCCC1 ZINC000096006797 185062707 /nfs/dbraw/zinc/06/27/07/185062707.db2.gz NZBAHMXBOPCVQT-LBPRGKRZSA-N 1 0 278.418 0.817 50 0 CCAARO CSCc1noc([C@@H]2CC(=O)N(CC[NH+](C)C)C2)n1 ZINC000096141561 185106343 /nfs/dbraw/zinc/10/63/43/185106343.db2.gz SGTACPBVBZCLQP-SECBINFHSA-N 1 0 284.385 0.810 50 0 CCAARO Cc1cc(C)c2c(ncnc2NC[C@@H](O)C[NH+](C)C)n1 ZINC000095353933 349601735 /nfs/dbraw/zinc/60/17/35/349601735.db2.gz DCJXJDUIMYDOGS-LLVKDONJSA-N 1 0 275.356 0.976 50 0 CCAARO CC[N@@H+]1CCC[C@](C)(C(=O)NCCCn2ccnn2)C1 ZINC000095359469 349603088 /nfs/dbraw/zinc/60/30/88/349603088.db2.gz GHOUHYCEDKUGIZ-AWEZNQCLSA-N 1 0 279.388 0.906 50 0 CCAARO CCc1cc(NC[C@H](O)C[NH+]2CCCC2)ncn1 ZINC000095371406 349603954 /nfs/dbraw/zinc/60/39/54/349603954.db2.gz CDOLQPKSQBOSST-LBPRGKRZSA-N 1 0 250.346 0.908 50 0 CCAARO CCCc1noc([C@@H]2CC(=O)N(CC[NH+](C)C)C2)n1 ZINC000095367773 349604112 /nfs/dbraw/zinc/60/41/12/349604112.db2.gz TXQSXTKCWRXBOY-SNVBAGLBSA-N 1 0 266.345 0.900 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CC[C@H](N(C)Cc2ncc(C)o2)C1 ZINC000095402660 349607932 /nfs/dbraw/zinc/60/79/32/349607932.db2.gz WIWRIQWQDCHJAS-STQMWFEESA-N 1 0 283.372 0.496 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)CN(C)Cc1ccccc1 ZINC000125411510 187183730 /nfs/dbraw/zinc/18/37/30/187183730.db2.gz LJYDBDNGZCMAMZ-ZDUSSCGKSA-N 1 0 261.369 0.939 50 0 CCAARO Cc1nc(C)c(C)c(N2CC[NH+]([C@H](C)CO)CC2)n1 ZINC000096474576 349618824 /nfs/dbraw/zinc/61/88/24/349618824.db2.gz HWAQZEXIKXKLTD-SNVBAGLBSA-N 1 0 264.373 0.905 50 0 CCAARO CN1CCN(C(=O)Cc2cscn2)CC12CC[NH2+]CC2 ZINC000097137127 349630311 /nfs/dbraw/zinc/63/03/11/349630311.db2.gz JYWKFPUKFCUMCX-UHFFFAOYSA-N 1 0 294.424 0.582 50 0 CCAARO Cn1cccc(C(=O)NCC[C@@H]2CCC[N@@H+]2C)c1=O ZINC000097272556 349636467 /nfs/dbraw/zinc/63/64/67/349636467.db2.gz CRWARHISKIXNFE-NSHDSACASA-N 1 0 263.341 0.599 50 0 CCAARO O=C(NCCOCc1ccc(Cl)cc1)[C@H]1C[NH2+]CCO1 ZINC000097360174 349638892 /nfs/dbraw/zinc/63/88/92/349638892.db2.gz OGSVRKHUVLNBBF-CYBMUJFWSA-N 1 0 298.770 0.961 50 0 CCAARO Cn1ccc2c1cccc2C(=O)NC[C@@H]1C[NH2+]CCO1 ZINC000097492425 349642130 /nfs/dbraw/zinc/64/21/30/349642130.db2.gz UQLRLDIDTBCBAO-NSHDSACASA-N 1 0 273.336 0.897 50 0 CCAARO O=C(c1ccccc1-n1cnnc1)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000097594972 349644233 /nfs/dbraw/zinc/64/42/33/349644233.db2.gz NPHRHDIJXMJZGV-TXEJJXNPSA-N 1 0 283.335 0.559 50 0 CCAARO CN(CCn1cccn1)C(=O)C[C@H]1CCC[N@@H+]1C ZINC000097632093 349644499 /nfs/dbraw/zinc/64/44/99/349644499.db2.gz SREZWVJINZRIAV-GFCCVEGCSA-N 1 0 250.346 0.826 50 0 CCAARO CC(C)[N@@H+]1CCN(C(=O)c2cc(CO)ccn2)C[C@@H](O)C1 ZINC000097619133 349644805 /nfs/dbraw/zinc/64/48/05/349644805.db2.gz NNQNYLRFEHNYOQ-ZDUSSCGKSA-N 1 0 293.367 0.101 50 0 CCAARO C[NH+](C)Cc1csc(CN2CCO[C@H](C(N)=O)C2)c1 ZINC000097698908 349647054 /nfs/dbraw/zinc/64/70/54/349647054.db2.gz VNPPNHXEJZAVQV-LBPRGKRZSA-N 1 0 283.397 0.496 50 0 CCAARO CNC(=O)CC[N@@H+]1CCO[C@@H]2CC[C@@H](OC)C[C@H]21 ZINC000110693947 349762611 /nfs/dbraw/zinc/76/26/11/349762611.db2.gz WBFWSECKUOYFCO-IJLUTSLNSA-N 1 0 256.346 0.391 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1cccc(-n2cncn2)c1 ZINC000126111386 187218305 /nfs/dbraw/zinc/21/83/05/187218305.db2.gz RRQQUUHTLXKZNL-NSHDSACASA-N 1 0 271.324 0.701 50 0 CCAARO CN1CCO[C@@H](C[NH2+]Cc2cccc3c2OCCO3)C1 ZINC000112838755 349794346 /nfs/dbraw/zinc/79/43/46/349794346.db2.gz WEFXNVNQYCUIBT-ZDUSSCGKSA-N 1 0 278.352 0.878 50 0 CCAARO CCc1nn2c(nc(N3CC[NH2+]CC3)cc2=O)s1 ZINC000000213538 136379340 /nfs/dbraw/zinc/37/93/40/136379340.db2.gz WUYNDJNASMITGA-UHFFFAOYSA-N 1 0 265.342 0.123 50 0 in-vitro CCAARO CCOC[C@@H](O)C[NH+]1CCN(c2cccc(O)c2)CC1 ZINC000113499575 349813175 /nfs/dbraw/zinc/81/31/75/349813175.db2.gz GECCFFMNJFESMJ-HNNXBMFYSA-N 1 0 280.368 0.912 50 0 CCAARO CC(C)[NH2+]CC[C@@H]1CN(c2cnn(C)c(=O)c2)CCO1 ZINC000077425907 136508376 /nfs/dbraw/zinc/50/83/76/136508376.db2.gz UGLVZYNWGFGHLA-CYBMUJFWSA-N 1 0 280.372 0.374 50 0 CCAARO Cc1ccc(C[NH2+]CC2(C(N)=O)CCOCC2)o1 ZINC000086250761 179255555 /nfs/dbraw/zinc/25/55/55/179255555.db2.gz IYGKUZZZXNCIGA-UHFFFAOYSA-N 1 0 252.314 0.960 50 0 CCAARO CS(=O)(=O)NCCN1C[C@@H](C[NH3+])[C@H](c2ccccc2)C1 ZINC000261866757 137023324 /nfs/dbraw/zinc/02/33/24/137023324.db2.gz WXBGGCPJHGNNRC-KGLIPLIRSA-N 1 0 297.424 0.210 50 0 CCAARO Cc1noc2nc(C)cc(C(=O)NCC3C[NH2+]C3)c12 ZINC000262014891 137028224 /nfs/dbraw/zinc/02/82/24/137028224.db2.gz KXBJHEJKZVSSNY-UHFFFAOYSA-N 1 0 260.297 0.789 50 0 CCAARO C[NH+](C)CCCNS(=O)(=O)c1ccc(N)cc1 ZINC000002562575 347969007 /nfs/dbraw/zinc/96/90/07/347969007.db2.gz NTMILMJVFUKRJM-UHFFFAOYSA-N 1 0 257.359 0.499 50 0 CCAARO C[C@@H]1CN(CC(=O)NC(=O)NC2CC2)C[C@H](C)O1 ZINC000012689674 348020581 /nfs/dbraw/zinc/02/05/81/348020581.db2.gz KWPBDYAGGDBLMS-DTORHVGOSA-N 1 0 255.318 0.084 50 0 CCAARO Cc1ccc2nc(C[NH+]3CCC(O)CC3)cc(=O)n2c1 ZINC000012944635 348024223 /nfs/dbraw/zinc/02/42/23/348024223.db2.gz MGRWNISKGNIKOL-UHFFFAOYSA-N 1 0 273.336 0.960 50 0 CCAARO C[C@@H]([NH2+]C[C@H](O)CO)c1ccc(-n2ccnc2)cc1 ZINC000003422578 347983135 /nfs/dbraw/zinc/98/31/35/347983135.db2.gz IHVXEPXXCRHSJX-RISCZKNCSA-N 1 0 261.325 0.876 50 0 CCAARO C[NH2+]CC(=O)NCCc1ccc(OC)c(OC)c1 ZINC000019487525 348063833 /nfs/dbraw/zinc/06/38/33/348063833.db2.gz WKWLURIMYPNLHO-UHFFFAOYSA-N 1 0 252.314 0.582 50 0 CCAARO COc1ccccc1OC[C@@H](O)CN1CC[NH2+]CC1 ZINC000019668720 348066659 /nfs/dbraw/zinc/06/66/59/348066659.db2.gz HVPPJURUTODQOY-LBPRGKRZSA-N 1 0 266.341 0.340 50 0 CCAARO COc1ccccc1OC[C@H](O)CN1CC[NH2+]CC1 ZINC000019668722 348066679 /nfs/dbraw/zinc/06/66/79/348066679.db2.gz HVPPJURUTODQOY-GFCCVEGCSA-N 1 0 266.341 0.340 50 0 CCAARO COc1ccc(C[NH2+]C[C@H](O)c2nnn(C)n2)cc1OC ZINC000019691155 348067267 /nfs/dbraw/zinc/06/72/67/348067267.db2.gz QRHPCOZHJFSQPE-JTQLQIEISA-N 1 0 293.327 0.051 50 0 CCAARO C[NH+]1CCN(C[C@H](O)COc2ccccc2)CC1 ZINC000019805903 348070837 /nfs/dbraw/zinc/07/08/37/348070837.db2.gz STFMPAUQEZXGJC-ZDUSSCGKSA-N 1 0 250.342 0.674 50 0 CCAARO O=C(c1ccc(N2CCOCC2)cc1)N1C[C@@H]2C[C@H]1C[NH2+]2 ZINC000020542022 348077940 /nfs/dbraw/zinc/07/79/40/348077940.db2.gz KLHCMHALUCMJLH-ZFWWWQNUSA-N 1 0 287.363 0.710 50 0 CCAARO COc1cccc(OC[C@@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019363166 348059613 /nfs/dbraw/zinc/05/96/13/348059613.db2.gz KAHPNLALOAEZQW-ZDUSSCGKSA-N 1 0 280.368 0.682 50 0 CCAARO CC1C[C@@](O)(c2ccccc2)[C@H](N2CCOCC2)[N+]1=O ZINC000019324494 348060126 /nfs/dbraw/zinc/06/01/26/348060126.db2.gz FEGKNQQSTLDZBN-HUUCEWRRSA-N 1 0 276.336 0.907 50 0 CCAARO Cc1nn(C)c(C)c1CN1CC[N@H+](C)[C@@H](CCO)C1 ZINC000032573239 348135110 /nfs/dbraw/zinc/13/51/10/348135110.db2.gz JFNOURWRQXSYJK-ZDUSSCGKSA-N 1 0 266.389 0.535 50 0 CCAARO Cc1csc2ncn(CCN3CC[NH2+]CC3)c(=O)c12 ZINC000032577655 348135155 /nfs/dbraw/zinc/13/51/55/348135155.db2.gz AXTUEILHGIULMP-UHFFFAOYSA-N 1 0 278.381 0.672 50 0 CCAARO [NH3+][C@H](CNS(=O)(=O)c1cc[nH]c1)c1ccccc1 ZINC000036297548 348165268 /nfs/dbraw/zinc/16/52/68/348165268.db2.gz TXAPHUUSMQXUKF-GFCCVEGCSA-N 1 0 265.338 0.993 50 0 CCAARO C[C@@H]1C[C@H](C)C[N@@H+](CCNC(=O)Cn2ccccc2=O)C1 ZINC000036391931 348166747 /nfs/dbraw/zinc/16/67/47/348166747.db2.gz JIRBYXDRSIMPDD-OKILXGFUSA-N 1 0 291.395 0.942 50 0 CCAARO COc1cccc(C(=O)N2CCO[C@H](C[NH3+])C2)c1OC ZINC000041161887 348249480 /nfs/dbraw/zinc/24/94/80/348249480.db2.gz KBGFOVREGVUGJE-SNVBAGLBSA-N 1 0 280.324 0.504 50 0 CCAARO Cc1cccc(OCCNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000042897741 348300727 /nfs/dbraw/zinc/30/07/27/348300727.db2.gz WTYXLBHURXZMIV-YPMHNXCESA-N 1 0 264.325 0.213 50 0 CCAARO c1cn(C[C@@H]2CCC[N@@H+](CCn3cncn3)C2)cn1 ZINC000043027871 348303990 /nfs/dbraw/zinc/30/39/90/348303990.db2.gz XRPJQNSZGVFVLQ-CYBMUJFWSA-N 1 0 260.345 0.887 50 0 CCAARO C[N@H+](CC[C@H]1CCCCO1)CC(=O)N1CCOCC1 ZINC000347397325 137334495 /nfs/dbraw/zinc/33/44/95/137334495.db2.gz FQJLOTCJNHGWIB-CYBMUJFWSA-N 1 0 270.373 0.736 50 0 CCAARO O=C(C[N@H+]1CCC[C@H]1CO)NCc1ccccc1F ZINC000050114899 348467316 /nfs/dbraw/zinc/46/73/16/348467316.db2.gz HJHRJKJWFQTQBT-LBPRGKRZSA-N 1 0 266.316 0.899 50 0 CCAARO [NH3+]C[C@H]1CCN(S(=O)(=O)c2cccc(F)c2)C1 ZINC000050246501 348472102 /nfs/dbraw/zinc/47/21/02/348472102.db2.gz HJZVABYTVUAIJS-SECBINFHSA-N 1 0 258.318 0.795 50 0 CCAARO C[NH+]1CCN(c2nc3ccccc3c(CC(N)=O)n2)CC1 ZINC000052537254 348510741 /nfs/dbraw/zinc/51/07/41/348510741.db2.gz PKFAHULQLFABAC-UHFFFAOYSA-N 1 0 285.351 0.409 50 0 CCAARO C[NH+]1CCC(n2c(=O)[nH]c3ccccc3c2=O)CC1 ZINC000057536092 348611304 /nfs/dbraw/zinc/61/13/04/348611304.db2.gz SKMNHFJGKXXCHP-UHFFFAOYSA-N 1 0 259.309 0.957 50 0 CCAARO C[C@@H](CNC(=O)c1nccnc1N)[N@@H+]1CCC[C@H](C)C1 ZINC000057309679 348606829 /nfs/dbraw/zinc/60/68/29/348606829.db2.gz WITCSNBIPQVPPR-QWRGUYRKSA-N 1 0 277.372 0.909 50 0 CCAARO CCn1nc(C)c(C[N@H+](CC)C[C@@H](O)CO)c1C ZINC000055183255 348572063 /nfs/dbraw/zinc/57/20/63/348572063.db2.gz KVKBUIMJLHLAGT-GFCCVEGCSA-N 1 0 255.362 0.695 50 0 CCAARO Cc1ccc(C)c([C@H](C)[NH2+]CC(=O)N2CCNC(=O)C2)c1 ZINC000057591393 348612732 /nfs/dbraw/zinc/61/27/32/348612732.db2.gz DVQFHMOBRHLQRL-ZDUSSCGKSA-N 1 0 289.379 0.912 50 0 CCAARO COc1ccc(CCN2CC[NH+](CCC(N)=O)CC2)cc1 ZINC000058209716 348623230 /nfs/dbraw/zinc/62/32/30/348623230.db2.gz VGPVQKGALPUYIN-UHFFFAOYSA-N 1 0 291.395 0.731 50 0 CCAARO c1cc2ncc(C[NH2+]CCNc3ncccn3)cn2n1 ZINC000058343351 348625788 /nfs/dbraw/zinc/62/57/88/348625788.db2.gz PDCFRXORHHHERU-UHFFFAOYSA-N 1 0 269.312 0.721 50 0 CCAARO CNC(=O)CCC[NH2+]Cc1c(C)nn(C)c1N(C)C ZINC000065474730 348718192 /nfs/dbraw/zinc/71/81/92/348718192.db2.gz QMDADTIHUVJPNN-UHFFFAOYSA-N 1 0 267.377 0.410 50 0 CCAARO CCOCCO[C@@H](C)C(=O)NC[C@@H]1CC[N@H+](C)C1 ZINC000065516446 348720180 /nfs/dbraw/zinc/72/01/80/348720180.db2.gz HIGUVKIQIXCSFY-RYUDHWBXSA-N 1 0 258.362 0.496 50 0 CCAARO C[C@H](COc1ccccc1)[NH2+]CCN(C)S(C)(=O)=O ZINC000065526915 348720364 /nfs/dbraw/zinc/72/03/64/348720364.db2.gz LTCQYJBORKBHKL-GFCCVEGCSA-N 1 0 286.397 0.935 50 0 CCAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1coc(C(C)C)n1 ZINC000067514409 348776818 /nfs/dbraw/zinc/77/68/18/348776818.db2.gz KFEVIPCJZVSTDM-JQWIXIFHSA-N 1 0 280.372 0.836 50 0 CCAARO Cc1nc(CC[NH3+])cc(N2CCCC[C@@H]2CC(N)=O)n1 ZINC000067674761 348781608 /nfs/dbraw/zinc/78/16/08/348781608.db2.gz IVWZVRSIGJZIQG-GFCCVEGCSA-N 1 0 277.372 0.521 50 0 CCAARO Cc1cc2ncc(C(=O)N[C@@H]3CC[C@@H]([NH3+])C3)c(N)n2n1 ZINC000067788302 348784875 /nfs/dbraw/zinc/78/48/75/348784875.db2.gz QUTXPYQIIBEIFI-RKDXNWHRSA-N 1 0 274.328 0.230 50 0 CCAARO O=C(CO)NC[C@H]1CC[N@H+](Cc2ccccc2F)C1 ZINC000067867804 348787983 /nfs/dbraw/zinc/78/79/83/348787983.db2.gz YNFLXMFYIDZDMH-LLVKDONJSA-N 1 0 266.316 0.756 50 0 CCAARO CCC(CO)(CO)C(=O)N1CCC[C@]2(CC[N@H+](C)C2)C1 ZINC000067894076 348789112 /nfs/dbraw/zinc/78/91/12/348789112.db2.gz RHANVRMUUJWZHR-CQSZACIVSA-N 1 0 284.400 0.312 50 0 CCAARO NC(=O)CC1CCN(c2ncnc3c2CC[NH2+]C3)CC1 ZINC000067955277 348791121 /nfs/dbraw/zinc/79/11/21/348791121.db2.gz QETRXLJOGCPABD-UHFFFAOYSA-N 1 0 275.356 0.214 50 0 CCAARO C[C@@H]1CN(C[C@@H]2CCC[N@@H+]2CC(=O)NC2CC2)C[C@H](C)O1 ZINC000066378182 348740709 /nfs/dbraw/zinc/74/07/09/348740709.db2.gz UOPWRSSNPLZIBD-GUTXKFCHSA-N 1 0 295.427 0.839 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]CCCN1CCCC1=O ZINC000069349924 348841951 /nfs/dbraw/zinc/84/19/51/348841951.db2.gz ZLZWQQFERYGRDA-GFCCVEGCSA-N 1 0 250.346 0.874 50 0 CCAARO Cc1ccc(O)c(C[NH2+]C[C@H]2CN(C)CCO2)n1 ZINC000069377678 348842975 /nfs/dbraw/zinc/84/29/75/348842975.db2.gz IOUZLCDOEXDFCT-NSHDSACASA-N 1 0 251.330 0.516 50 0 CCAARO Cc1cc(NC(=O)[C@H](C)[NH2+][C@@H]2CCc3ncnn3C2)no1 ZINC000069534770 348851528 /nfs/dbraw/zinc/85/15/28/348851528.db2.gz YKKNDWWCNHNZRT-VHSXEESVSA-N 1 0 290.327 0.506 50 0 CCAARO CCOc1ncccc1C(=O)NC[C@H]1C[N@H+](C)CCN1C ZINC000069616934 348855395 /nfs/dbraw/zinc/85/53/95/348855395.db2.gz QZQFFWGHDZPNKN-LBPRGKRZSA-N 1 0 292.383 0.456 50 0 CCAARO Cc1cc(NC(=O)CCN2CC[NH+](C[C@H](C)O)CC2)no1 ZINC000069842380 348863508 /nfs/dbraw/zinc/86/35/08/348863508.db2.gz KVCXNRSTKTZIEC-NSHDSACASA-N 1 0 296.371 0.310 50 0 CCAARO CC(C)[N@@H+](CC(=O)NCc1ccccn1)C[C@@H](C)O ZINC000069879520 348865171 /nfs/dbraw/zinc/86/51/71/348865171.db2.gz ICPUYDLXSNAUTI-GFCCVEGCSA-N 1 0 265.357 0.789 50 0 CCAARO C[NH+](C)CCNC(=O)C[C@H](O)C(Cl)(Cl)Cl ZINC000071771549 348910815 /nfs/dbraw/zinc/91/08/15/348910815.db2.gz RORCYAUIGXZANC-LURJTMIESA-N 1 0 277.579 0.785 50 0 CCAARO CN(Cc1cccs1)C(=O)C[NH2+]C[C@H]1CN(C)CCO1 ZINC000072267971 348918051 /nfs/dbraw/zinc/91/80/51/348918051.db2.gz ZUBBEQCQHVGKMK-LBPRGKRZSA-N 1 0 297.424 0.627 50 0 CCAARO COc1ncnc(N)c1C[NH2+]CC[C@H]1CCCO1 ZINC000072312299 348921393 /nfs/dbraw/zinc/92/13/93/348921393.db2.gz HMANPXUAMOLWBV-SECBINFHSA-N 1 0 252.318 0.726 50 0 CCAARO O=C1CNC(=O)N1CC[N@@H+]1CCCC[C@@H]1Cn1cccn1 ZINC000075131834 349024308 /nfs/dbraw/zinc/02/43/08/349024308.db2.gz YWTUTAYCZCRIBB-GFCCVEGCSA-N 1 0 291.355 0.289 50 0 CCAARO C[C@H](CNc1ncnc2nc[nH]c21)C[NH+]1CCOCC1 ZINC000077995472 349127155 /nfs/dbraw/zinc/12/71/55/349127155.db2.gz PQIBIHDEUIKNKJ-SNVBAGLBSA-N 1 0 276.344 0.733 50 0 CCAARO C[NH+](C)CCNC(=O)CCc1nc2cccnc2[nH]1 ZINC000079496820 349179466 /nfs/dbraw/zinc/17/94/66/349179466.db2.gz PIFCEHPZVQMSGU-UHFFFAOYSA-N 1 0 261.329 0.568 50 0 CCAARO CN(CC[NH+](C)C)S(=O)(=O)CC1CCOCC1 ZINC000081061188 349244187 /nfs/dbraw/zinc/24/41/87/349244187.db2.gz KZKHEOVQOAFZGI-UHFFFAOYSA-N 1 0 264.391 0.236 50 0 CCAARO CSCCC(=O)N1CC[NH+]([C@H]2CCC[C@@H]2O)CC1 ZINC000083990597 349313571 /nfs/dbraw/zinc/31/35/71/349313571.db2.gz AAGDLRVHJFMHGR-RYUDHWBXSA-N 1 0 272.414 0.797 50 0 CCAARO CC(C)CNC(=O)[C@H](C)N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000084544291 349323103 /nfs/dbraw/zinc/32/31/03/349323103.db2.gz ASIVYRRXNYXOHD-LSDHHAIUSA-N 1 0 297.443 0.801 50 0 CCAARO Cc1n[nH]cc1S(=O)(=O)N[C@@H]1CCCC[C@@H]1C[NH3+] ZINC000089108122 349374830 /nfs/dbraw/zinc/37/48/30/349374830.db2.gz GHGNKHGAVRUHKX-NXEZZACHSA-N 1 0 272.374 0.514 50 0 CCAARO COC[C@@H]1CCC[N@H+](CCCOC(=O)NC(N)=O)C1 ZINC000089409921 349384161 /nfs/dbraw/zinc/38/41/61/349384161.db2.gz FFBABHPJUZQAQK-SNVBAGLBSA-N 1 0 273.333 0.540 50 0 CCAARO COCCC[N@@H+]1C[C@@H](C)[C@@H](N2CCCN(C(C)=O)CC2)C1 ZINC000089937239 349415177 /nfs/dbraw/zinc/41/51/77/349415177.db2.gz XDXCPHUFXXUFTA-ZBFHGGJFSA-N 1 0 297.443 0.897 50 0 CCAARO CC(C)[C@H]1CN(c2nc(C(N)=O)cs2)C[C@@H]1[NH3+] ZINC000091321045 180133844 /nfs/dbraw/zinc/13/38/44/180133844.db2.gz JJEMUCVKIYAGOG-SFYZADRCSA-N 1 0 254.359 0.662 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CN(C)c2ccncn2)C1 ZINC000091325798 180135190 /nfs/dbraw/zinc/13/51/90/180135190.db2.gz HXBMWGXPWAIPKH-LBPRGKRZSA-N 1 0 250.346 0.881 50 0 CCAARO Cn1c(Cn2cccn2)nnc1[C@H]1CCC[N@H+](C)C1 ZINC000091644787 180215019 /nfs/dbraw/zinc/21/50/19/180215019.db2.gz MFRWTEZAQATIMP-NSHDSACASA-N 1 0 260.345 0.869 50 0 CCAARO CC[C@@H](C(=O)NCCCN1CC[NH+](C)CC1)n1cccn1 ZINC000091646057 180215640 /nfs/dbraw/zinc/21/56/40/180215640.db2.gz CRWRHZQDBMCRDZ-AWEZNQCLSA-N 1 0 293.415 0.588 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)C1 ZINC000132669116 350313745 /nfs/dbraw/zinc/31/37/45/350313745.db2.gz BRJQHHDDTNVFHL-OAHLLOKOSA-N 1 0 289.379 0.692 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2cc(C(N)=O)cs2)C1 ZINC000133989334 350351066 /nfs/dbraw/zinc/35/10/66/350351066.db2.gz IQUHPFFOHQYACW-SECBINFHSA-N 1 0 267.354 0.671 50 0 CCAARO C[C@@H](C(=O)NCC[N@H+]1C[C@H](C)C[C@H](C)C1)n1cncn1 ZINC000106625076 186129571 /nfs/dbraw/zinc/12/95/71/186129571.db2.gz SVJLQVMVEHPQSJ-XQQFMLRXSA-N 1 0 279.388 0.933 50 0 CCAARO CC[C@H]1CN(C(=O)C2(OC)CC[NH2+]CC2)CCO1 ZINC000150903156 350486789 /nfs/dbraw/zinc/48/67/89/350486789.db2.gz NAVSMVZUQIMUDW-NSHDSACASA-N 1 0 256.346 0.392 50 0 CCAARO Cc1cccc(NC(=O)[C@H]2CCC[N@@H+]([C@H](C)C(N)=O)C2)n1 ZINC000106825629 186137625 /nfs/dbraw/zinc/13/76/25/186137625.db2.gz ZNRUJUUVASJXKP-NEPJUHHUSA-N 1 0 290.367 0.914 50 0 CCAARO C[C@H](OC[C@@H]1CCCO1)C(=O)N1C[C@@H](C)[C@@H]([NH+](C)C)C1 ZINC000107057235 186157473 /nfs/dbraw/zinc/15/74/73/186157473.db2.gz JFLMOEKXVGZYCZ-RFGFWPKPSA-N 1 0 284.400 0.979 50 0 CCAARO CN(CC[NH3+])S(=O)(=O)c1cccc2ncccc21 ZINC000163212402 350762870 /nfs/dbraw/zinc/76/28/70/350762870.db2.gz JUCJGLYHYNQQGF-UHFFFAOYSA-N 1 0 265.338 0.814 50 0 CCAARO O=C([C@@H]1C[NH2+]C[C@H]1c1ccncc1)N1CCOCC1 ZINC000169792454 350840834 /nfs/dbraw/zinc/84/08/34/350840834.db2.gz APPAFFADYOVYRO-QWHCGFSZSA-N 1 0 261.325 0.243 50 0 CCAARO CC(C)(O)CNC(=O)[C@H]1COCCN1CC1CCC1 ZINC000170083343 350842108 /nfs/dbraw/zinc/84/21/08/350842108.db2.gz LVGWKSGJCOSGAX-GFCCVEGCSA-N 1 0 270.373 0.374 50 0 CCAARO CC(=O)NC[C@H]1CN(c2nc3ccccc3[nH]2)CCO1 ZINC000170591112 350845794 /nfs/dbraw/zinc/84/57/94/350845794.db2.gz MDVGTGQJVABGRX-NSHDSACASA-N 1 0 274.324 0.904 50 0 CCAARO C[C@@H](C[NH3+])N(C)S(=O)(=O)Cc1ccc(Cl)nc1 ZINC000170684806 350852674 /nfs/dbraw/zinc/85/26/74/350852674.db2.gz LTEJLEWBZFEAIP-QMMMGPOBSA-N 1 0 277.777 0.844 50 0 CCAARO CCCN(C(=O)c1c[nH]c(=O)cc1C)[C@@H]1CC[NH2+]C1 ZINC000178929427 351253996 /nfs/dbraw/zinc/25/39/96/351253996.db2.gz UIOWONHBHVRJHT-LLVKDONJSA-N 1 0 263.341 0.897 50 0 CCAARO CO[C@@H]1C[NH2+][C@@H](C(=O)N2CC[C@@H]3OCCC[C@@H]3C2)C1 ZINC000189297899 351666130 /nfs/dbraw/zinc/66/61/30/351666130.db2.gz SJJBDRRHQOUVSB-XQHKEYJVSA-N 1 0 268.357 0.391 50 0 CCAARO CC(C)[C@@](C)(O)CNS(=O)(=O)CC[NH+]1CCCC1 ZINC000192700260 351794671 /nfs/dbraw/zinc/79/46/71/351794671.db2.gz JRGXKEMKCBEKGK-LBPRGKRZSA-N 1 0 278.418 0.409 50 0 CCAARO Cc1cc(C)n(CC(=O)N2CC[C@H]3CC[C@@H](C2)[NH2+]3)n1 ZINC000122354897 187028204 /nfs/dbraw/zinc/02/82/04/187028204.db2.gz NAXLCBMNIRRCCU-OLZOCXBDSA-N 1 0 262.357 0.853 50 0 CCAARO C(C[NH+]1CCCCC1)N1CCOC[C@]12CCOC2 ZINC000193730678 351842635 /nfs/dbraw/zinc/84/26/35/351842635.db2.gz FMKYKNGMSYVUBA-CQSZACIVSA-N 1 0 254.374 0.964 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(C(=O)Cc2ccncc2)[C@H](C)C1 ZINC000194012296 351851135 /nfs/dbraw/zinc/85/11/35/351851135.db2.gz TYLWOBCBHBVPJA-CHWSQXEVSA-N 1 0 277.368 0.538 50 0 CCAARO CNC(=O)NC(=O)[C@H](C)[N@@H+]1CCC[C@@H](COC)C1 ZINC000195530221 351917338 /nfs/dbraw/zinc/91/73/38/351917338.db2.gz PNMBIVVECUFCCT-VHSXEESVSA-N 1 0 257.334 0.189 50 0 CCAARO CN(C)c1ccc(CN2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)cn1 ZINC000215818139 351937790 /nfs/dbraw/zinc/93/77/90/351937790.db2.gz SGIJCVRPTPFRKQ-GJZGRUSLSA-N 1 0 290.411 0.789 50 0 CCAARO O=C(NC1CC[NH+](C2CCOCC2)CC1)c1cn[nH]c1 ZINC000216180295 351939888 /nfs/dbraw/zinc/93/98/88/351939888.db2.gz YSCDQEOWFFAWQW-UHFFFAOYSA-N 1 0 278.356 0.783 50 0 CCAARO C[N@@H+](Cc1cccc(OCC(N)=O)c1)C[C@H]1COCCO1 ZINC000216257550 351940947 /nfs/dbraw/zinc/94/09/47/351940947.db2.gz NXYMOQCWFGEYEE-AWEZNQCLSA-N 1 0 294.351 0.398 50 0 CCAARO CN(C)C(=O)CN1CC[C@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195301468 351909085 /nfs/dbraw/zinc/90/90/85/351909085.db2.gz RZIBWDVUICADBR-OAHLLOKOSA-N 1 0 290.411 0.924 50 0 CCAARO COCc1nc2n(n1)CCC[C@@H]2[NH2+][C@@H]1CN2CC[C@H]1C2 ZINC000225510321 352008480 /nfs/dbraw/zinc/00/84/80/352008480.db2.gz RHSDHWYMNHMHDG-SDDRHHMPSA-N 1 0 277.372 0.553 50 0 CCAARO O=C(NCCc1ccc(Cl)s1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000226318570 352022827 /nfs/dbraw/zinc/02/28/27/352022827.db2.gz XCNAAYBMIUBPIY-IONNQARKSA-N 1 0 274.773 0.783 50 0 CCAARO C[C@@H](C(=O)N1CCCC1)[N@@H+]1CCC[C@@H](C(=O)NC2CC2)C1 ZINC000229239594 352088921 /nfs/dbraw/zinc/08/89/21/352088921.db2.gz RFZJVVCBKUXZJZ-QWHCGFSZSA-N 1 0 293.411 0.988 50 0 CCAARO CC[N@H+]1C[C@H](NS(=O)(=O)c2cncc(F)c2)[C@@H](C)C1 ZINC000229310924 352089511 /nfs/dbraw/zinc/08/95/11/352089511.db2.gz FKOPLBWSAGAWTA-CABZTGNLSA-N 1 0 287.360 0.839 50 0 CCAARO O=C(CCn1cncn1)N[C@@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000229384002 352090914 /nfs/dbraw/zinc/09/09/14/352090914.db2.gz BHKDSUSDBPDRFN-NEPJUHHUSA-N 1 0 263.345 0.411 50 0 CCAARO COc1ccc(CC(=O)N2CC[C@@H]([NH3+])C2)cc1F ZINC000132222699 187615730 /nfs/dbraw/zinc/61/57/30/187615730.db2.gz HUPZVBPYFDEBHL-SNVBAGLBSA-N 1 0 252.289 0.936 50 0 CCAARO COC[C@H](C)OC[C@H](O)C[N@@H+]1CCC[C@@H]1C[C@@H](C)O ZINC000234818830 352172935 /nfs/dbraw/zinc/17/29/35/352172935.db2.gz GMLWGPDNDMDSSC-XJFOESAGSA-N 1 0 275.389 0.634 50 0 CCAARO C[NH2+]C[C@H](C)C(=O)N1CCC[C@@H]1CN1C[C@@H](C)O[C@@H](C)C1 ZINC000237290315 352258832 /nfs/dbraw/zinc/25/88/32/352258832.db2.gz OTRRVZXZVUYNBP-BYNSBNAKSA-N 1 0 297.443 0.942 50 0 CCAARO C[NH2+]C[C@H](C)C(=O)N1CCO[C@@](C)(c2cnn(C)c2)C1 ZINC000237303185 352259662 /nfs/dbraw/zinc/25/96/62/352259662.db2.gz QEOSQRXJRCNCMZ-SMDDNHRTSA-N 1 0 280.372 0.350 50 0 CCAARO COCCOc1ccc(C(=O)N2CC[C@H]([NH3+])C2)cc1 ZINC000237141065 352246634 /nfs/dbraw/zinc/24/66/34/352246634.db2.gz GUFCIEMGYWKXFF-LBPRGKRZSA-N 1 0 264.325 0.885 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)N1C[C@@H](C)OC[C@@H]1C ZINC000237155603 352247045 /nfs/dbraw/zinc/24/70/45/352247045.db2.gz PSWBRSRIYCXZDN-TUAOUCFPSA-N 1 0 291.417 0.024 50 0 CCAARO C[NH2+]CC(=O)N1CCO[C@H](c2ccccc2F)C1 ZINC000237206124 352252834 /nfs/dbraw/zinc/25/28/34/352252834.db2.gz CEHDWJLERJBSJK-LBPRGKRZSA-N 1 0 252.289 0.945 50 0 CCAARO COCCCNC(=O)CN1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@H]2C1 ZINC000245289680 352316974 /nfs/dbraw/zinc/31/69/74/352316974.db2.gz DLCBXIADOXVDDX-QLFBSQMISA-N 1 0 295.427 0.555 50 0 CCAARO COC(=O)[C@@H]1[C@@H]2CCC[N@@H+]2C(C)(C)[C@H]1C(=O)OC ZINC000239402686 352303412 /nfs/dbraw/zinc/30/34/12/352303412.db2.gz QZOLDQZLTJTYLN-IVZWLZJFSA-N 1 0 255.314 0.821 50 0 CCAARO c1cnn(CCC[NH+]2CCN(c3nc[nH]n3)CC2)c1 ZINC000244734700 352311594 /nfs/dbraw/zinc/31/15/94/352311594.db2.gz NKFXUKIDCKWSKS-UHFFFAOYSA-N 1 0 261.333 0.214 50 0 CCAARO Cc1csc(CN2CCN([C@H]3CC[NH2+]C3)CC2)n1 ZINC000244718847 352311847 /nfs/dbraw/zinc/31/18/47/352311847.db2.gz LRYLAUIIDPFHGQ-LBPRGKRZSA-N 1 0 266.414 0.931 50 0 CCAARO Cn1ccc(NC(=O)CN(Cc2cnn(C)c2)C2CC2)n1 ZINC000244795627 352313058 /nfs/dbraw/zinc/31/30/58/352313058.db2.gz RKHIGBKJBYIEAB-UHFFFAOYSA-N 1 0 288.355 0.757 50 0 CCAARO CC(=O)N1CSC[C@@H]1C(=O)N1C[C@@H](C)[NH2+][C@H](C)C1 ZINC000247296091 352408237 /nfs/dbraw/zinc/40/82/37/352408237.db2.gz OHMNGQXFDHOEOH-FXPVBKGRSA-N 1 0 271.386 0.117 50 0 CCAARO Cc1nccn1CCC(=O)NCC1CC[NH2+]CC1 ZINC000252485487 352516363 /nfs/dbraw/zinc/51/63/63/352516363.db2.gz GWLYHHMSORKHIC-UHFFFAOYSA-N 1 0 250.346 0.697 50 0 CCAARO C[C@@H]1C[N@H+](C)C[C@H]1NS(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000257366332 352553614 /nfs/dbraw/zinc/55/36/14/352553614.db2.gz SJVIVUUHNRTLEX-YVECIDJPSA-N 1 0 289.445 0.749 50 0 CCAARO C[NH2+]C[C@H](C)C(=O)N1CCC[C@@H]1CN1C[C@H](C)O[C@@H](C)C1 ZINC000263270206 352592546 /nfs/dbraw/zinc/59/25/46/352592546.db2.gz OTRRVZXZVUYNBP-ZQDZILKHSA-N 1 0 297.443 0.942 50 0 CCAARO Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CC[NH2+][C@@H](C)C1 ZINC000155141243 188186383 /nfs/dbraw/zinc/18/63/83/188186383.db2.gz KXASOOGFEDTFIB-NSHDSACASA-N 1 0 296.392 0.832 50 0 CCAARO COc1ccc(CCCN(C)C(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000277763489 353263901 /nfs/dbraw/zinc/26/39/01/353263901.db2.gz ZIPIPTNUPLBRFH-DZGCQCFKSA-N 1 0 292.379 0.809 50 0 CCAARO NC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H]([NH3+])C2)cc1 ZINC000158203150 188363591 /nfs/dbraw/zinc/36/35/91/188363591.db2.gz NRLFEMILSTVKPE-LJLILKBBSA-N 1 0 273.336 0.748 50 0 CCAARO O=C(NC[C@H](O)c1ccccc1Cl)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000299747977 354044623 /nfs/dbraw/zinc/04/46/23/354044623.db2.gz FQXKUAKRMBIXFE-FXAINCCUSA-N 1 0 284.743 0.212 50 0 CCAARO COCCNC(=O)c1nn(CCC(C)C)c2c1C[NH2+]CC2 ZINC000299764512 354048968 /nfs/dbraw/zinc/04/89/68/354048968.db2.gz ILCPRGDJVSUYJZ-UHFFFAOYSA-N 1 0 294.399 0.951 50 0 CCAARO Cn1cnc(C(=O)N2CCC[C@](CO)(C[NH+](C)C)C2)c1 ZINC000299793120 354053683 /nfs/dbraw/zinc/05/36/83/354053683.db2.gz KBVRLGIDTXMOAZ-AWEZNQCLSA-N 1 0 280.372 0.196 50 0 CCAARO C[C@H]1C[N@@H+](C2CCOCC2)CCN1C(=O)c1cncn1C ZINC000332418516 354666389 /nfs/dbraw/zinc/66/63/89/354666389.db2.gz DJYXOTPMCYPZNW-LBPRGKRZSA-N 1 0 292.383 0.745 50 0 CCAARO CC(C)S(=O)(=O)CC(=O)NC[C@@H]1[NH2+]CCC[C@@H]1C ZINC000390834638 357744630 /nfs/dbraw/zinc/74/46/30/357744630.db2.gz KCZHBYYUWPQTJD-QWRGUYRKSA-N 1 0 276.402 0.314 50 0 CCAARO O=C(C1CCCC1)N1C[C@@H](CO)C2(C1)CC[NH2+]CC2 ZINC000409419530 358110992 /nfs/dbraw/zinc/11/09/92/358110992.db2.gz SONWEIMRXJFREI-ZDUSSCGKSA-N 1 0 266.385 0.997 50 0 CCAARO CCS(=O)(=O)NC[C@@H](C)[NH2+]Cc1cc(C2CC2)n[nH]1 ZINC000584891734 359232036 /nfs/dbraw/zinc/23/20/36/359232036.db2.gz NEKAVKRJOCMGJN-SECBINFHSA-N 1 0 286.401 0.705 50 0 CCAARO CC(C)C(=O)NCC(=O)N(C)C[C@@H]1CC[N@H+](C)C1(C)C ZINC000584896854 359237119 /nfs/dbraw/zinc/23/71/19/359237119.db2.gz NEDQMHJBWZPNMO-LBPRGKRZSA-N 1 0 283.416 0.947 50 0 CCAARO CCOCCC(=O)N1CC[C@@H](N2CC[NH+](C)CC2)C1 ZINC000584901414 359242032 /nfs/dbraw/zinc/24/20/32/359242032.db2.gz ZZDDJELVYSAVBO-CYBMUJFWSA-N 1 0 269.389 0.261 50 0 CCAARO O=C(N[C@H]1C[NH2+]CC[C@H]1CO)OCc1ccccc1 ZINC000584904630 359245134 /nfs/dbraw/zinc/24/51/34/359245134.db2.gz PPUYMKVLQPLGDY-STQMWFEESA-N 1 0 264.325 0.883 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cccnc1NC ZINC000584884435 359223271 /nfs/dbraw/zinc/22/32/71/359223271.db2.gz APNZBUMKMMKRDT-RYUDHWBXSA-N 1 0 278.356 0.572 50 0 CCAARO CCOC(=O)N1CC[C@@H]([NH2+]CCc2ncnn2C)C1 ZINC000584884960 359223951 /nfs/dbraw/zinc/22/39/51/359223951.db2.gz RVBDSAJQFJFEPT-SNVBAGLBSA-N 1 0 267.333 0.178 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1ccncc1 ZINC000299792889 200875782 /nfs/dbraw/zinc/87/57/82/200875782.db2.gz HCMUSMXWLYIXFA-KBPBESRZSA-N 1 0 276.384 0.852 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C/C=C/c1ccccc1 ZINC000299795025 200876061 /nfs/dbraw/zinc/87/60/61/200876061.db2.gz KENQSLPSFXCXDP-NSDHSQQOSA-N 1 0 259.353 0.847 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CC[C@H](Cc2ccccc2)C1 ZINC000299748704 200856980 /nfs/dbraw/zinc/85/69/80/200856980.db2.gz HXIZJPPQYKAPBM-KFWWJZLASA-N 1 0 274.364 0.800 50 0 CCAARO COc1ccc(CCCN(C)C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000299753786 200857674 /nfs/dbraw/zinc/85/76/74/200857674.db2.gz ZIPIPTNUPLBRFH-HIFRSBDPSA-N 1 0 292.379 0.809 50 0 CCAARO c1cnnc(NC2CC[NH+](C[C@@H]3CCOC3)CC2)c1 ZINC000330365173 202731299 /nfs/dbraw/zinc/73/12/99/202731299.db2.gz HBBGOMWUQQCPIC-LBPRGKRZSA-N 1 0 262.357 0.811 50 0 CCAARO O=C(NC1CC[NH+](C2CCOCC2)CC1)c1cnc[nH]1 ZINC000244742235 189910982 /nfs/dbraw/zinc/91/09/82/189910982.db2.gz OEFHPDDQIYNQTR-UHFFFAOYSA-N 1 0 278.356 0.783 50 0 CCAARO CC(C)[N@@H+]1CCCN(CCn2cc[nH]c2=O)CC1 ZINC000244858503 189913152 /nfs/dbraw/zinc/91/31/52/189913152.db2.gz VMJUHWVCQXSEGQ-UHFFFAOYSA-N 1 0 252.362 0.593 50 0 CCAARO NC(=[NH2+])c1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000036161913 295006670 /nfs/dbraw/zinc/00/66/70/295006670.db2.gz KZHUAIDLVJZQGP-UHFFFAOYSA-N 1 0 253.327 0.205 50 0 CCAARO C[C@H]([NH3+])C(=O)N[C@@](C)(C(N)=O)c1cccc(Cl)c1 ZINC000262480124 190055917 /nfs/dbraw/zinc/05/59/17/190055917.db2.gz RISWFWIQXGRIKL-JVXZTZIISA-N 1 0 269.732 0.504 50 0 CCAARO Cc1ccnc2nc(C(=O)N3CC[NH2+][C@H](C)[C@H]3C)nn21 ZINC000262809805 190063309 /nfs/dbraw/zinc/06/33/09/190063309.db2.gz QTQKAVCFPLLMPR-NXEZZACHSA-N 1 0 274.328 0.255 50 0 CCAARO Cc1ccnc2nc(C(=O)N3CC[NH2+][C@@H](C)[C@@H]3C)nn21 ZINC000262809806 190063369 /nfs/dbraw/zinc/06/33/69/190063369.db2.gz QTQKAVCFPLLMPR-UWVGGRQHSA-N 1 0 274.328 0.255 50 0 CCAARO O=C1[C@H]2CCCN2C(=O)[C@@H]2C[C@H]([NH2+]Cc3ccccc3)CN12 ZINC000014745586 285008257 /nfs/dbraw/zinc/00/82/57/285008257.db2.gz BBDHDCDJMIIISV-ZNMIVQPWSA-N 1 0 299.374 0.750 50 0 CCAARO CCC[C@@H]([NH3+])C(=O)N[C@@H](CCSC)C(=O)OC ZINC000002172695 388755785 /nfs/dbraw/zinc/75/57/85/388755785.db2.gz VBKZYWWMOVNWTB-BDAKNGLRSA-N 1 0 262.375 0.525 50 0 CCAARO Cn1c2ccccc2cc(CN2CC[NH2+]CC2)c1=O ZINC000019370157 388793523 /nfs/dbraw/zinc/79/35/23/388793523.db2.gz HEGYDBJJTRZJRT-UHFFFAOYSA-N 1 0 257.337 0.944 50 0 CCAARO CC[N@@H+]1CCC[C@](C)(C(=O)NCc2cc(=O)[nH]cn2)C1 ZINC000023310923 388802760 /nfs/dbraw/zinc/80/27/60/388802760.db2.gz GUGIGNPAYVOXKM-AWEZNQCLSA-N 1 0 278.356 0.508 50 0 CCAARO Cn1c(=O)cc(C[N@H+](C)Cc2ccc(F)cc2)n(C)c1=O ZINC000011294648 388770905 /nfs/dbraw/zinc/77/09/05/388770905.db2.gz AACCNDSDSGZJHA-UHFFFAOYSA-N 1 0 291.326 0.855 50 0 CCAARO [NH3+][C@@H](Cc1c[nH]c2ccccc12)C(=O)N1CCOCC1 ZINC000011754561 388774136 /nfs/dbraw/zinc/77/41/36/388774136.db2.gz HWNDKQJIJZPRQG-ZDUSSCGKSA-N 1 0 273.336 0.897 50 0 CCAARO C[N@H+](Cc1ccno1)C[C@@]1(O)CCCN(CC2CC2)C1=O ZINC000012093986 388778821 /nfs/dbraw/zinc/77/88/21/388778821.db2.gz AKLBZDWEPFJKHJ-HNNXBMFYSA-N 1 0 293.367 0.870 50 0 CCAARO [NH3+]CCNC(=O)c1ccc(I)cc1 ZINC000013834264 388788259 /nfs/dbraw/zinc/78/82/59/388788259.db2.gz VMUACFKIZPXVNX-UHFFFAOYSA-N 1 0 290.104 0.980 50 0 CCAARO Cc1nc(N2CCCC2)cc(NCCNS(C)(=O)=O)[nH+]1 ZINC000036708078 388843506 /nfs/dbraw/zinc/84/35/06/388843506.db2.gz GBOAKKZAEGUVKZ-UHFFFAOYSA-N 1 0 299.400 0.346 50 0 CCAARO O=C(Cn1cccn1)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000048265536 388888862 /nfs/dbraw/zinc/88/88/62/388888862.db2.gz AONJSFPSGZQKAP-UHFFFAOYSA-N 1 0 292.383 0.454 50 0 CCAARO O=C([C@H]1C[NH2+]CCO1)N1CCO[C@@H](c2ccccc2F)C1 ZINC000187648102 388889609 /nfs/dbraw/zinc/88/96/09/388889609.db2.gz ZQRJWHIPZCMIJO-ZIAGYGMSSA-N 1 0 294.326 0.714 50 0 CCAARO Cn1cc(C[NH2+]CCc2ccc(S(N)(=O)=O)cc2)cn1 ZINC000049773121 388924123 /nfs/dbraw/zinc/92/41/23/388924123.db2.gz PIRCYLIEGKAPED-UHFFFAOYSA-N 1 0 294.380 0.400 50 0 CCAARO Cc1cc(C)n(-c2ccc(N3CC[NH2+]CC3)nn2)n1 ZINC000061715011 388937000 /nfs/dbraw/zinc/93/70/00/388937000.db2.gz YJQSVAJDHQHMGB-UHFFFAOYSA-N 1 0 258.329 0.689 50 0 CCAARO O[C@@]1(CNCc2cnn3ccccc23)CCC[NH2+]C1 ZINC000072419987 388962602 /nfs/dbraw/zinc/96/26/02/388962602.db2.gz FABNGBZXRSQSGY-AWEZNQCLSA-N 1 0 260.341 0.538 50 0 CCAARO CN(Cc1cc(-c2cccnc2)no1)C[C@@]1(O)CC[NH2+]C1 ZINC000072421780 388962856 /nfs/dbraw/zinc/96/28/56/388962856.db2.gz CHWRPHJNAAGRKP-OAHLLOKOSA-N 1 0 288.351 0.893 50 0 CCAARO Cn1ccnc1CN1CCC[C@](O)(C[NH+](C)C)C1 ZINC000072454243 388964720 /nfs/dbraw/zinc/96/47/20/388964720.db2.gz ZCONWDHYOPIHIO-ZDUSSCGKSA-N 1 0 252.362 0.309 50 0 CCAARO Cn1nc(-c2cccc3c2O[C@@H](C[NH3+])C3)ccc1=O ZINC000067885791 388947784 /nfs/dbraw/zinc/94/77/84/388947784.db2.gz JKLWRMWKJHHLBX-SNVBAGLBSA-N 1 0 257.293 0.710 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)C[C@@H](C)[NH2+]1 ZINC000070075881 388953587 /nfs/dbraw/zinc/95/35/87/388953587.db2.gz QJDXMYSWVKFHQK-GHMZBOCLSA-N 1 0 286.339 0.485 50 0 CCAARO CCN1CN(C(=O)N[C@@H]2CCC[N@H+](CC)C2)CC1=O ZINC000189979743 388979833 /nfs/dbraw/zinc/97/98/33/388979833.db2.gz BDRKVIBCOBZFLT-LLVKDONJSA-N 1 0 268.361 0.302 50 0 CCAARO CCOC(=O)N1CCN(C(=O)C[C@H]2CC[NH2+]C2)CC1 ZINC000089745794 389017475 /nfs/dbraw/zinc/01/74/75/389017475.db2.gz GOXUJQWOSQSYMW-LLVKDONJSA-N 1 0 269.345 0.287 50 0 CCAARO CC(C)CS(=O)(=O)NC[C@H](C)N1CC[NH+](C)CC1 ZINC000096421247 389060626 /nfs/dbraw/zinc/06/06/26/389060626.db2.gz INXBGFWZKOBAAB-LBPRGKRZSA-N 1 0 277.434 0.198 50 0 CCAARO CN(CC1CC1)S(=O)(=O)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000096427696 389060978 /nfs/dbraw/zinc/06/09/78/389060978.db2.gz ZBDHDUJZHDHYGT-LBPRGKRZSA-N 1 0 287.429 0.647 50 0 CCAARO COC(=O)CCN1CC[N@H+](C[C@@H]2CCOC2)[C@H](C)C1 ZINC000096492492 389061651 /nfs/dbraw/zinc/06/16/51/389061651.db2.gz TWUUHTOGWAECIB-OLZOCXBDSA-N 1 0 270.373 0.592 50 0 CCAARO CC(=O)c1ccc(S(=O)(=O)N[C@H](C[NH3+])C2CC2)cc1 ZINC000097229375 389067314 /nfs/dbraw/zinc/06/73/14/389067314.db2.gz NLBWHTQCHOXFLU-CYBMUJFWSA-N 1 0 282.365 0.905 50 0 CCAARO C[C@H](CCn1cccn1)[NH2+]CC1(O)CCOCC1 ZINC000097234803 389067578 /nfs/dbraw/zinc/06/75/78/389067578.db2.gz LWCKSSPCIHPPEL-GFCCVEGCSA-N 1 0 253.346 0.793 50 0 CCAARO COCCC[N@@H+]1CC[C@@H]2OCc3cnnn3[C@H]2C1 ZINC000299765938 389042509 /nfs/dbraw/zinc/04/25/09/389042509.db2.gz XPJCNXPAOIJWGK-RYUDHWBXSA-N 1 0 252.318 0.460 50 0 CCAARO COCCN1C[C@H](C[N@H+](C)CCc2cn[nH]c2)CC1=O ZINC000299775215 389042759 /nfs/dbraw/zinc/04/27/59/389042759.db2.gz AQGCPPPBNZPCAL-ZDUSSCGKSA-N 1 0 280.372 0.379 50 0 CCAARO CCC[N@H+](CCO[C@@H]1CCCCO1)[C@H]1CC(=O)N(C)C1=O ZINC000338333667 389108578 /nfs/dbraw/zinc/10/85/78/389108578.db2.gz WGGTTWAUASKWGR-GXTWGEPZSA-N 1 0 298.383 0.999 50 0 CCAARO C[NH2+]C[C@H]1CCCN1S(=O)(=O)c1cn(C(C)C)cn1 ZINC000237283305 389186009 /nfs/dbraw/zinc/18/60/09/389186009.db2.gz SDJAJDDSJWISPQ-LLVKDONJSA-N 1 0 286.401 0.837 50 0 CCAARO C[C@H]1CCCN(C(=O)c2ccc(C(N)=O)cc2)[C@H]1C[NH3+] ZINC000237713871 389193835 /nfs/dbraw/zinc/19/38/35/389193835.db2.gz OMJVHMZKEPXLRS-GWCFXTLKSA-N 1 0 275.352 0.985 50 0 CCAARO CC(C)CC[C@@H](O)C[N@@H+]1CCCN(C(N)=O)CC1 ZINC000253429820 389268127 /nfs/dbraw/zinc/26/81/27/389268127.db2.gz ILDANCKQFWXWPE-GFCCVEGCSA-N 1 0 257.378 0.870 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)[C@H]2CC(=O)N(CC(F)(F)F)C2)C1 ZINC000158437949 389342089 /nfs/dbraw/zinc/34/20/89/389342089.db2.gz QCMHPROHTWIMSH-IUCAKERBSA-N 1 0 293.289 0.347 50 0 CCAARO C[C@@H]1CN(C(=O)CCOC2CCOCC2)C[C@@H](C)[NH2+]1 ZINC000153712899 389306707 /nfs/dbraw/zinc/30/67/07/389306707.db2.gz WKCZLNPGDFVTCC-VXGBXAGGSA-N 1 0 270.373 0.781 50 0 CCAARO CC[C@H]([NH3+])C(=O)N1C[C@H](C)N(CCOC)[C@@H](C)C1 ZINC000408513895 389371798 /nfs/dbraw/zinc/37/17/98/389371798.db2.gz OOQNCYUPRVYFLY-SRVKXCTJSA-N 1 0 257.378 0.291 50 0 CCAARO O=C(NC[C@H]1CCCC[N@H+]1CCO)[C@@H]1CCCOC1 ZINC000408519917 389373093 /nfs/dbraw/zinc/37/30/93/389373093.db2.gz RKBQXXZDCPWLGD-CHWSQXEVSA-N 1 0 270.373 0.376 50 0 CCAARO COc1cc(NC(=O)N[C@H]2CC[NH2+]C2(C)C)ncn1 ZINC000333147594 389405920 /nfs/dbraw/zinc/40/59/20/389405920.db2.gz MBONZRCLICZJOQ-QMMMGPOBSA-N 1 0 265.317 0.747 50 0 CCAARO C[C@]1(C(=O)NC[C@@H](O)c2ccccc2F)CC[NH2+]C1 ZINC000269245574 389409751 /nfs/dbraw/zinc/40/97/51/389409751.db2.gz QXWLGIBDQAHDSO-OCCSQVGLSA-N 1 0 266.316 0.975 50 0 CCAARO Cn1c(C[NH3+])nnc1SCC[C@H]1CCS(=O)(=O)C1 ZINC000426409536 389665341 /nfs/dbraw/zinc/66/53/41/389665341.db2.gz UNASETUCZQESCE-QMMMGPOBSA-N 1 0 290.414 0.191 50 0 CCAARO CC(=O)c1cc(CC(=O)N2CC[C@@H]([NH3+])[C@H](O)C2)cs1 ZINC000426421860 389666314 /nfs/dbraw/zinc/66/63/14/389666314.db2.gz MGRTXWSRZKYSBH-GHMZBOCLSA-N 1 0 282.365 0.414 50 0 CCAARO COc1ccc(CNC(=O)N(CCO)CC[NH+](C)C)cc1 ZINC000426582727 389673173 /nfs/dbraw/zinc/67/31/73/389673173.db2.gz CDWVBHUHUUINDH-UHFFFAOYSA-N 1 0 295.383 0.761 50 0 CCAARO CC[NH+]1CCN(CC(=O)NC2(CO)CCCC2)CC1 ZINC000352416664 389807761 /nfs/dbraw/zinc/80/77/61/389807761.db2.gz IGMKOCMUZZDVCJ-UHFFFAOYSA-N 1 0 269.389 0.045 50 0 CCAARO Cc1nn(C)cc1S(=O)(=O)N[C@H](C[NH3+])C1CCCC1 ZINC000420430498 390002196 /nfs/dbraw/zinc/00/21/96/390002196.db2.gz CWHZLJQEYHJZNZ-LLVKDONJSA-N 1 0 286.401 0.524 50 0 CCAARO O=C(NCCc1ccccn1)[C@@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000585120729 390358112 /nfs/dbraw/zinc/35/81/12/390358112.db2.gz GFDZHKMXSLUEDM-KBPBESRZSA-N 1 0 275.352 0.604 50 0 CCAARO CN1CCN(C(=O)c2ccc(C3CC[NH2+]CC3)nc2)CC1 ZINC000242750516 131081081 /nfs/dbraw/zinc/08/10/81/131081081.db2.gz ZPKRVXRJGSELSP-UHFFFAOYSA-N 1 0 288.395 0.936 50 0 CCAARO CNC(=O)C[NH2+]Cc1c[nH]nc1-c1cccs1 ZINC000035052665 397375699 /nfs/dbraw/zinc/37/56/99/397375699.db2.gz UBGRWQKNJTVVCF-UHFFFAOYSA-N 1 0 250.327 0.974 50 0 CCAARO Cc1n[nH]c(C)c1[C@H](N)C(=O)N1CCc2[nH]cnc2C1 ZINC000216125783 397432651 /nfs/dbraw/zinc/43/26/51/397432651.db2.gz MYJRWJBQPHMNOQ-LBPRGKRZSA-N 1 0 274.328 0.334 50 0 CCAARO COC[C@@H](O)C[N@H+](C)C[C@H](O)c1cccc(F)c1 ZINC000096424667 397400485 /nfs/dbraw/zinc/40/04/85/397400485.db2.gz QYRDPUZFLMJLPS-STQMWFEESA-N 1 0 257.305 0.798 50 0 CCAARO CCOCC[N@@H+]1CCN(CC(=O)N2CCC2)C[C@H]1CC ZINC000069817555 286088691 /nfs/dbraw/zinc/08/86/91/286088691.db2.gz JNHZIXXHJMKTKZ-CQSZACIVSA-N 1 0 283.416 0.651 50 0 CCAARO COc1ccc(S(=O)(=O)N2CCC([NH3+])CC2)cc1 ZINC000004726529 170006843 /nfs/dbraw/zinc/00/68/43/170006843.db2.gz BGTORACXJFLSNT-UHFFFAOYSA-N 1 0 270.354 0.807 50 0 CCAARO Cc1cccc(C)c1OC[C@H](O)C[NH+](CCO)CCO ZINC000005619955 170121240 /nfs/dbraw/zinc/12/12/40/170121240.db2.gz NCSKSKCYENVKAR-CQSZACIVSA-N 1 0 283.368 0.330 50 0 CCAARO NC(=O)C1CC[NH+](CC(=O)NCc2ccc(F)cc2)CC1 ZINC000007435783 170284889 /nfs/dbraw/zinc/28/48/89/170284889.db2.gz VVWSKNWPMNIABM-UHFFFAOYSA-N 1 0 293.342 0.639 50 0 CCAARO COc1ccc(NC(=S)NCC[NH+](C)C)cn1 ZINC000007983757 170311792 /nfs/dbraw/zinc/31/17/92/170311792.db2.gz RJKYJYJCRMKZHZ-UHFFFAOYSA-N 1 0 254.359 0.938 50 0 CCAARO C[C@@H]1CCC[C@H](C)N1C(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000008318113 170330437 /nfs/dbraw/zinc/33/04/37/170330437.db2.gz JWBBOBANFOBDAE-TXEJJXNPSA-N 1 0 281.400 0.973 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccc(O)cc1 ZINC000009909970 170389698 /nfs/dbraw/zinc/38/96/98/170389698.db2.gz ZLOAUWFTZDWDFJ-UHFFFAOYSA-N 1 0 251.286 0.009 50 0 CCAARO CC1(C)C[C@@H]([NH2+]CCN2C(=O)CCC2=O)CCO1 ZINC000012296416 170475293 /nfs/dbraw/zinc/47/52/93/170475293.db2.gz HWWNAAWYWOSRSV-JTQLQIEISA-N 1 0 254.330 0.683 50 0 biogenic CCAARO CCC(=O)N1CC[C@H]([NH2+][C@H](CC)C(N)=O)[C@H](CC)C1 ZINC000107323671 411698969 /nfs/dbraw/zinc/69/89/69/411698969.db2.gz XUZCYZWUDGZCRO-UTUOFQBUSA-N 1 0 269.389 0.877 50 0 CCAARO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCc2sccc2C1 ZINC000020433848 171198900 /nfs/dbraw/zinc/19/89/00/171198900.db2.gz ZKGHUYBRERDDRE-UWVGGRQHSA-N 1 0 252.339 0.356 50 0 CCAARO OCC[C@H]1C[N@H+](CCO)CCN1Cc1ccc(F)cc1 ZINC000020538982 171241364 /nfs/dbraw/zinc/24/13/64/171241364.db2.gz WSMBXLXLBSGIPB-HNNXBMFYSA-N 1 0 282.359 0.687 50 0 CCAARO C[NH+](C)CCCNC(=O)c1nc2ccccc2c(=O)[nH]1 ZINC000020739771 171271215 /nfs/dbraw/zinc/27/12/15/171271215.db2.gz OUSOKHZHNLRUHP-UHFFFAOYSA-N 1 0 274.324 0.605 50 0 CCAARO CNc1nc([C@H]2CCC[NH2+]C2)nc2c1CN(C(C)=O)CC2 ZINC000035605844 172292890 /nfs/dbraw/zinc/29/28/90/172292890.db2.gz BBMGOMWFEJNBPG-NSHDSACASA-N 1 0 289.383 0.890 50 0 CCAARO O=C(NCCc1cccc(Cl)c1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000040832655 174414333 /nfs/dbraw/zinc/41/43/33/174414333.db2.gz JPEQIWXOWMLPEP-VXGBXAGGSA-N 1 0 268.744 0.722 50 0 CCAARO CC(C)(C)OC(=O)N1CCN(CCC[NH3+])C(=O)C1 ZINC000043224383 174985099 /nfs/dbraw/zinc/98/50/99/174985099.db2.gz MAKHEUOOMITZTJ-UHFFFAOYSA-N 1 0 257.334 0.415 50 0 CCAARO CN1CC[C@H](C(=O)NC2CC[NH+](CC3CC3)CC2)CC1=O ZINC000065538654 175749077 /nfs/dbraw/zinc/74/90/77/175749077.db2.gz SJFWBUIKEJNWPT-ZDUSSCGKSA-N 1 0 293.411 0.845 50 0 CCAARO Cn1cc(CN2CC[NH+](C[C@@H](O)C(C)(C)C)CC2)cn1 ZINC000070007589 175867010 /nfs/dbraw/zinc/86/70/10/175867010.db2.gz MSBUTOHMGKBURK-CQSZACIVSA-N 1 0 280.416 0.945 50 0 CCAARO CC(C)OC[C@@H](O)C[N@@H+]1CCCN(c2ncccn2)CC1 ZINC000071282568 176109455 /nfs/dbraw/zinc/10/94/55/176109455.db2.gz CLRLSYZLHRAUED-AWEZNQCLSA-N 1 0 294.399 0.775 50 0 CCAARO NNc1nc2ccsc2c(=O)n1CC[NH+]1CCCC1 ZINC000071289403 176110440 /nfs/dbraw/zinc/11/04/40/176110440.db2.gz JEDIHALAZICVMW-UHFFFAOYSA-N 1 0 279.369 0.839 50 0 CCAARO COc1ccc(S(=O)(=O)N(C)[C@@H]2CC[NH2+]C2)cc1F ZINC000071310311 176117354 /nfs/dbraw/zinc/11/73/54/176117354.db2.gz PETMGKKXXJQSTB-SECBINFHSA-N 1 0 288.344 0.817 50 0 CCAARO CCc1c(C)nn(CC(=O)N2CC[C@@H]([NH3+])[C@@H](OC)C2)c1C ZINC000071756988 176260862 /nfs/dbraw/zinc/26/08/62/176260862.db2.gz QMPDIMMXHFDIEC-KGLIPLIRSA-N 1 0 294.399 0.637 50 0 CCAARO CCn1cc2[nH]c(OC)c(C[NH2+][C@H](C)CCO)cc-2c1=O ZINC000071760782 176261164 /nfs/dbraw/zinc/26/11/64/176261164.db2.gz NJRIPNRCVIDACP-SNVBAGLBSA-N 1 0 293.367 0.926 50 0 CCAARO O=C(C[NH+]1CCCC1)N1CCN(C(=O)NC2CC2)CC1 ZINC000071799227 176265534 /nfs/dbraw/zinc/26/55/34/176265534.db2.gz XECUOFVFMGBMQR-UHFFFAOYSA-N 1 0 280.372 0.098 50 0 CCAARO CCOC(=O)c1ccc(OC[C@H](O)C[N@H+](C)CCO)cc1 ZINC000071806525 176267243 /nfs/dbraw/zinc/26/72/43/176267243.db2.gz YEHNPTMWWDEMOD-CYBMUJFWSA-N 1 0 297.351 0.527 50 0 CCAARO O=C(C[NH2+]CCn1cccn1)N1CCO[C@@H]2CCCC[C@H]21 ZINC000071879178 176287255 /nfs/dbraw/zinc/28/72/55/176287255.db2.gz YZHLGKKAEKAZNX-ZIAGYGMSSA-N 1 0 292.383 0.643 50 0 CCAARO CCc1nc(C)c(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)o1 ZINC000072146622 176325021 /nfs/dbraw/zinc/32/50/21/176325021.db2.gz GHLWQJPMKXSWGD-AWEZNQCLSA-N 1 0 281.356 0.684 50 0 CCAARO COc1ccc(-c2noc(CNC(=O)C[NH3+])n2)cc1 ZINC000072220471 176342966 /nfs/dbraw/zinc/34/29/66/176342966.db2.gz HNXIIGKLFQUPIF-UHFFFAOYSA-N 1 0 262.269 0.320 50 0 CCAARO Cc1ccc(F)c(C(=O)N[C@@H]2CC[NH2+]C[C@H]2O)c1F ZINC000077541172 177279718 /nfs/dbraw/zinc/27/97/18/177279718.db2.gz SAJVUOGPXFQWKO-NXEZZACHSA-N 1 0 270.279 0.726 50 0 CCAARO CC(=O)N1CCC[N@@H+](Cc2ccn(C)c(=O)c2)CC1 ZINC000051154305 544437857 /nfs/dbraw/zinc/43/78/57/544437857.db2.gz BNAQLWFFNYNRPE-UHFFFAOYSA-N 1 0 263.341 0.440 50 0 CCAARO CN(CC[NH+]1CCCC1)S(=O)(=O)c1cn[nH]c1 ZINC000063054794 544447146 /nfs/dbraw/zinc/44/71/46/544447146.db2.gz SLJSASHNKVFNTR-UHFFFAOYSA-N 1 0 258.347 0.126 50 0 CCAARO [NH3+][C@H]1CCC[C@H]1C(=O)N1CCN(Cc2ccccn2)CC1 ZINC000085367481 544493526 /nfs/dbraw/zinc/49/35/26/544493526.db2.gz GAZWGONFGNGZMF-CABCVRRESA-N 1 0 288.395 0.853 50 0 CCAARO Cc1cnc(N2CC[C@H]([NH+](C)C)C2)nc1-c1ncnn1C ZINC000082039315 544484547 /nfs/dbraw/zinc/48/45/47/544484547.db2.gz JGMYUXBLOAXJID-NSHDSACASA-N 1 0 287.371 0.721 50 0 CCAARO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000082315571 544485720 /nfs/dbraw/zinc/48/57/20/544485720.db2.gz SOXNUISQQVRTFU-LBPRGKRZSA-N 1 0 291.351 0.658 50 0 CCAARO C[C@H]1CC(=O)N(C[C@@H](O)C[N@H+](C)Cc2ccccc2)C1=O ZINC000084685727 544491367 /nfs/dbraw/zinc/49/13/67/544491367.db2.gz WQWLEOLUNJUCOU-JSGCOSHPSA-N 1 0 290.363 0.874 50 0 CCAARO O=S(=O)(c1ccc2c(c1)OCCO2)N1CCC[NH2+]CC1 ZINC000019680046 260114584 /nfs/dbraw/zinc/11/45/84/260114584.db2.gz IKEOVWVUWHYMEJ-UHFFFAOYSA-N 1 0 298.364 0.442 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)[C@H]2CCC[NH2+]C2)C1 ZINC000037815192 275483763 /nfs/dbraw/zinc/48/37/63/275483763.db2.gz HBWARQHMJYNLKH-NWDGAFQWSA-N 1 0 253.346 0.113 50 0 CCAARO CCNC(=O)NC(=O)CN1CCC[C@@H]1C[NH+]1CCCCC1 ZINC000069077870 276417597 /nfs/dbraw/zinc/41/75/97/276417597.db2.gz AEGNUKHVCYAQGK-CYBMUJFWSA-N 1 0 296.415 0.782 50 0 CCAARO CC(C)=CC[C@]1(CO)CCC[N@@H+](C(CO)CO)C1 ZINC000091754987 277326743 /nfs/dbraw/zinc/32/67/43/277326743.db2.gz OSAOCGCEMCVXIU-CQSZACIVSA-N 1 0 257.374 0.770 50 0 CCAARO COC(=O)[C@H]1CCCCC[C@@H]1NC(=O)C[NH+](C)C ZINC000097165042 277388149 /nfs/dbraw/zinc/38/81/49/277388149.db2.gz IHCXCJHFBIFEJR-QWRGUYRKSA-N 1 0 256.346 0.786 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCC[C@@H]2C[NH3+])[C@@H](C)CO1 ZINC000237524790 277909517 /nfs/dbraw/zinc/90/95/17/277909517.db2.gz UHAIKCPORAGJJW-IRCOFANPSA-N 1 0 291.417 0.057 50 0 CCAARO C[C@@H]1CCCN(C(=O)c2ccc(C(N)=O)cc2)[C@H]1C[NH3+] ZINC000237524188 278477505 /nfs/dbraw/zinc/47/75/05/278477505.db2.gz OMJVHMZKEPXLRS-MFKMUULPSA-N 1 0 275.352 0.985 50 0 CCAARO Cc1nc(N(C)C)ncc1C(=O)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000097505565 279088543 /nfs/dbraw/zinc/08/85/43/279088543.db2.gz ORUXMNBZXFLSGP-PHIMTYICSA-N 1 0 275.356 0.142 50 0 CCAARO CC(C)OCCS(=O)(=O)N1CC[C@@H]([NH3+])C[C@H]1C ZINC000131800639 279674282 /nfs/dbraw/zinc/67/42/82/279674282.db2.gz JFPOFGLNTMLYEN-GHMZBOCLSA-N 1 0 264.391 0.553 50 0 CCAARO O=C1NCCN([C@@H]2CCC[N@H+](Cc3ccccc3)C2)C1=O ZINC000096032937 280289474 /nfs/dbraw/zinc/28/94/74/280289474.db2.gz RTPXGHKKUZENAQ-CQSZACIVSA-N 1 0 287.363 0.609 50 0 CCAARO C[C@@H]1[NH2+]CCN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@H]1C ZINC000071652563 297549625 /nfs/dbraw/zinc/54/96/25/297549625.db2.gz LFZRDGRVNLECEI-UWVGGRQHSA-N 1 0 298.364 0.786 50 0 CCAARO Cc1cc(C)n([C@@H](C)C(=O)N(C)[C@H]2CC[NH2+]C2)n1 ZINC000179122739 301242233 /nfs/dbraw/zinc/24/22/33/301242233.db2.gz AYKLEYBINYXDDV-RYUDHWBXSA-N 1 0 250.346 0.881 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@@H]2C)cn1C ZINC000094345653 302616531 /nfs/dbraw/zinc/61/65/31/302616531.db2.gz VDTYMJZPXWTSFJ-WCBMZHEXSA-N 1 0 272.374 0.005 50 0 CCAARO CCS(=O)(=O)NC[C@@H](C)[NH2+]Cc1cccc(CO)c1 ZINC000534581107 328311787 /nfs/dbraw/zinc/31/17/87/328311787.db2.gz VZMJJOFCDGQVLQ-LLVKDONJSA-N 1 0 286.397 0.596 50 0 CCAARO C[NH+](C)C[C@H](O)CNC(=O)c1cccc2c1CCC2=O ZINC000534581890 328311975 /nfs/dbraw/zinc/31/19/75/328311975.db2.gz YZXLMXKAHHDAQZ-SNVBAGLBSA-N 1 0 276.336 0.468 50 0 CCAARO COc1cccc(C(=O)N[C@H]2C[NH2+]CC[C@H]2O)c1OC ZINC000534590859 328317982 /nfs/dbraw/zinc/31/79/82/328317982.db2.gz DRSWYKHCFUUKPO-WDEREUQCSA-N 1 0 280.324 0.156 50 0 CCAARO Cc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@H]2O)s1 ZINC000534645994 328332374 /nfs/dbraw/zinc/33/23/74/328332374.db2.gz IBSNLUATAOBREO-RKDXNWHRSA-N 1 0 276.383 0.058 50 0 CCAARO O=C(NCc1nc(C(F)(F)F)n[nH]1)[C@@H]1CCC[NH2+]C1 ZINC000534633665 328332623 /nfs/dbraw/zinc/33/26/23/328332623.db2.gz KIYWJQRPLPMCHF-ZCFIWIBFSA-N 1 0 277.250 0.439 50 0 CCAARO Cn1c(Sc2cc(N)ncn2)nnc1C1CC[NH2+]CC1 ZINC000534637065 328334477 /nfs/dbraw/zinc/33/44/77/328334477.db2.gz KAVRETLQDZNFHW-UHFFFAOYSA-N 1 0 291.384 0.806 50 0 CCAARO CCc1cc(N2CCN(C(=O)[C@H]3C=CC[NH2+]3)CC2)ncn1 ZINC000534653063 328338289 /nfs/dbraw/zinc/33/82/89/328338289.db2.gz MPIWSXCMZZQPER-CYBMUJFWSA-N 1 0 287.367 0.216 50 0 CCAARO O=C(CCc1cn[nH]c1)NCC[C@H]1CCCC[NH2+]1 ZINC000534647299 328342738 /nfs/dbraw/zinc/34/27/38/328342738.db2.gz GEYNHIYDWYLAAW-GFCCVEGCSA-N 1 0 250.346 0.991 50 0 CCAARO CCCCc1ccc(S(=O)(=O)N[C@@H]2C[NH2+]C[C@H]2O)cc1 ZINC000534647997 328343332 /nfs/dbraw/zinc/34/33/32/328343332.db2.gz BZQNJNGRKLQIBJ-ZIAGYGMSSA-N 1 0 298.408 0.640 50 0 CCAARO COC(=O)N1CCCC[C@@H]1C(=O)N1C[C@H]2CC[C@@H](C1)[C@@H]2[NH3+] ZINC000534656668 328340126 /nfs/dbraw/zinc/34/01/26/328340126.db2.gz UYLBRWWIEPTUTG-YVECIDJPSA-N 1 0 295.383 0.803 50 0 CCAARO CCCn1nccc1S(=O)(=O)NC[C@H]1CCC[NH2+]C1 ZINC000534657444 328340839 /nfs/dbraw/zinc/34/08/39/328340839.db2.gz FIPUYYVAVVXRIF-NSHDSACASA-N 1 0 286.401 0.571 50 0 CCAARO CCOC(=O)N1CC[C@@H]([NH2+]CCc2ncc[nH]2)C1 ZINC000534649169 328343693 /nfs/dbraw/zinc/34/36/93/328343693.db2.gz FKIMHBTXGBCORI-SNVBAGLBSA-N 1 0 252.318 0.773 50 0 CCAARO C[N@H+](CC(=O)NCCc1cc[nH]n1)C1CCCC1 ZINC000534649424 328343960 /nfs/dbraw/zinc/34/39/60/328343960.db2.gz RHUQLUWVANYPCW-UHFFFAOYSA-N 1 0 250.346 0.943 50 0 CCAARO O=C(CCC(F)(F)F)NC[C@]1(O)CCC[NH2+]C1 ZINC000534672958 328348485 /nfs/dbraw/zinc/34/84/85/328348485.db2.gz IKOPLMADWBMHTQ-VIFPVBQESA-N 1 0 254.252 0.560 50 0 CCAARO [NH3+][C@@H](C(=O)NCCSc1c[nH]nn1)c1ccccc1 ZINC000071589508 327104763 /nfs/dbraw/zinc/10/47/63/327104763.db2.gz HDJFGDYCYLYGQT-LLVKDONJSA-N 1 0 277.353 0.713 50 0 CCAARO Cc1cnn(C)c1S(=O)(=O)N[C@](C)(C[NH3+])CC(C)C ZINC000420449579 534732023 /nfs/dbraw/zinc/73/20/23/534732023.db2.gz KIXONSOJZHTKOV-LBPRGKRZSA-N 1 0 288.417 0.770 50 0 CCAARO Cc1nccc(N2CC[N@@H+](C3CCOCC3)C[C@H](O)C2)n1 ZINC000097819464 534757607 /nfs/dbraw/zinc/75/76/07/534757607.db2.gz FMLLKAYRXSOAOB-AWEZNQCLSA-N 1 0 292.383 0.447 50 0 CCAARO CN1CC(=O)N(CC[N@@H+]2CC[C@@H](C(C)(C)C)[C@@H](O)C2)C1=O ZINC000585094376 545102635 /nfs/dbraw/zinc/10/26/35/545102635.db2.gz UEJFHHZDQYQAMX-NEPJUHHUSA-N 1 0 297.399 0.609 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CN(C)S(=O)(=O)CC(C)C)C1 ZINC000670447979 545235499 /nfs/dbraw/zinc/23/54/99/545235499.db2.gz CMVYFQORXHXKNS-ZDUSSCGKSA-N 1 0 292.445 0.872 50 0 CCAARO CCN1C[C@H](C[N@H+](C)CCn2cnnc2)CC1=O ZINC000670439344 545235080 /nfs/dbraw/zinc/23/50/80/545235080.db2.gz PVUJHECXEFMYAU-NSHDSACASA-N 1 0 251.334 0.078 50 0 CCAARO C[NH+]1CCC2(CCN(c3cncc(C(N)=O)n3)C2)CC1 ZINC000670451408 545236091 /nfs/dbraw/zinc/23/60/91/545236091.db2.gz KSFMLZZJPCUVCV-UHFFFAOYSA-N 1 0 275.356 0.498 50 0 CCAARO CC(=O)N1CCC([NH2+][C@H]2CCc3c[nH]nc3C2)CC1 ZINC000670468592 545236898 /nfs/dbraw/zinc/23/68/98/545236898.db2.gz FSHUINVUKPCTER-ZDUSSCGKSA-N 1 0 262.357 0.868 50 0 CCAARO [NH3+]CCCC[C@@H]1NC(=O)[C@H](C2CCCCC2)NC1=O ZINC000670471660 545237225 /nfs/dbraw/zinc/23/72/25/545237225.db2.gz RJERORXOKFPRBZ-RYUDHWBXSA-N 1 0 267.373 0.679 50 0 CCAARO C[N@@H+]1CCC[C@@H](CNS(=O)(=O)N2CCCC2)C1 ZINC000518666101 536365004 /nfs/dbraw/zinc/36/50/04/536365004.db2.gz XQNNIGBNBNXTRI-NSHDSACASA-N 1 0 261.391 0.258 50 0 CCAARO CC(C)(C)OC(=O)N1CC(O)([C@H]([NH3+])C2CCOCC2)C1 ZINC000958527838 613973544 /nfs/dbraw/zinc/97/35/44/613973544.db2.gz GMZYSAALVUGUJN-LLVKDONJSA-N 1 0 286.372 0.722 50 0 CCAARO CCOc1cncc(CN2CC([N@@H+]3CC[C@H](O)C3)C2)c1 ZINC000857048975 615521548 /nfs/dbraw/zinc/52/15/48/615521548.db2.gz DNLZLFRGBCBROZ-AWEZNQCLSA-N 1 0 277.368 0.731 50 0 CCAARO Cn1ncc(CN2CC3(CCCC3)OC[C@H]2C[NH+](C)C)n1 ZINC000877871113 615931540 /nfs/dbraw/zinc/93/15/40/615931540.db2.gz KWOLELVEAGTXTI-CQSZACIVSA-N 1 0 293.415 0.890 50 0 CCAARO CN(C)c1ccc(NC(=O)C[C@]2(O)CCC[NH2+]C2)nc1 ZINC000888096790 616017492 /nfs/dbraw/zinc/01/74/92/616017492.db2.gz QTQUFCGHSXEUOB-CQSZACIVSA-N 1 0 278.356 0.591 50 0 CCAARO Cc1ccccc1[C@@]1(O)CC[N@H+](CCn2cnnn2)C1 ZINC000020351600 625287678 /nfs/dbraw/zinc/28/76/78/625287678.db2.gz FNPVYDOSPBMMJN-CQSZACIVSA-N 1 0 273.340 0.575 50 0 CCAARO C[NH2+]C[C@@H](O)CN1CCN(c2cccc(C)c2)CC1 ZINC000019864098 623937520 /nfs/dbraw/zinc/93/75/20/623937520.db2.gz BCGVHRUHUMDEQH-OAHLLOKOSA-N 1 0 263.385 0.697 50 0 CCAARO O=C(NCC[C@H]1CCCCO1)C1=NOC2(C1)CC[NH2+]CC2 ZINC000888096616 631290343 /nfs/dbraw/zinc/29/03/43/631290343.db2.gz MRJYLTGAXRVPLV-GFCCVEGCSA-N 1 0 295.383 0.960 50 0 CCAARO Cc1cc(OC(F)F)c(C(=O)NC[C@H](O)C[NH3+])s1 ZINC000888096725 631290617 /nfs/dbraw/zinc/29/06/17/631290617.db2.gz ODVCEWUFXRGYQU-ZCFIWIBFSA-N 1 0 280.296 0.707 50 0 CCAARO [NH3+][C@H](Cc1c[nH]c2ccccc12)C(=O)Nn1cnnc1 ZINC000071721703 638623606 /nfs/dbraw/zinc/62/36/06/638623606.db2.gz LZUAIRMOCGRWPO-LLVKDONJSA-N 1 0 270.296 0.400 50 0 CCAARO CC(C)/C=C/C(=O)N1CC[C@@H]([NH+]2CCC(O)CC2)[C@H](O)C1 ZINC000014971994 650438344 /nfs/dbraw/zinc/43/83/44/650438344.db2.gz JJVQEOATTXWIIB-LRPXVYOUSA-N 1 0 296.411 0.617 50 0 CCAARO COC[C@@H]1C[N@H+](Cc2cnn(C)c2)C[C@H]1C(=O)NC1CC1 ZINC000257195080 638879507 /nfs/dbraw/zinc/87/95/07/638879507.db2.gz VIIPAVNOUUOGJO-GXTWGEPZSA-N 1 0 292.383 0.393 50 0 CCAARO O=C1N(CC2CC2)CCC[C@@]1(O)C[N@@H+]1CCCOCC1 ZINC000012048898 639587089 /nfs/dbraw/zinc/58/70/89/639587089.db2.gz VUAVNJLELIJERT-OAHLLOKOSA-N 1 0 282.384 0.472 50 0 CCAARO O=C(OCc1ccccc1)N1CC([NH2+]CCCO)C1 ZINC000864087290 645169372 /nfs/dbraw/zinc/16/93/72/645169372.db2.gz RJYXZARXZQISIO-UHFFFAOYSA-N 1 0 264.325 0.979 50 0 CCAARO [NH3+]CCNC(=O)[C@@H](O)Cc1cccc(C(F)(F)F)c1 ZINC000864092681 645171766 /nfs/dbraw/zinc/17/17/66/645171766.db2.gz TZOWTMLCKRJAEH-JTQLQIEISA-N 1 0 276.258 0.684 50 0 CCAARO O=C(C[C@]1(O)CCC[NH2+]C1)NC[C@@H](O)c1ccc(F)cc1 ZINC000864091688 645171908 /nfs/dbraw/zinc/17/19/08/645171908.db2.gz GZJGATRPXHKSGW-UKRRQHHQSA-N 1 0 296.342 0.480 50 0 CCAARO Cc1ccc2nc(CNC[C@@]3(O)C[NH2+]CCOC3)cn2c1 ZINC000077439227 649442052 /nfs/dbraw/zinc/44/20/52/649442052.db2.gz JYMMMXMRHJNVRT-HNNXBMFYSA-N 1 0 290.367 0.083 50 0 CCAARO CN(C)CC(=O)Nc1cccc(NC(=O)[C@@H]2CCC[NH2+]2)c1 ZINC000952978701 649613827 /nfs/dbraw/zinc/61/38/27/649613827.db2.gz ZEZBEGPFVZBAFD-ZDUSSCGKSA-N 1 0 290.367 0.877 50 0 CCAARO Cc1nn(C)c(C)c1C[NH2+]CCN1CCCC[C@H]1CO ZINC000952974833 649614020 /nfs/dbraw/zinc/61/40/20/649614020.db2.gz CJNNQWCEDUYXBB-AWEZNQCLSA-N 1 0 280.416 0.973 50 0 CCAARO COCCN1CCCn2nc([C@H]3CCC[NH2+]C3)cc2C1=O ZINC000675018511 811836028 /nfs/dbraw/zinc/83/60/28/811836028.db2.gz SMIPTFWGCBJJIX-LBPRGKRZSA-N 1 0 292.383 0.842 50 0 CCAARO Cn1ccnc1CCNC(=O)C1(C)CC[NH+](C)CC1 ZINC000426518432 812839344 /nfs/dbraw/zinc/83/93/44/812839344.db2.gz XYZCBOYCFBYWDH-UHFFFAOYSA-N 1 0 264.373 0.811 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2ccon2)CC1 ZINC000171412911 821034331 /nfs/dbraw/zinc/03/43/31/821034331.db2.gz WHWNBRDTCBTIRY-UHFFFAOYSA-N 1 0 267.329 0.763 50 0 CCAARO C[C@H](CNS(=O)(=O)C1CC1)[NH2+]C1(C2CC2)CC1 ZINC000821826819 821470036 /nfs/dbraw/zinc/47/00/36/821470036.db2.gz QSQHYLSBKYICPG-SECBINFHSA-N 1 0 258.387 0.989 50 0 CCAARO CNC(=O)C[C@@H]1CCN(Cc2nnc(C)s2)C1 ZINC000823821039 821539120 /nfs/dbraw/zinc/53/91/20/821539120.db2.gz PQIZGAPZODJZAR-VIFPVBQESA-N 1 0 254.359 0.805 50 0 CCAARO COCCC(=O)NCC[C@H](C)[NH+]1CCN(C)CC1 ZINC000824371968 821628966 /nfs/dbraw/zinc/62/89/66/821628966.db2.gz LIPXLMSXVBLYAN-LBPRGKRZSA-N 1 0 257.378 0.165 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc2c(c1)CCCO2 ZINC000824506865 821634967 /nfs/dbraw/zinc/63/49/67/821634967.db2.gz WXNPVJCATHSAJU-JSGCOSHPSA-N 1 0 276.336 0.728 50 0 CCAARO Cc1cnn(CC(=O)NCC[N@@H+]2CCCC[C@H]2CO)c1 ZINC000828710992 821810537 /nfs/dbraw/zinc/81/05/37/821810537.db2.gz VACBPWGNBRCKIR-ZDUSSCGKSA-N 1 0 280.372 0.155 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@@H]1CO)c1ccc[nH]c1=O ZINC000828710989 821811090 /nfs/dbraw/zinc/81/10/90/821811090.db2.gz UVUSFPIFUBICNC-LLVKDONJSA-N 1 0 279.340 0.364 50 0 CCAARO Cc1nncn1CCN1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000828896795 821846656 /nfs/dbraw/zinc/84/66/56/821846656.db2.gz QUEDHKSTTUXQDY-KBPBESRZSA-N 1 0 279.388 0.118 50 0 CCAARO C[N@@H+]1C[C@H](NC(=O)c2ccc3cccnc3n2)C[C@H]1CO ZINC000065424554 822271639 /nfs/dbraw/zinc/27/16/39/822271639.db2.gz IZUAMTYWZRWOTP-NEPJUHHUSA-N 1 0 286.335 0.425 50 0 CCAARO Nc1ncc(C[NH2+]C[C@H]2CSCCS2)c(N)n1 ZINC000585118661 839607549 /nfs/dbraw/zinc/60/75/49/839607549.db2.gz XTDXIPLJOHCBQJ-QMMMGPOBSA-N 1 0 271.415 0.240 50 0 CCAARO CCCCNC(=O)N1CC[NH+]([C@H]2CCOC[C@H]2OC)CC1 ZINC000952880224 841582961 /nfs/dbraw/zinc/58/29/61/841582961.db2.gz CBURBYHHBZLDAF-UONOGXRCSA-N 1 0 299.415 0.918 50 0 CCAARO COc1cc(N2CC[C@]3(C2)CCC[NH2+]C3)nc(N)n1 ZINC000067739494 853866562 /nfs/dbraw/zinc/86/65/62/853866562.db2.gz DBXDFGZNJCDDRK-CYBMUJFWSA-N 1 0 263.345 0.647 50 0 CCAARO Cc1ncc2c(c1CNC(=O)c1c[nH]c(=O)cn1)CC[NH2+]C2 ZINC000072410538 854038874 /nfs/dbraw/zinc/03/88/74/854038874.db2.gz DVIYRPFJVSISEO-UHFFFAOYSA-N 1 0 299.334 0.049 50 0 CCAARO C[N@H+](CCn1cnnc1)C[C@@H]1CC(=O)N(C(C)(C)C)C1 ZINC001506413807 894852500 /nfs/dbraw/zinc/85/25/00/894852500.db2.gz VYILCFOCALESHO-LBPRGKRZSA-N 1 0 279.388 0.857 50 0 CCAARO Cc1c(CN2CC3(CC[NH2+]CC3)OC2=O)cnn1C ZINC000095499836 185000129 /nfs/dbraw/zinc/00/01/29/185000129.db2.gz DTCJSUUPJUNIGL-UHFFFAOYSA-N 1 0 264.329 0.803 50 0 CCAARO OCC(CO)[NH2+][C@@H]1CCOC[C@H]1Oc1cccc(F)c1 ZINC000222724321 230398306 /nfs/dbraw/zinc/39/83/06/230398306.db2.gz POCGUOIBYSYISP-ZIAGYGMSSA-N 1 0 285.315 0.305 50 0 CCAARO C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)c1ccncc1 ZINC000222806745 230398642 /nfs/dbraw/zinc/39/86/42/230398642.db2.gz WEPCOBROQAKXJI-KGLIPLIRSA-N 1 0 293.367 0.547 50 0 CCAARO Cc1ccc(OCCNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000269186021 190475172 /nfs/dbraw/zinc/47/51/72/190475172.db2.gz HCACXSAPQNMSBG-DGCLKSJQSA-N 1 0 264.325 0.213 50 0 CCAARO C[C@@H](CNS(=O)(=O)NC1CC1)[N@@H+]1CCC[C@@H](C)C1 ZINC000096012601 185065964 /nfs/dbraw/zinc/06/59/64/185065964.db2.gz UJMIFOKXHLYUNB-MNOVXSKESA-N 1 0 275.418 0.693 50 0 CCAARO [NH3+]CCOCCN1CCn2c(nnc2C(F)(F)F)C1 ZINC000093232490 349534126 /nfs/dbraw/zinc/53/41/26/349534126.db2.gz ORYHYHRIUJCCRZ-UHFFFAOYSA-N 1 0 279.266 0.088 50 0 CCAARO CC[N@@H+]1CC[C@H](N(C)S(=O)(=O)CCOC(C)C)C1 ZINC000095407135 349608452 /nfs/dbraw/zinc/60/84/52/349608452.db2.gz YIEXSKAXTVGZCF-LBPRGKRZSA-N 1 0 278.418 0.767 50 0 CCAARO O=C(CNC(=O)OCc1ccccc1)N1CC[NH2+]CC1 ZINC000095495684 349614925 /nfs/dbraw/zinc/61/49/25/349614925.db2.gz JZYRDBUFDHSEQI-UHFFFAOYSA-N 1 0 277.324 0.345 50 0 CCAARO O=C(C[NH+]1CCC(c2cn[nH]c2)CC1)N1CCOCC1 ZINC000097202665 349633420 /nfs/dbraw/zinc/63/34/20/349633420.db2.gz XQJPQBBFGPBZKU-UHFFFAOYSA-N 1 0 278.356 0.448 50 0 CCAARO CC(C)n1cnc(S(=O)(=O)NC[C@H]2CCCC[NH2+]2)c1 ZINC000097234994 349636001 /nfs/dbraw/zinc/63/60/01/349636001.db2.gz WLUKXIRMIXQUMS-LLVKDONJSA-N 1 0 286.401 0.884 50 0 CCAARO O=C(c1ccn2cnnc2c1)N1[C@@H]2CC[C@H]1C[NH2+]CC2 ZINC000097468381 349641204 /nfs/dbraw/zinc/64/12/04/349641204.db2.gz LIYHEJMZPIUOCQ-NEPJUHHUSA-N 1 0 271.324 0.696 50 0 CCAARO c1c[nH]c(CN2CC[NH+](C3CCOCC3)CC2)n1 ZINC000097575136 349643785 /nfs/dbraw/zinc/64/37/85/349643785.db2.gz VFUXRDMMKGRZGF-UHFFFAOYSA-N 1 0 250.346 0.706 50 0 CCAARO CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]([NH3+])[C@@H]1N ZINC000101135855 349661412 /nfs/dbraw/zinc/66/14/12/349661412.db2.gz AIOJNMKYPYMIQY-IKKURHKOSA-N 1 0 280.324 0.127 50 0 CCAARO Cc1nn(C)c(C)c1C[NH2+]C[C@@H]1CN(C2CC2)CCO1 ZINC000106380945 282261163 /nfs/dbraw/zinc/26/11/63/282261163.db2.gz MUCJHUMOQQTIOT-CQSZACIVSA-N 1 0 278.400 0.990 50 0 CCAARO O=C(NC[C@@H]1C[NH2+]C[C@H]1O)[C@H]1CCc2ccccc21 ZINC000262360433 137040174 /nfs/dbraw/zinc/04/01/74/137040174.db2.gz VCHHNJLTARDVEC-FPMFFAJLSA-N 1 0 260.337 0.413 50 0 CCAARO CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000003099652 347977497 /nfs/dbraw/zinc/97/74/97/347977497.db2.gz GBVAMMGFBVZXEA-WCFLWFBJSA-N 1 0 277.368 0.573 50 0 CCAARO C[C@@H]1CCCN(C(=O)CSc2nc(N)cc(N)[nH+]2)C1 ZINC000000417997 347947316 /nfs/dbraw/zinc/94/73/16/347947316.db2.gz BSSJHIFMUOJUSI-MRVPVSSYSA-N 1 0 281.385 0.992 50 0 CCAARO Nc1cc(N)[nH+]c(SCC(=O)Nc2ccccn2)n1 ZINC000000468973 347948241 /nfs/dbraw/zinc/94/82/41/347948241.db2.gz DHJDLODYMAHRNO-UHFFFAOYSA-N 1 0 276.325 0.767 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1cc(C)on1 ZINC000013629827 348028494 /nfs/dbraw/zinc/02/84/94/348028494.db2.gz DWRGEWHOSLKQNF-SNVBAGLBSA-N 1 0 280.328 0.522 50 0 CCAARO C[C@H]1CCC[N@H+](Cc2cc(=O)n(C)c(=O)n2C)C1 ZINC000011234755 348016580 /nfs/dbraw/zinc/01/65/80/348016580.db2.gz VTESQEXOSOCCKI-JTQLQIEISA-N 1 0 251.330 0.316 50 0 CCAARO O=C(c1cccnc1N1CC[NH2+]CC1)N1CCCC1 ZINC000012359851 348019215 /nfs/dbraw/zinc/01/92/15/348019215.db2.gz BNEFTWFQCGUCEH-UHFFFAOYSA-N 1 0 260.341 0.727 50 0 CCAARO CCc1cc(C)cc(OC[C@H](O)C[NH+](CCO)CCO)c1 ZINC000003151656 347977939 /nfs/dbraw/zinc/97/79/39/347977939.db2.gz MGYMDJPUFOICDN-OAHLLOKOSA-N 1 0 297.395 0.584 50 0 CCAARO COc1ccc(CN2CC[NH+](CCO)CC2)cc1OC ZINC000019606624 348066054 /nfs/dbraw/zinc/06/60/54/348066054.db2.gz FIXSKIHQTRQRFR-UHFFFAOYSA-N 1 0 280.368 0.814 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)Nc2cccc3nonc32)CC1 ZINC000032578504 348135078 /nfs/dbraw/zinc/13/50/78/348135078.db2.gz PCKANWJLZNBPSQ-UHFFFAOYSA-N 1 0 289.339 0.799 50 0 CCAARO Cn1ccc(S(=O)(=O)NCC2([NH3+])CCCCC2)c1 ZINC000036266731 348162673 /nfs/dbraw/zinc/16/26/73/348162673.db2.gz QXGYSCYDLASYHY-UHFFFAOYSA-N 1 0 271.386 0.965 50 0 CCAARO CNC(=O)c1ccc(S(=O)(=O)N2CCC[C@@H]([NH3+])C2)cc1 ZINC000036297162 348165159 /nfs/dbraw/zinc/16/51/59/348165159.db2.gz CUJUNHIVUHSZMP-LLVKDONJSA-N 1 0 297.380 0.158 50 0 CCAARO COc1ccc(S(=O)(=O)N2CCC[C@@H]([NH3+])C2)cc1F ZINC000036297016 348165235 /nfs/dbraw/zinc/16/52/35/348165235.db2.gz NHLNXUIFLMRIPP-SECBINFHSA-N 1 0 288.344 0.946 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1ccc(O)cc1 ZINC000036365004 348166657 /nfs/dbraw/zinc/16/66/57/348166657.db2.gz MEDZXZBWAAXNCP-LBPRGKRZSA-N 1 0 291.351 0.931 50 0 CCAARO CCc1nc(-c2ccnc(N3CC[NH2+]CC3)n2)no1 ZINC000036532794 348167568 /nfs/dbraw/zinc/16/75/68/348167568.db2.gz YBNAOOHATYVOIB-UHFFFAOYSA-N 1 0 260.301 0.499 50 0 CCAARO O=C1C[C@@H](NC2CC[NH+](Cc3ccccc3)CC2)C(=O)N1 ZINC000036853565 348173194 /nfs/dbraw/zinc/17/31/94/348173194.db2.gz IZSDOALUQLXXEU-CQSZACIVSA-N 1 0 287.363 0.656 50 0 CCAARO COCc1cccc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)c1 ZINC000038011001 348222448 /nfs/dbraw/zinc/22/24/48/348222448.db2.gz DDHBGFATWPTVMP-STQMWFEESA-N 1 0 264.325 0.172 50 0 CCAARO Cc1n[nH]cc1C[NH2+]C1CCN(CC(=O)N(C)C)CC1 ZINC000038011414 348222803 /nfs/dbraw/zinc/22/28/03/348222803.db2.gz KIYFHBFHDBNBMM-UHFFFAOYSA-N 1 0 279.388 0.360 50 0 CCAARO O=C(NCCCn1cnc2ccccc21)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000040809453 348242643 /nfs/dbraw/zinc/24/26/43/348242643.db2.gz KUXZBBCITBOQDO-YPMHNXCESA-N 1 0 288.351 0.265 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@@H+]1CCO[C@H]2CCCC[C@@H]21 ZINC000044975627 348331175 /nfs/dbraw/zinc/33/11/75/348331175.db2.gz AWOHLRJBHMHKEK-RDBSUJKOSA-N 1 0 265.357 0.887 50 0 CCAARO COc1ccccc1S(=O)(=O)N1CC[C@@H]([NH3+])C1 ZINC000050242474 348471300 /nfs/dbraw/zinc/47/13/00/348471300.db2.gz SDCUHQHMLUHRIH-SECBINFHSA-N 1 0 256.327 0.417 50 0 CCAARO [NH3+][C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 ZINC000050241753 348471470 /nfs/dbraw/zinc/47/14/70/348471470.db2.gz NUJYQWQEEOZJJA-SECBINFHSA-N 1 0 284.337 0.180 50 0 CCAARO CCCN([C@@H]1CC[NH2+]C1)S(=O)(=O)c1cn(C)c(C)n1 ZINC000050252984 348471956 /nfs/dbraw/zinc/47/19/56/348471956.db2.gz FFRGIHPCPYKTKG-LLVKDONJSA-N 1 0 286.401 0.491 50 0 CCAARO O=C(N[C@H]1CC[N@@H+](C2CC2)C1)c1ccc(-n2cnnn2)cc1 ZINC000057553050 348611246 /nfs/dbraw/zinc/61/12/46/348611246.db2.gz GNURANMLTXLWIT-LBPRGKRZSA-N 1 0 298.350 0.629 50 0 CCAARO O=C(C[N@H+](C1CC1)C1CCCCC1)N1CCNC(=O)C1 ZINC000061162714 348651605 /nfs/dbraw/zinc/65/16/05/348651605.db2.gz FQLXMRCSYHBSNO-UHFFFAOYSA-N 1 0 279.384 0.742 50 0 CCAARO O=C1CCCN1Cc1ccc(CNC2=[NH+]CCN2)cc1 ZINC000058363307 348626118 /nfs/dbraw/zinc/62/61/18/348626118.db2.gz RPKXEMAZNBVSDH-UHFFFAOYSA-N 1 0 272.352 0.858 50 0 CCAARO Cc1nn(C)c(N(C)C)c1C[NH2+]CCn1cncn1 ZINC000058427989 348627476 /nfs/dbraw/zinc/62/74/76/348627476.db2.gz ZBAKNWZQZNHQIM-UHFFFAOYSA-N 1 0 263.349 0.176 50 0 CCAARO COC(=O)c1ccc(N2CCC[N@H+](C)CC2)nn1 ZINC000058419424 348627652 /nfs/dbraw/zinc/62/76/52/348627652.db2.gz AXXWXVUGISTWLA-UHFFFAOYSA-N 1 0 250.302 0.405 50 0 CCAARO C[C@@H](COc1ccccc1)[NH2+]CCS(=O)(=O)N(C)C ZINC000065396928 348713179 /nfs/dbraw/zinc/71/31/79/348713179.db2.gz UURGDECNLSRRQJ-LBPRGKRZSA-N 1 0 286.397 0.935 50 0 CCAARO C[C@H](COc1ccccc1)[NH2+]CCS(=O)(=O)N(C)C ZINC000065396929 348713416 /nfs/dbraw/zinc/71/34/16/348713416.db2.gz UURGDECNLSRRQJ-GFCCVEGCSA-N 1 0 286.397 0.935 50 0 CCAARO Cc1nnc([C@H](C)[NH2+]C2CCN(S(C)(=O)=O)CC2)[nH]1 ZINC000065403617 348713709 /nfs/dbraw/zinc/71/37/09/348713709.db2.gz GIQKWHPVXVWYDP-QMMMGPOBSA-N 1 0 287.389 0.188 50 0 CCAARO CNS(=O)(=O)CCNc1nc(N(C)C)[nH+]c(C)c1C ZINC000065410156 348714349 /nfs/dbraw/zinc/71/43/49/348714349.db2.gz OUFZUJWXRJRTIP-UHFFFAOYSA-N 1 0 287.389 0.121 50 0 CCAARO C[C@@H](CNC(=O)N1CCN(c2cnccn2)CC1)[NH+](C)C ZINC000065439770 348716493 /nfs/dbraw/zinc/71/64/93/348716493.db2.gz JLCDRLRAVXIVQJ-LBPRGKRZSA-N 1 0 292.387 0.258 50 0 CCAARO CCc1ccccc1OCC[NH2+][C@H](C(N)=O)[C@@H](C)O ZINC000065461207 348716988 /nfs/dbraw/zinc/71/69/88/348716988.db2.gz UDVYNAUTSRBSMC-MFKMUULPSA-N 1 0 266.341 0.452 50 0 CCAARO CN(C[C@H](O)CO)C(=O)C1([NH+]2CCCCC2)CCCCC1 ZINC000065466897 348717165 /nfs/dbraw/zinc/71/71/65/348717165.db2.gz NKYISSRCVMLSJR-AWEZNQCLSA-N 1 0 298.427 0.987 50 0 CCAARO CC(=O)NCCNc1nc(CC[NH3+])nc2ccccc21 ZINC000065534561 348720488 /nfs/dbraw/zinc/72/04/88/348720488.db2.gz GYPXRAWYGWYTND-UHFFFAOYSA-N 1 0 273.340 0.679 50 0 CCAARO C[C@H]([NH3+])CCNS(=O)(=O)c1ccc(F)cc1F ZINC000063171256 348680834 /nfs/dbraw/zinc/68/08/34/348680834.db2.gz DKJFFOFADYTILF-ZETCQYMHSA-N 1 0 264.297 0.980 50 0 CCAARO Cc1nccn1-c1cc(N2CC[NH+](C)CC2)nc2ccnn21 ZINC000065259425 348708813 /nfs/dbraw/zinc/70/88/13/348708813.db2.gz PCLMYXDHNCPWGK-UHFFFAOYSA-N 1 0 297.366 0.975 50 0 CCAARO COc1cccc(CN2CCC[C@@](O)(C[NH3+])C2=O)c1OC ZINC000067473476 348775648 /nfs/dbraw/zinc/77/56/48/348775648.db2.gz MCDIVWFCTYCSRZ-OAHLLOKOSA-N 1 0 294.351 0.516 50 0 CCAARO CCc1cc(C(=O)N2C[C@@H]([NH3+])C[C@H]2C(=O)NC)cs1 ZINC000067695580 348781123 /nfs/dbraw/zinc/78/11/23/348781123.db2.gz QSVAFPYCTNQKPC-ONGXEEELSA-N 1 0 281.381 0.598 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1ccc(F)c(F)c1 ZINC000067755951 348783798 /nfs/dbraw/zinc/78/37/98/348783798.db2.gz GASFTHDOTCONMY-KCJUWKMLSA-N 1 0 283.278 0.253 50 0 CCAARO CCc1nccn1CC(=O)NC[C@H]1CCC[N@H+](C)C1 ZINC000067819109 348786085 /nfs/dbraw/zinc/78/60/85/348786085.db2.gz OYJMRMNVFYYDGL-GFCCVEGCSA-N 1 0 264.373 0.904 50 0 CCAARO CC[NH+](CC)Cc1cnc2c(C(=O)NCCO)cnn2c1 ZINC000067856893 348787402 /nfs/dbraw/zinc/78/74/02/348787402.db2.gz PWVAORBJXODGDT-UHFFFAOYSA-N 1 0 291.355 0.293 50 0 CCAARO COCC[N@H+](C)[C@H](C)c1cccc(S(N)(=O)=O)c1 ZINC000069484086 348848065 /nfs/dbraw/zinc/84/80/65/348848065.db2.gz CTHJYYOWIPKFQN-SNVBAGLBSA-N 1 0 272.370 0.973 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+][C@H](C)C(=O)N2CCOCC2)c1 ZINC000069560799 348852059 /nfs/dbraw/zinc/85/20/59/348852059.db2.gz DCVYTXFZWYCKOV-QWHCGFSZSA-N 1 0 280.372 0.417 50 0 CCAARO Cn1cc(C[N@@H+]2CCC[C@@H](Cn3cncn3)C2)cn1 ZINC000069662645 348857263 /nfs/dbraw/zinc/85/72/63/348857263.db2.gz MXBOIXQSQRTCQQ-GFCCVEGCSA-N 1 0 260.345 0.924 50 0 CCAARO CC(C)c1nc(CNCC2CC[NH+](CCO)CC2)no1 ZINC000069664912 348857586 /nfs/dbraw/zinc/85/75/86/348857586.db2.gz XUYJHROJHITLDQ-UHFFFAOYSA-N 1 0 282.388 0.987 50 0 CCAARO CC[C@@H]1CN(c2ccc3nnnn3n2)CC[N@@H+]1CCOC ZINC000069738920 348859858 /nfs/dbraw/zinc/85/98/58/348859858.db2.gz KMOIKVOAFCUXLD-LLVKDONJSA-N 1 0 291.359 0.066 50 0 CCAARO CC(C)c1nnc(CN2CCO[C@@H](C[NH+](C)C)C2)o1 ZINC000069818996 348862425 /nfs/dbraw/zinc/86/24/25/348862425.db2.gz FEMWKGCSQKZZDA-NSHDSACASA-N 1 0 268.361 0.955 50 0 CCAARO Cc1cc(NC(=O)[C@H](C)N2CCO[C@H](C[NH+](C)C)C2)on1 ZINC000069814906 348862729 /nfs/dbraw/zinc/86/27/29/348862729.db2.gz ARJPTMIXUUAMHN-NWDGAFQWSA-N 1 0 296.371 0.572 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000070415082 348885578 /nfs/dbraw/zinc/88/55/78/348885578.db2.gz BPNJWUJBELVABY-BDAKNGLRSA-N 1 0 258.347 0.158 50 0 CCAARO COCCNC(=O)c1cc(N2CCC[N@H+](C)CC2)ccn1 ZINC000071775840 348911072 /nfs/dbraw/zinc/91/10/72/348911072.db2.gz QWNVFQHXIBUGKO-UHFFFAOYSA-N 1 0 292.383 0.600 50 0 CCAARO Cc1cc(NC(=O)C[NH2+][C@@H]2CCc3nc(C)nn3C2)on1 ZINC000072268026 348918087 /nfs/dbraw/zinc/91/80/87/348918087.db2.gz KDPBJWQJMIJWKW-SNVBAGLBSA-N 1 0 290.327 0.426 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1C(=O)N[C@@H]1CCc2nccn2C1 ZINC000072277914 348919194 /nfs/dbraw/zinc/91/91/94/348919194.db2.gz VBCQVRBZLKUBHQ-VXGBXAGGSA-N 1 0 262.357 0.798 50 0 CCAARO CC[C@@H]1CN([C@@H]2CCOC2=O)CC[N@@H+]1C[C@@H](C)O ZINC000072279730 348919325 /nfs/dbraw/zinc/91/93/25/348919325.db2.gz QHNXOWWQDGHQHP-IJLUTSLNSA-N 1 0 256.346 0.079 50 0 CCAARO Cc1cc(N2CCC(N3CCN(C)C3=O)CC2)nc(N)[nH+]1 ZINC000072276407 348919451 /nfs/dbraw/zinc/91/94/51/348919451.db2.gz GMGHJTXFWZHPIQ-UHFFFAOYSA-N 1 0 290.371 0.703 50 0 CCAARO C[C@]1([C@H]2CCC[N@H+](CCOCC3CC3)C2)NC(=O)NC1=O ZINC000072300809 348920070 /nfs/dbraw/zinc/92/00/70/348920070.db2.gz BPURLECTBMZBHJ-SWLSCSKDSA-N 1 0 295.383 0.723 50 0 CCAARO CC(C)[N@@H+]1CCCC[C@@H]1C(=O)NCC1(O)CCOCC1 ZINC000074197353 348979080 /nfs/dbraw/zinc/97/90/80/348979080.db2.gz CTIZXIDTOIWMHQ-CYBMUJFWSA-N 1 0 284.400 0.907 50 0 CCAARO O=C1CNC(=O)N1CC[N@@H+]1CCCC[C@H]1Cn1cccn1 ZINC000075131831 349024370 /nfs/dbraw/zinc/02/43/70/349024370.db2.gz YWTUTAYCZCRIBB-LBPRGKRZSA-N 1 0 291.355 0.289 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCC[C@H](C(=O)NCC(F)(F)F)C1 ZINC000075928469 349057630 /nfs/dbraw/zinc/05/76/30/349057630.db2.gz VAWTWTPOANUCQY-UWVGGRQHSA-N 1 0 298.305 0.384 50 0 CCAARO CC(C)n1cc(S(=O)(=O)N[C@H]2C[N@H+](C)C[C@H]2C)cn1 ZINC000076058230 349066670 /nfs/dbraw/zinc/06/66/70/349066670.db2.gz IPWWKZCXGDIFQK-PWSUYJOCSA-N 1 0 286.401 0.692 50 0 CCAARO CCOC(=O)C1(C(=O)NCCCC[NH+]2CCOCC2)CC1 ZINC000076060906 349067362 /nfs/dbraw/zinc/06/73/62/349067362.db2.gz DLFKSUJJMWNGFF-UHFFFAOYSA-N 1 0 298.383 0.558 50 0 CCAARO O=S(=O)(N1CCCC1)N1CC[NH+](C2CCCC2)CC1 ZINC000077762034 349120218 /nfs/dbraw/zinc/12/02/18/349120218.db2.gz YPNZSBJPQXTMAS-UHFFFAOYSA-N 1 0 287.429 0.887 50 0 CCAARO C[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@@H]1[NH+](C)C ZINC000078894797 349158887 /nfs/dbraw/zinc/15/88/87/349158887.db2.gz DJMFIKGMBSDJGG-AGIUHOORSA-N 1 0 270.373 0.591 50 0 CCAARO C[C@@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)c1ccc2c(c1)COC2 ZINC000078898968 349159098 /nfs/dbraw/zinc/15/90/98/349159098.db2.gz LBJVZMBXQFKYIF-YGRLFVJLSA-N 1 0 296.392 0.945 50 0 CCAARO COCC[N@H+]1C[C@H](N2CCN(C(C)=O)CC2)[C@@H](C)C1 ZINC000084714526 349325697 /nfs/dbraw/zinc/32/56/97/349325697.db2.gz MSQOQGLPKDXZQD-JSGCOSHPSA-N 1 0 269.389 0.117 50 0 CCAARO COC[C@@H](O)C[NH+]1CCC(Nc2nccc(OC)n2)CC1 ZINC000089645295 349397701 /nfs/dbraw/zinc/39/77/01/349397701.db2.gz AASGNBOMGXSECO-LBPRGKRZSA-N 1 0 296.371 0.369 50 0 CCAARO COCC[N@@H+]1CCC[C@H]1CNC(=O)c1cccc(=O)n1C ZINC000089741094 349402893 /nfs/dbraw/zinc/40/28/93/349402893.db2.gz LXKRYDILEQDAQG-LBPRGKRZSA-N 1 0 293.367 0.226 50 0 CCAARO CCC1(CC)[C@H]([N@H+](C)CCS(N)(=O)=O)C[C@@H]1OC ZINC000089948124 349415887 /nfs/dbraw/zinc/41/58/87/349415887.db2.gz RVQRXHBQONLTOW-MNOVXSKESA-N 1 0 278.418 0.800 50 0 CCAARO C[C@H]([NH2+][C@@H]1CCN(C)C1=O)C1(N2CCOCC2)CCCC1 ZINC000126033531 350135900 /nfs/dbraw/zinc/13/59/00/350135900.db2.gz YQPZUDBHIXAIGZ-UONOGXRCSA-N 1 0 295.427 0.840 50 0 CCAARO Cc1n[nH]c(C)c1[C@@H](N)C(=O)NCC[NH+]1CCCC1 ZINC000091410138 180148047 /nfs/dbraw/zinc/14/80/47/180148047.db2.gz JBFKNGDUPZUSLH-GFCCVEGCSA-N 1 0 265.361 0.238 50 0 CCAARO CC(C)N(C)S(=O)(=O)N(C)C1CCC([NH3+])CC1 ZINC000091845912 180270607 /nfs/dbraw/zinc/27/06/07/180270607.db2.gz QWGHFYGVFMCZEY-UHFFFAOYSA-N 1 0 263.407 0.773 50 0 CCAARO Cc1nc(C)c(C)c(N2C[C@H]([NH3+])[C@@H](CCO)C2)n1 ZINC000092028560 180309445 /nfs/dbraw/zinc/30/94/45/180309445.db2.gz ZRSRGVCKEMFJFA-RYUDHWBXSA-N 1 0 250.346 0.548 50 0 CCAARO C[C@@H](C(=O)NCC[N@@H+]1CCC[C@H](C)C1)n1cncn1 ZINC000106077829 186101820 /nfs/dbraw/zinc/10/18/20/186101820.db2.gz XPHIHSRGOBNVIZ-RYUDHWBXSA-N 1 0 265.361 0.687 50 0 CCAARO CC[N@@H+]1CC[C@@H](CNC(=O)N[C@H](C)c2nncn2C)C1 ZINC000106567606 186127093 /nfs/dbraw/zinc/12/70/93/186127093.db2.gz CBHSSNQDAAMVBS-MNOVXSKESA-N 1 0 280.376 0.517 50 0 CCAARO C[C@H](CNC(=O)c1nccnc1N)[N@@H+]1CCC[C@H](C)C1 ZINC000106574904 186127367 /nfs/dbraw/zinc/12/73/67/186127367.db2.gz WITCSNBIPQVPPR-WDEREUQCSA-N 1 0 277.372 0.909 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N1C[C@@H](C)[NH2+][C@H](C)C1 ZINC000153996055 350570768 /nfs/dbraw/zinc/57/07/68/350570768.db2.gz ALJKQKXYOGECGU-NXEZZACHSA-N 1 0 280.372 0.625 50 0 CCAARO CN1CCO[C@H](C(=O)N[C@@H](CO)Cc2ccccc2)C1 ZINC000108327318 186212015 /nfs/dbraw/zinc/21/20/15/186212015.db2.gz CGMZKRCFKOEXEF-KGLIPLIRSA-N 1 0 278.352 0.037 50 0 CCAARO CO[C@@H]1C[NH2+][C@@H](C(=O)N2CC[C@H]3OCCC[C@H]3C2)C1 ZINC000189297921 351666619 /nfs/dbraw/zinc/66/66/19/351666619.db2.gz SJJBDRRHQOUVSB-WUHRBBMRSA-N 1 0 268.357 0.391 50 0 CCAARO O=S(=O)(Cc1ccccc1F)N[C@H]1CCC[NH2+]C1 ZINC000193349975 351823755 /nfs/dbraw/zinc/82/37/55/351823755.db2.gz YAOCDDQWBILOLW-NSHDSACASA-N 1 0 272.345 0.997 50 0 CCAARO COC[C@H](O)C[N@H+](C)C[C@@H](O)c1ccc(F)cc1F ZINC000195530857 351918741 /nfs/dbraw/zinc/91/87/41/351918741.db2.gz SAFQJGCMSSDLMR-ZWNOBZJWSA-N 1 0 275.295 0.937 50 0 CCAARO CC(=O)N[C@@H]1CCCN([C@@H](C(N)=O)c2ccccc2)C1 ZINC000222039964 351981182 /nfs/dbraw/zinc/98/11/82/351981182.db2.gz QLCUVAGQDXXBEF-ZIAGYGMSSA-N 1 0 275.352 0.814 50 0 CCAARO CCc1ccc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)s1 ZINC000226316189 352022821 /nfs/dbraw/zinc/02/28/21/352022821.db2.gz INACQSZWIHJYIF-GZMMTYOYSA-N 1 0 254.355 0.650 50 0 CCAARO CC[C@H](NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)c1nc(C)cs1 ZINC000237026676 352236863 /nfs/dbraw/zinc/23/68/63/352236863.db2.gz AWILFDNPMORQEZ-UTLUCORTSA-N 1 0 269.370 0.742 50 0 CCAARO Cc1ccc(N2CC[C@@H](C(=O)N3CC[C@@H]([NH3+])C3)C2=O)cc1 ZINC000132699632 187642999 /nfs/dbraw/zinc/64/29/99/187642999.db2.gz FASWWUGBENMMPE-OCCSQVGLSA-N 1 0 287.363 0.908 50 0 CCAARO Clc1cnn(CCN2CCN([C@@H]3CC[NH2+]C3)CC2)c1 ZINC000244882756 352315342 /nfs/dbraw/zinc/31/53/42/352315342.db2.gz XYISDPJDVFUTDN-CYBMUJFWSA-N 1 0 283.807 0.516 50 0 CCAARO Cn1cc([C@@]2(C)CN(C(=O)[C@@](C)([NH3+])C3CC3)CCO2)cn1 ZINC000237710249 352279902 /nfs/dbraw/zinc/27/99/02/352279902.db2.gz GQNNXBCRRZRAKS-CABCVRRESA-N 1 0 292.383 0.622 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N1CCC[NH2+]CC1 ZINC000237717561 352279923 /nfs/dbraw/zinc/27/99/23/352279923.db2.gz WZDZOBPISQMELX-UHFFFAOYSA-N 1 0 266.345 0.238 50 0 CCAARO O=C(NCc1nc(C(F)(F)F)cs1)[C@@H]1COCCN1 ZINC000237856293 352286187 /nfs/dbraw/zinc/28/61/87/352286187.db2.gz CVPDTDJTXJUUCN-LURJTMIESA-N 1 0 295.286 0.767 50 0 CCAARO CC[N@@H+]1CC[C@H]2[C@@H](C1)OCCN2C(=O)Cc1cnn(C)c1 ZINC000241776854 352305811 /nfs/dbraw/zinc/30/58/11/352305811.db2.gz RTEDGJLAQBZRMY-UONOGXRCSA-N 1 0 292.383 0.284 50 0 CCAARO CCn1ccc(CN(CCO)Cc2nccn2C)n1 ZINC000244795367 352312665 /nfs/dbraw/zinc/31/26/65/352312665.db2.gz REXRGHOUEKLDEF-UHFFFAOYSA-N 1 0 263.345 0.631 50 0 CCAARO Cc1nccn1CCC[N@H+]1CCN(C)[C@@H](CCO)C1 ZINC000244795817 352313532 /nfs/dbraw/zinc/31/35/32/352313532.db2.gz ROGJUTZYMSFNEG-AWEZNQCLSA-N 1 0 266.389 0.580 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)[C@H]1COCCO1 ZINC000247553535 352420411 /nfs/dbraw/zinc/42/04/11/352420411.db2.gz ZMGQNNGUOHMEAA-GRYCIOLGSA-N 1 0 254.330 0.097 50 0 CCAARO C[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)Cn1cccn1 ZINC000248132631 352432682 /nfs/dbraw/zinc/43/26/82/352432682.db2.gz NPPBMBJOXIWWOM-CHWSQXEVSA-N 1 0 262.357 0.968 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)c2ccc3c(c2)OCO3)C[C@H]1CO ZINC000257188596 352550916 /nfs/dbraw/zinc/55/09/16/352550916.db2.gz MXMYRDACFRMIAT-NWDGAFQWSA-N 1 0 292.335 0.410 50 0 CCAARO CC[N@@H+]1CC[C@@H]2[C@@H](C1)OCCN2C(=O)C1=COCCO1 ZINC000252501920 352517180 /nfs/dbraw/zinc/51/71/80/352517180.db2.gz ULLHDUCWSVXUSR-VXGBXAGGSA-N 1 0 282.340 0.196 50 0 CCAARO COc1ccccc1[C@H](O)CNC(=O)C1CC[NH2+]CC1 ZINC000154302637 188135154 /nfs/dbraw/zinc/13/51/54/188135154.db2.gz QHZFAQYUZHAZBI-CYBMUJFWSA-N 1 0 278.352 0.844 50 0 CCAARO C[C@H]([NH3+])C(=O)NCc1cn(C)nc1C(F)(F)F ZINC000157918235 188347246 /nfs/dbraw/zinc/34/72/46/188347246.db2.gz RLOGSWBAMBWOAB-YFKPBYRVSA-N 1 0 250.224 0.402 50 0 CCAARO COc1ccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1F ZINC000299747724 354044438 /nfs/dbraw/zinc/04/44/38/354044438.db2.gz DVKSJBRFVCYQRU-KOLCDFICSA-N 1 0 268.288 0.173 50 0 CCAARO COCCN1C(=O)N(CC(C)C)C(=O)C12CC[NH2+]CC2 ZINC000299771530 354049176 /nfs/dbraw/zinc/04/91/76/354049176.db2.gz QICUSTNMSRBXDS-UHFFFAOYSA-N 1 0 283.372 0.675 50 0 CCAARO COc1cccc(C)c1NC(=O)NC[C@]1(O)CC[NH2+]C1 ZINC000299782236 354051776 /nfs/dbraw/zinc/05/17/76/354051776.db2.gz FVWWMVGCVCZOCO-AWEZNQCLSA-N 1 0 279.340 0.850 50 0 CCAARO Cn1cncc1C(=O)N1CCCO[C@@H](C[NH+]2CCCC2)C1 ZINC000299802426 354054631 /nfs/dbraw/zinc/05/46/31/354054631.db2.gz LUDFVBZXQQETBZ-ZDUSSCGKSA-N 1 0 292.383 0.747 50 0 CCAARO C[C@@](O)(C[NH+]1CCC(CC(N)=O)CC1)C(F)(F)F ZINC000310976878 354194430 /nfs/dbraw/zinc/19/44/30/354194430.db2.gz JBBQLZIOEVRGLM-SNVBAGLBSA-N 1 0 268.279 0.887 50 0 CCAARO Cn1nnc(CN2CC[C@H](C[N@H+](C)CC3CC3)C2)n1 ZINC000328616711 354238334 /nfs/dbraw/zinc/23/83/34/354238334.db2.gz STBHHTCFCBAJNZ-GFCCVEGCSA-N 1 0 264.377 0.374 50 0 CCAARO Cc1cnc(C(=O)N2CCO[C@@H]3CC[N@@H+](C)C[C@@H]32)cn1 ZINC000332212576 354630222 /nfs/dbraw/zinc/63/02/22/354630222.db2.gz JJVCGAYKDYCVRD-QWHCGFSZSA-N 1 0 276.340 0.330 50 0 CCAARO O=S(=O)(NC1CC[NH+](CC2CC2)CC1)N1CCCC1 ZINC000328880880 202094855 /nfs/dbraw/zinc/09/48/55/202094855.db2.gz KWDJFVCJAVTMSO-UHFFFAOYSA-N 1 0 287.429 0.791 50 0 CCAARO Cn1ccnc1CC1CC[NH+](CCN2CCNC2=O)CC1 ZINC000377309352 357563831 /nfs/dbraw/zinc/56/38/31/357563831.db2.gz JJBFPPRWJHJFOR-UHFFFAOYSA-N 1 0 291.399 0.700 50 0 CCAARO Cc1cc(N2CC[C@H](NS(C)(=O)=O)C2)cc[nH+]1 ZINC000408468814 358108172 /nfs/dbraw/zinc/10/81/72/358108172.db2.gz OFICNAPYHUWMFF-JTQLQIEISA-N 1 0 255.343 0.518 50 0 CCAARO O=C(C1CCCC1)N1C[C@H](CO)C2(C1)CC[NH2+]CC2 ZINC000409419529 358110917 /nfs/dbraw/zinc/11/09/17/358110917.db2.gz SONWEIMRXJFREI-CYBMUJFWSA-N 1 0 266.385 0.997 50 0 CCAARO O=c1c2cc(F)ccc2ncn1C[C@@H](O)C[NH+]1CCCC1 ZINC000584888016 359228098 /nfs/dbraw/zinc/22/80/98/359228098.db2.gz KCDKVEVVUQOIIV-LBPRGKRZSA-N 1 0 291.326 0.992 50 0 CCAARO CCCn1cc(CNC(=O)CN(C)C2CC[NH2+]CC2)cn1 ZINC000584889267 359229423 /nfs/dbraw/zinc/22/94/23/359229423.db2.gz RFUWUPZLPMSLST-UHFFFAOYSA-N 1 0 293.415 0.593 50 0 CCAARO COCCC1CCN(C(=O)CN2CC[C@@H]([NH+](C)C)C2)CC1 ZINC000584892440 359232816 /nfs/dbraw/zinc/23/28/16/359232816.db2.gz LVECRAQQIHNUTO-OAHLLOKOSA-N 1 0 297.443 0.897 50 0 CCAARO O=C(CCC(F)(F)F)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000584901252 359242068 /nfs/dbraw/zinc/24/20/68/359242068.db2.gz FEBXRVUSEUUVMO-UWVGGRQHSA-N 1 0 280.290 0.996 50 0 CCAARO CC(C)C[N@@H+]1CCN(C(=O)c2cncn2C)C[C@H]1CCO ZINC000584903658 359243674 /nfs/dbraw/zinc/24/36/74/359243674.db2.gz ABUVVZPEPIMAQY-CYBMUJFWSA-N 1 0 294.399 0.585 50 0 CCAARO CCS(=O)(=O)CCN(C)C(=O)[C@H]1CC12CC[NH2+]CC2 ZINC000584884958 359224256 /nfs/dbraw/zinc/22/42/56/359224256.db2.gz FTJCFOZLJLREMB-LLVKDONJSA-N 1 0 288.413 0.269 50 0 CCAARO [NH3+]CCNS(=O)(=O)c1ccc(C(F)(F)F)cc1 ZINC000036286494 283439634 /nfs/dbraw/zinc/43/96/34/283439634.db2.gz HOVKSPHQQLXZON-UHFFFAOYSA-N 1 0 268.260 0.942 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)Cc1cn2ccccc2n1 ZINC000178494959 189121205 /nfs/dbraw/zinc/12/12/05/189121205.db2.gz MPAKAIWUCWTBPJ-NSHDSACASA-N 1 0 258.325 0.697 50 0 CCAARO Cc1nonc1CNC(=O)c1ccc(C)c(OCC[NH3+])c1 ZINC000299766161 200863636 /nfs/dbraw/zinc/86/36/36/200863636.db2.gz BVRJVXVQPKVLHD-UHFFFAOYSA-N 1 0 290.323 0.954 50 0 CCAARO COCCCN(C(=O)c1ncc[nH]1)C1CC[NH+](C)CC1 ZINC000615046057 364827730 /nfs/dbraw/zinc/82/77/30/364827730.db2.gz IMZJJRDRFCAGRQ-UHFFFAOYSA-N 1 0 280.372 0.983 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CN(C(=O)Cc2ccccc2F)CCO1 ZINC000195542213 189677805 /nfs/dbraw/zinc/67/78/05/189677805.db2.gz PHPPCKGHEXQWDO-GWCFXTLKSA-N 1 0 266.316 0.943 50 0 CCAARO COCCNC(=O)NCC1CC[NH+](C2CCOCC2)CC1 ZINC000225566004 189758053 /nfs/dbraw/zinc/75/80/53/189758053.db2.gz PZPQYDNXHOUMDE-UHFFFAOYSA-N 1 0 299.415 0.823 50 0 CCAARO O=C(NCCCN1CCc2ccccc21)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000226825698 189778673 /nfs/dbraw/zinc/77/86/73/189778673.db2.gz TXUUXWQWFCKEME-ZIAGYGMSSA-N 1 0 289.379 0.278 50 0 CCAARO O=C(N[C@@H]1[C@H]2C[NH2+]C[C@H]21)c1cccc2c1OCCO2 ZINC000250093547 284156384 /nfs/dbraw/zinc/15/63/84/284156384.db2.gz ZVAMREHHSWWZHV-IAZYJMLFSA-N 1 0 260.293 0.405 50 0 CCAARO Cc1c(C(=O)N2CCN(C)C3(CC[NH2+]CC3)C2)cnn1C ZINC000097759167 291499883 /nfs/dbraw/zinc/49/98/83/291499883.db2.gz RFQWLFMUVIAFEK-UHFFFAOYSA-N 1 0 291.399 0.238 50 0 CCAARO COC(=O)[C@H]1CCCCC[C@H]1NC(=O)C[NH+](C)C ZINC000097165041 284318759 /nfs/dbraw/zinc/31/87/59/284318759.db2.gz IHCXCJHFBIFEJR-WDEREUQCSA-N 1 0 256.346 0.786 50 0 CCAARO Cc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@H]([NH3+])C1 ZINC000237745953 189888905 /nfs/dbraw/zinc/88/89/05/189888905.db2.gz UGSNZCOXFZDRFV-ZETCQYMHSA-N 1 0 278.765 0.104 50 0 CCAARO COCC[N@@H+]1CC[C@H](C(=O)NCCc2c(C)n[nH]c2C)C1 ZINC000244874803 189914484 /nfs/dbraw/zinc/91/44/84/189914484.db2.gz XHOPEROGSJBYAY-ZDUSSCGKSA-N 1 0 294.399 0.654 50 0 CCAARO CC(=O)N(C)CC(=O)N[C@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000334208439 206193023 /nfs/dbraw/zinc/19/30/23/206193023.db2.gz XILCCUSNFPKDJS-RYUDHWBXSA-N 1 0 253.346 0.208 50 0 CCAARO COC[C@@](C)(CO)[NH2+]CC(=O)Nc1ccc(F)cc1F ZINC000639956110 376154172 /nfs/dbraw/zinc/15/41/72/376154172.db2.gz UKGZMSRHAYNYBM-CYBMUJFWSA-N 1 0 288.294 0.890 50 0 CCAARO O=C(NC[C@@H](O)c1ccc(Cl)cc1)[C@@H]1C[NH2+]CCO1 ZINC000262641908 190059331 /nfs/dbraw/zinc/05/93/31/190059331.db2.gz QXQNJZHOLATLSH-NEPJUHHUSA-N 1 0 284.743 0.478 50 0 CCAARO O=C([C@H]1C[NH2+]CCO1)N1CCc2[nH]nc(C3CCC3)c2C1 ZINC000072426625 284576436 /nfs/dbraw/zinc/57/64/36/284576436.db2.gz GCUFHGPIOSRTGU-CYBMUJFWSA-N 1 0 290.367 0.550 50 0 CCAARO CN(CC[NH+](C)C)C(=O)NCCc1cnn(C)c1 ZINC000267040500 190298808 /nfs/dbraw/zinc/29/88/08/190298808.db2.gz FDCFYYVFMHKULY-UHFFFAOYSA-N 1 0 253.350 0.166 50 0 CCAARO O=C(N[C@@H](CO)C[NH+]1CCCCC1)c1ccon1 ZINC000288421943 197074108 /nfs/dbraw/zinc/07/41/08/197074108.db2.gz HHQYKYMCTXQHDD-SNVBAGLBSA-N 1 0 253.302 0.251 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)Nc1nccs1 ZINC000002197252 388756447 /nfs/dbraw/zinc/75/64/47/388756447.db2.gz NSFOMNPJDARFJO-UHFFFAOYSA-N 1 0 256.331 0.150 50 0 CCAARO CCOC(=O)C1=C(O)NC(N2CCOCC2)=[NH+][C@@H]1C(C)C ZINC000002223759 388756887 /nfs/dbraw/zinc/75/68/87/388756887.db2.gz IRACCIZVXUKPDN-WDEREUQCSA-N 1 0 297.355 0.008 50 0 CCAARO [NH3+]C[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)CCO1 ZINC000011887487 388776204 /nfs/dbraw/zinc/77/62/04/388776204.db2.gz FNFXDFQKWKGEKK-SNVBAGLBSA-N 1 0 274.317 0.174 50 0 CCAARO C[NH+](C)CCNC(=O)c1nc(-c2ccncc2)no1 ZINC000012321596 388780159 /nfs/dbraw/zinc/78/01/59/388780159.db2.gz LUWIPBGJDGWSHI-UHFFFAOYSA-N 1 0 261.285 0.423 50 0 CCAARO [NH3+]CCNC(=O)c1nnc(-c2ccc3c(c2)OCO3)o1 ZINC000012375230 388782549 /nfs/dbraw/zinc/78/25/49/388782549.db2.gz AYPGUCNVJZZMRT-UHFFFAOYSA-N 1 0 276.252 0.154 50 0 CCAARO [NH3+]Cc1cccc(OCCN2CCS(=O)(=O)CC2)c1 ZINC000036160145 388840935 /nfs/dbraw/zinc/84/09/35/388840935.db2.gz KEFSYKXYNCBXCU-UHFFFAOYSA-N 1 0 284.381 0.255 50 0 CCAARO C[C@H]1CCc2[nH]c(=O)c(C(=O)NCC[NH+](C)C)cc2C1 ZINC000049551434 388921791 /nfs/dbraw/zinc/92/17/91/388921791.db2.gz CMHBBGWEDVJULQ-JTQLQIEISA-N 1 0 277.368 0.791 50 0 CCAARO C[NH2+]CC(=O)NCCc1nc(-c2ccccn2)no1 ZINC000071753760 388957913 /nfs/dbraw/zinc/95/79/13/388957913.db2.gz QYXTYGIRWZNQQV-UHFFFAOYSA-N 1 0 261.285 0.010 50 0 CCAARO Cc1nc2c(c(NCCCc3nn[nH]n3)n1)CC[NH2+]CC2 ZINC000072477523 388965451 /nfs/dbraw/zinc/96/54/51/388965451.db2.gz IWQXNHUWBUVDJR-UHFFFAOYSA-N 1 0 288.359 0.031 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1cc(C)c(C)s1 ZINC000067541370 388947402 /nfs/dbraw/zinc/94/74/02/388947402.db2.gz HNPLZEPPUUVSHT-ZJUUUORDSA-N 1 0 281.381 0.653 50 0 CCAARO CC[C@@H]1CN(CC(=O)N2CCCC2)CC[N@@H+]1CCOC ZINC000069842207 388951836 /nfs/dbraw/zinc/95/18/36/388951836.db2.gz NSNYDMJYXCGKJI-CQSZACIVSA-N 1 0 283.416 0.651 50 0 CCAARO CCN1CN(C(=O)N[C@H]2CCC[N@H+](CC)C2)CC1=O ZINC000189979718 388979948 /nfs/dbraw/zinc/97/99/48/388979948.db2.gz BDRKVIBCOBZFLT-NSHDSACASA-N 1 0 268.361 0.302 50 0 CCAARO Cc1cnc(N)nc1N[C@H]1C[N@H+](C(C)C)C[C@@H]1O ZINC000091690177 389024696 /nfs/dbraw/zinc/02/46/96/389024696.db2.gz IMWOPDQTHUTBGD-UWVGGRQHSA-N 1 0 251.334 0.233 50 0 CCAARO COC(=O)CCCC(=O)N(C)[C@@H]1CCC[N@H+](C)C1 ZINC000097378112 389067025 /nfs/dbraw/zinc/06/70/25/389067025.db2.gz IWDKBRUXEHRGNX-LLVKDONJSA-N 1 0 256.346 0.882 50 0 CCAARO C[NH+](C)C[C@@H]1COCCN(C(=O)C(=O)c2cccnc2)C1 ZINC000214992919 389132106 /nfs/dbraw/zinc/13/21/06/389132106.db2.gz CTTNYMRSFOSYJY-LBPRGKRZSA-N 1 0 291.351 0.301 50 0 CCAARO CN(Cc1ccoc1)C(=O)CN(C)C1CC[NH2+]CC1 ZINC000215261477 389132549 /nfs/dbraw/zinc/13/25/49/389132549.db2.gz VNKYNPDHPLFGFB-UHFFFAOYSA-N 1 0 265.357 0.922 50 0 CCAARO Cc1nccn1CC1(CNC(=O)[C@H]2C[NH2+]CCO2)CC1 ZINC000215211380 389132740 /nfs/dbraw/zinc/13/27/40/389132740.db2.gz PZBYLMMOOGSUDZ-GFCCVEGCSA-N 1 0 278.356 0.076 50 0 CCAARO C[C@@H]1C[C@@H]([NH3+])CCN1C(=O)[C@@H]1CC(=O)N(c2cn[nH]c2)C1 ZINC000237482945 389189602 /nfs/dbraw/zinc/18/96/02/389189602.db2.gz YSLSNWUYAIQALY-MXWKQRLJSA-N 1 0 291.355 0.101 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)c2cn(-c3ccc(F)cc3)nn2)C1 ZINC000158013339 389334589 /nfs/dbraw/zinc/33/45/89/389334589.db2.gz AOQJXMPXRANJQX-NSHDSACASA-N 1 0 289.314 0.970 50 0 CCAARO Cc1nc(C)c(CC(=O)N2C[C@@H](C)[NH2+][C@@H](C)C2)c(=O)[nH]1 ZINC000153226231 389297244 /nfs/dbraw/zinc/29/72/44/389297244.db2.gz WOGXJSKFLHYKJX-DTORHVGOSA-N 1 0 278.356 0.138 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)[C@H]1CC[C@@H]1C(N)=O ZINC000408518003 389372894 /nfs/dbraw/zinc/37/28/94/389372894.db2.gz RKADSLSAPPMMDQ-QWRGUYRKSA-N 1 0 253.346 0.051 50 0 CCAARO C[C@H](C(=O)N(C)CC[N@H+](C)C1CC1)[C@H]1CCC(=O)N1 ZINC000408522111 389373911 /nfs/dbraw/zinc/37/39/11/389373911.db2.gz DBDCHRGINTVUKJ-CMPLNLGQSA-N 1 0 267.373 0.454 50 0 CCAARO C[N@@H+]1CC[C@@](O)(CNC(=O)c2n[nH]c(C3CC3)c2Cl)C1 ZINC000170079670 389455226 /nfs/dbraw/zinc/45/52/26/389455226.db2.gz IYVMJNZABOUBJS-CYBMUJFWSA-N 1 0 298.774 0.737 50 0 CCAARO [NH3+]C[C@H]1CCN(C(=O)c2cnn(-c3ccc(F)cc3)n2)C1 ZINC000178553465 389610502 /nfs/dbraw/zinc/61/05/02/389610502.db2.gz PCGRGDWRFIJISK-SNVBAGLBSA-N 1 0 289.314 0.827 50 0 CCAARO CN(C(=O)c1cn(Cc2ccccc2)nn1)[C@H]1CC[NH2+]C1 ZINC000179088459 389636739 /nfs/dbraw/zinc/63/67/39/389636739.db2.gz SOTPMZNISAKKDW-ZDUSSCGKSA-N 1 0 285.351 0.760 50 0 CCAARO Cc1[nH]nc(C(=O)NC[C@@H](O)C[NH+]2CCCC2)c1Cl ZINC000426423318 389666724 /nfs/dbraw/zinc/66/67/24/389666724.db2.gz GPGIYVFPVIBSPE-SECBINFHSA-N 1 0 286.763 0.558 50 0 CCAARO CC(C)n1nccc1S(=O)(=O)N1CCC[C@@H]([NH3+])C1 ZINC000426504620 389669769 /nfs/dbraw/zinc/66/97/69/389669769.db2.gz QPTCNUNMDSKBHH-SNVBAGLBSA-N 1 0 272.374 0.576 50 0 CCAARO C[NH2+]Cc1nnc(SCc2nc(C(=O)OC)co2)n1C ZINC000426500342 389670027 /nfs/dbraw/zinc/67/00/27/389670027.db2.gz WTGDOBXZTABCOB-UHFFFAOYSA-N 1 0 297.340 0.601 50 0 CCAARO O=C(Cn1ccc([C@H]2CCC[NH2+]C2)n1)NC1CCOCC1 ZINC000426535189 389671437 /nfs/dbraw/zinc/67/14/37/389671437.db2.gz PDZREYXUQOZNAC-LBPRGKRZSA-N 1 0 292.383 0.645 50 0 CCAARO Cc1cnc(CSc2nnc(CC[NH3+])n2C)cn1 ZINC000426538431 389671996 /nfs/dbraw/zinc/67/19/96/389671996.db2.gz NAIZDYPHQCIVDH-UHFFFAOYSA-N 1 0 264.358 0.707 50 0 CCAARO C[NH+](C)CCN(C[C@H]1CCCO1)C(=O)NCc1ncc[nH]1 ZINC000426535869 389672157 /nfs/dbraw/zinc/67/21/57/389672157.db2.gz MCTDJKDYHDNKEI-GFCCVEGCSA-N 1 0 295.387 0.662 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CC(=O)N1CCN(c2nc[nH]n2)CC1 ZINC000426651249 389676336 /nfs/dbraw/zinc/67/63/36/389676336.db2.gz HFKJLTSKQRVKHQ-LBPRGKRZSA-N 1 0 292.387 0.328 50 0 CCAARO Cc1nn(C)cc1S(=O)(=O)N[C@@H]1CCC[NH2+][C@H]1C ZINC000420417887 389999857 /nfs/dbraw/zinc/99/98/57/389999857.db2.gz BVYFAIUXPOUDDW-WCBMZHEXSA-N 1 0 272.374 0.147 50 0 CCAARO Cc1nc(N2CCOCC2)ccc1NC(=O)C(C)(C)[NH3+] ZINC000646255417 390650201 /nfs/dbraw/zinc/65/02/01/390650201.db2.gz LQMBWWMPDSVMLY-UHFFFAOYSA-N 1 0 278.356 0.902 50 0 CCAARO COC(=O)[C@]12C[NH2+]C[C@@H]1CCN2C(=O)OC(C)(C)C ZINC000205362090 291992618 /nfs/dbraw/zinc/99/26/18/291992618.db2.gz JLWQTCIZMBJTKI-ZANVPECISA-N 1 0 270.329 0.758 50 0 CCAARO COc1nc(N2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)ncc1F ZINC000091644632 135072830 /nfs/dbraw/zinc/07/28/30/135072830.db2.gz DXHONXMFQDQSNF-ZANVPECISA-N 1 0 282.319 0.175 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccn(C2CCCC2)n1 ZINC000095466581 286077105 /nfs/dbraw/zinc/07/71/05/286077105.db2.gz OGFZXISUQWBULC-STQMWFEESA-N 1 0 278.356 0.715 50 0 CCAARO NC(=[NH2+])NCCC[C@H]1NC(=S)N(c2ccccc2)C1=O ZINC000002116330 169775575 /nfs/dbraw/zinc/77/55/75/169775575.db2.gz ZURXKEWGRJYSHJ-SNVBAGLBSA-N 1 0 291.380 0.540 50 0 biogenic CCAARO COc1ccc(C(=O)NC(=S)NCC[NH+](C)C)cc1 ZINC000002275081 169784317 /nfs/dbraw/zinc/78/43/17/169784317.db2.gz NHPWMZXNAVXXDZ-UHFFFAOYSA-N 1 0 281.381 0.861 50 0 CCAARO O=C(C[NH+]1CCCC1)NC(=O)NCc1ccco1 ZINC000007785954 170302758 /nfs/dbraw/zinc/30/27/58/170302758.db2.gz DACSLYXNPUJLLS-UHFFFAOYSA-N 1 0 251.286 0.701 50 0 CCAARO C[NH+](C)C[C@]1(O)CCCN(C(=O)c2cncc(F)c2)C1 ZINC000222974940 411739123 /nfs/dbraw/zinc/73/91/23/411739123.db2.gz HJWJSPIJTAVLAO-CQSZACIVSA-N 1 0 281.331 0.749 50 0 CCAARO Nc1n[nH]c(CNC(=O)C[NH+]2CCCCCCC2)n1 ZINC000534666153 411828476 /nfs/dbraw/zinc/82/84/76/411828476.db2.gz JGWLJXIFNVYIKH-UHFFFAOYSA-N 1 0 266.349 0.269 50 0 CCAARO Cc1cccc(OC[C@@H](O)CN2CC[NH2+]CC2)c1 ZINC000019229507 170755918 /nfs/dbraw/zinc/75/59/18/170755918.db2.gz BVNOFCQWFWCWSL-ZDUSSCGKSA-N 1 0 250.342 0.640 50 0 CCAARO C[NH2+]C[C@@H](O)CN(C)C[C@@H](O)COc1ccc(C)cc1C ZINC000022205837 171372932 /nfs/dbraw/zinc/37/29/32/171372932.db2.gz FSDQDNNSFMEJJO-HUUCEWRRSA-N 1 0 296.411 0.555 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccc2cc[nH]c2c1 ZINC000031813108 171647985 /nfs/dbraw/zinc/64/79/85/171647985.db2.gz WRTPPDOQRFTLCQ-UHFFFAOYSA-N 1 0 274.324 0.784 50 0 CCAARO Cc1noc(C)c1C[NH2+]C1CCN(S(C)(=O)=O)CC1 ZINC000035251587 172082250 /nfs/dbraw/zinc/08/22/50/172082250.db2.gz WKTZWNUEULIHAX-UHFFFAOYSA-N 1 0 287.385 0.805 50 0 CCAARO C[C@H](CCc1ccccc1)[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000040288551 174219930 /nfs/dbraw/zinc/21/99/30/174219930.db2.gz FBJYIKUTEXSHKY-XBFCOCLRSA-N 1 0 283.393 0.755 50 0 CCAARO CC[NH+]1CCC(N(C)c2ccc3nnnn3n2)CC1 ZINC000040490445 174291608 /nfs/dbraw/zinc/29/16/08/174291608.db2.gz OHWFCOKYCXUFRE-UHFFFAOYSA-N 1 0 261.333 0.440 50 0 CCAARO CCCn1nc(C(=O)NC[C@@H](C)[NH+]2CCCC2)ccc1=O ZINC000040522465 174311042 /nfs/dbraw/zinc/31/10/42/174311042.db2.gz ZHECUWPGGCMAGP-GFCCVEGCSA-N 1 0 292.383 0.867 50 0 CCAARO CC[NH+](CC)[C@@H](C)CNC(=O)[C@H](C)n1cncn1 ZINC000041925447 174626743 /nfs/dbraw/zinc/62/67/43/174626743.db2.gz UQVZIJOWEHURPU-QWRGUYRKSA-N 1 0 253.350 0.686 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@H]1CCC[NH2+]C1 ZINC000044502716 175186406 /nfs/dbraw/zinc/18/64/06/175186406.db2.gz KUFZHLUTCSAWTL-LLVKDONJSA-N 1 0 286.401 0.315 50 0 CCAARO C[C@H]([C@H](C)[NH2+]CC(=O)NC1CCOCC1)n1cccn1 ZINC000069774062 175852499 /nfs/dbraw/zinc/85/24/99/175852499.db2.gz BWHICAGTQZHYDO-NWDGAFQWSA-N 1 0 280.372 0.717 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(C[C@@H](O)c2ccc(F)cc2)CC1 ZINC000071877139 176286213 /nfs/dbraw/zinc/28/62/13/176286213.db2.gz BMLRLFOBCJYRPG-IUODEOHRSA-N 1 0 282.359 0.858 50 0 CCAARO CC1CC[NH+](C[C@H](O)CN2C(=O)CCC2=O)CC1 ZINC000071898291 176292655 /nfs/dbraw/zinc/29/26/55/176292655.db2.gz KOMKICVYNCKZMW-NSHDSACASA-N 1 0 254.330 0.228 50 0 CCAARO Cn1c(CCC(=O)N[C@H]2CC[C@H]2[NH3+])nc2cccnc21 ZINC000072135206 176322075 /nfs/dbraw/zinc/32/20/75/176322075.db2.gz SUNXRKARGXWHCF-ZJUUUORDSA-N 1 0 273.340 0.507 50 0 CCAARO Cc1noc(C)c1CC(=O)NC[C@@]1(O)CCC[NH2+]CC1 ZINC000072141839 176323497 /nfs/dbraw/zinc/32/34/97/176323497.db2.gz ZSDKVZUHFFDIKA-CQSZACIVSA-N 1 0 281.356 0.455 50 0 CCAARO CN(Cc1noc2c1CCCC2)C(=O)C[C@@H]1COCC[NH2+]1 ZINC000072165414 176331282 /nfs/dbraw/zinc/33/12/82/176331282.db2.gz WGFLSMLDJLBPCG-LLVKDONJSA-N 1 0 293.367 0.890 50 0 CCAARO CC(C)Cc1cc(C(=O)NC[C@@]2(O)CC[NH2+]C2)on1 ZINC000072174302 176333727 /nfs/dbraw/zinc/33/37/27/176333727.db2.gz AEFCTRFTEKUWGE-CYBMUJFWSA-N 1 0 267.329 0.327 50 0 CCAARO CN1CCO[C@@H](C[NH2+]CC(=O)NC2CCCCCC2)C1 ZINC000072267987 176353451 /nfs/dbraw/zinc/35/34/51/176353451.db2.gz JHTGEEKDPNDJGH-AWEZNQCLSA-N 1 0 283.416 0.746 50 0 CCAARO Cc1nc(C)c(CN2C(=O)NC3(CC[NH2+]CC3)C2=O)o1 ZINC000077303938 177250895 /nfs/dbraw/zinc/25/08/95/177250895.db2.gz PEZAHUXIXXXLCJ-UHFFFAOYSA-N 1 0 278.312 0.465 50 0 CCAARO CCCc1ccc(CN2C[C@H]([NH3+])C[C@H]2C(=O)NC)o1 ZINC000077319311 177252123 /nfs/dbraw/zinc/25/21/23/177252123.db2.gz ALMASVLLXOAZTB-MFKMUULPSA-N 1 0 265.357 0.880 50 0 CCAARO CCN(CC(F)(F)F)C(=O)c1cn(CC[NH3+])nn1 ZINC000077386795 177261994 /nfs/dbraw/zinc/26/19/94/177261994.db2.gz JVKLCAJGFXWYFZ-UHFFFAOYSA-N 1 0 265.239 0.261 50 0 CCAARO COc1cnc(N2CCC([NH+]3CCC(O)CC3)CC2)nc1 ZINC000077405965 177264228 /nfs/dbraw/zinc/26/42/28/177264228.db2.gz PNNUGDUASHUMLL-UHFFFAOYSA-N 1 0 292.383 0.911 50 0 CCAARO Cc1cccnc1[C@H](C)NC(=O)c1cn(CC[NH3+])nn1 ZINC000077504770 177276275 /nfs/dbraw/zinc/27/62/75/177276275.db2.gz KUPNUUZVPLSWJI-JTQLQIEISA-N 1 0 274.328 0.431 50 0 CCAARO CC(C)Cc1cc(CNC(=O)c2cn(CC[NH3+])nn2)no1 ZINC000077565750 177281033 /nfs/dbraw/zinc/28/10/33/177281033.db2.gz OXRCSZLLUAATSL-UHFFFAOYSA-N 1 0 292.343 0.353 50 0 CCAARO C[C@@H]1CCCN(C(=O)c2cccn(C)c2=O)[C@@H]1C[NH3+] ZINC000299740425 287341423 /nfs/dbraw/zinc/34/14/23/287341423.db2.gz ZQANFYLYJILWLC-ZYHUDNBSSA-N 1 0 263.341 0.585 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@@H]3CCC[C@@H]3[NH3+])CC2)on1 ZINC000085367534 544494659 /nfs/dbraw/zinc/49/46/59/544494659.db2.gz XKDLAZYJQAHGLI-KGLIPLIRSA-N 1 0 292.383 0.755 50 0 CCAARO CCNC(=O)N1CCC[N@@H+](C2CCOCC2)CC1 ZINC000098012675 544553637 /nfs/dbraw/zinc/55/36/37/544553637.db2.gz HOZGXJHJDUOENI-UHFFFAOYSA-N 1 0 255.362 0.903 50 0 CCAARO Cn1ncnc1CCNc1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000222348834 544820076 /nfs/dbraw/zinc/82/00/76/544820076.db2.gz UPODHIZJEPWWBB-UHFFFAOYSA-N 1 0 288.359 0.047 50 0 CCAARO CC(C)C(=O)NCCNc1cc(C2CC([NH3+])C2)ncn1 ZINC000223401639 544824404 /nfs/dbraw/zinc/82/44/04/544824404.db2.gz NGMNEWWOZJXRRA-UHFFFAOYSA-N 1 0 277.372 0.865 50 0 CCAARO C[C@@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc(C[NH3+])cc1 ZINC000037821483 287670593 /nfs/dbraw/zinc/67/05/93/287670593.db2.gz OCSXKIXARUMCRL-ZWNOBZJWSA-N 1 0 275.352 0.871 50 0 CCAARO NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CCC[NH2+]C1 ZINC000037800800 274937538 /nfs/dbraw/zinc/93/75/38/274937538.db2.gz HMHKJVMQSNNNKS-OCCSQVGLSA-N 1 0 287.363 0.425 50 0 CCAARO CCN(C)c1nc(N2CCOCC2)nc2c1C[NH2+]CC2 ZINC000034676552 276310224 /nfs/dbraw/zinc/31/02/24/276310224.db2.gz XGSWGVTZIGLALC-UHFFFAOYSA-N 1 0 277.372 0.415 50 0 CCAARO CN1CCN([C@H]2C[N@H+](Cc3ccsc3)C[C@@H]2O)CC1 ZINC000215230987 277111977 /nfs/dbraw/zinc/11/19/77/277111977.db2.gz NOWQQBYVPRSFSI-KBPBESRZSA-N 1 0 281.425 0.541 50 0 CCAARO CC(C)[C@H](CNC(=O)[C@H]1CCS(=O)(=O)C1)[NH+](C)C ZINC000042031101 277896566 /nfs/dbraw/zinc/89/65/66/277896566.db2.gz JLNDXZFCJTUFQK-QWRGUYRKSA-N 1 0 276.402 0.124 50 0 CCAARO O=c1[nH]ccn1CCN1CCC([NH+]2CCCC2)CC1 ZINC000252481529 280387749 /nfs/dbraw/zinc/38/77/49/280387749.db2.gz CNOBZCHMUQFDGY-UHFFFAOYSA-N 1 0 264.373 0.737 50 0 CCAARO Cc1nc(S(=O)(=O)N2C[C@H]3CCC[N@H+]3C[C@@H]2C)cn1C ZINC000072282386 293354624 /nfs/dbraw/zinc/35/46/24/293354624.db2.gz HGSYRPHAVLMIDV-CMPLNLGQSA-N 1 0 298.412 0.586 50 0 CCAARO NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@]1(F)CC[NH2+]C1 ZINC000408519323 295164403 /nfs/dbraw/zinc/16/44/03/295164403.db2.gz ZBZCJEJQJPZFSU-IUODEOHRSA-N 1 0 291.326 0.127 50 0 CCAARO [NH3+]C1(C(=O)N2CC[C@@](O)(C(F)(F)F)C2)CCCC1 ZINC000178154143 295201873 /nfs/dbraw/zinc/20/18/73/295201873.db2.gz USPDKPOTAVLCAZ-JTQLQIEISA-N 1 0 266.263 0.784 50 0 CCAARO C[C@@H](CCNc1ncccc1C(N)=O)[NH+]1CCN(C)CC1 ZINC000534583107 328312476 /nfs/dbraw/zinc/31/24/76/328312476.db2.gz VBJAPPLFQAABFC-LBPRGKRZSA-N 1 0 291.399 0.618 50 0 CCAARO C[C@@H](Cc1cccnc1)NC(=O)CN(C)C1CC[NH2+]CC1 ZINC000534587698 328315964 /nfs/dbraw/zinc/31/59/64/328315964.db2.gz OQURPCFSKJQMDW-ZDUSSCGKSA-N 1 0 290.411 0.813 50 0 CCAARO O=C(c1ccoc1)N1CCCN(C(=O)[C@H]2C=CC[NH2+]2)CC1 ZINC000534588814 328316705 /nfs/dbraw/zinc/31/67/05/328316705.db2.gz LATKAVQKMFIQSF-CYBMUJFWSA-N 1 0 289.335 0.482 50 0 CCAARO CC(=O)NCC(=O)NC[C@@H]1CC[N@@H+](C2CCCCC2)C1 ZINC000534642245 328329105 /nfs/dbraw/zinc/32/91/05/328329105.db2.gz ZUQWTRIUNLGKJE-ZDUSSCGKSA-N 1 0 281.400 0.893 50 0 CCAARO CC(C)[C@@H](NC(=O)CSCC(N)=O)c1nccn1C ZINC000534641745 328328867 /nfs/dbraw/zinc/32/88/67/328328867.db2.gz MZPQFCHQTDTJSF-LLVKDONJSA-N 1 0 284.385 0.452 50 0 CCAARO O=C(Cn1ccc(=O)cc1)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000534640863 328336072 /nfs/dbraw/zinc/33/60/72/328336072.db2.gz KGGOFHDKKJTOLS-LBPRGKRZSA-N 1 0 275.352 0.449 50 0 CCAARO CC(C)n1nccc1S(=O)(=O)N1CC[C@H](C[NH3+])C1 ZINC000534641449 328336207 /nfs/dbraw/zinc/33/62/07/328336207.db2.gz PERXYZHQPMIBJI-SNVBAGLBSA-N 1 0 272.374 0.433 50 0 CCAARO O=C(C[NH+]1CCCCCCC1)NCCn1ccnn1 ZINC000534651121 328337474 /nfs/dbraw/zinc/33/74/74/328337474.db2.gz QNCDCPWVVFXXLA-UHFFFAOYSA-N 1 0 265.361 0.660 50 0 CCAARO COC(=O)N1CCCC[C@H]1C(=O)N1C[C@H]2CC[C@@H](C1)[C@@H]2[NH3+] ZINC000534656667 328340114 /nfs/dbraw/zinc/34/01/14/328340114.db2.gz UYLBRWWIEPTUTG-RNJOBUHISA-N 1 0 295.383 0.803 50 0 CCAARO Cc1nc(CNC(=O)[C@@H]2C=CC[NH2+]2)nc2c1CCCC2 ZINC000534658145 328340913 /nfs/dbraw/zinc/34/09/13/328340913.db2.gz DNFLSUXQJHIEQW-ZDUSSCGKSA-N 1 0 272.352 0.808 50 0 CCAARO [NH3+]C[C@@H]1CCN(C(=O)CN2Cc3ccccc3C2)C1 ZINC000534661408 328349568 /nfs/dbraw/zinc/34/95/68/328349568.db2.gz RZDYMMRYNLSDKM-LBPRGKRZSA-N 1 0 259.353 0.809 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)C2CCN(C(C)=O)CC2)[C@@H](OC)C1 ZINC000534662129 328350062 /nfs/dbraw/zinc/35/00/62/328350062.db2.gz AJBKZMULSJEJDX-KBPBESRZSA-N 1 0 297.399 0.080 50 0 CCAARO CS(=O)(=O)C[C@H]1CCCN(C(=O)C2CC[NH2+]CC2)C1 ZINC000381847955 328450700 /nfs/dbraw/zinc/45/07/00/328450700.db2.gz KYANZDJLIKAVKT-NSHDSACASA-N 1 0 288.413 0.269 50 0 CCAARO O[C@]1(CNCCOc2cccc3cccnc32)CC[NH2+]C1 ZINC000077420855 327132136 /nfs/dbraw/zinc/13/21/36/327132136.db2.gz PIMYGGMGSAIKIO-MRXNPFEDSA-N 1 0 287.363 0.928 50 0 CCAARO CC(=O)c1ccc(S(=O)(=O)NCC(C)(C)[NH3+])cc1 ZINC000096483364 527333489 /nfs/dbraw/zinc/33/34/89/527333489.db2.gz HOVIZXSNUOFAKY-UHFFFAOYSA-N 1 0 270.354 0.905 50 0 CCAARO CC(C)[N@@H+]1CC[C@@H](CN(C)S(=O)(=O)c2cn[nH]c2)C1 ZINC000670459198 545236378 /nfs/dbraw/zinc/23/63/78/545236378.db2.gz TUZGNIAPQKLFQS-NSHDSACASA-N 1 0 286.401 0.761 50 0 CCAARO CC[C@H](C(N)=O)[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(C)=O ZINC000257365331 567927595 /nfs/dbraw/zinc/92/75/95/567927595.db2.gz LNAPRRBTQWBTNU-JHJVBQTASA-N 1 0 267.373 0.726 50 0 CCAARO CC1=C(C(=O)NCC[C@H]2CCC[N@H+]2C)OCCO1 ZINC000952976452 614950102 /nfs/dbraw/zinc/95/01/02/614950102.db2.gz NNMUVHMDJHUJSL-LLVKDONJSA-N 1 0 254.330 0.865 50 0 CCAARO CCOCC[N@@H+]1CCC[C@H](CNC(=O)c2ccnnc2)C1 ZINC000952977456 615252081 /nfs/dbraw/zinc/25/20/81/615252081.db2.gz NAOBSVGPCVNJKA-CYBMUJFWSA-N 1 0 292.383 0.955 50 0 CCAARO CC[C@H]([NH2+][C@@H]1CCC[C@H]1OC)C(=O)N1CCOCC1 ZINC000864235490 615821551 /nfs/dbraw/zinc/82/15/51/615821551.db2.gz ZSJPZECRLSYPMX-YNEHKIRRSA-N 1 0 270.373 0.781 50 0 CCAARO Cn1nccc1C(=O)N1CCCC[C@H]([NH+](C)C)C1 ZINC000952983598 615991388 /nfs/dbraw/zinc/99/13/88/615991388.db2.gz WCBJLXTUGVYNMQ-NSHDSACASA-N 1 0 250.346 0.976 50 0 CCAARO CN(CC(C)(C)CO)C(=O)CN1CC[C@@H]([NH+](C)C)C1 ZINC000952973508 616051355 /nfs/dbraw/zinc/05/13/55/616051355.db2.gz SSSYAYIKUSAGPU-GFCCVEGCSA-N 1 0 271.405 0.099 50 0 CCAARO CNS(=O)(=O)N[C@@H]1[C@H]2C[N@H+](Cc3ccccc3)C[C@H]21 ZINC000888095648 617031277 /nfs/dbraw/zinc/03/12/77/617031277.db2.gz AESLFQQTJYVZLY-ITGUQSILSA-N 1 0 281.381 0.171 50 0 CCAARO CO[C@]12CC[N@H+](CCn3ccnc3)[C@H]1C[C@@H](O)CC2 ZINC000299775971 625660637 /nfs/dbraw/zinc/66/06/37/625660637.db2.gz MEVAJQRPDGENTR-MELADBBJSA-N 1 0 265.357 0.887 50 0 CCAARO Cn1ccnc1CN1C[C@@H](CO)C[C@H](C[NH+]2CCCC2)C1 ZINC000091966323 624983805 /nfs/dbraw/zinc/98/38/05/624983805.db2.gz QLMZVXQPRHEHGV-CABCVRRESA-N 1 0 292.427 0.946 50 0 CCAARO O=C1N(CC2CCC2)CCC[C@]1(O)C[N@@H+]1CCCOCC1 ZINC000012703010 650047907 /nfs/dbraw/zinc/04/79/07/650047907.db2.gz WNDJVODZUKHBOJ-INIZCTEOSA-N 1 0 296.411 0.862 50 0 CCAARO COCC(=O)N1CCC2(C[N@@H+](C)C[C@@H]2COC)CC1 ZINC000169789822 637059244 /nfs/dbraw/zinc/05/92/44/637059244.db2.gz PXVKFRNFISFJBS-GFCCVEGCSA-N 1 0 270.373 0.450 50 0 CCAARO C[C@@H]1NC(=O)[C@H]2C[N@H+](CC3CCCCC3)CCN2C1=O ZINC000014541859 650402607 /nfs/dbraw/zinc/40/26/07/650402607.db2.gz SCDCVAQLNQIWKT-WCQYABFASA-N 1 0 279.384 0.598 50 0 CCAARO CC(C)C[N@@H+]1CCNC(=O)[C@H]1CC(=O)NCCOC(C)C ZINC000012442999 639611989 /nfs/dbraw/zinc/61/19/89/639611989.db2.gz QEMNRLQSIDELSB-CYBMUJFWSA-N 1 0 299.415 0.374 50 0 CCAARO O=C(C[C@@]1(O)CCC[NH2+]C1)NC[C@@H](O)c1ccc(F)cc1 ZINC000864091687 645171245 /nfs/dbraw/zinc/17/12/45/645171245.db2.gz GZJGATRPXHKSGW-HIFRSBDPSA-N 1 0 296.342 0.480 50 0 CCAARO CC[N@@H+]1CCCC[C@H]1C(=O)NC[C@@H](O)c1nccn1C ZINC000020149170 651035832 /nfs/dbraw/zinc/03/58/32/651035832.db2.gz OUUPUFBBIBINGK-NWDGAFQWSA-N 1 0 280.372 0.444 50 0 CCAARO Cc1ncc2c(c1-c1noc([C@@H]3CNC(=O)C3)n1)CC[NH2+]C2 ZINC000020454618 651049668 /nfs/dbraw/zinc/04/96/68/651049668.db2.gz LTXZZPFFFYOXAU-VIFPVBQESA-N 1 0 299.334 0.689 50 0 CCAARO Cc1c[nH]c(CNCC[N@@H+]2CCC[C@H](CO)C2)n1 ZINC000952984423 649614954 /nfs/dbraw/zinc/61/49/54/649614954.db2.gz VAUQISASZILPEY-LBPRGKRZSA-N 1 0 252.362 0.512 50 0 CCAARO CCc1nccn1CC(=O)N1C[C@@H]2CC[N@H+](C)[C@@H]2C1 ZINC000243892375 800839646 /nfs/dbraw/zinc/83/96/46/800839646.db2.gz AHEPDQKXTDIATE-NWDGAFQWSA-N 1 0 262.357 0.608 50 0 CCAARO CN(Cc1ncc[nH]1)C(=O)NCC[N@@H+]1CCCC[C@@H]1CO ZINC000426387231 812765628 /nfs/dbraw/zinc/76/56/28/812765628.db2.gz HTANPKQOBIJLRE-GFCCVEGCSA-N 1 0 295.387 0.398 50 0 CCAARO C[C@@H](C(=O)NCCn1ccnn1)[NH+]1CCCCC1 ZINC000426399372 812770853 /nfs/dbraw/zinc/77/08/53/812770853.db2.gz IFHAXNOUXGFCGB-NSHDSACASA-N 1 0 251.334 0.269 50 0 CCAARO C[NH+](C)[C@H]1CCCN(C(=O)NCc2nc[nH]n2)CC1 ZINC000426621579 812928374 /nfs/dbraw/zinc/92/83/74/812928374.db2.gz HYPMNHDIPZRLBW-JTQLQIEISA-N 1 0 266.349 0.430 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNS(=O)(=O)C(C)C)C1 ZINC000824412439 821630966 /nfs/dbraw/zinc/63/09/66/821630966.db2.gz RZKWFVWEQPZWAH-NSHDSACASA-N 1 0 264.391 0.283 50 0 CCAARO CN(C)C(=O)[C@H]1CN(C(=O)CCC[NH+]2CCCC2)CCO1 ZINC000827789287 821693131 /nfs/dbraw/zinc/69/31/31/821693131.db2.gz DWMWTBJKPUQNRQ-CYBMUJFWSA-N 1 0 297.399 0.178 50 0 CCAARO C[N@H+](CC(=O)N[C@@H]1CC=CC[C@H]1C(N)=O)C1CCCC1 ZINC000828034877 821724344 /nfs/dbraw/zinc/72/43/44/821724344.db2.gz YCQKPVOMPYHOER-CHWSQXEVSA-N 1 0 279.384 0.797 50 0 CCAARO Cc1nncn1CC[NH+]1CCC([C@@H](C)CO)CC1 ZINC000828652166 821798532 /nfs/dbraw/zinc/79/85/32/821798532.db2.gz SNSHFMASACSMNX-NSHDSACASA-N 1 0 252.362 0.927 50 0 CCAARO OC[C@]1(O)CCN(C2CC[NH+](C3CCCC3)CC2)C1 ZINC000828697653 821809326 /nfs/dbraw/zinc/80/93/26/821809326.db2.gz PYUZGVKCXCXJOY-HNNXBMFYSA-N 1 0 268.401 0.823 50 0 CCAARO COc1cc(C(=O)NCC[N@@H+]2CCC[C@H](CO)C2)ccn1 ZINC000828711263 821812419 /nfs/dbraw/zinc/81/24/19/821812419.db2.gz WDXXKETZCQCPTB-LBPRGKRZSA-N 1 0 293.367 0.524 50 0 CCAARO Nc1ncccc1C[NH+]1CCC2(CC1)[C@H](O)C[C@@H]2O ZINC000219554487 839585161 /nfs/dbraw/zinc/58/51/61/839585161.db2.gz GRIKWGDYDYODGH-TXEJJXNPSA-N 1 0 263.341 0.372 50 0 CCAARO C=CC(=O)N(CC)CC(=O)N1C[C@@H](C)[N@H+](C)C[C@H]1C ZINC000585135443 839618351 /nfs/dbraw/zinc/61/83/51/839618351.db2.gz KBCWJERAMPPBMS-VXGBXAGGSA-N 1 0 267.373 0.572 50 0 CCAARO CCCCNC(=O)N1CC[NH+]([C@H]2CCOC[C@@H]2OC)CC1 ZINC000952880222 841583103 /nfs/dbraw/zinc/58/31/03/841583103.db2.gz CBURBYHHBZLDAF-KBPBESRZSA-N 1 0 299.415 0.918 50 0 CCAARO CN(C)C(=O)c1ccc(CN2C[C@@H]3CC[C@H](CC2=O)[NH2+]3)o1 ZINC000095508549 185001018 /nfs/dbraw/zinc/00/10/18/185001018.db2.gz HWRYFOGJJSSFHR-MNOVXSKESA-N 1 0 291.351 0.834 50 0 CCAARO C[NH+](C)CCCn1ccnc1[C@@H]1CCCN(C(=O)CO)C1 ZINC000095515277 185001524 /nfs/dbraw/zinc/00/15/24/185001524.db2.gz XCZMLKGOZLIIRP-CYBMUJFWSA-N 1 0 294.399 0.533 50 0 CCAARO C[NH+](C)C[C@@H]1CN(CCOCC(F)(F)F)CCO1 ZINC000069818978 282127788 /nfs/dbraw/zinc/12/77/88/282127788.db2.gz AXBDTKRTLVLUIA-SNVBAGLBSA-N 1 0 270.295 0.828 50 0 CCAARO CN(CCS(C)(=O)=O)C(=O)[C@H]([NH3+])Cc1ccccc1 ZINC000094301241 349565565 /nfs/dbraw/zinc/56/55/65/349565565.db2.gz GSCCBDGHIIKHBD-GFCCVEGCSA-N 1 0 284.381 0.059 50 0 CCAARO Cc1nc(C(=O)N(CCO)CC[NH+](C)C)cs1 ZINC000096140983 185106692 /nfs/dbraw/zinc/10/66/92/185106692.db2.gz SZEHOXQQAQOGCO-UHFFFAOYSA-N 1 0 257.359 0.448 50 0 CCAARO [NH3+][C@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1O ZINC000095077213 349588918 /nfs/dbraw/zinc/58/89/18/349588918.db2.gz VKBBZJXAWNVLSE-RYUDHWBXSA-N 1 0 250.298 0.717 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CN(Cc2ncc[nH]2)C[C@@H]1CO ZINC000095351983 349602167 /nfs/dbraw/zinc/60/21/67/349602167.db2.gz KHHBNKIUNJHWMU-CHWSQXEVSA-N 1 0 282.388 0.028 50 0 CCAARO CC(C)Cc1cc(-c2cn(C[C@H]3C[NH2+]CCO3)nn2)n[nH]1 ZINC000095374056 349604220 /nfs/dbraw/zinc/60/42/20/349604220.db2.gz RHUKZWWPPDLOHM-GFCCVEGCSA-N 1 0 290.371 0.855 50 0 CCAARO Cn1ncnc1CCNC(=O)CC[C@H]1CCCC[N@@H+]1C ZINC000095384782 349606278 /nfs/dbraw/zinc/60/62/78/349606278.db2.gz MGZCXTGHPQWHHB-GFCCVEGCSA-N 1 0 279.388 0.738 50 0 CCAARO CS(=O)(=O)N1CCC[C@@H]1C[NH2+]Cc1ccccn1 ZINC000095435713 349611085 /nfs/dbraw/zinc/61/10/85/349611085.db2.gz CIWGLCOULCJQFI-GFCCVEGCSA-N 1 0 269.370 0.595 50 0 CCAARO CN(C)C(=O)C1CC[NH+]([C@@H]2CCCN(C)C2=O)CC1 ZINC000095466128 349613409 /nfs/dbraw/zinc/61/34/09/349613409.db2.gz BMKGPERSIIVWBJ-GFCCVEGCSA-N 1 0 267.373 0.407 50 0 CCAARO C[C@H]1[C@H](C)[N@H+](C)CCN1C(=O)Cn1ccccc1=O ZINC000095983386 349615326 /nfs/dbraw/zinc/61/53/26/349615326.db2.gz YMGIWLUTBWDLPD-RYUDHWBXSA-N 1 0 263.341 0.399 50 0 CCAARO c1ncn(CCC[NH2+]C2CCN(c3ncccn3)CC2)n1 ZINC000095521715 349615393 /nfs/dbraw/zinc/61/53/93/349615393.db2.gz WDBSTCLSMZQRHK-UHFFFAOYSA-N 1 0 287.371 0.717 50 0 CCAARO O=c1[nH]c2ccccc2nc1CN1CC[NH+](CCO)CC1 ZINC000097160134 349631019 /nfs/dbraw/zinc/63/10/19/349631019.db2.gz DJZOAODDFRVXRS-UHFFFAOYSA-N 1 0 288.351 0.033 50 0 CCAARO COC[C@@H](O)CN1CCC([NH2+][C@@H]2CCCSC2)CC1 ZINC000097370855 349639117 /nfs/dbraw/zinc/63/91/17/349639117.db2.gz OEBYMHODFMGVNQ-KGLIPLIRSA-N 1 0 288.457 0.943 50 0 CCAARO [NH3+][C@H]1c2ccccc2C[C@@H]1NC(=O)CCN1CCCC1=O ZINC000097797646 349647880 /nfs/dbraw/zinc/64/78/80/349647880.db2.gz CTCNVCCEBSNCTB-BBRMVZONSA-N 1 0 287.363 0.740 50 0 CCAARO COc1cc2c(cc1C(=O)N1CC[NH2+]C[C@@H](O)C1)CCC2 ZINC000097632037 349644821 /nfs/dbraw/zinc/64/48/21/349644821.db2.gz KXUXQHKGCCPYHD-CYBMUJFWSA-N 1 0 290.363 0.590 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@@H+]1CCC[C@@H]1Cn1cccn1 ZINC000106844472 349733499 /nfs/dbraw/zinc/73/34/99/349733499.db2.gz NOCFNDYHVQQPLM-ZIAGYGMSSA-N 1 0 275.356 0.605 50 0 CCAARO Cc1nc(CN2CCC[C@@H](N(C)[C@H]3CCOC3=O)C2)no1 ZINC000106929366 349734751 /nfs/dbraw/zinc/73/47/51/349734751.db2.gz IGRWNWIHYBYFNM-NEPJUHHUSA-N 1 0 294.355 0.590 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)CCOc1cccc(C(N)=O)c1 ZINC000126159823 187221635 /nfs/dbraw/zinc/22/16/35/187221635.db2.gz CWKWKBOUTKTPGB-NSHDSACASA-N 1 0 291.351 0.375 50 0 CCAARO O=C(NC[C@H]1CCC[NH2+]1)c1ccccc1-n1cnnc1 ZINC000097217537 185566790 /nfs/dbraw/zinc/56/67/90/185566790.db2.gz YEWRFJVSAZTMQJ-LLVKDONJSA-N 1 0 271.324 0.749 50 0 CCAARO c1nc(N2CCOCC2)ncc1CN1CC[C@H]2C[NH2+]C[C@H]21 ZINC000077455459 136508377 /nfs/dbraw/zinc/50/83/77/136508377.db2.gz NWRSYZLPIKOJCX-UONOGXRCSA-N 1 0 289.383 0.107 50 0 CCAARO O[C@@H](C[NH+]1CCN(Cc2cccnc2)CC1)C1CC1 ZINC000085436865 179062746 /nfs/dbraw/zinc/06/27/46/179062746.db2.gz WKVAJTRTLIUGJT-HNNXBMFYSA-N 1 0 261.369 0.970 50 0 CCAARO Cc1ccc(OC[C@H](O)C[NH+](CCO)CCO)c(C)c1 ZINC000002388714 347967281 /nfs/dbraw/zinc/96/72/81/347967281.db2.gz FKMPEHXRRXIFLS-CQSZACIVSA-N 1 0 283.368 0.330 50 0 CCAARO C[NH+](C)CCNC(=O)CNC(=O)C1CCCCC1 ZINC000002684012 347970535 /nfs/dbraw/zinc/97/05/35/347970535.db2.gz NYUKRGGUNUZMIB-UHFFFAOYSA-N 1 0 255.362 0.361 50 0 CCAARO C[NH2+]C[C@H](O)CN1CCN(c2ccccc2OC)CC1 ZINC000000227549 347942356 /nfs/dbraw/zinc/94/23/56/347942356.db2.gz AJBTULAKPQTSBZ-ZDUSSCGKSA-N 1 0 279.384 0.398 50 0 CCAARO Cc1ccc2c(c1)N(CC(=O)NCC[NH+](C)C)C(=O)CO2 ZINC000003907226 347987431 /nfs/dbraw/zinc/98/74/31/347987431.db2.gz OVUZQQHPQAHRGK-UHFFFAOYSA-N 1 0 291.351 0.398 50 0 CCAARO [NH3+]CCC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000011755154 348018549 /nfs/dbraw/zinc/01/85/49/348018549.db2.gz AKKXVWGEPWZYQC-UHFFFAOYSA-N 1 0 251.305 0.823 50 0 CCAARO Cc1ccc(CC(=O)NC2CCN(CC(N)=O)CC2)cc1 ZINC000012740709 348020797 /nfs/dbraw/zinc/02/07/97/348020797.db2.gz HRRGZKNPDFXSMC-UHFFFAOYSA-N 1 0 289.379 0.603 50 0 CCAARO O=C(CCN1CC[NH+](CCO)CC1)Nc1ccccc1F ZINC000019841584 348071511 /nfs/dbraw/zinc/07/15/11/348071511.db2.gz HCWYRIKHMDTGBH-UHFFFAOYSA-N 1 0 295.358 0.764 50 0 CCAARO CC(=O)NCCNc1cc(N2CCCC2)nc(C)[nH+]1 ZINC000036708047 348168470 /nfs/dbraw/zinc/16/84/70/348168470.db2.gz AORCCXHULMPPOU-UHFFFAOYSA-N 1 0 263.345 0.933 50 0 CCAARO CC(=O)N1CCN(CCOc2ccc(CC[NH3+])cc2)CC1 ZINC000037050103 348184620 /nfs/dbraw/zinc/18/46/20/348184620.db2.gz GCVSBTVGTCLACU-UHFFFAOYSA-N 1 0 291.395 0.731 50 0 CCAARO CCOC(=O)c1ccc(N2CC[NH+](CCO)CC2)c(N)c1 ZINC000041079608 348245974 /nfs/dbraw/zinc/24/59/74/348245974.db2.gz LSVDFVQSWIIZDZ-UHFFFAOYSA-N 1 0 293.367 0.560 50 0 CCAARO Cc1ccc(F)cc1S(=O)(=O)N1CCO[C@@H](C[NH3+])C1 ZINC000041161976 348249471 /nfs/dbraw/zinc/24/94/71/348249471.db2.gz BATGHMREPOJDDE-NSHDSACASA-N 1 0 288.344 0.482 50 0 CCAARO CC[NH+]1CCN(CCCNC(=O)c2cnc(C)cn2)CC1 ZINC000041443325 348255276 /nfs/dbraw/zinc/25/52/76/348255276.db2.gz MKWKYMZRFUVVKJ-UHFFFAOYSA-N 1 0 291.399 0.542 50 0 CCAARO COCc1nc(CNc2cc(CC[NH3+])nc(C)n2)no1 ZINC000039405775 348229743 /nfs/dbraw/zinc/22/97/43/348229743.db2.gz WKPWEUNJBOQJDL-UHFFFAOYSA-N 1 0 278.316 0.428 50 0 CCAARO O=C([C@@H]1C[NH2+]CCO1)N1CCN(c2ccccc2F)CC1 ZINC000043709282 348313245 /nfs/dbraw/zinc/31/32/45/348313245.db2.gz JMDHJYXPHAZXBJ-AWEZNQCLSA-N 1 0 293.342 0.463 50 0 CCAARO COCCNC(=O)C[N@H+](C)CCc1ccccc1 ZINC000053141352 348520719 /nfs/dbraw/zinc/52/07/19/348520719.db2.gz GMLAKIVNAMDVOA-UHFFFAOYSA-N 1 0 250.342 0.924 50 0 CCAARO CC(C)C[C@@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(N)=O ZINC000055145672 348571121 /nfs/dbraw/zinc/57/11/21/348571121.db2.gz FHQWMALYJBMVMD-QWHCGFSZSA-N 1 0 277.368 0.573 50 0 CCAARO Cn1cc(CC[NH2+]C[C@@H]2CNc3ccnn3C2)cn1 ZINC000058294389 348624765 /nfs/dbraw/zinc/62/47/65/348624765.db2.gz ITKLLGKXMVCCBQ-GFCCVEGCSA-N 1 0 260.345 0.491 50 0 CCAARO C[N@H+](Cc1ccc(-n2cccn2)cc1)C(CO)CO ZINC000065455367 348717170 /nfs/dbraw/zinc/71/71/70/348717170.db2.gz CEHRIWZLANWFRU-UHFFFAOYSA-N 1 0 261.325 0.657 50 0 CCAARO Cc1nn(C)c(N(C)C)c1C[NH2+]CCNC(=O)C1CC1 ZINC000065552895 348721299 /nfs/dbraw/zinc/72/12/99/348721299.db2.gz YCOZGTRNNUWNEN-UHFFFAOYSA-N 1 0 279.388 0.410 50 0 CCAARO Cn1c(C[NH2+]C[C@@H]2CN(C)CCO2)nc2ccccc21 ZINC000065614992 348724063 /nfs/dbraw/zinc/72/40/63/348724063.db2.gz KODBFLDBNSNPJU-GFCCVEGCSA-N 1 0 274.368 0.994 50 0 CCAARO CC(C)NS(=O)(=O)CC[NH2+]Cc1cccnc1 ZINC000066324223 348739791 /nfs/dbraw/zinc/73/97/91/348739791.db2.gz RIAZOZWXBKUYEG-UHFFFAOYSA-N 1 0 257.359 0.499 50 0 CCAARO O=c1[nH]c(NCC[C@@H]2CCCCO2)nc2c1CC[NH2+]CC2 ZINC000063868619 348694933 /nfs/dbraw/zinc/69/49/33/348694933.db2.gz LUIIWAUAVURUKW-NSHDSACASA-N 1 0 292.383 0.829 50 0 CCAARO COc1ccc([C@@H](C)n2c(CC[NH3+])n[nH]c2=O)cc1 ZINC000065373524 348711737 /nfs/dbraw/zinc/71/17/37/348711737.db2.gz UTNWCFAKESZUJO-SECBINFHSA-N 1 0 262.313 0.691 50 0 CCAARO CC[N@@H+]1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1(C)C ZINC000067919684 348790048 /nfs/dbraw/zinc/79/00/48/348790048.db2.gz QDHCLFHKFYYQLP-UHFFFAOYSA-N 1 0 252.318 0.259 50 0 CCAARO COCCC[NH+]1CCN(Cc2nccn2C)CC1 ZINC000069463990 348847143 /nfs/dbraw/zinc/84/71/43/348847143.db2.gz QEAAKNNYFZTULM-UHFFFAOYSA-N 1 0 252.362 0.574 50 0 CCAARO CCN1CCN(C(=O)[C@@H](C)[NH2+][C@@H](C)Cn2cccn2)CC1 ZINC000069443341 348845788 /nfs/dbraw/zinc/84/57/88/348845788.db2.gz DQVJJMAKXBWVBF-UONOGXRCSA-N 1 0 293.415 0.414 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CCCS(=O)(=O)N(C)C)c1 ZINC000069520672 348850379 /nfs/dbraw/zinc/85/03/79/348850379.db2.gz GQPCIWYHUPCUCA-LBPRGKRZSA-N 1 0 288.417 0.451 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(CCC(=O)NC(C)(C)C)CC1 ZINC000069950537 348867865 /nfs/dbraw/zinc/86/78/65/348867865.db2.gz FGPGBSINIHUQLO-GFCCVEGCSA-N 1 0 271.405 0.290 50 0 CCAARO CCOCC[N@@H+]1CCN(CCn2cncn2)C[C@@H]1C ZINC000069950702 348868224 /nfs/dbraw/zinc/86/82/24/348868224.db2.gz OIHXLKGSMKBLBF-ZDUSSCGKSA-N 1 0 267.377 0.321 50 0 CCAARO C[C@@H](C(=O)NCC(F)(F)F)N1CCO[C@H](C[NH+](C)C)C1 ZINC000070021120 348869638 /nfs/dbraw/zinc/86/96/38/348869638.db2.gz UYPVYSHQABILQK-VHSXEESVSA-N 1 0 297.321 0.316 50 0 CCAARO Cn1cc([C@H]2CCC[N@@H+]2C[C@H](O)CN2CCOCC2)cn1 ZINC000071799314 348912152 /nfs/dbraw/zinc/91/21/52/348912152.db2.gz ZGAGGOGYXGQUKD-HUUCEWRRSA-N 1 0 294.399 0.250 50 0 CCAARO O=C1CCCN1CC[NH2+][C@H]1CCCN(c2cccnn2)C1 ZINC000071859702 348912201 /nfs/dbraw/zinc/91/22/01/348912201.db2.gz RKCKXRDFCJHYCD-ZDUSSCGKSA-N 1 0 289.383 0.657 50 0 CCAARO O[C@H](Cn1cccn1)C[N@@H+]1CCC[C@@H]1Cn1cccn1 ZINC000071878595 348912737 /nfs/dbraw/zinc/91/27/37/348912737.db2.gz NOCFNDYHVQQPLM-KGLIPLIRSA-N 1 0 275.356 0.605 50 0 CCAARO CCC(=O)N1CCC[C@H]1[C@@H]1CCC[N@@H+]1CC(=O)NC ZINC000072268864 348917536 /nfs/dbraw/zinc/91/75/36/348917536.db2.gz VKOGSILDSSDYEH-RYUDHWBXSA-N 1 0 267.373 0.598 50 0 CCAARO Cn1cccc1C(=O)N1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000072268984 348917665 /nfs/dbraw/zinc/91/76/65/348917665.db2.gz YIHFKYOCLBECHD-OCCSQVGLSA-N 1 0 277.368 0.696 50 0 CCAARO O=C(C1CCOCC1)N1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000072269301 348917817 /nfs/dbraw/zinc/91/78/17/348917817.db2.gz CULIJESRZKYVHB-KGLIPLIRSA-N 1 0 282.384 0.471 50 0 CCAARO CN(Cc1cccs1)C(=O)C[NH2+]C[C@@H]1CN(C)CCO1 ZINC000072267970 348917882 /nfs/dbraw/zinc/91/78/82/348917882.db2.gz ZUBBEQCQHVGKMK-GFCCVEGCSA-N 1 0 297.424 0.627 50 0 CCAARO NC(=O)NC(=O)C[N@@H+]1CCC[C@H]1C[C@@H](O)c1cccs1 ZINC000075105955 349021708 /nfs/dbraw/zinc/02/17/08/349021708.db2.gz LQALPMOZFNUFOT-VHSXEESVSA-N 1 0 297.380 0.831 50 0 CCAARO COCC(=O)N[C@H]1C[C@@H](CO)[N@H+](Cc2sccc2C)C1 ZINC000075403551 349034041 /nfs/dbraw/zinc/03/40/41/349034041.db2.gz RIJZKHIVCVRREV-RYUDHWBXSA-N 1 0 298.408 0.754 50 0 CCAARO C[C@@]1([C@H]2CCC[N@H+](Cc3ccccn3)C2)NC(=O)NC1=O ZINC000076059147 349067046 /nfs/dbraw/zinc/06/70/46/349067046.db2.gz ATHPUBASIANEFK-NHYWBVRUSA-N 1 0 288.351 0.892 50 0 CCAARO C[C@]1([C@@H]2CCC[N@H+](Cc3ccccn3)C2)NC(=O)NC1=O ZINC000076059145 349067513 /nfs/dbraw/zinc/06/75/13/349067513.db2.gz ATHPUBASIANEFK-IAQYHMDHSA-N 1 0 288.351 0.892 50 0 CCAARO [NH3+][C@@H](CO)C(=O)N1CCC(c2nccn2CC2CC2)CC1 ZINC000082096484 349291088 /nfs/dbraw/zinc/29/10/88/349291088.db2.gz PPMKECYCVCCLHD-ZDUSSCGKSA-N 1 0 292.383 0.319 50 0 CCAARO O=C(NC[C@@H]1C[C@H](F)C[NH2+]1)c1ccnc(-n2cnnc2)c1 ZINC000082158008 349292196 /nfs/dbraw/zinc/29/21/96/349292196.db2.gz JEVXRPXSXCLKOJ-QWRGUYRKSA-N 1 0 290.302 0.092 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2ccnc(C)n2)CC1 ZINC000089730149 349402657 /nfs/dbraw/zinc/40/26/57/349402657.db2.gz FWRZUIDQFZJKFQ-UHFFFAOYSA-N 1 0 292.383 0.873 50 0 CCAARO CCOc1cc(N2CC[NH+]([C@H](CC)CO)CC2)ncn1 ZINC000125864328 350132409 /nfs/dbraw/zinc/13/24/09/350132409.db2.gz POANFSWBKJEZLH-GFCCVEGCSA-N 1 0 280.372 0.768 50 0 CCAARO COc1cc(N2CC[NH+](C3CCOCC3)CC2)ncn1 ZINC000126241512 350141850 /nfs/dbraw/zinc/14/18/50/350141850.db2.gz VLRZYYMQYUDFGH-UHFFFAOYSA-N 1 0 278.356 0.786 50 0 CCAARO O=C(Cc1cn2ccsc2n1)N[C@H]1CC[NH2+]C1 ZINC000126719326 350153220 /nfs/dbraw/zinc/15/32/20/350153220.db2.gz XCHAZQWTRLVUCC-QMMMGPOBSA-N 1 0 250.327 0.416 50 0 CCAARO CC(C)Cc1cc(C(=O)N[C@@H]2CC[NH2+]C2)n(C)n1 ZINC000091289225 180121640 /nfs/dbraw/zinc/12/16/40/180121640.db2.gz CZIZRLJVEQVNFB-SNVBAGLBSA-N 1 0 250.346 0.710 50 0 CCAARO C[NH+]1CCC2(CC1)c1nc[nH]c1CCN2S(C)(=O)=O ZINC000091604759 180204301 /nfs/dbraw/zinc/20/43/01/180204301.db2.gz OCXRPROSNVXOPZ-UHFFFAOYSA-N 1 0 284.385 0.148 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)CCc1ccsc1 ZINC000133925820 350348833 /nfs/dbraw/zinc/34/88/33/350348833.db2.gz PCMHDAMOWLBPFD-QWRGUYRKSA-N 1 0 254.355 0.784 50 0 CCAARO CNc1ncc(C(=O)N2C[C@H]([NH3+])[C@@H](C3CC3)C2)cn1 ZINC000092081044 180319422 /nfs/dbraw/zinc/31/94/22/180319422.db2.gz IEFYPAJVUXGITE-MNOVXSKESA-N 1 0 261.329 0.328 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C1 ZINC000151009556 350489468 /nfs/dbraw/zinc/48/94/68/350489468.db2.gz CVURHBKUFSRHNI-LLVKDONJSA-N 1 0 289.335 0.842 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2ccccc2OCC(N)=O)C1 ZINC000151005753 350489498 /nfs/dbraw/zinc/48/94/98/350489498.db2.gz XXDFDHDJLJEWDC-NSHDSACASA-N 1 0 291.351 0.375 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CCCN2CCCC2=O)C[C@@H]1C ZINC000106906614 186149275 /nfs/dbraw/zinc/14/92/75/186149275.db2.gz MVLNRZPUDLRRJF-KBPBESRZSA-N 1 0 283.416 0.386 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2ccc(N3CCCC3)nn2)C1 ZINC000150977260 350488172 /nfs/dbraw/zinc/48/81/72/350488172.db2.gz QGZZJMBTGPHTKD-LBPRGKRZSA-N 1 0 289.383 0.901 50 0 CCAARO O=C(NC[C@@H]1CCCc2ccccc21)[C@H]1C[C@H](O)C[NH2+]1 ZINC000151802866 350510927 /nfs/dbraw/zinc/51/09/27/350510927.db2.gz CYNFSSNDNZDFCD-KCQAQPDRSA-N 1 0 274.364 0.946 50 0 CCAARO CCCCn1nc(C(=O)N2C[C@@H](C)[NH2+][C@H](C)C2)ccc1=O ZINC000153893278 350567245 /nfs/dbraw/zinc/56/72/45/350567245.db2.gz SFEIMQVQFUJQOL-VXGBXAGGSA-N 1 0 292.383 0.866 50 0 CCAARO Cc1ncccc1C(=O)N1C[C@H](CO)C2(C1)CC[NH2+]CC2 ZINC000169782150 350838871 /nfs/dbraw/zinc/83/88/71/350838871.db2.gz ZBAAJKKINBXTPY-CYBMUJFWSA-N 1 0 289.379 0.824 50 0 CCAARO CN(C)C(=O)c1cn(CC[C@@H]2CCCC[NH2+]2)nn1 ZINC000169793072 350840222 /nfs/dbraw/zinc/84/02/22/350840222.db2.gz YYHWBHSBQSNYAP-JTQLQIEISA-N 1 0 251.334 0.512 50 0 CCAARO O=C(c1cn(CC[C@H]2CCCC[NH2+]2)nn1)N1CCOCC1 ZINC000169793075 350840810 /nfs/dbraw/zinc/84/08/10/350840810.db2.gz WILLVXIEHUQJII-GFCCVEGCSA-N 1 0 293.371 0.283 50 0 CCAARO COCCCNC(=O)N[C@H]1C[C@@H](C)[N@@H+](C2CC2)C1 ZINC000176483834 351176695 /nfs/dbraw/zinc/17/66/95/351176695.db2.gz YLKQREVUDCHEPB-MNOVXSKESA-N 1 0 255.362 0.947 50 0 CCAARO [NH3+]C[C@@H](NC(=O)[C@@H]1COCCN1)c1ccc2ccccc2c1 ZINC000192547526 351790325 /nfs/dbraw/zinc/79/03/25/351790325.db2.gz RKPWXRCQRYFVNL-CVEARBPZSA-N 1 0 299.374 0.944 50 0 CCAARO Cc1nn(C)c(Cl)c1S(=O)(=O)N1CC[C@@H]([NH3+])C1 ZINC000122734055 187048009 /nfs/dbraw/zinc/04/80/09/187048009.db2.gz UGSNZCOXFZDRFV-SSDOTTSWSA-N 1 0 278.765 0.104 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CN(C(=O)Cc2ccccc2F)CCO1 ZINC000195542214 351918684 /nfs/dbraw/zinc/91/86/84/351918684.db2.gz PHPPCKGHEXQWDO-ZWNOBZJWSA-N 1 0 266.316 0.943 50 0 CCAARO COC[C@@H]1CCCN1Cc1cc2n(n1)CCC[NH2+]C2 ZINC000216219374 351940179 /nfs/dbraw/zinc/94/01/79/351940179.db2.gz AWPYQTGVHOSDBR-ZDUSSCGKSA-N 1 0 264.373 0.987 50 0 CCAARO CCc1nc(C)c(CN2CC[N@H+](C)[C@@H](C(=O)[O-])C2)[nH]1 ZINC000216502726 351941900 /nfs/dbraw/zinc/94/19/00/351941900.db2.gz XJTQHOJUZWHJNU-LLVKDONJSA-N 1 0 266.345 0.481 50 0 CCAARO Cc1noc(CNC(=O)[C@@H]2CCc3nc(C)[nH]c3C2)n1 ZINC000225519407 352007861 /nfs/dbraw/zinc/00/78/61/352007861.db2.gz RZQHYQAVZCFFNE-SECBINFHSA-N 1 0 275.312 0.831 50 0 CCAARO CC(C)NS(=O)(=O)[C@H]1CCN(Cc2ccnc(N)c2)C1 ZINC000225615268 352009841 /nfs/dbraw/zinc/00/98/41/352009841.db2.gz YGNXBFBAOLBYSI-LBPRGKRZSA-N 1 0 298.412 0.566 50 0 CCAARO C[NH2+]C[C@H]1CCCN1S(=O)(=O)c1cn2c(n1)CCCC2 ZINC000225426711 352004572 /nfs/dbraw/zinc/00/45/72/352004572.db2.gz KUXKFSZROGFNSE-LLVKDONJSA-N 1 0 298.412 0.592 50 0 CCAARO CNC(=O)c1cncc(/C=C/C(=O)N2CC[NH2+][C@@H](C)C2)c1 ZINC000237209562 352253670 /nfs/dbraw/zinc/25/36/70/352253670.db2.gz TXUYXNRUNUYMKM-UFFNRZRYSA-N 1 0 288.351 0.275 50 0 CCAARO CCn1cc(S(=O)(=O)N2CC[N@@H+]3CCC[C@H]3C2)cn1 ZINC000245227379 352317285 /nfs/dbraw/zinc/31/72/85/352317285.db2.gz FHZXWPAHZSKREM-NSHDSACASA-N 1 0 284.385 0.372 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N1CCCC[C@@H]1C[NH3+] ZINC000237717449 352279865 /nfs/dbraw/zinc/27/98/65/352279865.db2.gz WVTSNHVISSFOAQ-GFCCVEGCSA-N 1 0 280.372 0.756 50 0 CCAARO Cn1cncc1C[NH2+]C[C@@]1(N2CCOCC2)CCSC1 ZINC000237932726 352290161 /nfs/dbraw/zinc/29/01/61/352290161.db2.gz KZYJWOUJYVEGIG-AWEZNQCLSA-N 1 0 296.440 0.718 50 0 CCAARO COCC[C@H](C)S(=O)(=O)N[C@H]1CCC[NH2+]C1 ZINC000240412868 352303756 /nfs/dbraw/zinc/30/37/56/352303756.db2.gz FOLGPBXBBJWGAF-UWVGGRQHSA-N 1 0 250.364 0.083 50 0 CCAARO C[C@@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1cccn1C ZINC000241588335 352305890 /nfs/dbraw/zinc/30/58/90/352305890.db2.gz PCBRPCYPVJXVPI-DGCLKSJQSA-N 1 0 285.413 0.785 50 0 CCAARO O=c1[nH]ccn1CC[NH+]1CCC2(CC1)OCCC[C@H]2O ZINC000243901601 352308704 /nfs/dbraw/zinc/30/87/04/352308704.db2.gz BDGCBIXOSAVBFX-GFCCVEGCSA-N 1 0 281.356 0.182 50 0 CCAARO Cc1ccc(NC(=O)CC[N@@H+]2CC[C@](O)(CO)C2)cc1F ZINC000244633232 352309398 /nfs/dbraw/zinc/30/93/98/352309398.db2.gz FZKGZUQGSBMOKR-OAHLLOKOSA-N 1 0 296.342 0.892 50 0 CCAARO Nc1nc(N2CCOCC2)cc([C@H]2C[C@@H](O)C2)[nH+]1 ZINC000244594314 352309778 /nfs/dbraw/zinc/30/97/78/352309778.db2.gz DKUXPUVOMOSGQJ-DTORHVGOSA-N 1 0 250.302 0.134 50 0 CCAARO O=C(CCN1CCOC[C@H]1CO)Nc1nccs1 ZINC000244673989 352310312 /nfs/dbraw/zinc/31/03/12/352310312.db2.gz HZKHHGMNFHHXHH-SECBINFHSA-N 1 0 271.342 0.165 50 0 CCAARO Cn1ccnc1C(=O)N[C@@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1 ZINC000244673849 352310597 /nfs/dbraw/zinc/31/05/97/352310597.db2.gz HWRAHIZRQMIBQK-JHJVBQTASA-N 1 0 292.383 0.289 50 0 CCAARO CN(CCCc1ccco1)[C@@H]1CS(=O)(=O)C[C@H]1O ZINC000244796171 352313403 /nfs/dbraw/zinc/31/34/03/352313403.db2.gz RUGOJUPTTCCYFC-VXGBXAGGSA-N 1 0 273.354 0.302 50 0 CCAARO C[C@H](CS(C)(=O)=O)[NH2+]Cc1cccc(N2CCC2=O)c1 ZINC000252509525 352518575 /nfs/dbraw/zinc/51/85/75/352518575.db2.gz YPBSHLLFMRPWLL-LLVKDONJSA-N 1 0 296.392 0.946 50 0 CCAARO [NH3+][C@H]1C[C@@H](c2cc(NCCN3CCNC3=O)ncn2)C1 ZINC000252527701 352519164 /nfs/dbraw/zinc/51/91/64/352519164.db2.gz DEGOAIQZCRSKQP-AOOOYVTPSA-N 1 0 276.344 0.118 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)c2ccc(F)c(F)c2)C[C@H]1CO ZINC000257195319 352551139 /nfs/dbraw/zinc/55/11/39/352551139.db2.gz VVMHOBYVAPQNGB-GXFFZTMASA-N 1 0 284.306 0.959 50 0 CCAARO O=S(=O)(c1cncc(F)c1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000257365452 352553403 /nfs/dbraw/zinc/55/34/03/352553403.db2.gz WQGHNPIQKYMHTL-NSHDSACASA-N 1 0 285.344 0.689 50 0 CCAARO O=C(NC[C@@H](O)c1ccccc1F)[C@H]1CC[NH2+]C1 ZINC000151454638 187963392 /nfs/dbraw/zinc/96/33/92/187963392.db2.gz BPLHERKBHSWAKM-JOYOIKCWSA-N 1 0 252.289 0.585 50 0 CCAARO COc1ccccc1[C@@H](O)CNC(=O)C1CC[NH2+]CC1 ZINC000154302747 188135196 /nfs/dbraw/zinc/13/51/96/188135196.db2.gz QHZFAQYUZHAZBI-ZDUSSCGKSA-N 1 0 278.352 0.844 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CC[C@@H](Cc2ccccc2)C1 ZINC000299748705 354045592 /nfs/dbraw/zinc/04/55/92/354045592.db2.gz HXIZJPPQYKAPBM-ZNMIVQPWSA-N 1 0 274.364 0.800 50 0 CCAARO COc1ccc(CCCN(C)C(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000299753787 354047549 /nfs/dbraw/zinc/04/75/49/354047549.db2.gz ZIPIPTNUPLBRFH-ZFWWWQNUSA-N 1 0 292.379 0.809 50 0 CCAARO Nc1nc(C(=O)NCCC[NH+]2CCC(O)CC2)cs1 ZINC000299772075 354049513 /nfs/dbraw/zinc/04/95/13/354049513.db2.gz XMJQIDSIADWPFJ-UHFFFAOYSA-N 1 0 284.385 0.302 50 0 CCAARO CN(Cc1cnc2ccccn12)C(=O)C[C@H]1C[NH2+]CCO1 ZINC000299781253 354051734 /nfs/dbraw/zinc/05/17/34/354051734.db2.gz DKOBSRGHIMUWKN-ZDUSSCGKSA-N 1 0 288.351 0.671 50 0 CCAARO CO[C@]12CC[N@H+](Cc3cncnc3)[C@H]1C[C@H](O)CC2 ZINC000299797090 354053285 /nfs/dbraw/zinc/05/32/85/354053285.db2.gz PLCVURSBSPJLOJ-HZSPNIEDSA-N 1 0 263.341 0.981 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1ccncc1 ZINC000299793438 354053822 /nfs/dbraw/zinc/05/38/22/354053822.db2.gz HCMUSMXWLYIXFA-KGLIPLIRSA-N 1 0 276.384 0.852 50 0 CCAARO COC(=O)c1ccc(CN2CC[C@H]3OCC[NH2+][C@@H]3C2)nc1 ZINC000403991529 357813140 /nfs/dbraw/zinc/81/31/40/357813140.db2.gz JHBHASXQJULOKY-ZIAGYGMSSA-N 1 0 291.351 0.431 50 0 CCAARO C[NH+](C)C[C@H](O)CNc1cncc(C(=O)N2CCCC2)n1 ZINC000584887914 359228106 /nfs/dbraw/zinc/22/81/06/359228106.db2.gz GLHIJSPYHCGWIP-LLVKDONJSA-N 1 0 293.371 0.047 50 0 CCAARO CN(C)C(=O)NCC(=O)N[C@@H](C[NH+]1CCCC1)C(C)(C)C ZINC000584894376 359234323 /nfs/dbraw/zinc/23/43/23/359234323.db2.gz XYPDNVSTHUWSKK-LBPRGKRZSA-N 1 0 298.431 0.884 50 0 CCAARO COc1cccc2ncn(C[C@H](O)C[NH+](C)C)c(=O)c21 ZINC000584903736 359243986 /nfs/dbraw/zinc/24/39/86/359243986.db2.gz QXNCDBSKKFABLZ-SNVBAGLBSA-N 1 0 277.324 0.328 50 0 CCAARO O=C(NCc1nnc(-c2ccccc2)[nH]1)[C@H]1C[NH2+]CCO1 ZINC000584903744 359244541 /nfs/dbraw/zinc/24/45/41/359244541.db2.gz GQQYWLDBARZZBJ-LLVKDONJSA-N 1 0 287.323 0.076 50 0 CCAARO C[C@@H]1CN(C(=O)CCOC2CCOCC2)CC[NH2+]1 ZINC000188412929 189501906 /nfs/dbraw/zinc/50/19/06/189501906.db2.gz GPPZWINVMGXFMU-LLVKDONJSA-N 1 0 256.346 0.392 50 0 CCAARO COC(=O)[C@@H]1C[C@H]([NH3+])CCN1C(=O)OC(C)(C)C ZINC000039941364 284176609 /nfs/dbraw/zinc/17/66/09/284176609.db2.gz PVCVXOYIRODFJD-BDAKNGLRSA-N 1 0 258.318 0.886 50 0 CCAARO C[C@@H](C[NH+]1CCOCC1)C(=O)NCC1(CO)CCCC1 ZINC000331033996 203481971 /nfs/dbraw/zinc/48/19/71/203481971.db2.gz KMCLGLDFDPXSSH-ZDUSSCGKSA-N 1 0 284.400 0.624 50 0 CCAARO O=C(c1ccc(-n2cncn2)c(F)c1)N1CC[NH2+]CC1 ZINC000237909142 189893688 /nfs/dbraw/zinc/89/36/88/189893688.db2.gz XDSJDTCYBFQIBN-UHFFFAOYSA-N 1 0 275.287 0.452 50 0 CCAARO O[C@@H]1CN(Cc2cccnc2)CC[C@H]1[NH2+]C1CCOCC1 ZINC000244811588 189912309 /nfs/dbraw/zinc/91/23/09/189912309.db2.gz SHHZOMBQRRVRKH-HZPDHXFCSA-N 1 0 291.395 0.785 50 0 CCAARO O=C1CCCN1CCC1CC[NH+](C[C@H](O)CO)CC1 ZINC000065409944 296318249 /nfs/dbraw/zinc/31/82/49/296318249.db2.gz ATNNQYZNHZSMGA-ZDUSSCGKSA-N 1 0 270.373 0.064 50 0 CCAARO NC(=O)[C@@H]1CN(C(=O)CC[C@H]([NH3+])c2ccccc2)CCO1 ZINC000237921350 256849975 /nfs/dbraw/zinc/84/99/75/256849975.db2.gz JDFWERMYYLXJRZ-STQMWFEESA-N 1 0 291.351 0.179 50 0 CCAARO O=c1[nH]c(CN2CC[NH+](CCO)CC2)nc2ccccc21 ZINC000022938315 388798772 /nfs/dbraw/zinc/79/87/72/388798772.db2.gz GWTBXQQPVRNIPZ-UHFFFAOYSA-N 1 0 288.351 0.033 50 0 CCAARO C[C@H]([NH3+])C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000005911801 388764042 /nfs/dbraw/zinc/76/40/42/388764042.db2.gz QEDGSRCMIJUGBU-AXFHLTTASA-N 1 0 261.325 0.141 50 0 biogenic CCAARO [NH3+]C[C@@H]1CN(C(=O)COc2ccc(Cl)cc2)CCO1 ZINC000011887334 388776332 /nfs/dbraw/zinc/77/63/32/388776332.db2.gz NWJOGTYOYAZNJV-GFCCVEGCSA-N 1 0 284.743 0.905 50 0 CCAARO [NH3+]CCNC(=O)[C@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000041127988 388862426 /nfs/dbraw/zinc/86/24/26/388862426.db2.gz DEZOBKXARDOVKG-LBPRGKRZSA-N 1 0 261.325 0.110 50 0 CCAARO C[N@H+](CCC(=O)NCc1ccccc1Cl)CC(N)=O ZINC000047496110 388880083 /nfs/dbraw/zinc/88/00/83/388880083.db2.gz DGJDVEGACVTSGC-UHFFFAOYSA-N 1 0 283.759 0.763 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)[C@@H]1CCC(=O)NC1)c1cccs1 ZINC000047718280 388882338 /nfs/dbraw/zinc/88/23/38/388882338.db2.gz NWWWWEXJCCISTC-GHMZBOCLSA-N 1 0 295.408 0.993 50 0 CCAARO COCC[N@@H+]1CCCN(C(=O)c2cnn(C)c2C)CC1 ZINC000048427724 388892092 /nfs/dbraw/zinc/89/20/92/388892092.db2.gz RWKZYZOXFATAIT-UHFFFAOYSA-N 1 0 280.372 0.523 50 0 CCAARO CCc1nc(C)c(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)o1 ZINC000072424779 388963551 /nfs/dbraw/zinc/96/35/51/388963551.db2.gz UBAYCYUOXGXAOC-RYUDHWBXSA-N 1 0 293.367 0.827 50 0 CCAARO O[C@@]1(CN2CCN(c3nccs3)CC2)CCC[NH2+]C1 ZINC000072453883 388964478 /nfs/dbraw/zinc/96/44/78/388964478.db2.gz RZGXELLUXFQGKN-ZDUSSCGKSA-N 1 0 282.413 0.380 50 0 CCAARO O[C@@H]1CN(c2ncc(Cl)cn2)C[C@H]1[NH+]1CCCC1 ZINC000095406814 285330362 /nfs/dbraw/zinc/33/03/62/285330362.db2.gz YZQAIIKNNQXPBJ-GHMZBOCLSA-N 1 0 268.748 0.775 50 0 CCAARO C[NH+]1CCN(c2ccc(-n3cnnc3)cc2N)CC1 ZINC000070461783 388955876 /nfs/dbraw/zinc/95/58/76/388955876.db2.gz DBWFMCZNOHRHRP-UHFFFAOYSA-N 1 0 258.329 0.601 50 0 CCAARO C[C@@H]1CN(C[C@H](O)C(F)(F)F)CC[N@@H+]1CC(C)(C)O ZINC000189879308 388975555 /nfs/dbraw/zinc/97/55/55/388975555.db2.gz YHPUGUGVQDEKGT-ZJUUUORDSA-N 1 0 284.322 0.687 50 0 CCAARO O=C(C[N@H+]1CCC[C@H](CCO)C1)NCc1cccnc1 ZINC000096424267 389061051 /nfs/dbraw/zinc/06/10/51/389061051.db2.gz INDDJGWMLMOVHL-CYBMUJFWSA-N 1 0 277.368 0.792 50 0 CCAARO CN1CCN(C(=O)[C@H]2CCC[NH2+]C2)C(C)(C)C1=O ZINC000094866148 389040317 /nfs/dbraw/zinc/04/03/17/389040317.db2.gz UTFXCRZXUJGNSX-JTQLQIEISA-N 1 0 253.346 0.065 50 0 CCAARO NC(=O)C[C@@H]1CCCCN1C(=O)[C@H]1CCC[C@H]([NH3+])C1 ZINC000299753026 389042642 /nfs/dbraw/zinc/04/26/42/389042642.db2.gz WNXVEPDCIPHBTA-SRVKXCTJSA-N 1 0 267.373 0.760 50 0 CCAARO O=C(Cc1ccsc1)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000223342309 389143631 /nfs/dbraw/zinc/14/36/31/389143631.db2.gz QRDCQYKLAROUES-STQMWFEESA-N 1 0 280.393 0.958 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2CCC[NH2+]2)CCN1CC(F)(F)F ZINC000237457626 389188908 /nfs/dbraw/zinc/18/89/08/389188908.db2.gz KRTXNQAVPJJCDH-NXEZZACHSA-N 1 0 279.306 0.833 50 0 CCAARO Cc1nc(-c2cccc(C(=O)N3CC[C@@H]([NH3+])C3)c2)n[nH]1 ZINC000237811102 389194681 /nfs/dbraw/zinc/19/46/81/389194681.db2.gz KNMDDHNADBDSGS-GFCCVEGCSA-N 1 0 271.324 0.953 50 0 CCAARO C[N@H+](C[C@H](O)CN1C(=O)CC2(CCCC2)C1=O)C1CC1 ZINC000329742825 389195843 /nfs/dbraw/zinc/19/58/43/389195843.db2.gz WUYWTSAKWASCOD-LBPRGKRZSA-N 1 0 280.368 0.761 50 0 CCAARO CC(C)[C@@H](CNC(=O)c1cccc(=O)[nH]1)[NH+](C)C ZINC000232689885 389163028 /nfs/dbraw/zinc/16/30/28/389163028.db2.gz NSNYEROGOZDQAK-LLVKDONJSA-N 1 0 251.330 0.691 50 0 CCAARO O=c1[nH]ccn1CC[N@@H+](CCO)C1CCCCC1 ZINC000244899853 389204493 /nfs/dbraw/zinc/20/44/93/389204493.db2.gz ZRMHNMDWTFCRKE-UHFFFAOYSA-N 1 0 253.346 0.803 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)[C@@H]1CCc2nccn2C1 ZINC000364393595 389261564 /nfs/dbraw/zinc/26/15/64/389261564.db2.gz DIJCQDVKYFYPJK-GFCCVEGCSA-N 1 0 276.384 0.998 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000252682471 389265822 /nfs/dbraw/zinc/26/58/22/389265822.db2.gz CCEOHBAZAYVOCH-UTUOFQBUSA-N 1 0 291.417 0.024 50 0 CCAARO O=C(NC[C@H]1CCCC[N@H+]1CCO)[C@H]1CCCOC1 ZINC000408519919 389372731 /nfs/dbraw/zinc/37/27/31/389372731.db2.gz RKBQXXZDCPWLGD-QWHCGFSZSA-N 1 0 270.373 0.376 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N1CCN(Cc2nccn2C)CC1 ZINC000170070452 389455458 /nfs/dbraw/zinc/45/54/58/389455458.db2.gz VTTCAHPYHOAPGT-ZDUSSCGKSA-N 1 0 279.388 0.048 50 0 CCAARO Cc1nn(C)c(C(=O)NC[C@@H]2C[C@H](F)C[NH2+]2)c1Cl ZINC000426477556 389668527 /nfs/dbraw/zinc/66/85/27/389668527.db2.gz LCFFOJDSOOVGEA-YUMQZZPRSA-N 1 0 274.727 0.812 50 0 CCAARO COc1ccnc(CN(C)C(=O)[C@H](C)[NH+](C)C)c1 ZINC000426535220 389671735 /nfs/dbraw/zinc/67/17/35/389671735.db2.gz RXWSKVUOWQVVBL-JTQLQIEISA-N 1 0 251.330 0.999 50 0 CCAARO COc1ccnc(CN(C)C(=O)[C@@H](C)[NH+](C)C)c1 ZINC000426535221 389672138 /nfs/dbraw/zinc/67/21/38/389672138.db2.gz RXWSKVUOWQVVBL-SNVBAGLBSA-N 1 0 251.330 0.999 50 0 CCAARO C[NH2+]Cc1nnc(SCCC(=O)NC2CC2)n1C ZINC000426685206 389677016 /nfs/dbraw/zinc/67/70/16/389677016.db2.gz AFGZVJKCSXFTTG-UHFFFAOYSA-N 1 0 269.374 0.295 50 0 CCAARO CN1CCN(C(=O)c2ccc(C(N)=O)cc2)CC1(C)C ZINC000521394131 390604558 /nfs/dbraw/zinc/60/45/58/390604558.db2.gz PCOKGHVVKFZMTG-UHFFFAOYSA-N 1 0 275.352 0.952 50 0 CCAARO Cn1cc(C(=O)NCC2CC[NH+]([C@@H]3CCOC3)CC2)nn1 ZINC000575608784 390843104 /nfs/dbraw/zinc/84/31/04/390843104.db2.gz VEQQVBUCWHGKPQ-GFCCVEGCSA-N 1 0 293.371 0.046 50 0 CCAARO CS(=O)(=O)c1ccc(CN2C[C@@H]3CC[NH2+][C@@H]3C2)cc1 ZINC000097805689 533442596 /nfs/dbraw/zinc/44/25/96/533442596.db2.gz GVZOHEKQVNDZEW-GXTWGEPZSA-N 1 0 280.393 0.884 50 0 CCAARO C[C@@H](C(=O)NC1CC1)N1CCC([NH+]2CC=CC2)CC1 ZINC000101424100 397403190 /nfs/dbraw/zinc/40/31/90/397403190.db2.gz UBHLUKCWDZHETC-LBPRGKRZSA-N 1 0 263.385 0.990 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)NCC(F)(F)F)C[C@H]1C ZINC000071864189 287094808 /nfs/dbraw/zinc/09/48/08/287094808.db2.gz GQDBNXNPKKRQBF-NXEZZACHSA-N 1 0 297.321 0.052 50 0 CCAARO C[NH+](C)CCSc1nnnn1-c1ccc(C(N)=O)cc1 ZINC000003671401 169906725 /nfs/dbraw/zinc/90/67/25/169906725.db2.gz CQYJYRQIEMIIBE-UHFFFAOYSA-N 1 0 292.368 0.415 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)[C@@H](C)COC ZINC000247224482 287230970 /nfs/dbraw/zinc/23/09/70/287230970.db2.gz WLONJBREIFQYTG-XQQFMLRXSA-N 1 0 290.429 0.910 50 0 CCAARO CCn1cc(S(=O)(=O)N2CC[N@@H+]3CCC[C@@H]3C2)cn1 ZINC000006741472 170237344 /nfs/dbraw/zinc/23/73/44/170237344.db2.gz FHZXWPAHZSKREM-LLVKDONJSA-N 1 0 284.385 0.372 50 0 CCAARO C[NH+](C)CCNC(=O)CNc1nc(Cl)nc2nc[nH]c21 ZINC000009047672 170362269 /nfs/dbraw/zinc/36/22/69/170362269.db2.gz KNQRCSJKKXGCOA-UHFFFAOYSA-N 1 0 297.750 0.096 50 0 CCAARO CCO[C@H]1CCCN(C(=O)C2(C[NH3+])CCOCC2)C1 ZINC000044764011 411632634 /nfs/dbraw/zinc/63/26/34/411632634.db2.gz AVCXLEMGPWDHGM-LBPRGKRZSA-N 1 0 270.373 0.769 50 0 CCAARO COC(=O)CCCNC(=O)C[NH+]1CCCCCC1 ZINC000048343695 411656557 /nfs/dbraw/zinc/65/65/57/411656557.db2.gz JQSBINNMODOUKE-UHFFFAOYSA-N 1 0 256.346 0.932 50 0 CCAARO CNc1nc(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)cs1 ZINC000534635092 411829525 /nfs/dbraw/zinc/82/95/25/411829525.db2.gz ODLJIYQKNREEIF-ONGXEEELSA-N 1 0 296.396 0.778 50 0 CCAARO Nc1n[nH]c(CCNC(=O)C[NH+]2CCCCCCC2)n1 ZINC000534581633 411829739 /nfs/dbraw/zinc/82/97/39/411829739.db2.gz XYJSTQVGQKKUMB-UHFFFAOYSA-N 1 0 280.376 0.312 50 0 CCAARO CCCn1c(NCC[NH+](C)C)nc2c1c(=O)[nH]c(=O)n2C ZINC000019913190 170923325 /nfs/dbraw/zinc/92/33/25/170923325.db2.gz GWOCXSKQKZMNIB-UHFFFAOYSA-N 1 0 294.359 0.219 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)NC[C@H]1CCC[NH2+]C1 ZINC000020255655 171109429 /nfs/dbraw/zinc/10/94/29/171109429.db2.gz XYZFADMBDHYPTG-JTQLQIEISA-N 1 0 272.374 0.304 50 0 CCAARO COc1ccc(CCNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1OC ZINC000020433912 171198981 /nfs/dbraw/zinc/19/89/81/171198981.db2.gz MPWAULFJVFYTEV-RYUDHWBXSA-N 1 0 294.351 0.085 50 0 CCAARO CCN(CCN1CC[NH+](C)CC1)C(=O)c1ccc(=O)[nH]c1 ZINC000020512915 171230905 /nfs/dbraw/zinc/23/09/05/171230905.db2.gz AWRWFMZMOASCPO-UHFFFAOYSA-N 1 0 292.383 0.084 50 0 CCAARO COc1ccccc1CCNC(=[NH2+])NS(C)(=O)=O ZINC000022625560 171394933 /nfs/dbraw/zinc/39/49/33/171394933.db2.gz BIIBTYDACSSQMN-UHFFFAOYSA-N 1 0 271.342 0.311 50 0 CCAARO COCc1cccc(C[N@@H+]2CCC[C@](O)(C(N)=O)C2)c1 ZINC000284918129 196155833 /nfs/dbraw/zinc/15/58/33/196155833.db2.gz SXVCHVATRBJSPY-OAHLLOKOSA-N 1 0 278.352 0.645 50 0 CCAARO C[N@@H+](CC(=O)Nc1cnccn1)C[C@H]1CCOC1 ZINC000659987138 414020598 /nfs/dbraw/zinc/02/05/98/414020598.db2.gz GFOKDZSECMXQLR-SNVBAGLBSA-N 1 0 250.302 0.383 50 0 CCAARO O=C(N[C@H]1C[NH2+][C@H](CO)C1)OCc1ccccc1 ZINC000039952195 174177038 /nfs/dbraw/zinc/17/70/38/174177038.db2.gz NILUSIZGSVKKLJ-NEPJUHHUSA-N 1 0 250.298 0.636 50 0 CCAARO COc1ccccc1CS(=O)(=O)[C@H]1CC[NH2+]C1 ZINC000040449878 174265913 /nfs/dbraw/zinc/26/59/13/174265913.db2.gz IPYADHMTWMUGFC-NSHDSACASA-N 1 0 255.339 0.972 50 0 CCAARO C[C@@H]1CCC[N@H+](CCNS(=O)(=O)c2cnn(C)c2)C1 ZINC000040528140 174315366 /nfs/dbraw/zinc/31/53/66/174315366.db2.gz AWCFXPWWLLCBAQ-LLVKDONJSA-N 1 0 286.401 0.430 50 0 CCAARO CC(C)[C@@H](CNC(=O)C1=NN(C)C(=O)CC1)[NH+](C)C ZINC000042031259 174632933 /nfs/dbraw/zinc/63/29/33/174632933.db2.gz SVERUOFGBMRPTF-LLVKDONJSA-N 1 0 268.361 0.297 50 0 CCAARO O=C(Nc1ccc(-n2cncn2)cc1)[C@H]1C[NH2+]CCO1 ZINC000043716278 175104405 /nfs/dbraw/zinc/10/44/05/175104405.db2.gz OMGOTFCVVMSRHS-GFCCVEGCSA-N 1 0 273.296 0.194 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@@H](C)n1cncn1 ZINC000045180046 175324212 /nfs/dbraw/zinc/32/42/12/175324212.db2.gz BIKMOQOVCBNZLF-MNOVXSKESA-N 1 0 251.334 0.440 50 0 CCAARO COc1ccc(S(=O)(=O)N2CC[C@H](C[NH3+])C2)cc1 ZINC000050246602 175513038 /nfs/dbraw/zinc/51/30/38/175513038.db2.gz HBGYVFIHVIIQSQ-SNVBAGLBSA-N 1 0 270.354 0.665 50 0 CCAARO COC[C@@H](C)C(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069772141 175852161 /nfs/dbraw/zinc/85/21/61/175852161.db2.gz ASMLEMUXLWOAQH-OLZOCXBDSA-N 1 0 286.416 0.820 50 0 CCAARO [NH3+]CCNS(=O)(=O)c1cnc(Cl)c(Cl)c1 ZINC000071494077 176191265 /nfs/dbraw/zinc/19/12/65/176191265.db2.gz XYXDKPVBKOLOFP-UHFFFAOYSA-N 1 0 270.141 0.625 50 0 CCAARO CC(C)C[N@@H+]1CCN(Cc2cnn(C)c2)C[C@@H]1CCO ZINC000071748731 176259551 /nfs/dbraw/zinc/25/95/51/176259551.db2.gz KOBQTQNFACRKIT-HNNXBMFYSA-N 1 0 280.416 0.945 50 0 CCAARO CC[C@@H]1CN(C(=O)C[NH3+])CCC(=O)N1Cc1ccccc1 ZINC000071751333 176260118 /nfs/dbraw/zinc/26/01/18/176260118.db2.gz PTCXGFHUHLFUIB-CQSZACIVSA-N 1 0 289.379 0.985 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCN(C(=O)c2cnn3ccccc23)C1 ZINC000072140434 176323526 /nfs/dbraw/zinc/32/35/26/176323526.db2.gz OGKVVDACXXXHSX-HNNXBMFYSA-N 1 0 288.351 0.473 50 0 CCAARO CN(Cc1cc2n(n1)CCC[NH2+]C2)Cc1ccno1 ZINC000072155903 176328831 /nfs/dbraw/zinc/32/88/31/176328831.db2.gz IIEFNOGPACVYGE-UHFFFAOYSA-N 1 0 261.329 0.996 50 0 CCAARO O=C(NC[C@@]1(O)CC[NH2+]C1)c1ccc2ncccc2c1 ZINC000072166111 176331640 /nfs/dbraw/zinc/33/16/40/176331640.db2.gz NAWPQKGRNHVYHO-OAHLLOKOSA-N 1 0 271.320 0.689 50 0 CCAARO C[NH+](C)CCCNC(=O)[C@H]1CCC(=O)N1Cc1ccco1 ZINC000072238379 176347091 /nfs/dbraw/zinc/34/70/91/176347091.db2.gz YTTZYLGTQHIELA-CYBMUJFWSA-N 1 0 293.367 0.839 50 0 CCAARO O=C(CC[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1)N1CCOCC1 ZINC000072270692 176354708 /nfs/dbraw/zinc/35/47/08/176354708.db2.gz GKPRAPARUGYMAC-CYBMUJFWSA-N 1 0 292.383 0.838 50 0 CCAARO CCCCO[C@@H](C)C(=O)NCC1(O)CC[NH+](C)CC1 ZINC000072306583 176366547 /nfs/dbraw/zinc/36/65/47/176366547.db2.gz IRIUVJOAOHLDFR-LBPRGKRZSA-N 1 0 272.389 0.765 50 0 CCAARO CNC(=O)C1(CCCc2cnccn2)CC[NH2+]CC1 ZINC000072343811 176372025 /nfs/dbraw/zinc/37/20/25/176372025.db2.gz RSJIOPVEPLWXLD-UHFFFAOYSA-N 1 0 262.357 0.915 50 0 CCAARO COc1ccc(NC(=O)CCN2CC[NH+](C)CC2)cn1 ZINC000072403426 176397352 /nfs/dbraw/zinc/39/73/52/176397352.db2.gz QFGLOJOOCOWNEL-UHFFFAOYSA-N 1 0 278.356 0.666 50 0 CCAARO CCc1ccc(CN2C(=O)NC3(CC[NH2+]CC3)C2=O)nc1 ZINC000077522541 177277502 /nfs/dbraw/zinc/27/75/02/177277502.db2.gz NPEDUDDWNIJUFY-UHFFFAOYSA-N 1 0 288.351 0.818 50 0 CCAARO CC(C)OCCCNc1ncnc2c1OCCN2 ZINC000665688681 416473938 /nfs/dbraw/zinc/47/39/38/416473938.db2.gz WCRNLESHOCVWBS-UHFFFAOYSA-N 1 0 252.318 0.620 50 0 CCAARO c1nc(O[C@@H]2CC[NH2+]C2)cc(N2CCOCC2)n1 ZINC000065269578 544446723 /nfs/dbraw/zinc/44/67/23/544446723.db2.gz FXYZTABGRBIIHK-SNVBAGLBSA-N 1 0 250.302 0.054 50 0 CCAARO CCCn1nc2c(cc1=O)C[N@@H+](CCn1cccn1)CC2 ZINC000084759100 544493714 /nfs/dbraw/zinc/49/37/14/544493714.db2.gz MMCGGNASRIMTLN-UHFFFAOYSA-N 1 0 287.367 0.908 50 0 CCAARO O=C1[C@@H](N2CC[NH2+]CC2)CCN1CCc1ccccc1 ZINC000082585157 544485639 /nfs/dbraw/zinc/48/56/39/544485639.db2.gz ZHZGGANZBZOZCQ-HNNXBMFYSA-N 1 0 273.380 0.735 50 0 CCAARO CCO[C@H]1C[N@H+](CCC(=O)NCc2ccco2)C[C@@H]1O ZINC000223413919 544824418 /nfs/dbraw/zinc/82/44/18/544824418.db2.gz QQPNYFHPPCXUCE-STQMWFEESA-N 1 0 282.340 0.368 50 0 CCAARO Cn1cnnc1CCNc1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000223289933 544824540 /nfs/dbraw/zinc/82/45/40/544824540.db2.gz MXEOHZQDPFLUMC-UHFFFAOYSA-N 1 0 288.359 0.047 50 0 CCAARO COc1nc(NC[C@@H]2CC[NH2+]C[C@H]2O)ncc1F ZINC000534637822 420411630 /nfs/dbraw/zinc/41/16/30/420411630.db2.gz LGIORRMLKNRQIJ-IONNQARKSA-N 1 0 256.281 0.007 50 0 CCAARO C[C@H]([N@H+](C)Cc1cc(=O)n(C)c(=O)n1C)C(C)(C)C ZINC000032804081 260146260 /nfs/dbraw/zinc/14/62/60/260146260.db2.gz LDBULCIVTPSSMQ-JTQLQIEISA-N 1 0 267.373 0.950 50 0 CCAARO Cn1ncc2c1ncnc2N1CC[NH+](C2CC2)CC1 ZINC000049390384 274903096 /nfs/dbraw/zinc/90/30/96/274903096.db2.gz CGMLYHQMUQCOQL-UHFFFAOYSA-N 1 0 258.329 0.648 50 0 CCAARO CCC[N@@H+]1CCCN(c2ncccc2S(N)(=O)=O)CC1 ZINC000078251405 276006205 /nfs/dbraw/zinc/00/62/05/276006205.db2.gz VJUJWAJZGBSFJD-UHFFFAOYSA-N 1 0 298.412 0.651 50 0 CCAARO C[NH+](C)CC(C)(C)c1nc2c([nH]1)C(=O)NCCC2 ZINC000095376345 276778910 /nfs/dbraw/zinc/77/89/10/276778910.db2.gz ZAJYTOGFNKBZSB-UHFFFAOYSA-N 1 0 250.346 0.925 50 0 CCAARO CC(C)(C)OC(=O)N1CC(=O)N[C@H]2C[NH2+]CC[C@H]21 ZINC000057219253 277178866 /nfs/dbraw/zinc/17/88/66/277178866.db2.gz SHYRWTGDWRQYRC-DTWKUNHWSA-N 1 0 255.318 0.084 50 0 CCAARO CNC(=O)NC(=O)C[N@@H+]1CC[C@H](c2ccc(OC)cc2)C1 ZINC000058179847 277235629 /nfs/dbraw/zinc/23/56/29/277235629.db2.gz FFVXYQXSIJETLR-LBPRGKRZSA-N 1 0 291.351 0.940 50 0 CCAARO CNC(=O)[C@@H]([NH2+]CCO[C@H]1CCCCO1)C(C)C ZINC000193089299 277240505 /nfs/dbraw/zinc/24/05/05/277240505.db2.gz KIQVDMPDDPKSJG-RYUDHWBXSA-N 1 0 258.362 0.890 50 0 CCAARO CC(C)(F)C(=O)N1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000236773178 277305425 /nfs/dbraw/zinc/30/54/25/277305425.db2.gz CAUCBCSJZVILQU-NEPJUHHUSA-N 1 0 299.390 0.841 50 0 CCAARO C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@@H]2C[NH3+])C1 ZINC000131696346 278003400 /nfs/dbraw/zinc/00/34/00/278003400.db2.gz HJMNGJBSZOETBC-GRYCIOLGSA-N 1 0 275.418 0.632 50 0 CCAARO C[C@H]([NH3+])CCNS(=O)(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000221145808 278226265 /nfs/dbraw/zinc/22/62/65/278226265.db2.gz OENODABRCVVISC-MXWKQRLJSA-N 1 0 263.407 0.536 50 0 CCAARO CC(C)(C)CN1CCC[C@](O)(C[NH+]2CCC(O)CC2)C1=O ZINC000012386877 278325205 /nfs/dbraw/zinc/32/52/05/278325205.db2.gz FCFFRKQLPVOMEZ-INIZCTEOSA-N 1 0 298.427 0.843 50 0 CCAARO CC(C)C[C@H](NC(=O)[C@@H]([NH3+])CCCC[NH3+])C(=O)[O-] ZINC000002522658 279187269 /nfs/dbraw/zinc/18/72/69/279187269.db2.gz ATIPDCIQTUXABX-UWVGGRQHSA-N 1 0 259.350 0.058 50 0 endogenous,in-man CCAARO C[C@H]([NH2+]CCN1C[C@@H](C)O[C@@H](C)C1)C(=O)N1CCCC1 ZINC000069513627 279470747 /nfs/dbraw/zinc/47/07/47/279470747.db2.gz VBOGQKHYMPBJFN-MJBXVCDLSA-N 1 0 283.416 0.696 50 0 CCAARO Cc1ccn2ncc(C(=O)N3CC[NH2+]C[C@H]3C)c2n1 ZINC000125050038 281442827 /nfs/dbraw/zinc/44/28/27/281442827.db2.gz OILGIGCGURKGFM-SNVBAGLBSA-N 1 0 259.313 0.472 50 0 CCAARO Cc1nc2ccc(N3CC[C@@H]4CC[N@@H+](C)C[C@@H]43)nn2n1 ZINC000253417024 282063039 /nfs/dbraw/zinc/06/30/39/282063039.db2.gz ALHQEHRXOPWDEF-RYUDHWBXSA-N 1 0 272.356 0.963 50 0 CCAARO Cc1n[nH]c(C)c1CC[N@@H+](C)[C@H](C)C(=O)N(C)C ZINC000299775530 293098583 /nfs/dbraw/zinc/09/85/83/293098583.db2.gz JXWVUDZXMNKCJU-LLVKDONJSA-N 1 0 252.362 0.978 50 0 CCAARO Cc1nn(C)cc1S(=O)(=O)N[C@@H]1CCC[NH2+][C@@H]1C ZINC000420417883 293787092 /nfs/dbraw/zinc/78/70/92/293787092.db2.gz BVYFAIUXPOUDDW-PSASIEDQSA-N 1 0 272.374 0.147 50 0 CCAARO [NH3+][C@@H]1CC[C@@H]1NC(=O)CCc1[nH]nc2c1CCCC2 ZINC000072153588 295319908 /nfs/dbraw/zinc/31/99/08/295319908.db2.gz OCNXPAFQXWBMMQ-MFKMUULPSA-N 1 0 262.357 0.827 50 0 CCAARO [NH3+][C@H]1CCc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000019746047 295341455 /nfs/dbraw/zinc/34/14/55/295341455.db2.gz RXBBXEVXPIYHLT-ZDUSSCGKSA-N 1 0 282.365 0.654 50 0 CCAARO [NH3+]CCCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000006624075 303374299 /nfs/dbraw/zinc/37/42/99/303374299.db2.gz YEFJYOXLNDWNSM-NEPJUHHUSA-N 1 0 275.352 0.533 50 0 biogenic CCAARO [NH3+]CC[C@H]1CCCCN1C(=O)CN1CCCC1=O ZINC000070149164 303389225 /nfs/dbraw/zinc/38/92/25/303389225.db2.gz HBDYWAGWMQFETN-LLVKDONJSA-N 1 0 253.346 0.339 50 0 CCAARO [NH3+]CCc1cccc(CN2CC[NH2+]C[C@@H](C(=O)[O-])C2)c1 ZINC000097638041 303390040 /nfs/dbraw/zinc/39/00/40/303390040.db2.gz WYKVLXCDUBOUIK-CQSZACIVSA-N 1 0 277.368 0.294 50 0 CCAARO CC(C)n1nccc1S(=O)(=O)N1CCC(C[NH3+])CC1 ZINC000534574538 328309585 /nfs/dbraw/zinc/30/95/85/328309585.db2.gz NDMKNYMJWKVPBO-UHFFFAOYSA-N 1 0 286.401 0.823 50 0 CCAARO O=C(CCCn1cccn1)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000534576690 328310202 /nfs/dbraw/zinc/31/02/02/328310202.db2.gz GOBKDLLHBYEPTJ-KPWCQOOUSA-N 1 0 274.368 0.872 50 0 CCAARO C[C@H](CCNc1ncnc2nc[nH]c21)[NH+]1CCN(C)CC1 ZINC000534577217 328310499 /nfs/dbraw/zinc/31/04/99/328310499.db2.gz ANTNONWVNABNIA-LLVKDONJSA-N 1 0 289.387 0.742 50 0 CCAARO Cc1ccccc1S(=O)(=O)NC[C@@]1(O)CCC[NH2+]C1 ZINC000534584905 328314698 /nfs/dbraw/zinc/31/46/98/328314698.db2.gz SZCPNMLDAOVECH-CYBMUJFWSA-N 1 0 284.381 0.388 50 0 CCAARO CCn1nc(C)cc1S(=O)(=O)NCC1CC[NH2+]CC1 ZINC000534590916 328318019 /nfs/dbraw/zinc/31/80/19/328318019.db2.gz IQUXHNXTRPRDKM-UHFFFAOYSA-N 1 0 286.401 0.489 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)NCC2(CO)CCCC2)CC1 ZINC000534633020 328332381 /nfs/dbraw/zinc/33/23/81/328332381.db2.gz FJUMGZLHWLCPEG-UHFFFAOYSA-N 1 0 283.416 0.293 50 0 CCAARO CC(C)CS(=O)(=O)CCNC(=O)C1CC[NH2+]CC1 ZINC000534655103 328339324 /nfs/dbraw/zinc/33/93/24/328339324.db2.gz CCYLYMQTUOFMII-UHFFFAOYSA-N 1 0 276.402 0.173 50 0 CCAARO O=S(=O)(N[C@@H]1CC[NH2+]C[C@H]1O)c1cccc(Cl)c1 ZINC000534656895 328340783 /nfs/dbraw/zinc/34/07/83/328340783.db2.gz PHIKUKFLZAQGLZ-GHMZBOCLSA-N 1 0 290.772 0.341 50 0 CCAARO Cc1nsc(N2CCN(C(=O)C[C@H]3CCC[NH2+]3)CC2)n1 ZINC000178820451 335452521 /nfs/dbraw/zinc/45/25/21/335452521.db2.gz DBHYAGDNHHOIBO-LLVKDONJSA-N 1 0 295.412 0.637 50 0 CCAARO C[C@@H]1CN(C(=O)c2cccnc2)CC[N@@H+]1CC(C)(C)O ZINC000170602682 534432549 /nfs/dbraw/zinc/43/25/49/534432549.db2.gz WOZVMHCYMFKPLG-GFCCVEGCSA-N 1 0 277.368 0.999 50 0 CCAARO Cn1ncc2c1nc(N1CC[N@H+](C)C(C)(C)C1)[nH]c2=O ZINC000585092008 545102502 /nfs/dbraw/zinc/10/25/02/545102502.db2.gz AKQMAQIPUNVOJH-UHFFFAOYSA-N 1 0 276.344 0.599 50 0 CCAARO C[NH+](C)[C@H]1C[C@H](Nc2nccn3cnnc23)C1(C)C ZINC000585092171 545102630 /nfs/dbraw/zinc/10/26/30/545102630.db2.gz IBNQNHCOKMNHNI-UWVGGRQHSA-N 1 0 260.345 0.687 50 0 CCAARO Cc1nc(C[C@H]2CCCN(C(=O)[C@@H]3CCC[NH2+]3)C2)no1 ZINC000158642908 526921949 /nfs/dbraw/zinc/92/19/49/526921949.db2.gz SCAZWSNMSFBAEA-NEPJUHHUSA-N 1 0 278.356 0.911 50 0 CCAARO COc1nc(N2CC[C@H]([NH+](C)C)[C@@H](O)C2)ncc1F ZINC000670447823 545235580 /nfs/dbraw/zinc/23/55/80/545235580.db2.gz LBGIZXNODSEWHV-UWVGGRQHSA-N 1 0 270.308 0.126 50 0 CCAARO Cc1nccn1CC[C@H](C)[NH2+]CCc1noc(CO)n1 ZINC000670450472 545235855 /nfs/dbraw/zinc/23/58/55/545235855.db2.gz YZRMGZMCNREIGV-JTQLQIEISA-N 1 0 279.344 0.678 50 0 CCAARO Cc1cnc(Cn2cc(O[C@@H]3COC[C@@H]3[NH3+])cn2)o1 ZINC000685941960 545871101 /nfs/dbraw/zinc/87/11/01/545871101.db2.gz FJYHOUFHOZKICL-WDEREUQCSA-N 1 0 264.285 0.333 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)[C@H]1CCOC1 ZINC000257365083 567927837 /nfs/dbraw/zinc/92/78/37/567927837.db2.gz NWWYUNJORDPPAO-WOPDTQHZSA-N 1 0 274.386 0.274 50 0 CCAARO Cn1ccc(C(=O)N[C@@H]2C[C@H]([NH+](C)C)C2(C)C)cc1=O ZINC000585089412 581630374 /nfs/dbraw/zinc/63/03/74/581630374.db2.gz LLVXBWAYHOSTLJ-NEPJUHHUSA-N 1 0 277.368 0.844 50 0 CCAARO CS(=O)(=O)Nc1ccc([C@H]2CC[C@@H]([NH3+])CN2)cc1 ZINC000757211916 581688123 /nfs/dbraw/zinc/68/81/23/581688123.db2.gz KXBQXMYIHZQKFL-ZYHUDNBSSA-N 1 0 269.370 0.810 50 0 CCAARO CC[C@H](O)CN1CCN(C(=O)[C@]2(C)CCC[NH2+]C2)CC1 ZINC000888096417 615828271 /nfs/dbraw/zinc/82/82/71/615828271.db2.gz UTLSGZHYRWTZIA-DZGCQCFKSA-N 1 0 283.416 0.291 50 0 CCAARO COc1ncccc1CN1CC[N@H+](C)[C@@H](CCO)C1 ZINC000019798927 623932035 /nfs/dbraw/zinc/93/20/35/623932035.db2.gz RDBHVISFPRRWEN-ZDUSSCGKSA-N 1 0 265.357 0.589 50 0 CCAARO [NH3+][C@H](CO)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000888095980 631288476 /nfs/dbraw/zinc/28/84/76/631288476.db2.gz MVEGLMGXESATIH-GFCCVEGCSA-N 1 0 283.759 0.308 50 0 CCAARO C[C@@H]1CC[NH2+][C@H](C)[C@@H]1NC(=O)/C=C/c1cncn1C ZINC000888096670 631290746 /nfs/dbraw/zinc/29/07/46/631290746.db2.gz NYKOPPSRTWSQBF-MNKRUUAMSA-N 1 0 262.357 0.936 50 0 CCAARO Cn1cncc1[C@H]([NH3+])C1(O)CN(C(=O)OC(C)(C)C)C1 ZINC000958527852 631405020 /nfs/dbraw/zinc/40/50/20/631405020.db2.gz GQHBUANZHRCXFL-JTQLQIEISA-N 1 0 282.344 0.402 50 0 CCAARO C[C@@H](C(N)=O)[NH+]1CCC(CNC(=O)c2ccco2)CC1 ZINC000952978612 639087126 /nfs/dbraw/zinc/08/71/26/639087126.db2.gz REEUXSJKRHSNMJ-JTQLQIEISA-N 1 0 279.340 0.595 50 0 CCAARO O=C(C[NH+]1CCCC1)N1CCC[C@H](N2CCOCC2)C1 ZINC000011874777 639486562 /nfs/dbraw/zinc/48/65/62/639486562.db2.gz HLDOGYNFXGLECR-AWEZNQCLSA-N 1 0 281.400 0.405 50 0 CCAARO Cn1ccnc1[C@@H](O)C1CC[NH+](CCn2cncn2)CC1 ZINC000244874793 649638314 /nfs/dbraw/zinc/63/83/14/649638314.db2.gz XHKFTQVAOAYZRN-ZDUSSCGKSA-N 1 0 290.371 0.457 50 0 CCAARO C[C@@H](CCC(=O)NCCn1cncn1)[NH+]1CCCC1 ZINC000426474289 812828286 /nfs/dbraw/zinc/82/82/86/812828286.db2.gz NZSDBOKGCYUNBO-LBPRGKRZSA-N 1 0 265.361 0.659 50 0 CCAARO Cc1nccn1[C@@H](C)C(=O)N(CCO)CC[NH+](C)C ZINC000426707332 812984745 /nfs/dbraw/zinc/98/47/45/812984745.db2.gz BRDVLVXLMZPXEL-NSHDSACASA-N 1 0 268.361 0.135 50 0 CCAARO CC(C)[N@@H+]1CCC[C@@H]1CNC(=O)c1cnc[nH]c1=O ZINC000821746051 821469421 /nfs/dbraw/zinc/46/94/21/821469421.db2.gz OZDIULFJDVXJRP-SNVBAGLBSA-N 1 0 264.329 0.785 50 0 CCAARO CCCCS(=O)(=O)N1CCOC[C@@H](C[NH+](C)C)C1 ZINC000822880472 821498597 /nfs/dbraw/zinc/49/85/97/821498597.db2.gz SOADNQINTYGNFW-LBPRGKRZSA-N 1 0 278.418 0.626 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CNS(=O)(=O)N1CCCC1 ZINC000823777958 821537678 /nfs/dbraw/zinc/53/76/78/821537678.db2.gz VHQFPWRPTAQRLE-LLVKDONJSA-N 1 0 261.391 0.401 50 0 CCAARO COCC[N@@H+]1CC[C@H](CN(C)c2cnccn2)C1 ZINC000824412383 821629944 /nfs/dbraw/zinc/62/99/44/821629944.db2.gz LFIJNULYDWICCE-GFCCVEGCSA-N 1 0 250.346 0.881 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)c2cnc(N)s2)C1 ZINC000824412382 821631017 /nfs/dbraw/zinc/63/10/17/821631017.db2.gz LBUYUQKBPKLBHF-VIFPVBQESA-N 1 0 284.385 0.423 50 0 CCAARO COCCn1cncc1CNS(=O)(=O)C(C)C ZINC000824466322 821632044 /nfs/dbraw/zinc/63/20/44/821632044.db2.gz PJBHAEXAEWHHPC-UHFFFAOYSA-N 1 0 261.347 0.357 50 0 CCAARO NC(=O)CN1CCC[C@H](c2ncnn2CC(F)(F)F)C1 ZINC000826838803 821674964 /nfs/dbraw/zinc/67/49/64/821674964.db2.gz SJPKUCDFPWVRCF-QMMMGPOBSA-N 1 0 291.277 0.505 50 0 CCAARO O=C(C[NH+]1CCCCCC1)NCCN1CCCCC1=O ZINC000827832320 821698702 /nfs/dbraw/zinc/69/87/02/821698702.db2.gz ZVVKPHZODXAKHL-UHFFFAOYSA-N 1 0 281.400 0.991 50 0 CCAARO Nc1nc2nc[nH]c2c(NCCC[N@@H+]2CCC[C@@H](O)C2)n1 ZINC000828627453 821791045 /nfs/dbraw/zinc/79/10/45/821791045.db2.gz XWKCOZWOSPSGDW-SECBINFHSA-N 1 0 291.359 0.145 50 0 CCAARO CC1=NO[C@](C)(C(=O)NCCC[NH+]2CCC(O)CC2)C1 ZINC000828631057 821792525 /nfs/dbraw/zinc/79/25/25/821792525.db2.gz OAMSLYLJWOAFDP-AWEZNQCLSA-N 1 0 283.372 0.504 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@@H]1CO)[C@H]1CC[C@H](O)CC1 ZINC000828710835 821810828 /nfs/dbraw/zinc/81/08/28/821810828.db2.gz MASPJPYDPUWXHH-RBSFLKMASA-N 1 0 298.427 0.891 50 0 CCAARO Cc1ncc(C(=O)NCC[N@@H+]2CCC[C@H](CO)C2)cn1 ZINC000828711177 821812397 /nfs/dbraw/zinc/81/23/97/821812397.db2.gz NGVOZKAPIQCRFH-LBPRGKRZSA-N 1 0 278.356 0.219 50 0 CCAARO C=CC(=O)N(CC)CC(=O)N1C[C@H](C)[N@H+](C)C[C@H]1C ZINC000585135441 839617581 /nfs/dbraw/zinc/61/75/81/839617581.db2.gz KBCWJERAMPPBMS-NWDGAFQWSA-N 1 0 267.373 0.572 50 0 CCAARO CC[C@@H](C(=O)NCCC(=O)N1CCCC1)[N@H+](C)CC ZINC000952868561 841571584 /nfs/dbraw/zinc/57/15/84/841571584.db2.gz CCYFLFFTSWLLAL-LBPRGKRZSA-N 1 0 269.389 0.845 50 0 CCAARO CC(C)S(=O)(=O)N1CCC[C@](CO)(C[NH+](C)C)C1 ZINC000952871714 841577503 /nfs/dbraw/zinc/57/75/03/841577503.db2.gz CDTXVKBXJJHQDK-LBPRGKRZSA-N 1 0 278.418 0.361 50 0 CCAARO CCn1nnc(C)c1C[N@@H+]1CCC[C@@H](Cc2nn[nH]n2)C1 ZINC000952881337 841584525 /nfs/dbraw/zinc/58/45/25/841584525.db2.gz GTRKWQIGQZCPFB-NSHDSACASA-N 1 0 290.375 0.574 50 0 CCAARO Cn1ccnc1C(=O)N1CCC2(C1)CC[NH+](C)CC2 ZINC001506395747 894840162 /nfs/dbraw/zinc/84/01/62/894840162.db2.gz FVISYGOXTWEKMO-UHFFFAOYSA-N 1 0 262.357 0.978 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)CCOC1CCOCC1 ZINC000124339003 187133364 /nfs/dbraw/zinc/13/33/64/187133364.db2.gz JZPUGVINJICQHW-LLVKDONJSA-N 1 0 256.346 0.392 50 0 CCAARO CC(C)[C@H]1C[N@H+](C)CCN1C(=O)NCc1ncn(C)n1 ZINC000092376640 349491712 /nfs/dbraw/zinc/49/17/12/349491712.db2.gz FNOVUPFFCVHZLW-LLVKDONJSA-N 1 0 280.376 0.297 50 0 CCAARO CCc1cccc(S(=O)(=O)N2CC[C@H]([NH3+])C2)c1 ZINC000095972679 185049314 /nfs/dbraw/zinc/04/93/14/185049314.db2.gz WHRTUDXEKQIAPM-NSHDSACASA-N 1 0 254.355 0.971 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1CC[NH2+]C[C@@H]1C ZINC000094345753 349567989 /nfs/dbraw/zinc/56/79/89/349567989.db2.gz ODWMNZLKADUHRD-OIBJUYFYSA-N 1 0 272.374 0.303 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)Cc1cccc(F)c1F ZINC000094713488 349573125 /nfs/dbraw/zinc/57/31/25/349573125.db2.gz FPXXZYNOFIYXJN-QWRGUYRKSA-N 1 0 270.279 0.610 50 0 CCAARO CC(C)(C)OC(=O)N1CC[C@H](n2cc(C[NH3+])nn2)C1 ZINC000095096495 349589864 /nfs/dbraw/zinc/58/98/64/349589864.db2.gz IHNVTCNEHCWXIB-JTQLQIEISA-N 1 0 267.333 0.919 50 0 CCAARO C[C@@H](CNC(=O)N1CCN(C2CC2)CC1)[N@H+](C)C1CC1 ZINC000095351229 349602079 /nfs/dbraw/zinc/60/20/79/349602079.db2.gz ZLAYREXAJNUZRQ-LBPRGKRZSA-N 1 0 280.416 0.959 50 0 CCAARO COc1cccc2c1OC[C@H](CNC(=O)C[NH+](C)C)C2 ZINC000095362838 349602859 /nfs/dbraw/zinc/60/28/59/349602859.db2.gz URAGMQIRFJBSMM-NSHDSACASA-N 1 0 278.352 0.924 50 0 CCAARO COC[C@H](O)CN(C)c1cc(C(C)C)[nH+]c(N)n1 ZINC000095366268 349603148 /nfs/dbraw/zinc/60/31/48/349603148.db2.gz CUJJKKQJMAFDJB-SECBINFHSA-N 1 0 254.334 0.626 50 0 CCAARO CC[N@@H+]1CC[C@@H](N(C)S(=O)(=O)CCOC(C)C)C1 ZINC000095407136 349608393 /nfs/dbraw/zinc/60/83/93/349608393.db2.gz YIEXSKAXTVGZCF-GFCCVEGCSA-N 1 0 278.418 0.767 50 0 CCAARO CCCC[C@H](C[NH3+])NS(=O)(=O)c1cccnc1 ZINC000095413791 349608884 /nfs/dbraw/zinc/60/88/84/349608884.db2.gz YHQXMRWVQVYZPT-SNVBAGLBSA-N 1 0 257.359 0.877 50 0 CCAARO C[C@@H]1C[N@H+](Cc2cc(=O)n3ccccc3n2)C[C@@H]1O ZINC000095454167 349612934 /nfs/dbraw/zinc/61/29/34/349612934.db2.gz QXMZIUGDCFQYFD-PWSUYJOCSA-N 1 0 259.309 0.507 50 0 CCAARO CCC(=O)N1CCN(c2cc(N(C)C)cn[nH+]2)CC1 ZINC000096098669 349617593 /nfs/dbraw/zinc/61/75/93/349617593.db2.gz AOSYZYDODBYZPY-UHFFFAOYSA-N 1 0 263.345 0.601 50 0 CCAARO Cc1n[nH]cc1C[NH2+]C[C@@H]([C@@H]1CCOC1)N1CCOCC1 ZINC000097159501 349630438 /nfs/dbraw/zinc/63/04/38/349630438.db2.gz WQIFYWIFRIPBRH-HIFRSBDPSA-N 1 0 294.399 0.545 50 0 CCAARO O=C(N[C@@H]1CCC[NH2+]C1)c1ccc(-n2cnnc2)nc1 ZINC000097213113 349634714 /nfs/dbraw/zinc/63/47/14/349634714.db2.gz SBTUEPUCIURVIO-LLVKDONJSA-N 1 0 272.312 0.144 50 0 CCAARO Cc1ccncc1NC(=O)C(=O)NCC(C)(C)[NH+](C)C ZINC000097212361 349634907 /nfs/dbraw/zinc/63/49/07/349634907.db2.gz SFDAWWMBIXVOEQ-UHFFFAOYSA-N 1 0 278.356 0.785 50 0 CCAARO CC(C)c1ocnc1C(=O)NC[C@H]1C[NH2+]CCO1 ZINC000097288828 349637763 /nfs/dbraw/zinc/63/77/63/349637763.db2.gz GMJFSNXIZYPYFK-SECBINFHSA-N 1 0 253.302 0.516 50 0 CCAARO C/C=C/C[N@@H+]1CCN(Cc2nncn2C(C)C)C[C@H](O)C1 ZINC000097475387 349642716 /nfs/dbraw/zinc/64/27/16/349642716.db2.gz CFPJMWIWZLIWAO-ISZGNANSSA-N 1 0 293.415 0.914 50 0 CCAARO O=C(NCC[NH+]1CCCC1)c1ccnc(-n2cnnc2)c1 ZINC000097637879 349645706 /nfs/dbraw/zinc/64/57/06/349645706.db2.gz DGMQYRZOBZURDT-UHFFFAOYSA-N 1 0 286.339 0.488 50 0 CCAARO CC(C)N1C(=O)C[C@@H](NC(=O)C2([NH3+])CCCCC2)C1=O ZINC000101714503 349668733 /nfs/dbraw/zinc/66/87/33/349668733.db2.gz AJURMVRLDBXZRA-SNVBAGLBSA-N 1 0 281.356 0.300 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)NCC2=CSC3=NCCN23)C1 ZINC000102009948 349674794 /nfs/dbraw/zinc/67/47/94/349674794.db2.gz TXAUGVADNFCCMV-DTWKUNHWSA-N 1 0 266.370 0.490 50 0 CCAARO Cc1cnn(C[C@H]2CCC[N@@H+]2C[C@@H](O)Cn2cccn2)c1 ZINC000106787044 349732224 /nfs/dbraw/zinc/73/22/24/349732224.db2.gz CWUCRLACRHTBTM-HUUCEWRRSA-N 1 0 289.383 0.914 50 0 CCAARO C[C@@H]1C[NH+](C[C@@H](O)CN2CC(n3cccn3)C2)C[C@@H](C)O1 ZINC000106844156 349733258 /nfs/dbraw/zinc/73/32/58/349733258.db2.gz GZLZNAIWEVPBMG-UMVBOHGHSA-N 1 0 294.399 0.210 50 0 CCAARO COC[C@H](O)C[N@@H+]1CCC[C@@H](CNC(=O)C(C)(C)C)C1 ZINC000126827327 187264734 /nfs/dbraw/zinc/26/47/34/187264734.db2.gz FXUKGARABJSQOX-QWHCGFSZSA-N 1 0 286.416 0.868 50 0 CCAARO COc1ccc([C@H](C[NH+]2CCCC2)NC(=O)CO)cc1 ZINC000097050769 185516071 /nfs/dbraw/zinc/51/60/71/185516071.db2.gz NYONUDJDBYCUDG-AWEZNQCLSA-N 1 0 278.352 0.941 50 0 CCAARO O=C(CN1CC[NH+](C[C@H](O)C2CC2)CC1)NC1CCCC1 ZINC000085436829 179062763 /nfs/dbraw/zinc/06/27/63/179062763.db2.gz AVWPCTIRHIEFGF-HNNXBMFYSA-N 1 0 295.427 0.434 50 0 CCAARO CN(C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1)[C@H]1CC[NH2+]C1 ZINC000179111188 136884900 /nfs/dbraw/zinc/88/49/00/136884900.db2.gz IVDDUKNONNUTPU-IUCAKERBSA-N 1 0 293.289 0.218 50 0 CCAARO CS(=O)(=O)Nc1ccc(N2CC[NH2+]CC2)cc1 ZINC000000010913 347936455 /nfs/dbraw/zinc/93/64/55/347936455.db2.gz MYQTZORVIIUJAF-UHFFFAOYSA-N 1 0 255.343 0.468 50 0 CCAARO COc1ccccc1NC(=O)C(=O)NCC[NH+](C)C ZINC000001813004 347962355 /nfs/dbraw/zinc/96/23/55/347962355.db2.gz WJXWJIPCZLPQPI-UHFFFAOYSA-N 1 0 265.313 0.312 50 0 CCAARO C[NH+](C)CCNC(=O)[C@@H]1CCCN(c2ncccn2)C1 ZINC000009531272 348014015 /nfs/dbraw/zinc/01/40/15/348014015.db2.gz JKQCMYDLXXLRBG-GFCCVEGCSA-N 1 0 277.372 0.371 50 0 CCAARO [NH3+]CCS(=O)(=O)N1CCN(c2ccccc2)CC1 ZINC000011755716 348018456 /nfs/dbraw/zinc/01/84/56/348018456.db2.gz OSGUGEUXXUDSCO-UHFFFAOYSA-N 1 0 269.370 0.097 50 0 CCAARO COc1cc(OC)cc(C(=O)NCC[NH+](C)C)c1 ZINC000003274133 347980229 /nfs/dbraw/zinc/98/02/29/347980229.db2.gz MNSKQMGBXJKSOA-UHFFFAOYSA-N 1 0 252.314 0.995 50 0 CCAARO C[NH+](C)CCNS(=O)(=O)c1ccc(F)cc1F ZINC000003338935 347981074 /nfs/dbraw/zinc/98/10/74/347981074.db2.gz SBYKFIZVNSWIOU-UHFFFAOYSA-N 1 0 264.297 0.805 50 0 CCAARO COc1ccc(OC[C@H](O)CN2CC[NH2+]CC2)cc1 ZINC000019668730 348066663 /nfs/dbraw/zinc/06/66/63/348066663.db2.gz LOHBUGASUBABIT-GFCCVEGCSA-N 1 0 266.341 0.340 50 0 CCAARO COCCN1C(=O)N(C)C(=O)C12CC[NH+](C(C)C)CC2 ZINC000019940099 348074674 /nfs/dbraw/zinc/07/46/74/348074674.db2.gz OSSXYVKDFIFYTR-UHFFFAOYSA-N 1 0 283.372 0.770 50 0 CCAARO CCNC(=S)N[C@H]1C2CN3CC1(C)C[N@H+](C2)CC3 ZINC000020058144 348077181 /nfs/dbraw/zinc/07/71/81/348077181.db2.gz KCQGMHPAIPKXEY-AKJDGMEZSA-N 1 0 268.430 0.106 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccc2nsnc2c1 ZINC000013721181 348030511 /nfs/dbraw/zinc/03/05/11/348030511.db2.gz WSFWPKUTDMELMT-UHFFFAOYSA-N 1 0 293.352 0.308 50 0 CCAARO Cc1cc[nH+]c(NCCNC(=O)c2ccc(=O)[nH]n2)c1 ZINC000019226738 348058175 /nfs/dbraw/zinc/05/81/75/348058175.db2.gz ZLWWPEKVJFTJTH-UHFFFAOYSA-N 1 0 273.296 0.728 50 0 CCAARO CC(=O)c1ccccc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000019368405 348061081 /nfs/dbraw/zinc/06/10/81/348061081.db2.gz JOKCWTAONQDAME-CQSZACIVSA-N 1 0 292.379 0.876 50 0 CCAARO NC(=O)NC(=O)CC[NH+]1CCN(c2ccc(O)cc2)CC1 ZINC000022057354 348080829 /nfs/dbraw/zinc/08/08/29/348080829.db2.gz FKNRJYJJAQLBLH-UHFFFAOYSA-N 1 0 292.339 0.099 50 0 CCAARO COc1cccc2c(=O)n(CCN3CC[NH2+]CC3)cnc12 ZINC000032598062 348135463 /nfs/dbraw/zinc/13/54/63/348135463.db2.gz MIKHUOWGIOUIEY-UHFFFAOYSA-N 1 0 288.351 0.310 50 0 CCAARO [NH3+]CCNS(=O)(=O)c1ccc(F)c(Cl)c1 ZINC000036286564 348164317 /nfs/dbraw/zinc/16/43/17/348164317.db2.gz GDKTVCYQMHJHNK-UHFFFAOYSA-N 1 0 252.698 0.716 50 0 CCAARO NC(=O)C1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000036316611 348165812 /nfs/dbraw/zinc/16/58/12/348165812.db2.gz XLYQOCFVXJJFKV-ZDUSSCGKSA-N 1 0 278.352 0.624 50 0 CCAARO O=C(Nc1cnc2ccccc2c1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037020300 348180541 /nfs/dbraw/zinc/18/05/41/348180541.db2.gz FXNHCKBVRCEUPV-WCQYABFASA-N 1 0 257.293 0.896 50 0 CCAARO [NH3+]C1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 ZINC000037116363 348184389 /nfs/dbraw/zinc/18/43/89/348184389.db2.gz HNFURYCBPMELTR-UHFFFAOYSA-N 1 0 258.325 0.846 50 0 CCAARO C[NH+]1CCN(c2cc(-c3cncnc3)nc(N)n2)CC1 ZINC000040833598 348244532 /nfs/dbraw/zinc/24/45/32/348244532.db2.gz PAQJDMHAEFDKPF-UHFFFAOYSA-N 1 0 271.328 0.268 50 0 CCAARO COCCC[NH+](CCC(=O)OC)CCC(=O)OC ZINC000041350743 348251595 /nfs/dbraw/zinc/25/15/95/348251595.db2.gz NXLDHCVARSJYLG-UHFFFAOYSA-N 1 0 261.318 0.451 50 0 CCAARO O=C(NCCCC[NH+]1CCOCC1)c1ccncc1 ZINC000041569039 348256089 /nfs/dbraw/zinc/25/60/89/348256089.db2.gz SXBLOMYPTDIHAJ-UHFFFAOYSA-N 1 0 263.341 0.924 50 0 CCAARO C[C@@H](CNC(=O)Cn1ccccc1=O)[NH+]1CCCC1 ZINC000042508655 348282945 /nfs/dbraw/zinc/28/29/45/348282945.db2.gz VYFFYHHZGSDLAM-LBPRGKRZSA-N 1 0 263.341 0.449 50 0 CCAARO O[C@H](Cn1cccn1)C[N@H+](C[C@@H]1CCOC1)C1CC1 ZINC000044975380 348331220 /nfs/dbraw/zinc/33/12/20/348331220.db2.gz XUNKLHDRCDVAOZ-JSGCOSHPSA-N 1 0 265.357 0.745 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C2)cc1F ZINC000052093378 348504254 /nfs/dbraw/zinc/50/42/54/348504254.db2.gz DOCNNVFBVAKHSN-QMMMGPOBSA-N 1 0 274.317 0.475 50 0 CCAARO COc1ccccc1S(=O)(=O)NC[C@@H]1CCC[NH2+]1 ZINC000053254777 348523694 /nfs/dbraw/zinc/52/36/94/348523694.db2.gz TXRVJNCZYQSTNA-JTQLQIEISA-N 1 0 270.354 0.726 50 0 CCAARO O=S1(=O)C[C@@H](O)[C@H]([NH2+]CCc2c[nH]c3ccccc23)C1 ZINC000057159930 348602876 /nfs/dbraw/zinc/60/28/76/348602876.db2.gz UFAAYWBOLAACQX-ZIAGYGMSSA-N 1 0 294.376 0.458 50 0 CCAARO C[NH+](C)CCCNC(=O)c1cc2c([nH]c1=O)CCC2 ZINC000062001424 348662003 /nfs/dbraw/zinc/66/20/03/348662003.db2.gz BKLDHKHXDCPRCZ-UHFFFAOYSA-N 1 0 263.341 0.545 50 0 biogenic CCAARO O=C(c1cn(C[C@H]2CCC[NH2+]C2)nn1)N1CC=CC1 ZINC000065405063 348713766 /nfs/dbraw/zinc/71/37/66/348713766.db2.gz WPHPYTTWWSYTIG-NSHDSACASA-N 1 0 261.329 0.290 50 0 CCAARO C[N@@H+]1CCC2(C1)CCN(C(=O)CSc1nc[nH]n1)CC2 ZINC000065408673 348714160 /nfs/dbraw/zinc/71/41/60/348714160.db2.gz HIUXYOSUDKWVSV-UHFFFAOYSA-N 1 0 295.412 0.841 50 0 CCAARO CN1C[C@H](C(=O)N2CCCC[C@@H]2C[NH+](C)C)CC1=O ZINC000065464030 348717193 /nfs/dbraw/zinc/71/71/93/348717193.db2.gz LIOYUKCOUYNTKV-VXGBXAGGSA-N 1 0 267.373 0.407 50 0 CCAARO CN(C)S(=O)(=O)c1cccc(CN2CC[NH+](C)CC2)c1 ZINC000065550908 348721322 /nfs/dbraw/zinc/72/13/22/348721322.db2.gz YQSXPYPWYACSON-UHFFFAOYSA-N 1 0 297.424 0.684 50 0 CCAARO CCC[NH+]1CCN(CCN2C(=O)NC(C)(C)C2=O)CC1 ZINC000065610096 348724101 /nfs/dbraw/zinc/72/41/01/348724101.db2.gz QCERWODMYXDKIW-UHFFFAOYSA-N 1 0 282.388 0.344 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](NC(=O)c2cnnn2-c2ccccc2)C1 ZINC000067803203 348784659 /nfs/dbraw/zinc/78/46/59/348784659.db2.gz TYOYOKYHJDTBNK-GHMZBOCLSA-N 1 0 271.324 0.877 50 0 CCAARO CN(Cc1ccc2ccccc2n1)C(=O)[C@@H]1C[C@@H]([NH3+])CN1 ZINC000067786329 348784933 /nfs/dbraw/zinc/78/49/33/348784933.db2.gz UJRIAAVIRDXEAR-DOMZBBRYSA-N 1 0 284.363 0.882 50 0 CCAARO CC(C)c1ncc(C(=O)N[C@@H]2CC[C@@H]([NH3+])C2)c(=O)[nH]1 ZINC000067883654 348789099 /nfs/dbraw/zinc/78/90/99/348789099.db2.gz XVNQUXCNCXQFCW-RKDXNWHRSA-N 1 0 264.329 0.503 50 0 CCAARO Cc1nc(CC[NH3+])cc(NCCCN2CCCC2=O)n1 ZINC000067975729 348791824 /nfs/dbraw/zinc/79/18/24/348791824.db2.gz GDGFNDMYCWEJHL-UHFFFAOYSA-N 1 0 277.372 0.711 50 0 CCAARO CCN(CC[NH+]1CCCCC1)C(=O)[C@@H]1CCCN1C(N)=O ZINC000067974976 348791937 /nfs/dbraw/zinc/79/19/37/348791937.db2.gz CZIWABFNGGTZTO-ZDUSSCGKSA-N 1 0 296.415 0.864 50 0 CCAARO CN1CCO[C@@H](C[NH2+]Cc2cnc(N3CCCC3)nc2)C1 ZINC000069347459 348841740 /nfs/dbraw/zinc/84/17/40/348841740.db2.gz CQXJYAYGSNKWSY-AWEZNQCLSA-N 1 0 291.399 0.497 50 0 CCAARO C[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(=O)c1nccnc1N ZINC000069571167 348852066 /nfs/dbraw/zinc/85/20/66/348852066.db2.gz BPDZCVYHKYEVAC-QWRGUYRKSA-N 1 0 275.356 0.758 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(CCC(=O)N2CCCCC2)CC1 ZINC000069652328 348856475 /nfs/dbraw/zinc/85/64/75/348856475.db2.gz JYPMUKUEDYINIG-CQSZACIVSA-N 1 0 283.416 0.387 50 0 CCAARO CC(C)OCC(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069921793 348866235 /nfs/dbraw/zinc/86/62/35/348866235.db2.gz WYUIMPVVJBQWBX-ZDUSSCGKSA-N 1 0 286.416 0.963 50 0 CCAARO Cc1cnn(C[C@H]2CCC[N@@H+]2CC(=O)N2CCNC2=O)c1 ZINC000070040488 348870511 /nfs/dbraw/zinc/87/05/11/348870511.db2.gz SGZNYVJYMMTTNS-GFCCVEGCSA-N 1 0 291.355 0.208 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CCCCN1S(=O)(=O)c1c[nH]cn1 ZINC000070415118 348885759 /nfs/dbraw/zinc/88/57/59/348885759.db2.gz CGGIUBVVINKHQE-RKDXNWHRSA-N 1 0 258.347 0.300 50 0 CCAARO [NH3+]CC[C@H]1CN(c2cnn(CC3CC3)c(=O)c2)CCO1 ZINC000072144848 348916318 /nfs/dbraw/zinc/91/63/18/348916318.db2.gz KQNUXVGQORCJII-ZDUSSCGKSA-N 1 0 278.356 0.207 50 0 CCAARO Cc1cc(N(C)C)nc(N[C@@H]2CCCCNC2=O)[nH+]1 ZINC000075125667 349023332 /nfs/dbraw/zinc/02/33/32/349023332.db2.gz GAQSKYRVTKCQKN-SNVBAGLBSA-N 1 0 263.345 0.932 50 0 CCAARO CC(C)[NH2+]CC[C@H]1CN(c2cnn(C)c(=O)c2)CCO1 ZINC000077425913 349109705 /nfs/dbraw/zinc/10/97/05/349109705.db2.gz UGLVZYNWGFGHLA-ZDUSSCGKSA-N 1 0 280.372 0.374 50 0 CCAARO CNc1ncc(S(C)(=O)=O)c([C@H]2CCC[NH2+]C2)n1 ZINC000077485014 349111352 /nfs/dbraw/zinc/11/13/52/349111352.db2.gz PRKBVZRMXPPCET-QMMMGPOBSA-N 1 0 270.358 0.389 50 0 CCAARO COCCOCC[N@@H+]1CCC[C@H](C(=O)N(C)C)C1 ZINC000079407074 349175887 /nfs/dbraw/zinc/17/58/87/349175887.db2.gz CMFDIWPXOPQDMZ-LBPRGKRZSA-N 1 0 258.362 0.450 50 0 CCAARO Cc1nccn1CCC(=O)N1CCCC[C@H]([NH3+])C1 ZINC000082109182 349291173 /nfs/dbraw/zinc/29/11/73/349291173.db2.gz RUFWPTXYZLIYBP-LBPRGKRZSA-N 1 0 250.346 0.921 50 0 CCAARO O=C1C[C@]2(CC[N@H+](Cc3cccc4nonc43)C2)C(=O)N1 ZINC000082092271 349291259 /nfs/dbraw/zinc/29/12/59/349291259.db2.gz HOEVVZQDPKGWEH-AWEZNQCLSA-N 1 0 286.291 0.461 50 0 CCAARO CCC(=O)NCCNc1cc(N(C)C)nc(C)[nH+]1 ZINC000082230220 349291754 /nfs/dbraw/zinc/29/17/54/349291754.db2.gz HCIMVNSRBAQQIH-UHFFFAOYSA-N 1 0 251.334 0.789 50 0 CCAARO CCC[NH+]1CCC(NC(=O)[C@H](C)N2CCN(C)CC2)CC1 ZINC000084755301 349327011 /nfs/dbraw/zinc/32/70/11/349327011.db2.gz PRMGSTRDTAVPCN-AWEZNQCLSA-N 1 0 296.459 0.613 50 0 CCAARO CCOCC[N@@H+]1CC[C@@]2(C1)NC(=O)N(C(C)C)C2=O ZINC000084801336 349328332 /nfs/dbraw/zinc/32/83/32/349328332.db2.gz LDVCQINEZJWUOV-ZDUSSCGKSA-N 1 0 269.345 0.428 50 0 CCAARO COCC[N@@H+]1CCC[C@@H]1CNC(=O)c1cccc(=O)n1C ZINC000089741095 349402570 /nfs/dbraw/zinc/40/25/70/349402570.db2.gz LXKRYDILEQDAQG-GFCCVEGCSA-N 1 0 293.367 0.226 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)Cn2cccn2)CC1 ZINC000089414304 349385298 /nfs/dbraw/zinc/38/52/98/349385298.db2.gz JUZRLOTUEMTNAI-UHFFFAOYSA-N 1 0 280.372 0.358 50 0 CCAARO C[C@H]([NH2+]C[C@@H]1CCCn2ccnc21)C(=O)N1CCOCC1 ZINC000089420183 349386327 /nfs/dbraw/zinc/38/63/27/349386327.db2.gz IDYRJJKVVFFRFY-STQMWFEESA-N 1 0 292.383 0.597 50 0 CCAARO COC(=O)[C@@H]1C[C@@H](O)CN1CC[C@H]1CCC[N@@H+]1C ZINC000121125720 350023550 /nfs/dbraw/zinc/02/35/50/350023550.db2.gz CIHCHNYUHYIZCW-UTUOFQBUSA-N 1 0 256.346 0.079 50 0 CCAARO C[C@H](NC(=O)N1CCC[N@H+](C)CC1)c1nncn1C ZINC000089913917 349411894 /nfs/dbraw/zinc/41/18/94/349411894.db2.gz XPNNHUBKLMIKMQ-JTQLQIEISA-N 1 0 266.349 0.223 50 0 CCAARO CCNC(=O)CC[NH+]1CCC([C@H](O)c2nccn2C)CC1 ZINC000089925145 349412685 /nfs/dbraw/zinc/41/26/85/349412685.db2.gz FRWLPMJPDRCGRR-AWEZNQCLSA-N 1 0 294.399 0.692 50 0 CCAARO CCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 ZINC000089960211 349415698 /nfs/dbraw/zinc/41/56/98/349415698.db2.gz JWBUFKYKBYQELZ-RYUDHWBXSA-N 1 0 260.403 0.638 50 0 CCAARO CNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCO2)[NH+](C)C ZINC000090607266 180010851 /nfs/dbraw/zinc/01/08/51/180010851.db2.gz UDHFWGPUCALJQV-LBPRGKRZSA-N 1 0 291.351 0.086 50 0 CCAARO CSc1cncc(NC[C@@](C)(O)C[NH+](C)C)n1 ZINC000132877093 350318319 /nfs/dbraw/zinc/31/83/19/350318319.db2.gz OICNMGXTQGUAQA-LLVKDONJSA-N 1 0 256.375 0.923 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2ccc(CNC(N)=O)cc2)C1 ZINC000132967190 350321420 /nfs/dbraw/zinc/32/14/20/350321420.db2.gz BHWASKWSZKRVND-ZDUSSCGKSA-N 1 0 290.367 0.679 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)Cn2cc(C3CC3)nn2)C1 ZINC000151052324 350490206 /nfs/dbraw/zinc/49/02/06/350490206.db2.gz RYRYGDPIJCJKBT-LLVKDONJSA-N 1 0 263.345 0.366 50 0 CCAARO O=C(c1ccccc1-n1cccn1)N1CC[NH2+]CC1 ZINC000159333554 350675305 /nfs/dbraw/zinc/67/53/05/350675305.db2.gz DTHCDUOASXVGIQ-UHFFFAOYSA-N 1 0 256.309 0.918 50 0 CCAARO Cc1nc(CN2CCN(C(=O)[C@@H](C)[NH3+])CC2)oc1C ZINC000167514948 350811187 /nfs/dbraw/zinc/81/11/87/350811187.db2.gz URROYIFNKYEPOR-SECBINFHSA-N 1 0 266.345 0.283 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CCN(c2cc(F)ccc2F)CC1 ZINC000168933363 350833497 /nfs/dbraw/zinc/83/34/97/350833497.db2.gz XBJKQPQRQLXICZ-SECBINFHSA-N 1 0 269.295 0.961 50 0 CCAARO O=C1[C@H](OCC2CC2)C2(CCOCC2)N1C1CC[NH2+]CC1 ZINC000169676665 350838252 /nfs/dbraw/zinc/83/82/52/350838252.db2.gz JJADJSKGZYJKAD-AWEZNQCLSA-N 1 0 294.395 0.925 50 0 CCAARO O=C(NCCc1ccncc1)[C@@H]1C[NH2+]CC12CCOCC2 ZINC000169792239 350840852 /nfs/dbraw/zinc/84/08/52/350840852.db2.gz PHCXCNXTPUBTCB-AWEZNQCLSA-N 1 0 289.379 0.757 50 0 CCAARO CC(C)(C)CC[NH+]1CCN([C@@H]2CCC(=O)NC2=O)CC1 ZINC000170596441 350847051 /nfs/dbraw/zinc/84/70/51/350847051.db2.gz DFAYBLFELLCPQW-GFCCVEGCSA-N 1 0 281.400 0.845 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCCC[C@H]1CN1CCOCC1 ZINC000182368738 351360536 /nfs/dbraw/zinc/36/05/36/351360536.db2.gz ITNJZGCMNRQLKR-KBPBESRZSA-N 1 0 272.389 0.180 50 0 CCAARO Cc1cc(S(=O)(=O)N2CC[C@H]([NH3+])C2)c(F)cc1F ZINC000123583408 187099792 /nfs/dbraw/zinc/09/97/92/187099792.db2.gz ZLBFDXOUGTXDBH-QMMMGPOBSA-N 1 0 276.308 0.995 50 0 CCAARO O=C(NCC[NH2+]C1CCCCCC1)[C@H]1COCCO1 ZINC000211597902 351928861 /nfs/dbraw/zinc/92/88/61/351928861.db2.gz KOIQMYDEZKWIGC-CYBMUJFWSA-N 1 0 270.373 0.830 50 0 CCAARO Cn1cncc1CN1CCC[C@H](CS(C)(=O)=O)C1 ZINC000215127049 351933571 /nfs/dbraw/zinc/93/35/71/351933571.db2.gz HGAMUXDDAKJTPH-NSHDSACASA-N 1 0 271.386 0.677 50 0 CCAARO O=C(NC1CC[NH+](C[C@H]2CCCO2)CC1)c1cn[nH]c1 ZINC000215200201 351935146 /nfs/dbraw/zinc/93/51/46/351935146.db2.gz KRUKHAZWPYFILJ-CYBMUJFWSA-N 1 0 278.356 0.783 50 0 CCAARO NC(=O)c1cccnc1N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000215911516 351938843 /nfs/dbraw/zinc/93/88/43/351938843.db2.gz JVEJQWAJIBHIMR-GFCCVEGCSA-N 1 0 290.367 0.339 50 0 CCAARO CN(C)c1cccc(C(=O)N2CCN(C)[C@H](CO)C2)c1 ZINC000216331218 351941044 /nfs/dbraw/zinc/94/10/44/351941044.db2.gz JQVMIQKJGUFVFP-AWEZNQCLSA-N 1 0 277.368 0.501 50 0 CCAARO CCN(CCn1cccn1)C(=O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000216287513 351941494 /nfs/dbraw/zinc/94/14/94/351941494.db2.gz QSJDXAVKFRWPGS-CYBMUJFWSA-N 1 0 280.372 0.188 50 0 CCAARO CC(C)Cn1cnc(S(=O)(=O)NCCC[NH3+])c1 ZINC000225496666 352007163 /nfs/dbraw/zinc/00/71/63/352007163.db2.gz ZGQWWMZSYFCXRT-UHFFFAOYSA-N 1 0 260.363 0.166 50 0 CCAARO C[NH2+]CCN(C)C(=O)c1cc(C(C)C)nc(N)n1 ZINC000219246944 351965582 /nfs/dbraw/zinc/96/55/82/351965582.db2.gz DSGDDWQTFXZQJR-UHFFFAOYSA-N 1 0 251.334 0.474 50 0 CCAARO C[C@H](O)c1cc2n(n1)CCCN(C(=O)C[NH+](C)C)C2 ZINC000220388583 351972875 /nfs/dbraw/zinc/97/28/75/351972875.db2.gz RHERFVQBYVPZFK-JTQLQIEISA-N 1 0 266.345 0.230 50 0 CCAARO O=C(CSc1ccncc1)NCC[NH+]1CCC(O)CC1 ZINC000220477453 351973814 /nfs/dbraw/zinc/97/38/14/351973814.db2.gz FVKQZGHNRGWOOS-UHFFFAOYSA-N 1 0 295.408 0.747 50 0 CCAARO CCOCCNc1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000223775444 351990254 /nfs/dbraw/zinc/99/02/54/351990254.db2.gz HABZLLOXIOBNOT-UHFFFAOYSA-N 1 0 251.334 0.712 50 0 CCAARO COCCC[N@@H+]1CC[C@@H](CNc2ncncn2)C1 ZINC000223821804 351991129 /nfs/dbraw/zinc/99/11/29/351991129.db2.gz PGBFXDAIDLJNHF-NSHDSACASA-N 1 0 251.334 0.642 50 0 CCAARO O[C@@H](Cn1cccn1)CN1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000229246306 352089278 /nfs/dbraw/zinc/08/92/78/352089278.db2.gz SBCLQXRLNRJEJJ-HUUCEWRRSA-N 1 0 278.400 0.804 50 0 CCAARO C[C@H](NC(=O)CN1CCO[C@@H](C[NH+](C)C)C1)C1CC1 ZINC000229537039 352092354 /nfs/dbraw/zinc/09/23/54/352092354.db2.gz WLQKSFOCSHRRDQ-AAEUAGOBSA-N 1 0 269.389 0.164 50 0 CCAARO OCC[C@@H]1CCCC[N@@H+]1C[C@@H](O)COC[C@@H]1CCCO1 ZINC000229654105 352094959 /nfs/dbraw/zinc/09/49/59/352094959.db2.gz GMSIBAZBZPSFCX-ZNMIVQPWSA-N 1 0 287.400 0.780 50 0 CCAARO COc1ccsc1S(=O)(=O)N1CCC[C@@H]1C[NH3+] ZINC000237119293 352244318 /nfs/dbraw/zinc/24/43/18/352244318.db2.gz NPPGXLKGFUMPGY-MRVPVSSYSA-N 1 0 276.383 0.869 50 0 CCAARO Cc1noc(CN2CCN(C(=O)[C@H]3CCC[C@H]3[NH3+])CC2)n1 ZINC000237689583 352278795 /nfs/dbraw/zinc/27/87/95/352278795.db2.gz QUFZQXGOCIOBQS-NWDGAFQWSA-N 1 0 293.371 0.150 50 0 CCAARO [NH3+][C@@H]1CCCC[C@H]1NS(=O)(=O)c1ccc2c(c1)OCO2 ZINC000237906038 352287897 /nfs/dbraw/zinc/28/78/97/352287897.db2.gz NZNZGTYGIAHJBU-GHMZBOCLSA-N 1 0 298.364 0.964 50 0 CCAARO Cc1cnn(Cc2cc(C(=O)N3CC[NH2+]CC3)no2)c1 ZINC000237910568 352289217 /nfs/dbraw/zinc/28/92/17/352289217.db2.gz HUSWXQJGCPSPCN-UHFFFAOYSA-N 1 0 275.312 0.273 50 0 CCAARO O=C(CC1CC[NH2+]CC1)N1CCO[C@H]([C@H]2CCCO2)C1 ZINC000238131316 352299671 /nfs/dbraw/zinc/29/96/71/352299671.db2.gz SKBXTGQZYYEIRL-KGLIPLIRSA-N 1 0 282.384 0.783 50 0 CCAARO CC[C@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1cnc[nH]1 ZINC000241515740 352305763 /nfs/dbraw/zinc/30/57/63/352305763.db2.gz OHQDQSNFBKQDAM-CMPLNLGQSA-N 1 0 286.401 0.559 50 0 CCAARO C[C@H](c1ccncn1)N(C)CC(=O)N1CCOCC1 ZINC000244691691 352310337 /nfs/dbraw/zinc/31/03/37/352310337.db2.gz JHKYZEBZEQSOJQ-LLVKDONJSA-N 1 0 264.329 0.328 50 0 CCAARO Cc1csc(CN(C)CCCn2cnnn2)n1 ZINC000244673563 352311121 /nfs/dbraw/zinc/31/11/21/352311121.db2.gz HRRBASJNEPWNEI-UHFFFAOYSA-N 1 0 252.347 0.960 50 0 CCAARO Cc1nn(C)c2ncnc(N3CC[N@@H+]4CCC[C@H]4C3)c12 ZINC000244734945 352311948 /nfs/dbraw/zinc/31/19/48/352311948.db2.gz NOKFMVSGYAXOKI-NSHDSACASA-N 1 0 272.356 0.956 50 0 CCAARO C[N@@H+](Cc1cc(=O)n2ccccc2n1)C[C@H]1COCCO1 ZINC000244795854 352313554 /nfs/dbraw/zinc/31/35/54/352313554.db2.gz RORLMOMSCYPWOA-ZDUSSCGKSA-N 1 0 289.335 0.542 50 0 CCAARO C[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)CN1CSCC1=O ZINC000248127478 352431416 /nfs/dbraw/zinc/43/14/16/352431416.db2.gz MCYADWASOYUBAP-VXGBXAGGSA-N 1 0 297.424 0.605 50 0 CCAARO COc1cccc(CCC[N@@H+]2C[C@@H](O)C[C@H]2C(N)=O)c1 ZINC000252477304 352515592 /nfs/dbraw/zinc/51/55/92/352515592.db2.gz LRRWUOCCPKTEIU-JSGCOSHPSA-N 1 0 278.352 0.548 50 0 CCAARO CCCNC(=O)[C@H](C)[NH2+][C@@H]1CCCCC[C@H]1C(N)=O ZINC000253369943 352531344 /nfs/dbraw/zinc/53/13/44/352531344.db2.gz KITPZUVBQFIAHX-QJPTWQEYSA-N 1 0 269.389 0.925 50 0 CCAARO Cc1ccccc1OCCCN(C)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000253393021 352531822 /nfs/dbraw/zinc/53/18/22/352531822.db2.gz VGFKVHIWNAONCJ-UONOGXRCSA-N 1 0 292.379 0.945 50 0 CCAARO C[C@@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)C[C@H]1CCCO1 ZINC000257366162 352553750 /nfs/dbraw/zinc/55/37/50/352553750.db2.gz LYXHBDPRJJFASX-MXWKQRLJSA-N 1 0 262.375 0.035 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@@H+]1CCC[C@H]1Cn1cncn1 ZINC000257365359 352553992 /nfs/dbraw/zinc/55/39/92/352553992.db2.gz PDENYHMBCKVVTO-QWHCGFSZSA-N 1 0 276.344 0.000 50 0 CCAARO NC(=O)c1ccc(OCCC(=O)N2CCC[C@H]([NH3+])C2)cc1 ZINC000158034234 188353378 /nfs/dbraw/zinc/35/33/78/188353378.db2.gz FBBWSEVLDONZDA-LBPRGKRZSA-N 1 0 291.351 0.504 50 0 CCAARO CC/C=C\C(=O)N1CCC([N@@H+]2CCC[C@H]2C(N)=O)CC1 ZINC000606441477 363286244 /nfs/dbraw/zinc/28/62/44/363286244.db2.gz PBQNXKLMSTZTNK-RJNRQISESA-N 1 0 279.384 0.893 50 0 CCAARO CCCC[C@H]([NH3+])C(=O)NCc1c[nH]c(=O)[nH]c1=O ZINC000299768226 354049212 /nfs/dbraw/zinc/04/92/12/354049212.db2.gz IWAHDDPMNPIKNA-QMMMGPOBSA-N 1 0 254.290 0.022 50 0 CCAARO Cc1n[nH]nc1C(=O)N(C)C[C@H]1CC[N@@H+](C(C)C)C1 ZINC000299792158 354053788 /nfs/dbraw/zinc/05/37/88/354053788.db2.gz DFNDYTDCWCQGNN-LLVKDONJSA-N 1 0 265.361 0.915 50 0 CCAARO Cc1cc(=O)cc(C(=O)NCC[N@@H+]2CCC[C@@H](CO)C2)o1 ZINC000299797879 354054396 /nfs/dbraw/zinc/05/43/96/354054396.db2.gz CUZCPQBRVAWBAF-GFCCVEGCSA-N 1 0 294.351 0.382 50 0 CCAARO COCc1ccc(C(=O)N2CCC[C@](O)(C[NH+](C)C)C2)o1 ZINC000328590080 354232276 /nfs/dbraw/zinc/23/22/76/354232276.db2.gz RSDKOONNTWAHJC-HNNXBMFYSA-N 1 0 296.367 0.955 50 0 CCAARO Cc1cnn(C)c1S(=O)(=O)N[C@H]1CCC[NH2+][C@H]1C ZINC000333837057 354803335 /nfs/dbraw/zinc/80/33/35/354803335.db2.gz KKUAKGYZYVWPMT-UWVGGRQHSA-N 1 0 272.374 0.147 50 0 CCAARO C[NH+](C)CCN1CCC(NC(=O)c2cncnc2)CC1 ZINC000273713650 192274400 /nfs/dbraw/zinc/27/44/00/192274400.db2.gz LDQOMOAPLWCZDR-UHFFFAOYSA-N 1 0 277.372 0.232 50 0 CCAARO CCc1onc(C)c1C(=O)N1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000377572770 357589837 /nfs/dbraw/zinc/58/98/37/357589837.db2.gz TVTUHBZAMUPGHO-GFCCVEGCSA-N 1 0 292.383 0.665 50 0 CCAARO C[NH+](C)CCN(CC(=O)[O-])C(=O)CC[C@@H]1CCCC[N@@H+]1C ZINC000426562826 358217996 /nfs/dbraw/zinc/21/79/96/358217996.db2.gz FIJACJBXLLFTDR-ZDUSSCGKSA-N 1 0 299.415 0.726 50 0 CCAARO CNC(=O)[C@@H]1CCCC[C@@H]1[NH2+]C[C@H](O)C(F)(F)F ZINC000132161427 283389629 /nfs/dbraw/zinc/38/96/29/283389629.db2.gz JPJXXHPIWOTLFD-VGMNWLOBSA-N 1 0 268.279 0.804 50 0 CCAARO [NH3+]CC(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000036723754 283420021 /nfs/dbraw/zinc/42/00/21/283420021.db2.gz TZTUJDIMXLUCTG-UHFFFAOYSA-N 1 0 253.733 0.947 50 0 CCAARO CN1CCCNC(=O)C12CC[NH+]([C@H]1CCSC1)CC2 ZINC000584887703 359228354 /nfs/dbraw/zinc/22/83/54/359228354.db2.gz XTAVMUZAHSBCKW-LBPRGKRZSA-N 1 0 283.441 0.778 50 0 CCAARO O=C([C@H]1CCCO1)N1CCC([NH2+]Cc2cc[nH]n2)CC1 ZINC000584895203 359236189 /nfs/dbraw/zinc/23/61/89/359236189.db2.gz OYAFSBCZKXKIBT-CYBMUJFWSA-N 1 0 278.356 0.669 50 0 CCAARO CCOCCC(=O)N1CC[C@@H](C[NH+](C)C)[C@H](O)C1 ZINC000584900285 359240515 /nfs/dbraw/zinc/24/05/15/359240515.db2.gz DETKJSGVDNLNPT-NWDGAFQWSA-N 1 0 258.362 0.184 50 0 CCAARO CSCCN1CCN(C(=O)C2(CO)CC2)CC1 ZINC000584903016 359242825 /nfs/dbraw/zinc/24/28/25/359242825.db2.gz KYSIMZMZCOBVCU-UHFFFAOYSA-N 1 0 258.387 0.266 50 0 CCAARO O=C(N[C@@H]1C[NH2+]CC[C@@H]1CO)OCc1ccccc1 ZINC000584904627 359244105 /nfs/dbraw/zinc/24/41/05/359244105.db2.gz PPUYMKVLQPLGDY-CHWSQXEVSA-N 1 0 264.325 0.883 50 0 CCAARO CCCCNC(=O)[C@@H](C)N1CCC[C@@](O)(C[NH+](C)C)C1 ZINC000585141950 359252804 /nfs/dbraw/zinc/25/28/04/359252804.db2.gz JPANHIVDIYRGPO-UKRRQHHQSA-N 1 0 285.432 0.680 50 0 CCAARO O=C(NCC1CC[NH+](CC2CC2)CC1)[C@H]1CCC(=O)N1 ZINC000620928412 366603973 /nfs/dbraw/zinc/60/39/73/366603973.db2.gz ZZFMFHFMPXRSBM-CYBMUJFWSA-N 1 0 279.384 0.503 50 0 CCAARO COc1ncnc(OC)c1C(=O)NC[C@@H]1CCC[NH2+]C1 ZINC000178485244 189119817 /nfs/dbraw/zinc/11/98/17/189119817.db2.gz DWOYHVMHUINMAJ-SECBINFHSA-N 1 0 280.328 0.223 50 0 CCAARO Nc1cc[nH+]cc1C(=O)N1CCN(CC(F)(F)F)CC1 ZINC000178006772 283681641 /nfs/dbraw/zinc/68/16/41/283681641.db2.gz HHDRFFBPSINUNK-UHFFFAOYSA-N 1 0 288.273 0.984 50 0 CCAARO CO[C@]1(C)C[C@@H](NC(=O)[C@H]2C[NH2+]CCO2)C1(C)C ZINC000187992492 189484826 /nfs/dbraw/zinc/48/48/26/189484826.db2.gz XSEINEUWZIVTDN-GIPNMCIBSA-N 1 0 256.346 0.295 50 0 CCAARO Cc1cc(CN(C)CC(=O)N2CC[NH2+]CC2)ccn1 ZINC000621773984 366862331 /nfs/dbraw/zinc/86/23/31/366862331.db2.gz HSRMBFLZWPZYET-UHFFFAOYSA-N 1 0 262.357 0.254 50 0 CCAARO NS(=O)(=O)C1CC[NH+](Cc2ccc(CO)cc2)CC1 ZINC000330696812 203128603 /nfs/dbraw/zinc/12/86/03/203128603.db2.gz DXFOFOQFVYIPQM-UHFFFAOYSA-N 1 0 284.381 0.432 50 0 CCAARO C[C@@H]1CCCN(C(=O)CCN2CCCC2=O)[C@H]1C[NH3+] ZINC000237489142 189878573 /nfs/dbraw/zinc/87/85/73/189878573.db2.gz SKSPVWCFIIHFQZ-NEPJUHHUSA-N 1 0 267.373 0.585 50 0 CCAARO Cn1cc([C@@]2(C)CN(C(=O)[C@@H]3CCC[NH2+]3)CCO2)cn1 ZINC000237709983 189887889 /nfs/dbraw/zinc/88/78/89/189887889.db2.gz GVMAGHCMLGPOOC-GXTWGEPZSA-N 1 0 278.356 0.246 50 0 CCAARO CC(C)n1cnc(S(=O)(=O)N2CC[C@H]([NH3+])C[C@@H]2C)c1 ZINC000236722525 256853066 /nfs/dbraw/zinc/85/30/66/256853066.db2.gz NEDPZBDSCWGHKY-QWRGUYRKSA-N 1 0 286.401 0.964 50 0 CCAARO CC1(C)CN(Cc2cn(C[C@@H]3CCC[NH2+]C3)nn2)CCO1 ZINC000023505089 388804935 /nfs/dbraw/zinc/80/49/35/388804935.db2.gz DCGLPXRPZQXXOQ-CYBMUJFWSA-N 1 0 293.415 0.889 50 0 CCAARO O=S1(=O)C[C@H]([NH2+]CCc2ccccc2F)[C@H](O)C1 ZINC000011999794 388777121 /nfs/dbraw/zinc/77/71/21/388777121.db2.gz SQUNCHFCXNPSEY-NWDGAFQWSA-N 1 0 273.329 0.116 50 0 CCAARO CCn1cc(CNC(=O)N2CC[C@H](C[NH+](C)C)C2)cn1 ZINC000287994571 388857711 /nfs/dbraw/zinc/85/77/11/388857711.db2.gz AOXBVUQAQGTQDY-GFCCVEGCSA-N 1 0 279.388 0.996 50 0 CCAARO COCCN(CCOC)C[C@]1(O)CCC[N@H+](C)C1 ZINC000041124022 388861871 /nfs/dbraw/zinc/86/18/71/388861871.db2.gz XVLRCEMZBHDCPL-ZDUSSCGKSA-N 1 0 260.378 0.038 50 0 CCAARO [NH3+][C@@H]1CC[C@@H]1NC(=O)CCNC(=O)c1ccc(F)cc1 ZINC000072171703 388959784 /nfs/dbraw/zinc/95/97/84/388959784.db2.gz QZQANQCLEJBSIE-NEPJUHHUSA-N 1 0 279.315 0.552 50 0 CCAARO Cc1nncn1CCNC(=O)[C@H](C)[NH+]1[C@@H](C)CC[C@@H]1C ZINC000097103212 389067534 /nfs/dbraw/zinc/06/75/34/389067534.db2.gz CIJWYSBCZMTCIP-SRVKXCTJSA-N 1 0 279.388 0.964 50 0 CCAARO CC(C)[N@@H+]1CCO[C@@H](CC(=O)N(C)CCn2cccn2)C1 ZINC000097655309 389067890 /nfs/dbraw/zinc/06/78/90/389067890.db2.gz PLVVVTZNJSLXJM-AWEZNQCLSA-N 1 0 294.399 0.841 50 0 CCAARO [NH3+]Cc1ccc(NC(=O)NCCN2CCNC2=O)cc1 ZINC000096152207 389045666 /nfs/dbraw/zinc/04/56/66/389045666.db2.gz IGDWRXDEMSOVIF-UHFFFAOYSA-N 1 0 277.328 0.292 50 0 CCAARO CC(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000246665407 389230747 /nfs/dbraw/zinc/23/07/47/389230747.db2.gz DUELELRPMFBHOT-JFGNBEQYSA-N 1 0 253.346 0.206 50 0 CCAARO Cc1ccc(C(=O)N2CC[NH2+]C[C@@H]2C)cc1S(N)(=O)=O ZINC000179116196 389637647 /nfs/dbraw/zinc/63/76/47/389637647.db2.gz CNPTWFNTRGKGSM-JTQLQIEISA-N 1 0 297.380 0.076 50 0 CCAARO Cc1ccn2c(nnc2C(=O)N2CCC[N@@H+](C)CC2)n1 ZINC000426436771 389667170 /nfs/dbraw/zinc/66/71/70/389667170.db2.gz UGOVVYTXRJPLFX-UHFFFAOYSA-N 1 0 274.328 0.210 50 0 CCAARO CCC[N@@H+]1CCC[C@H](CNC(=O)Cn2ccnn2)C1 ZINC000426527614 389670778 /nfs/dbraw/zinc/67/07/78/389670778.db2.gz AXOFZTNUXDKHDJ-GFCCVEGCSA-N 1 0 265.361 0.516 50 0 CCAARO C[C@H](C(=O)NCCc1cn[nH]n1)[NH+]1CCCCC1 ZINC000426589118 389673646 /nfs/dbraw/zinc/67/36/46/389673646.db2.gz SKOSBDFKWCORHQ-SNVBAGLBSA-N 1 0 251.334 0.338 50 0 CCAARO C[NH2+]Cc1nnc(S[C@@H](C)C(=O)N2CCCC2)n1C ZINC000426594817 389673723 /nfs/dbraw/zinc/67/37/23/389673723.db2.gz KHMWDZRGSBTLPR-VIFPVBQESA-N 1 0 283.401 0.638 50 0 CCAARO CC[N@@H+]1CCC[C@@](C)(C(=O)NCCn2ccnn2)C1 ZINC000426563525 389673751 /nfs/dbraw/zinc/67/37/51/389673751.db2.gz TUZBMUSYIFEWTH-CYBMUJFWSA-N 1 0 265.361 0.516 50 0 CCAARO COCc1noc(CSc2nnc(C[NH3+])n2C)n1 ZINC000426693702 389677136 /nfs/dbraw/zinc/67/71/36/389677136.db2.gz JCDNILMJALMGRY-UHFFFAOYSA-N 1 0 270.318 0.096 50 0 CCAARO CC[N@@H+]1CCC[C@@](C)(C(=O)NCCCn2ccnn2)C1 ZINC000095359468 184952564 /nfs/dbraw/zinc/95/25/64/184952564.db2.gz GHOUHYCEDKUGIZ-CQSZACIVSA-N 1 0 279.388 0.906 50 0 CCAARO C[NH+](C)[C@H]1CN(S(=O)(=O)c2cccc(F)c2)C[C@@H]1O ZINC000647886447 390207993 /nfs/dbraw/zinc/20/79/93/390207993.db2.gz SIEMTLMAHOYOGT-RYUDHWBXSA-N 1 0 288.344 0.121 50 0 CCAARO CC1(C)C[C@H](O)CCN(C(=O)[C@@H]2C[N@@H+]3CCC[C@H]3CO2)C1 ZINC000585132214 390358679 /nfs/dbraw/zinc/35/86/79/390358679.db2.gz QOIYZLJWSYZBGQ-MJBXVCDLSA-N 1 0 296.411 0.859 50 0 CCAARO COCCOCC(=O)NCCn1c(C)c[nH+]c1C1CC1 ZINC000575554079 390841602 /nfs/dbraw/zinc/84/16/02/390841602.db2.gz ODNYQLMVCSOQEY-UHFFFAOYSA-N 1 0 281.356 0.848 50 0 CCAARO NC(=O)CC[NH+]1CCN(c2ccccc2F)CC1 ZINC000047979809 134918589 /nfs/dbraw/zinc/91/85/89/134918589.db2.gz URXAORXAOFGYTE-UHFFFAOYSA-N 1 0 251.305 0.823 50 0 CCAARO Cc1nc(CC[NH3+])cc(N2CCCC[C@H]2CC(N)=O)n1 ZINC000067674762 134940356 /nfs/dbraw/zinc/94/03/56/134940356.db2.gz IVWZVRSIGJZIQG-LBPRGKRZSA-N 1 0 277.372 0.521 50 0 CCAARO Cc1cc(N2CCO[C@H](CC[NH3+])C2)n2nccc2n1 ZINC000072475344 134988316 /nfs/dbraw/zinc/98/83/16/134988316.db2.gz OPQRYVRWDOWHQJ-LLVKDONJSA-N 1 0 261.329 0.592 50 0 CCAARO Cc1[nH+]c(N)nc(N2CCN(C[C@@H]3CCCO3)CC2)c1C ZINC000091526254 135070922 /nfs/dbraw/zinc/07/09/22/135070922.db2.gz IMCKWYDKAJUVMW-ZDUSSCGKSA-N 1 0 291.399 0.977 50 0 CCAARO O[C@]12CC[NH2+]C[C@H]1CN(c1cc(C3CC3)ncn1)CC2 ZINC000092028340 135075214 /nfs/dbraw/zinc/07/52/14/135075214.db2.gz IXYKSLILDRRADF-WFASDCNBSA-N 1 0 274.368 0.905 50 0 CCAARO Cc1ccc(C)c(S(=O)(=O)N2CCO[C@@H](C[NH3+])C2)c1 ZINC000011887528 292086523 /nfs/dbraw/zinc/08/65/23/292086523.db2.gz YVTOOYCCLXZWFK-LBPRGKRZSA-N 1 0 284.381 0.652 50 0 CCAARO COC(=O)C[C@@H](C)C(=O)N1CC[C@@H]([NH+]2CC=CC2)C1 ZINC000101626841 397403908 /nfs/dbraw/zinc/40/39/08/397403908.db2.gz XVYGWNXRARVFJN-VXGBXAGGSA-N 1 0 266.341 0.658 50 0 CCAARO COCCC[NH2+][C@@H]1CCC[C@H]1CNS(C)(=O)=O ZINC000408516904 292363504 /nfs/dbraw/zinc/36/35/04/292363504.db2.gz XLPHGVWZTWWAPM-WDEREUQCSA-N 1 0 264.391 0.330 50 0 CCAARO COCCC[NH2+]CC(=O)NCc1ccc(OC)c(OC)c1 ZINC000007780915 170302076 /nfs/dbraw/zinc/30/20/76/170302076.db2.gz IRLCSBCVWZPPIX-UHFFFAOYSA-N 1 0 296.367 0.946 50 0 CCAARO NC(=O)CCS(=O)(=O)CC[NH+]1CCCCCCC1 ZINC000010023458 170395863 /nfs/dbraw/zinc/39/58/63/170395863.db2.gz REBVNSHQOCVBPU-UHFFFAOYSA-N 1 0 276.402 0.543 50 0 CCAARO C[N@H+](CC(=O)N[C@H]1CCCCNC1=O)C1CCCC1 ZINC000046054734 411638953 /nfs/dbraw/zinc/63/89/53/411638953.db2.gz PHEJGQJPINXQLA-LBPRGKRZSA-N 1 0 267.373 0.646 50 0 CCAARO CC[C@H](C)[N@H+](CCOC)Cc1cc(=O)n(C)c(=O)n1C ZINC000048235173 411655082 /nfs/dbraw/zinc/65/50/82/411655082.db2.gz HFGPGPNSDTZHIB-NSHDSACASA-N 1 0 283.372 0.331 50 0 CCAARO CCCCNC(=O)[C@H]1C[NH2+]C[C@@H](CN2CCOCC2)C1 ZINC000014539030 170636644 /nfs/dbraw/zinc/63/66/44/170636644.db2.gz NQLWIPYFQFDSPJ-UONOGXRCSA-N 1 0 283.416 0.461 50 0 CCAARO C[C@H](C(=O)NC(C)(C)c1nnc(N)s1)[NH+](C)C ZINC000426661157 411818231 /nfs/dbraw/zinc/81/82/31/411818231.db2.gz BJFMVFBZZJYHBE-ZCFIWIBFSA-N 1 0 257.363 0.422 50 0 CCAARO C[C@@H](CCC(=O)NCc1nnc(N)s1)[NH+]1CCOCC1 ZINC000534654455 411828802 /nfs/dbraw/zinc/82/88/02/411828802.db2.gz YKQAEBJZSDSIGR-VIFPVBQESA-N 1 0 299.400 0.237 50 0 CCAARO CCc1c(C)nc(C)nc1NC[C@@H](O)C[NH+](C)C ZINC000534660494 411829595 /nfs/dbraw/zinc/82/95/95/411829595.db2.gz AAPBLOZFHPIVEF-LLVKDONJSA-N 1 0 252.362 0.990 50 0 CCAARO CN(C[C@@]1(C)CC[N@H+](C)C1)C(=O)c1cnc(N)s1 ZINC000584903120 411834300 /nfs/dbraw/zinc/83/43/00/411834300.db2.gz ZUKSUMBEJMFFGF-LBPRGKRZSA-N 1 0 268.386 1.139 50 0 CCAARO [NH3+]C[C@@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000020182650 171046051 /nfs/dbraw/zinc/04/60/51/171046051.db2.gz BJLGVDSGJSGIAU-JTQLQIEISA-N 1 0 258.318 0.938 50 0 CCAARO CC[NH+]1CCN(CC(=O)NCc2ccco2)CC1 ZINC000020608804 171267553 /nfs/dbraw/zinc/26/75/53/171267553.db2.gz VRIWEUWEAOSFFA-UHFFFAOYSA-N 1 0 251.330 0.533 50 0 CCAARO O=S(=O)(c1ccccc1F)N1CCC[NH2+]CC1 ZINC000021968689 171343847 /nfs/dbraw/zinc/34/38/47/171343847.db2.gz DPUSHQUVDGFAFU-UHFFFAOYSA-N 1 0 258.318 0.810 50 0 CCAARO [NH3+]C1CCN(S(=O)(=O)Cc2ccccc2)CC1 ZINC000022143095 171355659 /nfs/dbraw/zinc/35/56/59/171355659.db2.gz KBLPBARVTPBUNQ-UHFFFAOYSA-N 1 0 254.355 0.940 50 0 CCAARO CN(Cc1cccs1)C(=O)[C@H]([NH3+])CCS(C)(=O)=O ZINC000035717427 172371182 /nfs/dbraw/zinc/37/11/82/172371182.db2.gz CFDNJBWRUQAFLV-SNVBAGLBSA-N 1 0 290.410 0.469 50 0 CCAARO Cn1cc(CCC(=O)N2CCO[C@H]3CC[N@H+](C)C[C@H]32)cn1 ZINC000285658115 196357107 /nfs/dbraw/zinc/35/71/07/196357107.db2.gz GHYJHWLNQUOLNP-KGLIPLIRSA-N 1 0 292.383 0.284 50 0 CCAARO C[C@H](C(=O)N[C@@H]1CC[N@@H+]2CCCC[C@H]12)S(C)(=O)=O ZINC000040540978 174322581 /nfs/dbraw/zinc/32/25/81/174322581.db2.gz MKNCEXREFDWOFL-GMTAPVOTSA-N 1 0 274.386 0.163 50 0 CCAARO CS(=O)(=O)CCC(=O)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000662778018 414784977 /nfs/dbraw/zinc/78/49/77/414784977.db2.gz KUCIJZHJYPHCPD-GFCCVEGCSA-N 1 0 274.386 0.023 50 0 CCAARO CN(CCCNC(=O)[C@H]1C[NH2+]CCO1)c1ccccc1 ZINC000043707518 175100315 /nfs/dbraw/zinc/10/03/15/175100315.db2.gz AUNQYYMJCKVIBI-CQSZACIVSA-N 1 0 277.368 0.618 50 0 CCAARO Cc1ccccc1OCCN(C)C(=O)[C@H]1C[NH2+]CCO1 ZINC000043709936 175103189 /nfs/dbraw/zinc/10/31/89/175103189.db2.gz XTVFPCHINMZVMD-CQSZACIVSA-N 1 0 278.352 0.821 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@H](n2cc(COC)nn2)C[NH2+]1 ZINC000067678172 175783885 /nfs/dbraw/zinc/78/38/85/175783885.db2.gz XJOPUVFQFKOECZ-RYUDHWBXSA-N 1 0 281.360 0.196 50 0 CCAARO CC(C)OC[C@H](O)C[NH+]1CCN(Cc2cccnc2)CC1 ZINC000071283764 176109372 /nfs/dbraw/zinc/10/93/72/176109372.db2.gz HXVCSJUWJYCIIZ-MRXNPFEDSA-N 1 0 293.411 0.985 50 0 CCAARO CCc1nc(C)c([C@H]2C[N@H+](C)C[C@@H]2C(=O)NCCCO)[nH]1 ZINC000071524028 176194150 /nfs/dbraw/zinc/19/41/50/176194150.db2.gz OYAIAMPEFFLBAL-RYUDHWBXSA-N 1 0 294.399 0.424 50 0 CCAARO CCCCNC(=O)N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000071799378 176265515 /nfs/dbraw/zinc/26/55/15/176265515.db2.gz WENVXLFJIVHVQU-UHFFFAOYSA-N 1 0 296.415 0.736 50 0 CCAARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]CCCNS(C)(=O)=O)c1 ZINC000071882191 176288663 /nfs/dbraw/zinc/28/86/63/176288663.db2.gz ZUBKQTSSDCZYOG-VXGBXAGGSA-N 1 0 288.417 0.670 50 0 CCAARO COCC[N@@H+]1CC[C@H](NC(=O)c2ccccc2O)C1 ZINC000071886724 176290548 /nfs/dbraw/zinc/29/05/48/176290548.db2.gz ROUINTOIZGGSKA-NSHDSACASA-N 1 0 264.325 0.843 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCCN(C(=O)c2ccc[nH]2)C1 ZINC000072121678 176320223 /nfs/dbraw/zinc/32/02/23/176320223.db2.gz GFZGBVUQHSCWCS-ZDUSSCGKSA-N 1 0 251.330 0.543 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](NC(=O)CCn2cc(Cl)cn2)C1 ZINC000072163310 176330757 /nfs/dbraw/zinc/33/07/57/176330757.db2.gz LMBJGTQAGGBTBJ-NXEZZACHSA-N 1 0 256.737 0.923 50 0 CCAARO Cc1nc2sccn2c1C(=O)NC[C@]1(O)CC[NH2+]C1 ZINC000072165305 176330989 /nfs/dbraw/zinc/33/09/89/176330989.db2.gz HZLVYVCWMJVCRC-LBPRGKRZSA-N 1 0 280.353 0.158 50 0 CCAARO c1nc2c(c(NCc3[nH]nc4c3CCC4)n1)CC[NH2+]CC2 ZINC000072410092 176398328 /nfs/dbraw/zinc/39/83/28/176398328.db2.gz MYHRSRFHSLCQAP-UHFFFAOYSA-N 1 0 284.367 0.989 50 0 CCAARO CSc1nc(C)cc(N[C@@H]2CC[NH2+]C[C@H]2O)n1 ZINC000077505211 177276235 /nfs/dbraw/zinc/27/62/35/177276235.db2.gz JAHPACSJIYPCJE-RKDXNWHRSA-N 1 0 254.359 0.642 50 0 CCAARO CCc1nccn1CCC(=O)N1C[C@@H]2CC[N@H+](C)[C@@H]2C1 ZINC000077506137 177276765 /nfs/dbraw/zinc/27/67/65/177276765.db2.gz JZSRQZASDLDAHR-QWHCGFSZSA-N 1 0 276.384 0.998 50 0 CCAARO C[N@@H+]1CCC[C@@H](NC(=O)c2cccc(-n3cnnn3)c2)C1 ZINC000078394507 177336926 /nfs/dbraw/zinc/33/69/26/177336926.db2.gz MIYCHSNSJPSXPX-GFCCVEGCSA-N 1 0 286.339 0.486 50 0 CCAARO COCC[N@@H+]1CCN(Cc2cnn(C)c2)C[C@H]1C ZINC000078771175 177384852 /nfs/dbraw/zinc/38/48/52/177384852.db2.gz HRXZNJLSDRJSBY-GFCCVEGCSA-N 1 0 252.362 0.573 50 0 CCAARO CC[NH+]1CCN([C@H]2CCN(CC(=O)OC(C)C)C2)CC1 ZINC000084789317 544493200 /nfs/dbraw/zinc/49/32/00/544493200.db2.gz FUDVWGIRVCGNDT-AWEZNQCLSA-N 1 0 283.416 0.650 50 0 CCAARO CNS(=O)(=O)[C@H]1CCN(Cc2ccc(OC)cc2)C1 ZINC000092068380 544528941 /nfs/dbraw/zinc/52/89/41/544528941.db2.gz ABKUPIKTOADMGB-ZDUSSCGKSA-N 1 0 284.381 0.819 50 0 CCAARO Cc1cc(=O)cc(C(=O)NCC2([NH+](C)C)CCOCC2)o1 ZINC000222239066 544819776 /nfs/dbraw/zinc/81/97/76/544819776.db2.gz KIZBPLPHBQMXSQ-UHFFFAOYSA-N 1 0 294.351 0.789 50 0 CCAARO Nc1nc(NCCCCO)cc(C2CC([NH3+])C2)n1 ZINC000223382123 544824077 /nfs/dbraw/zinc/82/40/77/544824077.db2.gz KCUXIVOMKSXRQJ-UHFFFAOYSA-N 1 0 251.334 0.448 50 0 CCAARO COCCNC(=O)N1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@@H]2C1 ZINC000245316892 544904991 /nfs/dbraw/zinc/90/49/91/544904991.db2.gz LBQKLWSATKNSSZ-XQQFMLRXSA-N 1 0 267.373 0.759 50 0 CCAARO Cc1nccn1-c1ccc(NC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cn1 ZINC000037005302 260062348 /nfs/dbraw/zinc/06/23/48/260062348.db2.gz FHTLSFBHKNXLKP-NEPJUHHUSA-N 1 0 287.323 0.237 50 0 CCAARO C[C@@H](C[NH+](C)C)Nc1c2c(nc3ncnn31)CCC2 ZINC000022321997 274212537 /nfs/dbraw/zinc/21/25/37/274212537.db2.gz NTXXWPWGBJWMNN-VIFPVBQESA-N 1 0 260.345 0.975 50 0 CCAARO CC(C)(C)[C@H](O)C[NH+]1CCN(CCCCO)CC1 ZINC000095950593 277253743 /nfs/dbraw/zinc/25/37/43/277253743.db2.gz SHBMENSYKBYIHD-CYBMUJFWSA-N 1 0 258.406 0.784 50 0 CCAARO CC(C)(C[N@@H+]1CC[C@]2(C1)CCCNC2=O)N1CCOCC1 ZINC000091645830 277299516 /nfs/dbraw/zinc/29/95/16/277299516.db2.gz CNKCRDDOMYKPBK-INIZCTEOSA-N 1 0 295.427 0.699 50 0 CCAARO CC(C)NC(=O)NC(=O)[C@@H](C)[NH+]1CCC2(CC1)OCCO2 ZINC000026935270 277655938 /nfs/dbraw/zinc/65/59/38/277655938.db2.gz FKMWWZBEVLILBO-LLVKDONJSA-N 1 0 299.371 0.448 50 0 CCAARO CC[C@H](O)[C@@H]1CCCC[N@@H+]1C[C@@H](O)CN1CCCC1=O ZINC000195530863 281003355 /nfs/dbraw/zinc/00/33/55/281003355.db2.gz XWWGBUFRGDHLSK-RDBSUJKOSA-N 1 0 284.400 0.595 50 0 CCAARO C[N@@H+]1CCN(C(=O)[C@H]2CCCCC(=O)N2)CC1(C)C ZINC000408524113 290025023 /nfs/dbraw/zinc/02/50/23/290025023.db2.gz XYBDIRSIENOFLO-LLVKDONJSA-N 1 0 267.373 0.598 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CC(=O)NCC(F)(F)F)C[C@H]1C ZINC000240540902 290111150 /nfs/dbraw/zinc/11/11/50/290111150.db2.gz GQDBNXNPKKRQBF-ZJUUUORDSA-N 1 0 297.321 0.052 50 0 CCAARO [NH3+]C1(C(=O)N[C@@H]2CCOC[C@H]2OCC2CCC2)CC1 ZINC000220340621 295204002 /nfs/dbraw/zinc/20/40/02/295204002.db2.gz HQLITEBKLFIDHK-VXGBXAGGSA-N 1 0 268.357 0.568 50 0 CCAARO CC(=O)NC(C)(C)C[C@H](C)[NH2+]CCn1ccnn1 ZINC000534577390 328310511 /nfs/dbraw/zinc/31/05/11/328310511.db2.gz MJCTWIYOSFGFAZ-JTQLQIEISA-N 1 0 253.350 0.561 50 0 CCAARO O=C(CN1CCOCC1)NCC1(C[NH+]2CCCC2)CC1 ZINC000534584216 328311748 /nfs/dbraw/zinc/31/17/48/328311748.db2.gz DXYPJCHYKDYDTD-UHFFFAOYSA-N 1 0 281.400 0.311 50 0 CCAARO O=C(NCCN1CCCOC1=O)[C@H]1CCC[NH2+]CC1 ZINC000534582473 328312289 /nfs/dbraw/zinc/31/22/89/328312289.db2.gz XSMRCSTUDGVYDQ-NSHDSACASA-N 1 0 269.345 0.335 50 0 CCAARO Cc1nn2cc(CNC(=O)[C@@H]3C=CC[NH2+]3)nc2s1 ZINC000534582577 328312468 /nfs/dbraw/zinc/31/24/68/328312468.db2.gz GLZLXQSQTWPGJY-VIFPVBQESA-N 1 0 263.326 0.243 50 0 CCAARO Cc1ncn(C)c1C(=O)NCC[NH+]1CCC(CO)CC1 ZINC000534643605 328329626 /nfs/dbraw/zinc/32/96/26/328329626.db2.gz SRRXUDGIZVSSIA-UHFFFAOYSA-N 1 0 280.372 0.163 50 0 CCAARO COCC1(CNC(=O)CN2CC[C@H]([NH+](C)C)C2)CCCC1 ZINC000534640848 328336098 /nfs/dbraw/zinc/33/60/98/328336098.db2.gz XNKSCNSWBBTGKL-AWEZNQCLSA-N 1 0 297.443 0.945 50 0 CCAARO O=C(CCCN1CCCC1=O)N1C[C@H]2CC[C@@H](C1)[NH2+]C2 ZINC000534649928 328336293 /nfs/dbraw/zinc/33/62/93/328336293.db2.gz IGOUKVSWYGXMNH-STQMWFEESA-N 1 0 279.384 0.599 50 0 CCAARO Cc1nc(CNC(=O)[C@H]2C=CC[NH2+]2)nc2c1CCCC2 ZINC000534658141 328341120 /nfs/dbraw/zinc/34/11/20/328341120.db2.gz DNFLSUXQJHIEQW-CYBMUJFWSA-N 1 0 272.352 0.808 50 0 CCAARO Cc1ccc(C(N)=O)c(Sc2nnc(C[NH3+])n2C)n1 ZINC000534663354 328351258 /nfs/dbraw/zinc/35/12/58/328351258.db2.gz ZSLSPTMUDXDNNU-UHFFFAOYSA-N 1 0 278.341 0.227 50 0 CCAARO Cc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@H]2O)cc1F ZINC000534675319 328355978 /nfs/dbraw/zinc/35/59/78/328355978.db2.gz CNFRYVRATVAVMI-VXGBXAGGSA-N 1 0 288.344 0.135 50 0 CCAARO CC1(C)O[C@H]2O[C@H](C[NH3+])[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000015809921 326848528 /nfs/dbraw/zinc/84/85/28/326848528.db2.gz AVTBCTQHGBMWTA-SOYHJAILSA-N 1 0 259.302 0.342 50 0 CCAARO O[C@H](C[NH2+][C@H]1CCc2ncnn2C1)COCc1ccco1 ZINC000072253932 329524017 /nfs/dbraw/zinc/52/40/17/329524017.db2.gz VVSWKOSEYWSNSH-NWDGAFQWSA-N 1 0 292.339 0.353 50 0 CCAARO [NH3+][C@@H]1CCN(S(=O)(=O)c2cccc3ncccc32)C1 ZINC000158367904 527364390 /nfs/dbraw/zinc/36/43/90/527364390.db2.gz DGOFOADSQUDCGX-SNVBAGLBSA-N 1 0 277.349 0.957 50 0 CCAARO C[C@H](NC(=O)N1CCC([NH3+])CC1)c1cn2ncsc2n1 ZINC000670447604 545235566 /nfs/dbraw/zinc/23/55/66/545235566.db2.gz YEEBDHAFCUMXJS-QMMMGPOBSA-N 1 0 294.384 0.985 50 0 CCAARO CN(C)C(=O)[C@H]1CN(c2ncnc3[nH]ccc32)CCO1 ZINC000670430022 545234483 /nfs/dbraw/zinc/23/44/83/545234483.db2.gz YHKVYMUFOTYOQW-SNVBAGLBSA-N 1 0 275.312 0.251 50 0 CCAARO CNC(=O)[C@@H]1CC[N@H+](Cc2[nH]cc(C)c(=O)c2C)C1 ZINC000670451071 545235857 /nfs/dbraw/zinc/23/58/57/545235857.db2.gz SCRIPCXAIUTUFJ-LLVKDONJSA-N 1 0 263.341 0.560 50 0 CCAARO CCc1ncc(C[N@@H+]2CC[C@@H](CC(=O)NC)C2)cn1 ZINC000670453656 545236045 /nfs/dbraw/zinc/23/60/45/545236045.db2.gz QZTXDQOBQNPMCR-NSHDSACASA-N 1 0 262.357 0.997 50 0 CCAARO COc1cccc2ncn([C@@H]3CC[NH2+]C[C@H]3O)c(=O)c21 ZINC000670452966 545236086 /nfs/dbraw/zinc/23/60/86/545236086.db2.gz OZTBDHLEFZTTRV-GHMZBOCLSA-N 1 0 275.308 0.300 50 0 CCAARO O=c1c2ncccc2ncn1[C@H]1COC2(C1)CC[NH2+]CC2 ZINC000670452395 545236255 /nfs/dbraw/zinc/23/62/55/545236255.db2.gz PMSGGCFPYGJTMT-LLVKDONJSA-N 1 0 286.335 0.875 50 0 CCAARO O=C(Cc1ccncc1)NCCC[N@H+]1CCCC[C@@H]1CO ZINC000670464048 545236714 /nfs/dbraw/zinc/23/67/14/545236714.db2.gz HMTIPWLCXNOGHD-OAHLLOKOSA-N 1 0 291.395 0.977 50 0 CCAARO O=C(CCCn1cncn1)NCC[N@H+]1CCCC[C@H]1CO ZINC000670460359 545236716 /nfs/dbraw/zinc/23/67/16/545236716.db2.gz IMRUFLNUWVHHBK-ZDUSSCGKSA-N 1 0 295.387 0.021 50 0 CCAARO CN(CC(=O)N1CCOCC1)C[C@H]1CC[N@H+](C)C1(C)C ZINC000670468095 545236850 /nfs/dbraw/zinc/23/68/50/545236850.db2.gz BJTPHLZYYIASKJ-CYBMUJFWSA-N 1 0 283.416 0.507 50 0 CCAARO COCC[N@@H+]1CC[C@@H](C(=O)NCC2(COC)CCC2)C1 ZINC000670471112 545237332 /nfs/dbraw/zinc/23/73/32/545237332.db2.gz JLZQOINCPSZQNY-CYBMUJFWSA-N 1 0 284.400 0.888 50 0 CCAARO CC(C)c1nnc2n1CCN(C(=O)[C@@H]1CCC[NH2+]1)C2 ZINC000261671994 535015979 /nfs/dbraw/zinc/01/59/79/535015979.db2.gz JEOBRUAMOVFPHB-JTQLQIEISA-N 1 0 263.345 0.496 50 0 CCAARO CCOC(=O)[C@@H]1CC[C@H](C)[N@H+](CC(=O)NC(N)=O)[C@@H]1C ZINC000521396504 566977430 /nfs/dbraw/zinc/97/74/30/566977430.db2.gz KIJJJTWKWFQJFT-IVZWLZJFSA-N 1 0 285.344 0.233 50 0 CCAARO COC[C@H](C)CC(=O)Nc1ccn([C@H]2CC[NH2+]C2)n1 ZINC000547691412 581191019 /nfs/dbraw/zinc/19/10/19/581191019.db2.gz SSLJSZUNENDEAL-MNOVXSKESA-N 1 0 266.345 1.029 50 0 CCAARO CS(=O)(=O)Nc1ccc([C@@H]2CC[NH2+]C[C@H]2N)cc1 ZINC000757207408 581698390 /nfs/dbraw/zinc/69/83/90/581698390.db2.gz AUPCQPNREPPIRI-NWDGAFQWSA-N 1 0 269.370 0.462 50 0 CCAARO CCOC(=O)CN(C)C(=O)[C@@H]1C[N@H+](C)C[C@H]1C(F)(F)F ZINC000952992696 615186716 /nfs/dbraw/zinc/18/67/16/615186716.db2.gz BREVWRHETOKPNY-RKDXNWHRSA-N 1 0 296.289 0.748 50 0 CCAARO CCOCC[N@@H+]1CCC[C@@H](CNC(=O)c2ccnnc2)C1 ZINC000952977459 615252129 /nfs/dbraw/zinc/25/21/29/615252129.db2.gz NAOBSVGPCVNJKA-ZDUSSCGKSA-N 1 0 292.383 0.955 50 0 CCAARO CN(C)C(=O)[C@@H]1CN(C(=O)C[NH+]2CCCCCC2)CCO1 ZINC000952983002 616002872 /nfs/dbraw/zinc/00/28/72/616002872.db2.gz IALRIAFSERPOAD-ZDUSSCGKSA-N 1 0 297.399 0.178 50 0 CCAARO C[N@@H+]1CCCCC[C@@H]1C(=O)NC1CC[NH+](CC(=O)[O-])CC1 ZINC000952990271 616178157 /nfs/dbraw/zinc/17/81/57/616178157.db2.gz XUJFQAVZGJURQW-CYBMUJFWSA-N 1 0 297.399 0.526 50 0 CCAARO C[N@@H+]1CC[C@@](C)(CNC(=O)/C=C/c2cnc(N)nc2)C1 ZINC000952979114 616347012 /nfs/dbraw/zinc/34/70/12/616347012.db2.gz QWWWTIYNTYLSJN-XGACYXMMSA-N 1 0 275.356 0.530 50 0 CCAARO CN(Cc1cn(C2CC[NH2+]CC2)nn1)C[C@@H]1CCCO1 ZINC000023543488 623504982 /nfs/dbraw/zinc/50/49/82/623504982.db2.gz PYMJSJONEKIMFI-AWEZNQCLSA-N 1 0 279.388 0.813 50 0 CCAARO CC[C@H]1CN(S(=O)(=O)c2cn[nH]c2)CCN1C ZINC000104362925 625806382 /nfs/dbraw/zinc/80/63/82/625806382.db2.gz CTILMSIRBVEYTM-VIFPVBQESA-N 1 0 258.347 0.124 50 0 CCAARO C[C@@H]1CCCC[N@@H+]1C1CN(CCn2cc[nH]c2=O)C1 ZINC000244734732 630844339 /nfs/dbraw/zinc/84/43/39/630844339.db2.gz NKYBMAHITGKKAI-GFCCVEGCSA-N 1 0 264.373 0.735 50 0 CCAARO Cc1ccccc1CC(C)(C)NC(=O)[C@H]([NH3+])CO ZINC000888095967 631288205 /nfs/dbraw/zinc/28/82/05/631288205.db2.gz LLUCSOUXKKKHSH-GFCCVEGCSA-N 1 0 250.342 0.752 50 0 CCAARO O=C(c1cccnc1)N1C[C@H](CO)C2(C1)CC[NH2+]CC2 ZINC000169751512 637058034 /nfs/dbraw/zinc/05/80/34/637058034.db2.gz JWZPASLFYJRRRI-CYBMUJFWSA-N 1 0 275.352 0.516 50 0 CCAARO Cc1nc(N2CC[N@H+](CCO)C(C)(C)C2)cc(=O)[nH]1 ZINC000871101581 637446657 /nfs/dbraw/zinc/44/66/57/637446657.db2.gz SUSGYPMRLOVJIB-UHFFFAOYSA-N 1 0 266.345 0.384 50 0 CCAARO [NH3+]C[C@@H]1CC(C(=O)NCC[C@@H]2CCCCO2)=NO1 ZINC000852885174 644042301 /nfs/dbraw/zinc/04/23/01/644042301.db2.gz SHOPHYZIGDSYKN-UWVGGRQHSA-N 1 0 255.318 0.165 50 0 CCAARO C[N@@H+]1CCN(Cc2ccncc2F)C[C@@H]1CCO ZINC000020204544 651038377 /nfs/dbraw/zinc/03/83/77/651038377.db2.gz VTQGKEJNLAYQFW-LBPRGKRZSA-N 1 0 253.321 0.719 50 0 CCAARO O=C(C[NH+]1CCCCCC1)N1CCN2C(=O)OC[C@H]2C1 ZINC000952980972 649613677 /nfs/dbraw/zinc/61/36/77/649613677.db2.gz SFCGFNSNCGYEFV-GFCCVEGCSA-N 1 0 281.356 0.525 50 0 CCAARO C[C@@H](C[N@H+](C)CCO)NCc1cn2c(n1)SCC2 ZINC000952980149 649613773 /nfs/dbraw/zinc/61/37/73/649613773.db2.gz YFUIGDZWPRTRPA-JTQLQIEISA-N 1 0 270.402 0.391 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)N2C[C@@H]3CC=CC[C@@H]3C2)C1 ZINC000952982681 649615047 /nfs/dbraw/zinc/61/50/47/649615047.db2.gz BYNLBMMDWAOGPH-MJBXVCDLSA-N 1 0 291.395 0.608 50 0 CCAARO Cc1nc([C@@H]([NH3+])C2(O)CN(C(=O)OC(C)(C)C)C2)cn1C ZINC000958527816 649810444 /nfs/dbraw/zinc/81/04/44/649810444.db2.gz FGSNAEXXGAHDIP-LLVKDONJSA-N 1 0 296.371 0.710 50 0 CCAARO CC[N@@H+]1CCCC[C@H]1C(=O)NC[C@H](O)c1nccn1C ZINC000039500767 811428793 /nfs/dbraw/zinc/42/87/93/811428793.db2.gz OUUPUFBBIBINGK-RYUDHWBXSA-N 1 0 280.372 0.444 50 0 CCAARO CC(C)C[C@H]1C(=O)N(CC[NH+](C)C)CC(=O)N1C ZINC000821429167 821463500 /nfs/dbraw/zinc/46/35/00/821463500.db2.gz BKVRINWNLVJMJR-NSHDSACASA-N 1 0 255.362 0.263 50 0 CCAARO COCCN(C)CC(=O)NC[C@@]1(C)CC[N@H+](C)C1 ZINC000824405754 821631173 /nfs/dbraw/zinc/63/11/73/821631173.db2.gz UTKSACOVZGCEMP-CYBMUJFWSA-N 1 0 257.378 0.023 50 0 CCAARO C[C@@H](C[NH+]1CCOCC1)C(=O)NCc1csc(N)n1 ZINC000827627177 821685655 /nfs/dbraw/zinc/68/56/55/821685655.db2.gz MVPKMTKRCCHNHF-VIFPVBQESA-N 1 0 284.385 0.310 50 0 CCAARO Cc1ccc(NCCCNC(=O)[C@H]2C=CC[NH2+]2)nc1 ZINC000827690920 821687976 /nfs/dbraw/zinc/68/79/76/821687976.db2.gz MWLDCBYCSIXHIX-GFCCVEGCSA-N 1 0 260.341 0.836 50 0 CCAARO Cc1ccc(NCCCNC(=O)[C@@H]2C=CC[NH2+]2)nc1 ZINC000827690921 821688692 /nfs/dbraw/zinc/68/86/92/821688692.db2.gz MWLDCBYCSIXHIX-LBPRGKRZSA-N 1 0 260.341 0.836 50 0 CCAARO O=C(C1CCC1)N1CCC[N@H+](CCN2CCOCC2)CC1 ZINC000827714945 821689157 /nfs/dbraw/zinc/68/91/57/821689157.db2.gz DKHZSQDFWRVCCT-UHFFFAOYSA-N 1 0 295.427 0.653 50 0 CCAARO CC(C)[N@@H+]1CCCC[C@H]1CCNC(=O)CNC(N)=O ZINC000827838957 821700327 /nfs/dbraw/zinc/70/03/27/821700327.db2.gz UHKSRDJGGFPPGX-NSHDSACASA-N 1 0 270.377 0.424 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@H]1CO)c1ccc[nH]c1=O ZINC000828710990 821809727 /nfs/dbraw/zinc/80/97/27/821809727.db2.gz UVUSFPIFUBICNC-NSHDSACASA-N 1 0 279.340 0.364 50 0 CCAARO Cc1ncc(C(=O)NCC[N@@H+]2CCC[C@@H](CO)C2)cn1 ZINC000828711176 821814523 /nfs/dbraw/zinc/81/45/23/821814523.db2.gz NGVOZKAPIQCRFH-GFCCVEGCSA-N 1 0 278.356 0.219 50 0 CCAARO O=C(NCC1CC[NH+](CCCCO)CC1)c1ccon1 ZINC000828747957 821823530 /nfs/dbraw/zinc/82/35/30/821823530.db2.gz ORDXBDBVNHCPTQ-UHFFFAOYSA-N 1 0 281.356 0.889 50 0 CCAARO CN(C(=O)CCc1nc2cccnc2[nH]1)[C@@H]1CC[NH2+]C1 ZINC000585089128 839594024 /nfs/dbraw/zinc/59/40/24/839594024.db2.gz WXWNZLPZIORKNB-SNVBAGLBSA-N 1 0 273.340 0.711 50 0 CCAARO CC1(C)C[C@@H](O)CCN(C(=O)C2C[NH+]([C@@H]3CCOC3)C2)C1 ZINC000585131775 839618677 /nfs/dbraw/zinc/61/86/77/839618677.db2.gz FZPZPDKEEBNESV-KGLIPLIRSA-N 1 0 296.411 0.717 50 0 CCAARO CC[C@@H](O)C[NH+]1CCN(c2cccc(F)c2C(N)=O)CC1 ZINC000585138755 839619853 /nfs/dbraw/zinc/61/98/53/839619853.db2.gz SYFBROYFSQBDHT-LLVKDONJSA-N 1 0 295.358 0.818 50 0 CCAARO CN(C)c1nc(N)cc(N2CCC3(C2)CC[NH2+]CC3)n1 ZINC000067770255 853867643 /nfs/dbraw/zinc/86/76/43/853867643.db2.gz OCWMCOLTZIJGAL-UHFFFAOYSA-N 1 0 276.388 0.705 50 0 CCAARO CCN1CC[C@H]([NH2+]C[C@@H]2CCCS2(=O)=O)[C@H](C)C1 ZINC000090466406 349437855 /nfs/dbraw/zinc/43/78/55/349437855.db2.gz SYFKPUVDHOPKDG-AGIUHOORSA-N 1 0 274.430 0.884 50 0 CCAARO C[NH+](C)CCCn1ccnc1[C@H]1CCCN(C(=O)CO)C1 ZINC000095515278 185001464 /nfs/dbraw/zinc/00/14/64/185001464.db2.gz XCZMLKGOZLIIRP-ZDUSSCGKSA-N 1 0 294.399 0.533 50 0 CCAARO O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)N1CCSCC1 ZINC000426359634 230415600 /nfs/dbraw/zinc/41/56/00/230415600.db2.gz OIIDJLTWBKTFSS-GFCCVEGCSA-N 1 0 294.424 0.926 50 0 CCAARO CCn1nc(C)c(C(=O)N2CC[NH2+]CC2)c1Cl ZINC000082655348 178143209 /nfs/dbraw/zinc/14/32/09/178143209.db2.gz FNSLIDMSGHVOBC-UHFFFAOYSA-N 1 0 256.737 0.910 50 0 CCAARO CCN(C(=O)CC1([NH3+])CCC1)[C@H]1CCS(=O)(=O)C1 ZINC000094294464 349565774 /nfs/dbraw/zinc/56/57/74/349565774.db2.gz BQRUYPXHBKWIRW-JTQLQIEISA-N 1 0 274.386 0.294 50 0 CCAARO CC[C@H](C)[C@H]([NH3+])C(=O)NCc1cccc(-c2nn[nH]n2)c1 ZINC000095274419 349599479 /nfs/dbraw/zinc/59/94/79/349599479.db2.gz YDGTUYGXOOFWNP-CABZTGNLSA-N 1 0 288.355 0.856 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CCC(=O)NCCc1cc(=O)[nH]cn1 ZINC000095355770 349601538 /nfs/dbraw/zinc/60/15/38/349601538.db2.gz WYJVTETZTGFGRX-CYBMUJFWSA-N 1 0 292.383 0.693 50 0 CCAARO Cc1nc(N2CCC3(CC2)OCCC[C@H]3O)cc(N)[nH+]1 ZINC000095354543 349601757 /nfs/dbraw/zinc/60/17/57/349601757.db2.gz SVCJHWDJZUYJQN-LLVKDONJSA-N 1 0 278.356 0.878 50 0 CCAARO CN(C)c1nsc(N2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)n1 ZINC000095381958 349604844 /nfs/dbraw/zinc/60/48/44/349604844.db2.gz YKCVEZAJFNARGB-CABZTGNLSA-N 1 0 283.401 0.155 50 0 CCAARO CCc1nnc(N2CC[NH+](CCCOC)CC2)o1 ZINC000095368553 349604035 /nfs/dbraw/zinc/60/40/35/349604035.db2.gz DXMAFHCLUBMVMW-UHFFFAOYSA-N 1 0 254.334 0.791 50 0 CCAARO COCCS(=O)(=O)N[C@H](C)C[NH+]1C[C@@H](C)C[C@H](C)C1 ZINC000095414110 349609311 /nfs/dbraw/zinc/60/93/11/349609311.db2.gz YQHZOOOMAKKVJJ-RWMBFGLXSA-N 1 0 292.445 0.919 50 0 CCAARO COc1cccc(Cn2ncnc2C[C@H]2COCC[NH2+]2)c1 ZINC000095377014 349605259 /nfs/dbraw/zinc/60/52/59/349605259.db2.gz KRBUVJGVIUUFQZ-ZDUSSCGKSA-N 1 0 288.351 0.866 50 0 CCAARO COCc1nc(CNC(=O)[C@H]2CCCCC[N@@H+]2C)no1 ZINC000095378244 349605402 /nfs/dbraw/zinc/60/54/02/349605402.db2.gz RKMRIKBQDCOBHK-SNVBAGLBSA-N 1 0 282.344 0.707 50 0 CCAARO COCCNC(=O)N1CCC[C@@H]2C[N@H+](C)CC[C@@H]21 ZINC000095452819 349612063 /nfs/dbraw/zinc/61/20/63/349612063.db2.gz LSCDNVFQFQNEMG-NEPJUHHUSA-N 1 0 255.362 0.759 50 0 CCAARO Cc1cscc1C(=O)N1CCN(C)C[C@H]1C[NH3+] ZINC000095965266 349615919 /nfs/dbraw/zinc/61/59/19/349615919.db2.gz HRZNYZGFIQKGNX-SNVBAGLBSA-N 1 0 253.371 0.771 50 0 CCAARO CN(C)S(=O)(=O)CCCN1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000420354125 282153072 /nfs/dbraw/zinc/15/30/72/282153072.db2.gz BMIPIZSHKGINJI-ZDUSSCGKSA-N 1 0 289.445 0.343 50 0 CCAARO Cc1cc(S(=O)(=O)NCC[NH2+]C2CC2)c(C)o1 ZINC000097234936 349635372 /nfs/dbraw/zinc/63/53/72/349635372.db2.gz OWEAYBOFGNNHSY-UHFFFAOYSA-N 1 0 258.343 0.927 50 0 CCAARO CCN(C)S(=O)(=O)N[C@H](C[NH3+])C1CCCCC1 ZINC000097229384 349635626 /nfs/dbraw/zinc/63/56/26/349635626.db2.gz FVDRYRJRQXOGSL-LLVKDONJSA-N 1 0 263.407 0.680 50 0 CCAARO CC1(C)CC(NC(=O)c2cn[nH]n2)CC(C)(C)[NH2+]1 ZINC000097696337 349646461 /nfs/dbraw/zinc/64/64/61/349646461.db2.gz SEUAKFXOZUCDAZ-UHFFFAOYSA-N 1 0 251.334 0.844 50 0 CCAARO CNC(=O)[C@@H]1C[N@H+](Cc2ccncc2)C[C@H]1COC ZINC000253410407 352534158 /nfs/dbraw/zinc/53/41/58/352534158.db2.gz NHFHRFODRNKREF-QWHCGFSZSA-N 1 0 263.341 0.522 50 0 CCAARO CCc1nnc2ccc(N3CCO[C@@H](C[NH+](C)C)C3)nn21 ZINC000109321059 349754369 /nfs/dbraw/zinc/75/43/69/349754369.db2.gz SWMQPQHUVPQXGX-NSHDSACASA-N 1 0 290.371 0.454 50 0 CCAARO CCOC(=O)[C@@]12CNC(=O)[C@H]1C[N@H+](Cc1ccccc1)C2 ZINC000601014159 362128963 /nfs/dbraw/zinc/12/89/63/362128963.db2.gz AEIQIDJIDDKKDS-CZUORRHYSA-N 1 0 288.347 0.798 50 0 CCAARO Nc1cc[nH+]cc1C(=O)N1CCN(CC2CC2)CC1 ZINC000127599586 187319471 /nfs/dbraw/zinc/31/94/71/187319471.db2.gz MQUVDYDHCJXYLG-UHFFFAOYSA-N 1 0 260.341 0.832 50 0 CCAARO C[C@H](NC(=O)NC1CCC(C[NH+](C)C)CC1)C(=O)N(C)C ZINC000178636927 299144957 /nfs/dbraw/zinc/14/49/57/299144957.db2.gz UXRRGJANAQZPFY-HIFPTAJRSA-N 1 0 298.431 0.883 50 0 CCAARO CC(C)[C@H](C)NC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000003605670 347985353 /nfs/dbraw/zinc/98/53/53/347985353.db2.gz NCUGMSAFJYTQAU-ZETCQYMHSA-N 1 0 269.374 0.894 50 0 CCAARO C[NH+](C)CCCNC(=O)[C@@H]1CCCN(c2ncccn2)C1 ZINC000009420627 348013741 /nfs/dbraw/zinc/01/37/41/348013741.db2.gz RMTUARKFQAPKDE-CYBMUJFWSA-N 1 0 291.399 0.761 50 0 CCAARO C[C@H](O)C[NH2+]Cc1cccc(S(=O)(=O)N(C)C)c1 ZINC000003339064 347980725 /nfs/dbraw/zinc/98/07/25/347980725.db2.gz MXIYAYFNNYFXKC-JTQLQIEISA-N 1 0 272.370 0.407 50 0 CCAARO O=c1nncc(N2CC[NH+](Cc3ccccc3)CC2)[nH]1 ZINC000019795419 348070088 /nfs/dbraw/zinc/07/00/88/348070088.db2.gz SZMJRSBEBSVPSY-UHFFFAOYSA-N 1 0 271.324 0.487 50 0 CCAARO O=c1c2ccc(F)cc2ncn1CCN1CC[NH2+]CC1 ZINC000032558261 348135174 /nfs/dbraw/zinc/13/51/74/348135174.db2.gz CISMZJXYVMTEEP-UHFFFAOYSA-N 1 0 276.315 0.441 50 0 CCAARO COc1cccc(OC[C@@H](O)C[NH2+][C@H](C)CCO)c1 ZINC000032587007 348135372 /nfs/dbraw/zinc/13/53/72/348135372.db2.gz KFEGBVPAFCKJRS-NEPJUHHUSA-N 1 0 269.341 0.795 50 0 CCAARO O=C(Nc1ccccc1-n1ccnn1)[C@H]1CCC[NH2+]1 ZINC000037008848 348178479 /nfs/dbraw/zinc/17/84/79/348178479.db2.gz LVVKVCXQZKZFEQ-LLVKDONJSA-N 1 0 257.297 0.958 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)NC[C@@H]1COc2ccccc2O1 ZINC000040810246 348242822 /nfs/dbraw/zinc/24/28/22/348242822.db2.gz RUBNVWRQOLAUHX-MFKMUULPSA-N 1 0 264.325 0.926 50 0 CCAARO COc1ccccc1CC(=O)N1CCO[C@H](C[NH3+])C1 ZINC000041161917 348249499 /nfs/dbraw/zinc/24/94/99/348249499.db2.gz JIAHKHILBPHDEP-GFCCVEGCSA-N 1 0 264.325 0.424 50 0 CCAARO COc1ccc(S(=O)(=O)NC[C@H]2CCC[NH2+]2)cc1F ZINC000053254538 348523603 /nfs/dbraw/zinc/52/36/03/348523603.db2.gz IFMLMRLCWKIUBE-SECBINFHSA-N 1 0 288.344 0.865 50 0 CCAARO Cn1c(=O)cc(C[N@H+](C)Cc2cccs2)n(C)c1=O ZINC000056635871 348593161 /nfs/dbraw/zinc/59/31/61/348593161.db2.gz APPKYSROWGQXKY-UHFFFAOYSA-N 1 0 279.365 0.778 50 0 CCAARO O=C(N[C@@H]1CC[N@@H+](C2CC2)C1)c1ccnc(-n2cncn2)c1 ZINC000057554676 348611571 /nfs/dbraw/zinc/61/15/71/348611571.db2.gz XLJSITDXNNZDHG-GFCCVEGCSA-N 1 0 298.350 0.629 50 0 CCAARO C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CC[NH2+]C[C@@H]2C)C1 ZINC000054371571 348554227 /nfs/dbraw/zinc/55/42/27/348554227.db2.gz FMGZGNDUDRZCCT-TUAOUCFPSA-N 1 0 275.418 0.503 50 0 CCAARO Cc1ccc(C[N@H+](CCCO)C[C@H](O)CO)s1 ZINC000055182486 348571631 /nfs/dbraw/zinc/57/16/31/348571631.db2.gz JMPLNHUEAAIOIR-NSHDSACASA-N 1 0 259.371 0.594 50 0 CCAARO CCC(=O)c1ccc(OCC(=O)N[C@@H]2C[NH2+]C[C@H]2O)cc1 ZINC000055167185 348571662 /nfs/dbraw/zinc/57/16/62/348571662.db2.gz IFYXDGVMESFEHC-TZMCWYRMSA-N 1 0 292.335 0.107 50 0 CCAARO O=C([C@H]1COCCO1)N1CCC[C@H]1C1CC[NH2+]CC1 ZINC000055298513 348575368 /nfs/dbraw/zinc/57/53/68/348575368.db2.gz YCOIFKMRQVEGBO-QWHCGFSZSA-N 1 0 268.357 0.392 50 0 CCAARO CC(C)CC[NH+]1CCN(C(=O)[C@@H]2CCC(=O)N2)CC1 ZINC000061854874 348660893 /nfs/dbraw/zinc/66/08/93/348660893.db2.gz TUDCRBWIZJAXIV-LBPRGKRZSA-N 1 0 267.373 0.455 50 0 CCAARO COc1ccc(CCC[N@H+](C)CC(=O)NC(N)=O)cc1 ZINC000065609154 348724073 /nfs/dbraw/zinc/72/40/73/348724073.db2.gz AMQDUFBHPAKAKI-UHFFFAOYSA-N 1 0 279.340 0.755 50 0 CCAARO COCCN1CCC[C@](O)(C[NH2+]Cc2ccsc2)C1=O ZINC000067692536 348781769 /nfs/dbraw/zinc/78/17/69/348781769.db2.gz CCPFZPBFXWHOSH-AWEZNQCLSA-N 1 0 298.408 0.838 50 0 CCAARO C[N@H+]1[C@@H]2CC[C@H]1CCN(S(=O)(=O)c1cccnc1)C2 ZINC000067786054 348784751 /nfs/dbraw/zinc/78/47/51/348784751.db2.gz DISLKPIWNXFPFL-NWDGAFQWSA-N 1 0 281.381 0.939 50 0 CCAARO CC(C)C[N@@H+]1CCC[C@H](CNC(=O)Cn2cnnn2)C1 ZINC000067774137 348785303 /nfs/dbraw/zinc/78/53/03/348785303.db2.gz KSXWXFMMAWJVTR-GFCCVEGCSA-N 1 0 280.376 0.157 50 0 CCAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1cncc(C)c1 ZINC000067849864 348787231 /nfs/dbraw/zinc/78/72/31/348787231.db2.gz FMURZQAZRBZNNM-RYUDHWBXSA-N 1 0 276.340 0.068 50 0 CCAARO [NH3+][C@H]1CN[C@H](C(=O)NCCCCc2ccccc2)C1 ZINC000067895498 348789160 /nfs/dbraw/zinc/78/91/60/348789160.db2.gz JLSYWRRNZBHMCL-KGLIPLIRSA-N 1 0 261.369 0.815 50 0 CCAARO CCNC(=O)CC[N@@H+]1CCCC[C@H]1C(=O)N1CCOCC1 ZINC000066892484 348759230 /nfs/dbraw/zinc/75/92/30/348759230.db2.gz DPTRCQRVQUZWLA-ZDUSSCGKSA-N 1 0 297.399 0.226 50 0 CCAARO CC[NH+](CC)CCn1nnc(-c2ccc(C(N)=O)cc2)n1 ZINC000069173320 348835928 /nfs/dbraw/zinc/83/59/28/348835928.db2.gz DDHGWSSWYCCEFB-UHFFFAOYSA-N 1 0 288.355 0.781 50 0 CCAARO Cc1nn(CCO)c(C)c1C[NH2+][C@@H](C)Cn1cccn1 ZINC000069372028 348842719 /nfs/dbraw/zinc/84/27/19/348842719.db2.gz PFOCZACVISZJPO-NSHDSACASA-N 1 0 277.372 0.867 50 0 CCAARO COCC[N@@H+]1CCC[C@@H]1CNC(=O)c1cc(C)no1 ZINC000069516018 348849842 /nfs/dbraw/zinc/84/98/42/348849842.db2.gz CELKASGCWHZQEC-LLVKDONJSA-N 1 0 267.329 0.824 50 0 CCAARO CCC(=O)N1CCC[C@H]1[C@H]1CCC[N@@H+]1CC(N)=O ZINC000069601129 348854749 /nfs/dbraw/zinc/85/47/49/348854749.db2.gz ZYVHKTLLVRFTBF-MNOVXSKESA-N 1 0 253.346 0.337 50 0 CCAARO C[C@H](O)C[NH+]1CCN(Cc2ncc(Cl)n2C)CC1 ZINC000069652175 348856533 /nfs/dbraw/zinc/85/65/33/348856533.db2.gz NDHXUNUQRQAVKE-JTQLQIEISA-N 1 0 272.780 0.572 50 0 CCAARO CNC(=O)NC(=O)CC[N@@H+]1CCC[C@@H]1c1ccc[nH]1 ZINC000069739058 348859786 /nfs/dbraw/zinc/85/97/86/348859786.db2.gz PKFCBOVYYCIRIP-LLVKDONJSA-N 1 0 264.329 0.997 50 0 CCAARO COC[C@H](C)C(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069772144 348860296 /nfs/dbraw/zinc/86/02/96/348860296.db2.gz ASMLEMUXLWOAQH-QWHCGFSZSA-N 1 0 286.416 0.820 50 0 CCAARO OCC[NH+]1CCN(c2ccc3nccnc3n2)CC1 ZINC000069772876 348860407 /nfs/dbraw/zinc/86/04/07/348860407.db2.gz YEVQSTLTAQJDNW-UHFFFAOYSA-N 1 0 259.313 0.139 50 0 CCAARO COCCN1CC[N@H+](CC2CCN(C(C)=O)CC2)C[C@H]1C ZINC000069770034 348860918 /nfs/dbraw/zinc/86/09/18/348860918.db2.gz ABLOHOGCRMRNGJ-CQSZACIVSA-N 1 0 297.443 0.897 50 0 CCAARO CC[C@@H]1CN(C(=O)C[NH2+][C@@H](C)Cn2cc(C)cn2)CCO1 ZINC000069819948 348862612 /nfs/dbraw/zinc/86/26/12/348862612.db2.gz MRUWDMGOHHDDNN-UONOGXRCSA-N 1 0 294.399 0.807 50 0 CCAARO O=C(NC[C@@H]1CCCO1)N[C@H]1CC[N@H+](CC2CC2)C1 ZINC000072273319 348918225 /nfs/dbraw/zinc/91/82/25/348918225.db2.gz XBGBHORHVBWANZ-STQMWFEESA-N 1 0 267.373 0.949 50 0 CCAARO O=C(C[NH2+][C@H]1CCc2ncnn2C1)N1CCc2ccccc21 ZINC000075603363 349040885 /nfs/dbraw/zinc/04/08/85/349040885.db2.gz NWCAGIIAPFRDJX-ZDUSSCGKSA-N 1 0 297.362 0.772 50 0 CCAARO CCCOCC(=O)N1CC[NH+]([C@H]2CCC[C@H]2O)CC1 ZINC000078788487 349153277 /nfs/dbraw/zinc/15/32/77/349153277.db2.gz HYTKJNAHEGBYSE-QWHCGFSZSA-N 1 0 270.373 0.471 50 0 CCAARO CCOCC[N@@H+]1C[C@H](C)[C@H](N2CCN(C(C)=O)CC2)C1 ZINC000078895956 349158730 /nfs/dbraw/zinc/15/87/30/349158730.db2.gz IRXACTSQYVDPOE-DZGCQCFKSA-N 1 0 283.416 0.507 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@H]2C[N@H+](C)C[C@H]2C)cc1 ZINC000078899007 349159076 /nfs/dbraw/zinc/15/90/76/349159076.db2.gz HIYKZRVWISFJLU-MFKMUULPSA-N 1 0 284.381 0.924 50 0 CCAARO Cc1nnc(C[N@@H+]2CC[C@]3(C2)CCCN(C)C3=O)n1C ZINC000091452598 180159606 /nfs/dbraw/zinc/15/96/06/180159606.db2.gz YRLFVRABGWYLFC-AWEZNQCLSA-N 1 0 277.372 0.568 50 0 CCAARO Cc1n[nH]c(C)c1C[N@@H+]1C[C@H](NC(=O)CO)[C@@H](C(C)C)C1 ZINC000091625635 180209533 /nfs/dbraw/zinc/20/95/33/180209533.db2.gz QFESVPLDZWLMLT-OCCSQVGLSA-N 1 0 294.399 0.591 50 0 CCAARO [NH3+][C@H]1CN(C(=O)Cn2ccccc2=O)C[C@@H]1c1ccccc1 ZINC000091706489 180230482 /nfs/dbraw/zinc/23/04/82/180230482.db2.gz LTMXVZITSOLNOE-CABCVRRESA-N 1 0 297.358 0.802 50 0 CCAARO CC(=O)N1CCC([NH+]2CCC3(CC2)[C@H](O)C[C@@H]3O)CC1 ZINC000091965630 180294277 /nfs/dbraw/zinc/29/42/77/180294277.db2.gz SNNVNYAHHRGHHQ-OKILXGFUSA-N 1 0 282.384 0.205 50 0 CCAARO C[C@H]([NH2+]CCN1C(=O)CNC1=O)c1ccccc1N(C)C ZINC000134094940 350354197 /nfs/dbraw/zinc/35/41/97/350354197.db2.gz GTPQHPWQNOIFEZ-NSHDSACASA-N 1 0 290.367 0.955 50 0 CCAARO COCCN1C[C@H]2CC[C@@H]1C[N@H+](CCCn1cnnn1)C2 ZINC000092038406 180310406 /nfs/dbraw/zinc/31/04/06/180310406.db2.gz WFMQYDOAJBJXRA-UONOGXRCSA-N 1 0 294.403 0.106 50 0 CCAARO COC[C@@H]([NH2+]CC(=O)N1C[C@@H](C)O[C@@H](C)C1)C1CC1 ZINC000108493489 186219592 /nfs/dbraw/zinc/21/95/92/186219592.db2.gz VVRNLCDGEQVBQL-NTZNESFSSA-N 1 0 270.373 0.637 50 0 CCAARO Cc1cccnc1C(=O)N1C[C@H](CO)C2(C1)CC[NH2+]CC2 ZINC000169789911 350840536 /nfs/dbraw/zinc/84/05/36/350840536.db2.gz UFAUKAKKIWFPGI-CYBMUJFWSA-N 1 0 289.379 0.824 50 0 CCAARO CC(C)(O)CNC(=O)[C@@H]1COCCN1CC1CCC1 ZINC000170083341 350841759 /nfs/dbraw/zinc/84/17/59/350841759.db2.gz LVGWKSGJCOSGAX-LBPRGKRZSA-N 1 0 270.373 0.374 50 0 CCAARO CC(=O)NCCNC(=O)[C@H](C[NH+](C)C)c1ccccc1 ZINC000170614529 350848294 /nfs/dbraw/zinc/84/82/94/350848294.db2.gz MRDIRDMNRRURIT-CQSZACIVSA-N 1 0 277.368 0.584 50 0 CCAARO CC(C)C[C@H](C[NH3+])C(=O)N[C@@H](C)CCn1cncn1 ZINC000170677853 350852746 /nfs/dbraw/zinc/85/27/46/350852746.db2.gz HTEUNANKGWSPFT-NWDGAFQWSA-N 1 0 267.377 0.794 50 0 CCAARO Cc1cncc(C[N@@H+]2CCC[C@@H](CNS(N)(=O)=O)C2)c1 ZINC000189882518 351705625 /nfs/dbraw/zinc/70/56/25/351705625.db2.gz HGMCYUUOMXUOEL-LBPRGKRZSA-N 1 0 298.412 0.395 50 0 CCAARO CCN1CN(C(=O)NCC2(C[NH+](C)C)CCCC2)CC1=O ZINC000192738980 351795660 /nfs/dbraw/zinc/79/56/60/351795660.db2.gz RTAMRGDOLQOZNN-UHFFFAOYSA-N 1 0 296.415 0.940 50 0 CCAARO Nc1ncc(Cl)cc1S(=O)(=O)N[C@H]1CCC[NH2+]C1 ZINC000193350854 351823961 /nfs/dbraw/zinc/82/39/61/351823961.db2.gz HBFDLXVUKJFDJR-QMMMGPOBSA-N 1 0 290.776 0.348 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)N1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000122021702 187010264 /nfs/dbraw/zinc/01/02/64/187010264.db2.gz LBCOABMICYISHO-SRVKXCTJSA-N 1 0 288.413 0.473 50 0 CCAARO [NH3+]CCCn1nnn(-c2ccccc2Cl)c1=O ZINC000217338950 351947056 /nfs/dbraw/zinc/94/70/56/351947056.db2.gz VZXDTAZNVBPHGE-UHFFFAOYSA-N 1 0 253.693 0.431 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1ccc2c(c1)ncn2C ZINC000195553957 351918624 /nfs/dbraw/zinc/91/86/24/351918624.db2.gz RSMNNKFYQVRELG-YPMHNXCESA-N 1 0 274.324 0.290 50 0 CCAARO O=C([C@H]1CCCN1C[C@@H](O)C(F)(F)F)N1CCOCC1 ZINC000195564285 351919370 /nfs/dbraw/zinc/91/93/70/351919370.db2.gz WEJWTJNJOPJVIF-NXEZZACHSA-N 1 0 296.289 0.233 50 0 CCAARO CO[C@@H]1CC[N@H+](Cc2cccc(OCC(N)=O)c2)C1 ZINC000216429297 351942179 /nfs/dbraw/zinc/94/21/79/351942179.db2.gz NNWSDNUGHFQBSN-CYBMUJFWSA-N 1 0 264.325 0.771 50 0 CCAARO CN(CCS(C)(=O)=O)C(=O)[C@@H]1CCCCCC[C@H]1[NH3+] ZINC000225487489 352007498 /nfs/dbraw/zinc/00/74/98/352007498.db2.gz HNADMRSETSDLAB-VXGBXAGGSA-N 1 0 290.429 0.787 50 0 CCAARO COC(=O)c1cc(CN2CCC[C@H]2C(N)=O)cn1C ZINC000225637879 352010002 /nfs/dbraw/zinc/01/00/02/352010002.db2.gz DTOFLGLZHMHRGP-JTQLQIEISA-N 1 0 265.313 0.261 50 0 CCAARO C/C=C/CC(=O)N[C@@H]1CCOC[C@H]1OCC[NH+](C)C ZINC000218969186 351962984 /nfs/dbraw/zinc/96/29/84/351962984.db2.gz DXNSAGMFGHWUHV-IJWDBEHRSA-N 1 0 270.373 0.805 50 0 CCAARO CN(Cc1cnccn1)c1cc(C2CC(O)C2)[nH+]c(N)n1 ZINC000220079306 351970757 /nfs/dbraw/zinc/97/07/57/351970757.db2.gz HGGLISFPBUSENW-UHFFFAOYSA-N 1 0 286.339 0.724 50 0 CCAARO CN1CCC([NH+]2CCC(NC(=O)c3cnc[nH]3)CC2)CC1 ZINC000221377039 351978025 /nfs/dbraw/zinc/97/80/25/351978025.db2.gz MHOGGPLFBWNRQF-UHFFFAOYSA-N 1 0 291.399 0.698 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCO[C@H](c2ccccc2)C1 ZINC000226934081 352035785 /nfs/dbraw/zinc/03/57/85/352035785.db2.gz AYLINWTZZUBALS-RDBSUJKOSA-N 1 0 276.336 0.309 50 0 CCAARO CC[N@H+]1C[C@H](NS(=O)(=O)N(C)[C@@H](C)C2CC2)[C@@H](C)C1 ZINC000229310629 352089792 /nfs/dbraw/zinc/08/97/92/352089792.db2.gz TYWBKDYJKFBBMN-GVXVVHGQSA-N 1 0 289.445 0.891 50 0 CCAARO O[C@@H](CN1CCOCC1)C[N@H+](C[C@@H]1CCOC1)C1CC1 ZINC000229360967 352090719 /nfs/dbraw/zinc/09/07/19/352090719.db2.gz SIIXGHOTWIAJRS-ZFWWWQNUSA-N 1 0 284.400 0.180 50 0 CCAARO COCCN1CCC[C@@H]1C[NH2+]Cc1cncn1C ZINC000237089175 352242178 /nfs/dbraw/zinc/24/21/78/352242178.db2.gz MKONZMJPGUTWOS-GFCCVEGCSA-N 1 0 252.362 0.621 50 0 CCAARO C[C@H](C(=O)[O-])[NH+]1CCN(CC[NH+]2[C@@H](C)CC[C@@H]2C)CC1 ZINC000237609368 352275008 /nfs/dbraw/zinc/27/50/08/352275008.db2.gz HFEOPDDZJAJPQW-MELADBBJSA-N 1 0 283.416 0.950 50 0 CCAARO COC[C@H](O)C[N@@H+]1CCN(c2cccc(C)n2)C[C@H]1C ZINC000245339152 352317228 /nfs/dbraw/zinc/31/72/28/352317228.db2.gz QWLXABIVUXSADI-ZIAGYGMSSA-N 1 0 279.384 0.908 50 0 CCAARO Nc1ncc(Cl)cc1S(=O)(=O)N[C@@H]1CCC[NH2+]C1 ZINC000238056930 352295826 /nfs/dbraw/zinc/29/58/26/352295826.db2.gz HBFDLXVUKJFDJR-MRVPVSSYSA-N 1 0 290.776 0.348 50 0 CCAARO Nc1nc(NC[C@@H]2CCCO2)cc([C@H]2C[C@@H]([NH3+])C2)n1 ZINC000243956739 352308631 /nfs/dbraw/zinc/30/86/31/352308631.db2.gz CCZSJNRMFLYKPK-AEJSXWLSSA-N 1 0 263.345 0.854 50 0 CCAARO CC[N@H+](CCC(=O)Nc1nccs1)[C@H]1COC[C@@H]1O ZINC000244787848 352312726 /nfs/dbraw/zinc/31/27/26/352312726.db2.gz QESHGVAKIGDZTP-UWVGGRQHSA-N 1 0 285.369 0.553 50 0 CCAARO C[N@@H+]1CC[C@@H]2[C@H](CCCN2C(=O)N[C@H]2CCOC2)C1 ZINC000246042067 352345930 /nfs/dbraw/zinc/34/59/30/352345930.db2.gz XFRRJZDQAIFTJH-FRRDWIJNSA-N 1 0 267.373 0.901 50 0 CCAARO C[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)c1nccnc1N ZINC000248087544 352431060 /nfs/dbraw/zinc/43/10/60/352431060.db2.gz BPDZCVYHKYEVAC-WDEREUQCSA-N 1 0 275.356 0.758 50 0 CCAARO CC/C=C\CCC[N@@H+]1CCN2CCNC(=O)[C@H]2C1 ZINC000248241894 352434106 /nfs/dbraw/zinc/43/41/06/352434106.db2.gz FHCXGYVUGNOYOV-DHCBQETCSA-N 1 0 251.374 0.849 50 0 CCAARO CNC(=O)c1cncc(/C=C\C(=O)N2CCC[C@@H]([NH3+])C2)c1 ZINC000255499092 352543629 /nfs/dbraw/zinc/54/36/29/352543629.db2.gz JARGHCLLTUXBOX-DSYXLKISSA-N 1 0 288.351 0.404 50 0 CCAARO Cc1nc(CNC(=O)CN2CC[C@@H]([NH+](C)C)C2)cs1 ZINC000252508676 352518141 /nfs/dbraw/zinc/51/81/41/352518141.db2.gz XQRWZGLUFVWDCE-GFCCVEGCSA-N 1 0 282.413 0.704 50 0 CCAARO Cc1c[nH+]c(C2CC2)n1CCNC(=O)CN1CCOCC1 ZINC000257191093 352551129 /nfs/dbraw/zinc/55/11/29/352551129.db2.gz OXIBHZAXYSUMNF-UHFFFAOYSA-N 1 0 292.383 0.517 50 0 CCAARO Cc1ccc(O)c(C[NH2+][C@H]2COC[C@H]2n2ccnn2)n1 ZINC000299744969 354043577 /nfs/dbraw/zinc/04/35/77/354043577.db2.gz QIAYYSRGPPSSMH-NWDGAFQWSA-N 1 0 275.312 0.417 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)N[C@@H]1CC(=O)N([C@H]2C[C@H]2C)C1 ZINC000299747999 354044342 /nfs/dbraw/zinc/04/43/42/354044342.db2.gz FSWOVPFNAKOOHD-ZNSHCXBVSA-N 1 0 285.413 0.192 50 0 CCAARO O=C(NC[C@H](O)c1ccccc1Cl)[C@H]1C[C@H](O)C[NH2+]1 ZINC000299747976 354044533 /nfs/dbraw/zinc/04/45/33/354044533.db2.gz FQXKUAKRMBIXFE-AXTRIDKLSA-N 1 0 284.743 0.212 50 0 CCAARO O=C(NCc1cc(F)cc(F)c1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299748724 354045563 /nfs/dbraw/zinc/04/55/63/354045563.db2.gz HYUUEBYIACHXGO-MNOVXSKESA-N 1 0 256.252 0.304 50 0 CCAARO C[NH+](C)CCN1C(=O)CC[C@H]1CCNC(=O)c1ccn[nH]1 ZINC000299777341 354050481 /nfs/dbraw/zinc/05/04/81/354050481.db2.gz PUKFZWUBSHCXLJ-NSHDSACASA-N 1 0 293.371 0.082 50 0 CCAARO c1nn2c(c1C[NH2+]CCN1CCOCC1)CCCC2 ZINC000299803765 354055423 /nfs/dbraw/zinc/05/54/23/354055423.db2.gz BZFYLFUYJDBJKC-UHFFFAOYSA-N 1 0 264.373 0.641 50 0 CCAARO COC(=O)[C@@]12C[NH2+]C[C@H]1CN(C(=O)OC(C)(C)C)C2 ZINC000309835336 354187134 /nfs/dbraw/zinc/18/71/34/354187134.db2.gz IJSXTUMCGDQTGI-TVQRCGJNSA-N 1 0 270.329 0.616 50 0 CCAARO O=C(NCCC1(O)CCOCC1)N1CC[NH+]2CCC1CC2 ZINC000376507948 357472745 /nfs/dbraw/zinc/47/27/45/357472745.db2.gz QWXMWHORDSVZQV-UHFFFAOYSA-N 1 0 297.399 0.408 50 0 CCAARO CC[C@](C)([NH2+][C@@H]1CCCN(CC(F)(F)F)C1=O)C(N)=O ZINC000390835673 357744851 /nfs/dbraw/zinc/74/48/51/357744851.db2.gz USWUSCLNLGTJAN-KCJUWKMLSA-N 1 0 295.305 0.783 50 0 CCAARO Cc1n[nH]nc1C(=O)N(C)C[C@H]1CC[N@H+](C)C1(C)C ZINC000584889771 359229517 /nfs/dbraw/zinc/22/95/17/359229517.db2.gz UETQIQYJJFLLJY-SNVBAGLBSA-N 1 0 265.361 0.915 50 0 CCAARO Cc1c[nH]c([C@@H](C)NC(=O)CN(C)C2CC[NH2+]CC2)n1 ZINC000584891026 359230644 /nfs/dbraw/zinc/23/06/44/359230644.db2.gz QASKQKZEDUYPJB-LLVKDONJSA-N 1 0 279.388 0.579 50 0 CCAARO COC(C)(C)C(=O)N1CCN([C@H]2C[NH+]3CCC2CC3)CC1 ZINC000584892533 359232978 /nfs/dbraw/zinc/23/29/78/359232978.db2.gz ODBMELWBAMLRII-AWEZNQCLSA-N 1 0 295.427 0.650 50 0 CCAARO CCC1CC[NH+](CCNC(=O)C2(CO)CC2)CC1 ZINC000584894362 359234496 /nfs/dbraw/zinc/23/44/96/359234496.db2.gz LITDOPWSMPKUSX-UHFFFAOYSA-N 1 0 254.374 0.997 50 0 CCAARO COCCN(C)CC(=O)N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000584898183 359237731 /nfs/dbraw/zinc/23/77/31/359237731.db2.gz HYNFCPAGCNOCSI-HNNXBMFYSA-N 1 0 297.443 0.899 50 0 CCAARO CN(C)C(=O)NCC(=O)N[C@@H]1CC[N@@H+](C(C)(C)C)C1 ZINC000584899705 359240742 /nfs/dbraw/zinc/24/07/42/359240742.db2.gz VYPFPVPNUWIGBV-SNVBAGLBSA-N 1 0 270.377 0.247 50 0 CCAARO CC(C)(C)OC(=O)NCc1cn(C2C[NH2+]C2)nn1 ZINC000585139242 359251807 /nfs/dbraw/zinc/25/18/07/359251807.db2.gz LKBSJKRIESQPJP-UHFFFAOYSA-N 1 0 253.306 0.447 50 0 CCAARO COc1ccccc1[C@H](O)CNC(=O)[C@@H]1CCC[NH2+]C1 ZINC000178029745 189086834 /nfs/dbraw/zinc/08/68/34/189086834.db2.gz QKZIJNKNCKXAMA-DGCLKSJQSA-N 1 0 278.352 0.844 50 0 CCAARO [NH3+]C[C@@H]1CCN(C(=O)Cc2ccc3c(c2)OCO3)C1 ZINC000178547053 189126145 /nfs/dbraw/zinc/12/61/45/189126145.db2.gz AIPXOZVVSCVMDT-NSHDSACASA-N 1 0 262.309 0.765 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2CC[C@H]1CN(C(=O)c1c[nH]c(=O)[nH]1)C2 ZINC000299775234 200867832 /nfs/dbraw/zinc/86/78/32/200867832.db2.gz HNDUFQGIRZJQEI-JZYVYDRUSA-N 1 0 264.329 0.115 50 0 CCAARO C[NH+](C)[C@H]1CN(S(=O)(=O)CC2CCCC2)C[C@@H]1O ZINC000632349943 370999303 /nfs/dbraw/zinc/99/93/03/370999303.db2.gz PJZFTPOMXXXGBG-RYUDHWBXSA-N 1 0 276.402 0.113 50 0 CCAARO COc1ccccc1OCCN(C)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000237145666 189865679 /nfs/dbraw/zinc/86/56/79/189865679.db2.gz KLIQXTSNWAZXGR-NWDGAFQWSA-N 1 0 294.351 0.255 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@@H]3CCC[C@@H]3[NH3+])CC2)no1 ZINC000237728279 189888224 /nfs/dbraw/zinc/88/82/24/189888224.db2.gz CIHALRBHBGVISC-KGLIPLIRSA-N 1 0 292.383 0.755 50 0 CCAARO [NH3+]C[C@@H]1CCCN1C(=O)c1cn(Cc2cccs2)nn1 ZINC000237974385 189895557 /nfs/dbraw/zinc/89/55/57/189895557.db2.gz WUJIGRLFWPGICY-JTQLQIEISA-N 1 0 291.380 0.951 50 0 CCAARO [NH3+]C[C@@]1(C(=O)N2CCC(c3c[nH]cn3)CC2)CCCOC1 ZINC000638117388 374685305 /nfs/dbraw/zinc/68/53/05/374685305.db2.gz LITAJUDDKWKWJX-HNNXBMFYSA-N 1 0 292.383 0.871 50 0 CCAARO O=C(C1CCCC1)N1CC[C@]2(O)CC[NH2+]C[C@@H]2C1 ZINC000253495500 189993642 /nfs/dbraw/zinc/99/36/42/189993642.db2.gz GUHWKEHXYBHXIT-TZMCWYRMSA-N 1 0 252.358 0.750 50 0 CCAARO O=C(NCCCc1nc2ccccc2[nH]1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000262528605 190056864 /nfs/dbraw/zinc/05/68/64/190056864.db2.gz PEEUCIAMQNXHEZ-MFKMUULPSA-N 1 0 288.351 0.335 50 0 CCAARO O=C(CCC(F)(F)F)N1CCO[C@]2(C1)C[NH2+]CCOC2 ZINC000072156105 295470274 /nfs/dbraw/zinc/47/02/74/295470274.db2.gz LRLKNYCODZPZTM-NSHDSACASA-N 1 0 296.289 0.546 50 0 CCAARO CN(C)C(On1nnc2ccccc2c1=O)=[N+](C)C ZINC000000388542 169627045 /nfs/dbraw/zinc/62/70/45/169627045.db2.gz VUWHVUNQPYWNDG-UHFFFAOYSA-N 1 0 262.293 0.334 50 0 CCAARO C[C@H]1C[C@H]([NH3+])CCN1S(=O)(=O)N1CCCCC1 ZINC000131801610 256852163 /nfs/dbraw/zinc/85/21/63/256852163.db2.gz HQFYUTYYNMAHOH-WDEREUQCSA-N 1 0 261.391 0.529 50 0 CCAARO CCOc1ccc(NC(=O)CN2CC[NH2+]CC2)cc1 ZINC000023291868 388802665 /nfs/dbraw/zinc/80/26/65/388802665.db2.gz WVWBILLNCLGCJG-UHFFFAOYSA-N 1 0 263.341 0.929 50 0 CCAARO COc1cccc(CN2CC[N@H+](CCO)C[C@@H]2CCO)c1 ZINC000023374882 388804338 /nfs/dbraw/zinc/80/43/38/388804338.db2.gz IWTDPKMJKCKXIB-HNNXBMFYSA-N 1 0 294.395 0.556 50 0 CCAARO C[C@@H]1C[C@@H](C)C[NH+](CC(=O)N2CCC(C(N)=O)CC2)C1 ZINC000009698344 388766364 /nfs/dbraw/zinc/76/63/64/388766364.db2.gz CTGWQLJDINTDGC-VXGBXAGGSA-N 1 0 281.400 0.688 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)C(=O)NC1CC1)c1ccc(F)cc1 ZINC000010332741 388768306 /nfs/dbraw/zinc/76/83/06/388768306.db2.gz LJQFVBBPKGYICG-CYBMUJFWSA-N 1 0 293.342 0.823 50 0 CCAARO [NH3+]CCNC(=O)c1nc(-c2ccc3c(c2)OCO3)no1 ZINC000012396818 388783016 /nfs/dbraw/zinc/78/30/16/388783016.db2.gz SREUDGMLKKFVCV-UHFFFAOYSA-N 1 0 276.252 0.154 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCC([NH3+])CC1 ZINC000012397078 388783372 /nfs/dbraw/zinc/78/33/72/388783372.db2.gz UFPRSGWIUZQXQT-UHFFFAOYSA-N 1 0 258.347 0.138 50 0 CCAARO C[NH+](C)CC(=O)N[C@@H]1CC(=O)N(CCc2ccccc2)C1 ZINC000012587179 388786062 /nfs/dbraw/zinc/78/60/62/388786062.db2.gz JDVKIPDUZJFEFQ-CQSZACIVSA-N 1 0 289.379 0.508 50 0 CCAARO COCCN1CCC[C@@](O)(C[NH2+]C2CCCC2)C1=O ZINC000012576483 388786332 /nfs/dbraw/zinc/78/63/32/388786332.db2.gz MLICMYNMNVXODG-CQSZACIVSA-N 1 0 270.373 0.519 50 0 CCAARO O=C(NCCCOC1CCCCC1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000040829819 388856093 /nfs/dbraw/zinc/85/60/93/388856093.db2.gz UCFQWGXLZQPLSJ-DGCLKSJQSA-N 1 0 270.373 0.565 50 0 CCAARO O=C(NCCCN1CCc2ccccc21)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040831579 388856366 /nfs/dbraw/zinc/85/63/66/388856366.db2.gz TXUUXWQWFCKEME-UONOGXRCSA-N 1 0 289.379 0.278 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CCN(C(=O)c2ccccc2)CC1 ZINC000040851576 388857644 /nfs/dbraw/zinc/85/76/44/388857644.db2.gz QVXDBNMXRORNCA-LLVKDONJSA-N 1 0 261.325 0.318 50 0 CCAARO CCN1C[C@H](C(=O)NCC[N@@H+]2CCCC[C@@H]2C)CC1=O ZINC000046860448 388876711 /nfs/dbraw/zinc/87/67/11/388876711.db2.gz KWUAOYYOHFRLKX-QWHCGFSZSA-N 1 0 281.400 0.845 50 0 CCAARO O=C(CCn1cncn1)N[C@@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000046993183 388879121 /nfs/dbraw/zinc/87/91/21/388879121.db2.gz BHKDSUSDBPDRFN-VXGBXAGGSA-N 1 0 263.345 0.411 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)NCc2nnnn2-c2ccccc2)C1 ZINC000072418745 388962837 /nfs/dbraw/zinc/96/28/37/388962837.db2.gz PUNZPPWLAADTEN-WDEREUQCSA-N 1 0 286.339 0.406 50 0 CCAARO O=C(CCc1cc2n(n1)CCC[NH2+]C2)NC1CCOCC1 ZINC000072462645 388964873 /nfs/dbraw/zinc/96/48/73/388964873.db2.gz NJCMLLVXBGEGCU-UHFFFAOYSA-N 1 0 292.383 0.604 50 0 CCAARO Cc1ncc2c(c1CNC(=O)[C@H]1COCCO1)CC[NH2+]C2 ZINC000072476541 388966012 /nfs/dbraw/zinc/96/60/12/388966012.db2.gz ZUSICYPNPCTCKC-CQSZACIVSA-N 1 0 291.351 0.067 50 0 CCAARO CN1CCc2ncnc(N3CCC([NH+](C)C)CC3)c2C1 ZINC000065476342 388943508 /nfs/dbraw/zinc/94/35/08/388943508.db2.gz NXOBOOIOGCFQMZ-UHFFFAOYSA-N 1 0 275.400 0.995 50 0 CCAARO CC(C)(C)[C@H](O)C[NH+]1CCN([C@H]2CCOC2=O)CC1 ZINC000069629945 388950719 /nfs/dbraw/zinc/95/07/19/388950719.db2.gz IPALHIWSELUFHC-NWDGAFQWSA-N 1 0 270.373 0.327 50 0 CCAARO CCOCC[N@@H+]1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 ZINC000078900230 388990955 /nfs/dbraw/zinc/99/09/55/388990955.db2.gz KSASMTUSHTUIEP-JTQLQIEISA-N 1 0 266.345 0.725 50 0 CCAARO CNC(=O)C[NH+]1CCC(OC[C@@H]2CCCO2)CC1 ZINC000083690188 389003646 /nfs/dbraw/zinc/00/36/46/389003646.db2.gz BNCYJSGOKGJRSE-LBPRGKRZSA-N 1 0 256.346 0.392 50 0 CCAARO CC(C)n1cncc1CN1CCN2CC[N@H+](C)C[C@@H]2C1 ZINC000097155813 389067553 /nfs/dbraw/zinc/06/75/53/389067553.db2.gz HPOTUKFZUDADFC-OAHLLOKOSA-N 1 0 277.416 0.896 50 0 CCAARO O[C@H]1C[C@H]2CC[C@@H](C1)N2Cc1cc2n(n1)CC[NH2+]C2 ZINC000102663040 389075280 /nfs/dbraw/zinc/07/52/80/389075280.db2.gz AHKOQEPXDKXHSH-IMRBUKKESA-N 1 0 262.357 0.474 50 0 CCAARO c1ncnc(N2CCCO[C@@H](C[NH+]3CCCC3)C2)n1 ZINC000222245380 389141333 /nfs/dbraw/zinc/14/13/33/389141333.db2.gz SLUZTOCFKZOSTH-LBPRGKRZSA-N 1 0 263.345 0.563 50 0 CCAARO O=S(=O)(NC1C[NH2+]C1)c1cnn(-c2ccccc2F)c1 ZINC000237898774 389196615 /nfs/dbraw/zinc/19/66/15/389196615.db2.gz HFFOEJRZQOONMM-UHFFFAOYSA-N 1 0 296.327 0.262 50 0 CCAARO Cc1noc(CCC(=O)N2C[C@@H](C)[NH2+][C@@H](C)C2)n1 ZINC000153486101 389301818 /nfs/dbraw/zinc/30/18/18/389301818.db2.gz BEFNLYVPWIUYAX-DTORHVGOSA-N 1 0 252.318 0.519 50 0 CCAARO O=C(NCCOc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000408525851 389373821 /nfs/dbraw/zinc/37/38/21/389373821.db2.gz MZIKTBUPMNTFMP-PWSUYJOCSA-N 1 0 284.743 0.558 50 0 CCAARO COC[C@H](O)C[NH2+]C1CCN(c2nccs2)CC1 ZINC000271930689 389448522 /nfs/dbraw/zinc/44/85/22/389448522.db2.gz KWUNGNPOUHGKEE-LLVKDONJSA-N 1 0 271.386 0.709 50 0 CCAARO C[C@H]1COCC[C@H]1[NH2+]C[C@H]1CCCN1S(C)(=O)=O ZINC000170619061 389458109 /nfs/dbraw/zinc/45/81/09/389458109.db2.gz PIHKDPHREDFUDD-QJPTWQEYSA-N 1 0 276.402 0.425 50 0 CCAARO CNC(=O)[C@H]1CCCN(C(=O)[C@@H](C[NH3+])c2ccccc2)C1 ZINC000178551249 389608999 /nfs/dbraw/zinc/60/89/99/389608999.db2.gz GGHRBSZWNLRECH-KBPBESRZSA-N 1 0 289.379 0.714 50 0 CCAARO Cn1c(C(=O)N[C@@H]2C[NH2+]C[C@H]2O)cc2cc(F)ccc21 ZINC000426419724 389665671 /nfs/dbraw/zinc/66/56/71/389665671.db2.gz IJTVNSVDUJZTGA-ZWNOBZJWSA-N 1 0 277.299 0.380 50 0 CCAARO COc1cc(Cl)c(CN2C[C@@H]([NH3+])[C@H](O)C2)c(OC)c1 ZINC000426433722 389666668 /nfs/dbraw/zinc/66/66/68/389666668.db2.gz YKCZZRINDBLPRP-VXGBXAGGSA-N 1 0 286.759 0.861 50 0 CCAARO CC(=O)NCc1cc2n(n1)CCN(CC[NH+]1CCCC1)C2 ZINC000426486556 389669461 /nfs/dbraw/zinc/66/94/61/389669461.db2.gz ZMTGZWLLHIABFU-UHFFFAOYSA-N 1 0 291.399 0.431 50 0 CCAARO C[C@@H](C(=O)N(C)CCc1ncon1)[NH+]1CCCCC1 ZINC000426535873 389671909 /nfs/dbraw/zinc/67/19/09/389671909.db2.gz MGBWAARJYVKDPJ-NSHDSACASA-N 1 0 266.345 0.945 50 0 CCAARO C[NH+](C)Cc1ccccc1C(=O)NCCc1cn[nH]n1 ZINC000426635265 389674920 /nfs/dbraw/zinc/67/49/20/389674920.db2.gz FRADPFCRSZNTPG-UHFFFAOYSA-N 1 0 273.340 0.839 50 0 CCAARO Cc1onc(N)c1S(=O)(=O)N[C@](C)(C[NH3+])CC(C)C ZINC000420455383 390006991 /nfs/dbraw/zinc/00/69/91/390006991.db2.gz NBSDWKGWOKUBHB-NSHDSACASA-N 1 0 290.389 0.437 50 0 CCAARO Cc1onc(N)c1S(=O)(=O)N[C@@](C)(C[NH3+])CC(C)C ZINC000420454868 390007006 /nfs/dbraw/zinc/00/70/06/390007006.db2.gz NBSDWKGWOKUBHB-LLVKDONJSA-N 1 0 290.389 0.437 50 0 CCAARO CCn1ccnc1[C@H](C)NC(=O)N[C@H]1CCCN(C)C1=O ZINC000527991695 390727327 /nfs/dbraw/zinc/72/73/27/390727327.db2.gz WLQVCKMBUJQDQU-QWRGUYRKSA-N 1 0 293.371 0.884 50 0 CCAARO O=C(NCCN1CC[NH2+]CC1)C1=Cc2ccccc2OC1 ZINC000238078021 131076456 /nfs/dbraw/zinc/07/64/56/131076456.db2.gz ITTDYKBRTSLKBE-UHFFFAOYSA-N 1 0 287.363 0.484 50 0 CCAARO Cc1noc(C)c1CC(=O)N1CC[C@H]2C[NH2+]C[C@H]2C1 ZINC000261658598 131160317 /nfs/dbraw/zinc/16/03/17/131160317.db2.gz YWQUVEDUHFWSHT-RYUDHWBXSA-N 1 0 263.341 0.902 50 0 CCAARO C[C@H](C(N)=O)[N@@H+]1CCC[C@@H](C(=O)NCC2CC2)C1 ZINC000229433576 289392818 /nfs/dbraw/zinc/39/28/18/289392818.db2.gz SPZDGMWEMMYXPR-MWLCHTKSSA-N 1 0 253.346 0.098 50 0 CCAARO C[C@@H]([NH2+]CCn1cccn1)C(=O)N1CCCCC1 ZINC000042540983 287030615 /nfs/dbraw/zinc/03/06/15/287030615.db2.gz DDKGBKKYHXWKSJ-GFCCVEGCSA-N 1 0 250.346 0.874 50 0 CCAARO COCCNC(=O)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000003643131 292546222 /nfs/dbraw/zinc/54/62/22/292546222.db2.gz LSFFIHRMUCYKDJ-UHFFFAOYSA-N 1 0 285.388 0.174 50 0 CCAARO COc1ccccc1OCCOCC[NH2+]CCO ZINC000002981108 169846887 /nfs/dbraw/zinc/84/68/87/169846887.db2.gz BYMWGUFPDYSVNX-UHFFFAOYSA-N 1 0 255.314 0.673 50 0 CCAARO COc1ccc(OCCN2CCN(C(N)=[NH2+])CC2)cc1 ZINC000006590917 170216655 /nfs/dbraw/zinc/21/66/55/170216655.db2.gz XNSAJWWBGSWAFS-UHFFFAOYSA-N 1 0 278.356 0.585 50 0 CCAARO Cc1cc(=O)n2nc(N3CC[N@@H+]4CCC[C@@H]4C3)sc2n1 ZINC000044933822 411633766 /nfs/dbraw/zinc/63/37/66/411633766.db2.gz BPSVYIONWQNISI-SNVBAGLBSA-N 1 0 291.380 0.744 50 0 CCAARO CC(C)[C@@H](CNC(=O)c1ccc(=O)[nH]n1)[NH+](C)C ZINC000048355694 411658866 /nfs/dbraw/zinc/65/88/66/411658866.db2.gz YJQQMAMBGRMEAW-SNVBAGLBSA-N 1 0 252.318 0.498 50 0 CCAARO CNC(=O)COc1ccccc1C[NH2+]C[C@H](C)O ZINC000049021018 411666470 /nfs/dbraw/zinc/66/64/70/411666470.db2.gz TWKARIDCCPNYGK-JTQLQIEISA-N 1 0 252.314 0.282 50 0 CCAARO COc1ccc(CCNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000020434044 171198895 /nfs/dbraw/zinc/19/88/95/171198895.db2.gz FZXKMPZWKPOHBQ-YPMHNXCESA-N 1 0 264.325 0.077 50 0 CCAARO [NH3+]CCNC(=O)[C@@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000020715277 171269989 /nfs/dbraw/zinc/26/99/89/171269989.db2.gz ONPPOQFTERCTDX-SECBINFHSA-N 1 0 281.743 0.768 50 0 CCAARO C[C@@H]1CCC[C@H]1OC[C@H](O)C[NH+]1CCN(CCO)CC1 ZINC000022823119 171399936 /nfs/dbraw/zinc/39/99/36/171399936.db2.gz CYSUXZOTEMFZIJ-RBSFLKMASA-N 1 0 286.416 0.162 50 0 CCAARO Cc1ccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1F ZINC000035412880 172184652 /nfs/dbraw/zinc/18/46/52/172184652.db2.gz SCBXCLDKTOBPCG-PWSUYJOCSA-N 1 0 252.289 0.473 50 0 CCAARO COc1ccccc1N1C[C@H](C(=O)NCC[NH3+])CC1=O ZINC000035686510 172354413 /nfs/dbraw/zinc/35/44/13/172354413.db2.gz ZASODKHZZYDHGQ-SNVBAGLBSA-N 1 0 277.324 0.123 50 0 CCAARO CN(C)C(=O)CC[NH+]1CCN(Cc2ccccn2)CC1 ZINC000040511232 174304464 /nfs/dbraw/zinc/30/44/64/174304464.db2.gz RGGJLNGHHHINOH-UHFFFAOYSA-N 1 0 276.384 0.678 50 0 CCAARO O[C@H](CN1CCOCC1)C[N@H+](C[C@@H]1CCOC1)C1CC1 ZINC000044938010 175281856 /nfs/dbraw/zinc/28/18/56/175281856.db2.gz SIIXGHOTWIAJRS-DZGCQCFKSA-N 1 0 284.400 0.180 50 0 CCAARO NC(=O)c1csc(N2CCC3(C2)CC[NH2+]CC3)n1 ZINC000067587318 175778728 /nfs/dbraw/zinc/77/87/28/175778728.db2.gz GRAJKLDTOCVRNH-UHFFFAOYSA-N 1 0 266.370 0.822 50 0 CCAARO C[C@H]([NH2+]C[C@H]1CN(C)CCO1)C(=O)NC1CCC(C)CC1 ZINC000069565065 175839301 /nfs/dbraw/zinc/83/93/01/175839301.db2.gz UXWMHRVGOWBWCO-SHWKFHJASA-N 1 0 297.443 0.990 50 0 CCAARO CC(C)OC[C@@H](O)C[NH+]1CCN(Cc2cccnc2)CC1 ZINC000071283765 176109115 /nfs/dbraw/zinc/10/91/15/176109115.db2.gz HXVCSJUWJYCIIZ-INIZCTEOSA-N 1 0 293.411 0.985 50 0 CCAARO COCC1(NC(=O)C[C@H]2C[NH2+]CCO2)CCCC1 ZINC000071715249 176249308 /nfs/dbraw/zinc/24/93/08/176249308.db2.gz VBRGGCJVDZXJES-NSHDSACASA-N 1 0 256.346 0.440 50 0 CCAARO CCN1CC[NH+](C[C@H](C)CNC(=O)NC2CC2)CC1 ZINC000071822715 176271540 /nfs/dbraw/zinc/27/15/40/176271540.db2.gz UVSMZEYLRPXPLC-GFCCVEGCSA-N 1 0 268.405 0.722 50 0 CCAARO CCn1ccc(C(=O)N2CC[C@@](O)(C[NH+](C)C)C2)cc1=O ZINC000072153338 176327760 /nfs/dbraw/zinc/32/77/60/176327760.db2.gz XZXWLGZSELJUKS-OAHLLOKOSA-N 1 0 293.367 0.007 50 0 CCAARO CN1CCO[C@H](C[NH2+]C[C@H](O)COCc2ccccc2)C1 ZINC000072254042 176350339 /nfs/dbraw/zinc/35/03/39/176350339.db2.gz PWUJDPFYISYCON-JKSUJKDBSA-N 1 0 294.395 0.484 50 0 CCAARO c1cc(C[NH2+]C[C@H]2CCCN2c2cccnn2)n[nH]1 ZINC000072254090 176350918 /nfs/dbraw/zinc/35/09/18/176350918.db2.gz MLJUPRFHDALYTG-GFCCVEGCSA-N 1 0 258.329 0.958 50 0 CCAARO COCC(=O)Nc1cnn(CC2CC[NH2+]CC2)c1 ZINC000072343515 176372183 /nfs/dbraw/zinc/37/21/83/176372183.db2.gz LQALKECMUFYPBN-UHFFFAOYSA-N 1 0 252.318 0.468 50 0 CCAARO O=C(CC[N@H+]1CCOC[C@H](CO)C1)NCc1ccco1 ZINC000077487577 177274337 /nfs/dbraw/zinc/27/43/37/177274337.db2.gz VKMNUTXLIHZQLK-LBPRGKRZSA-N 1 0 282.340 0.227 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)CCc2cnn(C)c2)C1 ZINC000068492294 544447185 /nfs/dbraw/zinc/44/71/85/544447185.db2.gz FDHFDAHOTRKWOW-AWEZNQCLSA-N 1 0 294.399 0.437 50 0 CCAARO [NH3+][C@@H]1CCC[C@H]1C(=O)N1CCN(Cc2ccccn2)CC1 ZINC000085367483 544494305 /nfs/dbraw/zinc/49/43/05/544494305.db2.gz GAZWGONFGNGZMF-HUUCEWRRSA-N 1 0 288.395 0.853 50 0 CCAARO CC(C)(C)CC[NH+]1CCN([C@@H]2CCNC2=O)CC1 ZINC000084169800 544490663 /nfs/dbraw/zinc/49/06/63/544490663.db2.gz GEYDMLPQHFLYEM-GFCCVEGCSA-N 1 0 253.390 0.929 50 0 CCAARO O[C@H]1CN(Cc2cscn2)C[C@@H]1[NH+]1CCCC1 ZINC000216251647 544813547 /nfs/dbraw/zinc/81/35/47/544813547.db2.gz CBRRXBHFNKDYNF-RYUDHWBXSA-N 1 0 253.371 0.784 50 0 CCAARO CC[NH+]1CCN(c2c(C)c(C)nc3ncnn32)CC1 ZINC000064555386 273665923 /nfs/dbraw/zinc/66/59/23/273665923.db2.gz GMFZNPMVVREDKH-UHFFFAOYSA-N 1 0 260.345 0.883 50 0 CCAARO C[NH+]1CCN(c2c3c(nc4ncnn42)CCC3)CC1 ZINC000000156088 273899099 /nfs/dbraw/zinc/89/90/99/273899099.db2.gz LHZFGKGARLAIIJ-UHFFFAOYSA-N 1 0 258.329 0.365 50 0 CCAARO CN1c2ccccc2C2(CC[NH+](CCO)CC2)C1=O ZINC000072154749 273942966 /nfs/dbraw/zinc/94/29/66/273942966.db2.gz VWTJWPWOAAGMCJ-UHFFFAOYSA-N 1 0 260.337 0.989 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)[C@@H]2CCC[NH2+]C2)C1 ZINC000037815190 275784740 /nfs/dbraw/zinc/78/47/40/275784740.db2.gz HBWARQHMJYNLKH-VXGBXAGGSA-N 1 0 253.346 0.113 50 0 CCAARO CCON1C(=O)C[C@H](C(=O)OC)C12CC[NH2+]CC2 ZINC000299781129 276464757 /nfs/dbraw/zinc/46/47/57/276464757.db2.gz SQUZFLSQJXSYKS-SECBINFHSA-N 1 0 256.302 0.082 50 0 CCAARO C[NH+]1CCC2(CC1)NC(=O)c1ccccc1-n1nnnc12 ZINC000035606404 277036077 /nfs/dbraw/zinc/03/60/77/277036077.db2.gz JRFIZDWBVVXCRC-UHFFFAOYSA-N 1 0 284.323 0.327 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CCC2(CC1)Nc1ccccc1NC2=O ZINC000091650197 277596072 /nfs/dbraw/zinc/59/60/72/277596072.db2.gz KYTLGWPMGIROJP-SNVBAGLBSA-N 1 0 288.351 0.759 50 0 CCAARO CC(C)c1ccc(OC[C@H](O)C[NH+](CCO)CCO)cc1 ZINC000002272842 278042540 /nfs/dbraw/zinc/04/25/40/278042540.db2.gz HQUGCCLHWWKUBN-OAHLLOKOSA-N 1 0 297.395 0.836 50 0 biogenic CCAARO CC(C)c1nn(C)c(N2CCOCC2)c1C[NH2+]C[C@H](C)O ZINC000058432629 278092018 /nfs/dbraw/zinc/09/20/18/278092018.db2.gz CANQBAZIJMXHNR-LBPRGKRZSA-N 1 0 296.415 0.851 50 0 CCAARO CC1(C)C(=O)NCCN1C(=O)c1ccc(C[NH3+])cc1 ZINC000106358888 278178485 /nfs/dbraw/zinc/17/84/85/278178485.db2.gz POIWTWOUJPFBFB-UHFFFAOYSA-N 1 0 261.325 0.496 50 0 CCAARO CC1(C)C(C(=O)NC[C@@H]2CC[N@@H+](C(CO)CO)C2)C1(C)C ZINC000067695407 278182265 /nfs/dbraw/zinc/18/22/65/278182265.db2.gz NVGCJJPIBVKAJB-NSHDSACASA-N 1 0 298.427 0.460 50 0 CCAARO Cc1c(C(=O)N2CCC[C@@H](C)[C@H]2C[NH3+])cnn1C ZINC000070175973 278585339 /nfs/dbraw/zinc/58/53/39/278585339.db2.gz HHZQUXRIWGLYHS-BXKDBHETSA-N 1 0 250.346 0.928 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@H](C)n1cncn1 ZINC000106557879 279313111 /nfs/dbraw/zinc/31/31/11/279313111.db2.gz BIKMOQOVCBNZLF-WDEREUQCSA-N 1 0 251.334 0.440 50 0 CCAARO O=C(NC[C@H]1C[NH2+]CC12CCOCC2)N1CCCC1 ZINC000257174698 279864336 /nfs/dbraw/zinc/86/43/36/279864336.db2.gz JSNCAXIUJPFSAW-GFCCVEGCSA-N 1 0 267.373 0.808 50 0 CCAARO C[C@H]1Oc2c(cccc2C(=O)N2CC[NH2+]C[C@@H]2C)NC1=O ZINC000125446348 280071827 /nfs/dbraw/zinc/07/18/27/280071827.db2.gz RGKQHNVKAGEVGA-VHSXEESVSA-N 1 0 289.335 0.840 50 0 CCAARO Cc1cc(=O)c(C(=O)N2CCCC[C@@H]2C[NH3+])cn1C ZINC000426478250 280302261 /nfs/dbraw/zinc/30/22/61/280302261.db2.gz YZLKXUKVGZNLDN-LLVKDONJSA-N 1 0 263.341 0.647 50 0 CCAARO Cc1ccc(S(=O)(=O)NCCC[NH3+])cc1N(C)C ZINC000122696305 280930560 /nfs/dbraw/zinc/93/05/60/280930560.db2.gz QSZHDZRZCDSFST-UHFFFAOYSA-N 1 0 271.386 0.688 50 0 CCAARO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CC[NH2+]C[C@@H]2C)C1 ZINC000054371575 297230452 /nfs/dbraw/zinc/23/04/52/297230452.db2.gz FMGZGNDUDRZCCT-UTUOFQBUSA-N 1 0 275.418 0.503 50 0 CCAARO NC(=O)NC(=O)CC[N@@H+]1CCS[C@H]2CCCC[C@H]21 ZINC000177204570 303268805 /nfs/dbraw/zinc/26/88/05/303268805.db2.gz CNMBEHFMWQISNQ-ZJUUUORDSA-N 1 0 271.386 0.931 50 0 CCAARO [NH3+]CCNC(=O)[C@H](c1ccccc1)N1CCCCC1=O ZINC000158676874 303382925 /nfs/dbraw/zinc/38/29/25/303382925.db2.gz RPUBPRRPGZTHJD-AWEZNQCLSA-N 1 0 275.352 0.815 50 0 CCAARO CC(C)n1nccc1S(=O)(=O)N1CCC[C@@H](C[NH3+])C1 ZINC000534576799 328310230 /nfs/dbraw/zinc/31/02/30/328310230.db2.gz KSDHITWAEBHOJO-NSHDSACASA-N 1 0 286.401 0.823 50 0 CCAARO Cc1cc(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCCC2)no1 ZINC000534577765 328310796 /nfs/dbraw/zinc/31/07/96/328310796.db2.gz MUWNWBINKKHFLZ-STQMWFEESA-N 1 0 279.340 0.966 50 0 CCAARO COc1cc(C)ccc1C(=O)NC[C@@H]1CC[NH2+]C[C@H]1O ZINC000534579707 328311397 /nfs/dbraw/zinc/31/13/97/328311397.db2.gz SPMDYCFLOXRSDJ-WCQYABFASA-N 1 0 278.352 0.704 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)c2cncc(F)c2)[C@@H](OC)C1 ZINC000534584237 328311922 /nfs/dbraw/zinc/31/19/22/328311922.db2.gz SFNKGDJWTZUEMD-RYUDHWBXSA-N 1 0 267.304 0.670 50 0 CCAARO CN(C)C(=O)N1CCC(C(=O)N2C[C@@H]3CC[NH2+][C@@H]3C2)CC1 ZINC000534584668 328314652 /nfs/dbraw/zinc/31/46/52/328314652.db2.gz FUFGXHNLFSERQL-QWHCGFSZSA-N 1 0 294.399 0.200 50 0 CCAARO O=C(NCc1ccc(N2CCCC2=O)cc1)[C@@H]1C=CC[NH2+]1 ZINC000534584946 328314971 /nfs/dbraw/zinc/31/49/71/328314971.db2.gz UUJYYWRIBQETEN-AWEZNQCLSA-N 1 0 285.347 0.958 50 0 CCAARO CCc1csc(CNC(=O)C[C@@H]2C[NH2+]CCO2)n1 ZINC000534586794 328315825 /nfs/dbraw/zinc/31/58/25/328315825.db2.gz CXZBUMFRARHVKP-SNVBAGLBSA-N 1 0 269.370 0.700 50 0 CCAARO Cc1cccc(Cl)c1S(=O)(=O)N[C@@H]1C[NH2+]C[C@H]1O ZINC000534587166 328315847 /nfs/dbraw/zinc/31/58/47/328315847.db2.gz XWFNBJMZALXJHO-NXEZZACHSA-N 1 0 290.772 0.259 50 0 CCAARO CC[NH+](CC)CC1(NC(=O)Cc2c(C)[nH][nH]c2=O)CC1 ZINC000534633082 328332351 /nfs/dbraw/zinc/33/23/51/328332351.db2.gz ULGLDRCQCGCCGV-UHFFFAOYSA-N 1 0 280.372 0.957 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)c2cc(OC)ccn2)[C@@H](OC)C1 ZINC000534640164 328335618 /nfs/dbraw/zinc/33/56/18/328335618.db2.gz GPVDDXMEYPGMEK-STQMWFEESA-N 1 0 279.340 0.539 50 0 CCAARO C[C@@H](Cn1cncn1)[NH2+]CC1(Cn2cccn2)CC1 ZINC000534652386 328337838 /nfs/dbraw/zinc/33/78/38/328337838.db2.gz NZANFPAZBMJNCI-LBPRGKRZSA-N 1 0 260.345 0.933 50 0 CCAARO COc1cc2c(cc1CNC(=O)[C@H]1C=CC[NH2+]1)OCCO2 ZINC000534659545 328342256 /nfs/dbraw/zinc/34/22/56/328342256.db2.gz PGQYPXXEGCMSEI-LLVKDONJSA-N 1 0 290.319 0.611 50 0 CCAARO CN(C)c1cncc(NCC[NH+]2CCC(CO)CC2)n1 ZINC000534655123 328339245 /nfs/dbraw/zinc/33/92/45/328339245.db2.gz GMCWFALRGRWWCO-UHFFFAOYSA-N 1 0 279.388 0.659 50 0 CCAARO O=C(Nc1ccc(Cl)cc1)N[C@@H]1C[NH2+]C[C@H]1O ZINC000534667000 328345646 /nfs/dbraw/zinc/34/56/46/328345646.db2.gz JONLJHRAYXKTSN-NXEZZACHSA-N 1 0 255.705 0.794 50 0 CCAARO CCOCC1(CNC(=O)CN2CCC[N@H+](C)CC2)CCC1 ZINC000534670081 328346948 /nfs/dbraw/zinc/34/69/48/328346948.db2.gz XAFFTKIFATWPJO-UHFFFAOYSA-N 1 0 297.443 0.947 50 0 CCAARO O=S(=O)(NC[C@H]1CC[N@@H+](C2CCCC2)C1)c1cn[nH]c1 ZINC000534673608 328348752 /nfs/dbraw/zinc/34/87/52/328348752.db2.gz BRORMIUDQXGEHE-LLVKDONJSA-N 1 0 298.412 0.953 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N1CCN(c2ccc(F)cn2)CC1 ZINC000097234178 329526818 /nfs/dbraw/zinc/52/68/18/329526818.db2.gz WRGFTPCIHPQKRI-ZDUSSCGKSA-N 1 0 280.347 0.853 50 0 CCAARO C[C@H]1CC[C@H](C(=O)N2C[C@H](O)[C@@H]([NH+](C)C)C2)CC1 ZINC000577291502 335336459 /nfs/dbraw/zinc/33/64/59/335336459.db2.gz CUHMGLKYYDBKKG-CYDGBPFRSA-N 1 0 254.374 0.946 50 0 CCAARO C[C@@H](O)C[C@@H]1CCCCC[N@@H+]1CCS(=O)(=O)N(C)C ZINC000311717236 533733737 /nfs/dbraw/zinc/73/37/37/533733737.db2.gz TWRWLSSLVZSFME-OLZOCXBDSA-N 1 0 292.445 0.893 50 0 CCAARO CSC[C@@H](C)C(=O)N1CCN(CC[NH+](C)C)C(=O)C1 ZINC000585090278 545102628 /nfs/dbraw/zinc/10/26/28/545102628.db2.gz ZWUZRDOSQKDZIC-LLVKDONJSA-N 1 0 287.429 0.218 50 0 CCAARO C[C@](NC(=O)C[C@H]1CCC[NH2+]1)(C(N)=O)c1ccccc1 ZINC000154092607 525151122 /nfs/dbraw/zinc/15/11/22/525151122.db2.gz FOUQGNOPKSPKBC-IUODEOHRSA-N 1 0 275.352 0.645 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)c2ccccc2N2CCOCC2)C1 ZINC000178511632 527364152 /nfs/dbraw/zinc/36/41/52/527364152.db2.gz ZFNOUTJVEMFSDH-GFCCVEGCSA-N 1 0 275.352 0.696 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)c2cccc(-n3cncn3)c2)C1 ZINC000158494964 527400815 /nfs/dbraw/zinc/40/08/15/527400815.db2.gz SRUYGVRWWVTSBI-LBPRGKRZSA-N 1 0 271.324 0.831 50 0 CCAARO CC(C)c1nccc(CN2CC[C@@H]([NH3+])[C@H](O)C2)n1 ZINC000426613662 528363469 /nfs/dbraw/zinc/36/34/69/528363469.db2.gz RRECDHAFAJOOJE-VXGBXAGGSA-N 1 0 250.346 0.494 50 0 CCAARO Cc1[nH]nc(C2CC2)c1C(=O)NC[C@H]1COCC[N@@H+](C)C1 ZINC000670445338 545235541 /nfs/dbraw/zinc/23/55/41/545235541.db2.gz XLAARRYVOKEVDX-LLVKDONJSA-N 1 0 292.383 0.904 50 0 CCAARO Cc1[nH]nc(C2CC2)c1C(=O)NC[C@@H]1COCC[N@@H+](C)C1 ZINC000670445339 545235585 /nfs/dbraw/zinc/23/55/85/545235585.db2.gz XLAARRYVOKEVDX-NSHDSACASA-N 1 0 292.383 0.904 50 0 CCAARO CN1CC2(CC[NH+]([C@@H]3CCSC3)CC2)OCC1=O ZINC000670434676 545234724 /nfs/dbraw/zinc/23/47/24/545234724.db2.gz NKDALKPTONGOCD-LLVKDONJSA-N 1 0 270.398 0.815 50 0 CCAARO O=C(c1ccoc1)N1CCC[N@H+](C[C@@H]2COCCO2)CC1 ZINC000670437028 545234862 /nfs/dbraw/zinc/23/48/62/545234862.db2.gz UOHUEMRQAYIIQT-CQSZACIVSA-N 1 0 294.351 0.843 50 0 CCAARO C[N@H+](CC[C@@H]1CCS(=O)(=O)C1)CC1(C)COC1 ZINC000670437493 545234918 /nfs/dbraw/zinc/23/49/18/545234918.db2.gz INCCQLZALDGDDZ-LLVKDONJSA-N 1 0 261.387 0.780 50 0 CCAARO O=C(NCc1noc(-c2cccs2)n1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000670437471 545234967 /nfs/dbraw/zinc/23/49/67/545234967.db2.gz IOGHQDXTDGFKSP-HTQZYQBOSA-N 1 0 294.336 0.137 50 0 CCAARO C[C@@H](C[NH+]1CCCC1)C(=O)NCCc1ncnn1C ZINC000670456259 545236512 /nfs/dbraw/zinc/23/65/12/545236512.db2.gz YPBDVCHERMZPNW-NSHDSACASA-N 1 0 265.361 0.206 50 0 CCAARO CN(Cc1nncn1C)C(=O)CCC[NH+]1CCCC1 ZINC000670462942 545236724 /nfs/dbraw/zinc/23/67/24/545236724.db2.gz JUZZUHXKOPYHLI-UHFFFAOYSA-N 1 0 265.361 0.650 50 0 CCAARO COCC[N@@H+]1CC[C@H](CN(C)c2ncccc2C(N)=O)C1 ZINC000670467801 545236996 /nfs/dbraw/zinc/23/69/96/545236996.db2.gz KKEFSAXNYOPIDT-GFCCVEGCSA-N 1 0 292.383 0.585 50 0 CCAARO COc1nc(NCC[N@@H+]2CCC[C@H](CO)C2)ncc1F ZINC000670471708 545237140 /nfs/dbraw/zinc/23/71/40/545237140.db2.gz QGTKSVXVVNTVGK-JTQLQIEISA-N 1 0 284.335 0.741 50 0 CCAARO COCC[N@@H+]1CC[C@H](C(=O)NCC2(COC)CCC2)C1 ZINC000670471113 545237226 /nfs/dbraw/zinc/23/72/26/545237226.db2.gz JLZQOINCPSZQNY-ZDUSSCGKSA-N 1 0 284.400 0.888 50 0 CCAARO CC(C)(C)OC(=O)N1CC(N2C[C@@H]([NH3+])CC2=O)C1 ZINC000685944052 545871148 /nfs/dbraw/zinc/87/11/48/545871148.db2.gz BJKBPCPSSNEWFW-QMMMGPOBSA-N 1 0 255.318 0.165 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@@H+]1CCCC[C@H]1Cn1cccn1 ZINC000257365333 567927523 /nfs/dbraw/zinc/92/75/23/567927523.db2.gz MDMPEJCURGNABH-LSDHHAIUSA-N 1 0 289.383 0.995 50 0 CCAARO CN(CC[NH+]1CCCCCC1)C(=O)[C@@H]1CCCN1C(N)=O ZINC000952983793 616087474 /nfs/dbraw/zinc/08/74/74/616087474.db2.gz XEQSRKZUFJJYEU-ZDUSSCGKSA-N 1 0 296.415 0.864 50 0 CCAARO Cn1cnnc1SCC(=O)NCC(C)(C)[NH+]1CCCC1 ZINC000952970879 649613058 /nfs/dbraw/zinc/61/30/58/649613058.db2.gz BIRSYSHAMYRGBB-UHFFFAOYSA-N 1 0 297.428 0.898 50 0 CCAARO O=C(NCC1CC[NH+](CCO)CC1)[C@@H]1CC12CC2 ZINC000952968593 649613138 /nfs/dbraw/zinc/61/31/38/649613138.db2.gz MJRFPWRVISUCEW-LBPRGKRZSA-N 1 0 252.358 0.607 50 0 CCAARO Cc1nn(CCO)c(C)c1CNC[C@]1(C)CC[N@@H+](C)C1 ZINC000952978873 649613716 /nfs/dbraw/zinc/61/37/16/649613716.db2.gz UBXRQEHFLVFHGN-HNNXBMFYSA-N 1 0 280.416 0.924 50 0 CCAARO CSCC(=O)N(C)C[C@H]1CCC[N@H+](CCO)C1 ZINC000952971644 649614276 /nfs/dbraw/zinc/61/42/76/649614276.db2.gz HZBZHESZWSVOBP-LLVKDONJSA-N 1 0 260.403 0.512 50 0 CCAARO CC(C)n1cnnc1CCNC(=O)[C@@H](C)[NH+](C)C ZINC000426613680 812921550 /nfs/dbraw/zinc/92/15/50/812921550.db2.gz UKJWURDLHFSLJF-SNVBAGLBSA-N 1 0 253.350 0.468 50 0 CCAARO Cc1nnc(CNC(=O)CCC2CC[NH+](C)CC2)[nH]1 ZINC000426677728 812968826 /nfs/dbraw/zinc/96/88/26/812968826.db2.gz QLHANVQCEKDYHI-UHFFFAOYSA-N 1 0 265.361 0.851 50 0 CCAARO CC(C)N(C(=O)CN1CCC[C@H]([NH2+]CCO)C1)C(C)C ZINC000708535995 819787583 /nfs/dbraw/zinc/78/75/83/819787583.db2.gz VDRGFFKMIDWTSM-AWEZNQCLSA-N 1 0 285.432 0.678 50 0 CCAARO CCOC(C)(C)C(=O)NCC[N@@H+]1CCC[C@H](CO)C1 ZINC000823289042 821514691 /nfs/dbraw/zinc/51/46/91/821514691.db2.gz LMIQMPWKDYQQDN-LBPRGKRZSA-N 1 0 272.389 0.622 50 0 CCAARO O[C@@H]1CCC[N@H+](CCCNc2ccncc2F)C1 ZINC000828627384 821791677 /nfs/dbraw/zinc/79/16/77/821791677.db2.gz JZFLBNAUTUFYBT-LLVKDONJSA-N 1 0 253.321 0.901 50 0 CCAARO Cc1nncn1CC[NH+]1CCC([C@H](C)CO)CC1 ZINC000828652165 821797902 /nfs/dbraw/zinc/79/79/02/821797902.db2.gz SNSHFMASACSMNX-LLVKDONJSA-N 1 0 252.362 0.927 50 0 CCAARO CCc1nccn1C[C@H](C)[NH2+]C1CCN(CCO)CC1 ZINC000828759854 821830496 /nfs/dbraw/zinc/83/04/96/821830496.db2.gz HSRCNYZJRCMTGA-ZDUSSCGKSA-N 1 0 280.416 0.880 50 0 CCAARO O=C1CN(C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)CCN1 ZINC000065435047 822285540 /nfs/dbraw/zinc/28/55/40/822285540.db2.gz XVIOAQZJKQEZFC-QWHCGFSZSA-N 1 0 251.374 0.683 50 0 CCAARO CN(C)C(=O)C[N@@H+]1CCC[C@H](CNC(=O)c2ccoc2)C1 ZINC000952869741 841574020 /nfs/dbraw/zinc/57/40/20/841574020.db2.gz NWRDRHLODXEAFN-GFCCVEGCSA-N 1 0 293.367 0.810 50 0 CCAARO COc1cccc(C)c1C(=O)NC[C@@H](O)C[NH+](C)C ZINC000952871678 841577712 /nfs/dbraw/zinc/57/77/12/841577712.db2.gz AWCIEHAIVKIMPQ-LLVKDONJSA-N 1 0 266.341 0.656 50 0 CCAARO [NH3+]C[C@@H](O)CNC(=O)c1ccc(Br)s1 ZINC000382536964 853850401 /nfs/dbraw/zinc/85/04/01/853850401.db2.gz HNSIYIUWLBXZKZ-RXMQYKEDSA-N 1 0 279.159 0.560 50 0 CCAARO O=C(NC[C@]1(O)CC[NH2+]C1)Nc1cccc(F)c1 ZINC000097910771 230387598 /nfs/dbraw/zinc/38/75/98/230387598.db2.gz CGJFXXAKAXFTRO-LBPRGKRZSA-N 1 0 253.277 0.672 50 0 CCAARO C[C@@H]1CN(C(=O)Cn2nnc3ccccc32)C[C@@H](C)[NH2+]1 ZINC000179158242 230395746 /nfs/dbraw/zinc/39/57/46/230395746.db2.gz WMRDPFVOHXBPPE-GHMZBOCLSA-N 1 0 273.340 0.640 50 0 CCAARO C[C@H](O)C[NH+]1CCC(CN(C)C(=O)NC2CC2)CC1 ZINC000095959777 185043261 /nfs/dbraw/zinc/04/32/61/185043261.db2.gz BJVMYNXPRTYUKX-NSHDSACASA-N 1 0 269.389 0.883 50 0 CCAARO O[C@@H]1C[N@@H+](CCSc2ccc(F)cc2)C[C@@H]1O ZINC000093092138 349524376 /nfs/dbraw/zinc/52/43/76/349524376.db2.gz WEJZRFPZXOJKJJ-TXEJJXNPSA-N 1 0 257.330 0.955 50 0 CCAARO CCc1cccc(-n2nnnc2N2CC[NH2+]CC2)c1 ZINC000096096187 185095782 /nfs/dbraw/zinc/09/57/82/185095782.db2.gz DIERSICGKZQTPF-UHFFFAOYSA-N 1 0 258.329 0.634 50 0 CCAARO CN(C)c1cncc(N2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)n1 ZINC000095373751 349603942 /nfs/dbraw/zinc/60/39/42/349603942.db2.gz UMPUKYOPMXVXGA-FZMZJTMJSA-N 1 0 277.372 0.093 50 0 CCAARO CN(C)c1nc(NCC[N@@H+]2CCC[C@H](CO)C2)ncc1F ZINC000095374331 349604405 /nfs/dbraw/zinc/60/44/05/349604405.db2.gz GUHDCONDVDADER-NSHDSACASA-N 1 0 297.378 0.798 50 0 CCAARO C[C@@H](C1CCN(c2nccc(N)n2)CC1)[NH+]1CCOCC1 ZINC000095382055 349604872 /nfs/dbraw/zinc/60/48/72/349604872.db2.gz FQZUNPIWSHIGQZ-LBPRGKRZSA-N 1 0 291.399 0.996 50 0 CCAARO Cn1cc(C[NH2+][C@H]2CCCCC[C@H]2C(N)=O)cn1 ZINC000097113891 349628632 /nfs/dbraw/zinc/62/86/32/349628632.db2.gz IKTPKQJLOODFED-NEPJUHHUSA-N 1 0 250.346 0.944 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)CC[C@@H]1CCCO1 ZINC000097165424 349631253 /nfs/dbraw/zinc/63/12/53/349631253.db2.gz GQAWOHNOYCVNMA-STQMWFEESA-N 1 0 290.429 0.959 50 0 CCAARO CC(C)n1cnc(S(=O)(=O)NC[C@@H]2CCCC[NH2+]2)c1 ZINC000097234993 349635576 /nfs/dbraw/zinc/63/55/76/349635576.db2.gz WLUKXIRMIXQUMS-NSHDSACASA-N 1 0 286.401 0.884 50 0 CCAARO COc1cccc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)c1OC ZINC000097551233 349643444 /nfs/dbraw/zinc/64/34/44/349643444.db2.gz DCZZYSPIQVQCHX-GHMZBOCLSA-N 1 0 280.324 0.043 50 0 CCAARO Cc1cccc(=O)n1CCC(=O)NCC[NH+]1CCCC1 ZINC000097744940 349646337 /nfs/dbraw/zinc/64/63/37/349646337.db2.gz LAQAAQKCEWTTSB-UHFFFAOYSA-N 1 0 277.368 0.759 50 0 CCAARO COc1cccc(CN2C[C@@H](CO)[C@H]([NH+](C)C)C2)n1 ZINC000253412670 352534139 /nfs/dbraw/zinc/53/41/39/352534139.db2.gz RRPZTMILJUVTPJ-WCQYABFASA-N 1 0 265.357 0.445 50 0 CCAARO COC[C@@H](C)N1CCN(C(=O)CCC2CC[NH2+]CC2)CC1 ZINC000253418618 352534367 /nfs/dbraw/zinc/53/43/67/352534367.db2.gz UDOVPCVLFSNYAR-CQSZACIVSA-N 1 0 297.443 0.945 50 0 CCAARO CC[N@H+]1C[C@H](NS(=O)(=O)[C@@H](C)COC)[C@@H](C)C1 ZINC000107059068 349736007 /nfs/dbraw/zinc/73/60/07/349736007.db2.gz AHFCFONYKFUBAL-DCAQKATOSA-N 1 0 264.391 0.281 50 0 CCAARO CC(C)N1C(=O)N[C@@]2(CC[N@H+](C[C@H]3CCOC3)C2)C1=O ZINC000107503706 349737864 /nfs/dbraw/zinc/73/78/64/349737864.db2.gz PSSLGFGXHQNZHY-BXUZGUMPSA-N 1 0 281.356 0.428 50 0 CCAARO CN(CCCN1CC[NH+](C)CC1)S(=O)(=O)C1(C)CC1 ZINC000253419663 352535038 /nfs/dbraw/zinc/53/50/38/352535038.db2.gz QTSSJCHPZSWCJA-UHFFFAOYSA-N 1 0 289.445 0.438 50 0 CCAARO Cc1ccc(O)c(C[NH2+][C@H](C)CN2CCOCC2)n1 ZINC000112716628 349789428 /nfs/dbraw/zinc/78/94/28/349789428.db2.gz CPQCDOGQYJLRBI-GFCCVEGCSA-N 1 0 265.357 0.906 50 0 CCAARO C1CC1c1nsc(N2CCN([C@@H]3CC[NH2+]C3)CC2)n1 ZINC000261639109 137013653 /nfs/dbraw/zinc/01/36/53/137013653.db2.gz WVXFDIJMJRIVFK-LLVKDONJSA-N 1 0 279.413 0.899 50 0 CCAARO [NH3+]CCc1c[nH]c2ccc(OC[C@H](O)COCCO)cc12 ZINC000001823645 347962475 /nfs/dbraw/zinc/96/24/75/347962475.db2.gz LXOPUQTWMGOMKY-GFCCVEGCSA-N 1 0 294.351 0.418 50 0 biogenic CCAARO CN1CCN(c2ncccc2C(=O)NCC[NH+](C)C)CC1 ZINC000000481267 347948286 /nfs/dbraw/zinc/94/82/86/347948286.db2.gz ZUIFFXQJDHSONU-UHFFFAOYSA-N 1 0 291.399 0.125 50 0 CCAARO CCc1cc(C)cc(OC[C@@H](O)C[NH+](CCO)CCO)c1 ZINC000003151657 347978283 /nfs/dbraw/zinc/97/82/83/347978283.db2.gz MGYMDJPUFOICDN-HNNXBMFYSA-N 1 0 297.395 0.584 50 0 CCAARO Cc1cc(NC(=O)CCN2CC[NH+](C)CC2)no1 ZINC000019848459 348071973 /nfs/dbraw/zinc/07/19/73/348071973.db2.gz AFPYSRQAKCHWKH-UHFFFAOYSA-N 1 0 252.318 0.559 50 0 CCAARO COc1ccc(N2C(=O)C[C@@H]([NH2+]CCCO)C2=O)cc1 ZINC000020057949 348075986 /nfs/dbraw/zinc/07/59/86/348075986.db2.gz KNINRNFXFDTOFG-GFCCVEGCSA-N 1 0 278.308 0.299 50 0 CCAARO O=c1cc(CN2CC[NH2+]CC2)nc2sccn21 ZINC000019230078 348058925 /nfs/dbraw/zinc/05/89/25/348058925.db2.gz AJUYJZMIDWFGQL-UHFFFAOYSA-N 1 0 250.327 0.161 50 0 CCAARO CN(C)C(=O)[C@@H]1CCC[N@@H+]1Cc1ccc(C(N)=O)cc1 ZINC000027567330 348100647 /nfs/dbraw/zinc/10/06/47/348100647.db2.gz VVVJJZBMLKHQKY-ZDUSSCGKSA-N 1 0 275.352 0.838 50 0 CCAARO CNC(=O)NC(=O)CC[NH+]1CCN(c2ccccc2)CC1 ZINC000029922504 348116309 /nfs/dbraw/zinc/11/63/09/348116309.db2.gz CWTAKGPLAYGPHB-UHFFFAOYSA-N 1 0 290.367 0.654 50 0 CCAARO C[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)c1ccc(F)cc1F ZINC000037014955 348178655 /nfs/dbraw/zinc/17/86/55/348178655.db2.gz OJACQRSPFAQMLT-DXBFQKDVSA-N 1 0 270.279 0.865 50 0 CCAARO C[C@H]1CN(c2cc(N3CC[NH2+]CC3)ncn2)C[C@H](C)O1 ZINC000038478081 348227298 /nfs/dbraw/zinc/22/72/98/348227298.db2.gz ZQOCAEVYYFOPHX-RYUDHWBXSA-N 1 0 277.372 0.500 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)C2([NH3+])CCCCC2)C1 ZINC000037815215 348209320 /nfs/dbraw/zinc/20/93/20/348209320.db2.gz LYMDMNCBJBTISM-LBPRGKRZSA-N 1 0 267.373 0.775 50 0 CCAARO COCC(=O)NCCC[NH+]1CCN(c2ccccc2)CC1 ZINC000038592732 348228394 /nfs/dbraw/zinc/22/83/94/348228394.db2.gz CMDAUGRZVXYPCY-UHFFFAOYSA-N 1 0 291.395 0.961 50 0 CCAARO CC[NH+](CC)[C@H](C)CNC(=O)[C@H](C)n1cncn1 ZINC000041925450 348261764 /nfs/dbraw/zinc/26/17/64/348261764.db2.gz UQVZIJOWEHURPU-MNOVXSKESA-N 1 0 253.350 0.686 50 0 CCAARO O=c1oc2ccccc2n1CCN1CC[NH+](CCO)CC1 ZINC000042121809 348267283 /nfs/dbraw/zinc/26/72/83/348267283.db2.gz BRYIPOFOEZPDTC-UHFFFAOYSA-N 1 0 291.351 0.204 50 0 CCAARO NS(=O)(=O)c1ccc(CC[NH2+]Cc2ncc[nH]2)cc1 ZINC000042477505 348281187 /nfs/dbraw/zinc/28/11/87/348281187.db2.gz VIHAMDUIEHFAMC-UHFFFAOYSA-N 1 0 280.353 0.389 50 0 CCAARO O=c1c2cc(F)ccc2ncn1C[C@H]1C[NH2+]CCO1 ZINC000042948723 348302058 /nfs/dbraw/zinc/30/20/58/348302058.db2.gz HPDXRMWKVVCVDB-SNVBAGLBSA-N 1 0 263.272 0.524 50 0 CCAARO Cc1ccc(F)c(S(=O)(=O)N[C@@H]2CC[NH2+]C2)c1 ZINC000052093409 348504184 /nfs/dbraw/zinc/50/41/84/348504184.db2.gz DVBFTUXPDVILLK-SECBINFHSA-N 1 0 258.318 0.774 50 0 CCAARO CC(=O)N1CCC[C@@H](C(=O)NC[C@@H](C2CC2)[NH+](C)C)C1 ZINC000055719101 348580405 /nfs/dbraw/zinc/58/04/05/348580405.db2.gz AGGPGOYFIKFZQQ-KGLIPLIRSA-N 1 0 281.400 0.701 50 0 CCAARO CC(=O)N1CCN(C(=O)[C@H]2CCC[C@@H]([NH3+])C2)CC1 ZINC000055086269 348569587 /nfs/dbraw/zinc/56/95/87/348569587.db2.gz QKBWILWORKCPHF-NWDGAFQWSA-N 1 0 253.346 0.195 50 0 CCAARO CCc1ccccc1OCC[N@H+](C)C[C@@H](O)CO ZINC000055120619 348571274 /nfs/dbraw/zinc/57/12/74/348571274.db2.gz MQZQKYPCCNYASW-CYBMUJFWSA-N 1 0 253.342 0.913 50 0 CCAARO CCc1noc(CN2CCC(CC(N)=O)CC2)n1 ZINC000058406392 348626540 /nfs/dbraw/zinc/62/65/40/348626540.db2.gz QPZJAPCDOLISRZ-UHFFFAOYSA-N 1 0 252.318 0.719 50 0 CCAARO CN(C)[C@]1(C[NH2+]CC(=O)Nc2cnccn2)CCSC1 ZINC000065386364 348713000 /nfs/dbraw/zinc/71/30/00/348713000.db2.gz NGSDSGKRQSWVDC-ZDUSSCGKSA-N 1 0 295.412 0.442 50 0 CCAARO CC(C)[NH+]1CCC(C(=O)NCCN2CCNC2=O)CC1 ZINC000065507504 348719713 /nfs/dbraw/zinc/71/97/13/348719713.db2.gz HAHVGOFONOLWSO-UHFFFAOYSA-N 1 0 282.388 0.248 50 0 CCAARO CCOCCO[C@@H](C)C(=O)NC[C@H]1CC[N@H+](C)C1 ZINC000065516451 348720444 /nfs/dbraw/zinc/72/04/44/348720444.db2.gz HIGUVKIQIXCSFY-NWDGAFQWSA-N 1 0 258.362 0.496 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CCCCN1C(=O)CN1CCCC1=O ZINC000063192608 348682650 /nfs/dbraw/zinc/68/26/50/348682650.db2.gz FFENJFJYFRPEJN-QWRGUYRKSA-N 1 0 253.346 0.337 50 0 CCAARO Cc1nnc(NC(=O)NC[C@@H]2C[N@@H+]3CCC[C@H]3CO2)s1 ZINC000064345652 348699201 /nfs/dbraw/zinc/69/92/01/348699201.db2.gz DIGSFBBZWDVKBF-VHSXEESVSA-N 1 0 297.384 0.831 50 0 CCAARO C[C@H](C(=O)N1CCCC1)[N@@H+]1CCC[C@H](C(=O)NC2CC2)C1 ZINC000065251857 348709191 /nfs/dbraw/zinc/70/91/91/348709191.db2.gz RFZJVVCBKUXZJZ-OLZOCXBDSA-N 1 0 293.411 0.988 50 0 CCAARO Cc1cc(CN2CCN(C3CC[NH+](C)CC3)CC2)[nH]n1 ZINC000065288497 348709915 /nfs/dbraw/zinc/70/99/15/348709915.db2.gz AKJZLKYJVBFLOG-UHFFFAOYSA-N 1 0 277.416 0.930 50 0 CCAARO CCSC[C@@H](C)[NH2+]CCN(C)S(C)(=O)=O ZINC000067432606 348774044 /nfs/dbraw/zinc/77/40/44/348774044.db2.gz YIQIOMZDJNOWQS-SECBINFHSA-N 1 0 254.421 0.609 50 0 CCAARO CC[N@@H+]1CCO[C@@H](CCNC(=O)c2cccnc2NC)C1 ZINC000067654892 348780854 /nfs/dbraw/zinc/78/08/54/348780854.db2.gz RTSPYQJTXHPLSI-LBPRGKRZSA-N 1 0 292.383 0.964 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cccnc1 ZINC000067834310 348786793 /nfs/dbraw/zinc/78/67/93/348786793.db2.gz CRTUVMMJFRCHNJ-KGLIPLIRSA-N 1 0 276.384 0.852 50 0 CCAARO O=C(C[NH2+]C1(CO)CCOCC1)Nc1cccc(F)c1 ZINC000069247841 348837710 /nfs/dbraw/zinc/83/77/10/348837710.db2.gz GLAAHUIIFQXCMU-UHFFFAOYSA-N 1 0 282.315 0.895 50 0 CCAARO CCOCCN1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000069627337 348855899 /nfs/dbraw/zinc/85/58/99/348855899.db2.gz QWRZXTMJCHPWOA-UHFFFAOYSA-N 1 0 257.378 0.119 50 0 CCAARO C[NH+](C)C[C@@H]1CN(CCCN2CCCC2=O)CCO1 ZINC000069818998 348862538 /nfs/dbraw/zinc/86/25/38/348862538.db2.gz VJRQYIXLIINLHJ-CYBMUJFWSA-N 1 0 269.389 0.261 50 0 CCAARO CC[NH+](CC)CC(=O)N1CCN(C(=O)C=C(C)C)CC1 ZINC000069900122 348865122 /nfs/dbraw/zinc/86/51/22/348865122.db2.gz OQHLSJMVEDSXSC-UHFFFAOYSA-N 1 0 281.400 0.965 50 0 CCAARO Cc1cnn(CCC(=O)N2CC[NH+](CC(C)(C)O)CC2)c1 ZINC000069948460 348867107 /nfs/dbraw/zinc/86/71/07/348867107.db2.gz XFZRFWCAJMWEMC-UHFFFAOYSA-N 1 0 294.399 0.497 50 0 CCAARO Cc1cnn(CC[NH2+][C@H](C)C(=O)NC[C@H]2CCCO2)c1 ZINC000069951332 348867910 /nfs/dbraw/zinc/86/79/10/348867910.db2.gz XVNNPWRXONBWRW-CHWSQXEVSA-N 1 0 280.372 0.465 50 0 CCAARO Cn1cc(CN2CC[NH+](C[C@H](O)C(C)(C)C)CC2)cn1 ZINC000070007592 348868690 /nfs/dbraw/zinc/86/86/90/348868690.db2.gz MSBUTOHMGKBURK-AWEZNQCLSA-N 1 0 280.416 0.945 50 0 CCAARO Cc1cnn(C[C@@H]2CCC[N@@H+]2C[C@H](O)Cn2cccn2)c1 ZINC000070040159 348869607 /nfs/dbraw/zinc/86/96/07/348869607.db2.gz CWUCRLACRHTBTM-GJZGRUSLSA-N 1 0 289.383 0.914 50 0 CCAARO [NH3+][C@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1 ZINC000071383294 348909368 /nfs/dbraw/zinc/90/93/68/348909368.db2.gz JYIUJTXFRRPARW-NSHDSACASA-N 1 0 263.345 0.241 50 0 CCAARO CN(CC(=O)N[C@@H]1CC[C@@H]([NH3+])C1)Cc1ccccn1 ZINC000071745838 348910032 /nfs/dbraw/zinc/91/00/32/348910032.db2.gz IVKXRXFXKGLJBO-VXGBXAGGSA-N 1 0 262.357 0.509 50 0 CCAARO O=C(C[NH2+]CCn1cccn1)NCc1cccs1 ZINC000072267826 348917993 /nfs/dbraw/zinc/91/79/93/348917993.db2.gz PCSVHTQUADJMAB-UHFFFAOYSA-N 1 0 264.354 0.851 50 0 CCAARO CCOC(=O)C1CC[NH+]([C@@H]2C[C@H](C(=O)OC)C[C@@H]2O)CC1 ZINC000072309017 348921449 /nfs/dbraw/zinc/92/14/49/348921449.db2.gz CPKFIAQAMFUTGG-XQQFMLRXSA-N 1 0 299.367 0.574 50 0 CCAARO Cc1n[nH]c(C)c1NC(=O)C[NH2+]CCn1cccn1 ZINC000075605809 349040739 /nfs/dbraw/zinc/04/07/39/349040739.db2.gz DFTUECIHGCBTEG-UHFFFAOYSA-N 1 0 262.317 0.451 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(C[C@H](O)c2cccc(F)c2)CC1 ZINC000075132653 349024362 /nfs/dbraw/zinc/02/43/62/349024362.db2.gz OOAATVMBLHIVCC-DOMZBBRYSA-N 1 0 282.359 0.858 50 0 CCAARO CNc1nc(NCCCOC)nc(NCCCOC)[nH+]1 ZINC000079099282 349168034 /nfs/dbraw/zinc/16/80/34/349168034.db2.gz DNVUHGVJSJIUAG-UHFFFAOYSA-N 1 0 284.364 0.810 50 0 CCAARO CC(C)[C@H](CNC(=O)N[C@@H](C)c1nncn1C)[NH+](C)C ZINC000089791352 179866790 /nfs/dbraw/zinc/86/67/90/179866790.db2.gz FLHFVFGLLOSFSC-QWRGUYRKSA-N 1 0 282.392 0.762 50 0 CCAARO C[C@H]1CN(C(=O)Cc2nc3ncccn3n2)C[C@H]1[NH+](C)C ZINC000084714302 349325451 /nfs/dbraw/zinc/32/54/51/349325451.db2.gz BAJZCBVSFUHNGM-WDEREUQCSA-N 1 0 288.355 0.075 50 0 CCAARO C[C@@H]([NH2+]C[C@@H]1CCCn2ccnc21)C(=O)N1CCOCC1 ZINC000089420184 349385865 /nfs/dbraw/zinc/38/58/65/349385865.db2.gz IDYRJJKVVFFRFY-OLZOCXBDSA-N 1 0 292.383 0.597 50 0 CCAARO C[N@@H+]1CCN(Cc2ccc3nonc3c2)C[C@H]1CCO ZINC000104467060 186007948 /nfs/dbraw/zinc/00/79/48/186007948.db2.gz ZFMQHSCKYDSYDG-GFCCVEGCSA-N 1 0 276.340 0.721 50 0 CCAARO CC[NH+]1CCN(CC(=O)N2C[C@@H](C)[C@](O)(C(C)C)C2)CC1 ZINC000091635440 180211491 /nfs/dbraw/zinc/21/14/91/180211491.db2.gz XBBGZCHLYIIELO-GDBMZVCRSA-N 1 0 297.443 0.489 50 0 CCAARO CCn1ccnc1C1CCN(C(=O)C[NH2+]C)CC1 ZINC000091872930 180278133 /nfs/dbraw/zinc/27/81/33/180278133.db2.gz FFXBHJGUHSLCSO-UHFFFAOYSA-N 1 0 250.346 0.828 50 0 CCAARO C[NH+](C)[C@H]1CN(C(=O)CCCn2cnnn2)C[C@@H]1C1CC1 ZINC000091893962 180282388 /nfs/dbraw/zinc/28/23/88/180282388.db2.gz LEMZEVMYIKOQLZ-OLZOCXBDSA-N 1 0 292.387 0.252 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1CCCOCc1ccccc1 ZINC000092062329 180314906 /nfs/dbraw/zinc/31/49/06/180314906.db2.gz DHCNZGLQTWOTMA-CABCVRRESA-N 1 0 291.395 0.741 50 0 CCAARO CCOC[C@@H](O)CNc1nc(N)[nH+]c(CC)c1C ZINC000092078292 180318562 /nfs/dbraw/zinc/31/85/62/180318562.db2.gz RHAIJTLBCDHJIB-VIFPVBQESA-N 1 0 254.334 0.739 50 0 CCAARO CCOC(=O)[C@@]1(NC(=O)OC(C)(C)C)CC[NH2+]C1 ZINC000142972681 350457984 /nfs/dbraw/zinc/45/79/84/350457984.db2.gz AUDBMFULIIGUKI-GFCCVEGCSA-N 1 0 258.318 0.806 50 0 CCAARO CCC[N@H+](CCO)CC(=O)N[C@H](C(=O)OC)[C@H](C)CC ZINC000106819411 186138190 /nfs/dbraw/zinc/13/81/90/186138190.db2.gz NTBXNJVQSDTMML-YPMHNXCESA-N 1 0 288.388 0.395 50 0 CCAARO COC[C@H](C)C(=O)N1CCN(C[C@@H]2CCCC[N@@H+]2C)CC1 ZINC000107281719 186165668 /nfs/dbraw/zinc/16/56/68/186165668.db2.gz PBYVGFWACLTPJG-GJZGRUSLSA-N 1 0 297.443 0.897 50 0 CCAARO C[C@@H]1CN(C(=O)CCc2cnn(C)c2)C[C@H](C)[NH2+]1 ZINC000153941667 350568875 /nfs/dbraw/zinc/56/88/75/350568875.db2.gz QIFVNBMZCLKRMP-PHIMTYICSA-N 1 0 250.346 0.562 50 0 CCAARO OCCOCCN1CC[N@H+](Cc2ccccc2)C[C@H](O)C1 ZINC000108262450 186209825 /nfs/dbraw/zinc/20/98/25/186209825.db2.gz OAKNBBSDJKQBOD-MRXNPFEDSA-N 1 0 294.395 0.174 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)NC[C@H]2CCCO2)CC1 ZINC000108535464 186222157 /nfs/dbraw/zinc/22/21/57/186222157.db2.gz RYVYWRNWJFJEKE-CQSZACIVSA-N 1 0 299.415 0.823 50 0 CCAARO NC(=O)[C@@H]1CCC[C@H]1[NH2+]CCOCC(F)(F)F ZINC000170089212 350842014 /nfs/dbraw/zinc/84/20/14/350842014.db2.gz VPHDCUQNSZLQKK-HTQZYQBOSA-N 1 0 254.252 0.809 50 0 CCAARO CC[N@@H+]1CCC[C@H](CNS(=O)(=O)C[C@@H](C)OC)C1 ZINC000170620324 350849283 /nfs/dbraw/zinc/84/92/83/350849283.db2.gz RFUUNSGVMDZQJO-VXGBXAGGSA-N 1 0 278.418 0.673 50 0 CCAARO CO[C@H]1CN(S(=O)(=O)CC[NH+]2CCCC2)CC[C@@H]1C ZINC000170619200 350849317 /nfs/dbraw/zinc/84/93/17/350849317.db2.gz LUDVPGKCSVBMFU-STQMWFEESA-N 1 0 290.429 0.769 50 0 CCAARO CCOC(=O)[C@@H]1[C@H]([NH3+])CCN1C(=O)OC(C)(C)C ZINC000170689175 350852859 /nfs/dbraw/zinc/85/28/59/350852859.db2.gz OPTQHFDIQOZOIL-BDAKNGLRSA-N 1 0 258.318 0.886 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)N[C@@H]1C[NH2+]CC[C@@H]1C ZINC000193406429 351826796 /nfs/dbraw/zinc/82/67/96/351826796.db2.gz FCBCVFWLGWWMKD-OIBJUYFYSA-N 1 0 273.358 0.568 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)c(F)c1 ZINC000123593464 187099854 /nfs/dbraw/zinc/09/98/54/187099854.db2.gz HWHZEAHTGBTIQH-SECBINFHSA-N 1 0 258.318 0.856 50 0 CCAARO CCOC[C@@H](O)C[N@@H+]1CCC[C@@H](C(=O)N2CCCC2)C1 ZINC000195530243 351918706 /nfs/dbraw/zinc/91/87/06/351918706.db2.gz WGCZQURPWKONMU-KGLIPLIRSA-N 1 0 284.400 0.718 50 0 CCAARO CN(C)c1ncc(C[N@@H+]2CCC[C@](O)(CO)CC2)cn1 ZINC000215803166 351937633 /nfs/dbraw/zinc/93/76/33/351937633.db2.gz OPGGIIJQUABMFF-CQSZACIVSA-N 1 0 280.372 0.252 50 0 CCAARO Cc1nc(N)sc1C(=O)N[C@H]1C[C@H]2C[N@H+](C)CCN2C1 ZINC000215723171 351937703 /nfs/dbraw/zinc/93/77/03/351937703.db2.gz VBEPWUUMYBEPOV-UWVGGRQHSA-N 1 0 295.412 0.152 50 0 CCAARO CC(=O)N[C@@H]1CCN(Cc2cnc(N(C)C)nc2)C1 ZINC000216456310 351941966 /nfs/dbraw/zinc/94/19/66/351941966.db2.gz OBENJBTWMHSJAV-GFCCVEGCSA-N 1 0 263.345 0.253 50 0 CCAARO Cc1ncc(C(=O)NCCC23CCC[NH+]2CCC3)c(=O)[nH]1 ZINC000220188980 351971906 /nfs/dbraw/zinc/97/19/06/351971906.db2.gz MGGSVIJLTWEJIT-UHFFFAOYSA-N 1 0 290.367 0.827 50 0 CCAARO CCN(Cc1nc(COC)no1)C(=O)C[NH+]1CCCC1 ZINC000222887488 351983990 /nfs/dbraw/zinc/98/39/90/351983990.db2.gz GYXCGNRDCLFYQU-UHFFFAOYSA-N 1 0 282.344 0.660 50 0 CCAARO COC(=O)c1scc(C)c1S(=O)(=O)NCCC[NH3+] ZINC000226473571 352028629 /nfs/dbraw/zinc/02/86/29/352028629.db2.gz LLLSYLYPIFFPNR-UHFFFAOYSA-N 1 0 292.382 0.470 50 0 CCAARO O=C(CCn1cncn1)N[C@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000229384013 352090750 /nfs/dbraw/zinc/09/07/50/352090750.db2.gz BHKDSUSDBPDRFN-RYUDHWBXSA-N 1 0 263.345 0.411 50 0 CCAARO Cc1cnn([C@H](C)[C@H](C)[NH2+]C[C@@H](O)Cn2cccn2)c1 ZINC000229570196 352092123 /nfs/dbraw/zinc/09/21/23/352092123.db2.gz NPQYCHNJWLJQMF-BFHYXJOUSA-N 1 0 277.372 0.988 50 0 CCAARO CCOCC[N@H+]1C[C@H](N2CCN(C(C)=O)CC2)[C@@H](C)C1 ZINC000229828517 352097012 /nfs/dbraw/zinc/09/70/12/352097012.db2.gz IRXACTSQYVDPOE-ZFWWWQNUSA-N 1 0 283.416 0.507 50 0 CCAARO CC(=O)NC[C@@H]1CN(C(=O)[C@@H]([NH3+])c2ccccc2)CCO1 ZINC000236661210 352203730 /nfs/dbraw/zinc/20/37/30/352203730.db2.gz TXVLJVPANTVLFW-KGLIPLIRSA-N 1 0 291.351 0.050 50 0 CCAARO C[C@@H]1CN(Cc2ccccc2CNC(=O)C[NH3+])C[C@H](C)O1 ZINC000237684460 352278821 /nfs/dbraw/zinc/27/88/21/352278821.db2.gz UTXRFQHXSRULKT-BETUJISGSA-N 1 0 291.395 0.871 50 0 CCAARO Cn1cc([C@]2(C)CN(C(=O)[C@@H]3CCCC[NH2+]3)CCO2)cn1 ZINC000237713360 352279761 /nfs/dbraw/zinc/27/97/61/352279761.db2.gz AXLZDFUKMWSYDO-ZFWWWQNUSA-N 1 0 292.383 0.636 50 0 CCAARO C[C@]1(C(=O)N2CCC[C@H](Cn3cncn3)C2)CC[NH2+]C1 ZINC000237795060 352283863 /nfs/dbraw/zinc/28/38/63/352283863.db2.gz QCXCURUMPZDKTI-JSGCOSHPSA-N 1 0 277.372 0.516 50 0 CCAARO Nc1nc(NCCCCCO)cc([C@H]2C[C@@H]([NH3+])C2)n1 ZINC000241081875 352304697 /nfs/dbraw/zinc/30/46/97/352304697.db2.gz YRVJKWDZBJNGAZ-AOOOYVTPSA-N 1 0 265.361 0.838 50 0 CCAARO Cc1cc(N2CCO[C@@H](CN(C)CC(N)=O)C2)cc[nH+]1 ZINC000241588313 352305546 /nfs/dbraw/zinc/30/55/46/352305546.db2.gz PBWLBELLEMTNLG-ZDUSSCGKSA-N 1 0 278.356 0.012 50 0 CCAARO CC[N@@H+]1CC[C@H]2[C@@H](C1)OCCN2C(=O)Cc1cccnc1 ZINC000241930367 352306327 /nfs/dbraw/zinc/30/63/27/352306327.db2.gz UHZZPRIZOPDDDA-LSDHHAIUSA-N 1 0 289.379 0.946 50 0 CCAARO Cc1nc(S(=O)(=O)N2CC[N@@H+]3CCC[C@H]3C2)cn1C ZINC000247555378 352420128 /nfs/dbraw/zinc/42/01/28/352420128.db2.gz QPZKDULYRGKGDP-NSHDSACASA-N 1 0 284.385 0.197 50 0 CCAARO CC[N@H+](C1CN(C(=O)c2ccnn2C)C1)C1CCOCC1 ZINC000257183704 352550153 /nfs/dbraw/zinc/55/01/53/352550153.db2.gz SGFGLDOAJHZYIX-UHFFFAOYSA-N 1 0 292.383 0.745 50 0 CCAARO Cc1nc(CCN(C)C(=O)[C@@H]([NH3+])C(C)(C)C)no1 ZINC000252495867 352517738 /nfs/dbraw/zinc/51/77/38/352517738.db2.gz PDGUCGKDJHTSIQ-SNVBAGLBSA-N 1 0 254.334 0.752 50 0 CCAARO CCOC(C[N@@H+]1C[C@@H]2OCCN(C)[C@H]2C1)OCC ZINC000253369298 352531084 /nfs/dbraw/zinc/53/10/84/352531084.db2.gz ASAGKKBKOXBURC-RYUDHWBXSA-N 1 0 258.362 0.400 50 0 CCAARO Cc1cc(C[N@@H+]2C[C@@H](CO)[C@H](c3nc(C)no3)C2)n(C)n1 ZINC000253401052 352532653 /nfs/dbraw/zinc/53/26/53/352532653.db2.gz FIIKFCCLFVMKJA-WCQYABFASA-N 1 0 291.355 0.628 50 0 CCAARO CC(C)COCC[N@@H+]1CC[C@H]2OCC(=O)N[C@@H]2C1 ZINC000253398460 352532953 /nfs/dbraw/zinc/53/29/53/352532953.db2.gz QUQJPSSGSHAIFK-VXGBXAGGSA-N 1 0 256.346 0.248 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@@H]2C[N@H+](C)C[C@H]2C)cc1 ZINC000257366042 352553643 /nfs/dbraw/zinc/55/36/43/352553643.db2.gz HIYKZRVWISFJLU-ZWNOBZJWSA-N 1 0 284.381 0.924 50 0 CCAARO C[C@@H]([NH3+])C(=O)N(C)CC(C)(C)CN1CCOCC1 ZINC000157954348 188349267 /nfs/dbraw/zinc/34/92/67/188349267.db2.gz IQMAREJKTBBOPO-LLVKDONJSA-N 1 0 257.378 0.150 50 0 CCAARO CCn1nc(CO)c2c1CC[N@H+](C[C@@H]1CCOC1)C2 ZINC000299780600 354051793 /nfs/dbraw/zinc/05/17/93/354051793.db2.gz SWKFHUBDJAYZSY-NSHDSACASA-N 1 0 265.357 0.790 50 0 CCAARO CCOc1cccc(OCC[N@@H+]2CC[C@](O)(CO)C2)c1 ZINC000299792162 354053880 /nfs/dbraw/zinc/05/38/80/354053880.db2.gz DRQGRNGCRRASHE-OAHLLOKOSA-N 1 0 281.352 0.893 50 0 CCAARO CC(C)[C@@H]1[NH2+]CC[C@H]1C(=O)N1CCN(C(=O)N(C)C)CC1 ZINC000336004343 355071061 /nfs/dbraw/zinc/07/10/61/355071061.db2.gz YFDGHEXJEYPWDD-OLZOCXBDSA-N 1 0 296.415 0.446 50 0 CCAARO C[NH+](C)CC(=O)N[C@H]1CCc2nnc(C3CC3)n2CC1 ZINC000409420179 358111538 /nfs/dbraw/zinc/11/15/38/358111538.db2.gz CAQWMCFJEMEBAH-NSHDSACASA-N 1 0 277.372 0.538 50 0 CCAARO O=C([O-])C[C@@H]1CC[NH2+]C[C@@H]1CC[NH+]1CCC(O)CC1 ZINC000067870500 304076769 /nfs/dbraw/zinc/07/67/69/304076769.db2.gz ZJCIRXKOZUQVHA-RYUDHWBXSA-N 1 0 270.373 0.534 50 0 biogenic,in-vitro CCAARO COCCCCN1CCN(C(=O)[C@]2(C)CC[N@H+](C)C2)CC1 ZINC000584888572 359227833 /nfs/dbraw/zinc/22/78/33/359227833.db2.gz QWGOELNNAHJJGK-MRXNPFEDSA-N 1 0 297.443 0.899 50 0 CCAARO Cc1nonc1CNC(=O)C[C@@H]1C[N@H+](C(C)C)CCO1 ZINC000584888036 359228178 /nfs/dbraw/zinc/22/81/78/359228178.db2.gz UYCRGAZBBAFRLA-LLVKDONJSA-N 1 0 282.344 0.494 50 0 CCAARO CCOC(=O)N1CC[C@@H]([NH2+]CCc2nc(C)cc(=O)[nH]2)C1 ZINC000584889466 359229334 /nfs/dbraw/zinc/22/93/34/359229334.db2.gz GENJYFNKPLKWFB-LLVKDONJSA-N 1 0 294.355 0.854 50 0 CCAARO C[NH+](C)C1CCN(C(=O)[C@H]2CSC(C)(C)C(=O)N2)CC1 ZINC000584891321 359231757 /nfs/dbraw/zinc/23/17/57/359231757.db2.gz KQPJBUHESCTUDC-LLVKDONJSA-N 1 0 299.440 0.549 50 0 CCAARO O=c1c2nccnc2ncn1CC[N@H+]1CCCC[C@@H]1CO ZINC000584894971 359235992 /nfs/dbraw/zinc/23/59/92/359235992.db2.gz NIWHBRKAMYJJEB-LLVKDONJSA-N 1 0 289.339 0.033 50 0 CCAARO O=C(C1CCCCCC1)N1C[C@H](O)[C@@H](N2CCOCC2)C1 ZINC000584902448 359242870 /nfs/dbraw/zinc/24/28/70/359242870.db2.gz FAEWJBHYIVQEPK-GJZGRUSLSA-N 1 0 296.411 0.861 50 0 CCAARO CN(C)C(=O)[C@@H]1C[N@@H+](C2Cc3ccccc3C2)CCO1 ZINC000584902208 359243058 /nfs/dbraw/zinc/24/30/58/359243058.db2.gz DSNGHAQXGGDWGZ-HNNXBMFYSA-N 1 0 274.364 0.943 50 0 CCAARO CC(=O)N1CCO[C@@H](CNc2cc(C)[nH+]c(C)c2)C1 ZINC000584902211 359243106 /nfs/dbraw/zinc/24/31/06/359243106.db2.gz GTADCPFWYKKTCY-AWEZNQCLSA-N 1 0 263.341 0.780 50 0 CCAARO O=C(N[C@@H]1C[NH2+]CC[C@H]1CO)OCc1ccccc1 ZINC000584904629 359245119 /nfs/dbraw/zinc/24/51/19/359245119.db2.gz PPUYMKVLQPLGDY-QWHCGFSZSA-N 1 0 264.325 0.883 50 0 CCAARO CN(CC[N@H+](C)C1CCCC1)C(=O)CSCC(N)=O ZINC000584884247 359222470 /nfs/dbraw/zinc/22/24/70/359222470.db2.gz QKOACRYHTGXWLF-UHFFFAOYSA-N 1 0 287.429 0.538 50 0 CCAARO CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)OC(=O)N2[C@@H]1CC[NH2+]C1 ZINC000584883225 359222548 /nfs/dbraw/zinc/22/25/48/359222548.db2.gz LLSFMUDMFIAXRO-MXWKQRLJSA-N 1 0 297.355 0.788 50 0 CCAARO CCCC[C@H](NC(=O)c1ccc(CC[NH3+])cc1)C(N)=O ZINC000584884097 359222706 /nfs/dbraw/zinc/22/27/06/359222706.db2.gz HPOFRCSXEPBGAP-ZDUSSCGKSA-N 1 0 277.368 0.962 50 0 CCAARO COc1ccccc1[C@@H](O)CNC(=O)[C@H]1CCC[NH2+]C1 ZINC000178029788 189086835 /nfs/dbraw/zinc/08/68/35/189086835.db2.gz QKZIJNKNCKXAMA-AAEUAGOBSA-N 1 0 278.352 0.844 50 0 CCAARO O=C(NC[C@H]1CCC[NH2+]1)c1ccccc1Cn1cncn1 ZINC000178781471 189145504 /nfs/dbraw/zinc/14/55/04/189145504.db2.gz UXMSFNYOEBTVNU-CYBMUJFWSA-N 1 0 285.351 0.808 50 0 CCAARO COC(=O)[C@@H]1CCCCC[C@@H]1[NH2+][C@H]1CCN(C)C1=O ZINC000253370578 283987508 /nfs/dbraw/zinc/98/75/08/283987508.db2.gz SOKVCMFCGARFLR-WOPDTQHZSA-N 1 0 268.357 0.929 50 0 CCAARO CC(C)([NH3+])CNS(=O)(=O)Cc1cccc(F)c1 ZINC000225479209 189753880 /nfs/dbraw/zinc/75/38/80/189753880.db2.gz NWWOPTSRAQSBRM-UHFFFAOYSA-N 1 0 260.334 0.982 50 0 CCAARO O=C(N[C@@H]1COC2(C1)CC[NH2+]CC2)c1cnccn1 ZINC000215116526 284126600 /nfs/dbraw/zinc/12/66/00/284126600.db2.gz RMAKCHURQRFJKR-JTQLQIEISA-N 1 0 262.313 0.118 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](C(=O)N2CCC[C@@H](Cn3cncn3)C2)C1 ZINC000237934520 189893942 /nfs/dbraw/zinc/89/39/42/189893942.db2.gz VQOHVSJYNIFELU-JHJVBQTASA-N 1 0 277.372 0.644 50 0 CCAARO O=c1[nH]ccn1CC[NH+]1CCC(Oc2ncccn2)CC1 ZINC000244691832 189909368 /nfs/dbraw/zinc/90/93/68/189909368.db2.gz JJXABNXNRKEBBO-UHFFFAOYSA-N 1 0 289.339 0.510 50 0 CCAARO Cc1ccnn1CCN1CC[N@H+](CC2CC2)[C@H](CCO)C1 ZINC000244787855 189911981 /nfs/dbraw/zinc/91/19/81/189911981.db2.gz QEWAUWOUIJEOKX-MRXNPFEDSA-N 1 0 292.427 0.970 50 0 CCAARO CN1C[C@@H](C(=O)N2CCCC[C@@H]2C[NH+](C)C)CC1=O ZINC000065464035 284541035 /nfs/dbraw/zinc/54/10/35/284541035.db2.gz LIOYUKCOUYNTKV-NWDGAFQWSA-N 1 0 267.373 0.407 50 0 CCAARO O=C(NC[C@@H](O)c1ccccc1Cl)[C@H]1C[NH2+]CCO1 ZINC000151447894 256858683 /nfs/dbraw/zinc/85/86/83/256858683.db2.gz DQXGSVPTYVVZMO-VXGBXAGGSA-N 1 0 284.743 0.478 50 0 CCAARO Cc1ncc(C(=O)N2C[C@@H]3CCC[NH2+][C@@H]3C2)c(C)n1 ZINC000096154115 256884932 /nfs/dbraw/zinc/88/49/32/256884932.db2.gz KXHOPJZXNWAFJS-WCQYABFASA-N 1 0 260.341 0.917 50 0 CCAARO C[C@H]1CN(C(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CCO1 ZINC000019489071 388793554 /nfs/dbraw/zinc/79/35/54/388793554.db2.gz OWSVJMZTWRAOHL-FZMZJTMJSA-N 1 0 260.337 0.948 50 0 CCAARO CC(C)C[C@H](CNc1ccc2nnnn2n1)[NH+](C)C ZINC000023887609 388806826 /nfs/dbraw/zinc/80/68/26/388806826.db2.gz XEBWHAPMZHYKAT-SNVBAGLBSA-N 1 0 263.349 0.908 50 0 CCAARO COc1cc2c(cc1OC)CN(C(=O)CC[NH3+])CC2 ZINC000011755231 388773725 /nfs/dbraw/zinc/77/37/25/388773725.db2.gz JGRAQFKMIMYQHK-UHFFFAOYSA-N 1 0 264.325 0.937 50 0 CCAARO [NH3+]C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)s2)CCO1 ZINC000011887592 388776253 /nfs/dbraw/zinc/77/62/53/388776253.db2.gz RAAFYAKEQVNQSZ-SSDOTTSWSA-N 1 0 296.801 0.750 50 0 CCAARO [NH3+]CCC(=O)Nc1cccc(N2CCCCS2(=O)=O)c1 ZINC000011955057 388776858 /nfs/dbraw/zinc/77/68/58/388776858.db2.gz GOEQTLDGZNEYGE-UHFFFAOYSA-N 1 0 297.380 0.904 50 0 CCAARO O=C1N(CC2CC2)CCC[C@]1(O)C[NH+]1CCSCC1 ZINC000012387372 388782478 /nfs/dbraw/zinc/78/24/78/388782478.db2.gz SIDFAXCBHYSCGM-AWEZNQCLSA-N 1 0 284.425 0.799 50 0 CCAARO C[N@@H+]1CC[C@H]2OCCN(C(=O)CCc3ccncn3)[C@H]2C1 ZINC000285991949 388824125 /nfs/dbraw/zinc/82/41/25/388824125.db2.gz YMAXXDMBXUEYDK-UONOGXRCSA-N 1 0 290.367 0.341 50 0 CCAARO O=C(NCCc1cccc(Cl)c1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040832653 388856440 /nfs/dbraw/zinc/85/64/40/388856440.db2.gz JPEQIWXOWMLPEP-NWDGAFQWSA-N 1 0 268.744 0.722 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)[C@H]1CCC(=O)NC1)c1cccs1 ZINC000047718282 388882609 /nfs/dbraw/zinc/88/26/09/388882609.db2.gz NWWWWEXJCCISTC-WDEREUQCSA-N 1 0 295.408 0.993 50 0 CCAARO COCC[N@@H+]1CCCN(C(=O)c2cnccn2)CC1 ZINC000048325743 388889546 /nfs/dbraw/zinc/88/95/46/388889546.db2.gz XYANERGMMYGUOO-UHFFFAOYSA-N 1 0 264.329 0.271 50 0 CCAARO CC(=O)N1CCN(C(=O)[C@H]2CCC[C@H]([NH3+])C2)CC1 ZINC000055086265 388930351 /nfs/dbraw/zinc/93/03/51/388930351.db2.gz QKBWILWORKCPHF-RYUDHWBXSA-N 1 0 253.346 0.195 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000069738507 388951810 /nfs/dbraw/zinc/95/18/10/388951810.db2.gz WXTTZGWOKGJENF-MELADBBJSA-N 1 0 294.399 0.805 50 0 CCAARO CCOC[C@H](O)C[N@H+](C)Cc1cccc(C(N)=O)c1 ZINC000079099765 388993966 /nfs/dbraw/zinc/99/39/66/388993966.db2.gz ZJMSVWSRYDXLRK-CYBMUJFWSA-N 1 0 266.341 0.615 50 0 CCAARO Cc1ccncc1NC(=O)C(=O)NC[C@H](C)[N@H+](C)C1CC1 ZINC000096410755 389060050 /nfs/dbraw/zinc/06/00/50/389060050.db2.gz NNQCYHFYNCHFOA-NSHDSACASA-N 1 0 290.367 0.927 50 0 CCAARO Cc1n[nH]cc1CNC[C@@H](O)C[NH+]1CCCCC1 ZINC000097197313 389067005 /nfs/dbraw/zinc/06/70/05/389067005.db2.gz YZGGNDGRPRHNLI-CYBMUJFWSA-N 1 0 252.362 0.655 50 0 CCAARO CN(C[C@H]1CC[N@H+](C)C1(C)C)C(=O)Cn1cccnc1=O ZINC000097655529 389068174 /nfs/dbraw/zinc/06/81/74/389068174.db2.gz SWALKCZFDFDLCE-GFCCVEGCSA-N 1 0 292.383 0.432 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)N[C@@H]1C[NH2+]CC[C@H]1C ZINC000193406454 389069198 /nfs/dbraw/zinc/06/91/98/389069198.db2.gz FCBCVFWLGWWMKD-GMSGAONNSA-N 1 0 273.358 0.568 50 0 CCAARO CC[N@@H+]1CCC[C@H](Nc2nc3c(cnn3C)c(N)n2)C1 ZINC000302567791 389074620 /nfs/dbraw/zinc/07/46/20/389074620.db2.gz PGSQQCMPFFKEKH-VIFPVBQESA-N 1 0 275.360 0.842 50 0 CCAARO c1cc(N2C[C@@H]3C[N@@H+]4CCCC[C@H]4[C@H]3C2)nn2nnnc12 ZINC000108085486 389098085 /nfs/dbraw/zinc/09/80/85/389098085.db2.gz UUOKFHYIBKLPCE-SRVKXCTJSA-N 1 0 285.355 0.440 50 0 CCAARO O=C1OCCN1CC[N@H+]1CCC[C@H]1[C@@H](O)C(F)(F)F ZINC000222069536 389140775 /nfs/dbraw/zinc/14/07/75/389140775.db2.gz KKBMDBPGXQYASG-DTWKUNHWSA-N 1 0 282.262 0.826 50 0 CCAARO C[C@@H]1C[C@H]([NH3+])CCN1S(=O)(=O)c1cn(C)c(Cl)n1 ZINC000237437205 389189028 /nfs/dbraw/zinc/18/90/28/389189028.db2.gz SQKUTOKAQRDMCQ-HTQZYQBOSA-N 1 0 292.792 0.574 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(C(=O)Cc2ccncc2)[C@@H](C)C1 ZINC000241897404 389202123 /nfs/dbraw/zinc/20/21/23/389202123.db2.gz TYLWOBCBHBVPJA-STQMWFEESA-N 1 0 277.368 0.538 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)[C@H]1CCc2nccn2C1 ZINC000364393596 389261502 /nfs/dbraw/zinc/26/15/02/389261502.db2.gz DIJCQDVKYFYPJK-LBPRGKRZSA-N 1 0 276.384 0.998 50 0 CCAARO COc1ccccc1CN1CCN(C(=O)[C@@H](C)[NH3+])CC1 ZINC000167421157 389446029 /nfs/dbraw/zinc/44/60/29/389446029.db2.gz DRKJVQWUBRPXKR-GFCCVEGCSA-N 1 0 277.368 0.687 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cc(C(C)C)nn1C ZINC000170051444 389455447 /nfs/dbraw/zinc/45/54/47/389455447.db2.gz XSSYGMKIARTHCZ-JQWIXIFHSA-N 1 0 266.345 0.260 50 0 CCAARO C[C@@H]1Cc2cc(S(=O)(=O)NCC[NH3+])cc(Cl)c2O1 ZINC000170050984 389455491 /nfs/dbraw/zinc/45/54/91/389455491.db2.gz IKSQVLMRLIJBGA-SSDOTTSWSA-N 1 0 290.772 0.900 50 0 CCAARO O=C(NCc1cccc(F)c1)NC[C@@]1(O)CCC[NH2+]C1 ZINC000426401626 389665682 /nfs/dbraw/zinc/66/56/82/389665682.db2.gz DVLZPKAFOQLHHZ-CQSZACIVSA-N 1 0 281.331 0.739 50 0 CCAARO Cc1ccc(CNC(=O)N[C@@H]2C[NH2+]C[C@H]2O)cc1C ZINC000426420122 389666363 /nfs/dbraw/zinc/66/63/63/389666363.db2.gz OBOVSZDUSHKNJT-CHWSQXEVSA-N 1 0 263.341 0.435 50 0 CCAARO COc1ncc(C(=O)NCC[N@@H+]2CCCC[C@@H]2CO)cn1 ZINC000426489735 389669245 /nfs/dbraw/zinc/66/92/45/389669245.db2.gz YECKVHSIDQCTQH-GFCCVEGCSA-N 1 0 294.355 0.062 50 0 CCAARO O=C(NCc1cccc(F)c1F)NC[C@@H]1CC[NH2+]C[C@H]1O ZINC000426485750 389669445 /nfs/dbraw/zinc/66/94/45/389669445.db2.gz MYFSRVHEHOTMKV-JOYOIKCWSA-N 1 0 299.321 0.734 50 0 CCAARO O[C@@]1(C[NH+]2CCCC2)CCCN(Cc2ncc[nH]2)C1 ZINC000077485444 285344837 /nfs/dbraw/zinc/34/48/37/285344837.db2.gz HZXUXGUOWYPMBZ-CQSZACIVSA-N 1 0 264.373 0.832 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CC(=O)NCCn1cncn1 ZINC000426618119 389674437 /nfs/dbraw/zinc/67/44/37/389674437.db2.gz KTBFAMATKYBKLY-LLVKDONJSA-N 1 0 251.334 0.269 50 0 CCAARO O=C(Cn1nccc1[C@H]1CCC[NH2+]C1)N1CC=CC1 ZINC000426641347 389675355 /nfs/dbraw/zinc/67/53/55/389675355.db2.gz ITYFBDVBMLAPPV-LBPRGKRZSA-N 1 0 260.341 0.749 50 0 CCAARO Cc1nccn1-c1ccc(NC(=O)[C@H]2C[C@@H](O)C[NH2+]2)cn1 ZINC000037005303 260062087 /nfs/dbraw/zinc/06/20/87/260062087.db2.gz FHTLSFBHKNXLKP-VXGBXAGGSA-N 1 0 287.323 0.237 50 0 CCAARO Cc1cnc(C(=O)N2C[C@H]3CC[N@@H+](C)[C@H]3C2)c(O)c1 ZINC000570921522 390724425 /nfs/dbraw/zinc/72/44/25/390724425.db2.gz QZOAQBUYEBAIKG-MNOVXSKESA-N 1 0 261.325 0.872 50 0 CCAARO C[C@H]1C[C@@H](NC(=O)c2csc(CN)n2)C[N@@H+]1C1CC1 ZINC000237534929 131039193 /nfs/dbraw/zinc/03/91/93/131039193.db2.gz KAAHBIRPANVUOL-DTWKUNHWSA-N 1 0 280.397 0.957 50 0 CCAARO O=c1[nH]nc2ccc(N3CCN(c4cc[nH+]cc4)CC3)nn21 ZINC000089794293 135061048 /nfs/dbraw/zinc/06/10/48/135061048.db2.gz GCQPIFVVMHTQIN-UHFFFAOYSA-N 1 0 297.322 0.139 50 0 CCAARO Cc1cc(N2CCC[C@@H](N3CCCC3=O)C2)nc(N)[nH+]1 ZINC000092077153 135075207 /nfs/dbraw/zinc/07/52/07/135075207.db2.gz JISOWJJRKYTOFI-LLVKDONJSA-N 1 0 275.356 0.958 50 0 CCAARO C[C@@H]([NH2+]CCCS(=O)(=O)N(C)C)[C@H](C)n1cccn1 ZINC000071882074 287026245 /nfs/dbraw/zinc/02/62/45/287026245.db2.gz KPWMLSADVVEVNU-NEPJUHHUSA-N 1 0 288.417 0.704 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)NCC(F)(F)F)C[C@@H]1C ZINC000071864192 287094720 /nfs/dbraw/zinc/09/47/20/287094720.db2.gz GQDBNXNPKKRQBF-VHSXEESVSA-N 1 0 297.321 0.052 50 0 CCAARO Nc1nonc1C(=O)NCC[NH2+]Cc1cccs1 ZINC000002862149 169837990 /nfs/dbraw/zinc/83/79/90/169837990.db2.gz YHDZVYYPARUXOF-UHFFFAOYSA-N 1 0 267.314 0.233 50 0 CCAARO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000004763179 170013433 /nfs/dbraw/zinc/01/34/33/170013433.db2.gz YUUGKJGNJNCMLU-XDTLVQLUSA-N 1 0 293.367 0.278 50 0 CCAARO COc1cc(OC)cc(C(=O)N2CC[NH2+]CC2)c1 ZINC000005061176 170062501 /nfs/dbraw/zinc/06/25/01/170062501.db2.gz YHDXJIYVDCHDIX-UHFFFAOYSA-N 1 0 250.298 0.749 50 0 CCAARO CC[C@H](CO)[NH2+]Cc1ccc(OCC(N)=O)cc1 ZINC000005078334 170064473 /nfs/dbraw/zinc/06/44/73/170064473.db2.gz QRCWNKPBMWAEAE-LLVKDONJSA-N 1 0 252.314 0.411 50 0 CCAARO COc1ccc(C[NH2+][C@@H]2CCS(=O)(=O)C2)cc1OC ZINC000006645487 170221946 /nfs/dbraw/zinc/22/19/46/170221946.db2.gz CWOMZYRDKOKIHC-LLVKDONJSA-N 1 0 285.365 0.981 50 0 CCAARO COc1cccc(C[NH2+]C2CC2)c1OCC(N)=O ZINC000006747448 170239599 /nfs/dbraw/zinc/23/95/99/170239599.db2.gz RAYQHOGJEKYKEA-UHFFFAOYSA-N 1 0 250.298 0.811 50 0 CCAARO CCn1nccc1CNC[C@]1(O)CCC[N@H+](C)C1 ZINC000046087388 411640312 /nfs/dbraw/zinc/64/03/12/411640312.db2.gz RATZBNVZFSMVJG-CYBMUJFWSA-N 1 0 252.362 0.449 50 0 CCAARO Cc1nc(N)sc1C(=O)NCC[N@@H+]1CCC[C@H](CO)C1 ZINC000584897811 411834492 /nfs/dbraw/zinc/83/44/92/411834492.db2.gz SBIVXCMAQWYHMW-JTQLQIEISA-N 1 0 298.412 0.468 50 0 CCAARO O=S(=O)(NCC[C@H]1CCCC[NH2+]1)N1CCCC1 ZINC000020255709 171110019 /nfs/dbraw/zinc/11/00/19/171110019.db2.gz XWERCDFEUBONHO-LLVKDONJSA-N 1 0 261.391 0.449 50 0 CCAARO O=C(CCN1CC[NH2+]CC1)N1CCc2ccccc21 ZINC000020270090 171126611 /nfs/dbraw/zinc/12/66/11/171126611.db2.gz QYDDORAEIXQHSM-UHFFFAOYSA-N 1 0 259.353 0.871 50 0 CCAARO Cc1ccc(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)cc1 ZINC000020912201 171279016 /nfs/dbraw/zinc/27/90/16/171279016.db2.gz CIKMESDVGDRRQZ-HOTGVXAUSA-N 1 0 276.380 0.872 50 0 CCAARO C[C@H]1C[C@H](C)CN(C(=O)C[NH+]2CCC(C(N)=O)CC2)C1 ZINC000020940549 171281772 /nfs/dbraw/zinc/28/17/72/171281772.db2.gz LABRENKXNOXAQI-RYUDHWBXSA-N 1 0 281.400 0.688 50 0 CCAARO Cc1cccn2c(=O)c(C(=O)NCC[NH+](C)C)cnc12 ZINC000021717372 171320170 /nfs/dbraw/zinc/32/01/70/171320170.db2.gz LNDHMELRWIGLJW-UHFFFAOYSA-N 1 0 274.324 0.294 50 0 CCAARO O=C(NCC[NH2+]CCO)c1nc2ccccc2s1 ZINC000022500793 171389007 /nfs/dbraw/zinc/38/90/07/171389007.db2.gz IQKNKRNASARYSO-UHFFFAOYSA-N 1 0 265.338 0.608 50 0 CCAARO Cc1ccc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1F ZINC000035412878 172184774 /nfs/dbraw/zinc/18/47/74/172184774.db2.gz SCBXCLDKTOBPCG-JQWIXIFHSA-N 1 0 252.289 0.473 50 0 CCAARO NC(=O)C1CCN(C(=O)C[NH+]2CCCCCCC2)CC1 ZINC000040460416 174270142 /nfs/dbraw/zinc/27/01/42/174270142.db2.gz RMUZUUSTWIEPTJ-UHFFFAOYSA-N 1 0 281.400 0.976 50 0 CCAARO CN(CCOc1ccccc1F)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000043709931 175103236 /nfs/dbraw/zinc/10/32/36/175103236.db2.gz LRMSMJPTIILBRD-ZDUSSCGKSA-N 1 0 282.315 0.651 50 0 CCAARO CCS(=O)(=O)Nc1cccc(C(=O)NCC[NH+](C)C)c1 ZINC000044006977 175138084 /nfs/dbraw/zinc/13/80/84/175138084.db2.gz FPQREIIKFWDTQT-UHFFFAOYSA-N 1 0 299.396 0.740 50 0 CCAARO CC[NH+](CC)[C@H](C)CNS(=O)(=O)c1cnn(C)c1 ZINC000044937304 175281595 /nfs/dbraw/zinc/28/15/95/175281595.db2.gz ZEVIUVIFZRKQFQ-SNVBAGLBSA-N 1 0 274.390 0.429 50 0 CCAARO CN1N=C(C(=O)NCC[NH+]2CCCCC2)CCC1=O ZINC000044940164 175282107 /nfs/dbraw/zinc/28/21/07/175282107.db2.gz OSYGIXHIYISQRI-UHFFFAOYSA-N 1 0 266.345 0.197 50 0 CCAARO [NH3+][C@@H]1CCN(c2nc(-c3ccccc3)cc(=O)[nH]2)C1 ZINC000045946967 175387984 /nfs/dbraw/zinc/38/79/84/175387984.db2.gz ZPMSFMPNZSODFI-LLVKDONJSA-N 1 0 256.309 0.974 50 0 CCAARO NC(=O)c1ccnc(N2CC[C@@]3(C2)CCC[NH2+]C3)c1 ZINC000067696083 175785192 /nfs/dbraw/zinc/78/51/92/175785192.db2.gz YGIDSZOWRCYEAY-AWEZNQCLSA-N 1 0 260.341 0.760 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@@H]2C[NH2+]CC[C@H]2C)cc1 ZINC000071413118 176158786 /nfs/dbraw/zinc/15/87/86/176158786.db2.gz PBYYQMZFYOTTCN-ZWNOBZJWSA-N 1 0 284.381 0.972 50 0 CCAARO O=C(CSc1nc[nH]n1)N1CCC2(CC[NH2+]CC2)CC1 ZINC000071759402 176261227 /nfs/dbraw/zinc/26/12/27/176261227.db2.gz WCKHYXZYSYDDMK-UHFFFAOYSA-N 1 0 295.412 0.889 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(C[C@H](O)c2ccc(F)cc2)CC1 ZINC000071877137 176286581 /nfs/dbraw/zinc/28/65/81/176286581.db2.gz BMLRLFOBCJYRPG-DOMZBBRYSA-N 1 0 282.359 0.858 50 0 CCAARO CC1CCN(C(=O)C[NH2+]CCn2cccn2)CC1 ZINC000071879248 176287242 /nfs/dbraw/zinc/28/72/42/176287242.db2.gz HBLCAZIMJDTHOE-UHFFFAOYSA-N 1 0 250.346 0.731 50 0 CCAARO CC[C@@H]1CCCC[N@@H+]1CCNS(=O)(=O)CCOC ZINC000071904736 176295589 /nfs/dbraw/zinc/29/55/89/176295589.db2.gz XSWONDGBLFRQBF-GFCCVEGCSA-N 1 0 278.418 0.817 50 0 CCAARO O=C(NC[C@@H]1C[NH2+]CCOC1)NC1CCCCC1 ZINC000072135193 176322099 /nfs/dbraw/zinc/32/20/99/176322099.db2.gz YUPCYYUZAHLKKK-NSHDSACASA-N 1 0 255.362 0.854 50 0 CCAARO Cc1nc(CCNC(=O)C[C@H]2COCC[NH2+]2)sc1C ZINC000072135275 176322336 /nfs/dbraw/zinc/32/23/36/176322336.db2.gz XFVASJIGDCALBE-NSHDSACASA-N 1 0 283.397 0.797 50 0 CCAARO [NH3+][C@@H]1CC[C@@H]1NC(=O)COCc1nc2cc(F)ccc2[nH]1 ZINC000072151817 176327472 /nfs/dbraw/zinc/32/74/72/176327472.db2.gz MIYWUVQHVIHOKE-ZJUUUORDSA-N 1 0 292.314 0.825 50 0 CCAARO O=C(C[C@H]1COCC[NH2+]1)Nc1ccc2c(c1)OCC(=O)N2 ZINC000072164330 176330381 /nfs/dbraw/zinc/33/03/81/176330381.db2.gz DQIBEYDHCGJWBY-JTQLQIEISA-N 1 0 291.307 0.335 50 0 CCAARO O=C(C[C@@H]1COCC[NH2+]1)Nc1ccc2c(c1)OCC(=O)N2 ZINC000072164329 176330709 /nfs/dbraw/zinc/33/07/09/176330709.db2.gz DQIBEYDHCGJWBY-SNVBAGLBSA-N 1 0 291.307 0.335 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+][C@@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000072267741 176352428 /nfs/dbraw/zinc/35/24/28/176352428.db2.gz DGOIHVVPGDBIPA-AGIUHOORSA-N 1 0 280.372 0.545 50 0 CCAARO Cc1cc2c(ncn(C[C@@H]3C[NH2+]CCO3)c2=O)s1 ZINC000032587262 544419901 /nfs/dbraw/zinc/41/99/01/544419901.db2.gz AVIUTSXITPODLK-VIFPVBQESA-N 1 0 265.338 0.755 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cc(F)ccc1C ZINC000062666688 544446007 /nfs/dbraw/zinc/44/60/07/544446007.db2.gz ZHJZFRHGNNFMHZ-RYUDHWBXSA-N 1 0 252.289 0.851 50 0 CCAARO CC(C)[C@H]1CN(C(=O)CCn2cncn2)C[C@@H]1[NH3+] ZINC000091493294 544526352 /nfs/dbraw/zinc/52/63/52/544526352.db2.gz WYYDYNNNHMCHCM-MNOVXSKESA-N 1 0 251.334 0.110 50 0 CCAARO Cc1nccn1-c1ccc(NC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cn1 ZINC000037005300 260062223 /nfs/dbraw/zinc/06/22/23/260062223.db2.gz FHTLSFBHKNXLKP-RYUDHWBXSA-N 1 0 287.323 0.237 50 0 CCAARO CN(C)c1ncc(-c2cncnc2)c([C@H]2C[NH2+]CCO2)n1 ZINC000072343431 276897330 /nfs/dbraw/zinc/89/73/30/276897330.db2.gz GMYWPBYSFVFNIY-GFCCVEGCSA-N 1 0 286.339 0.661 50 0 CCAARO C[N@@H+]1CCC[C@H]1C(=O)N1CCCN(c2cccnn2)CC1 ZINC000071871678 277075250 /nfs/dbraw/zinc/07/52/50/277075250.db2.gz CZBBHKYGODLKSG-ZDUSSCGKSA-N 1 0 289.383 0.610 50 0 CCAARO COCC[N@H+](C)[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1O ZINC000238364389 277214071 /nfs/dbraw/zinc/21/40/71/277214071.db2.gz KCEOYIKLPJZNAT-QWRGUYRKSA-N 1 0 274.361 0.545 50 0 CCAARO Cc1cc2n(n1)C[C@@H](C[NH2+][C@H]1CCS(=O)(=O)C1)CN2 ZINC000058298027 278762506 /nfs/dbraw/zinc/76/25/06/278762506.db2.gz SOLIHLRKQAMULD-QWRGUYRKSA-N 1 0 284.385 0.010 50 0 CCAARO Cc1noc(C[N@@H+]2CC[C@@]3(C2)CCCN(CCO)C3=O)n1 ZINC000091738589 279253176 /nfs/dbraw/zinc/25/31/76/279253176.db2.gz BAVFWSNHBBKVIJ-CQSZACIVSA-N 1 0 294.355 0.185 50 0 CCAARO CC(C)[C@H](O)CC[NH2+][C@H]1CCC[C@@H]1S(C)(=O)=O ZINC000097033366 280345534 /nfs/dbraw/zinc/34/55/34/280345534.db2.gz YXYYEXWTJVOPOY-TUAOUCFPSA-N 1 0 263.403 0.949 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CCCC[C@@H]2C[NH3+])[C@@H](C)CO1 ZINC000226733750 288232280 /nfs/dbraw/zinc/23/22/80/288232280.db2.gz QSKUOZOORMNDGQ-QJPTWQEYSA-N 1 0 291.417 0.154 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCC[C@H]2C[NH3+])C[C@H](C)O1 ZINC000251739727 288236680 /nfs/dbraw/zinc/23/66/80/288236680.db2.gz RFGAOBSGOQOVEK-WHOHXGKFSA-N 1 0 291.417 0.057 50 0 CCAARO [NH3+]C1(C(=O)N2CCO[C@@H]([C@H]3CCCO3)C2)CCCC1 ZINC000178195387 303354689 /nfs/dbraw/zinc/35/46/89/303354689.db2.gz WTZMBAUMIAKKDO-VXGBXAGGSA-N 1 0 268.357 0.664 50 0 CCAARO O=C(NCCN1CCCOC1=O)[C@@H]1CCC[NH2+]CC1 ZINC000534582472 328312383 /nfs/dbraw/zinc/31/23/83/328312383.db2.gz XSMRCSTUDGVYDQ-LLVKDONJSA-N 1 0 269.345 0.335 50 0 CCAARO CCc1cc(Sc2nnc(C[NH3+])n2C)nc(N(C)C)n1 ZINC000534587141 328315819 /nfs/dbraw/zinc/31/58/19/328315819.db2.gz DPYPSTXXRIEWNB-UHFFFAOYSA-N 1 0 293.400 0.843 50 0 CCAARO Cc1ccc(OCCS(=O)(=O)N2CC[C@@H]([NH3+])C2)cc1 ZINC000534591504 328318384 /nfs/dbraw/zinc/31/83/84/328318384.db2.gz HMGTYIDUNMOTLW-GFCCVEGCSA-N 1 0 284.381 0.737 50 0 CCAARO O=S(=O)(CCOc1ccccc1)NC1CC[NH2+]CC1 ZINC000534588360 328316562 /nfs/dbraw/zinc/31/65/62/328316562.db2.gz QNDSPGDQEGHYSK-UHFFFAOYSA-N 1 0 284.381 0.737 50 0 CCAARO CCC[C@@H](CNc1ncc(F)c(NC)n1)[NH+](C)C ZINC000534590051 328317827 /nfs/dbraw/zinc/31/78/27/328317827.db2.gz RZMHIOHQOFUAJQ-VIFPVBQESA-N 1 0 255.341 0.643 50 0 CCAARO CN1CC[NH+](CCC(=O)NCc2cccc(CO)c2)CC1 ZINC000534640205 328335886 /nfs/dbraw/zinc/33/58/86/328335886.db2.gz TYEXPUWPHHPKNT-UHFFFAOYSA-N 1 0 291.395 0.433 50 0 CCAARO CCOc1ccnc(N2CCO[C@@H](CC[NH3+])C2)n1 ZINC000534641436 328336331 /nfs/dbraw/zinc/33/63/31/328336331.db2.gz PNCPIJCMTKKNQP-JTQLQIEISA-N 1 0 252.318 0.429 50 0 CCAARO CSc1nc(C(=O)N[C@H]2C[NH2+]CC[C@H]2O)cs1 ZINC000534650508 328336774 /nfs/dbraw/zinc/33/67/74/328336774.db2.gz POAGHVFXIPEIHM-POYBYMJQSA-N 1 0 273.383 0.318 50 0 CCAARO Cc1cc(=O)c(C(=O)N2CCC[C@H](CC[NH3+])C2)cn1C ZINC000534655121 328339353 /nfs/dbraw/zinc/33/93/53/328339353.db2.gz HFCBQBUVHWSUHU-GFCCVEGCSA-N 1 0 277.368 0.895 50 0 CCAARO Cc1cc(=O)c(C(=O)N2CCC(C[NH3+])CC2)cn1C ZINC000534656620 328340194 /nfs/dbraw/zinc/34/01/94/328340194.db2.gz CGRJEQDOLHGURI-UHFFFAOYSA-N 1 0 263.341 0.505 50 0 CCAARO Cc1nonc1CC(=O)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000534667782 328346028 /nfs/dbraw/zinc/34/60/28/328346028.db2.gz BTVPVAFZTMXLNJ-SKWLPYGWSA-N 1 0 262.313 0.129 50 0 CCAARO O=C(CCCc1cccs1)N[C@H]1C[NH2+]CC[C@H]1O ZINC000534668516 328346351 /nfs/dbraw/zinc/34/63/51/328346351.db2.gz SGLPUXWQWOTYHZ-NWDGAFQWSA-N 1 0 268.382 0.910 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CCC([C@H](O)C(F)(F)F)CC1 ZINC000195554391 327163421 /nfs/dbraw/zinc/16/34/21/327163421.db2.gz AGQLRGJTNKELIU-UWVGGRQHSA-N 1 0 280.290 0.900 50 0 CCAARO [NH3+]CCNS(=O)(=O)c1cnn(-c2ccccc2F)c1 ZINC000195544447 336055940 /nfs/dbraw/zinc/05/59/40/336055940.db2.gz RGLZUJQFKLBEJC-UHFFFAOYSA-N 1 0 284.316 0.248 50 0 CCAARO C[C@@H]1[C@H](C(=O)NC2(CO)CCSCC2)CC[N@@H+]1C ZINC000585089854 545102621 /nfs/dbraw/zinc/10/26/21/545102621.db2.gz OXYNGKLQXKCDDU-GHMZBOCLSA-N 1 0 272.414 0.701 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CN1CCc2c(c(C(N)=O)nn2C)C1 ZINC000670437699 545235055 /nfs/dbraw/zinc/23/50/55/545235055.db2.gz RTCWLNQORXFHAG-LLVKDONJSA-N 1 0 291.399 0.361 50 0 CCAARO CSCCC(=O)N1CCC2(CC1)C(=O)NCCC[N@H+]2C ZINC000670439708 545235140 /nfs/dbraw/zinc/23/51/40/545235140.db2.gz XVLAAJKZMCLQAL-UHFFFAOYSA-N 1 0 299.440 0.552 50 0 CCAARO Cc1nn(CCO)c(C)c1C[N@@H+](C)CC1(C)COC1 ZINC000670448369 545235754 /nfs/dbraw/zinc/23/57/54/545235754.db2.gz IJJQTDAFGGMSJR-UHFFFAOYSA-N 1 0 267.373 0.961 50 0 CCAARO O=c1c2c(cccc2C(F)(F)F)ncn1[C@@H]1C[NH2+]C[C@H]1O ZINC000670448370 545235792 /nfs/dbraw/zinc/23/57/92/545235792.db2.gz JAKDFFPXAIDZAC-NXEZZACHSA-N 1 0 299.252 0.921 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@H]1CO)c1cc[nH]c1 ZINC000670450317 545235840 /nfs/dbraw/zinc/23/58/40/545235840.db2.gz UPSIGCFGZGHTPZ-LBPRGKRZSA-N 1 0 251.330 0.591 50 0 CCAARO OCC[C@@H]1CN(c2ncc(F)cn2)CC[N@@H+]1CC1CC1 ZINC000670448483 545235969 /nfs/dbraw/zinc/23/59/69/545235969.db2.gz NGPDIWPJSNQLEH-CYBMUJFWSA-N 1 0 280.347 0.899 50 0 CCAARO CNC(=O)C[C@H]1CC[N@H+](Cc2cnc(N(C)C)nc2)C1 ZINC000670469502 545237103 /nfs/dbraw/zinc/23/71/03/545237103.db2.gz IDQOUXLDTQEKFY-LLVKDONJSA-N 1 0 277.372 0.501 50 0 CCAARO CCNC(=O)[C@@H]1CCN(C(=O)C[N@H+](C)C2CCCC2)C1 ZINC000670472350 545237210 /nfs/dbraw/zinc/23/72/10/545237210.db2.gz GIIABASPWFNNHX-GFCCVEGCSA-N 1 0 281.400 0.845 50 0 CCAARO CCC1(C(=O)N2CCN([C@@H]3CC[NH2+]C3)CC2)CCOCC1 ZINC000367360239 528987878 /nfs/dbraw/zinc/98/78/78/528987878.db2.gz GEXCBONVMDGUBN-CQSZACIVSA-N 1 0 295.427 0.699 50 0 CCAARO COc1ccnc(N2CC[N@H+](C[C@H](C)O)[C@@H](C)C2)n1 ZINC000252474439 537116841 /nfs/dbraw/zinc/11/68/41/537116841.db2.gz DPWMXEARYIONOI-QWRGUYRKSA-N 1 0 266.345 0.377 50 0 CCAARO COc1cccc(OC2CN(C(=O)[C@H]3C=CC[NH2+]3)C2)c1 ZINC000952971667 617306028 /nfs/dbraw/zinc/30/60/28/617306028.db2.gz OSFXSVYQXXCNFB-CQSZACIVSA-N 1 0 274.320 0.813 50 0 CCAARO Cn1ncc(CN2CC3(CCCC3)OC[C@@H]2C[NH+](C)C)n1 ZINC000877871111 615947863 /nfs/dbraw/zinc/94/78/63/615947863.db2.gz KWOLELVEAGTXTI-AWEZNQCLSA-N 1 0 293.415 0.890 50 0 CCAARO Cc1cnccc1C(=O)N1CC[C@@H](C[NH+](C)C)[C@H](O)C1 ZINC000299776912 625660552 /nfs/dbraw/zinc/66/05/52/625660552.db2.gz ICNAIAHKURCUID-GXTWGEPZSA-N 1 0 277.368 0.775 50 0 CCAARO O=C(NCC[C@H]1CCCCO1)C1=NO[C@]2(C1)CCC[NH2+]C2 ZINC000888096388 631289088 /nfs/dbraw/zinc/28/90/88/631289088.db2.gz FNGCPPXQSBSHHF-DOMZBBRYSA-N 1 0 295.383 0.960 50 0 CCAARO C[C@@H]1CC[NH2+][C@@H](C)[C@@H]1NC(=O)COCc1nccn1C ZINC000888096834 631289435 /nfs/dbraw/zinc/28/94/35/631289435.db2.gz SDXDOKJMCWZGAU-UHIISALHSA-N 1 0 280.372 0.439 50 0 CCAARO Cn1nnc2cc(CN3CC[N@H+](C)[C@@H](CCO)C3)ccc21 ZINC000020868988 651059550 /nfs/dbraw/zinc/05/95/50/651059550.db2.gz UAUCPBZBIQQNDF-ZDUSSCGKSA-N 1 0 289.383 0.467 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CCC(=O)NCCS(C)(=O)=O ZINC000065454476 790415604 /nfs/dbraw/zinc/41/56/04/790415604.db2.gz FNRYQLMMQIIWIE-LLVKDONJSA-N 1 0 276.402 0.412 50 0 CCAARO Cc1nccn1[C@@H](C)C(=O)N[C@@H]1CC(=O)N(C)C1 ZINC000032580871 816364327 /nfs/dbraw/zinc/36/43/27/816364327.db2.gz DENOICSLETVTPQ-WCBMZHEXSA-N 1 0 250.302 0.099 50 0 CCAARO O=C(NCc1csc(-c2cnccn2)n1)[C@@H]1C=CC[NH2+]1 ZINC000820385704 821441055 /nfs/dbraw/zinc/44/10/55/821441055.db2.gz NHUBNTIIUICLNX-JTQLQIEISA-N 1 0 287.348 0.744 50 0 CCAARO CC(C)n1cnnc1CC[NH2+][C@H](C)CS(C)(=O)=O ZINC000821381961 821462629 /nfs/dbraw/zinc/46/26/29/821462629.db2.gz WIMVRYPNMBXQHI-SNVBAGLBSA-N 1 0 274.390 0.424 50 0 CCAARO CCCS(=O)(=O)N1CC[C@H](N2CC[NH+](C)CC2)C1 ZINC000822989320 821502533 /nfs/dbraw/zinc/50/25/33/821502533.db2.gz INRNCQVUVSFIDH-LBPRGKRZSA-N 1 0 275.418 0.048 50 0 CCAARO CCCS(=O)(=O)N1CC[C@@H](N2CC[NH+](C)CC2)C1 ZINC000822989319 821503230 /nfs/dbraw/zinc/50/32/30/821503230.db2.gz INRNCQVUVSFIDH-GFCCVEGCSA-N 1 0 275.418 0.048 50 0 CCAARO CCN(CC)C(=O)C1CC[NH+](C[C@H]2COCCO2)CC1 ZINC000823043453 821504082 /nfs/dbraw/zinc/50/40/82/821504082.db2.gz WELXPFPYTDUAAI-AWEZNQCLSA-N 1 0 284.400 0.982 50 0 CCAARO CC[N@@H+]1CCC[C@H](CN2CC[NH+](CCC(=O)[O-])CC2)C1 ZINC000823109861 821508614 /nfs/dbraw/zinc/50/86/14/821508614.db2.gz DCTUPCRJLQKPRH-AWEZNQCLSA-N 1 0 283.416 0.811 50 0 CCAARO CCOC(=O)N1CC[C@H]([NH2+]C2CCS(=O)(=O)CC2)C1 ZINC000823241482 821510802 /nfs/dbraw/zinc/51/08/02/821510802.db2.gz ARAULALDMFOOHG-NSHDSACASA-N 1 0 290.385 0.384 50 0 CCAARO CCS(=O)(=O)NC[C@H](C)[NH2+]CC1(N(C)C)CCCC1 ZINC000823412692 821519554 /nfs/dbraw/zinc/51/95/54/821519554.db2.gz FHIBPJNHAWLIDA-LBPRGKRZSA-N 1 0 291.461 0.778 50 0 CCAARO CC(C)[N@@H+]1CC[C@H](CN(C)CC(=O)N2CCOCC2)C1 ZINC000823676262 821531052 /nfs/dbraw/zinc/53/10/52/821531052.db2.gz PUKKQPGTURGMTL-CQSZACIVSA-N 1 0 283.416 0.507 50 0 CCAARO Cc1ncc(CN2CCC(=O)N(CC[NH+](C)C)CC2)n1C ZINC000823698110 821532106 /nfs/dbraw/zinc/53/21/06/821532106.db2.gz BHNGRYYDGMJPEZ-UHFFFAOYSA-N 1 0 293.415 0.324 50 0 CCAARO Cc1ccc(OCCS(=O)(=O)N[C@@H]2CC[N@@H+](C)C2)cc1 ZINC000823755238 821535653 /nfs/dbraw/zinc/53/56/53/821535653.db2.gz SYMFQZFKPCPKGN-CYBMUJFWSA-N 1 0 298.408 0.997 50 0 CCAARO C[NH+]1CCC(C)(C(=O)NC2CCS(=O)(=O)CC2)CC1 ZINC000823759491 821535838 /nfs/dbraw/zinc/53/58/38/821535838.db2.gz OEHQFPOXQCOLMN-UHFFFAOYSA-N 1 0 288.413 0.412 50 0 CCAARO C[NH+](C)[C@H]1CCN(S(=O)(=O)CC2CCCC2)C[C@@H]1O ZINC000823730011 821537358 /nfs/dbraw/zinc/53/73/58/821537358.db2.gz AXYZGWHOYNPKEY-STQMWFEESA-N 1 0 290.429 0.503 50 0 CCAARO CC(C)C1(CNS(=O)(=O)N2CCN(C)CC2)CC1 ZINC000823791318 821541246 /nfs/dbraw/zinc/54/12/46/821541246.db2.gz ZQCMPTSJJQPTGZ-UHFFFAOYSA-N 1 0 275.418 0.504 50 0 CCAARO COCCN(C)CC(=O)N(C)C[C@@H]1CCC[N@H+](C)C1 ZINC000824405756 821630163 /nfs/dbraw/zinc/63/01/63/821630163.db2.gz UYUQMRUOPGJNLI-CYBMUJFWSA-N 1 0 271.405 0.365 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)[C@@H](C)Cn1cncn1 ZINC000827628033 821685806 /nfs/dbraw/zinc/68/58/06/821685806.db2.gz LBYIDZFFYKDUNV-LBPRGKRZSA-N 1 0 288.355 0.268 50 0 CCAARO C[C@H](C[NH+]1CCCC1)C(=O)N1CCCNC(=O)C1 ZINC000828308670 821758200 /nfs/dbraw/zinc/75/82/00/821758200.db2.gz CPYHEKWQTPDUCS-LLVKDONJSA-N 1 0 253.346 0.067 50 0 CCAARO CNC(=O)c1ccnc(NCC[N@@H+]2CCC[C@H](CO)C2)c1 ZINC000828711073 821813130 /nfs/dbraw/zinc/81/31/30/821813130.db2.gz BALQYQDTTXADNM-LBPRGKRZSA-N 1 0 292.383 0.557 50 0 CCAARO O=S(=O)(CC1CCCC1)NC[C@@H]1CC[NH2+]C[C@H]1O ZINC000828866664 821838761 /nfs/dbraw/zinc/83/87/61/821838761.db2.gz HLBXXNIHBLDAHF-NWDGAFQWSA-N 1 0 276.402 0.066 50 0 CCAARO COc1ccc(-n2c(C[NH3+])n[nH]c2=O)c(OC)c1 ZINC000065375890 822203790 /nfs/dbraw/zinc/20/37/90/822203790.db2.gz LOJLHAIYDXLAQH-UHFFFAOYSA-N 1 0 250.258 0.037 50 0 CCAARO O=c1ccc(C2CC2)nn1CC1C[NH+]([C@H]2CCC[C@H]2O)C1 ZINC000585602732 840934789 /nfs/dbraw/zinc/93/47/89/840934789.db2.gz NYRACYZRVLGELL-LSDHHAIUSA-N 1 0 289.379 0.966 50 0 CCAARO O=c1cc(NCCC[N@H+]2CCC[C@@H](O)C2)nc[nH]1 ZINC000952874127 841579459 /nfs/dbraw/zinc/57/94/59/841579459.db2.gz WXWQGXSLZPEIEY-SNVBAGLBSA-N 1 0 252.318 0.441 50 0 CCAARO CCO[C@@H]1C[C@@H](N(C)C(=O)C2([NH3+])CC(O)C2)C1(C)C ZINC000952882462 841586805 /nfs/dbraw/zinc/58/68/05/841586805.db2.gz FTLPFPQQBIIQDK-JXRVJTEKSA-N 1 0 270.373 0.501 50 0 CCAARO CCO[C@@H]1C[C@H](N(C)C(=O)C2([NH3+])CC(O)C2)C1(C)C ZINC000952882028 841587923 /nfs/dbraw/zinc/58/79/23/841587923.db2.gz FTLPFPQQBIIQDK-DUEVMTECSA-N 1 0 270.373 0.501 50 0 CCAARO COCCn1cncc1CN1CC[C@](O)(C[NH+](C)C)C1 ZINC000072151899 854028684 /nfs/dbraw/zinc/02/86/84/854028684.db2.gz PIDSZQKBZBQNAM-AWEZNQCLSA-N 1 0 282.388 0.028 50 0 CCAARO Cc1noc(C)c1CCN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000077456323 854769306 /nfs/dbraw/zinc/76/93/06/854769306.db2.gz YQUXAMBAGWVSLR-UHFFFAOYSA-N 1 0 292.339 0.508 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)NC[C@H](C1CC1)[NH+](C)C ZINC000095953211 185040559 /nfs/dbraw/zinc/04/05/59/185040559.db2.gz KAJPHYKSWBNZIB-LLVKDONJSA-N 1 0 287.385 0.910 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)Cc1ccc(F)cc1F ZINC000095067556 349584649 /nfs/dbraw/zinc/58/46/49/349584649.db2.gz UXYHHIFZLPFOQQ-RYUDHWBXSA-N 1 0 270.279 0.610 50 0 CCAARO c1c(COCc2ccccc2)nnn1C[C@H]1C[NH2+]CCO1 ZINC000095370632 349603802 /nfs/dbraw/zinc/60/38/02/349603802.db2.gz QZSPVNGJLCSLOA-OAHLLOKOSA-N 1 0 288.351 0.983 50 0 CCAARO O=C(CCCc1cn[nH]c1)NCC[N@H+]1CCC[C@@H](CO)C1 ZINC000097098833 349628111 /nfs/dbraw/zinc/62/81/11/349628111.db2.gz BUCROBCBJBZCHR-CQSZACIVSA-N 1 0 294.399 0.553 50 0 CCAARO Cc1c[nH]c(CN2CC[C@@H](N3CC[NH+](C)CC3)C2)n1 ZINC000097137033 349630384 /nfs/dbraw/zinc/63/03/84/349630384.db2.gz AQWFLKKXZBDAFY-CYBMUJFWSA-N 1 0 263.389 0.540 50 0 CCAARO CC(C)([NH2+]CC(N)=O)C(=O)NCC1CCCCC1 ZINC000097230481 349635896 /nfs/dbraw/zinc/63/58/96/349635896.db2.gz LLRHBVLYVPBVFJ-UHFFFAOYSA-N 1 0 255.362 0.536 50 0 CCAARO COC[C@H](O)CN1CCC([NH2+][C@H]2CCCSC2)CC1 ZINC000097370856 349638513 /nfs/dbraw/zinc/63/85/13/349638513.db2.gz OEBYMHODFMGVNQ-UONOGXRCSA-N 1 0 288.457 0.943 50 0 CCAARO Cc1nc[nH]c1C(=O)N1CCN(C)C2(CC[NH2+]CC2)C1 ZINC000097638003 349645424 /nfs/dbraw/zinc/64/54/24/349645424.db2.gz ADIGBNGEJURZJX-UHFFFAOYSA-N 1 0 277.372 0.228 50 0 CCAARO CC[N@H+](Cc1cccc(OCC(N)=O)c1)[C@H]1COC[C@@H]1O ZINC000097674228 349645495 /nfs/dbraw/zinc/64/54/95/349645495.db2.gz JHXDWCLZLANPJG-KBPBESRZSA-N 1 0 294.351 0.132 50 0 CCAARO CN1CC[N@H+](CCc2ccc(F)cc2)C[C@H](O)C1 ZINC000097756389 349646787 /nfs/dbraw/zinc/64/67/87/349646787.db2.gz YNKHFWIGOKSBGC-CQSZACIVSA-N 1 0 252.333 0.977 50 0 CCAARO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O ZINC000100808908 349659116 /nfs/dbraw/zinc/65/91/16/349659116.db2.gz YUUGKJGNJNCMLU-BIMULSAOSA-N 1 0 293.367 0.278 50 0 CCAARO O[C@]1(CNCCC2=CSC3=NCCCN23)CC[NH2+]C1 ZINC000101964322 349673842 /nfs/dbraw/zinc/67/38/42/349673842.db2.gz UPXVURUMLMPJQZ-ZDUSSCGKSA-N 1 0 282.413 0.340 50 0 CCAARO C[C@H]1C(=O)NCCN1C(=O)C[C@@H]([NH3+])c1ccccc1 ZINC000104136678 349709135 /nfs/dbraw/zinc/70/91/35/349709135.db2.gz DODBYKOKOIJMOJ-CMPLNLGQSA-N 1 0 261.325 0.423 50 0 CCAARO CNC(=O)c1cncc(/C=C\C(=O)N2CC[NH2+][C@H](C)C2)c1 ZINC000493760104 529953490 /nfs/dbraw/zinc/95/34/90/529953490.db2.gz TXUYXNRUNUYMKM-DLRQAJBASA-N 1 0 288.351 0.275 50 0 CCAARO COC[C@H](O)C[N@@H+]1CC[C@@H](Cc2cnn(C)c2)C1 ZINC000127294641 187295078 /nfs/dbraw/zinc/29/50/78/187295078.db2.gz AHYYEUWEQZTTEW-WCQYABFASA-N 1 0 253.346 0.292 50 0 CCAARO O=S(=O)(CC[NH2+]Cc1cc[nH]c1)N1CCSCC1 ZINC000086253265 179255623 /nfs/dbraw/zinc/25/56/23/179255623.db2.gz SJLVOAQIIIFZJF-UHFFFAOYSA-N 1 0 289.426 0.483 50 0 CCAARO C[C@H]([NH3+])CC(=O)N1CCC(Cc2nccn2C)CC1 ZINC000261848520 137022461 /nfs/dbraw/zinc/02/24/61/137022461.db2.gz MJIBHSGHRTUXQB-NSHDSACASA-N 1 0 264.373 0.939 50 0 CCAARO CN1C(=O)C[C@H]([NH2+]Cc2ccc3c(c2)OCO3)C1=O ZINC000000049269 347937205 /nfs/dbraw/zinc/93/72/05/347937205.db2.gz JXTAMOLJHDFRAZ-VIFPVBQESA-N 1 0 262.265 0.262 50 0 CCAARO CC1CC[NH+](C[C@@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 ZINC000000787188 347951417 /nfs/dbraw/zinc/95/14/17/347951417.db2.gz VZRHVKVZLPIBBS-LLVKDONJSA-N 1 0 283.372 0.410 50 0 CCAARO COc1ccccc1-n1cnnc1SCC[NH2+]CCO ZINC000003305615 347980864 /nfs/dbraw/zinc/98/08/64/347980864.db2.gz AYODXMNBXXQFAB-UHFFFAOYSA-N 1 0 294.380 0.950 50 0 CCAARO CCOC(=O)N1CCC([NH+]2CCN(C)CC2)CC1 ZINC000019635970 348065742 /nfs/dbraw/zinc/06/57/42/348065742.db2.gz NXOOFCUKZSAVMS-UHFFFAOYSA-N 1 0 255.362 0.855 50 0 CCAARO C[NH+]1CCN(C[C@@H](O)COc2ccccc2)CC1 ZINC000019805901 348070848 /nfs/dbraw/zinc/07/08/48/348070848.db2.gz STFMPAUQEZXGJC-CYBMUJFWSA-N 1 0 250.342 0.674 50 0 CCAARO COC[C@H](C)[NH2+]Cc1ccc(OCC(N)=O)cc1 ZINC000019904467 348073746 /nfs/dbraw/zinc/07/37/46/348073746.db2.gz DEOKPCVRRFZDSM-JTQLQIEISA-N 1 0 252.314 0.675 50 0 CCAARO C[NH+](C)C1(C(=O)NCCCO)Cc2ccccc2C1 ZINC000014962940 348037863 /nfs/dbraw/zinc/03/78/63/348037863.db2.gz DEISGAMYAATOTI-UHFFFAOYSA-N 1 0 262.353 0.584 50 0 CCAARO CCN(CC)C(=O)c1cccnc1N1CC[NH2+]CC1 ZINC000019015141 348058036 /nfs/dbraw/zinc/05/80/36/348058036.db2.gz LAONYVZIPXACSZ-UHFFFAOYSA-N 1 0 262.357 0.973 50 0 CCAARO O=C(NC[C@@H]1CCCO1)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000034679207 348151213 /nfs/dbraw/zinc/15/12/13/348151213.db2.gz FSPXOBSQJVYQGR-KBPBESRZSA-N 1 0 260.337 0.996 50 0 CCAARO O=S1(=O)C[C@H]2[C@@H](C1)[NH2+]CCN2Cc1ccccc1 ZINC000034924539 348152157 /nfs/dbraw/zinc/15/21/57/348152157.db2.gz PWKCCELQNORXKT-OLZOCXBDSA-N 1 0 266.366 0.257 50 0 CCAARO COCc1cccc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000038011004 348222841 /nfs/dbraw/zinc/22/28/41/348222841.db2.gz DDHBGFATWPTVMP-CHWSQXEVSA-N 1 0 264.325 0.172 50 0 CCAARO O=C(Nc1ccccc1-n1cncn1)[C@@H]1CCC[NH2+]1 ZINC000037027657 348181649 /nfs/dbraw/zinc/18/16/49/348181649.db2.gz JMRUDTXVSOANNO-NSHDSACASA-N 1 0 257.297 0.958 50 0 CCAARO Cc1ccccc1C[C@H](C)NC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037767127 348202384 /nfs/dbraw/zinc/20/23/84/348202384.db2.gz MDDQXSPSXYZJQL-FPMFFAJLSA-N 1 0 262.353 0.765 50 0 CCAARO CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037801067 348205164 /nfs/dbraw/zinc/20/51/64/348205164.db2.gz FSXGOXITCZUACM-NWDGAFQWSA-N 1 0 292.335 0.487 50 0 CCAARO COc1ccccc1OCCN(C)C(=O)[C@@H](C)[NH3+] ZINC000041322270 348251516 /nfs/dbraw/zinc/25/15/16/348251516.db2.gz IERMYOZYELIGKW-SNVBAGLBSA-N 1 0 252.314 0.880 50 0 CCAARO CN1CC[NH+](CCCCNC(=O)c2cnccn2)CC1 ZINC000041362436 348252314 /nfs/dbraw/zinc/25/23/14/348252314.db2.gz XGUOZSGCDCBYGL-UHFFFAOYSA-N 1 0 277.372 0.234 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)CNC(=O)C(C)(C)C ZINC000041975050 348263192 /nfs/dbraw/zinc/26/31/92/348263192.db2.gz IIKQQADHQMXUKD-LLVKDONJSA-N 1 0 269.389 0.749 50 0 CCAARO CC(=O)N(C)CC(=O)N[C@@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000046997390 348368888 /nfs/dbraw/zinc/36/88/88/348368888.db2.gz XILCCUSNFPKDJS-VXGBXAGGSA-N 1 0 253.346 0.208 50 0 CCAARO Cc1nn2c3ccccc3nc2n(CC[NH+](C)C)c1=O ZINC000051325921 348488398 /nfs/dbraw/zinc/48/83/98/348488398.db2.gz NFFOVOUOORLTAE-UHFFFAOYSA-N 1 0 271.324 0.914 50 0 CCAARO COC(=O)CCCNC(=O)C[N@@H+]1CCC[C@H]1CCCO ZINC000052761906 348513728 /nfs/dbraw/zinc/51/37/28/348513728.db2.gz PQWNWWSRFQGYPJ-LBPRGKRZSA-N 1 0 286.372 0.293 50 0 CCAARO C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1CCC[C@H]([NH3+])C1 ZINC000055088778 348569589 /nfs/dbraw/zinc/56/95/89/348569589.db2.gz BOPFGNTUINZERI-WYUUTHIRSA-N 1 0 267.373 0.616 50 0 CCAARO C(NC1=[NH+]CCCN1)C1(N2CCOCC2)CCCCC1 ZINC000058289335 348624798 /nfs/dbraw/zinc/62/47/98/348624798.db2.gz AUCJHOJKGDPDNX-UHFFFAOYSA-N 1 0 280.416 0.960 50 0 CCAARO CC(=O)NCCC(=O)NCC(C)(C)[NH+]1CCCC1 ZINC000062364345 348668560 /nfs/dbraw/zinc/66/85/60/348668560.db2.gz FNHHSPULTNFFOZ-UHFFFAOYSA-N 1 0 255.362 0.503 50 0 CCAARO CCN1C[C@H](C(=O)NCC[N@@H+]2CCCC[C@H]2C)CC1=O ZINC000060524397 348645113 /nfs/dbraw/zinc/64/51/13/348645113.db2.gz KWUAOYYOHFRLKX-CHWSQXEVSA-N 1 0 281.400 0.845 50 0 CCAARO [NH3+][C@@]1(C(=O)[O-])CCN(Cc2cccn2-c2cc[nH+]cc2)C1 ZINC000067772522 348785086 /nfs/dbraw/zinc/78/50/86/348785086.db2.gz LWEAZNXHUOSDQD-HNNXBMFYSA-N 1 0 286.335 0.860 50 0 CCAARO [NH3+][C@H]1CN[C@H](C(=O)NCc2ccc3c(c2)OCCCO3)C1 ZINC000067934344 348791018 /nfs/dbraw/zinc/79/10/18/348791018.db2.gz KRYMGKJKHJZKBK-NEPJUHHUSA-N 1 0 291.351 0.153 50 0 CCAARO Cc1cc(NC(=O)C[NH2+][C@H]2CCc3ncnn3C2)no1 ZINC000069628210 348855256 /nfs/dbraw/zinc/85/52/56/348855256.db2.gz UVMDUXQUPWMMHK-VIFPVBQESA-N 1 0 276.300 0.118 50 0 CCAARO C[NH+](C)C[C@@H](Cc1ccccc1)NC(=O)Cn1cncn1 ZINC000069617552 348855870 /nfs/dbraw/zinc/85/58/70/348855870.db2.gz NEKPHEVMWDAZPZ-CQSZACIVSA-N 1 0 287.367 0.567 50 0 CCAARO Cc1cnn(CC[NH2+][C@@H](C)C(=O)NCC(F)(F)F)c1 ZINC000069810271 348862626 /nfs/dbraw/zinc/86/26/26/348862626.db2.gz SODCQIMOAGVWHH-VIFPVBQESA-N 1 0 278.278 0.848 50 0 CCAARO CC[C@H]1CN(CC(=O)N2CCC2)CC[N@@H+]1CCOC ZINC000069840655 348863409 /nfs/dbraw/zinc/86/34/09/348863409.db2.gz QNJRBDRDEKWDNE-ZDUSSCGKSA-N 1 0 269.389 0.261 50 0 CCAARO CCOCCC(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069947370 348867282 /nfs/dbraw/zinc/86/72/82/348867282.db2.gz LGQQTJXQEYOKGE-ZDUSSCGKSA-N 1 0 286.416 0.964 50 0 CCAARO C[NH2+]CC(=O)N1CCN(c2ccc(OC)cc2)C(=O)[C@H]1C ZINC000071777031 348911109 /nfs/dbraw/zinc/91/11/09/348911109.db2.gz HZWLCIDPZDRJDC-LLVKDONJSA-N 1 0 291.351 0.478 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(Cc2nnc(C3CC3)n2C)C[C@@H]1C ZINC000072279676 348919223 /nfs/dbraw/zinc/91/92/23/348919223.db2.gz ANAAIIHXTGGSOM-NWDGAFQWSA-N 1 0 293.415 0.579 50 0 CCAARO O=C(NCc1ccncc1)NC[C@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000072274066 348919258 /nfs/dbraw/zinc/91/92/58/348919258.db2.gz HWNAHFUFOCURPG-KGLIPLIRSA-N 1 0 290.367 0.744 50 0 CCAARO COc1c(C(=O)N2C[C@@H](C)[C@@H]([NH+](C)C)C2)c(C)nn1C ZINC000076051136 349066426 /nfs/dbraw/zinc/06/64/26/349066426.db2.gz KTJLPQWROCNVMQ-KOLCDFICSA-N 1 0 280.372 0.759 50 0 CCAARO CC(=O)NC(C)(C)C(=O)N1C[C@@H](C)[C@H]([NH+](C)C)C1 ZINC000078894845 349158743 /nfs/dbraw/zinc/15/87/43/349158743.db2.gz WKYPNYYQRMSIHS-MWLCHTKSSA-N 1 0 255.362 0.310 50 0 CCAARO CCc1cnc(CN(C)[C@@H]2CC[N@H+](C[C@H](O)COC)C2)o1 ZINC000078899710 349159088 /nfs/dbraw/zinc/15/90/88/349159088.db2.gz RIWOUXFCETYLNJ-OLZOCXBDSA-N 1 0 297.399 0.750 50 0 CCAARO [NH3+][C@H]1CCCCN(c2cc(N3CCC(O)CC3)ncn2)C1 ZINC000082121645 349291303 /nfs/dbraw/zinc/29/13/03/349291303.db2.gz AAJCADLZWMXSFS-LBPRGKRZSA-N 1 0 291.399 0.755 50 0 CCAARO NNc1ccc(C(=O)NCC2CCOCC2)c[nH+]1 ZINC000082545835 349299750 /nfs/dbraw/zinc/29/97/50/349299750.db2.gz FXYGZLQLXKKXRC-UHFFFAOYSA-N 1 0 250.302 0.524 50 0 CCAARO CN1C[C@H]([NH2+][C@H]2CCN(CC(F)(F)F)C2)CCC1=O ZINC000089374915 349383545 /nfs/dbraw/zinc/38/35/45/349383545.db2.gz ORARMQQAROKXDE-ZJUUUORDSA-N 1 0 279.306 0.833 50 0 CCAARO C[NH+](C)C[C@H]1CSCCCN1C(=O)c1ccc(=O)[nH]c1 ZINC000090699651 180027907 /nfs/dbraw/zinc/02/79/07/180027907.db2.gz NSJMINBXRWPJRT-LBPRGKRZSA-N 1 0 295.408 0.884 50 0 CCAARO Cc1ncc(C(=O)N2CC([N@H+]3CCCC[C@@H]3C)C2)c(=O)[nH]1 ZINC000091594526 180201622 /nfs/dbraw/zinc/20/16/22/180201622.db2.gz RFTYTYPYXOFFES-JTQLQIEISA-N 1 0 290.367 0.777 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2ccc(CNC(N)=O)cc2)C1 ZINC000132966986 350321367 /nfs/dbraw/zinc/32/13/67/350321367.db2.gz BHWASKWSZKRVND-CYBMUJFWSA-N 1 0 290.367 0.679 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)Cn2cc(C3CC3)nn2)C1 ZINC000151052373 350491390 /nfs/dbraw/zinc/49/13/90/350491390.db2.gz RYRYGDPIJCJKBT-NSHDSACASA-N 1 0 263.345 0.366 50 0 CCAARO C[C@](NC(=O)C[C@@H]1CCC[NH2+]1)(C(N)=O)c1ccccc1 ZINC000154092395 350574764 /nfs/dbraw/zinc/57/47/64/350574764.db2.gz FOUQGNOPKSPKBC-SWLSCSKDSA-N 1 0 275.352 0.645 50 0 CCAARO CNC(=O)NC(=O)[C@@H](C)[N@@H+]1CCC[C@@H](COC)C1 ZINC000110590992 186303916 /nfs/dbraw/zinc/30/39/16/186303916.db2.gz PNMBIVVECUFCCT-NXEZZACHSA-N 1 0 257.334 0.189 50 0 CCAARO CC[C@H]1C(=O)NCCN1C(=O)C[C@@H]([NH3+])c1ccccc1 ZINC000110689897 186313408 /nfs/dbraw/zinc/31/34/08/186313408.db2.gz VJGKVUAWEFSNPR-OLZOCXBDSA-N 1 0 275.352 0.814 50 0 CCAARO CO[C@@H]1C(=O)N(C2CC[NH2+]CC2)C12CCOCC2 ZINC000169676662 350838169 /nfs/dbraw/zinc/83/81/69/350838169.db2.gz BBHFYCFVIUXXFK-LLVKDONJSA-N 1 0 254.330 0.145 50 0 CCAARO CS(=O)(=O)N(C1CC[NH2+]CC1)C1CCOCC1 ZINC000169676352 350838216 /nfs/dbraw/zinc/83/82/16/350838216.db2.gz FRVPHUAAUVSKOM-UHFFFAOYSA-N 1 0 262.375 0.179 50 0 CCAARO Cc1nnc([C@@H]2C[N@H+](Cc3ccccc3)C[C@H]2C(N)=O)[nH]1 ZINC000169786907 350839863 /nfs/dbraw/zinc/83/98/63/350839863.db2.gz RKWPOYSOZRCFDK-CHWSQXEVSA-N 1 0 285.351 0.814 50 0 CCAARO O=C(c1ccco1)N1C[C@@H](CO)C2(C1)CC[NH2+]CC2 ZINC000169789445 350840785 /nfs/dbraw/zinc/84/07/85/350840785.db2.gz PPRMMVROXPAQBO-NSHDSACASA-N 1 0 264.325 0.714 50 0 CCAARO CC[NH+]1CCN([C@@H](C)CNS(=O)(=O)C2CC2)CC1 ZINC000170603646 350847771 /nfs/dbraw/zinc/84/77/71/350847771.db2.gz ZABGGZWUFQKPPP-NSHDSACASA-N 1 0 275.418 0.094 50 0 CCAARO COc1ccc(C[C@@H](C)C(=O)N[C@@H]2C[NH2+]C[C@@H]2OC)cc1 ZINC000195553990 351918305 /nfs/dbraw/zinc/91/83/05/351918305.db2.gz IOVRUFBFBDISNL-DFBGVHRSSA-N 1 0 292.379 0.977 50 0 CCAARO CN(Cc1ccc2nonc2c1)C(=O)[C@H]1C[NH2+]CCO1 ZINC000215234553 351934607 /nfs/dbraw/zinc/93/46/07/351934607.db2.gz PSPRSQHGXQZKTM-GFCCVEGCSA-N 1 0 276.296 0.170 50 0 CCAARO O=C(Cc1ccc(F)cc1Cl)NC[C@]1(O)CC[NH2+]C1 ZINC000215583115 351937070 /nfs/dbraw/zinc/93/70/70/351937070.db2.gz BFFPZBBCFBBBIV-ZDUSSCGKSA-N 1 0 286.734 0.862 50 0 CCAARO C[N@H+](CCn1ccnc1)CC(C)(C)N1CCOCC1 ZINC000215989555 351938675 /nfs/dbraw/zinc/93/86/75/351938675.db2.gz DIZMTQOBTNGQON-UHFFFAOYSA-N 1 0 266.389 0.926 50 0 CCAARO Cc1cc(C[N@H+]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@@H]3C2)on1 ZINC000216415413 351942506 /nfs/dbraw/zinc/94/25/06/351942506.db2.gz FCCWWHFIYMHFGM-LFSVMHDDSA-N 1 0 252.314 0.547 50 0 CCAARO CN(CCO)c1cc(C2CC([NH3+])C2)nc(C2CC2)n1 ZINC000223576699 351988467 /nfs/dbraw/zinc/98/84/67/351988467.db2.gz OWIZZULGECQSOJ-UHFFFAOYSA-N 1 0 262.357 0.987 50 0 CCAARO C[C@H](O)CN1CCN(S(=O)(=O)c2ccco2)[C@H](C)C1 ZINC000225424036 352004791 /nfs/dbraw/zinc/00/47/91/352004791.db2.gz LAQLPLMQVXULII-MNOVXSKESA-N 1 0 288.369 0.355 50 0 CCAARO COC(=O)[C@H](C)N(C)CC(=O)NC1CC[NH+](C2CC2)CC1 ZINC000225472120 352006181 /nfs/dbraw/zinc/00/61/81/352006181.db2.gz FFAKKKGFXGDPQI-NSHDSACASA-N 1 0 297.399 0.223 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CC[C@H](c2ccccc2)C1 ZINC000227087531 352038236 /nfs/dbraw/zinc/03/82/36/352038236.db2.gz CSVVWRHYVBECOO-MJBXVCDLSA-N 1 0 260.337 0.725 50 0 CCAARO O=c1[nH]ccn1CCN1CCC([N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000244852915 352314815 /nfs/dbraw/zinc/31/48/15/352314815.db2.gz VBRMFSVBGWAHMP-CQSZACIVSA-N 1 0 294.399 0.098 50 0 CCAARO Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H]1CCC[NH2+]C1 ZINC000237747094 352281914 /nfs/dbraw/zinc/28/19/14/352281914.db2.gz LNGOYHJIHMZJKT-MRVPVSSYSA-N 1 0 292.792 0.412 50 0 CCAARO COCC[C@H](C)S(=O)(=O)N[C@@H]1CCC[NH2+]C1 ZINC000240412869 352304173 /nfs/dbraw/zinc/30/41/73/352304173.db2.gz FOLGPBXBBJWGAF-VHSXEESVSA-N 1 0 250.364 0.083 50 0 CCAARO O=C(NC[C@]1(O)CC[NH2+]C1)c1cnc2ccccc2n1 ZINC000240971711 352304862 /nfs/dbraw/zinc/30/48/62/352304862.db2.gz UBQDATHEQITDAZ-AWEZNQCLSA-N 1 0 272.308 0.084 50 0 CCAARO CN(C)CC1([NH2+]C[C@H](O)Cn2cccn2)CCC1 ZINC000242178772 352305685 /nfs/dbraw/zinc/30/56/85/352305685.db2.gz XASQJLAYWIOBMM-LBPRGKRZSA-N 1 0 252.362 0.318 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@@H](CO)C1)c1cscn1 ZINC000243893347 352308715 /nfs/dbraw/zinc/30/87/15/352308715.db2.gz AQCGGGKJSYNLFN-SNVBAGLBSA-N 1 0 269.370 0.577 50 0 CCAARO CCc1c(C)nn(CCNC(=O)[C@H](C)[NH2+]C)c1C ZINC000244619933 352309794 /nfs/dbraw/zinc/30/97/94/352309794.db2.gz FISZHUQWFWKSAO-JTQLQIEISA-N 1 0 252.362 0.786 50 0 CCAARO CC[NH+](CC)CC(=O)NCc1cc(=O)[nH]c(C)n1 ZINC000244723480 352311791 /nfs/dbraw/zinc/31/17/91/352311791.db2.gz MCJXNYBLUQCCRI-UHFFFAOYSA-N 1 0 252.318 0.449 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N[C@H]2CCC[NH2+][C@H]2C)C1 ZINC000246641325 352376326 /nfs/dbraw/zinc/37/63/26/352376326.db2.gz VQHUWJJPTLIVMN-WOPDTQHZSA-N 1 0 275.418 0.693 50 0 CCAARO CCOCC[N@@H+]1CCN([C@H]2CCOC2=O)C[C@H]1CC ZINC000247386962 352412108 /nfs/dbraw/zinc/41/21/08/352412108.db2.gz WQVPUQWRHAFZTK-OLZOCXBDSA-N 1 0 270.373 0.735 50 0 CCAARO CC[N@@H+]1CC[C@H]2[C@@H](C1)OCCN2C(=O)C1=COCCO1 ZINC000252501918 352517375 /nfs/dbraw/zinc/51/73/75/352517375.db2.gz ULLHDUCWSVXUSR-NWDGAFQWSA-N 1 0 282.340 0.196 50 0 CCAARO O=C1O[C@H](CN2CCC3(C2)OCCO3)CC12CC2 ZINC000252500750 352517485 /nfs/dbraw/zinc/51/74/85/352517485.db2.gz TUYNFOJEHAKTNG-JTQLQIEISA-N 1 0 253.298 0.531 50 0 CCAARO CC(=O)N1CCN([C@@H]2C[N@@H+](C[C@H]3CCOC3)C[C@@H]2C)CC1 ZINC000257366112 352553846 /nfs/dbraw/zinc/55/38/46/352553846.db2.gz JWDAVAPNGJKADY-NUEKZKHPSA-N 1 0 295.427 0.507 50 0 CCAARO C[C@H]1OCCN[C@@H]1C(=O)Nc1cnc2c(c1)C[C@@H]([NH3+])CC2 ZINC000262131087 352580665 /nfs/dbraw/zinc/58/06/65/352580665.db2.gz GLWGUFJPBPIRNK-PUYPPJJSSA-N 1 0 290.367 0.213 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)/C=C\c1cncn1C ZINC000606444418 363288820 /nfs/dbraw/zinc/28/88/20/363288820.db2.gz UFKKNLWQWSJENN-SREVYHEPSA-N 1 0 262.357 0.986 50 0 CCAARO C[C@@H]1C[C@H]1N1C[C@@H](NC(=O)C2([NH3+])CCCC2)CC1=O ZINC000299749763 354045460 /nfs/dbraw/zinc/04/54/60/354045460.db2.gz LKYUPSULAPUYCY-OUAUKWLOSA-N 1 0 265.357 0.383 50 0 CCAARO CC(C)[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)[C@H]2CCOC2)C1 ZINC000299754155 354047591 /nfs/dbraw/zinc/04/75/91/354047591.db2.gz HOZIVPJBZDRDDL-GRYCIOLGSA-N 1 0 276.402 0.423 50 0 CCAARO Cc1nn[nH]c1C(=O)NC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000299772617 354049745 /nfs/dbraw/zinc/04/97/45/354049745.db2.gz AMDRVDMWCCDCEJ-GFCCVEGCSA-N 1 0 293.371 0.486 50 0 CCAARO CC(C)(C)c1cc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)[nH]n1 ZINC000299774927 354050367 /nfs/dbraw/zinc/05/03/67/354050367.db2.gz IMHYFNARFCAMEC-ZJUUUORDSA-N 1 0 266.345 0.046 50 0 CCAARO C[NH+](C)CCN1C(=O)CC[C@@H]1CCNC(=O)c1ccn[nH]1 ZINC000299777325 354050412 /nfs/dbraw/zinc/05/04/12/354050412.db2.gz PUKFZWUBSHCXLJ-LLVKDONJSA-N 1 0 293.371 0.082 50 0 CCAARO O=C1NCCN1CC[N@@H+]1CCCN(c2cccnn2)CC1 ZINC000328681950 202007522 /nfs/dbraw/zinc/00/75/22/202007522.db2.gz VIHGBHGPVGZPMF-UHFFFAOYSA-N 1 0 290.371 0.218 50 0 CCAARO C[N@H+](C[C@H]1CCCS(=O)(=O)C1)C1(CO)CCC1 ZINC000332439597 354672218 /nfs/dbraw/zinc/67/22/18/354672218.db2.gz JOHPURUSIQDEMT-LLVKDONJSA-N 1 0 261.387 0.658 50 0 CCAARO Cc1ccc(NC(=O)[C@@H]([NH3+])C2CCOCC2)c(=O)[nH]1 ZINC000423753584 235058725 /nfs/dbraw/zinc/05/87/25/235058725.db2.gz DNQGTKGQOBNINW-NSHDSACASA-N 1 0 265.313 0.788 50 0 CCAARO CNC(=O)c1cccnc1NC[C@H](O)C[NH+]1CCCCC1 ZINC000360952292 138016636 /nfs/dbraw/zinc/01/66/36/138016636.db2.gz YTRJQBMZVWFIPS-LBPRGKRZSA-N 1 0 292.383 0.700 50 0 CCAARO CCCOCc1ccccc1CNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000361958390 138039371 /nfs/dbraw/zinc/03/93/71/138039371.db2.gz YGGRFOHEVQYIOM-GJZGRUSLSA-N 1 0 292.379 0.952 50 0 CCAARO C[C@@H]1C[C@H](C[NH+]2CCC(S(N)(=O)=O)CC2)CCO1 ZINC000408358608 358050423 /nfs/dbraw/zinc/05/04/23/358050423.db2.gz GXEUFFIUJIMYRR-GHMZBOCLSA-N 1 0 276.402 0.554 50 0 CCAARO O=C(NCc1cn2c(n1)SCC2)[C@H]1C=CC[NH2+]1 ZINC000534584483 358546155 /nfs/dbraw/zinc/54/61/55/358546155.db2.gz RJOZBNLDZYLGOK-SECBINFHSA-N 1 0 250.327 0.133 50 0 CCAARO C[NH+](C)CCN1CCN(C(=O)C[C@H]2CCOC2)CCC1=O ZINC000584887048 359226551 /nfs/dbraw/zinc/22/65/51/359226551.db2.gz VUEZATUUBOIGGH-CYBMUJFWSA-N 1 0 297.399 0.036 50 0 CCAARO COCCn1cnnc1[C@H](C)[NH2+]C1CCOCC1 ZINC000584888457 359227576 /nfs/dbraw/zinc/22/75/76/359227576.db2.gz MZMIAKDJSVJODP-JTQLQIEISA-N 1 0 254.334 0.754 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1ncccc1C ZINC000584887699 359227917 /nfs/dbraw/zinc/22/79/17/359227917.db2.gz WWOXINHQFPGFBO-RYUDHWBXSA-N 1 0 263.341 0.839 50 0 CCAARO CN1CCN(C(=O)C2(C)CC[NH+](C)CC2)C[C@H]1CCO ZINC000584889514 359229487 /nfs/dbraw/zinc/22/94/87/359229487.db2.gz JFHIWTYNUVYXNI-CYBMUJFWSA-N 1 0 283.416 0.243 50 0 CCAARO CC(C)[N@@H+]1CCCN(C(=O)CN2CCC[C@H](O)C2)CC1 ZINC000584893523 359234688 /nfs/dbraw/zinc/23/46/88/359234688.db2.gz CARAAGDBMNDVNG-AWEZNQCLSA-N 1 0 283.416 0.386 50 0 CCAARO CSCCC(=O)NCCC[N@@H+]1CCC[C@@H](CO)C1 ZINC000584895703 359236199 /nfs/dbraw/zinc/23/61/99/359236199.db2.gz YHDHZRYDUFRTDI-GFCCVEGCSA-N 1 0 274.430 0.950 50 0 CCAARO CCS(=O)(=O)NC[C@H](C)[NH2+]Cc1cnn(C)c1C ZINC000584900032 359240312 /nfs/dbraw/zinc/24/03/12/359240312.db2.gz MFTWPYWEIWZJAE-VIFPVBQESA-N 1 0 274.390 0.146 50 0 CCAARO Cc1nc[nH]c1C(=O)N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000584885095 359223683 /nfs/dbraw/zinc/22/36/83/359223683.db2.gz NJLNVKMMQKVYGY-CYBMUJFWSA-N 1 0 292.383 0.903 50 0 CCAARO [NH3+]C[C@@H]1CCCCN1C(=O)c1n[nH]c(=O)c2ccccc21 ZINC000237848273 283459297 /nfs/dbraw/zinc/45/92/97/283459297.db2.gz WQPMUJWTVULPTP-JTQLQIEISA-N 1 0 286.335 0.877 50 0 CCAARO COC[C@@H]1CN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CCO1 ZINC000178143806 189093228 /nfs/dbraw/zinc/09/32/28/189093228.db2.gz IQDYZJGROKIGRP-KBPBESRZSA-N 1 0 278.352 0.430 50 0 CCAARO C[C@H](O)c1ccc(CNC(=O)[C@H]2C[NH2+]CCO2)cc1 ZINC000178433990 189116180 /nfs/dbraw/zinc/11/61/80/189116180.db2.gz VNVYLHCRFQJLMH-GXFFZTMASA-N 1 0 264.325 0.345 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N(C)[C@H]1CC[NH2+]C1 ZINC000179105797 189170181 /nfs/dbraw/zinc/17/01/81/189170181.db2.gz PBWJCHOFQUIINF-NSHDSACASA-N 1 0 266.345 0.236 50 0 CCAARO C[C@@H]1CCCC[C@@H]1OCCNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299747647 200855059 /nfs/dbraw/zinc/85/50/59/200855059.db2.gz DNYVRGGUJOVKDM-NDBYEHHHSA-N 1 0 270.373 0.421 50 0 CCAARO C[C@@H]1COC[C@H](C)N1C(=O)C[NH2+]C[C@H]1CCCO1 ZINC000299739555 200851037 /nfs/dbraw/zinc/85/10/37/200851037.db2.gz PZPYXGJCOLKBLC-GRYCIOLGSA-N 1 0 256.346 0.391 50 0 CCAARO Cc1cn(CCNC(=O)CCC2CC[NH+](C)CC2)nn1 ZINC000299758087 200859391 /nfs/dbraw/zinc/85/93/91/200859391.db2.gz AZDLIGBPECQXLR-UHFFFAOYSA-N 1 0 279.388 0.825 50 0 CCAARO O=C(NC[C@]1(O)CCC[NH2+]C1)Nc1ccc2n[nH]cc2c1 ZINC000299797709 200878478 /nfs/dbraw/zinc/87/84/78/200878478.db2.gz OSWKQEFFPOFKGZ-AWEZNQCLSA-N 1 0 289.339 0.799 50 0 CCAARO O=C(Cc1ccc(F)cc1Cl)NC[C@@]1(O)CC[NH2+]C1 ZINC000215583160 189695484 /nfs/dbraw/zinc/69/54/84/189695484.db2.gz BFFPZBBCFBBBIV-CYBMUJFWSA-N 1 0 286.734 0.862 50 0 CCAARO Cc1cc(CC(=O)N2CCC[C@@H]([C@H](C)[NH3+])C2)[nH]n1 ZINC000237469777 189877612 /nfs/dbraw/zinc/87/76/12/189877612.db2.gz DEIFLYUUNKZWNV-WDEREUQCSA-N 1 0 250.346 0.846 50 0 CCAARO Nc1ncc(Cl)cc1S(=O)(=O)N1CC[C@H]([NH3+])C1 ZINC000237928341 189893887 /nfs/dbraw/zinc/89/38/87/189893887.db2.gz JEAIOAFEFMGUDI-ZETCQYMHSA-N 1 0 276.749 0.039 50 0 CCAARO O=C([C@@H]1CC[NH2+]C1)N1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000237950271 189895322 /nfs/dbraw/zinc/89/53/22/189895322.db2.gz SEANTZNMRFDAIM-WOPDTQHZSA-N 1 0 254.330 0.002 50 0 CCAARO O=C(NCCCn1cnc2ccccc21)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040809452 184548251 /nfs/dbraw/zinc/54/82/51/184548251.db2.gz KUXZBBCITBOQDO-WCQYABFASA-N 1 0 288.351 0.265 50 0 CCAARO COCCN1[C@H](C)CN(C(=O)C2CC[NH2+]CC2)C[C@H]1C ZINC000237116878 285064245 /nfs/dbraw/zinc/06/42/45/285064245.db2.gz ZLFGBXQGSCXKTN-CHWSQXEVSA-N 1 0 283.416 0.554 50 0 CCAARO C[C@@H]1CCCN(C(=O)[C@H]2CCCN(C(N)=O)C2)[C@@H]1C[NH3+] ZINC000247121018 296377826 /nfs/dbraw/zinc/37/78/26/296377826.db2.gz MPKUHONBWMSGFC-GRYCIOLGSA-N 1 0 282.388 0.363 50 0 CCAARO OCCOCC[NH+](CCOCCO)Cc1ccccc1 ZINC000003157018 388757599 /nfs/dbraw/zinc/75/75/99/388757599.db2.gz HBHHHXUOMCTWCK-UHFFFAOYSA-N 1 0 283.368 0.506 50 0 CCAARO Cn1nnnc1SCC[NH2+]Cc1cccnc1 ZINC000002181795 388755392 /nfs/dbraw/zinc/75/53/92/388755392.db2.gz ICSDWJHGSUPEIK-UHFFFAOYSA-N 1 0 250.331 0.487 50 0 CCAARO C[NH+]1CCN(CCNS(=O)(=O)c2ccccc2)CC1 ZINC000022934671 388798247 /nfs/dbraw/zinc/79/82/47/388798247.db2.gz IWMUWWNBTKEHHV-UHFFFAOYSA-N 1 0 283.397 0.212 50 0 CCAARO C[C@@H]1CCC[C@@H](C)N1C(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000008318121 388764393 /nfs/dbraw/zinc/76/43/93/388764393.db2.gz JWBBOBANFOBDAE-VXGBXAGGSA-N 1 0 281.400 0.973 50 0 CCAARO Cc1cc(F)ccc1S(=O)(=O)N1CCO[C@@H](C[NH3+])C1 ZINC000011887564 388775987 /nfs/dbraw/zinc/77/59/87/388775987.db2.gz PBAJTYVBHGTVRM-NSHDSACASA-N 1 0 288.344 0.482 50 0 CCAARO COC(=O)[C@H]1C[NH2+]CC[C@H]1NC(=O)OC(C)(C)C ZINC000016697331 388790753 /nfs/dbraw/zinc/79/07/53/388790753.db2.gz JZMRLHYTQICGLN-DTWKUNHWSA-N 1 0 258.318 0.662 50 0 CCAARO O=C(N[C@@H]1CCCc2ccccc21)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000036878584 388844114 /nfs/dbraw/zinc/84/41/14/388844114.db2.gz UGCLREBUTZGZSP-YUTCNCBUSA-N 1 0 260.337 0.903 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)c1cnn(C)c1 ZINC000048251865 388887985 /nfs/dbraw/zinc/88/79/85/388887985.db2.gz DBMBVQNDICHTPT-SNVBAGLBSA-N 1 0 272.374 0.183 50 0 CCAARO Cc1cc2n(n1)C[C@H](C[NH2+][C@H]1CCS(=O)(=O)C1)CN2 ZINC000058298026 388934959 /nfs/dbraw/zinc/93/49/59/388934959.db2.gz SOLIHLRKQAMULD-MNOVXSKESA-N 1 0 284.385 0.010 50 0 CCAARO CN(Cc1cc(-c2cccnc2)no1)C[C@]1(O)CC[NH2+]C1 ZINC000072421779 388962779 /nfs/dbraw/zinc/96/27/79/388962779.db2.gz CHWRPHJNAAGRKP-HNNXBMFYSA-N 1 0 288.351 0.893 50 0 CCAARO [NH3+][C@H]1CN[C@H](C(=O)N2CCOc3ccc(Cl)cc3C2)C1 ZINC000065422453 388942550 /nfs/dbraw/zinc/94/25/50/388942550.db2.gz JOTBNUYXEKUUQX-NEPJUHHUSA-N 1 0 295.770 0.750 50 0 CCAARO CCc1nc(S(=O)(=O)NC[C@@H]2CC[N@@H+](C3CC3)C2)c[nH]1 ZINC000070421663 388955710 /nfs/dbraw/zinc/95/57/10/388955710.db2.gz ZXENFPQSLIVNQZ-JTQLQIEISA-N 1 0 298.412 0.735 50 0 CCAARO O=C(c1cccnn1)N1CCC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000077437634 388989279 /nfs/dbraw/zinc/98/92/79/388989279.db2.gz VZUCUOZREFSAAB-OAHLLOKOSA-N 1 0 290.367 0.540 50 0 CCAARO CC(C)N1CCC[C@@H]([NH+]2CCC(NC(N)=O)CC2)C1=O ZINC000079466843 388997676 /nfs/dbraw/zinc/99/76/76/388997676.db2.gz OOWGUWYWNUVYKB-GFCCVEGCSA-N 1 0 282.388 0.519 50 0 CCAARO CC[N@H+](CCNC(=O)C(=O)Nc1cnccc1C)C1CC1 ZINC000096410743 389060240 /nfs/dbraw/zinc/06/02/40/389060240.db2.gz NLBNSMZXBZLDMM-UHFFFAOYSA-N 1 0 290.367 0.929 50 0 CCAARO COC[C@H](C)S(=O)(=O)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000096427684 389060901 /nfs/dbraw/zinc/06/09/01/389060901.db2.gz SUTCERIFXUAJCP-QWRGUYRKSA-N 1 0 276.402 0.425 50 0 CCAARO O=C(CN1C(=O)OC[C@@H]1c1ccccc1)N1CC[NH2+]CC1 ZINC000095503973 389042105 /nfs/dbraw/zinc/04/21/05/389042105.db2.gz HESHUFNWJSOACU-CYBMUJFWSA-N 1 0 289.335 0.612 50 0 CCAARO CC(=O)N1CC[C@H](C(=O)N2CCC[C@H](C)[C@H]2C[NH3+])C1 ZINC000299739627 389042214 /nfs/dbraw/zinc/04/22/14/389042214.db2.gz QRKKVDLIPYYAPK-WCFLWFBJSA-N 1 0 267.373 0.441 50 0 CCAARO COCCC[N@@H+]1CC[C@@H](c2nc3c([nH]2)C(=O)NCCC3)C1 ZINC000095496596 389042984 /nfs/dbraw/zinc/04/29/84/389042984.db2.gz UMJDJNLKTVRLQC-LLVKDONJSA-N 1 0 292.383 0.912 50 0 CCAARO c1cc(N2C[C@@H]3C[N@@H+]4CCCC[C@@H]4[C@H]3C2)nn2nnnc12 ZINC000108085490 389097948 /nfs/dbraw/zinc/09/79/48/389097948.db2.gz UUOKFHYIBKLPCE-SDDRHHMPSA-N 1 0 285.355 0.440 50 0 CCAARO Nc1nc(NCC(=O)N2CCCC2)cc(C2CC([NH3+])C2)n1 ZINC000219073595 389136744 /nfs/dbraw/zinc/13/67/44/389136744.db2.gz IXSJJMUHKLEVMM-UHFFFAOYSA-N 1 0 290.371 0.298 50 0 CCAARO C[NH2+]CC(=O)N1CCC[C@@H]1CN1C[C@H](C)O[C@@H](C)C1 ZINC000237189518 389184467 /nfs/dbraw/zinc/18/44/67/389184467.db2.gz WJBOFRLHLMEWSQ-RWMBFGLXSA-N 1 0 269.389 0.306 50 0 CCAARO NC(=O)C[C@H]1CCCN(C(=O)C2(C[NH3+])CCCC2)C1 ZINC000238001031 389197999 /nfs/dbraw/zinc/19/79/99/389197999.db2.gz JGYIUBAOTPXBAO-LLVKDONJSA-N 1 0 267.373 0.620 50 0 CCAARO CN(CCn1cc[nH]c1=O)CC[N@H+](C)C1CCCC1 ZINC000244723523 389204223 /nfs/dbraw/zinc/20/42/23/389204223.db2.gz MDDRNHIXIGPNRW-UHFFFAOYSA-N 1 0 266.389 0.983 50 0 CCAARO C[C@H](C(=O)N(C)CC[N@H+](C)C1CC1)[C@@H]1CCC(=O)N1 ZINC000408522112 389374059 /nfs/dbraw/zinc/37/40/59/389374059.db2.gz DBDCHRGINTVUKJ-JQWIXIFHSA-N 1 0 267.373 0.454 50 0 CCAARO CC[C@H](C)[C@H]([NH3+])C(=O)N1CCOC2(CCOCC2)C1 ZINC000182590784 389711352 /nfs/dbraw/zinc/71/13/52/389711352.db2.gz HJXIAZWYFGXWTQ-RYUDHWBXSA-N 1 0 270.373 0.768 50 0 CCAARO CCC[C@H]([NH3+])C(=O)N1CCOC2(CCOCC2)C1 ZINC000182590648 389711733 /nfs/dbraw/zinc/71/17/33/389711733.db2.gz SXILWZRCHHHOQH-NSHDSACASA-N 1 0 256.346 0.522 50 0 CCAARO Cc1ccc(C(=O)N[C@H]2CCNC2=O)c(OCCC[NH3+])c1 ZINC000426388187 389664799 /nfs/dbraw/zinc/66/47/99/389664799.db2.gz RSDRCWHGFFVXHK-LBPRGKRZSA-N 1 0 291.351 0.341 50 0 CCAARO Cn1c(CC[NH3+])nnc1SCC[C@H]1CCOC1 ZINC000426399118 389665847 /nfs/dbraw/zinc/66/58/47/389665847.db2.gz YPHDZPQBOAYWIN-SECBINFHSA-N 1 0 256.375 0.835 50 0 CCAARO Cc1[nH]nc(C(=O)NC2CC[NH+](CCO)CC2)c1Cl ZINC000426470671 389668672 /nfs/dbraw/zinc/66/86/72/389668672.db2.gz OWQZOEGUBFUTSC-UHFFFAOYSA-N 1 0 286.763 0.558 50 0 CCAARO CCN(C)C(=O)CSc1nnc(C[NH2+]C)n1C ZINC000426527139 389670699 /nfs/dbraw/zinc/67/06/99/389670699.db2.gz ZDESQHKWUJFFHB-UHFFFAOYSA-N 1 0 257.363 0.105 50 0 CCAARO [NH3+]CCOc1ccc(CC(=O)N2CCC[C@@H]2CO)cc1 ZINC000426712753 389678008 /nfs/dbraw/zinc/67/80/08/389678008.db2.gz NJCABXBYKSSXLH-CYBMUJFWSA-N 1 0 278.352 0.550 50 0 CCAARO Cc1ncc(CN2CCC([N@H+](C)CCO)CC2)cn1 ZINC000352043239 389740741 /nfs/dbraw/zinc/74/07/41/389740741.db2.gz BJWTXWPUTNWYNA-UHFFFAOYSA-N 1 0 264.373 0.674 50 0 CCAARO CC[C@@H](CO)[NH+]1CCN(Cc2cn(C(C)(C)C)nn2)CC1 ZINC000191414388 130232622 /nfs/dbraw/zinc/23/26/22/130232622.db2.gz VDHILFVROWLQTG-AWEZNQCLSA-N 1 0 295.431 0.922 50 0 CCAARO CN1C[C@H](NC(=O)[C@@H](C[NH3+])c2ccccc2)CC1=O ZINC000261617795 131157009 /nfs/dbraw/zinc/15/70/09/131157009.db2.gz UHDHNYVYMXCJOF-NEPJUHHUSA-N 1 0 261.325 0.076 50 0 CCAARO CCOC[C@@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002139385 286142676 /nfs/dbraw/zinc/14/26/76/286142676.db2.gz LDBZWPHCKWRGAF-MJBXVCDLSA-N 1 0 292.379 0.665 50 0 biogenic CCAARO COC[C@@H](C)[NH2+]CC(=O)NCc1ccc(OC)c(OC)c1 ZINC000007777016 170301648 /nfs/dbraw/zinc/30/16/48/170301648.db2.gz LPURZJWYAJAVFN-LLVKDONJSA-N 1 0 296.367 0.945 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccc2c[nH]nc2c1 ZINC000009059711 170362552 /nfs/dbraw/zinc/36/25/52/170362552.db2.gz QBXQIVCORWDRCZ-UHFFFAOYSA-N 1 0 275.312 0.179 50 0 CCAARO C[C@@H](Cn1cccn1)[NH2+][C@@H](C)C(=O)N1CCOCC1 ZINC000047944471 411652423 /nfs/dbraw/zinc/65/24/23/411652423.db2.gz RWRDUVJIDOEWJO-RYUDHWBXSA-N 1 0 266.345 0.109 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@@H](C(=O)NC2CCCCC2)C1 ZINC000049442807 411671882 /nfs/dbraw/zinc/67/18/82/411671882.db2.gz RWUCAAFREMRVKT-LLVKDONJSA-N 1 0 267.373 0.633 50 0 CCAARO C[C@H](NC(=O)c1cccc(C[NH+](C)C)c1)c1nc(N)n[nH]1 ZINC000426514897 411818042 /nfs/dbraw/zinc/81/80/42/411818042.db2.gz RGWLKPPLAVGFPI-VIFPVBQESA-N 1 0 288.355 0.940 50 0 CCAARO Cc1cc(C)n(C[C@H](C)[NH2+]CCc2nc(N)n[nH]2)n1 ZINC000534585950 411829819 /nfs/dbraw/zinc/82/98/19/411829819.db2.gz YHIRDMMCRFTGEE-VIFPVBQESA-N 1 0 263.349 0.421 50 0 CCAARO O=C(NCc1ccccc1Cl)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000020434075 171199452 /nfs/dbraw/zinc/19/94/52/171199452.db2.gz CYOMELBLAYXDLS-KOLCDFICSA-N 1 0 254.717 0.679 50 0 CCAARO CNS(=O)(=O)Cc1ccc2[nH]cc(CC[NH3+])c2c1 ZINC000022009116 171348774 /nfs/dbraw/zinc/34/87/74/171348774.db2.gz MURZXKIEJFJMPP-UHFFFAOYSA-N 1 0 267.354 0.718 50 0 in-vitro CCAARO O[C@H](C[NH2+]CCN1CCOCC1)COc1ccccc1 ZINC000022037964 171350109 /nfs/dbraw/zinc/35/01/09/171350109.db2.gz JTAWNSUHSZQMTG-CQSZACIVSA-N 1 0 280.368 0.348 50 0 CCAARO CC(=O)N1CCC([NH2+]CCCN2CCOCC2)CC1 ZINC000032917418 171762344 /nfs/dbraw/zinc/76/23/44/171762344.db2.gz TZYZRTXTLTXIAR-UHFFFAOYSA-N 1 0 269.389 0.309 50 0 CCAARO CC(C)[C@@H](O)C[N@@H+]1CCC[C@@]2(CCS(=O)(=O)C2)C1 ZINC000660734100 414468714 /nfs/dbraw/zinc/46/87/14/414468714.db2.gz IFRWLENUUZITDU-QWHCGFSZSA-N 1 0 275.414 0.904 50 0 CCAARO C[NH+](C)CCNC(=O)[C@@H]1CC(=O)N(C(C)(C)C)C1 ZINC000039917974 174174438 /nfs/dbraw/zinc/17/44/38/174174438.db2.gz JOIQBAFHBFHQSQ-SNVBAGLBSA-N 1 0 255.362 0.311 50 0 CCAARO O=S(=O)(CC[NH2+]Cc1cccnc1)N1CCCC1 ZINC000040451270 174265761 /nfs/dbraw/zinc/26/57/61/174265761.db2.gz PXNKULDUBBRGMR-UHFFFAOYSA-N 1 0 269.370 0.597 50 0 CCAARO COC(=O)CCCNC(=O)C[N@@H+]1CCCC[C@@H]1C ZINC000040466124 174274739 /nfs/dbraw/zinc/27/47/39/174274739.db2.gz ZUXJNDGLXMBSIV-NSHDSACASA-N 1 0 256.346 0.930 50 0 CCAARO COc1cccc(CC(=O)N2CCO[C@H](C[NH3+])C2)c1 ZINC000041161825 174503143 /nfs/dbraw/zinc/50/31/43/174503143.db2.gz JPDBOMUFXUGJTD-CYBMUJFWSA-N 1 0 264.325 0.424 50 0 CCAARO O=C(NCc1ccc2c(c1)OCO2)[C@@H]1C[NH2+]CCO1 ZINC000043800989 175106931 /nfs/dbraw/zinc/10/69/31/175106931.db2.gz RDTNKWIIZDZRMH-LBPRGKRZSA-N 1 0 264.281 0.020 50 0 CCAARO C[C@@H]1CN(C(=O)C2(C[NH3+])CCOCC2)C[C@H](C)O1 ZINC000044761449 175246019 /nfs/dbraw/zinc/24/60/19/175246019.db2.gz UIQCNBWIKYJLOJ-PHIMTYICSA-N 1 0 256.346 0.378 50 0 CCAARO CC(=O)N1CCC[C@@H](C(=O)NC[C@H](C2CC2)[NH+](C)C)C1 ZINC000055719103 175581541 /nfs/dbraw/zinc/58/15/41/175581541.db2.gz AGGPGOYFIKFZQQ-ZIAGYGMSSA-N 1 0 281.400 0.701 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)C[C@@H](C)O1 ZINC000058157270 175608409 /nfs/dbraw/zinc/60/84/09/175608409.db2.gz XSWORXHGXMFHND-JHJVBQTASA-N 1 0 297.399 0.032 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H](n2cc(CN(CC)CC)nn2)C[NH2+]1 ZINC000067773561 175790596 /nfs/dbraw/zinc/79/05/96/175790596.db2.gz SCRYSJQNQVQTSC-OLZOCXBDSA-N 1 0 294.403 0.159 50 0 CCAARO Cc1cccc(OC2CN(C(=O)[C@@H]3C[C@H]([NH3+])CN3C)C2)c1 ZINC000067786593 175791593 /nfs/dbraw/zinc/79/15/93/175791593.db2.gz WTYGHFOGTQUMMZ-WFASDCNBSA-N 1 0 289.379 0.616 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)C1(c2ccccc2)CC1 ZINC000067855980 175798204 /nfs/dbraw/zinc/79/82/04/175798204.db2.gz OOWGZLIKYDWYGT-OLZOCXBDSA-N 1 0 287.363 0.392 50 0 CCAARO C[NH+](C)C[C@@H]1CN(Cc2cccc(C(N)=O)c2)CCO1 ZINC000069819910 175856562 /nfs/dbraw/zinc/85/65/62/175856562.db2.gz QGWIVMZHXOSFLU-CQSZACIVSA-N 1 0 277.368 0.548 50 0 CCAARO O=C1CCCN1[C@H]1CCC[N@H+](CCn2cc[nH]c2=O)C1 ZINC000071714479 176249405 /nfs/dbraw/zinc/24/94/05/176249405.db2.gz IGFXKTBEDHWBDC-LBPRGKRZSA-N 1 0 278.356 0.263 50 0 CCAARO C[C@@H](C(=O)N1CCCC1)[N@@H+]1CCC[C@H](C(=O)NC2CC2)C1 ZINC000071847849 176275918 /nfs/dbraw/zinc/27/59/18/176275918.db2.gz RFZJVVCBKUXZJZ-STQMWFEESA-N 1 0 293.411 0.988 50 0 CCAARO NC(=O)c1cnn2c1NC[C@@H](C[NH2+]CCc1ccco1)C2 ZINC000071888670 176290741 /nfs/dbraw/zinc/29/07/41/176290741.db2.gz NRORZTUOGJWMRO-SNVBAGLBSA-N 1 0 289.339 0.449 50 0 CCAARO Cn1cc(NC(=O)CN2CCC[C@H]([NH+](C)C)CC2)cn1 ZINC000072156203 176328887 /nfs/dbraw/zinc/32/88/87/176328887.db2.gz ZCHFGVSRRSVISI-ZDUSSCGKSA-N 1 0 279.388 0.775 50 0 CCAARO O=C(C[C@H]1COCC[NH2+]1)NCc1cnc2c(c1)CCC2 ZINC000072157436 176329583 /nfs/dbraw/zinc/32/95/83/176329583.db2.gz ZLRWBECTNXTPDV-ZDUSSCGKSA-N 1 0 275.352 0.565 50 0 CCAARO O=C(Cn1ccnc1)N1CCC([N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000072168402 176332468 /nfs/dbraw/zinc/33/24/68/176332468.db2.gz JCLQHZWGNCJLSG-CQSZACIVSA-N 1 0 292.383 0.331 50 0 CCAARO Cn1cc([C@@H]2CCC[N@@H+]2CCCS(N)(=O)=O)cn1 ZINC000072273963 176355742 /nfs/dbraw/zinc/35/57/42/176355742.db2.gz KRELXZVOFXLIGL-NSHDSACASA-N 1 0 272.374 0.236 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCCN(Cc2cccnc2N)C1 ZINC000072407305 176397972 /nfs/dbraw/zinc/39/79/72/176397972.db2.gz MGBSCHDMTKEGQT-AWEZNQCLSA-N 1 0 264.373 0.552 50 0 CCAARO [NH3+][C@@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 ZINC000076406675 177019521 /nfs/dbraw/zinc/01/95/21/177019521.db2.gz KYIHZOJOZLVYDR-MRVPVSSYSA-N 1 0 270.310 0.137 50 0 CCAARO Cc1ccc2nc(CNC[C@@]3(O)CC[NH2+]C3)cn2c1 ZINC000077486584 177274020 /nfs/dbraw/zinc/27/40/20/177274020.db2.gz KTHATJIUJVQJAY-CQSZACIVSA-N 1 0 260.341 0.457 50 0 CCAARO CC(C)n1cc(C(=O)NC[C@@H]2C[C@H](F)C[NH2+]2)cn1 ZINC000077538212 177279150 /nfs/dbraw/zinc/27/91/50/177279150.db2.gz QJIKOHUQQSSTPY-QWRGUYRKSA-N 1 0 254.309 0.894 50 0 CCAARO CC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1CC(=O)N1CCC1 ZINC000069901989 544448916 /nfs/dbraw/zinc/44/89/16/544448916.db2.gz PATLQTQVRQIEFX-UONOGXRCSA-N 1 0 279.384 0.694 50 0 CCAARO CC(C)C[N@@H+]1C[C@@H](NC(=O)c2cccnc2)C[C@H]1CO ZINC000075876443 544463358 /nfs/dbraw/zinc/46/33/58/544463358.db2.gz ZNVDNHXZKPZPTL-KBPBESRZSA-N 1 0 277.368 0.903 50 0 CCAARO COCCCn1cnnc1CNC(=O)C[NH+]1CCCC1 ZINC000222653652 544823149 /nfs/dbraw/zinc/82/31/49/544823149.db2.gz HJSWDFBRGCRPGX-UHFFFAOYSA-N 1 0 281.360 0.027 50 0 CCAARO COc1ccc(C(=O)NCCN2CC[NH2+]CC2)cc1 ZINC000019680754 260114382 /nfs/dbraw/zinc/11/43/82/260114382.db2.gz NCNLEUREKPXHPR-UHFFFAOYSA-N 1 0 263.341 0.330 50 0 CCAARO C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CCC[C@H]2C[NH3+])C1 ZINC000252685013 264305159 /nfs/dbraw/zinc/30/51/59/264305159.db2.gz HJMNGJBSZOETBC-TUAOUCFPSA-N 1 0 275.418 0.632 50 0 CCAARO CC(=O)N1CCN(C(=O)[C@@H]2CCC[C@@H]([NH3+])C2)CC1 ZINC000055086267 275459324 /nfs/dbraw/zinc/45/93/24/275459324.db2.gz QKBWILWORKCPHF-VXGBXAGGSA-N 1 0 253.346 0.195 50 0 CCAARO CCC[N@@H+]1CCc2c(c(=S)n(N)c(N)c2C(N)=O)C1 ZINC000004480691 276014091 /nfs/dbraw/zinc/01/40/91/276014091.db2.gz NCOKTSKEGQLJOD-UHFFFAOYSA-N 1 0 281.385 0.381 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1cnn2c1OCCC2 ZINC000090584005 276186936 /nfs/dbraw/zinc/18/69/36/276186936.db2.gz FCZLLVUPVNAONM-NSHDSACASA-N 1 0 278.356 0.880 50 0 CCAARO CCN1CCO[C@H](C(=O)N2CCC[C@@H](C)[C@@H]2C[NH3+])C1 ZINC000247335185 276208126 /nfs/dbraw/zinc/20/81/26/276208126.db2.gz VVCCSTXKOBZSOW-AGIUHOORSA-N 1 0 269.389 0.293 50 0 CCAARO CC[C@@H]1COCCN1C(=O)c1csc(CC[NH3+])n1 ZINC000090947504 276508513 /nfs/dbraw/zinc/50/85/13/276508513.db2.gz HUMIOBVPEPAPMY-SECBINFHSA-N 1 0 269.370 0.895 50 0 CCAARO CC[C@H]([NH3+])C(=O)Nc1ccc2c(c1)S(=O)(=O)CC2 ZINC000097019170 276631552 /nfs/dbraw/zinc/63/15/52/276631552.db2.gz HCJQCQQJAPDUDE-JTQLQIEISA-N 1 0 268.338 0.692 50 0 CCAARO C[NH+](C)C[C@H]1COCCN(C(=O)C(=O)c2cccnc2)C1 ZINC000214992872 276808323 /nfs/dbraw/zinc/80/83/23/276808323.db2.gz CTTNYMRSFOSYJY-GFCCVEGCSA-N 1 0 291.351 0.301 50 0 CCAARO CNC(=O)[C@@H]1CCCC[N@@H+]1CCOC[C@H]1CCCO1 ZINC000241644231 277006930 /nfs/dbraw/zinc/00/69/30/277006930.db2.gz PPKICXSRXFNDGX-OLZOCXBDSA-N 1 0 270.373 0.783 50 0 CCAARO COC(=O)CNC(=O)CC[N@@H+]1CCO[C@@H]2CCCC[C@@H]21 ZINC000069899028 277062360 /nfs/dbraw/zinc/06/23/60/277062360.db2.gz LUHLDCGYGQPPIW-NWDGAFQWSA-N 1 0 284.356 0.309 50 0 CCAARO CN1CCO[C@@H]2CN(CCC[NH+]3CCCCC3)C[C@@H]21 ZINC000097103405 277123763 /nfs/dbraw/zinc/12/37/63/277123763.db2.gz OAMIZOBROSSKDV-LSDHHAIUSA-N 1 0 267.417 0.877 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)c1n[nH]c2c1CCC2 ZINC000216046882 277343781 /nfs/dbraw/zinc/34/37/81/277343781.db2.gz XSMZLFBWRYACDH-STQMWFEESA-N 1 0 292.383 0.736 50 0 CCAARO CS(=O)(=O)c1cc(F)ccc1N1CC[NH2+]CC1 ZINC000000154145 277501490 /nfs/dbraw/zinc/50/14/90/277501490.db2.gz DZTMMTKMPVAHPW-UHFFFAOYSA-N 1 0 258.318 0.639 50 0 CCAARO C[C@H]1OCCN[C@@H]1C(=O)Nc1cnc2c(c1)C[C@H]([NH3+])CC2 ZINC000262131090 278517880 /nfs/dbraw/zinc/51/78/80/278517880.db2.gz GLWGUFJPBPIRNK-UDZFHETQSA-N 1 0 290.367 0.213 50 0 CCAARO Cc1cnc(C)c(N2CC[NH+](C[C@@H](C)O)CC2)n1 ZINC000275856894 279010899 /nfs/dbraw/zinc/01/08/99/279010899.db2.gz SQADZPOMKXZVTC-LLVKDONJSA-N 1 0 250.346 0.596 50 0 CCAARO C[C@H](C(=O)Nc1nncs1)[N@H+](C)C1CCOCC1 ZINC000244646876 289387799 /nfs/dbraw/zinc/38/77/99/289387799.db2.gz GQSQYJVQLDHSKW-MRVPVSSYSA-N 1 0 270.358 0.976 50 0 CCAARO C[NH+]1CCN(C[C@H]2CCC[N@H+](CCC(=O)[O-])C2)CC1 ZINC000069521256 290046820 /nfs/dbraw/zinc/04/68/20/290046820.db2.gz OJEMNDBZTGZVOR-ZDUSSCGKSA-N 1 0 269.389 0.421 50 0 CCAARO CNC(=O)C1(C(=O)N2CCC[C@H]([C@@H](C)[NH3+])C2)CC1 ZINC000156304786 290349153 /nfs/dbraw/zinc/34/91/53/290349153.db2.gz RGUUUENOBBBPKO-ZJUUUORDSA-N 1 0 253.346 0.098 50 0 CCAARO COC[C@H](C)S(=O)(=O)N1C[C@@H]2CCC[N@@H+]2C[C@@H]1C ZINC000106913239 293056447 /nfs/dbraw/zinc/05/64/47/293056447.db2.gz FPSBMJJULBBPPA-SRVKXCTJSA-N 1 0 276.402 0.520 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1C[NH2+]CC[C@H]1C ZINC000071413090 293104432 /nfs/dbraw/zinc/10/44/32/293104432.db2.gz MKPQPOLWDCEZDP-GMSGAONNSA-N 1 0 272.374 0.303 50 0 CCAARO C[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)N1CCCCC1 ZINC000257365415 300319970 /nfs/dbraw/zinc/31/99/70/300319970.db2.gz GQXARVLWXCJMGI-STQMWFEESA-N 1 0 287.429 0.886 50 0 CCAARO Cc1cc(NC(=O)[C@@H](C)N2CCO[C@H](C[NH+](C)C)C2)on1 ZINC000069814904 301356251 /nfs/dbraw/zinc/35/62/51/301356251.db2.gz ARJPTMIXUUAMHN-VXGBXAGGSA-N 1 0 296.371 0.572 50 0 CCAARO NC(=O)NC(=O)CC[NH+](C[C@H]1CCCO1)C[C@H]1CCCO1 ZINC000052850235 303267896 /nfs/dbraw/zinc/26/78/96/303267896.db2.gz RDGBHVYQSZMCQF-VXGBXAGGSA-N 1 0 299.371 0.231 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cc(C)n2nc(C)cc2n1 ZINC000534578148 328310589 /nfs/dbraw/zinc/31/05/89/328310589.db2.gz HFAYMHCZNFCTSG-RYUDHWBXSA-N 1 0 289.339 0.063 50 0 CCAARO O=C(NCCc1nc2c(s1)CCC2)[C@@H]1C=CC[NH2+]1 ZINC000534591471 328318263 /nfs/dbraw/zinc/31/82/63/328318263.db2.gz VQRVLVWGWWBQMC-JTQLQIEISA-N 1 0 263.366 0.819 50 0 CCAARO O=C(NCCn1ccnn1)C1([NH+]2CCCC2)CCCC1 ZINC000534592178 328318700 /nfs/dbraw/zinc/31/87/00/328318700.db2.gz JMYYYTQRAOHCAV-UHFFFAOYSA-N 1 0 277.372 0.803 50 0 CCAARO Cn1ccnc1CCNC(=O)C[N@@H+]1C[C@@H]2CC[C@H]1C2 ZINC000534643002 328329377 /nfs/dbraw/zinc/32/93/77/328329377.db2.gz WFLKAWHSRHAMDP-NEPJUHHUSA-N 1 0 262.357 0.563 50 0 CCAARO Cc1[nH][nH]c(=O)c1CC(=O)N1C[C@@H]2CC[C@H]1C[NH2+]C2 ZINC000534639398 328335224 /nfs/dbraw/zinc/33/52/24/328335224.db2.gz MXYLFVZGUQITCR-ZJUUUORDSA-N 1 0 264.329 0.177 50 0 CCAARO CC(C)[C@H](CNC(=O)c1cncc(=O)[nH]1)[NH+](C)C ZINC000534651814 328337625 /nfs/dbraw/zinc/33/76/25/328337625.db2.gz IOECHXQGVRQPIX-JTQLQIEISA-N 1 0 252.318 0.086 50 0 CCAARO CSCC(=O)NCC[C@@H](C)[NH+]1CCN(C)CC1 ZINC000534652414 328337974 /nfs/dbraw/zinc/33/79/74/328337974.db2.gz QDMXMPCNJLDQFT-LLVKDONJSA-N 1 0 259.419 0.492 50 0 CCAARO O=S(=O)(CCN1CC[C@H]2C[NH2+]C[C@H]21)c1ccccc1 ZINC000534652491 328338035 /nfs/dbraw/zinc/33/80/35/328338035.db2.gz RYHYVSGTVCRQKL-GXTWGEPZSA-N 1 0 280.393 0.754 50 0 CCAARO Cc1cc(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)cc(=O)[nH]1 ZINC000534657490 328341135 /nfs/dbraw/zinc/34/11/35/328341135.db2.gz DUVRTXLVKDXTOQ-STQMWFEESA-N 1 0 291.351 0.689 50 0 CCAARO CCCn1nccc1S(=O)(=O)N1CCC[C@@H]([NH3+])C1 ZINC000534666902 328345563 /nfs/dbraw/zinc/34/55/63/328345563.db2.gz WSDSZURYXSQUIB-SNVBAGLBSA-N 1 0 272.374 0.405 50 0 CCAARO CCn1nc(C)cc1S(=O)(=O)N1CCC[C@H](C[NH3+])C1 ZINC000534661982 328350031 /nfs/dbraw/zinc/35/00/31/328350031.db2.gz GNRJHPYGEOMWSI-LLVKDONJSA-N 1 0 286.401 0.571 50 0 CCAARO COCCN(C)CC(=O)NC[C@@H]1CC[N@@H+](C2CCCC2)C1 ZINC000534676039 328355983 /nfs/dbraw/zinc/35/59/83/328355983.db2.gz UZXHKCDDAVLVAS-AWEZNQCLSA-N 1 0 297.443 0.945 50 0 CCAARO C[N@@H+]1CCOC[C@H](CNC(=O)C(=O)Nc2ccccc2)C1 ZINC000670459799 545236720 /nfs/dbraw/zinc/23/67/20/545236720.db2.gz CWLPMYQRFOROBS-GFCCVEGCSA-N 1 0 291.351 0.320 50 0 CCAARO CCO[C@@H](C)C(=O)NCCNc1cc[nH+]cc1C ZINC000426640521 529096396 /nfs/dbraw/zinc/09/63/96/529096396.db2.gz PQFPTYMTRCZABU-NSHDSACASA-N 1 0 251.330 0.765 50 0 CCAARO OC[C@H]1C[NH2+]CCN1Cc1nc(-c2ccccc2)no1 ZINC000685943230 545870924 /nfs/dbraw/zinc/87/09/24/545870924.db2.gz GLCDAEPYFMCRNM-GFCCVEGCSA-N 1 0 274.324 0.503 50 0 CCAARO C[N@@H+]1CCC[C@H](C(=O)NCCCn2ccnn2)C1 ZINC000230495777 566822899 /nfs/dbraw/zinc/82/28/99/566822899.db2.gz CEJVJWQQQASJPO-NSHDSACASA-N 1 0 251.334 0.126 50 0 CCAARO CC[C@@H](O)C[NH+]1CCC(CNC(=O)c2ccnnc2)CC1 ZINC000952965412 615540397 /nfs/dbraw/zinc/54/03/97/615540397.db2.gz HAPPHTRZPLRYIE-CQSZACIVSA-N 1 0 292.383 0.689 50 0 CCAARO CN(CC[NH+]1CCCCCC1)C(=O)CCS(C)(=O)=O ZINC000952974719 616087352 /nfs/dbraw/zinc/08/73/52/616087352.db2.gz FMPJEWOIDGULJX-UHFFFAOYSA-N 1 0 290.429 0.756 50 0 CCAARO Cn1ccnc1CC1CC[NH+]([C@@H]2CCN(C)C2=O)CC1 ZINC000116278444 616274607 /nfs/dbraw/zinc/27/46/07/616274607.db2.gz KNMKJNGQISILII-CYBMUJFWSA-N 1 0 276.384 0.905 50 0 CCAARO O=C(c1ccc2c(c1)CC[NH2+]CC2)N1CCC[C@@H]1CO ZINC000888096287 631289676 /nfs/dbraw/zinc/28/96/76/631289676.db2.gz RRXZVFOLPSNPEM-OAHLLOKOSA-N 1 0 274.364 0.972 50 0 CCAARO CN1CCC[C@](O)(C[NH2+]CCc2ccccc2F)C1=O ZINC000012298220 639668002 /nfs/dbraw/zinc/66/80/02/639668002.db2.gz SLYDEOQURPIYNG-HNNXBMFYSA-N 1 0 280.343 0.941 50 0 CCAARO Cc1c[nH]cc1C(=O)NCC(=O)NCC[NH+]1CCCCC1 ZINC000818026881 641291542 /nfs/dbraw/zinc/29/15/42/641291542.db2.gz KYITZMOSMSOXLH-UHFFFAOYSA-N 1 0 292.383 0.655 50 0 CCAARO Cc1ccccc1[C@@H]1CN(C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CCO1 ZINC000877870788 646847394 /nfs/dbraw/zinc/84/73/94/646847394.db2.gz FTRNJPREPPFKQM-SNPRPXQTSA-N 1 0 290.363 0.618 50 0 CCAARO O=C(N[C@@H]1CCNC1=O)C1([NH+]2CCCC2)CCCCC1 ZINC000952991050 649614545 /nfs/dbraw/zinc/61/45/45/649614545.db2.gz OIUTZFFYJKBJHD-GFCCVEGCSA-N 1 0 279.384 0.790 50 0 CCAARO O=C(Nc1ccc(Oc2nn[nH]n2)cc1)[C@H]1CC[NH2+]1 ZINC000952983758 649614614 /nfs/dbraw/zinc/61/46/14/649614614.db2.gz VTAWSDBMIFTDBD-SECBINFHSA-N 1 0 260.257 0.292 50 0 CCAARO [NH3+][C@@H](C1CCC1)C1(O)C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000958528182 649810301 /nfs/dbraw/zinc/81/03/01/649810301.db2.gz NRDGACGDRXKZBY-PSIUFMSWSA-N 1 0 259.371 0.585 50 0 CCAARO Cc1cc(C[NH+]2CCC(O)(C(N)=O)CC2)ccc1F ZINC000585117114 812633583 /nfs/dbraw/zinc/63/35/83/812633583.db2.gz RFIKESQUIXWZRR-UHFFFAOYSA-N 1 0 266.316 0.946 50 0 CCAARO C[C@H](CNS(=O)(=O)C1CC1)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000426401955 812788868 /nfs/dbraw/zinc/78/88/68/812788868.db2.gz POCJFEHXFWZTDD-LPUQOGTASA-N 1 0 299.440 0.139 50 0 CCAARO CC(C)n1cnnc1CCNC(=O)[C@H](C)[NH+](C)C ZINC000426613679 812920059 /nfs/dbraw/zinc/92/00/59/812920059.db2.gz UKJWURDLHFSLJF-JTQLQIEISA-N 1 0 253.350 0.468 50 0 CCAARO O=c1c2ncccc2ncn1C[C@H]1CCC[N@@H+](CCO)C1 ZINC000032540704 816879658 /nfs/dbraw/zinc/87/96/58/816879658.db2.gz JLPLDGDCPPLTRQ-LBPRGKRZSA-N 1 0 288.351 0.496 50 0 CCAARO CO[C@H]1COC[C@@H]1Nc1nc(N(C)C)[nH+]c(C)c1C ZINC000534632379 819323524 /nfs/dbraw/zinc/32/35/24/819323524.db2.gz ZPBIUJUZSABPQH-QWRGUYRKSA-N 1 0 266.345 0.407 50 0 CCAARO CC(=O)NC(C)(C)C[C@@H](C)[NH2+]C1CCS(=O)(=O)CC1 ZINC000820978092 821453772 /nfs/dbraw/zinc/45/37/72/821453772.db2.gz CDCLAYFDMDMNPW-SNVBAGLBSA-N 1 0 290.429 0.847 50 0 CCAARO C[C@@H](CCC(=O)NCC(=O)N(C)C)[NH+]1CCCC1 ZINC000821746068 821469662 /nfs/dbraw/zinc/46/96/62/821469662.db2.gz RIDQWPSNZKPKAS-NSHDSACASA-N 1 0 255.362 0.455 50 0 CCAARO CN1CC[N@H+](C)C[C@@H]1CNC(=O)CCC1CC[NH+](C)CC1 ZINC000823761124 821535711 /nfs/dbraw/zinc/53/57/11/821535711.db2.gz KDUMLKHHUOIPCT-HNNXBMFYSA-N 1 0 296.459 0.470 50 0 CCAARO CC(C)n1cnnc1CN1CCO[C@H](CC[NH3+])C1 ZINC000827346304 821679990 /nfs/dbraw/zinc/67/99/90/821679990.db2.gz IOGVFYKMHRVBPK-LLVKDONJSA-N 1 0 253.350 0.409 50 0 CCAARO O=C(NCc1nncn1C1CCCCC1)[C@@H]1C=CC[NH2+]1 ZINC000827690917 821688124 /nfs/dbraw/zinc/68/81/24/821688124.db2.gz CXQGARRVEJGXCI-LBPRGKRZSA-N 1 0 275.356 0.928 50 0 CCAARO CS(=O)(=O)CCC(=O)N1CCC([NH+]2CCCC2)CC1 ZINC000827911300 821707512 /nfs/dbraw/zinc/70/75/12/821707512.db2.gz SPLCMCDFUFIKDR-UHFFFAOYSA-N 1 0 288.413 0.508 50 0 CCAARO O[C@H]1CN(c2ncccn2)CC[N@@H+](C2CCSCC2)C1 ZINC000828637891 821788700 /nfs/dbraw/zinc/78/87/00/821788700.db2.gz CWCLWVFWFMECFS-CYBMUJFWSA-N 1 0 294.424 0.855 50 0 CCAARO NC(=O)c1ccc(NCCC[N@@H+]2CCC[C@H](O)C2)nc1 ZINC000828627387 821791398 /nfs/dbraw/zinc/79/13/98/821791398.db2.gz JZYNOCMXFIPWBN-LBPRGKRZSA-N 1 0 278.356 0.439 50 0 CCAARO CC/C=C/C(=O)N1CCC([N@@H+]2CCC[C@@H]2C(N)=O)CC1 ZINC000584906948 839518399 /nfs/dbraw/zinc/51/83/99/839518399.db2.gz PBQNXKLMSTZTNK-VUUYWXRKSA-N 1 0 279.384 0.893 50 0 CCAARO Cn1nccc1S(=O)(=O)N[C@@H]1C[C@@H]([NH+](C)C)C1(C)C ZINC000585139406 839620751 /nfs/dbraw/zinc/62/07/51/839620751.db2.gz WDTLOODFAKFBRK-NXEZZACHSA-N 1 0 286.401 0.427 50 0 CCAARO CC(C)[C@@H]1C=CCN1C(=O)[C@H]1CCC[N@H+](CC(N)=O)C1 ZINC000952869480 841573587 /nfs/dbraw/zinc/57/35/87/841573587.db2.gz LJSJMRORFIPRHS-STQMWFEESA-N 1 0 279.384 0.607 50 0 CCAARO CC(C)S(=O)(=O)N1CCC[C@@](CO)(C[NH+](C)C)C1 ZINC000952871713 841576609 /nfs/dbraw/zinc/57/66/09/841576609.db2.gz CDTXVKBXJJHQDK-GFCCVEGCSA-N 1 0 278.418 0.361 50 0 CCAARO Cn1cccc1C[NH2+][C@H](CC(N)=O)C1CCOCC1 ZINC000096494756 230383849 /nfs/dbraw/zinc/38/38/49/230383849.db2.gz JDZUCKXYGFMQER-CYBMUJFWSA-N 1 0 265.357 0.785 50 0 CCAARO COc1ccc([C@@H](NC(=O)C[NH+](C)C)C2CC(O)C2)cn1 ZINC000220594712 230397640 /nfs/dbraw/zinc/39/76/40/230397640.db2.gz NGFIHZAVRVFQQE-KOHJWAIASA-N 1 0 293.367 0.580 50 0 CCAARO [NH3+]CC(=O)NCC(=O)Nc1ccc2c3c(cccc31)CC2 ZINC000124514012 187140624 /nfs/dbraw/zinc/14/06/24/187140624.db2.gz FCKUYOCLYRWAHQ-UHFFFAOYSA-N 1 0 283.331 0.952 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)Cc1cn2ccccc2n1 ZINC000124591410 187145005 /nfs/dbraw/zinc/14/50/05/187145005.db2.gz MPAKAIWUCWTBPJ-LLVKDONJSA-N 1 0 258.325 0.697 50 0 CCAARO O=c1onc(-c2ncccn2)n1CC[NH+]1CCCCC1 ZINC000095958444 185043780 /nfs/dbraw/zinc/04/37/80/185043780.db2.gz NNUHOMPSLCRKPG-UHFFFAOYSA-N 1 0 275.312 0.779 50 0 CCAARO Cn1c(CCNC(=O)CC[C@H]2CCCC[N@@H+]2C)n[nH]c1=O ZINC000095356742 349601782 /nfs/dbraw/zinc/60/17/82/349601782.db2.gz KKWNBYKXAGDUDF-LLVKDONJSA-N 1 0 295.387 0.032 50 0 CCAARO COCC[N@@H+]1CC[C@@H](c2nc3c([nH]2)C(=O)NCCC3)C1 ZINC000095383223 349606338 /nfs/dbraw/zinc/60/63/38/349606338.db2.gz WSSLMTXRAOEMII-SNVBAGLBSA-N 1 0 278.356 0.521 50 0 CCAARO NC(=O)c1ccc(C[N@@H+]2CCC[C@@H]2CS(N)(=O)=O)cc1 ZINC000095397120 349607019 /nfs/dbraw/zinc/60/70/19/349607019.db2.gz IAXQELUOKPBORH-GFCCVEGCSA-N 1 0 297.380 0.038 50 0 CCAARO CC(C)C[C@@](C)(C[NH3+])NS(=O)(=O)c1cn(C)cn1 ZINC000095431217 349610504 /nfs/dbraw/zinc/61/05/04/349610504.db2.gz FEWKPFPNDSRKFC-NSHDSACASA-N 1 0 274.390 0.462 50 0 CCAARO CS[C@H](CO)[C@H](C)NC(=O)C[N@@H+]1CCC[C@@H]1C ZINC000095445646 349611507 /nfs/dbraw/zinc/61/15/07/349611507.db2.gz HKQDFKHOJSIGQB-GARJFASQSA-N 1 0 260.403 0.699 50 0 CCAARO CN(C[C@H](O)C[NH+](C)C)S(=O)(=O)Cc1ccccc1 ZINC000095459876 349612423 /nfs/dbraw/zinc/61/24/23/349612423.db2.gz AMLSHCZHZLFAPZ-CYBMUJFWSA-N 1 0 286.397 0.371 50 0 CCAARO C[C@H]1C[N@H+](Cc2cc(=O)n3ccccc3n2)C[C@@H]1O ZINC000095454168 349612437 /nfs/dbraw/zinc/61/24/37/349612437.db2.gz QXMZIUGDCFQYFD-JQWIXIFHSA-N 1 0 259.309 0.507 50 0 CCAARO Cc1ccc([C@@H]2CN(C(=O)CO)C[C@H]2[NH+](C)C)cc1 ZINC000095528089 349615315 /nfs/dbraw/zinc/61/53/15/349615315.db2.gz DDHDZYXBTLNONV-UONOGXRCSA-N 1 0 262.353 0.843 50 0 CCAARO COC(C[NH+]1CCC(c2ccnn2CCO)CC1)OC ZINC000097095467 349627621 /nfs/dbraw/zinc/62/76/21/349627621.db2.gz PUNNMKPXHGOCOR-UHFFFAOYSA-N 1 0 283.372 0.674 50 0 CCAARO COC[C@@H]([NH2+]CC(=O)N1CCN(C)CC1)c1ccccc1 ZINC000097033207 185156659 /nfs/dbraw/zinc/15/66/59/185156659.db2.gz GBPXJMPXXMACKK-OAHLLOKOSA-N 1 0 291.395 0.738 50 0 CCAARO COC[C@H](O)CN1CCC([NH2+][C@@H]2CCCSC2)CC1 ZINC000097370854 349638816 /nfs/dbraw/zinc/63/88/16/349638816.db2.gz OEBYMHODFMGVNQ-ZIAGYGMSSA-N 1 0 288.457 0.943 50 0 CCAARO COCCn1ccnc1CN1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000097446857 349641173 /nfs/dbraw/zinc/64/11/73/349641173.db2.gz NNAFWDZZRFAGHF-AWEZNQCLSA-N 1 0 293.415 0.009 50 0 CCAARO C[C@H]1CN(C(=O)c2cc(C(F)(F)F)n[nH]2)CC[NH2+]1 ZINC000097773002 349647568 /nfs/dbraw/zinc/64/75/68/349647568.db2.gz USQUXUPLUUEEHH-LURJTMIESA-N 1 0 262.235 0.862 50 0 CCAARO CC(C)[N@@H+]1CCO[C@H](CC(=O)NCc2ccon2)C1 ZINC000097547436 349643364 /nfs/dbraw/zinc/64/33/64/349643364.db2.gz NVIHVCLURQZJBM-GFCCVEGCSA-N 1 0 267.329 0.790 50 0 CCAARO c1cn2nc(N3CC[NH+](C[C@@H]4CCOC4)CC3)ccc2n1 ZINC000097570973 349643470 /nfs/dbraw/zinc/64/34/70/349643470.db2.gz RXYLMUGMWFPHMU-ZDUSSCGKSA-N 1 0 287.367 0.888 50 0 CCAARO CCCC[N@@H+]1CCN(C(=O)Cn2ccnc2)C[C@@H](O)C1 ZINC000097553229 349643588 /nfs/dbraw/zinc/64/35/88/349643588.db2.gz AIPCNQVCNWEPPQ-ZDUSSCGKSA-N 1 0 280.372 0.188 50 0 CCAARO Cc1ccc(C[N@@H+]2CCN(C(=O)CO)C[C@@H](O)C2)cc1C ZINC000097729989 349646309 /nfs/dbraw/zinc/64/63/09/349646309.db2.gz BMSPBGKDNGFIEX-HNNXBMFYSA-N 1 0 292.379 0.301 50 0 CCAARO COCC(=O)N[C@@H]1C[N@H+](Cc2ccccc2C)C[C@H]1CO ZINC000253410291 352534169 /nfs/dbraw/zinc/53/41/69/352534169.db2.gz NDQPBOZWTQOLJR-LSDHHAIUSA-N 1 0 292.379 0.550 50 0 CCAARO COC(=O)c1cnoc1CN1CC[N@H+](C)CC1(C)C ZINC000253419109 352534331 /nfs/dbraw/zinc/53/43/31/352534331.db2.gz WCMUSHCSTPNMNK-UHFFFAOYSA-N 1 0 267.329 0.987 50 0 CCAARO Cc1ncn(-c2cc(N3CC[NH2+]CC3)nc(C)n2)c1C ZINC000206580561 282224784 /nfs/dbraw/zinc/22/47/84/282224784.db2.gz XJRCLDCKKVPNKF-UHFFFAOYSA-N 1 0 272.356 0.997 50 0 CCAARO CCC1(C(=O)N2CCN([C@H]3CC[NH2+]C3)CC2)CC1 ZINC000261577465 282320412 /nfs/dbraw/zinc/32/04/12/282320412.db2.gz OJZREICKYWNVBF-LBPRGKRZSA-N 1 0 251.374 0.683 50 0 CCAARO COCC(=O)N1CCC(C[N@@H+]2CCN(C)C[C@H]2C)CC1 ZINC000085468056 179073490 /nfs/dbraw/zinc/07/34/90/179073490.db2.gz RPLSEBHFIUYWPP-CYBMUJFWSA-N 1 0 283.416 0.507 50 0 CCAARO Cc1nc(C(C)(C)NC(=O)[C@@H]2CC[C@H](C[NH3+])O2)no1 ZINC000261645051 137013600 /nfs/dbraw/zinc/01/36/00/137013600.db2.gz DUHHTFLDHKKCNT-BDAKNGLRSA-N 1 0 268.317 0.236 50 0 CCAARO Cc1ccc(OC[C@H](O)C[NH+](CCO)CCO)cc1C ZINC000002940544 347974687 /nfs/dbraw/zinc/97/46/87/347974687.db2.gz DKXMDEQVOHMKNG-CQSZACIVSA-N 1 0 283.368 0.330 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CCC[NH2+]CC2)cc1 ZINC000004218786 347991164 /nfs/dbraw/zinc/99/11/64/347991164.db2.gz LBZDXFSGDLAAAZ-UHFFFAOYSA-N 1 0 254.355 0.979 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)NCc1ccccc1 ZINC000004497842 347996256 /nfs/dbraw/zinc/99/62/56/347996256.db2.gz IQWIQEJCGYQZPL-AWEZNQCLSA-N 1 0 289.379 0.903 50 0 CCAARO COC(=O)c1ccc(OC[C@H](O)C[NH+](C)C)cc1 ZINC000005524952 348001710 /nfs/dbraw/zinc/00/17/10/348001710.db2.gz SONXOBMWMCSYQI-LLVKDONJSA-N 1 0 253.298 0.775 50 0 CCAARO CCNc1cc(C)[nH+]c(N2CCN(C(C)=O)CC2)n1 ZINC000009620237 348013677 /nfs/dbraw/zinc/01/36/77/348013677.db2.gz AQWCGXHXZIYIRC-UHFFFAOYSA-N 1 0 263.345 0.885 50 0 CCAARO C[NH+](C)CCNC(=O)c1ccc(CN2CCOCC2)cc1 ZINC000013668970 348029545 /nfs/dbraw/zinc/02/95/45/348029545.db2.gz ZYLVODNDVFOOJH-UHFFFAOYSA-N 1 0 291.395 0.810 50 0 CCAARO NNC(=S)NC1CC[NH+](Cc2ccccc2)CC1 ZINC000003313207 347980848 /nfs/dbraw/zinc/98/08/48/347980848.db2.gz BMUIEDMPHSKQQK-UHFFFAOYSA-N 1 0 264.398 0.989 50 0 CCAARO O=C1C[C@@H]2[C@@H](CC[N@@H+]3CC=C4C=C[C@H](O)C[C@]423)CO1 ZINC000019898997 348072951 /nfs/dbraw/zinc/07/29/51/348072951.db2.gz AABHNUONHBHYAE-DNVSUFBTSA-N 1 0 261.321 0.871 50 0 CCAARO C[C@@H]1C[N@@H+](CCn2cnc3c2ncnc3N)C[C@H](C)O1 ZINC000019924909 348073810 /nfs/dbraw/zinc/07/38/10/348073810.db2.gz GKVDMQKSEFKMGT-AOOOYVTPSA-N 1 0 276.344 0.518 50 0 CCAARO Cc1ccc(NC(=O)CC[NH+]2CCN(CCO)CC2)cc1 ZINC000019210640 348058220 /nfs/dbraw/zinc/05/82/20/348058220.db2.gz VDXZWHMUPOFWRS-UHFFFAOYSA-N 1 0 291.395 0.934 50 0 CCAARO NC(=O)CN1CCC[N@H+](Cc2cccs2)CC1 ZINC000030209803 348117843 /nfs/dbraw/zinc/11/78/43/348117843.db2.gz KMULDJZLZFDXOB-UHFFFAOYSA-N 1 0 253.371 0.741 50 0 CCAARO CNc1ncc(S(C)(=O)=O)c([C@@H]2CCC[NH2+]C2)n1 ZINC000077485012 290845761 /nfs/dbraw/zinc/84/57/61/290845761.db2.gz PRKBVZRMXPPCET-MRVPVSSYSA-N 1 0 270.358 0.389 50 0 CCAARO COc1cccc(OC[C@H](O)C[NH2+][C@@H](C)CCO)c1 ZINC000032587006 348135013 /nfs/dbraw/zinc/13/50/13/348135013.db2.gz KFEGBVPAFCKJRS-NWDGAFQWSA-N 1 0 269.341 0.795 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CCC[NH2+]CC2)cc1C(N)=O ZINC000036983827 348176793 /nfs/dbraw/zinc/17/67/93/348176793.db2.gz YSLGSHUCSBIJHX-UHFFFAOYSA-N 1 0 297.380 0.078 50 0 CCAARO O=C(NCc1ccccc1)c1[nH]nc2c1C[NH2+]CC2 ZINC000034789290 348151298 /nfs/dbraw/zinc/15/12/98/348151298.db2.gz PNPFWOMHKZMVCQ-UHFFFAOYSA-N 1 0 256.309 0.985 50 0 CCAARO COc1ccc([C@H](C)NC(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1F ZINC000037032618 348182532 /nfs/dbraw/zinc/18/25/32/348182532.db2.gz QQKKFUSTCATNRR-PTOFAABTSA-N 1 0 282.315 0.734 50 0 CCAARO O=C(Nc1cnn(Cc2ccccc2)c1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037770096 348202828 /nfs/dbraw/zinc/20/28/28/348202828.db2.gz HKFSKMAHYYEBKX-KGLIPLIRSA-N 1 0 286.335 0.593 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)c2ccc3c(c2)CCC3)CCO1 ZINC000041161874 348249486 /nfs/dbraw/zinc/24/94/86/348249486.db2.gz VCNJWPUMNKXQSZ-AWEZNQCLSA-N 1 0 260.337 0.975 50 0 CCAARO Cc1noc(C)c1CC(=O)NCCN1CC[NH+](C)CC1 ZINC000041845655 348260962 /nfs/dbraw/zinc/26/09/62/348260962.db2.gz OHUBMBCXLCNFBK-UHFFFAOYSA-N 1 0 280.372 0.198 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)Cn1cnnn1)c1cccc(F)c1 ZINC000041904213 348261719 /nfs/dbraw/zinc/26/17/19/348261719.db2.gz FZAYALPXHPGFLR-GFCCVEGCSA-N 1 0 292.318 0.231 50 0 CCAARO CC[NH+]1CCN(CCNC(=O)c2cc(C)no2)CC1 ZINC000042590820 348286669 /nfs/dbraw/zinc/28/66/69/348286669.db2.gz KIBSVPGRIICXSK-UHFFFAOYSA-N 1 0 266.345 0.350 50 0 CCAARO Cc1cccc(OCCNC(=O)[C@H]2C[C@H](O)C[NH2+]2)c1 ZINC000042897738 348300589 /nfs/dbraw/zinc/30/05/89/348300589.db2.gz WTYXLBHURXZMIV-WCQYABFASA-N 1 0 264.325 0.213 50 0 CCAARO COc1ccc(S(=O)(=O)N2CC[C@@H](C[NH3+])C2)cc1 ZINC000050246603 348471926 /nfs/dbraw/zinc/47/19/26/348471926.db2.gz HBGYVFIHVIIQSQ-JTQLQIEISA-N 1 0 270.354 0.665 50 0 CCAARO COC(=O)CCCNC(=O)C[N@@H+]1CCC[C@@H]1CCCO ZINC000052761905 348513903 /nfs/dbraw/zinc/51/39/03/348513903.db2.gz PQWNWWSRFQGYPJ-GFCCVEGCSA-N 1 0 286.372 0.293 50 0 CCAARO CCC[NH+]1CCN(c2nc(N)nc3c2nc(C)n3C)CC1 ZINC000057279180 348605683 /nfs/dbraw/zinc/60/56/83/348605683.db2.gz HHCHHNGZNSVYLG-UHFFFAOYSA-N 1 0 289.387 0.786 50 0 CCAARO COCc1cc(=O)[nH]c(NC[C@@H]2CCC[NH2+]C2)n1 ZINC000057329836 348606815 /nfs/dbraw/zinc/60/68/15/348606815.db2.gz GCZPPZPESPHBKJ-SECBINFHSA-N 1 0 252.318 0.328 50 0 CCAARO COC[C@H]1CCC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000062160774 348666799 /nfs/dbraw/zinc/66/67/99/348666799.db2.gz YMXXVSPZKGAOLP-LBPRGKRZSA-N 1 0 256.346 0.204 50 0 CCAARO NC(=O)CN1CCCN(C(=O)Cc2ccc(F)cc2)CC1 ZINC000058401639 348626913 /nfs/dbraw/zinc/62/69/13/348626913.db2.gz PJMKTMIINRBVOY-UHFFFAOYSA-N 1 0 293.342 0.388 50 0 CCAARO CNc1ncccc1CN1C[C@H]([NH+](C)C)C[C@H]1CO ZINC000065420954 348715225 /nfs/dbraw/zinc/71/52/25/348715225.db2.gz PYJVORLXXUBZLW-OLZOCXBDSA-N 1 0 264.373 0.620 50 0 CCAARO O=C(CC[NH+]1CCC(c2cc[nH]n2)CC1)N1CCOCC1 ZINC000065502777 348719619 /nfs/dbraw/zinc/71/96/19/348719619.db2.gz ZCZQIHUHCCMRPY-UHFFFAOYSA-N 1 0 292.383 0.838 50 0 CCAARO Cc1noc(C)c1-n1c(=O)[nH]nc1C1CC[NH+](C)CC1 ZINC000065529879 348720315 /nfs/dbraw/zinc/72/03/15/348720315.db2.gz KKZJGNPLWQCGME-UHFFFAOYSA-N 1 0 277.328 0.975 50 0 CCAARO Cc1cc(NC(=O)CCN2CCC[N@@H+](C)CC2)no1 ZINC000065611080 348724048 /nfs/dbraw/zinc/72/40/48/348724048.db2.gz KDNUZTMJPNXZJY-UHFFFAOYSA-N 1 0 266.345 0.949 50 0 CCAARO CCn1ccnc(N2CC[NH+](C(C)C)CC2)c1=O ZINC000064543252 348702687 /nfs/dbraw/zinc/70/26/87/348702687.db2.gz ZOHFWOGDEPQQQZ-UHFFFAOYSA-N 1 0 250.346 0.794 50 0 CCAARO O=C(C[C@@H]1NC(=O)c2ccccc21)N1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000065370869 348712048 /nfs/dbraw/zinc/71/20/48/348712048.db2.gz UKESURQMUBRVGS-WDMOLILDSA-N 1 0 285.347 0.824 50 0 CCAARO Cc1cc(-n2cnnc2CC2CC[NH2+]CC2)n(C)n1 ZINC000067712662 348782145 /nfs/dbraw/zinc/78/21/45/348782145.db2.gz BBVDJOUJXLTQIV-UHFFFAOYSA-N 1 0 260.345 0.851 50 0 CCAARO CC(C)(C)c1cc(CN2CCO[C@H](C[NH3+])C2)[nH]n1 ZINC000067965745 348791852 /nfs/dbraw/zinc/79/18/52/348791852.db2.gz OJQHRLUOHCOTBD-LLVKDONJSA-N 1 0 252.362 0.867 50 0 CCAARO O=C(CO)NC[C@H]1CCC[N@H+](CCC(F)(F)F)C1 ZINC000067974219 348792367 /nfs/dbraw/zinc/79/23/67/348792367.db2.gz QHKYDDOSPKWFDM-SECBINFHSA-N 1 0 268.279 0.759 50 0 CCAARO C[C@@H](Cn1cccn1)[NH2+]CCCN1CCCC1=O ZINC000069349923 348841800 /nfs/dbraw/zinc/84/18/00/348841800.db2.gz ZLZWQQFERYGRDA-LBPRGKRZSA-N 1 0 250.346 0.874 50 0 CCAARO CCC(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1CC(N)=O ZINC000069601124 348853898 /nfs/dbraw/zinc/85/38/98/348853898.db2.gz ZYVHKTLLVRFTBF-GHMZBOCLSA-N 1 0 253.346 0.337 50 0 CCAARO CC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1CC(=O)NCC1CC1 ZINC000069597808 348854577 /nfs/dbraw/zinc/85/45/77/348854577.db2.gz ADKLQASUSHEHCD-LSDHHAIUSA-N 1 0 293.411 0.988 50 0 CCAARO O=C(C[N@@H+]1CCCC[C@@H]1Cn1cccn1)N1CCNC1=O ZINC000069632339 348856719 /nfs/dbraw/zinc/85/67/19/348856719.db2.gz NWZFAUPZBBZWAU-GFCCVEGCSA-N 1 0 291.355 0.289 50 0 CCAARO CN(Cc1nccn1C)CC1CC[NH+](CCO)CC1 ZINC000069656489 348857444 /nfs/dbraw/zinc/85/74/44/348857444.db2.gz WHUPDIINBYTBJO-UHFFFAOYSA-N 1 0 266.389 0.556 50 0 CCAARO CC(C)(O)C[NH+]1CCN(C(=O)CC(F)(F)F)CC1 ZINC000069741603 348859726 /nfs/dbraw/zinc/85/97/26/348859726.db2.gz CAAIMTKEBROHCE-UHFFFAOYSA-N 1 0 268.279 0.854 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CCCN1C(=O)[C@@H]1CCOC1 ZINC000069809602 348862645 /nfs/dbraw/zinc/86/26/45/348862645.db2.gz BMKDKNSNUJMASS-OLZOCXBDSA-N 1 0 270.373 0.592 50 0 CCAARO Cc1cnn(C[C@@H]2CCC[N@@H+]2CC(=O)N2CCC2)c1 ZINC000070040113 348869894 /nfs/dbraw/zinc/86/98/94/348869894.db2.gz PIRBZIZUQJCJLA-ZDUSSCGKSA-N 1 0 262.357 0.888 50 0 CCAARO C[NH2+][C@@H]1CCN(c2cc(NC3(C)CC3)nc(N)n2)C1 ZINC000072115231 348915025 /nfs/dbraw/zinc/91/50/25/348915025.db2.gz SWMBJEKDAKSPJW-SECBINFHSA-N 1 0 262.361 0.821 50 0 CCAARO NC(=O)COc1cccc(C[NH2+]CCn2cccn2)c1 ZINC000072267772 348917605 /nfs/dbraw/zinc/91/76/05/348917605.db2.gz KEKHCFVGBZZMHW-UHFFFAOYSA-N 1 0 274.324 0.537 50 0 CCAARO Cc1n[nH]cc1C[NH2+][C@H]1CCN(S(C)(=O)=O)C[C@@H]1C ZINC000072300523 348920324 /nfs/dbraw/zinc/92/03/24/348920324.db2.gz ORXGKGABLKSXFA-CABZTGNLSA-N 1 0 286.401 0.478 50 0 CCAARO COc1ncnc(N)c1C[NH2+]CC[C@@H]1CCCO1 ZINC000072312298 348921147 /nfs/dbraw/zinc/92/11/47/348921147.db2.gz HMANPXUAMOLWBV-VIFPVBQESA-N 1 0 252.318 0.726 50 0 CCAARO [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1CCC(c2ncc[nH]2)CC1 ZINC000072428708 348921985 /nfs/dbraw/zinc/92/19/85/348921985.db2.gz NPBHUTQBSQMQPL-LBPRGKRZSA-N 1 0 288.355 0.409 50 0 CCAARO c1ccc(C[NH2+]C[C@@H]([C@H]2CCOC2)N2CCOCC2)nc1 ZINC000075763646 349050386 /nfs/dbraw/zinc/05/03/86/349050386.db2.gz KWWFMSCQBPXVKL-HOCLYGCPSA-N 1 0 291.395 0.909 50 0 CCAARO O=C(C[NH2+]C[C@H]1CCCN1c1cccnn1)NCC1CC1 ZINC000075128871 349023267 /nfs/dbraw/zinc/02/32/67/349023267.db2.gz WFKHENKRDPNHOC-CYBMUJFWSA-N 1 0 289.383 0.561 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(CCC(=O)NC2CCCC2)CC1 ZINC000075132831 349023804 /nfs/dbraw/zinc/02/38/04/349023804.db2.gz FWEKNSBCPFBKHR-CYBMUJFWSA-N 1 0 283.416 0.434 50 0 CCAARO CCN1CCO[C@@H](C(=O)NCC[NH+]2CCC(C)CC2)C1 ZINC000076061090 349067626 /nfs/dbraw/zinc/06/76/26/349067626.db2.gz WLHKTEJTRDKGKQ-CQSZACIVSA-N 1 0 283.416 0.555 50 0 CCAARO CN(C[C@@H]1C[N@H+](C[C@@H]2CCOC2)CCO1)c1cccnn1 ZINC000083859246 349311818 /nfs/dbraw/zinc/31/18/18/349311818.db2.gz LVUWHKZBLCJIBS-UONOGXRCSA-N 1 0 292.383 0.650 50 0 CCAARO COCC[N@@H+]1CC[C@@]2(C1)NC(=O)N(C(C)C)C2=O ZINC000084597348 349323936 /nfs/dbraw/zinc/32/39/36/349323936.db2.gz QFJQGLBWGDNZIY-LBPRGKRZSA-N 1 0 255.318 0.038 50 0 CCAARO Cc1n[nH]cc1S(=O)(=O)N[C@H]1CCCC[C@@H]1C[NH3+] ZINC000089108123 349374786 /nfs/dbraw/zinc/37/47/86/349374786.db2.gz GHGNKHGAVRUHKX-ZJUUUORDSA-N 1 0 272.374 0.514 50 0 CCAARO CCSCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 ZINC000089275265 349381450 /nfs/dbraw/zinc/38/14/50/349381450.db2.gz HSLOPQLSLBQYCW-RYUDHWBXSA-N 1 0 292.470 0.591 50 0 CCAARO C[C@@H]([NH2+]C[C@H]1CCCn2ccnc21)C(=O)N1CCOCC1 ZINC000089420186 349386294 /nfs/dbraw/zinc/38/62/94/349386294.db2.gz IDYRJJKVVFFRFY-CHWSQXEVSA-N 1 0 292.383 0.597 50 0 CCAARO CC[NH+]1CCN(CCNC(=O)Nc2cc(C)nn2C)CC1 ZINC000089977333 349417982 /nfs/dbraw/zinc/41/79/82/349417982.db2.gz GBWHPTJWQKEEON-UHFFFAOYSA-N 1 0 294.403 0.488 50 0 CCAARO C[N@@H+]1CCC[C@@H](CCC(=O)NCc2cc(=O)[nH]cn2)C1 ZINC000091452178 180158972 /nfs/dbraw/zinc/15/89/72/180158972.db2.gz NQPRXEZDKUAJCT-NSHDSACASA-N 1 0 278.356 0.508 50 0 CCAARO Cc1nnc(CCN2CC3(CC[NH2+]CC3)CCC2=O)[nH]1 ZINC000091411258 180149161 /nfs/dbraw/zinc/14/91/61/180149161.db2.gz TZEGTYKMCDLKPB-UHFFFAOYSA-N 1 0 277.372 0.648 50 0 CCAARO CC[N@@H+]1CCC[C@@](C)(C(=O)NCCc2nnc(N)s2)C1 ZINC000091536059 180182403 /nfs/dbraw/zinc/18/24/03/180182403.db2.gz IKERPZKYTZVDKP-CYBMUJFWSA-N 1 0 297.428 0.901 50 0 CCAARO COCc1noc(CN2C[C@H]([NH+](C)C)[C@@H](C3CC3)C2)n1 ZINC000091679685 180226629 /nfs/dbraw/zinc/22/66/29/180226629.db2.gz SIBVBTAQPSXVTM-NEPJUHHUSA-N 1 0 280.372 0.988 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCCN(c2ccncn2)CC1 ZINC000091950762 180291136 /nfs/dbraw/zinc/29/11/36/180291136.db2.gz NRCLFBCZNJAEIJ-CYBMUJFWSA-N 1 0 250.346 0.760 50 0 CCAARO Cc1noc2ncnc(N3C[C@H](CO)[C@H](C[NH+](C)C)C3)c12 ZINC000092047074 180311794 /nfs/dbraw/zinc/31/17/94/180311794.db2.gz BJKKMFQEADXPKN-GHMZBOCLSA-N 1 0 291.355 0.533 50 0 CCAARO Cn1ccnc1CN1C[C@H](CO)[C@H](C[NH+]2CCCC2)C1 ZINC000091974213 180296908 /nfs/dbraw/zinc/29/69/08/180296908.db2.gz XVMUAJVEZBBDSC-ZIAGYGMSSA-N 1 0 278.400 0.556 50 0 CCAARO CCOC[C@H](O)CNc1nc(N)[nH+]c(CC)c1C ZINC000092078293 180318261 /nfs/dbraw/zinc/31/82/61/180318261.db2.gz RHAIJTLBCDHJIB-SECBINFHSA-N 1 0 254.334 0.739 50 0 CCAARO C[C@H](C(=O)OC(C)(C)C)N1CCN(C(=O)C[NH+](C)C)CC1 ZINC000150991623 350489447 /nfs/dbraw/zinc/48/94/47/350489447.db2.gz KPOICNAEQRUCEC-GFCCVEGCSA-N 1 0 299.415 0.422 50 0 CCAARO CCOc1ccccc1CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000150932576 350487615 /nfs/dbraw/zinc/48/76/15/350487615.db2.gz TYJPOLBOUCFSBP-NEPJUHHUSA-N 1 0 264.325 0.424 50 0 CCAARO CC[C@H]1C(=O)NCCN1C(=O)C[C@H]([NH3+])c1ccccc1 ZINC000110689889 186312917 /nfs/dbraw/zinc/31/29/17/186312917.db2.gz VJGKVUAWEFSNPR-STQMWFEESA-N 1 0 275.352 0.814 50 0 CCAARO C[C@H]([NH3+])C(=O)N1CCC[C@H]1CN1C[C@@H](C)O[C@H](C)C1 ZINC000166155406 350796641 /nfs/dbraw/zinc/79/66/41/350796641.db2.gz HGMSEJWIYYSGPV-NDBYEHHHSA-N 1 0 269.389 0.434 50 0 CCAARO Cn1c(SCCC[NH+](C)C)nnc1N1CCOCC1 ZINC000170591248 350845803 /nfs/dbraw/zinc/84/58/03/350845803.db2.gz JTKDZCKMIIZEEF-UHFFFAOYSA-N 1 0 285.417 0.696 50 0 CCAARO CCCC(=O)NC[C@H]1CCCN(C(=O)C[NH+](C)C)C1 ZINC000170763023 350858891 /nfs/dbraw/zinc/85/88/91/350858891.db2.gz ZLPWDIKQDDQESX-GFCCVEGCSA-N 1 0 269.389 0.703 50 0 CCAARO CC(C)C[NH+]1CCN(C(=O)NCCCC(=O)N(C)C)CC1 ZINC000193841463 351846241 /nfs/dbraw/zinc/84/62/41/351846241.db2.gz PBHDSSKNMUKOQK-UHFFFAOYSA-N 1 0 298.431 0.838 50 0 CCAARO Cc1nn[nH]c1C(=O)NC[C@H]1CC[N@@H+](CC(C)C)C1 ZINC000194306885 351863516 /nfs/dbraw/zinc/86/35/16/351863516.db2.gz OIASIJUZESIQSZ-LLVKDONJSA-N 1 0 265.361 0.821 50 0 CCAARO COC(=O)[C@@]12C[NH2+]C[C@@H]1CCN2C(=O)OC(C)(C)C ZINC000205362110 351924712 /nfs/dbraw/zinc/92/47/12/351924712.db2.gz JLWQTCIZMBJTKI-TVQRCGJNSA-N 1 0 270.329 0.758 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)c1cn[nH]c1 ZINC000215439103 351936089 /nfs/dbraw/zinc/93/60/89/351936089.db2.gz WDTXUQBBQYCJRO-QWRGUYRKSA-N 1 0 252.318 0.247 50 0 CCAARO OC[C@H]1CCC[N@@H+]1C[C@H]1CCCN1CCC1OCCO1 ZINC000215573074 351936672 /nfs/dbraw/zinc/93/66/72/351936672.db2.gz FVWOJMYIKZJHRG-ZIAGYGMSSA-N 1 0 284.400 0.671 50 0 CCAARO Cn1ccnc1C(=O)N1CCCO[C@@H](C[NH+]2CCCC2)C1 ZINC000216061060 351939354 /nfs/dbraw/zinc/93/93/54/351939354.db2.gz TVJKJJUGZUNCAN-ZDUSSCGKSA-N 1 0 292.383 0.747 50 0 CCAARO O=C(Cc1cccs1)NC[C@@]1(O)CCC[NH2+]C1 ZINC000216143493 351940208 /nfs/dbraw/zinc/94/02/08/351940208.db2.gz MEGYZKWTCTUYRY-GFCCVEGCSA-N 1 0 254.355 0.521 50 0 CCAARO C[N@@H+](Cc1cccc(Cn2cccn2)c1)C[C@@H](O)CO ZINC000216336710 351941085 /nfs/dbraw/zinc/94/10/85/351941085.db2.gz SQNMPZGJEZDQRH-OAHLLOKOSA-N 1 0 275.352 0.716 50 0 CCAARO Cc1nnc(CNC(=O)[C@H]2CCc3nc[nH]c3C2)o1 ZINC000225511310 352008418 /nfs/dbraw/zinc/00/84/18/352008418.db2.gz ATTGHUSMYOXFCJ-QMMMGPOBSA-N 1 0 261.285 0.522 50 0 CCAARO CN(Cc1ccon1)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000219328213 351967457 /nfs/dbraw/zinc/96/74/57/351967457.db2.gz UFKSIAPDLHZFLS-UHFFFAOYSA-N 1 0 274.328 0.888 50 0 CCAARO C[N@H+](C[C@H](O)CN1CCOCC1)[C@@H]1C=CCCC1 ZINC000229862497 352097940 /nfs/dbraw/zinc/09/79/40/352097940.db2.gz IIOAIGRWBMVIIN-KGLIPLIRSA-N 1 0 254.374 0.720 50 0 CCAARO CC(C)c1nc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cs1 ZINC000236841839 352220972 /nfs/dbraw/zinc/22/09/72/352220972.db2.gz ADDAGWYQUKNMLO-ZJUUUORDSA-N 1 0 269.370 0.606 50 0 CCAARO C[C@]([NH3+])(C(=O)N1CCC[C@@H](Cn2cncn2)C1)C1CC1 ZINC000237374348 352261559 /nfs/dbraw/zinc/26/15/59/352261559.db2.gz YGQJRGWGHLNNIK-BXUZGUMPSA-N 1 0 277.372 0.644 50 0 CCAARO C[N@H+](CCCn1cnnn1)Cc1ccc2nonc2c1 ZINC000244874895 352315232 /nfs/dbraw/zinc/31/52/32/352315232.db2.gz XJDXKSZFIBPQKH-UHFFFAOYSA-N 1 0 273.300 0.731 50 0 CCAARO CN1CCO[C@H](C(=O)N2CCC[N@@H+]3CCC[C@H]3C2)C1 ZINC000245338635 352317027 /nfs/dbraw/zinc/31/70/27/352317027.db2.gz NKWYMAHCDKLDKM-STQMWFEESA-N 1 0 267.373 0.014 50 0 CCAARO Cc1noc(CN2CCN(C(=O)[C@@H]3CCC[C@H]3[NH3+])CC2)n1 ZINC000237689039 352278854 /nfs/dbraw/zinc/27/88/54/352278854.db2.gz QUFZQXGOCIOBQS-VXGBXAGGSA-N 1 0 293.371 0.150 50 0 CCAARO Cn1cc([C@@]2(C)CN(C(=O)[C@](C)([NH3+])C3CC3)CCO2)cn1 ZINC000237710700 352279992 /nfs/dbraw/zinc/27/99/92/352279992.db2.gz GQNNXBCRRZRAKS-HUUCEWRRSA-N 1 0 292.383 0.622 50 0 CCAARO CC[N@@H+]1CC[C@@H]2[C@@H](C1)OCCN2C(=O)Cc1cccnc1 ZINC000241930366 352305854 /nfs/dbraw/zinc/30/58/54/352305854.db2.gz UHZZPRIZOPDDDA-HUUCEWRRSA-N 1 0 289.379 0.946 50 0 CCAARO Cc1nc(CC(C)C)cc(C(=O)N2CCO[C@@H](C[NH3+])C2)n1 ZINC000244691569 352310631 /nfs/dbraw/zinc/31/06/31/352310631.db2.gz JFCOSBCDHKJXIZ-ZDUSSCGKSA-N 1 0 292.383 0.783 50 0 CCAARO Cc1ccn(CC[N@H+]2C[C@H]3CCC[C@@H](C2)NC3=O)n1 ZINC000244659405 352310693 /nfs/dbraw/zinc/31/06/93/352310693.db2.gz HCCDRUDYQNTERZ-OLZOCXBDSA-N 1 0 262.357 0.792 50 0 CCAARO Cc1csc(CN2CCN([C@@H]3CC[NH2+]C3)CC2)n1 ZINC000244718846 352311712 /nfs/dbraw/zinc/31/17/12/352311712.db2.gz LRYLAUIIDPFHGQ-GFCCVEGCSA-N 1 0 266.414 0.931 50 0 CCAARO Cc1ccnn1CCN1CC[N@H+](CC2CC2)[C@@H](CCO)C1 ZINC000244787854 352312937 /nfs/dbraw/zinc/31/29/37/352312937.db2.gz QEWAUWOUIJEOKX-INIZCTEOSA-N 1 0 292.427 0.970 50 0 CCAARO O=c1[nH]ccn1CCN1CCC([N@@H+]2CCC[C@H](O)C2)CC1 ZINC000244852914 352314032 /nfs/dbraw/zinc/31/40/32/352314032.db2.gz VBRMFSVBGWAHMP-AWEZNQCLSA-N 1 0 294.399 0.098 50 0 CCAARO O=C([C@@H]1CCC[NH2+]C1)N1CCO[C@@H]([C@H]2CCCO2)C1 ZINC000246491500 352369584 /nfs/dbraw/zinc/36/95/84/352369584.db2.gz DRNANSGWNHUUDM-JHJVBQTASA-N 1 0 268.357 0.392 50 0 CCAARO COC[C@H](C)S(=O)(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000246640917 352376541 /nfs/dbraw/zinc/37/65/41/352376541.db2.gz DWAIMTBVHSQKLF-QWRGUYRKSA-N 1 0 262.375 0.131 50 0 CCAARO C[C@H](C(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1C)N1CCOCC1 ZINC000248137183 352432124 /nfs/dbraw/zinc/43/21/24/352432124.db2.gz PDTVFOFNSOUGCV-RBSFLKMASA-N 1 0 295.427 0.792 50 0 CCAARO CC(C)CCC[C@H](C)[NH2+][C@H]1CS(=O)(=O)C[C@H]1O ZINC000248243702 352433432 /nfs/dbraw/zinc/43/34/32/352433432.db2.gz FWFJBLFSYAHYQY-SDDRHHMPSA-N 1 0 263.403 0.949 50 0 CCAARO COCC[N@@H+]1CCOC[C@H]2CCN(C(=O)C(C)C)C[C@H]21 ZINC000257179187 352548241 /nfs/dbraw/zinc/54/82/41/352548241.db2.gz IBBUAOYWYHUTTL-ZIAGYGMSSA-N 1 0 284.400 0.838 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)c2cn[nH]c2)C1 ZINC000252502615 352518322 /nfs/dbraw/zinc/51/83/22/352518322.db2.gz URQCFPSHWBTCOI-SNVBAGLBSA-N 1 0 252.318 0.108 50 0 CCAARO C[NH2+][C@@H]1CCCN(S(=O)(=O)[C@@H](C)CCOC)C1 ZINC000252523112 352519384 /nfs/dbraw/zinc/51/93/84/352519384.db2.gz BXAGTIKAQLZNEZ-WDEREUQCSA-N 1 0 264.391 0.425 50 0 CCAARO CN1CCC[C@@](O)(C[N@@H+]2CCCC[C@H]2CCO)C1 ZINC000253388910 352532219 /nfs/dbraw/zinc/53/22/19/352532219.db2.gz XSTLTFYNPAJUAG-KBPBESRZSA-N 1 0 256.390 0.680 50 0 CCAARO COc1cccc2sc(NC(=O)[C@@H]3C[C@H](O)C[NH2+]3)nc21 ZINC000299751664 354046666 /nfs/dbraw/zinc/04/66/66/354046666.db2.gz RFEHPTPZPCOWIL-YUMQZZPRSA-N 1 0 293.348 0.966 50 0 CCAARO CNC(=O)c1ccc(CNC(=O)[C@@H]([NH3+])CCSC)o1 ZINC000299764511 354048873 /nfs/dbraw/zinc/04/88/73/354048873.db2.gz IKLLVTJSXLUGQQ-VIFPVBQESA-N 1 0 285.369 0.336 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2cnc[nH]2)CC1 ZINC000299760108 354048937 /nfs/dbraw/zinc/04/89/37/354048937.db2.gz RNHPIKRLLNPDEJ-UHFFFAOYSA-N 1 0 266.345 0.498 50 0 CCAARO COCCC[N@@H+]1CC[C@@H](CNC(=O)c2[nH]nnc2C)C1 ZINC000299773760 354049633 /nfs/dbraw/zinc/04/96/33/354049633.db2.gz DPYPWDKYPGUGNI-NSHDSACASA-N 1 0 281.360 0.201 50 0 CCAARO Nc1nc(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)cs1 ZINC000299776599 354050534 /nfs/dbraw/zinc/05/05/34/354050534.db2.gz ACSHBINVXATSBA-WPRPVWTQSA-N 1 0 282.369 0.318 50 0 CCAARO O=C(c1cn[nH]c1)N1CCCO[C@@H](C[NH+]2CCCC2)C1 ZINC000299790965 354052806 /nfs/dbraw/zinc/05/28/06/354052806.db2.gz CWFGMCKKIMIYPS-ZDUSSCGKSA-N 1 0 278.356 0.737 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)Cc1cc(C)no1 ZINC000299786922 354052825 /nfs/dbraw/zinc/05/28/25/354052825.db2.gz NZCUZYCLSPDZAB-STQMWFEESA-N 1 0 281.356 0.749 50 0 CCAARO CNC(=O)CCN(C)C(=O)c1cc(C)ccc1OCC[NH3+] ZINC000299789601 354052899 /nfs/dbraw/zinc/05/28/99/354052899.db2.gz YHVRDEGPEDCJKH-UHFFFAOYSA-N 1 0 293.367 0.541 50 0 CCAARO CS[C@@H]1CC[N@H+](CCC(=O)N2CCN(C)CC2)C1 ZINC000328597860 354233005 /nfs/dbraw/zinc/23/30/05/354233005.db2.gz JDEMOIHYFVNCNC-GFCCVEGCSA-N 1 0 271.430 0.588 50 0 CCAARO CNC(=O)[C@@H]1CC[N@H+](CC(=O)NC2CCCCCC2)C1 ZINC000331590521 354614695 /nfs/dbraw/zinc/61/46/95/354614695.db2.gz SNQIDAMWTQKLCH-GFCCVEGCSA-N 1 0 281.400 0.893 50 0 CCAARO C[NH+]1CCC(O)(CNC(=O)CCC(F)(F)F)CC1 ZINC000354733814 356485878 /nfs/dbraw/zinc/48/58/78/356485878.db2.gz NSNDRUOZLABSJH-UHFFFAOYSA-N 1 0 268.279 0.902 50 0 CCAARO COc1ccnc(C[N@@H+]2CC[C@H](CC(N)=O)C2)c1OC ZINC000367989830 357303351 /nfs/dbraw/zinc/30/33/51/357303351.db2.gz SEOBABSEGPCDCI-SNVBAGLBSA-N 1 0 279.340 0.796 50 0 CCAARO NC(=O)[C@@H]([NH2+][C@H]1CCc2ncnn2C1)c1ccccc1 ZINC000075603429 283314230 /nfs/dbraw/zinc/31/42/30/283314230.db2.gz SOEVOJQRAVUPHT-AAEUAGOBSA-N 1 0 271.324 0.409 50 0 CCAARO Cn1cc(S(=O)(=O)N2CC[C@@H]([NH+]3CCCCC3)C2)cn1 ZINC000329208609 202232874 /nfs/dbraw/zinc/23/28/74/202232874.db2.gz BTLYSLHXCSLGBM-GFCCVEGCSA-N 1 0 298.412 0.669 50 0 CCAARO C[NH+](C)CCN1CCN(C(=O)C[C@@H]2CCOC2)CCC1=O ZINC000584887049 359227060 /nfs/dbraw/zinc/22/70/60/359227060.db2.gz VUEZATUUBOIGGH-ZDUSSCGKSA-N 1 0 297.399 0.036 50 0 CCAARO Cc1c[nH]c([C@H](C)NC(=O)CN(C)C2CC[NH2+]CC2)n1 ZINC000584891027 359230752 /nfs/dbraw/zinc/23/07/52/359230752.db2.gz QASKQKZEDUYPJB-NSHDSACASA-N 1 0 279.388 0.579 50 0 CCAARO O[C@H]1COC[C@@H]1[NH2+]C1CCN(Cc2ccco2)CC1 ZINC000584891521 359231909 /nfs/dbraw/zinc/23/19/09/359231909.db2.gz KJTQVIISQYGRDQ-KBPBESRZSA-N 1 0 266.341 0.593 50 0 CCAARO CCN1CCN(C(=O)C[C@@H]2C[N@@H+](C(C)C)CCO2)CC1=O ZINC000584892662 359232922 /nfs/dbraw/zinc/23/29/22/359232922.db2.gz IURVMJDKXLKSCX-CYBMUJFWSA-N 1 0 297.399 0.176 50 0 CCAARO CN(CC1CC[NH+](CCO)CC1)C(=O)c1cncnc1 ZINC000584892737 359233541 /nfs/dbraw/zinc/23/35/41/359233541.db2.gz IRLRKQMJFSZQML-UHFFFAOYSA-N 1 0 278.356 0.253 50 0 CCAARO CSCC(=O)N1CCN([C@@H]2C[NH+]3CCC2CC3)CC1 ZINC000584895192 359235725 /nfs/dbraw/zinc/23/57/25/359235725.db2.gz KTBXBFNUVBKKSO-CYBMUJFWSA-N 1 0 283.441 0.588 50 0 CCAARO CN1CCN(C)[C@H](C[NH2+]C2CSCCSC2)C1 ZINC000584896089 359236719 /nfs/dbraw/zinc/23/67/19/359236719.db2.gz YWAWQECUJUTWHJ-GFCCVEGCSA-N 1 0 275.487 0.670 50 0 CCAARO O=C([C@H]1C=CC[NH2+]1)N1CCC(Oc2ncccn2)CC1 ZINC000584900686 359240561 /nfs/dbraw/zinc/24/05/61/359240561.db2.gz LPXBASKXJFFLFZ-GFCCVEGCSA-N 1 0 274.324 0.374 50 0 CCAARO CCS(=O)(=O)CC(=O)NCC[NH2+]C1CCCCCC1 ZINC000236994621 189858038 /nfs/dbraw/zinc/85/80/38/189858038.db2.gz YAVQADTWSGYBRA-UHFFFAOYSA-N 1 0 290.429 0.850 50 0 CCAARO COc1cncnc1NC(=O)N[C@H]1CC[NH2+]C1(C)C ZINC000333371248 205261664 /nfs/dbraw/zinc/26/16/64/205261664.db2.gz VAIWRRRZMNLODL-VIFPVBQESA-N 1 0 265.317 0.747 50 0 CCAARO O=C(N[C@@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1)C1(CO)CC1 ZINC000244734675 189910401 /nfs/dbraw/zinc/91/04/01/189910401.db2.gz NJRFPKKWBSVIKO-JHJVBQTASA-N 1 0 282.384 0.014 50 0 CCAARO O=C(N[C@@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1)c1cc[nH]c1 ZINC000244874621 189914655 /nfs/dbraw/zinc/91/46/55/189914655.db2.gz XEMICWMQFLFOHI-MGPQQGTHSA-N 1 0 277.368 0.884 50 0 CCAARO CCCOCc1ccccc1CNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000277743533 193746037 /nfs/dbraw/zinc/74/60/37/193746037.db2.gz YGGRFOHEVQYIOM-LSDHHAIUSA-N 1 0 292.379 0.952 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N2CCCC[C@H]2C[NH3+])C1 ZINC000252173303 296394218 /nfs/dbraw/zinc/39/42/18/296394218.db2.gz OKRHMULBXBRZDZ-NEPJUHHUSA-N 1 0 275.418 0.776 50 0 CCAARO Cc1cc(C[C@@H]2COC[C@@H]2NC(=O)C[NH+]2CCCC2)on1 ZINC000095354804 291901752 /nfs/dbraw/zinc/90/17/52/291901752.db2.gz SFCTYXCMAZZVNR-OCCSQVGLSA-N 1 0 293.367 0.753 50 0 CCAARO O=C(N[C@H](CO)C[NH+]1CCCCC1)c1ccon1 ZINC000288421941 197073484 /nfs/dbraw/zinc/07/34/84/197073484.db2.gz HHQYKYMCTXQHDD-JTQLQIEISA-N 1 0 253.302 0.251 50 0 CCAARO CCc1nsc(N2CCC[C@](O)(C[NH+](C)C)C2)n1 ZINC000521398534 256847209 /nfs/dbraw/zinc/84/72/09/256847209.db2.gz MOJGJQJOKUCZKE-LBPRGKRZSA-N 1 0 270.402 0.993 50 0 CCAARO C[NH+]1CCC(N2CCN(c3ncccn3)CC2)CC1 ZINC000000757097 388753309 /nfs/dbraw/zinc/75/33/09/388753309.db2.gz HRFQKMIRSUISCK-UHFFFAOYSA-N 1 0 261.373 0.693 50 0 CCAARO CC[NH+]1CCN(C[C@H](O)COC2CCCC2)CC1 ZINC000022917967 388799038 /nfs/dbraw/zinc/79/90/38/388799038.db2.gz KKXMVFDQPHMAIG-ZDUSSCGKSA-N 1 0 256.390 0.944 50 0 CCAARO COCc1cc(CNC(=O)[C@H]2C[NH2+]CCO2)ccc1F ZINC000187705587 388892139 /nfs/dbraw/zinc/89/21/39/388892139.db2.gz CFRJGOVYNHGOGV-CYBMUJFWSA-N 1 0 282.315 0.577 50 0 CCAARO CCn1cnnc1CNC(=O)N1CC[NH+](CC(C)C)CC1 ZINC000046964807 388877850 /nfs/dbraw/zinc/87/78/50/388877850.db2.gz WLIRXNURDYBMQJ-UHFFFAOYSA-N 1 0 294.403 0.781 50 0 CCAARO CN(C)S(=O)(=O)NCC[NH2+]Cc1cccc2[nH]ccc21 ZINC000291424096 388922019 /nfs/dbraw/zinc/92/20/19/388922019.db2.gz IJEOXPSCCISRKK-UHFFFAOYSA-N 1 0 296.396 0.654 50 0 CCAARO COC(=O)C(C(=O)OC)=C(/C=C/[NH+](C)C)N(C)C ZINC000055502067 388931779 /nfs/dbraw/zinc/93/17/79/388931779.db2.gz VTECJPJZTJVMDV-BQYQJAHWSA-N 1 0 256.302 0.223 50 0 CCAARO CC(C)[C@@H]1CN(CC(N)=O)CCC[N@@H+]1CC1CC1 ZINC000071753244 388958015 /nfs/dbraw/zinc/95/80/15/388958015.db2.gz RBVAQSWEFLCDIP-ZDUSSCGKSA-N 1 0 253.390 0.914 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)NCc2ccc3nonc3c2)C1 ZINC000072430427 388963481 /nfs/dbraw/zinc/96/34/81/388963481.db2.gz DXYGXZGCPONFRS-VHSXEESVSA-N 1 0 260.297 0.966 50 0 CCAARO CC(=O)NCCNc1cc(N2CCOCC2)nc(C)[nH+]1 ZINC000072437055 388963679 /nfs/dbraw/zinc/96/36/79/388963679.db2.gz SNOXQOBFBLCMAU-UHFFFAOYSA-N 1 0 279.344 0.170 50 0 CCAARO CCc1nc(N2CC[N@H+](C)[C@H](CCO)C2)ncc1C ZINC000072448093 388964730 /nfs/dbraw/zinc/96/47/30/388964730.db2.gz SPEHGZKYPCHLTP-GFCCVEGCSA-N 1 0 264.373 0.850 50 0 CCAARO O=C(C[C@@H]1COCC[NH2+]1)N1CCC(c2ncc[nH]2)CC1 ZINC000072478950 388965344 /nfs/dbraw/zinc/96/53/44/388965344.db2.gz LFMMIYDUCQRGRY-GFCCVEGCSA-N 1 0 278.356 0.494 50 0 CCAARO O[C@]1(CNCc2ccc3c(c2)OCCCO3)CC[NH2+]C1 ZINC000072479177 388965420 /nfs/dbraw/zinc/96/54/20/388965420.db2.gz DDCYPXCRUHUBTO-OAHLLOKOSA-N 1 0 278.352 0.662 50 0 CCAARO Cc1ccncc1NC(=O)C(=O)NCC[N@@H+](C)C(C)C ZINC000096410746 389060380 /nfs/dbraw/zinc/06/03/80/389060380.db2.gz AFWYJJSIYWVOQH-UHFFFAOYSA-N 1 0 278.356 0.785 50 0 CCAARO CC[N@H+](CCNC(=O)Nc1cccn(C)c1=O)C1CC1 ZINC000096435160 389061612 /nfs/dbraw/zinc/06/16/12/389061612.db2.gz CWIDRIAZNKSNJH-UHFFFAOYSA-N 1 0 278.356 0.991 50 0 CCAARO C[C@@H](C(=O)NCCN1C[C@H](C)C[C@H](C)C1)S(C)(=O)=O ZINC000106512102 389093216 /nfs/dbraw/zinc/09/32/16/389093216.db2.gz HDYQTQMUHKSKDW-TUAOUCFPSA-N 1 0 290.429 0.514 50 0 CCAARO O=C([C@H]1Cc2ccccc2C(=O)N1)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000097610122 389068127 /nfs/dbraw/zinc/06/81/27/389068127.db2.gz LCSHUYQINPLKFE-MBNYWOFBSA-N 1 0 285.347 0.019 50 0 CCAARO COCCNC(=O)N1CCCC[C@@H]([NH+]2CCN(C)CC2)C1 ZINC000093886193 389037738 /nfs/dbraw/zinc/03/77/38/389037738.db2.gz URAXJYKFAQWVQJ-CQSZACIVSA-N 1 0 298.431 0.444 50 0 CCAARO CCOCC[N@@H+]1CC[C@@H]2OCc3cnnn3[C@H]2C1 ZINC000299755353 389042688 /nfs/dbraw/zinc/04/26/88/389042688.db2.gz APPPLWHLYNLJIH-RYUDHWBXSA-N 1 0 252.318 0.460 50 0 CCAARO CC(C)C[N@@H+]1CC[C@@H](CN(C)C(=O)c2cn[nH]n2)C1 ZINC000299788267 389043483 /nfs/dbraw/zinc/04/34/83/389043483.db2.gz TXYRROOEUPCQTE-NSHDSACASA-N 1 0 265.361 0.855 50 0 CCAARO CCCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH2+]CC2 ZINC000299796518 389043629 /nfs/dbraw/zinc/04/36/29/389043629.db2.gz QWULSMGIOZDHCJ-JTQLQIEISA-N 1 0 270.329 0.472 50 0 CCAARO C[C@H](c1ccncc1)N(C)C(=O)C[C@H]1COCC[NH2+]1 ZINC000129034760 389180841 /nfs/dbraw/zinc/18/08/41/389180841.db2.gz PMSWYLBMEQVBCC-YPMHNXCESA-N 1 0 263.341 0.980 50 0 CCAARO C[C@H]1CN(C(=O)Cc2csc(-c3nc[nH]n3)n2)CC[NH2+]1 ZINC000237750041 389193941 /nfs/dbraw/zinc/19/39/41/389193941.db2.gz UKXPPRKMMRETIG-QMMMGPOBSA-N 1 0 292.368 0.291 50 0 CCAARO CC(C)CS(=O)(=O)CC(=O)N1CCC[C@@H](C)[C@@H]1C[NH3+] ZINC000236731546 389171389 /nfs/dbraw/zinc/17/13/89/389171389.db2.gz DTPVIXSAKIISPF-NEPJUHHUSA-N 1 0 290.429 0.643 50 0 CCAARO CC(=O)NC[C@@H]1C[N@@H+]([C@H]2CCCC[C@@H]2O)CCO1 ZINC000252485878 389264406 /nfs/dbraw/zinc/26/44/06/389264406.db2.gz BHTDDLBZAFALAN-AGIUHOORSA-N 1 0 256.346 0.127 50 0 CCAARO CC(C)n1nnnc1C[NH2+][C@H]1CCCC[C@@H]1C(N)=O ZINC000130806365 389208875 /nfs/dbraw/zinc/20/88/75/389208875.db2.gz CQRAMWGGHZEJTC-UWVGGRQHSA-N 1 0 266.349 0.388 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccc(C(N)=O)cn2)C[C@@H](C)[NH2+]1 ZINC000153537635 389303120 /nfs/dbraw/zinc/30/31/20/389303120.db2.gz VHUZADZIUJELQA-RKDXNWHRSA-N 1 0 262.313 0.003 50 0 CCAARO O=C(NC[C@@H]1CCCC[N@H+]1CCO)[C@@H]1CCCOC1 ZINC000408519918 389372627 /nfs/dbraw/zinc/37/26/27/389372627.db2.gz RKBQXXZDCPWLGD-OLZOCXBDSA-N 1 0 270.373 0.376 50 0 CCAARO O=C(NCCCCO)N1CCN(c2cc[nH+]cc2)CC1 ZINC000426380352 389664741 /nfs/dbraw/zinc/66/47/41/389664741.db2.gz JEZFYRHITFAWEM-UHFFFAOYSA-N 1 0 278.356 0.686 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)c2n[nH]c(C)c2Cl)[C@@H](OC)C1 ZINC000426419977 389666369 /nfs/dbraw/zinc/66/63/69/389666369.db2.gz CQIWUPIXUCGVMZ-IUCAKERBSA-N 1 0 286.763 0.820 50 0 CCAARO Cc1cc(=O)c(C(=O)N2CCCC[C@H]2C[NH3+])cn1C ZINC000426478255 389668558 /nfs/dbraw/zinc/66/85/58/389668558.db2.gz YZLKXUKVGZNLDN-NSHDSACASA-N 1 0 263.341 0.647 50 0 CCAARO CNC(=O)Cc1cccc(NC(=O)NC[C@@H]2CCC[NH2+]2)c1 ZINC000426472678 389668679 /nfs/dbraw/zinc/66/86/79/389668679.db2.gz HKGIEUWRMDZATK-ZDUSSCGKSA-N 1 0 290.367 0.849 50 0 CCAARO O=C(NCCn1cccn1)NCC1CC[NH2+]CC1 ZINC000426619965 389674577 /nfs/dbraw/zinc/67/45/77/389674577.db2.gz DKDWYVGUPBCAHN-UHFFFAOYSA-N 1 0 251.334 0.182 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CC(=O)N1CCN(c2nc[nH]n2)CC1 ZINC000426651244 389676402 /nfs/dbraw/zinc/67/64/02/389676402.db2.gz HFKJLTSKQRVKHQ-GFCCVEGCSA-N 1 0 292.387 0.328 50 0 CCAARO C[C@@H]1CN(C(=O)COC[C@H]2CCCO2)C[C@H](C)[NH2+]1 ZINC000521394614 390604496 /nfs/dbraw/zinc/60/44/96/390604496.db2.gz LNWFBKPIXXZPNE-GRYCIOLGSA-N 1 0 256.346 0.391 50 0 CCAARO C[C@H]1C[C@H](NC(=O)c2csc(CN)n2)C[N@@H+]1C1CC1 ZINC000237566359 131042969 /nfs/dbraw/zinc/04/29/69/131042969.db2.gz KAAHBIRPANVUOL-IUCAKERBSA-N 1 0 280.397 0.957 50 0 CCAARO Cc1cc(C)cc(CNC(=O)c2cn(CC[NH3+])nn2)c1 ZINC000659345763 413440086 /nfs/dbraw/zinc/44/00/86/413440086.db2.gz UPAJGWWJAUFGJR-UHFFFAOYSA-N 1 0 273.340 0.784 50 0 CCAARO COC[C@H](C)[NH2+]CC(=O)NCc1ccc(OC)c(OC)c1 ZINC000007777015 170301737 /nfs/dbraw/zinc/30/17/37/170301737.db2.gz LPURZJWYAJAVFN-NSHDSACASA-N 1 0 296.367 0.945 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)Nc1ccc(Cl)cn1 ZINC000009909698 170389845 /nfs/dbraw/zinc/38/98/45/170389845.db2.gz AGLSFLLHKPAYCO-UHFFFAOYSA-N 1 0 284.747 0.741 50 0 CCAARO CCCC[N@H+](CCO)CC(=O)N1CCO[C@@H](C)C1 ZINC000048346956 411656002 /nfs/dbraw/zinc/65/60/02/411656002.db2.gz GYGXMHHFXFOFCH-LBPRGKRZSA-N 1 0 258.362 0.328 50 0 CCAARO C[NH+](C)C1CCN(c2cc([C@@H]3CCOC3)nc(N)n2)CC1 ZINC000426727451 411818645 /nfs/dbraw/zinc/81/86/45/411818645.db2.gz KTMPGDOVFUESEA-LLVKDONJSA-N 1 0 291.399 1.093 50 0 CCAARO CN(CCCCN1CCOCC1)C(=O)c1cnc(N)s1 ZINC000584902763 411834934 /nfs/dbraw/zinc/83/49/34/411834934.db2.gz RCSBTWVLQHKXIM-UHFFFAOYSA-N 1 0 298.412 0.910 50 0 CCAARO COc1cc(C[NH2+]CCN(C)C)ccc1OCCO ZINC000020406690 171183231 /nfs/dbraw/zinc/18/32/31/171183231.db2.gz XQQGKHBVIDKRSO-UHFFFAOYSA-N 1 0 268.357 0.718 50 0 CCAARO O=C([C@H]1CC(=O)N(c2ccccc2F)C1)N1CC[NH2+]CC1 ZINC000020717742 171270477 /nfs/dbraw/zinc/27/04/77/171270477.db2.gz ZGNDZHRBVGXHCB-NSHDSACASA-N 1 0 291.326 0.610 50 0 CCAARO COc1ccc(N2C[C@H](C(=O)NCC[NH3+])CC2=O)cc1 ZINC000020738641 171271146 /nfs/dbraw/zinc/27/11/46/171271146.db2.gz KPRBQHWEXMAAPD-SNVBAGLBSA-N 1 0 277.324 0.123 50 0 CCAARO C[NH+]1CCN(CCCN2C(=O)c3ccccc3C2=O)CC1 ZINC000020939582 171281461 /nfs/dbraw/zinc/28/14/61/171281461.db2.gz GMBXTUIJIVGYFE-UHFFFAOYSA-N 1 0 287.363 0.920 50 0 CCAARO Cc1ccc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1F ZINC000035412879 172184640 /nfs/dbraw/zinc/18/46/40/172184640.db2.gz SCBXCLDKTOBPCG-CMPLNLGQSA-N 1 0 252.289 0.473 50 0 CCAARO CCC[N@@H+]1CC[C@H](NS(=O)(=O)c2cccnc2)C1 ZINC000660029263 414070515 /nfs/dbraw/zinc/07/05/15/414070515.db2.gz YGZJKQHYIJTDHX-NSHDSACASA-N 1 0 269.370 0.844 50 0 CCAARO COc1ccc(NC(=O)C(=O)NCCC[NH+](C)C)cn1 ZINC000040284675 174219573 /nfs/dbraw/zinc/21/95/73/174219573.db2.gz KYUQOXSSUVVJOQ-UHFFFAOYSA-N 1 0 280.328 0.097 50 0 CCAARO CN(C)CC(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000040465744 174274384 /nfs/dbraw/zinc/27/43/84/174274384.db2.gz UHDJHYHUNUQZRR-AWEZNQCLSA-N 1 0 261.369 0.939 50 0 CCAARO C[NH2+]C[C@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 ZINC000040597863 174349537 /nfs/dbraw/zinc/34/95/37/174349537.db2.gz UJEGOBLJMQMCBJ-LLVKDONJSA-N 1 0 286.401 0.647 50 0 CCAARO CN1N=C(C(=O)N[C@@H]2CC[N@@H+]3CCCC[C@H]23)CCC1=O ZINC000044941889 175282097 /nfs/dbraw/zinc/28/20/97/175282097.db2.gz KINIVKDWZPQWBV-ZYHUDNBSSA-N 1 0 278.356 0.338 50 0 CCAARO C[C@H](C(=O)N1C[C@@H](C)O[C@@H](C)C1)[NH+]1CCC(CO)CC1 ZINC000046091108 175393121 /nfs/dbraw/zinc/39/31/21/175393121.db2.gz RHTCJOKJALXMGX-FRRDWIJNSA-N 1 0 284.400 0.715 50 0 CCAARO [NH3+]C[C@@H]1CCN(S(=O)(=O)c2cccc(F)c2)C1 ZINC000050246502 175513025 /nfs/dbraw/zinc/51/30/25/175513025.db2.gz HJZVABYTVUAIJS-VIFPVBQESA-N 1 0 258.318 0.795 50 0 CCAARO C[NH2+]C[C@@H]1CCN(S(=O)(=O)c2ccccc2OC)C1 ZINC000071144947 176041493 /nfs/dbraw/zinc/04/14/93/176041493.db2.gz SNPWULNJZMYTIP-NSHDSACASA-N 1 0 284.381 0.925 50 0 CCAARO C[NH+](C)CCCn1c2ccccc2c(=O)n(CCO)c1=O ZINC000071283905 176109303 /nfs/dbraw/zinc/10/93/03/176109303.db2.gz JYUAICVZNABXIW-UHFFFAOYSA-N 1 0 291.351 0.107 50 0 CCAARO CCN(C[C@@H]1CC[N@H+](C)C1)C(=O)C1(C(=O)OC)CC1 ZINC000071712140 176249108 /nfs/dbraw/zinc/24/91/08/176249108.db2.gz ZFKWIQRYLOOFNM-LLVKDONJSA-N 1 0 268.357 0.740 50 0 CCAARO CC[N@H+](CCCS(=O)(=O)NC)C[C@H]1CCOC1 ZINC000071908296 176296742 /nfs/dbraw/zinc/29/67/42/176296742.db2.gz LVKQPYWBBDYLOB-LLVKDONJSA-N 1 0 264.391 0.284 50 0 CCAARO COc1cc(C(=O)N2CC[C@@](O)(C[NH+](C)C)C2)ccn1 ZINC000072129472 176321124 /nfs/dbraw/zinc/32/11/24/176321124.db2.gz YFLRZZOCXKJLHX-CQSZACIVSA-N 1 0 279.340 0.229 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCN(C(=O)c2cc(Cl)c[nH]c2=O)C1 ZINC000072135379 176322338 /nfs/dbraw/zinc/32/23/38/176322338.db2.gz WSONDGJRVRYXCD-ZDUSSCGKSA-N 1 0 299.758 0.167 50 0 CCAARO CCc1noc(C)c1C(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000072144656 176324083 /nfs/dbraw/zinc/32/40/83/176324083.db2.gz LYLTVDBPBYLVEQ-CQSZACIVSA-N 1 0 281.356 0.684 50 0 CCAARO OC[C@@]12CCC[C@@H]1CN(Cc1cc3n(n1)CCC[NH2+]C3)C2 ZINC000072145100 176324978 /nfs/dbraw/zinc/32/49/78/176324978.db2.gz HIORZQDECMYQBD-CJNGLKHVSA-N 1 0 290.411 0.971 50 0 CCAARO O=C(NCc1ccc2c(c1)CCCO2)[C@@H]1C[NH2+]CCO1 ZINC000072161021 176329915 /nfs/dbraw/zinc/32/99/15/176329915.db2.gz LOZGAKZORIDARK-AWEZNQCLSA-N 1 0 276.336 0.616 50 0 CCAARO O=C(c1ccc([C@@H]2CCC[NH2+]2)nc1)N1CCOCC1 ZINC000072343652 176371984 /nfs/dbraw/zinc/37/19/84/176371984.db2.gz SQPYYRIBSWIDAH-LBPRGKRZSA-N 1 0 261.325 0.979 50 0 CCAARO CNC(=O)CCc1cc(C2CC[NH2+]CC2)nc(C)n1 ZINC000072343982 176372729 /nfs/dbraw/zinc/37/27/29/176372729.db2.gz MCLXQWUDYAWCBT-UHFFFAOYSA-N 1 0 262.357 0.931 50 0 CCAARO Cc1n[nH]c(C)c1CCN(C)C[C@@]1(O)CCC[NH2+]C1 ZINC000077320148 177252722 /nfs/dbraw/zinc/25/27/22/177252722.db2.gz JSEWDDLHYQCBOD-CQSZACIVSA-N 1 0 266.389 0.615 50 0 CCAARO O[C@@]1(CN2CCC(Nc3ncccn3)CC2)CC[NH2+]C1 ZINC000077340727 177254452 /nfs/dbraw/zinc/25/44/52/177254452.db2.gz USCJTYSLONEVNW-AWEZNQCLSA-N 1 0 277.372 0.077 50 0 CCAARO [NH3+]CCn1cc(C(=O)NCCSc2ccccn2)nn1 ZINC000077358547 177257290 /nfs/dbraw/zinc/25/72/90/177257290.db2.gz CQTWZMMZHJZCNZ-UHFFFAOYSA-N 1 0 292.368 0.154 50 0 CCAARO CN(Cc1cccc2cnccc21)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000077387463 177262305 /nfs/dbraw/zinc/26/23/05/177262305.db2.gz JLQKMZHJXQQQSE-HIFRSBDPSA-N 1 0 285.347 0.916 50 0 CCAARO CN(CCC[NH2+]C[C@@]1(O)CNCCOC1)c1ccccc1 ZINC000077408001 177264068 /nfs/dbraw/zinc/26/40/68/177264068.db2.gz BDWAUCQVHIYYMM-MRXNPFEDSA-N 1 0 293.411 0.453 50 0 CCAARO CN(Cc1[nH]nc2c1CCCCC2)C[C@]1(O)CC[NH2+]C1 ZINC000077470447 177271934 /nfs/dbraw/zinc/27/19/34/177271934.db2.gz ZFSFUGYRVURYIQ-HNNXBMFYSA-N 1 0 278.400 0.835 50 0 CCAARO C[N@@H+]1CC[C@H]2CN(C(=O)CSc3nnc(N)s3)C[C@H]21 ZINC000077486434 177273947 /nfs/dbraw/zinc/27/39/47/177273947.db2.gz YCFZVOYVGAQSBM-JGVFFNPUSA-N 1 0 299.425 0.375 50 0 CCAARO O=S(=O)(CC[NH2+]Cc1ccsc1)N1CCOCC1 ZINC000078553484 177353448 /nfs/dbraw/zinc/35/34/48/177353448.db2.gz QULJKVUDTKUMMN-UHFFFAOYSA-N 1 0 290.410 0.500 50 0 CCAARO Cc1cc(NCc2nc([C@@H]3COCCN3C)n[nH]2)cc[nH+]1 ZINC000685941623 545870719 /nfs/dbraw/zinc/87/07/19/545870719.db2.gz ZXJSIIUOEZQQMK-LBPRGKRZSA-N 1 0 288.355 0.545 50 0 CCAARO CCS(=O)(=O)N1CCC(C[NH3+])(C(F)(F)F)CC1 ZINC000725264708 545885072 /nfs/dbraw/zinc/88/50/72/545885072.db2.gz LUNBXPGHBBXRKP-UHFFFAOYSA-N 1 0 274.308 0.939 50 0 CCAARO [NH3+]CCS(=O)(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000019273458 544418608 /nfs/dbraw/zinc/41/86/08/544418608.db2.gz MZOIEBBDMQFNKN-UHFFFAOYSA-N 1 0 258.387 0.833 50 0 CCAARO O=c1c2ccsc2ncn1C[C@H]1C[NH2+]CCO1 ZINC000032516126 544420032 /nfs/dbraw/zinc/42/00/32/544420032.db2.gz AIWQUTMBOIPCRP-MRVPVSSYSA-N 1 0 251.311 0.446 50 0 CCAARO CN(C)Cc1nnc(C2CCN(CC[NH3+])CC2)n1C ZINC000077377721 544467499 /nfs/dbraw/zinc/46/74/99/544467499.db2.gz HZIOQIQDJYYERE-UHFFFAOYSA-N 1 0 266.393 0.015 50 0 CCAARO c1ccc(-n2nnc3c2ncnc3N2CC[NH2+]CC2)cc1 ZINC000011920059 275066623 /nfs/dbraw/zinc/06/66/23/275066623.db2.gz HFCGNVHLJCNIAN-UHFFFAOYSA-N 1 0 281.323 0.620 50 0 CCAARO CC[NH+]1CCN(c2ncnc(N(C)C)c2N)CC1 ZINC000040723397 276204168 /nfs/dbraw/zinc/20/41/68/276204168.db2.gz OCSHNPZFDHYRLW-UHFFFAOYSA-N 1 0 250.350 0.267 50 0 CCAARO CCN1CCO[C@H](C(=O)N[C@@H]2CCCC[C@H]2[NH3+])C1 ZINC000128614342 276392797 /nfs/dbraw/zinc/39/27/97/276392797.db2.gz CMDSWENGHQWAMW-UTUOFQBUSA-N 1 0 255.362 0.093 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)CCc1cn[nH]c1 ZINC000222504472 276797760 /nfs/dbraw/zinc/79/77/60/276797760.db2.gz SBHINCCEVQUCON-YXCITZCRSA-N 1 0 278.356 0.176 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1Nc1ncc(F)cn1 ZINC000219165565 276878828 /nfs/dbraw/zinc/87/88/28/276878828.db2.gz URNMNADWLKQLJF-LMLFDSFASA-N 1 0 252.293 0.745 50 0 CCAARO CC[C@@H](C)[N@H+](C)CCNC(=O)N1CCN(C(=O)C2CC2)C1 ZINC000575241164 335087947 /nfs/dbraw/zinc/08/79/47/335087947.db2.gz KRXZNYPELBAJBS-GFCCVEGCSA-N 1 0 296.415 0.938 50 0 CCAARO COC(=O)CCN1C[C@@H](C)[N@H+](CCC(=O)OC)C[C@@H]1C ZINC000071771296 277058068 /nfs/dbraw/zinc/05/80/68/277058068.db2.gz VSGRPYHDZGUYJH-TXEJJXNPSA-N 1 0 286.372 0.507 50 0 CCAARO CC(C)(C)OC(=O)N1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000022462526 277188588 /nfs/dbraw/zinc/18/85/88/277188588.db2.gz IZAYUAGLMWGXRH-LLVKDONJSA-N 1 0 255.362 0.901 50 0 CCAARO C[C@@H](NC(=O)NC[C@H](C)[NH+]1CCCC1)c1nncn1C ZINC000065439658 278326127 /nfs/dbraw/zinc/32/61/27/278326127.db2.gz HYUPDYUIBLDFFA-WDEREUQCSA-N 1 0 280.376 0.660 50 0 CCAARO Cn1cnc(C(=O)Nc2cnc3c(c2)C[C@@H]([NH3+])CC3)c1 ZINC000262307072 279383205 /nfs/dbraw/zinc/38/32/05/279383205.db2.gz CLBYCFDSFSZJKP-JTQLQIEISA-N 1 0 271.324 0.883 50 0 CCAARO Cn1cnnc1CCC(=O)NCC[C@@H]1CCC[N@@H+]1C ZINC000097696131 279392846 /nfs/dbraw/zinc/39/28/46/279392846.db2.gz HXSDQNWGHYGMCT-NSHDSACASA-N 1 0 265.361 0.348 50 0 CCAARO Cc1nnc2ccc(NC[C@@H](O)C[NH+]3CCCCC3)nn12 ZINC000044978760 293886085 /nfs/dbraw/zinc/88/60/85/293886085.db2.gz RERYKPLHMKUNLP-GFCCVEGCSA-N 1 0 290.371 0.691 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CCCC[C@@H]2C[NH3+])[C@H](C)CO1 ZINC000088961074 297047422 /nfs/dbraw/zinc/04/74/22/297047422.db2.gz QSKUOZOORMNDGQ-IJLUTSLNSA-N 1 0 291.417 0.154 50 0 CCAARO [NH3+][C@@H]1CCC[C@@H]1C(=O)N1CCO[C@H]([C@H]2CCCO2)C1 ZINC000328595732 295307019 /nfs/dbraw/zinc/30/70/19/295307019.db2.gz CUYZXPOHTQCGSC-LOWDOPEQSA-N 1 0 268.357 0.520 50 0 CCAARO CC[N@H+](C)C1(CNC(=O)CS(=O)(=O)CC)CCCC1 ZINC000534583459 328312799 /nfs/dbraw/zinc/31/27/99/328312799.db2.gz FTYJRPBXCXNCKZ-UHFFFAOYSA-N 1 0 290.429 0.802 50 0 CCAARO C[C@H](CCNC(=O)c1cn[nH]c1)[NH+]1CCN(C)CC1 ZINC000534578940 328311008 /nfs/dbraw/zinc/31/10/08/328311008.db2.gz WQYYAIPYCCKBPE-LLVKDONJSA-N 1 0 265.361 0.166 50 0 CCAARO CC(=O)NCCCC(=O)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000534585995 328315287 /nfs/dbraw/zinc/31/52/87/328315287.db2.gz KBOJWAUHJVPCQG-MPZDIEGVSA-N 1 0 265.357 0.112 50 0 CCAARO [NH3+][C@@H]1[C@@H]2CC[C@H]1CN(C(=O)COC[C@@H]1CCCCO1)C2 ZINC000534585570 328315323 /nfs/dbraw/zinc/31/53/23/328315323.db2.gz KUDHSOGFJNJSDT-XFMPKHEZSA-N 1 0 282.384 0.768 50 0 CCAARO CN(Cc1cnc2ccccc2n1)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000534587319 328316144 /nfs/dbraw/zinc/31/61/44/328316144.db2.gz FKRHRUFFAKKIFX-AWEZNQCLSA-N 1 0 286.335 0.577 50 0 CCAARO CN(C)c1nc(CNC(=O)[C@@H]2C=CC[NH2+]2)cs1 ZINC000534631085 328331285 /nfs/dbraw/zinc/33/12/85/328331285.db2.gz HFWQDHDZEXKZJF-VIFPVBQESA-N 1 0 252.343 0.353 50 0 CCAARO Cc1cccc([C@@H](C)NS(=O)(=O)N2CCN(C)CC2)n1 ZINC000534634867 328333228 /nfs/dbraw/zinc/33/32/28/328333228.db2.gz WGBKOCXHYMKUDA-GFCCVEGCSA-N 1 0 298.412 0.533 50 0 CCAARO C[C@H](CCNC(=O)C1(C)COC1)[NH+]1CCN(C)CC1 ZINC000534658953 328341889 /nfs/dbraw/zinc/34/18/89/328341889.db2.gz PFEGQQKMONVKSF-GFCCVEGCSA-N 1 0 269.389 0.165 50 0 CCAARO O=C(C[C@@H]1CC1(F)F)NCC[NH+]1CCC(CO)CC1 ZINC000534658875 328341550 /nfs/dbraw/zinc/34/15/50/328341550.db2.gz IVKUGQVKXSFUBX-LLVKDONJSA-N 1 0 276.327 0.852 50 0 CCAARO CCn1nccc1S(=O)(=O)NCc1ccc(C[NH3+])cc1 ZINC000534666988 328345502 /nfs/dbraw/zinc/34/55/02/328345502.db2.gz ZIOFMBZSPYSEIB-UHFFFAOYSA-N 1 0 294.380 0.840 50 0 CCAARO [NH3+]C[C@H]1CCN(C(=O)CN2Cc3ccccc3C2)C1 ZINC000534661407 328349406 /nfs/dbraw/zinc/34/94/06/328349406.db2.gz RZDYMMRYNLSDKM-GFCCVEGCSA-N 1 0 259.353 0.809 50 0 CCAARO Cc1ncn(C)c1C(=O)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000534670169 328347031 /nfs/dbraw/zinc/34/70/31/328347031.db2.gz XZQFPEVESXIEKT-CQSZACIVSA-N 1 0 262.357 0.944 50 0 CCAARO Cn1cc(N2CC[C@@H]([N@H+](C)CC(C)(C)O)C2=O)cn1 ZINC000177728662 335382373 /nfs/dbraw/zinc/38/23/73/335382373.db2.gz OJBCPHNLMTVLEW-LLVKDONJSA-N 1 0 266.345 0.228 50 0 CCAARO Cc1c[nH]c(C(=O)N2CCC[C@](O)(C[NH+](C)C)C2)n1 ZINC000216962484 533981560 /nfs/dbraw/zinc/98/15/60/533981560.db2.gz JCRUGTDULBAWCK-ZDUSSCGKSA-N 1 0 266.345 0.247 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)NCC[C@@H]1CC[NH2+]C1 ZINC000110797535 534820045 /nfs/dbraw/zinc/82/00/45/534820045.db2.gz DUMLCSFJPSBVLL-NSHDSACASA-N 1 0 286.401 0.315 50 0 CCAARO CCNc1ncc(CN2CCOC[C@@H](C[NH+](C)C)C2)cn1 ZINC000670449272 545235751 /nfs/dbraw/zinc/23/57/51/545235751.db2.gz ZISGLHOOIKAKIY-AWEZNQCLSA-N 1 0 293.415 0.918 50 0 CCAARO Cc1nccn1CC(=O)N1[C@@H]2CC[C@H]1C[N@H+](C)CC2 ZINC000670463612 545236753 /nfs/dbraw/zinc/23/67/53/545236753.db2.gz HATOHKAKCCUZSL-OLZOCXBDSA-N 1 0 262.357 0.887 50 0 CCAARO CN1CC[C@H](NC(=O)c2ccc(C[NH+]3CCCC3)o2)C1=O ZINC000670465584 545236872 /nfs/dbraw/zinc/23/68/72/545236872.db2.gz KIQOVIHJLLXNPV-LBPRGKRZSA-N 1 0 291.351 0.836 50 0 CCAARO CN1C[C@]2(CC[N@@H+](C3CCOCC3)C2)OCC1=O ZINC000670467827 545236926 /nfs/dbraw/zinc/23/69/26/545236926.db2.gz ARXIQGDYETXGRR-ZDUSSCGKSA-N 1 0 254.330 0.099 50 0 CCAARO CSCC(=O)N1CCC(CO)(C[NH+](C)C)CC1 ZINC000670467612 545237082 /nfs/dbraw/zinc/23/70/82/545237082.db2.gz XMMRMYAGKONFTM-UHFFFAOYSA-N 1 0 260.403 0.512 50 0 CCAARO NC(=O)c1cncc(N2CC[NH+](CC3CCC3)CC2)n1 ZINC000670471455 545237165 /nfs/dbraw/zinc/23/71/65/545237165.db2.gz LLIBOFVMPHEVDT-UHFFFAOYSA-N 1 0 275.356 0.498 50 0 CCAARO COc1nc(NCC[N@@H+]2CCC[C@@H](CO)C2)ncc1F ZINC000670471709 545237263 /nfs/dbraw/zinc/23/72/63/545237263.db2.gz QGTKSVXVVNTVGK-SNVBAGLBSA-N 1 0 284.335 0.741 50 0 CCAARO CC[NH+]1CCN(CC(=O)N(C)Cc2cccnc2)CC1 ZINC000344346725 535650573 /nfs/dbraw/zinc/65/05/73/535650573.db2.gz NRAFTZPRSCKBJU-UHFFFAOYSA-N 1 0 276.384 0.678 50 0 CCAARO COC[C@H]1CN(C(=O)C2([NH3+])CCCCC2)CCO1 ZINC000262491850 536561780 /nfs/dbraw/zinc/56/17/80/536561780.db2.gz XRDBOUYONDXDDN-LLVKDONJSA-N 1 0 256.346 0.522 50 0 CCAARO COCCOc1ccc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000237144038 536626479 /nfs/dbraw/zinc/62/64/79/536626479.db2.gz QWQOLUOOQKQVDP-TZMCWYRMSA-N 1 0 294.351 0.051 50 0 CCAARO COCc1ccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000361969215 536774945 /nfs/dbraw/zinc/77/49/45/536774945.db2.gz WTXGVMGOXKNGIV-OLZOCXBDSA-N 1 0 264.325 0.172 50 0 CCAARO CN(C)c1ccnc(C(=O)NC[C@H]2CCC3(C[NH2+]C3)O2)c1 ZINC000888096561 616026162 /nfs/dbraw/zinc/02/61/62/616026162.db2.gz JMNWGACZKAUBNL-GFCCVEGCSA-N 1 0 290.367 0.398 50 0 CCAARO COC[C@@H]1CN(C(=O)NCC2([NH+](C)C)CC2)C[C@@H](C)O1 ZINC000864094327 616960715 /nfs/dbraw/zinc/96/07/15/616960715.db2.gz QUVRQKVNWKVHAR-NEPJUHHUSA-N 1 0 285.388 0.526 50 0 CCAARO CN(Cc1cnn(C)c1)Cc1cn(C2CC[NH2+]CC2)nn1 ZINC000023153526 622855093 /nfs/dbraw/zinc/85/50/93/622855093.db2.gz AAENCDCZTCGMCF-UHFFFAOYSA-N 1 0 289.387 0.568 50 0 CCAARO Cc1ncc2c(c1-c1noc(CCC(N)=O)n1)CC[NH2+]C2 ZINC000019740443 623922365 /nfs/dbraw/zinc/92/23/65/623922365.db2.gz JLLLPNNCPUDUAW-UHFFFAOYSA-N 1 0 287.323 0.504 50 0 CCAARO CCC[C@@H]1NC(=O)[C@H]2C[N@H+](CC(C)C)CCN2C1=O ZINC000014540124 650401781 /nfs/dbraw/zinc/40/17/81/650401781.db2.gz SAWVRJYPYBKMEH-NWDGAFQWSA-N 1 0 267.373 0.454 50 0 CCAARO O=C(Nc1ccc(Oc2nn[nH]n2)cc1)[C@@H]1CC[NH2+]1 ZINC000952983764 649614688 /nfs/dbraw/zinc/61/46/88/649614688.db2.gz VTAWSDBMIFTDBD-VIFPVBQESA-N 1 0 260.257 0.292 50 0 CCAARO CSc1nc(NCCN2CCCCC2=O)cc(N)[nH+]1 ZINC000405370853 803881448 /nfs/dbraw/zinc/88/14/48/803881448.db2.gz PIEXZTHWFRQSED-UHFFFAOYSA-N 1 0 281.385 0.627 50 0 CCAARO CC(C)(C)[N@@H+]1CC[C@@H](NS(=O)(=O)c2cn[nH]c2)C1 ZINC000693882685 811171502 /nfs/dbraw/zinc/17/15/02/811171502.db2.gz LIWVNAADEOKMJZ-SECBINFHSA-N 1 0 272.374 0.561 50 0 CCAARO C[NH2+]Cc1nnc(SCc2nnc(C)[nH]2)n1C ZINC000426477258 812830088 /nfs/dbraw/zinc/83/00/88/812830088.db2.gz SCDZONPJXGIAHF-UHFFFAOYSA-N 1 0 253.335 0.253 50 0 CCAARO C[C@H](CS(C)(=O)=O)[N@@H+]1CCCC2(CC[NH2+]CC2)C1 ZINC000426498807 812839284 /nfs/dbraw/zinc/83/92/84/812839284.db2.gz ZRDNPTCRKUHPGD-GFCCVEGCSA-N 1 0 274.430 0.885 50 0 CCAARO Cc1nc2c(c(N[C@H]3CCC(=O)N(C)C3)n1)CC[NH2+]CC2 ZINC000063870583 820266852 /nfs/dbraw/zinc/26/68/52/820266852.db2.gz LQVUIRDENBLJEP-NSHDSACASA-N 1 0 289.383 0.506 50 0 CCAARO CC(C)N(C)C[C@H](C)[NH2+]CCC1N=NC(=O)N1C ZINC000821197317 821456367 /nfs/dbraw/zinc/45/63/67/821456367.db2.gz RFWANBAHKASLLC-JTQLQIEISA-N 1 0 255.366 0.382 50 0 CCAARO C[C@@H](CS(C)(=O)=O)[NH2+]CC1(CN2CCOCC2)CC1 ZINC000821381915 821463427 /nfs/dbraw/zinc/46/34/27/821463427.db2.gz GQPSACXENOXNMQ-LBPRGKRZSA-N 1 0 290.429 0.122 50 0 CCAARO CCc1nccn1C[C@@H](C)[NH2+]CCc1ncnn1C ZINC000823557591 821524390 /nfs/dbraw/zinc/52/43/90/821524390.db2.gz WLUAZTMSPKENHH-LLVKDONJSA-N 1 0 262.361 0.795 50 0 CCAARO Cc1c[nH]c([C@@H](C)NC(=O)CN2CCC[N@H+](C)CC2)n1 ZINC000823778336 821536895 /nfs/dbraw/zinc/53/68/95/821536895.db2.gz DWHDEPKFZAZLPN-GFCCVEGCSA-N 1 0 279.388 0.533 50 0 CCAARO C[N@@H+]1CCCCC[C@@H]1C(=O)NCCCN1CCCC1=O ZINC000823778697 821537403 /nfs/dbraw/zinc/53/74/03/821537403.db2.gz ZOUOIYDFWYGCJQ-CYBMUJFWSA-N 1 0 281.400 0.990 50 0 CCAARO COc1cc(NCCC[N@@H+]2CCC[C@@H](O)C2)nc(N)n1 ZINC000824564400 821634894 /nfs/dbraw/zinc/63/48/94/821634894.db2.gz QOVBOWSJJBNWFJ-SNVBAGLBSA-N 1 0 281.360 0.326 50 0 CCAARO Cc1nonc1CNC(=O)C[NH+]1CCCCCC1 ZINC000827832250 821698343 /nfs/dbraw/zinc/69/83/43/821698343.db2.gz DMKKGWOHOPSHEB-UHFFFAOYSA-N 1 0 252.318 0.870 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@@H](CO)C1)C1CC=CC1 ZINC000828711102 821813070 /nfs/dbraw/zinc/81/30/70/821813070.db2.gz DNSFLKYVVNGJRI-GFCCVEGCSA-N 1 0 252.358 0.773 50 0 CCAARO CN(C)c1nccnc1NCC[N@@H+]1CCC[C@@H](CO)C1 ZINC000828711228 821813929 /nfs/dbraw/zinc/81/39/29/821813929.db2.gz SUJJZMGFVWNSFV-GFCCVEGCSA-N 1 0 279.388 0.659 50 0 CCAARO C[C@H](CNC(=O)N(CCCO)Cc1cccnc1)[NH+](C)C ZINC000828753642 821828819 /nfs/dbraw/zinc/82/88/19/821828819.db2.gz CAXJUAIZVGGCMA-CYBMUJFWSA-N 1 0 294.399 0.926 50 0 CCAARO Cc1c[nH]c(C[N@H+]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@@H]3C2)n1 ZINC000828901973 821844395 /nfs/dbraw/zinc/84/43/95/821844395.db2.gz IAMGQLIFTHOTOG-USZNOCQGSA-N 1 0 251.330 0.282 50 0 CCAARO Cc1cc(C[NH+]2C[C@@H](C(N)=O)[C@H](C(N)=O)C2)ccc1F ZINC000585116761 839606318 /nfs/dbraw/zinc/60/63/18/839606318.db2.gz HQVXAPGZSPIOGF-GHMZBOCLSA-N 1 0 279.315 0.153 50 0 CCAARO CCc1nsc(N2CC[NH2+][C@H](c3cn[nH]c3)C2)n1 ZINC000952876564 841582114 /nfs/dbraw/zinc/58/21/14/841582114.db2.gz BDHIWKYHMABIFF-VIFPVBQESA-N 1 0 264.358 0.975 50 0 CCAARO O[C@H](Cn1cnnc1)C[N@@H+]1CCc2ccccc2C1 ZINC000096484675 230381088 /nfs/dbraw/zinc/38/10/88/230381088.db2.gz NQEHBTVJKZILNJ-AWEZNQCLSA-N 1 0 258.325 0.697 50 0 CCAARO Cc1noc(CN2CC3(CC2=O)CC[NH+](C)CC3)n1 ZINC000095510971 185001775 /nfs/dbraw/zinc/00/17/75/185001775.db2.gz UUIFHGDEXYQFAP-UHFFFAOYSA-N 1 0 264.329 0.822 50 0 CCAARO Nc1nc(NCc2ccncn2)cc(C2CC(O)C2)[nH+]1 ZINC000220050765 230397377 /nfs/dbraw/zinc/39/73/77/230397377.db2.gz JZOHURHJDQGAMD-UHFFFAOYSA-N 1 0 272.312 0.699 50 0 CCAARO O=C(NCc1cccc(-c2nn[nH]n2)c1)[C@@H]1CCC[NH2+]1 ZINC000095155937 349594013 /nfs/dbraw/zinc/59/40/13/349594013.db2.gz VJZAPUJBAUBDJB-NSHDSACASA-N 1 0 272.312 0.235 50 0 CCAARO CCCC[C@@H](C[NH3+])NS(=O)(=O)c1cccnc1 ZINC000095413790 349609277 /nfs/dbraw/zinc/60/92/77/349609277.db2.gz YHQXMRWVQVYZPT-JTQLQIEISA-N 1 0 257.359 0.877 50 0 CCAARO CS[C@H](CO)[C@H](C)NC(=O)C[N@@H+]1CCC[C@H]1C ZINC000095445645 349611928 /nfs/dbraw/zinc/61/19/28/349611928.db2.gz HKQDFKHOJSIGQB-OUAUKWLOSA-N 1 0 260.403 0.699 50 0 CCAARO Cn1c(N)c(C[N@H+](C)Cc2ccccc2)c(=O)[nH]c1=O ZINC000097166261 349630854 /nfs/dbraw/zinc/63/08/54/349630854.db2.gz ZKKWTRMJTJLSFX-UHFFFAOYSA-N 1 0 274.324 0.288 50 0 CCAARO COCCC[NH+]1CCN(c2ccnc(C)n2)CC1 ZINC000097135277 349629577 /nfs/dbraw/zinc/62/95/77/349629577.db2.gz NVPPKFUANNQAGO-UHFFFAOYSA-N 1 0 250.346 0.944 50 0 CCAARO [NH3+]CCCNS(=O)(=O)c1cnn(Cc2ccccc2)c1 ZINC000097229288 349635865 /nfs/dbraw/zinc/63/58/65/349635865.db2.gz DXMXRJABCSMFAY-UHFFFAOYSA-N 1 0 294.380 0.559 50 0 CCAARO Cn1ccnc1CCNC(=O)[C@H](C1CC1)[NH+]1CCCC1 ZINC000097376445 349639845 /nfs/dbraw/zinc/63/98/45/349639845.db2.gz SYAJNUFHLWANHM-AWEZNQCLSA-N 1 0 276.384 0.953 50 0 CCAARO Cn1ccc2c1cccc2C(=O)NC[C@H]1C[NH2+]CCO1 ZINC000097492426 349642176 /nfs/dbraw/zinc/64/21/76/349642176.db2.gz UQLRLDIDTBCBAO-LLVKDONJSA-N 1 0 273.336 0.897 50 0 CCAARO CCOCC[N@@H+]1CCN(Cc2c(C)cnn2C)C[C@H](O)C1 ZINC000097732657 349647018 /nfs/dbraw/zinc/64/70/18/349647018.db2.gz KMPRJEQNDPIHJB-CQSZACIVSA-N 1 0 296.415 0.244 50 0 CCAARO C[NH+](C)CCNc1c(=O)c(=O)c1NCc1ccco1 ZINC000101693852 349668717 /nfs/dbraw/zinc/66/87/17/349668717.db2.gz MNJQETFTRYHKPM-UHFFFAOYSA-N 1 0 263.297 0.461 50 0 CCAARO CNC(=O)c1ccc(/C=C/C(=O)N2CC[NH2+]C[C@@H]2C)cc1 ZINC000126041180 187212831 /nfs/dbraw/zinc/21/28/31/187212831.db2.gz ZLTCFXSNYLDAPA-ZCRIDZFUSA-N 1 0 287.363 0.880 50 0 CCAARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)N(C)[C@H](C)C2CC2)C1 ZINC000107059014 349735963 /nfs/dbraw/zinc/73/59/63/349735963.db2.gz TYWBKDYJKFBBMN-DMDPSCGWSA-N 1 0 289.445 0.891 50 0 CCAARO Cc1nn(C)c(C)c1C[NH2+]C[C@@H]1CN(C)CCO1 ZINC000105471578 282261107 /nfs/dbraw/zinc/26/11/07/282261107.db2.gz VYXBHMRKXLYQIR-GFCCVEGCSA-N 1 0 252.362 0.457 50 0 CCAARO CNC(=O)c1ccc(CSc2nnc(CC[NH3+])n2C)o1 ZINC000426555474 529939733 /nfs/dbraw/zinc/93/97/33/529939733.db2.gz IRMUQYVLJQACNE-UHFFFAOYSA-N 1 0 295.368 0.561 50 0 CCAARO COC(=O)c1ccc(CN2CC[C@@H]3OCC[NH2+][C@H]3C2)nc1 ZINC000403991520 290765582 /nfs/dbraw/zinc/76/55/82/290765582.db2.gz JHBHASXQJULOKY-KBPBESRZSA-N 1 0 291.351 0.431 50 0 CCAARO CC[C@H](C(N)=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000119751232 349952133 /nfs/dbraw/zinc/95/21/33/349952133.db2.gz LLVUMWWIXWIVBW-IZGVIRRGSA-N 1 0 294.443 0.493 50 0 CCAARO COCC(=O)N1CCC(C[N@@H+]2CCN(C)C[C@@H]2C)CC1 ZINC000085468057 179073385 /nfs/dbraw/zinc/07/33/85/179073385.db2.gz RPLSEBHFIUYWPP-ZDUSSCGKSA-N 1 0 283.416 0.507 50 0 CCAARO CCCN(C(=O)c1c[nH]c(=O)cc1C)[C@H]1CC[NH2+]C1 ZINC000178929437 136883720 /nfs/dbraw/zinc/88/37/20/136883720.db2.gz UIOWONHBHVRJHT-NSHDSACASA-N 1 0 263.341 0.897 50 0 CCAARO C[C@H]1C[C@H](C[NH3+])CN1C(=O)c1cccc(OCC(N)=O)c1 ZINC000261663477 137014877 /nfs/dbraw/zinc/01/48/77/137014877.db2.gz GLHSZZIFRRMIRR-WDEREUQCSA-N 1 0 291.351 0.360 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccc(F)cc1 ZINC000002351705 347965658 /nfs/dbraw/zinc/96/56/58/347965658.db2.gz MNMSZDQZNSAVIO-UHFFFAOYSA-N 1 0 253.277 0.442 50 0 CCAARO COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1ccccc1 ZINC000002579064 347969993 /nfs/dbraw/zinc/96/99/93/347969993.db2.gz KAOMIKSYDXLMCD-NSHDSACASA-N 1 0 292.339 0.221 50 0 CCAARO Cc1ccc(NC(=O)C(=O)NCC[NH+](C)C)c(C)c1 ZINC000002853583 347973758 /nfs/dbraw/zinc/97/37/58/347973758.db2.gz YAZLABZHHFGDOB-UHFFFAOYSA-N 1 0 263.341 0.920 50 0 CCAARO COc1ccc(C[NH2+]CCNC(=O)c2nonc2N)cc1 ZINC000004488612 347995389 /nfs/dbraw/zinc/99/53/89/347995389.db2.gz SBLNXYYZESKDPD-UHFFFAOYSA-N 1 0 291.311 0.180 50 0 CCAARO CCOC(=O)N1CCN(C(=O)C2CC[NH2+]CC2)CC1 ZINC000004575952 347997914 /nfs/dbraw/zinc/99/79/14/347997914.db2.gz HLHTXCGELLSSEB-UHFFFAOYSA-N 1 0 269.345 0.287 50 0 CCAARO C[C@@H](CNC(=O)C(=O)NC1CCCCC1)C[NH+](C)C ZINC000004694328 347999805 /nfs/dbraw/zinc/99/98/05/347999805.db2.gz YTPKAWMLGNZALB-NSHDSACASA-N 1 0 269.389 0.749 50 0 CCAARO CC(C)C[NH2+][C@@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003343201 347981818 /nfs/dbraw/zinc/98/18/18/347981818.db2.gz NZTCDSPCLHGMBG-JTQLQIEISA-N 1 0 299.396 0.907 50 0 CCAARO Cc1ccccc1OC[C@H](O)CN1CC[NH2+]CC1 ZINC000019668690 348066559 /nfs/dbraw/zinc/06/65/59/348066559.db2.gz DKUQBZHTHQFDKN-CYBMUJFWSA-N 1 0 250.342 0.640 50 0 CCAARO NS(=O)(=O)[C@@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000014248157 348034611 /nfs/dbraw/zinc/03/46/11/348034611.db2.gz PSSSWGGSQLFMFQ-GFCCVEGCSA-N 1 0 254.355 0.940 50 0 CCAARO COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@H]2CCC[N@@H+]2C1(C)C ZINC000014987432 348037730 /nfs/dbraw/zinc/03/77/30/348037730.db2.gz QZOLDQZLTJTYLN-AEJSXWLSSA-N 1 0 255.314 0.821 50 0 CCAARO C[C@@H]1C[C@@H](C)C[NH+](CCS(=O)(=O)CCC(N)=O)C1 ZINC000015257991 348039389 /nfs/dbraw/zinc/03/93/89/348039389.db2.gz UVPUMSKUDVWGME-GHMZBOCLSA-N 1 0 276.402 0.255 50 0 CCAARO CC(C)[NH+]1CCN(CC(=O)NC(=O)NC(C)(C)C)CC1 ZINC000028973400 348109264 /nfs/dbraw/zinc/10/92/64/348109264.db2.gz OUEDFLCSDRBSPC-UHFFFAOYSA-N 1 0 284.404 0.637 50 0 CCAARO O=C(NC1CC1)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000036190709 348161199 /nfs/dbraw/zinc/16/11/99/348161199.db2.gz JHHKVYSMKVALQH-UHFFFAOYSA-N 1 0 267.373 0.903 50 0 CCAARO C[NH2+]CCCNC(=O)C(=O)Nc1ccc(O)cc1 ZINC000036359067 348166815 /nfs/dbraw/zinc/16/68/15/348166815.db2.gz YUYHZLULXCPXOU-UHFFFAOYSA-N 1 0 251.286 0.056 50 0 CCAARO COCc1nc(-c2ccnc(N3CC[NH2+]CC3)n2)no1 ZINC000036532798 348167901 /nfs/dbraw/zinc/16/79/01/348167901.db2.gz BBOAQTZHDUHLEA-UHFFFAOYSA-N 1 0 276.300 0.083 50 0 CCAARO Cc1nc2ccccc2n1CCNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040828720 348244248 /nfs/dbraw/zinc/24/42/48/348244248.db2.gz VTOMPDDKERYYJC-WCQYABFASA-N 1 0 288.351 0.184 50 0 CCAARO CC(=O)N1CCCN(C(=O)[C@@H]([NH3+])CC(C)C)CC1 ZINC000042681421 348288824 /nfs/dbraw/zinc/28/88/24/348288824.db2.gz BKEAIVPLIIWDRB-LBPRGKRZSA-N 1 0 255.362 0.441 50 0 CCAARO O=C([C@H]1C[NH2+]CCO1)N1CCN(c2ccccc2F)CC1 ZINC000043709284 348313110 /nfs/dbraw/zinc/31/31/10/348313110.db2.gz JMDHJYXPHAZXBJ-CQSZACIVSA-N 1 0 293.342 0.463 50 0 CCAARO CN1N=C(C(=O)NCC(C)(C)[NH+]2CCCCC2)CCC1=O ZINC000053367509 348526032 /nfs/dbraw/zinc/52/60/32/348526032.db2.gz XCQIWUFWLTUXFP-UHFFFAOYSA-N 1 0 294.399 0.975 50 0 CCAARO Cc1cc(C[C@H](C)[NH2+]CC(=O)Nc2cnccn2)[nH]n1 ZINC000065385086 348712968 /nfs/dbraw/zinc/71/29/68/348712968.db2.gz UVBVRWDMMNDPBW-VIFPVBQESA-N 1 0 274.328 0.667 50 0 CCAARO CCOC(=O)N1CCC([NH2+]CCc2nnc(N)s2)CC1 ZINC000065398048 348713282 /nfs/dbraw/zinc/71/32/82/348713282.db2.gz KECDRFFHBHEZCV-UHFFFAOYSA-N 1 0 299.400 0.873 50 0 CCAARO CC(C)[N@@H+]1CC[C@H](CNC(=O)c2cnn(C)c2)C1 ZINC000065476095 348718010 /nfs/dbraw/zinc/71/80/10/348718010.db2.gz WKOIDJWIUYYKGD-LLVKDONJSA-N 1 0 250.346 0.880 50 0 CCAARO Cc1ccc(C(=O)N2CCC[C@@H](C(=O)NCC[NH3+])C2)o1 ZINC000063179169 348681836 /nfs/dbraw/zinc/68/18/36/348681836.db2.gz CYMORWGJCQWENT-LLVKDONJSA-N 1 0 279.340 0.515 50 0 CCAARO CCn1c(=O)n(Cc2ncccn2)nc1[C@H]1CCC[NH2+]C1 ZINC000067489800 348775971 /nfs/dbraw/zinc/77/59/71/348775971.db2.gz HFAQGMAZWDSFIN-NSHDSACASA-N 1 0 288.355 0.370 50 0 CCAARO C[N@@H+]1CCC[C@@H](CNC(=O)C(=O)c2ccco2)C1 ZINC000067954559 348791148 /nfs/dbraw/zinc/79/11/48/348791148.db2.gz IUJLEVITAWGZQL-JTQLQIEISA-N 1 0 250.298 0.920 50 0 CCAARO COC(=O)c1ccc(C(=O)NCC[NH+](C)C)cc1 ZINC000068675258 348818900 /nfs/dbraw/zinc/81/89/00/348818900.db2.gz ANVBYUVBQINLSP-UHFFFAOYSA-N 1 0 250.298 0.765 50 0 CCAARO COc1ccnc(NCC2CC[NH+](C[C@H](C)O)CC2)n1 ZINC000069368564 348842668 /nfs/dbraw/zinc/84/26/68/348842668.db2.gz KSPOUZYERLJUSC-NSHDSACASA-N 1 0 280.372 0.990 50 0 CCAARO CC[C@@H]1CN(Cc2noc(C)n2)CC[N@@H+]1CCOC ZINC000069739234 348859902 /nfs/dbraw/zinc/85/99/02/348859902.db2.gz NUAVSCOJUHICNC-GFCCVEGCSA-N 1 0 268.361 0.921 50 0 CCAARO CC(C)(O)C[NH+]1CCN(C(=O)CCCn2cccn2)CC1 ZINC000069771961 348860564 /nfs/dbraw/zinc/86/05/64/348860564.db2.gz GAZKMWREJZUXPU-UHFFFAOYSA-N 1 0 294.399 0.578 50 0 CCAARO COC[C@H](C)C(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069772137 348860851 /nfs/dbraw/zinc/86/08/51/348860851.db2.gz ASMLEMUXLWOAQH-STQMWFEESA-N 1 0 286.416 0.820 50 0 CCAARO C[C@H]([NH2+]Cc1cc(=O)n(C)c(=O)n1C)[C@H](C)n1cccn1 ZINC000069769190 348860860 /nfs/dbraw/zinc/86/08/60/348860860.db2.gz CUINVVVDFTUTKN-QWRGUYRKSA-N 1 0 291.355 0.020 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CCCS(C)(=O)=O)c1 ZINC000069815235 348862586 /nfs/dbraw/zinc/86/25/86/348862586.db2.gz WSCAASGWBXDJHB-NSHDSACASA-N 1 0 259.375 0.604 50 0 CCAARO COC(=O)NCCCC(=O)N1CC[NH+](CC(C)C)CC1 ZINC000069878502 348864281 /nfs/dbraw/zinc/86/42/81/348864281.db2.gz XUDRXRKBGJFGSD-UHFFFAOYSA-N 1 0 285.388 0.923 50 0 CCAARO CN(Cc1ccco1)C(=O)C[NH2+][C@H]1CCc2ncnn2C1 ZINC000069879479 348865001 /nfs/dbraw/zinc/86/50/01/348865001.db2.gz CSULGTUCFYRKPJ-NSHDSACASA-N 1 0 289.339 0.434 50 0 CCAARO COCc1cc(N2CC[C@@H]([NH3+])[C@@H](OC)C2)ncn1 ZINC000071575648 348910383 /nfs/dbraw/zinc/91/03/83/348910383.db2.gz DADFNDNBEOYVIO-MNOVXSKESA-N 1 0 252.318 0.175 50 0 CCAARO COCCNC(=O)C[NH2+][C@H](C)[C@@H](C)n1cccn1 ZINC000072269722 348918002 /nfs/dbraw/zinc/91/80/02/348918002.db2.gz QHTJZYCZMUYJFC-GHMZBOCLSA-N 1 0 254.334 0.185 50 0 CCAARO C[C@H](NC(=O)C(=O)NC1CC1)C1CC[NH+](C)CC1 ZINC000072286028 348919864 /nfs/dbraw/zinc/91/98/64/348919864.db2.gz KAHXYWDORYQNRV-VIFPVBQESA-N 1 0 253.346 0.112 50 0 CCAARO C[C@@H](CNC(=O)NCc1ncnn1C)[N@H+](C)C1CC1 ZINC000074100217 348973835 /nfs/dbraw/zinc/97/38/35/348973835.db2.gz CXDGOZRJTPBIJE-VIFPVBQESA-N 1 0 266.349 0.097 50 0 CCAARO C[NH+]1CCC(CNC(=O)CNC(=O)c2ccccc2)CC1 ZINC000074900335 349012734 /nfs/dbraw/zinc/01/27/34/349012734.db2.gz VUEKECLLMNTNNI-UHFFFAOYSA-N 1 0 289.379 0.874 50 0 CCAARO C[C@@H]([NH3+])C(=O)N[C@@H](C)C(=O)NCCc1ccccc1 ZINC000075279643 349030873 /nfs/dbraw/zinc/03/08/73/349030873.db2.gz WZGZWQKOOXUACD-MNOVXSKESA-N 1 0 263.341 0.197 50 0 CCAARO CCCCN(C)S(=O)(=O)N[C@H]1C[N@H+](CC)C[C@@H]1C ZINC000076058571 349066418 /nfs/dbraw/zinc/06/64/18/349066418.db2.gz YSHUOSFXQQEVMO-RYUDHWBXSA-N 1 0 277.434 0.893 50 0 CCAARO c1cnnc(NC[C@H]2C[N@H+](C[C@@H]3CCOC3)CCO2)c1 ZINC000078893475 349158961 /nfs/dbraw/zinc/15/89/61/349158961.db2.gz JUJWGPRFHCYFFI-STQMWFEESA-N 1 0 278.356 0.626 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@@H]1[NH+](C)C ZINC000078895078 349159187 /nfs/dbraw/zinc/15/91/87/349159187.db2.gz METNMEBSJJKENI-UTUOFQBUSA-N 1 0 267.373 0.263 50 0 CCAARO CN(CC[N@H+](C)C1CCN(C)CC1)[C@@H]1CCN(C)C1=O ZINC000089375215 349383478 /nfs/dbraw/zinc/38/34/78/349383478.db2.gz OYKJIWWQZXOELJ-CQSZACIVSA-N 1 0 282.432 0.175 50 0 CCAARO CCCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 ZINC000089954764 349415582 /nfs/dbraw/zinc/41/55/82/349415582.db2.gz HUPZHRNHPLQNDY-NEPJUHHUSA-N 1 0 260.403 0.638 50 0 CCAARO C[NH+](C)C[C@@H]1CN(C(=O)Cc2ccccc2)C[C@@H]1CO ZINC000091254752 180114584 /nfs/dbraw/zinc/11/45/84/180114584.db2.gz ISZUMNSLLKFCOU-HUUCEWRRSA-N 1 0 276.380 0.858 50 0 CCAARO OC[C@H]1CCC[N@H+](CCCNc2ccncn2)C1 ZINC000091434779 180154689 /nfs/dbraw/zinc/15/46/89/180154689.db2.gz NDDXGLQEJBVTJL-LBPRGKRZSA-N 1 0 250.346 0.983 50 0 CCAARO CCn1ccnc1[C@@H]1CCC[N@H+](CCC(N)=O)C1 ZINC000091551441 180189298 /nfs/dbraw/zinc/18/92/98/180189298.db2.gz BPTYJPHVQSHPFO-LLVKDONJSA-N 1 0 250.346 0.958 50 0 CCAARO Cc1cc(N2C[C@H](CO)[C@H](C[NH+](C)C)C2)ncn1 ZINC000091636228 180210843 /nfs/dbraw/zinc/21/08/43/180210843.db2.gz KHDOGLBAXUGKKC-VXGBXAGGSA-N 1 0 250.346 0.391 50 0 CCAARO CC[C@H]1CN(c2nc(N)c(C(=O)OC)nc2Cl)CC[NH2+]1 ZINC000144953898 350464736 /nfs/dbraw/zinc/46/47/36/350464736.db2.gz UGDJLBPSYCEDDR-ZETCQYMHSA-N 1 0 299.762 0.687 50 0 CCAARO CCC[N@H+](CCO)CC(=O)N[C@@H](C(=O)OC)[C@H](C)CC ZINC000106819408 186138333 /nfs/dbraw/zinc/13/83/33/186138333.db2.gz NTBXNJVQSDTMML-DGCLKSJQSA-N 1 0 288.388 0.395 50 0 CCAARO C[C@H]1CN(C(=O)c2ccc(N(C)C)nn2)C[C@H](C)[NH2+]1 ZINC000154256089 350580188 /nfs/dbraw/zinc/58/01/88/350580188.db2.gz BGRDQLKAVIQTRQ-UWVGGRQHSA-N 1 0 263.345 0.365 50 0 CCAARO O=S(=O)(NCC[C@@H]1CC[NH2+]C1)c1ccccc1 ZINC000110797122 186325848 /nfs/dbraw/zinc/32/58/48/186325848.db2.gz OWRVQWDPQXNKBD-NSHDSACASA-N 1 0 254.355 0.965 50 0 CCAARO C[C@@H](CS(C)(=O)=O)N(C)C(=O)C[C@H]([NH3+])c1ccccc1 ZINC000170682396 350852534 /nfs/dbraw/zinc/85/25/34/350852534.db2.gz AMSBTOJPYHRJTI-AAEUAGOBSA-N 1 0 298.408 0.968 50 0 CCAARO CC(C)C[C@H](C[NH3+])C(=O)N[C@H](C)CCn1cncn1 ZINC000170677860 350852583 /nfs/dbraw/zinc/85/25/83/350852583.db2.gz HTEUNANKGWSPFT-VXGBXAGGSA-N 1 0 267.377 0.794 50 0 CCAARO CN1CCN(C(=O)C[NH2+][C@H](CCO)C2CCCCC2)CC1 ZINC000183724056 351389421 /nfs/dbraw/zinc/38/94/21/351389421.db2.gz ZMTKPZRVGRAAGE-OAHLLOKOSA-N 1 0 297.443 0.681 50 0 CCAARO C[NH+](C)CC(=O)NC1CCC(Oc2cnccn2)CC1 ZINC000189897937 351706009 /nfs/dbraw/zinc/70/60/09/351706009.db2.gz KHAZDDHKUQORPV-UHFFFAOYSA-N 1 0 278.356 0.844 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(C(=O)Cc2ccncc2)[C@@H](C)C1 ZINC000194012311 351851412 /nfs/dbraw/zinc/85/14/12/351851412.db2.gz TYLWOBCBHBVPJA-QWHCGFSZSA-N 1 0 277.368 0.538 50 0 CCAARO CN1CC[N@@H+]2C[C@@H](NC(=O)c3ccc(F)c(O)c3)C[C@H]2C1 ZINC000215767089 351937809 /nfs/dbraw/zinc/93/78/09/351937809.db2.gz IRBPULBHNJVWQH-RYUDHWBXSA-N 1 0 293.342 0.649 50 0 CCAARO CN(Cc1cn(-c2ccccc2)nn1)C[C@H](O)CO ZINC000216305520 351940914 /nfs/dbraw/zinc/94/09/14/351940914.db2.gz HQRBKJSEGJTKRQ-ZDUSSCGKSA-N 1 0 262.313 0.052 50 0 CCAARO O[C@@H]1C[C@H]2C[N@@H+](Cc3cccc4nonc43)C[C@H]2C[C@@H]1O ZINC000216298453 351941316 /nfs/dbraw/zinc/94/13/16/351941316.db2.gz MLPGARHGHSKAIE-VWUVDNNOSA-N 1 0 289.335 0.786 50 0 CCAARO Cc1nc(N)ncc1C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000216964987 351944232 /nfs/dbraw/zinc/94/42/32/351944232.db2.gz HLONSLMCICIGSW-SNVBAGLBSA-N 1 0 261.329 0.287 50 0 CCAARO C[NH+](C)CC(=O)N[C@@H]1CCOC[C@H]1OCc1cscn1 ZINC000220299047 351972902 /nfs/dbraw/zinc/97/29/02/351972902.db2.gz ZDVBGFANQIWFIY-VXGBXAGGSA-N 1 0 299.396 0.495 50 0 CCAARO Nc1nc(NCCCn2cccn2)cc(C2CC([NH3+])C2)n1 ZINC000223517803 351987147 /nfs/dbraw/zinc/98/71/47/351987147.db2.gz LNTGKLHUFUSCEV-UHFFFAOYSA-N 1 0 287.371 0.962 50 0 CCAARO Cc1nc(C2(NC(=O)C[C@@H]3CSCC[NH2+]3)CCC2)no1 ZINC000237702299 352279571 /nfs/dbraw/zinc/27/95/71/352279571.db2.gz CDYJIOBNRFJUSX-SNVBAGLBSA-N 1 0 296.396 0.969 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)c2ccc(N3CCCC3=O)cc2)C1 ZINC000237847905 352285340 /nfs/dbraw/zinc/28/53/40/352285340.db2.gz KZMXILVHJQWLNJ-LBPRGKRZSA-N 1 0 273.336 0.987 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CC[C@@H](Oc2cccnc2)C1 ZINC000237942706 352290704 /nfs/dbraw/zinc/29/07/04/352290704.db2.gz FPZZAYHRAHHOKL-OLZOCXBDSA-N 1 0 261.325 0.813 50 0 CCAARO O=C(NCc1ccc2c(c1)OCCCO2)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000238012854 352294081 /nfs/dbraw/zinc/29/40/81/352294081.db2.gz AQSLQWHPVSGBDC-NEPJUHHUSA-N 1 0 292.335 0.187 50 0 CCAARO Cc1cc(C)nc(CNC(=O)C[C@H]2CN(C)CC[N@@H+]2C)n1 ZINC000244601781 352309606 /nfs/dbraw/zinc/30/96/06/352309606.db2.gz DRQCPLGZZALMFP-ZDUSSCGKSA-N 1 0 291.399 0.346 50 0 CCAARO C[N@H+](CCCn1cnnn1)Cc1cnc2ccccn12 ZINC000244659407 352311005 /nfs/dbraw/zinc/31/10/05/352311005.db2.gz HCDADTSTOSVEET-UHFFFAOYSA-N 1 0 271.328 0.843 50 0 CCAARO C[N@@H+]1CCN2CCN(C(=O)Cc3ccccc3O)C[C@H]2C1 ZINC000244773960 352313354 /nfs/dbraw/zinc/31/33/54/352313354.db2.gz PJKXDLSEAXIHGV-CQSZACIVSA-N 1 0 289.379 0.393 50 0 CCAARO C[C@@H](Cc1ccccn1)[N@H+](C)CC(=O)N1CCOCC1 ZINC000244873231 352314538 /nfs/dbraw/zinc/31/45/38/352314538.db2.gz WMGYYUOXTHQJCK-ZDUSSCGKSA-N 1 0 277.368 0.803 50 0 CCAARO O=C1C[S@@](=O)C2(CC[NH2+]CC2)N1c1ccccc1 ZINC000257175635 352548252 /nfs/dbraw/zinc/54/82/52/352548252.db2.gz BHYAIHOAMONWIX-GOSISDBHSA-N 1 0 264.350 0.862 50 0 CCAARO O=C1C[S@](=O)C2(CC[NH2+]CC2)N1c1ccccc1 ZINC000257175637 352548443 /nfs/dbraw/zinc/54/84/43/352548443.db2.gz BHYAIHOAMONWIX-SFHVURJKSA-N 1 0 264.350 0.862 50 0 CCAARO CC(=O)N1CCN([C@H]2CCN(CCC(C)C)C2=O)CC1 ZINC000257185433 352549851 /nfs/dbraw/zinc/54/98/51/352549851.db2.gz JNIOZXAWSANSSM-AWEZNQCLSA-N 1 0 281.400 0.798 50 0 CCAARO COC[C@H](O)C[NH2+][C@@]1(CO)CCOc2ccccc21 ZINC000252509571 352518338 /nfs/dbraw/zinc/51/83/38/352518338.db2.gz YQPMINUHFTZJDH-BXUZGUMPSA-N 1 0 267.325 0.254 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)Cc2ccccc2F)C[C@H]1CO ZINC000253404015 352532849 /nfs/dbraw/zinc/53/28/49/352532849.db2.gz HOZRVXNCERGARZ-GXTWGEPZSA-N 1 0 280.343 0.749 50 0 CCAARO COc1cccc(O[C@H](C)CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)c1 ZINC000277600874 353253550 /nfs/dbraw/zinc/25/35/50/353253550.db2.gz PVFBZBOGHWEJIF-UHIISALHSA-N 1 0 294.351 0.302 50 0 CCAARO CC(C)[C@H](CNC(=O)[C@H]1C[C@H](O)C[NH2+]1)c1cccnc1 ZINC000277702035 353260140 /nfs/dbraw/zinc/26/01/40/353260140.db2.gz WETIBPYRDLLQED-MELADBBJSA-N 1 0 277.368 0.660 50 0 CCAARO CC[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)c1nc(C)cs1 ZINC000299742255 354043453 /nfs/dbraw/zinc/04/34/53/354043453.db2.gz AWILFDNPMORQEZ-GUBZILKMSA-N 1 0 269.370 0.742 50 0 CCAARO Cc1nn[nH]c1C(=O)NC1(C[NH+]2CCCCC2)CC1 ZINC000299770377 354049779 /nfs/dbraw/zinc/04/97/79/354049779.db2.gz SNHJYZNHJKQUOW-UHFFFAOYSA-N 1 0 263.345 0.861 50 0 CCAARO COc1cc(=O)n2c(c1C(=O)N1CCCC1)CC[NH2+]CC2 ZINC000299781353 354051526 /nfs/dbraw/zinc/05/15/26/354051526.db2.gz UBUOMHAGEBQFRT-UHFFFAOYSA-N 1 0 291.351 0.239 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@H](CO)C1)c1ncccc1O ZINC000299790891 354052737 /nfs/dbraw/zinc/05/27/37/354052737.db2.gz BYMYLIIBLODVCF-NSHDSACASA-N 1 0 279.340 0.221 50 0 CCAARO CC(C)C[NH+]1CCN(C(=O)Cn2cccnc2=O)CC1 ZINC000330522612 354392228 /nfs/dbraw/zinc/39/22/28/354392228.db2.gz APMCSANVIHSZOB-UHFFFAOYSA-N 1 0 278.356 0.044 50 0 CCAARO CN(C)S(=O)(=O)NCCC[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000330463541 354369164 /nfs/dbraw/zinc/36/91/64/354369164.db2.gz ZVUCZOLGGPYNHY-JTQLQIEISA-N 1 0 292.405 0.020 50 0 CCAARO CN1CCO[C@H]2CN(CCC[NH+]3CCCCC3)C[C@H]21 ZINC000253370231 283036128 /nfs/dbraw/zinc/03/61/28/283036128.db2.gz OAMIZOBROSSKDV-CABCVRRESA-N 1 0 267.417 0.877 50 0 CCAARO COCC[N@@H+]1CCCN(C(=O)c2cncnc2)CC1 ZINC000273709282 192272524 /nfs/dbraw/zinc/27/25/24/192272524.db2.gz KOBNTYIKRYQWHE-UHFFFAOYSA-N 1 0 264.329 0.271 50 0 CCAARO O=C1NCCN1CC[NH+]1CCC([C@@H]2CCCO2)CC1 ZINC000367988751 357302205 /nfs/dbraw/zinc/30/22/05/357302205.db2.gz MTAOZNSAYDKLJI-ZDUSSCGKSA-N 1 0 267.373 0.903 50 0 CCAARO CCCS(=O)(=O)CC(=O)N1CCC[C@@H](C)[C@H]1C[NH3+] ZINC000236782571 283413622 /nfs/dbraw/zinc/41/36/22/283413622.db2.gz HACYJDGDTLOBET-GHMZBOCLSA-N 1 0 276.402 0.397 50 0 CCAARO O=C(NC[C@@]1(O)CCC[NH2+]C1)c1cccc2c1CCC2=O ZINC000584887245 359226834 /nfs/dbraw/zinc/22/68/34/359226834.db2.gz VTRZNVNKRSXDGT-MRXNPFEDSA-N 1 0 288.347 0.660 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@@H]1CO)c1ccc(=O)[nH]c1 ZINC000584891146 359230686 /nfs/dbraw/zinc/23/06/86/359230686.db2.gz CSSFQWDJCWCEBK-CYBMUJFWSA-N 1 0 293.367 0.754 50 0 CCAARO CN(C)C(=O)c1ccc(C[NH2+][C@H]2CCNC(=O)CC2)o1 ZINC000584892924 359232846 /nfs/dbraw/zinc/23/28/46/359232846.db2.gz PQEIMSXHRIONQJ-SNVBAGLBSA-N 1 0 279.340 0.740 50 0 CCAARO OCC(CO)[NH2+][C@H](Cn1cccn1)c1ccccc1 ZINC000584898023 359238362 /nfs/dbraw/zinc/23/83/62/359238362.db2.gz VFWVQGIOAOCTMF-CQSZACIVSA-N 1 0 261.325 0.567 50 0 CCAARO Cc1cc(=O)c(C(=O)N2CCC[C@@H]([NH+](C)C)C2)cn1C ZINC000584898280 359239207 /nfs/dbraw/zinc/23/92/07/359239207.db2.gz PNWMUECRIIYIGP-GFCCVEGCSA-N 1 0 277.368 0.860 50 0 CCAARO C[N@@H+]1CCOC[C@@H](Cn2cnc3ccncc3c2=O)C1 ZINC000584899362 359239438 /nfs/dbraw/zinc/23/94/38/359239438.db2.gz QIQGXOKYYWCATA-LLVKDONJSA-N 1 0 274.324 0.370 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CCc1[nH]nc(C)c1C ZINC000584900084 359240643 /nfs/dbraw/zinc/24/06/43/359240643.db2.gz VQTOHZCAOVTCRK-KBPBESRZSA-N 1 0 294.399 0.794 50 0 CCAARO O=C(NCCC[N@H+]1CCC[C@@H](O)C1)c1cncc(O)c1 ZINC000584903277 359244388 /nfs/dbraw/zinc/24/43/88/359244388.db2.gz UPNOMIFYVFPJBJ-GFCCVEGCSA-N 1 0 279.340 0.364 50 0 CCAARO CCCC[C@@H](NC(=O)c1ccc(CC[NH3+])cc1)C(N)=O ZINC000584884096 359222735 /nfs/dbraw/zinc/22/27/35/359222735.db2.gz HPOFRCSXEPBGAP-CYBMUJFWSA-N 1 0 277.368 0.962 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CN(C)C(=O)[C@H]2CC[C@H](O)CC2)C1 ZINC000584884938 359223428 /nfs/dbraw/zinc/22/34/28/359223428.db2.gz JOMDVCFLXWIUND-KKUMJFAQSA-N 1 0 298.427 0.964 50 0 CCAARO O=C(CN1CC(=O)NC1=O)N1CC[C@@H]([NH+]2CCCCC2)C1 ZINC000329494102 202359168 /nfs/dbraw/zinc/35/91/68/202359168.db2.gz WSDGLPCWQQBRGT-LLVKDONJSA-N 1 0 294.355 0.465 50 0 CCAARO COc1ncnc(OC)c1C(=O)NC[C@H]1CCC[NH2+]C1 ZINC000178485256 189120197 /nfs/dbraw/zinc/12/01/97/189120197.db2.gz DWOYHVMHUINMAJ-VIFPVBQESA-N 1 0 280.328 0.223 50 0 CCAARO O=C(NC[C@@]1(O)CC[NH2+]C1)Nc1ccc(F)c(F)c1 ZINC000299773050 200867975 /nfs/dbraw/zinc/86/79/75/200867975.db2.gz DBBQUNCAHNGGAZ-GFCCVEGCSA-N 1 0 271.267 0.811 50 0 CCAARO CC(C)c1nccn1CCC(=O)N1CC[C@@H]([NH3+])C1 ZINC000236825566 189846846 /nfs/dbraw/zinc/84/68/46/189846846.db2.gz YDBOUTHCZCAYON-LLVKDONJSA-N 1 0 250.346 0.956 50 0 CCAARO C[C@H]1CCCN(C(=O)c2cc(C(N)=O)cn2C)[C@@H]1C[NH3+] ZINC000237711515 189887960 /nfs/dbraw/zinc/88/79/60/189887960.db2.gz FKNFLRAIFHDWTR-JOYOIKCWSA-N 1 0 278.356 0.323 50 0 CCAARO Nc1cc(N)[nH+]c(SCC(=O)Nc2nccs2)n1 ZINC000002843301 260010224 /nfs/dbraw/zinc/01/02/24/260010224.db2.gz FCHIFJGHZDEOMM-UHFFFAOYSA-N 1 0 282.354 0.828 50 0 CCAARO C[C@H]1C[C@H](C)C[NH+](CC(=O)N2CCC(C(N)=O)CC2)C1 ZINC000009698343 388766357 /nfs/dbraw/zinc/76/63/57/388766357.db2.gz CTGWQLJDINTDGC-RYUDHWBXSA-N 1 0 281.400 0.688 50 0 CCAARO COc1ccc(CN2C[C@H](C[NH3+])OCC2=O)cc1 ZINC000011884454 388775376 /nfs/dbraw/zinc/77/53/76/388775376.db2.gz TWFMJAGCCNVNMA-LBPRGKRZSA-N 1 0 250.298 0.381 50 0 CCAARO CCc1ccc(S(=O)(=O)N2CCO[C@H](C[NH3+])C2)cc1 ZINC000011887537 388776113 /nfs/dbraw/zinc/77/61/13/388776113.db2.gz XOPHLSYZPBEITG-GFCCVEGCSA-N 1 0 284.381 0.597 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)c2ccc(F)c(F)c2F)CCO1 ZINC000011887418 388776340 /nfs/dbraw/zinc/77/63/40/388776340.db2.gz DKQQDTSINKTGHL-SSDOTTSWSA-N 1 0 274.242 0.904 50 0 CCAARO C[C@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(N)=O ZINC000014141602 388788193 /nfs/dbraw/zinc/78/81/93/388788193.db2.gz NPXLSMVDJDWXSU-SNVBAGLBSA-N 1 0 259.313 0.745 50 0 CCAARO CC[C@@H](CNC(=O)c1nccnc1N)[NH+]1CCCC1 ZINC000032660063 388833580 /nfs/dbraw/zinc/83/35/80/388833580.db2.gz GQJFTLHNNFPTCO-JTQLQIEISA-N 1 0 263.345 0.663 50 0 CCAARO CNc1nc([C@@H]2CCC[NH2+]C2)nc2c1CN(C)CC2 ZINC000035605793 388837836 /nfs/dbraw/zinc/83/78/36/388837836.db2.gz FKANRKASGAGNSW-SNVBAGLBSA-N 1 0 261.373 0.973 50 0 CCAARO C[C@@H]1CCC[N@H+](CCNC(=O)Cn2cccn2)C1 ZINC000048355800 388890453 /nfs/dbraw/zinc/89/04/53/388890453.db2.gz TWSLYBUOARLOPS-GFCCVEGCSA-N 1 0 250.346 0.731 50 0 CCAARO Cc1cc2n(n1)C[C@H](C[NH2+][C@@H]1CCS(=O)(=O)C1)CN2 ZINC000058298023 388935205 /nfs/dbraw/zinc/93/52/05/388935205.db2.gz SOLIHLRKQAMULD-GHMZBOCLSA-N 1 0 284.385 0.010 50 0 CCAARO CC(C)NC(=O)NC[C@@H](C)C[NH+]1CCN(C)CC1 ZINC000071920290 388958671 /nfs/dbraw/zinc/95/86/71/388958671.db2.gz UODJTIGDRTUHOZ-GFCCVEGCSA-N 1 0 256.394 0.578 50 0 CCAARO CCn1cc(S(=O)(=O)N2C[C@H]3CCC[N@@H+]3C[C@@H]2C)cn1 ZINC000072282414 388960723 /nfs/dbraw/zinc/96/07/23/388960723.db2.gz SVFTULSAXGTPDK-NWDGAFQWSA-N 1 0 298.412 0.760 50 0 CCAARO CCCn1ccnc1CN1CC[C@](O)(C[NH+](C)C)C1 ZINC000072432449 388963910 /nfs/dbraw/zinc/96/39/10/388963910.db2.gz VOXQURBSOACNJA-AWEZNQCLSA-N 1 0 266.389 0.792 50 0 CCAARO O[C@]1(CN2CCN(c3cccnc3)CC2)CCC[NH2+]C1 ZINC000072474029 388965142 /nfs/dbraw/zinc/96/51/42/388965142.db2.gz LCIOSNBVAOMMGM-OAHLLOKOSA-N 1 0 276.384 0.318 50 0 CCAARO O=C(CCSCc1ccc(F)cc1)N[C@@H]1C[NH2+]C[C@H]1O ZINC000065436110 388942993 /nfs/dbraw/zinc/94/29/93/388942993.db2.gz LVSMRSUMQOCICT-CHWSQXEVSA-N 1 0 298.383 0.898 50 0 CCAARO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 ZINC000075603835 388983985 /nfs/dbraw/zinc/98/39/85/388983985.db2.gz ZHPGYPKZLMATAX-UONOGXRCSA-N 1 0 297.443 0.632 50 0 CCAARO NS(=O)(=O)C[C@@H]1CCCN1CC[NH+]1CCCCC1 ZINC000077313153 388988451 /nfs/dbraw/zinc/98/84/51/388988451.db2.gz XGQFIAQGWPDCRZ-LBPRGKRZSA-N 1 0 275.418 0.225 50 0 CCAARO NC(=O)c1cccc(C[C@H]2CC[N@@H+](C(CO)CO)C2)c1 ZINC000091494102 389024566 /nfs/dbraw/zinc/02/45/66/389024566.db2.gz KLMMQGWJDBUUBO-GFCCVEGCSA-N 1 0 278.352 0.003 50 0 CCAARO CCn1cc(S(=O)(=O)NC[C@H]2CC[N@@H+](C3CC3)C2)cn1 ZINC000096427707 389061304 /nfs/dbraw/zinc/06/13/04/389061304.db2.gz YVOHLCMAENZAMU-LLVKDONJSA-N 1 0 298.412 0.666 50 0 CCAARO C[C@@H](CS(C)(=O)=O)[NH2+]CCN1C[C@H](C)C[C@H](C)C1 ZINC000095984938 389043787 /nfs/dbraw/zinc/04/37/87/389043787.db2.gz UHZFKLWWDNCKED-XQQFMLRXSA-N 1 0 276.446 0.987 50 0 CCAARO CCC[C@@]1(CO)CCC[N@@H+]1CCC(=O)N1CCN(C)CC1 ZINC000225772862 389146193 /nfs/dbraw/zinc/14/61/93/389146193.db2.gz RJGHRMDIRBNCEQ-INIZCTEOSA-N 1 0 297.443 0.778 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CC(=O)N2CCCC[C@@H]2C)C[C@H]1C ZINC000241846614 389202029 /nfs/dbraw/zinc/20/20/29/389202029.db2.gz SMFQJYIJCSYXBQ-ZNMIVQPWSA-N 1 0 297.443 0.774 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000126306466 389169262 /nfs/dbraw/zinc/16/92/62/389169262.db2.gz PTQMUNLVHZBCSW-DTWKUNHWSA-N 1 0 293.289 0.218 50 0 CCAARO CC(=O)N1CC[C@H](C(=O)N[C@@H]2CCCC[C@H]2[NH3+])C1 ZINC000128937155 389179178 /nfs/dbraw/zinc/17/91/78/389179178.db2.gz GCOWAFNERXAKQY-QJPTWQEYSA-N 1 0 253.346 0.241 50 0 CCAARO C[C@@H]1CN(C(=O)COC[C@@H]2CCOC2)C[C@@H](C)[NH2+]1 ZINC000154260312 389311395 /nfs/dbraw/zinc/31/13/95/389311395.db2.gz KNPANKPCMSNBMI-IJLUTSLNSA-N 1 0 256.346 0.248 50 0 CCAARO CCn1cnc2c1ncnc2N1CC(C[NH+](C)C)C1 ZINC000408523778 389374034 /nfs/dbraw/zinc/37/40/34/389374034.db2.gz VGBWISKKZLBJFI-UHFFFAOYSA-N 1 0 260.345 0.844 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)[C@H](C)C1CCOCC1 ZINC000170070275 389455507 /nfs/dbraw/zinc/45/55/07/389455507.db2.gz KVIWTEZRGJVURB-USWWRNFRSA-N 1 0 256.346 0.152 50 0 CCAARO O=C(NC[C@@]1(O)CCC[NH2+]C1)NC1CCCCC1 ZINC000426465204 389668542 /nfs/dbraw/zinc/66/85/42/389668542.db2.gz LRXLTIIXHHDJBL-CYBMUJFWSA-N 1 0 255.362 0.733 50 0 CCAARO CCNC(=O)CSc1nnc([C@@H]2CCC[NH2+]C2)n1C ZINC000426491075 389669572 /nfs/dbraw/zinc/66/95/72/389669572.db2.gz QGUHMVVESPMZKP-SECBINFHSA-N 1 0 283.401 0.510 50 0 CCAARO CC[N@@H+]1CCC[C@@H](C(=O)NCCc2cn[nH]n2)C1 ZINC000426628720 389674873 /nfs/dbraw/zinc/67/48/73/389674873.db2.gz FRLQDXCPKBAFMK-SNVBAGLBSA-N 1 0 251.334 0.195 50 0 CCAARO Cc1nonc1CC(=O)NCC1([NH+](C)C)CCOCC1 ZINC000426643047 389675146 /nfs/dbraw/zinc/67/51/46/389675146.db2.gz UFRWZJRKCIWJNN-UHFFFAOYSA-N 1 0 282.344 0.148 50 0 CCAARO C[NH+](C)Cc1cccc(C(=O)NCCn2ccnn2)c1 ZINC000426661205 389675821 /nfs/dbraw/zinc/67/58/21/389675821.db2.gz IMLBDZJJPDLBOC-UHFFFAOYSA-N 1 0 273.340 0.770 50 0 CCAARO O[C@@]1(CNc2nnc(C3CCC3)o2)CCC[NH2+]C1 ZINC000095359041 184952514 /nfs/dbraw/zinc/95/25/14/184952514.db2.gz GZLZRXILZUMJIM-LBPRGKRZSA-N 1 0 252.318 0.864 50 0 CCAARO [NH3+][C@H](C(=O)Nc1ccc[nH]c1=O)C1CCOCC1 ZINC000649314321 390573750 /nfs/dbraw/zinc/57/37/50/390573750.db2.gz ZSATVGRAHWGXQZ-JTQLQIEISA-N 1 0 251.286 0.480 50 0 CCAARO C[C@@H](C[NH3+])N(C)C(=O)c1cc(N2CCNC2=O)ccc1F ZINC000237463972 131033515 /nfs/dbraw/zinc/03/35/15/131033515.db2.gz TXNVTGBMZCAFFB-VIFPVBQESA-N 1 0 294.330 0.775 50 0 CCAARO O=C(C[NH2+]C[C@H]1CCCO1)NC[C@H](O)c1ccccc1F ZINC000269258303 132143954 /nfs/dbraw/zinc/14/39/54/132143954.db2.gz YDVBHFBEXPMNHF-RISCZKNCSA-N 1 0 296.342 0.744 50 0 CCAARO C[C@@H]1C[C@@H](C[NH3+])CN1C(=O)Cn1c2ccccc2[nH]c1=O ZINC000262079699 143936132 /nfs/dbraw/zinc/93/61/32/143936132.db2.gz XMWFTCZMCNOPHC-MNOVXSKESA-N 1 0 288.351 0.525 50 0 CCAARO CCOCc1ccc(C(=O)N[n+]2cnn(C)c2)cc1 ZINC000006844517 170248032 /nfs/dbraw/zinc/24/80/32/170248032.db2.gz ZIUKZACQDFABDY-UHFFFAOYSA-O 1 0 261.305 0.628 50 0 CCAARO C[NH+](C)CCNC(=O)Cc1n[nH]c(=O)c2ccccc12 ZINC000009135257 170364187 /nfs/dbraw/zinc/36/41/87/170364187.db2.gz MBHXOGJVYDAJJC-UHFFFAOYSA-N 1 0 274.324 0.143 50 0 CCAARO O=c1c2cnc3ncnn3c2ccn1CC[NH+]1CCCCC1 ZINC000009290469 170370705 /nfs/dbraw/zinc/37/07/05/170370705.db2.gz FAEVSRMIDSHMNM-UHFFFAOYSA-N 1 0 298.350 0.925 50 0 CCAARO CCO[C@H]1C[N@H+](CCn2c3ccccc3oc2=O)C[C@@H]1O ZINC000222991092 411738918 /nfs/dbraw/zinc/73/89/18/411738918.db2.gz JWEKOCQBHDJYKZ-JSGCOSHPSA-N 1 0 292.335 0.676 50 0 CCAARO C[NH+]1CCC(OCCCNC(=O)c2csc(N)n2)CC1 ZINC000534584996 411829765 /nfs/dbraw/zinc/82/97/65/411829765.db2.gz JYTSOWMCNLONNP-UHFFFAOYSA-N 1 0 298.412 0.956 50 0 CCAARO C[NH+](C)[C@@H]1CCC[C@H]1NC(=O)c1cnc(N)s1 ZINC000584901841 411834109 /nfs/dbraw/zinc/83/41/09/411834109.db2.gz YVXSPQVPOIDDSD-HTQZYQBOSA-N 1 0 254.359 0.938 50 0 CCAARO CCOC(=O)N1CCC([NH2+]CCN2CCOCC2)CC1 ZINC000020056403 170981275 /nfs/dbraw/zinc/98/12/75/170981275.db2.gz GUCVBWOTXNQJLC-UHFFFAOYSA-N 1 0 285.388 0.529 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1CCC[NH2+]C1 ZINC000020255678 171109455 /nfs/dbraw/zinc/10/94/55/171109455.db2.gz JMZUTXGTNPLHRG-SECBINFHSA-N 1 0 258.347 0.057 50 0 CCAARO O=C(NCCc1ccccc1F)[C@H]1C[C@H](O)C[NH2+]1 ZINC000020434140 171199810 /nfs/dbraw/zinc/19/98/10/171199810.db2.gz YBIXXGXEYCEQBZ-CMPLNLGQSA-N 1 0 252.289 0.207 50 0 CCAARO O=C(NCc1ccc(Cl)cc1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000020434593 171200028 /nfs/dbraw/zinc/20/00/28/171200028.db2.gz SOAOZKVUBORQOZ-WDEREUQCSA-N 1 0 254.717 0.679 50 0 CCAARO CC[NH+](CC)CCNC(=O)c1cnc2sccn2c1=O ZINC000021717163 171319993 /nfs/dbraw/zinc/31/99/93/171319993.db2.gz FXJYZQBEMNBNIT-UHFFFAOYSA-N 1 0 294.380 0.828 50 0 CCAARO [NH3+]Cc1ccc(OCC(=O)N2CCOCC2)cc1 ZINC000021961743 171342693 /nfs/dbraw/zinc/34/26/93/171342693.db2.gz GIRJOUXAJUCYFS-UHFFFAOYSA-N 1 0 250.298 0.383 50 0 CCAARO COc1ccc(CN(C)C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1F ZINC000037758231 173682750 /nfs/dbraw/zinc/68/27/50/173682750.db2.gz CVOVIJHSIZSKFG-PWSUYJOCSA-N 1 0 282.315 0.516 50 0 CCAARO C[C@@H]1C[C@@H](C)C[NH+](CCNC(=O)c2ccc(=O)[nH]n2)C1 ZINC000040107571 174192024 /nfs/dbraw/zinc/19/20/24/174192024.db2.gz LXKFIXYTCNFQDA-GHMZBOCLSA-N 1 0 278.356 0.890 50 0 CCAARO Cc1ccccc1OCC[N@@H+](C)[C@H](C)C(=O)NC(N)=O ZINC000040468510 174276714 /nfs/dbraw/zinc/27/67/14/174276714.db2.gz KHTNDVZYVDYZKD-LLVKDONJSA-N 1 0 279.340 0.889 50 0 CCAARO COCc1ccccc1CNC(=O)[C@H]1C[NH2+]CCO1 ZINC000043709317 175102730 /nfs/dbraw/zinc/10/27/30/175102730.db2.gz IMSWHALQCOUINT-CYBMUJFWSA-N 1 0 264.325 0.438 50 0 CCAARO O=C(NCCOc1ccccc1)[C@@H]1C[NH2+]CCO1 ZINC000043801720 175107198 /nfs/dbraw/zinc/10/71/98/175107198.db2.gz RUUBINFYDAOSCB-LBPRGKRZSA-N 1 0 250.298 0.170 50 0 CCAARO CC(C)C[C@H](CNC(=O)c1ccc(=O)[nH]n1)[NH+](C)C ZINC000044934693 175281345 /nfs/dbraw/zinc/28/13/45/175281345.db2.gz CRXLRRAQWSLEIE-SNVBAGLBSA-N 1 0 266.345 0.888 50 0 CCAARO CN1N=C(C(=O)N[C@H]2CC[N@@H+]3CCCC[C@H]23)CCC1=O ZINC000044941893 175282199 /nfs/dbraw/zinc/28/21/99/175282199.db2.gz KINIVKDWZPQWBV-CMPLNLGQSA-N 1 0 278.356 0.338 50 0 CCAARO C[NH+](C)CCCCNS(=O)(=O)c1cccc(N)c1 ZINC000045665215 175382340 /nfs/dbraw/zinc/38/23/40/175382340.db2.gz DMOWNSGNLLVEKG-UHFFFAOYSA-N 1 0 271.386 0.889 50 0 CCAARO O[C@@H](C[NH2+]CCn1cccn1)c1ccc2c(c1)OCCO2 ZINC000049076324 175462391 /nfs/dbraw/zinc/46/23/91/175462391.db2.gz NHCUWMOIKDPQDX-ZDUSSCGKSA-N 1 0 289.335 0.978 50 0 CCAARO COc1ccc(S(=O)(=O)NCC[C@H](C)[NH3+])cc1 ZINC000063170866 175683590 /nfs/dbraw/zinc/68/35/90/175683590.db2.gz UMRMLPZTNAUZNC-VIFPVBQESA-N 1 0 258.343 0.711 50 0 CCAARO CCc1csc(CNC(=O)[C@@H]2C[C@H]([NH3+])CN2C)n1 ZINC000067804558 175793697 /nfs/dbraw/zinc/79/36/97/175793697.db2.gz QOZBDCDLTWUQIF-WPRPVWTQSA-N 1 0 268.386 0.353 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]C[C@@H](O)Cn2cccn2)c1 ZINC000069571472 175840102 /nfs/dbraw/zinc/84/01/02/175840102.db2.gz OMMOVRNJHIHSOH-QWHCGFSZSA-N 1 0 263.345 0.427 50 0 CCAARO C[NH2+]C[C@H]1CCN(S(=O)(=O)c2ccc(OC)cc2)C1 ZINC000071144396 176041441 /nfs/dbraw/zinc/04/14/41/176041441.db2.gz ISDOKISFOVSHOQ-LLVKDONJSA-N 1 0 284.381 0.925 50 0 CCAARO C[NH2+]CC(=O)N[C@H]1CCCN(C(=O)c2cccs2)C1 ZINC000071405605 176155970 /nfs/dbraw/zinc/15/59/70/176155970.db2.gz AEGOSWRWUMMBPH-JTQLQIEISA-N 1 0 281.381 0.688 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@H]2C[NH2+]CC[C@H]2C)cn1C ZINC000071413197 176158543 /nfs/dbraw/zinc/15/85/43/176158543.db2.gz JPDXVZQWTOIAIS-SCZZXKLOSA-N 1 0 272.374 0.005 50 0 CCAARO O=C1CCCN1[C@@H]1CCC[N@H+](CCn2cncn2)C1 ZINC000071756922 176260678 /nfs/dbraw/zinc/26/06/78/176260678.db2.gz QIDUYNSSJWEOPE-GFCCVEGCSA-N 1 0 263.345 0.365 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)Nc2ccncc2)C[C@@H]1C ZINC000071864618 176281312 /nfs/dbraw/zinc/28/13/12/176281312.db2.gz HVHRISYUIODRGS-QWHCGFSZSA-N 1 0 292.383 0.407 50 0 CCAARO Cc1c[nH]c(C[N@@H+]2CCC[C@@](O)(CO)C2)c(C)c1=O ZINC000072173868 176333687 /nfs/dbraw/zinc/33/36/87/176333687.db2.gz RDISMEASPDQXPG-AWEZNQCLSA-N 1 0 266.341 0.311 50 0 CCAARO O=C(c1cn2ccsc2n1)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000077353570 177255646 /nfs/dbraw/zinc/25/56/46/177255646.db2.gz SFTLLXWLHNXIIS-WCBMZHEXSA-N 1 0 262.338 0.830 50 0 CCAARO Cc1cc(F)c(C(=O)N2CC[NH2+]C[C@@H]2CO)cc1F ZINC000685943505 545870262 /nfs/dbraw/zinc/87/02/62/545870262.db2.gz SIBMIJSVDWLSPY-SECBINFHSA-N 1 0 270.279 0.680 50 0 CCAARO CC(C)(C)CC[NH+]1CCN([C@H]2CCNC2=O)CC1 ZINC000084169801 544490136 /nfs/dbraw/zinc/49/01/36/544490136.db2.gz GEYDMLPQHFLYEM-LBPRGKRZSA-N 1 0 253.390 0.929 50 0 CCAARO Cc1cc(CC(=O)N2[C@H](C)C[NH+](C)C[C@H]2C)[nH]n1 ZINC000095440471 544549973 /nfs/dbraw/zinc/54/99/73/544549973.db2.gz HGKUBQLIVHRHHM-GHMZBOCLSA-N 1 0 250.346 0.812 50 0 CCAARO [NH3+]CCN(CCc1ccccc1)S(=O)(=O)c1c[nH]cn1 ZINC000262090804 544939254 /nfs/dbraw/zinc/93/92/54/544939254.db2.gz UVOBZUNFHPCNRI-UHFFFAOYSA-N 1 0 294.380 0.602 50 0 CCAARO O=C([C@H]1CCCC[NH2+]1)N1CCC[C@@H](n2cncn2)C1 ZINC000158812312 275007764 /nfs/dbraw/zinc/00/77/64/275007764.db2.gz HVCPRUIUAFEKIZ-VXGBXAGGSA-N 1 0 263.345 0.584 50 0 CCAARO CC(=O)NCCNC(=O)C1([NH+](C)C)Cc2ccccc2C1 ZINC000012316058 277032835 /nfs/dbraw/zinc/03/28/35/277032835.db2.gz ITSNJUAAHHEBHO-UHFFFAOYSA-N 1 0 289.379 0.338 50 0 CCAARO CN1CCC[C@](O)(C[N@@H+]2CCCC[C@@H]2CCO)C1 ZINC000041124040 277085320 /nfs/dbraw/zinc/08/53/20/277085320.db2.gz XSTLTFYNPAJUAG-ZIAGYGMSSA-N 1 0 256.390 0.680 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1ccc2ncccc2c1 ZINC000061415976 277344880 /nfs/dbraw/zinc/34/48/80/277344880.db2.gz XCSMZYNYQCYSLK-KGLIPLIRSA-N 1 0 271.320 0.951 50 0 CCAARO NC(=O)NC(=O)CCC[NH+]1CCC(c2cn[nH]c2)CC1 ZINC000097202761 279567045 /nfs/dbraw/zinc/56/70/45/279567045.db2.gz VCZCUNSDHYSJFE-UHFFFAOYSA-N 1 0 279.344 0.564 50 0 CCAARO C[C@@H]1CN(C[C@H]2CCCN2C(=O)C[NH2+]C2CC2)C[C@@H](C)O1 ZINC000237408823 288201988 /nfs/dbraw/zinc/20/19/88/288201988.db2.gz XBMATRVRGHEEFX-UMVBOHGHSA-N 1 0 295.427 0.839 50 0 CCAARO CO[C@H](C)CC(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069773995 294214988 /nfs/dbraw/zinc/21/49/88/294214988.db2.gz YYNGBOAWDQKWKD-OLZOCXBDSA-N 1 0 286.416 0.963 50 0 CCAARO NC(=O)c1ccc(/C=C\C(=O)N2CCC[C@@H]2C[NH3+])cc1 ZINC000493066913 295268826 /nfs/dbraw/zinc/26/88/26/295268826.db2.gz ZAGODEGKAWKJMP-DMTLFAOVSA-N 1 0 273.336 0.748 50 0 CCAARO Cc1n[nH]cc1S(=O)(=O)N[C@H]1CCCC[C@H]1C[NH3+] ZINC000089108125 300905559 /nfs/dbraw/zinc/90/55/59/300905559.db2.gz GHGNKHGAVRUHKX-UWVGGRQHSA-N 1 0 272.374 0.514 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@H]2CCCC[C@H]2C[NH3+])cn1C ZINC000089108117 302616838 /nfs/dbraw/zinc/61/68/38/302616838.db2.gz IMNSIVCKRCJSNO-QWRGUYRKSA-N 1 0 286.401 0.524 50 0 CCAARO C[C@H](C[NH+]1CCCC1)C(=O)NCCc1cc[nH]n1 ZINC000534577647 328310461 /nfs/dbraw/zinc/31/04/61/328310461.db2.gz PMZRGIVKMLJSQA-LLVKDONJSA-N 1 0 250.346 0.800 50 0 CCAARO Cc1nc[nH]c1C(=O)NCC[C@@H](C)[NH+]1CCN(C)CC1 ZINC000534589177 328317280 /nfs/dbraw/zinc/31/72/80/328317280.db2.gz XBYMMPIQGBIHIP-LLVKDONJSA-N 1 0 279.388 0.474 50 0 CCAARO C[NH+](C)[C@@H]1C[C@H]2C(=O)Nc3c(F)cccc3C(=O)N2C1 ZINC000534645369 328330686 /nfs/dbraw/zinc/33/06/86/328330686.db2.gz FMUKQFLKTUDABH-KCJUWKMLSA-N 1 0 277.299 0.923 50 0 CCAARO CN(Cc1[nH]nc2c1CCCC2)C(=O)[C@H]1C[NH2+]CCO1 ZINC000534636928 328334182 /nfs/dbraw/zinc/33/41/82/328334182.db2.gz YJPGMFBMYXTCND-CYBMUJFWSA-N 1 0 278.356 0.235 50 0 CCAARO COCCCn1cnnc1CNC(=O)[C@H]1CCC[NH2+]CC1 ZINC000534658952 328341905 /nfs/dbraw/zinc/34/19/05/328341905.db2.gz OGTWHHZDYLZSMC-LBPRGKRZSA-N 1 0 295.387 0.321 50 0 CCAARO Cc1ccc2c(c1)C(=O)N(CC[NH+](C)C)CC(=O)N2 ZINC000534647259 328342725 /nfs/dbraw/zinc/34/27/25/328342725.db2.gz JQHRJKKKMDRWHI-UHFFFAOYSA-N 1 0 261.325 0.951 50 0 CCAARO Cc1cccc([C@@H](CNC(=O)C2(C(N)=O)CC2)[NH+](C)C)c1 ZINC000534657433 328340747 /nfs/dbraw/zinc/34/07/47/328340747.db2.gz VKHQOBCQAQTQGI-CYBMUJFWSA-N 1 0 289.379 0.979 50 0 CCAARO O=C([C@H]1C=CC[NH2+]1)N1CCN(Cc2ccc(F)cc2)CC1 ZINC000534667866 328346246 /nfs/dbraw/zinc/34/62/46/328346246.db2.gz MFMLMHCUTBOUBR-OAHLLOKOSA-N 1 0 289.354 0.998 50 0 CCAARO CCN1CCC(CNC(=O)CSC)([NH+](C)C)CC1 ZINC000534672426 328348029 /nfs/dbraw/zinc/34/80/29/328348029.db2.gz RUSLFQDFXHSKSR-UHFFFAOYSA-N 1 0 273.446 0.882 50 0 CCAARO C[C@@H]([C@H]1Cc2ccccc2O1)[N@H+](C)CCNS(C)(=O)=O ZINC000096483395 534038127 /nfs/dbraw/zinc/03/81/27/534038127.db2.gz YDTOZSGHDBOEBB-SMDDNHRTSA-N 1 0 298.408 0.860 50 0 CCAARO Cn1nccc1C(=O)N(CC[NH+](C)C)C[C@H]1CCCO1 ZINC000156231543 521749076 /nfs/dbraw/zinc/74/90/76/521749076.db2.gz XGVLPBYQCNQVBF-GFCCVEGCSA-N 1 0 280.372 0.603 50 0 CCAARO CN(CC[NH+]1CCCCC1)c1nc2c(cnn2C)c(=O)[nH]1 ZINC000585090379 545102566 /nfs/dbraw/zinc/10/25/66/545102566.db2.gz HMGXRARUTKHBAH-UHFFFAOYSA-N 1 0 290.371 0.991 50 0 CCAARO CSC[C@H](C)C(=O)N1CCN(CC[NH+](C)C)C(=O)C1 ZINC000585090279 545102626 /nfs/dbraw/zinc/10/26/26/545102626.db2.gz ZWUZRDOSQKDZIC-NSHDSACASA-N 1 0 287.429 0.218 50 0 CCAARO CCCCNC(=O)[C@@H](C)[N@H+]1CCC(=O)N(C)CC1 ZINC000585094429 545102697 /nfs/dbraw/zinc/10/26/97/545102697.db2.gz AOIICOMSXPRXOR-LLVKDONJSA-N 1 0 255.362 0.455 50 0 CCAARO C[C@H]1CCCN(C(=O)Cc2cnn(C)c2)[C@@H]1C[NH3+] ZINC000156616647 526265367 /nfs/dbraw/zinc/26/53/67/526265367.db2.gz PHPBHIHDZKUSKR-CMPLNLGQSA-N 1 0 250.346 0.548 50 0 CCAARO Cn1cc(C(=O)NC(C)(C)CC[NH+]2CCN(C)CC2)cn1 ZINC000184195715 527160999 /nfs/dbraw/zinc/16/09/99/527160999.db2.gz FVGLSXDNXFDYSD-UHFFFAOYSA-N 1 0 293.415 0.566 50 0 CCAARO Cc1nn(CC(=O)N(C)[C@@H]2CC[NH2+]C2)c(C)c1Cl ZINC000179102141 527701387 /nfs/dbraw/zinc/70/13/87/527701387.db2.gz JKEOWDFVQHTRQC-SNVBAGLBSA-N 1 0 270.764 0.974 50 0 CCAARO CSC[C@H](C)[NH2+]CCN1CCN(c2ncccn2)CC1 ZINC000670434596 545234749 /nfs/dbraw/zinc/23/47/49/545234749.db2.gz PPNITQQXMRMQDD-ZDUSSCGKSA-N 1 0 295.456 0.940 50 0 CCAARO CN(C[C@]1(C)CC[N@H+](C)C1)c1cncc(C(N)=O)n1 ZINC000670439364 545235005 /nfs/dbraw/zinc/23/50/05/545235005.db2.gz PCJCTOLRZRDUAH-CYBMUJFWSA-N 1 0 263.345 0.354 50 0 CCAARO CC(C)Cn1cncc1CNC(=O)N[C@H]1CC[NH2+]C1 ZINC000670438670 545235115 /nfs/dbraw/zinc/23/51/15/545235115.db2.gz AGMLOUVVEFTOIY-NSHDSACASA-N 1 0 265.361 0.700 50 0 CCAARO Cc1cccc2ncn(C[C@@H]3CC[NH2+]C[C@H]3O)c(=O)c12 ZINC000670448887 545235748 /nfs/dbraw/zinc/23/57/48/545235748.db2.gz QHHZRDDPQQYNAA-WCQYABFASA-N 1 0 273.336 0.675 50 0 CCAARO CC(C)c1nccn1CCCNC(=O)[C@H]1CC[NH2+]1 ZINC000670448669 545235881 /nfs/dbraw/zinc/23/58/81/545235881.db2.gz WPPQAXJUAYEFQQ-LLVKDONJSA-N 1 0 250.346 0.875 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)c1coc(CN)n1 ZINC000670460091 545236628 /nfs/dbraw/zinc/23/66/28/545236628.db2.gz UFQTZDWDIGICGB-UHFFFAOYSA-N 1 0 275.312 0.101 50 0 CCAARO C[NH+](C)C[C@@H]1COCCN(C(=O)C2CCOCC2)C1 ZINC000670462323 545236780 /nfs/dbraw/zinc/23/67/80/545236780.db2.gz GFRWVSLCCURCIU-LBPRGKRZSA-N 1 0 270.373 0.450 50 0 CCAARO CCNC(=O)[C@@H]1CC[N@H+](CC(=O)NC2CCCCC2)C1 ZINC000670469110 545237085 /nfs/dbraw/zinc/23/70/85/545237085.db2.gz KSUSQDWVPAYBID-GFCCVEGCSA-N 1 0 281.400 0.893 50 0 CCAARO C[NH+](C)C[C@H]1COCCN(C(=O)CCN2CCCC2=O)C1 ZINC000670468973 545237132 /nfs/dbraw/zinc/23/71/32/545237132.db2.gz DFZNFMBJHVPAQV-CYBMUJFWSA-N 1 0 297.399 0.036 50 0 CCAARO C[NH+](C)C[C@H]1COCCN(CCCn2cccn2)C1 ZINC000670470547 545237236 /nfs/dbraw/zinc/23/72/36/545237236.db2.gz RBVJGLAVZOJKRZ-CQSZACIVSA-N 1 0 266.389 0.783 50 0 CCAARO COCCOC1CC[NH+]([C@H]2CCNC(=O)CC2)CC1 ZINC000670447788 545235709 /nfs/dbraw/zinc/23/57/09/545235709.db2.gz BJXAYMYHIFQFAV-GFCCVEGCSA-N 1 0 270.373 0.783 50 0 CCAARO CC(C)[N@@H+]1CCO[C@@H](CC(=O)NCCc2c[nH]cn2)C1 ZINC000097805632 529051344 /nfs/dbraw/zinc/05/13/44/529051344.db2.gz LXIDGRKUERVQQX-ZDUSSCGKSA-N 1 0 280.372 0.568 50 0 CCAARO CS(=O)(=O)Nc1ccc([C@H]2CC[NH2+]C[C@@H]2N)cc1 ZINC000757207406 581698772 /nfs/dbraw/zinc/69/87/72/581698772.db2.gz AUPCQPNREPPIRI-NEPJUHHUSA-N 1 0 269.370 0.462 50 0 CCAARO CC[N@@H+]1CCCC[C@H]1CNc1cc2nncn2c(N)n1 ZINC000952984164 615116130 /nfs/dbraw/zinc/11/61/30/615116130.db2.gz OQXXSWKCHKZMNA-JTQLQIEISA-N 1 0 275.360 0.993 50 0 CCAARO CC[C@@H](C(=O)N(C)Cc1nncn1CCOC)[N@H+](C)CC ZINC000952973367 615367181 /nfs/dbraw/zinc/36/71/81/615367181.db2.gz NJCKGQBCNXWHKB-LBPRGKRZSA-N 1 0 297.403 0.613 50 0 CCAARO C[NH+](C)C[C@]1(O)CCCN(S(=O)(=O)c2cccnc2)C1 ZINC000864097246 615952710 /nfs/dbraw/zinc/95/27/10/615952710.db2.gz QYRPUHZRBILMSE-CYBMUJFWSA-N 1 0 299.396 0.159 50 0 CCAARO C[NH+](C)[C@H]1CCCN(CC(=O)NC2CCOCC2)C1 ZINC000111248996 615992421 /nfs/dbraw/zinc/99/24/21/615992421.db2.gz XGFLWUKNQWMAPZ-ZDUSSCGKSA-N 1 0 269.389 0.308 50 0 CCAARO Cn1ccnc1CCSc1nnc(C[NH3+])n1C ZINC000122793171 625342736 /nfs/dbraw/zinc/34/27/36/625342736.db2.gz CUDOOSPGXPIGDO-UHFFFAOYSA-N 1 0 252.347 0.342 50 0 CCAARO Cc1cc(OC(F)F)c(C(=O)N[C@@H]2C[NH2+]C[C@@H]2O)s1 ZINC000888096338 631289640 /nfs/dbraw/zinc/28/96/40/631289640.db2.gz AYHXKPVGUQFZJN-RQJHMYQMSA-N 1 0 292.307 0.720 50 0 CCAARO O=C(C[C@]1(O)CCC[NH2+]C1)NCC[C@H]1CCCCO1 ZINC000888096648 631290785 /nfs/dbraw/zinc/29/07/85/631290785.db2.gz NQEROOPZAWTGEB-TZMCWYRMSA-N 1 0 270.373 0.566 50 0 CCAARO COCCN1C(=O)[C@H]2C[N@H+](Cc3ccc(C)o3)C[C@H]2C1=O ZINC000169751576 635302078 /nfs/dbraw/zinc/30/20/78/635302078.db2.gz YLIALVJCXZPBKN-BETUJISGSA-N 1 0 292.335 0.651 50 0 CCAARO [NH3+][C@H]1CCCCCN(C[C@H](O)Cn2cccn2)C1 ZINC000864097254 645172901 /nfs/dbraw/zinc/17/29/01/645172901.db2.gz QZNZPXZKJVYUSV-STQMWFEESA-N 1 0 252.362 0.447 50 0 CCAARO Cc1cccn(CC(=O)N2C[C@@H]3C[N@H+](C)C[C@@H]3C2)c1=O ZINC000192503806 649508388 /nfs/dbraw/zinc/50/83/88/649508388.db2.gz WPWPVBVBBBRPTJ-BETUJISGSA-N 1 0 275.352 0.177 50 0 CCAARO Cc1nn(CCO)cc1CN(C)C[C@@]1(C)CC[N@H+](C)C1 ZINC000952983862 649614530 /nfs/dbraw/zinc/61/45/30/649614530.db2.gz YGECQTNXZSAVQY-HNNXBMFYSA-N 1 0 280.416 0.957 50 0 CCAARO O=C(NCC1CC[NH+](C[C@@H](O)CO)CC1)c1ccco1 ZINC000952984244 649614788 /nfs/dbraw/zinc/61/47/88/649614788.db2.gz JFJAIIVNTSXLHE-GFCCVEGCSA-N 1 0 282.340 0.075 50 0 CCAARO CC(=O)NCc1cc2n(n1)CCN(C[C@@H]1CCC(=O)O1)C2 ZINC000426503068 812838342 /nfs/dbraw/zinc/83/83/42/812838342.db2.gz DYHGBXHDQXREEV-ZDUSSCGKSA-N 1 0 292.339 0.040 50 0 CCAARO O=C(Cn1nccc1[C@@H]1CCC[NH2+]C1)N1CCSCC1 ZINC000426596496 812858317 /nfs/dbraw/zinc/85/83/17/812858317.db2.gz MXAONWSELXXELX-GFCCVEGCSA-N 1 0 294.424 0.926 50 0 CCAARO CC(C)C[C@H](O)C(=O)N1CCC(=O)N(CC[NH+](C)C)CC1 ZINC000820955027 821455489 /nfs/dbraw/zinc/45/54/89/821455489.db2.gz MKOSWAIDKCQDDI-ZDUSSCGKSA-N 1 0 299.415 0.016 50 0 CCAARO CC[C@@H](C(=O)NCC1CC[NH+](C)CC1)N1CCOCC1 ZINC000822554856 821488959 /nfs/dbraw/zinc/48/89/59/821488959.db2.gz YDWGVGPNCFEKLW-AWEZNQCLSA-N 1 0 283.416 0.555 50 0 CCAARO CC[C@@H](O)C[NH+]1CCC(CNC(=O)c2ccon2)CC1 ZINC000822603774 821491935 /nfs/dbraw/zinc/49/19/35/821491935.db2.gz ZIIZGWZYMINAFR-GFCCVEGCSA-N 1 0 281.356 0.887 50 0 CCAARO CC(C)[N@@H+]1CC[C@H](CN(C)CCS(C)(=O)=O)C1 ZINC000823690256 821531946 /nfs/dbraw/zinc/53/19/46/821531946.db2.gz UAFDQPHJADIWRU-GFCCVEGCSA-N 1 0 262.419 0.693 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)NCC[C@H]2CCOC2)CC1 ZINC000823778387 821537305 /nfs/dbraw/zinc/53/73/05/821537305.db2.gz SHCUIFBNPVZKPQ-ZDUSSCGKSA-N 1 0 269.389 0.167 50 0 CCAARO CNC(=O)c1cccnc1NCCC[N@@H+]1CCC[C@H](O)C1 ZINC000823836618 821543583 /nfs/dbraw/zinc/54/35/83/821543583.db2.gz ZPYFMMSCVWGVSR-LBPRGKRZSA-N 1 0 292.383 0.700 50 0 CCAARO COCC[N@@H+]1CCC[C@H](CNC(=O)c2c[nH]c(=O)[nH]2)C1 ZINC000824413165 821630980 /nfs/dbraw/zinc/63/09/80/821630980.db2.gz OYBTZOLHPZNPRA-SNVBAGLBSA-N 1 0 282.344 0.204 50 0 CCAARO [NH3+][C@@H](Cc1cnc[nH]1)C(=O)NCCOc1ccccc1F ZINC000828116133 821728825 /nfs/dbraw/zinc/72/88/25/821728825.db2.gz QFNKBHVVGDXXHZ-LBPRGKRZSA-N 1 0 292.314 0.614 50 0 CCAARO NC(=O)c1ccc(NCCC[N@@H+]2CCC[C@@H](O)C2)nc1 ZINC000828627386 821791238 /nfs/dbraw/zinc/79/12/38/821791238.db2.gz JZYNOCMXFIPWBN-GFCCVEGCSA-N 1 0 278.356 0.439 50 0 CCAARO O[C@H]1CCC[N@H+](CCCNc2ccncc2F)C1 ZINC000828627385 821791325 /nfs/dbraw/zinc/79/13/25/821791325.db2.gz JZFLBNAUTUFYBT-NSHDSACASA-N 1 0 253.321 0.901 50 0 CCAARO Cc1cnc(N2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)nc1N(C)C ZINC000065468935 822344946 /nfs/dbraw/zinc/34/49/46/822344946.db2.gz ULMYUNDNKBOSES-STQMWFEESA-N 1 0 291.399 0.496 50 0 CCAARO CCC[N@@H+]1CCO[C@@H](CCNC(=O)c2c[nH]c(=O)cn2)C1 ZINC000067772578 853867222 /nfs/dbraw/zinc/86/72/22/853867222.db2.gz KYMALTIORVUZFG-NSHDSACASA-N 1 0 294.355 0.001 50 0 CCAARO CN(C)c1nccnc1O[C@@H]1CCN(C(=O)C[NH+](C)C)C1 ZINC000169756437 895737996 /nfs/dbraw/zinc/73/79/96/895737996.db2.gz WHRYDFRIUPRYMI-LLVKDONJSA-N 1 0 293.371 0.084 50 0 CCAARO Cc1nccn1CCN1CC2(CC[NH2+]CC2)OC1=O ZINC000095526992 185003933 /nfs/dbraw/zinc/00/39/33/185003933.db2.gz YCLMXXWPNHCXOV-UHFFFAOYSA-N 1 0 264.329 0.766 50 0 CCAARO C[C@@H]1c2ccccc2CCN1C(=O)CNC(=O)C[NH3+] ZINC000124835679 187156736 /nfs/dbraw/zinc/15/67/36/187156736.db2.gz BGMNHDFYVVLZGN-SNVBAGLBSA-N 1 0 261.325 0.207 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@H]2CC[NH2+]C[C@H]2C)cn1C ZINC000094345656 349567838 /nfs/dbraw/zinc/56/78/38/349567838.db2.gz VDTYMJZPXWTSFJ-SCZZXKLOSA-N 1 0 272.374 0.005 50 0 CCAARO [NH3+]CCCc1nc(CS(=O)(=O)c2ccccc2)no1 ZINC000095095759 349589828 /nfs/dbraw/zinc/58/98/28/349589828.db2.gz BYSJCDZDPANELD-UHFFFAOYSA-N 1 0 281.337 0.935 50 0 CCAARO CC(=O)NCC[NH2+]Cc1cc(=O)c2cc(F)ccc2[nH]1 ZINC000095353842 349601749 /nfs/dbraw/zinc/60/17/49/349601749.db2.gz NBSCSEGWFISMQS-UHFFFAOYSA-N 1 0 277.299 0.893 50 0 CCAARO C[N@@H+]1CCC[C@@H](CCC(=O)NCCc2nnc(N)s2)C1 ZINC000095373146 349604341 /nfs/dbraw/zinc/60/43/41/349604341.db2.gz HGBHNMCHZBQTEJ-JTQLQIEISA-N 1 0 297.428 0.901 50 0 CCAARO Cc1cc(C[N@@H+]2C[C@@H](CO)[C@H](C(=O)NC3CC3)C2)n(C)n1 ZINC000253413031 352533982 /nfs/dbraw/zinc/53/39/82/352533982.db2.gz SULKOVBKERDHKR-SMDDNHRTSA-N 1 0 292.383 0.047 50 0 CCAARO Cc1nc(CNC(=O)CC[C@H]2CCC[N@@H+](C)C2)cc(=O)[nH]1 ZINC000095389367 349606388 /nfs/dbraw/zinc/60/63/88/349606388.db2.gz JVHQWNQQYDCSJI-GFCCVEGCSA-N 1 0 292.383 0.817 50 0 CCAARO COc1cncc(N2CC[NH+](CCCCO)CC2)n1 ZINC000095959882 349615673 /nfs/dbraw/zinc/61/56/73/349615673.db2.gz BOKWGUFWJQIKON-UHFFFAOYSA-N 1 0 266.345 0.380 50 0 CCAARO CC(C)[NH+](CCOC(=O)[C@@H]1CCC(=O)N1)C(C)C ZINC000096028155 349617081 /nfs/dbraw/zinc/61/70/81/349617081.db2.gz ZNKYPLWRRFDUCH-NSHDSACASA-N 1 0 256.346 0.927 50 0 CCAARO C[C@@H]1OCC[C@@H]1[NH2+]C[C@@H]1CC[C@H](C(=O)N(C)C)O1 ZINC000096491774 349620332 /nfs/dbraw/zinc/62/03/32/349620332.db2.gz CKOCENJACXPUIT-FIQHERPVSA-N 1 0 256.346 0.389 50 0 CCAARO CC[C@H](C)CS(=O)(=O)NCCN1CC[NH+](C)CC1 ZINC000097166140 349631040 /nfs/dbraw/zinc/63/10/40/349631040.db2.gz HBLLNNPCBIHRDM-LBPRGKRZSA-N 1 0 277.434 0.199 50 0 CCAARO O=C(NC[C@H]1CCC[NH2+]C1)c1ccn2cnnc2c1 ZINC000097527171 349643450 /nfs/dbraw/zinc/64/34/50/349643450.db2.gz ULAHFLXQJKKGGU-JTQLQIEISA-N 1 0 259.313 0.459 50 0 CCAARO O=C1C[C@@H]([C@H]2CCCC=C2[NH+]2CCOCC2)C(=O)N1 ZINC000101130421 349661430 /nfs/dbraw/zinc/66/14/30/349661430.db2.gz IELXDOREBXQRSK-MNOVXSKESA-N 1 0 264.325 0.665 50 0 CCAARO C[NH+](C)CCCNc1c(=O)c(=O)c1NCc1ccncc1 ZINC000101674410 349667433 /nfs/dbraw/zinc/66/74/33/349667433.db2.gz BWQRHNPODTZJGG-UHFFFAOYSA-N 1 0 288.351 0.653 50 0 CCAARO O=C(CN1CC[NH+](C[C@@H](O)C2CC2)CC1)NC1CCCC1 ZINC000085436830 179062950 /nfs/dbraw/zinc/06/29/50/179062950.db2.gz AVWPCTIRHIEFGF-OAHLLOKOSA-N 1 0 295.427 0.434 50 0 CCAARO C[N@H+](CCO)C[C@H]1COCCN1C(=O)c1cccc(F)c1 ZINC000085469874 179075627 /nfs/dbraw/zinc/07/56/27/179075627.db2.gz RZHXZHDONSNBKY-AWEZNQCLSA-N 1 0 296.342 0.591 50 0 CCAARO CN(C(=O)Cc1cnn(C)c1)C1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000261846384 137022580 /nfs/dbraw/zinc/02/25/80/137022580.db2.gz PQYQYGSSYWLKLJ-FUNVUKJBSA-N 1 0 262.357 0.704 50 0 CCAARO CCc1c(C)nc(N2CC[NH+](CC)CC2)[nH]c1=O ZINC000008019883 348009603 /nfs/dbraw/zinc/00/96/03/348009603.db2.gz NUMXVKIUFMYHMH-UHFFFAOYSA-N 1 0 250.346 0.783 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccnc(Cl)c1 ZINC000013691341 348029425 /nfs/dbraw/zinc/02/94/25/348029425.db2.gz SSYHQXSDBFVIEJ-UHFFFAOYSA-N 1 0 270.720 0.351 50 0 CCAARO CC(C)C[NH2+][C@H](C)C(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003343203 347981796 /nfs/dbraw/zinc/98/17/96/347981796.db2.gz NZTCDSPCLHGMBG-SNVBAGLBSA-N 1 0 299.396 0.907 50 0 CCAARO COc1ccc(C)cc1NC(=O)C[NH2+]C[C@H](C)O ZINC000003440313 347982742 /nfs/dbraw/zinc/98/27/42/347982742.db2.gz ZQKZIXNGGKFNAN-JTQLQIEISA-N 1 0 252.314 0.913 50 0 CCAARO COc1ccc(N2C[C@@H](C[NH3+])OC2=O)cc1OC ZINC000019669153 348066712 /nfs/dbraw/zinc/06/67/12/348066712.db2.gz INBYGFFDFKOKES-SECBINFHSA-N 1 0 252.270 0.988 50 0 CCAARO COCCC(=O)N[C@@H]1CCC[N@@H+](C2CCN(C)CC2)C1 ZINC000014977902 348037538 /nfs/dbraw/zinc/03/75/38/348037538.db2.gz YHSVOUAVKMAVMF-CYBMUJFWSA-N 1 0 283.416 0.698 50 0 CCAARO COc1cccc2c1OC[C@H]([NH2+]CCN1CCNC1=O)C2 ZINC000015061531 348038736 /nfs/dbraw/zinc/03/87/36/348038736.db2.gz UXGAYVOVJQSDAU-GFCCVEGCSA-N 1 0 291.351 0.614 50 0 CCAARO O=C(NC1CC[NH2+]CC1)[C@H]1COc2ccccc2O1 ZINC000019280994 348058983 /nfs/dbraw/zinc/05/89/83/348058983.db2.gz WOXDUOSVAHUWNS-CYBMUJFWSA-N 1 0 262.309 0.695 50 0 CCAARO OCC[NH+]1CCN(c2ncnc3ccccc32)CC1 ZINC000024339980 348086836 /nfs/dbraw/zinc/08/68/36/348086836.db2.gz SSGUIYWIGMULGF-UHFFFAOYSA-N 1 0 258.325 0.744 50 0 CCAARO CNC(=O)CC[NH+]1CCN(c2ccccc2OC)CC1 ZINC000025910841 348093016 /nfs/dbraw/zinc/09/30/16/348093016.db2.gz HUMLTHXQMOIXNA-UHFFFAOYSA-N 1 0 277.368 0.953 50 0 CCAARO CC(=O)N1CCN(c2ccc(NC(N)=[NH2+])cc2)CC1 ZINC000034936087 348152907 /nfs/dbraw/zinc/15/29/07/348152907.db2.gz MSILSEAASITEGZ-UHFFFAOYSA-N 1 0 261.329 0.660 50 0 CCAARO CC(C)(C)OC(=O)N1CCN(C(=O)[C@H]2CCC[NH2+]2)CC1 ZINC000036379760 348166894 /nfs/dbraw/zinc/16/68/94/348166894.db2.gz MUWOCYONAOKDIN-LLVKDONJSA-N 1 0 283.372 0.818 50 0 CCAARO O=S(=O)(NC[C@H]1CCC[NH2+]1)c1ccccc1F ZINC000053254959 348523761 /nfs/dbraw/zinc/52/37/61/348523761.db2.gz RVSAQGVJIUZQHS-SECBINFHSA-N 1 0 258.318 0.856 50 0 CCAARO C[NH2+]CCCNCc1ccc(OCC(N)=O)c(OC)c1 ZINC000057263119 348605544 /nfs/dbraw/zinc/60/55/44/348605544.db2.gz CRIMPWJJHIYALJ-UHFFFAOYSA-N 1 0 281.356 0.258 50 0 CCAARO CS(=O)(=O)CCNC(=O)CC[NH+]1CCCCCCC1 ZINC000055035775 348567724 /nfs/dbraw/zinc/56/77/24/348567724.db2.gz XJUBGUJKHRIDTC-UHFFFAOYSA-N 1 0 290.429 0.803 50 0 CCAARO O=C([C@@H]1COCCO1)N1CCC[C@H]1C1CC[NH2+]CC1 ZINC000055298510 348574970 /nfs/dbraw/zinc/57/49/70/348574970.db2.gz YCOIFKMRQVEGBO-STQMWFEESA-N 1 0 268.357 0.392 50 0 CCAARO CC(C)C[NH+]1CCC(C(=O)NCCNC(=O)C2CC2)CC1 ZINC000058060469 348621398 /nfs/dbraw/zinc/62/13/98/348621398.db2.gz MFBBAMGXRWQTAR-UHFFFAOYSA-N 1 0 295.427 0.997 50 0 CCAARO C[N@H+](CCS(=O)(=O)CCC(N)=O)C1CCCCCC1 ZINC000058393973 348626442 /nfs/dbraw/zinc/62/64/42/348626442.db2.gz NVYHRUQDRRSCIZ-UHFFFAOYSA-N 1 0 290.429 0.931 50 0 CCAARO O[C@H](Cn1cccn1)CN1CCC[C@H]([NH+]2CCCC2)C1 ZINC000058439204 348627708 /nfs/dbraw/zinc/62/77/08/348627708.db2.gz SBCLQXRLNRJEJJ-GJZGRUSLSA-N 1 0 278.400 0.804 50 0 CCAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C2CC2)C1 ZINC000060524386 348645161 /nfs/dbraw/zinc/64/51/61/348645161.db2.gz UKPMIGCMXAYJQD-OLZOCXBDSA-N 1 0 293.411 0.988 50 0 CCAARO C[C@H](c1ccc(F)cc1)n1c(CC[NH3+])n[nH]c1=O ZINC000065386701 348713006 /nfs/dbraw/zinc/71/30/06/348713006.db2.gz YKBGHBGNVPGCRW-MRVPVSSYSA-N 1 0 250.277 0.821 50 0 CCAARO COCC[N@@H+]1CCC[C@@H]1CNC(=O)c1cccnc1OC ZINC000065494748 348719169 /nfs/dbraw/zinc/71/91/69/348719169.db2.gz JNWGWFKQIQCMKS-GFCCVEGCSA-N 1 0 293.367 0.931 50 0 CCAARO CN1C[C@H](C(=O)NC[C@H](c2ccsc2)[NH+](C)C)CC1=O ZINC000065588477 348723267 /nfs/dbraw/zinc/72/32/67/348723267.db2.gz PZQXRMVCHYVSML-VXGBXAGGSA-N 1 0 295.408 0.945 50 0 CCAARO Nc1ncnc2c1ncn2CCC[NH+]1CCOCC1 ZINC000063517126 348688030 /nfs/dbraw/zinc/68/80/30/348688030.db2.gz ROOINHHIWHYNKL-UHFFFAOYSA-N 1 0 262.317 0.131 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cc(OC)cc(OC)c1 ZINC000067515439 348776657 /nfs/dbraw/zinc/77/66/57/348776657.db2.gz YBAZVRZBZDXGRW-RISCZKNCSA-N 1 0 293.367 0.351 50 0 CCAARO OCC1(O)CC[NH+](Cc2cccc3nonc32)CC1 ZINC000067640963 348779276 /nfs/dbraw/zinc/77/92/76/348779276.db2.gz LMCKMKQTWDZQRC-UHFFFAOYSA-N 1 0 263.297 0.542 50 0 CCAARO CCN(C)c1cc(N2CCN3CC[N@H+](C)C[C@@H]3C2)ncn1 ZINC000067772868 348784718 /nfs/dbraw/zinc/78/47/18/348784718.db2.gz IBYHALWLYAZVAH-CYBMUJFWSA-N 1 0 290.415 0.369 50 0 CCAARO CNC(=O)CC1CC[NH+](CC(C)(C)N2CCOCC2)CC1 ZINC000067821809 348785742 /nfs/dbraw/zinc/78/57/42/348785742.db2.gz QVZCSIFLVUPLLC-UHFFFAOYSA-N 1 0 297.443 0.945 50 0 CCAARO COCc1ccc(C(=O)N[C@H]2C[C@H]3C[N@H+](C)CCN3C2)o1 ZINC000067867223 348788720 /nfs/dbraw/zinc/78/87/20/348788720.db2.gz WLVKDIXTIILPDC-RYUDHWBXSA-N 1 0 293.367 0.544 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]CC(=O)N1CCO[C@@H](C)C1 ZINC000069437961 348846000 /nfs/dbraw/zinc/84/60/00/348846000.db2.gz ISDZRYHCUOLHBN-NEPJUHHUSA-N 1 0 266.345 0.109 50 0 CCAARO C[C@@H]([NH2+]C[C@@H]1CN(C)CCO1)C(=O)NC1CCC(C)CC1 ZINC000069565058 348852330 /nfs/dbraw/zinc/85/23/30/348852330.db2.gz UXWMHRVGOWBWCO-HXSCFSKGSA-N 1 0 297.443 0.990 50 0 CCAARO CC(C)(C)[C@H](O)C[NH+]1CCN(CC(=O)N2CCC2)CC1 ZINC000069630166 348855180 /nfs/dbraw/zinc/85/51/80/348855180.db2.gz FVGAOXSRHZSHRO-CYBMUJFWSA-N 1 0 283.416 0.243 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(CCOCC(F)(F)F)CC1 ZINC000069652232 348856885 /nfs/dbraw/zinc/85/68/85/348856885.db2.gz KENRNNHFNOFLGO-SNVBAGLBSA-N 1 0 270.295 0.564 50 0 CCAARO CCOCC[NH+]1CCN(Cc2cccc(C(N)=O)c2)CC1 ZINC000069656111 348857277 /nfs/dbraw/zinc/85/72/77/348857277.db2.gz ODHGCHZTWWBYNB-UHFFFAOYSA-N 1 0 291.395 0.940 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]CCCS(C)(=O)=O)c1 ZINC000069815232 348862190 /nfs/dbraw/zinc/86/21/90/348862190.db2.gz WSCAASGWBXDJHB-LLVKDONJSA-N 1 0 259.375 0.604 50 0 CCAARO CCC[NH+]1CCC(N(C)S(=O)(=O)c2c[nH]cn2)CC1 ZINC000069813976 348862347 /nfs/dbraw/zinc/86/23/47/348862347.db2.gz GGJFQYLFEFBFBY-UHFFFAOYSA-N 1 0 286.401 0.905 50 0 CCAARO CC[C@H]1CN(CCNC(C)=O)CC[N@@H+]1CCOC ZINC000070008413 348868978 /nfs/dbraw/zinc/86/89/78/348868978.db2.gz CNNMZBFUANQMSC-ZDUSSCGKSA-N 1 0 257.378 0.165 50 0 CCAARO C[C@@H]([NH2+]CCCS(C)(=O)=O)[C@@H](C)n1cccn1 ZINC000070008449 348869117 /nfs/dbraw/zinc/86/91/17/348869117.db2.gz QXIPBQJOAPMWAQ-GHMZBOCLSA-N 1 0 259.375 0.857 50 0 CCAARO C[C@H]([NH2+]CCn1cccn1)C(=O)NC[C@H]1CCCO1 ZINC000070016024 348869872 /nfs/dbraw/zinc/86/98/72/348869872.db2.gz GJHYGFHGUAPTQK-NWDGAFQWSA-N 1 0 266.345 0.156 50 0 CCAARO C[C@@H]([NH2+]CCn1cccn1)C(=O)NC[C@H]1CCCO1 ZINC000070016030 348869953 /nfs/dbraw/zinc/86/99/53/348869953.db2.gz GJHYGFHGUAPTQK-VXGBXAGGSA-N 1 0 266.345 0.156 50 0 CCAARO C[NH+](C)C1(CNC(=O)Cc2cccnc2)CCOCC1 ZINC000073131189 348944008 /nfs/dbraw/zinc/94/40/08/348944008.db2.gz BTCIGRIJHNYHNH-UHFFFAOYSA-N 1 0 277.368 0.851 50 0 CCAARO c1c(CN2CCN(c3cccnc3)CC2)nn2c1C[NH2+]CC2 ZINC000072165268 348915644 /nfs/dbraw/zinc/91/56/44/348915644.db2.gz LVXFESPDVOIORD-UHFFFAOYSA-N 1 0 298.394 0.704 50 0 CCAARO C[C@H]1C[N@H+](CCCO)CCN1Cc1nccn1C ZINC000072267412 348918025 /nfs/dbraw/zinc/91/80/25/348918025.db2.gz NASPXJICANGURO-LBPRGKRZSA-N 1 0 252.362 0.309 50 0 CCAARO C[NH2+]C[C@@H]1CCCN(C(=O)/C=C\c2ccnn2C)C1 ZINC000255048967 352540050 /nfs/dbraw/zinc/54/00/50/352540050.db2.gz JYQONSOLWUXNDP-FJOGCWAESA-N 1 0 262.357 0.891 50 0 CCAARO COc1ccc([C@H](O)C[NH2+][C@H]2CCc3ncnn3C2)cc1 ZINC000075603485 349040754 /nfs/dbraw/zinc/04/07/54/349040754.db2.gz LIDGRHAEKNDSPB-GXTWGEPZSA-N 1 0 288.351 0.925 50 0 CCAARO CN1C(=O)N[C@@](C)([C@H]2CCC[N@H+](Cc3ccno3)C2)C1=O ZINC000076058794 349067497 /nfs/dbraw/zinc/06/74/97/349067497.db2.gz UZAOOOVWRBAMDG-HZMBPMFUSA-N 1 0 292.339 0.827 50 0 CCAARO C[NH2+][C@@H](CO)C(=O)N1CCCN(c2ccccc2C)CC1 ZINC000077488812 349111334 /nfs/dbraw/zinc/11/13/34/349111334.db2.gz WNJOSFBWFLEGSE-AWEZNQCLSA-N 1 0 291.395 0.614 50 0 CCAARO C[C@@H]([NH2+]CCCS(N)(=O)=O)[C@H](C)n1cccn1 ZINC000078789649 349153233 /nfs/dbraw/zinc/15/32/33/349153233.db2.gz BLKGFFWQBGQNPE-ZJUUUORDSA-N 1 0 260.363 0.101 50 0 CCAARO CNC(=O)CC[N@@H+]1CCC[C@H](Cc2nccn2C)C1 ZINC000090003950 349419420 /nfs/dbraw/zinc/41/94/20/349419420.db2.gz DNRFUNKWISLNKD-GFCCVEGCSA-N 1 0 264.373 0.811 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CN(Cc2cccnc2)C[C@@H]1CO ZINC000091365247 180142503 /nfs/dbraw/zinc/14/25/03/180142503.db2.gz BGWOKVFGZPZANR-HZPDHXFCSA-N 1 0 293.411 0.700 50 0 CCAARO C[C@@H]1C[N@H+](CCCn2cnnn2)CC[C@@]1(O)C1CCC1 ZINC000091433920 180154599 /nfs/dbraw/zinc/15/45/99/180154599.db2.gz VIUIBUMNUGODDE-OCCSQVGLSA-N 1 0 279.388 0.936 50 0 CCAARO CN(C)C(=O)C[N@@H+]1C[C@@H]2CC[C@H](C1)N(Cc1ncc[nH]1)C2 ZINC000091563025 180192603 /nfs/dbraw/zinc/19/26/03/180192603.db2.gz NEOLCNWPFNDCKX-QWHCGFSZSA-N 1 0 291.399 0.394 50 0 CCAARO C[NH+](C)[C@H]1CN(C(=O)c2ccc[nH]c2=O)C[C@@H]1C1CC1 ZINC000091620410 180208692 /nfs/dbraw/zinc/20/86/92/180208692.db2.gz CGYZPCLHSQCVPU-OLZOCXBDSA-N 1 0 275.352 0.787 50 0 CCAARO CC(C)[C@]1(O)C[N@H+](CCCn2cnnn2)C[C@H]1C ZINC000091974294 180296563 /nfs/dbraw/zinc/29/65/63/180296563.db2.gz SZMAWGQSGXBPSD-VXGBXAGGSA-N 1 0 253.350 0.402 50 0 CCAARO O=C(NC[C@@H]1C[NH2+]CCO1)c1[nH]nc2ccccc21 ZINC000134252184 350358321 /nfs/dbraw/zinc/35/83/21/350358321.db2.gz PCZLJGHHPPCFMC-VIFPVBQESA-N 1 0 260.297 0.281 50 0 CCAARO CS(=O)(=O)[C@H]1CCC[C@H]1[NH2+]CCCn1cccn1 ZINC000135727047 350406940 /nfs/dbraw/zinc/40/69/40/350406940.db2.gz QWKWVGCYPFPUQS-NEPJUHHUSA-N 1 0 271.386 0.829 50 0 CCAARO Cc1cc(CN2CC[N@@H+](C[C@H](C)O)[C@@H](C)C2)on1 ZINC000106840904 186140100 /nfs/dbraw/zinc/14/01/00/186140100.db2.gz OTAGCMFUTLVUOQ-RYUDHWBXSA-N 1 0 253.346 0.870 50 0 CCAARO Cc1ccc([C@@H](O)CNC(=O)[C@@H]2C[NH2+]CCO2)cc1 ZINC000151916528 350514043 /nfs/dbraw/zinc/51/40/43/350514043.db2.gz ZKNXHJSSIKRPGS-STQMWFEESA-N 1 0 264.325 0.133 50 0 CCAARO C[C@H]1CN(C(=O)CCn2ccccc2=O)C[C@H](C)[NH2+]1 ZINC000154188344 350578574 /nfs/dbraw/zinc/57/85/74/350578574.db2.gz XRJZHZPTQSKQTF-RYUDHWBXSA-N 1 0 263.341 0.447 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)NC[C@@H]2CCCO2)CC1 ZINC000108535459 186222515 /nfs/dbraw/zinc/22/25/15/186222515.db2.gz RYVYWRNWJFJEKE-AWEZNQCLSA-N 1 0 299.415 0.823 50 0 CCAARO Cc1cc(C(=O)N2CC[NH2+][C@H](C)C2)ccc1S(N)(=O)=O ZINC000155181545 350611850 /nfs/dbraw/zinc/61/18/50/350611850.db2.gz IDDIBRVMQZCUOE-SNVBAGLBSA-N 1 0 297.380 0.076 50 0 CCAARO NC(=O)[C@H]1CCC[C@H]1[NH2+]CCOCC(F)(F)F ZINC000170089209 350842092 /nfs/dbraw/zinc/84/20/92/350842092.db2.gz VPHDCUQNSZLQKK-JGVFFNPUSA-N 1 0 254.252 0.809 50 0 CCAARO CN(C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)[C@H]1CC[NH2+]C1 ZINC000179111170 351259146 /nfs/dbraw/zinc/25/91/46/351259146.db2.gz IVDDUKNONNUTPU-BDAKNGLRSA-N 1 0 293.289 0.218 50 0 CCAARO CC[C@@H](CO)[NH2+]Cc1cnc(N2CCOCC2)s1 ZINC000186521451 351501341 /nfs/dbraw/zinc/50/13/41/351501341.db2.gz JYBGPGZCXMMPRP-JTQLQIEISA-N 1 0 271.386 0.840 50 0 CCAARO O=C(CNC(=O)c1ccccc1)NCC1=CC[NH2+]CC1 ZINC000189293064 351666112 /nfs/dbraw/zinc/66/61/12/351666112.db2.gz BLKXHRBRLYQGGK-UHFFFAOYSA-N 1 0 273.336 0.452 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc(C[NH+](C)C)cc1 ZINC000195553972 351918235 /nfs/dbraw/zinc/91/82/35/351918235.db2.gz CYJAYUPXPVKMLC-KBPBESRZSA-N 1 0 277.368 0.465 50 0 CCAARO CC[C@H](C)[C@H]([NH3+])C(=O)N1CCC2(CC1)OCCO2 ZINC000195554177 351919347 /nfs/dbraw/zinc/91/93/47/351919347.db2.gz NCACAQDEBTZPIC-QWRGUYRKSA-N 1 0 256.346 0.725 50 0 CCAARO O=C(Cc1cccnc1)N[C@H]1COC2(C1)CC[NH2+]CC2 ZINC000215551551 351936410 /nfs/dbraw/zinc/93/64/10/351936410.db2.gz RRKARIRZRYUZAJ-CYBMUJFWSA-N 1 0 275.352 0.651 50 0 CCAARO CCc1noc([C@H](C)NC(=O)CCN2CC[NH+](C)CC2)n1 ZINC000219319659 351966576 /nfs/dbraw/zinc/96/65/76/351966576.db2.gz JFMSTPYOTBETFN-NSHDSACASA-N 1 0 295.387 0.447 50 0 CCAARO CN(C)[C@@H](C(=O)NCCC[NH3+])c1ccc(F)cc1 ZINC000219688970 351969495 /nfs/dbraw/zinc/96/94/95/351969495.db2.gz NUVVAUGRLUQJSZ-GFCCVEGCSA-N 1 0 253.321 0.893 50 0 CCAARO Cc1cccc(OCC(=O)N[C@@H]2C[C@@H](CO)[N@H+](C)C2)c1C ZINC000220153447 351971556 /nfs/dbraw/zinc/97/15/56/351971556.db2.gz QRNWZVJNYUMNFG-KGLIPLIRSA-N 1 0 292.379 0.863 50 0 CCAARO C[NH+]1CCC(O)(CNC(=O)[C@H](O)c2cccc(F)c2)CC1 ZINC000220280028 351972973 /nfs/dbraw/zinc/97/29/73/351972973.db2.gz NOLDQZMLGJWPHW-CYBMUJFWSA-N 1 0 296.342 0.432 50 0 CCAARO [NH3+]C1CC(c2cc(N3CCCC(CO)(CO)C3)ncn2)C1 ZINC000220571692 351973429 /nfs/dbraw/zinc/97/34/29/351973429.db2.gz UBKQLUHMBWZYFZ-UHFFFAOYSA-N 1 0 292.383 0.253 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1csnc1N ZINC000223692323 351989044 /nfs/dbraw/zinc/98/90/44/351989044.db2.gz GPOMIMBZIQUEKL-XCWAXFADSA-N 1 0 282.369 0.173 50 0 CCAARO Cc1nc(C(=O)NCC[N@H+]2CCCC[C@@H]2C)n(C)n1 ZINC000225394912 352003343 /nfs/dbraw/zinc/00/33/43/352003343.db2.gz WIIRMGLQTGMPQR-JTQLQIEISA-N 1 0 265.361 0.728 50 0 CCAARO C[C@@H](C[N@@H+]1CCC[C@H](C)C1)NS(=O)(=O)c1c[nH]cn1 ZINC000225400586 352003929 /nfs/dbraw/zinc/00/39/29/352003929.db2.gz GYPWRMKTCVASGZ-QWRGUYRKSA-N 1 0 286.401 0.808 50 0 CCAARO COc1cccc(CCNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000226311096 352022338 /nfs/dbraw/zinc/02/23/38/352022338.db2.gz IXGGDFGFJWKTQU-DGCLKSJQSA-N 1 0 264.325 0.077 50 0 CCAARO CN1N=C(C(=O)N[C@H]2CC[N@@H+]3CCCC[C@@H]23)CCC1=O ZINC000229385809 352090988 /nfs/dbraw/zinc/09/09/88/352090988.db2.gz KINIVKDWZPQWBV-JQWIXIFHSA-N 1 0 278.356 0.338 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N1CCC[C@@H](Cn2ccnn2)C1 ZINC000236722516 352208303 /nfs/dbraw/zinc/20/83/03/352208303.db2.gz STYJQFYBHRTBOY-NEPJUHHUSA-N 1 0 265.361 0.500 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CCN(c2ncccc2Cl)CC1 ZINC000237452857 352266358 /nfs/dbraw/zinc/26/63/58/352266358.db2.gz XXVCVQDGSWJLMP-SECBINFHSA-N 1 0 268.748 0.731 50 0 CCAARO C[C@H]([NH3+])[C@H]1CCCCN1C(=O)c1ccc(C(N)=O)cn1 ZINC000237553832 352270448 /nfs/dbraw/zinc/27/04/48/352270448.db2.gz JWAUKMZCBOVLHA-JOYOIKCWSA-N 1 0 276.340 0.522 50 0 CCAARO CN(Cc1ccccc1N1CCOCC1)C(=O)C[NH3+] ZINC000237164040 352248181 /nfs/dbraw/zinc/24/81/81/352248181.db2.gz FBTKZLSXWRAFKM-UHFFFAOYSA-N 1 0 263.341 0.440 50 0 CCAARO Cn1cc([C@]2(C)CN(C(=O)[C@](C)([NH3+])C3CC3)CCO2)cn1 ZINC000237714558 352279654 /nfs/dbraw/zinc/27/96/54/352279654.db2.gz GQNNXBCRRZRAKS-LSDHHAIUSA-N 1 0 292.383 0.622 50 0 CCAARO O=C(C[NH2+]C[C@@H]1CCCO1)N1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000237891474 352288563 /nfs/dbraw/zinc/28/85/63/352288563.db2.gz SFYMLVXOGMIDBB-IHRRRGAJSA-N 1 0 298.383 0.161 50 0 CCAARO CNC(=O)C(C)(C)[N@H+](C)Cc1cccc(OCC(N)=O)c1 ZINC000244852622 352314575 /nfs/dbraw/zinc/31/45/75/352314575.db2.gz UVVRAMJCHUYGPU-UHFFFAOYSA-N 1 0 293.367 0.507 50 0 CCAARO COC(=O)[C@H](C)N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000246699155 352379593 /nfs/dbraw/zinc/37/95/93/352379593.db2.gz YATUCQZUNIZKSB-STQMWFEESA-N 1 0 270.373 0.592 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(Cc2cnn(C)c2)C[C@H]1C ZINC000247058174 352396130 /nfs/dbraw/zinc/39/61/30/352396130.db2.gz FSVUEIGVUHCWJE-NEPJUHHUSA-N 1 0 252.362 0.307 50 0 CCAARO O=S(=O)(C[C@H]1CCCCO1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000247502959 352418679 /nfs/dbraw/zinc/41/86/79/352418679.db2.gz OCBUOGQLULCQLH-QWHCGFSZSA-N 1 0 288.413 0.665 50 0 CCAARO C[C@H](CN1CCOCC1)[NH2+][C@@H]1CCCC[C@H]1C(N)=O ZINC000249281705 352484255 /nfs/dbraw/zinc/48/42/55/352484255.db2.gz NQZHFDOAFORZEZ-JHJVBQTASA-N 1 0 269.389 0.341 50 0 CCAARO C[C@@H]1OCC[C@@H]1[NH2+]C[C@H]1CC[C@H](C(=O)N(C)C)O1 ZINC000252486007 352516510 /nfs/dbraw/zinc/51/65/10/352516510.db2.gz CKOCENJACXPUIT-WHOHXGKFSA-N 1 0 256.346 0.389 50 0 CCAARO C[C@@H](NC(=O)N(C)CCC[NH+](C)C)c1nnnn1C1CC1 ZINC000252497143 352517483 /nfs/dbraw/zinc/51/74/83/352517483.db2.gz PZXLKWZVIBUKAX-SNVBAGLBSA-N 1 0 295.391 0.662 50 0 CCAARO CN(C)C(=O)[C@@H]1C[N@H+](Cc2ccccn2)C[C@H]1CO ZINC000257190970 352551234 /nfs/dbraw/zinc/55/12/34/352551234.db2.gz OLVVRAHPXIOXOF-WCQYABFASA-N 1 0 263.341 0.210 50 0 CCAARO CS(=O)(=O)[C@H]1CCC[C@@H]1[NH2+]CCCn1cccn1 ZINC000135726974 187851052 /nfs/dbraw/zinc/85/10/52/187851052.db2.gz QWKWVGCYPFPUQS-RYUDHWBXSA-N 1 0 271.386 0.829 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)N2CCO[C@H]([C@@H]3CCCO3)C2)C1 ZINC000299738588 354042670 /nfs/dbraw/zinc/04/26/70/354042670.db2.gz CMVRSGPUYMJGGH-RNJOBUHISA-N 1 0 268.357 0.520 50 0 CCAARO O=C(NC1CCCC1)c1cn([C@@H]2CCC[NH2+]C2)nn1 ZINC000299802914 354055764 /nfs/dbraw/zinc/05/57/64/354055764.db2.gz YEEUIRFIHSWNQG-LLVKDONJSA-N 1 0 263.345 0.875 50 0 CCAARO CC(C)(C)OC(=O)[C@H]1CC(=O)N(C2CC[NH2+]CC2)C1 ZINC000328579425 354232288 /nfs/dbraw/zinc/23/22/88/354232288.db2.gz HQFQKQYBDAOXDG-JTQLQIEISA-N 1 0 268.357 0.929 50 0 CCAARO CNC(=O)[C@H]1CC[N@H+](CC(=O)NC2CCCCCC2)C1 ZINC000331590523 354614785 /nfs/dbraw/zinc/61/47/85/354614785.db2.gz SNQIDAMWTQKLCH-LBPRGKRZSA-N 1 0 281.400 0.893 50 0 CCAARO CC[C@@](C)([NH2+][C@H]1CCCN(CC(F)(F)F)C1=O)C(N)=O ZINC000390835672 357744894 /nfs/dbraw/zinc/74/48/94/357744894.db2.gz USWUSCLNLGTJAN-GZMMTYOYSA-N 1 0 295.305 0.783 50 0 CCAARO NC(=O)[C@@H]1CCCN1C1CC[NH+]([C@@H]2CCCC[C@@H]2O)CC1 ZINC000222063441 283320686 /nfs/dbraw/zinc/32/06/86/283320686.db2.gz VZJIJBFVTICQGJ-ILXRZTDVSA-N 1 0 295.427 0.704 50 0 CCAARO Cc1n[nH]nc1C(=O)N(C)C[C@@H]1CC[N@H+](C)C1(C)C ZINC000584889770 359229432 /nfs/dbraw/zinc/22/94/32/359229432.db2.gz UETQIQYJJFLLJY-JTQLQIEISA-N 1 0 265.361 0.915 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CC(=O)N1CCN(CCCCO)CC1 ZINC000584889676 359229480 /nfs/dbraw/zinc/22/94/80/359229480.db2.gz WMCJMFYSLITRRP-OAHLLOKOSA-N 1 0 297.443 0.778 50 0 CCAARO [NH3+][C@H]1CCC[C@@H](C(=O)NCc2nc(C(F)(F)F)n[nH]2)C1 ZINC000584893388 359233320 /nfs/dbraw/zinc/23/33/20/359233320.db2.gz KNFSVLSESJOERF-RQJHMYQMSA-N 1 0 291.277 0.957 50 0 CCAARO O=S1(=O)CC[C@@H]([NH2+]C2CSCCSC2)C1 ZINC000584892996 359233592 /nfs/dbraw/zinc/23/35/92/359233592.db2.gz RLTWWFKXHOPNET-MRVPVSSYSA-N 1 0 267.441 0.612 50 0 CCAARO CCc1nc(CC[NH2+][C@@H](C)CS(C)(=O)=O)no1 ZINC000584896805 359237321 /nfs/dbraw/zinc/23/73/21/359237321.db2.gz OPGYPQKAGYJSFT-QMMMGPOBSA-N 1 0 261.347 0.197 50 0 CCAARO O=C(CCc1cn[nH]c1)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000584901645 359241576 /nfs/dbraw/zinc/24/15/76/359241576.db2.gz DOYXWYFIQCQPSV-KBPBESRZSA-N 1 0 292.383 0.400 50 0 CCAARO Cc1ocnc1C(=O)NC[C@@H]1COCC[N@@H+](C)C1 ZINC000584904182 359243781 /nfs/dbraw/zinc/24/37/81/359243781.db2.gz VPDFQZWYQXBELO-JTQLQIEISA-N 1 0 253.302 0.291 50 0 CCAARO [NH3+]C[C@@H]1CCCCN1C(=O)c1ccc2c(c1)OCC(=O)N2 ZINC000237854468 283458262 /nfs/dbraw/zinc/45/82/62/283458262.db2.gz VPFWXIRBSOMWFY-NSHDSACASA-N 1 0 289.335 0.971 50 0 CCAARO C[C@H]([NH2+][C@@H](C)[C@H](C)n1cccn1)C(=O)N1CCOCC1 ZINC000069533377 299344167 /nfs/dbraw/zinc/34/41/67/299344167.db2.gz PKMZZQDPOTUZIM-AVGNSLFASA-N 1 0 280.372 0.670 50 0 CCAARO CC(C)(C)[N@@H+]1CC[C@@H](CNC(=O)CN2CCOCC2)C1 ZINC000616998703 365511579 /nfs/dbraw/zinc/51/15/79/365511579.db2.gz UAWZTRZBCNVMGR-ZDUSSCGKSA-N 1 0 283.416 0.555 50 0 CCAARO C[C@@H]([NH2+]C1CN(S(=O)(=O)N(C)C)C1)C1CC(F)(F)C1 ZINC000628477069 369275658 /nfs/dbraw/zinc/27/56/58/369275658.db2.gz FURPJNGQLUIHKG-MRVPVSSYSA-N 1 0 297.371 0.500 50 0 CCAARO CN(C1(CO)CC1)S(=O)(=O)c1ccc(C[NH+](C)C)cc1 ZINC000331943845 204319539 /nfs/dbraw/zinc/31/95/39/204319539.db2.gz IUWHIEIOELCENJ-UHFFFAOYSA-N 1 0 298.408 0.894 50 0 CCAARO NC(=O)C[C@@H]1CCCCN1C(=O)CC1([NH3+])CCC1 ZINC000237890928 189892903 /nfs/dbraw/zinc/89/29/03/189892903.db2.gz QUDPFAFHWNFIBM-JTQLQIEISA-N 1 0 253.346 0.514 50 0 CCAARO Cc1ccnc(NC(=O)NC[C@@H]2C[NH2+]CCCO2)c1 ZINC000333186510 205100226 /nfs/dbraw/zinc/10/02/26/205100226.db2.gz TTWKVKXFJFBRCB-NSHDSACASA-N 1 0 264.329 0.890 50 0 CCAARO C[C@@H](COCC(F)(F)F)NC(=O)[C@@H]1CC[NH2+]C1 ZINC000239882236 189902418 /nfs/dbraw/zinc/90/24/18/189902418.db2.gz DAQJUKJHJRXUJL-JGVFFNPUSA-N 1 0 254.252 0.680 50 0 CCAARO COCC[NH2+]CCNC(=O)[C@]1(C)CC1(Cl)Cl ZINC000152297247 285081369 /nfs/dbraw/zinc/08/13/69/285081369.db2.gz NLBWOLVRSLKAKL-VIFPVBQESA-N 1 0 269.172 0.923 50 0 CCAARO C[NH2+]C[C@H]1CCN(C(=O)c2ccc3c(c2)[nH]c(=O)n3C)C1 ZINC000521394627 256854477 /nfs/dbraw/zinc/85/44/77/256854477.db2.gz QJWAHRMQEGAKLC-SNVBAGLBSA-N 1 0 288.351 0.960 50 0 CCAARO C[C@]1(O)N(CCO)C(=O)OC12CC(C)(C)[NH2+]C(C)(C)C2 ZINC000000036891 388752332 /nfs/dbraw/zinc/75/23/32/388752332.db2.gz QQPVOKKVHVTGHO-CYBMUJFWSA-N 1 0 286.372 0.819 50 0 CCAARO [NH3+]C1CCN(C(=O)[C@H]2COc3ccccc3O2)CC1 ZINC000019512676 388793332 /nfs/dbraw/zinc/79/33/32/388793332.db2.gz NTJRIKIDGGEIGE-CYBMUJFWSA-N 1 0 262.309 0.776 50 0 CCAARO C[C@@H]1CC[C@H]([NH+]2CCN(CCOCCO)CC2)C1 ZINC000023280150 388802915 /nfs/dbraw/zinc/80/29/15/388802915.db2.gz HXVIECWWFQJMOW-KGLIPLIRSA-N 1 0 256.390 0.802 50 0 CCAARO CC(C)[C@H]([NH2+]CC(=O)N1CCNC(=O)C1)c1ccccc1 ZINC000024241713 388807790 /nfs/dbraw/zinc/80/77/90/388807790.db2.gz HXMLCYRLOVOWMM-INIZCTEOSA-N 1 0 289.379 0.932 50 0 CCAARO OCCOCC[NH2+]Cc1ccc2c(c1)OCCO2 ZINC000010436390 388768468 /nfs/dbraw/zinc/76/84/68/388768468.db2.gz VTACXZDTARVHAE-UHFFFAOYSA-N 1 0 253.298 0.556 50 0 CCAARO COc1ccccc1[C@H]1C(C(N)=O)=C(C)N=C2N=CNN21 ZINC000013125237 388787470 /nfs/dbraw/zinc/78/74/70/388787470.db2.gz NFJZJTREEDFDPE-LBPRGKRZSA-N 1 0 285.307 0.714 50 0 CCAARO COC(=O)[C@H]1C[NH2+]CC[C@@H]1NC(=O)OC(C)(C)C ZINC000016697329 388790852 /nfs/dbraw/zinc/79/08/52/388790852.db2.gz JZMRLHYTQICGLN-IUCAKERBSA-N 1 0 258.318 0.662 50 0 CCAARO Cn1nnnc1-c1cccc(C(=O)N2CCN(C)CC2)c1 ZINC000040773300 388854285 /nfs/dbraw/zinc/85/42/85/388854285.db2.gz ZVKCWBXKUHAGNZ-UHFFFAOYSA-N 1 0 286.339 0.265 50 0 CCAARO COc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H]([NH3+])CO[C@H]23)c1 ZINC000049587756 388922032 /nfs/dbraw/zinc/92/20/32/388922032.db2.gz NFSOIXFIUMDEJW-UMSGYPCISA-N 1 0 294.307 0.737 50 0 biogenic,in-vitro CCAARO CC(C)Cn1cncc1CNC[C@]1(O)CC[NH2+]C1 ZINC000072454734 388965002 /nfs/dbraw/zinc/96/50/02/388965002.db2.gz HTSJEAXXEMRYQH-ZDUSSCGKSA-N 1 0 252.362 0.353 50 0 CCAARO Cc1nc2cc(C(=O)N[C@H]3[C@@H]4OCC[C@@H]4[C@@H]3[NH3+])ccc2[nH]1 ZINC000223761501 389144453 /nfs/dbraw/zinc/14/44/53/389144453.db2.gz NENHQMIUMRQMPQ-GJQVQUKXSA-N 1 0 286.335 0.716 50 0 CCAARO O=C(CN1CCC[C@@H]([NH+]2CCCC2)C1)NC[C@H]1CCCO1 ZINC000239637092 389201358 /nfs/dbraw/zinc/20/13/58/389201358.db2.gz BIUBMAKKWXACDL-HUUCEWRRSA-N 1 0 295.427 0.842 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(c2ncnc3c2CCC3)C[C@H]1C ZINC000239807530 389201442 /nfs/dbraw/zinc/20/14/42/389201442.db2.gz CSSKSQMQYDESAU-NEPJUHHUSA-N 1 0 276.384 0.857 50 0 CCAARO CC1CC[NH+](C[C@H](O)C[N@@H+]2CCC[C@H]2C(=O)[O-])CC1 ZINC000242273453 389202267 /nfs/dbraw/zinc/20/22/67/389202267.db2.gz YCVNSXLVDVZROU-STQMWFEESA-N 1 0 270.373 0.628 50 0 CCAARO CCC[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C[C@@H](O)CC)CC1 ZINC000229561191 389156336 /nfs/dbraw/zinc/15/63/36/389156336.db2.gz QAOYQWUJZCHAJB-LSDHHAIUSA-N 1 0 297.443 0.776 50 0 CCAARO C[N@@H+]1CCC[C@@H]1CN1CCN(C(=O)c2ccc[nH]2)CC1 ZINC000244734304 389204646 /nfs/dbraw/zinc/20/46/46/389204646.db2.gz NDBCSRXWAFWQGJ-CYBMUJFWSA-N 1 0 276.384 0.867 50 0 CCAARO Nc1ccnc(CN2CCC[C@@H]2CN2CCOCC2)n1 ZINC000135103985 389253290 /nfs/dbraw/zinc/25/32/90/389253290.db2.gz VJRKGXIIGUBWRQ-GFCCVEGCSA-N 1 0 277.372 0.355 50 0 CCAARO Cc1nc2ccc(N3CC[C@H]4CC[N@@H+](C)C[C@H]43)nn2n1 ZINC000253417025 389268113 /nfs/dbraw/zinc/26/81/13/389268113.db2.gz ALHQEHRXOPWDEF-VXGBXAGGSA-N 1 0 272.356 0.963 50 0 CCAARO CCO[C@@H]1C[C@H](O)C12CCN(C(=O)[C@H]1CCC[NH2+]C1)CC2 ZINC000246538842 389229385 /nfs/dbraw/zinc/22/93/85/389229385.db2.gz GJPVDTJKWPXDNM-MELADBBJSA-N 1 0 296.411 0.765 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2CCN(C)C(=O)C2)C[C@H](C)[NH2+]1 ZINC000247447017 389240167 /nfs/dbraw/zinc/24/01/67/389240167.db2.gz YMIINHOWGYUTAM-AXFHLTTASA-N 1 0 253.346 0.064 50 0 CCAARO O=C(Nc1ccc2c(c1F)CC[NH2+]C2)[C@H]1CCC(=O)N1 ZINC000261679070 389274799 /nfs/dbraw/zinc/27/47/99/389274799.db2.gz HHHOMIQIDUFGHB-LLVKDONJSA-N 1 0 277.299 0.689 50 0 CCAARO Cc1nc(C)c(CC(=O)N2C[C@H](C)[NH2+][C@@H](C)C2)c(=O)[nH]1 ZINC000153226424 389297268 /nfs/dbraw/zinc/29/72/68/389297268.db2.gz WOGXJSKFLHYKJX-IUCAKERBSA-N 1 0 278.356 0.138 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@@H](C)[NH2+]1 ZINC000153361704 389298618 /nfs/dbraw/zinc/29/86/18/389298618.db2.gz KIJXXLSOJGCDRJ-GHMZBOCLSA-N 1 0 291.351 0.373 50 0 CCAARO C[C@@H]1CN(C(=O)c2cccc(OCC(N)=O)c2)C[C@@H](C)[NH2+]1 ZINC000153497290 389302116 /nfs/dbraw/zinc/30/21/16/389302116.db2.gz MLHWCSZSJHICOR-GHMZBOCLSA-N 1 0 291.351 0.373 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)Cc1cncc(O)c1 ZINC000408518243 389372494 /nfs/dbraw/zinc/37/24/94/389372494.db2.gz XTHACRVCOAFVRP-UHFFFAOYSA-N 1 0 263.341 0.882 50 0 CCAARO Cc1cc(C(=O)N(C)[C@@H]2CC[NH2+]C2)c2cnn(C)c2n1 ZINC000179063801 389636043 /nfs/dbraw/zinc/63/60/43/389636043.db2.gz XPGDOWCHJXSYLZ-SNVBAGLBSA-N 1 0 273.340 0.711 50 0 CCAARO C[C@H](C(=O)N1CCN(c2nc[nH]n2)CC1)[NH+]1CCCCC1 ZINC000426407714 389665850 /nfs/dbraw/zinc/66/58/50/389665850.db2.gz WQBIFJDEXMKHPU-GFCCVEGCSA-N 1 0 292.387 0.328 50 0 CCAARO Cc1[nH]nc(C(=O)NC[C@H](O)C[NH+]2CCCC2)c1Cl ZINC000426423319 389666303 /nfs/dbraw/zinc/66/63/03/389666303.db2.gz GPGIYVFPVIBSPE-VIFPVBQESA-N 1 0 286.763 0.558 50 0 CCAARO O=C(Cn1ccnn1)N1CCC[N@@H+](C2CCCC2)CC1 ZINC000426548496 389672325 /nfs/dbraw/zinc/67/23/25/389672325.db2.gz KFTYUBDXHCXICL-UHFFFAOYSA-N 1 0 277.372 0.755 50 0 CCAARO CCc1nn(C)c(CC)c1S(=O)(=O)N[C@@H]1CC[NH2+]C1 ZINC000095467162 184994712 /nfs/dbraw/zinc/99/47/12/184994712.db2.gz XIURPRLQYRRKJE-SECBINFHSA-N 1 0 286.401 0.185 50 0 CCAARO C[NH+](C)C[C@]1(O)CCCN(Cc2nnnn2C(C)(C)C)C1 ZINC000585116225 390356817 /nfs/dbraw/zinc/35/68/17/390356817.db2.gz MEHDVAZJYMRHHD-CQSZACIVSA-N 1 0 296.419 0.317 50 0 CCAARO O=C(Cc1[nH]nc2ccccc21)N1CCC[NH2+]CC1 ZINC000238111356 131076857 /nfs/dbraw/zinc/07/68/57/131076857.db2.gz HQBTXOQQCJEIIA-UHFFFAOYSA-N 1 0 258.325 0.927 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N[C@H]2CC[NH2+]C[C@@H]2C)C1 ZINC000252135886 131133863 /nfs/dbraw/zinc/13/38/63/131133863.db2.gz LMCIOTHOTMDASU-WOPDTQHZSA-N 1 0 275.418 0.551 50 0 CCAARO CC(C)CC[N@@H+]1CCN2C(=O)CN(C)C(=O)[C@H]2C1 ZINC000014750705 397373914 /nfs/dbraw/zinc/37/39/14/397373914.db2.gz PMRRRRRJURSPEG-LLVKDONJSA-N 1 0 253.346 0.017 50 0 CCAARO CN(C)S(=O)(=O)c1ccc2[nH]cc(CC[NH3+])c2c1 ZINC000004828975 170024864 /nfs/dbraw/zinc/02/48/64/170024864.db2.gz PCYPVBLQYZTTLL-UHFFFAOYSA-N 1 0 267.354 0.919 50 0 CCAARO COCC[NH2+]Cc1ccc(OCC(N)=O)c(OC)c1 ZINC000006702748 170230345 /nfs/dbraw/zinc/23/03/45/170230345.db2.gz NRSQRKZHSPDRFF-UHFFFAOYSA-N 1 0 268.313 0.295 50 0 CCAARO [NH3+]Cc1ccc(S(=O)(=O)N2CCOCC2)s1 ZINC000009428858 170376571 /nfs/dbraw/zinc/37/65/71/170376571.db2.gz BSEDTVGOTNKFAG-UHFFFAOYSA-N 1 0 262.356 0.228 50 0 CCAARO [NH3+]C[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)CCO1 ZINC000011887491 170452880 /nfs/dbraw/zinc/45/28/80/170452880.db2.gz FNFXDFQKWKGEKK-JTQLQIEISA-N 1 0 274.317 0.174 50 0 CCAARO CC(C)N(C)S(=O)(=O)N[C@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000048275520 411656479 /nfs/dbraw/zinc/65/64/79/411656479.db2.gz KDYDEFQTULQMAP-NWDGAFQWSA-N 1 0 275.418 0.788 50 0 CCAARO C[C@@H]([NH3+])C(=O)N[C@H](Cn1cncn1)c1ccccc1 ZINC000170049093 411731861 /nfs/dbraw/zinc/73/18/61/411731861.db2.gz NHAOWTBIJVUOTL-ZYHUDNBSSA-N 1 0 259.313 0.483 50 0 CCAARO Cc1cc(F)ccc1CC(=O)N1C[C@H](O)[C@@H]([NH+](C)C)C1 ZINC000222956502 411739185 /nfs/dbraw/zinc/73/91/85/411739185.db2.gz VRKPYUQJEZWOTA-KBPBESRZSA-N 1 0 280.343 0.810 50 0 CCAARO Nc1ncc(C(=O)NCCC[N@@H+]2CCC[C@H](CO)C2)s1 ZINC000584888004 411834950 /nfs/dbraw/zinc/83/49/50/411834950.db2.gz WWEQOJGNVNUKKU-JTQLQIEISA-N 1 0 298.412 0.550 50 0 CCAARO CC(C)(C)OC(=O)N1CCN(C(=O)CC[NH3+])CC1 ZINC000019976435 170957030 /nfs/dbraw/zinc/95/70/30/170957030.db2.gz IAVGDVAEJBSATD-UHFFFAOYSA-N 1 0 257.334 0.415 50 0 CCAARO [NH3+]C[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000020182669 171046007 /nfs/dbraw/zinc/04/60/07/171046007.db2.gz XEQSPPBABPVBBR-VIFPVBQESA-N 1 0 284.337 0.527 50 0 CCAARO Cc1noc2ncnc(NCCC[NH+]3CCN(C)CC3)c12 ZINC000020575144 171255878 /nfs/dbraw/zinc/25/58/78/171255878.db2.gz UNMKIXIWUIFECJ-UHFFFAOYSA-N 1 0 290.371 0.976 50 0 CCAARO CN(C[C@H]1CCCC[N@@H+]1C)C(=O)c1ccc[n+]([O-])c1 ZINC000020997532 171284391 /nfs/dbraw/zinc/28/43/91/171284391.db2.gz HLLRMMQIGFBCIN-CYBMUJFWSA-N 1 0 263.341 0.876 50 0 CCAARO C[C@@H]1CCC[C@@H]1OC[C@H](O)C[NH+]1CCN(CCO)CC1 ZINC000022823105 171399995 /nfs/dbraw/zinc/39/99/95/171399995.db2.gz CYSUXZOTEMFZIJ-KFWWJZLASA-N 1 0 286.416 0.162 50 0 CCAARO CC(C)(C)OC(=O)N1CC[C@H](N2CC(C[NH3+])C2)C1 ZINC000035572043 172267951 /nfs/dbraw/zinc/26/79/51/172267951.db2.gz TXYPKNNBJAQGLR-NSHDSACASA-N 1 0 255.362 0.886 50 0 CCAARO COc1ccc(C(=O)N[C@@H]2CC[NH2+]C2)c(OC)c1 ZINC000036286719 172582250 /nfs/dbraw/zinc/58/22/50/172582250.db2.gz NNLUZAHNJQEBDF-SECBINFHSA-N 1 0 250.298 0.796 50 0 CCAARO CN(Cc1ccc(F)c(F)c1)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037805981 173747460 /nfs/dbraw/zinc/74/74/60/173747460.db2.gz AFEZPYLVJKXUQJ-CABZTGNLSA-N 1 0 270.279 0.646 50 0 CCAARO Cc1ccc[n+](C2=NC(=O)S/C2=C/NNC(N)=S)c1 ZINC000038191786 174135869 /nfs/dbraw/zinc/13/58/69/174135869.db2.gz JRJVXPJYFQMRTJ-UHFFFAOYSA-O 1 0 294.385 0.575 50 0 CCAARO Cn1cc([C@@H]2CCC[N@@H+]2CCC(=O)N2CCOCC2)cn1 ZINC000071797201 176264937 /nfs/dbraw/zinc/26/49/37/176264937.db2.gz GGXSPSSODSCLNZ-AWEZNQCLSA-N 1 0 292.383 0.806 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(C[C@@H](O)COCc2ccco2)CC1 ZINC000071847294 176275817 /nfs/dbraw/zinc/27/58/17/176275817.db2.gz HKJSFHJOHDDRBS-ZIAGYGMSSA-N 1 0 298.383 0.156 50 0 CCAARO COc1ccnc(N(C)CC2CC[NH+](CCO)CC2)n1 ZINC000071859541 176279572 /nfs/dbraw/zinc/27/95/72/176279572.db2.gz GXBMZTSNMBMKOL-UHFFFAOYSA-N 1 0 280.372 0.626 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)Nc2cccnc2)C[C@H]1C ZINC000071864632 176281065 /nfs/dbraw/zinc/28/10/65/176281065.db2.gz HUORSKQOEYUPBQ-CHWSQXEVSA-N 1 0 292.383 0.407 50 0 CCAARO Cc1nc[nH]c1C(=O)N1CCC[C@@](O)(C[NH+](C)C)C1 ZINC000072168882 176332476 /nfs/dbraw/zinc/33/24/76/176332476.db2.gz KVENEKDWUUYPCH-CYBMUJFWSA-N 1 0 266.345 0.247 50 0 CCAARO Cn1nc2c(cc1=O)C[N@@H+](CCc1ccccn1)CC2 ZINC000072302366 176365574 /nfs/dbraw/zinc/36/55/74/176365574.db2.gz JSJBOFRVICWTNN-UHFFFAOYSA-N 1 0 270.336 0.776 50 0 CCAARO CNC(=O)C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)[NH2+]1 ZINC000077010511 177146490 /nfs/dbraw/zinc/14/64/90/177146490.db2.gz HFYCXAPMSXKRCY-ZJUUUORDSA-N 1 0 271.361 0.768 50 0 CCAARO Cc1nc2cc(CNC[C@@]3(O)CC[NH2+]C3)ccc2n1C ZINC000077419118 177265197 /nfs/dbraw/zinc/26/51/97/177265197.db2.gz QTGCSBQCDPZNBK-OAHLLOKOSA-N 1 0 274.368 0.696 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cc(C(C)=O)cn1C ZINC000077521223 177277400 /nfs/dbraw/zinc/27/74/00/177277400.db2.gz JNBVBWLAXKUUSL-OCCSQVGLSA-N 1 0 292.383 0.265 50 0 CCAARO CCN1CN(C(=O)N[C@@H](C)C(C)(C)C[NH+](C)C)CC1=O ZINC000195580055 269745394 /nfs/dbraw/zinc/74/53/94/269745394.db2.gz HGEXUWBCNKDWIL-NSHDSACASA-N 1 0 284.404 0.794 50 0 CCAARO C1CC1c1noc([C@H]2CN(C3C[NH2+]C3)CCO2)n1 ZINC000685944697 545870844 /nfs/dbraw/zinc/87/08/44/545870844.db2.gz QONBRCXPXNJFMT-SNVBAGLBSA-N 1 0 250.302 0.292 50 0 CCAARO O=C(NCc1ccccc1CO)[C@]12C[NH2+]C[C@H]1COCC2 ZINC000685943332 545870870 /nfs/dbraw/zinc/87/08/70/545870870.db2.gz ZBXYZCYLSVLUKC-GOEBONIOSA-N 1 0 290.363 0.421 50 0 CCAARO C[C@H](C(=O)NC(=O)NC1CCCC1)[N@@H+]1CCC[C@H](O)C1 ZINC000052635885 544439731 /nfs/dbraw/zinc/43/97/31/544439731.db2.gz MTTACAOBNOBNHV-PWSUYJOCSA-N 1 0 283.372 0.600 50 0 CCAARO C[C@@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)c1ccccc1 ZINC000084714582 544492170 /nfs/dbraw/zinc/49/21/70/544492170.db2.gz ZFXDABMAYFZMKJ-PWSUYJOCSA-N 1 0 254.355 0.915 50 0 CCAARO CCC(=O)N1CC[C@H]([NH2+][C@@H](CC)C(N)=O)[C@@H](CC)C1 ZINC000084736209 544493552 /nfs/dbraw/zinc/49/35/52/544493552.db2.gz XUZCYZWUDGZCRO-SRVKXCTJSA-N 1 0 269.389 0.877 50 0 CCAARO O=C(NC1CC[NH+](C2CCOCC2)CC1)c1cnccn1 ZINC000222339752 544820103 /nfs/dbraw/zinc/82/01/03/544820103.db2.gz GHAMNBAMANHHDT-UHFFFAOYSA-N 1 0 290.367 0.850 50 0 CCAARO C[NH2+]C[C@@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O ZINC000150744409 273962878 /nfs/dbraw/zinc/96/28/78/273962878.db2.gz FOPWLHJTGAEFIU-ZWNOBZJWSA-N 1 0 275.352 0.281 50 0 CCAARO Cn1nc(C(F)(F)F)cc1C(=O)N[C@@H]1CC[NH2+]C1 ZINC000097732380 274901090 /nfs/dbraw/zinc/90/10/90/274901090.db2.gz XIFDDRYDRPQSHD-ZCFIWIBFSA-N 1 0 262.235 0.531 50 0 CCAARO CN(N)c1nc(N2CCCC2)nc(N2CCCC2)[nH+]1 ZINC000000040832 277001229 /nfs/dbraw/zinc/00/12/29/277001229.db2.gz NAQUCIWMEKCLAU-UHFFFAOYSA-N 1 0 263.349 0.382 50 0 CCAARO CC(C)N(C)S(=O)(=O)N1CCC[C@H](C)[C@@H]1C[NH3+] ZINC000246636920 277559027 /nfs/dbraw/zinc/55/90/27/277559027.db2.gz WOYCJFOERQVECA-QWRGUYRKSA-N 1 0 263.407 0.631 50 0 CCAARO Cc1cc(N2CC[C@H]3[C@H](C2)OCc2cnnn23)nc(N)[nH+]1 ZINC000299789416 278716516 /nfs/dbraw/zinc/71/65/16/278716516.db2.gz ZTZVZHLFEUJUFI-QWRGUYRKSA-N 1 0 287.327 0.309 50 0 CCAARO Cc1ncc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+](C)C)cn1 ZINC000219846021 279151287 /nfs/dbraw/zinc/15/12/87/279151287.db2.gz XIRMDIUDWRJUHK-YVECIDJPSA-N 1 0 276.340 0.232 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)N[C@H](C[NH3+])CC(C)C ZINC000111372924 302749762 /nfs/dbraw/zinc/74/97/62/302749762.db2.gz RYVUAZUXEOECIC-NSHDSACASA-N 1 0 288.417 0.689 50 0 CCAARO COCc1noc(-c2cncnc2N2CC[C@H]([NH3+])C2)n1 ZINC000263618530 328155904 /nfs/dbraw/zinc/15/59/04/328155904.db2.gz UFKJMORSLUFIIS-QMMMGPOBSA-N 1 0 276.300 0.210 50 0 CCAARO COc1cccc2c1NC(=O)CN(CC[NH+](C)C)C2=O ZINC000534578159 328310605 /nfs/dbraw/zinc/31/06/05/328310605.db2.gz ATZOZVFPYAWXHJ-UHFFFAOYSA-N 1 0 277.324 0.651 50 0 CCAARO CC(=O)NCCCC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCCC1 ZINC000534590672 328317908 /nfs/dbraw/zinc/31/79/08/328317908.db2.gz LAJWTUKYYDWKPU-KBPBESRZSA-N 1 0 297.399 0.272 50 0 CCAARO Cc1ccn2c(nnc2C(=O)N2C[C@H]3CC[C@@H](C2)[C@@H]3[NH3+])n1 ZINC000534592170 328318711 /nfs/dbraw/zinc/31/87/11/328318711.db2.gz GUNYJACPHHIYFW-JGPRNRPPSA-N 1 0 286.339 0.242 50 0 CCAARO CCCn1nccc1S(=O)(=O)N1C[C@@H]2CC[C@H]1C[NH2+]C2 ZINC000534629390 328328226 /nfs/dbraw/zinc/32/82/26/328328226.db2.gz AAANUZMCJQUYNX-NEPJUHHUSA-N 1 0 298.412 0.666 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)CCN2CCCCCC2=O)C1 ZINC000534632983 328332318 /nfs/dbraw/zinc/33/23/18/328332318.db2.gz KPSIQPPOIMPKSK-LLVKDONJSA-N 1 0 253.346 0.339 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)CCN2CCCCCC2=O)C1 ZINC000534632986 328332377 /nfs/dbraw/zinc/33/23/77/328332377.db2.gz KPSIQPPOIMPKSK-NSHDSACASA-N 1 0 253.346 0.339 50 0 CCAARO O=S(=O)(N[C@@H]1CC[NH2+]C[C@H]1O)c1ccccc1Cl ZINC000534652448 328337821 /nfs/dbraw/zinc/33/78/21/328337821.db2.gz KSTLOTNWZIIUOS-NXEZZACHSA-N 1 0 290.772 0.341 50 0 CCAARO Cc1cc(Sc2nnc(C[NH3+])n2C)nc(N(C)C)n1 ZINC000534652379 328337885 /nfs/dbraw/zinc/33/78/85/328337885.db2.gz ITANMBSCMUJURK-UHFFFAOYSA-N 1 0 279.373 0.589 50 0 CCAARO Cc1cc(C)n(CCCC(=O)NC[C@H]2C[NH2+]CCO2)n1 ZINC000534648011 328343457 /nfs/dbraw/zinc/34/34/57/328343457.db2.gz XDVJAWAFXFDJCG-CYBMUJFWSA-N 1 0 280.372 0.385 50 0 CCAARO [NH3+][C@@H]1[C@@H]2CC[C@H]1CN(C(=O)C[C@@H]1CCCOC1)C2 ZINC000534656804 328340619 /nfs/dbraw/zinc/34/06/19/328340619.db2.gz QMGKMVUXZNGUCI-FMSGJZPZSA-N 1 0 252.358 0.999 50 0 CCAARO CN1CC[NH+](C2(CNC(=O)C3(C)COC3)CCCC2)CC1 ZINC000534675273 328349057 /nfs/dbraw/zinc/34/90/57/328349057.db2.gz FHFMZBMGCPTLCI-UHFFFAOYSA-N 1 0 295.427 0.699 50 0 CCAARO O[C@H](C[NH2+][C@@H]1CCc2ncnn2C1)COCc1ccco1 ZINC000072253930 329523989 /nfs/dbraw/zinc/52/39/89/329523989.db2.gz VVSWKOSEYWSNSH-VXGBXAGGSA-N 1 0 292.339 0.353 50 0 CCAARO COc1ccc(CN2C(=O)N[C@]3(CCC[NH2+]C3)C2=O)cc1 ZINC000168107532 333180624 /nfs/dbraw/zinc/18/06/24/333180624.db2.gz HLQXHLBNEWLJAI-HNNXBMFYSA-N 1 0 289.335 0.869 50 0 CCAARO COc1ccccc1OCCN(C)C(=O)[C@H]1C[NH2+]CCO1 ZINC000187421483 534198541 /nfs/dbraw/zinc/19/85/41/534198541.db2.gz SMDMXORNUIBRQE-CQSZACIVSA-N 1 0 294.351 0.521 50 0 CCAARO COCC[N@@H+]1CCCN(C(=O)Cc2cccc(N)c2)CC1 ZINC000052923262 523818351 /nfs/dbraw/zinc/81/83/51/523818351.db2.gz FVHBBPLVQRMXAZ-UHFFFAOYSA-N 1 0 291.395 0.992 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)NCC[C@H]1CC[NH2+]C1 ZINC000110797538 534819407 /nfs/dbraw/zinc/81/94/07/534819407.db2.gz DUMLCSFJPSBVLL-LLVKDONJSA-N 1 0 286.401 0.315 50 0 CCAARO C[C@@H](CCn1cccn1)[NH2+]CCc1noc(CO)n1 ZINC000670459538 545236627 /nfs/dbraw/zinc/23/66/27/545236627.db2.gz DNTRHUHPWPRNHE-JTQLQIEISA-N 1 0 265.317 0.369 50 0 CCAARO Cc1n[nH]nc1C(=O)N1CCC(O)(C[NH+]2CCCC2)CC1 ZINC000670473731 545237617 /nfs/dbraw/zinc/23/76/17/545237617.db2.gz OPQQGWJGXCFXMC-UHFFFAOYSA-N 1 0 293.371 0.176 50 0 CCAARO CC(C)c1nnc2n1CCN(C(=O)[C@H]1CCC[NH2+]1)C2 ZINC000261671997 535016286 /nfs/dbraw/zinc/01/62/86/535016286.db2.gz JEOBRUAMOVFPHB-SNVBAGLBSA-N 1 0 263.345 0.496 50 0 CCAARO CCCCNC(=O)[C@@H](C)[N@@H+]1CC[C@@](O)(Cn2ccnn2)C1 ZINC000585081587 581889016 /nfs/dbraw/zinc/88/90/16/581889016.db2.gz SWEIXEUKSCLNTN-OCCSQVGLSA-N 1 0 295.387 0.020 50 0 CCAARO COc1ccccc1CCNC(=O)[C@]12C[NH2+]C[C@H]1CCO2 ZINC000888096735 617314511 /nfs/dbraw/zinc/31/45/11/617314511.db2.gz OKFWTSPYRQQLJG-CJNGLKHVSA-N 1 0 290.363 0.732 50 0 CCAARO CC(C)(C)OC(=O)N1CC[C@@](O)([C@@H]([NH3+])c2cncnc2)C1 ZINC000958528929 613978780 /nfs/dbraw/zinc/97/87/80/613978780.db2.gz YTHZBEMGBJJWCP-FZMZJTMJSA-N 1 0 294.355 0.848 50 0 CCAARO CC(C)(CN1CCOCC1)C[N@@H+]1C[C@@H](O)[C@H](F)C1 ZINC000952969284 614090676 /nfs/dbraw/zinc/09/06/76/614090676.db2.gz MWYVRUDHTCQCBZ-VXGBXAGGSA-N 1 0 260.353 0.359 50 0 CCAARO CCn1ncnc1CNCC[N@@H+]1CCCC[C@@H]1CO ZINC000952972480 615736554 /nfs/dbraw/zinc/73/65/54/615736554.db2.gz UXPRFQBKJIHWME-GFCCVEGCSA-N 1 0 267.377 0.234 50 0 CCAARO CCn1cc(C[NH2+]CCN2CCCC[C@H]2CO)cn1 ZINC000952967262 615996823 /nfs/dbraw/zinc/99/68/23/615996823.db2.gz LEJCVLOROJBJSG-AWEZNQCLSA-N 1 0 266.389 0.839 50 0 CCAARO OCC[C@@H]1CN(CCc2cn[nH]c2)CC[N@@H+]1CC1CC1 ZINC000299795268 625663572 /nfs/dbraw/zinc/66/35/72/625663572.db2.gz LTOMFKGJGYFARQ-OAHLLOKOSA-N 1 0 278.400 0.731 50 0 CCAARO Cc1ccccc1[C@H]1CN(C(=O)[C@@H]([NH3+])CO)CCO1 ZINC000888095800 631288508 /nfs/dbraw/zinc/28/85/08/631288508.db2.gz GWWSTPSMJRBBPW-QWHCGFSZSA-N 1 0 264.325 0.215 50 0 CCAARO [NH3+]C[C@@H]1CC(C(=O)NCC[C@H]2CCCCO2)=NO1 ZINC000852885176 644042157 /nfs/dbraw/zinc/04/21/57/644042157.db2.gz SHOPHYZIGDSYKN-ZJUUUORDSA-N 1 0 255.318 0.165 50 0 CCAARO [NH3+][C@@H]1CCCCCN(C[C@H](O)Cn2cccn2)C1 ZINC000864097251 645173243 /nfs/dbraw/zinc/17/32/43/645173243.db2.gz QZNZPXZKJVYUSV-OLZOCXBDSA-N 1 0 252.362 0.447 50 0 CCAARO O=C(Nc1ccccc1CN1CCOCC1)[C@@H]1C=CC[NH2+]1 ZINC000952989692 649614465 /nfs/dbraw/zinc/61/44/65/649614465.db2.gz SXEOWIINDMDKMC-HNNXBMFYSA-N 1 0 287.363 0.985 50 0 CCAARO Cc1ccoc1C(=O)NCC1CC[NH+](C[C@H](O)CO)CC1 ZINC000952987405 649614966 /nfs/dbraw/zinc/61/49/66/649614966.db2.gz KNWRXFCOLUBAGZ-ZDUSSCGKSA-N 1 0 296.367 0.383 50 0 CCAARO O=S(=O)(CC1CCCC1)NC[C@@]1(O)CCC[NH2+]C1 ZINC000426399401 812771550 /nfs/dbraw/zinc/77/15/50/812771550.db2.gz KZUKRXDPYWWQSH-GFCCVEGCSA-N 1 0 276.402 0.211 50 0 CCAARO CCn1cnnc1CSc1nnc(CC[NH3+])n1C ZINC000426677814 813976999 /nfs/dbraw/zinc/97/69/99/813976999.db2.gz CHIYPCRPXBXNHC-UHFFFAOYSA-N 1 0 267.362 0.220 50 0 CCAARO CC(C)N(C)C[C@@H](C)[NH2+]CCC1N=NC(=O)N1C ZINC000821197320 821457042 /nfs/dbraw/zinc/45/70/42/821457042.db2.gz RFWANBAHKASLLC-SNVBAGLBSA-N 1 0 255.366 0.382 50 0 CCAARO CCCn1cnnc1C[NH2+][C@@H](C)CN1CCOCC1 ZINC000823031264 821504331 /nfs/dbraw/zinc/50/43/31/821504331.db2.gz CBJRLDQSJIKODL-LBPRGKRZSA-N 1 0 267.377 0.498 50 0 CCAARO CN(CC(=O)NCc1cncn1C1CC1)C1CC[NH2+]CC1 ZINC000823666873 821530247 /nfs/dbraw/zinc/53/02/47/821530247.db2.gz PIJCAZKZWWOQRB-UHFFFAOYSA-N 1 0 291.399 0.518 50 0 CCAARO CS(=O)(=O)N1CCCO[C@H](C[NH+]2CCCCC2)C1 ZINC000824864468 821639516 /nfs/dbraw/zinc/63/95/16/821639516.db2.gz PCYKZEDRILJZOI-GFCCVEGCSA-N 1 0 276.402 0.523 50 0 CCAARO Cc1nnc([C@@H]2CCC[N@H+](CCn3cnnc3)C2)[nH]1 ZINC000825262133 821651285 /nfs/dbraw/zinc/65/12/85/821651285.db2.gz LEGAAJMYWGMVSB-LLVKDONJSA-N 1 0 261.333 0.584 50 0 CCAARO O=C(NCCOc1ccccc1F)[C@H]1C=CC[NH2+]1 ZINC000827690918 821688567 /nfs/dbraw/zinc/68/85/67/821688567.db2.gz ISFKIALXFGPXRA-LLVKDONJSA-N 1 0 250.273 0.849 50 0 CCAARO C[N@H+](CCN1CCOCC1)CC1(CO)CCCC1 ZINC000828686765 821804199 /nfs/dbraw/zinc/80/41/99/821804199.db2.gz SOEODHSUULJPRJ-UHFFFAOYSA-N 1 0 256.390 0.803 50 0 CCAARO O=C(Cc1ccncc1)NCC[N@H+]1CCC[C@H](CO)C1 ZINC000828711116 821812502 /nfs/dbraw/zinc/81/25/02/821812502.db2.gz GEOMEHMHGUBCDQ-AWEZNQCLSA-N 1 0 277.368 0.445 50 0 CCAARO CN1CCCCC[C@@H]1c1nc(CC(N)=O)nn1CCCO ZINC000828754134 821828651 /nfs/dbraw/zinc/82/86/51/821828651.db2.gz CBAQSPQTOITVOR-LLVKDONJSA-N 1 0 295.387 0.235 50 0 CCAARO C/C=C/CC(=O)N1CCC([NH+]2CCN(CCO)CC2)CC1 ZINC000828760423 821833456 /nfs/dbraw/zinc/83/34/56/821833456.db2.gz KHPJOEWVAWUUNB-NSCUHMNNSA-N 1 0 295.427 0.554 50 0 CCAARO Cn1c(CO)nnc1C1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000828839039 821837914 /nfs/dbraw/zinc/83/79/14/821837914.db2.gz ASVGGFBSPHUTTI-LLVKDONJSA-N 1 0 266.345 0.276 50 0 CCAARO Cc1nc(CN2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)n(C)c1C ZINC000828896776 821846831 /nfs/dbraw/zinc/84/68/31/821846831.db2.gz NYVXTCYOERJOBW-KBPBESRZSA-N 1 0 278.400 0.678 50 0 CCAARO COCCC(=O)N1CCN(CC2=CCC[N@H+](C)C2)CC1 ZINC000065433164 822285577 /nfs/dbraw/zinc/28/55/77/822285577.db2.gz RMFXXNPPRKZPOR-UHFFFAOYSA-N 1 0 281.400 0.429 50 0 CCAARO NC(=O)[C@@H]1C[N@H+](C[C@H]2CC3CCC2CC3)CCO1 ZINC000585116973 839606026 /nfs/dbraw/zinc/60/60/26/839606026.db2.gz NYQDIUHJMNGTGI-TUUUFIMRSA-N 1 0 252.358 0.999 50 0 CCAARO O=c1ccncn1CC1CC[NH+]([C@H]2CC[C@H]2O)CC1 ZINC000585636867 840934891 /nfs/dbraw/zinc/93/48/91/840934891.db2.gz OEZMFHZWRQYYOP-QWHCGFSZSA-N 1 0 263.341 0.479 50 0 CCAARO CN1CCNC(=O)C12CC[NH+](Cc1cccc(C#N)c1)CC2 ZINC000067741343 853866227 /nfs/dbraw/zinc/86/62/27/853866227.db2.gz PICVVHISNJDOES-UHFFFAOYSA-N 1 0 298.390 0.954 50 0 CCAARO COc1cc(N2CC[C@@]3(C2)CCC[NH2+]C3)nc(N)n1 ZINC000067739493 853866508 /nfs/dbraw/zinc/86/65/08/853866508.db2.gz DBXDFGZNJCDDRK-ZDUSSCGKSA-N 1 0 263.345 0.647 50 0 CCAARO O=C([C@H]1Cc2ccccc2C[NH2+]1)N1CCC(O)(CO)CC1 ZINC000067805516 853867117 /nfs/dbraw/zinc/86/71/17/853867117.db2.gz AUAASYKZPQDCOX-CQSZACIVSA-N 1 0 290.363 0.047 50 0 CCAARO Cc1nccn1CCCSc1nnc(C[NH3+])n1C ZINC000699668002 855629014 /nfs/dbraw/zinc/62/90/14/855629014.db2.gz RAAJJYAIWRFQCN-UHFFFAOYSA-N 1 0 266.374 0.961 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)c2ccccc2N2CCCC2)C[C@H]1O ZINC000082106549 177920693 /nfs/dbraw/zinc/92/06/93/177920693.db2.gz BZJFMQPODXFTMW-UKRRQHHQSA-N 1 0 289.379 0.821 50 0 CCAARO Cn1cc(CCNc2cc(C3CC([NH3+])C3)nc(N)n2)cn1 ZINC000219823606 230396974 /nfs/dbraw/zinc/39/69/74/230396974.db2.gz LMQHPUQCNBVRKD-UHFFFAOYSA-N 1 0 287.371 0.652 50 0 CCAARO CN(C)C(=O)CSc1nnc([C@H]2CCC[NH2+]C2)n1C ZINC000426519183 230422170 /nfs/dbraw/zinc/42/21/70/230422170.db2.gz DZHQJIBVUJAOQO-VIFPVBQESA-N 1 0 283.401 0.462 50 0 CCAARO CC(C)C[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 ZINC000095960002 185043217 /nfs/dbraw/zinc/04/32/17/185043217.db2.gz NTLNLMIHVPZLAZ-NEPJUHHUSA-N 1 0 260.403 0.493 50 0 CCAARO CNC(=O)[C@@H]1C[N@H+](Cc2cccc(OC)c2)C[C@H]1CO ZINC000253413063 352533592 /nfs/dbraw/zinc/53/35/92/352533592.db2.gz SXQWZIRLRCVVHN-GXTWGEPZSA-N 1 0 278.352 0.482 50 0 CCAARO CN(CCS(C)(=O)=O)C(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000094301305 349566015 /nfs/dbraw/zinc/56/60/15/349566015.db2.gz GSCCBDGHIIKHBD-LBPRGKRZSA-N 1 0 284.381 0.059 50 0 CCAARO CN(C)c1nc(N[C@H]2COC[C@@H]2[NH+]2CCCC2)ncc1F ZINC000095366458 349603318 /nfs/dbraw/zinc/60/33/18/349603318.db2.gz XPGWIURIAVYANM-RYUDHWBXSA-N 1 0 295.362 0.957 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CC[C@@H](N(C)Cc2ncc(C)o2)C1 ZINC000095402659 349608217 /nfs/dbraw/zinc/60/82/17/349608217.db2.gz WIWRIQWQDCHJAS-OLZOCXBDSA-N 1 0 283.372 0.496 50 0 CCAARO COCC[N@@H+]1CCC[C@H](NC(=O)NCCn2cccc2)C1 ZINC000095409481 349609063 /nfs/dbraw/zinc/60/90/63/349609063.db2.gz YSZRZFRQMCAHPS-AWEZNQCLSA-N 1 0 294.399 0.898 50 0 CCAARO O[C@]12CC[NH2+]C[C@H]1CN(c1nnc(C3CCC3)o1)CC2 ZINC000095379951 349605202 /nfs/dbraw/zinc/60/52/02/349605202.db2.gz PTMLYCDVYJPARZ-FZMZJTMJSA-N 1 0 278.356 0.888 50 0 CCAARO CC[N@@H+]1CCC[C@](C)(C(=O)NCc2cc(=O)[nH]c(C)n2)C1 ZINC000095381170 349605417 /nfs/dbraw/zinc/60/54/17/349605417.db2.gz KMNIRWAMZUKJDT-HNNXBMFYSA-N 1 0 292.383 0.817 50 0 CCAARO C[C@@H](CO)[NH+]1CCN(c2cc(NCC3CC3)ncn2)CC1 ZINC000095442169 349611989 /nfs/dbraw/zinc/61/19/89/349611989.db2.gz KYMQOFBJUJOWNL-LBPRGKRZSA-N 1 0 291.399 0.801 50 0 CCAARO CNC(=O)COc1cccc(C[NH2+]Cc2cnn(C)c2)c1 ZINC000097159101 349629798 /nfs/dbraw/zinc/62/97/98/349629798.db2.gz KOWAAOCJTFUIKR-UHFFFAOYSA-N 1 0 288.351 0.835 50 0 CCAARO CO[C@H](CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)c1ccccc1 ZINC000269211324 536630015 /nfs/dbraw/zinc/63/00/15/536630015.db2.gz QCJDNRDITOULMI-FRRDWIJNSA-N 1 0 264.325 0.213 50 0 CCAARO [NH3+][C@H]1c2ccccc2C[C@@H]1NC(=O)CN1CCCCC1=O ZINC000097413413 349640704 /nfs/dbraw/zinc/64/07/04/349640704.db2.gz UNWLACHXXKJQGV-BBRMVZONSA-N 1 0 287.363 0.740 50 0 CCAARO NC(=O)COc1cccc(CN2C[C@@H]3CC[NH2+][C@@H]3C2)c1 ZINC000097776226 349648044 /nfs/dbraw/zinc/64/80/44/349648044.db2.gz HJECQUAQWVPCCL-GXTWGEPZSA-N 1 0 275.352 0.344 50 0 CCAARO C[C@@]1(O)CC[N@H+](CCC(=O)NCc2ccco2)C[C@@H]1O ZINC000097475616 349642536 /nfs/dbraw/zinc/64/25/36/349642536.db2.gz OWCYDGDCJGTLQM-GXTWGEPZSA-N 1 0 282.340 0.104 50 0 CCAARO C[NH2+]CCCNC(=O)c1cnc(-c2ccncc2)nc1 ZINC000097578980 349644185 /nfs/dbraw/zinc/64/41/85/349644185.db2.gz PKXGJTOJPMNREZ-UHFFFAOYSA-N 1 0 271.324 0.878 50 0 CCAARO CN1CCO[C@@H](C[NH2+]C[C@@H](O)COc2ccc(F)cc2)C1 ZINC000106844202 349733692 /nfs/dbraw/zinc/73/36/92/349733692.db2.gz UZEUBKOZWDBLBJ-HIFRSBDPSA-N 1 0 298.358 0.486 50 0 CCAARO c1c[nH]c(C[NH2+][C@H]2CCCN(c3cccnn3)C2)n1 ZINC000108879803 349752020 /nfs/dbraw/zinc/75/20/20/349752020.db2.gz SFUUMEMUJNGNRW-NSHDSACASA-N 1 0 258.329 0.958 50 0 CCAARO Cn1cc(CCC(=O)N2[C@@H]3CC[C@H]2C[NH2+]CC3)cn1 ZINC000097527252 185622971 /nfs/dbraw/zinc/62/29/71/185622971.db2.gz WBVDINWUUZGKJA-OLZOCXBDSA-N 1 0 262.357 0.706 50 0 CCAARO CCC(C)(C)C(=O)N1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000261581247 137010113 /nfs/dbraw/zinc/01/01/13/137010113.db2.gz QLYVFQRMHSUJJU-GFCCVEGCSA-N 1 0 253.390 0.929 50 0 CCAARO O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)[C@@H]1CCc2ccccc21 ZINC000262360436 137040120 /nfs/dbraw/zinc/04/01/20/137040120.db2.gz VCHHNJLTARDVEC-YUTCNCBUSA-N 1 0 260.337 0.413 50 0 CCAARO CC[NH+]1CCN(CC(=O)N[C@H]2C=CCCC2)CC1 ZINC000343775027 137156693 /nfs/dbraw/zinc/15/66/93/137156693.db2.gz TYYAPYNTHOIPJD-ZDUSSCGKSA-N 1 0 251.374 0.849 50 0 CCAARO CC[C@@H](O)C[NH+]1CCN(c2ccnc3c2cnn3C)CC1 ZINC000253430080 352535707 /nfs/dbraw/zinc/53/57/07/352535707.db2.gz VNOGWRGZIPQRAQ-GFCCVEGCSA-N 1 0 289.383 0.861 50 0 CCAARO CC(=O)N1CCC([NH2+][C@H]2CCCCNC2=O)CC1 ZINC000004021375 347988487 /nfs/dbraw/zinc/98/84/87/347988487.db2.gz IXLTVIADRKWHNE-LBPRGKRZSA-N 1 0 253.346 0.256 50 0 CCAARO CC[C@H](C)NC(=O)C(=O)NC[C@@H]1CCC[N@@H+]1CC ZINC000004497942 347995979 /nfs/dbraw/zinc/99/59/79/347995979.db2.gz GCKKTODIRTYWCM-QWRGUYRKSA-N 1 0 255.362 0.502 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1ccncc1 ZINC000013686712 348029396 /nfs/dbraw/zinc/02/93/96/348029396.db2.gz ZDRCZAZUNVEMJF-LBPRGKRZSA-N 1 0 276.340 0.621 50 0 CCAARO Nc1nonc1C(=O)NCC[NH2+]Cc1ccc(F)cc1 ZINC000003105242 347978109 /nfs/dbraw/zinc/97/81/09/347978109.db2.gz UFCDNVDECLAPHQ-UHFFFAOYSA-N 1 0 279.275 0.311 50 0 CCAARO Cc1ccc(OC[C@H](O)C[NH+](CCO)CCO)cc1 ZINC000003154229 347978312 /nfs/dbraw/zinc/97/83/12/347978312.db2.gz KOTJUALWZVLAGZ-CYBMUJFWSA-N 1 0 269.341 0.021 50 0 CCAARO CS(=O)(=O)c1ccc(CN2CC[NH2+]CC2)cc1 ZINC000019726878 348068246 /nfs/dbraw/zinc/06/82/46/348068246.db2.gz IFRXZQUNPUNQLC-UHFFFAOYSA-N 1 0 254.355 0.495 50 0 CCAARO C[C@H]1NC(=O)[C@H]2CN(Cc3cccc(F)c3)CCN2C1=O ZINC000014731293 348036683 /nfs/dbraw/zinc/03/66/83/348036683.db2.gz OKTSZIYHHLFLTH-ZWNOBZJWSA-N 1 0 291.326 0.357 50 0 CCAARO C[C@H]1C[C@H](C)C[NH+](CCS(=O)(=O)CCC(N)=O)C1 ZINC000015258000 348039603 /nfs/dbraw/zinc/03/96/03/348039603.db2.gz UVPUMSKUDVWGME-QWRGUYRKSA-N 1 0 276.402 0.255 50 0 CCAARO O=C([C@H]1CCC[NH2+]1)N1CCN(c2ccccn2)CC1 ZINC000019410101 348060870 /nfs/dbraw/zinc/06/08/70/348060870.db2.gz IIGYZKGJNXVELX-GFCCVEGCSA-N 1 0 260.341 0.482 50 0 CCAARO CCNc1cc(C)[nH+]c(N2CCN(S(C)(=O)=O)CC2)n1 ZINC000032498035 348134321 /nfs/dbraw/zinc/13/43/21/348134321.db2.gz ONSKPYGCONESOU-UHFFFAOYSA-N 1 0 299.400 0.298 50 0 CCAARO C[NH+](C)CCNS(=O)(=O)c1cccc2nonc21 ZINC000032579195 348134990 /nfs/dbraw/zinc/13/49/90/348134990.db2.gz KIHPJMWCTSIBKW-UHFFFAOYSA-N 1 0 270.314 0.063 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1ccc(O)cc1 ZINC000036365002 348166919 /nfs/dbraw/zinc/16/69/19/348166919.db2.gz MEDZXZBWAAXNCP-GFCCVEGCSA-N 1 0 291.351 0.931 50 0 CCAARO CC[NH+](CC)CCNC(=O)c1nc(-c2cnccn2)no1 ZINC000044121716 348317030 /nfs/dbraw/zinc/31/70/30/348317030.db2.gz HJBGORISELFTDK-UHFFFAOYSA-N 1 0 290.327 0.598 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CC[C@H](C[NH3+])C2)cc1 ZINC000050246497 348471980 /nfs/dbraw/zinc/47/19/80/348471980.db2.gz HBCZITGMWMUCAH-LLVKDONJSA-N 1 0 254.355 0.964 50 0 CCAARO Cn1ncc2c1ncnc2N1CC[NH+](CC2CC2)CC1 ZINC000052472609 348510025 /nfs/dbraw/zinc/51/00/25/348510025.db2.gz IMWPNDSONRRAND-UHFFFAOYSA-N 1 0 272.356 0.895 50 0 CCAARO Cc1ccc(S(=O)(=O)NC[C@@H]2CCC[NH2+]2)cc1C(N)=O ZINC000053254706 348523867 /nfs/dbraw/zinc/52/38/67/348523867.db2.gz GWWJMMDUTVSAGF-JTQLQIEISA-N 1 0 297.380 0.124 50 0 CCAARO Cc1nc(C)c(-c2ccc(=O)n(CC[NH3+])n2)s1 ZINC000061957816 348661319 /nfs/dbraw/zinc/66/13/19/348661319.db2.gz RVMWCJHSYRKGER-UHFFFAOYSA-N 1 0 250.327 0.942 50 0 CCAARO COc1c(CN[C@@H](C(=O)N(C)C)C(C)C)c(C)nn1C ZINC000058406108 348626807 /nfs/dbraw/zinc/62/68/07/348626807.db2.gz RSOBEFHUJUYHGW-GFCCVEGCSA-N 1 0 282.388 0.940 50 0 CCAARO CC[N@H+](C)CCNC(=O)[C@@H]1CC(=O)N(CC(C)C)C1 ZINC000065403854 348713305 /nfs/dbraw/zinc/71/33/05/348713305.db2.gz KHIIENNRUALRFN-GFCCVEGCSA-N 1 0 269.389 0.559 50 0 CCAARO CCCn1nccc1C(=O)N1C[C@H]([NH+](C)C)C[C@H]1CO ZINC000065396598 348713380 /nfs/dbraw/zinc/71/33/80/348713380.db2.gz MRORKSREWKMQDW-NEPJUHHUSA-N 1 0 280.372 0.430 50 0 CCAARO O=C(Cc1cnc2ncnn2c1)N1[C@@H]2CC[C@H]1C[NH2+]CC2 ZINC000065452442 348716293 /nfs/dbraw/zinc/71/62/93/348716293.db2.gz LEDGGPFZYFSHSK-NEPJUHHUSA-N 1 0 286.339 0.020 50 0 CCAARO COCCn1ccnc1CN1[C@@H]2CC[C@H]1C[NH2+]CC2 ZINC000065455753 348717001 /nfs/dbraw/zinc/71/70/01/348717001.db2.gz GQWVQXRXXDYRGJ-OLZOCXBDSA-N 1 0 264.373 0.856 50 0 CCAARO CCCn1cc(C(=O)N2C[C@H]([NH+](C)C)C[C@H]2CO)c(C)n1 ZINC000065453956 348717667 /nfs/dbraw/zinc/71/76/67/348717667.db2.gz AQFBTVNSBZRTLV-OLZOCXBDSA-N 1 0 294.399 0.739 50 0 CCAARO [NH3+]CCc1n[nH]c(=O)n1-c1ccc(OC(F)(F)F)cc1 ZINC000065495466 348719329 /nfs/dbraw/zinc/71/93/29/348719329.db2.gz RYBFICADOGHBAN-UHFFFAOYSA-N 1 0 288.229 0.960 50 0 CCAARO CN(CC(=O)N1[C@@H]2CC[C@H]1C[NH2+]CC2)Cc1ccccn1 ZINC000065500797 348719737 /nfs/dbraw/zinc/71/97/37/348719737.db2.gz GBUSDXUFHRZUCG-CABCVRRESA-N 1 0 288.395 0.866 50 0 CCAARO CN1CC[C@@H](C(=O)NC2CC[NH+](CC3CC3)CC2)CC1=O ZINC000065538657 348721074 /nfs/dbraw/zinc/72/10/74/348721074.db2.gz SJFWBUIKEJNWPT-CYBMUJFWSA-N 1 0 293.411 0.845 50 0 CCAARO COCC[NH+]1CCC(NC(=O)[C@H](C)Cn2cccn2)CC1 ZINC000065552905 348721306 /nfs/dbraw/zinc/72/13/06/348721306.db2.gz YGFZYNBDIWSRDJ-CYBMUJFWSA-N 1 0 294.399 0.746 50 0 CCAARO O=c1[nH]c(NCC[C@H]2CCCCO2)nc2c1CC[NH2+]CC2 ZINC000063868621 348694422 /nfs/dbraw/zinc/69/44/22/348694422.db2.gz LUIIWAUAVURUKW-LLVKDONJSA-N 1 0 292.383 0.829 50 0 CCAARO C[NH+](C)CCn1cc(C(=O)NCc2ccco2)ccc1=O ZINC000064760449 348704128 /nfs/dbraw/zinc/70/41/28/348704128.db2.gz FXWDHEOQZPJDMV-UHFFFAOYSA-N 1 0 289.335 0.933 50 0 CCAARO Cc1[nH][nH]c(=O)c1CC(=O)N1CCC2(CC[N@@H+](C)C2)CC1 ZINC000067447251 348775041 /nfs/dbraw/zinc/77/50/41/348775041.db2.gz UZZBASJFISWDJU-UHFFFAOYSA-N 1 0 292.383 0.911 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cnn(C)c1 ZINC000067515091 348776703 /nfs/dbraw/zinc/77/67/03/348776703.db2.gz SCKLOBLSBWSHSF-OLZOCXBDSA-N 1 0 279.388 0.190 50 0 CCAARO Cc1nc(CC[NH3+])cc(N(C)Cc2nccn2C)n1 ZINC000067654905 348780123 /nfs/dbraw/zinc/78/01/23/348780123.db2.gz ZSGWJQYMYHDSSO-UHFFFAOYSA-N 1 0 260.345 0.656 50 0 CCAARO O=C1NC(=O)[C@](Cc2ccccc2)(C2CC[NH2+]CC2)N1 ZINC000067654379 348780602 /nfs/dbraw/zinc/78/06/02/348780602.db2.gz JJNMDWYPBRXABC-HNNXBMFYSA-N 1 0 273.336 0.807 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1cc(C)c(OC)cc1C ZINC000067758650 348784370 /nfs/dbraw/zinc/78/43/70/348784370.db2.gz ONIMFMZTZBDFSP-KBPBESRZSA-N 1 0 291.395 0.960 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CC[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000067789323 348785291 /nfs/dbraw/zinc/78/52/91/348785291.db2.gz INJUGKXBZSXERA-MNOVXSKESA-N 1 0 284.385 0.542 50 0 CCAARO O=C(CO)NC[C@@H]1CCC[N@H+](CCC(F)(F)F)C1 ZINC000067974220 348791910 /nfs/dbraw/zinc/79/19/10/348791910.db2.gz QHKYDDOSPKWFDM-VIFPVBQESA-N 1 0 268.279 0.759 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CCC(=O)N2CCOCC2)c1 ZINC000069534904 348851160 /nfs/dbraw/zinc/85/11/60/348851160.db2.gz VCBFHTWMGSWGKU-ZDUSSCGKSA-N 1 0 280.372 0.419 50 0 CCAARO Cc1nc(CN(C)CC2CC[NH+](C[C@@H](C)O)CC2)no1 ZINC000069773455 348860279 /nfs/dbraw/zinc/86/02/79/348860279.db2.gz PISWXFRXUYDHKF-LLVKDONJSA-N 1 0 282.388 0.903 50 0 CCAARO COc1ccnc(N2CC[N@H+](C[C@@H](C)O)[C@@H](C)C2)n1 ZINC000071859494 348912092 /nfs/dbraw/zinc/91/20/92/348912092.db2.gz DPWMXEARYIONOI-WDEREUQCSA-N 1 0 266.345 0.377 50 0 CCAARO COCCNC(=O)C[NH2+][C@H](C)[C@H](C)n1cccn1 ZINC000072269724 348917830 /nfs/dbraw/zinc/91/78/30/348917830.db2.gz QHTJZYCZMUYJFC-MNOVXSKESA-N 1 0 254.334 0.185 50 0 CCAARO Cc1cc(NC(=O)C[NH2+][C@H]2CCc3nc(C)nn3C2)on1 ZINC000072268027 348918221 /nfs/dbraw/zinc/91/82/21/348918221.db2.gz KDPBJWQJMIJWKW-JTQLQIEISA-N 1 0 290.327 0.426 50 0 CCAARO O=C(CC[NH2+][C@H]1CCc2ncnn2C1)NC1CCCC1 ZINC000075603507 349040850 /nfs/dbraw/zinc/04/08/50/349040850.db2.gz DYWQRPSBVDYWIJ-LBPRGKRZSA-N 1 0 277.372 0.631 50 0 CCAARO NC(=O)NC(=O)C[N@@H+]1CCC[C@@H]1C[C@@H](O)c1cccs1 ZINC000075105959 349021309 /nfs/dbraw/zinc/02/13/09/349021309.db2.gz LQALPMOZFNUFOT-NXEZZACHSA-N 1 0 297.380 0.831 50 0 CCAARO COc1cc(C(=O)OCCNC(N)=[NH2+])cc(OC)c1O ZINC000075279122 349030807 /nfs/dbraw/zinc/03/08/07/349030807.db2.gz SIVSVHBUVDVOCV-UHFFFAOYSA-N 1 0 283.284 0.049 50 0 CCAARO CCCCN(C)S(=O)(=O)N[C@@H]1C[N@H+](CC)C[C@@H]1C ZINC000076058567 349066219 /nfs/dbraw/zinc/06/62/19/349066219.db2.gz YSHUOSFXQQEVMO-NWDGAFQWSA-N 1 0 277.434 0.893 50 0 CCAARO Cc1nc(C[NH2+][C@H]2CCOC3(CCOCC3)C2)cc(=O)[nH]1 ZINC000082160671 349292019 /nfs/dbraw/zinc/29/20/19/349292019.db2.gz FEPPZXUQDFHKQC-LBPRGKRZSA-N 1 0 293.367 0.896 50 0 CCAARO O=C(c1ccc[nH]1)N1CC[NH+]([C@H]2CCC[C@@H]2O)CC1 ZINC000084338976 349319766 /nfs/dbraw/zinc/31/97/66/349319766.db2.gz JKWYYSHFONYVLE-STQMWFEESA-N 1 0 263.341 0.686 50 0 CCAARO CC(=O)N(C)C1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000084671267 349324922 /nfs/dbraw/zinc/32/49/22/349324922.db2.gz GPGAAHVJLMLMEQ-UHFFFAOYSA-N 1 0 267.373 0.552 50 0 CCAARO Cc1cc2c(cc1S(=O)(=O)N1CCC[C@H]([NH3+])C1)OCO2 ZINC000084720835 349326246 /nfs/dbraw/zinc/32/62/46/349326246.db2.gz MFQUTRLUTVAUFY-JTQLQIEISA-N 1 0 298.364 0.836 50 0 CCAARO COc1ncnc(N)c1C[NH2+]CCCc1nc(C)no1 ZINC000089721114 349402752 /nfs/dbraw/zinc/40/27/52/349402752.db2.gz IEZQIQAFIVGVJW-UHFFFAOYSA-N 1 0 278.316 0.481 50 0 CCAARO CC(C)CC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 ZINC000089821156 349408646 /nfs/dbraw/zinc/40/86/46/349408646.db2.gz NDKWBHYSMFKZLQ-OLZOCXBDSA-N 1 0 274.430 0.884 50 0 CCAARO C[C@@H](NC(=O)N1CCC[N@H+](C)CC1)c1nncn1C ZINC000089913918 349411880 /nfs/dbraw/zinc/41/18/80/349411880.db2.gz XPNNHUBKLMIKMQ-SNVBAGLBSA-N 1 0 266.349 0.223 50 0 CCAARO CC(C)[C@]1(O)C[N@H+](CCN2CCCC2=O)C[C@H]1C ZINC000091410554 180148415 /nfs/dbraw/zinc/14/84/15/180148415.db2.gz BDSBNFBVDNNHJW-TZMCWYRMSA-N 1 0 254.374 0.948 50 0 CCAARO CCC[N@@H+]1C[C@H]2CC[C@@H]1CN(C(=O)c1cc(N)n[nH]1)C2 ZINC000091794306 180258536 /nfs/dbraw/zinc/25/85/36/180258536.db2.gz AGMJKSKEKWMGCE-GHMZBOCLSA-N 1 0 277.372 0.938 50 0 CCAARO COCC[C@]1(O)CC[N@H+](CCCn2cnnn2)C[C@H]1C ZINC000091857987 180274421 /nfs/dbraw/zinc/27/44/21/180274421.db2.gz COKCPKDYOVELGO-CHWSQXEVSA-N 1 0 283.376 0.173 50 0 CCAARO C[N@@H+]1CCCN(C(=O)c2cnc(C(C)(C)C)[nH]c2=O)CC1 ZINC000091848337 180270971 /nfs/dbraw/zinc/27/09/71/180270971.db2.gz REILMUULHVGNSY-UHFFFAOYSA-N 1 0 292.383 0.845 50 0 CCAARO C/C(=C\C(=O)NC[C@@H](O)CN1CCOCC1)C(C)(C)C ZINC000132343501 350304567 /nfs/dbraw/zinc/30/45/67/350304567.db2.gz OBRNAPYFCFZCBW-CNELAYHGSA-N 1 0 284.400 0.788 50 0 CCAARO CCNC(=O)N1CC[N@H+](C)[C@@]2(C1)CCNC(=O)CC2 ZINC000092046329 180310552 /nfs/dbraw/zinc/31/05/52/180310552.db2.gz HXHZRDYTJWPPRJ-CYBMUJFWSA-N 1 0 268.361 0.002 50 0 CCAARO CCOC(=O)[C@]1(NC(=O)OC(C)(C)C)CC[NH2+]C1 ZINC000142972523 350458176 /nfs/dbraw/zinc/45/81/76/350458176.db2.gz AUDBMFULIIGUKI-LBPRGKRZSA-N 1 0 258.318 0.806 50 0 CCAARO C[C@H](OCCCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1)c1ccccc1 ZINC000150768721 350483537 /nfs/dbraw/zinc/48/35/37/350483537.db2.gz DDXOPMJUZDQRIW-QEJZJMRPSA-N 1 0 292.379 0.993 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(Cc2nnc(C3CC3)o2)C[C@@H]1C ZINC000106868167 186143342 /nfs/dbraw/zinc/14/33/42/186143342.db2.gz LIJLLENRCHPPQX-QWRGUYRKSA-N 1 0 280.372 0.834 50 0 CCAARO CC(C)Oc1ccc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000151017823 350489369 /nfs/dbraw/zinc/48/93/69/350489369.db2.gz RFAFSWUTKCABFA-GXTWGEPZSA-N 1 0 278.352 0.813 50 0 CCAARO C[C@@H]1CN(C(=O)CN2CCCCC2=O)C[C@@H](C)[NH2+]1 ZINC000153931539 350568332 /nfs/dbraw/zinc/56/83/32/350568332.db2.gz MNNMJDMBLZEWAB-GHMZBOCLSA-N 1 0 253.346 0.208 50 0 CCAARO C[C@H]1CN(C(=O)c2nnc3ccccc3c2O)C[C@H](C)[NH2+]1 ZINC000153970868 350570294 /nfs/dbraw/zinc/57/02/94/350570294.db2.gz VLIHAGSRPKPCTO-UWVGGRQHSA-N 1 0 286.335 0.746 50 0 CCAARO C[C@H]1CN(C(=O)Cn2cc(C3CC3)nn2)C[C@H](C)[NH2+]1 ZINC000154285720 350581252 /nfs/dbraw/zinc/58/12/52/350581252.db2.gz WYZBFBMYOKBKDX-UWVGGRQHSA-N 1 0 263.345 0.364 50 0 CCAARO CC(=O)N1CC[C@@H](C(=O)N2C[C@@H](C)[NH2+][C@@H](C)C2)C1 ZINC000154278104 350581368 /nfs/dbraw/zinc/58/13/68/350581368.db2.gz GMDBUOYORHWFCL-JFGNBEQYSA-N 1 0 253.346 0.064 50 0 CCAARO C[C@@H]1CN(C(=O)c2nnc3ccccc3c2O)CC[NH2+]1 ZINC000155183356 350611867 /nfs/dbraw/zinc/61/18/67/350611867.db2.gz SZWRXOAAZDBGGS-SECBINFHSA-N 1 0 272.308 0.357 50 0 CCAARO CC[C@@H]1CCCCN1C(=O)CN1CCNCC1=O ZINC000163361929 350764724 /nfs/dbraw/zinc/76/47/24/350764724.db2.gz OAVYNJHHQUOVEH-LLVKDONJSA-N 1 0 253.346 0.209 50 0 CCAARO C[C@H]([NH3+])C(=O)Nc1ccccc1CN1CCOCC1 ZINC000165647825 350792676 /nfs/dbraw/zinc/79/26/76/350792676.db2.gz XFIJOPAKLQLACV-NSHDSACASA-N 1 0 263.341 0.805 50 0 CCAARO CNC(=O)N1C[C@@H](C[NH+](C)C)[C@H](NC(=O)c2ccco2)C1 ZINC000169781287 350839184 /nfs/dbraw/zinc/83/91/84/350839184.db2.gz IPRHZUBZUWJPKO-GHMZBOCLSA-N 1 0 294.355 0.211 50 0 CCAARO CCc1cc(C(=O)N2CCN(CCO)[C@H](C)C2)[nH]n1 ZINC000170085794 350841987 /nfs/dbraw/zinc/84/19/87/350841987.db2.gz RVLWPPJOWGFDCY-SNVBAGLBSA-N 1 0 266.345 0.111 50 0 CCAARO C[C@H](O)CNC(=O)NCCC[NH+]1CCC(C)CC1 ZINC000170600083 350847455 /nfs/dbraw/zinc/84/74/55/350847455.db2.gz ADBAZXFPFKTEPK-LBPRGKRZSA-N 1 0 257.378 0.788 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CCC[C@@H](C2OCCO2)C1 ZINC000182105239 351347543 /nfs/dbraw/zinc/34/75/43/351347543.db2.gz AOCLDIVDCJJYHX-MNOVXSKESA-N 1 0 254.330 0.350 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)C[C@H](C)c1c(C)noc1C ZINC000195553970 351918659 /nfs/dbraw/zinc/91/86/59/351918659.db2.gz GDAKCPFNWVSDNX-AXTRIDKLSA-N 1 0 281.356 0.888 50 0 CCAARO COCC[NH2+]CCNC(=O)c1cc(F)ccc1F ZINC000212750178 351931029 /nfs/dbraw/zinc/93/10/29/351931029.db2.gz GPAUMPDVFWBPKA-UHFFFAOYSA-N 1 0 258.268 0.931 50 0 CCAARO C[NH+](C)C1CN(C(=O)c2ccc(=O)n(-c3ccccc3)n2)C1 ZINC000225526109 352007790 /nfs/dbraw/zinc/00/77/90/352007790.db2.gz KIYORZRAJRWIAR-UHFFFAOYSA-N 1 0 298.346 0.619 50 0 CCAARO Cc1nc2c([nH]1)C[C@@H](C(=O)NCc1nnc(C)o1)CC2 ZINC000225519347 352007802 /nfs/dbraw/zinc/00/78/02/352007802.db2.gz LEIKGMJTKCKFJU-VIFPVBQESA-N 1 0 275.312 0.831 50 0 CCAARO CN(CCC[NH+]1CCCC1)C(=O)N[C@@H]1CC[S@](=O)C1 ZINC000225582474 352008935 /nfs/dbraw/zinc/00/89/35/352008935.db2.gz OXTUAHMZFHZBKD-BLVKFPJESA-N 1 0 287.429 0.635 50 0 CCAARO O=C(c1cn[nH]c1)N1CCC(CO)(C[NH+]2CCCC2)CC1 ZINC000220179225 351971178 /nfs/dbraw/zinc/97/11/78/351971178.db2.gz XAGNJYDBEPSEJA-UHFFFAOYSA-N 1 0 292.383 0.720 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(C(=O)Cc2ccncc2)[C@H](C)C1 ZINC000225425575 352004339 /nfs/dbraw/zinc/00/43/39/352004339.db2.gz TYLWOBCBHBVPJA-OLZOCXBDSA-N 1 0 277.368 0.538 50 0 CCAARO CN(CCN1CCCC1=O)C(=O)[C@H]1CC[C@H]([NH3+])C1 ZINC000237135589 352245382 /nfs/dbraw/zinc/24/53/82/352245382.db2.gz MHMVVWLYQPOHRT-QWRGUYRKSA-N 1 0 253.346 0.195 50 0 CCAARO Cn1cc(S(=O)(=O)NC[C@H]2CCCC[NH2+]2)nc1Cl ZINC000237803880 352283691 /nfs/dbraw/zinc/28/36/91/352283691.db2.gz YYPZBLSXMCFZNX-MRVPVSSYSA-N 1 0 292.792 0.494 50 0 CCAARO Cn1cnc(S(=O)(=O)N2CCCC[C@H]2C[NH3+])c1Cl ZINC000237815361 352284266 /nfs/dbraw/zinc/28/42/66/352284266.db2.gz NJEKQPYKGUVUSJ-QMMMGPOBSA-N 1 0 292.792 0.575 50 0 CCAARO Cc1ccc(C(=O)N2CC[NH2+]CC2)cc1S(C)(=O)=O ZINC000237854091 352286260 /nfs/dbraw/zinc/28/62/60/352286260.db2.gz RQQQXHGRPNSNAO-UHFFFAOYSA-N 1 0 282.365 0.444 50 0 CCAARO [NH3+]C[C@H]1CCCN1C(=O)c1cn(Cc2cccs2)nn1 ZINC000238054036 352295921 /nfs/dbraw/zinc/29/59/21/352295921.db2.gz WUJIGRLFWPGICY-SNVBAGLBSA-N 1 0 291.380 0.951 50 0 CCAARO C[C@H](C[NH+]1CCOCC1)C(=O)NCc1cccnc1N ZINC000240163590 352304232 /nfs/dbraw/zinc/30/42/32/352304232.db2.gz JCCLASPCLPXYLI-LLVKDONJSA-N 1 0 278.356 0.248 50 0 CCAARO CCNC(=O)CCN(C)Cc1nncn1C(C)C ZINC000244678776 352310459 /nfs/dbraw/zinc/31/04/59/352310459.db2.gz IJWCLPYGGOYZJU-UHFFFAOYSA-N 1 0 253.350 0.817 50 0 CCAARO Cn1cnnc1CCNC(=O)CSCC[NH+]1CCCC1 ZINC000244633646 352310553 /nfs/dbraw/zinc/31/05/53/352310553.db2.gz GGWVHEOGXYKJQX-UHFFFAOYSA-N 1 0 297.428 0.303 50 0 CCAARO O=C(N[C@@H]1CCC[C@H]1O)[C@H]1CCC[N@@H+]1C1CCOCC1 ZINC000248911843 352466242 /nfs/dbraw/zinc/46/62/42/352466242.db2.gz JDQIOTPXDDRGOL-MGPQQGTHSA-N 1 0 282.384 0.659 50 0 CCAARO O=C(N[C@@H]1CCC[C@@H]1O)[C@H]1CCC[N@@H+]1C1CCOCC1 ZINC000248911841 352466828 /nfs/dbraw/zinc/46/68/28/352466828.db2.gz JDQIOTPXDDRGOL-MCIONIFRSA-N 1 0 282.384 0.659 50 0 CCAARO O=C1CC[N@H+](Cc2ccc3c(c2)CCO3)CCOCCN1 ZINC000257183394 352548973 /nfs/dbraw/zinc/54/89/73/352548973.db2.gz HNNTWYMITKENEN-UHFFFAOYSA-N 1 0 290.363 0.960 50 0 CCAARO Cc1cc(C)n(CCC(=O)N2C[C@@H](CO)[C@H]([NH+](C)C)C2)n1 ZINC000257196030 352552003 /nfs/dbraw/zinc/55/20/03/352552003.db2.gz XKCWERNLAIVBLI-UONOGXRCSA-N 1 0 294.399 0.271 50 0 CCAARO C[N@@H+]1CCCC[C@H]1C(=O)N[C@H]1CCc2nccn2C1 ZINC000257365449 352553764 /nfs/dbraw/zinc/55/37/64/352553764.db2.gz VBCQVRBZLKUBHQ-RYUDHWBXSA-N 1 0 262.357 0.798 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)Cc2cn3ccccc3n2)C1 ZINC000157717911 188334602 /nfs/dbraw/zinc/33/46/02/188334602.db2.gz GBLKRNLGBXSYSN-LLVKDONJSA-N 1 0 258.325 0.827 50 0 CCAARO C[C@H]([NH3+])C(=O)N(C)CC(C)(C)CN1CCOCC1 ZINC000157954188 188348974 /nfs/dbraw/zinc/34/89/74/188348974.db2.gz IQMAREJKTBBOPO-NSHDSACASA-N 1 0 257.378 0.150 50 0 CCAARO C[C@@H](NC(=O)C1CCOCC1)c1nnc2n1CC[NH2+]CC2 ZINC000299778098 354050579 /nfs/dbraw/zinc/05/05/79/354050579.db2.gz PQJYYLOLUPUFHD-SNVBAGLBSA-N 1 0 293.371 0.028 50 0 CCAARO C[N@@H+]1Cc2ccccc2C[C@@H]1CNC(=O)Cn1cc(N)cn1 ZINC000299791835 354053738 /nfs/dbraw/zinc/05/37/38/354053738.db2.gz DTMALCTZMMZXFN-OAHLLOKOSA-N 1 0 299.378 0.638 50 0 CCAARO CCC(=O)N[C@H](c1nnc2n1CC[NH2+]CC2)C(C)C ZINC000299798292 354054655 /nfs/dbraw/zinc/05/46/55/354054655.db2.gz RWEDBOLIFXKOBQ-LBPRGKRZSA-N 1 0 265.361 0.647 50 0 CCAARO C[C@](O)(C[NH+]1CCC(CC(N)=O)CC1)C(F)(F)F ZINC000310976875 354194726 /nfs/dbraw/zinc/19/47/26/354194726.db2.gz JBBQLZIOEVRGLM-JTQLQIEISA-N 1 0 268.279 0.887 50 0 CCAARO CNC(=O)[C@@H]1CCCC[C@H]1[NH2+]C[C@H](O)C(F)(F)F ZINC000132161849 283389554 /nfs/dbraw/zinc/38/95/54/283389554.db2.gz JPJXXHPIWOTLFD-HLTSFMKQSA-N 1 0 268.279 0.804 50 0 CCAARO O=C1NC2(CC[NH2+]CC2)NN1c1cccc(F)c1 ZINC000582468973 359149105 /nfs/dbraw/zinc/14/91/05/359149105.db2.gz ZGXHWBVMNNCBJV-UHFFFAOYSA-N 1 0 250.277 0.940 50 0 CCAARO CC(C)C[N@@H+]1CCCN(C(=O)c2c[nH]c(=O)[nH]2)CC1 ZINC000584887336 359226485 /nfs/dbraw/zinc/22/64/85/359226485.db2.gz JNNLZVHUMZRZPK-UHFFFAOYSA-N 1 0 266.345 0.919 50 0 CCAARO C[N@@H+]1CC[C@@](C)(C(=O)N2CCN(C(=O)C3CCC3)CC2)C1 ZINC000584887526 359226560 /nfs/dbraw/zinc/22/65/60/359226560.db2.gz QZMPPFQSLZZFLZ-MRXNPFEDSA-N 1 0 293.411 0.799 50 0 CCAARO CN(CC(=O)NCc1cccc(CO)c1)C1CC[NH2+]CC1 ZINC000584887681 359226724 /nfs/dbraw/zinc/22/67/24/359226724.db2.gz AAGYZNWWLJLAFO-UHFFFAOYSA-N 1 0 291.395 0.479 50 0 CCAARO Cc1nonc1CNC(=O)C[C@H]1C[N@H+](C(C)C)CCO1 ZINC000584888037 359227900 /nfs/dbraw/zinc/22/79/00/359227900.db2.gz UYCRGAZBBAFRLA-NSHDSACASA-N 1 0 282.344 0.494 50 0 CCAARO COCC[N@@H+]1CC[C@H](CN(C)C(=O)c2cncn2C)C1 ZINC000584891049 359230045 /nfs/dbraw/zinc/23/00/45/359230045.db2.gz CWJDALPQXOEGQJ-GFCCVEGCSA-N 1 0 280.372 0.460 50 0 CCAARO CCOCCC(=O)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000584890903 359230457 /nfs/dbraw/zinc/23/04/57/359230457.db2.gz MUKPCZSGECPMBF-STQMWFEESA-N 1 0 270.373 0.471 50 0 CCAARO Cc1ncn(C)c1C(=O)N1CCC(O)(C[NH+](C)C)CC1 ZINC000584892222 359231761 /nfs/dbraw/zinc/23/17/61/359231761.db2.gz WBHQGSGDAXZWOO-UHFFFAOYSA-N 1 0 280.372 0.257 50 0 CCAARO C[N@@H+]1CCOC[C@H](CNC(=O)c2cncc(O)c2)C1 ZINC000584892196 359232085 /nfs/dbraw/zinc/23/20/85/359232085.db2.gz CQXGNZKRQGXPJY-SNVBAGLBSA-N 1 0 265.313 0.095 50 0 CCAARO Nc1cc(=O)[nH]c(CC[NH2+][C@@H]2CCCSC2)n1 ZINC000584895713 359235893 /nfs/dbraw/zinc/23/58/93/359235893.db2.gz NAVCKIMUWSNMNK-MRVPVSSYSA-N 1 0 254.359 0.792 50 0 CCAARO C[N@@H+]1CCOC[C@@H](Cn2cnc3cccnc3c2=O)C1 ZINC000584899478 359239288 /nfs/dbraw/zinc/23/92/88/359239288.db2.gz YYNXIOITYZEMKE-LLVKDONJSA-N 1 0 274.324 0.370 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@H]1CO)c1cncc(O)c1 ZINC000584900079 359240596 /nfs/dbraw/zinc/24/05/96/359240596.db2.gz MCGWPYZYAMONMB-ZDUSSCGKSA-N 1 0 293.367 0.754 50 0 CCAARO COC(=O)N1CC([NH2+][C@@H]2[C@@H]3CCO[C@@H]3C2(C)C)C1 ZINC000170591966 291181685 /nfs/dbraw/zinc/18/16/85/291181685.db2.gz SEEVVJKLNZWFEL-AXFHLTTASA-N 1 0 254.330 0.840 50 0 CCAARO Cc1oc(-c2cnn(C)c2)nc1C(=O)N1CC[NH2+]C[C@H]1C ZINC000178495286 189120831 /nfs/dbraw/zinc/12/08/31/189120831.db2.gz BXPYGDYVZCVJOW-SECBINFHSA-N 1 0 289.339 0.817 50 0 CCAARO COC[C@@]1(C(=O)OC(C)(C)C)CCCN1CCO ZINC000599483763 361718833 /nfs/dbraw/zinc/71/88/33/361718833.db2.gz HFWYLRKWAXVEAA-CYBMUJFWSA-N 1 0 259.346 0.801 50 0 CCAARO [NH3+][C@@H]1CCC[C@@H](C(=O)N2CCN(Cc3ccon3)CC2)C1 ZINC000237862870 189891697 /nfs/dbraw/zinc/89/16/97/189891697.db2.gz IREKOJIGGKCXKH-CHWSQXEVSA-N 1 0 292.383 0.836 50 0 CCAARO O=C(NCc1ccc2c(c1)OCCCO2)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000238099856 189899481 /nfs/dbraw/zinc/89/94/81/189899481.db2.gz AQSLQWHPVSGBDC-RYUDHWBXSA-N 1 0 292.335 0.187 50 0 CCAARO [NH3+]C[C@]1(C(=O)N2CCC(c3c[nH]cn3)CC2)CCCOC1 ZINC000638117389 374684760 /nfs/dbraw/zinc/68/47/60/374684760.db2.gz LITAJUDDKWKWJX-OAHLLOKOSA-N 1 0 292.383 0.871 50 0 CCAARO OC[C@]1([NH2+]CCN2CCOCC2)CCc2ccccc21 ZINC000096487481 285297314 /nfs/dbraw/zinc/29/73/14/285297314.db2.gz TYYFQRFFRUJGLT-MRXNPFEDSA-N 1 0 276.380 0.742 50 0 CCAARO CCc1nc(C)c(CN2CCN3CC[N@H+](C)C[C@H]3C2)[nH]1 ZINC000243901184 256868097 /nfs/dbraw/zinc/86/80/97/256868097.db2.gz AZEUKXCPFUTTTP-ZDUSSCGKSA-N 1 0 277.416 0.712 50 0 CCAARO NC(=O)CN1CCC[N@H+](Cc2ccc(F)cc2)CC1 ZINC000022849754 388798147 /nfs/dbraw/zinc/79/81/47/388798147.db2.gz HGUWJNSCUIKHLW-UHFFFAOYSA-N 1 0 265.332 0.819 50 0 CCAARO CNC(=S)N1CCCC[C@@H]1CCN1CC[NH+](C)CC1 ZINC000022935612 388798302 /nfs/dbraw/zinc/79/83/02/388798302.db2.gz OTZURXXOWWKYPX-CYBMUJFWSA-N 1 0 284.473 0.983 50 0 CCAARO C[NH+]1CCC(CNC(=O)C(=O)NCc2cccs2)CC1 ZINC000022999020 388800365 /nfs/dbraw/zinc/80/03/65/388800365.db2.gz MFFJPWTWJJMOLU-UHFFFAOYSA-N 1 0 295.408 0.822 50 0 CCAARO CN1CC[NH+](C[C@@H](O)COC2CCCCC2)CC1 ZINC000023114595 388801113 /nfs/dbraw/zinc/80/11/13/388801113.db2.gz KIGWICDVWDQCOL-CYBMUJFWSA-N 1 0 256.390 0.944 50 0 CCAARO C[C@H](C(=O)N1CCC(C)CC1)[NH+]1CCC(C(N)=O)CC1 ZINC000023218052 388802436 /nfs/dbraw/zinc/80/24/36/388802436.db2.gz WPRXYNAWKBARRD-GFCCVEGCSA-N 1 0 281.400 0.831 50 0 CCAARO C[C@H]1CC[C@@H]([NH+]2CCN(CCOCCO)CC2)C1 ZINC000023280147 388802489 /nfs/dbraw/zinc/80/24/89/388802489.db2.gz HXVIECWWFQJMOW-UONOGXRCSA-N 1 0 256.390 0.802 50 0 CCAARO CCCC[N@H+](C)CC(=O)NN1C(=O)N[C@](C)(CC)C1=O ZINC000023696902 388804909 /nfs/dbraw/zinc/80/49/09/388804909.db2.gz COUNEPLOSLEWHQ-CYBMUJFWSA-N 1 0 284.360 0.470 50 0 CCAARO CC1CC[NH+](Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000011235509 388770944 /nfs/dbraw/zinc/77/09/44/388770944.db2.gz LQBMBDYLCZFIDS-UHFFFAOYSA-N 1 0 251.330 0.316 50 0 CCAARO O=S(=O)(c1cc(F)ccc1F)N1CCC[NH2+]CC1 ZINC000036175421 388842223 /nfs/dbraw/zinc/84/22/23/388842223.db2.gz NBTNIWCHAPQZHM-UHFFFAOYSA-N 1 0 276.308 0.949 50 0 CCAARO COC(=O)[C@H]1C[NH2+]CCCN1C(=O)OC(C)(C)C ZINC000044560033 388871414 /nfs/dbraw/zinc/87/14/14/388871414.db2.gz GKLMJKMPXLLQQA-SECBINFHSA-N 1 0 258.318 0.758 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2cccc(C(N)=O)c2)C1 ZINC000053202072 388928733 /nfs/dbraw/zinc/92/87/33/388928733.db2.gz SVMWSNBYCGQEDE-LBPRGKRZSA-N 1 0 261.325 0.610 50 0 CCAARO CC[C@@H](Cn1cnc2cn(C)nc2c1=O)[N@H+](C)CC ZINC000072162543 388959636 /nfs/dbraw/zinc/95/96/36/388959636.db2.gz RYUKHGBJNDWZHN-JTQLQIEISA-N 1 0 263.345 0.860 50 0 CCAARO Cc1[nH][nH]c(=O)c1CC(=O)N1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000067650204 388947544 /nfs/dbraw/zinc/94/75/44/388947544.db2.gz MYIVUHNOUIPIKW-AWEZNQCLSA-N 1 0 278.356 0.568 50 0 CCAARO CC[C@H]1CN([C@@H]2CCOC2=O)CC[N@@H+]1CCOC ZINC000069842178 388951372 /nfs/dbraw/zinc/95/13/72/388951372.db2.gz UHIUFGNBIZVZLH-NWDGAFQWSA-N 1 0 256.346 0.345 50 0 CCAARO COC[C@H](C)C(=O)N1CC[C@@H]([N@H+](C)CCO)[C@H]1C ZINC000328592299 285330245 /nfs/dbraw/zinc/33/02/45/285330245.db2.gz VYONIGASQAGGLJ-QJPTWQEYSA-N 1 0 258.362 0.182 50 0 CCAARO c1cc(N2CCC[N@@H+](C3CCCC3)CC2)nn2nnnc12 ZINC000077994975 388989111 /nfs/dbraw/zinc/98/91/11/388989111.db2.gz LKZLODDAMKGVBF-UHFFFAOYSA-N 1 0 287.371 0.974 50 0 CCAARO COCCN(C)S(=O)(=O)N[C@H]1C[N@@H+](C(C)C)C[C@H]1C ZINC000084714565 389005275 /nfs/dbraw/zinc/00/52/75/389005275.db2.gz YCCYOZIBQIOXJZ-NEPJUHHUSA-N 1 0 293.433 0.128 50 0 CCAARO C[N@H+](CCO)C[C@@H]1COCCN1C(=O)C1CCCCC1 ZINC000085469758 389006649 /nfs/dbraw/zinc/00/66/49/389006649.db2.gz LGQSHENRCLMMHT-CQSZACIVSA-N 1 0 284.400 0.718 50 0 CCAARO CC(C)CC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 ZINC000089821157 389018625 /nfs/dbraw/zinc/01/86/25/389018625.db2.gz NDKWBHYSMFKZLQ-STQMWFEESA-N 1 0 274.430 0.884 50 0 CCAARO CN1CC23CN(c4ccncn4)CC2(C1)C[NH+](C)C3 ZINC000091625072 389023688 /nfs/dbraw/zinc/02/36/88/389023688.db2.gz CKZJUWAUQKEAOJ-UHFFFAOYSA-N 1 0 259.357 0.160 50 0 CCAARO CC(C)(C)OC(=O)N1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000091688856 389024407 /nfs/dbraw/zinc/02/44/07/389024407.db2.gz IZAYUAGLMWGXRH-NSHDSACASA-N 1 0 255.362 0.901 50 0 CCAARO CCCS(=O)(=O)NC[C@@H](C)CN1CC[NH+](C)CC1 ZINC000096428379 389061331 /nfs/dbraw/zinc/06/13/31/389061331.db2.gz DGMUWVUGATUOCK-GFCCVEGCSA-N 1 0 277.434 0.199 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)N[C@H]1C[NH2+]CC[C@H]1C ZINC000193406465 389069263 /nfs/dbraw/zinc/06/92/63/389069263.db2.gz FCBCVFWLGWWMKD-XCBNKYQSSA-N 1 0 273.358 0.568 50 0 CCAARO C[C@@H]1CN(CCN(C)Cc2ccnn2C)C[C@H](C)O1 ZINC000195317566 389123645 /nfs/dbraw/zinc/12/36/45/389123645.db2.gz DZQKOPASULEZTC-BETUJISGSA-N 1 0 266.389 0.961 50 0 CCAARO C[C@H](c1ccncc1)N(C)C(=O)C[C@@H]1COCC[NH2+]1 ZINC000129034339 389180956 /nfs/dbraw/zinc/18/09/56/389180956.db2.gz PMSWYLBMEQVBCC-DGCLKSJQSA-N 1 0 263.341 0.980 50 0 CCAARO C[C@@H]1C[C@@H]([NH3+])CCN1S(=O)(=O)c1cn(C)c(Cl)n1 ZINC000237505643 389190239 /nfs/dbraw/zinc/19/02/39/389190239.db2.gz SQKUTOKAQRDMCQ-SFYZADRCSA-N 1 0 292.792 0.574 50 0 CCAARO C[C@H]1C[C@@H]([NH3+])CCN1S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000237539104 389191148 /nfs/dbraw/zinc/19/11/48/389191148.db2.gz OBYLGFNFODRVBM-UWVGGRQHSA-N 1 0 298.364 0.916 50 0 CCAARO Cc1noc(CN2CCN(C(=O)[C@@H]3CC[C@@H]([NH3+])C3)CC2)n1 ZINC000237689087 389193209 /nfs/dbraw/zinc/19/32/09/389193209.db2.gz NRSYMXGGPDSQGD-VXGBXAGGSA-N 1 0 293.371 0.150 50 0 CCAARO Cn1c(CCNC(=O)[C@@H]2C[NH2+]CCO2)nc2ccccc21 ZINC000237735706 389194019 /nfs/dbraw/zinc/19/40/19/389194019.db2.gz ROHHAFUPZIMPAK-ZDUSSCGKSA-N 1 0 288.351 0.220 50 0 CCAARO Cn1cnc(S(=O)(=O)N2CCCC[C@@H]2C[NH3+])c1Cl ZINC000237815334 389194959 /nfs/dbraw/zinc/19/49/59/389194959.db2.gz NJEKQPYKGUVUSJ-MRVPVSSYSA-N 1 0 292.792 0.575 50 0 CCAARO Nc1cc[nH+]cc1C(=O)N1CCN2CCCC[C@H]2C1 ZINC000128137932 389176367 /nfs/dbraw/zinc/17/63/67/389176367.db2.gz OBYXXSMEGCOIMM-NSHDSACASA-N 1 0 260.341 0.974 50 0 CCAARO CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]([NH3+])[C@H]1N ZINC000257345536 389269965 /nfs/dbraw/zinc/26/99/65/389269965.db2.gz AIOJNMKYPYMIQY-CLHCLYRXSA-N 1 0 280.324 0.127 50 0 CCAARO C[C@@H]1CN(C(=O)CCCn2ccnc2)C[C@@H](C)[NH2+]1 ZINC000153560799 389302975 /nfs/dbraw/zinc/30/29/75/389302975.db2.gz UXQAREXGBXBHKC-VXGBXAGGSA-N 1 0 250.346 0.872 50 0 CCAARO C[NH+]1CCC([C@@H]2CCN(C(=O)CN3CCCC3=O)C2)CC1 ZINC000334397889 389483858 /nfs/dbraw/zinc/48/38/58/389483858.db2.gz LQDLURKLJZWUOQ-CQSZACIVSA-N 1 0 293.411 0.799 50 0 CCAARO CC(C)(C)n1cc(CN2CC[C@@]3(CNC(=O)C3)C2)nn1 ZINC000373854988 389522192 /nfs/dbraw/zinc/52/21/92/389522192.db2.gz LYNONEDNWXRBQI-CQSZACIVSA-N 1 0 277.372 0.745 50 0 CCAARO COc1ccc(-n2c(CC[NH3+])nnc2SCCO)cc1 ZINC000426423703 389666796 /nfs/dbraw/zinc/66/67/96/389666796.db2.gz QCOGFZFOAJHINZ-UHFFFAOYSA-N 1 0 294.380 0.862 50 0 CCAARO O[C@@]1(C[NH+]2CCCC2)COCCN(Cc2nccs2)C1 ZINC000077393112 285344791 /nfs/dbraw/zinc/34/47/91/285344791.db2.gz JMVWIZBBFBPKOO-CQSZACIVSA-N 1 0 297.424 0.802 50 0 CCAARO CC(C)C[NH+]1CCC(CNC(=O)Cn2ccnn2)CC1 ZINC000426545334 389672821 /nfs/dbraw/zinc/67/28/21/389672821.db2.gz OYMIUUXAQRMQDO-UHFFFAOYSA-N 1 0 279.388 0.762 50 0 CCAARO CC[N@@H+]1CCC[C@@](C)(C(=O)NCCc2cn[nH]n2)C1 ZINC000426599016 389674246 /nfs/dbraw/zinc/67/42/46/389674246.db2.gz UGHFHILYRUCSTJ-CYBMUJFWSA-N 1 0 265.361 0.585 50 0 CCAARO [NH3+]Cc1nnc(SC[C@@H](O)CO)n1-c1ccc(F)cc1 ZINC000426623176 389674946 /nfs/dbraw/zinc/67/49/46/389674946.db2.gz FZDYJHSFSJSLJE-JTQLQIEISA-N 1 0 298.343 0.310 50 0 CCAARO CC[N@@H+]1CCC[C@H](C(=O)NCCc2cn[nH]n2)C1 ZINC000426628719 389675404 /nfs/dbraw/zinc/67/54/04/389675404.db2.gz FRLQDXCPKBAFMK-JTQLQIEISA-N 1 0 251.334 0.195 50 0 CCAARO CC(C)[N@@H+]1CCC[C@H](C(=O)NCCc2cn[nH]n2)C1 ZINC000426668379 389675896 /nfs/dbraw/zinc/67/58/96/389675896.db2.gz ODYXMSRXNYTLSU-NSHDSACASA-N 1 0 265.361 0.584 50 0 CCAARO COc1cccc(C(=O)N[C@H]2CCC[N@H+](CCO)C2)c1 ZINC000384330899 389766086 /nfs/dbraw/zinc/76/60/86/389766086.db2.gz AKSAUSGBJCTLKY-ZDUSSCGKSA-N 1 0 278.352 0.882 50 0 CCAARO COc1ccc(CCNC(=O)N2CC[C@H]([NH3+])C2)c(OC)c1 ZINC000417346381 389811657 /nfs/dbraw/zinc/81/16/57/389811657.db2.gz ZEZZIBFPGSMUAW-LBPRGKRZSA-N 1 0 293.367 0.989 50 0 CCAARO COC(=O)c1cnc(N2CC[C@H]3CC[N@H+](C)C[C@H]32)nc1 ZINC000408028959 389820604 /nfs/dbraw/zinc/82/06/04/389820604.db2.gz VJGYULXRJZTMKO-ZYHUDNBSSA-N 1 0 276.340 0.794 50 0 CCAARO CC[NH+]1CCN(CC(=O)NCCn2cccc2)CC1 ZINC000487530676 390088096 /nfs/dbraw/zinc/08/80/96/390088096.db2.gz BZNFBHRBFCEPCD-UHFFFAOYSA-N 1 0 264.373 0.242 50 0 CCAARO Cc1cc(F)ccc1CCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000094956125 184903720 /nfs/dbraw/zinc/90/37/20/184903720.db2.gz AEKAVOHWUBCTKW-STQMWFEESA-N 1 0 266.316 0.516 50 0 CCAARO C=C1C(C(=O)OC[C@@H](C)O)[N+](=O)c2ccccc2N1O ZINC000526055751 390674124 /nfs/dbraw/zinc/67/41/24/390674124.db2.gz QBSCHOUVVWWNJY-MRVPVSSYSA-N 1 0 279.272 0.639 50 0 CCAARO CN1CCN(C(=O)N2CCc3ncncc3C2)CC1 ZINC000575606464 390843305 /nfs/dbraw/zinc/84/33/05/390843305.db2.gz KFFFRMYKFAVPOQ-UHFFFAOYSA-N 1 0 261.329 0.202 50 0 CCAARO CC(C)(C)c1csc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)n1 ZINC000236624535 130962931 /nfs/dbraw/zinc/96/29/31/130962931.db2.gz UDMDSLSWRJDNRD-RKDXNWHRSA-N 1 0 283.397 0.780 50 0 CCAARO Cc1cc(N2CC[N@@H+](C)[C@]3(C2)CCNC(=O)CC3)ncn1 ZINC000091535189 135071528 /nfs/dbraw/zinc/07/15/28/135071528.db2.gz ZRLUUEXLWKFBOF-HNNXBMFYSA-N 1 0 289.383 0.576 50 0 CCAARO CC[N@H+]1CCc2nnc([C@H]3CCN(C(C)=O)C3)n2CC1 ZINC000257174029 397439511 /nfs/dbraw/zinc/43/95/11/397439511.db2.gz BLMBKIUFVCMFSS-LBPRGKRZSA-N 1 0 277.372 0.492 50 0 CCAARO COc1ccccc1S(=O)(=O)NCCC[NH+](C)C ZINC000003328284 169879532 /nfs/dbraw/zinc/87/95/32/169879532.db2.gz BVFRQUQFZDBMEH-UHFFFAOYSA-N 1 0 272.370 0.925 50 0 CCAARO Cc1cc(C)cc(NC(=O)C(=O)NCC[NH+](C)C)c1 ZINC000004705208 170002291 /nfs/dbraw/zinc/00/22/91/170002291.db2.gz JXQJXZBVSPOAAF-UHFFFAOYSA-N 1 0 263.341 0.920 50 0 CCAARO NC(=[NH2+])SC[C@@H]1CN=C(N2CCOCC2)S1 ZINC000004965037 170046125 /nfs/dbraw/zinc/04/61/25/170046125.db2.gz MBUKRFNZQZHIRW-ZETCQYMHSA-N 1 0 260.388 0.417 50 0 CCAARO COC(=O)c1c(N)n(CC[NH3+])c2nc3ccccc3nc21 ZINC000005910191 170154661 /nfs/dbraw/zinc/15/46/61/170154661.db2.gz OQNYPTNVKWCACT-UHFFFAOYSA-N 1 0 285.307 0.912 50 0 CCAARO COc1cn(CC(N)=O)c(C[NH+]2CCC(C)CC2)cc1=O ZINC000008803651 170356343 /nfs/dbraw/zinc/35/63/43/170356343.db2.gz RINITAQOVZFABH-UHFFFAOYSA-N 1 0 293.367 0.574 50 0 CCAARO C[C@@H](Cn1cccn1)NC(=O)NCC[NH+]1CCCC1 ZINC000048331475 411655053 /nfs/dbraw/zinc/65/50/53/411655053.db2.gz RDKGTFXOQTUXQX-LBPRGKRZSA-N 1 0 265.361 0.667 50 0 CCAARO CN1CCN(C(=O)CCc2cccc(F)c2)[C@H](C[NH3+])C1 ZINC000170048578 411731892 /nfs/dbraw/zinc/73/18/92/411731892.db2.gz HDUKSJKHMRNPTO-CQSZACIVSA-N 1 0 279.359 0.860 50 0 CCAARO [NH3+][C@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CO ZINC000016697405 170709546 /nfs/dbraw/zinc/70/95/46/170709546.db2.gz YXCPNFNWSNFFFZ-NEPJUHHUSA-N 1 0 250.298 0.575 50 0 CCAARO O=S(=O)(CCN1CC[NH2+]CC1)c1ccccc1 ZINC000019850749 170897525 /nfs/dbraw/zinc/89/75/25/170897525.db2.gz TWLDIXBOMAAMPT-UHFFFAOYSA-N 1 0 254.355 0.366 50 0 CCAARO C[NH+](C)C1(C(=O)N2CC[C@H](O)C2)Cc2ccccc2C1 ZINC000020149431 171037623 /nfs/dbraw/zinc/03/76/23/171037623.db2.gz CLSKMPBJXVDSNF-AWEZNQCLSA-N 1 0 274.364 0.679 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)NC[C@@H]1CCC[NH2+]C1 ZINC000020255653 171109480 /nfs/dbraw/zinc/10/94/80/171109480.db2.gz XYZFADMBDHYPTG-SNVBAGLBSA-N 1 0 272.374 0.304 50 0 CCAARO CC[NH+](CC)CCNC(=O)c1nc2ccccc2c(=O)[nH]1 ZINC000020746047 171271875 /nfs/dbraw/zinc/27/18/75/171271875.db2.gz WXZJYAABZNXOSM-UHFFFAOYSA-N 1 0 288.351 0.995 50 0 CCAARO Cc1ccc(-n2nnnc2CN2CC[NH2+]CC2)cc1 ZINC000026422813 171483206 /nfs/dbraw/zinc/48/32/06/171483206.db2.gz BEHPXVDGHIHLDP-UHFFFAOYSA-N 1 0 258.329 0.376 50 0 CCAARO O=C(Nc1ccc(-n2cncn2)cc1)[C@@H]1C[NH2+]CCO1 ZINC000043716275 175104541 /nfs/dbraw/zinc/10/45/41/175104541.db2.gz OMGOTFCVVMSRHS-LBPRGKRZSA-N 1 0 273.296 0.194 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)NC(C)(C)C[NH3+] ZINC000050252263 175513748 /nfs/dbraw/zinc/51/37/48/175513748.db2.gz PXTALSJDZKYAFU-UHFFFAOYSA-N 1 0 260.363 0.053 50 0 CCAARO Cn1c(CCC(=O)N[C@@H]2CC[C@@H]([NH3+])C2)nc2cccnc21 ZINC000067965285 175803957 /nfs/dbraw/zinc/80/39/57/175803957.db2.gz FYHWGTWTOKOVCZ-GHMZBOCLSA-N 1 0 287.367 0.897 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]CCCS(=O)(=O)N(C)C)c1 ZINC000069520669 175836623 /nfs/dbraw/zinc/83/66/23/175836623.db2.gz GQPCIWYHUPCUCA-GFCCVEGCSA-N 1 0 288.417 0.451 50 0 CCAARO C[NH+](C)C[C@H](Cc1ccccc1)NC(=O)Cn1cncn1 ZINC000069617555 175843010 /nfs/dbraw/zinc/84/30/10/175843010.db2.gz NEKPHEVMWDAZPZ-AWEZNQCLSA-N 1 0 287.367 0.567 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCC[C@H](CNC(=O)C(C)(C)C)C1 ZINC000071903252 176295123 /nfs/dbraw/zinc/29/51/23/176295123.db2.gz FXUKGARABJSQOX-OLZOCXBDSA-N 1 0 286.416 0.868 50 0 CCAARO O=C(C[N@H+]1CCC[C@H]1CCCO)NCc1ccccn1 ZINC000071904883 176295655 /nfs/dbraw/zinc/29/56/55/176295655.db2.gz UGQNMZJWLGXOAY-AWEZNQCLSA-N 1 0 277.368 0.935 50 0 CCAARO CC[N@H+](CCCS(=O)(=O)NC)C[C@@H]1CCOC1 ZINC000071908295 176297109 /nfs/dbraw/zinc/29/71/09/176297109.db2.gz LVKQPYWBBDYLOB-NSHDSACASA-N 1 0 264.391 0.284 50 0 CCAARO O=C(C[N@H+](CC1CCCCC1)C1CC1)N1CCNC(=O)C1 ZINC000071954860 176304638 /nfs/dbraw/zinc/30/46/38/176304638.db2.gz SNKJNAMYPJUCPZ-UHFFFAOYSA-N 1 0 293.411 0.990 50 0 CCAARO C[C@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)c1cn[nH]n1 ZINC000072122451 176319981 /nfs/dbraw/zinc/31/99/81/176319981.db2.gz QQSVDWBFPQXCSM-LLVKDONJSA-N 1 0 285.351 0.981 50 0 CCAARO Cc1nc(CCNC(=O)C[C@@H]2COCC[NH2+]2)sc1C ZINC000072135274 176322137 /nfs/dbraw/zinc/32/21/37/176322137.db2.gz XFVASJIGDCALBE-LLVKDONJSA-N 1 0 283.397 0.797 50 0 CCAARO Cn1nnc(-c2ccc(C(=O)N[C@@H]3CC[C@@H]([NH3+])C3)cc2)n1 ZINC000072164203 176330756 /nfs/dbraw/zinc/33/07/56/176330756.db2.gz OADVCCIIVWBNIG-VXGBXAGGSA-N 1 0 286.339 0.487 50 0 CCAARO C[NH2+]CC(=O)N1CC[C@H](Cc2cccc(C(N)=O)c2)C1 ZINC000072164521 176330942 /nfs/dbraw/zinc/33/09/42/176330942.db2.gz NJUSDODIRQSHLQ-GFCCVEGCSA-N 1 0 275.352 0.396 50 0 CCAARO CCCCOCC(=O)N1CCO[C@]2(C1)C[NH2+]CCOC2 ZINC000072166742 176331672 /nfs/dbraw/zinc/33/16/72/176331672.db2.gz SRLPZBLKSDJKPH-AWEZNQCLSA-N 1 0 286.372 0.021 50 0 CCAARO O=C(Cn1ccnc1)N1CCC([N@@H+]2CCC[C@H](O)C2)CC1 ZINC000072168401 176332148 /nfs/dbraw/zinc/33/21/48/176332148.db2.gz JCLQHZWGNCJLSG-AWEZNQCLSA-N 1 0 292.383 0.331 50 0 CCAARO CN1CCO[C@@H](C[NH2+]C[C@H](O)COCc2ccco2)C1 ZINC000072254055 176350811 /nfs/dbraw/zinc/35/08/11/176350811.db2.gz ULJDXKXUQHIVLH-JSGCOSHPSA-N 1 0 284.356 0.077 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)[C@@H](C)COC ZINC000072300151 176364425 /nfs/dbraw/zinc/36/44/25/176364425.db2.gz WLONJBREIFQYTG-YNEHKIRRSA-N 1 0 290.429 0.910 50 0 CCAARO O=c1[nH]nc(CNC[C@@]2(O)CCC[NH2+]C2)c2ccccc12 ZINC000077424447 177265639 /nfs/dbraw/zinc/26/56/39/177265639.db2.gz MBYOBKQJPAATAR-OAHLLOKOSA-N 1 0 288.351 0.127 50 0 CCAARO O=C(CCOc1ccccc1)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077453119 177270269 /nfs/dbraw/zinc/27/02/69/177270269.db2.gz NGFSEXSEUPCKTR-CHWSQXEVSA-N 1 0 264.325 0.295 50 0 CCAARO C[C@@H](Cn1cccn1)CN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000077504804 177276015 /nfs/dbraw/zinc/27/60/15/177276015.db2.gz URVMYBVUYHDIPC-NSHDSACASA-N 1 0 291.355 0.193 50 0 CCAARO CS(=O)(=O)NCC1(C(F)(F)F)CC[NH2+]CC1 ZINC000685949098 545872691 /nfs/dbraw/zinc/87/26/91/545872691.db2.gz HVGAJIZREIWAQX-UHFFFAOYSA-N 1 0 260.281 0.468 50 0 CCAARO Nc1nc(CCC(=O)N2CC[C@H]3C[NH2+]C[C@H]32)cs1 ZINC000077487742 544466967 /nfs/dbraw/zinc/46/69/67/544466967.db2.gz FMVLLRPJLGSLSM-WCBMZHEXSA-N 1 0 266.370 0.478 50 0 CCAARO Cc1cnc(N2CC[C@@H]([NH+](C)C)C2)nc1-c1ncnn1C ZINC000082039316 544484067 /nfs/dbraw/zinc/48/40/67/544484067.db2.gz JGMYUXBLOAXJID-LLVKDONJSA-N 1 0 287.371 0.721 50 0 CCAARO c1ncn(CC[NH+]2CCC(OC[C@H]3CCCO3)CC2)n1 ZINC000083408768 544487224 /nfs/dbraw/zinc/48/72/24/544487224.db2.gz OIQBOFXHYGJBIF-CQSZACIVSA-N 1 0 280.372 0.938 50 0 CCAARO C[C@@H]([N@H+](C)Cc1cc(=O)n(C)c(=O)n1C)C(C)(C)C ZINC000032804080 260146081 /nfs/dbraw/zinc/14/60/81/260146081.db2.gz LDBULCIVTPSSMQ-SNVBAGLBSA-N 1 0 267.373 0.950 50 0 CCAARO CC1(C)[C@H](NC(=O)C2CC[NH2+]CC2)[C@@H]2CCO[C@@H]21 ZINC000170046736 276161849 /nfs/dbraw/zinc/16/18/49/276161849.db2.gz SANVZPFOOPDGFW-TUAOUCFPSA-N 1 0 252.358 0.916 50 0 CCAARO CCS(=O)(=O)c1ccc(C(=O)N2CC[NH2+]C[C@H]2C)cc1 ZINC000124490803 276393294 /nfs/dbraw/zinc/39/32/94/276393294.db2.gz LUDIESGNOSOCKO-LLVKDONJSA-N 1 0 296.392 0.914 50 0 CCAARO CN1CC[C@@]2(CN(Cc3ncc[nH]3)CC[N@@H+]2C)CCC1=O ZINC000091738348 277109763 /nfs/dbraw/zinc/10/97/63/277109763.db2.gz WKGUTGXTRZZGEH-OAHLLOKOSA-N 1 0 291.399 0.538 50 0 CCAARO CN1CCc2c(sc3ncn([C@H]4CC[NH2+]C4)c(=O)c32)C1 ZINC000043102988 277187374 /nfs/dbraw/zinc/18/73/74/277187374.db2.gz BVECBMXBYXTHQF-VIFPVBQESA-N 1 0 290.392 0.980 50 0 CCAARO CC(C)(F)C(=O)N1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000236773155 277305403 /nfs/dbraw/zinc/30/54/03/277305403.db2.gz CAUCBCSJZVILQU-NWDGAFQWSA-N 1 0 299.390 0.841 50 0 CCAARO CC(=O)NC(C)(C)C(=O)N1C[C@H]([NH3+])[C@@H](C2CC2)C1 ZINC000091535370 278078198 /nfs/dbraw/zinc/07/81/98/278078198.db2.gz WLOJNFSBKVIQIH-MNOVXSKESA-N 1 0 253.346 0.097 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+][C@H](C)C(=O)NCC(F)(F)F ZINC000069349829 278221995 /nfs/dbraw/zinc/22/19/95/278221995.db2.gz XGRHBMJVALNUIB-RKDXNWHRSA-N 1 0 278.278 0.928 50 0 CCAARO CC(C)(C)OC(=O)N1CC2(C1)C[C@@H]([NH3+])CS2(=O)=O ZINC000215869112 278380417 /nfs/dbraw/zinc/38/04/17/278380417.db2.gz HIXKKZAKBLIEPB-MRVPVSSYSA-N 1 0 276.358 0.122 50 0 CCAARO CC[C@@H](C)[C@@H]([NH3+])C(=O)N1CCOC2(CCOCC2)C1 ZINC000182590805 280116430 /nfs/dbraw/zinc/11/64/30/280116430.db2.gz HJXIAZWYFGXWTQ-VXGBXAGGSA-N 1 0 270.373 0.768 50 0 CCAARO CC(C)[C@H](C(=O)N1CCN(C[C@@H](C)O)CC1)[NH+]1CCCC1 ZINC000069876104 280151186 /nfs/dbraw/zinc/15/11/86/280151186.db2.gz VFPXNEVFYQHSEG-HUUCEWRRSA-N 1 0 297.443 0.632 50 0 CCAARO Cc1ccccc1N1CCC[N@H+](C[C@H](O)CO)CC1 ZINC000065396275 281346784 /nfs/dbraw/zinc/34/67/84/281346784.db2.gz FHOLTLKWIPYBKB-AWEZNQCLSA-N 1 0 264.369 0.860 50 0 CCAARO C[N@@H+]1CC[C@@H](NC(=O)CC(N)=O)[C@H]1c1ccccc1 ZINC000270618344 290133675 /nfs/dbraw/zinc/13/36/75/290133675.db2.gz GSKKMWGKERMKIR-BXUZGUMPSA-N 1 0 261.325 0.423 50 0 CCAARO C[C@H]1CCCN(C(=O)c2cc(C(N)=O)cn2C)[C@H]1C[NH3+] ZINC000237711547 290432697 /nfs/dbraw/zinc/43/26/97/290432697.db2.gz FKNFLRAIFHDWTR-CABZTGNLSA-N 1 0 278.356 0.323 50 0 CCAARO COC[C@H](O)C[N@@H+]1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000128437485 293178349 /nfs/dbraw/zinc/17/83/49/293178349.db2.gz ARFIJRVYEGRWSS-BNOWGMLFSA-N 1 0 282.384 0.469 50 0 CCAARO Cc1ccn2c(c1)ncc(C(=O)N1CCC[C@H]([NH3+])C1)c2=O ZINC000157821449 302260399 /nfs/dbraw/zinc/26/03/99/302260399.db2.gz WOFRKSJIAPYPDS-NSHDSACASA-N 1 0 286.335 0.566 50 0 CCAARO COCCN(C)CC(=O)N1CCCC2(CC[NH2+]CC2)CC1 ZINC000534583456 328312739 /nfs/dbraw/zinc/31/27/39/328312739.db2.gz ZJZHXQFQKXOZMV-UHFFFAOYSA-N 1 0 297.443 0.947 50 0 CCAARO CN1CCC[N@H+](CCC(=O)[O-])CC12CC[NH2+]CC2 ZINC000534587898 328316383 /nfs/dbraw/zinc/31/63/83/328316383.db2.gz RVGPELSJLFDMFU-UHFFFAOYSA-N 1 0 255.362 0.221 50 0 CCAARO CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CCc1[nH]nc(C)c1C ZINC000534591602 328318409 /nfs/dbraw/zinc/31/84/09/328318409.db2.gz GHSSYULSECQOTG-STQMWFEESA-N 1 0 280.372 0.404 50 0 CCAARO Cc1cc(Cl)ccc1C(=O)N[C@@H]1C[NH2+]C[C@H]1O ZINC000534589468 328317306 /nfs/dbraw/zinc/31/73/06/328317306.db2.gz AJPMYDFBFYSCMM-GHMZBOCLSA-N 1 0 254.717 0.711 50 0 CCAARO CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CCCc1cn[nH]c1 ZINC000534653097 328338203 /nfs/dbraw/zinc/33/82/03/328338203.db2.gz IKRCAWBSMCTTCE-RYUDHWBXSA-N 1 0 266.345 0.178 50 0 CCAARO CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1ccncc1Cl ZINC000534659075 328342006 /nfs/dbraw/zinc/34/20/06/328342006.db2.gz JGNKGNPRYHSUKE-QWRGUYRKSA-N 1 0 269.732 0.794 50 0 CCAARO CCCn1nccc1S(=O)(=O)NC[C@@H]1CCC[NH2+]C1 ZINC000534657443 328340774 /nfs/dbraw/zinc/34/07/74/328340774.db2.gz FIPUYYVAVVXRIF-LLVKDONJSA-N 1 0 286.401 0.571 50 0 CCAARO [NH3+][C@H]1CCCN(S(=O)(=O)CCOc2ccccc2)C1 ZINC000534669739 328346996 /nfs/dbraw/zinc/34/69/96/328346996.db2.gz QNCQAMUNZMDVPC-LBPRGKRZSA-N 1 0 284.381 0.818 50 0 CCAARO COc1ccc2c(c1)C(=O)N(CC[NH+](C)C)CC(=O)N2 ZINC000534662622 328350316 /nfs/dbraw/zinc/35/03/16/328350316.db2.gz NORVICOZILIUJN-UHFFFAOYSA-N 1 0 277.324 0.651 50 0 CCAARO CCCn1nccc1S(=O)(=O)N1CCC([NH3+])CC1 ZINC000534664010 328351558 /nfs/dbraw/zinc/35/15/58/328351558.db2.gz UMJBSXHFBRYZHX-UHFFFAOYSA-N 1 0 272.374 0.405 50 0 CCAARO O=C(NC[C@@H]1CCCc2ccccc21)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000269214294 330067968 /nfs/dbraw/zinc/06/79/68/330067968.db2.gz CYNFSSNDNZDFCD-GUTXKFCHSA-N 1 0 274.364 0.946 50 0 CCAARO Cc1cc(C(=O)N2CC[NH2+][C@H](C)C2)c2cnn(C)c2n1 ZINC000188453986 534044137 /nfs/dbraw/zinc/04/41/37/534044137.db2.gz OFEXBSUJRJJEIR-SNVBAGLBSA-N 1 0 273.340 0.711 50 0 CCAARO CC(C)(C)c1csc(CCNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)n1 ZINC000236620790 519077371 /nfs/dbraw/zinc/07/73/71/519077371.db2.gz INZBTFBHOFQLBX-ZJUUUORDSA-N 1 0 297.424 0.822 50 0 CCAARO CCc1nc(NC(=O)[C@H]2C[C@@H](O)C[NH2+]2)sc1C ZINC000049184658 522403425 /nfs/dbraw/zinc/40/34/25/522403425.db2.gz HMGNNHHMWHPDPI-VXNVDRBHSA-N 1 0 255.343 0.675 50 0 CCAARO C[C@@H](C(=O)N1CCC[C@H](C(=O)NCC2CC2)C1)[NH+](C)C ZINC000584907697 545102458 /nfs/dbraw/zinc/10/24/58/545102458.db2.gz IZKRPWGZVVBMJG-AAEUAGOBSA-N 1 0 281.400 0.701 50 0 CCAARO Cc1cc2n(n1)C[C@H](C[NH2+]CCc1cnn(C)c1)CN2 ZINC000058305878 525664373 /nfs/dbraw/zinc/66/43/73/525664373.db2.gz RTJUKPQUCCEFKI-CYBMUJFWSA-N 1 0 274.372 0.799 50 0 CCAARO CC[NH2+][C@H](C)CNC(=O)N[C@H]1C[C@H]2CCCCN2C1=O ZINC000418283396 528416608 /nfs/dbraw/zinc/41/66/08/528416608.db2.gz ROGDPSPZWQIUHX-UTUOFQBUSA-N 1 0 282.388 0.437 50 0 CCAARO CC(C)(CN1CCOCC1)C[N@@H+]1CCCNC(=O)C1 ZINC000670447970 545235656 /nfs/dbraw/zinc/23/56/56/545235656.db2.gz URLHEVAREKMTLW-UHFFFAOYSA-N 1 0 269.389 0.167 50 0 CCAARO O=C(Cn1cccc1)NCC[N@H+]1CCCC[C@@H]1CO ZINC000670435763 545234669 /nfs/dbraw/zinc/23/46/69/545234669.db2.gz KVPPVNLNGWCWCP-CYBMUJFWSA-N 1 0 265.357 0.451 50 0 CCAARO NC(=O)c1cccnc1NCC[N@@H+]1CCC[C@@H](CO)C1 ZINC000670440177 545235209 /nfs/dbraw/zinc/23/52/09/545235209.db2.gz ZURYULRYYNUOPB-LLVKDONJSA-N 1 0 278.356 0.297 50 0 CCAARO Cc1cc(C)n(C[C@H](C)[NH2+]CCc2nc(N)cc(=O)[nH]2)n1 ZINC000670442358 545235376 /nfs/dbraw/zinc/23/53/76/545235376.db2.gz ZPJCHDBEBWXBJP-JTQLQIEISA-N 1 0 290.371 0.799 50 0 CCAARO Cc1nonc1CN1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000670450038 545235860 /nfs/dbraw/zinc/23/58/60/545235860.db2.gz BENZMJBQUKDJOJ-STQMWFEESA-N 1 0 266.345 0.409 50 0 CCAARO CN(C)C1=NC2(CC[NH+](C[C@@H]3CCCOC3)CC2)C(=O)N1 ZINC000670450013 545235967 /nfs/dbraw/zinc/23/59/67/545235967.db2.gz BYFKVURMPBWCIG-LBPRGKRZSA-N 1 0 294.399 0.295 50 0 CCAARO COc1ncc(NC(=O)C2CC[NH2+]CC2)cc1C(N)=O ZINC000237183556 537140403 /nfs/dbraw/zinc/14/04/03/537140403.db2.gz YKRDVMTTYZTWPT-UHFFFAOYSA-N 1 0 278.312 0.127 50 0 CCAARO CNC(=O)C1CC[NH+](CC(=O)N2CCC[C@H](C)C2)CC1 ZINC000012334522 570386237 /nfs/dbraw/zinc/38/62/37/570386237.db2.gz FLROTMVDXNCVTB-LBPRGKRZSA-N 1 0 281.400 0.703 50 0 CCAARO CC[C@H]1C[N@H+](C)CCN1C(=O)Cc1cnn(C)c1 ZINC000585085997 581630356 /nfs/dbraw/zinc/63/03/56/581630356.db2.gz SEELMMVRXFUCQY-LBPRGKRZSA-N 1 0 250.346 0.515 50 0 CCAARO CCCCNC(=O)[C@H](C)[N@@H+]1CC[C@](O)(Cn2ccnn2)C1 ZINC000585081585 581888781 /nfs/dbraw/zinc/88/87/81/581888781.db2.gz SWEIXEUKSCLNTN-GXTWGEPZSA-N 1 0 295.387 0.020 50 0 CCAARO CCCS(=O)(=O)N(CC[NH+](C)C)C[C@H]1CCCO1 ZINC000952976668 614964047 /nfs/dbraw/zinc/96/40/47/614964047.db2.gz XMTWSBSJTDNUGF-GFCCVEGCSA-N 1 0 278.418 0.769 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCCN(S(=O)(=O)c2cccnc2)C1 ZINC000864097248 615937193 /nfs/dbraw/zinc/93/71/93/615937193.db2.gz QYRPUHZRBILMSE-ZDUSSCGKSA-N 1 0 299.396 0.159 50 0 CCAARO CC(C)C[N@@H+]1CCN(Cc2cnn(C)c2)C[C@H]1CCO ZINC000106974496 631275429 /nfs/dbraw/zinc/27/54/29/631275429.db2.gz KOBQTQNFACRKIT-OAHLLOKOSA-N 1 0 280.416 0.945 50 0 CCAARO C[C@@H]1CC[NH2+][C@H](C)[C@@H]1NC(=O)/C=C\c1cncn1C ZINC000888096671 631290490 /nfs/dbraw/zinc/29/04/90/631290490.db2.gz NYKOPPSRTWSQBF-RNXOSOPCSA-N 1 0 262.357 0.936 50 0 CCAARO CC[N@@H+]1CCC[C@@H](NC(=O)c2c(OC)ncnc2OC)C1 ZINC000171808374 637145851 /nfs/dbraw/zinc/14/58/51/637145851.db2.gz JMAYMPLBCMXUPH-SNVBAGLBSA-N 1 0 294.355 0.708 50 0 CCAARO CCC[N@@H+]1CCCN(C(=O)[C@@H]2CC(=O)N(C3CC3)C2)CC1 ZINC000019113931 650991618 /nfs/dbraw/zinc/99/16/18/650991618.db2.gz JNARQXHSXYTEHA-CYBMUJFWSA-N 1 0 293.411 0.942 50 0 CCAARO Cc1cc(C)nc(CN(C)C(=O)[C@@H]([NH3+])Cc2cnc[nH]2)c1 ZINC000952972320 649613654 /nfs/dbraw/zinc/61/36/54/649613654.db2.gz UJLFCHQBPYSQQG-AWEZNQCLSA-N 1 0 287.367 0.950 50 0 CCAARO COCCN1CCCn2nc([C@@H]3CCC[NH2+]C3)cc2C1=O ZINC000675018510 811835724 /nfs/dbraw/zinc/83/57/24/811835724.db2.gz SMIPTFWGCBJJIX-GFCCVEGCSA-N 1 0 292.383 0.842 50 0 CCAARO CCCCNC(=O)[C@H](C)N1CN(CC[NH+](C)C)C(=O)[C@H]1C ZINC000585116461 812633609 /nfs/dbraw/zinc/63/36/09/812633609.db2.gz XGAISKQLEQOCJT-QWHCGFSZSA-N 1 0 298.431 0.343 50 0 CCAARO Cn1cnnc1CSc1nnc(C2CC[NH2+]CC2)n1C ZINC000426383165 812763982 /nfs/dbraw/zinc/76/39/82/812763982.db2.gz VNFQTKYVWZSMLX-UHFFFAOYSA-N 1 0 293.400 0.703 50 0 CCAARO O=C([O-])c1n[nH]cc1C[NH+]1CCC2(CC1)C[NH2+]CCO2 ZINC000426622869 812928218 /nfs/dbraw/zinc/92/82/18/812928218.db2.gz BGZNBHQRWHZDHK-UHFFFAOYSA-N 1 0 280.328 0.062 50 0 CCAARO CC(C)n1cnnc1CSc1nnc(C[NH3+])n1C ZINC000426720050 812985716 /nfs/dbraw/zinc/98/57/16/812985716.db2.gz ZKZPANKGZSGUDH-UHFFFAOYSA-N 1 0 267.362 0.739 50 0 CCAARO CC(=O)NCC1CC[NH+](CCn2cnnc2)CC1 ZINC000820581085 821446568 /nfs/dbraw/zinc/44/65/68/821446568.db2.gz DJWGJTIJXLSVOP-UHFFFAOYSA-N 1 0 251.334 0.126 50 0 CCAARO CC1CCN(S(=O)(=O)N2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)CC1 ZINC000822425706 821481829 /nfs/dbraw/zinc/48/18/29/821481829.db2.gz HJCFFFTWDUZHEA-KPWCQOOUSA-N 1 0 299.440 0.645 50 0 CCAARO CCOC(=O)N1CCC([NH2+][C@H]2CN(C)C[C@@H]2OC)CC1 ZINC000823241642 821511423 /nfs/dbraw/zinc/51/14/23/821511423.db2.gz YKZNZFANURWKIG-STQMWFEESA-N 1 0 285.388 0.526 50 0 CCAARO C[NH+](C)[C@@H]1C[C@H]2C(=O)N[C@@H](c3ccccc3)C(=O)N2C1 ZINC000823727389 821536182 /nfs/dbraw/zinc/53/61/82/821536182.db2.gz RTWDZHRMNCHFBH-AGIUHOORSA-N 1 0 273.336 0.389 50 0 CCAARO CN(C[C@H]1CCC[N@@H+]1C)C(=O)CCCN1CCOCC1 ZINC000823771483 821536916 /nfs/dbraw/zinc/53/69/16/821536916.db2.gz SHGRXUPLZXEIDO-CQSZACIVSA-N 1 0 283.416 0.651 50 0 CCAARO C[N@@H+]1CCC[C@H]1C(=O)NCCc1csc(N)n1 ZINC000823783449 821540337 /nfs/dbraw/zinc/54/03/37/821540337.db2.gz UVZMLSMVZWYDEL-VIFPVBQESA-N 1 0 254.359 0.478 50 0 CCAARO Cc1ccc(O)c(CN2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)n1 ZINC000825166300 821648650 /nfs/dbraw/zinc/64/86/50/821648650.db2.gz URLYMSWJQKOMRP-ZFWWWQNUSA-N 1 0 277.368 0.737 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)[C@@H](C)N1CCCC1=O ZINC000827635951 821685766 /nfs/dbraw/zinc/68/57/66/821685766.db2.gz SBMVRGXTMDWKJJ-GFCCVEGCSA-N 1 0 290.367 0.351 50 0 CCAARO O=C(CN1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12)Nc1cnccn1 ZINC000828084345 821728675 /nfs/dbraw/zinc/72/86/75/821728675.db2.gz SVHZUIRBCHCOIU-BKUVIOGVSA-N 1 0 273.340 0.097 50 0 CCAARO C[C@@H](C[NH+]1CCCC1)C(=O)N1CCCNC(=O)C1 ZINC000828308671 821757966 /nfs/dbraw/zinc/75/79/66/821757966.db2.gz CPYHEKWQTPDUCS-NSHDSACASA-N 1 0 253.346 0.067 50 0 CCAARO C[C@H](Cn1ccnc1)[NH2+]CCN1CCC(CO)CC1 ZINC000828719500 821813342 /nfs/dbraw/zinc/81/33/42/821813342.db2.gz DKKSUZFTMSDHMT-CYBMUJFWSA-N 1 0 266.389 0.566 50 0 CCAARO O=c1ccncn1CC1CC[NH+]([C@@H]2CC[C@H]2O)CC1 ZINC000585636860 840933301 /nfs/dbraw/zinc/93/33/01/840933301.db2.gz OEZMFHZWRQYYOP-CHWSQXEVSA-N 1 0 263.341 0.479 50 0 CCAARO CO[C@H]1COC[C@@H]1Nc1cc(C)[nH+]c(N2CCOCC2)n1 ZINC000952860337 841571963 /nfs/dbraw/zinc/57/19/63/841571963.db2.gz MPHZBWOWPIKPAF-RYUDHWBXSA-N 1 0 294.355 0.447 50 0 CCAARO O=C(N[C@@H]1CCOC[C@@H]1[NH+]1CCCC1)O[C@@H]1CCOC1 ZINC000952877540 841580473 /nfs/dbraw/zinc/58/04/73/841580473.db2.gz QXMHHQQHZNEMHI-UPJWGTAASA-N 1 0 284.356 0.755 50 0 CCAARO Cn1nccc1CCC(=O)N1CCOC[C@@H](C[NH+](C)C)C1 ZINC000426379611 282128798 /nfs/dbraw/zinc/12/87/98/282128798.db2.gz DDXJGVVERAUTAX-ZDUSSCGKSA-N 1 0 294.399 0.389 50 0 CCAARO C[NH+](C)CCn1nnnc1S[C@@H]1CCCC[C@H]1O ZINC000093903850 349557465 /nfs/dbraw/zinc/55/74/65/349557465.db2.gz NBSULBCVOPYHAA-NXEZZACHSA-N 1 0 271.390 0.630 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)Cc1cccc(F)c1F ZINC000094713489 349573295 /nfs/dbraw/zinc/57/32/95/349573295.db2.gz FPXXZYNOFIYXJN-MNOVXSKESA-N 1 0 270.279 0.610 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)Cc2ccc(F)c(F)c2)CCO1 ZINC000095045442 349584169 /nfs/dbraw/zinc/58/41/69/349584169.db2.gz XRGPZAXZQTZRGB-JTQLQIEISA-N 1 0 270.279 0.693 50 0 CCAARO Cc1ccnc(N2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)n1 ZINC000095359877 349603183 /nfs/dbraw/zinc/60/31/83/349603183.db2.gz ASGZRRURXCQUOC-STQMWFEESA-N 1 0 262.357 0.820 50 0 CCAARO O=C(NCCOCCO)c1ccc([C@@H]2CCC[NH2+]C2)cc1 ZINC000095371586 349603962 /nfs/dbraw/zinc/60/39/62/349603962.db2.gz DEOZZCBNWXDFED-OAHLLOKOSA-N 1 0 292.379 0.892 50 0 CCAARO Cc1nonc1OCCn1cc([C@@H]2CCC[NH2+]C2)nn1 ZINC000095386071 349605939 /nfs/dbraw/zinc/60/59/39/349605939.db2.gz AKCMSJDCXYTPDX-SNVBAGLBSA-N 1 0 278.316 0.516 50 0 CCAARO CCO[C@@H]1C[C@H](O)C12CC[NH+](CC(=O)N1CCCC1)CC2 ZINC000095401043 349607977 /nfs/dbraw/zinc/60/79/77/349607977.db2.gz XTUFVNGNBUDOPI-UONOGXRCSA-N 1 0 296.411 0.861 50 0 CCAARO CCCS(=O)(=O)CC[NH2+]C1(C(N)=O)CCCCC1 ZINC000095432240 349609910 /nfs/dbraw/zinc/60/99/10/349609910.db2.gz OULCUPKNTTUQPD-UHFFFAOYSA-N 1 0 276.402 0.589 50 0 CCAARO CCC([NH3+])(CC)CNS(=O)(=O)c1cccnc1 ZINC000095431203 349610031 /nfs/dbraw/zinc/61/00/31/349610031.db2.gz UYSPCIVAXFARQE-UHFFFAOYSA-N 1 0 257.359 0.877 50 0 CCAARO C[N@H+](CCC(=O)N1CCOCC1)CCc1nccs1 ZINC000095435442 349610803 /nfs/dbraw/zinc/61/08/03/349610803.db2.gz KRZQSKXDGOLNEQ-UHFFFAOYSA-N 1 0 283.397 0.866 50 0 CCAARO Cc1cscc1C(=O)N1CCN(C)C[C@@H]1C[NH3+] ZINC000095965265 349615371 /nfs/dbraw/zinc/61/53/71/349615371.db2.gz HRZNYZGFIQKGNX-JTQLQIEISA-N 1 0 253.371 0.771 50 0 CCAARO CCS(=O)(=O)NCC[NH2+][C@@H](C)[C@@H]1CCCO1 ZINC000097108733 349628616 /nfs/dbraw/zinc/62/86/16/349628616.db2.gz VDTRFPUJQLGLGA-UWVGGRQHSA-N 1 0 250.364 0.083 50 0 CCAARO Cc1c(C[N@H+](C)CC2(CO)CCOCC2)cnn1C ZINC000097117136 349628666 /nfs/dbraw/zinc/62/86/66/349628666.db2.gz UGHBATREXZGAQA-UHFFFAOYSA-N 1 0 267.373 0.949 50 0 CCAARO [NH3+]C1(CC(=O)N2CCN(C3CC3)C(=O)C2)CCC1 ZINC000097229045 349636119 /nfs/dbraw/zinc/63/61/19/349636119.db2.gz YPDJJAGHWUCEKJ-UHFFFAOYSA-N 1 0 251.330 0.091 50 0 CCAARO C[NH+](C)CCN1CCN(c2ccc(Cl)cn2)C[C@H](O)C1 ZINC000097346730 349639054 /nfs/dbraw/zinc/63/90/54/349639054.db2.gz HPYMKGYGPYQAHG-CYBMUJFWSA-N 1 0 298.818 0.780 50 0 CCAARO CCCC[N@@H+]1CCN(C(=O)Cn2ccnc2)C[C@H](O)C1 ZINC000097553228 349643415 /nfs/dbraw/zinc/64/34/15/349643415.db2.gz AIPCNQVCNWEPPQ-CYBMUJFWSA-N 1 0 280.372 0.188 50 0 CCAARO CCCn1ccnc1CN1CCO[C@H](CC[NH3+])C1 ZINC000097632103 349644767 /nfs/dbraw/zinc/64/47/67/349644767.db2.gz NPDPYQLPPUMRJH-GFCCVEGCSA-N 1 0 252.362 0.843 50 0 CCAARO CNc1nc(N2CC[N@H+](C)[C@@H](CCO)C2)nc2c1CCC2 ZINC000106944010 349735988 /nfs/dbraw/zinc/73/59/88/349735988.db2.gz FSZILWGVNHMJIN-NSHDSACASA-N 1 0 291.399 0.510 50 0 CCAARO c1cnnc(NC[C@@H]2C[N@H+](C[C@H]3CCOC3)CCO2)c1 ZINC000107141268 349736179 /nfs/dbraw/zinc/73/61/79/349736179.db2.gz JUJWGPRFHCYFFI-CHWSQXEVSA-N 1 0 278.356 0.626 50 0 CCAARO CN(C[C@@H]1C[N@H+](C[C@H]2CCOC2)CCO1)c1cccnn1 ZINC000107353930 349737039 /nfs/dbraw/zinc/73/70/39/349737039.db2.gz LVUWHKZBLCJIBS-ZIAGYGMSSA-N 1 0 292.383 0.650 50 0 CCAARO O=C(N[C@@H]1CC[N@@H+]2CCCC[C@H]12)[C@@H]1CCS(=O)(=O)C1 ZINC000106079183 349730145 /nfs/dbraw/zinc/73/01/45/349730145.db2.gz ZTDOFYWIYYORKQ-IJLUTSLNSA-N 1 0 286.397 0.164 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)[C@@H]2CCOc3ccccc32)CCO1 ZINC000111184194 349767036 /nfs/dbraw/zinc/76/70/36/349767036.db2.gz VCIBECYRKVTFEG-WCQYABFASA-N 1 0 276.336 0.739 50 0 CCAARO COC(=O)c1ccc(CN2CC[C@H]3OCC[NH2+][C@H]3C2)nc1 ZINC000403991526 290765476 /nfs/dbraw/zinc/76/54/76/290765476.db2.gz JHBHASXQJULOKY-UONOGXRCSA-N 1 0 291.351 0.431 50 0 CCAARO COCC[NH+]1CCC(NC(=O)c2cccn(C)c2=O)CC1 ZINC000085467879 179073698 /nfs/dbraw/zinc/07/36/98/179073698.db2.gz GCSVKKGCZHKYGT-UHFFFAOYSA-N 1 0 293.367 0.226 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2CCN(C)C(=O)C2)C[C@@H]1[NH+](C)C ZINC000257366170 137005416 /nfs/dbraw/zinc/00/54/16/137005416.db2.gz METNMEBSJJKENI-WOPDTQHZSA-N 1 0 267.373 0.263 50 0 CCAARO COC[C@]1(CNc2ccnc(N(C)C)n2)CCC[NH2+]1 ZINC000261587520 137010590 /nfs/dbraw/zinc/01/05/90/137010590.db2.gz JNHSUFNSVQZWOK-CYBMUJFWSA-N 1 0 265.361 0.723 50 0 CCAARO CC(C)[NH2+]C[C@@H](O)COc1ccc(CC(N)=O)cc1 ZINC000000014007 347936568 /nfs/dbraw/zinc/93/65/68/347936568.db2.gz METKIMKYRPQLGS-GFCCVEGCSA-N 1 0 266.341 0.452 50 0 fda CCAARO CC1CC[NH+](C[C@H](O)CN2C(=O)NC(C)(C)C2=O)CC1 ZINC000000787186 347951618 /nfs/dbraw/zinc/95/16/18/347951618.db2.gz VZRHVKVZLPIBBS-NSHDSACASA-N 1 0 283.372 0.410 50 0 CCAARO COC(=O)[C@H]1C[C@H]([NH3+])CN1C(=O)OCc1ccccc1 ZINC000002382488 347967310 /nfs/dbraw/zinc/96/73/10/347967310.db2.gz DMYAHNRIJNKMAH-NWDGAFQWSA-N 1 0 278.308 0.898 50 0 CCAARO O=C1CC[C@@]2(O)[C@H]3Cc4ccc(O)c5c4[C@@]2(CC[NH2+]3)[C@H]1O5 ZINC000002522694 347968338 /nfs/dbraw/zinc/96/83/38/347968338.db2.gz HLMSIZPQBSYUNL-IPOQPSJVSA-N 1 0 287.315 0.403 50 0 world CCAARO Cc1cnn(CCCNC(=S)NCCC[NH+](C)C)c1 ZINC000002790351 347972877 /nfs/dbraw/zinc/97/28/77/347972877.db2.gz JEWADQPMFXIYKY-UHFFFAOYSA-N 1 0 283.445 0.997 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)Nc1ccccc1F ZINC000002850792 347973911 /nfs/dbraw/zinc/97/39/11/347973911.db2.gz XHEJVXBUEAGEOQ-UHFFFAOYSA-N 1 0 267.304 0.832 50 0 CCAARO COc1ccc(NC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000002851392 347973995 /nfs/dbraw/zinc/97/39/95/347973995.db2.gz FMTTYMKCZDGGAZ-UHFFFAOYSA-N 1 0 279.340 0.702 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)NCC(C)C ZINC000004689047 348000378 /nfs/dbraw/zinc/00/03/78/348000378.db2.gz KWYZBVJPGJEZEK-NSHDSACASA-N 1 0 255.362 0.359 50 0 CCAARO CC(C)N(CC[NH2+][C@@H]1CCS(=O)(=O)C1)C(C)C ZINC000019803685 348070683 /nfs/dbraw/zinc/07/06/83/348070683.db2.gz SNPWZMCAOWAXOA-GFCCVEGCSA-N 1 0 262.419 0.882 50 0 CCAARO C[C@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+]1CCCC1 ZINC000016445206 348048084 /nfs/dbraw/zinc/04/80/84/348048084.db2.gz IAOUIXDLCCILQW-SNVBAGLBSA-N 1 0 297.380 0.757 50 0 CCAARO O=C(NCCN1CC[NH2+]CC1)c1cc2ccccc2[nH]1 ZINC000019360932 348059705 /nfs/dbraw/zinc/05/97/05/348059705.db2.gz AAIVITOVJTVMAM-UHFFFAOYSA-N 1 0 272.352 0.803 50 0 CCAARO CC(C)[C@](O)(C(=O)O[C@@H]1CC[N@@H+]2CCC[C@@H]12)[C@H](C)O ZINC000022034215 348081367 /nfs/dbraw/zinc/08/13/67/348081367.db2.gz JMQIGMSZSFQWEH-CIQGVGRVSA-N 1 0 271.357 0.534 50 0 CCAARO C[NH+]1CCN(CCn2cnc3c(F)cccc3c2=O)CC1 ZINC000032508965 348134375 /nfs/dbraw/zinc/13/43/75/348134375.db2.gz SFVKJOHLGGWDDW-UHFFFAOYSA-N 1 0 290.342 0.783 50 0 CCAARO C[NH+](C)CCNC(=O)[C@@H]1CC(=O)N(c2cccc(F)c2)C1 ZINC000034916204 348151928 /nfs/dbraw/zinc/15/19/28/348151928.db2.gz SDEWTYUTIVSJEP-LLVKDONJSA-N 1 0 293.342 0.856 50 0 CCAARO C[NH+](C)CC1CCN(C(=O)[C@H]2CSCN2)CC1 ZINC000037826065 348211585 /nfs/dbraw/zinc/21/15/85/348211585.db2.gz HNCIJEBJMLIGAU-LLVKDONJSA-N 1 0 257.403 0.449 50 0 CCAARO O=C(C[N@H+]1CCCC[C@H]1CCO)N1CCOCC1 ZINC000049801109 348459126 /nfs/dbraw/zinc/45/91/26/348459126.db2.gz HMUBFTSQSGLXQV-LBPRGKRZSA-N 1 0 256.346 0.082 50 0 CCAARO COc1ccc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)cc1C ZINC000050242073 348471234 /nfs/dbraw/zinc/47/12/34/348471234.db2.gz KFQHWPPDXBHDEM-SNVBAGLBSA-N 1 0 270.354 0.725 50 0 CCAARO [NH3+][C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2F)C1 ZINC000050241751 348471271 /nfs/dbraw/zinc/47/12/71/348471271.db2.gz HDBPSXWOXNQNIZ-MRVPVSSYSA-N 1 0 262.281 0.687 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)N(C)[C@H]1CC[NH2+]C1 ZINC000050252966 348471938 /nfs/dbraw/zinc/47/19/38/348471938.db2.gz JMTLRODRSOEMKA-JTQLQIEISA-N 1 0 272.374 0.019 50 0 CCAARO Cn1ncc2c1ncnc2NC[C@H](O)C[NH+]1CCCCC1 ZINC000052131479 348505899 /nfs/dbraw/zinc/50/58/99/348505899.db2.gz KGQDDNAZEUMNIE-NSHDSACASA-N 1 0 290.371 0.622 50 0 CCAARO Cn1ccc(C(=O)NC[C@H](C2CC2)[NH+](C)C)cc1=O ZINC000055719629 348580394 /nfs/dbraw/zinc/58/03/94/348580394.db2.gz ZMYRYIDCMMXNEM-GFCCVEGCSA-N 1 0 263.341 0.455 50 0 CCAARO Cc1nc2c(nc(N)nc2NCC[NH+]2CCCC2)n1C ZINC000057279129 348605651 /nfs/dbraw/zinc/60/56/51/348605651.db2.gz WRLURHVZKHRUOK-UHFFFAOYSA-N 1 0 275.360 0.762 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)[C@@H]1CCC(=O)N1)c1cccs1 ZINC000065437644 348716554 /nfs/dbraw/zinc/71/65/54/348716554.db2.gz FYCVSAAGZGDOEU-VHSXEESVSA-N 1 0 281.381 0.746 50 0 CCAARO C[C@@H]1CCCCN1C(=O)CN1CC[NH+](CC(C)(C)O)CC1 ZINC000065515155 348719594 /nfs/dbraw/zinc/71/95/94/348719594.db2.gz ALKTVRNLTFTMFD-CQSZACIVSA-N 1 0 297.443 0.776 50 0 CCAARO [NH3+]Cc1ccc(C(=O)N2CC[C@H](N3CCOCC3)C2)cc1 ZINC000062975631 348674538 /nfs/dbraw/zinc/67/45/38/348674538.db2.gz HTIHTOLHRKLDRU-HNNXBMFYSA-N 1 0 289.379 0.692 50 0 CCAARO Nc1cccc(C(=O)N2CC[C@H]([NH+]3CCCC3)C2)n1 ZINC000062984908 348674630 /nfs/dbraw/zinc/67/46/30/348674630.db2.gz ZHODESDKSGVJIK-NSHDSACASA-N 1 0 260.341 0.974 50 0 CCAARO [NH3+][C@H]1CN[C@H](C(=O)NCc2ccccc2Cn2cccn2)C1 ZINC000067603942 348778775 /nfs/dbraw/zinc/77/87/75/348778775.db2.gz LSPPSJWMACQJNR-CABCVRRESA-N 1 0 299.378 0.237 50 0 CCAARO O=C(NC[C@@H]1CC[N@@H+](C(CO)CO)C1)NC1CCCCC1 ZINC000067675828 348781198 /nfs/dbraw/zinc/78/11/98/348781198.db2.gz CDBDPWVERVEBBW-LBPRGKRZSA-N 1 0 299.415 0.293 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)C/C=C/c1ccccc1 ZINC000067878318 348789095 /nfs/dbraw/zinc/78/90/95/348789095.db2.gz VNSWVCZNFWZJKY-NSDHSQQOSA-N 1 0 287.363 0.764 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1CCOCc1ccccc1 ZINC000067872843 348789291 /nfs/dbraw/zinc/78/92/91/348789291.db2.gz UWGYIRLDAJRBOK-KBPBESRZSA-N 1 0 277.368 0.351 50 0 CCAARO Cc1ccc(/C=C/C(=O)NCCN2CC[NH+](C)CC2)o1 ZINC000068744170 348820628 /nfs/dbraw/zinc/82/06/28/348820628.db2.gz MZKYDMAJUZDTOZ-AATRIKPKSA-N 1 0 277.368 0.965 50 0 CCAARO Cc1cnc(C(=O)NC[C@H]2C[N@@H+]3CCC[C@@H]3CO2)cn1 ZINC000069601932 348854142 /nfs/dbraw/zinc/85/41/42/348854142.db2.gz YHGMGMOGDZUIBG-NEPJUHHUSA-N 1 0 276.340 0.378 50 0 CCAARO Cc1cnc(C(=O)NC[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)cn1 ZINC000069601924 348854642 /nfs/dbraw/zinc/85/46/42/348854642.db2.gz YHGMGMOGDZUIBG-VXGBXAGGSA-N 1 0 276.340 0.378 50 0 CCAARO COCCNC(=O)C[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(C)=O ZINC000069738773 348859804 /nfs/dbraw/zinc/85/98/04/348859804.db2.gz BURNCEMTUVQYIB-KGLIPLIRSA-N 1 0 297.399 0.224 50 0 CCAARO Cc1cnn(CC[NH2+][C@@H](C)C(=O)N2CCCC2)c1 ZINC000069770181 348860829 /nfs/dbraw/zinc/86/08/29/348860829.db2.gz BWKHLRRCHITBMR-LBPRGKRZSA-N 1 0 250.346 0.792 50 0 CCAARO C[C@H](NC(=O)CN1CCO[C@H](C[NH+](C)C)C1)C1CC1 ZINC000069814237 348862025 /nfs/dbraw/zinc/86/20/25/348862025.db2.gz WLQKSFOCSHRRDQ-WCQYABFASA-N 1 0 269.389 0.164 50 0 CCAARO CCOCCC(=O)N1CC[NH+](CC(C)(C)O)CC1 ZINC000069928291 348866625 /nfs/dbraw/zinc/86/66/25/348866625.db2.gz STHTXQLHQCXEHH-UHFFFAOYSA-N 1 0 258.362 0.328 50 0 CCAARO O[C@H](Cn1cccn1)C[N@@H+]1CCC[C@H]1Cn1cccn1 ZINC000071878593 348913217 /nfs/dbraw/zinc/91/32/17/348913217.db2.gz NOCFNDYHVQQPLM-KBPBESRZSA-N 1 0 275.356 0.605 50 0 CCAARO [NH3+]CC[C@@H]1CN(c2cnn(CC3CC3)c(=O)c2)CCO1 ZINC000072144847 348916048 /nfs/dbraw/zinc/91/60/48/348916048.db2.gz KQNUXVGQORCJII-CYBMUJFWSA-N 1 0 278.356 0.207 50 0 CCAARO Cn1cccc1C(=O)N1CC[NH+]([C@H]2CCC[C@H]2O)CC1 ZINC000072268987 348917960 /nfs/dbraw/zinc/91/79/60/348917960.db2.gz YIHFKYOCLBECHD-GXTWGEPZSA-N 1 0 277.368 0.696 50 0 CCAARO CC(C)CNC(=O)NC(=O)[C@@H](C)[NH2+]C1CCN(C)CC1 ZINC000072299675 348920039 /nfs/dbraw/zinc/92/00/39/348920039.db2.gz PJQLQNMGHAVOLE-LLVKDONJSA-N 1 0 284.404 0.541 50 0 CCAARO C[C@@]1([C@H]2CCC[N@H+](CCOCC3CC3)C2)NC(=O)NC1=O ZINC000072300808 348920179 /nfs/dbraw/zinc/92/01/79/348920179.db2.gz BPURLECTBMZBHJ-WFASDCNBSA-N 1 0 295.383 0.723 50 0 CCAARO COC(=O)[C@@H]1C[C@@H](O)[C@H](N2CC[NH+](C3CCCC3)CC2)C1 ZINC000072309086 348921404 /nfs/dbraw/zinc/92/14/04/348921404.db2.gz DWELKPCBKRXBBK-NWANDNLSSA-N 1 0 296.411 0.859 50 0 CCAARO O=C(C[NH2+][C@H]1CCc2ncnn2C1)Nc1ccncc1 ZINC000075603537 349040908 /nfs/dbraw/zinc/04/09/08/349040908.db2.gz FZOSIFKNMMTVJB-NSHDSACASA-N 1 0 272.312 0.216 50 0 CCAARO NC(=O)NC(=O)C[N@@H+]1CCC[C@@H]1C[C@H](O)c1cccs1 ZINC000075105960 349021700 /nfs/dbraw/zinc/02/17/00/349021700.db2.gz LQALPMOZFNUFOT-ZJUUUORDSA-N 1 0 297.380 0.831 50 0 CCAARO CCNC(=O)NC(=O)C[N@H+](C)[C@@H]1C[C@@](C)(OC)C1(C)C ZINC000076152423 349072405 /nfs/dbraw/zinc/07/24/05/349072405.db2.gz YPUUVQHSAWHPFF-QMTHXVAHSA-N 1 0 285.388 0.968 50 0 CCAARO C[C@H]1C[C@H](N(C)CC(=O)N2CCOCC2)CC[N@@H+]1C ZINC000076040385 349064506 /nfs/dbraw/zinc/06/45/06/349064506.db2.gz UYUKSNYHGLYJHU-QWHCGFSZSA-N 1 0 269.389 0.260 50 0 CCAARO CCN1CCO[C@H](C(=O)NCC[NH+]2CCC(C)CC2)C1 ZINC000076061084 349067081 /nfs/dbraw/zinc/06/70/81/349067081.db2.gz WLHKTEJTRDKGKQ-AWEZNQCLSA-N 1 0 283.416 0.555 50 0 CCAARO Cc1nc(CN2C(=O)NC3(CC[NH2+]CC3)C2=O)cs1 ZINC000077504303 349111947 /nfs/dbraw/zinc/11/19/47/349111947.db2.gz GDOIRINGHHEDSB-UHFFFAOYSA-N 1 0 280.353 0.626 50 0 CCAARO O=C(Cc1cccs1)NCc1cc2n(n1)CC[NH2+]C2 ZINC000082109713 349291189 /nfs/dbraw/zinc/29/11/89/349291189.db2.gz HTNRZGSXAGNGQX-UHFFFAOYSA-N 1 0 276.365 0.907 50 0 CCAARO C[C@H]1CCC[N@H+](CCNc2ncccc2S(N)(=O)=O)C1 ZINC000089929805 349412895 /nfs/dbraw/zinc/41/28/95/349412895.db2.gz DSGPSJBYTKZJCP-NSHDSACASA-N 1 0 298.412 0.873 50 0 CCAARO Cc1nnsc1C(=O)N1C[C@H](CO)[C@H](C[NH+](C)C)C1 ZINC000091724377 180242169 /nfs/dbraw/zinc/24/21/69/180242169.db2.gz ITVMQEZTOVFZPM-NXEZZACHSA-N 1 0 284.385 0.089 50 0 CCAARO Cc1ccc([C@H]2CN(C(=O)c3nccn3C)C[C@@H]2[NH3+])o1 ZINC000091931738 180288681 /nfs/dbraw/zinc/28/86/81/180288681.db2.gz FFGJBURUTWQYIN-QWRGUYRKSA-N 1 0 274.324 0.888 50 0 CCAARO CCCC(=O)N1CCC[C@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000132177877 350299831 /nfs/dbraw/zinc/29/98/31/350299831.db2.gz ALZCMSODPXXBAZ-OLZOCXBDSA-N 1 0 281.400 0.893 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)/C=C/c1cccc(F)c1 ZINC000133756484 350344295 /nfs/dbraw/zinc/34/42/95/350344295.db2.gz DDGXAAJQGUMIFY-PBJSTTKNSA-N 1 0 264.300 0.942 50 0 CCAARO Cc1ccccc1OC1CN(C(=O)C[C@H]2COCC[NH2+]2)C1 ZINC000092028617 180309585 /nfs/dbraw/zinc/30/95/85/180309585.db2.gz RJFIXDQNGUIJSE-ZDUSSCGKSA-N 1 0 290.363 0.963 50 0 CCAARO C[C@@H]([NH2+]CCN1C[C@@H](C)O[C@H](C)C1)C(=O)N1CCCC1 ZINC000106622045 186129044 /nfs/dbraw/zinc/12/90/44/186129044.db2.gz VBOGQKHYMPBJFN-MGPQQGTHSA-N 1 0 283.416 0.696 50 0 CCAARO CCOc1ccccc1CNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000150932502 350487424 /nfs/dbraw/zinc/48/74/24/350487424.db2.gz TYJPOLBOUCFSBP-RYUDHWBXSA-N 1 0 264.325 0.424 50 0 CCAARO C[C@H](OC[C@@H]1CCCO1)C(=O)N1C[C@H](C)[C@H]([NH+](C)C)C1 ZINC000107057224 186157528 /nfs/dbraw/zinc/15/75/28/186157528.db2.gz JFLMOEKXVGZYCZ-XDQVBPFNSA-N 1 0 284.400 0.979 50 0 CCAARO C[C@H](C(=O)NCc1nccc(N)n1)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000108122343 186205434 /nfs/dbraw/zinc/20/54/34/186205434.db2.gz WGDQIFLXZBBUOY-OUAUKWLOSA-N 1 0 277.372 0.936 50 0 CCAARO C[C@@H]1CN(C(=O)Cn2cc(C3CC3)nn2)C[C@@H](C)[NH2+]1 ZINC000154285818 350580823 /nfs/dbraw/zinc/58/08/23/350580823.db2.gz WYZBFBMYOKBKDX-NXEZZACHSA-N 1 0 263.345 0.364 50 0 CCAARO CC(C)C[C@@H](C[NH3+])C(=O)N[C@@H](C)CCn1cncn1 ZINC000170677849 350852694 /nfs/dbraw/zinc/85/26/94/350852694.db2.gz HTEUNANKGWSPFT-RYUDHWBXSA-N 1 0 267.377 0.794 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)COc2ccc(F)cc2F)C1 ZINC000178349688 351229079 /nfs/dbraw/zinc/22/90/79/351229079.db2.gz BRGINCOWWFABKB-SECBINFHSA-N 1 0 256.252 0.903 50 0 CCAARO CO[C@@H]1C[NH2+][C@@H](C(=O)NCC(C)(C)c2ccncc2)C1 ZINC000189318821 351668293 /nfs/dbraw/zinc/66/82/93/351668293.db2.gz LTZJEKZQQPAOJT-QWHCGFSZSA-N 1 0 277.368 0.852 50 0 CCAARO C[C@H]1C[NH+](CCCNC(=O)c2cn[nH]c2)C[C@H](C)O1 ZINC000192903977 351802843 /nfs/dbraw/zinc/80/28/43/351802843.db2.gz JOGXGIBJDBUVCM-QWRGUYRKSA-N 1 0 266.345 0.639 50 0 CCAARO COc1ccc(C[C@H](C)C(=O)N[C@H]2C[NH2+]C[C@@H]2OC)cc1 ZINC000195553994 351918320 /nfs/dbraw/zinc/91/83/20/351918320.db2.gz IOVRUFBFBDISNL-CQDKDKBSSA-N 1 0 292.379 0.977 50 0 CCAARO Cc1cc[nH+]c(NCCOCCS(C)(=O)=O)c1 ZINC000195539192 351918351 /nfs/dbraw/zinc/91/83/51/351918351.db2.gz OVXJBGWRVYHOQW-UHFFFAOYSA-N 1 0 258.343 0.863 50 0 CCAARO CN(Cc1ccc2nonc2c1)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000215234507 351934866 /nfs/dbraw/zinc/93/48/66/351934866.db2.gz PSPRSQHGXQZKTM-LBPRGKRZSA-N 1 0 276.296 0.170 50 0 CCAARO C[N@@H+]1CCCNC(=O)C12CCN(Cc1cscn1)CC2 ZINC000215427034 351935638 /nfs/dbraw/zinc/93/56/38/351935638.db2.gz LNOAJJASGKJYGR-UHFFFAOYSA-N 1 0 294.424 0.929 50 0 CCAARO Cc1n[nH]c(C)c1C[N@@H+]1CCC[C@@](O)(CO)CC1 ZINC000216218151 351940007 /nfs/dbraw/zinc/94/00/07/351940007.db2.gz ICNONFFPPZAQHA-ZDUSSCGKSA-N 1 0 253.346 0.736 50 0 CCAARO COc1ccc2c(c1)OC[C@H](NC(=O)C[NH+](C)C)C2 ZINC000225498082 352007276 /nfs/dbraw/zinc/00/72/76/352007276.db2.gz KCAJGLLICKOHLG-LLVKDONJSA-N 1 0 264.325 0.677 50 0 CCAARO COCC[NH2+]CCNC(=O)c1noc2c1CCCC2 ZINC000225532450 352008349 /nfs/dbraw/zinc/00/83/49/352008349.db2.gz HTRNBAMKMHJOJY-UHFFFAOYSA-N 1 0 267.329 0.519 50 0 CCAARO CCc1noc2ncc(S(=O)(=O)N(C)[C@@H](C)C[NH3+])cc12 ZINC000225426250 352004582 /nfs/dbraw/zinc/00/45/82/352004582.db2.gz DYLFGYWICFJGBA-QMMMGPOBSA-N 1 0 298.368 0.753 50 0 CCAARO NC(=O)[C@H]1CCN(c2cc(N3CCCC3)ncn2)C1 ZINC000225478217 352006094 /nfs/dbraw/zinc/00/60/94/352006094.db2.gz CDTGBJOBJSMOMI-JTQLQIEISA-N 1 0 261.329 0.388 50 0 CCAARO Cc1nc(C(C)(C)C)[nH]c(=O)c1C(=O)N1CC[NH2+]CC1 ZINC000237561639 352271973 /nfs/dbraw/zinc/27/19/73/352271973.db2.gz JFBVPUVSZLTMLT-UHFFFAOYSA-N 1 0 278.356 0.421 50 0 CCAARO C[C@H]1CN(C(=O)c2cn(-c3ccccc3)nn2)CC[NH2+]1 ZINC000237582565 352272573 /nfs/dbraw/zinc/27/25/73/352272573.db2.gz IEGNOHLKVFJRAU-NSHDSACASA-N 1 0 271.324 0.701 50 0 CCAARO CCOC(=O)C1(NC(=O)[C@@H]2CC[NH2+]C2)CCCCC1 ZINC000237156691 352247813 /nfs/dbraw/zinc/24/78/13/352247813.db2.gz ITHLJTQODOFIGS-LLVKDONJSA-N 1 0 268.357 0.978 50 0 CCAARO COc1cc(F)ccc1N1CCN(C(=O)C2([NH3+])CC2)CC1 ZINC000237182895 352250428 /nfs/dbraw/zinc/25/04/28/352250428.db2.gz CLSHFIXTJKDMQJ-UHFFFAOYSA-N 1 0 293.342 0.974 50 0 CCAARO Cc1ccccc1[C@H]1CN(C(=O)[C@@H]2C[NH2+]CCO2)CCO1 ZINC000237686101 352279109 /nfs/dbraw/zinc/27/91/09/352279109.db2.gz VHWDJHYNMHDKPV-LSDHHAIUSA-N 1 0 290.363 0.883 50 0 CCAARO Cc1nc(CN2CCN(C(=O)C3([NH3+])CC3)CC2)oc1C ZINC000237726874 352281108 /nfs/dbraw/zinc/28/11/08/352281108.db2.gz XHVAPPRCFKNKCQ-UHFFFAOYSA-N 1 0 278.356 0.427 50 0 CCAARO Cc1cc(-n2cncn2)ccc1C(=O)N1CC[NH2+]CC1 ZINC000237805188 352283664 /nfs/dbraw/zinc/28/36/64/352283664.db2.gz ZMMFMYFONXKFGV-UHFFFAOYSA-N 1 0 271.324 0.621 50 0 CCAARO O=C(CC1CC[NH2+]CC1)N1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000238131284 352299634 /nfs/dbraw/zinc/29/96/34/352299634.db2.gz SKBXTGQZYYEIRL-KBPBESRZSA-N 1 0 282.384 0.783 50 0 CCAARO CC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1cnc[nH]1 ZINC000241515741 352305958 /nfs/dbraw/zinc/30/59/58/352305958.db2.gz OHQDQSNFBKQDAM-ZYHUDNBSSA-N 1 0 286.401 0.559 50 0 CCAARO c1nc(N2CC[NH+](CCCc3cccnc3)CC2)n[nH]1 ZINC000243893144 352308665 /nfs/dbraw/zinc/30/86/65/352308665.db2.gz AOJJCGFVOPLWFZ-UHFFFAOYSA-N 1 0 272.356 0.955 50 0 CCAARO COc1ccc(Cl)cc1C(=O)NC[C@]1(O)CC[NH2+]C1 ZINC000243914735 352308697 /nfs/dbraw/zinc/30/86/97/352308697.db2.gz BKDIDMJFSKLFRO-ZDUSSCGKSA-N 1 0 284.743 0.803 50 0 CCAARO C[C@H](Cc1cnccn1)[N@H+](C)CCN1CCCC1=O ZINC000244594237 352309376 /nfs/dbraw/zinc/30/93/76/352309376.db2.gz DJALCXLUSCLDFL-GFCCVEGCSA-N 1 0 262.357 0.962 50 0 CCAARO C[NH2+][C@@H](CC(C)C)C(=O)NCCc1ncnn1C ZINC000244690934 352310540 /nfs/dbraw/zinc/31/05/40/352310540.db2.gz IZRFNOJXEBWYAB-JTQLQIEISA-N 1 0 253.350 0.108 50 0 CCAARO Nc1ncccc1CNC(=O)COC[C@@H]1CCCO1 ZINC000244659508 352311095 /nfs/dbraw/zinc/31/10/95/352311095.db2.gz HDXYQSXNCUGAHO-NSHDSACASA-N 1 0 265.313 0.476 50 0 CCAARO Cn1c(CNCc2cccnc2N)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244763790 352312183 /nfs/dbraw/zinc/31/21/83/352312183.db2.gz OVQWMJFJUDAVND-XYPYZODXSA-N 1 0 287.371 0.287 50 0 CCAARO CC[C@H](C)[C@H]([NH3+])C(=O)NCCCn1ccccc1=O ZINC000244773841 352312660 /nfs/dbraw/zinc/31/26/60/352312660.db2.gz PHOUEFHLYDSKDI-AAEUAGOBSA-N 1 0 265.357 0.728 50 0 CCAARO Cc1cc(N2CC[C@H]([NH2+][C@@H](C)[C@H]3CCCO3)C2=O)n(C)n1 ZINC000248485361 352443870 /nfs/dbraw/zinc/44/38/70/352443870.db2.gz KPXORUPPROKSSE-RWMBFGLXSA-N 1 0 292.383 0.991 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)c2ccco2)CC[C@@H]1CO ZINC000257177485 352548083 /nfs/dbraw/zinc/54/80/83/352548083.db2.gz DUSMZQLEVBEULG-GHMZBOCLSA-N 1 0 252.314 0.664 50 0 CCAARO Cc1n[nH]cc1CN(C)c1cc([C@H]2C[C@@H](O)C2)[nH+]c(N)n1 ZINC000252532886 352519464 /nfs/dbraw/zinc/51/94/64/352519464.db2.gz FKOWYIJVSVGGNX-JGZJWPJOSA-N 1 0 288.355 0.965 50 0 CCAARO C[NH2+]C[C@H](C)C(=O)N1CCC[C@@H]1CN1C[C@@H](C)O[C@H](C)C1 ZINC000263270205 352592521 /nfs/dbraw/zinc/59/25/21/352592521.db2.gz OTRRVZXZVUYNBP-GBJTYRQASA-N 1 0 297.443 0.942 50 0 CCAARO C[C@H]1CN(C(=O)c2cccc(-n3cccn3)n2)CC[NH2+]1 ZINC000155123541 188185302 /nfs/dbraw/zinc/18/53/02/188185302.db2.gz KIDNHSGMWUZCLU-NSHDSACASA-N 1 0 271.324 0.701 50 0 CCAARO CCS(=O)(=O)c1ccc(C(=O)N2CC[NH2+][C@@H](C)C2)cc1 ZINC000155213604 188191752 /nfs/dbraw/zinc/19/17/52/188191752.db2.gz UFIJZWBSIANEIN-NSHDSACASA-N 1 0 296.392 0.914 50 0 CCAARO O=C(NC[C@H](O)c1ccccc1F)[C@@]1(F)CC[NH2+]C1 ZINC000299739259 354042736 /nfs/dbraw/zinc/04/27/36/354042736.db2.gz MLWQHTQGDQLVQJ-WCQYABFASA-N 1 0 270.279 0.677 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)C2CC[NH2+]CC2)CC1=O ZINC000299752518 354046295 /nfs/dbraw/zinc/04/62/95/354046295.db2.gz UKCMDINYZOIUCS-USWWRNFRSA-N 1 0 265.357 0.112 50 0 CCAARO CC(=O)NC[C@H]1CN(C(=O)C2([NH3+])CCCCC2)CCO1 ZINC000299753152 354046517 /nfs/dbraw/zinc/04/65/17/354046517.db2.gz XAUFYGROPMGESE-LBPRGKRZSA-N 1 0 283.372 0.012 50 0 CCAARO COc1cccc(C(=O)N2CC(O)C2)c1OCCC[NH3+] ZINC000299757768 354047626 /nfs/dbraw/zinc/04/76/26/354047626.db2.gz MYWKJUSMFURIPA-UHFFFAOYSA-N 1 0 280.324 0.240 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)CCn1nccc1C ZINC000299763697 354048654 /nfs/dbraw/zinc/04/86/54/354048654.db2.gz PJLYYHOPHDWCPZ-KBPBESRZSA-N 1 0 294.399 0.805 50 0 CCAARO O=C(CCn1cccc1)NCC[N@H+]1CCC[C@H](CO)C1 ZINC000299762168 354048726 /nfs/dbraw/zinc/04/87/26/354048726.db2.gz LNLOBJYJANLKJT-AWEZNQCLSA-N 1 0 279.384 0.699 50 0 CCAARO COCCC[N@@H+]1CC[C@@H](CNC(=O)c2cncn2C)C1 ZINC000299770836 354049773 /nfs/dbraw/zinc/04/97/73/354049773.db2.gz RJQXZDVXOCDECJ-LBPRGKRZSA-N 1 0 280.372 0.508 50 0 CCAARO CN(Cc1cnc2ccccn12)C(=O)C[C@@H]1C[NH2+]CCO1 ZINC000299781233 354051825 /nfs/dbraw/zinc/05/18/25/354051825.db2.gz DKOBSRGHIMUWKN-CYBMUJFWSA-N 1 0 288.351 0.671 50 0 CCAARO Cc1ccc(C(=O)NCCc2nnc3n2CC[NH2+]CC3)cc1 ZINC000299794229 354053829 /nfs/dbraw/zinc/05/38/29/354053829.db2.gz JOBJWKGGPPKQKX-UHFFFAOYSA-N 1 0 299.378 0.705 50 0 CCAARO CCC[C@H]([NH3+])C(=O)NCCCn1c(C)cccc1=O ZINC000299802727 354054278 /nfs/dbraw/zinc/05/42/78/354054278.db2.gz NYXJQRFBFPWFPE-LBPRGKRZSA-N 1 0 265.357 0.790 50 0 CCAARO Cc1ccnc(NC(=O)c2cn(C[C@@H]3CCC[NH2+]3)nn2)c1 ZINC000299803843 354055458 /nfs/dbraw/zinc/05/54/58/354055458.db2.gz HBJOVYXRSPMVOU-NSHDSACASA-N 1 0 286.339 0.986 50 0 CCAARO COC(=O)[C@]12C[NH2+]C[C@H]1CN(C(=O)OC(C)(C)C)C2 ZINC000309835341 354187140 /nfs/dbraw/zinc/18/71/40/354187140.db2.gz IJSXTUMCGDQTGI-ZANVPECISA-N 1 0 270.329 0.616 50 0 CCAARO Cc1ccc(NC(=O)[C@H]([NH3+])C2CCOCC2)c(=O)[nH]1 ZINC000423753578 235058051 /nfs/dbraw/zinc/05/80/51/235058051.db2.gz DNQGTKGQOBNINW-LLVKDONJSA-N 1 0 265.313 0.788 50 0 CCAARO C[NH+](C)CC1(O)CCN(C(=O)C[C@H]2CCOC2)CC1 ZINC000584886018 359225264 /nfs/dbraw/zinc/22/52/64/359225264.db2.gz OIYNRXLKOIBRRF-GFCCVEGCSA-N 1 0 270.373 0.328 50 0 CCAARO CCOC(=O)N1CCC([NH2+][C@H]2CN(C)C[C@@H]2OCC)CC1 ZINC000584886116 359225512 /nfs/dbraw/zinc/22/55/12/359225512.db2.gz HNDKROQMTXKAJD-KBPBESRZSA-N 1 0 299.415 0.916 50 0 CCAARO COCCc1noc(CNC(=O)N(C)[C@@H]2CC[N@H+](C)C2)n1 ZINC000584892504 359233077 /nfs/dbraw/zinc/23/30/77/359233077.db2.gz QEHYDAJYIADYFG-SNVBAGLBSA-N 1 0 297.359 0.104 50 0 CCAARO O=C(N[C@@H]1CC[NH2+]C[C@H]1O)c1cccc2c1CCC2=O ZINC000584897062 359238432 /nfs/dbraw/zinc/23/84/32/359238432.db2.gz KEPQLXCASKKBJY-TZMCWYRMSA-N 1 0 274.320 0.268 50 0 CCAARO Cc1nc(CCN(C)C(=O)CN2CC[C@@H]([NH+](C)C)C2)no1 ZINC000584901712 359241802 /nfs/dbraw/zinc/24/18/02/359241802.db2.gz DLFYMCZYZUIUCH-GFCCVEGCSA-N 1 0 295.387 0.015 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)N2CC[C@H](O)CC(C)(C)C2)CC1 ZINC000584901417 359242074 /nfs/dbraw/zinc/24/20/74/359242074.db2.gz CMQIVUXVJZYNIS-AWEZNQCLSA-N 1 0 297.443 0.633 50 0 CCAARO C[NH+](C)CCCC(C)(C)NC(=O)c1cccn2nnnc12 ZINC000585141302 359252741 /nfs/dbraw/zinc/25/27/41/359252741.db2.gz SGONPDWXYXVYET-UHFFFAOYSA-N 1 0 290.371 0.975 50 0 CCAARO O=C(N[C@@H]1CCC[NH2+]C1)c1ccccc1Cn1cncn1 ZINC000178400283 189113305 /nfs/dbraw/zinc/11/33/05/189113305.db2.gz ZZGYENPFMFGLDT-CYBMUJFWSA-N 1 0 285.351 0.808 50 0 CCAARO C[NH2+]C1CCN(S(=O)(=O)C[C@@H]2CCCCO2)CC1 ZINC000178951203 189156642 /nfs/dbraw/zinc/15/66/42/189156642.db2.gz YPKFYYCFZCPMDX-LBPRGKRZSA-N 1 0 276.402 0.569 50 0 CCAARO CC[C@H]([NH3+])C(=O)N(C)[C@H]1CCC[C@H]1S(C)(=O)=O ZINC000195542473 189677978 /nfs/dbraw/zinc/67/79/78/189677978.db2.gz SMCDQNMHHHNXJG-LPEHRKFASA-N 1 0 262.375 0.148 50 0 CCAARO O=C(NCC[NH2+]C1CCCCCC1)[C@@H]1COCCO1 ZINC000211597817 189688353 /nfs/dbraw/zinc/68/83/53/189688353.db2.gz KOIQMYDEZKWIGC-ZDUSSCGKSA-N 1 0 270.373 0.830 50 0 CCAARO COCCn1ccnc1CN1CC[C@H]([NH+](C)C)C1 ZINC000214986996 189690148 /nfs/dbraw/zinc/69/01/48/189690148.db2.gz NNOWOUOZWMNOFW-LBPRGKRZSA-N 1 0 252.362 0.665 50 0 CCAARO Cc1cc(CC(=O)N2CCC[C@H]([C@H](C)[NH3+])C2)[nH]n1 ZINC000237416524 189875132 /nfs/dbraw/zinc/87/51/32/189875132.db2.gz DEIFLYUUNKZWNV-QWRGUYRKSA-N 1 0 250.346 0.846 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](C(=O)N2CCNC(=O)[C@@H]2c2ccccc2)C1 ZINC000237932897 189893984 /nfs/dbraw/zinc/89/39/84/189893984.db2.gz CWFMOGFLJZHYAK-MCIONIFRSA-N 1 0 287.363 0.814 50 0 CCAARO C[C@H]1CN(C(=O)Cc2ccc3c[nH]nc3c2)C[C@@H]1[NH3+] ZINC000333304547 205200733 /nfs/dbraw/zinc/20/07/33/205200733.db2.gz QPQAPMJAMHTETN-CABZTGNLSA-N 1 0 258.325 0.911 50 0 CCAARO Cc1nc(CC(C)C)cc(C(=O)N2CCO[C@H](C[NH3+])C2)n1 ZINC000244691568 189909264 /nfs/dbraw/zinc/90/92/64/189909264.db2.gz JFCOSBCDHKJXIZ-CYBMUJFWSA-N 1 0 292.383 0.783 50 0 CCAARO COc1ccccc1S(=O)(=O)NCC[C@@H]1CC[NH2+]C1 ZINC000110797632 532955690 /nfs/dbraw/zinc/95/56/90/532955690.db2.gz VPEDGCJBPYGPTK-NSHDSACASA-N 1 0 284.381 0.973 50 0 CCAARO COC[C@@H](O)CNC(=O)[C@H](C)[NH+]1CCCCCC1 ZINC000095429394 285251447 /nfs/dbraw/zinc/25/14/47/285251447.db2.gz WYTTVYNOQWFXJX-RYUDHWBXSA-N 1 0 258.362 0.374 50 0 CCAARO COc1ncc(C(=O)N2CCCC[C@H]2[C@@H](C)[NH3+])cn1 ZINC000408525454 533198896 /nfs/dbraw/zinc/19/88/96/533198896.db2.gz NJWDJHNTPHFQKB-KOLCDFICSA-N 1 0 264.329 0.827 50 0 CCAARO O[C@@H]1CCC[N@@H+](C2CCN(c3ncccn3)CC2)C1 ZINC000032558408 285314860 /nfs/dbraw/zinc/31/48/60/285314860.db2.gz KHKPFVPDZLAANS-CYBMUJFWSA-N 1 0 262.357 0.902 50 0 CCAARO O=C(CCc1cn[nH]c1)NCC[NH+]1CCCCC1 ZINC000096138079 256883591 /nfs/dbraw/zinc/88/35/91/256883591.db2.gz LMMQPTMRVJVJBN-UHFFFAOYSA-N 1 0 250.346 0.944 50 0 CCAARO COc1c2c(cc3c1[C@@H](C[NH3+])N(C)CC3)OCO2 ZINC000019370290 388793341 /nfs/dbraw/zinc/79/33/41/388793341.db2.gz ODLCWRPXBNVZCY-SECBINFHSA-N 1 0 250.298 0.912 50 0 biogenic CCAARO COc1ccc(C(=O)N2CC[NH2+]CC2)c(OC)c1 ZINC000021951662 388796748 /nfs/dbraw/zinc/79/67/48/388796748.db2.gz YLYIGLFJQOHNLD-UHFFFAOYSA-N 1 0 250.298 0.749 50 0 CCAARO C[N@H+](CCO)CC(C)(C)NS(=O)(=O)c1ccccc1 ZINC000003178801 388758309 /nfs/dbraw/zinc/75/83/09/388758309.db2.gz NQLUZKQFGNJPNH-UHFFFAOYSA-N 1 0 286.397 0.668 50 0 CCAARO C[NH+](C)[C@@H](CNC(=O)[C@H]1CCC(=O)NC1)c1cccs1 ZINC000047718281 388882416 /nfs/dbraw/zinc/88/24/16/388882416.db2.gz NWWWWEXJCCISTC-QWRGUYRKSA-N 1 0 295.408 0.993 50 0 CCAARO C[C@@H](CNC(=O)CCn1cncn1)[N@@H+]1CCC[C@H](C)C1 ZINC000046952404 388878263 /nfs/dbraw/zinc/87/82/63/388878263.db2.gz FOQGXXQFTAVZKN-STQMWFEESA-N 1 0 279.388 0.905 50 0 CCAARO C[C@H]1CN(C)c2ccccc2CN1C(=O)[C@H]1C[NH2+]CCO1 ZINC000188233641 388919607 /nfs/dbraw/zinc/91/96/07/388919607.db2.gz KIOZMKYCMNLWEG-SWLSCSKDSA-N 1 0 289.379 0.842 50 0 CCAARO O=C(NCc1ccc(F)c(Cl)c1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000053156985 388928286 /nfs/dbraw/zinc/92/82/86/388928286.db2.gz WYEMWIMLVUTQGL-GZMMTYOYSA-N 1 0 272.707 0.818 50 0 CCAARO C[C@@H](Sc1nnc(C[NH3+])n1C)C(=O)N1CCCC1 ZINC000071373701 388957834 /nfs/dbraw/zinc/95/78/34/388957834.db2.gz KLMGDLCADGPERN-MRVPVSSYSA-N 1 0 269.374 0.377 50 0 CCAARO Cc1cc(C)cc(S(=O)(=O)NC[C@@H]2C[NH2+]CCOC2)c1 ZINC000072479375 388965512 /nfs/dbraw/zinc/96/55/12/388965512.db2.gz KRMIQXQOVQLHRN-ZDUSSCGKSA-N 1 0 298.408 0.818 50 0 CCAARO COC(=O)CC[N@@H+](Cc1cnn(C)c1)C[C@H]1CCCO1 ZINC000079354498 388995416 /nfs/dbraw/zinc/99/54/16/388995416.db2.gz ZCSHQVIRDVWBHV-CYBMUJFWSA-N 1 0 281.356 0.964 50 0 CCAARO CCO[C@H]1C[C@](O)(CNC(=O)C[NH+](C)C)C1(C)C ZINC000191782721 389016928 /nfs/dbraw/zinc/01/69/28/389016928.db2.gz FXZODIFMZOOTHG-GWCFXTLKSA-N 1 0 258.362 0.230 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)[C@@H]1COCCO1 ZINC000089941272 389018735 /nfs/dbraw/zinc/01/87/35/389018735.db2.gz ZMGQNNGUOHMEAA-UTUOFQBUSA-N 1 0 254.330 0.097 50 0 CCAARO O=C1N[C@@]2(CC[NH2+]C2)C(=O)N1Cc1ccc(F)cc1 ZINC000098212696 389070549 /nfs/dbraw/zinc/07/05/49/389070549.db2.gz RTSMHBVKXQWVQV-CYBMUJFWSA-N 1 0 263.272 0.610 50 0 CCAARO CCN1CC[C@H]([NH2+]C[C@@H]2CCCS2(=O)=O)[C@@H](C)C1 ZINC000195548941 389128766 /nfs/dbraw/zinc/12/87/66/389128766.db2.gz SYFKPUVDHOPKDG-AVGNSLFASA-N 1 0 274.430 0.884 50 0 CCAARO C[N@@H+](Cc1cccc(OCC(N)=O)c1)C[C@@H]1COCCO1 ZINC000216257497 389133465 /nfs/dbraw/zinc/13/34/65/389133465.db2.gz NXYMOQCWFGEYEE-CQSZACIVSA-N 1 0 294.351 0.398 50 0 CCAARO CC(=O)N1CC[C@@H](C(=O)N[C@@H]2CCCC[C@H]2[NH3+])C1 ZINC000128937365 389179471 /nfs/dbraw/zinc/17/94/71/389179471.db2.gz GCOWAFNERXAKQY-IJLUTSLNSA-N 1 0 253.346 0.241 50 0 CCAARO CN(CC[N@H+](C)C1CCN(C)CC1)[C@H]1CCN(C)C1=O ZINC000241587960 389201473 /nfs/dbraw/zinc/20/14/73/389201473.db2.gz OYKJIWWQZXOELJ-AWEZNQCLSA-N 1 0 282.432 0.175 50 0 CCAARO C[C@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)c1cccc(N)n1 ZINC000251743611 389263139 /nfs/dbraw/zinc/26/31/39/389263139.db2.gz KZAMQODWGKBFSF-QWRGUYRKSA-N 1 0 260.341 0.973 50 0 CCAARO C[C@@H]1CCCN(C(=O)[C@H]2CCCN(C(N)=O)C2)[C@H]1C[NH3+] ZINC000247121036 389237000 /nfs/dbraw/zinc/23/70/00/389237000.db2.gz MPKUHONBWMSGFC-WOPDTQHZSA-N 1 0 282.388 0.363 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CCCC[C@H]2C[NH3+])C[C@H](C)O1 ZINC000158057561 389335281 /nfs/dbraw/zinc/33/52/81/389335281.db2.gz JVMNRJRIUKCJLM-TUAOUCFPSA-N 1 0 291.417 0.154 50 0 CCAARO CCC[C@@H]1CN(C(=O)[C@@H](C)[NH3+])CCN1CCOC ZINC000158142065 389336946 /nfs/dbraw/zinc/33/69/46/389336946.db2.gz CCLRZWXFQFMPBR-VXGBXAGGSA-N 1 0 257.378 0.293 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@@H](C)[NH2+]1 ZINC000153915537 389309489 /nfs/dbraw/zinc/30/94/89/389309489.db2.gz YMIINHOWGYUTAM-GMTAPVOTSA-N 1 0 253.346 0.064 50 0 CCAARO C1C[C@@H]([N@@H+]2CCC[C@@H](N3CCOCC3)CC2)CO1 ZINC000408522770 389373784 /nfs/dbraw/zinc/37/37/84/389373784.db2.gz DDMJGNVFLIKMMP-ZIAGYGMSSA-N 1 0 254.374 0.962 50 0 CCAARO CNC(=O)c1cncc(/C=C/C(=O)N2CCC[C@H]([NH3+])C2)c1 ZINC000158590754 389345868 /nfs/dbraw/zinc/34/58/68/389345868.db2.gz JARGHCLLTUXBOX-IHVVCDCBSA-N 1 0 288.351 0.404 50 0 CCAARO CN1CC[N@H+](C)C[C@@H]1CNC(=O)Cc1ccsc1 ZINC000264700761 389346591 /nfs/dbraw/zinc/34/65/91/389346591.db2.gz CYPJMLLEQJJPDI-LBPRGKRZSA-N 1 0 267.398 0.653 50 0 CCAARO CCNC(=O)NC(=O)C[N@@H+]1CCSCC[C@@H]1C ZINC000170616730 389457253 /nfs/dbraw/zinc/45/72/53/389457253.db2.gz ORAFLMLBWHRWDZ-VIFPVBQESA-N 1 0 259.375 0.660 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2ncncc2Cl)C1 ZINC000178594784 389611278 /nfs/dbraw/zinc/61/12/78/389611278.db2.gz VPWNESLYKMBDKJ-MRVPVSSYSA-N 1 0 254.721 0.954 50 0 CCAARO CNC(=O)CSc1nnc([C@@H]2CCC[NH2+]C2)n1C ZINC000426485955 389669517 /nfs/dbraw/zinc/66/95/17/389669517.db2.gz BFHWNGWDIPCNSJ-MRVPVSSYSA-N 1 0 269.374 0.120 50 0 CCAARO C[NH2+]Cc1nnc(SCc2nncn2C(C)C)n1C ZINC000426651391 389676375 /nfs/dbraw/zinc/67/63/75/389676375.db2.gz UNKQLRJFGANDRF-UHFFFAOYSA-N 1 0 281.389 0.999 50 0 CCAARO CC(C)[N@@H+]1CCC[C@@H](C(=O)NCCc2cn[nH]n2)C1 ZINC000426668377 389676384 /nfs/dbraw/zinc/67/63/84/389676384.db2.gz ODYXMSRXNYTLSU-LLVKDONJSA-N 1 0 265.361 0.584 50 0 CCAARO CC1(C)C[C@H](O)CCN(C(=O)[C@H]2C[N@@H+]3CCC[C@H]3CO2)C1 ZINC000585132211 390358626 /nfs/dbraw/zinc/35/86/26/390358626.db2.gz QOIYZLJWSYZBGQ-BFHYXJOUSA-N 1 0 296.411 0.859 50 0 CCAARO CN1C[C@H](NC(=O)[C@H](C[NH3+])c2ccccc2)CC1=O ZINC000261617803 131157228 /nfs/dbraw/zinc/15/72/28/131157228.db2.gz UHDHNYVYMXCJOF-VXGBXAGGSA-N 1 0 261.325 0.076 50 0 CCAARO Cc1ccccc1CN1CCN(C(=O)[C@@H](C)[NH3+])CC1 ZINC000261890494 131175861 /nfs/dbraw/zinc/17/58/61/131175861.db2.gz TVUMOJUVMQPOMS-CYBMUJFWSA-N 1 0 261.369 0.986 50 0 CCAARO COC(=O)C[C@@H](C)C(=O)N1CC[C@H]([NH+]2CC=CC2)C1 ZINC000101626833 397403979 /nfs/dbraw/zinc/40/39/79/397403979.db2.gz XVYGWNXRARVFJN-NEPJUHHUSA-N 1 0 266.341 0.658 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)CNC(=O)OCc2ccccc2)C1 ZINC000585662187 397583904 /nfs/dbraw/zinc/58/39/04/397583904.db2.gz LRBLZYAGEAFBLF-LBPRGKRZSA-N 1 0 277.324 0.472 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000005250972 170079558 /nfs/dbraw/zinc/07/95/58/170079558.db2.gz AWMURGZHACTJII-UHFFFAOYSA-N 1 0 293.323 0.074 50 0 CCAARO C[NH+](C)CCCNS(=O)(=O)c1ccc2[nH]c(=O)[nH]c2c1 ZINC000005278237 170082139 /nfs/dbraw/zinc/08/21/39/170082139.db2.gz YQHHBLNCEXKQCE-UHFFFAOYSA-N 1 0 298.368 0.086 50 0 CCAARO C[NH+](C)CCCn1c(N)c(C(N)=O)sc1=S ZINC000006668044 170224280 /nfs/dbraw/zinc/22/42/80/170224280.db2.gz UVONNMUSZVSYPX-UHFFFAOYSA-N 1 0 260.388 0.912 50 0 CCAARO CC(=O)N1CCC(C(=O)NCC[NH+]2CCCCC2)CC1 ZINC000006698568 170227718 /nfs/dbraw/zinc/22/77/18/170227718.db2.gz MOIVCOGLRWZXBU-UHFFFAOYSA-N 1 0 281.400 0.847 50 0 CCAARO NC(=O)[C@H]1CCC[N@H+](CC(=O)NCCc2cccs2)C1 ZINC000007447541 170285750 /nfs/dbraw/zinc/28/57/50/170285750.db2.gz AYCKKQXWOPUSQX-NSHDSACASA-N 1 0 295.408 0.604 50 0 CCAARO NC(=O)C1CC[NH+](CC(=O)N2CCCCCCC2)CC1 ZINC000007459278 170286290 /nfs/dbraw/zinc/28/62/90/170286290.db2.gz NXGZGHJITPVMDR-UHFFFAOYSA-N 1 0 281.400 0.976 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)Nc1ccc2c[nH]nc2c1 ZINC000009060292 170362547 /nfs/dbraw/zinc/36/25/47/170362547.db2.gz PEXXTPUJCCKWKJ-UHFFFAOYSA-N 1 0 289.339 0.569 50 0 CCAARO C[C@@H]([NH2+][C@@H](C)Cn1cccn1)C(=O)N1CCOCC1 ZINC000047944475 411653136 /nfs/dbraw/zinc/65/31/36/411653136.db2.gz RWRDUVJIDOEWJO-NWDGAFQWSA-N 1 0 266.345 0.109 50 0 CCAARO COc1cc(OC)nc(NCC[NH+]2CCC(CO)CC2)n1 ZINC000534586370 411829637 /nfs/dbraw/zinc/82/96/37/411829637.db2.gz NKCBCBRYYLOXRK-UHFFFAOYSA-N 1 0 296.371 0.610 50 0 CCAARO O=c1[nH]c2ccccc2cc1C[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000020133366 171021287 /nfs/dbraw/zinc/02/12/87/171021287.db2.gz RJSMKERMSDXVGJ-GFCCVEGCSA-N 1 0 292.360 0.805 50 0 CCAARO COc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1F ZINC000020453125 171208372 /nfs/dbraw/zinc/20/83/72/171208372.db2.gz HOCZDJONXCOSRZ-UHFFFAOYSA-N 1 0 276.333 0.674 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)c2ccc[nH]c2=O)C1 ZINC000022693678 171396355 /nfs/dbraw/zinc/39/63/55/171396355.db2.gz LLBJJAXBYJQCEW-GFCCVEGCSA-N 1 0 293.367 0.462 50 0 CCAARO O=S1(=O)N=C(CN2CC[NH2+]CC2)Nc2ccccc21 ZINC000024903053 171443256 /nfs/dbraw/zinc/44/32/56/171443256.db2.gz YXKZZBRLXNYSCX-UHFFFAOYSA-N 1 0 280.353 0.105 50 0 CCAARO CCOCc1ccccc1CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037762380 173689196 /nfs/dbraw/zinc/68/91/96/173689196.db2.gz CVZKJTINMZFVEU-KGLIPLIRSA-N 1 0 278.352 0.562 50 0 CCAARO Cc1csc(=O)n1CC[NH+]1CCC(C(N)=O)CC1 ZINC000040466071 174274786 /nfs/dbraw/zinc/27/47/86/174274786.db2.gz XEKHUBRZTXWNKI-UHFFFAOYSA-N 1 0 269.370 0.416 50 0 CCAARO CCCn1nc(C(=O)NC[C@H](C)[NH+]2CCCC2)ccc1=O ZINC000040522468 174311231 /nfs/dbraw/zinc/31/12/31/174311231.db2.gz ZHECUWPGGCMAGP-LBPRGKRZSA-N 1 0 292.383 0.867 50 0 CCAARO CC(C)[C@H](CNC(=O)Cn1cnnn1)[NH+]1CCC(C)CC1 ZINC000041945625 174626895 /nfs/dbraw/zinc/62/68/95/174626895.db2.gz KHCMNSQHVDOSTD-ZDUSSCGKSA-N 1 0 294.403 0.546 50 0 CCAARO O=C(Nc1nc(C2CC2)cs1)[C@@H]1C[NH2+]CCO1 ZINC000043801474 175107001 /nfs/dbraw/zinc/10/70/01/175107001.db2.gz FWZSSJUFJWPIOQ-VIFPVBQESA-N 1 0 253.327 0.947 50 0 CCAARO O=C(Cn1cccn1)N1CCC[N@H+](C[C@H]2CCCO2)CC1 ZINC000044916249 175276096 /nfs/dbraw/zinc/27/60/96/175276096.db2.gz DWOUVWYACAEOEH-CQSZACIVSA-N 1 0 292.383 0.596 50 0 CCAARO C[C@@H]1CCCC[N@@H+]1CCNC(=O)Cn1ccccc1=O ZINC000046858221 175399734 /nfs/dbraw/zinc/39/97/34/175399734.db2.gz IWBVZZBSPZZNON-CYBMUJFWSA-N 1 0 277.368 0.839 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000070415080 175915575 /nfs/dbraw/zinc/91/55/75/175915575.db2.gz BPNJWUJBELVABY-RKDXNWHRSA-N 1 0 258.347 0.158 50 0 CCAARO C[NH2+]C[C@@H]1CCN(S(=O)(=O)c2c(C)nn(C)c2C)C1 ZINC000071144609 176041333 /nfs/dbraw/zinc/04/13/33/176041333.db2.gz OBPZSRRIMBJZDO-NSHDSACASA-N 1 0 286.401 0.267 50 0 CCAARO COC(=O)CCN1CC[N@H+](CCC(=O)OC)C[C@H]1C ZINC000071771298 176262519 /nfs/dbraw/zinc/26/25/19/176262519.db2.gz UBIXDAFJOIMGPZ-LLVKDONJSA-N 1 0 272.345 0.119 50 0 CCAARO CC(C)NC(=O)N1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000071799379 176265459 /nfs/dbraw/zinc/26/54/59/176265459.db2.gz XXFFHZSTQKBGOY-UHFFFAOYSA-N 1 0 282.388 0.344 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCN(C(=O)CCCc2cn[nH]c2)C1 ZINC000072144485 176324149 /nfs/dbraw/zinc/32/41/49/176324149.db2.gz TXIXKAOUKFXRGA-AWEZNQCLSA-N 1 0 280.372 0.257 50 0 CCAARO OC[C@H]1CC[N@H+](Cc2ccc(-c3cc[nH]n3)o2)C[C@H]1O ZINC000072144132 176324153 /nfs/dbraw/zinc/32/41/53/176324153.db2.gz SOOPYPRZHJQGJS-ZWNOBZJWSA-N 1 0 277.324 0.845 50 0 CCAARO Cc1c[nH]c(C(=O)NCc2c(C)ncc3c2CC[NH2+]C3)n1 ZINC000072154066 176327729 /nfs/dbraw/zinc/32/77/29/176327729.db2.gz MGDPTSKCBHHDLE-UHFFFAOYSA-N 1 0 285.351 0.997 50 0 CCAARO Nc1nc2c(s1)CN(Cc1cc3n(n1)CC[NH2+]C3)CC2 ZINC000072164535 176331336 /nfs/dbraw/zinc/33/13/36/176331336.db2.gz RCNGBQFRBKDCTQ-UHFFFAOYSA-N 1 0 290.396 0.583 50 0 CCAARO CCCn1cnnc1CN(C)Cc1cc2n(n1)CC[NH2+]C2 ZINC000072172720 176333640 /nfs/dbraw/zinc/33/36/40/176333640.db2.gz COAQUHXDEVRFGU-UHFFFAOYSA-N 1 0 289.387 0.620 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)[C@@H]1CCOC1 ZINC000072300175 176364496 /nfs/dbraw/zinc/36/44/96/176364496.db2.gz PVHXSOOOFVCDAT-JHJVBQTASA-N 1 0 288.413 0.664 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)CCOC ZINC000072300157 176364693 /nfs/dbraw/zinc/36/46/93/176364693.db2.gz NLHXEPKGFHAECD-VXGBXAGGSA-N 1 0 276.402 0.521 50 0 CCAARO O[C@@H]1COCC[N@H+](CCOc2ccc(F)cc2)C1 ZINC000077379025 177260881 /nfs/dbraw/zinc/26/08/81/177260881.db2.gz DXLHEEIWDFBGRG-LBPRGKRZSA-N 1 0 255.289 0.898 50 0 CCAARO O=C1NC2(CC[NH2+]CC2)C(=O)N1Cc1nccs1 ZINC000077440963 177269782 /nfs/dbraw/zinc/26/97/82/177269782.db2.gz MNTYWQGSEYPLOC-UHFFFAOYSA-N 1 0 266.326 0.317 50 0 CCAARO O[C@@]1(CNCCSc2ccccn2)C[NH2+]CCOC1 ZINC000077504884 177276066 /nfs/dbraw/zinc/27/60/66/177276066.db2.gz JVOVDDHMIVUWGS-CYBMUJFWSA-N 1 0 283.397 0.114 50 0 CCAARO O=C(NCc1ncccn1)c1cn[nH]c1[C@H]1CCCC[NH2+]1 ZINC000685941184 545871308 /nfs/dbraw/zinc/87/13/08/545871308.db2.gz ADBKCZQTWWAKDK-LLVKDONJSA-N 1 0 286.339 0.944 50 0 CCAARO [NH3+][C@H]1CCCCN(C(=O)Cn2nc3ccccc3n2)C1 ZINC000082156646 544484562 /nfs/dbraw/zinc/48/45/62/544484562.db2.gz ZMSMHKKQQFMRAI-NSHDSACASA-N 1 0 273.340 0.771 50 0 CCAARO [NH3+][C@@H]1CCCCN(C(=O)Cn2nc3ccccc3n2)C1 ZINC000082156648 544484576 /nfs/dbraw/zinc/48/45/76/544484576.db2.gz ZMSMHKKQQFMRAI-LLVKDONJSA-N 1 0 273.340 0.771 50 0 CCAARO COCC[N@@H+]1CC[C@H](CN(C)C(=O)Cc2cc(C)no2)C1 ZINC000230544014 544855519 /nfs/dbraw/zinc/85/55/19/544855519.db2.gz WQCWJAJUOGHMOC-CYBMUJFWSA-N 1 0 295.383 0.952 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(c2ncnc3c2CCC3)C[C@H]1C ZINC000071859501 274272988 /nfs/dbraw/zinc/27/29/88/274272988.db2.gz CSSKSQMQYDESAU-VXGBXAGGSA-N 1 0 276.384 0.857 50 0 CCAARO O=c1[nH]ccn1CC[N@@H+]1CCCN(c2ncccn2)CC1 ZINC000244773865 275042875 /nfs/dbraw/zinc/04/28/75/275042875.db2.gz PHZIQHFSINKCQZ-UHFFFAOYSA-N 1 0 288.355 0.179 50 0 CCAARO OCc1cccc(C[C@@H]2CC[N@@H+](C(CO)CO)C2)c1 ZINC000091933545 275050613 /nfs/dbraw/zinc/05/06/13/275050613.db2.gz POWJJNHCXJJLGN-ZDUSSCGKSA-N 1 0 265.353 0.397 50 0 CCAARO c1coc(-c2nnc3ccc(N4CC[NH2+]CC4)nn32)c1 ZINC000038478034 275074621 /nfs/dbraw/zinc/07/46/21/275074621.db2.gz WQQGWQOFYZJANS-UHFFFAOYSA-N 1 0 270.296 0.794 50 0 CCAARO C[NH+]1CCN(c2nc(Cl)nc3nc[nH]c32)CC1 ZINC000009419630 277113806 /nfs/dbraw/zinc/11/38/06/277113806.db2.gz YJKOVSVBPZSSEB-UHFFFAOYSA-N 1 0 252.709 0.758 50 0 CCAARO C[N@H+]1[C@@H]2CC[C@H]1CCN(C(=O)c1cn3c(n1)CNCC3)C2 ZINC000072129371 277215543 /nfs/dbraw/zinc/21/55/43/277215543.db2.gz DMMMIAOLOOCKEK-NWDGAFQWSA-N 1 0 289.383 0.295 50 0 CCAARO CC(C)(C)[C@H]([NH3+])C(=O)N1CCC[C@H](CC(N)=O)C1 ZINC000163791861 277248245 /nfs/dbraw/zinc/24/82/45/277248245.db2.gz VDEQWVJNSYUTKV-MWLCHTKSSA-N 1 0 255.362 0.474 50 0 CCAARO CC(C)n1cnnc1CN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000095501624 278141013 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Cn1nccc1CCC(=O)N1CCOC[C@H](C[NH+](C)C)C1 ZINC000426379609 289218717 /nfs/dbraw/zinc/21/87/17/289218717.db2.gz DDXJGVVERAUTAX-CYBMUJFWSA-N 1 0 294.399 0.389 50 0 CCAARO CN(C)S(=O)(=O)N1CCC2(CC1)CCC[N@H+](C)CC2 ZINC000067982640 289252052 /nfs/dbraw/zinc/25/20/52/289252052.db2.gz QEZNOPMKIYLMBR-UHFFFAOYSA-N 1 0 289.445 0.991 50 0 CCAARO C[C@H]([NH3+])CCNS(=O)(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000225447827 289771874 /nfs/dbraw/zinc/77/18/74/289771874.db2.gz OENODABRCVVISC-DCAQKATOSA-N 1 0 263.407 0.536 50 0 CCAARO CN1CCN(C(=O)[C@H]2CC[C@H]([NH3+])C2)C(C)(C)C1=O ZINC000094866241 290027014 /nfs/dbraw/zinc/02/70/14/290027014.db2.gz NWJHSLRVZKYWMH-UWVGGRQHSA-N 1 0 253.346 0.193 50 0 CCAARO C[C@H](O)C[NH+]1CCC(CN[C@H]2C[C@H](C)OC2=O)CC1 ZINC000106662700 290085552 /nfs/dbraw/zinc/08/55/52/290085552.db2.gz HWLQYKXTLMQJCE-GVXVVHGQSA-N 1 0 270.373 0.373 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H]([NH3+])C1 ZINC000036297034 293720827 /nfs/dbraw/zinc/72/08/27/293720827.db2.gz 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/nfs/dbraw/zinc/31/69/87/328316987.db2.gz TVXMVGHYSDEUPV-QMMMGPOBSA-N 1 0 260.253 0.474 50 0 CCAARO O=C(N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12)C1(Cn2ccnc2)CC1 ZINC000534644803 328330200 /nfs/dbraw/zinc/33/02/00/328330200.db2.gz WBNNWQXLUXDYFW-KPWCQOOUSA-N 1 0 286.379 0.872 50 0 CCAARO Cc1nnc(N2CCC3(CC2)C[NH2+]CCO3)s1 ZINC000534630552 328331098 /nfs/dbraw/zinc/33/10/98/328331098.db2.gz KZUCLXLRYIRXRR-UHFFFAOYSA-N 1 0 254.359 0.805 50 0 CCAARO CCc1[nH]nc(C(=O)N[C@H]2C[N@@H+](CC)C[C@@H]2OC)c1C ZINC000534631854 328331712 /nfs/dbraw/zinc/33/17/12/328331712.db2.gz UQSWHTDDBNKQSS-RYUDHWBXSA-N 1 0 280.372 0.729 50 0 CCAARO COC(=O)c1cc(O)cc(C(=O)N2CCC[C@H]([NH3+])C2)c1 ZINC000534632429 328331917 /nfs/dbraw/zinc/33/19/17/328331917.db2.gz JOGKFCXTBWNPSQ-NSHDSACASA-N 1 0 278.308 0.742 50 0 CCAARO O=c1cc(CN2CCC[C@@]3(CC[NH2+]C3)C2)[nH]c(=O)[nH]1 ZINC000534636304 328333719 /nfs/dbraw/zinc/33/37/19/328333719.db2.gz HQRMILQCMMRAQD-ZDUSSCGKSA-N 1 0 264.329 0.463 50 0 CCAARO CCn1nccc1S(=O)(=O)N(C)C[C@@H]1CCC[NH2+]C1 ZINC000534640394 328336025 /nfs/dbraw/zinc/33/60/25/328336025.db2.gz YPHCCVZJQQZXEV-LLVKDONJSA-N 1 0 286.401 0.523 50 0 CCAARO Cc1cc2nc(CCNC(=O)NCC(N)=O)[nH]c2cc1C ZINC000534656641 328340073 /nfs/dbraw/zinc/34/00/73/328340073.db2.gz IFHPRLGZKBNASY-UHFFFAOYSA-N 1 0 289.339 0.507 50 0 CCAARO CCCn1ccnc1CNC(=O)[C@H](C)C[NH+]1CCOCC1 ZINC000534665400 328344958 /nfs/dbraw/zinc/34/49/58/328344958.db2.gz XNUJERVGIDGYOC-CYBMUJFWSA-N 1 0 294.399 0.878 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)N1C[C@@H]2CC[NH2+][C@@H]2C1 ZINC000534675154 328346639 /nfs/dbraw/zinc/34/66/39/328346639.db2.gz UMAGUQYNDDNQKQ-VHSXEESVSA-N 1 0 271.342 0.274 50 0 CCAARO C[C@@H]1CN(C(=O)CN2C[C@@H]3CC[C@H]2C[NH2+]C3)C[C@H](C)O1 ZINC000534674518 328349163 /nfs/dbraw/zinc/34/91/63/328349163.db2.gz SRVFKCWHQHDYDI-RQJABVFESA-N 1 0 281.400 0.306 50 0 CCAARO CN1CC[NH+](C2(CNC(=O)c3cn[nH]c3)CCCC2)CC1 ZINC000534676252 328351694 /nfs/dbraw/zinc/35/16/94/328351694.db2.gz KTQASLVGPIFQDG-UHFFFAOYSA-N 1 0 291.399 0.700 50 0 CCAARO CCc1ccc(S(=O)(=O)NC[C@@]2(O)CCC[NH2+]C2)cc1 ZINC000534676006 328356062 /nfs/dbraw/zinc/35/60/62/328356062.db2.gz GUFGYNREHLCLFH-CQSZACIVSA-N 1 0 298.408 0.642 50 0 CCAARO CCn1c(=O)n(C)nc1C1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000067983425 523111126 /nfs/dbraw/zinc/11/11/26/523111126.db2.gz QMYCIXLYFTZVTD-GFCCVEGCSA-N 1 0 294.399 0.818 50 0 CCAARO CN(C[C@@H]1CC[N@H+](C)C1(C)C)c1cncc(C(N)=O)n1 ZINC000670446546 545235493 /nfs/dbraw/zinc/23/54/93/545235493.db2.gz LWRYBCBXHCUDHA-JTQLQIEISA-N 1 0 277.372 0.742 50 0 CCAARO Cc1[nH+]c(N(C)C)nc(N(C)Cc2nncn2C)c1C ZINC000670446961 545235574 /nfs/dbraw/zinc/23/55/74/545235574.db2.gz BJFOROMLUPCPAD-UHFFFAOYSA-N 1 0 275.360 0.924 50 0 CCAARO COc1ccc2ncn(C[C@]3(O)CCC[NH2+]C3)c(=O)c2c1 ZINC000670434163 545234594 /nfs/dbraw/zinc/23/45/94/545234594.db2.gz HEVGPOGQXQPDLJ-HNNXBMFYSA-N 1 0 289.335 0.520 50 0 CCAARO O=C(C1CC[NH+](C[C@H]2CCC(=O)O2)CC1)N1CCOCC1 ZINC000670435458 545234662 /nfs/dbraw/zinc/23/46/62/545234662.db2.gz KMIGAHRAKWHRJY-CYBMUJFWSA-N 1 0 296.367 0.263 50 0 CCAARO CC(C)[C@H]([NH2+]Cc1cnn(C)c1)C(=O)N1CCOCC1 ZINC000096460032 529123797 /nfs/dbraw/zinc/12/37/97/529123797.db2.gz ZIAOYVFEJZJZRB-ZDUSSCGKSA-N 1 0 280.372 0.393 50 0 CCAARO C[C@@H](C1CC1)N(C)S(=O)(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000257365426 567927879 /nfs/dbraw/zinc/92/78/79/567927879.db2.gz KHNVWIXDRZWXDQ-AAEUAGOBSA-N 1 0 287.429 0.742 50 0 CCAARO C[C@H](C1CC1)N(C)S(=O)(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000257365427 567928005 /nfs/dbraw/zinc/92/80/05/567928005.db2.gz KHNVWIXDRZWXDQ-YPMHNXCESA-N 1 0 287.429 0.742 50 0 CCAARO CC(C)(C)OC(=O)[C@@](C)(O)C[NH2+]Cc1ccc(N)nc1 ZINC000952995815 614003739 /nfs/dbraw/zinc/00/37/39/614003739.db2.gz ZWQXUOKSYILLQG-AWEZNQCLSA-N 1 0 281.356 0.846 50 0 CCAARO CCOCC(=O)N(C[C@H]1CCOC1)C1CC[NH+](C)CC1 ZINC000169751017 637058067 /nfs/dbraw/zinc/05/80/67/637058067.db2.gz YWIHPKSYTHOCGQ-CYBMUJFWSA-N 1 0 284.400 0.982 50 0 CCAARO Cc1nc(=O)[nH]c(C)c1CCC(=O)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000077556203 638192283 /nfs/dbraw/zinc/19/22/83/638192283.db2.gz SXZUEYMSJBYGDL-WCQYABFASA-N 1 0 290.367 0.140 50 0 CCAARO c1c(CN2CCc3ncccc3C2)nn2c1C[NH2+]CC2 ZINC000072143708 638692660 /nfs/dbraw/zinc/69/26/60/638692660.db2.gz OOAQTZANEJCMSB-UHFFFAOYSA-N 1 0 269.352 0.940 50 0 CCAARO CC(C)n1cc(CN2CC[N@H+](C)[C@@H](CCO)C2)cn1 ZINC000019841273 651018056 /nfs/dbraw/zinc/01/80/56/651018056.db2.gz PQUYRLXJSLCYCN-AWEZNQCLSA-N 1 0 266.389 0.962 50 0 CCAARO CC[N@@H+]1CCCC[C@@H]1C(=O)NC[C@@H](O)c1nccn1C ZINC000020149169 651035883 /nfs/dbraw/zinc/03/58/83/651035883.db2.gz OUUPUFBBIBINGK-VXGBXAGGSA-N 1 0 280.372 0.444 50 0 CCAARO Cc1nc(CNCCC[N@@H+]2CCC[C@@H](O)C2)n(C)c1C ZINC000952965579 649613332 /nfs/dbraw/zinc/61/33/32/649613332.db2.gz DSFGSSBYZQBAQJ-CQSZACIVSA-N 1 0 280.416 0.973 50 0 CCAARO Cc1ncnc(N2CCN(C(=O)[C@H]3C=CC[NH2+]3)CC2)c1C ZINC000952970112 649613373 /nfs/dbraw/zinc/61/33/73/649613373.db2.gz NYGSUDHYXGBWPJ-CYBMUJFWSA-N 1 0 287.367 0.270 50 0 CCAARO Nc1ncccc1C[NH2+]CCN1CCCC[C@@H]1CO ZINC000952980056 649614098 /nfs/dbraw/zinc/61/40/98/649614098.db2.gz TXNUKOSLWFPLRR-CYBMUJFWSA-N 1 0 264.373 0.600 50 0 CCAARO Cc1nccn1[C@@H](C)C(=O)N[C@H]1CC(=O)N(C)C1 ZINC000032580869 816364284 /nfs/dbraw/zinc/36/42/84/816364284.db2.gz DENOICSLETVTPQ-WPRPVWTQSA-N 1 0 250.302 0.099 50 0 CCAARO Cc1nccn1CC[C@H](C)[NH2+]CCc1ncnn1C ZINC000821182069 821457123 /nfs/dbraw/zinc/45/71/23/821457123.db2.gz RMJIREHGESKGCB-NSHDSACASA-N 1 0 262.361 0.931 50 0 CCAARO Cc1n[nH]c2c1CN(C(=O)CN(C)C1CC[NH2+]CC1)CC2 ZINC000823666865 821529920 /nfs/dbraw/zinc/52/99/20/821529920.db2.gz CMGXDADUIJYMRW-UHFFFAOYSA-N 1 0 291.399 0.287 50 0 CCAARO CNc1ncccc1C(=O)NC[C@H]1COCC[N@H+](C)C1 ZINC000824095202 821614984 /nfs/dbraw/zinc/61/49/84/821614984.db2.gz RNECDQJAAKUFAR-LLVKDONJSA-N 1 0 278.356 0.431 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNS(=O)(=O)C(C)C)C1 ZINC000824412438 821630041 /nfs/dbraw/zinc/63/00/41/821630041.db2.gz RZKWFVWEQPZWAH-LLVKDONJSA-N 1 0 264.391 0.283 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)c2ccc(C)[nH]c2=O)C1 ZINC000824412466 821630374 /nfs/dbraw/zinc/63/03/74/821630374.db2.gz VKSYXQSYAGNDJM-GFCCVEGCSA-N 1 0 293.367 0.794 50 0 CCAARO O=S(=O)(NCC1(C[NH+]2CCCC2)CC1)N1CCCC1 ZINC000828388688 821768935 /nfs/dbraw/zinc/76/89/35/821768935.db2.gz XYFSJIHJTOZOTG-UHFFFAOYSA-N 1 0 287.429 0.793 50 0 CCAARO CCS(=O)(=O)NC[C@H](C)[NH2+]CC1(CO)CCC1 ZINC000828686005 821804424 /nfs/dbraw/zinc/80/44/24/821804424.db2.gz UORZRKZDHUQHNH-JTQLQIEISA-N 1 0 264.391 0.066 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@@H]1CO)c1ccc(CO)o1 ZINC000828710811 821810007 /nfs/dbraw/zinc/81/00/07/821810007.db2.gz JDTLWSGMQUUWJP-GFCCVEGCSA-N 1 0 296.367 0.739 50 0 CCAARO Cc1ncc(CN2CC[N@H+](C)[C@H](CCO)C2)n1C ZINC000043053798 840257738 /nfs/dbraw/zinc/25/77/38/840257738.db2.gz LJVVOYPJKVFJPY-GFCCVEGCSA-N 1 0 252.362 0.227 50 0 CCAARO CC1(C)[C@H](NC(=O)c2ccc(-n3cnnn3)cc2)C[C@@H]1[NH3+] ZINC000398346653 854476947 /nfs/dbraw/zinc/47/69/47/854476947.db2.gz PVYNREAUEVNQBG-NWDGAFQWSA-N 1 0 286.339 0.518 50 0 CCAARO Cc1ccnn1CC(=O)NCc1c(C)ncc2c1CC[NH2+]C2 ZINC000077374989 854765586 /nfs/dbraw/zinc/76/55/86/854765586.db2.gz JWUVQUMEUPNXGG-UHFFFAOYSA-N 1 0 299.378 0.857 50 0 CCAARO COCC[NH+]1[C@H](C)CN(Cc2nncn2C)C[C@H]1C ZINC000096483717 230380963 /nfs/dbraw/zinc/38/09/63/230380963.db2.gz CMPNLTRAMWYJJQ-VXGBXAGGSA-N 1 0 267.377 0.356 50 0 CCAARO Cc1ccc(F)cc1C(=O)NC[C@]1(O)CC[NH2+]C1 ZINC000097910594 230387700 /nfs/dbraw/zinc/38/77/00/230387700.db2.gz XJKOOQUMDMGPPZ-ZDUSSCGKSA-N 1 0 252.289 0.588 50 0 CCAARO O=C(C[NH+]1CCCC1)NCc1noc([C@@H]2CCCO2)n1 ZINC000222839968 230398618 /nfs/dbraw/zinc/39/86/18/230398618.db2.gz OIEDVAKGQQAHQD-JTQLQIEISA-N 1 0 280.328 0.633 50 0 CCAARO OCCO[C@H]1C[C@@H](O)C12CCN(c1cc[nH+]cc1)CC2 ZINC000091746270 349474111 /nfs/dbraw/zinc/47/41/11/349474111.db2.gz QINXXIPGYHPBOY-KGLIPLIRSA-N 1 0 278.352 0.810 50 0 CCAARO [NH3+]C[C@@]1(O)CCN(C(=O)OCc2ccccc2)C1 ZINC000095743343 185025027 /nfs/dbraw/zinc/02/50/27/185025027.db2.gz AEEKQDZDDCUGNU-ZDUSSCGKSA-N 1 0 250.298 0.719 50 0 CCAARO CN1CCN(C(=O)C[NH2+]CC2CC2)C(C)(C)C1=O ZINC000094866118 349577695 /nfs/dbraw/zinc/57/76/95/349577695.db2.gz USCYOHLQCABHEJ-UHFFFAOYSA-N 1 0 253.346 0.065 50 0 CCAARO O=C1[C@@H](N2CC[NH2+]CC2)CCCN1CC(F)(F)F ZINC000095348354 349601779 /nfs/dbraw/zinc/60/17/79/349601779.db2.gz XLAGMVOBCZQMBA-VIFPVBQESA-N 1 0 265.279 0.445 50 0 CCAARO CCc1cnc(NCC[NH+]2CCC(O)CC2)nc1 ZINC000095359219 349602710 /nfs/dbraw/zinc/60/27/10/349602710.db2.gz YRRAAGVARVQENF-UHFFFAOYSA-N 1 0 250.346 0.908 50 0 CCAARO C[C@@H]([NH3+])C(=O)N(C)Cc1cccc(-c2nn[nH]n2)c1 ZINC000095135709 349590550 /nfs/dbraw/zinc/59/05/50/349590550.db2.gz XILKDUZQCARQRV-MRVPVSSYSA-N 1 0 260.301 0.172 50 0 CCAARO CCOC[C@@H](O)C[N@@H+]1CCCC[C@@H]1C(=O)N1CCCC1 ZINC000095396833 349607142 /nfs/dbraw/zinc/60/71/42/349607142.db2.gz USDXQTYBGNRRDG-UONOGXRCSA-N 1 0 284.400 0.861 50 0 CCAARO Cc1cccc(C)c1OC1CN(C(=O)C[C@@H](O)C[NH3+])C1 ZINC000095390978 349607317 /nfs/dbraw/zinc/60/73/17/349607317.db2.gz JTQPRPMXWYGHOD-GFCCVEGCSA-N 1 0 278.352 0.603 50 0 CCAARO [NH3+]CCNS(=O)(=O)Cc1ccc(Br)cc1 ZINC000095432001 349609952 /nfs/dbraw/zinc/60/99/52/349609952.db2.gz BZYPFCGZWUATQO-UHFFFAOYSA-N 1 0 293.186 0.827 50 0 CCAARO C[NH+](C)CCC(=O)NCc1ccc(F)c(CO)c1 ZINC000095434763 349611078 /nfs/dbraw/zinc/61/10/78/349611078.db2.gz QLOXICSHDAYAMV-UHFFFAOYSA-N 1 0 254.305 0.886 50 0 CCAARO CC(C)c1cc(C(=O)N2CCC[NH2+]CC2)n(C)n1 ZINC000095971477 349615439 /nfs/dbraw/zinc/61/54/39/349615439.db2.gz VKZCMNZJMSSITO-UHFFFAOYSA-N 1 0 250.346 0.979 50 0 CCAARO CS(=O)(=O)CCN1CCN(c2cc[nH+]cc2)CC1 ZINC000096473739 349618856 /nfs/dbraw/zinc/61/88/56/349618856.db2.gz RAUFFZQDARFIMC-UHFFFAOYSA-N 1 0 269.370 0.248 50 0 CCAARO Nc1nc(-n2cccn2)cc(N(CCO)C2CC2)[nH+]1 ZINC000097103079 349627915 /nfs/dbraw/zinc/62/79/15/349627915.db2.gz KDWWHSQLJPOSBK-UHFFFAOYSA-N 1 0 260.301 0.206 50 0 CCAARO CC1CCN(C(=O)C[NH2+]C(C)(C)CC(N)=O)CC1 ZINC000097112797 349629096 /nfs/dbraw/zinc/62/90/96/349629096.db2.gz CCUUFWOOPPNDJD-UHFFFAOYSA-N 1 0 255.362 0.489 50 0 CCAARO Cc1nn(CCO)c(C)c1C[NH2+][C@H]1CCCCNC1=O ZINC000097159923 349631214 /nfs/dbraw/zinc/63/12/14/349631214.db2.gz QTVHQEFVNQEXFZ-ZDUSSCGKSA-N 1 0 280.372 0.251 50 0 CCAARO Cn1ccnc1CCNC(=O)[C@@H](C1CC1)[NH+]1CCCC1 ZINC000097376444 349639933 /nfs/dbraw/zinc/63/99/33/349639933.db2.gz SYAJNUFHLWANHM-CQSZACIVSA-N 1 0 276.384 0.953 50 0 CCAARO Cc1cccc(CC(=O)N2C[C@@H](CO)[C@H]([NH+](C)C)C2)c1 ZINC000253413894 352534177 /nfs/dbraw/zinc/53/41/77/352534177.db2.gz VYBLLYPYUWZJIV-LSDHHAIUSA-N 1 0 276.380 0.918 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1ccc(CNC(N)=O)cc1 ZINC000125931467 187205471 /nfs/dbraw/zinc/20/54/71/187205471.db2.gz RPYXVMIKPGYHLR-JTQLQIEISA-N 1 0 276.340 0.289 50 0 CCAARO CC(C)n1cc(S(=O)(=O)N[C@@H]2C[N@H+](C)C[C@@H]2C)cn1 ZINC000107058899 349736017 /nfs/dbraw/zinc/73/60/17/349736017.db2.gz IPWWKZCXGDIFQK-CMPLNLGQSA-N 1 0 286.401 0.692 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)CCOc1ccc(C(N)=O)cc1 ZINC000126265119 187228486 /nfs/dbraw/zinc/22/84/86/187228486.db2.gz NOFCVMIYKSAPKX-NSHDSACASA-N 1 0 291.351 0.375 50 0 CCAARO CN(C[C@@H]1CCC[N@H+](C)C1)C(=O)c1cnns1 ZINC000115437105 349855257 /nfs/dbraw/zinc/85/52/57/349855257.db2.gz XOKJDWDXVMZEHA-SECBINFHSA-N 1 0 254.359 0.952 50 0 CCAARO CNC(=O)c1ccc(/C=C\C(=O)N2CC[NH2+]C[C@H]2C)cc1 ZINC000254941651 290752454 /nfs/dbraw/zinc/75/24/54/290752454.db2.gz ZLTCFXSNYLDAPA-VVEJJEBESA-N 1 0 287.363 0.880 50 0 CCAARO Cc1ccccc1-n1cnnc1CN1CC[NH2+]CC1 ZINC000085346255 179028906 /nfs/dbraw/zinc/02/89/06/179028906.db2.gz IAKDMBKYAHPJLT-UHFFFAOYSA-N 1 0 257.341 0.981 50 0 CCAARO CC1CCN(S(=O)(=O)N(C)CC[NH+]2CCCC2)CC1 ZINC000343640569 137146776 /nfs/dbraw/zinc/14/67/76/137146776.db2.gz FPTIKBOMCOEKTB-UHFFFAOYSA-N 1 0 289.445 0.991 50 0 CCAARO COc1cc(C(=O)NCC[NH3+])cc(OC)c1OC ZINC000002568876 347968673 /nfs/dbraw/zinc/96/86/73/347968673.db2.gz LWSNSHLHAABMRF-UHFFFAOYSA-N 1 0 254.286 0.401 50 0 CCAARO Cc1cc(C)cc(OC[C@@H](O)C[NH+](CCO)CCO)c1 ZINC000002940835 347975180 /nfs/dbraw/zinc/97/51/80/347975180.db2.gz MUWPQNNPDWAEST-AWEZNQCLSA-N 1 0 283.368 0.330 50 0 CCAARO CCN(CC)C(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000000495389 347948814 /nfs/dbraw/zinc/94/88/14/347948814.db2.gz UJCIMZMAMQEPPB-UHFFFAOYSA-N 1 0 255.347 0.602 50 0 CCAARO COc1cc(C[NH2+]C(C)(C)CO)ccc1OCC(N)=O ZINC000004655928 347998745 /nfs/dbraw/zinc/99/87/45/347998745.db2.gz YZKMWUOHKZUQCW-UHFFFAOYSA-N 1 0 282.340 0.420 50 0 CCAARO Cc1cc(=O)n2nc(NC(=O)CSC(N)=[NH2+])sc2n1 ZINC000004599575 347999266 /nfs/dbraw/zinc/99/92/66/347999266.db2.gz BBMZNONPBQULEC-UHFFFAOYSA-N 1 0 298.353 0.025 50 0 CCAARO COC(=O)c1ccc(OC[C@@H](O)C[NH+](C)C)cc1 ZINC000005524923 348001456 /nfs/dbraw/zinc/00/14/56/348001456.db2.gz SONXOBMWMCSYQI-NSHDSACASA-N 1 0 253.298 0.775 50 0 CCAARO C[C@@H]1CCC[N@H+](Cc2cc(=O)n(C)c(=O)n2C)C1 ZINC000011234750 348016491 /nfs/dbraw/zinc/01/64/91/348016491.db2.gz VTESQEXOSOCCKI-SNVBAGLBSA-N 1 0 251.330 0.316 50 0 CCAARO Cc1cc(NC(=O)CC[N@H+]2CCC[C@@H]2C(=O)N(C)C)no1 ZINC000012732979 348020453 /nfs/dbraw/zinc/02/04/53/348020453.db2.gz OXPZZPQXDDWRSF-LLVKDONJSA-N 1 0 294.355 0.864 50 0 CCAARO COC[C@@H](C)[NH2+]Cc1ccc(OCC(N)=O)cc1 ZINC000019904466 348073680 /nfs/dbraw/zinc/07/36/80/348073680.db2.gz DEOKPCVRRFZDSM-SNVBAGLBSA-N 1 0 252.314 0.675 50 0 CCAARO O=S1(=O)C[C@H](O)[C@H]([NH2+]CCCc2ccccc2)C1 ZINC000013735457 348030371 /nfs/dbraw/zinc/03/03/71/348030371.db2.gz GBHFIYHKHQUKJC-OLZOCXBDSA-N 1 0 269.366 0.367 50 0 CCAARO O=S1(=O)C[C@H](O)[C@H]([NH2+]CCc2cccs2)C1 ZINC000013719153 348030732 /nfs/dbraw/zinc/03/07/32/348030732.db2.gz AMVCUCKWSHWMRJ-ZJUUUORDSA-N 1 0 261.368 0.038 50 0 CCAARO CC(C)[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000023662090 348085535 /nfs/dbraw/zinc/08/55/35/348085535.db2.gz KOJBJLYPNFCZED-UHFFFAOYSA-N 1 0 260.345 0.894 50 0 CCAARO COc1ccccc1S(=O)(=O)N1CCC[C@@H]([NH3+])C1 ZINC000036297308 348165166 /nfs/dbraw/zinc/16/51/66/348165166.db2.gz CYXVGTYTZABGEX-SNVBAGLBSA-N 1 0 270.354 0.807 50 0 CCAARO CCOc1cccc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000037679748 348198585 /nfs/dbraw/zinc/19/85/85/348198585.db2.gz MWRSZOLIBMTOKT-DGCLKSJQSA-N 1 0 264.325 0.424 50 0 CCAARO CN(CCOc1cccc(Cl)c1)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037802282 348206178 /nfs/dbraw/zinc/20/61/78/348206178.db2.gz PEBFSAZAWPQCKS-DGCLKSJQSA-N 1 0 298.770 0.900 50 0 CCAARO CCCc1cc(C(=O)NCCN2CC[NH+](CC)CC2)[nH]n1 ZINC000042592164 348286041 /nfs/dbraw/zinc/28/60/41/348286041.db2.gz NNZSELOGNMBFHX-UHFFFAOYSA-N 1 0 293.415 0.730 50 0 CCAARO C[NH+](C)C1(CNC(=O)CN2CSCC2=O)CCCC1 ZINC000042762802 348294018 /nfs/dbraw/zinc/29/40/18/348294018.db2.gz VTXYYOQLOXGABT-UHFFFAOYSA-N 1 0 285.413 0.510 50 0 CCAARO COc1ccccc1CNC(=O)C[N@@H+]1CCC[C@H]1CO ZINC000050116050 348468417 /nfs/dbraw/zinc/46/84/17/348468417.db2.gz OCDMFEMVOKRAMF-ZDUSSCGKSA-N 1 0 278.352 0.768 50 0 CCAARO COc1ccc(S(=O)(=O)N2CC[C@H](C[NH3+])C2)cc1C ZINC000050246692 348471953 /nfs/dbraw/zinc/47/19/53/348471953.db2.gz QJJAIXRSLNROEF-LLVKDONJSA-N 1 0 284.381 0.973 50 0 CCAARO CCn1cc(C[NH2+][C@@H](C)CN2CCOCC2)cn1 ZINC000050539703 348477060 /nfs/dbraw/zinc/47/70/60/348477060.db2.gz GSUDWJKNLDYVQN-LBPRGKRZSA-N 1 0 252.362 0.713 50 0 CCAARO Cn1ncc2c1ncnc2NC[C@@H](O)C[NH+]1CCCCC1 ZINC000052131480 348505340 /nfs/dbraw/zinc/50/53/40/348505340.db2.gz KGQDDNAZEUMNIE-LLVKDONJSA-N 1 0 290.371 0.622 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)Cn2nc(C)cc2C)C1 ZINC000053201917 348522283 /nfs/dbraw/zinc/52/22/83/348522283.db2.gz CXRJZJIBHIHXID-GFCCVEGCSA-N 1 0 250.346 0.710 50 0 CCAARO Cc1ccc(CN(CC[NH+](C)C)C[C@@H](O)CO)s1 ZINC000055120208 348570923 /nfs/dbraw/zinc/57/09/23/348570923.db2.gz FFNROIKWHBUHQK-GFCCVEGCSA-N 1 0 272.414 0.773 50 0 CCAARO COCC[N@@H+](Cc1ccc(C)cc1)C[C@@H](O)CO ZINC000055342103 348575944 /nfs/dbraw/zinc/57/59/44/348575944.db2.gz VLKKNGJSHZWGSP-CQSZACIVSA-N 1 0 253.342 0.797 50 0 CCAARO C[C@H](Cn1cncn1)[NH2+]Cc1ccc2nonc2c1 ZINC000065407077 348714633 /nfs/dbraw/zinc/71/46/33/348714633.db2.gz YEUWEPXJCCJGPK-SECBINFHSA-N 1 0 258.285 0.993 50 0 CCAARO Cn1cc(CCNC(=O)N2CCC[N@H+](C)CC2)cn1 ZINC000065439760 348716398 /nfs/dbraw/zinc/71/63/98/348716398.db2.gz YSRIXIUAEOCKHA-UHFFFAOYSA-N 1 0 265.361 0.310 50 0 CCAARO C[C@H]1CCCCN1C(=O)CN1CC[NH+](CC(C)(C)O)CC1 ZINC000065515157 348719682 /nfs/dbraw/zinc/71/96/82/348719682.db2.gz ALKTVRNLTFTMFD-AWEZNQCLSA-N 1 0 297.443 0.776 50 0 CCAARO Cc1cc(NCCc2ncc[nH]2)nc(N2CCOCC2)[nH+]1 ZINC000065508221 348719746 /nfs/dbraw/zinc/71/97/46/348719746.db2.gz BLIMLSLRYFBXLP-UHFFFAOYSA-N 1 0 288.355 0.999 50 0 CCAARO Cc1cc(C(=O)N2CC[C@H]3CC[C@@H](C2)[NH2+]3)cc(=O)[nH]1 ZINC000067473172 348774834 /nfs/dbraw/zinc/77/48/34/348774834.db2.gz GDEXEOLAFLBQRT-NEPJUHHUSA-N 1 0 261.325 0.650 50 0 CCAARO COc1cccc(CN2CCC[C@](O)(C[NH3+])C2=O)c1OC ZINC000067473475 348775530 /nfs/dbraw/zinc/77/55/30/348775530.db2.gz MCDIVWFCTYCSRZ-HNNXBMFYSA-N 1 0 294.351 0.516 50 0 CCAARO [NH3+][C@]1(C(=O)[O-])CCN(Cc2cccn2-c2cc[nH+]cc2)C1 ZINC000067772520 348785063 /nfs/dbraw/zinc/78/50/63/348785063.db2.gz LWEAZNXHUOSDQD-OAHLLOKOSA-N 1 0 286.335 0.860 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)NCC2=CCCCC2)C1 ZINC000067885256 348789824 /nfs/dbraw/zinc/78/98/24/348789824.db2.gz PIXRHKXVUPACET-ZDUSSCGKSA-N 1 0 279.384 0.800 50 0 CCAARO CCCc1nc(C)c(CNC(=O)[C@@H]2C[C@@H]([NH3+])CN2)s1 ZINC000067981748 348793313 /nfs/dbraw/zinc/79/33/13/348793313.db2.gz SUMMMRWDECGXAA-ZJUUUORDSA-N 1 0 282.413 0.709 50 0 CCAARO C[C@@H]1CN(C[C@@H]2CCC[N@@H+]2CC(=O)NC2CC2)C[C@@H](C)O1 ZINC000066378184 348740568 /nfs/dbraw/zinc/74/05/68/348740568.db2.gz UOPWRSSNPLZIBD-NFAWXSAZSA-N 1 0 295.427 0.839 50 0 CCAARO CC(C)[NH+]1CCN(Cc2nnnn2C2CC2)CC1 ZINC000069439694 348845929 /nfs/dbraw/zinc/84/59/29/348845929.db2.gz OREUDNKCESBCDT-UHFFFAOYSA-N 1 0 250.350 0.534 50 0 CCAARO CC(C)(C)[C@@H](O)C[NH+]1CCN(CCN2CCCC2=O)CC1 ZINC000069630563 348855995 /nfs/dbraw/zinc/85/59/95/348855995.db2.gz JAFDCYOAQOMDMI-AWEZNQCLSA-N 1 0 297.443 0.633 50 0 CCAARO Cc1noc([C@@H](C)N2CCO[C@H](C[NH+](C)C)C2)n1 ZINC000069780296 348860914 /nfs/dbraw/zinc/86/09/14/348860914.db2.gz PGLMWZDDDRTSJM-MWLCHTKSSA-N 1 0 254.334 0.701 50 0 CCAARO CC(C)(O)C[NH+]1CCN(C(=O)CCc2nccs2)CC1 ZINC000069818886 348862398 /nfs/dbraw/zinc/86/23/98/348862398.db2.gz LJUZRGLWOQRVJS-UHFFFAOYSA-N 1 0 297.424 0.991 50 0 CCAARO COCC[NH+]1CCN(c2nc(C)nc3c2cnn3C)CC1 ZINC000069925252 348867240 /nfs/dbraw/zinc/86/72/40/348867240.db2.gz OKAPRYHLRSFYSI-UHFFFAOYSA-N 1 0 290.371 0.440 50 0 CCAARO CS(=O)(=O)CCC[N@@H+]1CCC[C@@H]1Cn1cccn1 ZINC000069947251 348867275 /nfs/dbraw/zinc/86/72/75/348867275.db2.gz XNUBAXRTXXEXKI-GFCCVEGCSA-N 1 0 271.386 0.782 50 0 CCAARO CC(C)(C)[C@H](O)C[NH+]1CCN(C(=O)Cn2cccn2)CC1 ZINC000069950759 348867746 /nfs/dbraw/zinc/86/77/46/348867746.db2.gz XSQYLVPVZKBJAC-CYBMUJFWSA-N 1 0 294.399 0.434 50 0 CCAARO CC1CC[NH+](C[C@H](O)CN2CCc3cncnc3C2)CC1 ZINC000072253894 348916723 /nfs/dbraw/zinc/91/67/23/348916723.db2.gz JINSZXQLTLPAMS-HNNXBMFYSA-N 1 0 290.411 0.928 50 0 CCAARO O=C(C1CCOCC1)N1CC[NH+]([C@H]2CCC[C@H]2O)CC1 ZINC000072269298 348918151 /nfs/dbraw/zinc/91/81/51/348918151.db2.gz CULIJESRZKYVHB-UONOGXRCSA-N 1 0 282.384 0.471 50 0 CCAARO COC[C@@](C)(CC(=O)OC)[NH2+]CCC(=O)OC(C)C ZINC000075105697 349021645 /nfs/dbraw/zinc/02/16/45/349021645.db2.gz RSFROCGOGNCDJT-CYBMUJFWSA-N 1 0 275.345 0.886 50 0 CCAARO Cn1cc(C[NH2+]C[C@@H]2CCCN2c2cccnn2)cn1 ZINC000075128958 349022902 /nfs/dbraw/zinc/02/29/02/349022902.db2.gz UVABDFCULZNBMG-ZDUSSCGKSA-N 1 0 272.356 0.969 50 0 CCAARO Cn1cc(C[NH2+]C[C@H]2CCCN2c2cccnn2)cn1 ZINC000075128963 349023139 /nfs/dbraw/zinc/02/31/39/349023139.db2.gz UVABDFCULZNBMG-CYBMUJFWSA-N 1 0 272.356 0.969 50 0 CCAARO COC[C@H](O)C[N@@H+]1CCC[C@H](C(=O)NCC(F)(F)F)C1 ZINC000075928466 349058005 /nfs/dbraw/zinc/05/80/05/349058005.db2.gz VAWTWTPOANUCQY-VHSXEESVSA-N 1 0 298.305 0.384 50 0 CCAARO Cc1noc(COCC(=O)N2C[C@@H](C)[C@@H]([NH+](C)C)C2)n1 ZINC000076050894 349066494 /nfs/dbraw/zinc/06/64/94/349066494.db2.gz ZNOMNZBGXDXLPY-KOLCDFICSA-N 1 0 282.344 0.303 50 0 CCAARO O=C([C@@H]1CCOC1)N1CC[NH+]([C@H]2CCC[C@H]2O)CC1 ZINC000078788632 349152915 /nfs/dbraw/zinc/15/29/15/349152915.db2.gz QWIAKYYSCRGSEY-FRRDWIJNSA-N 1 0 268.357 0.081 50 0 CCAARO C[NH+](C)[C@H]1CCCCN(C(=O)CCN2CCCC2=O)C1 ZINC000082114758 349291050 /nfs/dbraw/zinc/29/10/50/349291050.db2.gz SCWQDRBXNQVTDD-ZDUSSCGKSA-N 1 0 281.400 0.942 50 0 CCAARO C[C@@H]([NH2+][C@H](C)c1cnn(C)c1)C(=O)N1CCOCC1 ZINC000089588503 349395843 /nfs/dbraw/zinc/39/58/43/349395843.db2.gz RPMPTRVJYCJWGF-GHMZBOCLSA-N 1 0 266.345 0.318 50 0 CCAARO COCCc1ncc(CN2C[C@H]([NH3+])[C@@H](C3CC3)C2)cn1 ZINC000091444712 180156347 /nfs/dbraw/zinc/15/63/47/180156347.db2.gz NNDWSRIOHNYXQK-KGLIPLIRSA-N 1 0 276.384 0.835 50 0 CCAARO OCc1ccc(C[C@@H]2CC[N@@H+](C(CO)CO)C2)cc1 ZINC000091440248 180156581 /nfs/dbraw/zinc/15/65/81/180156581.db2.gz WVGSTJLUNZOJPE-AWEZNQCLSA-N 1 0 265.353 0.397 50 0 CCAARO Cc1nnnn1CCC[N@H+]1C[C@H](N(C)C)[C@@H](C2CC2)C1 ZINC000091951579 180291525 /nfs/dbraw/zinc/29/15/25/180291525.db2.gz CMILYWJFCGZWJB-KGLIPLIRSA-N 1 0 278.404 0.644 50 0 CCAARO COc1ccc([C@H]2CN(S(C)(=O)=O)C[C@@H]2[NH+](C)C)cc1 ZINC000091965922 180293595 /nfs/dbraw/zinc/29/35/95/180293595.db2.gz HKXVJEDFZKWOPK-KGLIPLIRSA-N 1 0 298.408 0.984 50 0 CCAARO CCC[C@@]1(CO)CCC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000092028017 180309406 /nfs/dbraw/zinc/30/94/06/180309406.db2.gz RQSGFQKHEALYFQ-OAHLLOKOSA-N 1 0 284.400 0.720 50 0 CCAARO Cc1c[nH+]c(N)nc1NCCS(=O)(=O)C(C)C ZINC000092097814 180323697 /nfs/dbraw/zinc/32/36/97/180323697.db2.gz ULPSUNFZJSLRSJ-UHFFFAOYSA-N 1 0 258.347 0.602 50 0 CCAARO CCCn1nccc1C(=O)N1CCN2CC[N@H+](C)C[C@H]2C1 ZINC000106258328 186106415 /nfs/dbraw/zinc/10/64/15/186106415.db2.gz ZGOVUSINCRCLIU-ZDUSSCGKSA-N 1 0 291.399 0.365 50 0 CCAARO CCOC(=O)[C@H]1[C@@H]([NH3+])CCN1C(=O)OC(C)(C)C ZINC000170689184 350852570 /nfs/dbraw/zinc/85/25/70/350852570.db2.gz OPTQHFDIQOZOIL-DTWKUNHWSA-N 1 0 258.318 0.886 50 0 CCAARO C[C@H]1CN(C(=O)c2ncncc2Cl)C[C@H](C)[NH2+]1 ZINC000179148001 351259055 /nfs/dbraw/zinc/25/90/55/351259055.db2.gz UZKLVKWLXRZIEM-YUMQZZPRSA-N 1 0 254.721 0.952 50 0 CCAARO COc1ncccc1C(=O)N1C[C@@H]2CC[C@H]([NH3+])[C@@H]2C1 ZINC000186925382 351522038 /nfs/dbraw/zinc/52/20/38/351522038.db2.gz MDNRHCOBIWDHSO-WCQGTBRESA-N 1 0 261.325 0.900 50 0 CCAARO CNC(=O)c1ccc(/C=C/C(=O)N2CC[NH2+][C@H](C)C2)cc1 ZINC000188415867 351594829 /nfs/dbraw/zinc/59/48/29/351594829.db2.gz FYOQPDYUOPESQK-FZKGZDJFSA-N 1 0 287.363 0.880 50 0 CCAARO CN1C[C@@H](C(=O)NCc2ccc3c(c2)C[NH2+]C3)CC1=O ZINC000188699034 351618486 /nfs/dbraw/zinc/61/84/86/351618486.db2.gz IOSOWCFCCYZVKB-ZDUSSCGKSA-N 1 0 273.336 0.384 50 0 CCAARO Cn1cnn(-c2ccc(NC(=O)[C@H]3CCC[NH2+]3)cc2)c1=O ZINC000195555044 351919431 /nfs/dbraw/zinc/91/94/31/351919431.db2.gz OVPXRWUXJUKJLT-GFCCVEGCSA-N 1 0 287.323 0.262 50 0 CCAARO O=C(NCc1ccc(CO)o1)[C@H]1CCc2nc[nH]c2C1 ZINC000225513516 352008318 /nfs/dbraw/zinc/00/83/18/352008318.db2.gz MHPGPUMFCHOBFK-VIFPVBQESA-N 1 0 275.308 0.916 50 0 CCAARO CN(CCC[NH+]1CCCC1)C(=O)N[C@@H]1CC[S@@](=O)C1 ZINC000225582461 352009241 /nfs/dbraw/zinc/00/92/41/352009241.db2.gz OXTUAHMZFHZBKD-CWTRNNRKSA-N 1 0 287.429 0.635 50 0 CCAARO CN(Cc1ncc[nH]1)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000219494351 351968616 /nfs/dbraw/zinc/96/86/16/351968616.db2.gz ZWUUSNBMGRELCJ-UHFFFAOYSA-N 1 0 273.344 0.623 50 0 CCAARO CSc1ncc(C(=O)N[C@@H]2CC[N@H+](C)C2)cn1 ZINC000220496212 351974082 /nfs/dbraw/zinc/97/40/82/351974082.db2.gz PYMQNCSJWVODQE-SECBINFHSA-N 1 0 252.343 0.632 50 0 CCAARO COc1cc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+](C)C)ccn1 ZINC000220728315 351974910 /nfs/dbraw/zinc/97/49/10/351974910.db2.gz NWBPVKCHUGSYAB-YXCITZCRSA-N 1 0 291.351 0.538 50 0 CCAARO C[C@H](C(=O)N[C@H]1CC[N@@H+]2CCCC[C@@H]12)n1cncn1 ZINC000229387353 352090709 /nfs/dbraw/zinc/09/07/09/352090709.db2.gz HTTKAWHYGRECSY-WOPDTQHZSA-N 1 0 263.345 0.582 50 0 CCAARO CCN(CC)S(=O)(=O)N[C@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000229357146 352091075 /nfs/dbraw/zinc/09/10/75/352091075.db2.gz FLYRKAXMEUXKSY-RYUDHWBXSA-N 1 0 275.418 0.789 50 0 CCAARO C[N@@H+]1CCCC[C@H]1C(=O)N1CCC[C@@H](n2cncn2)C1 ZINC000229653928 352095029 /nfs/dbraw/zinc/09/50/29/352095029.db2.gz ZGTANZQLWCTMPF-OLZOCXBDSA-N 1 0 277.372 0.926 50 0 CCAARO C[N@H+](C[C@@H](O)CN1CCOCC1)[C@@H]1C=CCCC1 ZINC000229862489 352097495 /nfs/dbraw/zinc/09/74/95/352097495.db2.gz IIOAIGRWBMVIIN-ZIAGYGMSSA-N 1 0 254.374 0.720 50 0 CCAARO C[C@@H]1CN(C[C@H]2CCCN2C(=O)C[NH2+]C2CC2)C[C@H](C)O1 ZINC000237616940 352275173 /nfs/dbraw/zinc/27/51/73/352275173.db2.gz XBMATRVRGHEEFX-VNHYZAJKSA-N 1 0 295.427 0.839 50 0 CCAARO COCCCNC(=O)CN1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@@H]2C1 ZINC000245289679 352317121 /nfs/dbraw/zinc/31/71/21/352317121.db2.gz DLCBXIADOXVDDX-KFWWJZLASA-N 1 0 295.427 0.555 50 0 CCAARO NC(=O)c1ccc(/C=C/C(=O)N2CCC[C@H]2C[NH3+])cc1 ZINC000237960833 352292026 /nfs/dbraw/zinc/29/20/26/352292026.db2.gz ZAGODEGKAWKJMP-LJLILKBBSA-N 1 0 273.336 0.748 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+][C@@H](C)C(=O)NC[C@H]2CCCO2)c1 ZINC000242273450 352306177 /nfs/dbraw/zinc/30/61/77/352306177.db2.gz YCUAQBRNWXVZJU-MELADBBJSA-N 1 0 294.399 0.853 50 0 CCAARO Cc1noc(C)c1CN(C)C(=O)C[C@@H]1CN(C)CC[N@@H+]1C ZINC000244647031 352310377 /nfs/dbraw/zinc/31/03/77/352310377.db2.gz GTVSGXVYKPXFNS-CYBMUJFWSA-N 1 0 294.399 0.886 50 0 CCAARO Nc1ncccc1CNC(=O)COC[C@H]1CCCO1 ZINC000244659507 352311064 /nfs/dbraw/zinc/31/10/64/352311064.db2.gz HDXYQSXNCUGAHO-LLVKDONJSA-N 1 0 265.313 0.476 50 0 CCAARO Cc1cccc(NC(=O)[C@@H]2CCC[N@@H+]([C@H](C)C(N)=O)C2)n1 ZINC000248133830 352432720 /nfs/dbraw/zinc/43/27/20/352432720.db2.gz ZNRUJUUVASJXKP-VXGBXAGGSA-N 1 0 290.367 0.914 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CC(=O)NCc2ccco2)C[C@H]1C ZINC000247220526 352405038 /nfs/dbraw/zinc/40/50/38/352405038.db2.gz QLPLLPJEVCLDEY-OLZOCXBDSA-N 1 0 295.383 0.283 50 0 CCAARO COC(=O)[C@@H]1[C@@H]2CCC[C@H]2CN1CC(=O)NC1CC1 ZINC000248786422 352458640 /nfs/dbraw/zinc/45/86/40/352458640.db2.gz CQEACCCYZUAHMJ-NDMJEZRESA-N 1 0 266.341 0.539 50 0 CCAARO CC[C@@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1ncc[nH]1 ZINC000252477678 352515693 /nfs/dbraw/zinc/51/56/93/352515693.db2.gz TTXSBAYGRVUACE-GHMZBOCLSA-N 1 0 286.401 0.559 50 0 CCAARO CC[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cn(C)cn1 ZINC000257366001 352553554 /nfs/dbraw/zinc/55/35/54/352553554.db2.gz FPWBCXRTGQPYRU-RYUDHWBXSA-N 1 0 298.412 0.667 50 0 CCAARO C[C@]1(CN2CCN(c3cccnn3)CC2)CC[NH2+]C1 ZINC000262084105 352576927 /nfs/dbraw/zinc/57/69/27/352576927.db2.gz UDRXYXJWHAZTQC-AWEZNQCLSA-N 1 0 261.373 0.598 50 0 CCAARO CS(=O)(=O)c1ccccc1C(=O)N1CCC[C@H]([NH3+])C1 ZINC000157947493 188348773 /nfs/dbraw/zinc/34/87/73/188348773.db2.gz PLCPYZJTMAZNMN-JTQLQIEISA-N 1 0 282.365 0.653 50 0 CCAARO C[C@@H]1C[N@@H+](CCCNC(=O)c2ccnn2C)C[C@H](C)O1 ZINC000299326631 354009079 /nfs/dbraw/zinc/00/90/79/354009079.db2.gz DMMUJQQGCWDZOI-TXEJJXNPSA-N 1 0 280.372 0.649 50 0 CCAARO CN1CC[N@H+](C)[C@@H](CC(=O)NCCCc2ccco2)C1 ZINC000299756974 354047784 /nfs/dbraw/zinc/04/77/84/354047784.db2.gz FNXKOBQBXGYZSP-ZDUSSCGKSA-N 1 0 279.384 0.964 50 0 CCAARO O=C(Nc1cc(F)cc(F)c1F)N[C@@H]1C[NH2+]CC[C@H]1O ZINC000299765788 354049355 /nfs/dbraw/zinc/04/93/55/354049355.db2.gz BARUUAOUVMCDBN-NXEZZACHSA-N 1 0 289.257 0.948 50 0 CCAARO C[C@H](NC(=O)C1CCOCC1)c1nnc2n1CC[NH2+]CC2 ZINC000299778083 354050433 /nfs/dbraw/zinc/05/04/33/354050433.db2.gz PQJYYLOLUPUFHD-JTQLQIEISA-N 1 0 293.371 0.028 50 0 CCAARO Cc1csc(CCCNC(=O)C[C@@H]2C[NH2+]CCO2)n1 ZINC000299773974 354050779 /nfs/dbraw/zinc/05/07/79/354050779.db2.gz HCFKSYHKFFVUMH-LLVKDONJSA-N 1 0 283.397 0.879 50 0 CCAARO O=C(Nc1ccccc1F)N[C@@H]1C[NH2+]CC[C@H]1O ZINC000299781378 354051816 /nfs/dbraw/zinc/05/18/16/354051816.db2.gz OMBXGHJBTDLHGF-GHMZBOCLSA-N 1 0 253.277 0.670 50 0 CCAARO Cn1cnc(C(=O)N2CCC[C@@](CO)(C[NH+](C)C)C2)c1 ZINC000299793122 354053624 /nfs/dbraw/zinc/05/36/24/354053624.db2.gz KBVRLGIDTXMOAZ-CQSZACIVSA-N 1 0 280.372 0.196 50 0 CCAARO COCC[N@@H+]1CCC[C@H](CNC(=O)c2cnc[nH]2)C1 ZINC000299798974 354054754 /nfs/dbraw/zinc/05/47/54/354054754.db2.gz PSABQBXFRVNRAX-LLVKDONJSA-N 1 0 266.345 0.498 50 0 CCAARO COC(=O)CC[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000004865640 291036035 /nfs/dbraw/zinc/03/60/35/291036035.db2.gz SGWFLCCAGYPGKY-NEPJUHHUSA-N 1 0 276.336 0.831 50 0 CCAARO COC(=O)CC[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000000519685 291036234 /nfs/dbraw/zinc/03/62/34/291036234.db2.gz SGWFLCCAGYPGKY-NWDGAFQWSA-N 1 0 276.336 0.831 50 0 biogenic CCAARO O=C(c1cc(C2CC[NH2+]CC2)n[nH]1)N1CCOCC1 ZINC000390829380 357744674 /nfs/dbraw/zinc/74/46/74/357744674.db2.gz YFFCFHAJWFGEPB-UHFFFAOYSA-N 1 0 264.329 0.349 50 0 CCAARO Cc1ccc(O)cc1C(=O)NCC1(O)CC[NH+](C)CC1 ZINC000397579805 357771909 /nfs/dbraw/zinc/77/19/09/357771909.db2.gz CPDIJEOWWMDAGT-UHFFFAOYSA-N 1 0 278.352 0.887 50 0 CCAARO Cc1cc(C(=O)N2C[C@@H](CO)C3(C2)CC[NH2+]CC3)n(C)n1 ZINC000409420728 358111585 /nfs/dbraw/zinc/11/15/85/358111585.db2.gz UMKSRSCITHFHTC-LBPRGKRZSA-N 1 0 292.383 0.163 50 0 CCAARO Cc1cc(C)n(CC(=O)NC(C)(C)C[NH+](C)C)c(=O)n1 ZINC000457206161 236444142 /nfs/dbraw/zinc/44/41/42/236444142.db2.gz AXCMYRNPSMJCOI-UHFFFAOYSA-N 1 0 280.372 0.317 50 0 CCAARO COCC[N@@H+]1CC[C@@H](Cn2cnc3cnccc3c2=O)C1 ZINC000584890507 359230800 /nfs/dbraw/zinc/23/08/00/359230800.db2.gz VSKMQTNBNQBOKM-GFCCVEGCSA-N 1 0 288.351 0.760 50 0 CCAARO COCCn1cnnc1[C@H](C)NC(=O)C[NH+]1CCCC1 ZINC000584895588 359235241 /nfs/dbraw/zinc/23/52/41/359235241.db2.gz KOIILYSGAKIOBD-NSHDSACASA-N 1 0 281.360 0.198 50 0 CCAARO C[N@@H+]1CC[C@H](C(=O)N2CCN(C3CCCCC3)C(=O)C2)C1 ZINC000584898129 359238212 /nfs/dbraw/zinc/23/82/12/359238212.db2.gz PYVFWCVMCWDYMV-ZDUSSCGKSA-N 1 0 293.411 0.942 50 0 CCAARO C[N@@H+]1CCOC[C@H](Cn2cnc3cccnc3c2=O)C1 ZINC000584899479 359239728 /nfs/dbraw/zinc/23/97/28/359239728.db2.gz YYNXIOITYZEMKE-NSHDSACASA-N 1 0 274.324 0.370 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CCC(=O)N1CCCNC(=O)C1 ZINC000584902789 359242625 /nfs/dbraw/zinc/24/26/25/359242625.db2.gz SZUFDHKXTDKPAJ-LBPRGKRZSA-N 1 0 267.373 0.599 50 0 CCAARO CN(CC(=O)N1CCC2(CCCO2)CC1)C1CC[NH2+]CC1 ZINC000584903024 359244450 /nfs/dbraw/zinc/24/44/50/359244450.db2.gz DYXJNARJIWGTDR-UHFFFAOYSA-N 1 0 295.427 0.842 50 0 CCAARO COC(=O)N[C@@H](C)C(=O)N1CCC([NH+]2CCOCC2)CC1 ZINC000584885075 359223458 /nfs/dbraw/zinc/22/34/58/359223458.db2.gz OAEKYATYHJIUQK-NSHDSACASA-N 1 0 299.371 0.054 50 0 CCAARO O=C(NC[C@@H](O)c1ccccc1F)[C@@]1(F)CC[NH2+]C1 ZINC000299739258 200852475 /nfs/dbraw/zinc/85/24/75/200852475.db2.gz MLWQHTQGDQLVQJ-DGCLKSJQSA-N 1 0 270.279 0.677 50 0 CCAARO CCCC[C@@H]([NH3+])C(=O)NCc1c[nH]c(=O)[nH]c1=O ZINC000299768225 200865197 /nfs/dbraw/zinc/86/51/97/200865197.db2.gz IWAHDDPMNPIKNA-MRVPVSSYSA-N 1 0 254.290 0.022 50 0 CCAARO CSc1nsc(NC(=O)NCC[NH+](C)C)n1 ZINC000180700469 189270949 /nfs/dbraw/zinc/27/09/49/189270949.db2.gz MRIVCCDYHFAOQJ-UHFFFAOYSA-N 1 0 261.376 0.943 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)Cn2ccc(=O)c3ccccc32)C1 ZINC000195119671 189672435 /nfs/dbraw/zinc/67/24/35/189672435.db2.gz KIQVSTPOPCKQRX-LBPRGKRZSA-N 1 0 285.347 0.951 50 0 CCAARO CC(=O)N[C@H]1CCN(c2cc(C3CC([NH3+])C3)ncn2)C1 ZINC000219648480 189720948 /nfs/dbraw/zinc/72/09/48/189720948.db2.gz AIANBJABEZIYJH-MCIGGMRASA-N 1 0 275.356 0.396 50 0 CCAARO C[C@@H]([NH2+]CCCS(C)(=O)=O)[C@H](C)n1cccn1 ZINC000070008453 296124451 /nfs/dbraw/zinc/12/44/51/296124451.db2.gz QXIPBQJOAPMWAQ-MNOVXSKESA-N 1 0 259.375 0.857 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2CCCN(C(N)=O)C2)C[C@@H]1[NH+](C)C ZINC000229916848 189802717 /nfs/dbraw/zinc/80/27/17/189802717.db2.gz FOBIFMRCNBBONG-WOPDTQHZSA-N 1 0 282.388 0.186 50 0 CCAARO Cc1ccccc1[C@H]1CN(C(=O)[C@H]2C[NH2+]CCO2)CCO1 ZINC000237686360 189887217 /nfs/dbraw/zinc/88/72/17/189887217.db2.gz VHWDJHYNMHDKPV-HUUCEWRRSA-N 1 0 290.363 0.883 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)c2cn(Cc3cccc(F)c3)nn2)C1 ZINC000237930039 189894159 /nfs/dbraw/zinc/89/41/59/189894159.db2.gz RTQAQHAHEYXQBC-GFCCVEGCSA-N 1 0 289.314 0.639 50 0 CCAARO CN(C)c1cc(NC(=O)N[C@@H]2CCC[NH2+]C2)ncn1 ZINC000333318987 205216223 /nfs/dbraw/zinc/21/62/23/205216223.db2.gz MSILAFPRPNISAD-SECBINFHSA-N 1 0 264.333 0.416 50 0 CCAARO O=C(NCC[NH+]1CCCCC1)c1ccc(=O)oc1 ZINC000000527156 169662282 /nfs/dbraw/zinc/66/22/82/169662282.db2.gz AUCCSLDJMHOAAZ-UHFFFAOYSA-N 1 0 250.298 0.856 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1ccncc1 ZINC000222672515 256892039 /nfs/dbraw/zinc/89/20/39/256892039.db2.gz IZOJGHIEIZUALD-YVECIDJPSA-N 1 0 261.325 0.529 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CCO[C@H](C[NH3+])C2)c(C)c1 ZINC000011887525 388775913 /nfs/dbraw/zinc/77/59/13/388775913.db2.gz BXZCZOSVFZHWLK-GFCCVEGCSA-N 1 0 284.381 0.652 50 0 CCAARO COC(=O)C1(NC(=O)OC(C)(C)C)CC[NH2+]CC1 ZINC000012648793 388787525 /nfs/dbraw/zinc/78/75/25/388787525.db2.gz XWBFIPVPQLAHMA-UHFFFAOYSA-N 1 0 258.318 0.806 50 0 CCAARO CN1CCc2c(sc3ncn([C@@H]4CC[NH2+]C4)c(=O)c32)C1 ZINC000043102985 388868981 /nfs/dbraw/zinc/86/89/81/388868981.db2.gz BVECBMXBYXTHQF-SECBINFHSA-N 1 0 290.392 0.980 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)c1cnn(C)c1 ZINC000048251867 388887618 /nfs/dbraw/zinc/88/76/18/388887618.db2.gz DBMBVQNDICHTPT-JTQLQIEISA-N 1 0 272.374 0.183 50 0 CCAARO C[C@H](C(=O)NCC[N@@H+]1CCC[C@@H](C)C1)n1cncn1 ZINC000046880522 388878181 /nfs/dbraw/zinc/87/81/81/388878181.db2.gz XPHIHSRGOBNVIZ-VXGBXAGGSA-N 1 0 265.361 0.687 50 0 CCAARO [NH3+]C1CCN(c2nc(=O)c3sccc3[nH]2)CC1 ZINC000057346516 388932965 /nfs/dbraw/zinc/93/29/65/388932965.db2.gz OGEOTOQXRSSVNL-UHFFFAOYSA-N 1 0 250.327 0.912 50 0 CCAARO CC(C)NC(=O)CCN1CC[N@H+](C[C@@H](C)O)[C@H](C)C1 ZINC000071864495 388959090 /nfs/dbraw/zinc/95/90/90/388959090.db2.gz NMCOIWJBXNMENL-CHWSQXEVSA-N 1 0 271.405 0.288 50 0 CCAARO Cn1nc2c(cc1=O)C[N@@H+](C[C@@H]1CCCCO1)CC2 ZINC000072302342 388961799 /nfs/dbraw/zinc/96/17/99/388961799.db2.gz NXXORVVQYCPLRT-LBPRGKRZSA-N 1 0 263.341 0.708 50 0 CCAARO O=C(CCc1cc2n(n1)CC[NH2+]C2)NCCc1ccncc1 ZINC000072463483 388964435 /nfs/dbraw/zinc/96/44/35/388964435.db2.gz LHMZOCWECOLDFU-UHFFFAOYSA-N 1 0 299.378 0.673 50 0 CCAARO CCCc1cc(N2C[C@H]([NH3+])[C@@H](CCO)C2)n2nccc2n1 ZINC000072477870 388966004 /nfs/dbraw/zinc/96/60/04/388966004.db2.gz XLUJDHDYUZGFSG-AAEUAGOBSA-N 1 0 289.383 0.828 50 0 CCAARO C[N@@H+]1CCC[C@@H](NC(=O)c2cc3c([nH]c2=O)CCC3)C1 ZINC000089375322 389015883 /nfs/dbraw/zinc/01/58/83/389015883.db2.gz ZUTJESUULILVEZ-LLVKDONJSA-N 1 0 275.352 0.688 50 0 CCAARO CC(C)(C)OC(=O)N1CCN([C@H]2CCC[NH2+]C2)C(=O)C1 ZINC000095883638 389042948 /nfs/dbraw/zinc/04/29/48/389042948.db2.gz SCLHAIIXTBSBOP-NSHDSACASA-N 1 0 283.372 0.818 50 0 CCAARO CCN(C)C(=O)CC[NH+]1CCC(Cn2ccnn2)CC1 ZINC000095973443 389043579 /nfs/dbraw/zinc/04/35/79/389043579.db2.gz VOYJHEOMXOARQB-UHFFFAOYSA-N 1 0 279.388 0.859 50 0 CCAARO Cn1cncc1C[NH2+]CCCC[N@@H+]1CCC[C@H]1CO ZINC000111386219 389106826 /nfs/dbraw/zinc/10/68/26/389106826.db2.gz HEZGVOWPHJKNCI-ZDUSSCGKSA-N 1 0 266.389 0.747 50 0 CCAARO C[C@@H]1CNC(=O)CC[N@@H+]1Cc1ccc(N(C)C)nc1 ZINC000216254443 389133323 /nfs/dbraw/zinc/13/33/23/389133323.db2.gz NMIQIXXUIOXMRA-LLVKDONJSA-N 1 0 262.357 0.858 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CCCCN1C(=O)c1ccc(C(N)=O)nc1 ZINC000237373188 389187840 /nfs/dbraw/zinc/18/78/40/389187840.db2.gz HUPVYUANLVICGH-SKDRFNHKSA-N 1 0 276.340 0.522 50 0 CCAARO C[N@@H+]1CCC[C@H]1CN1CCN(c2cnccn2)CC1 ZINC000244659510 389203501 /nfs/dbraw/zinc/20/35/01/389203501.db2.gz HDXZSAMBYROYRG-ZDUSSCGKSA-N 1 0 261.373 0.693 50 0 CCAARO CCCS(=O)(=O)CC(=O)N1CCC[C@H](C)[C@H]1C[NH3+] ZINC000236782694 389173472 /nfs/dbraw/zinc/17/34/72/389173472.db2.gz HACYJDGDTLOBET-WDEREUQCSA-N 1 0 276.402 0.397 50 0 CCAARO COc1ccc(Cl)cc1CNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000276659412 389524780 /nfs/dbraw/zinc/52/47/80/389524780.db2.gz PLLGPBDEPNIAKL-GHMZBOCLSA-N 1 0 284.743 0.688 50 0 CCAARO CN(C)C(=O)N1CCN(C(=O)[C@@H]2CCCC[C@]2(C)[NH3+])CC1 ZINC000335937626 389616761 /nfs/dbraw/zinc/61/67/61/389616761.db2.gz SLBKAROGXYLIBN-WFASDCNBSA-N 1 0 296.415 0.720 50 0 CCAARO CC[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)C[NH2+]CCOC ZINC000178865882 389625600 /nfs/dbraw/zinc/62/56/00/389625600.db2.gz JREKIFJNPCKSFB-OLZOCXBDSA-N 1 0 269.389 0.308 50 0 CCAARO CC(C)C[C@H](C[NH3+])NS(=O)(=O)C[C@@H]1CCCCO1 ZINC000178959748 389630837 /nfs/dbraw/zinc/63/08/37/389630837.db2.gz LVJXNNUDKIGGIK-NEPJUHHUSA-N 1 0 278.418 0.848 50 0 CCAARO O=C(NCCc1ccccc1)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000426419953 389666187 /nfs/dbraw/zinc/66/61/87/389666187.db2.gz CEXHBGIOICHFHT-CHWSQXEVSA-N 1 0 263.341 0.251 50 0 CCAARO O=C(NCc1cccs1)NC[C@]1(O)CCC[NH2+]C1 ZINC000426512283 389671116 /nfs/dbraw/zinc/67/11/16/389671116.db2.gz ORLCCHUMLWFQRJ-LBPRGKRZSA-N 1 0 269.370 0.662 50 0 CCAARO CC(C)[C@@H](O)C[N@H+](C)Cc1cnc(N(C)C)nc1 ZINC000432875299 389892132 /nfs/dbraw/zinc/89/21/32/389892132.db2.gz XAXQOGIZCPDFRE-LBPRGKRZSA-N 1 0 252.362 0.991 50 0 CCAARO CC(=O)N1CC[C@]([NH3+])(C(=O)Nc2cncc(C)c2)C1 ZINC000649331867 390589158 /nfs/dbraw/zinc/58/91/58/390589158.db2.gz BSHGNWKXXCZFNL-CYBMUJFWSA-N 1 0 262.313 0.278 50 0 CCAARO CC(C)(C)n1cc(C[N@@H+]2CCC[C@@](O)(CC(N)=O)C2)cn1 ZINC000643745395 390525841 /nfs/dbraw/zinc/52/58/41/390525841.db2.gz DPSWPDJHJNVMCX-OAHLLOKOSA-N 1 0 294.399 0.840 50 0 CCAARO CC(C)CN1C[C@H](C(=O)NCC2CC[NH+](C)CC2)CC1=O ZINC000523377794 390635451 /nfs/dbraw/zinc/63/54/51/390635451.db2.gz ZTSCQAISQUIAOJ-CQSZACIVSA-N 1 0 295.427 0.949 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+][C@@H](C)C(=O)NC[C@H]1CCCO1 ZINC000252504712 131135511 /nfs/dbraw/zinc/13/55/11/131135511.db2.gz DGOIHVVPGDBIPA-FRRDWIJNSA-N 1 0 280.372 0.545 50 0 CCAARO O=C(Nc1ccccn1)C1(n2cccn2)CC[NH2+]CC1 ZINC000261896804 131176088 /nfs/dbraw/zinc/17/60/88/131176088.db2.gz HGHKUFBBTQUZCN-UHFFFAOYSA-N 1 0 271.324 0.996 50 0 CCAARO C[C@H]([NH2+]CCCN1CCCC1=O)C(=O)NCc1ccco1 ZINC000007985187 170311824 /nfs/dbraw/zinc/31/18/24/170311824.db2.gz HRLKQPUZBRQNSC-LBPRGKRZSA-N 1 0 293.367 0.886 50 0 CCAARO C[C@@H](C(=O)N1C[C@@H](C)O[C@@H](C)C1)[NH+]1CCC(CO)CC1 ZINC000106075269 411698018 /nfs/dbraw/zinc/69/80/18/411698018.db2.gz RHTCJOKJALXMGX-XQQFMLRXSA-N 1 0 284.400 0.715 50 0 CCAARO C[C@@H](NC(=O)c1cccc(C[NH+](C)C)c1)c1nc(N)n[nH]1 ZINC000426514896 411818117 /nfs/dbraw/zinc/81/81/17/411818117.db2.gz RGWLKPPLAVGFPI-SECBINFHSA-N 1 0 288.355 0.940 50 0 CCAARO CCN(CC[NH+](C)C)c1cc([C@H]2CCOC2)nc(N)n1 ZINC000426438697 411818340 /nfs/dbraw/zinc/81/83/40/411818340.db2.gz MRMVUQRRLUUDFH-NSHDSACASA-N 1 0 279.388 0.951 50 0 CCAARO COc1cc(OC)nc(N[C@H]2COC[C@@H]2[NH+]2CCCC2)n1 ZINC000534584751 411829470 /nfs/dbraw/zinc/82/94/70/411829470.db2.gz KTJKRTVKDZWMCH-QWRGUYRKSA-N 1 0 294.355 0.769 50 0 CCAARO O[C@@H]1CC[NH2+]C[C@@H]1Nc1nnc(-c2ccccc2)s1 ZINC000584897549 411834575 /nfs/dbraw/zinc/83/45/75/411834575.db2.gz GTEFRKLBNIUHNO-WDEREUQCSA-N 1 0 276.365 1.340 50 0 CCAARO [NH3+][C@@H]1CCO[C@H]([C@@H]2CCCCN2C(=O)N2CCOCC2)C1 ZINC000652383462 412043999 /nfs/dbraw/zinc/04/39/99/412043999.db2.gz VJWUNPAJMHJHNF-RDBSUJKOSA-N 1 0 297.399 0.799 50 0 CCAARO CCCOc1ccc(N2C(=O)C[C@@H]([NH2+]CCO)C2=O)cc1 ZINC000020189463 171056130 /nfs/dbraw/zinc/05/61/30/171056130.db2.gz YAJBHADAJJWQAW-CYBMUJFWSA-N 1 0 292.335 0.689 50 0 CCAARO O=C(CCN1CC[NH+](CCO)CC1)Nc1ccc(F)cc1 ZINC000020290301 171134313 /nfs/dbraw/zinc/13/43/13/171134313.db2.gz WHTIVQBWGFLBKP-UHFFFAOYSA-N 1 0 295.358 0.764 50 0 CCAARO O=C([C@@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CC[NH2+]CC1 ZINC000020746056 171271859 /nfs/dbraw/zinc/27/18/59/171271859.db2.gz RDDZPOGQAYQCHB-LLVKDONJSA-N 1 0 291.326 0.610 50 0 CCAARO CSc1ncc(CN2CC[N@H+](C)[C@@H](CCO)C2)cn1 ZINC000020867887 171276765 /nfs/dbraw/zinc/27/67/65/171276765.db2.gz NGHCAAUQVAOAOP-LBPRGKRZSA-N 1 0 282.413 0.697 50 0 CCAARO C[NH+](C)CCCNC=C1c2ccccc2C(=O)NC1=O ZINC000021759315 171321407 /nfs/dbraw/zinc/32/14/07/171321407.db2.gz WSINAVRHEWFCCC-JLHYYAGUSA-N 1 0 273.336 0.839 50 0 CCAARO CC1CC[NH+](CCCNC(=O)c2ccc(=O)n(C)n2)CC1 ZINC000028070097 171546776 /nfs/dbraw/zinc/54/67/76/171546776.db2.gz BWNMNYOCBFVGKG-UHFFFAOYSA-N 1 0 292.383 0.632 50 0 CCAARO Cc1ccc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1F ZINC000035412881 172184720 /nfs/dbraw/zinc/18/47/20/172184720.db2.gz SCBXCLDKTOBPCG-ZYHUDNBSSA-N 1 0 252.289 0.473 50 0 CCAARO CN(Cc1cccs1)C(=O)[C@@H]([NH3+])CCS(C)(=O)=O ZINC000035717429 172371081 /nfs/dbraw/zinc/37/10/81/172371081.db2.gz CFDNJBWRUQAFLV-JTQLQIEISA-N 1 0 290.410 0.469 50 0 CCAARO CC(C)(C)OC(=O)NC1CN([C@@H]2CCC[NH2+]C2)C1 ZINC000039952016 174177290 /nfs/dbraw/zinc/17/72/90/174177290.db2.gz GMBLUCQZYCOUNU-LLVKDONJSA-N 1 0 255.362 0.947 50 0 CCAARO C[NH2+]CC(=O)N(C)C[C@@H]1COc2ccccc2O1 ZINC000040420129 174257400 /nfs/dbraw/zinc/25/74/00/174257400.db2.gz HFONDWNGKZAAEK-SNVBAGLBSA-N 1 0 250.298 0.504 50 0 CCAARO CNC(=O)C1CC[NH+](CC(=O)N2CCCCCC2)CC1 ZINC000040477561 174282891 /nfs/dbraw/zinc/28/28/91/174282891.db2.gz MJMHRPCIMRIWIK-UHFFFAOYSA-N 1 0 281.400 0.847 50 0 CCAARO O=C(Nc1nc(C2CC2)cs1)[C@H]1C[NH2+]CCO1 ZINC000043801476 175107200 /nfs/dbraw/zinc/10/72/00/175107200.db2.gz FWZSSJUFJWPIOQ-SECBINFHSA-N 1 0 253.327 0.947 50 0 CCAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CC1=CCCCC1 ZINC000067676252 175783298 /nfs/dbraw/zinc/78/32/98/175783298.db2.gz HAXJHHZOWTXDLJ-STQMWFEESA-N 1 0 279.384 0.941 50 0 CCAARO Cn1ccn2ncc(C(=O)N3CC[C@@]4(C3)CCC[NH2+]C4)c12 ZINC000067743116 175788846 /nfs/dbraw/zinc/78/88/46/175788846.db2.gz PEKANCZZYAOOFB-HNNXBMFYSA-N 1 0 287.367 0.889 50 0 CCAARO CS(=O)(=O)[C@@H]1C[NH2+]CCN1Cc1ccccc1 ZINC000068577439 175811635 /nfs/dbraw/zinc/81/16/35/175811635.db2.gz GFVOHUXVSMRWIL-GFCCVEGCSA-N 1 0 254.355 0.463 50 0 CCAARO CN(Cc1ccsc1)C(=O)C[NH2+]C[C@@H]1CN(C)CCO1 ZINC000069617170 175843013 /nfs/dbraw/zinc/84/30/13/175843013.db2.gz TYCIRZMTVHOMOG-CYBMUJFWSA-N 1 0 297.424 0.627 50 0 CCAARO CC(C)(C)[C@@H](O)C[NH+]1CCN(C(=O)C2CCOCC2)CC1 ZINC000071864113 176280935 /nfs/dbraw/zinc/28/09/35/176280935.db2.gz SMVGYXSKPQJLJC-AWEZNQCLSA-N 1 0 298.427 0.964 50 0 CCAARO CC(C)c1nc2n(n1)C[C@H]([NH2+]CCS(C)(=O)=O)CC2 ZINC000071876948 176286678 /nfs/dbraw/zinc/28/66/78/176286678.db2.gz VUDVXXDAGXBFRE-SNVBAGLBSA-N 1 0 286.401 0.351 50 0 CCAARO Cc1nc[nH]c1CSCCNC(=O)C[C@@H]1COCC[NH2+]1 ZINC000072126495 176320586 /nfs/dbraw/zinc/32/05/86/176320586.db2.gz RDUWTCKFPHCDOV-LLVKDONJSA-N 1 0 298.412 0.446 50 0 CCAARO CC1=CC[C@@H]2C[N@H+](Cc3cc(=O)[nH]c(=O)[nH]3)C[C@@H]2C1 ZINC000072151685 176327392 /nfs/dbraw/zinc/32/73/92/176327392.db2.gz ODAUEWWOCMJGLB-MNOVXSKESA-N 1 0 261.325 0.851 50 0 CCAARO CC[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)CCOC ZINC000072300158 176364318 /nfs/dbraw/zinc/36/43/18/176364318.db2.gz NLHXEPKGFHAECD-NWDGAFQWSA-N 1 0 276.402 0.521 50 0 CCAARO CN(C)CC(=O)Nc1cnn(CC2CC[NH2+]CC2)c1 ZINC000072343516 176372214 /nfs/dbraw/zinc/37/22/14/176372214.db2.gz QNOLCAOXOSVKMY-UHFFFAOYSA-N 1 0 265.361 0.383 50 0 CCAARO O[C@]1(CN2CCN(c3ccccc3)CC2)CC[NH2+]C1 ZINC000072344057 176372746 /nfs/dbraw/zinc/37/27/46/176372746.db2.gz GKDMOBMZXULALX-OAHLLOKOSA-N 1 0 261.369 0.533 50 0 CCAARO O=C1NC2(CC[NH2+]CC2)C(=O)N1CCCc1cnoc1 ZINC000077287323 177249581 /nfs/dbraw/zinc/24/95/81/177249581.db2.gz GGRCQDLTOBGZIH-UHFFFAOYSA-N 1 0 278.312 0.281 50 0 CCAARO Cc1cc(CN2C(=O)NC3(CC[NH2+]CC3)C2=O)on1 ZINC000077378577 177260807 /nfs/dbraw/zinc/26/08/07/177260807.db2.gz RQWBFFBTXMJXRO-UHFFFAOYSA-N 1 0 264.285 0.157 50 0 CCAARO O=C(CC[N@H+]1CCOC[C@@H](O)C1)NCc1ccc(F)cc1 ZINC000077406420 177264034 /nfs/dbraw/zinc/26/40/34/177264034.db2.gz GTHJVAYZHCZYMW-AWEZNQCLSA-N 1 0 296.342 0.525 50 0 CCAARO O=C(CCCOCc1ccccc1)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077534773 177278657 /nfs/dbraw/zinc/27/86/57/177278657.db2.gz PGJMGWRMUKHOBW-HUUCEWRRSA-N 1 0 292.379 0.822 50 0 CCAARO O=C([C@H]1[NH2+]CCc2ccccc21)N1CCC(O)CC1 ZINC000044426635 544430796 /nfs/dbraw/zinc/43/07/96/544430796.db2.gz SSQAPKUMEDFDHT-AWEZNQCLSA-N 1 0 260.337 0.857 50 0 CCAARO C[NH+]1CCN(c2nnnc3c2cnn3-c2ccccc2)CC1 ZINC000049029788 544435204 /nfs/dbraw/zinc/43/52/04/544435204.db2.gz XNWDAFSXISIQBE-UHFFFAOYSA-N 1 0 295.350 0.962 50 0 CCAARO CCc1nc(S(=O)(=O)N(C)C[C@@H]2CC[N@H+](C)C2)c[nH]1 ZINC000070422796 544450941 /nfs/dbraw/zinc/45/09/41/544450941.db2.gz LPSSDURFSRTDTM-SNVBAGLBSA-N 1 0 286.401 0.544 50 0 CCAARO C[N@H+](C[C@H](O)CN1CCOCC1)[C@H]1C=CCCC1 ZINC000083245134 544487352 /nfs/dbraw/zinc/48/73/52/544487352.db2.gz IIOAIGRWBMVIIN-KBPBESRZSA-N 1 0 254.374 0.720 50 0 CCAARO C[N@@H+]1CCC[C@H]1CNC(=O)c1cc2c([nH]c1=O)CCC2 ZINC000083877946 544489414 /nfs/dbraw/zinc/48/94/14/544489414.db2.gz HUGLPHNABASXGQ-NSHDSACASA-N 1 0 275.352 0.688 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)Cn1nnc2ccccc21 ZINC000179118399 261414135 /nfs/dbraw/zinc/41/41/35/261414135.db2.gz QHADGANOOKUKGX-JTQLQIEISA-N 1 0 259.313 0.252 50 0 CCAARO CN(C)c1nc(N)cc(N2C[C@H]([NH3+])[C@@H](C3CC3)C2)n1 ZINC000092045471 273823639 /nfs/dbraw/zinc/82/36/39/273823639.db2.gz YZSVAQLGCHGSHH-ZJUUUORDSA-N 1 0 262.361 0.298 50 0 CCAARO CC1=CCC[C@H](C)[C@@H]1C[N@@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000191081008 276179620 /nfs/dbraw/zinc/17/96/20/276179620.db2.gz FYXURWJCLNMXEB-BFHYXJOUSA-N 1 0 291.395 0.621 50 0 CCAARO CNC(=O)NC(=O)[C@H](C)N1CC[NH+](C2CCCC2)CC1 ZINC000045753784 277004634 /nfs/dbraw/zinc/00/46/34/277004634.db2.gz XLWKDFCNKNAXCB-NSHDSACASA-N 1 0 282.388 0.391 50 0 CCAARO C[N@@H+]1Cc2ccccc2C[C@H]1CNC(=O)[C@@H]1CCC(=O)N1 ZINC000020535672 277209081 /nfs/dbraw/zinc/20/90/81/277209081.db2.gz YOCHKDQNRYUUQA-KBPBESRZSA-N 1 0 287.363 0.438 50 0 CCAARO COCCN1C[C@@H](C[N@H+](C)Cc2cc[nH]n2)CC1=O ZINC000299774378 277227671 /nfs/dbraw/zinc/22/76/71/277227671.db2.gz CJYKKUJGBQDFMV-LLVKDONJSA-N 1 0 266.345 0.336 50 0 CCAARO COc1ncnc2c1CN(c1cc(C)[nH+]c(N)n1)CC2 ZINC000065479660 278099459 /nfs/dbraw/zinc/09/94/59/278099459.db2.gz QCKCCMBSSIZUCU-UHFFFAOYSA-N 1 0 272.312 0.729 50 0 CCAARO C[C@@]1(O)CCN(C(=O)C[NH3+])C[C@@H]1Cc1ccccc1 ZINC000072144545 278128975 /nfs/dbraw/zinc/12/89/75/278128975.db2.gz WQXBRPYPUUQEAM-DZGCQCFKSA-N 1 0 262.353 0.787 50 0 CCAARO C[C@H](Cn1cncn1)NC(=O)NCC[N@H+](C)C1CCCC1 ZINC000072274062 278222465 /nfs/dbraw/zinc/22/24/65/278222465.db2.gz ZCWDBTCPUQKITR-GFCCVEGCSA-N 1 0 294.403 0.840 50 0 CCAARO [NH3+]C[C@H](NC(=O)[C@H]1COCCN1)c1ccc2ccccc2c1 ZINC000192547577 279646706 /nfs/dbraw/zinc/64/67/06/279646706.db2.gz RKPWXRCQRYFVNL-JKSUJKDBSA-N 1 0 299.374 0.944 50 0 CCAARO O=C(CCC(F)(F)F)N1CCO[C@@]2(C1)C[NH2+]CCOC2 ZINC000072156104 279748457 /nfs/dbraw/zinc/74/84/57/279748457.db2.gz LRLKNYCODZPZTM-LLVKDONJSA-N 1 0 296.289 0.546 50 0 CCAARO C[C@@]1(C(=O)N[C@H]2CCCS(=O)(=O)C2)CCC[NH2+]C1 ZINC000069143801 289146017 /nfs/dbraw/zinc/14/60/17/289146017.db2.gz FMWPRUMJPSBQBZ-CMPLNLGQSA-N 1 0 274.386 0.070 50 0 CCAARO CN(CCN1CCCC1=O)C(=O)[C@H]1CCC[C@H]1[NH3+] ZINC000237135507 289651038 /nfs/dbraw/zinc/65/10/38/289651038.db2.gz UKHJXKIWASVPMP-WDEREUQCSA-N 1 0 253.346 0.195 50 0 CCAARO Cc1ccnc(N2CC34CN(C)CC3(C2)C[NH+](C)C4)n1 ZINC000095385387 292767217 /nfs/dbraw/zinc/76/72/17/292767217.db2.gz AYOGJYIKZAFQAN-UHFFFAOYSA-N 1 0 273.384 0.469 50 0 CCAARO C[C@@H]1CN(C[C@@H]2CCCN2C(=O)[C@@H]2CC[NH2+]C2)C[C@H](C)O1 ZINC000237615705 297016604 /nfs/dbraw/zinc/01/66/04/297016604.db2.gz IYZQLEFAGDWDHQ-BARDWOONSA-N 1 0 295.427 0.696 50 0 CCAARO C[C@H](CC(F)(F)F)[NH2+]CCN(C)S(C)(=O)=O ZINC000067435122 298335315 /nfs/dbraw/zinc/33/53/15/298335315.db2.gz JOZOCMKXWJQBTA-SSDOTTSWSA-N 1 0 262.297 0.808 50 0 CCAARO Cc1ocnc1C(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534577193 328310523 /nfs/dbraw/zinc/31/05/23/328310523.db2.gz LNHAXTSRTRKUSJ-QWRGUYRKSA-N 1 0 265.313 0.576 50 0 CCAARO Cc1csc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@H]2O)c1 ZINC000534584899 328314638 /nfs/dbraw/zinc/31/46/38/328314638.db2.gz DLKXSVABIYHYQF-RKDXNWHRSA-N 1 0 276.383 0.058 50 0 CCAARO [NH3+]CC[C@@H]1CN(C(=O)Cc2ccsc2)CCO1 ZINC000534586981 328315856 /nfs/dbraw/zinc/31/58/56/328315856.db2.gz SXAKCLYEOUSLTH-LLVKDONJSA-N 1 0 254.355 0.867 50 0 CCAARO CCn1nccc1S(=O)(=O)N1CCC[C@@H](C[NH3+])C1 ZINC000534590700 328317792 /nfs/dbraw/zinc/31/77/92/328317792.db2.gz WKYGMWICLAQAJP-JTQLQIEISA-N 1 0 272.374 0.262 50 0 CCAARO CCn1nccc1S(=O)(=O)N1CCC[C@H](C[NH3+])C1 ZINC000534590701 328317825 /nfs/dbraw/zinc/31/78/25/328317825.db2.gz WKYGMWICLAQAJP-SNVBAGLBSA-N 1 0 272.374 0.262 50 0 CCAARO O=C([C@H]1C=CC[NH2+]1)N1CCC(Cn2ccnc2)CC1 ZINC000534590727 328317991 /nfs/dbraw/zinc/31/79/91/328317991.db2.gz ZWWGNOPTVRXOBU-CYBMUJFWSA-N 1 0 260.341 0.650 50 0 CCAARO C[NH+](C)CCN1CC(=O)Nc2ccc(F)cc2C1=O ZINC000534646004 328332491 /nfs/dbraw/zinc/33/24/91/328332491.db2.gz KQVJXZZXHRFMMQ-UHFFFAOYSA-N 1 0 265.288 0.782 50 0 CCAARO CCCn1ccnc1CNC(=O)Cn1ccccc1=O ZINC000534634838 328333272 /nfs/dbraw/zinc/33/32/72/328333272.db2.gz IYTMJTUXYFFQCF-UHFFFAOYSA-N 1 0 274.324 0.771 50 0 CCAARO CCn1nccc1S(=O)(=O)N(C)C[C@H]1CCC[NH2+]C1 ZINC000534640395 328335972 /nfs/dbraw/zinc/33/59/72/328335972.db2.gz YPHCCVZJQQZXEV-NSHDSACASA-N 1 0 286.401 0.523 50 0 CCAARO CN(CC(=O)NCCc1ccco1)C1CC[NH2+]CC1 ZINC000534653080 328338185 /nfs/dbraw/zinc/33/81/85/328338185.db2.gz DPRNFZTXJAHZAB-UHFFFAOYSA-N 1 0 265.357 0.622 50 0 CCAARO NC(=O)Nc1ccc(S(=O)(=O)NC[C@H]2CCC[NH2+]2)cc1 ZINC000534669319 328346709 /nfs/dbraw/zinc/34/67/09/328346709.db2.gz FLGAOFGSFLFDMU-SNVBAGLBSA-N 1 0 298.368 0.208 50 0 CCAARO O=C(c1cncc(=O)[nH]1)N1CCCC2(CC[NH2+]CC2)CC1 ZINC000534669307 328346801 /nfs/dbraw/zinc/34/68/01/328346801.db2.gz RNSRNXHKOXSKGZ-UHFFFAOYSA-N 1 0 290.367 0.766 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)c2oc(C)nc2C)[C@@H](OC)C1 ZINC000534673748 328348704 /nfs/dbraw/zinc/34/87/04/328348704.db2.gz LLBASUACSDVENX-QWRGUYRKSA-N 1 0 267.329 0.740 50 0 CCAARO CC(C)N1CCC[C@@H]([N@H+](C)C2(CO)CCOCC2)C1=O ZINC000192812500 335306730 /nfs/dbraw/zinc/30/67/30/335306730.db2.gz HUSQCGHBLNSRSC-CYBMUJFWSA-N 1 0 284.400 0.859 50 0 CCAARO C[C@H](CC[NH+]1CCN(C)CC1)NC(=O)c1ccc[nH]1 ZINC000184076399 524174255 /nfs/dbraw/zinc/17/42/55/524174255.db2.gz JXJXJFGXUODVKZ-GFCCVEGCSA-N 1 0 264.373 0.771 50 0 CCAARO Cn1ncc2c1nc(N[C@@H]1C[C@@H]([NH+](C)C)C1(C)C)[nH]c2=O ZINC000585092371 545102690 /nfs/dbraw/zinc/10/26/90/545102690.db2.gz SUEHOUYZSSTKNL-NXEZZACHSA-N 1 0 290.371 0.631 50 0 CCAARO C[C@H](Oc1cccnc1)C(=O)NCC1=CC[NH2+]CC1 ZINC000186285108 525968358 /nfs/dbraw/zinc/96/83/58/525968358.db2.gz SZENYNMNQXJKGJ-NSHDSACASA-N 1 0 261.325 0.885 50 0 CCAARO O=C(c1cn(CC[NH+]2CCCCC2)nn1)N1CCCO1 ZINC000012303655 526864585 /nfs/dbraw/zinc/86/45/85/526864585.db2.gz XLHYPYJMJTWIPT-UHFFFAOYSA-N 1 0 279.344 0.542 50 0 CCAARO NC(=O)c1ccc(C(=O)N2C[C@@H]3CC[C@H]([NH3+])[C@@H]3C2)cc1 ZINC000185003953 527039905 /nfs/dbraw/zinc/03/99/05/527039905.db2.gz FXZWGZSKGOIPCZ-XQQFMLRXSA-N 1 0 273.336 0.595 50 0 CCAARO CNC(=O)C[C@H]1CC[N@H+](CCCn2cccn2)C1 ZINC000670444010 545235374 /nfs/dbraw/zinc/23/53/74/545235374.db2.gz ULBVTWNISPOOET-GFCCVEGCSA-N 1 0 250.346 0.731 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)Cc2ccncc2)C1 ZINC000670457705 545236327 /nfs/dbraw/zinc/23/63/27/545236327.db2.gz MOKUTFQDFPUTOW-AWEZNQCLSA-N 1 0 277.368 0.709 50 0 CCAARO [NH3+]CCC[C@@H]1NC(=O)[C@H](C2CCCCC2)NC1=O ZINC000670460944 545236719 /nfs/dbraw/zinc/23/67/19/545236719.db2.gz YSMSAAWFRLQPTD-QWRGUYRKSA-N 1 0 253.346 0.289 50 0 CCAARO COc1nc(N2CCC([N@H+](C)CCO)CC2)ncc1F ZINC000670461654 545236804 /nfs/dbraw/zinc/23/68/04/545236804.db2.gz BHYGSLIDUJSVLD-UHFFFAOYSA-N 1 0 284.335 0.517 50 0 CCAARO CC(C)[C@@H](CNC(=O)C1(CO)CC1)[NH+]1CCCC1 ZINC000670473781 545237582 /nfs/dbraw/zinc/23/75/82/545237582.db2.gz XWEGKTFWGDNQLN-GFCCVEGCSA-N 1 0 254.374 0.996 50 0 CCAARO Cc1cc(=O)n(CC[NH+](C)CC2(C)COC2)c(=O)[nH]1 ZINC000253536379 566831512 /nfs/dbraw/zinc/83/15/12/566831512.db2.gz DKSURPRJVUBORK-UHFFFAOYSA-N 1 0 267.329 0.226 50 0 CCAARO CSC[C@H](C)C(=O)N1CC(N2CC[C@H](O)C2)C1 ZINC000888094411 617253316 /nfs/dbraw/zinc/25/33/16/617253316.db2.gz XUKVRKZLLMIVER-ONGXEEELSA-N 1 0 258.387 0.263 50 0 CCAARO CN(C)C(=O)[C@H]1CN(C(=O)C[NH+]2CCCCCC2)CCO1 ZINC000952982993 615833799 /nfs/dbraw/zinc/83/37/99/615833799.db2.gz IALRIAFSERPOAD-CYBMUJFWSA-N 1 0 297.399 0.178 50 0 CCAARO Cn1cnc(-c2nc([C@@H]3CCC[N@H+](C)C3)cc(=O)[nH]2)c1 ZINC000023367385 623421797 /nfs/dbraw/zinc/42/17/97/623421797.db2.gz YTUIKMPBTOQRFU-SNVBAGLBSA-N 1 0 273.340 0.980 50 0 CCAARO OCCOCCN1CC[NH+](C[C@H]2CC=CCC2)CC1 ZINC000022027680 624660478 /nfs/dbraw/zinc/66/04/78/624660478.db2.gz KOOUCMCAUHLOOH-HNNXBMFYSA-N 1 0 268.401 0.969 50 0 CCAARO Cn1ccnc1[C@H](O)C1CC[NH+](CCn2cncn2)CC1 ZINC000244874792 630844204 /nfs/dbraw/zinc/84/42/04/630844204.db2.gz XHKFTQVAOAYZRN-CYBMUJFWSA-N 1 0 290.371 0.457 50 0 CCAARO O=C(C[C@@]1(O)CCC[NH2+]C1)NCC[C@@H]1CCCCO1 ZINC000888096644 631290435 /nfs/dbraw/zinc/29/04/35/631290435.db2.gz NQEROOPZAWTGEB-JSGCOSHPSA-N 1 0 270.373 0.566 50 0 CCAARO COCC(=O)N1CCC2(C[N@@H+](C)C[C@H]2COC)CC1 ZINC000169789823 637059097 /nfs/dbraw/zinc/05/90/97/637059097.db2.gz PXVKFRNFISFJBS-LBPRGKRZSA-N 1 0 270.373 0.450 50 0 CCAARO O=C(NCCO)[C@H]1C[NH2+]C[C@@H](COc2cccc(F)c2)C1 ZINC000014745341 650424011 /nfs/dbraw/zinc/42/40/11/650424011.db2.gz PNMAIUITUCRCCJ-NWDGAFQWSA-N 1 0 296.342 0.539 50 0 CCAARO CSCCCN1CC[C@@H]([NH+]2CCC(O)CC2)[C@H](O)C1 ZINC000015066776 650441144 /nfs/dbraw/zinc/44/11/44/650441144.db2.gz BFUURRKIUHVBQO-ZIAGYGMSSA-N 1 0 288.457 0.631 50 0 CCAARO CC(C)=CC[N@H+]1CC[C@@H](N2CCN(C)CC2)[C@H](O)C1 ZINC000020451781 651049509 /nfs/dbraw/zinc/04/95/09/651049509.db2.gz SUEXTTGYLCKSHH-HUUCEWRRSA-N 1 0 267.417 0.635 50 0 CCAARO C[C@@H]([NH2+]CC(C)(C)N1CCOCC1)c1nncn1C ZINC000952966579 649613267 /nfs/dbraw/zinc/61/32/67/649613267.db2.gz KLJYAIQGMBDAQS-LLVKDONJSA-N 1 0 267.377 0.577 50 0 CCAARO O=C(NCC1CC[NH+](C[C@H](O)CO)CC1)c1ccco1 ZINC000952984245 649615012 /nfs/dbraw/zinc/61/50/12/649615012.db2.gz JFJAIIVNTSXLHE-LBPRGKRZSA-N 1 0 282.340 0.075 50 0 CCAARO CC[C@H](Sc1nnc(C[NH2+]C)n1C)C(=O)OC ZINC000426434835 812801947 /nfs/dbraw/zinc/80/19/47/812801947.db2.gz KOHYEMPQDHLZNR-ZETCQYMHSA-N 1 0 258.347 0.578 50 0 CCAARO C[C@@H](CS(C)(=O)=O)[N@@H+]1CCCC2(CC[NH2+]CC2)C1 ZINC000426498808 812838943 /nfs/dbraw/zinc/83/89/43/812838943.db2.gz ZRDNPTCRKUHPGD-LBPRGKRZSA-N 1 0 274.430 0.885 50 0 CCAARO C[C@H](NC(=O)C(C)(C)[NH+]1CCCC1)c1nc(N)n[nH]1 ZINC000426525910 812841437 /nfs/dbraw/zinc/84/14/37/812841437.db2.gz KIUIWJHKVWNZGH-QMMMGPOBSA-N 1 0 266.349 0.269 50 0 CCAARO [NH3+]CCN(C1CCOCC1)S(=O)(=O)c1ccccc1 ZINC000675019961 819164489 /nfs/dbraw/zinc/16/44/89/819164489.db2.gz SXYMGARCLGLMFM-UHFFFAOYSA-N 1 0 284.381 0.815 50 0 CCAARO CCC[NH+]1CCC([NH+]2C[C@@H](CO)[C@H](CO)C2)CC1 ZINC000822920256 821498820 /nfs/dbraw/zinc/49/88/20/821498820.db2.gz XMUXSCRWMKHJEQ-STQMWFEESA-N 1 0 256.390 0.393 50 0 CCAARO CC[C@H](C)[C@@H](CO)NC(=O)CN1CC[NH+](CC)CC1 ZINC000823112956 821506512 /nfs/dbraw/zinc/50/65/12/821506512.db2.gz UVGQCCUTOLYBOU-QWHCGFSZSA-N 1 0 271.405 0.147 50 0 CCAARO CCS(=O)(=O)NC[C@H](C)N1CCC[N@@H+](C(C)C)CC1 ZINC000823412861 821518926 /nfs/dbraw/zinc/51/89/26/821518926.db2.gz WUPOFXUAPJZWFY-ZDUSSCGKSA-N 1 0 291.461 0.730 50 0 CCAARO CO[C@H]1COC[C@@H]1NC(=O)CCC[NH+]1CCCC1 ZINC000824506849 821635463 /nfs/dbraw/zinc/63/54/63/821635463.db2.gz UJIXECIVTASYOT-RYUDHWBXSA-N 1 0 256.346 0.392 50 0 CCAARO C[N@@H+]1CCC[C@H]1CCNC(=O)CCS(C)(=O)=O ZINC000827819917 821696671 /nfs/dbraw/zinc/69/66/71/821696671.db2.gz FHLHPHZWHUUJIW-JTQLQIEISA-N 1 0 262.375 0.022 50 0 CCAARO C[C@H]1CCCC[N@@H+]1CC(=O)N(C)Cc1nncn1C ZINC000827887474 821709994 /nfs/dbraw/zinc/70/99/94/821709994.db2.gz IEUQXKVQFIEYOR-NSHDSACASA-N 1 0 265.361 0.648 50 0 CCAARO O=C([C@@H]1CCC[N@H+](CCc2ncc[nH]2)C1)N1CCOCC1 ZINC000827968220 821715769 /nfs/dbraw/zinc/71/57/69/821715769.db2.gz AQOVMOJWSZXJJO-CYBMUJFWSA-N 1 0 292.383 0.523 50 0 CCAARO CSc1nc(N)cc(NCC[N@@H+]2CCC[C@H](CO)C2)n1 ZINC000828711084 821813698 /nfs/dbraw/zinc/81/36/98/821813698.db2.gz CVYFDVKNUXECBI-JTQLQIEISA-N 1 0 297.428 0.897 50 0 CCAARO C[C@@H](CNC(=O)N(CCCO)Cc1cccnc1)[NH+](C)C ZINC000828753643 821830462 /nfs/dbraw/zinc/83/04/62/821830462.db2.gz CAXJUAIZVGGCMA-ZDUSSCGKSA-N 1 0 294.399 0.926 50 0 CCAARO Cc1c(NC(=N)NC(N)=[NH2+])c(=O)n(-c2ccccc2)n1C ZINC000005378095 837453082 /nfs/dbraw/zinc/45/30/82/837453082.db2.gz RPMXXZKAIXPAJI-UHFFFAOYSA-N 1 0 287.327 0.314 50 0 CCAARO CCC[C@H](C)NC(=O)[C@@H]1CCC[N@H+](C[C@H](O)[C@H](C)O)C1 ZINC000585117319 839607644 /nfs/dbraw/zinc/60/76/44/839607644.db2.gz YINZXNCJXOKTGB-FQUUOJAGSA-N 1 0 286.416 0.745 50 0 CCAARO O=C(N[C@@H]1CCOC[C@@H]1[NH+]1CCCC1)O[C@H]1CCOC1 ZINC000952877541 841580983 /nfs/dbraw/zinc/58/09/83/841580983.db2.gz QXMHHQQHZNEMHI-XQQFMLRXSA-N 1 0 284.356 0.755 50 0 CCAARO Cn1cccc1C[NH2+]CC1(CS(C)(=O)=O)CC1 ZINC000096449366 230375304 /nfs/dbraw/zinc/37/53/04/230375304.db2.gz PEUTYENXXLSPOI-UHFFFAOYSA-N 1 0 256.371 0.940 50 0 CCAARO C[C@H](CO)NC(=O)NCC1(C[NH+](C)C)CCCC1 ZINC000096502976 230385368 /nfs/dbraw/zinc/38/53/68/230385368.db2.gz YBXQCBCRLIVIAW-LLVKDONJSA-N 1 0 257.378 0.788 50 0 CCAARO Cn1cc(CNc2cc(C3CC([NH3+])C3)nc(N)n2)cn1 ZINC000220603401 230397534 /nfs/dbraw/zinc/39/75/34/230397534.db2.gz PHBPSUOISXGEEK-UHFFFAOYSA-N 1 0 273.344 0.609 50 0 CCAARO CC[NH+]1CCN(CC(=O)NC2(COC)CCCC2)CC1 ZINC000617191427 365562021 /nfs/dbraw/zinc/56/20/21/365562021.db2.gz FKNACUNJGKUMLZ-UHFFFAOYSA-N 1 0 283.416 0.699 50 0 CCAARO CN(CCc1cccs1)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000093289732 349535756 /nfs/dbraw/zinc/53/57/56/349535756.db2.gz CQPWACNZRZYQJK-MWLCHTKSSA-N 1 0 254.355 0.472 50 0 CCAARO CCc1ncc(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)cn1 ZINC000095357805 349603041 /nfs/dbraw/zinc/60/30/41/349603041.db2.gz ARBMCBQFLNGSEZ-STQMWFEESA-N 1 0 290.367 0.632 50 0 CCAARO C[NH+](C)CCN1C[C@H](C(=O)NCc2nccs2)CC1=O ZINC000095386089 349606296 /nfs/dbraw/zinc/60/62/96/349606296.db2.gz JMBUEPMIGIFOLX-SNVBAGLBSA-N 1 0 296.396 0.169 50 0 CCAARO NC(=O)c1ccnc(N2CC[N@@H+]3CCCC[C@@H]3C2)c1 ZINC000095395447 349606985 /nfs/dbraw/zinc/60/69/85/349606985.db2.gz IYUITZAWZWAPED-GFCCVEGCSA-N 1 0 260.341 0.855 50 0 CCAARO COCCS(=O)(=O)N[C@H](C)C[NH+]1C[C@H](C)C[C@@H](C)C1 ZINC000095414111 349609202 /nfs/dbraw/zinc/60/92/02/349609202.db2.gz YQHZOOOMAKKVJJ-JHJVBQTASA-N 1 0 292.445 0.919 50 0 CCAARO CNC(=O)[C@@H](C)C[N@H+](C)[C@@H](C)C(=O)NCC(F)(F)F ZINC000095430735 349610021 /nfs/dbraw/zinc/61/00/21/349610021.db2.gz BBEAQNFQBMDESV-YUMQZZPRSA-N 1 0 283.294 0.367 50 0 CCAARO CC(=O)N1CCCN(C(=O)[C@@H]([NH3+])C2CCCCC2)CC1 ZINC000095427777 349610038 /nfs/dbraw/zinc/61/00/38/349610038.db2.gz ZGRAVFJZGOGPFW-AWEZNQCLSA-N 1 0 281.400 0.975 50 0 CCAARO CN(Cc1ccon1)C(=O)[C@@H]1CC(=O)N(CC[NH+](C)C)C1 ZINC000095380911 349604963 /nfs/dbraw/zinc/60/49/63/349604963.db2.gz ZEFNSNNEDGKTDG-LLVKDONJSA-N 1 0 294.355 0.043 50 0 CCAARO CC(C)n1cnc(S(=O)(=O)N[C@@H]2CC[NH2+]C2)c1 ZINC000095467154 349613734 /nfs/dbraw/zinc/61/37/34/349613734.db2.gz YWXXTIOCFRMTOM-SECBINFHSA-N 1 0 258.347 0.104 50 0 CCAARO CC(C)[C@@H]1CN(C(=O)CCn2cncn2)C[C@H]1[NH+](C)C ZINC000095501532 349614699 /nfs/dbraw/zinc/61/46/99/349614699.db2.gz IMCAYBXKIOBSEB-QWHCGFSZSA-N 1 0 279.388 0.713 50 0 CCAARO COc1ccnc(N2CCN([C@H]3C[N@H+](C)C[C@@H]3C)CC2)n1 ZINC000097033834 349624363 /nfs/dbraw/zinc/62/43/63/349624363.db2.gz AWFVNQWEHNYLOI-STQMWFEESA-N 1 0 291.399 0.557 50 0 CCAARO COC(=O)C1(C[NH2+]Cc2cnn(C)c2)CCOCC1 ZINC000097108631 349628647 /nfs/dbraw/zinc/62/86/47/349628647.db2.gz LZHBHHVVOHGRPE-UHFFFAOYSA-N 1 0 267.329 0.480 50 0 CCAARO O=C(NC[C@H]1CCC[NH2+]1)c1ccc(Cn2cnnn2)cc1 ZINC000097323989 349638177 /nfs/dbraw/zinc/63/81/77/349638177.db2.gz GGWHNSITXSILAH-CYBMUJFWSA-N 1 0 286.339 0.203 50 0 CCAARO COc1nccnc1CN1CCC([N@H+](C)CCCO)CC1 ZINC000253425379 352534949 /nfs/dbraw/zinc/53/49/49/352534949.db2.gz SXDYPDKZISKHFS-UHFFFAOYSA-N 1 0 294.399 0.764 50 0 CCAARO O=C(CN1C(=O)CCc2ccccc21)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000095525749 136517562 /nfs/dbraw/zinc/51/75/62/136517562.db2.gz LNKLCPDSCYWOJH-OKILXGFUSA-N 1 0 299.374 0.644 50 0 CCAARO Nc1nc(C2CC([NH3+])C2)cc(N2CCc3nc[nH]c3C2)n1 ZINC000219571869 136583572 /nfs/dbraw/zinc/58/35/72/136583572.db2.gz LLUOKBPXBWTYTO-UHFFFAOYSA-N 1 0 285.355 0.549 50 0 CCAARO COCCN1C[C@@H](C(=O)N(C)CC[NH+]2CCCC2)CC1=O ZINC000343495729 137138908 /nfs/dbraw/zinc/13/89/08/137138908.db2.gz STQCYPMOAPMTFA-ZDUSSCGKSA-N 1 0 297.399 0.036 50 0 CCAARO C1CN([PH+](N2CCOCC2)N2CCOCC2)CCO1 ZINC000000394037 347945673 /nfs/dbraw/zinc/94/56/73/347945673.db2.gz CYABZYIVQJYRDT-UHFFFAOYSA-N 1 0 289.316 0.210 50 0 CCAARO C[NH+](C)CCNC(=O)c1coc(=O)c(Br)c1 ZINC000000529103 347950072 /nfs/dbraw/zinc/95/00/72/347950072.db2.gz QWECBWLQUCGEJG-UHFFFAOYSA-N 1 0 289.129 0.694 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1cccc2ncccc21 ZINC000013624775 348027905 /nfs/dbraw/zinc/02/79/05/348027905.db2.gz DYCSJFQJLRLWKO-UHFFFAOYSA-N 1 0 286.335 0.851 50 0 CCAARO O=S1(=O)C[C@H](O)[C@H]([NH2+]CCc2c[nH]c3ccccc23)C1 ZINC000013680711 348029638 /nfs/dbraw/zinc/02/96/38/348029638.db2.gz UFAAYWBOLAACQX-KGLIPLIRSA-N 1 0 294.376 0.458 50 0 CCAARO COc1cccc([C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019785048 348070056 /nfs/dbraw/zinc/07/00/56/348070056.db2.gz QPCXQZXXRRDGKE-CQSZACIVSA-N 1 0 250.342 0.976 50 0 CCAARO Cn1nnc([C@H](O)C[NH2+]Cc2ccc(F)cc2)n1 ZINC000019858325 348072925 /nfs/dbraw/zinc/07/29/25/348072925.db2.gz NOAOFBHUAGFLBT-SNVBAGLBSA-N 1 0 251.265 0.172 50 0 CCAARO CC(=O)c1ccccc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000019368408 348060851 /nfs/dbraw/zinc/06/08/51/348060851.db2.gz JOKCWTAONQDAME-AWEZNQCLSA-N 1 0 292.379 0.876 50 0 CCAARO CC[NH+]1CCN(CC(=O)Nc2cc(C)nn2C)CC1 ZINC000029596913 348113287 /nfs/dbraw/zinc/11/32/87/348113287.db2.gz BBYFMEFPINYXHE-UHFFFAOYSA-N 1 0 265.361 0.305 50 0 CCAARO COCC[NH+]1CCN(c2ncnc3c2cnn3C)CC1 ZINC000024245246 348086731 /nfs/dbraw/zinc/08/67/31/348086731.db2.gz FRSJCFOTVVDGMD-UHFFFAOYSA-N 1 0 276.344 0.132 50 0 CCAARO Cc1noc(C)c1C[NH2+]C[C@@H]1CCS(=O)(=O)C1 ZINC000037982688 348222021 /nfs/dbraw/zinc/22/20/21/348222021.db2.gz BFFJDCDMKQCOMQ-JTQLQIEISA-N 1 0 258.343 0.816 50 0 CCAARO COc1ccc(CN(C)C(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1F ZINC000037758229 348201254 /nfs/dbraw/zinc/20/12/54/348201254.db2.gz CVOVIJHSIZSKFG-JQWIXIFHSA-N 1 0 282.315 0.516 50 0 CCAARO Cc1ccccc1OCCN(C)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037802518 348206318 /nfs/dbraw/zinc/20/63/18/348206318.db2.gz JQWHYTVYLKGOFU-CHWSQXEVSA-N 1 0 278.352 0.555 50 0 CCAARO COc1ccccc1CC(=O)N1CCO[C@@H](C[NH3+])C1 ZINC000041161918 348249301 /nfs/dbraw/zinc/24/93/01/348249301.db2.gz JIAHKHILBPHDEP-LBPRGKRZSA-N 1 0 264.325 0.424 50 0 CCAARO [NH3+][C@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 ZINC000041458755 348255297 /nfs/dbraw/zinc/25/52/97/348255297.db2.gz UQEVIXHDLMXETI-VIFPVBQESA-N 1 0 284.337 0.527 50 0 CCAARO CCn1cc(CN2CC[N@H+](C)[C@H](CCO)C2)cn1 ZINC000039393753 348229714 /nfs/dbraw/zinc/22/97/14/348229714.db2.gz AIBSTRZVEYPNFS-CYBMUJFWSA-N 1 0 252.362 0.401 50 0 CCAARO O=C(C[C@H]1CCC[NH2+]1)N1CCN(c2ncccn2)CC1 ZINC000042165599 348268094 /nfs/dbraw/zinc/26/80/94/348268094.db2.gz YCNWUWKJKPUBTM-GFCCVEGCSA-N 1 0 275.356 0.267 50 0 CCAARO C[C@@H](CNC(=O)C1=NN(C)C(=O)CC1)[NH+]1CCCC1 ZINC000042505852 348282934 /nfs/dbraw/zinc/28/29/34/348282934.db2.gz HSHTZOOQACCYQS-JTQLQIEISA-N 1 0 266.345 0.195 50 0 CCAARO COc1ccc(CN2CC[NH+](CCO)CC2)cc1F ZINC000042975719 348303247 /nfs/dbraw/zinc/30/32/47/348303247.db2.gz NTYUVWYQMPLEMA-UHFFFAOYSA-N 1 0 268.332 0.944 50 0 CCAARO COC(=O)c1cc(Cl)nc(N2CC[NH2+]CC2)c1 ZINC000044676197 348324039 /nfs/dbraw/zinc/32/40/39/348324039.db2.gz XIHRZMPQKUSFEY-UHFFFAOYSA-N 1 0 255.705 0.931 50 0 CCAARO O=S(=O)(NC[C@H]1CCC[NH2+]1)c1cccc(F)c1 ZINC000053254950 348524031 /nfs/dbraw/zinc/52/40/31/348524031.db2.gz VXQMFSGZJJNIJZ-SNVBAGLBSA-N 1 0 258.318 0.856 50 0 CCAARO Cn1cnnc1CNC(=O)[C@@H](C[NH3+])c1ccccc1 ZINC000061612276 348655690 /nfs/dbraw/zinc/65/56/90/348655690.db2.gz FGBYTFKIVTZEFH-NSHDSACASA-N 1 0 259.313 0.174 50 0 CCAARO CCOC(=O)C1=C(C[NH+]2CCCCCC2)NC(=O)NC1 ZINC000057873129 348618138 /nfs/dbraw/zinc/61/81/38/348618138.db2.gz CHAAWJARCNQXBD-UHFFFAOYSA-N 1 0 281.356 0.992 50 0 CCAARO Cc1cc2n(n1)C[C@@H](C[NH2+]C[C@H]1CCS(=O)(=O)C1)CN2 ZINC000058341798 348625750 /nfs/dbraw/zinc/62/57/50/348625750.db2.gz SAIIQTPOFRYFQY-NEPJUHHUSA-N 1 0 298.412 0.258 50 0 CCAARO COc1c(C[NH2+]C[C@@H]2CCS(=O)(=O)C2)c(C)nn1C ZINC000058421660 348627458 /nfs/dbraw/zinc/62/74/58/348627458.db2.gz KVLSYMAIKNOUAU-JTQLQIEISA-N 1 0 287.385 0.261 50 0 CCAARO O=C(C[NH2+]Cc1ccccc1)NCCCN1CCCC1=O ZINC000058444878 348627540 /nfs/dbraw/zinc/62/75/40/348627540.db2.gz GKVUFETVUIVOJC-UHFFFAOYSA-N 1 0 289.379 0.905 50 0 CCAARO COc1c(C[NH2+]C[C@H]2CCS(=O)(=O)C2)c(C)nn1C ZINC000058421661 348627699 /nfs/dbraw/zinc/62/76/99/348627699.db2.gz KVLSYMAIKNOUAU-SNVBAGLBSA-N 1 0 287.385 0.261 50 0 CCAARO COCc1ncc(CN2CC[C@H]3CC[C@@H](C2)[NH2+]3)cn1 ZINC000065410424 348714622 /nfs/dbraw/zinc/71/46/22/348714622.db2.gz IXNIQPRPZLQONM-OLZOCXBDSA-N 1 0 262.357 0.949 50 0 CCAARO CCc1nc(C)c(CN2CCN3CC[N@H+](C)C[C@@H]3C2)[nH]1 ZINC000065419979 348715390 /nfs/dbraw/zinc/71/53/90/348715390.db2.gz AZEUKXCPFUTTTP-CYBMUJFWSA-N 1 0 277.416 0.712 50 0 CCAARO C[C@@H](CNC(=O)N[C@@H](C)c1nncn1C)[NH+]1CCCC1 ZINC000065439651 348716370 /nfs/dbraw/zinc/71/63/70/348716370.db2.gz HYUPDYUIBLDFFA-QWRGUYRKSA-N 1 0 280.376 0.660 50 0 CCAARO C[C@@](O)(CCCO)C[NH2+]C1CSCCSC1 ZINC000067642136 348779773 /nfs/dbraw/zinc/77/97/73/348779773.db2.gz NAYRSVHJRKMYMN-LLVKDONJSA-N 1 0 265.444 0.948 50 0 CCAARO Cn1cnc2cc(C(=O)N[C@@H]3CC[C@@H]([NH3+])C3)cnc21 ZINC000067675813 348781827 /nfs/dbraw/zinc/78/18/27/348781827.db2.gz ZDECJDDGGRCXAY-NXEZZACHSA-N 1 0 259.313 0.578 50 0 CCAARO O=C(CO)NC[C@@H]1CC[N@H+](Cc2cccc(O)c2)C1 ZINC000067756929 348783838 /nfs/dbraw/zinc/78/38/38/348783838.db2.gz SUWLRNXIJNPLJI-LBPRGKRZSA-N 1 0 264.325 0.323 50 0 CCAARO CC(C)c1nc(CN(C)C(=O)[C@@H]2C[C@@H]([NH3+])CN2)cs1 ZINC000067867260 348788035 /nfs/dbraw/zinc/78/80/35/348788035.db2.gz XIXOLJYVVFJQBZ-KOLCDFICSA-N 1 0 282.413 0.914 50 0 CCAARO COCC[N@@H+]1CCC[C@H]1CNC(=O)c1cc(C)no1 ZINC000069516014 348850074 /nfs/dbraw/zinc/85/00/74/348850074.db2.gz CELKASGCWHZQEC-NSHDSACASA-N 1 0 267.329 0.824 50 0 CCAARO Cc1nc(CN2CCC[C@@H]([NH2+]CCn3cccn3)C2)no1 ZINC000069700048 348857300 /nfs/dbraw/zinc/85/73/00/348857300.db2.gz LILPRVGQNVUOGS-CYBMUJFWSA-N 1 0 290.371 0.829 50 0 CCAARO C[C@@H]([NH2+]CCC(=O)N1CCOCC1)[C@@H](C)n1cccn1 ZINC000069920190 348865869 /nfs/dbraw/zinc/86/58/69/348865869.db2.gz WWHPYIIWBHVEBL-CHWSQXEVSA-N 1 0 280.372 0.671 50 0 CCAARO Cc1cnn(CC[NH2+]CC(=O)NCc2ccco2)c1 ZINC000072253061 348917277 /nfs/dbraw/zinc/91/72/77/348917277.db2.gz MGGZAKMCGCPRQA-UHFFFAOYSA-N 1 0 262.313 0.691 50 0 CCAARO CN(C)S(=O)(=O)N1CC[NH+](C2CCCC2)CC1 ZINC000074767367 349003281 /nfs/dbraw/zinc/00/32/81/349003281.db2.gz KTPDBSUHPOBIQY-UHFFFAOYSA-N 1 0 261.391 0.353 50 0 CCAARO CC(C)NC(=O)NC1CCN(CC[NH+](C)C)CC1 ZINC000075572528 349038844 /nfs/dbraw/zinc/03/88/44/349038844.db2.gz WYDJWAPKGQEOKT-UHFFFAOYSA-N 1 0 256.394 0.720 50 0 CCAARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)Cc2ccon2)C1 ZINC000076058392 349066761 /nfs/dbraw/zinc/06/67/61/349066761.db2.gz RHZCUVRRSMBDSU-GXSJLCMTSA-N 1 0 273.358 0.434 50 0 CCAARO CCNC(=O)C[N@@H+]1CC[C@H](Cc2cnn(C)c2)C1 ZINC000078988335 349162674 /nfs/dbraw/zinc/16/26/74/349162674.db2.gz KMUMAPQHTAHXDK-LLVKDONJSA-N 1 0 250.346 0.421 50 0 CCAARO C[NH+]1CCC(O)(CNC(=O)C[C@@H]2C=CCC2)CC1 ZINC000080879910 349232041 /nfs/dbraw/zinc/23/20/41/349232041.db2.gz PYTNQBZDPOOEBD-GFCCVEGCSA-N 1 0 252.358 0.916 50 0 CCAARO O=c1[nH]c(N[C@H]2CCSC2)nc2c1CC[NH2+]C2 ZINC000082162181 349291824 /nfs/dbraw/zinc/29/18/24/349291824.db2.gz KVIJMGQLSQOAEU-ZETCQYMHSA-N 1 0 252.343 0.333 50 0 CCAARO C[C@H](C(=O)NCC[NH+]1CCCCCC1)n1cncn1 ZINC000089478673 349390687 /nfs/dbraw/zinc/39/06/87/349390687.db2.gz ZWMIDHATJSKBKD-GFCCVEGCSA-N 1 0 265.361 0.831 50 0 CCAARO C[N@H+](CCCNS(C)(=O)=O)C[C@H]1CCCCO1 ZINC000089346018 349382290 /nfs/dbraw/zinc/38/22/90/349382290.db2.gz VRMJLUHNUFLMCY-LLVKDONJSA-N 1 0 264.391 0.427 50 0 CCAARO CN1CCO[C@@H](C[NH2+]Cc2ccc(C(N)=O)cc2)C1 ZINC000089385660 349383722 /nfs/dbraw/zinc/38/37/22/349383722.db2.gz UPUITNVJWALEIC-ZDUSSCGKSA-N 1 0 263.341 0.206 50 0 CCAARO COCc1cc(C(=O)NC[C@@H]2CCC[NH2+]C2)no1 ZINC000090254225 349430527 /nfs/dbraw/zinc/43/05/27/349430527.db2.gz AJCOQIGBKFMDTM-SECBINFHSA-N 1 0 253.302 0.550 50 0 CCAARO CC(C)n1nnnc1C[NH2+][C@H]1CCCC[C@@H]1CO ZINC000125123954 350115497 /nfs/dbraw/zinc/11/54/97/350115497.db2.gz ZJEAAVOWARPBNL-MNOVXSKESA-N 1 0 253.350 0.895 50 0 CCAARO C[C@@H]([NH2+][C@@H]1CCN(C)C1=O)C1(N2CCOCC2)CCCC1 ZINC000126033777 350135911 /nfs/dbraw/zinc/13/59/11/350135911.db2.gz YQPZUDBHIXAIGZ-ZIAGYGMSSA-N 1 0 295.427 0.840 50 0 CCAARO [NH3+][C@H]1CN(C(=O)c2ccc[nH]c2=O)C[C@@H]1c1ccccc1 ZINC000091410833 180148947 /nfs/dbraw/zinc/14/89/47/180148947.db2.gz SCRAGDCUHKNCIF-KGLIPLIRSA-N 1 0 283.331 0.942 50 0 CCAARO Cc1cc(N[C@@H](C(=O)N(C)C)C(C)C)nc(N)[nH+]1 ZINC000091563381 180192853 /nfs/dbraw/zinc/19/28/53/180192853.db2.gz HUJPAFCRVVPGEJ-SNVBAGLBSA-N 1 0 251.334 0.892 50 0 CCAARO C[N@@H+]1CCCCC[C@@H]1C(=O)NCCSc1nc[nH]n1 ZINC000091725685 180242094 /nfs/dbraw/zinc/24/20/94/180242094.db2.gz VOVPMTVLVGBQSK-SNVBAGLBSA-N 1 0 283.401 0.887 50 0 CCAARO CCNc1ncc(C(=O)N2CC[C@H]3C[NH2+]C[C@H]32)cn1 ZINC000091943368 180290294 /nfs/dbraw/zinc/29/02/94/180290294.db2.gz YLCWSCNWZZHFOP-GXSJLCMTSA-N 1 0 261.329 0.342 50 0 CCAARO CCC[C@H]1CN(C(=O)c2c[nH]c(=O)cn2)C[C@@H]1[NH3+] ZINC000091965655 180293582 /nfs/dbraw/zinc/29/35/82/180293582.db2.gz JKIYMBVULDLVQG-IUCAKERBSA-N 1 0 250.302 0.382 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)c2ccc(CN3CCOCC3)cc2)C1 ZINC000132668931 350313530 /nfs/dbraw/zinc/31/35/30/350313530.db2.gz BRJQHHDDTNVFHL-HNNXBMFYSA-N 1 0 289.379 0.692 50 0 CCAARO CCC[C@]1(CO)CCC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000092028016 180309618 /nfs/dbraw/zinc/30/96/18/180309618.db2.gz RQSGFQKHEALYFQ-HNNXBMFYSA-N 1 0 284.400 0.720 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)[C@]2(C)CCCC[NH2+]2)C1 ZINC000136165601 350416772 /nfs/dbraw/zinc/41/67/72/350416772.db2.gz WIIUUQUUIRNULX-JSGCOSHPSA-N 1 0 267.373 0.646 50 0 CCAARO Cc1cc(CN2CC[N@@H+](C[C@@H](C)O)[C@@H](C)C2)on1 ZINC000106840905 186140176 /nfs/dbraw/zinc/14/01/76/186140176.db2.gz OTAGCMFUTLVUOQ-NWDGAFQWSA-N 1 0 253.346 0.870 50 0 CCAARO C(Cc1noc(C2C[NH2+]C2)n1)OCC1CCOCC1 ZINC000169676753 350838456 /nfs/dbraw/zinc/83/84/56/350838456.db2.gz NTLZBZUJBXXWNT-UHFFFAOYSA-N 1 0 267.329 0.742 50 0 CCAARO COCC(=O)NC[C@H]1CC[N@H+](CC2CC2)C[C@H]1N(C)C ZINC000169788887 350839773 /nfs/dbraw/zinc/83/97/73/350839773.db2.gz ZVGYGYXRYARXJL-ZIAGYGMSSA-N 1 0 283.416 0.411 50 0 CCAARO CC(C)[NH2+]CCCNS(=O)(=O)c1ccccn1 ZINC000170593140 350846992 /nfs/dbraw/zinc/84/69/92/350846992.db2.gz AIVWLBVSYIDBRT-UHFFFAOYSA-N 1 0 257.359 0.748 50 0 CCAARO [NH3+]C1(C(=O)N2CCO[C@H]([C@@H]3CCCO3)C2)CCCC1 ZINC000178195358 351222746 /nfs/dbraw/zinc/22/27/46/351222746.db2.gz WTZMBAUMIAKKDO-RYUDHWBXSA-N 1 0 268.357 0.664 50 0 CCAARO Cc1cncc(C[N@@H+]2CCC[C@H](CNS(N)(=O)=O)C2)c1 ZINC000189882495 351705977 /nfs/dbraw/zinc/70/59/77/351705977.db2.gz HGMCYUUOMXUOEL-GFCCVEGCSA-N 1 0 298.412 0.395 50 0 CCAARO COC(=O)[C@@H](NC1CC[NH+](C(C)C)CC1)[C@@H](C)O ZINC000191962562 351779731 /nfs/dbraw/zinc/77/97/31/351779731.db2.gz WZXCKALGLRFKGY-PWSUYJOCSA-N 1 0 258.362 0.371 50 0 CCAARO CCc1cc(CNC(=O)C[NH2+]C[C@H]2CCCO2)on1 ZINC000195543450 351918423 /nfs/dbraw/zinc/91/84/23/351918423.db2.gz NJSMYJKZEPCDNH-LLVKDONJSA-N 1 0 267.329 0.622 50 0 CCAARO Cc1cc(S(=O)(=O)N2CCO[C@H]([C@@H](C)[NH3+])C2)c(C)o1 ZINC000195555335 351919528 /nfs/dbraw/zinc/91/95/28/351919528.db2.gz JZOXVOLPDPCBLZ-KOLCDFICSA-N 1 0 288.369 0.633 50 0 CCAARO Cc1nc(CN2CC[NH+](C[C@@H]3CCOC3)CC2)no1 ZINC000215024367 351933646 /nfs/dbraw/zinc/93/36/46/351933646.db2.gz DNACWIHPUFLLMY-LBPRGKRZSA-N 1 0 266.345 0.532 50 0 CCAARO CCn1ncnc1CN1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000214958689 351934015 /nfs/dbraw/zinc/93/40/15/351934015.db2.gz RGMPZYDIFSDKSH-STQMWFEESA-N 1 0 279.388 0.329 50 0 CCAARO CSCC[NH+]1CCN(Cc2cn(CCO)nc2C)CC1 ZINC000216073718 351939580 /nfs/dbraw/zinc/93/95/80/351939580.db2.gz YQSCIYRCNXHDAK-UHFFFAOYSA-N 1 0 298.456 0.664 50 0 CCAARO Nc1nc(NCCCn2ccnc2)cc(C2CC([NH3+])C2)n1 ZINC000220651166 351974998 /nfs/dbraw/zinc/97/49/98/351974998.db2.gz OBIRXNNDAJPNRE-UHFFFAOYSA-N 1 0 287.371 0.962 50 0 CCAARO Cc1nn(C)cc1CNc1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000223678021 351989019 /nfs/dbraw/zinc/98/90/19/351989019.db2.gz CRMBOJUNZOFKDH-UHFFFAOYSA-N 1 0 287.371 0.918 50 0 CCAARO CCS(=O)(=O)CCNc1cc(C2CC([NH3+])C2)ncn1 ZINC000223852551 351990967 /nfs/dbraw/zinc/99/09/67/351990967.db2.gz DLYUCCVYZSBRNH-UHFFFAOYSA-N 1 0 284.385 0.528 50 0 CCAARO Cc1cc(C(=O)N2C[C@H](O)[C@@H]([NH+](C)C)C2)c(C)o1 ZINC000223839017 351991039 /nfs/dbraw/zinc/99/10/39/351991039.db2.gz IDVFSBQMBZJFER-RYUDHWBXSA-N 1 0 252.314 0.643 50 0 CCAARO COC(C[NH+]1CCC([C@H](C)NC(C)=O)CC1)OC ZINC000225453184 352005453 /nfs/dbraw/zinc/00/54/53/352005453.db2.gz LTEFRGYCJFMOIU-JTQLQIEISA-N 1 0 258.362 0.842 50 0 CCAARO O[C@H](Cn1cccn1)CN1CCC[C@@H]([NH+]2CCCC2)C1 ZINC000229246315 352089814 /nfs/dbraw/zinc/08/98/14/352089814.db2.gz SBCLQXRLNRJEJJ-CABCVRRESA-N 1 0 278.400 0.804 50 0 CCAARO Cc1ccc(N2CC[C@H](C(=O)N3CC[C@H]([NH3+])C3)C2=O)cc1 ZINC000132699004 187642863 /nfs/dbraw/zinc/64/28/63/187642863.db2.gz FASWWUGBENMMPE-GXTWGEPZSA-N 1 0 287.363 0.908 50 0 CCAARO [NH3+][C@H]1CC[C@@H](n2cc(C(=O)NCc3ccon3)nn2)CC1 ZINC000244866632 352314806 /nfs/dbraw/zinc/31/48/06/352314806.db2.gz VZNDPBBGNIYAQQ-JGZJWPJOSA-N 1 0 290.327 0.639 50 0 CCAARO C[C@H]1CN(S(=O)(=O)NC[C@@H]([NH3+])c2ccccc2)CCO1 ZINC000237692129 352279079 /nfs/dbraw/zinc/27/90/79/352279079.db2.gz DVYQZDLPFHUCPT-WCQYABFASA-N 1 0 299.396 0.242 50 0 CCAARO NC(=O)NC[C@@H]1CCCCN1C(=O)CC1CC[NH2+]CC1 ZINC000237899206 352288121 /nfs/dbraw/zinc/28/81/21/352288121.db2.gz ZACLDZGERYUDEJ-LBPRGKRZSA-N 1 0 282.388 0.426 50 0 CCAARO C[C@@H](NC(=O)c1ccoc1)C(=O)N1CC[NH+]2CCC1CC2 ZINC000241447085 352304658 /nfs/dbraw/zinc/30/46/58/352304658.db2.gz NRBCLIKTNRTBMZ-LLVKDONJSA-N 1 0 291.351 0.705 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(C[C@H]2CCCCO2)C[C@H]1C ZINC000247386814 352412077 /nfs/dbraw/zinc/41/20/77/352412077.db2.gz WQPRGTKYPMNWOW-HZSPNIEDSA-N 1 0 256.390 0.942 50 0 CCAARO CC[C@H]1CN([C@H]2CCOC2=O)CC[N@@H+]1CCOC ZINC000247254511 352407219 /nfs/dbraw/zinc/40/72/19/352407219.db2.gz UHIUFGNBIZVZLH-RYUDHWBXSA-N 1 0 256.346 0.345 50 0 CCAARO COCCC1([NH+](C)C)CCN(C(=O)c2ccnn2C)CC1 ZINC000257181703 352549065 /nfs/dbraw/zinc/54/90/65/352549065.db2.gz FWHUBZSVVGETCB-UHFFFAOYSA-N 1 0 294.399 0.993 50 0 CCAARO COc1ccnc(N2CCN([C@@H]3C[N@H+](C)C[C@H]3C)CC2)n1 ZINC000252485831 352516537 /nfs/dbraw/zinc/51/65/37/352516537.db2.gz AWFVNQWEHNYLOI-CHWSQXEVSA-N 1 0 291.399 0.557 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CCC(=O)NC(C)(C)C)C[C@H]1C ZINC000252505711 352518267 /nfs/dbraw/zinc/51/82/67/352518267.db2.gz MEOZEFQDBVZOIU-OLZOCXBDSA-N 1 0 285.432 0.678 50 0 CCAARO Cc1noc(C)c1C[N@@H+]1C[C@@H](CO)[C@H](C(=O)N(C)C)C1 ZINC000257188574 352551251 /nfs/dbraw/zinc/55/12/51/352551251.db2.gz FSSWMNJXSOSVHM-WCQYABFASA-N 1 0 281.356 0.420 50 0 CCAARO CC[N@H+]1C[C@H](NS(=O)(=O)N(C)[C@H](C)C2CC2)[C@@H](C)C1 ZINC000257366349 352554155 /nfs/dbraw/zinc/55/41/55/352554155.db2.gz TYWBKDYJKFBBMN-LOWVWBTDSA-N 1 0 289.445 0.891 50 0 CCAARO [NH3+]C[C@H]1CC[C@@H](C(=O)N2CCn3c4ccccc4nc32)O1 ZINC000261707406 352563588 /nfs/dbraw/zinc/56/35/88/352563588.db2.gz INUMYUJNUZIBHB-MFKMUULPSA-N 1 0 286.335 0.889 50 0 CCAARO Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CC[NH2+][C@H](C)C1 ZINC000155141130 188186904 /nfs/dbraw/zinc/18/69/04/188186904.db2.gz KXASOOGFEDTFIB-LLVKDONJSA-N 1 0 296.392 0.832 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)c2cccc(-n3cccn3)n2)C1 ZINC000158151984 188360662 /nfs/dbraw/zinc/36/06/62/188360662.db2.gz QIHYWVWQMDVPAW-LLVKDONJSA-N 1 0 271.324 0.831 50 0 CCAARO Cc1cccc(CNC(=O)C[N@H+]2C[C@@H](C)[C@H](C(N)=O)C2)c1 ZINC000286366734 353581685 /nfs/dbraw/zinc/58/16/85/353581685.db2.gz YMFVIINSUYHFJJ-TZMCWYRMSA-N 1 0 289.379 0.664 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)[C@H]2CCCC[NH2+]2)CC1=O ZINC000299750930 354045717 /nfs/dbraw/zinc/04/57/17/354045717.db2.gz OUWYHQLMTXDLBD-KKOKHZNYSA-N 1 0 265.357 0.254 50 0 CCAARO CO[C@H]1COC[C@@H]1NC(=O)c1ccc(OCCC[NH3+])cc1 ZINC000299755974 354047630 /nfs/dbraw/zinc/04/76/30/354047630.db2.gz GSLUAGHURIFCKB-KBPBESRZSA-N 1 0 294.351 0.558 50 0 CCAARO OCCCCCC[N@@H+]1CC[C@@H]2OCc3cnnn3[C@H]2C1 ZINC000299783752 354051105 /nfs/dbraw/zinc/05/11/05/354051105.db2.gz YDVMAPQBLOPLHN-KBPBESRZSA-N 1 0 280.372 0.976 50 0 CCAARO Cc1nonc1C(=O)NCC1(C[NH+]2CCN(C)CC2)CC1 ZINC000299789385 354052905 /nfs/dbraw/zinc/05/29/05/354052905.db2.gz YXINVIYMZURGMI-UHFFFAOYSA-N 1 0 293.371 0.135 50 0 CCAARO Cc1nn(CCNC(=O)C[C@@H]2CC[NH2+]C2)c(C)c1C ZINC000299796849 354053486 /nfs/dbraw/zinc/05/34/86/354053486.db2.gz QZGXKCYIJFNGRN-ZDUSSCGKSA-N 1 0 264.373 0.924 50 0 CCAARO O=C(NC[C@@]1(O)CCC[NH2+]C1)Nc1ccc2n[nH]cc2c1 ZINC000299797716 354054762 /nfs/dbraw/zinc/05/47/62/354054762.db2.gz OSWKQEFFPOFKGZ-CQSZACIVSA-N 1 0 289.339 0.799 50 0 CCAARO COC(=O)[C@]12C[NH2+]C[C@@H]1CN(C(=O)OC(C)(C)C)C2 ZINC000309835330 354187180 /nfs/dbraw/zinc/18/71/80/354187180.db2.gz IJSXTUMCGDQTGI-RNCFNFMXSA-N 1 0 270.329 0.616 50 0 CCAARO C[C@@H](O)C[C@H]1CCCCC[N@@H+]1CCS(=O)(=O)N(C)C ZINC000311717233 354202680 /nfs/dbraw/zinc/20/26/80/354202680.db2.gz TWRWLSSLVZSFME-CHWSQXEVSA-N 1 0 292.445 0.893 50 0 CCAARO [NH3+][C@@H]1CCC[C@@H]1C(=O)N1CCO[C@@H]([C@H]2CCCO2)C1 ZINC000328595734 354233305 /nfs/dbraw/zinc/23/33/05/354233305.db2.gz CUYZXPOHTQCGSC-UMSGYPCISA-N 1 0 268.357 0.520 50 0 CCAARO C[C@H]1C[N@@H+](C2CC2)C[C@@H]1NS(=O)(=O)N1CCCCC1 ZINC000330122946 354296246 /nfs/dbraw/zinc/29/62/46/354296246.db2.gz BZDPFQXJFVHRJM-AAEUAGOBSA-N 1 0 287.429 0.789 50 0 CCAARO CCO[C@@H]1C[C@@H]1C(=O)N1CC[N@H+](C[C@@H](C)O)[C@H](CC)C1 ZINC000331483793 354587702 /nfs/dbraw/zinc/58/77/02/354587702.db2.gz XPOOJTVGXPUIHL-YIYPIFLZSA-N 1 0 284.400 0.715 50 0 CCAARO CN(C)S(=O)(=O)CCN1CCc2ccc(O)cc2C1 ZINC000332723699 354729169 /nfs/dbraw/zinc/72/91/69/354729169.db2.gz PAMUEYQCSSWSNT-UHFFFAOYSA-N 1 0 284.381 0.642 50 0 CCAARO CC[C@](C)([NH2+][C@H]1CCCN(CC(F)(F)F)C1=O)C(N)=O ZINC000390835674 357744691 /nfs/dbraw/zinc/74/46/91/357744691.db2.gz USWUSCLNLGTJAN-KWQFWETISA-N 1 0 295.305 0.783 50 0 CCAARO CNC(=O)[C@@H]([NH2+]CCO[C@@H]1CCCCO1)C(C)C ZINC000193089278 283385932 /nfs/dbraw/zinc/38/59/32/283385932.db2.gz KIQVDMPDDPKSJG-NEPJUHHUSA-N 1 0 258.362 0.890 50 0 CCAARO C[NH+](C)C[C@@H](O)CNc1ncccc1-c1ncon1 ZINC000584888408 359228040 /nfs/dbraw/zinc/22/80/40/359228040.db2.gz FELKGWDEEKTVFA-VIFPVBQESA-N 1 0 263.301 0.466 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)c1cccc(N)n1 ZINC000584885243 359224121 /nfs/dbraw/zinc/22/41/21/359224121.db2.gz YMADVJYPNGTIGM-RYUDHWBXSA-N 1 0 278.356 0.501 50 0 CCAARO O=C([C@H]1CC12CC[NH2+]CC2)N1CCC2(COC(=O)O2)CC1 ZINC000584885514 359224892 /nfs/dbraw/zinc/22/48/92/359224892.db2.gz HYYOHUQCWAYATO-LLVKDONJSA-N 1 0 294.351 0.904 50 0 CCAARO C[NH2+]CC1CCN(C(=O)c2c(OC)ncnc2OC)CC1 ZINC000179030675 189163353 /nfs/dbraw/zinc/16/33/53/189163353.db2.gz GYHXHAWAGAEBJZ-UHFFFAOYSA-N 1 0 294.355 0.565 50 0 CCAARO Cc1nn(C)c(C)c1CC(=O)N(C)[C@@H]1CC[NH2+]C1 ZINC000179078451 189167210 /nfs/dbraw/zinc/16/72/10/189167210.db2.gz CIZQPEIIEFPZFY-LLVKDONJSA-N 1 0 250.346 0.400 50 0 CCAARO COc1ccccc1[C@H](O)CNC(=O)[C@@]1(C)CC[NH2+]C1 ZINC000299740012 200852195 /nfs/dbraw/zinc/85/21/95/200852195.db2.gz URWKJHSMQMOCOG-DOMZBBRYSA-N 1 0 278.352 0.844 50 0 CCAARO Nc1ccc2c(ncnc2N2CC[NH+](C3CC3)CC2)n1 ZINC000089794170 283673263 /nfs/dbraw/zinc/67/32/63/283673263.db2.gz TYXFLLOTAPMEOP-UHFFFAOYSA-N 1 0 270.340 0.891 50 0 CCAARO CC(C)c1nc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)cs1 ZINC000236842371 189847841 /nfs/dbraw/zinc/84/78/41/189847841.db2.gz ADDAGWYQUKNMLO-NXEZZACHSA-N 1 0 269.370 0.606 50 0 CCAARO Cc1noc(CCC(=O)N2CCC[C@H](C)[C@@H]2C[NH3+])n1 ZINC000237692668 189887425 /nfs/dbraw/zinc/88/74/25/189887425.db2.gz NDOOCKCAUVHJGN-ONGXEEELSA-N 1 0 266.345 0.896 50 0 CCAARO C[C@]1(C(=O)N2CCC[C@@H](CC(N)=O)C2)CC[NH2+]C1 ZINC000237748103 189888820 /nfs/dbraw/zinc/88/88/20/189888820.db2.gz IVOHTUDAOQEKLP-GWCFXTLKSA-N 1 0 253.346 0.100 50 0 CCAARO [NH3+][C@@H]1CCC[C@H](C(=O)N2CCC[C@@H]2CN2CCOCC2)C1 ZINC000237889019 189892819 /nfs/dbraw/zinc/89/28/19/189892819.db2.gz XKEYODNAERMRHV-RRFJBIMHSA-N 1 0 295.427 0.827 50 0 CCAARO CC(=O)N[C@H]1CCN(C(=O)C2C[NH+](C3CCCCC3)C2)C1 ZINC000333326763 205221845 /nfs/dbraw/zinc/22/18/45/205221845.db2.gz AHMSIXVUROOLSJ-AWEZNQCLSA-N 1 0 293.411 0.988 50 0 CCAARO Cc1ccn(CCNc2cc([C@H]3C[C@H]([NH3+])C3)nc(N)n2)n1 ZINC000252537361 189981027 /nfs/dbraw/zinc/98/10/27/189981027.db2.gz KZGLBTYCLMOMAT-XYPYZODXSA-N 1 0 287.371 0.881 50 0 CCAARO O=C(C1CCCC1)N1CC[C@@]2(O)CC[NH2+]C[C@H]2C1 ZINC000253495498 189993707 /nfs/dbraw/zinc/99/37/07/189993707.db2.gz GUHWKEHXYBHXIT-JSGCOSHPSA-N 1 0 252.358 0.750 50 0 CCAARO O=C1CCC(=O)N1OC(N1CCCC1)=[N+]1CCCC1 ZINC000000391931 296315873 /nfs/dbraw/zinc/31/58/73/296315873.db2.gz IFYOZCQVRXPXHU-UHFFFAOYSA-N 1 0 266.321 0.898 50 0 CCAARO C[C@H]1CCCC[N@@H+]1Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000000531910 388753739 /nfs/dbraw/zinc/75/37/39/388753739.db2.gz YLQFFWXTQNFLAA-JTQLQIEISA-N 1 0 291.355 0.266 50 0 CCAARO COC(=O)[C@H](CN1CC[NH+](C)CC1)[C@H](O)c1ccncc1 ZINC000022924182 388798470 /nfs/dbraw/zinc/79/84/70/388798470.db2.gz PMPOLYPXINZKOK-ZIAGYGMSSA-N 1 0 293.367 0.152 50 0 CCAARO C[NH+]1CCC(CNC(=O)C(=O)Nc2ccon2)CC1 ZINC000022999004 388800284 /nfs/dbraw/zinc/80/02/84/388800284.db2.gz JHWJMQXLFSOMSH-UHFFFAOYSA-N 1 0 266.301 0.071 50 0 CCAARO CCc1ccc(S(=O)(=O)N2CCO[C@@H](C[NH3+])C2)cc1 ZINC000011887534 388775960 /nfs/dbraw/zinc/77/59/60/388775960.db2.gz XOPHLSYZPBEITG-LBPRGKRZSA-N 1 0 284.381 0.597 50 0 CCAARO CC(=O)NCC(=O)N1CC[C@@]2(C1)CCC[N@H+](CC1CC1)C2 ZINC000012299514 388780012 /nfs/dbraw/zinc/78/00/12/388780012.db2.gz NNKMRJBIOTVYEO-INIZCTEOSA-N 1 0 293.411 0.847 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2C[NH2+]CCO2)C[C@H](c2ccccc2)O1 ZINC000187516937 388884305 /nfs/dbraw/zinc/88/43/05/388884305.db2.gz QXROZWMRPKIGET-BPLDGKMQSA-N 1 0 290.363 0.963 50 0 CCAARO CC[NH+](CC)CC1CCN(C(=O)Cn2cnnn2)CC1 ZINC000048333378 388889583 /nfs/dbraw/zinc/88/95/83/388889583.db2.gz VVFXGSLTNONIDJ-UHFFFAOYSA-N 1 0 280.376 0.254 50 0 CCAARO C[C@@H](Cn1cccn1)[NH2+]CC(=O)NCC(F)(F)F ZINC000049309884 388918016 /nfs/dbraw/zinc/91/80/16/388918016.db2.gz HOJKQIVLCGMCPF-QMMMGPOBSA-N 1 0 264.251 0.540 50 0 CCAARO CC[NH+]1CCN(CCCNC(=O)c2cnns2)CC1 ZINC000057308183 388933189 /nfs/dbraw/zinc/93/31/89/388933189.db2.gz MUTMHYSMUXYHCQ-UHFFFAOYSA-N 1 0 283.401 0.296 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1ccc(NC(C)=O)cc1 ZINC000067946255 388947167 /nfs/dbraw/zinc/94/71/67/388947167.db2.gz CAOXJZVAAJKZST-JSGCOSHPSA-N 1 0 290.367 0.293 50 0 CCAARO CCO[C@@H]1C[C@](O)(CNC(=O)C[NH+](C)C)C1(C)C ZINC000191782708 389017126 /nfs/dbraw/zinc/01/71/26/389017126.db2.gz FXZODIFMZOOTHG-MFKMUULPSA-N 1 0 258.362 0.230 50 0 CCAARO Cc1ccc(S(=O)(=O)N2C[C@H]3C[NH2+]C[C@H]3C2)cc1 ZINC000090322103 389020924 /nfs/dbraw/zinc/02/09/24/389020924.db2.gz MMNNNQOEOZATAL-TXEJJXNPSA-N 1 0 266.366 0.835 50 0 CCAARO Nc1nc(N2CCS(=O)(=O)CC2)c2c([nH+]1)CCCC2 ZINC000091809020 389025329 /nfs/dbraw/zinc/02/53/29/389025329.db2.gz YXPXXJHFVAOZJP-UHFFFAOYSA-N 1 0 282.369 0.172 50 0 CCAARO CC(C)CS(=O)(=O)NC[C@@H](C)N1CC[NH+](C)CC1 ZINC000096421246 389060114 /nfs/dbraw/zinc/06/01/14/389060114.db2.gz INXBGFWZKOBAAB-GFCCVEGCSA-N 1 0 277.434 0.198 50 0 CCAARO O=S(=O)(NC1CC1)[C@@H]1CC[N@H+](CCc2ccccn2)C1 ZINC000095973141 389043703 /nfs/dbraw/zinc/04/37/03/389043703.db2.gz TVLLADBYVOUFGB-CQSZACIVSA-N 1 0 295.408 0.780 50 0 CCAARO C[C@@H]1C[C@H]([NH3+])CCN1C(=O)c1ccc2c(c1)OCC(=O)N2 ZINC000237422011 389188447 /nfs/dbraw/zinc/18/84/47/389188447.db2.gz GJOZBWCXRMPWQW-MWLCHTKSSA-N 1 0 289.335 0.969 50 0 CCAARO [NH3+]C[C@H]1CCCN1C(=O)c1cn(-c2ccc(F)cc2)nn1 ZINC000238054096 389198750 /nfs/dbraw/zinc/19/87/50/389198750.db2.gz SRVOHYUKVHHRGO-GFCCVEGCSA-N 1 0 289.314 0.970 50 0 CCAARO C[C@@H](NC(=O)CSCC[NH+]1CCCC1)c1nncn1C ZINC000244734380 389204530 /nfs/dbraw/zinc/20/45/30/389204530.db2.gz NEJBLEOMCDOJPN-LLVKDONJSA-N 1 0 297.428 0.821 50 0 CCAARO CC(C)CS(=O)(=O)CC(=O)N1CCC[C@H](C)[C@H]1C[NH3+] ZINC000236731634 389171829 /nfs/dbraw/zinc/17/18/29/389171829.db2.gz DTPVIXSAKIISPF-NWDGAFQWSA-N 1 0 290.429 0.643 50 0 CCAARO O[C@@H]1C[C@H]2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@H]23)[C@H]1O)OCO5 ZINC000005995923 285335040 /nfs/dbraw/zinc/33/50/40/285335040.db2.gz VJILFEGOWCJNIK-OPTBBTGBSA-N 1 0 289.331 0.829 50 0 biogenic CCAARO CC1=CCC[C@H](C)[C@H]1C[N@@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000249051094 389251870 /nfs/dbraw/zinc/25/18/70/389251870.db2.gz FYXURWJCLNMXEB-IHRRRGAJSA-N 1 0 291.395 0.621 50 0 CCAARO Cc1nc(C)c(CC(=O)N2C[C@@H](C)[NH2+][C@H](C)C2)c(=O)[nH]1 ZINC000153226328 389297530 /nfs/dbraw/zinc/29/75/30/389297530.db2.gz WOGXJSKFLHYKJX-RKDXNWHRSA-N 1 0 278.356 0.138 50 0 CCAARO Cc1oc2nc[nH]c(=O)c2c1C(=O)N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000153480637 389301611 /nfs/dbraw/zinc/30/16/11/389301611.db2.gz UFICIDLRDQLJCQ-OCAPTIKFSA-N 1 0 290.323 0.647 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccc(C(N)=O)cn2)C[C@H](C)[NH2+]1 ZINC000153537420 389302942 /nfs/dbraw/zinc/30/29/42/389302942.db2.gz VHUZADZIUJELQA-DTORHVGOSA-N 1 0 262.313 0.003 50 0 CCAARO CC(C)n1ccc(C(=O)N[C@H](C)C(=O)NCC[NH+](C)C)n1 ZINC000408516513 389372967 /nfs/dbraw/zinc/37/29/67/389372967.db2.gz AVYFJZVFOKJAPE-LLVKDONJSA-N 1 0 295.387 0.260 50 0 CCAARO C[C@H]1CCC[NH2+][C@@H]1CNC(=O)CCCn1cncn1 ZINC000408525447 389373690 /nfs/dbraw/zinc/37/36/90/389373690.db2.gz CRWMDZRAVICYSB-NWDGAFQWSA-N 1 0 265.361 0.563 50 0 CCAARO Cc1c(Br)cccc1S(=O)(=O)NCC[NH3+] ZINC000170050990 389455138 /nfs/dbraw/zinc/45/51/38/389455138.db2.gz BCDNCIHEUYQTNH-UHFFFAOYSA-N 1 0 293.186 0.995 50 0 CCAARO C[C@@H]1CN(c2ncccn2)CC[N@@H+]1CC(C)(C)O ZINC000275593976 389512886 /nfs/dbraw/zinc/51/28/86/389512886.db2.gz RNNDJKWSVUIILJ-LLVKDONJSA-N 1 0 250.346 0.758 50 0 CCAARO O=C(NCCc1ccccc1Cl)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000276689002 389529862 /nfs/dbraw/zinc/52/98/62/389529862.db2.gz VAEKOGWOLVSKKI-ZYHUDNBSSA-N 1 0 268.744 0.722 50 0 CCAARO COc1ncnc(OC)c1C(=O)N1C[C@@H](C)[NH2+][C@H](C)C1 ZINC000179152315 389641364 /nfs/dbraw/zinc/64/13/64/389641364.db2.gz IKXOTMGTPDQFRQ-RKDXNWHRSA-N 1 0 280.328 0.316 50 0 CCAARO CC[N@@H+]1CCC[C@H](C(=O)N2CCN(c3nc[nH]n3)CC2)C1 ZINC000426370381 389663885 /nfs/dbraw/zinc/66/38/85/389663885.db2.gz GIRGPKQRZRCPPQ-LBPRGKRZSA-N 1 0 292.387 0.185 50 0 CCAARO C[C@@H](C(=O)NCCCOc1cccnc1)[NH+](C)C ZINC000426395132 389664368 /nfs/dbraw/zinc/66/43/68/389664368.db2.gz GCWCATICONWUEC-NSHDSACASA-N 1 0 251.330 0.917 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)Cn1ccccc1=O ZINC000426428286 389666681 /nfs/dbraw/zinc/66/66/81/389666681.db2.gz KQRHTZXSMOCUJH-STQMWFEESA-N 1 0 293.367 0.072 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)c1cc(=O)cc(C)[nH]1 ZINC000426562991 389672724 /nfs/dbraw/zinc/67/27/24/389672724.db2.gz MMFYSPOUUUOFAN-KBPBESRZSA-N 1 0 293.367 0.521 50 0 CCAARO CCC1=NO[C@@H](CSc2nnc(C[NH3+])n2C)C1 ZINC000426578595 389673331 /nfs/dbraw/zinc/67/33/31/389673331.db2.gz LSAMEWVUAHURPM-MRVPVSSYSA-N 1 0 255.347 0.921 50 0 CCAARO Cc1ccc(F)cc1CNC(=O)N1CCN(CCO)CC1 ZINC000426728111 389677918 /nfs/dbraw/zinc/67/79/18/389677918.db2.gz BBWWXJQTSFDHIV-UHFFFAOYSA-N 1 0 295.358 0.954 50 0 CCAARO C[NH+](C)[C@@H]1CCC[C@H]1NS(=O)(=O)N1CCCC1 ZINC000647884306 390207240 /nfs/dbraw/zinc/20/72/40/390207240.db2.gz XULBMZJHONWZCY-GHMZBOCLSA-N 1 0 261.391 0.399 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCCN(Cc2nnnn2C(C)(C)C)C1 ZINC000585116224 390356830 /nfs/dbraw/zinc/35/68/30/390356830.db2.gz MEHDVAZJYMRHHD-AWEZNQCLSA-N 1 0 296.419 0.317 50 0 CCAARO COC1(C)CN(c2cc(N3CCC[C@H]3C(N)=O)ncn2)C1 ZINC000521394040 390604247 /nfs/dbraw/zinc/60/42/47/390604247.db2.gz XJEZYZHLCYGETL-JTQLQIEISA-N 1 0 291.355 0.156 50 0 CCAARO C[C@@]1(O)N(N)C(=O)OC12CC(C)(C)[NH2+]C(C)(C)C2 ZINC000006668641 397371981 /nfs/dbraw/zinc/37/19/81/397371981.db2.gz BSCUJYQWPVGVOF-NSHDSACASA-N 1 0 257.334 0.700 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)c1c[nH]c(=O)cn1 ZINC000299771003 286073018 /nfs/dbraw/zinc/07/30/18/286073018.db2.gz XUPXATNNKLMTLM-QWRGUYRKSA-N 1 0 280.328 0.020 50 0 CCAARO Cc1ccccc1C[NH2+]CCNC(=O)c1nonc1N ZINC000004998070 170052408 /nfs/dbraw/zinc/05/24/08/170052408.db2.gz UBPFYAWSNNBABC-UHFFFAOYSA-N 1 0 275.312 0.480 50 0 CCAARO COc1cccc(C[NH2+][C@@H]2CCS(=O)(=O)C2)c1 ZINC000006645485 170222034 /nfs/dbraw/zinc/22/20/34/170222034.db2.gz QXIZNMCRHOJCSV-LLVKDONJSA-N 1 0 255.339 0.972 50 0 CCAARO C[C@H](C(=O)NCC[NH+]1C[C@H](C)C[C@@H](C)C1)n1cncn1 ZINC000046884094 411644229 /nfs/dbraw/zinc/64/42/29/411644229.db2.gz SVJLQVMVEHPQSJ-JHJVBQTASA-N 1 0 279.388 0.933 50 0 CCAARO COc1ccc(C(=O)N2CCO[C@@H](C[NH3+])C2)cc1 ZINC000011887220 170452485 /nfs/dbraw/zinc/45/24/85/170452485.db2.gz UJVBUAKZXKNQCO-LBPRGKRZSA-N 1 0 250.298 0.495 50 0 CCAARO C[C@H]1C(=O)NCCN1C(=O)CCC1CC[NH2+]CC1 ZINC000113214383 411703652 /nfs/dbraw/zinc/70/36/52/411703652.db2.gz JSRYKNVZENLFCU-JTQLQIEISA-N 1 0 253.346 0.113 50 0 CCAARO C[C@@H](CCC(=O)NCCc1nnc(N)s1)[NH+]1CCCC1 ZINC000426471020 411819618 /nfs/dbraw/zinc/81/96/18/411819618.db2.gz YUMLJKKRJJQWRX-JTQLQIEISA-N 1 0 297.428 1.044 50 0 CCAARO CC[C@H](C(=O)NCc1nnc(N)s1)[NH+]1CCCC1 ZINC000534578193 411827567 /nfs/dbraw/zinc/82/75/67/411827567.db2.gz XZAKRYPYPQYPOK-MRVPVSSYSA-N 1 0 269.374 0.611 50 0 CCAARO Cc1nc(N)sc1CC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2[NH3+] ZINC000534656865 411829613 /nfs/dbraw/zinc/82/96/13/411829613.db2.gz XKNGJKKMROTYCD-GDGBQDQQSA-N 1 0 280.397 0.772 50 0 CCAARO Cc1nc(N)sc1C(=O)NCC[N@@H+]1CCC[C@@H](CO)C1 ZINC000584897812 411834044 /nfs/dbraw/zinc/83/40/44/411834044.db2.gz SBIVXCMAQWYHMW-SNVBAGLBSA-N 1 0 298.412 0.468 50 0 CCAARO [NH3+][C@@H]1CCCN(S(=O)(=O)c2cccc(F)c2)C1 ZINC000019874279 170903676 /nfs/dbraw/zinc/90/36/76/170903676.db2.gz BQNNMADJSXCMEN-SNVBAGLBSA-N 1 0 258.318 0.938 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H]([NH3+])C1 ZINC000020256133 171109869 /nfs/dbraw/zinc/10/98/69/171109869.db2.gz DEAMTNVBUQWCSC-VIFPVBQESA-N 1 0 258.347 0.138 50 0 CCAARO Cc1ccccc1OC[C@H](O)CN1CC[NH+](C)CC1 ZINC000020512783 171230951 /nfs/dbraw/zinc/23/09/51/171230951.db2.gz FBNCFNRRYCFQEK-CQSZACIVSA-N 1 0 264.369 0.982 50 0 CCAARO OCCN1CC[NH+](C[C@@H](O)COC2CCCCC2)CC1 ZINC000020668519 171269331 /nfs/dbraw/zinc/26/93/31/171269331.db2.gz GKSISEOMWASKAG-CQSZACIVSA-N 1 0 286.416 0.307 50 0 CCAARO CCn1nc(C)c(S(=O)(=O)NCCC[NH+](C)C)c1C ZINC000035670968 172343449 /nfs/dbraw/zinc/34/34/49/172343449.db2.gz SJEMVVZSLGQQCW-UHFFFAOYSA-N 1 0 288.417 0.750 50 0 CCAARO CN1N=C(C(=O)NCCC[NH+]2CCCC2)CCC1=O ZINC000040480780 174284806 /nfs/dbraw/zinc/28/48/06/174284806.db2.gz SNNPISBALIZOPN-UHFFFAOYSA-N 1 0 266.345 0.197 50 0 CCAARO C[NH2+]C[C@@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 ZINC000040597866 174349865 /nfs/dbraw/zinc/34/98/65/174349865.db2.gz UJEGOBLJMQMCBJ-NSHDSACASA-N 1 0 286.401 0.647 50 0 CCAARO CN(C[C@@H]1CCCO1)C(=O)c1c[nH]nc1[C@H]1CC[NH2+]C1 ZINC000662438151 414718467 /nfs/dbraw/zinc/71/84/67/414718467.db2.gz MMJDKQHZNYOLAI-QWRGUYRKSA-N 1 0 278.356 0.738 50 0 CCAARO CC[NH+]1CCN([C@@H](C)CNC(=O)c2cc(C)no2)CC1 ZINC000046947666 175402025 /nfs/dbraw/zinc/40/20/25/175402025.db2.gz ICNXJSQXAADUCW-LBPRGKRZSA-N 1 0 280.372 0.739 50 0 CCAARO [NH3+][C@H]1CCN(S(=O)(=O)c2cc(F)cc(F)c2)C1 ZINC000050242439 175512481 /nfs/dbraw/zinc/51/24/81/175512481.db2.gz JUPZVMYCFSRXCB-VIFPVBQESA-N 1 0 262.281 0.687 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C2)cc1OC ZINC000052093437 175531526 /nfs/dbraw/zinc/53/15/26/175531526.db2.gz WSEDPUNPDKHUAE-SECBINFHSA-N 1 0 286.353 0.344 50 0 CCAARO CS(=O)(=O)N1CCO[C@@H](C[NH2+]C2CCCC2)C1 ZINC000065373877 175723819 /nfs/dbraw/zinc/72/38/19/175723819.db2.gz WHNGBNWXQJQDSW-NSHDSACASA-N 1 0 262.375 0.179 50 0 CCAARO O=C(CN1CCCC1=O)N1CC[C@]2(C1)CCC[NH2+]C2 ZINC000067739894 175787791 /nfs/dbraw/zinc/78/77/91/175787791.db2.gz IWHIZGPYPMOKCU-CQSZACIVSA-N 1 0 265.357 0.211 50 0 CCAARO C[NH2+]C[C@@H]1CCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 ZINC000071144742 176041525 /nfs/dbraw/zinc/04/15/25/176041525.db2.gz IYNBIOYARZDQQM-JTQLQIEISA-N 1 0 272.374 0.257 50 0 CCAARO C[NH2+]C[C@H]1CCN(S(=O)(=O)c2c(C)nn(C)c2C)C1 ZINC000071144608 176041568 /nfs/dbraw/zinc/04/15/68/176041568.db2.gz OBPZSRRIMBJZDO-LLVKDONJSA-N 1 0 286.401 0.267 50 0 CCAARO COCCN1CCC[C@@](O)(C[NH2+]Cc2ccncc2)C1=O ZINC000071278769 176108165 /nfs/dbraw/zinc/10/81/65/176108165.db2.gz PTWJAFZKOIPEHW-OAHLLOKOSA-N 1 0 293.367 0.171 50 0 CCAARO CCn1cc2[nH]c(OC)c(C[NH2+][C@@H](C)CCO)cc-2c1=O ZINC000071760780 176261193 /nfs/dbraw/zinc/26/11/93/176261193.db2.gz NJRIPNRCVIDACP-JTQLQIEISA-N 1 0 293.367 0.926 50 0 CCAARO C[C@H](O)C[NH+]1CCN(C[C@H](O)COCc2ccco2)CC1 ZINC000071847291 176275906 /nfs/dbraw/zinc/27/59/06/176275906.db2.gz HKJSFHJOHDDRBS-KBPBESRZSA-N 1 0 298.383 0.156 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(Cc2nnc(C3CC3)o2)C[C@@H]1C ZINC000071864597 176281214 /nfs/dbraw/zinc/28/12/14/176281214.db2.gz LIJLLENRCHPPQX-WDEREUQCSA-N 1 0 280.372 0.834 50 0 CCAARO CCNc1cc2c(nn1)CCN(C(=O)[C@H]1CCC[N@@H+]1C)C2 ZINC000071871673 176283802 /nfs/dbraw/zinc/28/38/02/176283802.db2.gz VFXJZUNJOLPVIG-CYBMUJFWSA-N 1 0 289.383 0.887 50 0 CCAARO C[C@@H]1C[NH+](C[C@H](O)CN2CC(n3cccn3)C2)C[C@@H](C)O1 ZINC000071877083 176286694 /nfs/dbraw/zinc/28/66/94/176286694.db2.gz GZLZNAIWEVPBMG-NFAWXSAZSA-N 1 0 294.399 0.210 50 0 CCAARO C[NH+](C)C[C@]1(O)CCCN(C(=O)c2ccc(CO)o2)C1 ZINC000072121908 176320135 /nfs/dbraw/zinc/32/01/35/176320135.db2.gz OKGZBAPKXXYYED-CQSZACIVSA-N 1 0 282.340 0.301 50 0 CCAARO COc1c(F)cccc1C(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000072128386 176321022 /nfs/dbraw/zinc/32/10/22/176321022.db2.gz RMDKFBDNVKTQBL-HNNXBMFYSA-N 1 0 296.342 0.973 50 0 CCAARO C[NH+](C)C[C@]1(O)CCN(C(=O)c2cc(Cl)c[nH]c2=O)C1 ZINC000072135378 176322319 /nfs/dbraw/zinc/32/23/19/176322319.db2.gz WSONDGJRVRYXCD-CYBMUJFWSA-N 1 0 299.758 0.167 50 0 CCAARO CCc1nnc(CNC(=O)C[C@H]2COCC[NH2+]2)s1 ZINC000072135446 176322374 /nfs/dbraw/zinc/32/23/74/176322374.db2.gz XWHSXZRCCDHBQL-QMMMGPOBSA-N 1 0 270.358 0.095 50 0 CCAARO O=C(CCc1nc2ccccc2[nH]1)NC[C@@]1(O)CC[NH2+]C1 ZINC000072151446 176327339 /nfs/dbraw/zinc/32/73/39/176327339.db2.gz GSLREJRNCRJRAM-OAHLLOKOSA-N 1 0 288.351 0.336 50 0 CCAARO CC(C)n1cc(C(=O)NC[C@@]2(O)CCC[NH2+]CC2)cn1 ZINC000072153936 176328005 /nfs/dbraw/zinc/32/80/05/176328005.db2.gz PGJZKMIMEYVVEO-CQSZACIVSA-N 1 0 280.372 0.698 50 0 CCAARO CCn1ccc(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)cc1=O ZINC000072153337 176328216 /nfs/dbraw/zinc/32/82/16/176328216.db2.gz XZXWLGZSELJUKS-HNNXBMFYSA-N 1 0 293.367 0.007 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)c2ccc3n[nH]nc3c2)CC1 ZINC000072166403 176331934 /nfs/dbraw/zinc/33/19/34/176331934.db2.gz GEMCTGCBXPSAKH-SNVBAGLBSA-N 1 0 259.313 0.911 50 0 CCAARO O=C(NC[C@]1(O)CC[NH2+]C1)c1ccc2ncccc2c1 ZINC000072166110 176331975 /nfs/dbraw/zinc/33/19/75/176331975.db2.gz NAWPQKGRNHVYHO-HNNXBMFYSA-N 1 0 271.320 0.689 50 0 CCAARO Cc1cc(NC(=O)C[NH2+][C@@H]2CCc3nc(C)nn3C2)no1 ZINC000072268052 176353177 /nfs/dbraw/zinc/35/31/77/176353177.db2.gz SUWVKCRXUYEFDP-SNVBAGLBSA-N 1 0 290.327 0.426 50 0 CCAARO O=S(=O)(C[C@@H]1CCCO1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000072277712 176356671 /nfs/dbraw/zinc/35/66/71/176356671.db2.gz IZLHPCVBWSHTJT-RYUDHWBXSA-N 1 0 274.386 0.275 50 0 CCAARO c1nc2c(c(NCc3nnc4n3CCC4)n1)CC[NH2+]CC2 ZINC000072429507 176401991 /nfs/dbraw/zinc/40/19/91/176401991.db2.gz QPLOEUCIDZWWFC-UHFFFAOYSA-N 1 0 285.355 0.315 50 0 CCAARO CCCNc1ncc(CN2CC[C@](O)(C[NH+](C)C)C2)cn1 ZINC000072456543 176405376 /nfs/dbraw/zinc/40/53/76/176405376.db2.gz ORZUXTRYLNPWEZ-HNNXBMFYSA-N 1 0 293.415 0.797 50 0 CCAARO CC[NH+]1CCC(N(C)CCNS(=O)(=O)CC)CC1 ZINC000077248594 177239784 /nfs/dbraw/zinc/23/97/84/177239784.db2.gz GIXWQMNQTXSCSB-UHFFFAOYSA-N 1 0 277.434 0.342 50 0 CCAARO [NH3+]CCn1cc(C(=O)N(Cc2nccs2)C2CC2)nn1 ZINC000077406257 177263705 /nfs/dbraw/zinc/26/37/05/177263705.db2.gz MKWMSPLYTKVAAD-UHFFFAOYSA-N 1 0 292.368 0.498 50 0 CCAARO O=c1[nH]nc(CNC[C@]2(O)CCC[NH2+]C2)c2ccccc12 ZINC000077424443 177266002 /nfs/dbraw/zinc/26/60/02/177266002.db2.gz MBYOBKQJPAATAR-HNNXBMFYSA-N 1 0 288.351 0.127 50 0 CCAARO Cc1nn(CCO)cc1C[NH+]1CCC2(CNC(=O)C2)CC1 ZINC000077505353 177276423 /nfs/dbraw/zinc/27/64/23/177276423.db2.gz GQEWVHJRFNPUCY-UHFFFAOYSA-N 1 0 292.383 0.286 50 0 CCAARO COc1cccc(CC(=O)N[C@@H]2CC[NH2+]C[C@H]2O)c1OC ZINC000077517996 177277758 /nfs/dbraw/zinc/27/77/58/177277758.db2.gz KBPRHFJUSCKSQO-VXGBXAGGSA-N 1 0 294.351 0.085 50 0 CCAARO C[C@H](C(=O)N1CC[NH+]([C@H]2CCC[C@@H]2O)CC1)n1cccn1 ZINC000083927535 544488316 /nfs/dbraw/zinc/48/83/16/544488316.db2.gz SNPHYGLWPOVCPQ-RDBSUJKOSA-N 1 0 292.383 0.502 50 0 CCAARO COCc1cc(CN(C)C(=O)[C@H]2CC23CC[NH2+]CC3)[nH]n1 ZINC000096150236 260563201 /nfs/dbraw/zinc/56/32/01/260563201.db2.gz AWMOHNXJDLHNQD-CYBMUJFWSA-N 1 0 292.383 0.904 50 0 CCAARO C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@@H]1CCC[C@@H]([NH3+])C1 ZINC000226741007 287729911 /nfs/dbraw/zinc/72/99/11/287729911.db2.gz BOPFGNTUINZERI-WISYIIOYSA-N 1 0 267.373 0.616 50 0 CCAARO C[NH2+]CC(=O)N1CCC[C@@H]1CN1C[C@@H](C)O[C@@H](C)C1 ZINC000237189546 277020433 /nfs/dbraw/zinc/02/04/33/277020433.db2.gz WJBOFRLHLMEWSQ-FRRDWIJNSA-N 1 0 269.389 0.306 50 0 CCAARO CC(=O)NC[C@@H]1C[N@@H+]([C@@H]2CCCC[C@@H]2O)CCO1 ZINC000096485517 277036171 /nfs/dbraw/zinc/03/61/71/277036171.db2.gz BHTDDLBZAFALAN-UPJWGTAASA-N 1 0 256.346 0.127 50 0 CCAARO COC(=O)N1CCC[C@H]([NH2+][C@@H]2C[C@@H](C)N(C)C2)C1 ZINC000110686986 277071950 /nfs/dbraw/zinc/07/19/50/277071950.db2.gz VFHVTTPVQKWQLX-GRYCIOLGSA-N 1 0 255.362 0.899 50 0 CCAARO CC(C)[C@@H](C(=O)N1CCN(C[C@@H](C)O)CC1)[NH+]1CCCC1 ZINC000069876099 277716152 /nfs/dbraw/zinc/71/61/52/277716152.db2.gz VFPXNEVFYQHSEG-CABCVRRESA-N 1 0 297.443 0.632 50 0 CCAARO Cc1noc(C2=CC=CN3C2=NNC32CC[NH2+]CC2)n1 ZINC000072332529 279251428 /nfs/dbraw/zinc/25/14/28/279251428.db2.gz CYLBHKGIZUKEHC-UHFFFAOYSA-N 1 0 272.312 0.587 50 0 CCAARO C[C@H](CNC(=O)N1CCN(C2CC2)CC1)[N@H+](C)C1CC1 ZINC000095351230 279330521 /nfs/dbraw/zinc/33/05/21/279330521.db2.gz ZLAYREXAJNUZRQ-GFCCVEGCSA-N 1 0 280.416 0.959 50 0 CCAARO CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)[C@@H]1CCC[NH2+]C1)CC2 ZINC000161892008 279824485 /nfs/dbraw/zinc/82/44/85/279824485.db2.gz GJPVDTJKWPXDNM-MGPQQGTHSA-N 1 0 296.411 0.765 50 0 CCAARO Cc1[nH][nH]c(=O)c1CC(=O)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000067650202 280191940 /nfs/dbraw/zinc/19/19/40/280191940.db2.gz MYIVUHNOUIPIKW-CQSZACIVSA-N 1 0 278.356 0.568 50 0 CCAARO Cc1cc(NC(=O)[C@@H](C)[NH2+]CCn2cccn2)no1 ZINC000069928953 280612643 /nfs/dbraw/zinc/61/26/43/280612643.db2.gz FBGGKQFLFYHMQC-SNVBAGLBSA-N 1 0 263.301 0.796 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@H]2C)cn1C ZINC000094345655 281986386 /nfs/dbraw/zinc/98/63/86/281986386.db2.gz VDTYMJZPXWTSFJ-PSASIEDQSA-N 1 0 272.374 0.005 50 0 CCAARO CN(C)C(ON1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O)=[N+](C)C ZINC000017723797 289035095 /nfs/dbraw/zinc/03/50/95/289035095.db2.gz GPBNVFDFVXCHMV-DTIDVZRVSA-N 1 0 278.332 0.487 50 0 CCAARO [NH3+]C1(C(=O)N2CCO[C@@H]([C@@H]3CCCO3)C2)CCCC1 ZINC000178195366 303354559 /nfs/dbraw/zinc/35/45/59/303354559.db2.gz WTZMBAUMIAKKDO-NWDGAFQWSA-N 1 0 268.357 0.664 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)N2CCCC[C@H]2CN2CCOCC2)C1 ZINC000299740265 303472456 /nfs/dbraw/zinc/47/24/56/303472456.db2.gz XSKBZVKRRHFRDU-ZNMIVQPWSA-N 1 0 295.427 0.827 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc(Cn2cccn2)o1 ZINC000534580225 328311382 /nfs/dbraw/zinc/31/13/82/328311382.db2.gz IQNBDJXKLGUOGT-AAEUAGOBSA-N 1 0 290.323 0.241 50 0 CCAARO Cc1nn[nH]c1C(=O)N[C@@H](C)C1CC[NH+](C)CC1 ZINC000534580308 328311434 /nfs/dbraw/zinc/31/14/34/328311434.db2.gz BISJQVPIVMGPBQ-QMMMGPOBSA-N 1 0 251.334 0.573 50 0 CCAARO CCn1nc(C)cc1S(=O)(=O)N1CCC[C@H]([NH3+])C1 ZINC000534582615 328312640 /nfs/dbraw/zinc/31/26/40/328312640.db2.gz SAGREDDQRZXHBJ-JTQLQIEISA-N 1 0 272.374 0.323 50 0 CCAARO CCCn1nccc1S(=O)(=O)NC1CC[NH2+]CC1 ZINC000534586760 328315867 /nfs/dbraw/zinc/31/58/67/328315867.db2.gz VHSAUDTXTQSNPA-UHFFFAOYSA-N 1 0 272.374 0.323 50 0 CCAARO C[C@H](CCNC(=O)c1cncc(F)c1)[NH+]1CCN(C)CC1 ZINC000534588172 328316436 /nfs/dbraw/zinc/31/64/36/328316436.db2.gz KCCVDZKFFHCDTR-GFCCVEGCSA-N 1 0 294.374 0.977 50 0 CCAARO Cc1ocnc1C(=O)N[C@H]1COC[C@@H]1[NH+]1CCCCC1 ZINC000534588221 328316511 /nfs/dbraw/zinc/31/65/11/328316511.db2.gz NQKPCAABUIGZMQ-RYUDHWBXSA-N 1 0 279.340 0.966 50 0 CCAARO [NH3+]CC[C@H]1CN(Cc2nc(C(F)(F)F)no2)CCO1 ZINC000534588847 328316793 /nfs/dbraw/zinc/31/67/93/328316793.db2.gz WDMHUYWXHNWUSU-ZETCQYMHSA-N 1 0 280.250 0.638 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)COCC(F)(F)C(F)F)C1 ZINC000534593087 328318911 /nfs/dbraw/zinc/31/89/11/328318911.db2.gz AFHIHQDDMQZJKC-LURJTMIESA-N 1 0 258.215 0.463 50 0 CCAARO C[C@@H](CNS(=O)(=O)C1CC1)[NH2+]CCc1ncc[nH]1 ZINC000534644684 328330335 /nfs/dbraw/zinc/33/03/35/328330335.db2.gz CTQYFBJUITVHSI-VIFPVBQESA-N 1 0 272.374 0.012 50 0 CCAARO CC(C)(C)[N@@H+]1CC[C@@H](CNC(=O)c2cn[nH]n2)C1 ZINC000534634213 328332946 /nfs/dbraw/zinc/33/29/46/328332946.db2.gz MFXBWHLDWMOGJK-VIFPVBQESA-N 1 0 251.334 0.655 50 0 CCAARO CN(C)C(=O)NCC(=O)NCC1(C[NH+]2CCCC2)CC1 ZINC000534634736 328333250 /nfs/dbraw/zinc/33/32/50/328333250.db2.gz RLKWUGDHQRBTFF-UHFFFAOYSA-N 1 0 282.388 0.250 50 0 CCAARO Cc1cc(C)nc(CNC(=O)CN(C)C2CC[NH2+]CC2)n1 ZINC000534637859 328334525 /nfs/dbraw/zinc/33/45/25/328334525.db2.gz LDTKIJMVMOLBKX-UHFFFAOYSA-N 1 0 291.399 0.393 50 0 CCAARO Cc1cccc(Cl)c1S(=O)(=O)N1C[C@@H]([NH3+])[C@H](O)C1 ZINC000534651062 328337031 /nfs/dbraw/zinc/33/70/31/328337031.db2.gz MBKQTJMPMRTOLG-NXEZZACHSA-N 1 0 290.772 0.341 50 0 CCAARO COc1cc2c(cc1CNC(=O)[C@@H]1C=CC[NH2+]1)OCCO2 ZINC000534659547 328342302 /nfs/dbraw/zinc/34/23/02/328342302.db2.gz PGQYPXXEGCMSEI-NSHDSACASA-N 1 0 290.319 0.611 50 0 CCAARO O=S(=O)(CCN1C[C@@H]2[NH2+]CCO[C@H]2C1)c1ccccc1 ZINC000534648013 328343305 /nfs/dbraw/zinc/34/33/05/328343305.db2.gz AHXODRCNAOCUNC-KBPBESRZSA-N 1 0 296.392 0.133 50 0 CCAARO O=S(=O)(N1CCCC1)N1C[C@@H]2CC[C@H]1C[NH2+]C2 ZINC000534673015 328348591 /nfs/dbraw/zinc/34/85/91/328348591.db2.gz RGXCNXASHSHOKN-MNOVXSKESA-N 1 0 259.375 0.011 50 0 CCAARO COCCN(C)CC(=O)NC[C@H]1CC[N@@H+](C2CCCC2)C1 ZINC000534676040 328356046 /nfs/dbraw/zinc/35/60/46/328356046.db2.gz UZXHKCDDAVLVAS-CQSZACIVSA-N 1 0 297.443 0.945 50 0 CCAARO COc1ccnc(CSc2nnc(C[NH3+])n2C)c1OC ZINC000232196789 328449990 /nfs/dbraw/zinc/44/99/90/328449990.db2.gz BOXTVFMGYVWPBP-UHFFFAOYSA-N 1 0 295.368 0.978 50 0 CCAARO CCN(CC)S(=O)(=O)c1ccc2nnn(CC[NH3+])c2c1 ZINC000032918712 326898307 /nfs/dbraw/zinc/89/83/07/326898307.db2.gz USTJDLIQSSWUTP-UHFFFAOYSA-N 1 0 297.384 0.421 50 0 CCAARO O=C(NCCOC[C@H]1CCCO1)[C@@H]1CCC[NH2+]C1 ZINC000155970482 329528359 /nfs/dbraw/zinc/52/83/59/329528359.db2.gz SCYGLBDBWCWMQL-VXGBXAGGSA-N 1 0 256.346 0.298 50 0 CCAARO CCn1c(=O)n(C)nc1C1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000067983424 523111483 /nfs/dbraw/zinc/11/14/83/523111483.db2.gz QMYCIXLYFTZVTD-LBPRGKRZSA-N 1 0 294.399 0.818 50 0 CCAARO C[C@@H]1C[N@H+](C)[C@H](C)[C@@H](C)N1C(=O)c1ccn(C)n1 ZINC000585090162 545102653 /nfs/dbraw/zinc/10/26/53/545102653.db2.gz WQJMBUNHEJJQLR-GMTAPVOTSA-N 1 0 250.346 0.973 50 0 CCAARO COc1ccc2ncn(C[C@@]3(O)CCC[NH2+]C3)c(=O)c2c1 ZINC000670434166 545234703 /nfs/dbraw/zinc/23/47/03/545234703.db2.gz HEVGPOGQXQPDLJ-OAHLLOKOSA-N 1 0 289.335 0.520 50 0 CCAARO CNC(=O)C[C@@H]1CC[N@H+](CCCn2cccn2)C1 ZINC000670444011 545235350 /nfs/dbraw/zinc/23/53/50/545235350.db2.gz ULBVTWNISPOOET-LBPRGKRZSA-N 1 0 250.346 0.731 50 0 CCAARO C[C@H]([NH2+]C[C@H]1CCC=CO1)[C@H]1CN(C)CCN1C ZINC000685945136 545870474 /nfs/dbraw/zinc/87/04/74/545870474.db2.gz XLWOUDLLYZNVMG-BFHYXJOUSA-N 1 0 253.390 0.903 50 0 CCAARO COCCN1C(=O)[C@H]2C[N@H+](Cc3ccccc3)C[C@H]2C1=O ZINC000169751569 581664461 /nfs/dbraw/zinc/66/44/61/581664461.db2.gz AVXZXBAVLYHLFE-OKILXGFUSA-N 1 0 288.347 0.750 50 0 CCAARO CS(=O)(=O)Nc1ccc([C@@H]2CC[C@H]([NH3+])CN2)cc1 ZINC000757211913 581688086 /nfs/dbraw/zinc/68/80/86/581688086.db2.gz KXBQXMYIHZQKFL-JQWIXIFHSA-N 1 0 269.370 0.810 50 0 CCAARO [NH3+][C@@H]1CCCN[C@@H]1[C@H]1CC[C@H](C(F)(F)F)NC1 ZINC000757216172 581699073 /nfs/dbraw/zinc/69/90/73/581699073.db2.gz YFGVXXOHRSIJNX-SGIHWFKDSA-N 1 0 251.296 0.996 50 0 CCAARO CCNC(=O)c1cccc(NC(=O)[C@@H]([NH3+])[C@@H](C)O)c1C ZINC000952965393 615068368 /nfs/dbraw/zinc/06/83/68/615068368.db2.gz GYQRQLMYOCWTTM-SKDRFNHKSA-N 1 0 279.340 0.391 50 0 CCAARO CCOC[C@H]1CCCN1C(=O)CN1CC[NH+](CC)CC1 ZINC000952969776 615319912 /nfs/dbraw/zinc/31/99/12/615319912.db2.gz QGIKLEWRRWNBGI-CQSZACIVSA-N 1 0 283.416 0.651 50 0 CCAARO O=C(COC1CC[NH2+]CC1)N1CCO[C@@H]2CCCC[C@H]21 ZINC000111796386 644166291 /nfs/dbraw/zinc/16/62/91/644166291.db2.gz SGZTWRNAUWVAMP-ZIAGYGMSSA-N 1 0 282.384 0.925 50 0 CCAARO O=C(COC1CC[NH2+]CC1)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000111796390 644166876 /nfs/dbraw/zinc/16/68/76/644166876.db2.gz SGZTWRNAUWVAMP-UONOGXRCSA-N 1 0 282.384 0.925 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](C(=O)NCCc2ncc[nH]2)C1 ZINC000426497529 812839240 /nfs/dbraw/zinc/83/92/40/812839240.db2.gz YAIBAISWYRQAFS-GFCCVEGCSA-N 1 0 280.372 0.427 50 0 CCAARO Cc1nccn1[C@H](C)C(=O)N[C@@H]1CC(=O)N(C)C1 ZINC000032580872 816364038 /nfs/dbraw/zinc/36/40/38/816364038.db2.gz DENOICSLETVTPQ-PSASIEDQSA-N 1 0 250.302 0.099 50 0 CCAARO COCC(=O)N(C1CC[NH2+]CC1)C1CCOCC1 ZINC000169752330 820944139 /nfs/dbraw/zinc/94/41/39/820944139.db2.gz WDTBVNYCUNWRSU-UHFFFAOYSA-N 1 0 256.346 0.392 50 0 CCAARO CCCCS(=O)(=O)N1CCOC[C@H](C[NH+](C)C)C1 ZINC000822880466 821498371 /nfs/dbraw/zinc/49/83/71/821498371.db2.gz SOADNQINTYGNFW-GFCCVEGCSA-N 1 0 278.418 0.626 50 0 CCAARO C[C@H](CS(C)(=O)=O)N1CCC2(CC[N@H+](C)C2)CC1 ZINC000823770106 821536740 /nfs/dbraw/zinc/53/67/40/821536740.db2.gz MXZRHUGUQFZLFA-GFCCVEGCSA-N 1 0 274.430 0.837 50 0 CCAARO COCCC[N@@H+]1CC[C@H](CNC(=O)c2ncc[nH]2)C1 ZINC000824390234 821627298 /nfs/dbraw/zinc/62/72/98/821627298.db2.gz XSCRBTLTCPVRCP-LLVKDONJSA-N 1 0 266.345 0.498 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)c1cnc(N)s1 ZINC000827590619 821682846 /nfs/dbraw/zinc/68/28/46/821682846.db2.gz JQFLMAKQNWUNMG-UHFFFAOYSA-N 1 0 277.353 0.693 50 0 CCAARO COc1nccnc1NCC[N@@H+]1CCC[C@H](CO)C1 ZINC000828711207 821814004 /nfs/dbraw/zinc/81/40/04/821814004.db2.gz QOCSAWOYZRLTIE-NSHDSACASA-N 1 0 266.345 0.601 50 0 CCAARO C[C@H]1CCCC[N@@H+]1CC(=O)NCC1CC[NH+](CCO)CC1 ZINC000828759868 821828272 /nfs/dbraw/zinc/82/82/72/821828272.db2.gz ZLUFWFRHOSYSAS-AWEZNQCLSA-N 1 0 297.443 0.681 50 0 CCAARO CC(C)(CN1CC[C@H](O)[C@@H](O)C1)C[NH+]1CCCC1 ZINC000828895261 821848919 /nfs/dbraw/zinc/84/89/19/821848919.db2.gz QHTQSZWKBDUVPH-STQMWFEESA-N 1 0 256.390 0.536 50 0 CCAARO COCC[N@@H+]1CC[C@H](CN(C)S(=O)(=O)C(C)C)C1 ZINC000952873522 841579240 /nfs/dbraw/zinc/57/92/40/841579240.db2.gz YAOLJGXCCAFEOF-GFCCVEGCSA-N 1 0 278.418 0.625 50 0 CCAARO CC(C)C[N@@H+]1CCC[C@H]1C(=O)N1CC(n2cncn2)C1 ZINC000952876945 841580538 /nfs/dbraw/zinc/58/05/38/841580538.db2.gz IVQZBNDTZBPNJD-ZDUSSCGKSA-N 1 0 277.372 0.782 50 0 CCAARO C[NH2+]C[C@@H](O)[C@@H](C)C(=O)N(C)CCOc1ccccc1F ZINC000952883517 841588983 /nfs/dbraw/zinc/58/89/83/841588983.db2.gz MXBQSRUYMBQXSD-DGCLKSJQSA-N 1 0 298.358 0.879 50 0 CCAARO O=C(Cc1cn2ccsc2n1)N[C@@H]1CC[NH2+]C1 ZINC000126719074 901227796 /nfs/dbraw/zinc/22/77/96/901227796.db2.gz XCHAZQWTRLVUCC-MRVPVSSYSA-N 1 0 250.327 0.416 50 0 CCAARO C[C@@H]([NH2+]CC(=O)N1CCOCC1)C1CCOCC1 ZINC000096492037 230382999 /nfs/dbraw/zinc/38/29/99/230382999.db2.gz KHFROWFDPSPKQG-LLVKDONJSA-N 1 0 256.346 0.250 50 0 CCAARO COc1cccn(CC(=O)N(C)C2CC[NH2+]CC2)c1=O ZINC000095525828 185003480 /nfs/dbraw/zinc/00/34/80/185003480.db2.gz IUKMXXOERCFUJL-UHFFFAOYSA-N 1 0 279.340 0.067 50 0 CCAARO CCNC(=O)[C@H](C)[NH2+]C1CCN(C(=O)OCC)CC1 ZINC000095620305 185016649 /nfs/dbraw/zinc/01/66/49/185016649.db2.gz JWEBFDQDSDTTMY-JTQLQIEISA-N 1 0 271.361 0.722 50 0 CCAARO CC[N@@H+]1CC[C@@H](N(C)c2cnn(C)c(=O)c2Cl)C1 ZINC000095959054 185043435 /nfs/dbraw/zinc/04/34/35/185043435.db2.gz GXVNMFVZCYQJKD-SECBINFHSA-N 1 0 270.764 0.964 50 0 CCAARO COC(=O)[C@@H]1C[C@H](O)CN1CC[C@H]1CCC[N@@H+]1C ZINC000125395277 187183177 /nfs/dbraw/zinc/18/31/77/187183177.db2.gz CIHCHNYUHYIZCW-WOPDTQHZSA-N 1 0 256.346 0.079 50 0 CCAARO COC(=O)[C@@H](O)C1CC[NH+](CCn2cccn2)CC1 ZINC000095432418 349610373 /nfs/dbraw/zinc/61/03/73/349610373.db2.gz HCIXEVFCDRBWPV-LBPRGKRZSA-N 1 0 267.329 0.129 50 0 CCAARO C[C@@H]1[C@H](C)N(C(=O)Cn2ccccc2=O)CC[N@H+]1C ZINC000095983385 349615790 /nfs/dbraw/zinc/61/57/90/349615790.db2.gz YMGIWLUTBWDLPD-NEPJUHHUSA-N 1 0 263.341 0.399 50 0 CCAARO C[C@@H]1[C@@H](C)[N@H+](C)CCN1C(=O)Cn1ccccc1=O ZINC000095983387 349616718 /nfs/dbraw/zinc/61/67/18/349616718.db2.gz YMGIWLUTBWDLPD-VXGBXAGGSA-N 1 0 263.341 0.399 50 0 CCAARO O=C(N[C@@H]1CC[NH2+]C1)c1coc(CN2CCOCC2)c1 ZINC000097468230 349641500 /nfs/dbraw/zinc/64/15/00/349641500.db2.gz YXPYJNQWXUYMOY-GFCCVEGCSA-N 1 0 279.340 0.204 50 0 CCAARO CN(C(=O)c1nn(C)cc1Cl)[C@H]1CC[N@H+](C)C1 ZINC000097323864 349637654 /nfs/dbraw/zinc/63/76/54/349637654.db2.gz NLQHHBNEXUHTGC-QMMMGPOBSA-N 1 0 256.737 0.850 50 0 CCAARO COCC(=O)N1C[C@H](C[NH+](C)C)C2(C1)CCOCC2 ZINC000097942791 349650187 /nfs/dbraw/zinc/65/01/87/349650187.db2.gz GXRHUOIAZDXZKF-LBPRGKRZSA-N 1 0 270.373 0.450 50 0 CCAARO COCc1ccc(C(=O)N2C[C@H]3C[NH2+]C[C@H]3C2)o1 ZINC000097631993 349644320 /nfs/dbraw/zinc/64/43/20/349644320.db2.gz JZQXOYTXOUXVBM-AOOOYVTPSA-N 1 0 250.298 0.717 50 0 CCAARO CC[NH+](CC)[C@@H]1CCN(C(=O)CCc2nncn2C)C1 ZINC000097642057 349645623 /nfs/dbraw/zinc/64/56/23/349645623.db2.gz SCMOFWMKXQRMGA-GFCCVEGCSA-N 1 0 279.388 0.690 50 0 CCAARO COc1ccccc1-n1nncc1CN1CC[NH2+]CC1 ZINC000098211135 349654536 /nfs/dbraw/zinc/65/45/36/349654536.db2.gz RSXUVMGGTWZVRQ-UHFFFAOYSA-N 1 0 273.340 0.681 50 0 CCAARO Cc1ccccc1CC(=O)N1C[C@@H](CO)[C@H]([NH+](C)C)C1 ZINC000253414964 352534492 /nfs/dbraw/zinc/53/44/92/352534492.db2.gz ZFGYSBRWOMFFGN-LSDHHAIUSA-N 1 0 276.380 0.918 50 0 CCAARO CCOC(=O)[C@@]12CNC(=O)[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000601014160 362129557 /nfs/dbraw/zinc/12/95/57/362129557.db2.gz AEIQIDJIDDKKDS-XJKSGUPXSA-N 1 0 288.347 0.798 50 0 CCAARO CCC1(C(=O)N2CCN([C@@H]3CC[NH2+]C3)CC2)CC1 ZINC000261577464 282320383 /nfs/dbraw/zinc/32/03/83/282320383.db2.gz OJZREICKYWNVBF-GFCCVEGCSA-N 1 0 251.374 0.683 50 0 CCAARO Cn1cc([C@]2(C)CN(C(=O)[C@@H]([NH3+])C(C)(C)C)CCO2)cn1 ZINC000119399454 349934474 /nfs/dbraw/zinc/93/44/74/349934474.db2.gz NSTGRYUBNGWQRV-DOMZBBRYSA-N 1 0 294.399 0.868 50 0 CCAARO CCn1nccc1S(=O)(=O)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000367473094 232356984 /nfs/dbraw/zinc/35/69/84/232356984.db2.gz AVRRBLCJWVLFTJ-CYBMUJFWSA-N 1 0 298.412 0.667 50 0 CCAARO CC[C@@H](C(N)=O)N1CCN(C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1 ZINC000119751079 349952254 /nfs/dbraw/zinc/95/22/54/349952254.db2.gz LLVUMWWIXWIVBW-IXXDHKBRSA-N 1 0 294.443 0.493 50 0 CCAARO CCOCC(=O)N1CCC(C[N@@H+]2CCN(C)C[C@@H]2C)CC1 ZINC000085468075 179073478 /nfs/dbraw/zinc/07/34/78/179073478.db2.gz DXLBWPKWBLQOKW-AWEZNQCLSA-N 1 0 297.443 0.897 50 0 CCAARO O=S(=O)(c1ccc(F)cc1)N1CCC[NH2+]CC1 ZINC000004219037 347991010 /nfs/dbraw/zinc/99/10/10/347991010.db2.gz YRDIFWYHRMGHLI-UHFFFAOYSA-N 1 0 258.318 0.810 50 0 CCAARO COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H]([NH3+])C(C)C ZINC000004578636 347998425 /nfs/dbraw/zinc/99/84/25/347998425.db2.gz JHHYFVNEIHPLBN-QWHCGFSZSA-N 1 0 294.351 0.576 50 0 CCAARO O=C(C1CCCC1)N1CC[C@]2(O)CC[NH2+]C[C@H]2C1 ZINC000253495497 352536558 /nfs/dbraw/zinc/53/65/58/352536558.db2.gz GUHWKEHXYBHXIT-GXTWGEPZSA-N 1 0 252.358 0.750 50 0 CCAARO Cc1ccc(OC[C@@H](O)C[NH+](CCO)CCO)cc1 ZINC000003154230 347977745 /nfs/dbraw/zinc/97/77/45/347977745.db2.gz KOTJUALWZVLAGZ-ZDUSSCGKSA-N 1 0 269.341 0.021 50 0 CCAARO OCC[NH+](CCO)C[C@@H](O)COc1ccc(Cl)cc1 ZINC000003156015 347977842 /nfs/dbraw/zinc/97/78/42/347977842.db2.gz YPCVVPQDVRFLMB-GFCCVEGCSA-N 1 0 289.759 0.366 50 0 CCAARO COC(=O)c1cc(CN2CC[NH+](C)CC2)ccc1O ZINC000019590066 348065508 /nfs/dbraw/zinc/06/55/08/348065508.db2.gz NQOMEZKYNGQLCU-UHFFFAOYSA-N 1 0 264.325 0.926 50 0 CCAARO Cn1nc(C(=O)NCc2ccccc2)c2c1CC[NH2+]C2 ZINC000019681652 348067382 /nfs/dbraw/zinc/06/73/82/348067382.db2.gz XXNLYRKHCSNZTA-UHFFFAOYSA-N 1 0 270.336 0.996 50 0 CCAARO CN(CCc1cn[nH]c1)C(=O)C[NH+]1CCCCC1 ZINC000019720396 348068007 /nfs/dbraw/zinc/06/80/07/348068007.db2.gz FFQLGZJWOVUECF-UHFFFAOYSA-N 1 0 250.346 0.897 50 0 CCAARO Cn1cc(CCC[NH+]2CCN(c3ncccn3)CC2)cn1 ZINC000020500563 348077612 /nfs/dbraw/zinc/07/76/12/348077612.db2.gz ZKMCNOHICCANTG-UHFFFAOYSA-N 1 0 286.383 0.965 50 0 CCAARO O=S(=O)(N[C@H]1CCC[NH2+]C1)c1cccc(F)c1 ZINC000019279710 348058845 /nfs/dbraw/zinc/05/88/45/348058845.db2.gz GNENRVSFKFTRMK-JTQLQIEISA-N 1 0 258.318 0.856 50 0 CCAARO CN(C)C(=O)[C@H]1CCC[N@@H+]1Cc1ccc(C(N)=O)cc1 ZINC000027567332 348100608 /nfs/dbraw/zinc/10/06/08/348100608.db2.gz VVVJJZBMLKHQKY-CYBMUJFWSA-N 1 0 275.352 0.838 50 0 CCAARO Cc1cc(F)ccc1S(=O)(=O)N[C@H]1CC[NH2+]C1 ZINC000036284451 348163760 /nfs/dbraw/zinc/16/37/60/348163760.db2.gz OKXKOKABFVEGBJ-JTQLQIEISA-N 1 0 258.318 0.774 50 0 CCAARO Cn1cc(C[NH2+][C@H]2CCCN(c3ncccn3)C2)cn1 ZINC000037090064 348184544 /nfs/dbraw/zinc/18/45/44/348184544.db2.gz INYPSZVIQHCQAX-ZDUSSCGKSA-N 1 0 272.356 0.969 50 0 CCAARO COCC[N@H+](C)CCCNC(=O)c1cnccn1 ZINC000041950978 348262229 /nfs/dbraw/zinc/26/22/29/348262229.db2.gz CWDWXDGLHLOSME-UHFFFAOYSA-N 1 0 252.318 0.175 50 0 CCAARO [NH3+]C[C@@H]1CN(S(=O)(=O)c2cc(F)ccc2F)CCO1 ZINC000041161977 348249449 /nfs/dbraw/zinc/24/94/49/348249449.db2.gz NFEABHWVDRGYNH-SECBINFHSA-N 1 0 292.307 0.313 50 0 CCAARO Cc1cc(C(=O)NCC(C)(C)N2CC[NH+](C)CC2)on1 ZINC000042541853 348284973 /nfs/dbraw/zinc/28/49/73/348284973.db2.gz VSMWJIRBMCIRIM-UHFFFAOYSA-N 1 0 280.372 0.739 50 0 CCAARO CCOC(=O)[C@@H]1CCC[N@H+](C[C@H](O)Cn2cccn2)C1 ZINC000044974422 348331447 /nfs/dbraw/zinc/33/14/47/348331447.db2.gz WGBARWOESWCSHJ-OLZOCXBDSA-N 1 0 281.356 0.519 50 0 CCAARO CC(C)[NH+](CCNS(=O)(=O)c1cnn(C)c1)C(C)C ZINC000046034120 348347211 /nfs/dbraw/zinc/34/72/11/348347211.db2.gz GDIFEKMMIYELPK-UHFFFAOYSA-N 1 0 288.417 0.817 50 0 CCAARO CS(=O)(=O)N1CC[NH+](C[C@@H]2CC=CCC2)CC1 ZINC000049573757 348457149 /nfs/dbraw/zinc/45/71/49/348457149.db2.gz BHIAJEOAWYMVLY-GFCCVEGCSA-N 1 0 258.387 0.920 50 0 CCAARO [NH3+][C@H]1CCN(S(=O)(=O)c2cc(F)ccc2F)C1 ZINC000050241797 348471390 /nfs/dbraw/zinc/47/13/90/348471390.db2.gz ZJBYPZOVFYWYCJ-QMMMGPOBSA-N 1 0 262.281 0.687 50 0 CCAARO [NH3+][C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1 ZINC000050241752 348471477 /nfs/dbraw/zinc/47/14/77/348471477.db2.gz NUJYQWQEEOZJJA-VIFPVBQESA-N 1 0 284.337 0.180 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)Cc1cccc(Cl)c1 ZINC000052945267 348517800 /nfs/dbraw/zinc/51/78/00/348517800.db2.gz HULJIRPVJCSRKZ-RYUDHWBXSA-N 1 0 268.744 0.986 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)NC[C@@H]1CCC[NH2+]1 ZINC000053254621 348523595 /nfs/dbraw/zinc/52/35/95/348523595.db2.gz VAQZRAIAVAXIIT-VIFPVBQESA-N 1 0 258.347 0.057 50 0 CCAARO O=S(=O)(NC[C@@H]1CCC[NH2+]1)N1CCc2ccccc2C1 ZINC000053254843 348523831 /nfs/dbraw/zinc/52/38/31/348523831.db2.gz XDKAIMUPUUTENR-AWEZNQCLSA-N 1 0 295.408 0.631 50 0 CCAARO Cn1cnnc1CNC(=O)[C@H](C[NH3+])c1ccccc1 ZINC000061612278 348656668 /nfs/dbraw/zinc/65/66/68/348656668.db2.gz FGBYTFKIVTZEFH-LLVKDONJSA-N 1 0 259.313 0.174 50 0 CCAARO Cc1cnc(C(=O)NC[C@H]2C[N@@H+]3CCC[C@H]3CO2)cn1 ZINC000061650311 348657635 /nfs/dbraw/zinc/65/76/35/348657635.db2.gz YHGMGMOGDZUIBG-RYUDHWBXSA-N 1 0 276.340 0.378 50 0 CCAARO O=C(NC[C@@H]1C[N@@H+]2CCC[C@H]2CO1)c1ccccn1 ZINC000061650421 348657711 /nfs/dbraw/zinc/65/77/11/348657711.db2.gz ROZUEPKSVFPYDU-NWDGAFQWSA-N 1 0 261.325 0.675 50 0 CCAARO Cn1cc(CC[NH2+]C[C@H]2CNc3ccnn3C2)cn1 ZINC000058294391 348624520 /nfs/dbraw/zinc/62/45/20/348624520.db2.gz ITKLLGKXMVCCBQ-LBPRGKRZSA-N 1 0 260.345 0.491 50 0 CCAARO Cc1cccc(OCC[N@@H+](C)C[C@H](O)CO)c1C ZINC000065387185 348712976 /nfs/dbraw/zinc/71/29/76/348712976.db2.gz XQDSKBCDYYTYRP-ZDUSSCGKSA-N 1 0 253.342 0.967 50 0 CCAARO [NH3+]CCNC(=O)[C@@H]1CCCN(c2nc3ccccc3[nH]2)C1 ZINC000063180608 348681259 /nfs/dbraw/zinc/68/12/59/348681259.db2.gz KDGUECPYBKJPRV-LLVKDONJSA-N 1 0 287.367 0.854 50 0 CCAARO Cc1ccc(-n2cc(C(=O)NCC[NH+](C)C)nn2)cc1 ZINC000067261848 348769653 /nfs/dbraw/zinc/76/96/53/348769653.db2.gz SBGRMBYFFGXZRY-UHFFFAOYSA-N 1 0 273.340 0.867 50 0 CCAARO CCOc1ccccc1C(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)NC ZINC000067434137 348773733 /nfs/dbraw/zinc/77/37/33/348773733.db2.gz QUWLIHPSHCUXLV-JQWIXIFHSA-N 1 0 291.351 0.373 50 0 CCAARO O=C1NC(=O)[C@](Cc2ccc(F)cc2)(C2CC[NH2+]CC2)N1 ZINC000067714355 348782298 /nfs/dbraw/zinc/78/22/98/348782298.db2.gz KXAJDLALJZIERU-HNNXBMFYSA-N 1 0 291.326 0.946 50 0 CCAARO COCCN1CCC[C@](O)(C[NH2+]Cc2cccs2)C1=O ZINC000067803075 348785094 /nfs/dbraw/zinc/78/50/94/348785094.db2.gz AORIPGLJFRODRK-AWEZNQCLSA-N 1 0 298.408 0.838 50 0 CCAARO COC[C@@H]1CCCN1c1cc(CC[NH3+])nc(C)n1 ZINC000067921900 348790580 /nfs/dbraw/zinc/79/05/80/348790580.db2.gz ODRWFVXEPRBGEZ-LBPRGKRZSA-N 1 0 250.346 0.901 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]CC(=O)Nc2cc(C)nn2C)c1 ZINC000069517962 348850362 /nfs/dbraw/zinc/85/03/62/348850362.db2.gz CFQLDQSNYIOUSU-GFCCVEGCSA-N 1 0 290.371 0.850 50 0 CCAARO C[C@H]([NH2+]CCN1C[C@@H](C)O[C@H](C)C1)C(=O)N1CCCC1 ZINC000069513633 348850558 /nfs/dbraw/zinc/85/05/58/348850558.db2.gz VBOGQKHYMPBJFN-MCIONIFRSA-N 1 0 283.416 0.696 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]CCC(=O)N2CCOCC2)c1 ZINC000069534902 348851074 /nfs/dbraw/zinc/85/10/74/348851074.db2.gz VCBFHTWMGSWGKU-CYBMUJFWSA-N 1 0 280.372 0.419 50 0 CCAARO Cc1noc(CN(C)CC2CC[NH+](CCO)CC2)n1 ZINC000069628648 348855212 /nfs/dbraw/zinc/85/52/12/348855212.db2.gz AHAUSWWHAHWPIV-UHFFFAOYSA-N 1 0 268.361 0.514 50 0 CCAARO C[NH+]1CCN(c2ccccc2CNS(C)(=O)=O)CC1 ZINC000069631858 348856562 /nfs/dbraw/zinc/85/65/62/348856562.db2.gz HXBHCMFCUNMKBB-UHFFFAOYSA-N 1 0 283.397 0.488 50 0 CCAARO C[NH+](C)C[C@H]1CN(Cc2nnc(C3CC3)o2)CCO1 ZINC000069739521 348859943 /nfs/dbraw/zinc/85/99/43/348859943.db2.gz LHBOLUZKBAQBJD-NSHDSACASA-N 1 0 266.345 0.709 50 0 CCAARO C[NH+](C)C[C@H]1CN(Cc2nnsc2Cl)CCO1 ZINC000069976271 348868673 /nfs/dbraw/zinc/86/86/73/348868673.db2.gz YOKHPMFUMVKSQY-QMMMGPOBSA-N 1 0 276.793 0.954 50 0 CCAARO CCNC(=O)NC(=O)CN1CCC[N@H+](CC(C)C)CC1 ZINC000070038184 348870119 /nfs/dbraw/zinc/87/01/19/348870119.db2.gz SGJCJCQDSQCULA-UHFFFAOYSA-N 1 0 284.404 0.496 50 0 CCAARO C[N@H+](CCNS(C)(=O)=O)CCc1ccncc1 ZINC000071904674 348912726 /nfs/dbraw/zinc/91/27/26/348912726.db2.gz FPRSTJHRDJLDRU-UHFFFAOYSA-N 1 0 257.359 0.105 50 0 CCAARO O=c1cc(C[N@@H+]2C[C@H]3[C@@H](C2)C2CCC3CC2)[nH]c(=O)[nH]1 ZINC000072133037 348915852 /nfs/dbraw/zinc/91/58/52/348915852.db2.gz ZLWXLBFTWLELPU-UZIHZSBWSA-N 1 0 275.352 0.931 50 0 CCAARO O=C(COCC1CC1)N1CC[NH+]([C@H]2CCC[C@@H]2O)CC1 ZINC000072269408 348918276 /nfs/dbraw/zinc/91/82/76/348918276.db2.gz DCKDNIOLDRPWGG-KBPBESRZSA-N 1 0 282.384 0.471 50 0 CCAARO Cc1nnc([C@H]2CN(C(=O)C[N@@H+](C)C3CC3)CCO2)[nH]1 ZINC000072300376 348920244 /nfs/dbraw/zinc/92/02/44/348920244.db2.gz ATXINCWCEIJOAO-LLVKDONJSA-N 1 0 279.344 0.107 50 0 CCAARO C[C@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1cccn1C ZINC000072300561 348920495 /nfs/dbraw/zinc/92/04/95/348920495.db2.gz PCBRPCYPVJXVPI-AAEUAGOBSA-N 1 0 285.413 0.785 50 0 CCAARO Cc1cccn2c(CC(=O)N[C@H]3CC[C@H]3[NH3+])cnc12 ZINC000072477291 348921791 /nfs/dbraw/zinc/92/17/91/348921791.db2.gz ONVMVNWVUHWKRY-NEPJUHHUSA-N 1 0 258.325 0.791 50 0 CCAARO O=C(CC[NH2+][C@@H]1CCc2ncnn2C1)NC1CCCC1 ZINC000075603506 349040639 /nfs/dbraw/zinc/04/06/39/349040639.db2.gz DYWQRPSBVDYWIJ-GFCCVEGCSA-N 1 0 277.372 0.631 50 0 CCAARO CC[C@@H](O)C[N@@H+]1CCC[C@@H](N(C)S(C)(=O)=O)C1 ZINC000075768206 349050536 /nfs/dbraw/zinc/05/05/36/349050536.db2.gz WPLVNLLGTIVAQS-GHMZBOCLSA-N 1 0 264.391 0.113 50 0 CCAARO CCN1CCO[C@H](C(=O)N[C@@H]2CC[N@H+](CC3CC3)C2)C1 ZINC000076092823 349069264 /nfs/dbraw/zinc/06/92/64/349069264.db2.gz IWDZGRNFMZPJEF-KGLIPLIRSA-N 1 0 281.400 0.308 50 0 CCAARO C[C@]1(C(=O)N2CCN(Cc3cccnc3)CC2)CCC[NH2+]1 ZINC000079517826 349181579 /nfs/dbraw/zinc/18/15/79/349181579.db2.gz JRNMJTIKOKIPKM-MRXNPFEDSA-N 1 0 288.395 0.868 50 0 CCAARO Cc1cn(CC[NH2+][C@@H]2CCOC3(CCOCC3)C2)nn1 ZINC000082096595 349291178 /nfs/dbraw/zinc/29/11/78/349291178.db2.gz JYOLEYWKNBQSBK-CYBMUJFWSA-N 1 0 280.372 0.904 50 0 CCAARO CN(C)S(=O)(=O)N(CC[NH+](C)C)Cc1cccs1 ZINC000084043088 349313343 /nfs/dbraw/zinc/31/33/43/349313343.db2.gz LTGQEFGZAGOVNL-UHFFFAOYSA-N 1 0 291.442 0.918 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2cnn(C)c2)CC1 ZINC000089755223 349406141 /nfs/dbraw/zinc/40/61/41/349406141.db2.gz MLACRLKBLDIFOW-UHFFFAOYSA-N 1 0 280.372 0.508 50 0 CCAARO COCC[C@]1(CO)CCC[N@H+](CCCn2cnnn2)C1 ZINC000091526483 180178955 /nfs/dbraw/zinc/17/89/55/180178955.db2.gz WNRPVWDPBWQWMP-CYBMUJFWSA-N 1 0 283.376 0.174 50 0 CCAARO C[N@H+](CCO)C[C@@H]1CN(Cc2ccccn2)C[C@@H]1CO ZINC000091818982 180262916 /nfs/dbraw/zinc/26/29/16/180262916.db2.gz BRQTYNZCLNOQTG-ZIAGYGMSSA-N 1 0 279.384 0.046 50 0 CCAARO CC(C)Oc1ccccc1CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000151036348 350490057 /nfs/dbraw/zinc/49/00/57/350490057.db2.gz PPIRPWOCNGFVSA-OLZOCXBDSA-N 1 0 278.352 0.813 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)C2([NH3+])Cc3ccccc3C2)C1 ZINC000157906032 350651027 /nfs/dbraw/zinc/65/10/27/350651027.db2.gz BGOQEAHHYLRJNW-ZDUSSCGKSA-N 1 0 259.353 0.432 50 0 CCAARO Cc1noc(CN2CCN(C(=O)[C@H]3CCC[NH2+]C3)CC2)n1 ZINC000164364022 350778116 /nfs/dbraw/zinc/77/81/16/350778116.db2.gz OZELMHSDWLPQSM-LBPRGKRZSA-N 1 0 293.371 0.022 50 0 CCAARO Cn1nc(-c2nncn2CC2CC2)c2c1CC[NH2+]C2 ZINC000169676456 350838469 /nfs/dbraw/zinc/83/84/69/350838469.db2.gz JNHILWLZDFMZLC-UHFFFAOYSA-N 1 0 258.329 0.734 50 0 CCAARO Cc1ncccc1C(=O)N1C[C@@H](CO)C2(C1)CC[NH2+]CC2 ZINC000169782149 350839063 /nfs/dbraw/zinc/83/90/63/350839063.db2.gz ZBAAJKKINBXTPY-ZDUSSCGKSA-N 1 0 289.379 0.824 50 0 CCAARO O=C(NCCc1ccncc1)[C@H]1C[NH2+]CC12CCOCC2 ZINC000169792240 350840476 /nfs/dbraw/zinc/84/04/76/350840476.db2.gz PHCXCNXTPUBTCB-CQSZACIVSA-N 1 0 289.379 0.757 50 0 CCAARO O=C(NCC1CC1)c1cn(CC[C@H]2CCCC[NH2+]2)nn1 ZINC000169793081 350840844 /nfs/dbraw/zinc/84/08/44/350840844.db2.gz BQCYQYJJVLUIPG-GFCCVEGCSA-N 1 0 277.372 0.950 50 0 CCAARO Cn1cc(S(=O)(=O)N[C@@H]2CCC[C@@H]2C[NH3+])nc1Cl ZINC000170684818 350852678 /nfs/dbraw/zinc/85/26/78/350852678.db2.gz KKHORIGWHQUWRL-HTQZYQBOSA-N 1 0 292.792 0.479 50 0 CCAARO C[N@H+](CCCO)C[C@]1(O)CCN(Cc2ccccc2)C1 ZINC000188282102 351585767 /nfs/dbraw/zinc/58/57/67/351585767.db2.gz OCIJIXBFAHZZNT-MRXNPFEDSA-N 1 0 278.396 0.938 50 0 CCAARO CCN1CN(CCCN2CC[NH+](C(C)C)CC2)CC1=O ZINC000192847624 351801273 /nfs/dbraw/zinc/80/12/73/351801273.db2.gz FNHHYKDUXPRUDX-UHFFFAOYSA-N 1 0 282.432 0.524 50 0 CCAARO C[C@@H]1C[NH+](CCCNC(=O)c2cn[nH]c2)C[C@@H](C)O1 ZINC000192903994 351803058 /nfs/dbraw/zinc/80/30/58/351803058.db2.gz JOGXGIBJDBUVCM-GHMZBOCLSA-N 1 0 266.345 0.639 50 0 CCAARO CC(C)(C[NH3+])NS(=O)(=O)c1cnn(-c2ccccc2)c1 ZINC000123742447 187107430 /nfs/dbraw/zinc/10/74/30/187107430.db2.gz YTTHIFGEHMAODA-UHFFFAOYSA-N 1 0 294.380 0.888 50 0 CCAARO COC[C@H](O)C[N@H+](C)C[C@@H](O)c1cccc(F)c1 ZINC000195530859 351918263 /nfs/dbraw/zinc/91/82/63/351918263.db2.gz QYRDPUZFLMJLPS-CHWSQXEVSA-N 1 0 257.305 0.798 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)C[C@@H](C)c1c(C)noc1C ZINC000195553968 351918701 /nfs/dbraw/zinc/91/87/01/351918701.db2.gz GDAKCPFNWVSDNX-FXAINCCUSA-N 1 0 281.356 0.888 50 0 CCAARO C[NH2+]C[C@H]1CCCN1S(=O)(=O)c1ccccn1 ZINC000195555321 351919551 /nfs/dbraw/zinc/91/95/51/351919551.db2.gz WXSJIOQOXQOWDW-SNVBAGLBSA-N 1 0 255.343 0.454 50 0 CCAARO CCn1ncnc1CN1CCC([N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000215215675 351935063 /nfs/dbraw/zinc/93/50/63/351935063.db2.gz FXHXTXWFBKGYBO-CQSZACIVSA-N 1 0 293.415 0.719 50 0 CCAARO CC[N@H+](Cc1ccc(-c2nn[nH]n2)cc1)[C@H]1COC[C@@H]1O ZINC000215408785 351935581 /nfs/dbraw/zinc/93/55/81/351935581.db2.gz PSUCCXPWPYORTH-STQMWFEESA-N 1 0 289.339 0.448 50 0 CCAARO Cc1noc(CNC(=O)[C@@H]2CCc3nc[nH]c3C2)n1 ZINC000225511597 352007737 /nfs/dbraw/zinc/00/77/37/352007737.db2.gz BQJIRALDWQSXMZ-MRVPVSSYSA-N 1 0 261.285 0.522 50 0 CCAARO CN(CCC[NH+]1CCCC1)C(=O)N[C@H]1CC[S@](=O)C1 ZINC000225582432 352009030 /nfs/dbraw/zinc/00/90/30/352009030.db2.gz OXTUAHMZFHZBKD-BUXKBTBVSA-N 1 0 287.429 0.635 50 0 CCAARO C[NH2+]CC(=O)N1CCC(N(C)CC(F)(F)F)CC1 ZINC000225635554 352010018 /nfs/dbraw/zinc/01/00/18/352010018.db2.gz SFVINMDMQIXWEY-UHFFFAOYSA-N 1 0 267.295 0.691 50 0 CCAARO Nc1nc(C2CC([NH3+])C2)cc(N2CCC(O)CC2)n1 ZINC000218798486 351961846 /nfs/dbraw/zinc/96/18/46/351961846.db2.gz PKIUWQFRVVTQEA-UHFFFAOYSA-N 1 0 263.345 0.225 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1cc(C2CC2)n[nH]1 ZINC000220358785 351972827 /nfs/dbraw/zinc/97/28/27/351972827.db2.gz CSMWGNJMCPASLZ-GJQVQUKXSA-N 1 0 290.367 0.734 50 0 CCAARO O=C(C[NH+]1CCCCCCC1)NCCc1noc(CO)n1 ZINC000220697913 351974917 /nfs/dbraw/zinc/97/49/17/351974917.db2.gz XUIIMCVVIROAHQ-UHFFFAOYSA-N 1 0 296.371 0.487 50 0 CCAARO Cc1cnn(C[C@@H]2CCC[N@@H+]2C[C@@H](O)Cn2cccn2)c1 ZINC000229533356 352092424 /nfs/dbraw/zinc/09/24/24/352092424.db2.gz CWUCRLACRHTBTM-LSDHHAIUSA-N 1 0 289.383 0.914 50 0 CCAARO O=C(CCCOc1ccccc1)NC[C@]1(O)CC[NH2+]C1 ZINC000244882511 352315184 /nfs/dbraw/zinc/31/51/84/352315184.db2.gz XTGWNTRIXHVWBI-HNNXBMFYSA-N 1 0 278.352 0.686 50 0 CCAARO O=C(c1ccc(-n2cncn2)c(F)c1)N1CCC[NH2+]CC1 ZINC000237908790 352289154 /nfs/dbraw/zinc/28/91/54/352289154.db2.gz OERHFZAGXVILSL-UHFFFAOYSA-N 1 0 289.314 0.842 50 0 CCAARO CCS(=O)(=O)NCCC[N@@H+]1CC[C@H](C)C[C@H]1[C@@H](C)O ZINC000241897190 352306353 /nfs/dbraw/zinc/30/63/53/352306353.db2.gz TWKLKBIKAQKUEI-XQQFMLRXSA-N 1 0 292.445 0.797 50 0 CCAARO CS(=O)(=O)N1CCCN(C[C@@H](O)c2ccccc2)CC1 ZINC000244659768 352310487 /nfs/dbraw/zinc/31/04/87/352310487.db2.gz HIJNFFJMWMCYPV-CQSZACIVSA-N 1 0 298.408 0.687 50 0 CCAARO Cn1ccnc1C(=O)N[C@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1 ZINC000244673848 352311001 /nfs/dbraw/zinc/31/10/01/352311001.db2.gz HWRAHIZRQMIBQK-AVGNSLFASA-N 1 0 292.383 0.289 50 0 CCAARO CCCn1ccnc1CNC(=O)CN1CC[C@H]([NH+](C)C)C1 ZINC000244715851 352311684 /nfs/dbraw/zinc/31/16/84/352311684.db2.gz LDPOVCSFMNBLGR-ZDUSSCGKSA-N 1 0 293.415 0.545 50 0 CCAARO COCC[N@@H+]1CC[C@@H](C(=O)NCc2c(C)n[nH]c2C)C1 ZINC000244734543 352312296 /nfs/dbraw/zinc/31/22/96/352312296.db2.gz NHOPKXPAASGOLJ-GFCCVEGCSA-N 1 0 280.372 0.611 50 0 CCAARO CC[N@H+](C1CN(C(=O)c2cnccn2)C1)C1CCOCC1 ZINC000257183308 352549045 /nfs/dbraw/zinc/54/90/45/352549045.db2.gz RHJGKVDSZAQPLB-UHFFFAOYSA-N 1 0 290.367 0.802 50 0 CCAARO O=C1CN([C@H]2Cc3ccccc3[C@@H]2O)CCN1C1CC1 ZINC000252498296 352517474 /nfs/dbraw/zinc/51/74/74/352517474.db2.gz QXTGBPLOLHWMSA-HOCLYGCPSA-N 1 0 272.348 0.951 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)[C@@H]1C[C@@H](C)O[C@@H](C)C1 ZINC000252584765 352520004 /nfs/dbraw/zinc/52/00/04/352520004.db2.gz CSKPBUXECMEBGB-OSUNSFLBSA-N 1 0 256.346 0.293 50 0 CCAARO COCC[N@@H+]1CC[C@@H](NC(=O)NCc2ccoc2)C1 ZINC000265501191 352642783 /nfs/dbraw/zinc/64/27/83/352642783.db2.gz DBLRXDMOCLLYND-GFCCVEGCSA-N 1 0 267.329 0.800 50 0 CCAARO Cc1ccc([C@H](O)CNC(=O)[C@H]2C[NH2+]CCO2)cc1 ZINC000151916621 187985798 /nfs/dbraw/zinc/98/57/98/187985798.db2.gz ZKNXHJSSIKRPGS-CHWSQXEVSA-N 1 0 264.325 0.133 50 0 CCAARO CO[C@@H](C)c1noc(CCC(=O)N2C[C@@H](C)[NH2+][C@@H](C)C2)n1 ZINC000299740375 354042686 /nfs/dbraw/zinc/04/26/86/354042686.db2.gz YZWGAJOJWVYIGA-AXFHLTTASA-N 1 0 296.371 0.918 50 0 CCAARO O=C(NCCc1c(F)cccc1F)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299749601 354045503 /nfs/dbraw/zinc/04/55/03/354045503.db2.gz KYVAGKRTVPLVOB-PELKAZGASA-N 1 0 270.279 0.346 50 0 CCAARO O=C(NCc1ccc2c(c1)CCC2)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000299753118 354046648 /nfs/dbraw/zinc/04/66/48/354046648.db2.gz WWVXUHVHNKIMBG-ZIAGYGMSSA-N 1 0 260.337 0.514 50 0 CCAARO CCCS(=O)(=O)NCc1c(C)ncc2c1CC[NH2+]C2 ZINC000299776982 354050766 /nfs/dbraw/zinc/05/07/66/354050766.db2.gz GOJLJJRBSWGDKJ-UHFFFAOYSA-N 1 0 283.397 0.865 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1cccc(OC)c1OC ZINC000299794513 354053756 /nfs/dbraw/zinc/05/37/56/354053756.db2.gz KMOZSOLMVJMADP-RYUDHWBXSA-N 1 0 293.367 0.351 50 0 CCAARO O=C(NC1CCCC1)c1cn([C@H]2CCC[NH2+]C2)nn1 ZINC000299802916 354055880 /nfs/dbraw/zinc/05/58/80/354055880.db2.gz YEEUIRFIHSWNQG-NSHDSACASA-N 1 0 263.345 0.875 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(c2ccnc(N(C)C)n2)CC1 ZINC000330365444 354327826 /nfs/dbraw/zinc/32/78/26/354327826.db2.gz MESULRDLRQAGSZ-LLVKDONJSA-N 1 0 265.361 0.045 50 0 CCAARO CCO[C@@H]1C[C@@H]1C(=O)N1CC[N@H+](C[C@H](C)O)[C@H](CC)C1 ZINC000331483783 354587431 /nfs/dbraw/zinc/58/74/31/354587431.db2.gz XPOOJTVGXPUIHL-RFQIPJPRSA-N 1 0 284.400 0.715 50 0 CCAARO COCCn1cnnc1[C@@H](C)[NH2+]C1CCOCC1 ZINC000584888458 359228283 /nfs/dbraw/zinc/22/82/83/359228283.db2.gz MZMIAKDJSVJODP-SNVBAGLBSA-N 1 0 254.334 0.754 50 0 CCAARO CCCOc1ccc(C[N@@H+]2CC[C@H](O)[C@@H](O)C2)cc1CO ZINC000584890025 359230630 /nfs/dbraw/zinc/23/06/30/359230630.db2.gz HNXHQWHJNFHPAN-GJZGRUSLSA-N 1 0 295.379 0.895 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)N2CC[C@@H](O)CC(C)(C)C2)CC1 ZINC000584901418 359241739 /nfs/dbraw/zinc/24/17/39/359241739.db2.gz CMQIVUXVJZYNIS-CQSZACIVSA-N 1 0 297.443 0.633 50 0 CCAARO Cn1cncc1C(=O)NCC1([NH+](C)C)CCN(C)CC1 ZINC000584884857 359224078 /nfs/dbraw/zinc/22/40/78/359224078.db2.gz RGIHFJHAGYNFQT-UHFFFAOYSA-N 1 0 279.388 0.176 50 0 CCAARO [NH3+][C@@H]1CCC[C@H]1C(=O)N1CCC[C@H](Cn2cncn2)C1 ZINC000299738571 200849701 /nfs/dbraw/zinc/84/97/01/200849701.db2.gz CGLXYUOAHSHVAI-YNEHKIRRSA-N 1 0 277.372 0.644 50 0 CCAARO COC1CCN(c2cc(C3CC([NH3+])C3)nc(N)n2)CC1 ZINC000223968904 189740061 /nfs/dbraw/zinc/74/00/61/189740061.db2.gz FODSUUBLMVEZEF-UHFFFAOYSA-N 1 0 277.372 0.879 50 0 CCAARO C[NH2+]C[C@@H](C)C(=O)N1CCC(c2ccnn2C)CC1 ZINC000237166479 189866600 /nfs/dbraw/zinc/86/66/00/189866600.db2.gz BWTCNYOMPYWGCA-LLVKDONJSA-N 1 0 264.373 0.982 50 0 CCAARO Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)[C@H]1CCC[NH2+]1 ZINC000237743918 189889081 /nfs/dbraw/zinc/88/90/81/189889081.db2.gz HWASEPYRSNEIOO-LLVKDONJSA-N 1 0 289.339 0.008 50 0 CCAARO COC[C@H](O)C[NH2+][C@]1(CO)CCOc2ccccc21 ZINC000252509572 189979693 /nfs/dbraw/zinc/97/96/93/189979693.db2.gz YQPMINUHFTZJDH-RISCZKNCSA-N 1 0 267.325 0.254 50 0 CCAARO C[C@@H]1CN(C(=O)CCOC[C@H]2CCCO2)C[C@H]1[NH+](C)C ZINC000257366204 190038476 /nfs/dbraw/zinc/03/84/76/190038476.db2.gz NFEUZXFNEOVLES-MGPQQGTHSA-N 1 0 284.400 0.981 50 0 CCAARO [NH3+]CCC(=O)NC[C@@H]1CCCCN1Cc1cc[nH]n1 ZINC000261677455 285156536 /nfs/dbraw/zinc/15/65/36/285156536.db2.gz ABUGAVAQXFGNMR-LBPRGKRZSA-N 1 0 265.361 0.229 50 0 CCAARO COc1ccc(CN2CC[NH+](CCO)CC2)cc1O ZINC000023115164 388800944 /nfs/dbraw/zinc/80/09/44/388800944.db2.gz BOQPCEIIHGBEOL-UHFFFAOYSA-N 1 0 266.341 0.511 50 0 CCAARO CCOc1cc(N2CCC[N@H+](CCO)CC2)ncn1 ZINC000185359030 388801006 /nfs/dbraw/zinc/80/10/06/388801006.db2.gz LPIZIKAZVMRLPG-UHFFFAOYSA-N 1 0 266.345 0.380 50 0 CCAARO C[C@H]1CC[C@H]([NH+]2CCN(CCOCCO)CC2)C1 ZINC000023280152 388803038 /nfs/dbraw/zinc/80/30/38/388803038.db2.gz HXVIECWWFQJMOW-KBPBESRZSA-N 1 0 256.390 0.802 50 0 CCAARO COCCN1CCC[C@](O)(C[NH2+]C2CCCC2)C1=O ZINC000012576488 388785868 /nfs/dbraw/zinc/78/58/68/388785868.db2.gz MLICMYNMNVXODG-AWEZNQCLSA-N 1 0 270.373 0.519 50 0 CCAARO Cc1cc(C)n2nc(C(=O)NCC[NH+]3CCCC3)nc2n1 ZINC000048302933 388888831 /nfs/dbraw/zinc/88/88/31/388888831.db2.gz DWMHYXXCIMQBNV-UHFFFAOYSA-N 1 0 288.355 0.567 50 0 CCAARO CCCn1ccnc1CN1CC[C@@](O)(C[NH+](C)C)C1 ZINC000072432451 388963283 /nfs/dbraw/zinc/96/32/83/388963283.db2.gz VOXQURBSOACNJA-CQSZACIVSA-N 1 0 266.389 0.792 50 0 CCAARO CO[C@@H](C)CC(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069773997 388951858 /nfs/dbraw/zinc/95/18/58/388951858.db2.gz YYNGBOAWDQKWKD-QWHCGFSZSA-N 1 0 286.416 0.963 50 0 CCAARO CC[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC12CC[NH2+]CC2 ZINC000070256780 388954540 /nfs/dbraw/zinc/95/45/40/388954540.db2.gz WOFVFGQOEDZYPK-WDEREUQCSA-N 1 0 265.357 0.113 50 0 CCAARO [NH3+][C@@H]1CCCCN(C(=O)c2ccc3n[nH]nc3c2)C1 ZINC000082108486 389002314 /nfs/dbraw/zinc/00/23/14/389002314.db2.gz GOMMADNGDDXCEB-SNVBAGLBSA-N 1 0 259.313 0.911 50 0 CCAARO O=C1CN(C2CC[NH2+]CC2)C(=O)C[C@H](c2ccccc2)N1 ZINC000091689966 389023763 /nfs/dbraw/zinc/02/37/63/389023763.db2.gz LCVYOUXZTKQOKS-CQSZACIVSA-N 1 0 287.363 0.828 50 0 CCAARO O=C1CN(C2CC[NH2+]CC2)C(=O)[C@H](c2ccccc2)CN1 ZINC000091689970 389024751 /nfs/dbraw/zinc/02/47/51/389024751.db2.gz DGYPFGZXEFXRFK-AWEZNQCLSA-N 1 0 287.363 0.481 50 0 CCAARO CCO[C@H]1CCC[N@H+](CC(=O)NCCCOC)C1 ZINC000096415693 389060412 /nfs/dbraw/zinc/06/04/12/389060412.db2.gz IHLZNAIPMALXLC-LBPRGKRZSA-N 1 0 258.362 0.640 50 0 CCAARO C[C@H](CN1CCOCC1)[NH2+][C@@H]1CCCC[C@@H]1C(N)=O ZINC000097103606 389066952 /nfs/dbraw/zinc/06/69/52/389066952.db2.gz NQZHFDOAFORZEZ-FRRDWIJNSA-N 1 0 269.389 0.341 50 0 CCAARO NC(=O)c1ccc(N2C(=O)C[C@H]([NH2+]CC3CC3)C2=O)cc1 ZINC000095630537 389042390 /nfs/dbraw/zinc/04/23/90/389042390.db2.gz WMSKFVBILBIKGL-LBPRGKRZSA-N 1 0 287.319 0.417 50 0 CCAARO CC(C)(C[NH3+])C(=O)N1CCC[C@H](Cn2cncn2)C1 ZINC000236595500 389169092 /nfs/dbraw/zinc/16/90/92/389169092.db2.gz ILMSRKKFCRNTRL-NSHDSACASA-N 1 0 265.361 0.502 50 0 CCAARO CC(C)COCC[N@@H+]1CC[C@@H]2OCC(=O)N[C@@H]2C1 ZINC000253398453 389268047 /nfs/dbraw/zinc/26/80/47/389268047.db2.gz QUQJPSSGSHAIFK-NEPJUHHUSA-N 1 0 256.346 0.248 50 0 CCAARO Cc1nc2ccc(N3CC[C@@H]4CC[N@@H+](C)C[C@H]43)nn2n1 ZINC000253417023 389268136 /nfs/dbraw/zinc/26/81/36/389268136.db2.gz ALHQEHRXOPWDEF-NWDGAFQWSA-N 1 0 272.356 0.963 50 0 CCAARO O=C([C@@H]1CCC[NH2+]C1)N1CCO[C@H]([C@H]2CCCO2)C1 ZINC000246491505 389228836 /nfs/dbraw/zinc/22/88/36/389228836.db2.gz DRNANSGWNHUUDM-UPJWGTAASA-N 1 0 268.357 0.392 50 0 CCAARO C[C@H]1CN(C(=O)c2cccc(OCC(N)=O)c2)C[C@H](C)[NH2+]1 ZINC000153497190 389302625 /nfs/dbraw/zinc/30/26/25/389302625.db2.gz MLHWCSZSJHICOR-QWRGUYRKSA-N 1 0 291.351 0.373 50 0 CCAARO C[C@H]1CN(C(=O)CCOC2CCOCC2)C[C@H](C)[NH2+]1 ZINC000153712787 389306819 /nfs/dbraw/zinc/30/68/19/389306819.db2.gz WKCZLNPGDFVTCC-RYUDHWBXSA-N 1 0 270.373 0.781 50 0 CCAARO Cn1c2ccc(C(=O)N3CC[C@@H](C[NH3+])C3)cc2[nH]c1=O ZINC000408519265 389373235 /nfs/dbraw/zinc/37/32/35/389373235.db2.gz PBTNBFSHLBUMAC-VIFPVBQESA-N 1 0 274.324 0.700 50 0 CCAARO C[C@H]1CCC[NH2+][C@H]1CNC(=O)CCCn1cncn1 ZINC000408525448 389373956 /nfs/dbraw/zinc/37/39/56/389373956.db2.gz CRWMDZRAVICYSB-RYUDHWBXSA-N 1 0 265.361 0.563 50 0 CCAARO Cc1nc(C[C@@H]2CCCN(C(=O)[C@@H]3CCC[NH2+]3)C2)no1 ZINC000158642768 389348796 /nfs/dbraw/zinc/34/87/96/389348796.db2.gz SCAZWSNMSFBAEA-RYUDHWBXSA-N 1 0 278.356 0.911 50 0 CCAARO CCNC(=O)CSc1nnc([C@H]2CCC[NH2+]C2)n1C ZINC000426491076 389668882 /nfs/dbraw/zinc/66/88/82/389668882.db2.gz QGUHMVVESPMZKP-VIFPVBQESA-N 1 0 283.401 0.510 50 0 CCAARO Cc1cc(=O)[nH]c(CCNC(=O)N(C)CCC[NH+](C)C)n1 ZINC000426493139 389669385 /nfs/dbraw/zinc/66/93/85/389669385.db2.gz ZAMZOQKAQXGUKP-UHFFFAOYSA-N 1 0 295.387 0.626 50 0 CCAARO Cc1[nH]nc(C(=O)N2CCC3(CC2)C[NH2+]CCO3)c1Cl ZINC000426529529 389672061 /nfs/dbraw/zinc/67/20/61/389672061.db2.gz ZGYKFWKMROOSGS-UHFFFAOYSA-N 1 0 298.774 0.966 50 0 CCAARO CSCc1ccc(C(=O)N2CC[C@@H]([NH3+])[C@H](O)C2)o1 ZINC000426621795 389674515 /nfs/dbraw/zinc/67/45/15/389674515.db2.gz SIKNDNIJZRPFDU-NXEZZACHSA-N 1 0 270.354 0.677 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CC(=O)NCCc1cn[nH]n1 ZINC000426667701 389675972 /nfs/dbraw/zinc/67/59/72/389675972.db2.gz XYDNYWAFRRXBBE-LLVKDONJSA-N 1 0 251.334 0.338 50 0 CCAARO C[NH2+]Cc1nnc(SCCc2cnn(C)c2)n1C ZINC000426689357 389676741 /nfs/dbraw/zinc/67/67/41/389676741.db2.gz YKCMLVJIFSXWQH-UHFFFAOYSA-N 1 0 266.374 0.603 50 0 CCAARO COc1ccc(CCNC(=O)N2CC[C@@H]([NH3+])C2)c(OC)c1 ZINC000417346380 389811722 /nfs/dbraw/zinc/81/17/22/389811722.db2.gz ZEZZIBFPGSMUAW-GFCCVEGCSA-N 1 0 293.367 0.989 50 0 CCAARO CC[C@@H](C)[NH+]1CCN(c2nc3n[nH]cc3c(=O)[nH]2)CC1 ZINC000580402525 390243285 /nfs/dbraw/zinc/24/32/85/390243285.db2.gz PUMDECSTELDNCQ-SECBINFHSA-N 1 0 276.344 0.979 50 0 CCAARO COCCNC(=O)NCC1CC[NH+]([C@@H]2CCOC2)CC1 ZINC000575608569 390843220 /nfs/dbraw/zinc/84/32/20/390843220.db2.gz UIFYHMOMFRLDSR-CYBMUJFWSA-N 1 0 285.388 0.433 50 0 CCAARO C[C@H](CNC(=O)[C@@H]1C[C@H](O)C[NH2+]1)Oc1ccccc1Cl ZINC000269210089 132132033 /nfs/dbraw/zinc/13/20/33/132132033.db2.gz AFSZLTVWMMTXOQ-SCVCMEIPSA-N 1 0 298.770 0.946 50 0 CCAARO C[C@H](CNC(=O)N1CCN(c2cnccn2)CC1)[NH+](C)C ZINC000065439773 134937325 /nfs/dbraw/zinc/93/73/25/134937325.db2.gz JLCDRLRAVXIVQJ-GFCCVEGCSA-N 1 0 292.387 0.258 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CCN(C(N)=[NH2+])CC2)cc1 ZINC000006085936 170174682 /nfs/dbraw/zinc/17/46/82/170174682.db2.gz OYWFMKZNUBYLTI-UHFFFAOYSA-N 1 0 282.369 0.195 50 0 CCAARO CCOC(=O)c1sc2[nH]c(=O)n(CC[NH3+])c(=O)c2c1C ZINC000008739346 170353375 /nfs/dbraw/zinc/35/33/75/170353375.db2.gz INVPJEMCPIZWJO-UHFFFAOYSA-N 1 0 297.336 0.607 50 0 CCAARO C[C@H](Cn1cccn1)NC(=O)NCC[NH+]1CCCC1 ZINC000048331476 411655295 /nfs/dbraw/zinc/65/52/95/411655295.db2.gz RDKGTFXOQTUXQX-GFCCVEGCSA-N 1 0 265.361 0.667 50 0 CCAARO CNC(=O)COc1ccccc1C[NH2+]C[C@@H](C)O ZINC000049021021 411666672 /nfs/dbraw/zinc/66/66/72/411666672.db2.gz TWKARIDCCPNYGK-SNVBAGLBSA-N 1 0 252.314 0.282 50 0 CCAARO C[C@@H](C(=O)NC(C)(C)c1nnc(N)s1)[NH+](C)C ZINC000426661156 411819814 /nfs/dbraw/zinc/81/98/14/411819814.db2.gz BJFMVFBZZJYHBE-LURJTMIESA-N 1 0 257.363 0.422 50 0 CCAARO CC(C)CCNC(=O)C[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000020948254 171282221 /nfs/dbraw/zinc/28/22/21/171282221.db2.gz WFUILVDECJBLBV-LLVKDONJSA-N 1 0 255.362 0.346 50 0 CCAARO C[C@H]([NH2+]CCN(C)C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000022794445 171399362 /nfs/dbraw/zinc/39/93/62/171399362.db2.gz FOUMTIYVKAJUGS-NSHDSACASA-N 1 0 293.367 0.936 50 0 CCAARO CC(C)CCC[C@H](C)[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000040266978 174217587 /nfs/dbraw/zinc/21/75/87/174217587.db2.gz FWFJBLFSYAHYQY-TUAOUCFPSA-N 1 0 263.403 0.949 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1cccc(O)c1 ZINC000040267404 174218801 /nfs/dbraw/zinc/21/88/01/174218801.db2.gz VMOARLGNUFRKLS-GFCCVEGCSA-N 1 0 291.351 0.931 50 0 CCAARO [NH3+][C@H]1CCN(c2nc(-c3ccccc3)cc(=O)[nH]2)C1 ZINC000045946964 175388050 /nfs/dbraw/zinc/38/80/50/175388050.db2.gz ZPMSFMPNZSODFI-NSHDSACASA-N 1 0 256.309 0.974 50 0 CCAARO Cc1ccnc(NCC[NH2+]CC(=O)Nc2cnccn2)c1 ZINC000065469112 175741587 /nfs/dbraw/zinc/74/15/87/175741587.db2.gz UYRVGLMZIONPPD-UHFFFAOYSA-N 1 0 286.339 0.820 50 0 CCAARO CC(C)[C@H](CNC(=O)c1cccn(C)c1=O)[NH+](C)C ZINC000071752218 176260037 /nfs/dbraw/zinc/26/00/37/176260037.db2.gz OIGUAULBELIOPS-LBPRGKRZSA-N 1 0 265.357 0.701 50 0 CCAARO CC[C@H]1CCCC[N@@H+]1CCNS(=O)(=O)CCOC ZINC000071904737 176295520 /nfs/dbraw/zinc/29/55/20/176295520.db2.gz XSWONDGBLFRQBF-LBPRGKRZSA-N 1 0 278.418 0.817 50 0 CCAARO O=C(NCc1nncn1C1CCCCC1)[C@@H]1C[NH2+]CCO1 ZINC000072121864 176320265 /nfs/dbraw/zinc/32/02/65/176320265.db2.gz YFEDDNWKMORMAA-LBPRGKRZSA-N 1 0 293.371 0.388 50 0 CCAARO Cc1nc[nH]c1CSCCNC(=O)C[C@H]1COCC[NH2+]1 ZINC000072126496 176320418 /nfs/dbraw/zinc/32/04/18/176320418.db2.gz RDUWTCKFPHCDOV-NSHDSACASA-N 1 0 298.412 0.446 50 0 CCAARO O=C(NC[C@@H]1CC[NH2+]C[C@H]1O)c1ccc2c(c1)CCO2 ZINC000072125282 176320642 /nfs/dbraw/zinc/32/06/42/176320642.db2.gz PKDXKXWAVKDRSH-QWHCGFSZSA-N 1 0 276.336 0.322 50 0 CCAARO Cn1ccnc1C[NH+]1CCC2(C[C@H](C(=O)[O-])[N@H+](C)C2)CC1 ZINC000072147773 176325979 /nfs/dbraw/zinc/32/59/79/176325979.db2.gz KLXQERFSPFVVAJ-GFCCVEGCSA-N 1 0 292.383 0.791 50 0 CCAARO C[NH+](C)C1(C(=O)NCCn2cnnc2)Cc2ccccc2C1 ZINC000072152519 176327455 /nfs/dbraw/zinc/32/74/55/176327455.db2.gz UISSHBOENLQWDN-UHFFFAOYSA-N 1 0 299.378 0.494 50 0 CCAARO [NH3+][C@@H]1CC[C@@H]1NC(=O)Cc1ccc2c(c1)NC(=O)CO2 ZINC000072156091 176328418 /nfs/dbraw/zinc/32/84/18/176328418.db2.gz GCXXPVIQHMTYSK-ZJUUUORDSA-N 1 0 275.308 0.166 50 0 CCAARO CCNc1ncc(C(=O)NC[C@@]2(O)CCC[NH2+]CC2)cn1 ZINC000072159129 176329603 /nfs/dbraw/zinc/32/96/03/176329603.db2.gz IXTCJWBGCRGYKH-CQSZACIVSA-N 1 0 293.371 0.143 50 0 CCAARO CN(Cc1noc2c1CCCC2)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000072164684 176330980 /nfs/dbraw/zinc/33/09/80/176330980.db2.gz WNHPITSYGKRTOK-ZDUSSCGKSA-N 1 0 279.340 0.500 50 0 CCAARO O=C(NC[C@@]1(O)CC[NH2+]C1)c1cccc(OC(F)F)c1 ZINC000072165940 176331011 /nfs/dbraw/zinc/33/10/11/176331011.db2.gz CKDLENLBVVBJNI-CYBMUJFWSA-N 1 0 286.278 0.742 50 0 CCAARO Cc1nc2c(NC(=O)C[C@@H]3COCC[NH2+]3)cccn2n1 ZINC000072169320 176332127 /nfs/dbraw/zinc/33/21/27/176332127.db2.gz JBPVQUKKZLHOEN-SNVBAGLBSA-N 1 0 275.312 0.355 50 0 CCAARO O=C(CN1CCC[C@@H]1c1ccccn1)N1CC[NH2+]CC1 ZINC000072169408 176332413 /nfs/dbraw/zinc/33/24/13/176332413.db2.gz GGFRPYOIVKPRGT-CQSZACIVSA-N 1 0 274.368 0.650 50 0 CCAARO O=C(N[C@@H]1CC[NH2+]C[C@H]1O)c1ccc(SCCO)cc1 ZINC000077338547 177253803 /nfs/dbraw/zinc/25/38/03/177253803.db2.gz CYBUVIZBLBAQEV-CHWSQXEVSA-N 1 0 296.392 0.224 50 0 CCAARO Cc1cc(CN2C(=O)NC3(CC[NH2+]CC3)C2=O)no1 ZINC000077387176 177261970 /nfs/dbraw/zinc/26/19/70/177261970.db2.gz AEIYXRHPLXIXQC-UHFFFAOYSA-N 1 0 264.285 0.157 50 0 CCAARO O[C@]1(C[NH+]2CCCC2)COCCN(Cc2nccs2)C1 ZINC000077393102 177262986 /nfs/dbraw/zinc/26/29/86/177262986.db2.gz JMVWIZBBFBPKOO-AWEZNQCLSA-N 1 0 297.424 0.802 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1ccc2c(c1)CCC2 ZINC000077452699 177270507 /nfs/dbraw/zinc/27/05/07/177270507.db2.gz NUIWSRSJZBSWPB-KGLIPLIRSA-N 1 0 287.363 0.463 50 0 CCAARO Cc1ccc(CC[NH2+]C[C@]2(O)CNCCOC2)o1 ZINC000077504434 177276401 /nfs/dbraw/zinc/27/64/01/177276401.db2.gz IHTZEYLNGHVOBJ-ZDUSSCGKSA-N 1 0 254.330 0.071 50 0 CCAARO [NH3+]CCn1cc(C(=O)N2CCCCCCC2)nn1 ZINC000077516237 177277057 /nfs/dbraw/zinc/27/70/57/177277057.db2.gz LZZRFVNWWISODL-UHFFFAOYSA-N 1 0 251.334 0.643 50 0 CCAARO C[C@@H]1CCCN(C(=O)[C@@H]2CCCN(C(N)=O)C2)[C@@H]1C[NH3+] ZINC000156949113 287334855 /nfs/dbraw/zinc/33/48/55/287334855.db2.gz MPKUHONBWMSGFC-IJLUTSLNSA-N 1 0 282.388 0.363 50 0 CCAARO CCS(=O)(=O)NCC1(C(F)(F)F)CC[NH2+]CC1 ZINC000725264795 545884428 /nfs/dbraw/zinc/88/44/28/545884428.db2.gz XWUSVKQHKXOWMO-UHFFFAOYSA-N 1 0 274.308 0.858 50 0 CCAARO O=C1NC2(CC[NH2+]CC2)C(=O)N1C1Cc2ccccc2C1 ZINC000077286337 544467333 /nfs/dbraw/zinc/46/73/33/544467333.db2.gz ZAIDUIICLPLPES-UHFFFAOYSA-N 1 0 285.347 0.828 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)Nc2ccncn2)C1 ZINC000194178929 544807511 /nfs/dbraw/zinc/80/75/11/544807511.db2.gz GZKLMSNSMCKKAU-GFCCVEGCSA-N 1 0 293.371 0.955 50 0 CCAARO [NH3+]Cc1cc(C(=O)N[C@@H]2CCCC[C@H]2CO)ccn1 ZINC000231793515 544859721 /nfs/dbraw/zinc/85/97/21/544859721.db2.gz GNSMQUYEAMHWGX-WCQYABFASA-N 1 0 263.341 0.821 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(c2ncnc3c2CCC3)CC1 ZINC000071847146 274272688 /nfs/dbraw/zinc/27/26/88/274272688.db2.gz NDIBAWIWWRQKFK-LLVKDONJSA-N 1 0 262.357 0.468 50 0 CCAARO CC[C@@H]1C(=O)NCCN1C(=O)[C@H]1CC12CC[NH2+]CC2 ZINC000070256783 276450240 /nfs/dbraw/zinc/45/02/40/276450240.db2.gz WOFVFGQOEDZYPK-GHMZBOCLSA-N 1 0 265.357 0.113 50 0 CCAARO COCCN1C[C@@]2(CCOC2)N(C2CC[NH2+]CC2)C1=O ZINC000169676452 277227551 /nfs/dbraw/zinc/22/75/51/277227551.db2.gz WNXNXVQXBJPEJP-CQSZACIVSA-N 1 0 283.372 0.282 50 0 CCAARO CC(C)(F)C(=O)N1CCC[C@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000236773205 277305480 /nfs/dbraw/zinc/30/54/80/277305480.db2.gz CAUCBCSJZVILQU-VXGBXAGGSA-N 1 0 299.390 0.841 50 0 CCAARO COc1ncnc(OC)c1C(=O)N[C@H]1CCC[C@@H]1C[NH3+] ZINC000178148765 278098944 /nfs/dbraw/zinc/09/89/44/278098944.db2.gz ITEJOTWYUSDJRH-BDAKNGLRSA-N 1 0 280.328 0.351 50 0 CCAARO Cc1n[nH]cc1S(=O)(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000240786068 280195413 /nfs/dbraw/zinc/19/54/13/280195413.db2.gz HZYSZVWIFZYULP-JTQLQIEISA-N 1 0 270.358 0.187 50 0 CCAARO O=S1(=O)C[C@H]([NH2+]CC2CC2)[C@@H](N2CCCC2)C1 ZINC000089819085 280351832 /nfs/dbraw/zinc/35/18/32/280351832.db2.gz SERYTPXFZRJFAW-RYUDHWBXSA-N 1 0 258.387 0.247 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CCCC[C@H]2C[NH3+])C[C@@H](C)O1 ZINC000251649448 288232085 /nfs/dbraw/zinc/23/20/85/288232085.db2.gz JVMNRJRIUKCJLM-UTUOFQBUSA-N 1 0 291.417 0.154 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+][C@H](C)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000106624802 289753845 /nfs/dbraw/zinc/75/38/45/289753845.db2.gz PVSLXIVFSAGTSL-AAVRWANBSA-N 1 0 294.399 0.886 50 0 CCAARO COC[C@H](C)S(=O)(=O)N1C[C@@H]2CCC[N@@H+]2C[C@H]1C ZINC000246649795 293056279 /nfs/dbraw/zinc/05/62/79/293056279.db2.gz FPSBMJJULBBPPA-WOPDTQHZSA-N 1 0 276.402 0.520 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC[C@@H]1C[NH3+] ZINC000044556661 293104275 /nfs/dbraw/zinc/10/42/75/293104275.db2.gz SJNUXEOVJCEGHB-SNVBAGLBSA-N 1 0 272.374 0.528 50 0 CCAARO C[C@@H]1CN(C[C@@H]2CCCN2C(=O)[C@H]2CC[NH2+]C2)C[C@@H](C)O1 ZINC000263249934 297017939 /nfs/dbraw/zinc/01/79/39/297017939.db2.gz IYZQLEFAGDWDHQ-KBXIAJHMSA-N 1 0 295.427 0.696 50 0 CCAARO NC(=O)C[C@@H]1CCCCN1C(=O)[C@@H]1CCC[C@@H]([NH3+])C1 ZINC000237966516 295053017 /nfs/dbraw/zinc/05/30/17/295053017.db2.gz WNXVEPDCIPHBTA-UTUOFQBUSA-N 1 0 267.373 0.760 50 0 CCAARO NC(=O)NC[C@@H]1CCCCN1C(=O)[C@@H]1CCC[NH2+]C1 ZINC000157404416 295083203 /nfs/dbraw/zinc/08/32/03/295083203.db2.gz ALJPWPHQKGKCFV-MNOVXSKESA-N 1 0 268.361 0.035 50 0 CCAARO C[C@@H]1C[C@@H](C[NH+]2CCC(S(N)(=O)=O)CC2)CCO1 ZINC000408358609 297251249 /nfs/dbraw/zinc/25/12/49/297251249.db2.gz GXEUFFIUJIMYRR-MNOVXSKESA-N 1 0 276.402 0.554 50 0 CCAARO C[NH+]1CCC(O)(CNc2ncc(Cl)cn2)CC1 ZINC000397493018 545088711 /nfs/dbraw/zinc/08/87/11/545088711.db2.gz MPQLUJMVLDHJMA-UHFFFAOYSA-N 1 0 256.737 0.999 50 0 CCAARO CNc1nc(NCC[C@H]2CCC[N@H+](C)C2)ncc1F ZINC000534583454 328312746 /nfs/dbraw/zinc/31/27/46/328312746.db2.gz WULYZQAYEFYUEI-SNVBAGLBSA-N 1 0 267.352 0.645 50 0 CCAARO Cc1nn2cc(CNC(=O)[C@H]3C=CC[NH2+]3)nc2s1 ZINC000534582576 328312482 /nfs/dbraw/zinc/31/24/82/328312482.db2.gz GLZLXQSQTWPGJY-SECBINFHSA-N 1 0 263.326 0.243 50 0 CCAARO Cc1nc[nH]c1CSCCNC(=O)[C@@H]1C=CC[NH2+]1 ZINC000534643578 328329370 /nfs/dbraw/zinc/32/93/70/328329370.db2.gz DNRLOXQLTKMVEX-JTQLQIEISA-N 1 0 266.370 0.596 50 0 CCAARO CC(C)C(=O)N1CCC([NH2+]CCn2ccnn2)CC1 ZINC000534644791 328330196 /nfs/dbraw/zinc/33/01/96/328330196.db2.gz UVFXVEOACPPJNC-UHFFFAOYSA-N 1 0 265.361 0.515 50 0 CCAARO Cc1cc(=O)[nH]c(CCNC(=O)[C@@H]2CCC[NH2+]CC2)n1 ZINC000534647931 328343031 /nfs/dbraw/zinc/34/30/31/328343031.db2.gz IHXHFJRXFWDLIG-LLVKDONJSA-N 1 0 278.356 0.539 50 0 CCAARO COCC1(CNC(=O)C2(O)CC[NH+](C)CC2)CCCC1 ZINC000534674586 328349294 /nfs/dbraw/zinc/34/92/94/328349294.db2.gz DTVMQRCRLHJEDV-UHFFFAOYSA-N 1 0 284.400 0.766 50 0 CCAARO CC[NH2+]CC(=O)NC1CCN(C(=O)OCC)CC1 ZINC000044291073 328817190 /nfs/dbraw/zinc/81/71/90/328817190.db2.gz ZYAKTEPLRKBOSW-UHFFFAOYSA-N 1 0 257.334 0.333 50 0 CCAARO CC[C@@](C)([NH2+][C@@H]1CCCN(CC(F)(F)F)C1=O)C(N)=O ZINC000390835675 328973900 /nfs/dbraw/zinc/97/39/00/328973900.db2.gz USWUSCLNLGTJAN-LDYMZIIASA-N 1 0 295.305 0.783 50 0 CCAARO Cc1cc(=O)c(C(=O)N(C)CC[NH+]2CCCC2)cn1C ZINC000577740052 335394939 /nfs/dbraw/zinc/39/49/39/335394939.db2.gz ONDFPHNYNYSRNB-UHFFFAOYSA-N 1 0 277.368 0.862 50 0 CCAARO Cc1cc(N2CCC[C@@](O)(C[NH+](C)C)C2)nc(C)n1 ZINC000585092049 545102500 /nfs/dbraw/zinc/10/25/00/545102500.db2.gz CJCSIVMIIHQAQJ-CQSZACIVSA-N 1 0 264.373 0.986 50 0 CCAARO Cc1cc2n(n1)C[C@@H](C[NH2+]CCc1cnn(C)c1)CN2 ZINC000058305879 525663604 /nfs/dbraw/zinc/66/36/04/525663604.db2.gz RTJUKPQUCCEFKI-ZDUSSCGKSA-N 1 0 274.372 0.799 50 0 CCAARO Nc1nc(NCCCn2ccnc2)cc(C2CC(O)C2)[nH+]1 ZINC000223839477 527556940 /nfs/dbraw/zinc/55/69/40/527556940.db2.gz KWPMWGYKOOSRIY-UHFFFAOYSA-N 1 0 288.355 0.996 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)C1(COC)CC1 ZINC000670437012 545234856 /nfs/dbraw/zinc/23/48/56/545234856.db2.gz RDWSQPMFAVHHKA-QWRGUYRKSA-N 1 0 256.346 0.248 50 0 CCAARO CC(=O)NCCC1CC[NH+](C[C@H]2COCCO2)CC1 ZINC000670440160 545235038 /nfs/dbraw/zinc/23/50/38/545235038.db2.gz NUTRXVRFVLOTJU-AWEZNQCLSA-N 1 0 270.373 0.640 50 0 CCAARO CN1C[C@H](C[NH2+]C2Cc3ccccc3C2)OCC1=O ZINC000670449854 545235747 /nfs/dbraw/zinc/23/57/47/545235747.db2.gz NNGAFSNSVPZWHM-AWEZNQCLSA-N 1 0 260.337 0.601 50 0 CCAARO O[C@]1(c2ccccc2)CC[N@H+](CCn2cnnc2)C1 ZINC000670448707 545235766 /nfs/dbraw/zinc/23/57/66/545235766.db2.gz APMCBPZCEBXIOH-CQSZACIVSA-N 1 0 258.325 0.872 50 0 CCAARO CSCC[NH+]1CCN(c2cncc(C(N)=O)n2)CC1 ZINC000670455089 545236361 /nfs/dbraw/zinc/23/63/61/545236361.db2.gz WUTOVWCLTROBOV-UHFFFAOYSA-N 1 0 281.385 0.061 50 0 CCAARO C[NH+](C)C[C@]1(CO)CCCN(C(=O)c2cncc(O)c2)C1 ZINC000670459218 545236386 /nfs/dbraw/zinc/23/63/86/545236386.db2.gz MOGHSEJZMMDMDO-OAHLLOKOSA-N 1 0 293.367 0.564 50 0 CCAARO Cc1nc(CC[N@@H+](C)Cc2c(CO)cnc(C)c2O)no1 ZINC000670462330 545236581 /nfs/dbraw/zinc/23/65/81/545236581.db2.gz KREBYRVHWGEEAD-UHFFFAOYSA-N 1 0 292.339 0.954 50 0 CCAARO Cc1[nH]ccc1C(=O)NCC[N@@H+]1CCC[C@H](CO)C1 ZINC000670465615 545236977 /nfs/dbraw/zinc/23/69/77/545236977.db2.gz KXXRWSZOXZXWFY-LBPRGKRZSA-N 1 0 265.357 0.757 50 0 CCAARO CCCc1nc(N2CCC([N@H+](C)CCO)CC2)no1 ZINC000670467749 545237038 /nfs/dbraw/zinc/23/70/38/545237038.db2.gz CAIMPLZQIWCQOB-UHFFFAOYSA-N 1 0 268.361 0.915 50 0 CCAARO CC(C)c1cnc(N2C[C@H](O)[C@@H]([NH+](C)C)C2)nc1 ZINC000670471856 545237398 /nfs/dbraw/zinc/23/73/98/545237398.db2.gz ZMHGXMXPCWQRHJ-RYUDHWBXSA-N 1 0 250.346 0.711 50 0 CCAARO CC(C)[N@@H+]1CCC[C@@H](C(=O)NCCn2ccnn2)C1 ZINC000426504639 529009299 /nfs/dbraw/zinc/00/92/99/529009299.db2.gz SGTIRWNXLYRSJD-GFCCVEGCSA-N 1 0 265.361 0.515 50 0 CCAARO O=c1cc(C2CC2)nc2[nH]c(N3CC[NH2+]CC3)nn21 ZINC000253534658 566831450 /nfs/dbraw/zinc/83/14/50/566831450.db2.gz SOTDPBRBZYVZJO-UHFFFAOYSA-N 1 0 260.301 0.117 50 0 CCAARO CS(=O)(=O)Nc1ccc([C@@H]2NCCC[C@@H]2[NH3+])cc1 ZINC000757209153 581687839 /nfs/dbraw/zinc/68/78/39/581687839.db2.gz FYRAFTAWQKHEOS-RYUDHWBXSA-N 1 0 269.370 0.810 50 0 CCAARO CS(=O)(=O)Nc1ccc([C@@H]2NCCC[C@H]2[NH3+])cc1 ZINC000757209136 581688150 /nfs/dbraw/zinc/68/81/50/581688150.db2.gz FYRAFTAWQKHEOS-NEPJUHHUSA-N 1 0 269.370 0.810 50 0 CCAARO CC1(C)[C@@H]([NH3+])C[C@@H]1NC(=O)c1ccccc1OCC(N)=O ZINC000864091902 614847785 /nfs/dbraw/zinc/84/77/85/614847785.db2.gz ITNFNDCUCTWMPC-RYUDHWBXSA-N 1 0 291.351 0.406 50 0 CCAARO CCNC(=O)[C@H]1CCN(C(=O)C2([NH3+])CCCC2)C1 ZINC000952985416 615067141 /nfs/dbraw/zinc/06/71/41/615067141.db2.gz BKQBQTGGZYYBMK-JTQLQIEISA-N 1 0 253.346 0.243 50 0 CCAARO CCOC(=O)CN(C)C(=O)[C@H]1C[N@H+](C)C[C@@H]1C(F)(F)F ZINC000952992694 615187228 /nfs/dbraw/zinc/18/72/28/615187228.db2.gz BREVWRHETOKPNY-IUCAKERBSA-N 1 0 296.289 0.748 50 0 CCAARO CCn1ncnc1CNC[C@H]1CC[N@H+](CCOC)C1 ZINC000952975452 615736828 /nfs/dbraw/zinc/73/68/28/615736828.db2.gz ZJMMCRKZJHOKJF-GFCCVEGCSA-N 1 0 267.377 0.356 50 0 CCAARO C[N@@H+]1C[C@@H]2C(=O)N(CCc3ccccc3)C(=O)[C@@H]2C1 ZINC000257176056 625367240 /nfs/dbraw/zinc/36/72/40/625367240.db2.gz BYTBESSEMCPGCD-BETUJISGSA-N 1 0 258.321 0.776 50 0 CCAARO CC[N@@H+]1CCCC[C@H]1CNC(=O)c1[nH]nnc1C ZINC000194091508 625571097 /nfs/dbraw/zinc/57/10/97/625571097.db2.gz CFXZKTLBCZTSLG-JTQLQIEISA-N 1 0 251.334 0.717 50 0 CCAARO C[C@]1(O)CC[N@H+](CCC(=O)NCc2ccco2)C[C@@H]1O ZINC000096180298 623287300 /nfs/dbraw/zinc/28/73/00/623287300.db2.gz OWCYDGDCJGTLQM-JSGCOSHPSA-N 1 0 282.340 0.104 50 0 CCAARO Cn1ccnc1CC1CC[NH+]([C@@H]2CCNC2=O)CC1 ZINC000178199934 623565227 /nfs/dbraw/zinc/56/52/27/623565227.db2.gz PMDJNYZBTWOADI-GFCCVEGCSA-N 1 0 262.357 0.563 50 0 CCAARO O=C(N[C@@H](CO)c1ccccc1)[C@@]1(F)CC[NH2+]C1 ZINC000888096301 631289451 /nfs/dbraw/zinc/28/94/51/631289451.db2.gz SJFJLRSWCWAOIN-WCQYABFASA-N 1 0 252.289 0.538 50 0 CCAARO CN(C(=O)c1cn(-c2ccc(F)cc2)nn1)[C@H]1CC[NH2+]C1 ZINC000179072745 632479424 /nfs/dbraw/zinc/47/94/24/632479424.db2.gz OLOPWKJTTMUOOY-LBPRGKRZSA-N 1 0 289.314 0.840 50 0 CCAARO COc1ccccc1CC[NH2+]C[C@]1(O)CCCN(C)C1=O ZINC000011818785 639452352 /nfs/dbraw/zinc/45/23/52/639452352.db2.gz RGCCDVYFNIBRJH-MRXNPFEDSA-N 1 0 292.379 0.811 50 0 CCAARO O=C(N1C[C@@H](O)[C@H](F)C1)C1([NH+]2CCCC2)CCCC1 ZINC000952980373 649614176 /nfs/dbraw/zinc/61/41/76/649614176.db2.gz JPKKQVGFHKKGSA-VXGBXAGGSA-N 1 0 270.348 0.936 50 0 CCAARO CC(C)(C(=O)NCCn1ccnn1)[NH+]1CCCC1 ZINC000426526083 812840965 /nfs/dbraw/zinc/84/09/65/812840965.db2.gz KTIBMFGYUMUGMN-UHFFFAOYSA-N 1 0 251.334 0.269 50 0 CCAARO Cc1cccc2ncn(C[C@H]3C[NH2+]CCO3)c(=O)c12 ZINC000032533126 816294266 /nfs/dbraw/zinc/29/42/66/816294266.db2.gz PCAQYVCTGLVRAJ-LLVKDONJSA-N 1 0 259.309 0.693 50 0 CCAARO Cc1cccc2ncn(C[C@@H]3C[NH2+]CCO3)c(=O)c12 ZINC000032533125 816294406 /nfs/dbraw/zinc/29/44/06/816294406.db2.gz PCAQYVCTGLVRAJ-NSHDSACASA-N 1 0 259.309 0.693 50 0 CCAARO C[C@H](CS(C)(=O)=O)[NH2+]CCCc1csc(N)n1 ZINC000821381903 821463475 /nfs/dbraw/zinc/46/34/75/821463475.db2.gz DJDNKFJAZNULFE-MRVPVSSYSA-N 1 0 277.415 0.681 50 0 CCAARO CCO[C@H](C)CNC(=O)CN(C)C1CC[NH2+]CC1 ZINC000823288991 821514783 /nfs/dbraw/zinc/51/47/83/821514783.db2.gz OFFJYVNUYQFRQK-LLVKDONJSA-N 1 0 257.378 0.211 50 0 CCAARO CN(CC(=O)NC1CC1)C[C@H]1CC[N@H+](C)C1(C)C ZINC000823690492 821531961 /nfs/dbraw/zinc/53/19/61/821531961.db2.gz YNRNPXJSADUPPT-LLVKDONJSA-N 1 0 253.390 0.927 50 0 CCAARO CN(C)C(=O)c1cncc(NC[C@]2(C)CC[N@H+](C)C2)n1 ZINC000823754945 821534521 /nfs/dbraw/zinc/53/45/21/821534521.db2.gz GUWVYYFQEBDXEG-AWEZNQCLSA-N 1 0 277.372 0.932 50 0 CCAARO C[NH+](C)[C@@H]1C[C@H]2C(=O)N[C@@H](Cc3ccccc3)C(=O)N2C1 ZINC000823727398 821537458 /nfs/dbraw/zinc/53/74/58/821537458.db2.gz VBLXLVHABVWPIV-RDBSUJKOSA-N 1 0 287.363 0.259 50 0 CCAARO Cc1cc(CNS(=O)(=O)N2CCN(C)CC2)cnc1C ZINC000823791250 821541799 /nfs/dbraw/zinc/54/17/99/821541799.db2.gz LHZZHLZRBOADBF-UHFFFAOYSA-N 1 0 298.412 0.280 50 0 CCAARO CO[C@H]1C[N@H+](CC(C)(C)CN2CCOCC2)C[C@@H]1O ZINC000824504730 821633989 /nfs/dbraw/zinc/63/39/89/821633989.db2.gz JDPPAIIPIDJGGX-STQMWFEESA-N 1 0 272.389 0.036 50 0 CCAARO Nc1ccc(O)cc1C(=O)NCCC[N@@H+]1CCC[C@@H](O)C1 ZINC000828627343 821791250 /nfs/dbraw/zinc/79/12/50/821791250.db2.gz CWNCFWURNDHEPG-GFCCVEGCSA-N 1 0 293.367 0.551 50 0 CCAARO C[C@@H](CS(C)(=O)=O)N1CCC(CO)(C[NH+](C)C)CC1 ZINC000828690368 821806281 /nfs/dbraw/zinc/80/62/81/821806281.db2.gz YAGOZFLAZFIULJ-LBPRGKRZSA-N 1 0 292.445 0.056 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@H]1CO)c1ccc(CO)o1 ZINC000828710812 821810194 /nfs/dbraw/zinc/81/01/94/821810194.db2.gz JDTLWSGMQUUWJP-LBPRGKRZSA-N 1 0 296.367 0.739 50 0 CCAARO Cc1cnn(CC(=O)NCC[N@@H+]2CCCC[C@@H]2CO)c1 ZINC000828710991 821810981 /nfs/dbraw/zinc/81/09/81/821810981.db2.gz VACBPWGNBRCKIR-CYBMUJFWSA-N 1 0 280.372 0.155 50 0 CCAARO CO[C@@H]1C[C@@H](c2nc[nH]n2)N(CC[NH+]2CCCC2)C1 ZINC000585081499 839580945 /nfs/dbraw/zinc/58/09/45/839580945.db2.gz FBDUCANXMSDIJN-NEPJUHHUSA-N 1 0 265.361 0.662 50 0 CCAARO CC(C)C[C@H](C[NH3+])CC(=O)OCCCS(C)(=O)=O ZINC000585133116 839618220 /nfs/dbraw/zinc/61/82/20/839618220.db2.gz UAVQPWITYFOQQK-NSHDSACASA-N 1 0 279.402 0.975 50 0 CCAARO O=c1ccncn1CC1CC[NH+]([C@@H]2CC[C@@H]2O)CC1 ZINC000585636863 840933961 /nfs/dbraw/zinc/93/39/61/840933961.db2.gz OEZMFHZWRQYYOP-OLZOCXBDSA-N 1 0 263.341 0.479 50 0 CCAARO CCc1nc(S(=O)(=O)NC[C@H]2CC[N@@H+](CC)C2)c[nH]1 ZINC000070420881 853970494 /nfs/dbraw/zinc/97/04/94/853970494.db2.gz AZRBLANDFLTVAD-SNVBAGLBSA-N 1 0 286.401 0.592 50 0 CCAARO O=C(NC[C@@]1(O)CC[NH2+]C1)Nc1cccc(F)c1 ZINC000097910772 230387771 /nfs/dbraw/zinc/38/77/71/230387771.db2.gz CGJFXXAKAXFTRO-GFCCVEGCSA-N 1 0 253.277 0.672 50 0 CCAARO O=C(NCc1cccc2cccnc21)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000127661968 187324581 /nfs/dbraw/zinc/32/45/81/187324581.db2.gz SOJJTSPJXJJTFX-STQMWFEESA-N 1 0 271.320 0.574 50 0 CCAARO O=c1ccnc2sc(N3CC[NH+](CC4CC4)CC3)nn21 ZINC000095951847 185040287 /nfs/dbraw/zinc/04/02/87/185040287.db2.gz NVSKXDIAURLDSE-UHFFFAOYSA-N 1 0 291.380 0.683 50 0 CCAARO Cc1cnc(NCC[NH+]2CCC(CO)CC2)nc1 ZINC000095363070 349602905 /nfs/dbraw/zinc/60/29/05/349602905.db2.gz LIKOTGBIRIEQAO-UHFFFAOYSA-N 1 0 250.346 0.901 50 0 CCAARO CC[NH2+]CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 ZINC000096850527 185117738 /nfs/dbraw/zinc/11/77/38/185117738.db2.gz NVXJSLFNYOPVPX-UHFFFAOYSA-N 1 0 279.340 0.299 50 0 CCAARO COC(=O)[C@H](O)C1CC[NH+](CCc2ccncc2)CC1 ZINC000095432421 349610699 /nfs/dbraw/zinc/61/06/99/349610699.db2.gz KTYHQCXTLWHYGB-CQSZACIVSA-N 1 0 278.352 0.870 50 0 CCAARO CC(C)C[N@@H+]1CCN(c2nc(C(N)=O)cs2)C[C@H](O)C1 ZINC000097213218 349634518 /nfs/dbraw/zinc/63/45/18/349634518.db2.gz HRVRSPLPVDYOQI-SNVBAGLBSA-N 1 0 298.412 0.381 50 0 CCAARO CNC(=O)c1cncc(/C=C/C(=O)N2CC[NH2+]C[C@@H]2C)c1 ZINC000125583200 187191957 /nfs/dbraw/zinc/19/19/57/187191957.db2.gz OYUWANYGECEICL-UFFNRZRYSA-N 1 0 288.351 0.275 50 0 CCAARO C[C@H]1Cc2cc(S(=O)(=O)NCCC[NH3+])ccc2O1 ZINC000097229275 349635658 /nfs/dbraw/zinc/63/56/58/349635658.db2.gz GDSVVPKJDANVRM-VIFPVBQESA-N 1 0 270.354 0.637 50 0 CCAARO Cc1cc(F)c(S(=O)(=O)NCCC[NH3+])cc1F ZINC000097229287 349635815 /nfs/dbraw/zinc/63/58/15/349635815.db2.gz ZJAQPEWGXYRPLO-UHFFFAOYSA-N 1 0 264.297 0.900 50 0 CCAARO COCCn1ccnc1CN1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000097446856 349641437 /nfs/dbraw/zinc/64/14/37/349641437.db2.gz NNAFWDZZRFAGHF-CQSZACIVSA-N 1 0 293.415 0.009 50 0 CCAARO CC(C)(C)NC(=O)CN1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000097356887 349639039 /nfs/dbraw/zinc/63/90/39/349639039.db2.gz BPLFRESWPLREBG-ZDUSSCGKSA-N 1 0 283.416 0.555 50 0 CCAARO CC[NH+]1CCC(N2C[C@@H](CO)[C@H](c3nc(C)no3)C2)CC1 ZINC000253413379 352534103 /nfs/dbraw/zinc/53/41/03/352534103.db2.gz URDOLZSBNTVTBO-GXTWGEPZSA-N 1 0 294.399 0.870 50 0 CCAARO CC[C@@H](C)S(=O)(=O)N1C[C@@H]2[C@@H](C[NH+](C)C)[C@@H]2C1 ZINC000101768306 349669665 /nfs/dbraw/zinc/66/96/65/349669665.db2.gz HTTVRKNAMRXDMU-KKOKHZNYSA-N 1 0 260.403 0.854 50 0 CCAARO CC(C)N1C(=O)N[C@]2(CC[N@H+](C[C@H]3CCOC3)C2)C1=O ZINC000107503702 349737923 /nfs/dbraw/zinc/73/79/23/349737923.db2.gz PSSLGFGXHQNZHY-RISCZKNCSA-N 1 0 281.356 0.428 50 0 CCAARO c1c[nH]c(C[NH2+][C@@H]2CCCN(c3cccnn3)C2)n1 ZINC000108879805 349752186 /nfs/dbraw/zinc/75/21/86/349752186.db2.gz SFUUMEMUJNGNRW-LLVKDONJSA-N 1 0 258.329 0.958 50 0 CCAARO c1cnn(C[C@H]2C[N@H+](CCC3OCCO3)CCO2)c1 ZINC000097161641 185551456 /nfs/dbraw/zinc/55/14/56/185551456.db2.gz MGPMPWGJOIKWQW-GFCCVEGCSA-N 1 0 267.329 0.347 50 0 CCAARO CC(=O)N1CCC(C(=O)N2CCOC[C@@H]2C[NH+](C)C)CC1 ZINC000085469732 179075322 /nfs/dbraw/zinc/07/53/22/179075322.db2.gz ZEXJMJFGIVHVMZ-AWEZNQCLSA-N 1 0 297.399 0.034 50 0 CCAARO CN(Cc1ncnn1C)CC(C)(C)C[NH+]1CCOCC1 ZINC000124267082 136823323 /nfs/dbraw/zinc/82/33/23/136823323.db2.gz NXUMZXIRNMVVPL-UHFFFAOYSA-N 1 0 281.404 0.605 50 0 CCAARO C[NH+](C)CCNC(=O)CCN1C(=O)c2ccccc2C1=O ZINC000002471686 347967885 /nfs/dbraw/zinc/96/78/85/347967885.db2.gz PWOKBDKKDCEZJR-UHFFFAOYSA-N 1 0 289.335 0.351 50 0 CCAARO Cc1nnc(NC(=O)CSc2nc(N)cc(N)[nH+]2)s1 ZINC000002768858 347972369 /nfs/dbraw/zinc/97/23/69/347972369.db2.gz RETFUSCQZDUZCU-UHFFFAOYSA-N 1 0 297.369 0.532 50 0 CCAARO CCOc1ccccc1NC(=O)C(=O)NCC[NH+](C)C ZINC000002858567 347973794 /nfs/dbraw/zinc/97/37/94/347973794.db2.gz RDOVJLRMWBFXJB-UHFFFAOYSA-N 1 0 279.340 0.702 50 0 CCAARO OCC[NH+](CCO)C[C@H](O)COc1ccc(Cl)cc1 ZINC000003156016 347977424 /nfs/dbraw/zinc/97/74/24/347977424.db2.gz YPCVVPQDVRFLMB-LBPRGKRZSA-N 1 0 289.759 0.366 50 0 CCAARO COc1ccc(S(=O)(=O)NCCC[NH+](C)C)cc1 ZINC000002903091 347974675 /nfs/dbraw/zinc/97/46/75/347974675.db2.gz YZBBSSZXGACKRA-UHFFFAOYSA-N 1 0 272.370 0.925 50 0 CCAARO Cc1ccc(S(=O)(=O)N[C@H](CCCC[NH3+])C(N)=O)cc1 ZINC000003874369 347986372 /nfs/dbraw/zinc/98/63/72/347986372.db2.gz VXJGTHYSPVFPJE-GFCCVEGCSA-N 1 0 299.396 0.256 50 0 CCAARO Cc1cccc(N2CCN(S(=O)(=O)CC[NH3+])CC2)c1 ZINC000011755721 348018462 /nfs/dbraw/zinc/01/84/62/348018462.db2.gz XSZCDZFZAFIVCS-UHFFFAOYSA-N 1 0 283.397 0.406 50 0 CCAARO NC(=O)C1CC[NH+](C[C@@H](O)COc2ccccc2F)CC1 ZINC000003343075 347981709 /nfs/dbraw/zinc/98/17/09/347981709.db2.gz KMNRRJPVHZUTFS-GFCCVEGCSA-N 1 0 296.342 0.763 50 0 CCAARO COc1ccc(CN2CC[NH+](CCO)CC2)c(OC)c1 ZINC000019606990 348065634 /nfs/dbraw/zinc/06/56/34/348065634.db2.gz VSSDIGTYXJQFAO-UHFFFAOYSA-N 1 0 280.368 0.814 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CCN(C(=O)C2CCCCC2)CC1 ZINC000019677382 348066692 /nfs/dbraw/zinc/06/66/92/348066692.db2.gz YDSJJWOQULIJJK-AWEZNQCLSA-N 1 0 293.411 0.990 50 0 CCAARO Nc1nc2cc(C(=O)N3CCO[C@@H](C[NH3+])C3)ccc2s1 ZINC000019770677 348069419 /nfs/dbraw/zinc/06/94/19/348069419.db2.gz XXZZBDVUJVMPKN-VIFPVBQESA-N 1 0 292.364 0.678 50 0 CCAARO O=c1nncc(N2CC[NH+](C3CCCCC3)CC2)[nH]1 ZINC000019795450 348070127 /nfs/dbraw/zinc/07/01/27/348070127.db2.gz UMTOTNFGRQFYNB-UHFFFAOYSA-N 1 0 263.345 0.620 50 0 CCAARO CC(C)N(CC[NH2+][C@H]1CCS(=O)(=O)C1)C(C)C ZINC000019803686 348071133 /nfs/dbraw/zinc/07/11/33/348071133.db2.gz SNPWZMCAOWAXOA-LBPRGKRZSA-N 1 0 262.419 0.882 50 0 CCAARO CCCNC(=O)NC(=O)CN1CC[NH+](C2CCCC2)CC1 ZINC000027118795 348096887 /nfs/dbraw/zinc/09/68/87/348096887.db2.gz LEJWUXGNYSHOQH-UHFFFAOYSA-N 1 0 296.415 0.782 50 0 CCAARO COc1ccc(C(=O)N[C@H]2CC[NH2+]C2)c(OC)c1 ZINC000036286720 348164170 /nfs/dbraw/zinc/16/41/70/348164170.db2.gz NNLUZAHNJQEBDF-VIFPVBQESA-N 1 0 250.298 0.796 50 0 CCAARO COc1ccccc1S(=O)(=O)N1CCC[C@H]([NH3+])C1 ZINC000036297306 348164937 /nfs/dbraw/zinc/16/49/37/348164937.db2.gz CYXVGTYTZABGEX-JTQLQIEISA-N 1 0 270.354 0.807 50 0 CCAARO COc1ccc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1OC ZINC000036750327 348169435 /nfs/dbraw/zinc/16/94/35/348169435.db2.gz VRMMKXSPUIXDNT-QWRGUYRKSA-N 1 0 280.324 0.043 50 0 CCAARO COCc1cccc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)c1 ZINC000038011002 348222774 /nfs/dbraw/zinc/22/27/74/348222774.db2.gz DDHBGFATWPTVMP-QWHCGFSZSA-N 1 0 264.325 0.172 50 0 CCAARO O=C(Nc1cnn(Cc2ccccc2)c1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037770094 348203131 /nfs/dbraw/zinc/20/31/31/348203131.db2.gz HKFSKMAHYYEBKX-KBPBESRZSA-N 1 0 286.335 0.593 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)c2ccc(F)cc2F)CCO1 ZINC000041161775 348249381 /nfs/dbraw/zinc/24/93/81/348249381.db2.gz WQTAIJYPHVRHQH-SECBINFHSA-N 1 0 256.252 0.765 50 0 CCAARO C[C@H](O)CNC(=O)NC1CC[NH+](Cc2ccccn2)CC1 ZINC000043002211 348304004 /nfs/dbraw/zinc/30/40/04/348304004.db2.gz TZSIIWNNSNEREF-LBPRGKRZSA-N 1 0 292.383 0.726 50 0 CCAARO Cc1cc(NC(=O)NC[C@@H](O)C[NH+]2CCCCC2)no1 ZINC000043177051 348305818 /nfs/dbraw/zinc/30/58/18/348305818.db2.gz HKLZQBKJMMVUDK-LLVKDONJSA-N 1 0 282.344 0.951 50 0 CCAARO O=C(CC[NH+]1CCN(c2ccccn2)CC1)NC1CC1 ZINC000045735143 348340767 /nfs/dbraw/zinc/34/07/67/348340767.db2.gz PFQQGXLCIDUJOG-UHFFFAOYSA-N 1 0 274.368 0.872 50 0 CCAARO COC[C@H](O)C[N@H+](C)CCCn1c(=O)[nH]c2ccccc21 ZINC000050117909 348468553 /nfs/dbraw/zinc/46/85/53/348468553.db2.gz RWNQEYQOMITDTJ-GFCCVEGCSA-N 1 0 293.367 0.659 50 0 CCAARO COC(=O)[C@@H]1[C@H](C(=O)OC)[C@H]2CCC[N@@H+]2C1(C)C ZINC000054969049 348566101 /nfs/dbraw/zinc/56/61/01/348566101.db2.gz QZOLDQZLTJTYLN-BBBLOLIVSA-N 1 0 255.314 0.821 50 0 CCAARO CCn1cnnc1C[NH2+]C[C@@H]1CNc2ccnn2C1 ZINC000058305354 348625424 /nfs/dbraw/zinc/62/54/24/348625424.db2.gz SSCNQZPQAZULCI-SNVBAGLBSA-N 1 0 261.333 0.326 50 0 CCAARO CCOc1ccc(C(=O)NC[C@H]2CN(C)CCO2)cn1 ZINC000058404870 348626617 /nfs/dbraw/zinc/62/66/17/348626617.db2.gz NCADEXBHTLNZQT-LBPRGKRZSA-N 1 0 279.340 0.541 50 0 CCAARO Cc1noc(C)c1NC(=O)N1CCN2CC[N@@H+](C)C[C@@H]2C1 ZINC000065393612 348712960 /nfs/dbraw/zinc/71/29/60/348712960.db2.gz AVXCUGCWVUVKMX-GFCCVEGCSA-N 1 0 293.371 0.755 50 0 CCAARO Cc1nnc(CNc2nc(C)nc3c2CC[N@H+](C)CC3)[nH]1 ZINC000065458666 348717341 /nfs/dbraw/zinc/71/73/41/348717341.db2.gz KWDLMJCMPDLFBB-UHFFFAOYSA-N 1 0 287.371 0.854 50 0 CCAARO CN(c1cccc(C(=O)NCC[NH+](C)C)c1)S(C)(=O)=O ZINC000065364500 348710927 /nfs/dbraw/zinc/71/09/27/348710927.db2.gz FPZJMMKSUFTLCX-UHFFFAOYSA-N 1 0 299.396 0.374 50 0 CCAARO CC(C)C[NH+]1CCC2(CC1)C(=O)NCCCN2C ZINC000067649420 348780770 /nfs/dbraw/zinc/78/07/70/348780770.db2.gz UZRJCOLMGKOPOZ-UHFFFAOYSA-N 1 0 253.390 0.929 50 0 CCAARO COc1c(F)ccc(C(=O)N2CCO[C@@H](C[NH3+])C2)c1F ZINC000067678358 348781691 /nfs/dbraw/zinc/78/16/91/348781691.db2.gz SRILGDIPWAFAAQ-QMMMGPOBSA-N 1 0 286.278 0.773 50 0 CCAARO CSCC[C@@H](CO)Nc1cc(C[NH3+])nc(C)n1 ZINC000067674722 348781814 /nfs/dbraw/zinc/78/18/14/348781814.db2.gz HZFUAVIQINKPCB-VIFPVBQESA-N 1 0 256.375 0.770 50 0 CCAARO O=C1N(Cc2ccccc2F)CCC[C@]1(O)C[NH2+]CCO ZINC000067741586 348783358 /nfs/dbraw/zinc/78/33/58/348783358.db2.gz RADVYHVOWFUSCZ-HNNXBMFYSA-N 1 0 296.342 0.261 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCC2(C1)CC[NH2+]CC2 ZINC000067785565 348784884 /nfs/dbraw/zinc/78/48/84/348784884.db2.gz OVQQIDCQYSSBTR-UHFFFAOYSA-N 1 0 298.412 0.791 50 0 CCAARO C[NH+]1CCC2(CCN(C(=O)N3CCOCC3)C2)CC1 ZINC000067784928 348785036 /nfs/dbraw/zinc/78/50/36/348785036.db2.gz GPEIORIVSWXVDV-UHFFFAOYSA-N 1 0 267.373 0.856 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)C1(c2ccccc2)CC1 ZINC000067855117 348787611 /nfs/dbraw/zinc/78/76/11/348787611.db2.gz OOWGZLIKYDWYGT-STQMWFEESA-N 1 0 287.363 0.392 50 0 CCAARO CCn1nc(C)c(C[NH2+]C[C@H]2CN(C)CCO2)c1C ZINC000069347294 348841777 /nfs/dbraw/zinc/84/17/77/348841777.db2.gz MZLSFIHELSCVCF-ZDUSSCGKSA-N 1 0 266.389 0.940 50 0 CCAARO O=C(C[NH+]1CCCC1)N1CCN(C[C@@H]2CCCCO2)CC1 ZINC000069586546 348852945 /nfs/dbraw/zinc/85/29/45/348852945.db2.gz DXWOKFDPDHVXGW-HNNXBMFYSA-N 1 0 295.427 0.796 50 0 CCAARO CC(=O)N1CCC[C@H]1[C@H]1CCC[N@@H+]1CC(=O)NCC1CC1 ZINC000069597820 348854493 /nfs/dbraw/zinc/85/44/93/348854493.db2.gz ADKLQASUSHEHCD-CABCVRRESA-N 1 0 293.411 0.988 50 0 CCAARO CC(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1CC(=O)NCC1CC1 ZINC000069597816 348854590 /nfs/dbraw/zinc/85/45/90/348854590.db2.gz ADKLQASUSHEHCD-HUUCEWRRSA-N 1 0 293.411 0.988 50 0 CCAARO Cc1nnc(CN2CC[NH+](C[C@H](O)C(C)(C)C)CC2)o1 ZINC000069655206 348856482 /nfs/dbraw/zinc/85/64/82/348856482.db2.gz QYUGCKLMQPAWTC-LBPRGKRZSA-N 1 0 282.388 0.903 50 0 CCAARO Cn1cc([C@H]2CCC[N@@H+]2CCCNS(C)(=O)=O)cn1 ZINC000069698069 348857354 /nfs/dbraw/zinc/85/73/54/348857354.db2.gz OHZNJLCRANEMJA-GFCCVEGCSA-N 1 0 286.401 0.496 50 0 CCAARO COC[C@@H](C)C(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069772146 348860902 /nfs/dbraw/zinc/86/09/02/348860902.db2.gz ASMLEMUXLWOAQH-CHWSQXEVSA-N 1 0 286.416 0.820 50 0 CCAARO CCc1nc(CN2CCO[C@@H](C[NH+](C)C)C2)no1 ZINC000069815908 348862453 /nfs/dbraw/zinc/86/24/53/348862453.db2.gz TVVDOHBLIPNCAJ-JTQLQIEISA-N 1 0 254.334 0.394 50 0 CCAARO CC[C@H]1CN(CC(=O)N2CCCC2)CC[N@@H+]1CCOC ZINC000069842209 348862919 /nfs/dbraw/zinc/86/29/19/348862919.db2.gz NSNYDMJYXCGKJI-AWEZNQCLSA-N 1 0 283.416 0.651 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)NCCN1CCOCC1 ZINC000070040102 348869535 /nfs/dbraw/zinc/86/95/35/348869535.db2.gz HKVDJFCIZVKMLR-CYBMUJFWSA-N 1 0 284.404 0.102 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)[C@@H]2COc3ccccc32)CCO1 ZINC000070389438 348885502 /nfs/dbraw/zinc/88/55/02/348885502.db2.gz AKHMRRZHDUYLRO-CMPLNLGQSA-N 1 0 262.309 0.349 50 0 CCAARO CO[C@H]1CN(C(=O)CCCc2cn[nH]c2)CC[C@H]1[NH3+] ZINC000071751017 348909776 /nfs/dbraw/zinc/90/97/76/348909776.db2.gz MHUIBDFPGPBTPL-NEPJUHHUSA-N 1 0 266.345 0.307 50 0 CCAARO COCC[N@H+](CCNC(=O)N1C[C@H](C)O[C@@H](C)C1)C1CC1 ZINC000071796312 348911826 /nfs/dbraw/zinc/91/18/26/348911826.db2.gz WOBYOLQLHIFABK-STQMWFEESA-N 1 0 299.415 0.916 50 0 CCAARO CC(C)OCC[NH+]1CCN(CCn2ccccc2=O)CC1 ZINC000075603090 349040963 /nfs/dbraw/zinc/04/09/63/349040963.db2.gz AXVHSCGWQAGBOM-UHFFFAOYSA-N 1 0 293.411 0.891 50 0 CCAARO Cc1ccc(C(=O)NCCCC[NH+]2CCOCC2)c(=O)[nH]1 ZINC000075120086 349022407 /nfs/dbraw/zinc/02/24/07/349022407.db2.gz YWKHDWKJDBEVKW-UHFFFAOYSA-N 1 0 293.367 0.526 50 0 CCAARO C[C@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)c1ccc2c(c1)COC2 ZINC000078898975 349158990 /nfs/dbraw/zinc/15/89/90/349158990.db2.gz LBJVZMBXQFKYIF-HZMBPMFUSA-N 1 0 296.392 0.945 50 0 CCAARO [NH3+]CCN(Cc1ccccc1)S(=O)(=O)C1CC1 ZINC000080935282 349233848 /nfs/dbraw/zinc/23/38/48/349233848.db2.gz NMVVSTQCMMDVHL-UHFFFAOYSA-N 1 0 254.355 0.940 50 0 CCAARO CC[C@@H]1CN(C(=O)CCn2cnnn2)CC[N@@H+]1C(C)C ZINC000082138271 349291001 /nfs/dbraw/zinc/29/10/01/349291001.db2.gz JMBLBPAQJOBQBV-GFCCVEGCSA-N 1 0 280.376 0.394 50 0 CCAARO COC(=O)C[C@@H]1CN(CC[NH+]2CCCCC2)CCO1 ZINC000089400690 349383658 /nfs/dbraw/zinc/38/36/58/349383658.db2.gz YYTIYIMFFUUFFO-CYBMUJFWSA-N 1 0 270.373 0.736 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2ncccc2O)CC1 ZINC000089414313 349385464 /nfs/dbraw/zinc/38/54/64/349385464.db2.gz CGRGHVMHYVLQNK-UHFFFAOYSA-N 1 0 293.367 0.875 50 0 CCAARO CC(=O)N1CCN([C@H]2C[N@@H+](Cc3ccno3)C[C@H]2C)CC1 ZINC000089937288 349415015 /nfs/dbraw/zinc/41/50/15/349415015.db2.gz JSMGUDKQBRPVMS-DOMZBBRYSA-N 1 0 292.383 0.659 50 0 CCAARO COCC[N@@H+]1CCN(Cc2cccc(C(N)=O)c2)C[C@H]1C ZINC000089939239 349415219 /nfs/dbraw/zinc/41/52/19/349415219.db2.gz ODPMNGQBSIGYEA-CYBMUJFWSA-N 1 0 291.395 0.938 50 0 CCAARO CCOc1cc(N2CC[NH+]([C@@H](CC)CO)CC2)ncn1 ZINC000125864053 350132338 /nfs/dbraw/zinc/13/23/38/350132338.db2.gz POANFSWBKJEZLH-LBPRGKRZSA-N 1 0 280.372 0.768 50 0 CCAARO CN(C)C(=O)C[N@@H+]1CCC[C@](CO)(CC2CC2)C1 ZINC000092046754 180312320 /nfs/dbraw/zinc/31/23/20/180312320.db2.gz RWGAPOAPDSXTAZ-AWEZNQCLSA-N 1 0 254.374 0.949 50 0 CCAARO Cn1cncc1C[NH2+]C[C@H]1CN(C2CC2)CCO1 ZINC000106379592 186111865 /nfs/dbraw/zinc/11/18/65/186111865.db2.gz CXWXLHXICTYHMA-ZDUSSCGKSA-N 1 0 250.346 0.373 50 0 CCAARO CC(C)Oc1ccc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000151017777 350489207 /nfs/dbraw/zinc/48/92/07/350489207.db2.gz RFAFSWUTKCABFA-JSGCOSHPSA-N 1 0 278.352 0.813 50 0 CCAARO CN(C)C(=O)c1cn(CC[C@H]2CCCC[NH2+]2)nn1 ZINC000169793073 350840461 /nfs/dbraw/zinc/84/04/61/350840461.db2.gz YYHWBHSBQSNYAP-SNVBAGLBSA-N 1 0 251.334 0.512 50 0 CCAARO C[C@H](O)C[N@H+](CC(=O)N[C@@H](C)c1ccco1)[C@@H](C)CO ZINC000170604027 350847956 /nfs/dbraw/zinc/84/79/56/350847956.db2.gz FDUULUGABCXUBQ-SRVKXCTJSA-N 1 0 284.356 0.520 50 0 CCAARO C[C@H]1CCCN(S(=O)(=O)N2CCC[C@@H]2C[NH3+])C1 ZINC000111372757 186408624 /nfs/dbraw/zinc/40/86/24/186408624.db2.gz XGLSZGZIPJJKHS-WDEREUQCSA-N 1 0 261.391 0.386 50 0 CCAARO Cn1c(CNC(=O)[C@H]2C[NH2+]CCO2)nc2ccccc21 ZINC000188038346 351569235 /nfs/dbraw/zinc/56/92/35/351569235.db2.gz QIAJOFDDZBLIHI-GFCCVEGCSA-N 1 0 274.324 0.178 50 0 CCAARO C[C@H]1CN(C(=O)c2ccncc2)CC[N@@H+]1CC(C)(C)O ZINC000188643648 351613760 /nfs/dbraw/zinc/61/37/60/351613760.db2.gz ARBSCKGAWSZLAQ-LBPRGKRZSA-N 1 0 277.368 0.999 50 0 CCAARO C[C@@H]1OCC[C@@H]1NC(=O)N1CC[C@@H](C[NH+](C)C)C1 ZINC000195570486 351919042 /nfs/dbraw/zinc/91/90/42/351919042.db2.gz MCFJXOFFQZTADB-SRVKXCTJSA-N 1 0 255.362 0.757 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CCCCN1S(=O)(=O)c1ccccn1 ZINC000195555175 351919467 /nfs/dbraw/zinc/91/94/67/351919467.db2.gz FCKLUGLMINZLSO-MNOVXSKESA-N 1 0 269.370 0.972 50 0 CCAARO COc1ccc(CN2CCO[C@H](CC[NH3+])C2)cc1O ZINC000215296830 351935172 /nfs/dbraw/zinc/93/51/72/351935172.db2.gz VIUXJIGZOXPWSV-GFCCVEGCSA-N 1 0 266.341 0.950 50 0 CCAARO Cc1ccc(C(=O)N2CCN([C@H]3CC[NH2+]C3)CC2)cc1O ZINC000215407918 351935648 /nfs/dbraw/zinc/93/56/48/351935648.db2.gz KBKVWRKYPBNHQQ-AWEZNQCLSA-N 1 0 289.379 0.820 50 0 CCAARO CCn1ncnc1C[NH+]1CCC2(COC(=O)O2)CC1 ZINC000215450541 351936050 /nfs/dbraw/zinc/93/60/50/351936050.db2.gz CBSJALFUQSLEDA-UHFFFAOYSA-N 1 0 266.301 0.799 50 0 CCAARO Cn1cccc1C(=O)NCC[NH+]1CCC(O)CC1 ZINC000218994661 351963645 /nfs/dbraw/zinc/96/36/45/351963645.db2.gz ZDQOFQCADMNGHF-UHFFFAOYSA-N 1 0 251.330 0.212 50 0 CCAARO COCCn1cncc1CNC(=O)C[NH+]1CCCC1 ZINC000220328828 351972802 /nfs/dbraw/zinc/97/28/02/351972802.db2.gz GAAUWNJXWKLILB-UHFFFAOYSA-N 1 0 266.345 0.242 50 0 CCAARO [NH3+][C@H]1[C@@H]2C=C[C@@H](O2)[C@H]1C(=O)NCCCc1ccccn1 ZINC000220494398 351974021 /nfs/dbraw/zinc/97/40/21/351974021.db2.gz FTUZWOGPUGTZDZ-RQJABVFESA-N 1 0 273.336 0.411 50 0 CCAARO Cc1nnnn1CCC(=O)N1CC([NH+]2CCCCC2)C1 ZINC000223919407 351992278 /nfs/dbraw/zinc/99/22/78/351992278.db2.gz YZDIKTJGVMJKKC-UHFFFAOYSA-N 1 0 278.360 0.068 50 0 CCAARO Cn1cc(CCNC(=O)N[C@H]2CC[N@@H+]3CCCC[C@@H]23)cn1 ZINC000229187908 352087810 /nfs/dbraw/zinc/08/78/10/352087810.db2.gz FUKIVJOHMLMBHJ-KBPBESRZSA-N 1 0 291.399 0.889 50 0 CCAARO CCc1cnc(CN(C)[C@@H]2CC[N@H+](C[C@@H](O)COC)C2)o1 ZINC000229830173 352096830 /nfs/dbraw/zinc/09/68/30/352096830.db2.gz RIWOUXFCETYLNJ-CHWSQXEVSA-N 1 0 297.399 0.750 50 0 CCAARO CC(=O)NCc1ccc(C(=O)N2CCC[C@H]2C[NH3+])cc1 ZINC000236664209 352203320 /nfs/dbraw/zinc/20/33/20/352203320.db2.gz GSNVHZFLLLPONJ-AWEZNQCLSA-N 1 0 275.352 0.886 50 0 CCAARO CC(=O)NCc1ccc(C(=O)N2CCC[C@@H]2C[NH3+])cc1 ZINC000236664069 352203661 /nfs/dbraw/zinc/20/36/61/352203661.db2.gz GSNVHZFLLLPONJ-CQSZACIVSA-N 1 0 275.352 0.886 50 0 CCAARO CN1CCO[C@@H](C(=O)N2CCC[N@@H+]3CCC[C@H]3C2)C1 ZINC000245338634 352317324 /nfs/dbraw/zinc/31/73/24/352317324.db2.gz NKWYMAHCDKLDKM-QWHCGFSZSA-N 1 0 267.373 0.014 50 0 CCAARO Cc1cc(N)n(CC(=O)NCCNc2cc(C)cc[nH+]2)n1 ZINC000240662546 352304626 /nfs/dbraw/zinc/30/46/26/352304626.db2.gz PLZJHIIDKOEAGU-UHFFFAOYSA-N 1 0 288.355 0.705 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N[C@@H]2CCC[NH2+][C@H]2C)C1 ZINC000246641280 352376898 /nfs/dbraw/zinc/37/68/98/352376898.db2.gz VQHUWJJPTLIVMN-GRYCIOLGSA-N 1 0 275.418 0.693 50 0 CCAARO Cn1nccc1CCC(=O)N[C@H]1CC[C@@H]([NH3+])CC1 ZINC000248030838 352430107 /nfs/dbraw/zinc/43/01/07/352430107.db2.gz KYZQOXHJDCRDEU-PHIMTYICSA-N 1 0 250.346 0.739 50 0 CCAARO COCc1nc2n(n1)CCC[C@@H]2N[C@@H]1C[C@H](C)[N@H+](C)C1 ZINC000252477293 352515627 /nfs/dbraw/zinc/51/56/27/352515627.db2.gz LNQJVUPBNCJHBC-TUAOUCFPSA-N 1 0 279.388 0.942 50 0 CCAARO C[C@H](Cc1cnccn1)[N@H+](C)CCn1cc[nH]c1=O ZINC000252486836 352516553 /nfs/dbraw/zinc/51/65/53/352516553.db2.gz HPFIOMJHYMOQQK-LLVKDONJSA-N 1 0 261.329 0.529 50 0 CCAARO CC[N@@H+]1CC[C@H]2[C@H](C1)OCCN2C(=O)C1=COCCO1 ZINC000252501919 352517291 /nfs/dbraw/zinc/51/72/91/352517291.db2.gz ULLHDUCWSVXUSR-RYUDHWBXSA-N 1 0 282.340 0.196 50 0 CCAARO Nc1nc(NCCc2ncc[nH]2)cc([C@H]2C[C@@H]([NH3+])C2)n1 ZINC000252528043 352519233 /nfs/dbraw/zinc/51/92/33/352519233.db2.gz DYWYXNKRWCWSEW-DTORHVGOSA-N 1 0 273.344 0.641 50 0 CCAARO CN(Cc1cccnc1)C(=O)[C@H]([NH3+])C1CCOCC1 ZINC000262048091 352573041 /nfs/dbraw/zinc/57/30/41/352573041.db2.gz QRJALZBOLBGLFN-CYBMUJFWSA-N 1 0 263.341 0.794 50 0 CCAARO COc1ccccc1[C@H](O)CNC(=O)[C@@H]1CCCC[NH2+]1 ZINC000154301494 188134775 /nfs/dbraw/zinc/13/47/75/188134775.db2.gz SNHHAQBACLCKPW-QWHCGFSZSA-N 1 0 278.352 0.987 50 0 CCAARO COc1ccccc1[C@@H](O)CNC(=O)[C@@H]1CCCC[NH2+]1 ZINC000154301594 188134947 /nfs/dbraw/zinc/13/49/47/188134947.db2.gz SNHHAQBACLCKPW-STQMWFEESA-N 1 0 278.352 0.987 50 0 CCAARO Cc1oncc1C(=O)NCC1(C[NH+]2CCN(C)CC2)CC1 ZINC000299758705 354047641 /nfs/dbraw/zinc/04/76/41/354047641.db2.gz LDNFOWPEMGLKFH-UHFFFAOYSA-N 1 0 292.383 0.740 50 0 CCAARO COC[C@H]1CN(C(=O)[C@@H]([NH3+])c2ccccc2)CCO1 ZINC000299753636 354047883 /nfs/dbraw/zinc/04/78/83/354047883.db2.gz YVWYRRYUWIEELR-OLZOCXBDSA-N 1 0 264.325 0.560 50 0 CCAARO CC(=O)N[C@H]1CC[N@H+](CCc2c(C)n[nH]c2C)C1 ZINC000299758954 354048407 /nfs/dbraw/zinc/04/84/07/354048407.db2.gz MJRQRWHZJWXDEB-LBPRGKRZSA-N 1 0 250.346 0.779 50 0 CCAARO O=C(c1cn[nH]n1)N1C[C@H]2CC[C@H](C[N@H+]2CC2CC2)C1 ZINC000299763737 354048834 /nfs/dbraw/zinc/04/88/34/354048834.db2.gz QKBIAVDNGOMQQN-VXGBXAGGSA-N 1 0 275.356 0.751 50 0 CCAARO O=S(=O)(N1CCCCC1)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000367887446 357289317 /nfs/dbraw/zinc/28/93/17/357289317.db2.gz SGQMVKARXPTVNO-CYBMUJFWSA-N 1 0 287.429 0.793 50 0 CCAARO CCN1CCO[C@H](C(=O)Nc2cccc3c2C[NH2+]CC3)C1 ZINC000375957074 357419707 /nfs/dbraw/zinc/41/97/07/357419707.db2.gz GZFBBWRTEJLNEU-HNNXBMFYSA-N 1 0 289.379 0.992 50 0 CCAARO Cc1noc(C)c1C[N@H+]1CC[C@]2(C1)C(=O)N(C)C(=O)N2C ZINC000409420597 358111596 /nfs/dbraw/zinc/11/15/96/358111596.db2.gz DHDMZSUPGMTNKO-AWEZNQCLSA-N 1 0 292.339 0.760 50 0 CCAARO CCCOC[C@@H]1CCN(C(=O)CN2CCC[N@H+](C)CC2)C1 ZINC000584886883 359226822 /nfs/dbraw/zinc/22/68/22/359226822.db2.gz QKWCBHCJHQSQKC-OAHLLOKOSA-N 1 0 297.443 0.899 50 0 CCAARO COc1ccc([C@@H]([NH3+])CC(=O)NCCO)cc1OC ZINC000584888407 359228088 /nfs/dbraw/zinc/22/80/88/359228088.db2.gz CVJXTDDXAQBJPR-JTQLQIEISA-N 1 0 268.313 0.202 50 0 CCAARO C[NH+](C)C[C@@H]1COCCN(C(=O)c2ccc(O)cn2)C1 ZINC000584894912 359235350 /nfs/dbraw/zinc/23/53/50/359235350.db2.gz YDXJFBMTAQKMBW-NSHDSACASA-N 1 0 279.340 0.437 50 0 CCAARO CCS(=O)(=O)NC[C@H](C)[NH2+]CC(C)(C)N1CCCC1 ZINC000584900087 359240588 /nfs/dbraw/zinc/24/05/88/359240588.db2.gz ANMDQVLGDZEXHR-LBPRGKRZSA-N 1 0 291.461 0.778 50 0 CCAARO CCS(=O)(=O)NC[C@@H](C)[NH2+]CC(C)(C)N1CCCC1 ZINC000584900086 359240618 /nfs/dbraw/zinc/24/06/18/359240618.db2.gz ANMDQVLGDZEXHR-GFCCVEGCSA-N 1 0 291.461 0.778 50 0 CCAARO COCC[N@@H+]1CC[C@@H](C(=O)N(C)CC2(C)COC2)C1 ZINC000584902201 359243108 /nfs/dbraw/zinc/24/31/08/359243108.db2.gz XGBJAXFTQIOXMM-GFCCVEGCSA-N 1 0 270.373 0.450 50 0 CCAARO C[N@H+](CCO)C1CCN(C(=O)C[C@@H]2CCOC2)CC1 ZINC000584902113 359243145 /nfs/dbraw/zinc/24/31/45/359243145.db2.gz KLACNVMCTVGDID-LBPRGKRZSA-N 1 0 270.373 0.328 50 0 CCAARO Cc1ncn(CCNC(=O)CN2CCC[N@@H+](C)CC2)c1C ZINC000584903461 359244016 /nfs/dbraw/zinc/24/40/16/359244016.db2.gz LUPIQJCYCQWIKB-UHFFFAOYSA-N 1 0 293.415 0.254 50 0 CCAARO O=C(NCc1nnc(-c2ccccc2)[nH]1)[C@@H]1C[NH2+]CCO1 ZINC000584903745 359244477 /nfs/dbraw/zinc/24/44/77/359244477.db2.gz GQQYWLDBARZZBJ-NSHDSACASA-N 1 0 287.323 0.076 50 0 CCAARO CN(C[C@H]1CC[N@H+](C)C1)C(=O)c1nc2cccnc2[nH]1 ZINC000584884580 359224054 /nfs/dbraw/zinc/22/40/54/359224054.db2.gz GFOUGZFGOCCEMM-JTQLQIEISA-N 1 0 273.340 0.982 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)[C@H]2COc3ccccc3C2)CCO1 ZINC000110539625 283522667 /nfs/dbraw/zinc/52/26/67/283522667.db2.gz ZTKGMZYCNJFBCI-OLZOCXBDSA-N 1 0 276.336 0.424 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CCC[C@H]1CN1C[C@@H](C)O[C@@H](C)C1 ZINC000166153560 296014203 /nfs/dbraw/zinc/01/42/03/296014203.db2.gz HGMSEJWIYYSGPV-XQHKEYJVSA-N 1 0 269.389 0.434 50 0 CCAARO CCOC(=O)[C@@H]1CCC[N@H+](C[C@@H](O)Cn2cccn2)C1 ZINC000178568904 189127900 /nfs/dbraw/zinc/12/79/00/189127900.db2.gz WGBARWOESWCSHJ-CHWSQXEVSA-N 1 0 281.356 0.519 50 0 CCAARO C[NH2+]C[C@H]1CCN(C(=O)CN2CCCCCCC2=O)C1 ZINC000179023988 189162741 /nfs/dbraw/zinc/16/27/41/189162741.db2.gz CKMMPOSQJFEMHQ-CYBMUJFWSA-N 1 0 281.400 0.847 50 0 CCAARO CC1(C)CC[C@@H](CO)[N@H+](C[C@@H](O)Cn2cccn2)C1 ZINC000621377853 366754563 /nfs/dbraw/zinc/75/45/63/366754563.db2.gz HXYCLJIDBUCMBV-QWHCGFSZSA-N 1 0 267.373 0.727 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2C[NH2+]CCO2)C[C@@H](c2ccccc2)O1 ZINC000187516979 189468820 /nfs/dbraw/zinc/46/88/20/189468820.db2.gz QXROZWMRPKIGET-YUELXQCFSA-N 1 0 290.363 0.963 50 0 CCAARO [NH3+]C1(CNS(=O)(=O)c2cncc(F)c2)CCOCC1 ZINC000624386536 367865589 /nfs/dbraw/zinc/86/55/89/367865589.db2.gz NEFBVCVZXVPDFS-UHFFFAOYSA-N 1 0 289.332 0.007 50 0 CCAARO COC(=O)[C@@H]1CN(CC[NH+]2CCCCC2)C[C@@H](C)O1 ZINC000089496906 284118004 /nfs/dbraw/zinc/11/80/04/284118004.db2.gz YRJYCGSDMWQMIM-OLZOCXBDSA-N 1 0 270.373 0.735 50 0 CCAARO Cn1cc(N2CCN(C(=O)[C@H]3CCC[C@@H]([NH3+])C3)CC2)cn1 ZINC000237692616 189887309 /nfs/dbraw/zinc/88/73/09/189887309.db2.gz NCGAZHACCZGYCC-QWHCGFSZSA-N 1 0 291.399 0.586 50 0 CCAARO [NH3+][C@H]1CCC[C@@H]1C(=O)N1CCN(Cc2ccon2)CC1 ZINC000237839318 189891527 /nfs/dbraw/zinc/89/15/27/189891527.db2.gz KXOGXUNENSWBBV-STQMWFEESA-N 1 0 278.356 0.446 50 0 CCAARO Cn1cc(C(N)=O)cc1C(=O)N1CCCC[C@H]1C[NH3+] ZINC000237874527 189892284 /nfs/dbraw/zinc/89/22/84/189892284.db2.gz YXERVURAMYBTGX-JTQLQIEISA-N 1 0 264.329 0.077 50 0 CCAARO CC[C@@H](C)[NH+]1CCN(C(=O)c2ccc3n[nH]nc3n2)CC1 ZINC000333174033 205092847 /nfs/dbraw/zinc/09/28/47/205092847.db2.gz OHNUHNICBMFIML-SNVBAGLBSA-N 1 0 288.355 0.909 50 0 CCAARO [NH3+]C[C@@H]1CCCN1C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000237958549 189895213 /nfs/dbraw/zinc/89/52/13/189895213.db2.gz VNAHFTCVOCZILK-BDAKNGLRSA-N 1 0 293.289 0.347 50 0 CCAARO CN(C)C(=O)N1CCN(C(=O)C[C@@H]2CCC[NH2+]CC2)CC1 ZINC000334214034 206202221 /nfs/dbraw/zinc/20/22/21/206202221.db2.gz SLLAFERWEHKEFU-CYBMUJFWSA-N 1 0 296.415 0.592 50 0 CCAARO O=C(c1cc(C2CC2)n[nH]1)N1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000289242398 197272720 /nfs/dbraw/zinc/27/27/20/197272720.db2.gz MXXXMFHRMSRRHK-GFCCVEGCSA-N 1 0 289.383 0.407 50 0 CCAARO C[C@@H]1CCCC[N@@H+]1Cn1cnc2c1c(=O)n(C)c(=O)n2C ZINC000000531911 388753173 /nfs/dbraw/zinc/75/31/73/388753173.db2.gz YLQFFWXTQNFLAA-SNVBAGLBSA-N 1 0 291.355 0.266 50 0 CCAARO COc1ccc(C[N@@H+]2CCCN(CC(N)=O)CC2)cc1 ZINC000022832165 388797636 /nfs/dbraw/zinc/79/76/36/388797636.db2.gz POQYJQFJAGGIGS-UHFFFAOYSA-N 1 0 277.368 0.688 50 0 CCAARO Cc1cccc(C(=O)NCCN2CC[NH+](C)CC2)c1 ZINC000022933438 388798828 /nfs/dbraw/zinc/79/88/28/388798828.db2.gz SLRGQQBHNNPZDD-UHFFFAOYSA-N 1 0 261.369 0.972 50 0 CCAARO NC(=O)C1CC[NH+](C[C@H](O)COCc2ccccc2)CC1 ZINC000023387094 388804261 /nfs/dbraw/zinc/80/42/61/388804261.db2.gz KMJIEGAWAVMXSC-HNNXBMFYSA-N 1 0 292.379 0.761 50 0 CCAARO CC1(C)CN(Cc2cn(C[C@H]3CCC[NH2+]C3)nn2)CCO1 ZINC000023505093 388805604 /nfs/dbraw/zinc/80/56/04/388805604.db2.gz DCGLPXRPZQXXOQ-ZDUSSCGKSA-N 1 0 293.415 0.889 50 0 CCAARO CC(=O)N1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1 ZINC000011961731 388777660 /nfs/dbraw/zinc/77/76/60/388777660.db2.gz BEBBTFNQZAMHAD-AWEZNQCLSA-N 1 0 275.352 0.247 50 0 CCAARO [NH3+][C@H]1CCCN(Cc2cc(=O)n3ccccc3n2)C1 ZINC000041029341 388860711 /nfs/dbraw/zinc/86/07/11/388860711.db2.gz DPEPFERXNVCBOI-NSHDSACASA-N 1 0 258.325 0.618 50 0 CCAARO CCn1nccc1CN(C)C[C@@]1(O)CCC[N@H+](C)C1 ZINC000041123511 388861346 /nfs/dbraw/zinc/86/13/46/388861346.db2.gz WEXQQRIHXBICQO-CQSZACIVSA-N 1 0 266.389 0.792 50 0 CCAARO CCn1cc(CNC[C@]2(O)CCC[N@H+](C)C2)cn1 ZINC000041124060 388861561 /nfs/dbraw/zinc/86/15/61/388861561.db2.gz CKPSDUUPUALCMR-CYBMUJFWSA-N 1 0 252.362 0.449 50 0 CCAARO COCC[N@@H+]1CCCN(C(=O)c2cc(C)on2)CC1 ZINC000048364933 388891597 /nfs/dbraw/zinc/89/15/97/388891597.db2.gz ANBRWTQRDAWEIT-UHFFFAOYSA-N 1 0 267.329 0.777 50 0 CCAARO NC(=O)NC(=O)CC[N@@H+]1CCCN(c2nccs2)CC1 ZINC000049126328 388917673 /nfs/dbraw/zinc/91/76/73/388917673.db2.gz HDXBTAOIMQXQIZ-UHFFFAOYSA-N 1 0 297.384 0.240 50 0 CCAARO COc1cccc(CO[C@@H]2CO[C@@H]3[C@@H]([NH3+])CO[C@H]23)c1 ZINC000049587760 388922176 /nfs/dbraw/zinc/92/21/76/388922176.db2.gz PTSMMCZEGIOHQM-REWJHTLYSA-N 1 0 265.309 0.705 50 0 biogenic,in-vitro CCAARO CCn1nc(C)c2ncnc(N3CC[NH+](C)CC3)c21 ZINC000057280090 388933146 /nfs/dbraw/zinc/93/31/46/388933146.db2.gz YJFYNVRGEZKOSF-UHFFFAOYSA-N 1 0 260.345 0.906 50 0 CCAARO Cn1cc(CCCNc2ncnc3c2CC[NH2+]CC3)cn1 ZINC000072417890 388962398 /nfs/dbraw/zinc/96/23/98/388962398.db2.gz NJBOLYWSRNYRPN-UHFFFAOYSA-N 1 0 286.383 0.943 50 0 CCAARO C[C@H](O)Cn1ccnc1-c1cc2n(n1)CCC[NH2+]C2 ZINC000072474242 388964286 /nfs/dbraw/zinc/96/42/86/388964286.db2.gz IDFUZZDOOCGGDX-JTQLQIEISA-N 1 0 261.329 0.621 50 0 CCAARO C[N@H+](CCNC(=O)[C@@H]1CC(=O)N(C2CCCC2)C1)C1CC1 ZINC000065443425 388943002 /nfs/dbraw/zinc/94/30/02/388943002.db2.gz YPNXCQVGKKZMHI-GFCCVEGCSA-N 1 0 293.411 0.988 50 0 CCAARO CCn1c(=O)n(C[C@@H]2CCCO2)nc1C1CC[NH2+]CC1 ZINC000065435824 388943691 /nfs/dbraw/zinc/94/36/91/388943691.db2.gz GJLLGCGSQGCRSY-LBPRGKRZSA-N 1 0 280.372 0.711 50 0 CCAARO Cc1cnn([C@H](C)[C@@H](C)[NH2+][C@H](C)C(=O)N2CCOCC2)c1 ZINC000106668891 389093662 /nfs/dbraw/zinc/09/36/62/389093662.db2.gz DMWLJFGBDHAPBA-MGPQQGTHSA-N 1 0 294.399 0.978 50 0 CCAARO CC(C)C[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1 ZINC000095960004 389043633 /nfs/dbraw/zinc/04/36/33/389043633.db2.gz NTLNLMIHVPZLAZ-VXGBXAGGSA-N 1 0 260.403 0.493 50 0 CCAARO C[C@H]1C[C@H]([NH2+]C2CCN(CC(N)=O)CC2)CN1C1CC1 ZINC000095967228 389043686 /nfs/dbraw/zinc/04/36/86/389043686.db2.gz XWIBKYSKSZGUIF-AAEUAGOBSA-N 1 0 280.416 0.151 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)CCc1ccncc1 ZINC000223102813 389143360 /nfs/dbraw/zinc/14/33/60/389143360.db2.gz AEBQLCLKBKFKFG-SLBVQIDZSA-N 1 0 289.379 0.848 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)[C@@H]2CCOc3ccccc32)CCO1 ZINC000111184190 389102952 /nfs/dbraw/zinc/10/29/52/389102952.db2.gz VCIBECYRKVTFEG-DGCLKSJQSA-N 1 0 276.336 0.739 50 0 CCAARO C[C@H]1C[C@@H]([NH3+])CCN1C(=O)c1ccc2c(c1)OCC(=O)N2 ZINC000237524975 389191028 /nfs/dbraw/zinc/19/10/28/389191028.db2.gz GJOZBWCXRMPWQW-ONGXEEELSA-N 1 0 289.335 0.969 50 0 CCAARO COC[C@H](O)CN(C)C(=O)[C@H](C)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000239722392 389201508 /nfs/dbraw/zinc/20/15/08/389201508.db2.gz CCPPLUNRWCBKGL-QNWHQSFQSA-N 1 0 272.389 0.713 50 0 CCAARO COC[C@H](O)CN(C)C(=O)[C@H](C)[NH+]1[C@H](C)CC[C@H]1C ZINC000239722391 389201515 /nfs/dbraw/zinc/20/15/15/389201515.db2.gz CCPPLUNRWCBKGL-FVCCEPFGSA-N 1 0 272.389 0.713 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000252682470 389265858 /nfs/dbraw/zinc/26/58/58/389265858.db2.gz CCEOHBAZAYVOCH-SRVKXCTJSA-N 1 0 291.417 0.024 50 0 CCAARO C[C@H](C[NH+]1CCOCC1)C(=O)NCC1(CO)CCCC1 ZINC000331033995 389290551 /nfs/dbraw/zinc/29/05/51/389290551.db2.gz KMCLGLDFDPXSSH-CYBMUJFWSA-N 1 0 284.400 0.624 50 0 CCAARO C[C@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@H](C)[NH2+]1 ZINC000153361589 389299244 /nfs/dbraw/zinc/29/92/44/389299244.db2.gz KIJXXLSOJGCDRJ-QWRGUYRKSA-N 1 0 291.351 0.373 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1cc(C(C)C)nn1C ZINC000170051441 389455132 /nfs/dbraw/zinc/45/51/32/389455132.db2.gz XSSYGMKIARTHCZ-PWSUYJOCSA-N 1 0 266.345 0.260 50 0 CCAARO O=C1[C@H]([NH2+]C2CCC2)CCCN1CCN1CCOCC1 ZINC000170072906 389455209 /nfs/dbraw/zinc/45/52/09/389455209.db2.gz RPIMZVKCGDYFBU-CQSZACIVSA-N 1 0 281.400 0.452 50 0 CCAARO CC[N@@H+]1CCC[C@@H](C(=O)N2CCN(c3nc[nH]n3)CC2)C1 ZINC000426370378 389663821 /nfs/dbraw/zinc/66/38/21/389663821.db2.gz GIRGPKQRZRCPPQ-GFCCVEGCSA-N 1 0 292.387 0.185 50 0 CCAARO C[NH2+]Cc1nnc(SCc2nonc2C)n1C ZINC000426500054 389669861 /nfs/dbraw/zinc/66/98/61/389669861.db2.gz FMYWQGZUFFGCCY-UHFFFAOYSA-N 1 0 254.319 0.518 50 0 CCAARO COc1ccc(NC(=O)N[C@H]2C[NH2+]CC[C@H]2O)cc1OC ZINC000426552234 389672529 /nfs/dbraw/zinc/67/25/29/389672529.db2.gz DJSAXPRYLZVRPZ-WDEREUQCSA-N 1 0 295.339 0.548 50 0 CCAARO O=C(Cn1nccc1[C@@H]1CCC[NH2+]C1)N1CC=CC1 ZINC000426641346 389674914 /nfs/dbraw/zinc/67/49/14/389674914.db2.gz ITYFBDVBMLAPPV-GFCCVEGCSA-N 1 0 260.341 0.749 50 0 CCAARO CCc1nc(CSc2nnc(C[NH2+]C)n2C)no1 ZINC000426661286 389676363 /nfs/dbraw/zinc/67/63/63/389676363.db2.gz OVGMUYBGVXCXPW-UHFFFAOYSA-N 1 0 268.346 0.772 50 0 CCAARO C=C1C(C(=O)OC[C@H](C)O)[N+](=O)c2ccccc2N1O ZINC000526055752 390674098 /nfs/dbraw/zinc/67/40/98/390674098.db2.gz QBSCHOUVVWWNJY-QMMMGPOBSA-N 1 0 279.272 0.639 50 0 CCAARO CS(=O)(=O)NCc1ccc(NC(=O)[C@@H]2CCC[NH2+]2)cc1 ZINC000237386940 131026744 /nfs/dbraw/zinc/02/67/44/131026744.db2.gz AGQYTPMRTRGNAE-LBPRGKRZSA-N 1 0 297.380 0.426 50 0 CCAARO CNS(=O)(=O)N1C[C@@H]2CC[N@H+](Cc3ccccc3)[C@@H]2C1 ZINC000368506081 144228855 /nfs/dbraw/zinc/22/88/55/144228855.db2.gz AAYQLNJLJCDYEY-UONOGXRCSA-N 1 0 295.408 0.657 50 0 CCAARO CCOC[C@H](O)C[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002139387 286173145 /nfs/dbraw/zinc/17/31/45/286173145.db2.gz LDBZWPHCKWRGAF-BFHYXJOUSA-N 1 0 292.379 0.665 50 0 biogenic CCAARO COc1c2c(cc3c1[C@H](C[NH3+])N(C)CC3)OCO2 ZINC000019362271 286188592 /nfs/dbraw/zinc/18/85/92/286188592.db2.gz ODLCWRPXBNVZCY-VIFPVBQESA-N 1 0 250.298 0.912 50 0 biogenic CCAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)NC2CCCCC2)C1 ZINC000049442809 411672650 /nfs/dbraw/zinc/67/26/50/411672650.db2.gz RWUCAAFREMRVKT-NSHDSACASA-N 1 0 267.373 0.633 50 0 CCAARO COC[C@H](O)CN(C)C(=O)[C@H](C)[NH+]1[C@@H](C)CC[C@@H]1C ZINC000108139640 411699801 /nfs/dbraw/zinc/69/98/01/411699801.db2.gz CCPPLUNRWCBKGL-ZDEQEGDKSA-N 1 0 272.389 0.713 50 0 CCAARO Nc1ncc(C(=O)N2CCC[C@@]3(CC[NH2+]C3)C2)s1 ZINC000534652413 411828970 /nfs/dbraw/zinc/82/89/70/411828970.db2.gz QDLDEMRFROPHIZ-LBPRGKRZSA-N 1 0 266.370 0.941 50 0 CCAARO C[C@@H](C[NH+]1CCCCCC1)NCc1nc(N)n[nH]1 ZINC000534649318 411829200 /nfs/dbraw/zinc/82/92/00/411829200.db2.gz VJEAMQDTXYOOMQ-JTQLQIEISA-N 1 0 252.366 0.741 50 0 CCAARO Cc1ccccc1OC[C@@H](O)CN1CC[NH+](C)CC1 ZINC000020512786 171231075 /nfs/dbraw/zinc/23/10/75/171231075.db2.gz FBNCFNRRYCFQEK-AWEZNQCLSA-N 1 0 264.369 0.982 50 0 CCAARO CN(C[C@@H]1CCCC[N@@H+]1C)C(=O)c1cc[n+]([O-])cc1 ZINC000020785227 171272912 /nfs/dbraw/zinc/27/29/12/171272912.db2.gz KNNKIIGDCBWDJD-ZDUSSCGKSA-N 1 0 263.341 0.876 50 0 CCAARO O=S(=O)(CC[NH2+]Cc1cccnc1)N1CCCCC1 ZINC000040451271 174266039 /nfs/dbraw/zinc/26/60/39/174266039.db2.gz CNRAOMTWNRBXMW-UHFFFAOYSA-N 1 0 283.397 0.987 50 0 CCAARO CN1N=C(C(=O)NC[C@H]2CC[N@@H+](C3CC3)C2)CCC1=O ZINC000040522681 174311021 /nfs/dbraw/zinc/31/10/21/174311021.db2.gz LXSDSKUYKWLJOY-SNVBAGLBSA-N 1 0 278.356 0.195 50 0 CCAARO C[C@@H]1C[C@@H](C)C[NH+](CCNC(=O)c2nccnc2N)C1 ZINC000040535721 174320390 /nfs/dbraw/zinc/32/03/90/174320390.db2.gz WXTVQKGDSVRXRF-GHMZBOCLSA-N 1 0 277.372 0.767 50 0 CCAARO O=C(NCCCOC1CCCCC1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000040829818 174411921 /nfs/dbraw/zinc/41/19/21/174411921.db2.gz UCFQWGXLZQPLSJ-YPMHNXCESA-N 1 0 270.373 0.565 50 0 CCAARO COc1ccccc1S(=O)(=O)NC[C@@H]1CCC[NH2+]C1 ZINC000044502124 175186394 /nfs/dbraw/zinc/18/63/94/175186394.db2.gz BHSNZFGROBXXPC-LLVKDONJSA-N 1 0 284.381 0.973 50 0 CCAARO CN1C[C@H](C(=O)NC[C@H](c2cccs2)[NH+](C)C)CC1=O ZINC000046144115 175393403 /nfs/dbraw/zinc/39/34/03/175393403.db2.gz RDZXIPTXUVPKRL-GHMZBOCLSA-N 1 0 295.408 0.945 50 0 CCAARO O=C(CC[NH+]1CCCCCCC1)NC[C@@H](O)CO ZINC000055325743 175576326 /nfs/dbraw/zinc/57/63/26/175576326.db2.gz VMFDDNHHHCISAO-GFCCVEGCSA-N 1 0 258.362 0.112 50 0 CCAARO Cc1cnn(CC[NH2+][C@H](C)C(=O)NC[C@@H]2CCCO2)c1 ZINC000069951330 175864514 /nfs/dbraw/zinc/86/45/14/175864514.db2.gz XVNNPWRXONBWRW-OLZOCXBDSA-N 1 0 280.372 0.465 50 0 CCAARO CO[C@H]1CN(C(=O)c2cn3ccsc3n2)CC[C@H]1[NH3+] ZINC000071748043 176258781 /nfs/dbraw/zinc/25/87/81/176258781.db2.gz UYTUZUDUWIRQQS-SCZZXKLOSA-N 1 0 280.353 0.584 50 0 CCAARO CCCCS(=O)(=O)NC[C@H](O)C[NH+]1CCC(C)CC1 ZINC000071916235 176299412 /nfs/dbraw/zinc/29/94/12/176299412.db2.gz DIUUODNERDENFN-ZDUSSCGKSA-N 1 0 292.445 0.799 50 0 CCAARO CCc1noc(C)c1C(=O)N1CC[C@](O)(C[NH+](C)C)C1 ZINC000072144653 176323812 /nfs/dbraw/zinc/32/38/12/176323812.db2.gz LYLTVDBPBYLVEQ-AWEZNQCLSA-N 1 0 281.356 0.684 50 0 CCAARO CCCc1cc(C(=O)NC[C@@]2(O)CC[NH2+]C2)ccn1 ZINC000072151617 176327338 /nfs/dbraw/zinc/32/73/38/176327338.db2.gz XHJWPOVHEXOFAP-CQSZACIVSA-N 1 0 263.341 0.488 50 0 CCAARO Cn1nc2c(cc1=O)C[N@@H+](CCc1ccncc1)CC2 ZINC000072302347 176365622 /nfs/dbraw/zinc/36/56/22/176365622.db2.gz YTJLYJLHCPSDNR-UHFFFAOYSA-N 1 0 270.336 0.776 50 0 CCAARO O=C(c1ccc([C@H]2CCC[NH2+]2)nc1)N1CCOCC1 ZINC000072343653 176372058 /nfs/dbraw/zinc/37/20/58/176372058.db2.gz SQPYYRIBSWIDAH-GFCCVEGCSA-N 1 0 261.325 0.979 50 0 CCAARO O=C(CCNc1ncnc2c1CC[NH2+]CC2)N1CCCC1 ZINC000072424763 176401672 /nfs/dbraw/zinc/40/16/72/176401672.db2.gz CZMOYEIRGGYFAC-UHFFFAOYSA-N 1 0 289.383 0.589 50 0 CCAARO COc1cc(Cl)ccc1C(=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077303842 177250719 /nfs/dbraw/zinc/25/07/19/177250719.db2.gz ZYTTUJOPBWDXOC-GHMZBOCLSA-N 1 0 284.743 0.801 50 0 CCAARO CN(Cc1[nH]nc2c1CCCCC2)C[C@@]1(O)CC[NH2+]C1 ZINC000077470448 177271530 /nfs/dbraw/zinc/27/15/30/177271530.db2.gz ZFSFUGYRVURYIQ-OAHLLOKOSA-N 1 0 278.400 0.835 50 0 CCAARO CCN1CC2(CC[NH+](C[C@@H]3COCCO3)CC2)OC1=O ZINC000077522467 177277675 /nfs/dbraw/zinc/27/76/75/177277675.db2.gz QAQJXLUTSXWANJ-GFCCVEGCSA-N 1 0 284.356 0.709 50 0 CCAARO COc1cccc(C[NH2+]C[C@@H]2CN(C)CCO2)n1 ZINC000078571494 177355244 /nfs/dbraw/zinc/35/52/44/177355244.db2.gz MCFMBFZKOUTPQS-GFCCVEGCSA-N 1 0 251.330 0.510 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N1CCN([C@@H]2CCC[C@@H]2O)CC1 ZINC000084575470 544492206 /nfs/dbraw/zinc/49/22/06/544492206.db2.gz AVXWZSVKESGODD-KGLIPLIRSA-N 1 0 283.416 0.384 50 0 CCAARO CC[C@@H]1CN(C(=O)c2c[nH]c(=O)[nH]c2=O)CC[N@@H+]1C(C)C ZINC000216254118 544814356 /nfs/dbraw/zinc/81/43/56/544814356.db2.gz BRSMVTUDFXFEDB-SNVBAGLBSA-N 1 0 294.355 0.008 50 0 CCAARO CC[NH+]1CCN(c2nc(N(C)C)nc3c2cnn3C)CC1 ZINC000021930110 273666904 /nfs/dbraw/zinc/66/69/04/273666904.db2.gz SWUIQUHUKKYPCG-UHFFFAOYSA-N 1 0 289.387 0.571 50 0 CCAARO CC(C)C[C@@H](C[NH3+])NS(=O)(=O)C[C@@H]1CCCCO1 ZINC000178959733 277438705 /nfs/dbraw/zinc/43/87/05/277438705.db2.gz LVJXNNUDKIGGIK-RYUDHWBXSA-N 1 0 278.418 0.848 50 0 CCAARO CC(=O)N[C@@]12CN(C(=O)OC(C)(C)C)C[C@@H]1CC[NH2+]C2 ZINC000077010592 278152846 /nfs/dbraw/zinc/15/28/46/278152846.db2.gz KDDFIWOLMJSELR-FZMZJTMJSA-N 1 0 283.372 0.722 50 0 CCAARO C[C@H](CNC(=O)c1ccc[nH]c1=O)C[NH+]1CCN(C)CC1 ZINC000265148087 278207280 /nfs/dbraw/zinc/20/72/80/278207280.db2.gz XXDVBBTWLDQSIL-GFCCVEGCSA-N 1 0 292.383 0.401 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)CN1CCCCCC1=O)C1CC1 ZINC000055719505 289352340 /nfs/dbraw/zinc/35/23/40/289352340.db2.gz WWGDMFXGXGABKA-CYBMUJFWSA-N 1 0 281.400 0.845 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@@H]2CCCC[C@H]2C[NH3+])cn1C ZINC000089108116 293355220 /nfs/dbraw/zinc/35/52/20/293355220.db2.gz IMNSIVCKRCJSNO-WDEREUQCSA-N 1 0 286.401 0.524 50 0 CCAARO Cn1ccnc1[C@H]1C[NH2+]CCN1CC1CCOCC1 ZINC000261661820 303009492 /nfs/dbraw/zinc/00/94/92/303009492.db2.gz BAGIGYAXHHNLFT-CYBMUJFWSA-N 1 0 264.373 0.793 50 0 CCAARO NC(=O)C1(NC(=O)[C@@H]2CC23CC[NH2+]CC3)CCCCC1 ZINC000237858538 303237099 /nfs/dbraw/zinc/23/70/99/303237099.db2.gz NPDNMJQWAMMIIX-NSHDSACASA-N 1 0 279.384 0.681 50 0 CCAARO C[C@H](CNS(=O)(=O)C1CC1)[NH2+]Cc1cccc(CO)c1 ZINC000534576727 328310184 /nfs/dbraw/zinc/31/01/84/328310184.db2.gz KXERKVJUDUBJAR-LLVKDONJSA-N 1 0 298.408 0.739 50 0 CCAARO CCOC(=O)N1CCN(C(=O)[C@H]2CCC[NH2+]CC2)CC1 ZINC000534577746 328310664 /nfs/dbraw/zinc/31/06/64/328310664.db2.gz RTZQBDLGBBVEGC-LBPRGKRZSA-N 1 0 283.372 0.677 50 0 CCAARO Cc1nc(CCNC(=O)[C@@H]2C=CC[NH2+]2)nc2c1CCC2 ZINC000534590017 328317560 /nfs/dbraw/zinc/31/75/60/328317560.db2.gz XMHGMMFPGJIQTC-ZDUSSCGKSA-N 1 0 272.352 0.460 50 0 CCAARO CN(C)C[C@@H](O)C[NH2+]C1CSCCSC1 ZINC000534592217 328318608 /nfs/dbraw/zinc/31/86/08/328318608.db2.gz RNWHFUANTBYPJV-JTQLQIEISA-N 1 0 250.433 0.347 50 0 CCAARO CCOC(=O)N1CCC(NC(=O)[C@@H]2C=CC[NH2+]2)CC1 ZINC000534638461 328334801 /nfs/dbraw/zinc/33/48/01/328334801.db2.gz WIIWPZRJQOPGDG-NSHDSACASA-N 1 0 267.329 0.252 50 0 CCAARO O=C1CC[C@H]([NH2+]CCn2ccnn2)CCN1CC1CC1 ZINC000534651702 328337361 /nfs/dbraw/zinc/33/73/61/328337361.db2.gz UGARUCSEVYBWLE-ZDUSSCGKSA-N 1 0 277.372 0.659 50 0 CCAARO O=C(c1cccc(-c2ncc[nH]2)c1)N1C[C@@H]2[NH2+]CCO[C@H]2C1 ZINC000534659714 328342593 /nfs/dbraw/zinc/34/25/93/328342593.db2.gz IHDLDDCZPGEOJC-KBPBESRZSA-N 1 0 298.346 0.890 50 0 CCAARO CC(C)Cc1nc(CN(C)C(=O)[C@H]2C=CC[NH2+]2)no1 ZINC000534666913 328345595 /nfs/dbraw/zinc/34/55/95/328345595.db2.gz MQFVGVHQOCGSSU-SNVBAGLBSA-N 1 0 264.329 0.755 50 0 CCAARO [NH3+][C@@H]1CCCN(S(=O)(=O)CCOc2ccccc2)C1 ZINC000534669738 328346902 /nfs/dbraw/zinc/34/69/02/328346902.db2.gz QNCQAMUNZMDVPC-GFCCVEGCSA-N 1 0 284.381 0.818 50 0 CCAARO CCc1nnc(CNC(=O)C[C@@H]2C[N@@H+](C(C)C)CCO2)o1 ZINC000534673863 328348973 /nfs/dbraw/zinc/34/89/73/328348973.db2.gz JSPNCIBEXWYEGV-LLVKDONJSA-N 1 0 296.371 0.748 50 0 CCAARO O=C(CSc1ccccc1)N[C@H]1C[NH2+]CC[C@H]1O ZINC000534662699 328350606 /nfs/dbraw/zinc/35/06/06/328350606.db2.gz CFMNVVDEDWDJQV-NWDGAFQWSA-N 1 0 266.366 0.618 50 0 CCAARO C[C@H](CCNc1cncc(C(N)=O)n1)[NH+]1CCN(C)CC1 ZINC000534663306 328350986 /nfs/dbraw/zinc/35/09/86/328350986.db2.gz OGWXBEOKUXSPOO-LLVKDONJSA-N 1 0 292.387 0.013 50 0 CCAARO COC(=O)[C@@H](C)[C@@H]([NH2+]CC(N)=O)c1ccccc1 ZINC000096456583 534233664 /nfs/dbraw/zinc/23/36/64/534233664.db2.gz CKFWLXFNKABEKY-JOYOIKCWSA-N 1 0 250.298 0.612 50 0 CCAARO Cn1nccc1C(=O)N(CC[NH+](C)C)C[C@@H]1CCCO1 ZINC000156231414 521749287 /nfs/dbraw/zinc/74/92/87/521749287.db2.gz XGVLPBYQCNQVBF-LBPRGKRZSA-N 1 0 280.372 0.603 50 0 CCAARO CNC(=O)c1cncc(/C=C/C(=O)N2CCC[C@@H]([NH3+])C2)c1 ZINC000158590859 521926880 /nfs/dbraw/zinc/92/68/80/521926880.db2.gz JARGHCLLTUXBOX-MUBLQREKSA-N 1 0 288.351 0.404 50 0 CCAARO COc1cccc2ncn(C[C@@H]3C[NH2+]CCO3)c(=O)c21 ZINC000670444983 545235583 /nfs/dbraw/zinc/23/55/83/545235583.db2.gz ZCSITLUDZMWOHC-JTQLQIEISA-N 1 0 275.308 0.394 50 0 CCAARO O=C(Cn1cccc1)NCC[N@H+]1CCCC[C@H]1CO ZINC000670435767 545234765 /nfs/dbraw/zinc/23/47/65/545234765.db2.gz KVPPVNLNGWCWCP-ZDUSSCGKSA-N 1 0 265.357 0.451 50 0 CCAARO CC(C)(CN1CCOCC1)C[N@@H+]1CC[C@@H](CO)C1 ZINC000670437351 545234960 /nfs/dbraw/zinc/23/49/60/545234960.db2.gz OOVHHPJASRNGSA-CYBMUJFWSA-N 1 0 256.390 0.659 50 0 CCAARO Cn1ccnc1CCN1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000670449211 545235957 /nfs/dbraw/zinc/23/59/57/545235957.db2.gz OYWMSPUMHSCUJK-STQMWFEESA-N 1 0 264.373 0.104 50 0 CCAARO C[C@H](CS(C)(=O)=O)[NH2+]CCCn1ccccc1=O ZINC000670455825 545236463 /nfs/dbraw/zinc/23/64/63/545236463.db2.gz RQCZZMOKLCIVPY-LLVKDONJSA-N 1 0 272.370 0.261 50 0 CCAARO Cc1csc2c1ncn([C@@H]1C[NH2+]C[C@H]1O)c2=O ZINC000670456422 545236484 /nfs/dbraw/zinc/23/64/84/545236484.db2.gz VHECWPXRIBUGQG-HTQZYQBOSA-N 1 0 251.311 0.272 50 0 CCAARO O=C(N1CCOCC1)N1CCC([NH2+][C@H]2CCCOC2)CC1 ZINC000670462983 545236557 /nfs/dbraw/zinc/23/65/57/545236557.db2.gz GOEYDOQGWGQMAX-AWEZNQCLSA-N 1 0 297.399 0.672 50 0 CCAARO OC[C@@H]1CCCC[N@@H+]1CCCNc1ncnc2nc[nH]c21 ZINC000670469791 545237400 /nfs/dbraw/zinc/23/74/00/545237400.db2.gz LPUWKPQTLLMWHA-NSHDSACASA-N 1 0 290.371 0.953 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2CCCN(C(N)=O)C2)C[C@H]1[NH+](C)C ZINC000257365995 567927958 /nfs/dbraw/zinc/92/79/58/567927958.db2.gz FOBIFMRCNBBONG-GRYCIOLGSA-N 1 0 282.388 0.186 50 0 CCAARO CS(=O)(=O)Nc1ccc([C@@H]2CC[NH2+]C[C@@H]2N)cc1 ZINC000757207409 581686827 /nfs/dbraw/zinc/68/68/27/581686827.db2.gz AUPCQPNREPPIRI-RYUDHWBXSA-N 1 0 269.370 0.462 50 0 CCAARO CC(C)C[C@H]([NH3+])C1(O)C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000958528485 614218284 /nfs/dbraw/zinc/21/82/84/614218284.db2.gz URGWVBNASKGPAC-PSIUFMSWSA-N 1 0 261.387 0.831 50 0 CCAARO CC1=C(C(=O)NCCC[N@@H+]2CCC[C@@H](CO)C2)OCCO1 ZINC000952992180 614949110 /nfs/dbraw/zinc/94/91/10/614949110.db2.gz ZUEVUJYFFVQAKL-CYBMUJFWSA-N 1 0 298.383 0.475 50 0 CCAARO CCn1ccc(CNCC[N@@H+]2CCCC[C@H]2CO)n1 ZINC000952991228 616031572 /nfs/dbraw/zinc/03/15/72/616031572.db2.gz VBJKMGIMLWLIPT-AWEZNQCLSA-N 1 0 266.389 0.839 50 0 CCAARO CC[C@@H]1CN(S(=O)(=O)c2cn[nH]c2)CCN1C ZINC000104362922 625806392 /nfs/dbraw/zinc/80/63/92/625806392.db2.gz CTILMSIRBVEYTM-SECBINFHSA-N 1 0 258.347 0.124 50 0 CCAARO Cn1ccnc1CN(CCO)CC[N@@H+]1C[C@H]2CC[C@@H]1C2 ZINC000244673830 630844029 /nfs/dbraw/zinc/84/40/29/630844029.db2.gz HWJGWXBIQRNQGF-UONOGXRCSA-N 1 0 278.400 0.699 50 0 CCAARO Cn1ncnc1CCNC(=O)c1ccc(C[NH3+])cc1 ZINC000299798646 632883142 /nfs/dbraw/zinc/88/31/42/632883142.db2.gz UBOJXYBGQYVWCJ-UHFFFAOYSA-N 1 0 259.313 0.246 50 0 CCAARO C[C@@H]1NC(=O)[C@@H]2C[C@H]([NH2+]Cc3ccsc3)CN2C1=O ZINC000014749177 650424075 /nfs/dbraw/zinc/42/40/75/650424075.db2.gz NXSFQZAARLTMSL-LSJOCFKGSA-N 1 0 279.365 0.326 50 0 CCAARO O=C(N1CCNC1=O)N1CCC[N@@H+](C2CCC2)CC1 ZINC000828314951 648306411 /nfs/dbraw/zinc/30/64/11/648306411.db2.gz FFZVJYQYFIPPHP-UHFFFAOYSA-N 1 0 266.345 0.692 50 0 CCAARO O=C(Cc1cc(F)ccc1O)NCC[N@@H+]1CCCOCC1 ZINC000952994034 649615637 /nfs/dbraw/zinc/61/56/37/649615637.db2.gz OLSURFNBXHZRBE-UHFFFAOYSA-N 1 0 296.342 0.912 50 0 CCAARO O=C(CN1C[C@@H]2CC[C@H](CC1=O)[NH2+]2)N1Cc2ccccc2C1 ZINC000095523946 649763059 /nfs/dbraw/zinc/76/30/59/649763059.db2.gz GQBMYHMYVXHBSD-CABCVRRESA-N 1 0 299.374 0.882 50 0 CCAARO [NH3+][C@@H](C1CCCC1)C1(O)C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000958528275 649810340 /nfs/dbraw/zinc/81/03/40/649810340.db2.gz PNAHLWMEHLXSMF-FXJUQPSGSA-N 1 0 273.398 0.975 50 0 CCAARO Cc1nc(C)n(CCCNC(=O)[C@H](C)[NH+](C)C)n1 ZINC000426491134 812837702 /nfs/dbraw/zinc/83/77/02/812837702.db2.gz XCVCDANTVVGURB-VIFPVBQESA-N 1 0 253.350 0.351 50 0 CCAARO CC(C)(CN1CCOCC1)C[N@@H+]1CCO[C@@H](CCO)C1 ZINC000032534826 816300408 /nfs/dbraw/zinc/30/04/08/816300408.db2.gz MBIUTTSCOPWNAS-AWEZNQCLSA-N 1 0 286.416 0.428 50 0 CCAARO NC(=O)NCC(=O)NC[C@H]1CC[N@@H+](C2CCCCC2)C1 ZINC000534657439 819398258 /nfs/dbraw/zinc/39/82/58/819398258.db2.gz CVYAAWDZKAZMJH-LLVKDONJSA-N 1 0 282.388 0.426 50 0 CCAARO CCS(=O)(=O)NC[C@H](C)[NH2+]CC1(COC)CCC1 ZINC000824346827 821627995 /nfs/dbraw/zinc/62/79/95/821627995.db2.gz GDBUAGFLCXVAPE-NSHDSACASA-N 1 0 278.418 0.721 50 0 CCAARO COCC[C@H]1C[N@H+](CC(C)(C)N2CCOCC2)CCO1 ZINC000824384131 821628626 /nfs/dbraw/zinc/62/86/26/821628626.db2.gz MZHUBKFYZYOSQQ-AWEZNQCLSA-N 1 0 286.416 0.835 50 0 CCAARO COCCc1ncc(C[N@@H+]2CC[C@H](OC)C2)cn1 ZINC000824462345 821631733 /nfs/dbraw/zinc/63/17/33/821631733.db2.gz IEWRCIMYWPXYHJ-LBPRGKRZSA-N 1 0 251.330 0.886 50 0 CCAARO C[NH+](C)[C@@H]1C[C@H]2C(=O)N[C@@H](C3CCCCC3)C(=O)N2C1 ZINC000828321136 821763371 /nfs/dbraw/zinc/76/33/71/821763371.db2.gz SCKWRVOVIYUJJB-AGIUHOORSA-N 1 0 279.384 0.596 50 0 CCAARO Nc1ccc(O)cc1C(=O)NCCC[N@@H+]1CCC[C@H](O)C1 ZINC000828627344 821790423 /nfs/dbraw/zinc/79/04/23/821790423.db2.gz CWNCFWURNDHEPG-LBPRGKRZSA-N 1 0 293.367 0.551 50 0 CCAARO CNC(=O)c1ccnc(NCC[N@@H+]2CCC[C@@H](CO)C2)c1 ZINC000828711072 821813499 /nfs/dbraw/zinc/81/34/99/821813499.db2.gz BALQYQDTTXADNM-GFCCVEGCSA-N 1 0 292.383 0.557 50 0 CCAARO CCC[C@H](C)NC(=O)[C@@H]1CCC[N@H+](C[C@@H](O)[C@H](C)O)C1 ZINC000585117320 839607618 /nfs/dbraw/zinc/60/76/18/839607618.db2.gz YINZXNCJXOKTGB-IGQOVBAYSA-N 1 0 286.416 0.745 50 0 CCAARO NC(=O)[C@@H]1CC[N@H+](Cc2scc3c2OCCO3)C1 ZINC000585117735 839609386 /nfs/dbraw/zinc/60/93/86/839609386.db2.gz VESXZNQJMXCSIY-MRVPVSSYSA-N 1 0 268.338 0.827 50 0 CCAARO CCC[N@@H+]1CCO[C@H](CCNC(=O)c2c[nH]c(=O)cn2)C1 ZINC000067772576 853867253 /nfs/dbraw/zinc/86/72/53/853867253.db2.gz KYMALTIORVUZFG-LLVKDONJSA-N 1 0 294.355 0.001 50 0 CCAARO COc1cc(C(=O)N2CC[NH2+]CC2)cc(OC)c1OC ZINC000004893995 230369290 /nfs/dbraw/zinc/36/92/90/230369290.db2.gz QYQBLZDLNPLGCY-UHFFFAOYSA-N 1 0 280.324 0.758 50 0 CCAARO CCc1oc(C(N)=O)cc1CSc1nnc(C[NH3+])n1C ZINC000426394607 230417123 /nfs/dbraw/zinc/41/71/23/230417123.db2.gz NHGLSILCAAVQPO-UHFFFAOYSA-N 1 0 295.368 0.820 50 0 CCAARO O=C(NCCCc1ccccc1)N[C@H]1C[NH2+]CC[C@H]1O ZINC000426438837 230418419 /nfs/dbraw/zinc/41/84/19/230418419.db2.gz JWCAZRJKGKGITM-UONOGXRCSA-N 1 0 277.368 0.641 50 0 CCAARO COc1cccn(CC(=O)N2CCC[C@@H]([NH3+])CC2)c1=O ZINC000095530393 185005276 /nfs/dbraw/zinc/00/52/76/185005276.db2.gz RNVNTTLLCWGCJE-LLVKDONJSA-N 1 0 279.340 0.197 50 0 CCAARO Cn1cnnc1CSc1nnc([C@@H]2CCC[NH2+]C2)n1C ZINC000426593850 230423856 /nfs/dbraw/zinc/42/38/56/230423856.db2.gz SLMXDGDOYZTGHE-SECBINFHSA-N 1 0 293.400 0.703 50 0 CCAARO O=C(NCc1cccc2cccnc21)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000127662415 187325030 /nfs/dbraw/zinc/32/50/30/187325030.db2.gz SOJJTSPJXJJTFX-OLZOCXBDSA-N 1 0 271.320 0.574 50 0 CCAARO Cn1ccnc1CN1CC[NH+](CC2CCOCC2)CC1 ZINC000095958900 185043728 /nfs/dbraw/zinc/04/37/28/185043728.db2.gz YPGDBMIWPRHVIR-UHFFFAOYSA-N 1 0 278.400 0.964 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1cccc(-n2cncn2)c1 ZINC000125012512 187165494 /nfs/dbraw/zinc/16/54/94/187165494.db2.gz RRQQUUHTLXKZNL-LLVKDONJSA-N 1 0 271.324 0.701 50 0 CCAARO Cn1c(Cn2ccnc2)nnc1[C@H]1CCCN(CC[NH3+])C1 ZINC000095383068 349606567 /nfs/dbraw/zinc/60/65/67/349606567.db2.gz ORLSARPEBBQNOL-LBPRGKRZSA-N 1 0 289.387 0.198 50 0 CCAARO CCn1c(C)nnc1CN(C(C)=O)[C@H]1CC[NH2+]C1 ZINC000095401997 349607988 /nfs/dbraw/zinc/60/79/88/349607988.db2.gz KCKOAWZNQBGYIT-NSHDSACASA-N 1 0 251.334 0.317 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)Cc1ccc2c(c1)OCCO2 ZINC000125536985 187190172 /nfs/dbraw/zinc/19/01/72/187190172.db2.gz ZJSUAQHNGPKEPX-NSHDSACASA-N 1 0 276.336 0.821 50 0 CCAARO O=C(C1CCOCC1)N1CCC2(CC[NH2+]C[C@@H]2CO)CC1 ZINC000097307815 349637623 /nfs/dbraw/zinc/63/76/23/349637623.db2.gz GEJVYPUZHZTDDA-CQSZACIVSA-N 1 0 296.411 0.624 50 0 CCAARO Cn1nc(C(=O)N[C@H]2Cc3ccccc3[C@@H]2[NH3+])ccc1=O ZINC000097775693 349647909 /nfs/dbraw/zinc/64/79/09/349647909.db2.gz JMCTUDYONOXTDW-JSGCOSHPSA-N 1 0 284.319 0.135 50 0 CCAARO CN(CCc1ccccn1)C(=O)CN(C)C1CC[NH2+]CC1 ZINC000097675512 349645409 /nfs/dbraw/zinc/64/54/09/349645409.db2.gz WGIXNNOHORQQOJ-UHFFFAOYSA-N 1 0 290.411 0.766 50 0 CCAARO Cc1n[nH]c(CN2CC[C@H]([NH+](C)C)[C@@H](O)C2)c1Cl ZINC000097681727 349645448 /nfs/dbraw/zinc/64/54/48/349645448.db2.gz DNOKDZOJSOBGRR-QWRGUYRKSA-N 1 0 272.780 0.868 50 0 CCAARO CCCc1ncncc1C(=O)NC[C@H]1C[NH2+]CCO1 ZINC000097744712 349646840 /nfs/dbraw/zinc/64/68/40/349646840.db2.gz DFDVMAOQVFGQMX-SNVBAGLBSA-N 1 0 264.329 0.147 50 0 CCAARO Cc1ccc(/C=C\C(=O)NCCN2CC[NH+](C)CC2)o1 ZINC000103386956 349699463 /nfs/dbraw/zinc/69/94/63/349699463.db2.gz MZKYDMAJUZDTOZ-WAYWQWQTSA-N 1 0 277.368 0.965 50 0 CCAARO CS(=O)(=O)NCC[NH+]1CCC(C2CCOCC2)CC1 ZINC000104314226 349714227 /nfs/dbraw/zinc/71/42/27/349714227.db2.gz OOVAIVLQKCUREY-UHFFFAOYSA-N 1 0 290.429 0.674 50 0 CCAARO COCC[N@@H+]1C[C@H](C)[C@H](N2CCN(C(C)=O)CC2)C1 ZINC000107354846 349737273 /nfs/dbraw/zinc/73/72/73/349737273.db2.gz MSQOQGLPKDXZQD-GXTWGEPZSA-N 1 0 269.389 0.117 50 0 CCAARO C[NH+](C)C1(CNC(=O)CCCn2cccn2)CCOCC1 ZINC000112624511 349783230 /nfs/dbraw/zinc/78/32/30/349783230.db2.gz HMOCLDLXPMWGHV-UHFFFAOYSA-N 1 0 294.399 0.890 50 0 CCAARO Cn1cncc1C[NH2+][C@@H]1CCCN(c2cccnn2)C1 ZINC000105904931 136378769 /nfs/dbraw/zinc/37/87/69/136378769.db2.gz FAFBWEFDQIOHBK-GFCCVEGCSA-N 1 0 272.356 0.969 50 0 CCAARO C[NH+](C)CCn1ccc(NC(=O)COC[C@H]2CCOC2)n1 ZINC000117636717 349887471 /nfs/dbraw/zinc/88/74/71/349887471.db2.gz PYZXCESGRVYZSR-LBPRGKRZSA-N 1 0 296.371 0.436 50 0 CCAARO NC(=O)c1ccc(/C=C\C(=O)N2CCC[C@@H]([NH3+])C2)cc1 ZINC000255132736 290754222 /nfs/dbraw/zinc/75/42/22/290754222.db2.gz NRLFEMILSTVKPE-DMTLFAOVSA-N 1 0 273.336 0.748 50 0 CCAARO Cn1cc([C@@]2(C)CN(C(=O)[C@@H]([NH3+])C(C)(C)C)CCO2)cn1 ZINC000119399331 349933936 /nfs/dbraw/zinc/93/39/36/349933936.db2.gz NSTGRYUBNGWQRV-IUODEOHRSA-N 1 0 294.399 0.868 50 0 CCAARO CCc1cc(C(=O)N(C)C2CC[NH2+]CC2)cc(=O)[nH]1 ZINC000097272369 185575077 /nfs/dbraw/zinc/57/50/77/185575077.db2.gz BTQXFTYWIHOQLR-UHFFFAOYSA-N 1 0 263.341 0.761 50 0 CCAARO Fc1ccccc1-n1cnnc1CN1CC[NH2+]CC1 ZINC000085346258 179028709 /nfs/dbraw/zinc/02/87/09/179028709.db2.gz ULZTTZJXHYSXBZ-UHFFFAOYSA-N 1 0 261.304 0.812 50 0 CCAARO O=C(C[C@H]1CC[NH2+]C1)NCCNC(=O)c1ccc(F)cc1 ZINC000128487287 187373064 /nfs/dbraw/zinc/37/30/64/187373064.db2.gz HIRLPGYKQOXVDW-LLVKDONJSA-N 1 0 293.342 0.671 50 0 CCAARO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCO[C@H](c2ccccc2)C1 ZINC000037818373 136752468 /nfs/dbraw/zinc/75/24/68/136752468.db2.gz AYLINWTZZUBALS-IHRRRGAJSA-N 1 0 276.336 0.309 50 0 CCAARO O=S(=O)(c1cncc(F)c1)N1CC[C@H]2C[NH2+]C[C@@H]2C1 ZINC000261608316 137012265 /nfs/dbraw/zinc/01/22/65/137012265.db2.gz RVDCAIGAQXLOMI-VHSXEESVSA-N 1 0 285.344 0.451 50 0 CCAARO O=S(=O)(c1cncc(F)c1)N1CC[C@@H]2C[NH2+]C[C@H]2C1 ZINC000261608318 137012412 /nfs/dbraw/zinc/01/24/12/137012412.db2.gz RVDCAIGAQXLOMI-ZJUUUORDSA-N 1 0 285.344 0.451 50 0 CCAARO COc1ccc(OCC(=O)NCC[NH+](C)C)cc1 ZINC000002921480 347974704 /nfs/dbraw/zinc/97/47/04/347974704.db2.gz ASEZQTJETGXQIX-UHFFFAOYSA-N 1 0 252.314 0.752 50 0 CCAARO CCOC(=O)[C@@H](C[NH3+])NC(=O)OCc1ccccc1 ZINC000003166573 347979162 /nfs/dbraw/zinc/97/91/62/347979162.db2.gz KAQRFIYKOKLAIE-LLVKDONJSA-N 1 0 266.297 0.803 50 0 CCAARO COC(=O)c1ccc2c(c1)[n+](CCO)c(C)n2CCO ZINC000016944632 348050844 /nfs/dbraw/zinc/05/08/44/348050844.db2.gz YRPBYMCFARUIFU-UHFFFAOYSA-N 1 0 279.316 0.008 50 0 CCAARO C[NH+](C)CCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 ZINC000016944525 348050880 /nfs/dbraw/zinc/05/08/80/348050880.db2.gz XDFNIQJKGLDLRT-UHFFFAOYSA-N 1 0 293.367 0.641 50 0 biogenic CCAARO CC(=O)N1CCC[N@H+](CCC(=O)Nc2cc(C)on2)CC1 ZINC000028638998 348107484 /nfs/dbraw/zinc/10/74/84/348107484.db2.gz UUIONGNEMRBSHB-UHFFFAOYSA-N 1 0 294.355 0.866 50 0 CCAARO COC[C@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000031637341 348127192 /nfs/dbraw/zinc/12/71/92/348127192.db2.gz DNURDYLUCLMRHU-CYBMUJFWSA-N 1 0 280.368 0.825 50 0 CCAARO C[NH+]1CCN(CCn2cnc3ccncc3c2=O)CC1 ZINC000032519378 348134559 /nfs/dbraw/zinc/13/45/59/348134559.db2.gz JCAOGPYJRWWQAU-UHFFFAOYSA-N 1 0 273.340 0.039 50 0 CCAARO C[NH2+]CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1 ZINC000036379695 348166700 /nfs/dbraw/zinc/16/67/00/348166700.db2.gz GZWYGKAXHXAQJU-UHFFFAOYSA-N 1 0 257.334 0.285 50 0 CCAARO c1ccc(-n2nnnc2CN2CCC[NH2+]CC2)cc1 ZINC000036962908 348175566 /nfs/dbraw/zinc/17/55/66/348175566.db2.gz LOBMXGSSHGAUDV-UHFFFAOYSA-N 1 0 258.329 0.458 50 0 CCAARO [NH3+]CCCC(=O)N1CCN(c2ccc(O)cc2)CC1 ZINC000037797741 348204738 /nfs/dbraw/zinc/20/47/38/348204738.db2.gz IULDANAEFWHPJW-UHFFFAOYSA-N 1 0 263.341 0.780 50 0 CCAARO CN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037801115 348205429 /nfs/dbraw/zinc/20/54/29/348205429.db2.gz GADGAJYSWCZKTO-WDEREUQCSA-N 1 0 278.308 0.097 50 0 CCAARO C[C@@H]1CN(c2cc(N3CC[NH2+]CC3)ncn2)C[C@@H](C)O1 ZINC000038478082 348226733 /nfs/dbraw/zinc/22/67/33/348226733.db2.gz ZQOCAEVYYFOPHX-VXGBXAGGSA-N 1 0 277.372 0.500 50 0 CCAARO O=C(NCc1ccccc1Br)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000042419512 348279373 /nfs/dbraw/zinc/27/93/73/348279373.db2.gz CNACNWKSDHSKOI-ONGXEEELSA-N 1 0 299.168 0.788 50 0 CCAARO CCC[NH+]1CCC(NS(=O)(=O)c2cnn(C)c2)CC1 ZINC000046034116 348347051 /nfs/dbraw/zinc/34/70/51/348347051.db2.gz HCIOHIOOXDNWJU-UHFFFAOYSA-N 1 0 286.401 0.573 50 0 CCAARO Cc1ccc(CN(CC[NH+](C)C)C[C@H](O)CO)s1 ZINC000055120205 348570110 /nfs/dbraw/zinc/57/01/10/348570110.db2.gz FFNROIKWHBUHQK-LBPRGKRZSA-N 1 0 272.414 0.773 50 0 CCAARO C[NH+](C)[C@@H](CNC(=O)[C@@H]1CCC(=O)N1)c1cccs1 ZINC000058075960 348621347 /nfs/dbraw/zinc/62/13/47/348621347.db2.gz FYCVSAAGZGDOEU-UWVGGRQHSA-N 1 0 281.381 0.746 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]CC(=O)NC1CCOCC1 ZINC000062768651 348669758 /nfs/dbraw/zinc/66/97/58/348669758.db2.gz RGBLMTKCEDUIMF-LLVKDONJSA-N 1 0 266.345 0.156 50 0 CCAARO CC(C)Nc1ncc(C(=O)NC[C@@H]2CC[N@H+](C)C2)cn1 ZINC000067490396 348776032 /nfs/dbraw/zinc/77/60/32/348776032.db2.gz RGIWAPHWORLWHE-NSHDSACASA-N 1 0 277.372 0.978 50 0 CCAARO CC(C)Nc1ncc(C(=O)NC[C@H]2CC[N@H+](C)C2)cn1 ZINC000067490402 348776114 /nfs/dbraw/zinc/77/61/14/348776114.db2.gz RGIWAPHWORLWHE-LLVKDONJSA-N 1 0 277.372 0.978 50 0 CCAARO CN1CCNC(=O)C12CC[NH+](Cc1cccc(O)c1)CC2 ZINC000067696320 348782462 /nfs/dbraw/zinc/78/24/62/348782462.db2.gz MAUWOVPJNGJEIJ-UHFFFAOYSA-N 1 0 289.379 0.788 50 0 CCAARO C[C@H](CCN(C)C(=O)CS(C)(=O)=O)[NH+]1CCCC1 ZINC000067770085 348783807 /nfs/dbraw/zinc/78/38/07/348783807.db2.gz NMXPRJLFUCMLMI-LLVKDONJSA-N 1 0 276.402 0.364 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1ccccn1 ZINC000067833655 348786865 /nfs/dbraw/zinc/78/68/65/348786865.db2.gz XKNZMXRVWFQJRH-JSGCOSHPSA-N 1 0 276.384 0.852 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1cccnc1 ZINC000067886496 348789247 /nfs/dbraw/zinc/78/92/47/348789247.db2.gz CRTUVMMJFRCHNJ-KBPBESRZSA-N 1 0 276.384 0.852 50 0 CCAARO Cc1cc(N)n(CC(=O)N2CCC[C@]3(CC[N@@H+](C)C3)C2)n1 ZINC000067956015 348791442 /nfs/dbraw/zinc/79/14/42/348791442.db2.gz FOTZVWIXEYEYDG-OAHLLOKOSA-N 1 0 291.399 0.718 50 0 CCAARO C[NH+]1CCN(c2ccc(NS(C)(=O)=O)cc2)CC1 ZINC000068136491 348800475 /nfs/dbraw/zinc/80/04/75/348800475.db2.gz IFKGQKMONJNULL-UHFFFAOYSA-N 1 0 269.370 0.810 50 0 CCAARO COCCn1ccc(NC(=O)C[N@H+](C)C(C)C)n1 ZINC000069415397 348844722 /nfs/dbraw/zinc/84/47/22/348844722.db2.gz NMVBXNJNIKKJQS-UHFFFAOYSA-N 1 0 254.334 0.808 50 0 CCAARO Cc1cnn(C[C@H]2CN(c3cc(C)[nH+]c(N)n3)CCO2)c1 ZINC000069453986 348845955 /nfs/dbraw/zinc/84/59/55/348845955.db2.gz LGAXFSQSKBYIPI-GFCCVEGCSA-N 1 0 288.355 0.778 50 0 CCAARO Cc1cnc(C(=O)NC[C@@H]2CC[N@@H+](C3CC3)C2)cn1 ZINC000069538370 348851630 /nfs/dbraw/zinc/85/16/30/348851630.db2.gz PEYHQRVGVGOZNS-NSHDSACASA-N 1 0 260.341 0.999 50 0 CCAARO Cc1noc(CNCC2CC[NH+](C[C@@H](C)O)CC2)n1 ZINC000069570213 348852130 /nfs/dbraw/zinc/85/21/30/348852130.db2.gz WCUGAVZKKAOARX-SNVBAGLBSA-N 1 0 268.361 0.560 50 0 CCAARO Cc1nc2n(n1)C[C@H]([NH2+]CCC(=O)N1CCCCC1)CC2 ZINC000069705952 348858869 /nfs/dbraw/zinc/85/88/69/348858869.db2.gz UDWVABUSBPPGHT-CYBMUJFWSA-N 1 0 291.399 0.894 50 0 CCAARO CC(C)(C)[C@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCOC2)CC1 ZINC000069771708 348860194 /nfs/dbraw/zinc/86/01/94/348860194.db2.gz HPZXEUFHBWKESC-CHWSQXEVSA-N 1 0 284.400 0.574 50 0 CCAARO CCOCC[N@@H+]1CCN(CC(=O)N2CCC2)C[C@@H]1CC ZINC000069817557 348862300 /nfs/dbraw/zinc/86/23/00/348862300.db2.gz JNHZIXXHJMKTKZ-AWEZNQCLSA-N 1 0 283.416 0.651 50 0 CCAARO CO[C@H]1CN(C(=O)c2csc(CN(C)C)n2)CC[C@H]1[NH3+] ZINC000071404263 348910339 /nfs/dbraw/zinc/91/03/39/348910339.db2.gz YXWRRHKWNOMNPC-KOLCDFICSA-N 1 0 298.412 0.393 50 0 CCAARO C[C@H]1CCC[N@H+](Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000071842070 348912189 /nfs/dbraw/zinc/91/21/89/348912189.db2.gz XKVMHWGPGBFREP-NSHDSACASA-N 1 0 265.357 0.706 50 0 CCAARO Cc1cnn(C[C@@H]2CCC[N@@H+]2CCn2cncn2)c1 ZINC000071876022 348913101 /nfs/dbraw/zinc/91/31/01/348913101.db2.gz HWRPXQZBKRKJPF-ZDUSSCGKSA-N 1 0 260.345 0.948 50 0 CCAARO O=C(C1CCOCC1)N1CC[NH+]([C@H]2CCC[C@@H]2O)CC1 ZINC000072269300 348918073 /nfs/dbraw/zinc/91/80/73/348918073.db2.gz CULIJESRZKYVHB-KBPBESRZSA-N 1 0 282.384 0.471 50 0 CCAARO CS(=O)(=O)CCC[NH2+]C[C@H]1CCCN1c1cccnn1 ZINC000072279445 348918957 /nfs/dbraw/zinc/91/89/57/348918957.db2.gz ZTFPMMBIOROFAD-GFCCVEGCSA-N 1 0 298.412 0.470 50 0 CCAARO CCNc1cc2c(nn1)CCN(C(=O)C[N@H+](C)C1CC1)C2 ZINC000075603319 349040777 /nfs/dbraw/zinc/04/07/77/349040777.db2.gz XCGAIDACUZUZDJ-UHFFFAOYSA-N 1 0 289.383 0.887 50 0 CCAARO COCCCS(=O)(=O)N[C@H](C)C(C)(C)C[NH+](C)C ZINC000075109988 349022486 /nfs/dbraw/zinc/02/24/86/349022486.db2.gz MOWYVZIWPBFXOX-LLVKDONJSA-N 1 0 280.434 0.919 50 0 CCAARO Cc1ccc(C(=O)N[C@@H]2CC[N@@H+](C(C)C)C2)c(=O)[nH]1 ZINC000075124369 349022910 /nfs/dbraw/zinc/02/29/10/349022910.db2.gz OFNDALUOMDGGEK-LLVKDONJSA-N 1 0 263.341 0.896 50 0 CCAARO Cc1ccc(C(=O)N[C@H]2CC[N@@H+](C(C)C)C2)c(=O)[nH]1 ZINC000075124371 349023177 /nfs/dbraw/zinc/02/31/77/349023177.db2.gz OFNDALUOMDGGEK-NSHDSACASA-N 1 0 263.341 0.896 50 0 CCAARO CC(=O)Nc1ccc(OC[C@H](O)C[N@H+](C)CCO)cc1 ZINC000075572446 349039058 /nfs/dbraw/zinc/03/90/58/349039058.db2.gz MMCVBLUOSRVOPY-CYBMUJFWSA-N 1 0 282.340 0.309 50 0 CCAARO NC(=O)c1cncc(N2CC[NH+](CC3CC3)CC2)n1 ZINC000080804630 349229895 /nfs/dbraw/zinc/22/98/95/349229895.db2.gz XMERARYVIQANEA-UHFFFAOYSA-N 1 0 261.329 0.108 50 0 CCAARO CCN(CC)C(=O)NCCC[NH+]1CCC(O)CC1 ZINC000089967714 349416726 /nfs/dbraw/zinc/41/67/26/349416726.db2.gz OTGOZSBEZAYAAY-UHFFFAOYSA-N 1 0 257.378 0.885 50 0 CCAARO CNC(=O)CC[N@@H+]1CCC[C@@H](Cc2nccn2C)C1 ZINC000090003951 349419575 /nfs/dbraw/zinc/41/95/75/349419575.db2.gz DNRFUNKWISLNKD-LBPRGKRZSA-N 1 0 264.373 0.811 50 0 CCAARO Nc1ncccc1C[N@@H+]1CC[C@]2(C1)CCCNC2=O ZINC000091620840 180208654 /nfs/dbraw/zinc/20/86/54/180208654.db2.gz OEYDZBMJRKDVCP-AWEZNQCLSA-N 1 0 260.341 0.766 50 0 CCAARO Cn1cccc1-c1cc(C(=O)N2[C@@H]3CC[C@H]2C[NH2+]C3)[nH]n1 ZINC000091602800 180203427 /nfs/dbraw/zinc/20/34/27/180203427.db2.gz MWSYWFDUGWXSMG-PHIMTYICSA-N 1 0 285.351 0.992 50 0 CCAARO CC1(C)C[N@H+](CCCn2cnnn2)CC[C@]1(C)O ZINC000091665856 180222070 /nfs/dbraw/zinc/22/20/70/180222070.db2.gz CTHMHDVSFHABRQ-LBPRGKRZSA-N 1 0 253.350 0.546 50 0 CCAARO CCC[C@]1(CO)CCC[N@H+](CCCn2cnnn2)C1 ZINC000091712978 180231030 /nfs/dbraw/zinc/23/10/30/180231030.db2.gz FMRPPMHEAJYPAL-ZDUSSCGKSA-N 1 0 267.377 0.938 50 0 CCAARO C[NH+](C)C[C@@H]1CN(C(=O)c2cscn2)C[C@@H]1CO ZINC000091713220 180231041 /nfs/dbraw/zinc/23/10/41/180231041.db2.gz GJQPRYKIVPODBP-NXEZZACHSA-N 1 0 269.370 0.385 50 0 CCAARO Cc1nnc(CCNC(=O)[C@@H]2CCC[N@@H+](C(C)C)C2)[nH]1 ZINC000091848753 180270959 /nfs/dbraw/zinc/27/09/59/180270959.db2.gz JOWKWTKYEKBBQO-GFCCVEGCSA-N 1 0 279.388 0.892 50 0 CCAARO CN1C[C@@H](C[NH+]2CCN(c3ccccn3)CC2)CC1=O ZINC000618256503 365959941 /nfs/dbraw/zinc/95/99/41/365959941.db2.gz SQRAIBVJHOUBOU-ZDUSSCGKSA-N 1 0 274.368 0.682 50 0 CCAARO Cc1noc(C)c1NC(=O)N1CCN2CC[N@@H+](C)C[C@H]2C1 ZINC000106251547 186104685 /nfs/dbraw/zinc/10/46/85/186104685.db2.gz AVXCUGCWVUVKMX-LBPRGKRZSA-N 1 0 293.371 0.755 50 0 CCAARO C[C@H]([NH2+]C[C@@H](O)CN1CCOCC1)[C@H](C)n1cccn1 ZINC000107049257 186156821 /nfs/dbraw/zinc/15/68/21/186156821.db2.gz OSTHRZGDJWBYHV-MELADBBJSA-N 1 0 282.388 0.115 50 0 CCAARO Cc1cncc(C(=O)N2C[C@@H](CO)C3(C2)CC[NH2+]CC3)c1 ZINC000169782589 350838986 /nfs/dbraw/zinc/83/89/86/350838986.db2.gz CQWQETMXFSTNCM-AWEZNQCLSA-N 1 0 289.379 0.824 50 0 CCAARO CC(=O)NC[C@@H]1CN(c2nc3ccccc3[nH]2)CCO1 ZINC000170591111 350845718 /nfs/dbraw/zinc/84/57/18/350845718.db2.gz MDVGTGQJVABGRX-LLVKDONJSA-N 1 0 274.324 0.904 50 0 CCAARO CC(C)[C@@H](NC(=O)C1CC[NH+](C2CC2)CC1)C(N)=O ZINC000170615780 350848580 /nfs/dbraw/zinc/84/85/80/350848580.db2.gz KZUUFASIZYWNPT-GFCCVEGCSA-N 1 0 267.373 0.487 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)Cc1nc(C)sc1C ZINC000195553979 351918231 /nfs/dbraw/zinc/91/82/31/351918231.db2.gz DVGDUIBNRSWTRP-QWRGUYRKSA-N 1 0 269.370 0.405 50 0 CCAARO CN(Cc1cn(-c2ccccc2)nn1)C[C@@H](O)CO ZINC000216305562 351941261 /nfs/dbraw/zinc/94/12/61/351941261.db2.gz HQRBKJSEGJTKRQ-CYBMUJFWSA-N 1 0 262.313 0.052 50 0 CCAARO O=C(c1ccncc1)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000219554543 351968570 /nfs/dbraw/zinc/96/85/70/351968570.db2.gz AQWSPOPHAGHNKU-KBPBESRZSA-N 1 0 275.352 0.753 50 0 CCAARO C[NH+]1CCC(O)(CNC(=O)[C@@H](O)c2cccc(F)c2)CC1 ZINC000220279957 351973025 /nfs/dbraw/zinc/97/30/25/351973025.db2.gz NOLDQZMLGJWPHW-ZDUSSCGKSA-N 1 0 296.342 0.432 50 0 CCAARO C[C@H](C(=O)NC(C)(C)C)N1CCC[C@@H](S(N)(=O)=O)C1 ZINC000222081653 351981114 /nfs/dbraw/zinc/98/11/14/351981114.db2.gz JZJCYSVYJWPTRI-NXEZZACHSA-N 1 0 291.417 0.043 50 0 CCAARO COc1cccc(OCCNC(=O)[C@H]2CC[NH2+]C2)c1 ZINC000237285357 352257973 /nfs/dbraw/zinc/25/79/73/352257973.db2.gz QFFVLIQNCQRWEK-NSHDSACASA-N 1 0 264.325 0.800 50 0 CCAARO CN(CCN1CCCC1=O)C(=O)[C@H]1CC[C@@H]([NH3+])C1 ZINC000237135560 352245524 /nfs/dbraw/zinc/24/55/24/352245524.db2.gz MHMVVWLYQPOHRT-WDEREUQCSA-N 1 0 253.346 0.195 50 0 CCAARO COc1ccccc1OCCN(C)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000237145640 352246263 /nfs/dbraw/zinc/24/62/63/352246263.db2.gz KLIQXTSNWAZXGR-VXGBXAGGSA-N 1 0 294.351 0.255 50 0 CCAARO Cc1cc(C(=O)N2CC[NH2+]CC2)c2cnn(C)c2n1 ZINC000237845570 352285494 /nfs/dbraw/zinc/28/54/94/352285494.db2.gz BQHLPPXVBXTTSS-UHFFFAOYSA-N 1 0 259.313 0.322 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)Cn2cccc(C(F)(F)F)c2=O)C1 ZINC000237923994 352289267 /nfs/dbraw/zinc/28/92/67/352289267.db2.gz BTSCIMRQGBZKID-QMMMGPOBSA-N 1 0 289.257 0.427 50 0 CCAARO [NH3+]C[C@@H]1CCCN1C(=O)c1ccc(-n2cnnc2)cc1 ZINC000237971223 352291945 /nfs/dbraw/zinc/29/19/45/352291945.db2.gz ANWZPOBVNGPXSR-ZDUSSCGKSA-N 1 0 271.324 0.831 50 0 CCAARO CC[NH+]1CCC(NC(=O)N2CCCN(C)C(=O)C2)CC1 ZINC000239782552 352303690 /nfs/dbraw/zinc/30/36/90/352303690.db2.gz CPCDSMGBMJOMDB-UHFFFAOYSA-N 1 0 282.388 0.344 50 0 CCAARO C[C@@H]1C[C@H](C)CN(CC(=O)N[C@H]2CCS(=O)(=O)C2)C1 ZINC000241338641 352304533 /nfs/dbraw/zinc/30/45/33/352304533.db2.gz MCQOWQOTAJGLJI-TUAOUCFPSA-N 1 0 288.413 0.268 50 0 CCAARO C[C@@H](C(=O)Nc1nncs1)[N@H+](C)C1CCOCC1 ZINC000244646877 352310406 /nfs/dbraw/zinc/31/04/06/352310406.db2.gz GQSQYJVQLDHSKW-QMMMGPOBSA-N 1 0 270.358 0.976 50 0 CCAARO Cc1cc(C(=O)N[C@@H]([C@H]2C[C@@H](O)C2)C2CC[NH2+]CC2)on1 ZINC000244659676 352310568 /nfs/dbraw/zinc/31/05/68/352310568.db2.gz HHALUABKQJWRJY-MBNYWOFBSA-N 1 0 293.367 0.852 50 0 CCAARO Cc1nc(CC(C)C)cc(C(=O)NC[C@]2(O)CC[NH2+]C2)n1 ZINC000244873046 352314238 /nfs/dbraw/zinc/31/42/38/352314238.db2.gz WJFMMYQJQZNBBH-HNNXBMFYSA-N 1 0 292.383 0.438 50 0 CCAARO Cn1nc(CO)c2c1CCN(C[C@H]1CCCC[N@@H+]1C)C2 ZINC000252482290 352515909 /nfs/dbraw/zinc/51/59/09/352515909.db2.gz DCKJBLZQDRVZQP-GFCCVEGCSA-N 1 0 278.400 0.755 50 0 CCAARO NC(=O)[C@@H]1CCCN1C1CC[NH+]([C@H]2CCCC[C@@H]2O)CC1 ZINC000252512819 352518164 /nfs/dbraw/zinc/51/81/64/352518164.db2.gz VZJIJBFVTICQGJ-KKUMJFAQSA-N 1 0 295.427 0.704 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)c1cnc[nH]1 ZINC000252505428 352518194 /nfs/dbraw/zinc/51/81/94/352518194.db2.gz VRLNZLRURRZNEC-QWRGUYRKSA-N 1 0 252.318 0.247 50 0 CCAARO CC(C)[C@H](O)CC[NH2+][C@H]1CCC[C@H]1S(C)(=O)=O ZINC000253370975 352532315 /nfs/dbraw/zinc/53/23/15/352532315.db2.gz YXYYEXWTJVOPOY-QJPTWQEYSA-N 1 0 263.403 0.949 50 0 CCAARO CC[N@H+]1C[C@H](NS(=O)(=O)C[C@H]2CCCCO2)[C@@H](C)C1 ZINC000257366240 352553514 /nfs/dbraw/zinc/55/35/14/352553514.db2.gz OVRHXNZGMZLQJA-XQQFMLRXSA-N 1 0 290.429 0.815 50 0 CCAARO CCn1cc(S(=O)(=O)N2C[C@@H]3CCC[N@@H+]3C[C@H]2C)cn1 ZINC000257365443 352553798 /nfs/dbraw/zinc/55/37/98/352553798.db2.gz SVFTULSAXGTPDK-NEPJUHHUSA-N 1 0 298.412 0.760 50 0 CCAARO O=C(NC[C@H](O)c1ccc(Cl)cc1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000151478795 187964499 /nfs/dbraw/zinc/96/44/99/187964499.db2.gz NQMGKKADPNMCKE-TUAOUCFPSA-N 1 0 284.743 0.212 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N1CCC[C@H]([NH3+])C1 ZINC000158397600 188373609 /nfs/dbraw/zinc/37/36/09/188373609.db2.gz JNFYLCRNEWRMER-NSHDSACASA-N 1 0 266.345 0.365 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@@H](CO)C1)c1ncccc1O ZINC000299790875 354052866 /nfs/dbraw/zinc/05/28/66/354052866.db2.gz BYMYLIIBLODVCF-LLVKDONJSA-N 1 0 279.340 0.221 50 0 CCAARO Cn1nccc1C(=O)NC[C@@H]1CCC2(CC[NH2+]CC2)O1 ZINC000299787918 354052887 /nfs/dbraw/zinc/05/28/87/354052887.db2.gz YVJIABOTRMIQQO-NSHDSACASA-N 1 0 278.356 0.451 50 0 CCAARO O=C(NC[C@@H]1CCC2(CC[NH2+]CC2)O1)C1CCOCC1 ZINC000299794234 354053305 /nfs/dbraw/zinc/05/33/05/354053305.db2.gz JWFRZYARQZAIOA-ZDUSSCGKSA-N 1 0 282.384 0.830 50 0 CCAARO Cc1cc(=O)cc(C(=O)NCCC[N@@H+]2CCC[C@@H](O)C2)o1 ZINC000299796304 354053326 /nfs/dbraw/zinc/05/33/26/354053326.db2.gz PMFAVWGUABYIEE-GFCCVEGCSA-N 1 0 294.351 0.525 50 0 CCAARO CC(=O)c1ccc(NC(=O)NC[C@]2(O)CC[NH2+]C2)cc1 ZINC000299792905 354053419 /nfs/dbraw/zinc/05/34/19/354053419.db2.gz GCMFKUGNKZYVRB-AWEZNQCLSA-N 1 0 277.324 0.735 50 0 CCAARO COc1ccc(NC(=O)NC[C@@]2(O)CC[NH2+]C2)c(OC)c1 ZINC000299792254 354053607 /nfs/dbraw/zinc/05/36/07/354053607.db2.gz DVMZFAIJTLZDHF-CQSZACIVSA-N 1 0 295.339 0.550 50 0 CCAARO COCC[N@@H+]1CC[C@H](CN(C)C(=O)c2csnc2N)C1 ZINC000299802843 354054355 /nfs/dbraw/zinc/05/43/55/354054355.db2.gz RBTILJLQGRMHJF-SNVBAGLBSA-N 1 0 298.412 0.766 50 0 CCAARO O=C1NCCN1CCN1CC[C@](O)(C(F)(F)F)C1 ZINC000328673478 354248086 /nfs/dbraw/zinc/24/80/86/354248086.db2.gz PELSGQMVDDCYEG-SECBINFHSA-N 1 0 267.251 0.215 50 0 CCAARO C[N@H+](C[C@@H]1CCCS(=O)(=O)C1)C1(CO)CCC1 ZINC000332439600 354672023 /nfs/dbraw/zinc/67/20/23/354672023.db2.gz JOHPURUSIQDEMT-NSHDSACASA-N 1 0 261.387 0.658 50 0 CCAARO O=C(NC1CC[NH+](C[C@@H]2CCOC2)CC1)c1cncnc1 ZINC000273713623 192273601 /nfs/dbraw/zinc/27/36/01/192273601.db2.gz LBXKOYSYIMDQFD-LBPRGKRZSA-N 1 0 290.367 0.707 50 0 CCAARO OCc1cn([C@H]2CCC[N@H+](CC[C@@H]3CCCO3)C2)nn1 ZINC000328795974 202061288 /nfs/dbraw/zinc/06/12/88/202061288.db2.gz UKAXBDAAEHPZCU-KBPBESRZSA-N 1 0 280.372 0.976 50 0 CCAARO NC(=O)CC[N@@H+]1C[C@@H]2c3ccccc3OC[C@]2(CO)C1 ZINC000095507071 283285211 /nfs/dbraw/zinc/28/52/11/283285211.db2.gz ALRXIQSVMHHKGB-IUODEOHRSA-N 1 0 276.336 0.332 50 0 CCAARO NC(=O)C[C@@H]1CCCCN1C(=O)[C@@H]1CCC[C@H]([NH3+])C1 ZINC000299753027 283291203 /nfs/dbraw/zinc/29/12/03/283291203.db2.gz WNXVEPDCIPHBTA-WOPDTQHZSA-N 1 0 267.373 0.760 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)C1(C(F)(F)F)CC1 ZINC000067603901 283418666 /nfs/dbraw/zinc/41/86/66/283418666.db2.gz QVCFRJIMYWZFEX-RQJHMYQMSA-N 1 0 279.262 0.003 50 0 CCAARO C[N@@H+]1CC[C@](C)(C(=O)N2CCN(C(=O)C3CCC3)CC2)C1 ZINC000584887525 359227009 /nfs/dbraw/zinc/22/70/09/359227009.db2.gz QZMPPFQSLZZFLZ-INIZCTEOSA-N 1 0 293.411 0.799 50 0 CCAARO Cc1cccc2ncn(CC[N@H+](C)CCO)c(=O)c12 ZINC000584887223 359227051 /nfs/dbraw/zinc/22/70/51/359227051.db2.gz FZJJPNMECJFSDP-UHFFFAOYSA-N 1 0 261.325 0.629 50 0 CCAARO CC(C)(C[NH+]1CCCC1)NC(=O)c1cc(=O)[nH]c(=O)[nH]1 ZINC000584889576 359229570 /nfs/dbraw/zinc/22/95/70/359229570.db2.gz BKLUAEXQSOPHPX-UHFFFAOYSA-N 1 0 280.328 0.492 50 0 CCAARO C[NH+](C)C[C@H]1COCCN(C(=O)c2ccc(O)cn2)C1 ZINC000584894911 359235393 /nfs/dbraw/zinc/23/53/93/359235393.db2.gz YDXJFBMTAQKMBW-LLVKDONJSA-N 1 0 279.340 0.437 50 0 CCAARO CCc1ncc(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)cn1 ZINC000584899538 359239572 /nfs/dbraw/zinc/23/95/72/359239572.db2.gz SZAZDTYCFIBQMO-STQMWFEESA-N 1 0 290.367 0.320 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1c(Cl)cnn1C ZINC000584901170 359241238 /nfs/dbraw/zinc/24/12/38/359241238.db2.gz QNUQPHXYPHZFIH-UWVGGRQHSA-N 1 0 286.763 0.522 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CNC(=O)CCCn1cnnn1 ZINC000584901897 359241514 /nfs/dbraw/zinc/24/15/14/359241514.db2.gz AUTHSFUKKRILQY-NSHDSACASA-N 1 0 266.349 0.054 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)CCN1CCCC1=O ZINC000584900955 359241601 /nfs/dbraw/zinc/24/16/01/359241601.db2.gz DXLZACYTESLSAS-STQMWFEESA-N 1 0 297.399 0.223 50 0 CCAARO CC1(NC(=O)CCCn2cncn2)CC[NH2+]CC1 ZINC000584902468 359242664 /nfs/dbraw/zinc/24/26/64/359242664.db2.gz IEUUJLKGPAVRCK-UHFFFAOYSA-N 1 0 251.334 0.317 50 0 CCAARO COC(=O)NCCCC(=O)NCC[N@@H+]1CCC[C@H](C)C1 ZINC000069894056 291198371 /nfs/dbraw/zinc/19/83/71/291198371.db2.gz OCJNWNSAJTYHGT-LBPRGKRZSA-N 1 0 285.388 0.971 50 0 CCAARO COc1ccccc1[C@@H](O)CNC(=O)[C@@]1(C)CC[NH2+]C1 ZINC000299740015 200851785 /nfs/dbraw/zinc/85/17/85/200851785.db2.gz URWKJHSMQMOCOG-WFASDCNBSA-N 1 0 278.352 0.844 50 0 CCAARO Nc1nc2c(c(C(=O)N3CCCC[C@@H]([NH3+])C3)n1)CCCC2 ZINC000082134329 283691119 /nfs/dbraw/zinc/69/11/19/283691119.db2.gz FBARWTYOHKCJQV-SNVBAGLBSA-N 1 0 289.383 0.891 50 0 CCAARO O=C([C@@H]1C[NH2+]CCO1)N1CCO[C@@H](c2ccccc2F)C1 ZINC000237879279 296055493 /nfs/dbraw/zinc/05/54/93/296055493.db2.gz ZQRJWHIPZCMIJO-UONOGXRCSA-N 1 0 294.326 0.714 50 0 CCAARO O=C(NCCOc1cccc(Cl)c1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000276586562 193391596 /nfs/dbraw/zinc/39/15/96/193391596.db2.gz DCOACMXEFFBNER-ZYHUDNBSSA-N 1 0 284.743 0.558 50 0 CCAARO COC(=O)[C@H]1CC12CC[NH+](CCN1CCO[C@@H](C)C1)CC2 ZINC000253396814 284313582 /nfs/dbraw/zinc/31/35/82/284313582.db2.gz HJNVXLDARLTBCP-UONOGXRCSA-N 1 0 296.411 0.982 50 0 CCAARO Cc1nc(C[C@H]2CCCN(C(=O)[C@@H]3CC[NH2+]C3)C2)no1 ZINC000237773950 189889437 /nfs/dbraw/zinc/88/94/37/189889437.db2.gz CCZQRFZKDRSXOG-VXGBXAGGSA-N 1 0 278.356 0.769 50 0 CCAARO [NH3+][C@@H]1CCC[C@H](C(=O)N2CCN(Cc3ccon3)CC2)C1 ZINC000237892554 189893173 /nfs/dbraw/zinc/89/31/73/189893173.db2.gz IREKOJIGGKCXKH-QWHCGFSZSA-N 1 0 292.383 0.836 50 0 CCAARO OCC(CO)[NH2+][C@@H](Cc1ccccc1)[C@H]1C[C@H](O)C1 ZINC000243893529 189905977 /nfs/dbraw/zinc/90/59/77/189905977.db2.gz ARPCGDGQUCJNAE-QEJZJMRPSA-N 1 0 265.353 0.311 50 0 CCAARO CN(Cc1nncn1C)C(=O)[C@@H]1CCCC[N@@H+]1C ZINC000635931450 373121204 /nfs/dbraw/zinc/12/12/04/373121204.db2.gz RDKBOQBHVHWULT-JTQLQIEISA-N 1 0 251.334 0.258 50 0 CCAARO COC(=O)[C@H]1C[NH2+]C[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000022014210 284414682 /nfs/dbraw/zinc/41/46/82/284414682.db2.gz NFLXTMHXWFFYGU-BDAKNGLRSA-N 1 0 258.318 0.662 50 0 CCAARO CC[C@@H](CNC(=O)Cn1ccccc1=O)[NH+]1CCCC1 ZINC000042499863 184556605 /nfs/dbraw/zinc/55/66/05/184556605.db2.gz UWCYVQGGFHEUHL-ZDUSSCGKSA-N 1 0 277.368 0.839 50 0 CCAARO COc1ccccc1S(=O)(=O)NCC[C@H]1CC[NH2+]C1 ZINC000110797634 532956107 /nfs/dbraw/zinc/95/61/07/532956107.db2.gz VPEDGCJBPYGPTK-LLVKDONJSA-N 1 0 284.381 0.973 50 0 CCAARO COCCN1[C@H](C)CN(C(=O)C2CC[NH2+]CC2)C[C@@H]1C ZINC000237116577 285064172 /nfs/dbraw/zinc/06/41/72/285064172.db2.gz ZLFGBXQGSCXKTN-BETUJISGSA-N 1 0 283.416 0.554 50 0 CCAARO Cc1cc(C[N@@H+]2C[C@@H]3C(=O)NC(=O)[C@@H]3C2)ccc1F ZINC000335382895 208330809 /nfs/dbraw/zinc/33/08/09/208330809.db2.gz JTBZAMOLCIDDAT-PHIMTYICSA-N 1 0 262.284 0.839 50 0 CCAARO COC(=O)[C@H]1C[C@@H]([NH3+])CCN1C(=O)OC(C)(C)C ZINC000039941362 291931123 /nfs/dbraw/zinc/93/11/23/291931123.db2.gz PVCVXOYIRODFJD-DTWKUNHWSA-N 1 0 258.318 0.886 50 0 CCAARO CC(C)CS(=O)(=O)CC(=O)N1CCC[C@H](C)[C@@H]1C[NH3+] ZINC000236731608 256852080 /nfs/dbraw/zinc/85/20/80/256852080.db2.gz DTPVIXSAKIISPF-RYUDHWBXSA-N 1 0 290.429 0.643 50 0 CCAARO CC[NH+]1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000022860086 388798886 /nfs/dbraw/zinc/79/88/86/388798886.db2.gz MHLAYGHXLWSWKU-UHFFFAOYSA-N 1 0 287.363 0.920 50 0 CCAARO COCCC(=O)N[C@H]1CCC[N@@H+](C2CCN(C)CC2)C1 ZINC000014977905 388789381 /nfs/dbraw/zinc/78/93/81/388789381.db2.gz YHSVOUAVKMAVMF-ZDUSSCGKSA-N 1 0 283.416 0.698 50 0 CCAARO [NH3+]CC1CCN(c2cnn(Cc3ccncc3)c(=O)c2)CC1 ZINC000019111730 388791362 /nfs/dbraw/zinc/79/13/62/388791362.db2.gz OGRPMKLBYVZUHJ-UHFFFAOYSA-N 1 0 299.378 0.862 50 0 CCAARO C[N@@H+]1CC[C@@H]2OCCN(C(=O)CCc3ccncn3)[C@@H]2C1 ZINC000285991948 388822918 /nfs/dbraw/zinc/82/29/18/388822918.db2.gz YMAXXDMBXUEYDK-KGLIPLIRSA-N 1 0 290.367 0.341 50 0 CCAARO COCC[N@H+](C)[C@@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000027362276 388823576 /nfs/dbraw/zinc/82/35/76/388823576.db2.gz MJXNROKGTAJHAJ-JTQLQIEISA-N 1 0 272.370 0.973 50 0 CCAARO O=C(NCCc1c[nH]c2ccccc12)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040852566 388857369 /nfs/dbraw/zinc/85/73/69/388857369.db2.gz DMNKNYOHMMJVFR-SMDDNHRTSA-N 1 0 273.336 0.549 50 0 CCAARO CN1CCC[C@@](O)(C[N@@H+]2CCCC[C@@H]2CCO)C1 ZINC000041124042 388861919 /nfs/dbraw/zinc/86/19/19/388861919.db2.gz XSTLTFYNPAJUAG-KGLIPLIRSA-N 1 0 256.390 0.680 50 0 CCAARO COc1ccccc1N1CCN([C@H]2C[NH2+]C[C@@H]2O)CC1 ZINC000072168167 388959607 /nfs/dbraw/zinc/95/96/07/388959607.db2.gz TUHJMNKIHCYGRO-KBPBESRZSA-N 1 0 277.368 0.150 50 0 CCAARO CNc1ncc(CN(C)C[C@]2(O)CCC[NH2+]C2)cn1 ZINC000072421537 388962677 /nfs/dbraw/zinc/96/26/77/388962677.db2.gz QQVDKSBHOXXWPX-ZDUSSCGKSA-N 1 0 265.361 0.065 50 0 CCAARO Cc1ncc(C(=O)N2CCC([C@H](C)[NH+](C)C)CC2)c(=O)[nH]1 ZINC000077438231 388989156 /nfs/dbraw/zinc/98/91/56/388989156.db2.gz CAKKQCVQRJDNJM-JTQLQIEISA-N 1 0 292.383 0.881 50 0 CCAARO CCc1nnsc1C(=O)N1CCC[C@@H]([NH2+]C)C1 ZINC000087455566 389010765 /nfs/dbraw/zinc/01/07/65/389010765.db2.gz QKVAKEIWYQCSEF-MRVPVSSYSA-N 1 0 254.359 0.925 50 0 CCAARO C[C@@H]1CN(C(=[NH2+])NO)CCN1C(=O)OC(C)(C)C ZINC000087489410 389010834 /nfs/dbraw/zinc/01/08/34/389010834.db2.gz HNAIPTNAFIELPJ-MRVPVSSYSA-N 1 0 258.322 0.841 50 0 CCAARO CC(C)=CC(=O)N1CC[N@@H+](C)[C@]2(C1)CCNC(=O)CC2 ZINC000091746496 389023834 /nfs/dbraw/zinc/02/38/34/389023834.db2.gz TTZWJQJLJUCQRJ-HNNXBMFYSA-N 1 0 279.384 0.766 50 0 CCAARO O=C(C[N@H+]1CCC[C@H]1CCCO)NCc1cccnc1 ZINC000096420049 389060029 /nfs/dbraw/zinc/06/00/29/389060029.db2.gz KWSBIAPZCFRAGQ-AWEZNQCLSA-N 1 0 277.368 0.935 50 0 CCAARO COC(=O)CC[N@@H+]1CCN(Cc2cn(C)nc2C)[C@@H](C)C1 ZINC000097100191 389067335 /nfs/dbraw/zinc/06/73/35/389067335.db2.gz APGUSTBWMOFPIM-LBPRGKRZSA-N 1 0 294.399 0.798 50 0 CCAARO O=C(c1cnc2c(c1)CCC2)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000097655391 389068011 /nfs/dbraw/zinc/06/80/11/389068011.db2.gz ONKDYDWOXRYZFV-BETUJISGSA-N 1 0 257.337 0.862 50 0 CCAARO [NH3+]C1(C(=O)N[C@H]2CCc3n[nH]cc3C2)Cc2ccccc2C1 ZINC000225469980 389145991 /nfs/dbraw/zinc/14/59/91/389145991.db2.gz ZYEULJWTPBVEDJ-AWEZNQCLSA-N 1 0 296.374 0.880 50 0 CCAARO C[C@H]1CNC(=O)CC[N@@H+]1Cc1ccc(N(C)C)nc1 ZINC000216254487 389133580 /nfs/dbraw/zinc/13/35/80/389133580.db2.gz NMIQIXXUIOXMRA-NSHDSACASA-N 1 0 262.357 0.858 50 0 CCAARO C[C@@H]1C[C@@H]([NH3+])CCN1S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000237506322 389190101 /nfs/dbraw/zinc/19/01/01/389190101.db2.gz OBYLGFNFODRVBM-ZJUUUORDSA-N 1 0 298.364 0.916 50 0 CCAARO C[C@H]1C[C@@H]([NH3+])CCN1S(=O)(=O)c1cn(C)c(Cl)n1 ZINC000237538010 389190937 /nfs/dbraw/zinc/19/09/37/389190937.db2.gz SQKUTOKAQRDMCQ-YUMQZZPRSA-N 1 0 292.792 0.574 50 0 CCAARO COc1ccnc(CN2CC[C@H](C[NH3+])C2)c1OC ZINC000232197894 389161626 /nfs/dbraw/zinc/16/16/26/389161626.db2.gz HIZQMAWRGGNDLV-SNVBAGLBSA-N 1 0 251.330 0.879 50 0 CCAARO OCC(CO)(CO)[NH2+]Cc1ccc(OC(F)(F)F)cc1 ZINC000236497063 389168627 /nfs/dbraw/zinc/16/86/27/389168627.db2.gz YZWXHHDKPNURKB-UHFFFAOYSA-N 1 0 295.257 0.391 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1cnn(-c2ccc(F)cc2)n1 ZINC000126265554 389169001 /nfs/dbraw/zinc/16/90/01/389169001.db2.gz JDZBLTMHFRINQS-JTQLQIEISA-N 1 0 289.314 0.840 50 0 CCAARO COCCN(C)S(=O)(=O)N[C@@H]1C[N@@H+](C(C)C)C[C@H]1C ZINC000247243097 389238066 /nfs/dbraw/zinc/23/80/66/389238066.db2.gz YCCYOZIBQIOXJZ-VXGBXAGGSA-N 1 0 293.433 0.128 50 0 CCAARO CN1CC[NH+](CCC(C)(C)NC(=O)c2ccn[nH]2)CC1 ZINC000331046174 389295250 /nfs/dbraw/zinc/29/52/50/389295250.db2.gz URLVLGZCBCDDLL-UHFFFAOYSA-N 1 0 279.388 0.556 50 0 CCAARO O=C(NC[C@H](O)c1ccc(Cl)cc1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000269228458 389408495 /nfs/dbraw/zinc/40/84/95/389408495.db2.gz NQMGKKADPNMCKE-WOPDTQHZSA-N 1 0 284.743 0.212 50 0 CCAARO CO[C@H]1C(=O)N(C2CC[NH2+]CC2)C12CCOCC2 ZINC000169676663 389453445 /nfs/dbraw/zinc/45/34/45/389453445.db2.gz BBHFYCFVIUXXFK-NSHDSACASA-N 1 0 254.330 0.145 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)[C@@H](C)C1CCOCC1 ZINC000170070273 389455388 /nfs/dbraw/zinc/45/53/88/389455388.db2.gz KVIWTEZRGJVURB-DLOVCJGASA-N 1 0 256.346 0.152 50 0 CCAARO Cc1ccc(CNC(=O)NC[C@@H]2CC[NH2+]C[C@H]2O)cc1 ZINC000426423163 389666696 /nfs/dbraw/zinc/66/66/96/389666696.db2.gz YBVNGQHRHVYRNY-UONOGXRCSA-N 1 0 277.368 0.765 50 0 CCAARO C[NH2+]Cc1nnc(SCCC(=O)NC(C)C)n1C ZINC000426492776 389669222 /nfs/dbraw/zinc/66/92/22/389669222.db2.gz ITXICVBSXMTMJF-UHFFFAOYSA-N 1 0 271.390 0.541 50 0 CCAARO Cc1cc(=O)c(C(=O)NCC[NH+]2CCCC2)cn1C ZINC000426502865 389670337 /nfs/dbraw/zinc/67/03/37/389670337.db2.gz ILJIQTWVONUHNL-UHFFFAOYSA-N 1 0 263.341 0.519 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)CCc1ccnn1C ZINC000426501942 389670366 /nfs/dbraw/zinc/67/03/66/389670366.db2.gz WOLUMRBNOHWVHM-KBPBESRZSA-N 1 0 294.399 0.577 50 0 CCAARO COCCN(Cc1c(C)nn(C)c1C)C(=O)[C@@H](C)[NH+](C)C ZINC000426552121 389672371 /nfs/dbraw/zinc/67/23/71/389672371.db2.gz ZFLJRXNLJSIJBL-CYBMUJFWSA-N 1 0 296.415 0.962 50 0 CCAARO COc1cccc(CCC(=O)N2CC[C@@H]([NH3+])[C@H](O)C2)c1 ZINC000426548640 389672562 /nfs/dbraw/zinc/67/25/62/389672562.db2.gz XVYOLJXRHDUBLD-ZIAGYGMSSA-N 1 0 278.352 0.548 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)CCc1cnccn1 ZINC000426668312 389675947 /nfs/dbraw/zinc/67/59/47/389675947.db2.gz LBQKSBCBXXKTCS-KBPBESRZSA-N 1 0 292.383 0.633 50 0 CCAARO O=C(C1CC[NH+](CC[C@H]2CCOC2)CC1)N1CCOCC1 ZINC000437584101 389994803 /nfs/dbraw/zinc/99/48/03/389994803.db2.gz YZZJGOLFKDUNBH-AWEZNQCLSA-N 1 0 296.411 0.984 50 0 CCAARO O[C@H]1C=C2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5 ZINC000003881372 285361339 /nfs/dbraw/zinc/36/13/39/285361339.db2.gz XGVJWXAYKUHDOO-DANNLKNASA-N 1 0 287.315 0.749 50 0 biogenic,in-vitro CCAARO C[C@H]1C[N@H+](Cc2ccccc2)CCCN1C(=O)C(N)=O ZINC000585122174 390358094 /nfs/dbraw/zinc/35/80/94/390358094.db2.gz PKLWMLWVTNZCGX-LBPRGKRZSA-N 1 0 275.352 0.595 50 0 CCAARO COC(=O)CCNC(=O)C(C)(C)C[NH+]1CCOCC1 ZINC000585129645 390358711 /nfs/dbraw/zinc/35/87/11/390358711.db2.gz QCEPPMSVFPEYKD-UHFFFAOYSA-N 1 0 272.345 0.024 50 0 CCAARO O=C(NCC1CC[NH+]([C@H]2CCOC2)CC1)N1CCNC1=O ZINC000575616556 390843727 /nfs/dbraw/zinc/84/37/27/390843727.db2.gz QCFYKCAASBRXRS-LBPRGKRZSA-N 1 0 296.371 0.222 50 0 CCAARO C[NH2+]CC(=O)N1CCN(c2ncnc3sccc32)CC1 ZINC000237211189 131014541 /nfs/dbraw/zinc/01/45/41/131014541.db2.gz QTYCTZBEIGTFLS-UHFFFAOYSA-N 1 0 291.380 0.559 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)c2ccc(-c3ncon3)cc2)C1 ZINC000237928411 131066274 /nfs/dbraw/zinc/06/62/74/131066274.db2.gz KBZNCUXOMTYBRK-LLVKDONJSA-N 1 0 258.281 0.910 50 0 CCAARO O=C(NC[C@H](O)c1ccccc1F)C1CC[NH2+]CC1 ZINC000269076436 132108394 /nfs/dbraw/zinc/10/83/94/132108394.db2.gz CHOKYFNHADRBAE-ZDUSSCGKSA-N 1 0 266.316 0.975 50 0 CCAARO Cc1c(CC(=O)N(C)[C@H]2CC[NH2+]C2)nnn1-c1ccccc1 ZINC000269145220 132120191 /nfs/dbraw/zinc/12/01/91/132120191.db2.gz CERUKTVTDQTEKL-AWEZNQCLSA-N 1 0 299.378 0.939 50 0 CCAARO O=C([C@@H]1Cc2ccccc2C(=O)N1)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000097610123 304400360 /nfs/dbraw/zinc/40/03/60/304400360.db2.gz LCSHUYQINPLKFE-SCRDCRAPSA-N 1 0 285.347 0.019 50 0 CCAARO COCCC[C@]1(CO)CCCN(C(=O)C2([NH3+])CC2)C1 ZINC000091808353 292384379 /nfs/dbraw/zinc/38/43/79/292384379.db2.gz BSIYHSNXWDWAJL-CYBMUJFWSA-N 1 0 270.373 0.505 50 0 CCAARO C[C@@H](NC(=O)C(=O)NCC1CC[NH2+]CC1)c1ccccc1 ZINC000002964883 169846318 /nfs/dbraw/zinc/84/63/18/169846318.db2.gz ZEINNSPTXZTQGP-GFCCVEGCSA-N 1 0 289.379 0.980 50 0 CCAARO Cc1cc(OCC[NH+](C)C)nc(N2CCOCC2)n1 ZINC000004981185 170048725 /nfs/dbraw/zinc/04/87/25/170048725.db2.gz BJZOIOWLHGQBOC-UHFFFAOYSA-N 1 0 266.345 0.562 50 0 CCAARO CC(C)[C@](O)(C(=O)OC[C@@H]1CC[N@@H+]2CCC[C@@H]12)[C@@H](C)O ZINC000005223062 170077274 /nfs/dbraw/zinc/07/72/74/170077274.db2.gz BWQSLRZZOVFVHJ-UKTARXLSSA-N 1 0 285.384 0.782 50 0 CCAARO CN(C)C(=O)CSc1nnc([C@@H]2CCC[NH2+]2)o1 ZINC000005418814 170097413 /nfs/dbraw/zinc/09/74/13/170097413.db2.gz JWJZEFGMCQIZPT-ZETCQYMHSA-N 1 0 256.331 0.674 50 0 CCAARO C[C@@]1([NH2+]C[C@H](O)COc2ccccc2)CCS(=O)(=O)C1 ZINC000005867348 170148794 /nfs/dbraw/zinc/14/87/94/170148794.db2.gz KSPDWLBSBVGPRG-GXTWGEPZSA-N 1 0 299.392 0.593 50 0 CCAARO Cn1c(N)c(NC2CC(C)(C)[NH2+]C(C)(C)C2)c(=O)[nH]c1=O ZINC000006559731 170213251 /nfs/dbraw/zinc/21/32/51/170213251.db2.gz PCEFFEWSMULXHA-UHFFFAOYSA-N 1 0 295.387 0.377 50 0 CCAARO C[NH+](C)CCNC(=O)CCC(=O)NCc1ccccc1 ZINC000006605693 170218731 /nfs/dbraw/zinc/21/87/31/170218731.db2.gz BOPVTAYTDVIDDG-UHFFFAOYSA-N 1 0 277.368 0.761 50 0 CCAARO Cc1cc(OC[C@H](O)C[NH2+]CCO)ccc1Cl ZINC000009970648 170392479 /nfs/dbraw/zinc/39/24/79/170392479.db2.gz TZBSBFTUYZPAIV-SNVBAGLBSA-N 1 0 259.733 0.970 50 0 CCAARO CCn1nccc1CNC[C@@]1(O)CCC[N@H+](C)C1 ZINC000046087390 411639368 /nfs/dbraw/zinc/63/93/68/411639368.db2.gz RATZBNVZFSMVJG-ZDUSSCGKSA-N 1 0 252.362 0.449 50 0 CCAARO COC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)OCc1ccccc1 ZINC000012506595 170492283 /nfs/dbraw/zinc/49/22/83/170492283.db2.gz DMYAHNRIJNKMAH-NEPJUHHUSA-N 1 0 278.308 0.898 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)NCc2cc[nH]n2)C1 ZINC000048331400 411656659 /nfs/dbraw/zinc/65/66/59/411656659.db2.gz FIYLDLSVJDJBPF-ZDUSSCGKSA-N 1 0 295.387 0.566 50 0 CCAARO C[C@H](C[NH+]1CCCCCC1)NCc1nc(N)n[nH]1 ZINC000534649319 411829905 /nfs/dbraw/zinc/82/99/05/411829905.db2.gz VJEAMQDTXYOOMQ-SNVBAGLBSA-N 1 0 252.366 0.741 50 0 CCAARO CCc1nnc(NC(=O)CN2CC[NH+](CC)CC2)s1 ZINC000020213832 171076364 /nfs/dbraw/zinc/07/63/64/171076364.db2.gz CGRCMKFSERRALJ-UHFFFAOYSA-N 1 0 283.401 0.677 50 0 CCAARO Cc1ccc(OC[C@H](O)CN2CC[NH+](C)CC2)cc1 ZINC000020726061 171270972 /nfs/dbraw/zinc/27/09/72/171270972.db2.gz PBCOSPAMFIIICT-CQSZACIVSA-N 1 0 264.369 0.982 50 0 CCAARO C[NH+]1CCN(CCNC(=O)c2ccccc2F)CC1 ZINC000020818904 171273338 /nfs/dbraw/zinc/27/33/38/171273338.db2.gz GLWCFWNEVRTYAB-UHFFFAOYSA-N 1 0 265.332 0.803 50 0 CCAARO C[C@H](C(=O)N1CCC[C@@H](C(N)=O)C1)[NH+]1CCCCCC1 ZINC000025408355 171456888 /nfs/dbraw/zinc/45/68/88/171456888.db2.gz GCZKGUYTRVPUHI-CHWSQXEVSA-N 1 0 281.400 0.975 50 0 CCAARO C[NH2+]C[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1 ZINC000040596717 174349178 /nfs/dbraw/zinc/34/91/78/174349178.db2.gz ZBWGIDOJQMWVKP-LLVKDONJSA-N 1 0 269.370 0.702 50 0 CCAARO CCn1cc(NC(=O)NC[C@H](O)C[NH+]2CCCCC2)cn1 ZINC000043637073 175083603 /nfs/dbraw/zinc/08/36/03/175083603.db2.gz VPRQILNJOPPNIP-ZDUSSCGKSA-N 1 0 295.387 0.871 50 0 CCAARO CNC(=O)C(=O)NCC1CC[NH+](Cc2ccsc2)CC1 ZINC000043940872 175126209 /nfs/dbraw/zinc/12/62/09/175126209.db2.gz NBVZEQLCEWDIBX-UHFFFAOYSA-N 1 0 295.408 0.822 50 0 CCAARO CCOC(=O)[C@]1(C)[C@@H](N(C)C)C(C)(C)S1(=O)=O ZINC000045028142 175293127 /nfs/dbraw/zinc/29/31/27/175293127.db2.gz HRHZNGNCDIBWTD-KWQFWETISA-N 1 0 263.359 0.445 50 0 CCAARO CN1C[C@@H](C(=O)NC[C@@H](c2cccs2)[NH+](C)C)CC1=O ZINC000046144114 175393581 /nfs/dbraw/zinc/39/35/81/175393581.db2.gz RDZXIPTXUVPKRL-QWRGUYRKSA-N 1 0 295.408 0.945 50 0 CCAARO Cc1c(C(=O)NCC[NH+]2CCCCC2)cnn1C ZINC000046855957 175399606 /nfs/dbraw/zinc/39/96/06/175399606.db2.gz GPDTZLHARAGWSA-UHFFFAOYSA-N 1 0 250.346 0.944 50 0 CCAARO [NH3+][C@H]1CCN(S(=O)(=O)c2ccc(F)cc2F)C1 ZINC000050241750 175512211 /nfs/dbraw/zinc/51/22/11/175512211.db2.gz HDBPSXWOXNQNIZ-QMMMGPOBSA-N 1 0 262.281 0.687 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)N(C)[C@@H]1CC[NH2+]C1 ZINC000050252963 175513761 /nfs/dbraw/zinc/51/37/61/175513761.db2.gz JMTLRODRSOEMKA-SNVBAGLBSA-N 1 0 272.374 0.019 50 0 CCAARO Cn1ccc(C(=O)NC[C@@H](C2CC2)[NH+](C)C)cc1=O ZINC000055719628 175581715 /nfs/dbraw/zinc/58/17/15/175581715.db2.gz ZMYRYIDCMMXNEM-LBPRGKRZSA-N 1 0 263.341 0.455 50 0 CCAARO O=S1(=O)CCC([NH+]2CCC(n3cnnc3)CC2)CC1 ZINC000065369786 175722210 /nfs/dbraw/zinc/72/22/10/175722210.db2.gz ZSNYFDVXIDRBBZ-UHFFFAOYSA-N 1 0 284.385 0.492 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1nc(C)c[nH]1 ZINC000067820058 175794686 /nfs/dbraw/zinc/79/46/86/175794686.db2.gz YSKSIMHLWZSLCP-MNOVXSKESA-N 1 0 293.371 0.128 50 0 CCAARO Cc1ccc(S(=O)(=O)N(C)[C@@H]2CC[NH2+]C2)cc1C(N)=O ZINC000071310428 176117814 /nfs/dbraw/zinc/11/78/14/176117814.db2.gz JPOLYRNIWCDDLS-SNVBAGLBSA-N 1 0 297.380 0.076 50 0 CCAARO COCc1nnc(C(=O)N2CCC[C@]3(CC[N@H+](C)C3)C2)o1 ZINC000071614962 176234405 /nfs/dbraw/zinc/23/44/05/176234405.db2.gz YPAWJXAPHKXYRF-CQSZACIVSA-N 1 0 294.355 0.774 50 0 CCAARO O=C1CCCN1[C@@H]1CCC[N@H+](CCn2cc[nH]c2=O)C1 ZINC000071714480 176249512 /nfs/dbraw/zinc/24/95/12/176249512.db2.gz IGFXKTBEDHWBDC-GFCCVEGCSA-N 1 0 278.356 0.263 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(Cc2noc(C3CC3)n2)C[C@H]1C ZINC000071864591 176281284 /nfs/dbraw/zinc/28/12/84/176281284.db2.gz MWVMUCNTFUOCKS-GHMZBOCLSA-N 1 0 280.372 0.834 50 0 CCAARO C[C@H](O)C[NH+]1CCN(C[C@@H](O)c2ccccc2F)CC1 ZINC000071877142 176286385 /nfs/dbraw/zinc/28/63/85/176286385.db2.gz LPMDTDRHUYWSON-SWLSCSKDSA-N 1 0 282.359 0.858 50 0 CCAARO COCC[NH+]1CCC(CC(=O)N2CCN(C)CC2)CC1 ZINC000071892990 176291662 /nfs/dbraw/zinc/29/16/62/176291662.db2.gz UXAMHGPJFSZRQO-UHFFFAOYSA-N 1 0 283.416 0.509 50 0 CCAARO CCOC(=O)CN(C)C(=O)C[N@H+](C)[C@H](C)C1CC1 ZINC000071896992 176292008 /nfs/dbraw/zinc/29/20/08/176292008.db2.gz YTXOKUFJNWYOMK-SNVBAGLBSA-N 1 0 256.346 0.738 50 0 CCAARO CCCCS(=O)(=O)NC[C@@H](O)C[NH+]1CCC(C)CC1 ZINC000071916236 176299592 /nfs/dbraw/zinc/29/95/92/176299592.db2.gz DIUUODNERDENFN-CYBMUJFWSA-N 1 0 292.445 0.799 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCCN(C(=O)c2cc(C3CC3)n[nH]2)C1 ZINC000072171175 176333230 /nfs/dbraw/zinc/33/32/30/176333230.db2.gz SHNSHFNXCQVKDW-HNNXBMFYSA-N 1 0 292.383 0.816 50 0 CCAARO [NH3+]C1CCN(C(=O)c2cn(-c3ccccc3)nn2)CC1 ZINC000072221283 176343450 /nfs/dbraw/zinc/34/34/50/176343450.db2.gz IPOBLCZYKOCNLX-UHFFFAOYSA-N 1 0 271.324 0.831 50 0 CCAARO CC[NH+](CC)CC(=O)N1CCC[C@@H](n2cncn2)C1 ZINC000072234968 176345299 /nfs/dbraw/zinc/34/52/99/176345299.db2.gz DOJLEWHEORJHRT-GFCCVEGCSA-N 1 0 265.361 0.783 50 0 CCAARO O=S(=O)(C[C@H]1CCCCO1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000072277721 176356741 /nfs/dbraw/zinc/35/67/41/176356741.db2.gz OCBUOGQLULCQLH-CHWSQXEVSA-N 1 0 288.413 0.665 50 0 CCAARO Cc1n[nH]cc1C(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000072279652 176357694 /nfs/dbraw/zinc/35/76/94/176357694.db2.gz RDZMGSQDXDIGAK-ZDUSSCGKSA-N 1 0 294.399 0.883 50 0 CCAARO CC(C)n1cc(C(=O)NC[C@@H]2COCC[N@H+](C)C2)cn1 ZINC000077337311 177254048 /nfs/dbraw/zinc/25/40/48/177254048.db2.gz WGTJOMVHAFJDNS-LBPRGKRZSA-N 1 0 280.372 0.772 50 0 CCAARO OC[C@H]1COCCN(Cc2cnc(N3CCCC3)nc2)C1 ZINC000077343571 177254873 /nfs/dbraw/zinc/25/48/73/177254873.db2.gz ZBVPNVOCRDPYKJ-AWEZNQCLSA-N 1 0 292.383 0.518 50 0 CCAARO O[C@]1(C[NH2+]CCc2nc3c(s2)CCC3)CNCCOC1 ZINC000077406988 177263962 /nfs/dbraw/zinc/26/39/62/177263962.db2.gz FLVNJJRMFRIYPK-CQSZACIVSA-N 1 0 297.424 0.115 50 0 CCAARO OC[C@@H]1C[NH2+]CCN1Cc1nc(-c2ccccc2)no1 ZINC000685943234 545870320 /nfs/dbraw/zinc/87/03/20/545870320.db2.gz GLCDAEPYFMCRNM-LBPRGKRZSA-N 1 0 274.324 0.503 50 0 CCAARO COCCN1[C@H](C)CN(C(=O)C[N@H+](C)C2CC2)C[C@H]1C ZINC000084705685 544491557 /nfs/dbraw/zinc/49/15/57/544491557.db2.gz QGKOVLKXRFPHFN-CHWSQXEVSA-N 1 0 283.416 0.648 50 0 CCAARO CS(=O)(=O)Cc1cn(O)c2ccccc2[n+]1=O ZINC000526055746 261493439 /nfs/dbraw/zinc/49/34/39/261493439.db2.gz LKTIKARIYWZHNE-UHFFFAOYSA-N 1 0 255.275 0.338 50 0 CCAARO COCC[N@@H+]1CCN(c2ncnc3c2cnn3C)C[C@@H]1C ZINC000069951261 274032025 /nfs/dbraw/zinc/03/20/25/274032025.db2.gz UUNLPMXCOYMQLA-NSHDSACASA-N 1 0 290.371 0.520 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1ccc(-n2cnnc2)cc1 ZINC000125881400 274604401 /nfs/dbraw/zinc/60/44/01/274604401.db2.gz MMOWHEVHCHTSFH-NSHDSACASA-N 1 0 271.324 0.701 50 0 CCAARO NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@H]1CC[NH2+]C1 ZINC000062114583 274937534 /nfs/dbraw/zinc/93/75/34/274937534.db2.gz VJFIOEBIKCCRNI-YPMHNXCESA-N 1 0 273.336 0.035 50 0 CCAARO O=C([C@H]1C[C@H](O)C[NH2+]1)N1CCc2sccc2C1 ZINC000020433846 275009951 /nfs/dbraw/zinc/00/99/51/275009951.db2.gz ZKGHUYBRERDDRE-VHSXEESVSA-N 1 0 252.339 0.356 50 0 CCAARO CC[N@@H+]1CCCN(c2ncccc2S(N)(=O)=O)CC1 ZINC000096453671 276165497 /nfs/dbraw/zinc/16/54/97/276165497.db2.gz RRNNMDPSSKPNNY-UHFFFAOYSA-N 1 0 284.385 0.261 50 0 CCAARO COCC[N@H+](C)C[C@H]1C[C@H](CO)CN(c2ncccn2)C1 ZINC000091665589 277213793 /nfs/dbraw/zinc/21/37/93/277213793.db2.gz WVEMXWOFFKOAJX-KGLIPLIRSA-N 1 0 294.399 0.490 50 0 CCAARO CC(C)(C)[C@H]([NH3+])C(=O)N1CCC[C@H](Cn2cncn2)C1 ZINC000236679774 277248230 /nfs/dbraw/zinc/24/82/30/277248230.db2.gz MCDRLCPGWSRBIW-NWDGAFQWSA-N 1 0 279.388 0.890 50 0 CCAARO CC(C)(F)C(=O)N1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000236773125 277305431 /nfs/dbraw/zinc/30/54/31/277305431.db2.gz CAUCBCSJZVILQU-RYUDHWBXSA-N 1 0 299.390 0.841 50 0 CCAARO COc1cccc2sc(NC(=O)[C@@H]3C[C@@H](O)C[NH2+]3)nc21 ZINC000299751663 277465112 /nfs/dbraw/zinc/46/51/12/277465112.db2.gz RFEHPTPZPCOWIL-SFYZADRCSA-N 1 0 293.348 0.966 50 0 CCAARO COc1cccc(C(=O)N[C@H]2CCOC2)c1OCCC[NH3+] ZINC000299800866 278008306 /nfs/dbraw/zinc/00/83/06/278008306.db2.gz SWJAPAIQEDGJSK-NSHDSACASA-N 1 0 294.351 0.942 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2CCN(C)C(=O)C2)C[C@H]1[NH+](C)C ZINC000257366169 278676454 /nfs/dbraw/zinc/67/64/54/278676454.db2.gz METNMEBSJJKENI-GRYCIOLGSA-N 1 0 267.373 0.263 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccc(-n3cnnc3)cc2)CC[NH2+]1 ZINC000188401444 278684509 /nfs/dbraw/zinc/68/45/09/278684509.db2.gz PWAPPSXEGFXQSX-LLVKDONJSA-N 1 0 271.324 0.701 50 0 CCAARO Cc1cnc(C(=O)N2CCO[C@H]3CC[N@@H+](C)C[C@@H]32)cn1 ZINC000332212581 279008388 /nfs/dbraw/zinc/00/83/88/279008388.db2.gz JJVCGAYKDYCVRD-STQMWFEESA-N 1 0 276.340 0.330 50 0 CCAARO CC[C@H](O)C[N@@H+]1CCC[C@@H](CNS(=O)(=O)C(C)C)C1 ZINC000222103729 288104611 /nfs/dbraw/zinc/10/46/11/288104611.db2.gz PAPKRQQBMRRNGU-STQMWFEESA-N 1 0 292.445 0.797 50 0 CCAARO Cn1cc(C(=O)N2CC[NH2+]CC2)c(C(C)(C)C)n1 ZINC000237756806 279328305 /nfs/dbraw/zinc/32/83/05/279328305.db2.gz MKZJUMDAFXUKRR-UHFFFAOYSA-N 1 0 250.346 0.763 50 0 CCAARO CC[N@@H+]1CCC[C@](O)(CN2C[C@@H](C)O[C@H](C)C2)C1 ZINC000105966685 279336432 /nfs/dbraw/zinc/33/64/32/279336432.db2.gz MUSALSZMBZNHGT-MGPQQGTHSA-N 1 0 256.390 0.942 50 0 CCAARO Cc1cc(C(=O)N(C)[C@H]2CC[NH2+]C2)c2cnn(C)c2n1 ZINC000179063808 280320864 /nfs/dbraw/zinc/32/08/64/280320864.db2.gz XPGDOWCHJXSYLZ-JTQLQIEISA-N 1 0 273.340 0.711 50 0 CCAARO CC[C@H]1C(=O)NCCN1C(=O)[C@H]1CC12CC[NH2+]CC2 ZINC000070256784 281031759 /nfs/dbraw/zinc/03/17/59/281031759.db2.gz WOFVFGQOEDZYPK-MNOVXSKESA-N 1 0 265.357 0.113 50 0 CCAARO Cc1cnn(CCC(=O)N2C[C@H]([NH3+])[C@@H](C3CC3)C2)c1 ZINC000091650698 292999582 /nfs/dbraw/zinc/99/95/82/292999582.db2.gz BGDZNPURYLHOFV-OLZOCXBDSA-N 1 0 262.357 0.777 50 0 CCAARO C[C@@H]1CN(C[C@@H]2CCCN2C(=O)[C@@H]2CC[NH2+]C2)C[C@@H](C)O1 ZINC000237408418 297016869 /nfs/dbraw/zinc/01/68/69/297016869.db2.gz IYZQLEFAGDWDHQ-TUVASFSCSA-N 1 0 295.427 0.696 50 0 CCAARO [NH3+][C@@H]1CCc2ccc(S(=O)(=O)N3CCOCC3)cc21 ZINC000019746046 295323679 /nfs/dbraw/zinc/32/36/79/295323679.db2.gz RXBBXEVXPIYHLT-CYBMUJFWSA-N 1 0 282.365 0.654 50 0 CCAARO Cc1ccccc1CN(CC[NH+](C)C)C[C@@H](O)CO ZINC000063870490 302098720 /nfs/dbraw/zinc/09/87/20/302098720.db2.gz UJRMOOOGXQRYHB-OAHLLOKOSA-N 1 0 266.385 0.712 50 0 CCAARO [NH3+]C[C@@H]1CCN(C(=O)CCN2CCCCCC2=O)C1 ZINC000534580447 328311455 /nfs/dbraw/zinc/31/14/55/328311455.db2.gz NJCDOXYIBHWIAM-LBPRGKRZSA-N 1 0 267.373 0.586 50 0 CCAARO Cc1cc(C)cc(S(=O)(=O)NC[C@@]2(O)CCC[NH2+]C2)c1 ZINC000534588310 328316429 /nfs/dbraw/zinc/31/64/29/328316429.db2.gz ZRNHGSRQDHQMKM-CQSZACIVSA-N 1 0 298.408 0.696 50 0 CCAARO CC1=NO[C@@](C)(C(=O)N2C[C@H]3CC[C@@H](C2)[C@H]3[NH3+])C1 ZINC000534644146 328329901 /nfs/dbraw/zinc/32/99/01/328329901.db2.gz MAPAQRQZFLHLEL-MPPDQPJWSA-N 1 0 251.330 0.737 50 0 CCAARO C[C@H](CNS(=O)(=O)C1CC1)[NH2+]CCc1ncc[nH]1 ZINC000534644682 328330330 /nfs/dbraw/zinc/33/03/30/328330330.db2.gz CTQYFBJUITVHSI-SECBINFHSA-N 1 0 272.374 0.012 50 0 CCAARO O=C(NCc1nc(C(F)(F)F)n[nH]1)[C@H]1CCC[NH2+]C1 ZINC000534633664 328332643 /nfs/dbraw/zinc/33/26/43/328332643.db2.gz KIYWJQRPLPMCHF-LURJTMIESA-N 1 0 277.250 0.439 50 0 CCAARO O=C(NCCc1ccc2c(c1)OCO2)[C@@H]1C=CC[NH2+]1 ZINC000534633983 328332766 /nfs/dbraw/zinc/33/27/66/328332766.db2.gz UPSRRGBLOBTFSM-NSHDSACASA-N 1 0 260.293 0.602 50 0 CCAARO Cc1cc(C)c(S(=O)(=O)N[C@@H]2C[NH2+]C[C@H]2O)c(C)c1 ZINC000534637053 328334321 /nfs/dbraw/zinc/33/43/21/328334321.db2.gz QGDDKMPUCZXUOK-VXGBXAGGSA-N 1 0 284.381 0.223 50 0 CCAARO C[C@H](CS(C)(=O)=O)[NH2+]CC1(CN2CCCC2)CC1 ZINC000534640807 328336045 /nfs/dbraw/zinc/33/60/45/328336045.db2.gz HKVBPCHZPQDITF-GFCCVEGCSA-N 1 0 274.430 0.885 50 0 CCAARO CSc1ncc(CNC(=O)[C@H]2C=CC[NH2+]2)n1C ZINC000534655159 328339427 /nfs/dbraw/zinc/33/94/27/328339427.db2.gz WCVVJFQPYMRDCU-SECBINFHSA-N 1 0 252.343 0.286 50 0 CCAARO CC[NH+](CC)CC1(NC(=O)c2cncc(=O)[nH]2)CC1 ZINC000534648601 328343683 /nfs/dbraw/zinc/34/36/83/328343683.db2.gz KQUJNPUBNNMJLU-UHFFFAOYSA-N 1 0 264.329 0.374 50 0 CCAARO CNC(=O)c1cccnc1Sc1nnc(C[NH3+])n1C ZINC000534667315 328345896 /nfs/dbraw/zinc/34/58/96/328345896.db2.gz XMKWVMZLFSAPHW-UHFFFAOYSA-N 1 0 278.341 0.180 50 0 CCAARO CCOC(=O)N1CC[C@H]([NH2+]CCn2cncn2)C1 ZINC000534671642 328347852 /nfs/dbraw/zinc/34/78/52/328347852.db2.gz MVVQGKNRCSCXTB-JTQLQIEISA-N 1 0 253.306 0.099 50 0 CCAARO O=C(CCC(F)(F)F)NC[C@@]1(O)CCC[NH2+]C1 ZINC000534672957 328348477 /nfs/dbraw/zinc/34/84/77/328348477.db2.gz IKOPLMADWBMHTQ-SECBINFHSA-N 1 0 254.252 0.560 50 0 CCAARO O=C(N[C@H]1C[NH2+]CC[C@H]1O)c1ccc(SCCO)cc1 ZINC000534661954 328349745 /nfs/dbraw/zinc/34/97/45/328349745.db2.gz FTZZPUYYGJCWFA-QWHCGFSZSA-N 1 0 296.392 0.224 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)NCc2cccc(-c3nn[nH]n3)c2)C1 ZINC000534662143 328350147 /nfs/dbraw/zinc/35/01/47/328350147.db2.gz DAUHJQJINWOCDK-NWDGAFQWSA-N 1 0 286.339 0.610 50 0 CCAARO CCc1cc(C(=O)N[C@H]2C[N@H+](C)C[C@@H]2OC)cc(=O)[nH]1 ZINC000534676169 328351790 /nfs/dbraw/zinc/35/17/90/328351790.db2.gz FFXYBXHWPGKZTA-RYUDHWBXSA-N 1 0 279.340 0.408 50 0 CCAARO CC(C)C(=O)NCC[NH2+]C[C@@H](O)COc1ccccc1 ZINC000028262372 326948074 /nfs/dbraw/zinc/94/80/74/326948074.db2.gz HYWONZSREFAXIL-CYBMUJFWSA-N 1 0 280.368 0.788 50 0 CCAARO CC(C)n1nnnc1C[NH2+][C@H]1CCCC[C@H]1C(N)=O ZINC000130806799 329528164 /nfs/dbraw/zinc/52/81/64/329528164.db2.gz CQRAMWGGHZEJTC-ZJUUUORDSA-N 1 0 266.349 0.388 50 0 CCAARO CC1(C)CN(CCNC(=O)CC[NH2+]C2CC2)CCO1 ZINC000576052134 335146382 /nfs/dbraw/zinc/14/63/82/335146382.db2.gz BPCPFKRJVDLHPS-UHFFFAOYSA-N 1 0 269.389 0.356 50 0 CCAARO CC(C)CCn1cc(C(=O)N2CC[NH2+][C@H](C)C2)nn1 ZINC000155019890 519701576 /nfs/dbraw/zinc/70/15/76/519701576.db2.gz UECNITRNQPNZJH-LLVKDONJSA-N 1 0 265.361 0.758 50 0 CCAARO Cc1ccc2ncc(C[NH2+]CCNC(=O)c3ccn[nH]3)n2c1 ZINC000096500142 534517591 /nfs/dbraw/zinc/51/75/91/534517591.db2.gz ZAAOIIFHPJUCGM-UHFFFAOYSA-N 1 0 298.350 0.885 50 0 CCAARO Cc1cnn(C)c1S(=O)(=O)N[C@@](C)(C[NH3+])CC(C)C ZINC000420449576 534731784 /nfs/dbraw/zinc/73/17/84/534731784.db2.gz KIXONSOJZHTKOV-GFCCVEGCSA-N 1 0 288.417 0.770 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)c2ccc(-n3cncn3)cc2)C1 ZINC000157935393 527347302 /nfs/dbraw/zinc/34/73/02/527347302.db2.gz ACEWPFZFJLMMFR-GFCCVEGCSA-N 1 0 271.324 0.831 50 0 CCAARO CCO[C@H](C)C(=O)NCCNc1cc[nH+]cc1C ZINC000426640520 528001262 /nfs/dbraw/zinc/00/12/62/528001262.db2.gz PQFPTYMTRCZABU-LLVKDONJSA-N 1 0 251.330 0.765 50 0 CCAARO CCNc1ncc(CN2CCO[C@H](CC[NH3+])C2)cn1 ZINC000097805785 528448841 /nfs/dbraw/zinc/44/88/41/528448841.db2.gz QDPGMNOKBHWXIL-GFCCVEGCSA-N 1 0 265.361 0.458 50 0 CCAARO CC(C)c1nnc(N2C[C@H](O)[C@@H]([NH+](C)C)C2)s1 ZINC000670434424 545234617 /nfs/dbraw/zinc/23/46/17/545234617.db2.gz JALZNINFIVSMRJ-IUCAKERBSA-N 1 0 256.375 0.773 50 0 CCAARO CCOC(C)(C)C(=O)N1CC[C@@H](N2CC[NH+](C)CC2)C1 ZINC000670435227 545234658 /nfs/dbraw/zinc/23/46/58/545234658.db2.gz OYOLVHWVPBHNFI-CYBMUJFWSA-N 1 0 283.416 0.650 50 0 CCAARO CO[C@H]1C[N@@H+](C2CCN(C(=O)C(C)C)CC2)C[C@@H]1O ZINC000670437761 545235015 /nfs/dbraw/zinc/23/50/15/545235015.db2.gz YPROVPHJKOGZPY-STQMWFEESA-N 1 0 270.373 0.325 50 0 CCAARO CC(C)c1noc(CN2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)n1 ZINC000670456649 545236473 /nfs/dbraw/zinc/23/64/73/545236473.db2.gz VYIHQSWZIOQYHD-RYUDHWBXSA-N 1 0 280.372 0.834 50 0 CCAARO C[NH+](C)[C@@H]1CCC[C@H]1NS(=O)(=O)c1cccnc1 ZINC000682256393 545476673 /nfs/dbraw/zinc/47/66/73/545476673.db2.gz ASKQWNWTJQSDBR-VXGBXAGGSA-N 1 0 269.370 0.843 50 0 CCAARO CS(=O)(=O)Nc1ccc([C@H]2NCCC[C@H]2[NH3+])cc1 ZINC000757209165 581688004 /nfs/dbraw/zinc/68/80/04/581688004.db2.gz FYRAFTAWQKHEOS-VXGBXAGGSA-N 1 0 269.370 0.810 50 0 CCAARO CC[NH+]1CCN(CC(=O)NCCSC(F)(F)F)CC1 ZINC000746129706 581894831 /nfs/dbraw/zinc/89/48/31/581894831.db2.gz JNNPAMRNMDVAPU-UHFFFAOYSA-N 1 0 299.362 0.993 50 0 CCAARO CC(C)C[C@](C)(C[NH3+])NC(=O)CCc1cn[nH]n1 ZINC000864092816 614228723 /nfs/dbraw/zinc/22/87/23/614228723.db2.gz ZBCINUNSAKPCBR-GFCCVEGCSA-N 1 0 253.350 0.617 50 0 CCAARO CCNC(=O)[C@@H]1CCN(C(=O)C2([NH3+])CCCC2)C1 ZINC000952985420 615064982 /nfs/dbraw/zinc/06/49/82/615064982.db2.gz BKQBQTGGZYYBMK-SNVBAGLBSA-N 1 0 253.346 0.243 50 0 CCAARO CCOc1cc(N2CC([NH2+][C@@H]3CCOC3)C2)ncn1 ZINC000952994325 615507660 /nfs/dbraw/zinc/50/76/60/615507660.db2.gz ZOBGDJYACYPZKZ-SNVBAGLBSA-N 1 0 264.329 0.442 50 0 CCAARO C[N@@H+]1CCCCC[C@H]1C(=O)NC1CC[NH+](CC(=O)[O-])CC1 ZINC000952990276 616178125 /nfs/dbraw/zinc/17/81/25/616178125.db2.gz XUJFQAVZGJURQW-ZDUSSCGKSA-N 1 0 297.399 0.526 50 0 CCAARO Cc1cccc(N2CC[NH+](CCCn3cnnn3)CC2)n1 ZINC000020211264 625285929 /nfs/dbraw/zinc/28/59/29/625285929.db2.gz FUWITASHUIYXOK-UHFFFAOYSA-N 1 0 287.371 0.589 50 0 CCAARO OCCOCCN1CC[NH+](C[C@@H]2CC=CCC2)CC1 ZINC000022027682 624660493 /nfs/dbraw/zinc/66/04/93/624660493.db2.gz KOOUCMCAUHLOOH-OAHLLOKOSA-N 1 0 268.401 0.969 50 0 CCAARO c1ccc([C@@H]2Cn3nnc(CN4CC[NH2+]CC4)c3CO2)cc1 ZINC000888088185 630837786 /nfs/dbraw/zinc/83/77/86/630837786.db2.gz YAKVRMJWELWGJT-INIZCTEOSA-N 1 0 299.378 0.955 50 0 CCAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@H](C(N)=O)C2)CC1 ZINC000000757869 650004646 /nfs/dbraw/zinc/00/46/46/650004646.db2.gz YWHXSBFFNPLELV-NSHDSACASA-N 1 0 283.372 0.805 50 0 CCAARO Cc1ccccc1[C@@H]1CN(C(=O)[C@H]([NH3+])CO)CCO1 ZINC000888095799 631287905 /nfs/dbraw/zinc/28/79/05/631287905.db2.gz GWWSTPSMJRBBPW-OLZOCXBDSA-N 1 0 264.325 0.215 50 0 CCAARO Cc1cc(N)n(CC(=O)N2CC([NH+]3CCCCC3)C2)n1 ZINC000952987384 649614983 /nfs/dbraw/zinc/61/49/83/649614983.db2.gz HGGQHUMFPBVWFP-UHFFFAOYSA-N 1 0 277.372 0.470 50 0 CCAARO O=C1CN(Cc2ccccc2)C(=O)[C@H](Cc2c[nH]cn2)N1 ZINC000223944793 799686258 /nfs/dbraw/zinc/68/62/58/799686258.db2.gz QMUZOQAEBLAQOJ-ZDUSSCGKSA-N 1 0 284.319 0.479 50 0 CCAARO O=c1cc([C@H]2CCC[N@H+](CCn3cncn3)C2)nc[nH]1 ZINC000240662538 800665165 /nfs/dbraw/zinc/66/51/65/800665165.db2.gz PLYQFYPBRLNTEI-NSHDSACASA-N 1 0 274.328 0.653 50 0 CCAARO [NH3+][C@@H]1[C@@H]2CC[C@H]1CN(Cc1cnc(NCC(=O)[O-])nc1)C2 ZINC000426589102 812859480 /nfs/dbraw/zinc/85/94/80/812859480.db2.gz RHVBXRRIWVJMBP-PTEHBNRSSA-N 1 0 291.355 0.142 50 0 CCAARO Cc1cnc(N2CCO[C@@H](C[NH3+])C2)nc1N(C)C ZINC000032529688 816291567 /nfs/dbraw/zinc/29/15/67/816291567.db2.gz LXRJEMXJMUJLLL-JTQLQIEISA-N 1 0 251.334 0.015 50 0 CCAARO Cc1ncc(CN2CC[N@H+](C)[C@@H](CCO)C2)n1C ZINC000032565280 816338598 /nfs/dbraw/zinc/33/85/98/816338598.db2.gz LJVVOYPJKVFJPY-LBPRGKRZSA-N 1 0 252.362 0.227 50 0 CCAARO Cc1nccn1[C@H](C)C(=O)N[C@H]1CC(=O)N(C)C1 ZINC000032580870 816363849 /nfs/dbraw/zinc/36/38/49/816363849.db2.gz DENOICSLETVTPQ-SCZZXKLOSA-N 1 0 250.302 0.099 50 0 CCAARO Cc1nc(Cl)cc(N(C)CC[N@H+](C)CCO)n1 ZINC000691297388 817844191 /nfs/dbraw/zinc/84/41/91/817844191.db2.gz WOTZICWJRRUWSZ-UHFFFAOYSA-N 1 0 258.753 0.799 50 0 CCAARO CC(C)N(C(=O)CN1CCC[C@@H]([NH2+]CCO)C1)C(C)C ZINC000708536139 819788246 /nfs/dbraw/zinc/78/82/46/819788246.db2.gz VDRGFFKMIDWTSM-CQSZACIVSA-N 1 0 285.432 0.678 50 0 CCAARO C[C@H](CS(C)(=O)=O)[NH2+]CC1(Cn2ccnc2)CC1 ZINC000821381944 821462839 /nfs/dbraw/zinc/46/28/39/821462839.db2.gz QIXCGVZQNYBGLR-LLVKDONJSA-N 1 0 271.386 0.686 50 0 CCAARO C[C@H](CS(C)(=O)=O)[NH2+]CC1(CN2CCOCC2)CC1 ZINC000821381914 821463634 /nfs/dbraw/zinc/46/36/34/821463634.db2.gz GQPSACXENOXNMQ-GFCCVEGCSA-N 1 0 290.429 0.122 50 0 CCAARO CCC[N@@H+]1CCC[C@@H](NS(=O)(=O)N2CCCC2)C1 ZINC000822922696 821499876 /nfs/dbraw/zinc/49/98/76/821499876.db2.gz FGYIIBOMFXOLLP-GFCCVEGCSA-N 1 0 275.418 0.791 50 0 CCAARO CC[N@@H+]1CCC[C@H]1C(=O)N1CCN(c2cnccn2)CC1 ZINC000823112166 821508546 /nfs/dbraw/zinc/50/85/46/821508546.db2.gz LGGXASUVBVOMPA-ZDUSSCGKSA-N 1 0 289.383 0.610 50 0 CCAARO C[NH+](C)C[C@H]1COCCN(S(=O)(=O)c2cccnc2)C1 ZINC000823690046 821532049 /nfs/dbraw/zinc/53/20/49/821532049.db2.gz KJVRHVKUAUMGRW-GFCCVEGCSA-N 1 0 299.396 0.280 50 0 CCAARO CN1CC[NH+](CC2(CNC(=O)[C@H]3CCOC3)CC2)CC1 ZINC000823789076 821541881 /nfs/dbraw/zinc/54/18/81/821541881.db2.gz BMICKFWJMUCCQS-ZDUSSCGKSA-N 1 0 281.400 0.167 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)[C@H]2CC[C@H](O)CC2)C1 ZINC000824412389 821630532 /nfs/dbraw/zinc/63/05/32/821630532.db2.gz LVOGMPICYJNIIG-IHRRRGAJSA-N 1 0 284.400 0.622 50 0 CCAARO CS(=O)(=O)NCCCCC[NH+]1CCOCC1 ZINC000824864472 821640288 /nfs/dbraw/zinc/64/02/88/821640288.db2.gz PVOIMEBQGFXIRD-UHFFFAOYSA-N 1 0 250.364 0.038 50 0 CCAARO Nc1nc(CCCNC(=O)[C@@H]([NH3+])Cc2cnc[nH]2)cs1 ZINC000827530304 821681878 /nfs/dbraw/zinc/68/18/78/821681878.db2.gz LNUDWEXJHBHTRK-JTQLQIEISA-N 1 0 294.384 0.067 50 0 CCAARO C([NH2+]C1CCOCC1)C1(CN2CCOCC2)CC1 ZINC000827603731 821683041 /nfs/dbraw/zinc/68/30/41/821683041.db2.gz GZESIKCGAFZKTN-UHFFFAOYSA-N 1 0 254.374 0.867 50 0 CCAARO CN(C)C(=O)[C@@H]1CN(C(=O)CCC[NH+]2CCCC2)CCO1 ZINC000827789289 821693003 /nfs/dbraw/zinc/69/30/03/821693003.db2.gz DWMWTBJKPUQNRQ-ZDUSSCGKSA-N 1 0 297.399 0.178 50 0 CCAARO CN(C)C(=O)NCC(=O)N(C)C[C@H]1CC[N@H+](C)C1(C)C ZINC000827881245 821703441 /nfs/dbraw/zinc/70/34/41/821703441.db2.gz TZKCBLARLAPEOR-LLVKDONJSA-N 1 0 284.404 0.446 50 0 CCAARO O=C(NCCC[N@H+]1CCC[C@H](CO)C1)c1cccc(=O)[nH]1 ZINC000828711213 821813161 /nfs/dbraw/zinc/81/31/61/821813161.db2.gz RDKJYRZOJJKNGR-LBPRGKRZSA-N 1 0 293.367 0.611 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@H](CO)C1)c1cncc(F)c1 ZINC000828711167 821814382 /nfs/dbraw/zinc/81/43/82/821814382.db2.gz MMKKCKJNYJMTTE-NSHDSACASA-N 1 0 281.331 0.655 50 0 CCAARO O[C@H]1C[N@H+](CCC(F)(F)F)C[C@@H]1N1CCOCC1 ZINC000828896800 821848130 /nfs/dbraw/zinc/84/81/30/821848130.db2.gz SHLUQTDMZIIARN-UWVGGRQHSA-N 1 0 268.279 0.316 50 0 CCAARO Cn1cc(/C=C/C(=O)N2[C@@H]3CC[C@H]2C[NH2+]CC3)cn1 ZINC000065457014 822338885 /nfs/dbraw/zinc/33/88/85/822338885.db2.gz RKBODQIHVZLLBO-MHDDQSTRSA-N 1 0 260.341 0.786 50 0 CCAARO Cn1ccnc(O[C@H]2Cc3ccccc3[C@@H]2[NH3+])c1=O ZINC000585652731 840933981 /nfs/dbraw/zinc/93/39/81/840933981.db2.gz ULHJITFBERUWIO-RYUDHWBXSA-N 1 0 257.293 0.784 50 0 CCAARO Nc1cc(N2CC[NH+](C3CCSCC3)CC2)nc(N)n1 ZINC000065526736 848207571 /nfs/dbraw/zinc/20/75/71/848207571.db2.gz BVMOXGYBOWKAHH-UHFFFAOYSA-N 1 0 294.428 0.659 50 0 CCAARO [NH3+]CCCC[C@@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O ZINC000146756927 849552299 /nfs/dbraw/zinc/55/22/99/849552299.db2.gz MIXHYPHPULMTBG-QWHCGFSZSA-N 1 0 291.351 0.047 50 0 CCAARO O=C(c1ccccc1[C@H]1CC[NH2+]C1)N1CCNC(=O)CC1 ZINC000072172815 854029310 /nfs/dbraw/zinc/02/93/10/854029310.db2.gz AEIVKGKYHYLBDE-LBPRGKRZSA-N 1 0 287.363 0.726 50 0 CCAARO CC(C)[N@@H+]1CCC[C@H](C(=O)NCCc2cc(=O)[nH]cn2)C1 ZINC000095518181 185002387 /nfs/dbraw/zinc/00/23/87/185002387.db2.gz NTMCHZUIDMLJRO-LBPRGKRZSA-N 1 0 292.383 0.549 50 0 CCAARO CC(=O)N[C@@H]1C[N@@H+](Cc2cc(=O)[nH]c(=O)[nH]2)C[C@H]1C(C)C ZINC000095523448 185003708 /nfs/dbraw/zinc/00/37/08/185003708.db2.gz VNVZMNHORQSOKT-NWDGAFQWSA-N 1 0 294.355 0.068 50 0 CCAARO NC(=O)[C@@H]1C[N@H+](Cc2cccc3[nH]ccc32)CCO1 ZINC000092735847 349504417 /nfs/dbraw/zinc/50/44/17/349504417.db2.gz MIFMLBSTRVFDKJ-ZDUSSCGKSA-N 1 0 259.309 0.854 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)NC[C@@H](C1CC1)[NH+](C)C ZINC000095953210 185040502 /nfs/dbraw/zinc/04/05/02/185040502.db2.gz KAJPHYKSWBNZIB-NSHDSACASA-N 1 0 287.385 0.910 50 0 CCAARO CCc1cnc(N)nc1N1CCC[C@](CO)(C[NH+](C)C)C1 ZINC000095366181 349603004 /nfs/dbraw/zinc/60/30/04/349603004.db2.gz KSHYKWZKNCRPOZ-HNNXBMFYSA-N 1 0 293.415 0.762 50 0 CCAARO O[C@]1(CNc2nnc(C3CCC3)o2)CCC[NH2+]C1 ZINC000095359042 349603309 /nfs/dbraw/zinc/60/33/09/349603309.db2.gz GZLZRXILZUMJIM-GFCCVEGCSA-N 1 0 252.318 0.864 50 0 CCAARO CCCC[C@H]([NH3+])C(=O)N1CCN(Cc2nccn2C)CC1 ZINC000095466779 349613718 /nfs/dbraw/zinc/61/37/18/349613718.db2.gz FIVMQAWAFXVGGZ-ZDUSSCGKSA-N 1 0 293.415 0.582 50 0 CCAARO C[C@@H]1C[C@@H]([NH2+]C2CCN(CC(N)=O)CC2)CN1C1CC1 ZINC000095967229 349615527 /nfs/dbraw/zinc/61/55/27/349615527.db2.gz XWIBKYSKSZGUIF-DGCLKSJQSA-N 1 0 280.416 0.151 50 0 CCAARO C[C@@H]1[C@H](C)[N@H+](C)CCN1C(=O)Cn1ccccc1=O ZINC000095983388 349616563 /nfs/dbraw/zinc/61/65/63/349616563.db2.gz YMGIWLUTBWDLPD-NWDGAFQWSA-N 1 0 263.341 0.399 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)CCOC1CCOCC1 ZINC000125429383 187184298 /nfs/dbraw/zinc/18/42/98/187184298.db2.gz JZPUGVINJICQHW-NSHDSACASA-N 1 0 256.346 0.392 50 0 CCAARO Cc1ncn(C[C@H](O)C[NH+]2CCC(C)CC2)c(=O)c1C ZINC000097082223 349627227 /nfs/dbraw/zinc/62/72/27/349627227.db2.gz RPLBBVHAYRDQBI-CQSZACIVSA-N 1 0 279.384 0.953 50 0 CCAARO C[C@@H](Cc1ccc(F)cc1)[NH2+]CCN1C(=O)CNC1=O ZINC000097095418 349627586 /nfs/dbraw/zinc/62/75/86/349627586.db2.gz WHQUDFWGDRVNSN-JTQLQIEISA-N 1 0 279.315 0.898 50 0 CCAARO O=C(N[C@@H]1CCC[C@H]1O)[C@@H]1CCC[N@@H+]1C1CCOCC1 ZINC000097104362 349627796 /nfs/dbraw/zinc/62/77/96/349627796.db2.gz JDQIOTPXDDRGOL-HZSPNIEDSA-N 1 0 282.384 0.659 50 0 CCAARO COCCn1cc(CN2CC[C@H]3CC[C@@H](C2)[NH2+]3)cn1 ZINC000097095594 349627860 /nfs/dbraw/zinc/62/78/60/349627860.db2.gz HAKMNBBRAIOHON-KGLIPLIRSA-N 1 0 264.373 0.856 50 0 CCAARO CS(=O)(=O)N[C@@H]1CCC[N@H+](C[C@@H]2CCC=CO2)C1 ZINC000097105554 349628569 /nfs/dbraw/zinc/62/85/69/349628569.db2.gz SRYBCPMUDJPYNI-NEPJUHHUSA-N 1 0 274.386 0.693 50 0 CCAARO CCn1c(C)ccc(C(=O)NCCC[NH2+]C)c1=O ZINC000097117458 349628700 /nfs/dbraw/zinc/62/87/00/349628700.db2.gz RXCLWEAPPZEHHI-UHFFFAOYSA-N 1 0 251.330 0.516 50 0 CCAARO CC[N@@H+]1CCC[C@@H](Nc2ncnc3c2cnn3CCO)C1 ZINC000097200373 349634096 /nfs/dbraw/zinc/63/40/96/349634096.db2.gz ZPMNPGRIRKAMHS-LLVKDONJSA-N 1 0 290.371 0.715 50 0 CCAARO Cn1nccc1CCC(=O)N1CCCC[C@@H]1C[NH3+] ZINC000097272382 349636924 /nfs/dbraw/zinc/63/69/24/349636924.db2.gz QQCQHIDDJBTQQM-GFCCVEGCSA-N 1 0 250.346 0.693 50 0 CCAARO CN(C)c1ccc(CCNC(=O)C[C@@H]2COCC[NH2+]2)cc1 ZINC000097515013 349642709 /nfs/dbraw/zinc/64/27/09/349642709.db2.gz DGSUJSUPJNGHEZ-CQSZACIVSA-N 1 0 291.395 0.790 50 0 CCAARO Cc1ccc(C[N@@H+]2CCN(C(=O)CO)C[C@H](O)C2)cc1C ZINC000097729988 349646606 /nfs/dbraw/zinc/64/66/06/349646606.db2.gz BMSPBGKDNGFIEX-OAHLLOKOSA-N 1 0 292.379 0.301 50 0 CCAARO O=CN1CCC[N@@H+](C[C@@H](O)COc2ccc(F)cc2)CC1 ZINC000253426148 352534434 /nfs/dbraw/zinc/53/44/34/352534434.db2.gz YGQLPEZXQZQPEX-CQSZACIVSA-N 1 0 296.342 0.730 50 0 CCAARO C[C@@H]1C[N@@H+](C[C@@H](O)CN2CC(n3cccn3)C2)C[C@H](C)O1 ZINC000106844159 349733787 /nfs/dbraw/zinc/73/37/87/349733787.db2.gz GZLZNAIWEVPBMG-VNHYZAJKSA-N 1 0 294.399 0.210 50 0 CCAARO O=CN1CCC[N@@H+](C[C@H](O)COc2ccc(F)cc2)CC1 ZINC000253426142 352534995 /nfs/dbraw/zinc/53/49/95/352534995.db2.gz YGQLPEZXQZQPEX-AWEZNQCLSA-N 1 0 296.342 0.730 50 0 CCAARO C[N@H+](CC(=O)NC(N)=O)[C@@H]1CCCN(c2ccccc2)C1 ZINC000081013938 282352629 /nfs/dbraw/zinc/35/26/29/282352629.db2.gz VCDICXMFGCOYSR-CYBMUJFWSA-N 1 0 290.367 0.782 50 0 CCAARO Cc1n[nH]c(C)c1C[NH2+]CCCNS(C)(=O)=O ZINC000097160194 185551554 /nfs/dbraw/zinc/55/15/54/185551554.db2.gz HJHALNCCJFVIGI-UHFFFAOYSA-N 1 0 260.363 0.055 50 0 CCAARO Cc1ccc(OC[C@@H](O)C[NH+](CCO)CCO)c(C)c1 ZINC000002451841 347966880 /nfs/dbraw/zinc/96/68/80/347966880.db2.gz FKMPEHXRRXIFLS-AWEZNQCLSA-N 1 0 283.368 0.330 50 0 CCAARO Cc1cc(=O)oc2cc(NC(=O)[C@@H]([NH3+])[C@@H](C)O)ccc12 ZINC000002517193 347968107 /nfs/dbraw/zinc/96/81/07/347968107.db2.gz OIZVQDJSQAAKEU-OQPBUACISA-N 1 0 276.292 0.748 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)NCC(C)C ZINC000004689046 348000076 /nfs/dbraw/zinc/00/00/76/348000076.db2.gz KWYZBVJPGJEZEK-LLVKDONJSA-N 1 0 255.362 0.359 50 0 CCAARO O=S1(=O)C[C@H](O)[C@H]([NH2+]CCC2=CCCCC2)C1 ZINC000013692730 348029272 /nfs/dbraw/zinc/02/92/72/348029272.db2.gz DDEUBSYFGWSEHO-NEPJUHHUSA-N 1 0 259.371 0.624 50 0 CCAARO CC(C)(C)OC(=O)CCOCCOCCOCC[NH3+] ZINC000012953656 348024208 /nfs/dbraw/zinc/02/42/08/348024208.db2.gz CWFSAZJIJBTKRC-UHFFFAOYSA-N 1 0 277.361 0.727 50 0 in-vitro CCAARO COc1ccc(S(=O)(=O)N2CCC[NH2+]CC2)cc1 ZINC000019680008 348066655 /nfs/dbraw/zinc/06/66/55/348066655.db2.gz AVROALWVWITGTM-UHFFFAOYSA-N 1 0 270.354 0.679 50 0 CCAARO Cc1cccc(N2CCN(C(=O)[C@H]3C[C@H](O)C[NH2+]3)CC2)c1 ZINC000020434239 348077720 /nfs/dbraw/zinc/07/77/20/348077720.db2.gz SDYGQTVPRHDREO-LSDHHAIUSA-N 1 0 289.379 0.366 50 0 CCAARO O=C(NC[C@@H]1CCCO1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000016020722 348044276 /nfs/dbraw/zinc/04/42/76/348044276.db2.gz FSPXOBSQJVYQGR-UONOGXRCSA-N 1 0 260.337 0.996 50 0 CCAARO Cc1cccc(OC[C@H](O)CN2CC[NH2+]CC2)c1 ZINC000019229509 348058917 /nfs/dbraw/zinc/05/89/17/348058917.db2.gz BVNOFCQWFWCWSL-CYBMUJFWSA-N 1 0 250.342 0.640 50 0 CCAARO Nc1nonc1C(=O)NCC[NH2+]C/C=C\c1ccccc1 ZINC000033936580 348148185 /nfs/dbraw/zinc/14/81/85/348148185.db2.gz XYTLSWXOXUYYOQ-DAXSKMNVSA-N 1 0 287.323 0.685 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N(C)C1CC[NH2+]CC1 ZINC000036300112 348165873 /nfs/dbraw/zinc/16/58/73/348165873.db2.gz DETGDAJDHOOHMO-UHFFFAOYSA-N 1 0 272.374 0.399 50 0 CCAARO O=S(=O)(NC1CC[NH+](C2CC2)CC1)N1CCCCC1 ZINC000042677507 348288040 /nfs/dbraw/zinc/28/80/40/348288040.db2.gz GYGQHAJNTSQKHP-UHFFFAOYSA-N 1 0 287.429 0.934 50 0 CCAARO c1cn(C[C@H]2CCC[N@@H+](CCn3cncn3)C2)cn1 ZINC000043027874 348303899 /nfs/dbraw/zinc/30/38/99/348303899.db2.gz XRPJQNSZGVFVLQ-ZDUSSCGKSA-N 1 0 260.345 0.887 50 0 CCAARO COC[C@@H](O)C[N@H+](C)CCCn1c(=O)[nH]c2ccccc21 ZINC000050117906 348468407 /nfs/dbraw/zinc/46/84/07/348468407.db2.gz RWNQEYQOMITDTJ-LBPRGKRZSA-N 1 0 293.367 0.659 50 0 CCAARO CCCN([C@H]1CC[NH2+]C1)S(=O)(=O)c1cn(C)c(C)n1 ZINC000050252986 348471985 /nfs/dbraw/zinc/47/19/85/348471985.db2.gz FFRGIHPCPYKTKG-NSHDSACASA-N 1 0 286.401 0.491 50 0 CCAARO O=C([C@@H]1CCC[N@@H+]1C[C@H]1CCCCO1)N1CCOCC1 ZINC000062362899 348667729 /nfs/dbraw/zinc/66/77/29/348667729.db2.gz ADHBFVVWONAHJT-KGLIPLIRSA-N 1 0 282.384 0.879 50 0 CCAARO O=S(=O)(CCCNC1=[NH+]CCCN1)Cc1ccccc1 ZINC000058366364 348625885 /nfs/dbraw/zinc/62/58/85/348625885.db2.gz QKCRLEZEFVGLHU-UHFFFAOYSA-N 1 0 295.408 0.930 50 0 CCAARO Cc1nn(C)c(N(C)C)c1C[NH2+]C[C@H](C)N1CCOCC1 ZINC000058391480 348626663 /nfs/dbraw/zinc/62/66/63/348626663.db2.gz BYAKITRRLNXWKX-LBPRGKRZSA-N 1 0 295.431 0.605 50 0 CCAARO C[C@@H](C(=O)NCC[N@@H+]1CCCC[C@@H]1C)n1cncn1 ZINC000060524431 348645824 /nfs/dbraw/zinc/64/58/24/348645824.db2.gz YRGIZULIYCBQPC-RYUDHWBXSA-N 1 0 265.361 0.830 50 0 CCAARO C[N@H+](C[C@@H]1COc2ccccc2O1)C(CO)CO ZINC000065383671 348712356 /nfs/dbraw/zinc/71/23/56/348712356.db2.gz YPAHUVZLQXDRAG-LLVKDONJSA-N 1 0 253.298 0.111 50 0 CCAARO CC(C)[C@H](Cn1ccnc1)[NH2+]CC(=O)Nc1cnccn1 ZINC000065405863 348714234 /nfs/dbraw/zinc/71/42/34/348714234.db2.gz AUAHNSXDMNYXMW-LBPRGKRZSA-N 1 0 288.355 0.926 50 0 CCAARO CCO[C@H]1COC[C@@H]1[NH2+]CC(=O)NCc1ccccc1F ZINC000065456759 348717558 /nfs/dbraw/zinc/71/75/58/348717558.db2.gz WHNJKCRVJVGIAW-KBPBESRZSA-N 1 0 296.342 0.835 50 0 CCAARO Cc1c[nH+]ccc1-n1nc(C2CC2)nc1Cn1cnnn1 ZINC000065500030 348719082 /nfs/dbraw/zinc/71/90/82/348719082.db2.gz SWPCNSFUFVTSEY-UHFFFAOYSA-N 1 0 282.311 0.883 50 0 CCAARO C[C@@H]1CN(C[C@H](O)C[N@H+](C)CC2CC2)C[C@H](C)O1 ZINC000065511369 348719133 /nfs/dbraw/zinc/71/91/33/348719133.db2.gz DWZGBLBDLIMKTI-MBNYWOFBSA-N 1 0 256.390 0.798 50 0 CCAARO COCC[N@@H+]1CCC[C@H]1CNC(=O)c1cccnc1OC ZINC000065494751 348719500 /nfs/dbraw/zinc/71/95/00/348719500.db2.gz JNWGWFKQIQCMKS-LBPRGKRZSA-N 1 0 293.367 0.931 50 0 CCAARO Cn1c(C[NH2+]C[C@H]2CN(C)CCO2)nc2ccccc21 ZINC000065614995 348723882 /nfs/dbraw/zinc/72/38/82/348723882.db2.gz KODBFLDBNSNPJU-LBPRGKRZSA-N 1 0 274.368 0.994 50 0 CCAARO C[N@@H+]1C[C@H](NC(=O)c2n[nH]c3c2CCCC3)C[C@H]1CO ZINC000067642424 348780160 /nfs/dbraw/zinc/78/01/60/348780160.db2.gz LMGVZQLKGMZANC-ZJUUUORDSA-N 1 0 278.356 0.083 50 0 CCAARO Cc1nc(CC[NH3+])cc(N2C[C@@H](C)O[C@@H](C)C2)n1 ZINC000067743265 348783901 /nfs/dbraw/zinc/78/39/01/348783901.db2.gz VCXKBMPXJDNETQ-AOOOYVTPSA-N 1 0 250.346 0.900 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1[nH]cnc1C ZINC000067834257 348786406 /nfs/dbraw/zinc/78/64/06/348786406.db2.gz ACABRIHZHKQYGC-AAEUAGOBSA-N 1 0 279.388 0.488 50 0 CCAARO [NH3+]CC(=O)N1CCC(n2nccc2NC(=O)C2CC2)CC1 ZINC000067841523 348787280 /nfs/dbraw/zinc/78/72/80/348787280.db2.gz QNELQOGPNRZASV-UHFFFAOYSA-N 1 0 291.355 0.354 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H](n2cc(-c3cccnc3)nn2)C[NH2+]1 ZINC000067851649 348787477 /nfs/dbraw/zinc/78/74/77/348787477.db2.gz RPSBMIRMBFZIJS-NEPJUHHUSA-N 1 0 286.339 0.379 50 0 CCAARO CO[C@H](C)C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1 ZINC000068501714 348812926 /nfs/dbraw/zinc/81/29/26/348812926.db2.gz APKHCTBGGJOZJP-GFCCVEGCSA-N 1 0 285.432 0.942 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]Cc1cccc(OCC(N)=O)c1 ZINC000069419315 348844746 /nfs/dbraw/zinc/84/47/46/348844746.db2.gz KLACEHRZEBXJJQ-GFCCVEGCSA-N 1 0 288.351 0.926 50 0 CCAARO O=C(C[N@H+](C1CC1)C1CCCC1)N1CCNC1=O ZINC000069509414 348848608 /nfs/dbraw/zinc/84/86/08/348848608.db2.gz MIWWMSUYNXKCSD-UHFFFAOYSA-N 1 0 251.330 0.945 50 0 CCAARO Cc1ccc(O)c(C[NH2+][C@H]2CCc3ncnn3C2)n1 ZINC000069521036 348850059 /nfs/dbraw/zinc/85/00/59/348850059.db2.gz HBIDFTFORUDUDF-JTQLQIEISA-N 1 0 259.313 0.792 50 0 CCAARO Cc1ccc(N2CCC[C@H]([NH2+]CCS(C)(=O)=O)C2)nn1 ZINC000069921171 348866129 /nfs/dbraw/zinc/86/61/29/348866129.db2.gz FUZBJBZFPDLFRH-LBPRGKRZSA-N 1 0 298.412 0.388 50 0 CCAARO O=C(C[N@@H+]1CCC[C@@H]1Cn1cccn1)NC1CCOCC1 ZINC000069950217 348867121 /nfs/dbraw/zinc/86/71/21/348867121.db2.gz CDCGNVRZHPDCGU-CQSZACIVSA-N 1 0 292.383 0.643 50 0 CCAARO CCCNC(=O)NC(=O)C[N@H+](CCCO)C1CC1 ZINC000069973390 348868201 /nfs/dbraw/zinc/86/82/01/348868201.db2.gz LLXFBTQORIJNGA-UHFFFAOYSA-N 1 0 257.334 0.069 50 0 CCAARO C[C@H](C(=O)NCC(F)(F)F)N1CCO[C@H](C[NH+](C)C)C1 ZINC000070021123 348870004 /nfs/dbraw/zinc/87/00/04/348870004.db2.gz UYPVYSHQABILQK-NXEZZACHSA-N 1 0 297.321 0.316 50 0 CCAARO CC(C)CNC(=O)NC(=O)[C@H](C)[NH2+]C1CCN(C)CC1 ZINC000072299676 348920194 /nfs/dbraw/zinc/92/01/94/348920194.db2.gz PJQLQNMGHAVOLE-NSHDSACASA-N 1 0 284.404 0.541 50 0 CCAARO NC(=O)[C@H]([NH2+][C@H]1CCc2ncnn2C1)c1ccccc1 ZINC000075603432 349040865 /nfs/dbraw/zinc/04/08/65/349040865.db2.gz SOEVOJQRAVUPHT-WCQYABFASA-N 1 0 271.324 0.409 50 0 CCAARO Cc1noc(COCC(=O)N2C[C@H]([NH+](C)C)[C@@H](C)C2)n1 ZINC000076050882 349066338 /nfs/dbraw/zinc/06/63/38/349066338.db2.gz ZNOMNZBGXDXLPY-ONGXEEELSA-N 1 0 282.344 0.303 50 0 CCAARO CC[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)N2CCCC2)C1 ZINC000076058422 349066680 /nfs/dbraw/zinc/06/66/80/349066680.db2.gz KOTXHQUPBUQKAQ-GHMZBOCLSA-N 1 0 261.391 0.257 50 0 CCAARO CC[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)Cc2ccon2)C1 ZINC000076058397 349066740 /nfs/dbraw/zinc/06/67/40/349066740.db2.gz RHZCUVRRSMBDSU-MWLCHTKSSA-N 1 0 273.358 0.434 50 0 CCAARO CN1C[C@@H]([NH2+][C@H]2CCN(CC(F)(F)F)C2)CCC1=O ZINC000089374917 179774460 /nfs/dbraw/zinc/77/44/60/179774460.db2.gz ORARMQQAROKXDE-UWVGGRQHSA-N 1 0 279.306 0.833 50 0 CCAARO Cn1ccnc1[C@H]1CCC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000082091849 349290883 /nfs/dbraw/zinc/29/08/83/349290883.db2.gz IIHJKTYHTHMVJN-ZDUSSCGKSA-N 1 0 292.383 0.458 50 0 CCAARO CC(C)Cc1cc(C(=O)N2CC[NH2+]CC2)n(C)n1 ZINC000082098981 349291214 /nfs/dbraw/zinc/29/12/14/349291214.db2.gz GGSJIMQYUPPBAA-UHFFFAOYSA-N 1 0 250.346 0.664 50 0 CCAARO O=C(Cc1ccncc1)NCc1cc2n(n1)CCC[NH2+]C2 ZINC000082108762 349291434 /nfs/dbraw/zinc/29/14/34/349291434.db2.gz NXFTYGBIXVSGNF-UHFFFAOYSA-N 1 0 285.351 0.630 50 0 CCAARO Cc1nc2ccccc2nc1CN1CC[C@@H]([NH3+])[C@H](O)C1 ZINC000082167340 349291767 /nfs/dbraw/zinc/29/17/67/349291767.db2.gz ILOXEGSJORPQFZ-IAQYHMDHSA-N 1 0 272.352 0.832 50 0 CCAARO CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC2(CC1)OCCO2 ZINC000085273785 349331457 /nfs/dbraw/zinc/33/14/57/349331457.db2.gz ZNMFUXBWIXLHPY-SNVBAGLBSA-N 1 0 285.344 0.060 50 0 CCAARO COC(=O)CCCNC(=O)[C@H]1CCC[N@@H+]1C1CCOCC1 ZINC000083884743 349312562 /nfs/dbraw/zinc/31/25/62/349312562.db2.gz CQNNIBUIANNFDD-CYBMUJFWSA-N 1 0 298.383 0.699 50 0 CCAARO CC1CCN(C(=O)C[N@@H+]2CC[C@H](N3CCOCC3)C2)CC1 ZINC000089929940 349413208 /nfs/dbraw/zinc/41/32/08/349413208.db2.gz JMEOVXKVXGOGHK-HNNXBMFYSA-N 1 0 295.427 0.651 50 0 CCAARO CC[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@H]1[NH+](C)C ZINC000089948427 349415869 /nfs/dbraw/zinc/41/58/69/349415869.db2.gz RYWKUONYHYWLNA-HZSPNIEDSA-N 1 0 284.400 0.981 50 0 CCAARO O=C(N[C@H]1CC[NH2+]C1)c1cc(-c2ccncc2)on1 ZINC000127776898 350177770 /nfs/dbraw/zinc/17/77/70/350177770.db2.gz MIASKYYUJOUEIG-JTQLQIEISA-N 1 0 258.281 0.828 50 0 CCAARO Nc1cc[nH+]cc1C(=O)N1CCN2CCCC[C@@H]2C1 ZINC000128137709 350186736 /nfs/dbraw/zinc/18/67/36/350186736.db2.gz OBYXXSMEGCOIMM-LLVKDONJSA-N 1 0 260.341 0.974 50 0 CCAARO CCCc1cc(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)[nH]n1 ZINC000091725037 180242239 /nfs/dbraw/zinc/24/22/39/180242239.db2.gz ULCDEABNDLWZPW-KBPBESRZSA-N 1 0 292.383 0.955 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)CCCc2ccc3[nH]c(=O)[nH]c3c2)C1 ZINC000132557274 350310879 /nfs/dbraw/zinc/31/08/79/350310879.db2.gz PJPGABDAXKTYRM-NSHDSACASA-N 1 0 288.351 0.739 50 0 CCAARO CC(C)OCCS(=O)(=O)N1CC[C@H]([NH3+])C[C@H]1C ZINC000131801078 350287747 /nfs/dbraw/zinc/28/77/47/350287747.db2.gz JFPOFGLNTMLYEN-MNOVXSKESA-N 1 0 264.391 0.553 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CN(c2cc(C)ncn2)C[C@@H]1CO ZINC000092037846 180310456 /nfs/dbraw/zinc/31/04/56/180310456.db2.gz QWXIIOKPXIABDU-ZIAGYGMSSA-N 1 0 294.399 0.408 50 0 CCAARO NC(=[NH2+])N1CCN(C(=O)OCc2ccccc2)CC1 ZINC000144079924 350461163 /nfs/dbraw/zinc/46/11/63/350461163.db2.gz YZQVHXJHBNPJED-UHFFFAOYSA-N 1 0 262.313 0.834 50 0 CCAARO C[C@H](CN1CC[NH+](C)CC1)NC(=O)N[C@@H]1C[C@@H]1C ZINC000106910078 186149650 /nfs/dbraw/zinc/14/96/50/186149650.db2.gz DDGLGMDQIUESDS-QJPTWQEYSA-N 1 0 254.378 0.330 50 0 CCAARO CCn1cc(CN2CC[C@H](CO)[C@H]([NH+](C)C)C2)c(C)n1 ZINC000169791857 350840619 /nfs/dbraw/zinc/84/06/19/350840619.db2.gz XYCSVCDDJLIQGD-UKRRQHHQSA-N 1 0 280.416 0.956 50 0 CCAARO COCC(=O)N1CCC([N@H+](C)C2CCOCC2)CC1 ZINC000169792687 350840633 /nfs/dbraw/zinc/84/06/33/350840633.db2.gz IYJOKOLTUNKXOC-UHFFFAOYSA-N 1 0 270.373 0.735 50 0 CCAARO CC(C)c1nc(N[C@H](C)c2nc(=O)[nH][nH]2)nc(N(C)C)n1 ZINC000170087317 350841833 /nfs/dbraw/zinc/84/18/33/350841833.db2.gz UPQUHZSHNZBJHG-SSDOTTSWSA-N 1 0 292.347 0.646 50 0 CCAARO C[C@H]1CN(S(=O)(=O)CC[NH+]2CCCC2)C(C)(C)CO1 ZINC000192823388 351799975 /nfs/dbraw/zinc/79/99/75/351799975.db2.gz XEURQPVLVAKJRW-LBPRGKRZSA-N 1 0 290.429 0.911 50 0 CCAARO CC[NH+]1CCN(CCNS(=O)(=O)c2ccco2)CC1 ZINC000193991034 351851364 /nfs/dbraw/zinc/85/13/64/351851364.db2.gz YKKUJADNLLZDTH-UHFFFAOYSA-N 1 0 287.385 0.195 50 0 CCAARO O=C(Cc1cccnc1)N[C@@H]1COC2(C1)CC[NH2+]CC2 ZINC000215551595 351937000 /nfs/dbraw/zinc/93/70/00/351937000.db2.gz RRKARIRZRYUZAJ-ZDUSSCGKSA-N 1 0 275.352 0.651 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N(C)CC(C)(C)S(C)(=O)=O ZINC000225562662 352009376 /nfs/dbraw/zinc/00/93/76/352009376.db2.gz FCHFKDXLGAMCAD-VIFPVBQESA-N 1 0 264.391 0.251 50 0 CCAARO CCn1cnnc1[C@@H](C)NC(=O)CC[NH+]1CCCC1 ZINC000220148552 351971473 /nfs/dbraw/zinc/97/14/73/351971473.db2.gz BDJCSRYMGVYUEE-LLVKDONJSA-N 1 0 265.361 0.961 50 0 CCAARO CO[C@H]1CCN(Cc2noc(C3CC3)n2)[C@@H](C[NH3+])C1 ZINC000226421865 352026964 /nfs/dbraw/zinc/02/69/64/352026964.db2.gz TVKABZAKVIYDOH-MNOVXSKESA-N 1 0 266.345 0.885 50 0 CCAARO CC[N@H+]1C[C@H](NS(=O)(=O)[C@@H]2CCOC2)[C@@H](C)C1 ZINC000229829874 352097001 /nfs/dbraw/zinc/09/70/01/352097001.db2.gz ODHCNDBTWPSSQX-AXFHLTTASA-N 1 0 262.375 0.035 50 0 CCAARO O=C1CCCN1C[C@H](O)C[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000229899147 352097773 /nfs/dbraw/zinc/09/77/73/352097773.db2.gz UNIJUVZWDRBBKV-CHWSQXEVSA-N 1 0 292.383 0.572 50 0 CCAARO CN(C(=O)CCC[NH3+])[C@@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000237262404 352256770 /nfs/dbraw/zinc/25/67/70/352256770.db2.gz VQWWOPWSWAIGTQ-MNOVXSKESA-N 1 0 276.402 0.540 50 0 CCAARO COc1ccccc1CCN(C)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000237150658 352247676 /nfs/dbraw/zinc/24/76/76/352247676.db2.gz ANHPHAYRNPSJMA-AWEZNQCLSA-N 1 0 278.352 0.685 50 0 CCAARO C[NH2+]CC(=O)N1CCN(Cc2nc(C)c(C)o2)CC1 ZINC000237202720 352252644 /nfs/dbraw/zinc/25/26/44/352252644.db2.gz ZENMENMXDPADHL-UHFFFAOYSA-N 1 0 266.345 0.155 50 0 CCAARO C[C@@]([NH3+])(C(=O)N1CCC[C@@H](Cn2cncn2)C1)C1CC1 ZINC000237666203 352278144 /nfs/dbraw/zinc/27/81/44/352278144.db2.gz YGQJRGWGHLNNIK-RISCZKNCSA-N 1 0 277.372 0.644 50 0 CCAARO Cn1nccc1C1CCN(C(=O)[C@@H]2C[NH2+]CCO2)CC1 ZINC000237677660 352279123 /nfs/dbraw/zinc/27/91/23/352279123.db2.gz GMFNSLIVRNBJER-ZDUSSCGKSA-N 1 0 278.356 0.115 50 0 CCAARO Cn1cc([C@@H]2CN(C(=O)[C@H]3CCC[C@@H]3[NH3+])CCO2)cn1 ZINC000237708541 352279839 /nfs/dbraw/zinc/27/98/39/352279839.db2.gz CGJGMTLYQSODKN-AVGNSLFASA-N 1 0 278.356 0.447 50 0 CCAARO CN(C)CC1([NH2+]C[C@@H](O)Cn2cccn2)CCC1 ZINC000242178771 352305731 /nfs/dbraw/zinc/30/57/31/352305731.db2.gz XASQJLAYWIOBMM-GFCCVEGCSA-N 1 0 252.362 0.318 50 0 CCAARO CCn1c(CN2CCC(O)CC2)nnc1[C@H]1C[C@H]([NH3+])C1 ZINC000244673921 352310681 /nfs/dbraw/zinc/31/06/81/352310681.db2.gz HYDMYFIDIZHYKS-XYPYZODXSA-N 1 0 279.388 0.459 50 0 CCAARO O=C(N[C@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1)C1(CO)CC1 ZINC000244734674 352311435 /nfs/dbraw/zinc/31/14/35/352311435.db2.gz NJRFPKKWBSVIKO-AVGNSLFASA-N 1 0 282.384 0.014 50 0 CCAARO Cc1ncn(CCNC(=O)[C@@H]([NH3+])C(C)(C)C)c1C ZINC000244718681 352311625 /nfs/dbraw/zinc/31/16/25/352311625.db2.gz LOWSVMPOAZHHRL-LLVKDONJSA-N 1 0 252.362 0.990 50 0 CCAARO COCc1nc([C@H]2C[C@H]([NH3+])C2)cc(N(C)CCO)n1 ZINC000244748500 352311883 /nfs/dbraw/zinc/31/18/83/352311883.db2.gz OIUNBPWZANLKBK-MGCOHNPYSA-N 1 0 266.345 0.256 50 0 CCAARO OC[C@]1(O)CC[N@H+](Cc2cc(-c3ccncc3)no2)C1 ZINC000244874795 352314411 /nfs/dbraw/zinc/31/44/11/352314411.db2.gz XHLMYXSFNSEYQZ-AWEZNQCLSA-N 1 0 275.308 0.666 50 0 CCAARO C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@H]1CCC[C@H]([NH3+])C1 ZINC000251568022 352510921 /nfs/dbraw/zinc/51/09/21/352510921.db2.gz BOPFGNTUINZERI-RHYQMDGZSA-N 1 0 267.373 0.616 50 0 CCAARO COC(=O)N1CCC[C@H]([NH2+][C@H]2C[C@H](C)N(C)C2)C1 ZINC000252487279 352516829 /nfs/dbraw/zinc/51/68/29/352516829.db2.gz VFHVTTPVQKWQLX-SRVKXCTJSA-N 1 0 255.362 0.899 50 0 CCAARO Cn1cccc1C(=O)N1C[C@@H](CO)[C@H]([NH+](C)C)C1 ZINC000257196821 352552190 /nfs/dbraw/zinc/55/21/90/352552190.db2.gz YYCQCIBVWQOMTL-CMPLNLGQSA-N 1 0 251.330 0.020 50 0 CCAARO O=C(Cc1ccc(F)cc1F)N1CCO[C@H]2C[NH2+]C[C@H]21 ZINC000299744055 354043405 /nfs/dbraw/zinc/04/34/05/354043405.db2.gz QNUSNWBEZXKCNZ-OLZOCXBDSA-N 1 0 282.290 0.707 50 0 CCAARO O[C@H]1CCCOC12CC[NH+](CCn1cccn1)CC2 ZINC000299762304 354048754 /nfs/dbraw/zinc/04/87/54/354048754.db2.gz UEYTVKPINYPSNG-ZDUSSCGKSA-N 1 0 265.357 0.889 50 0 CCAARO O=C(CCn1cccc1)NCC[N@H+]1CCC[C@@H](CO)C1 ZINC000299762170 354048991 /nfs/dbraw/zinc/04/89/91/354048991.db2.gz LNLOBJYJANLKJT-CQSZACIVSA-N 1 0 279.384 0.699 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)c1cc(CO)ccn1 ZINC000299793946 354053195 /nfs/dbraw/zinc/05/31/95/354053195.db2.gz JAEZOIXCLWNDLR-KBPBESRZSA-N 1 0 293.367 0.411 50 0 CCAARO C[NH+](C)CCN1CCC(NC(=O)c2csc(N)n2)CC1 ZINC000299799755 354054764 /nfs/dbraw/zinc/05/47/64/354054764.db2.gz RTFVTGGELBRPKM-UHFFFAOYSA-N 1 0 297.428 0.481 50 0 CCAARO CS[C@H]1CC[N@H+](CCC(=O)N2CCN(C)CC2)C1 ZINC000328597862 354233280 /nfs/dbraw/zinc/23/32/80/354233280.db2.gz JDEMOIHYFVNCNC-LBPRGKRZSA-N 1 0 271.430 0.588 50 0 CCAARO CC(C)C[N@@H+]1CCCN(C(=O)CCn2cncn2)CC1 ZINC000363035370 138084436 /nfs/dbraw/zinc/08/44/36/138084436.db2.gz LFVPZJPVAJHOBQ-UHFFFAOYSA-N 1 0 279.388 0.859 50 0 CCAARO C/C=C/CC(=O)N1CCC(=O)N(CC[NH+](C)C)CC1 ZINC000584886655 359226983 /nfs/dbraw/zinc/22/69/83/359226983.db2.gz WFLQDBNIPFWFDU-SNAWJCMRSA-N 1 0 267.373 0.575 50 0 CCAARO Cc1n[nH]nc1C(=O)N1C[C@H]2CCC[C@@H](C1)[N@H+](C)C2 ZINC000584889301 359229292 /nfs/dbraw/zinc/22/92/92/359229292.db2.gz HHFUGBIMLVGJBN-QWRGUYRKSA-N 1 0 263.345 0.669 50 0 CCAARO CC(C)OC(=O)N1CCC([NH2+][C@@H]2CCN(C)C2=O)CC1 ZINC000584890764 359230789 /nfs/dbraw/zinc/23/07/89/359230789.db2.gz NJJWBNYJTFUECO-GFCCVEGCSA-N 1 0 283.372 0.816 50 0 CCAARO C[NH+](C)CC1(O)CCN(C(=O)[C@]2(C)CCCCO2)CC1 ZINC000584891350 359231880 /nfs/dbraw/zinc/23/18/80/359231880.db2.gz MZPXXOKYMRRMFD-AWEZNQCLSA-N 1 0 284.400 0.861 50 0 CCAARO Cc1n[nH]nc1C(=O)N(C)C[C@@H]1CCCC[N@@H+]1C ZINC000584892741 359233029 /nfs/dbraw/zinc/23/30/29/359233029.db2.gz FNEIRAZPBKDZRF-JTQLQIEISA-N 1 0 251.334 0.669 50 0 CCAARO COCC[N@@H+]1CC[C@@H](C(=O)NCCN2CCCCC2=O)C1 ZINC000584893429 359233758 /nfs/dbraw/zinc/23/37/58/359233758.db2.gz XRBYCZAUCIPREJ-CYBMUJFWSA-N 1 0 297.399 0.083 50 0 CCAARO Cc1ocnc1C(=O)NCCC[N@@H+]1CCCC[C@H]1CO ZINC000584893618 359234391 /nfs/dbraw/zinc/23/43/91/359234391.db2.gz UIEACOJSYSVIMV-LBPRGKRZSA-N 1 0 281.356 0.950 50 0 CCAARO CN(C)C(=O)NCC(=O)N[C@H](C[NH+]1CCCC1)C(C)(C)C ZINC000584894375 359234589 /nfs/dbraw/zinc/23/45/89/359234589.db2.gz XYPDNVSTHUWSKK-GFCCVEGCSA-N 1 0 298.431 0.884 50 0 CCAARO CCc1noc(CC[NH2+][C@@H](C)CS(C)(=O)=O)n1 ZINC000584897742 359237670 /nfs/dbraw/zinc/23/76/70/359237670.db2.gz TVCSSYINVBLUNL-QMMMGPOBSA-N 1 0 261.347 0.197 50 0 CCAARO CC[N@@H+]1CCCN(C(=O)[C@H]2CSC(C)(C)C(=O)N2)CC1 ZINC000584897665 359237708 /nfs/dbraw/zinc/23/77/08/359237708.db2.gz FTTZPRHSHBJUFH-LLVKDONJSA-N 1 0 299.440 0.551 50 0 CCAARO OCCCCC[NH+]1CCN(Cc2csnn2)CC1 ZINC000585136386 359251209 /nfs/dbraw/zinc/25/12/09/359251209.db2.gz DGJNETRZKOSTML-UHFFFAOYSA-N 1 0 270.402 0.818 50 0 CCAARO COC(=O)c1cc(N2CC[NH+](C(C)C)CC2)ncn1 ZINC000585140677 359252689 /nfs/dbraw/zinc/25/26/89/359252689.db2.gz IIGMBRRBXAUALL-UHFFFAOYSA-N 1 0 264.329 0.794 50 0 CCAARO [NH3+]C[C@H]1CCCN1C(=O)c1ccc(-n2cnnc2)cc1 ZINC000238051979 283509258 /nfs/dbraw/zinc/50/92/58/283509258.db2.gz ANWZPOBVNGPXSR-CYBMUJFWSA-N 1 0 271.324 0.831 50 0 CCAARO COC[C@H]1CN(C(=O)[C@H]([NH3+])Cc2ccccc2)CCO1 ZINC000178143795 189093304 /nfs/dbraw/zinc/09/33/04/189093304.db2.gz IQDYZJGROKIGRP-ZIAGYGMSSA-N 1 0 278.352 0.430 50 0 CCAARO Cc1oc(-c2cnn(C)c2)nc1C(=O)N1CC[NH2+]C[C@@H]1C ZINC000178495274 189120953 /nfs/dbraw/zinc/12/09/53/189120953.db2.gz BXPYGDYVZCVJOW-VIFPVBQESA-N 1 0 289.339 0.817 50 0 CCAARO COc1ccc(Cl)cc1CNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299751093 200858851 /nfs/dbraw/zinc/85/88/51/200858851.db2.gz PLLGPBDEPNIAKL-QWRGUYRKSA-N 1 0 284.743 0.688 50 0 CCAARO C[NH2+][C@H]1CCCN(S(=O)(=O)[C@@H](C)CCOC)C1 ZINC000225427398 189750849 /nfs/dbraw/zinc/75/08/49/189750849.db2.gz BXAGTIKAQLZNEZ-QWRGUYRKSA-N 1 0 264.391 0.425 50 0 CCAARO C[C@H](OCCCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1)c1ccccc1 ZINC000276586636 193391571 /nfs/dbraw/zinc/39/15/71/193391571.db2.gz DDXOPMJUZDQRIW-NWANDNLSSA-N 1 0 292.379 0.993 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)c2cccnc2)[C@H]1C[NH3+] ZINC000252136669 296399359 /nfs/dbraw/zinc/39/93/59/296399359.db2.gz LOQVXMYLCLHXAP-PWSUYJOCSA-N 1 0 269.370 0.830 50 0 CCAARO CC(C)[NH+]1CCC(NC(=O)CN2CCCC2=O)CC1 ZINC000171163604 335057535 /nfs/dbraw/zinc/05/75/35/335057535.db2.gz UPXLXTDMOLJHIF-UHFFFAOYSA-N 1 0 267.373 0.598 50 0 CCAARO O=C(c1cccnn1)N1CCC[C@](O)(C[NH+]2CCCC2)C1 ZINC000077437631 256880000 /nfs/dbraw/zinc/88/00/00/256880000.db2.gz VZUCUOZREFSAAB-HNNXBMFYSA-N 1 0 290.367 0.540 50 0 CCAARO CC(C)NC(=O)C(=O)NC1CC(C)(C)[NH2+]C(C)(C)C1 ZINC000003616442 388757968 /nfs/dbraw/zinc/75/79/68/388757968.db2.gz FQOKWDSNXXXCER-UHFFFAOYSA-N 1 0 269.389 0.936 50 0 CCAARO CCOC(=O)C1=C(O)NC(N2CCOCC2)=[NH+][C@H]1C(C)C ZINC000002223765 388756701 /nfs/dbraw/zinc/75/67/01/388756701.db2.gz IRACCIZVXUKPDN-MNOVXSKESA-N 1 0 297.355 0.008 50 0 CCAARO COCCN1CCC[C@](O)(C[N@H+](C)C(C)C)C1=O ZINC000011817238 388774797 /nfs/dbraw/zinc/77/47/97/388774797.db2.gz ZHZWXYJHJKVHHS-ZDUSSCGKSA-N 1 0 258.362 0.327 50 0 CCAARO COc1ccc(CN2C[C@@H](C[NH3+])OCC2=O)cc1 ZINC000011884451 388775194 /nfs/dbraw/zinc/77/51/94/388775194.db2.gz TWFMJAGCCNVNMA-GFCCVEGCSA-N 1 0 250.298 0.381 50 0 CCAARO [NH3+]Cc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1 ZINC000011849257 388775460 /nfs/dbraw/zinc/77/54/60/388775460.db2.gz KFBZZAKDVPFCIN-NSHDSACASA-N 1 0 270.354 0.603 50 0 CCAARO COc1ccc(CC(=O)N2CCO[C@@H](C[NH3+])C2)cc1 ZINC000011887312 388776009 /nfs/dbraw/zinc/77/60/09/388776009.db2.gz SKMVGKAKJIAFEW-ZDUSSCGKSA-N 1 0 264.325 0.424 50 0 CCAARO CCCNC(=O)C(=O)NCC1CC[NH+](C(C)C)CC1 ZINC000012441360 388784439 /nfs/dbraw/zinc/78/44/39/388784439.db2.gz WMIGBNZRMVOEKW-UHFFFAOYSA-N 1 0 269.389 0.749 50 0 CCAARO O=C(NCCc1ccc(Cl)cc1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040853470 388857309 /nfs/dbraw/zinc/85/73/09/388857309.db2.gz RDCAANLRCLXKSN-NWDGAFQWSA-N 1 0 268.744 0.722 50 0 CCAARO O=c1cc(C[N@@H+](CCO)C2CC2)nc2ccccn12 ZINC000048347555 388890182 /nfs/dbraw/zinc/89/01/82/388890182.db2.gz NVPLEQDFZQUZHP-UHFFFAOYSA-N 1 0 259.309 0.651 50 0 CCAARO C[C@H](C(=O)NCC[N@@H+]1CCC[C@H](C)C1)n1cncn1 ZINC000046880524 388878144 /nfs/dbraw/zinc/87/81/44/388878144.db2.gz XPHIHSRGOBNVIZ-NWDGAFQWSA-N 1 0 265.361 0.687 50 0 CCAARO C[C@H](C1CC1)N(C)S(=O)(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000072277724 388960559 /nfs/dbraw/zinc/96/05/59/388960559.db2.gz KHNVWIXDRZWXDQ-DGCLKSJQSA-N 1 0 287.429 0.742 50 0 CCAARO COCCNc1nc2c(c(NCCOC)n1)CC[NH2+]CC2 ZINC000072418828 388962544 /nfs/dbraw/zinc/96/25/44/388962544.db2.gz UJALBPLILCFEQK-UHFFFAOYSA-N 1 0 295.387 0.281 50 0 CCAARO Cc1cc(C(=O)NCc2c(C)ncc3c2CC[NH2+]C3)[nH]n1 ZINC000072433506 388963585 /nfs/dbraw/zinc/96/35/85/388963585.db2.gz RJHLXNUEAIXCBL-UHFFFAOYSA-N 1 0 285.351 0.997 50 0 CCAARO CC(C)Nc1ccnc(N2CC[N@H+](C)[C@H](CCO)C2)n1 ZINC000072463575 388964927 /nfs/dbraw/zinc/96/49/27/388964927.db2.gz GCHRAAMIHLMJSS-GFCCVEGCSA-N 1 0 279.388 0.800 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)[C@]2(C)CCC[NH2+]C2)C1 ZINC000062857252 388940637 /nfs/dbraw/zinc/94/06/37/388940637.db2.gz DICUQULOLIEPIA-TZMCWYRMSA-N 1 0 267.373 0.503 50 0 CCAARO CCOC[C@H](O)C[N@@H+]1CCC[C@H](C(=O)N2CCCC2)C1 ZINC000079099947 388993534 /nfs/dbraw/zinc/99/35/34/388993534.db2.gz WGCZQURPWKONMU-UONOGXRCSA-N 1 0 284.400 0.718 50 0 CCAARO O=C(CN1C[C@@H]2CC[NH2+][C@@H]2C1)NCc1ccccc1 ZINC000085403015 389007040 /nfs/dbraw/zinc/00/70/40/389007040.db2.gz RJCIISMRZDUGDF-UONOGXRCSA-N 1 0 259.353 0.597 50 0 CCAARO CN(C)C(=O)CN1CCC[N@@H+]([C@@H]2CCCC[C@@H]2O)CC1 ZINC000089885609 389018675 /nfs/dbraw/zinc/01/86/75/389018675.db2.gz YLPBSVYDGHYPQG-KGLIPLIRSA-N 1 0 283.416 0.386 50 0 CCAARO O=C([C@H]1COCCO1)N1CCC([NH2+]C2CCCC2)CC1 ZINC000096413352 389060255 /nfs/dbraw/zinc/06/02/55/389060255.db2.gz NVJGOAQWGUNCIE-CQSZACIVSA-N 1 0 282.384 0.925 50 0 CCAARO C[C@](CO)([NH2+]CCS(C)(=O)=O)C1CCCCC1 ZINC000096420052 389060569 /nfs/dbraw/zinc/06/05/69/389060569.db2.gz IKTZZVCYLGVNKI-GFCCVEGCSA-N 1 0 263.403 0.952 50 0 CCAARO [NH3+]C1(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)Cc2ccccc2C1 ZINC000097019833 389066257 /nfs/dbraw/zinc/06/62/57/389066257.db2.gz RGOONYKIDGPMBD-CYBMUJFWSA-N 1 0 299.374 0.362 50 0 CCAARO O=C(C[N@@H+]1CCOCC2(CCOCC2)C1)NC1CC1 ZINC000097372255 389066852 /nfs/dbraw/zinc/06/68/52/389066852.db2.gz AYRSBSPFOIDMAG-UHFFFAOYSA-N 1 0 268.357 0.394 50 0 CCAARO Cc1ccccc1N1CCC[N@H+](C[C@@H](O)CO)CC1 ZINC000106253441 389090822 /nfs/dbraw/zinc/09/08/22/389090822.db2.gz FHOLTLKWIPYBKB-CQSZACIVSA-N 1 0 264.369 0.860 50 0 CCAARO Cc1nc(N(C)C)nc(N2CC[N@@H+](C[C@@H](C)O)C[C@H]2C)n1 ZINC000225336138 389145178 /nfs/dbraw/zinc/14/51/78/389145178.db2.gz DEFBRTVCTYBULE-GHMZBOCLSA-N 1 0 294.403 0.137 50 0 CCAARO Cc1ccc(C(=O)NCC[N@@H+]2CCC[C@H](CO)C2)n1C ZINC000215167503 389132615 /nfs/dbraw/zinc/13/26/15/389132615.db2.gz ZJIBQDLDDOMKBE-ZDUSSCGKSA-N 1 0 279.384 0.768 50 0 CCAARO CN(C(=O)C1([NH3+])CC1)[C@@H]1CCN(c2ccccc2F)C1=O ZINC000237280167 389186030 /nfs/dbraw/zinc/18/60/30/389186030.db2.gz NXEGAIKZHKLTBE-GFCCVEGCSA-N 1 0 291.326 0.881 50 0 CCAARO C[N@H+](CCN1CCOCC1)[C@@H]1Cc2ccccc2[C@H]1O ZINC000252511639 389264722 /nfs/dbraw/zinc/26/47/22/389264722.db2.gz IZLMUVQGPNKVDN-HZPDHXFCSA-N 1 0 276.380 0.909 50 0 CCAARO CC(C)[N@H+](CCN1C[C@@H](C)O[C@H](C)C1)CC(N)=O ZINC000408523419 389373616 /nfs/dbraw/zinc/37/36/16/389373616.db2.gz JWONJEBHGZWZEE-VXGBXAGGSA-N 1 0 257.378 0.291 50 0 CCAARO [NH3+]CCCOc1cc(Cl)ccc1C(=O)N1CC(O)C1 ZINC000426441685 389667614 /nfs/dbraw/zinc/66/76/14/389667614.db2.gz BXIFJUDPTNLHQH-UHFFFAOYSA-N 1 0 284.743 0.884 50 0 CCAARO O=C(C[N@H+]1CCC[C@@H](O)C1)N1CCC(c2ncon2)CC1 ZINC000426434184 389667620 /nfs/dbraw/zinc/66/76/20/389667620.db2.gz ZKQGGSCBVAFVQK-GFCCVEGCSA-N 1 0 294.355 0.232 50 0 CCAARO CC[N@@H+]1CCC[C@@H](C(=O)NCCc2cc[nH]n2)C1 ZINC000426548897 389672396 /nfs/dbraw/zinc/67/23/96/389672396.db2.gz WLTNGUTYMSFFIC-LLVKDONJSA-N 1 0 250.346 0.800 50 0 CCAARO CCn1nc(C)cc1S(=O)(=O)NC[C@@H]1CCC[NH2+]1 ZINC000426700069 389676664 /nfs/dbraw/zinc/67/66/64/389676664.db2.gz PUNWVNURZJRCTR-JTQLQIEISA-N 1 0 272.374 0.242 50 0 CCAARO C[NH+](C)CCn1nnnc1S[C@H]1CCCC[C@H]1O ZINC000093903851 184741311 /nfs/dbraw/zinc/74/13/11/184741311.db2.gz NBSULBCVOPYHAA-ZJUUUORDSA-N 1 0 271.390 0.630 50 0 CCAARO Cc1cnn(C)c1S(=O)(=O)N[C@@H]1CCC[NH2+][C@@H]1C ZINC000420427394 390001531 /nfs/dbraw/zinc/00/15/31/390001531.db2.gz KKUAKGYZYVWPMT-NXEZZACHSA-N 1 0 272.374 0.147 50 0 CCAARO COC(=O)CCN1CC[C@@H](N(C)CC[NH+]2CCCC2)C1=O ZINC000585094252 390356754 /nfs/dbraw/zinc/35/67/54/390356754.db2.gz XANZTHGNUSOQKY-CYBMUJFWSA-N 1 0 297.399 0.178 50 0 CCAARO CCOC[C@H]1CN(C(=O)NCC[C@@H]2CCC[NH2+]C2)CCO1 ZINC000529331184 285449632 /nfs/dbraw/zinc/44/96/32/285449632.db2.gz JDEKCCQVCVYLIA-UONOGXRCSA-N 1 0 299.415 0.823 50 0 CCAARO CO[C@H](CNC(=O)[C@H]1C[C@@H](O)C[NH2+]1)c1ccccc1 ZINC000269211327 132132445 /nfs/dbraw/zinc/13/24/45/132132445.db2.gz QCJDNRDITOULMI-JHJVBQTASA-N 1 0 264.325 0.213 50 0 CCAARO Nc1cc[nH+]cc1C(=O)N1CCN(c2ncccn2)CC1 ZINC000082316255 135006731 /nfs/dbraw/zinc/00/67/31/135006731.db2.gz YQRLERAZZBXSCK-UHFFFAOYSA-N 1 0 284.323 0.416 50 0 CCAARO C[C@]1(O)N(N)C(=O)OC12CC(C)(C)[NH2+]C(C)(C)C2 ZINC000006668640 397371941 /nfs/dbraw/zinc/37/19/41/397371941.db2.gz BSCUJYQWPVGVOF-LLVKDONJSA-N 1 0 257.334 0.700 50 0 CCAARO Cc1ccc(C)c(S(=O)(=O)N2CCN(C(N)=[NH2+])CC2)c1 ZINC000100770011 397402171 /nfs/dbraw/zinc/40/21/71/397402171.db2.gz PBODYHRFSFGFOD-UHFFFAOYSA-N 1 0 296.396 0.503 50 0 CCAARO C[C@@]1(CN2CCN(c3cccnn3)CC2)CC[NH2+]C1 ZINC000262084106 289164717 /nfs/dbraw/zinc/16/47/17/289164717.db2.gz UDRXYXJWHAZTQC-CQSZACIVSA-N 1 0 261.373 0.598 50 0 CCAARO C[C@@H](C(=O)NCC[NH+]1CCC(C)CC1)n1cncn1 ZINC000040534681 286774884 /nfs/dbraw/zinc/77/48/84/286774884.db2.gz HKNHOZQFKPHYSU-LBPRGKRZSA-N 1 0 265.361 0.687 50 0 CCAARO COc1cccc(C(=O)NCC[NH+](C)C)c1OC ZINC000005013899 170055885 /nfs/dbraw/zinc/05/58/85/170055885.db2.gz IJEQYBHFJROAAJ-UHFFFAOYSA-N 1 0 252.314 0.995 50 0 CCAARO Cc1cc(C)n2nc(C(=O)NCC[NH+](C)C)nc2n1 ZINC000005450902 170100067 /nfs/dbraw/zinc/10/00/67/170100067.db2.gz SDUSEMPASCPGNA-UHFFFAOYSA-N 1 0 262.317 0.033 50 0 CCAARO CCCn1nc(C(=O)N2CC[NH+](CCC)CC2)ccc1=O ZINC000044867696 411631815 /nfs/dbraw/zinc/63/18/15/411631815.db2.gz OYBRYUVEFKKHQP-UHFFFAOYSA-N 1 0 292.383 0.821 50 0 CCAARO CC(C)[C@H](CNC(=O)c1ccc(=O)[nH]n1)[NH+](C)C ZINC000048355695 411658882 /nfs/dbraw/zinc/65/88/82/411658882.db2.gz YJQQMAMBGRMEAW-JTQLQIEISA-N 1 0 252.318 0.498 50 0 CCAARO CCN(CC[NH+](CC)CC)C(=O)NCc1nc(N)n[nH]1 ZINC000534660154 411828893 /nfs/dbraw/zinc/82/88/93/411828893.db2.gz BXUKOHUAJJHBKY-UHFFFAOYSA-N 1 0 283.380 0.260 50 0 CCAARO Nc1nc(C(=O)NCCC[N@@H+]2CCC[C@H](O)C2)cs1 ZINC000584893250 411834842 /nfs/dbraw/zinc/83/48/42/411834842.db2.gz HOTMYDBOOOHPPR-VIFPVBQESA-N 1 0 284.385 0.302 50 0 CCAARO CC[NH+](CC)CCNC(=O)c1cnc(N(C)C)nc1C ZINC000021637573 171317802 /nfs/dbraw/zinc/31/78/02/171317802.db2.gz PEKYIZOKCAZFOQ-UHFFFAOYSA-N 1 0 279.388 0.923 50 0 CCAARO COc1cc(CN2CC[NH+](CCO)CC2)cc2c1OCO2 ZINC000022585290 171392384 /nfs/dbraw/zinc/39/23/84/171392384.db2.gz MGOVUMQFLPNYFD-UHFFFAOYSA-N 1 0 294.351 0.534 50 0 CCAARO CCC[N@@H+]1CC[C@@H](NS(=O)(=O)c2cccnc2)C1 ZINC000660029262 414070200 /nfs/dbraw/zinc/07/02/00/414070200.db2.gz YGZJKQHYIJTDHX-LLVKDONJSA-N 1 0 269.370 0.844 50 0 CCAARO COc1ccc(CC[NH2+]CCS(C)(=O)=O)cc1OC ZINC000037491292 173232485 /nfs/dbraw/zinc/23/24/85/173232485.db2.gz ULCMUTFTGRSDPL-UHFFFAOYSA-N 1 0 287.381 0.881 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N(C)[C@@H]1CC[NH2+]C1 ZINC000037539405 173260438 /nfs/dbraw/zinc/26/04/38/173260438.db2.gz POKIVRFYPZYNCJ-SECBINFHSA-N 1 0 258.347 0.009 50 0 CCAARO COc1ccccc1COC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000040459149 174268838 /nfs/dbraw/zinc/26/88/38/174268838.db2.gz KBDVDNDOEOVTAH-OAHLLOKOSA-N 1 0 294.395 0.820 50 0 CCAARO Cc1noc(C)c1CN(C)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000043798967 175106151 /nfs/dbraw/zinc/10/61/51/175106151.db2.gz WKGCRTWVFVOOIV-NSHDSACASA-N 1 0 253.302 0.238 50 0 CCAARO C[C@H](CNC(=O)c1ccccc1SCC(N)=O)[NH+](C)C ZINC000046272825 175395034 /nfs/dbraw/zinc/39/50/34/175395034.db2.gz HPNZKWLQBDJYJN-SNVBAGLBSA-N 1 0 295.408 0.944 50 0 CCAARO Cc1cc(C)n(C[C@@H](C)[NH2+]CCN(C)S(C)(=O)=O)n1 ZINC000067769866 175789764 /nfs/dbraw/zinc/78/97/64/175789764.db2.gz PCIOJGFPCGUWPE-LLVKDONJSA-N 1 0 288.417 0.369 50 0 CCAARO C[C@@H]([NH2+]Cc1cc(=O)n(C)c(=O)n1C)[C@@H](C)n1cccn1 ZINC000069769188 175852068 /nfs/dbraw/zinc/85/20/68/175852068.db2.gz CUINVVVDFTUTKN-GHMZBOCLSA-N 1 0 291.355 0.020 50 0 CCAARO Cn1cc([C@H]2CCC[N@@H+]2C[C@H](O)Cn2cccn2)cn1 ZINC000071799288 176265755 /nfs/dbraw/zinc/26/57/55/176265755.db2.gz YRYQSOCCFHXMKG-UONOGXRCSA-N 1 0 275.356 0.815 50 0 CCAARO C[N@H+](CC(=O)N1CCC[C@H]1Cn1cccn1)C1CC1 ZINC000071872032 176284198 /nfs/dbraw/zinc/28/41/98/176284198.db2.gz ZYCMUHLHPLFETB-ZDUSSCGKSA-N 1 0 262.357 0.968 50 0 CCAARO Cc1cnn(CC[NH2+]CC(=O)N2CCO[C@@H](C)C2)c1 ZINC000071872096 176284494 /nfs/dbraw/zinc/28/44/94/176284494.db2.gz PKBYYAALDHTPGB-LBPRGKRZSA-N 1 0 266.345 0.028 50 0 CCAARO Cc1cnn([C@@H](C)[C@H](C)[NH2+]CCCNS(C)(=O)=O)c1 ZINC000071882192 176288474 /nfs/dbraw/zinc/28/84/74/176288474.db2.gz ZUBKQTSSDCZYOG-RYUDHWBXSA-N 1 0 288.417 0.670 50 0 CCAARO O=C(Cc1ccc(CO)cc1)NC[C@]1(O)CCC[NH2+]CC1 ZINC000072142079 176323739 /nfs/dbraw/zinc/32/37/39/176323739.db2.gz GMLRRPGJPHKJSS-INIZCTEOSA-N 1 0 292.379 0.342 50 0 CCAARO O=C(CCn1cnnc1)N[C@H]1CC[C@H]1[NH2+]C1CCOCC1 ZINC000072154545 176328081 /nfs/dbraw/zinc/32/80/81/176328081.db2.gz JPRAINZMQCAVDV-OLZOCXBDSA-N 1 0 293.371 0.084 50 0 CCAARO O=C(NC[C@]1(O)CC[NH2+]C1)c1cccc(OC(F)F)c1 ZINC000072165939 176331133 /nfs/dbraw/zinc/33/11/33/176331133.db2.gz CKDLENLBVVBJNI-ZDUSSCGKSA-N 1 0 286.278 0.742 50 0 CCAARO Cc1cc2n(n1)CCCN(C(=O)C[C@H]1COCC[NH2+]1)C2 ZINC000072167280 176331829 /nfs/dbraw/zinc/33/18/29/176331829.db2.gz GZSLAKZDZFEVBD-LBPRGKRZSA-N 1 0 278.356 0.302 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCN(C(=O)c2cc(C3CC3)n[nH]2)C1 ZINC000072170536 176333199 /nfs/dbraw/zinc/33/31/99/176333199.db2.gz IKHJHPZTMBOIEA-AWEZNQCLSA-N 1 0 278.356 0.426 50 0 CCAARO CS(=O)(=O)NCCC[N@@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000072273110 176354880 /nfs/dbraw/zinc/35/48/80/176354880.db2.gz DJFPHLPHDIZDCG-NSHDSACASA-N 1 0 286.401 0.528 50 0 CCAARO COC[C@@H](C)S(=O)(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000072287559 176360541 /nfs/dbraw/zinc/36/05/41/176360541.db2.gz DWAIMTBVHSQKLF-GHMZBOCLSA-N 1 0 262.375 0.131 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cnn(C)c1 ZINC000072300179 176364445 /nfs/dbraw/zinc/36/44/45/176364445.db2.gz QUMARUPNGVWXME-VXGBXAGGSA-N 1 0 298.412 0.667 50 0 CCAARO CCn1nc(C)c(NC(=O)[C@@H]2C[NH2+]CCO2)c1C ZINC000072344629 176373266 /nfs/dbraw/zinc/37/32/66/176373266.db2.gz FAQDNUDMGXXUJZ-JTQLQIEISA-N 1 0 252.318 0.447 50 0 CCAARO O[C@@]1(C[NH+]2CCCCC2)CCN(Cc2c[nH]cn2)C1 ZINC000077299666 177250358 /nfs/dbraw/zinc/25/03/58/177250358.db2.gz NBUWGNPKNLGZJW-CQSZACIVSA-N 1 0 264.373 0.832 50 0 CCAARO Cn1c(CN2CCCC2)nnc1C1CCN(CC[NH3+])CC1 ZINC000077357745 177257097 /nfs/dbraw/zinc/25/70/97/177257097.db2.gz FKKGGMAEIWBNOS-UHFFFAOYSA-N 1 0 292.431 0.549 50 0 CCAARO Cc1cc(NCc2nc([C@H]3COCCN3C)n[nH]2)cc[nH+]1 ZINC000685941620 545871178 /nfs/dbraw/zinc/87/11/78/545871178.db2.gz ZXJSIIUOEZQQMK-GFCCVEGCSA-N 1 0 288.355 0.545 50 0 CCAARO CSC[C@H]1CC[N@H+](CCCN2C(=O)CNC2=O)C1 ZINC000072292495 544452194 /nfs/dbraw/zinc/45/21/94/544452194.db2.gz DXRYHBWSMHAFGW-JTQLQIEISA-N 1 0 271.386 0.613 50 0 CCAARO Cc1nnc(CN(C)[C@H]2CC[N@H+](C[C@@H]3CCOC3)C2)o1 ZINC000084291459 544490668 /nfs/dbraw/zinc/49/06/68/544490668.db2.gz AWJOMHPZROZMPO-STQMWFEESA-N 1 0 280.372 0.921 50 0 CCAARO CCN1CCN(C(=O)[C@@H](C)[NH2+]CCn2cccn2)CC1 ZINC000069928727 276381000 /nfs/dbraw/zinc/38/10/00/276381000.db2.gz RVPULYUTRQRQGN-CYBMUJFWSA-N 1 0 279.388 0.025 50 0 CCAARO C[NH+]1CCN(c2cc(-c3cc[nH]n3)nc(N)n2)CC1 ZINC000097480053 277112062 /nfs/dbraw/zinc/11/20/62/277112062.db2.gz PNQUKMMTBATRPY-UHFFFAOYSA-N 1 0 259.317 0.201 50 0 CCAARO C[N@@H+]1Cc2ccccc2C[C@H]1CNC(=O)c1c[nH]c(=O)[nH]1 ZINC000216530878 277209212 /nfs/dbraw/zinc/20/92/12/277209212.db2.gz CEOQTCOYMDPAER-LBPRGKRZSA-N 1 0 286.335 0.490 50 0 CCAARO COC[C@@H]1CN(C(=O)[C@@H]2C[C@H]3CCCC[C@H]3[NH2+]2)CCO1 ZINC000299746980 277578953 /nfs/dbraw/zinc/57/89/53/277578953.db2.gz BRGMZSWPVHEDNT-RQJABVFESA-N 1 0 282.384 0.781 50 0 CCAARO COc1ncccc1C(=O)N1C[C@@H]2CC[C@@H]([NH3+])[C@@H]2C1 ZINC000186925417 278093806 /nfs/dbraw/zinc/09/38/06/278093806.db2.gz MDNRHCOBIWDHSO-MVWJERBFSA-N 1 0 261.325 0.900 50 0 CCAARO CC(C)(C)NC(=O)NC(=O)C[N@@H+]1CCC[C@H]1CO ZINC000050114380 278363858 /nfs/dbraw/zinc/36/38/58/278363858.db2.gz HJAWDNOOTQUPSL-VIFPVBQESA-N 1 0 257.334 0.067 50 0 CCAARO Nc1nc(N2CC(N3CCOCC3)C2)c2c([nH+]1)CCCC2 ZINC000095355705 279708990 /nfs/dbraw/zinc/70/89/90/279708990.db2.gz WUFZDAIVUYGVOL-UHFFFAOYSA-N 1 0 289.383 0.458 50 0 CCAARO CC[C@@H](CO)NC(=O)NCC[N@H+]1CC=C(C)CC1 ZINC000225440003 280149368 /nfs/dbraw/zinc/14/93/68/280149368.db2.gz LDVWMHVOMFJZMR-LBPRGKRZSA-N 1 0 255.362 0.709 50 0 CCAARO CC(C)[C@H](C(=O)N1CCN(C[C@H](C)O)CC1)[NH+]1CCCC1 ZINC000069876112 280150910 /nfs/dbraw/zinc/15/09/10/280150910.db2.gz VFPXNEVFYQHSEG-LSDHHAIUSA-N 1 0 297.443 0.632 50 0 CCAARO C[C@H]1CCCN(S(=O)(=O)N2CCCC[C@@H]2C[NH3+])C1 ZINC000044556651 290449878 /nfs/dbraw/zinc/44/98/78/290449878.db2.gz OKRHMULBXBRZDZ-NWDGAFQWSA-N 1 0 275.418 0.776 50 0 CCAARO NC(=O)CNC(=O)[C@H]1C[C@@H](c2ccccc2)[N@@H+]2CCC[C@H]12 ZINC000299757920 295048079 /nfs/dbraw/zinc/04/80/79/295048079.db2.gz DGLDEEQKSPIVDK-MJBXVCDLSA-N 1 0 287.363 0.814 50 0 CCAARO NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@]1(F)CC[NH2+]C1 ZINC000408519322 295164312 /nfs/dbraw/zinc/16/43/12/295164312.db2.gz ZBZCJEJQJPZFSU-DOMZBBRYSA-N 1 0 291.326 0.127 50 0 CCAARO [NH3+][C@H]1CN(C(=O)c2ccccc2-c2nn[nH]n2)C[C@@H]1C1CC1 ZINC000091793742 295342497 /nfs/dbraw/zinc/34/24/97/295342497.db2.gz NYFOIXCRBDPXSA-OLZOCXBDSA-N 1 0 298.350 0.676 50 0 CCAARO [NH3+]CCc1cccc(CN2CC[NH2+]C[C@H](C(=O)[O-])C2)c1 ZINC000097638040 303390187 /nfs/dbraw/zinc/39/01/87/303390187.db2.gz WYKVLXCDUBOUIK-AWEZNQCLSA-N 1 0 277.368 0.294 50 0 CCAARO [NH3+][C@@H]1CCC[C@H](C(=O)N2CCC[C@H]2CN2CCOCC2)C1 ZINC000299753233 303462829 /nfs/dbraw/zinc/46/28/29/303462829.db2.gz XKEYODNAERMRHV-ZNMIVQPWSA-N 1 0 295.427 0.827 50 0 CCAARO CC[NH+](CC)CC1(NC(=O)CNC(=O)N(C)C)CC1 ZINC000534577181 328310467 /nfs/dbraw/zinc/31/04/67/328310467.db2.gz QHYGKNRQOAKLSJ-UHFFFAOYSA-N 1 0 270.377 0.248 50 0 CCAARO NC(=O)c1cncc(NCC2(C[NH+]3CCCC3)CC2)n1 ZINC000534583386 328312873 /nfs/dbraw/zinc/31/28/73/328312873.db2.gz LETXDWGGBRVYOK-UHFFFAOYSA-N 1 0 275.356 0.863 50 0 CCAARO C[C@H](CCNc1ncccc1C(N)=O)[NH+]1CCN(C)CC1 ZINC000534583106 328312631 /nfs/dbraw/zinc/31/26/31/328312631.db2.gz VBJAPPLFQAABFC-GFCCVEGCSA-N 1 0 291.399 0.618 50 0 CCAARO Cn1cc(CCC(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)cn1 ZINC000534584505 328314834 /nfs/dbraw/zinc/31/48/34/328314834.db2.gz ZHPDVNQPZHHFHC-KBPBESRZSA-N 1 0 292.383 0.332 50 0 CCAARO Cc1ncsc1CCN(C)C(=O)[C@H]1C=CC[NH2+]1 ZINC000534590641 328317895 /nfs/dbraw/zinc/31/78/95/328317895.db2.gz HFTSSNIFXJLWQC-SNVBAGLBSA-N 1 0 251.355 0.980 50 0 CCAARO CN(C)C[C@H](O)C[NH2+]C1CSCCSC1 ZINC000534592218 328318569 /nfs/dbraw/zinc/31/85/69/328318569.db2.gz RNWHFUANTBYPJV-SNVBAGLBSA-N 1 0 250.433 0.347 50 0 CCAARO O=S(=O)(Cc1ccccc1)NC[C@@]1(O)CCC[NH2+]C1 ZINC000534643466 328329336 /nfs/dbraw/zinc/32/93/36/328329336.db2.gz VJQDHFJNQQBLSV-CYBMUJFWSA-N 1 0 284.381 0.221 50 0 CCAARO O=C(CN1C[C@H]2CC[C@@H](C1)[NH2+]C2)N1CCCCC1 ZINC000534639466 328335533 /nfs/dbraw/zinc/33/55/33/328335533.db2.gz OFSVVLDTOVVITR-STQMWFEESA-N 1 0 251.374 0.683 50 0 CCAARO COCC1(CNC(=O)CN2CC[C@@H]([NH+](C)C)C2)CCCC1 ZINC000534640849 328336055 /nfs/dbraw/zinc/33/60/55/328336055.db2.gz XNKSCNSWBBTGKL-CQSZACIVSA-N 1 0 297.443 0.945 50 0 CCAARO Cc1cc(=O)[nH]c(CCNC(=O)[C@H]2CCC[NH2+]CC2)n1 ZINC000534647932 328343132 /nfs/dbraw/zinc/34/31/32/328343132.db2.gz IHXHFJRXFWDLIG-NSHDSACASA-N 1 0 278.356 0.539 50 0 CCAARO Cc1cc2nc(C(=O)NC[C@@H]3C[NH2+]CCO3)cc(C)n2n1 ZINC000534670143 328346914 /nfs/dbraw/zinc/34/69/14/328346914.db2.gz FQCBMQMMHAKRGO-NSHDSACASA-N 1 0 289.339 0.064 50 0 CCAARO CCOC(=O)N1CC[C@@H]([NH2+]CCn2cncn2)C1 ZINC000534671643 328347792 /nfs/dbraw/zinc/34/77/92/328347792.db2.gz MVVQGKNRCSCXTB-SNVBAGLBSA-N 1 0 253.306 0.099 50 0 CCAARO COC(=O)c1cc(O)cc(C(=O)N2CCC[NH2+]CC2)c1 ZINC000534671648 328347848 /nfs/dbraw/zinc/34/78/48/328347848.db2.gz AOVIXVXQAIBRRY-UHFFFAOYSA-N 1 0 278.308 0.614 50 0 CCAARO Cn1ncc2c1nc(N[C@H]1C[C@@H]([NH+](C)C)C1(C)C)[nH]c2=O ZINC000585092373 545102535 /nfs/dbraw/zinc/10/25/35/545102535.db2.gz SUEHOUYZSSTKNL-VHSXEESVSA-N 1 0 290.371 0.631 50 0 CCAARO COCC[C@H](C)[NH2+]Cc1ccc(S(N)(=O)=O)s1 ZINC000584907877 545102450 /nfs/dbraw/zinc/10/24/50/545102450.db2.gz CNYKJIOIDYMVAU-QMMMGPOBSA-N 1 0 278.399 0.910 50 0 CCAARO CN1C(=O)N(C)C2(CC[NH+]([C@H]3CCOC3)CC2)C1=O ZINC000670440214 545235085 /nfs/dbraw/zinc/23/50/85/545235085.db2.gz GSXZDFHQOPYAKY-JTQLQIEISA-N 1 0 267.329 0.134 50 0 CCAARO Cc1ncn(C)c1C(=O)NCCC[N@@H+]1CCCC[C@@H]1CO ZINC000670451176 545235960 /nfs/dbraw/zinc/23/59/60/545235960.db2.gz QFFXWQZLYVRZJT-CYBMUJFWSA-N 1 0 294.399 0.695 50 0 CCAARO CC1(C)CC(CC(=O)N2CC[C@H](O)[C@H](O)C2)CC(C)(C)[NH2+]1 ZINC000670452729 545236032 /nfs/dbraw/zinc/23/60/32/545236032.db2.gz HRGZYESVRXAZHE-QWHCGFSZSA-N 1 0 298.427 0.887 50 0 CCAARO Cc1cccc(NC(=O)CCNC(=O)[C@H]2CC[NH2+]2)c1 ZINC000670455282 545236318 /nfs/dbraw/zinc/23/63/18/545236318.db2.gz DJEUTFOCQCYIOI-GFCCVEGCSA-N 1 0 261.325 0.802 50 0 CCAARO COc1ccnc(NCC2([NH+](C)C)CCN(C)CC2)n1 ZINC000670462958 545236602 /nfs/dbraw/zinc/23/66/02/545236602.db2.gz IPGXVOMUKZBJPV-UHFFFAOYSA-N 1 0 279.388 0.923 50 0 CCAARO CCCn1nccc1C(=O)NCC[N@@H+]1CCCC[C@H]1CO ZINC000670474137 545237410 /nfs/dbraw/zinc/23/74/10/545237410.db2.gz LHCMVXOZKLHFTA-ZDUSSCGKSA-N 1 0 294.399 0.870 50 0 CCAARO CN1CCO[C@H](C(=O)N2C[C@@H]3CC=CC[C@H]3C2)C1 ZINC000685939572 570318388 /nfs/dbraw/zinc/31/83/88/570318388.db2.gz YVJRAZXILDXLND-AVGNSLFASA-N 1 0 250.342 0.742 50 0 CCAARO CC[C@@H]1C[N@H+](C)CCN1C(=O)Cc1cnn(C)c1 ZINC000585085996 581630399 /nfs/dbraw/zinc/63/03/99/581630399.db2.gz SEELMMVRXFUCQY-GFCCVEGCSA-N 1 0 250.346 0.515 50 0 CCAARO CS(=O)(=O)Nc1ccc([C@H]2NCCC[C@@H]2[NH3+])cc1 ZINC000757209143 581687937 /nfs/dbraw/zinc/68/79/37/581687937.db2.gz FYRAFTAWQKHEOS-NWDGAFQWSA-N 1 0 269.370 0.810 50 0 CCAARO [NH3+][C@@H]1CC[C@H]([C@H]2CC[C@@H](C(F)(F)F)NC2)NC1 ZINC000757214571 581688869 /nfs/dbraw/zinc/68/88/69/581688869.db2.gz MPTXXDGECNEHEO-JLIMGVALSA-N 1 0 251.296 0.996 50 0 CCAARO CC(C)OC[C@H]([NH3+])C1(O)C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000958527930 614035034 /nfs/dbraw/zinc/03/50/34/614035034.db2.gz IPVMMQAXLIMDGL-PSIUFMSWSA-N 1 0 277.386 0.209 50 0 CCAARO CNC(=O)[C@@H]1CCCN1Cc1ccc(-n2ccnc2)nc1 ZINC000177268262 623373908 /nfs/dbraw/zinc/37/39/08/623373908.db2.gz HNBVRYBTLUUESP-ZDUSSCGKSA-N 1 0 285.351 0.978 50 0 CCAARO Cn1ccnc1CC[N@@H+]1CC[C@H]2[C@H](C1)OCc1cnnn12 ZINC000299781988 625663150 /nfs/dbraw/zinc/66/31/50/625663150.db2.gz SBYXQUMQWFGSFT-STQMWFEESA-N 1 0 288.355 0.400 50 0 CCAARO COc1ccc(CN(C)C(=O)[C@H]([NH3+])CO)cc1C ZINC000259023638 631027838 /nfs/dbraw/zinc/02/78/38/631027838.db2.gz TUPPSVLDQPYYBW-LLVKDONJSA-N 1 0 252.314 0.282 50 0 CCAARO CN(CCC[NH+](C)C)[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000012441463 639867017 /nfs/dbraw/zinc/86/70/17/639867017.db2.gz OZOQFQGWTVVZDC-LBPRGKRZSA-N 1 0 277.434 0.294 50 0 CCAARO O=C(NC12CC[NH+](CC1)C2)c1cn(Cc2ccccc2)nn1 ZINC000863982097 645152474 /nfs/dbraw/zinc/15/24/74/645152474.db2.gz SAURWJMDXRLLSH-UHFFFAOYSA-N 1 0 297.362 0.904 50 0 CCAARO COc1cccc(OC)c1OCCN1CC[NH2+]CC1 ZINC000019728626 651010914 /nfs/dbraw/zinc/01/09/14/651010914.db2.gz MPBYYRHCOPMDSU-UHFFFAOYSA-N 1 0 266.341 0.988 50 0 CCAARO CCc1nccn1CC[NH+]1CCN(c2nc[nH]n2)CC1 ZINC000244715966 649637957 /nfs/dbraw/zinc/63/79/57/649637957.db2.gz LFVZMSYRFMFIAQ-UHFFFAOYSA-N 1 0 275.360 0.386 50 0 CCAARO Cn1nccc1[C@H]([NH3+])[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 ZINC000958528076 649810380 /nfs/dbraw/zinc/81/03/80/649810380.db2.gz IZNTVKINVWQQRN-SMDDNHRTSA-N 1 0 296.371 0.792 50 0 CCAARO C[NH+](C)CC1(O)CCN(C(=O)c2cncc(O)c2)CC1 ZINC000710663562 819859408 /nfs/dbraw/zinc/85/94/08/819859408.db2.gz GAHKVEDNWAVGQZ-UHFFFAOYSA-N 1 0 279.340 0.316 50 0 CCAARO C[C@H](CN1CCCCC1)[NH2+]CCC1N=NC(=O)N1C ZINC000821260153 821460600 /nfs/dbraw/zinc/46/06/00/821460600.db2.gz QYJZRAOEWPQGFO-LLVKDONJSA-N 1 0 267.377 0.527 50 0 CCAARO C[C@@H](CN1CCOCC1)[NH2+]CCC1(O)CCCC1 ZINC000821285514 821461245 /nfs/dbraw/zinc/46/12/45/821461245.db2.gz MPJLNISTWANXEP-ZDUSSCGKSA-N 1 0 256.390 0.992 50 0 CCAARO C[C@@H](NC(=O)N(C)CC[NH+](C)C)c1nnc(N)s1 ZINC000823692193 821531418 /nfs/dbraw/zinc/53/14/18/821531418.db2.gz SEXICAOHLWREDR-SSDOTTSWSA-N 1 0 272.378 0.384 50 0 CCAARO C[C@H](NS(=O)(=O)N1CCN(C)CC1)c1cccnc1 ZINC000823791245 821541429 /nfs/dbraw/zinc/54/14/29/821541429.db2.gz JASXVJZJJMJDPP-NSHDSACASA-N 1 0 284.385 0.224 50 0 CCAARO CNc1ncccc1C(=O)N1CCOC[C@H](C[NH+](C)C)C1 ZINC000824095178 821614286 /nfs/dbraw/zinc/61/42/86/821614286.db2.gz BTAFFEQSLFXGRM-GFCCVEGCSA-N 1 0 292.383 0.774 50 0 CCAARO COCCn1nc([C@@H]2CCC[NH2+]C2)n(C2CC2)c1=O ZINC000824463886 821631956 /nfs/dbraw/zinc/63/19/56/821631956.db2.gz HZRAWUZABWOFOX-SNVBAGLBSA-N 1 0 266.345 0.493 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@@H](C(=O)N2CCC3(CCCC3)C2)C1 ZINC000826838674 821674633 /nfs/dbraw/zinc/67/46/33/821674633.db2.gz ASHNPBOUAIIWGD-CYBMUJFWSA-N 1 0 293.411 0.976 50 0 CCAARO CC1(C)CC(NCc2nc(N)n[nH]2)CC(C)(C)[NH2+]1 ZINC000827547385 821683310 /nfs/dbraw/zinc/68/33/10/821683310.db2.gz FFMALVGUVAFUNW-UHFFFAOYSA-N 1 0 252.366 0.786 50 0 CCAARO O=C([C@H]1CCC[N@H+](CCc2ncc[nH]2)C1)N1CCOCC1 ZINC000827968221 821715131 /nfs/dbraw/zinc/71/51/31/821715131.db2.gz AQOVMOJWSZXJJO-ZDUSSCGKSA-N 1 0 292.383 0.523 50 0 CCAARO CC(C)(CN1CCOCC1)[NH2+][C@H]1CCNC(=O)CC1 ZINC000828305651 821757291 /nfs/dbraw/zinc/75/72/91/821757291.db2.gz QQIWAUJWTKRCNN-GFCCVEGCSA-N 1 0 269.389 0.356 50 0 CCAARO O=c1[nH]c([C@@H](O)c2ccccc2)nc2c1CC[NH2+]CC2 ZINC000065373578 822204230 /nfs/dbraw/zinc/20/42/30/822204230.db2.gz SWDODSMDFRZMTQ-ZDUSSCGKSA-N 1 0 271.320 0.540 50 0 CCAARO CCCCCOCC(=O)N[C@@H](C)[C@H]1C[N@H+](C)CCN1C ZINC000585126292 839613928 /nfs/dbraw/zinc/61/39/28/839613928.db2.gz VNQUWHXWACOMKN-UONOGXRCSA-N 1 0 285.432 0.944 50 0 CCAARO CC(C)[C@H]1C=CCN1C(=O)[C@@H]1CCC[N@H+](CC(N)=O)C1 ZINC000952869477 841572743 /nfs/dbraw/zinc/57/27/43/841572743.db2.gz LJSJMRORFIPRHS-CHWSQXEVSA-N 1 0 279.384 0.607 50 0 CCAARO COc1cccn(CC(=O)N2CCCC[C@H]2C[NH3+])c1=O ZINC000095504533 185000888 /nfs/dbraw/zinc/00/08/88/185000888.db2.gz XOESVISLTWDYRV-NSHDSACASA-N 1 0 279.340 0.197 50 0 CCAARO C[NH+](C)CCC1CCN(S(=O)(=O)c2c[nH]cn2)CC1 ZINC000095939429 185035256 /nfs/dbraw/zinc/03/52/56/185035256.db2.gz XCGPPHVTTXHGBS-UHFFFAOYSA-N 1 0 286.401 0.762 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)CCOc1ccc(C(N)=O)cc1 ZINC000125168575 187173233 /nfs/dbraw/zinc/17/32/33/187173233.db2.gz NOFCVMIYKSAPKX-LLVKDONJSA-N 1 0 291.351 0.375 50 0 CCAARO CC(C)(C)OC(=O)N1CC[C@@H](n2cc(C[NH3+])nn2)C1 ZINC000095096496 349589939 /nfs/dbraw/zinc/58/99/39/349589939.db2.gz IHNVTCNEHCWXIB-SNVBAGLBSA-N 1 0 267.333 0.919 50 0 CCAARO CC(C)[N@@H+]1CCC[C@H](C(=O)NCCCn2ccnn2)C1 ZINC000095365389 349602764 /nfs/dbraw/zinc/60/27/64/349602764.db2.gz ORJVMCURCLCQGJ-ZDUSSCGKSA-N 1 0 279.388 0.905 50 0 CCAARO Cc1nc(CNC(=O)CC[C@@H]2CCC[N@@H+](C)C2)cc(=O)[nH]1 ZINC000095389366 349606370 /nfs/dbraw/zinc/60/63/70/349606370.db2.gz JVHQWNQQYDCSJI-LBPRGKRZSA-N 1 0 292.383 0.817 50 0 CCAARO Cc1ccccc1CNC(=O)C[N@H+]1C[C@H](C)[C@H](O)C1 ZINC000095454163 349612896 /nfs/dbraw/zinc/61/28/96/349612896.db2.gz GTPQTKSSRKKRNQ-GXTWGEPZSA-N 1 0 262.353 0.924 50 0 CCAARO CS(=O)(=O)NCC[N@@H+]1CC[C@@H]2OCCC[C@@H]2C1 ZINC000095971038 349615924 /nfs/dbraw/zinc/61/59/24/349615924.db2.gz OJIUFYQIVARVHC-MNOVXSKESA-N 1 0 262.375 0.037 50 0 CCAARO [NH3+]CCNS(=O)(=O)c1cc(F)c(F)cc1F ZINC000097229242 349635882 /nfs/dbraw/zinc/63/58/82/349635882.db2.gz MQHJKFFWROVLPQ-UHFFFAOYSA-N 1 0 254.233 0.341 50 0 CCAARO COC(=O)CCNC(=O)C[N@H+](C[C@@H]1CCOC1)C1CC1 ZINC000097325284 349637569 /nfs/dbraw/zinc/63/75/69/349637569.db2.gz HHQADFPTOXOHSY-NSHDSACASA-N 1 0 284.356 0.167 50 0 CCAARO Cc1ncc2c(c1CNC(=O)c1cnccn1)CC[NH2+]C2 ZINC000299767537 282168299 /nfs/dbraw/zinc/16/82/99/282168299.db2.gz LPZWSEWDLNKRSH-UHFFFAOYSA-N 1 0 283.335 0.756 50 0 CCAARO c1cc2nonc2c(CN2CCN([C@@H]3CC[NH2+]C3)CC2)c1 ZINC000097772689 349647788 /nfs/dbraw/zinc/64/77/88/349647788.db2.gz RFAUXDHTYGLWHJ-CYBMUJFWSA-N 1 0 287.367 0.702 50 0 CCAARO O=C(N1CCC2(CC[NH2+]C[C@@H]2CO)CC1)C1(O)CCCC1 ZINC000097594728 349644178 /nfs/dbraw/zinc/64/41/78/349644178.db2.gz BNQBHNSUGMBHGN-CYBMUJFWSA-N 1 0 296.411 0.502 50 0 CCAARO CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(N)=O ZINC000100808913 349659288 /nfs/dbraw/zinc/65/92/88/349659288.db2.gz YUUGKJGNJNCMLU-ZWKOPEQDSA-N 1 0 293.367 0.278 50 0 CCAARO CCc1nc(N2CC[N@H+](C)[C@@H](CCO)C2)ncc1C ZINC000106984770 349736197 /nfs/dbraw/zinc/73/61/97/349736197.db2.gz SPEHGZKYPCHLTP-LBPRGKRZSA-N 1 0 264.373 0.850 50 0 CCAARO CN1CCN(C(=O)CN2c3ccccc3CCC2=O)CC1 ZINC000110592923 349760881 /nfs/dbraw/zinc/76/08/81/349760881.db2.gz ZVCBIEYGSZGLOH-UHFFFAOYSA-N 1 0 287.363 0.740 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1cc(-n2cccn2)ccn1 ZINC000126246127 187226765 /nfs/dbraw/zinc/22/67/65/187226765.db2.gz AATMLEKDYCJIDE-NSHDSACASA-N 1 0 271.324 0.701 50 0 CCAARO OCCn1nc(-c2ccco2)nc1C[C@H]1C[NH2+]CCO1 ZINC000097784723 185667905 /nfs/dbraw/zinc/66/79/05/185667905.db2.gz MCMKXEMAAMAENR-JTQLQIEISA-N 1 0 278.312 0.061 50 0 CCAARO C[C@@H]([NH3+])CC(=O)N1CCC(Cc2nccn2C)CC1 ZINC000261848508 137022551 /nfs/dbraw/zinc/02/25/51/137022551.db2.gz MJIBHSGHRTUXQB-LLVKDONJSA-N 1 0 264.373 0.939 50 0 CCAARO CC1(C)CC2(CC(C)(C)[NH2+]1)OC(=O)NN[C@]2(C)O ZINC000000968735 347952248 /nfs/dbraw/zinc/95/22/48/347952248.db2.gz RSVPJRJEYASMGR-LLVKDONJSA-N 1 0 257.334 0.619 50 0 CCAARO COc1cc(C[NH2+]C[C@@H]2CCCO2)ccc1OCC(N)=O ZINC000000576462 347950479 /nfs/dbraw/zinc/95/04/79/347950479.db2.gz YEIVQSLKHHTXFG-LBPRGKRZSA-N 1 0 294.351 0.828 50 0 CCAARO CC(C)[C@@](O)(C(=O)OC[C@@H]1CC[N@@H+]2CCC[C@@H]12)[C@@H](C)O ZINC000003881691 347986538 /nfs/dbraw/zinc/98/65/38/347986538.db2.gz BWQSLRZZOVFVHJ-OSFYFWSMSA-N 1 0 285.384 0.782 50 0 CCAARO Cc1nc2ncc3c(ccn(CCC[NH+](C)C)c3=O)n2n1 ZINC000013638712 348028576 /nfs/dbraw/zinc/02/85/76/348028576.db2.gz BZFPFADZJKMVJN-UHFFFAOYSA-N 1 0 286.339 0.699 50 0 CCAARO CCOC(=O)CCNC(=O)N1CC[NH+](CC(C)C)CC1 ZINC000013328240 348026628 /nfs/dbraw/zinc/02/66/28/348026628.db2.gz OUQAMIVGTBZQSZ-UHFFFAOYSA-N 1 0 285.388 0.923 50 0 CCAARO CCN(C[C@@H](O)C[NH3+])S(=O)(=O)c1ccc(F)c(C)c1 ZINC000019685638 348067323 /nfs/dbraw/zinc/06/73/23/348067323.db2.gz UAGGADSEIYFPSD-JTQLQIEISA-N 1 0 290.360 0.464 50 0 CCAARO CN1C(=O)C[C@@H]([NH2+]Cc2ccc3c(c2)OCO3)C1=O ZINC000018122963 348056251 /nfs/dbraw/zinc/05/62/51/348056251.db2.gz JXTAMOLJHDFRAZ-SECBINFHSA-N 1 0 262.265 0.262 50 0 CCAARO CC(=O)N[C@@H](C)C(=O)NCc1ccccc1C[NH+](C)C ZINC000028028979 348105044 /nfs/dbraw/zinc/10/50/44/348105044.db2.gz OCDRJLGZIQBDPT-NSHDSACASA-N 1 0 277.368 0.889 50 0 CCAARO Cc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C2)cc1C ZINC000036284576 348163095 /nfs/dbraw/zinc/16/30/95/348163095.db2.gz AMPQTBJWHLPVEI-LLVKDONJSA-N 1 0 254.355 0.944 50 0 CCAARO O=C(NC1CC1)[C@@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 ZINC000037806221 348207418 /nfs/dbraw/zinc/20/74/18/348207418.db2.gz JCWCDLBFPINFEX-QWRGUYRKSA-N 1 0 251.330 0.008 50 0 CCAARO CCOc1ccccc1CN(C)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037822266 348211679 /nfs/dbraw/zinc/21/16/79/348211679.db2.gz DWENEZBGAMKSFO-STQMWFEESA-N 1 0 278.352 0.767 50 0 CCAARO C[NH+]1CCN(c2cc(-c3ccncc3)nc(N)n2)CC1 ZINC000040950511 348245959 /nfs/dbraw/zinc/24/59/59/348245959.db2.gz UXMHBPBQYFDGNA-UHFFFAOYSA-N 1 0 270.340 0.873 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)c2ccc3c(c2)CCC3)CCO1 ZINC000041161873 348249503 /nfs/dbraw/zinc/24/95/03/348249503.db2.gz VCNJWPUMNKXQSZ-CQSZACIVSA-N 1 0 260.337 0.975 50 0 CCAARO CC[NH+]1CCN(CCCNC(=O)c2cnccn2)CC1 ZINC000041443388 348255475 /nfs/dbraw/zinc/25/54/75/348255475.db2.gz BOTYDTWTECLPTD-UHFFFAOYSA-N 1 0 277.372 0.234 50 0 CCAARO O=C(NCc1ccc(Br)cc1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000042240151 348270694 /nfs/dbraw/zinc/27/06/94/348270694.db2.gz WOSQIJYMIZZWNX-GHMZBOCLSA-N 1 0 299.168 0.788 50 0 CCAARO O=C(COC[C@@H]1CCCCO1)N1CCC[NH2+]CC1 ZINC000042355030 348276203 /nfs/dbraw/zinc/27/62/03/348276203.db2.gz CNSGWOINHZVNOF-LBPRGKRZSA-N 1 0 256.346 0.394 50 0 CCAARO [NH3+][C@H]1CCN(S(=O)(=O)c2c(F)cccc2F)C1 ZINC000050242489 348471220 /nfs/dbraw/zinc/47/12/20/348471220.db2.gz FFABKDMSLMHEQZ-ZETCQYMHSA-N 1 0 262.281 0.687 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CC[C@H]([NH3+])C2)cc1F ZINC000050242126 348471400 /nfs/dbraw/zinc/47/14/00/348471400.db2.gz PENJEWZALPEBCY-VIFPVBQESA-N 1 0 258.318 0.856 50 0 CCAARO [NH3+]C[C@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1 ZINC000050246467 348472002 /nfs/dbraw/zinc/47/20/02/348472002.db2.gz FTNUHLJKQITAEI-MRVPVSSYSA-N 1 0 276.308 0.934 50 0 CCAARO [NH3+]C[C@@H](Cc1cccc(F)c1)C(=O)N1CCOCC1 ZINC000050305035 348474097 /nfs/dbraw/zinc/47/40/97/348474097.db2.gz KWMBXSLKWNOKCB-GFCCVEGCSA-N 1 0 266.316 0.802 50 0 CCAARO COc1ccccc1S(=O)(=O)N[C@H]1CC[NH2+]C1 ZINC000052093571 348504149 /nfs/dbraw/zinc/50/41/49/348504149.db2.gz ZPUQXTZKYUHNHW-VIFPVBQESA-N 1 0 256.327 0.335 50 0 CCAARO CC[NH+](CC)CCNC(=O)Cn1nc(C)cc1C ZINC000053158830 348522205 /nfs/dbraw/zinc/52/22/05/348522205.db2.gz SRUXJSMKERPSDM-UHFFFAOYSA-N 1 0 252.362 0.958 50 0 CCAARO C[C@H]1CCC[N@H+](CCNC(=O)c2ccnn2C)C1 ZINC000065403726 348713443 /nfs/dbraw/zinc/71/34/43/348713443.db2.gz MNPLLWLSTJOPSZ-NSHDSACASA-N 1 0 250.346 0.882 50 0 CCAARO OCC[C@@H]1CCCC[N@@H+]1C[C@H](O)COC[C@@H]1CCCO1 ZINC000065522786 348720384 /nfs/dbraw/zinc/72/03/84/348720384.db2.gz GMSIBAZBZPSFCX-KKUMJFAQSA-N 1 0 287.400 0.780 50 0 CCAARO Nc1cccc(C(=O)N2CC[C@@H]([NH+]3CCCC3)C2)n1 ZINC000062984909 348674432 /nfs/dbraw/zinc/67/44/32/348674432.db2.gz ZHODESDKSGVJIK-LLVKDONJSA-N 1 0 260.341 0.974 50 0 CCAARO CCOc1ccccc1CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1 ZINC000067490562 348775518 /nfs/dbraw/zinc/77/55/18/348775518.db2.gz BDPMRYGJXMRNEW-OLZOCXBDSA-N 1 0 277.368 0.433 50 0 CCAARO CCNC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[NH2+]CC2 ZINC000067676083 348781716 /nfs/dbraw/zinc/78/17/16/348781716.db2.gz GMNKFXUGPITPKJ-NSHDSACASA-N 1 0 294.403 0.830 50 0 CCAARO NC(=O)c1ccnc(N2CC[C@]3(C2)CCC[NH2+]C3)c1 ZINC000067696086 348782584 /nfs/dbraw/zinc/78/25/84/348782584.db2.gz YGIDSZOWRCYEAY-CQSZACIVSA-N 1 0 260.341 0.760 50 0 CCAARO CC(C)NC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1ccccn1 ZINC000067803528 348785210 /nfs/dbraw/zinc/78/52/10/348785210.db2.gz DBLLUQPKCJPWTO-JQWIXIFHSA-N 1 0 276.340 0.148 50 0 CCAARO O=C(NCC[N@@H+]1CCc2ccccc2C1)c1c[nH]c(=O)cn1 ZINC000067856839 348787594 /nfs/dbraw/zinc/78/75/94/348787594.db2.gz HVCZZRPGTAWEFH-UHFFFAOYSA-N 1 0 298.346 0.558 50 0 CCAARO O=C1CO[C@H]2C[N@H+](CCCc3ccccc3)C[C@H]2N1 ZINC000067897013 348789107 /nfs/dbraw/zinc/78/91/07/348789107.db2.gz VZFYNOUMTQOYJM-KGLIPLIRSA-N 1 0 260.337 0.818 50 0 CCAARO C[C@@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@H](C2OCCO2)C1 ZINC000069298883 348839131 /nfs/dbraw/zinc/83/91/31/348839131.db2.gz XGKUJNGZKXBNNV-STQMWFEESA-N 1 0 298.383 0.319 50 0 CCAARO C[NH+](C)CCNC(=O)C1=NN(c2ccccc2)C(=O)CC1 ZINC000069351833 348842035 /nfs/dbraw/zinc/84/20/35/348842035.db2.gz WXHAFAOTFJDMCT-UHFFFAOYSA-N 1 0 288.351 0.847 50 0 CCAARO COc1cc(C[NH2+]C[C@@H]2CN(C)CCO2)cc2c1OCO2 ZINC000069581333 348853361 /nfs/dbraw/zinc/85/33/61/348853361.db2.gz FTNFFUJDXLEMEM-GFCCVEGCSA-N 1 0 294.351 0.844 50 0 CCAARO C[C@@H](O)CN1CC[NH+](CC2(O)CCCCC2)CC1 ZINC000069697389 348857329 /nfs/dbraw/zinc/85/73/29/348857329.db2.gz SSXPKFQTJZUWOE-CYBMUJFWSA-N 1 0 256.390 0.680 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)N2CCO[C@@H](C)C2)c1 ZINC000069779147 348860534 /nfs/dbraw/zinc/86/05/34/348860534.db2.gz KSQNKKPTZYCAMQ-STQMWFEESA-N 1 0 280.372 0.417 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccc(-n3cnnn3)cc2)C[C@H](C)[NH2+]1 ZINC000070075879 348871778 /nfs/dbraw/zinc/87/17/78/348871778.db2.gz QJDXMYSWVKFHQK-PHIMTYICSA-N 1 0 286.339 0.485 50 0 CCAARO C[NH+]1CCN(c2cnn(CC[C@@H]3CCOC3)c(=O)c2)CC1 ZINC000072143107 348915746 /nfs/dbraw/zinc/91/57/46/348915746.db2.gz HOFFOEDGWAPODN-CYBMUJFWSA-N 1 0 292.383 0.422 50 0 CCAARO COc1ccc(CNC(=O)C[NH2+]CCn2cccn2)cc1 ZINC000072267831 348917768 /nfs/dbraw/zinc/91/77/68/348917768.db2.gz UAZLMERYCGXKAW-UHFFFAOYSA-N 1 0 288.351 0.798 50 0 CCAARO C[N@@H+]1CCCC[C@H]1C(=O)N1CCC[C@H](n2cncn2)C1 ZINC000072277958 348918920 /nfs/dbraw/zinc/91/89/20/348918920.db2.gz ZGTANZQLWCTMPF-STQMWFEESA-N 1 0 277.372 0.926 50 0 CCAARO C[NH+](C)CCOC1CCN(C(=O)NC2CC2)CC1 ZINC000072285277 348920011 /nfs/dbraw/zinc/92/00/11/348920011.db2.gz QZESBLMTKVZPPK-UHFFFAOYSA-N 1 0 255.362 0.901 50 0 CCAARO C[C@@H](CNc1ncnc2nc[nH]c21)C[NH+]1CCOCC1 ZINC000077995471 349126885 /nfs/dbraw/zinc/12/68/85/349126885.db2.gz PQIBIHDEUIKNKJ-JTQLQIEISA-N 1 0 276.344 0.733 50 0 CCAARO COCC[N@@H+]1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O ZINC000084597349 349323978 /nfs/dbraw/zinc/32/39/78/349323978.db2.gz QFJQGLBWGDNZIY-GFCCVEGCSA-N 1 0 255.318 0.038 50 0 CCAARO CO[C@H](C)C(=O)NC[C@H](O)C[NH+]1CCC(C)CC1 ZINC000084699876 349325683 /nfs/dbraw/zinc/32/56/83/349325683.db2.gz KFWWDFYMABQIGW-NEPJUHHUSA-N 1 0 258.362 0.230 50 0 CCAARO C[C@@H](C(=O)NCC[NH+]1CCCCCC1)n1cncn1 ZINC000089478671 349391032 /nfs/dbraw/zinc/39/10/32/349391032.db2.gz ZWMIDHATJSKBKD-LBPRGKRZSA-N 1 0 265.361 0.831 50 0 CCAARO CC[C@H]1CN(C(=O)C2(C(=O)NC)CC2)C[C@@H]1[NH+](C)C ZINC000089948330 349415987 /nfs/dbraw/zinc/41/59/87/349415987.db2.gz YHEIECBIDZNDOR-QWRGUYRKSA-N 1 0 267.373 0.311 50 0 CCAARO C[C@H]([NH2+][C@H]1CCN(C)C1=O)C1(N2CCOCC2)CCCC1 ZINC000126034022 350135935 /nfs/dbraw/zinc/13/59/35/350135935.db2.gz YQPZUDBHIXAIGZ-KBPBESRZSA-N 1 0 295.427 0.840 50 0 CCAARO COc1ccc([C@H]2CN(C(=O)c3ncc[nH]3)C[C@@H]2[NH3+])cc1 ZINC000091364772 180142502 /nfs/dbraw/zinc/14/25/02/180142502.db2.gz SGQHHWZRZRQUEO-OLZOCXBDSA-N 1 0 286.335 0.985 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@H]2CCC[NH2+][C@H]2C)cn1C ZINC000091496863 180172531 /nfs/dbraw/zinc/17/25/31/180172531.db2.gz IJKAQMYCTVIHIH-WPRPVWTQSA-N 1 0 272.374 0.147 50 0 CCAARO Cc1nccc(N2C[C@H](CO)[C@H](C[NH+]3CCCC3)C2)n1 ZINC000091595858 180202550 /nfs/dbraw/zinc/20/25/50/180202550.db2.gz BVPUNTLDFDZSFR-ZIAGYGMSSA-N 1 0 276.384 0.926 50 0 CCAARO COc1c(C[NH2+]C[C@H]2CN(C)CCO2)c(C)nn1C ZINC000105470740 186059045 /nfs/dbraw/zinc/05/90/45/186059045.db2.gz LTSKSGFFQMRHDK-NSHDSACASA-N 1 0 268.361 0.157 50 0 CCAARO COCCOc1ccccc1C(=O)N1CC[C@@H]([NH3+])C1 ZINC000132647144 350314093 /nfs/dbraw/zinc/31/40/93/350314093.db2.gz LFNNBKUMVZLWEL-LLVKDONJSA-N 1 0 264.325 0.885 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)CCN2CCCC2=O)C1 ZINC000132895762 350318921 /nfs/dbraw/zinc/31/89/21/350318921.db2.gz QMPPDFZCVCJKTI-NSHDSACASA-N 1 0 253.346 0.209 50 0 CCAARO C[NH+](C)C[C@@H]1CN(C(=O)CCc2cccnc2)C[C@@H]1CO ZINC000091914828 180285765 /nfs/dbraw/zinc/28/57/65/180285765.db2.gz RAWHGDIVTVKJKJ-HUUCEWRRSA-N 1 0 291.395 0.643 50 0 CCAARO Cc1cnc(N2CCC[N@H+](CCO)CC2)nc1C ZINC000133507424 350337555 /nfs/dbraw/zinc/33/75/55/350337555.db2.gz ARQDNKXDQMUMAC-UHFFFAOYSA-N 1 0 250.346 0.598 50 0 CCAARO Cc1nonc1C[N@@H+]1CC[C@@]2(C1)CCCNC2=O ZINC000092080856 180319461 /nfs/dbraw/zinc/31/94/61/180319461.db2.gz LMTXPCXSFQZZAA-GFCCVEGCSA-N 1 0 250.302 0.480 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(Cc2nnc(C3CC3)n2C)C[C@@H]1C ZINC000106906618 186149952 /nfs/dbraw/zinc/14/99/52/186149952.db2.gz ANAAIIHXTGGSOM-RYUDHWBXSA-N 1 0 293.415 0.579 50 0 CCAARO COc1cccc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)c1OC ZINC000151100420 350492993 /nfs/dbraw/zinc/49/29/93/350492993.db2.gz DCZZYSPIQVQCHX-QWRGUYRKSA-N 1 0 280.324 0.043 50 0 CCAARO C[C@H](OC[C@@H]1CCCO1)C(=O)N1C[C@@H](C)[C@H]([NH+](C)C)C1 ZINC000107057230 186157404 /nfs/dbraw/zinc/15/74/04/186157404.db2.gz JFLMOEKXVGZYCZ-ZOBORPQBSA-N 1 0 284.400 0.979 50 0 CCAARO CC[NH+]1CCN([C@H](C)CNS(=O)(=O)C2CC2)CC1 ZINC000170603647 350847196 /nfs/dbraw/zinc/84/71/96/350847196.db2.gz ZABGGZWUFQKPPP-LLVKDONJSA-N 1 0 275.418 0.094 50 0 CCAARO C[N@H+](C[C@@H](O)C(F)(F)F)C1(CO)CCOCC1 ZINC000170612026 350848408 /nfs/dbraw/zinc/84/84/08/350848408.db2.gz RGAPXZSVHQJUTL-MRVPVSSYSA-N 1 0 257.252 0.383 50 0 CCAARO C[C@@](CO)([NH2+]CC1(CO)COC1)C1CCCCC1 ZINC000170660766 350851831 /nfs/dbraw/zinc/85/18/31/350851831.db2.gz IYBHCSBYQSDPDY-ZDUSSCGKSA-N 1 0 257.374 0.916 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)Cc1nc(C)sc1C ZINC000195553981 351918415 /nfs/dbraw/zinc/91/84/15/351918415.db2.gz DVGDUIBNRSWTRP-MNOVXSKESA-N 1 0 269.370 0.405 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1ccc(N(C)C)cc1F ZINC000195554103 351918487 /nfs/dbraw/zinc/91/84/87/351918487.db2.gz WQXAHLVBSDSAFF-OLZOCXBDSA-N 1 0 281.331 0.608 50 0 CCAARO COC(=O)[C@@]12C[NH2+]C[C@H]1CCN2C(=O)OC(C)(C)C ZINC000205362123 351924707 /nfs/dbraw/zinc/92/47/07/351924707.db2.gz JLWQTCIZMBJTKI-NOZJJQNGSA-N 1 0 270.329 0.758 50 0 CCAARO COc1ccc(Cl)c(S(=O)(=O)NC2C[NH2+]C2)c1 ZINC000225497110 352007033 /nfs/dbraw/zinc/00/70/33/352007033.db2.gz NNYPBFKXBOWQEP-UHFFFAOYSA-N 1 0 276.745 0.599 50 0 CCAARO CN(CCS(C)(=O)=O)C(=O)[C@H]1CCCCCC[C@@H]1[NH3+] ZINC000225487455 352007359 /nfs/dbraw/zinc/00/73/59/352007359.db2.gz HNADMRSETSDLAB-RYUDHWBXSA-N 1 0 290.429 0.787 50 0 CCAARO Cc1noc(CCCNC(=O)[C@@H]2CCc3nc[nH]c3C2)n1 ZINC000225512972 352008431 /nfs/dbraw/zinc/00/84/31/352008431.db2.gz WJNWENXZMAQOEY-SNVBAGLBSA-N 1 0 289.339 0.955 50 0 CCAARO Cc1cc(=O)cc(C(=O)N2CC[C@H]([NH+](C)C)[C@@H](O)C2)o1 ZINC000220337438 351972672 /nfs/dbraw/zinc/97/26/72/351972672.db2.gz ZYYZZTGQDVONJV-RYUDHWBXSA-N 1 0 280.324 0.085 50 0 CCAARO CC(=O)N[C@H]1CCCN([C@@H](C(N)=O)c2ccccc2)C1 ZINC000222040029 351981241 /nfs/dbraw/zinc/98/12/41/351981241.db2.gz QLCUVAGQDXXBEF-UONOGXRCSA-N 1 0 275.352 0.814 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)NCCn2cc(Cl)cn2)CC1 ZINC000223266699 351986228 /nfs/dbraw/zinc/98/62/28/351986228.db2.gz HRJPDPNVRNTNKC-UHFFFAOYSA-N 1 0 299.806 0.290 50 0 CCAARO C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)c1cc[nH]c1 ZINC000223732561 351989270 /nfs/dbraw/zinc/98/92/70/351989270.db2.gz OHDQYDPDQDRKLZ-OLZOCXBDSA-N 1 0 281.356 0.480 50 0 CCAARO CCc1ccc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)s1 ZINC000226316180 352022527 /nfs/dbraw/zinc/02/25/27/352022527.db2.gz INACQSZWIHJYIF-KWQFWETISA-N 1 0 254.355 0.650 50 0 CCAARO CC[C@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)c1nc(C)cs1 ZINC000237039586 352238141 /nfs/dbraw/zinc/23/81/41/352238141.db2.gz AWILFDNPMORQEZ-KXUCPTDWSA-N 1 0 269.370 0.742 50 0 CCAARO CC(=O)NC[C@@H]1CN(C(=O)[C@H]([NH3+])c2ccccc2)CCO1 ZINC000236661237 352203232 /nfs/dbraw/zinc/20/32/32/352203232.db2.gz TXVLJVPANTVLFW-ZIAGYGMSSA-N 1 0 291.351 0.050 50 0 CCAARO CC(C)([NH3+])CC(=O)N1CCC[C@H](Cn2cncn2)C1 ZINC000236829289 352220167 /nfs/dbraw/zinc/22/01/67/352220167.db2.gz SGDSRNNFWWCNMX-NSHDSACASA-N 1 0 265.361 0.644 50 0 CCAARO C[C@H]1CN(C(=O)CCOC2CCOCC2)CC[NH2+]1 ZINC000237586359 352272903 /nfs/dbraw/zinc/27/29/03/352272903.db2.gz GPPZWINVMGXFMU-NSHDSACASA-N 1 0 256.346 0.392 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1C(=O)Cn1cc(C2CC2)nn1 ZINC000237099496 352242854 /nfs/dbraw/zinc/24/28/54/352242854.db2.gz GKIDDSOJNXWHEN-NSHDSACASA-N 1 0 263.345 0.366 50 0 CCAARO C[C@H]1CCCN(C(=O)CCCn2cncn2)[C@@H]1C[NH3+] ZINC000237687356 352278913 /nfs/dbraw/zinc/27/89/13/352278913.db2.gz LNBYZBZASPUZEB-NWDGAFQWSA-N 1 0 265.361 0.644 50 0 CCAARO Cn1cc(S(=O)(=O)N[C@@H]2CCC[NH2+]C2)nc1Cl ZINC000237804650 352283878 /nfs/dbraw/zinc/28/38/78/352283878.db2.gz MKXUMNVUAPCUII-SSDOTTSWSA-N 1 0 278.765 0.104 50 0 CCAARO O=C([C@H]1CCCC[NH2+]1)N1CCC[C@H](Cn2cncn2)C1 ZINC000237995707 352294339 /nfs/dbraw/zinc/29/43/39/352294339.db2.gz RLFVGPJECIYLFE-QWHCGFSZSA-N 1 0 277.372 0.659 50 0 CCAARO c1ncn(CCN2CC[NH2+][C@H](c3ccccc3)C2)n1 ZINC000240825082 352304584 /nfs/dbraw/zinc/30/45/84/352304584.db2.gz QMPIZFAZCRZHJL-AWEZNQCLSA-N 1 0 257.341 0.925 50 0 CCAARO COCCN1CCN([C@@H](C(N)=O)c2ccccc2)C[C@H]1C ZINC000240912263 352304890 /nfs/dbraw/zinc/30/48/90/352304890.db2.gz IWXXNAIUDKSTJV-UKRRQHHQSA-N 1 0 291.395 0.866 50 0 CCAARO Nc1nc(N[C@H]2CC[C@H](O)CC2)cc([C@H]2C[C@@H]([NH3+])C2)n1 ZINC000241081922 352305016 /nfs/dbraw/zinc/30/50/16/352305016.db2.gz YSOQKLQFLKPDLV-BIBSGERRSA-N 1 0 277.372 0.979 50 0 CCAARO Cc1cc(C(=O)N[C@H]([C@H]2C[C@@H](O)C2)C2CC[NH2+]CC2)on1 ZINC000244659677 352310351 /nfs/dbraw/zinc/31/03/51/352310351.db2.gz HHALUABKQJWRJY-SCRDCRAPSA-N 1 0 293.367 0.852 50 0 CCAARO Cc1ccc(CNC(=O)C[C@H]2CN(C)CC[N@@H+]2C)o1 ZINC000244795828 352312712 /nfs/dbraw/zinc/31/27/12/352312712.db2.gz ROIMXHJBJBGSLP-LBPRGKRZSA-N 1 0 265.357 0.840 50 0 CCAARO CCCN(CCOC)CC(=O)Nc1ccn(C)n1 ZINC000244795390 352312795 /nfs/dbraw/zinc/31/27/95/352312795.db2.gz RFMDTSQWYPUISP-UHFFFAOYSA-N 1 0 254.334 0.717 50 0 CCAARO COCC[N@@H+]1CC[C@@H](C(=O)NCCc2c(C)n[nH]c2C)C1 ZINC000244874802 352314700 /nfs/dbraw/zinc/31/47/00/352314700.db2.gz XHOPEROGSJBYAY-CYBMUJFWSA-N 1 0 294.399 0.654 50 0 CCAARO CCN1C[C@@H](C(=O)NCC[N@@H+]2CCCC[C@H]2C)CC1=O ZINC000248088163 352430835 /nfs/dbraw/zinc/43/08/35/352430835.db2.gz KWUAOYYOHFRLKX-OLZOCXBDSA-N 1 0 281.400 0.845 50 0 CCAARO NC(=O)c1ccc(C(=O)N2C[C@@H]3CC[C@H]([NH3+])[C@H]3C2)cc1 ZINC000248584443 352447080 /nfs/dbraw/zinc/44/70/80/352447080.db2.gz FXZWGZSKGOIPCZ-AVGNSLFASA-N 1 0 273.336 0.595 50 0 CCAARO CC[N@@H+]1CCCN(CC(=O)NC[C@H]2CCCO2)CC1 ZINC000249695534 352500286 /nfs/dbraw/zinc/50/02/86/352500286.db2.gz QXHCESIDSGRJAI-CYBMUJFWSA-N 1 0 269.389 0.309 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N2CCC[C@H]2C[NH3+])C1 ZINC000252214426 352513817 /nfs/dbraw/zinc/51/38/17/352513817.db2.gz XGLSZGZIPJJKHS-MNOVXSKESA-N 1 0 261.391 0.386 50 0 CCAARO C[C@@H](NC(=O)c1ccco1)C(=O)N1CC[NH+]2CCC1CC2 ZINC000252487951 352516456 /nfs/dbraw/zinc/51/64/56/352516456.db2.gz IFPBZGZDMNUUMD-LLVKDONJSA-N 1 0 291.351 0.705 50 0 CCAARO C[C@H](NC(=O)c1ccco1)C(=O)N1CC[NH+]2CCC1CC2 ZINC000252487952 352516490 /nfs/dbraw/zinc/51/64/90/352516490.db2.gz IFPBZGZDMNUUMD-NSHDSACASA-N 1 0 291.351 0.705 50 0 CCAARO COC[C@H](C)OC[C@H](O)C[N@@H+]1CCC[C@H]1C[C@@H](C)O ZINC000252535627 352519168 /nfs/dbraw/zinc/51/91/68/352519168.db2.gz GMLWGPDNDMDSSC-ZOBORPQBSA-N 1 0 275.389 0.634 50 0 CCAARO CC[N@@H+]1C[C@@H]2CCN(C(C)=O)C[C@]2(c2nc(C)no2)C1 ZINC000257191930 352551367 /nfs/dbraw/zinc/55/13/67/352551367.db2.gz RUJRTHFKDTWJET-GXTWGEPZSA-N 1 0 278.356 0.820 50 0 CCAARO C[C@@H]1C[N@H+](C)C[C@H]1NS(=O)(=O)C[C@H]1CCCO1 ZINC000257366161 352553436 /nfs/dbraw/zinc/55/34/36/352553436.db2.gz LYXHBDPRJJFASX-GMTAPVOTSA-N 1 0 262.375 0.035 50 0 CCAARO NC(=O)c1ccc(/C=C/C(=O)N2CC[C@H]([NH3+])C2)cc1 ZINC000152378885 188014461 /nfs/dbraw/zinc/01/44/61/188014461.db2.gz UWFXMLFTUFWNSR-UXONFWTHSA-N 1 0 259.309 0.358 50 0 CCAARO O=C(NCc1cc(F)cc(F)c1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000299748723 354045636 /nfs/dbraw/zinc/04/56/36/354045636.db2.gz HYUUEBYIACHXGO-GHMZBOCLSA-N 1 0 256.252 0.304 50 0 CCAARO O=C(Nc1cc(F)cc(F)c1)N[C@@H]1C[NH2+]CC[C@H]1O ZINC000299762837 354048431 /nfs/dbraw/zinc/04/84/31/354048431.db2.gz YXXHVZYKXCYYTJ-GHMZBOCLSA-N 1 0 271.267 0.809 50 0 CCAARO COCCC[N@@H+]1CC[C@@H](CNC(=O)c2cncnc2C)C1 ZINC000299759785 354048908 /nfs/dbraw/zinc/04/89/08/354048908.db2.gz PFGOHNOFOHUVIU-ZDUSSCGKSA-N 1 0 292.383 0.873 50 0 CCAARO CCC[C@H]([NH3+])C(=O)NCCc1nncn1C(C)C ZINC000299776569 354050418 /nfs/dbraw/zinc/05/04/18/354050418.db2.gz DCOVERSJSGIRIV-JTQLQIEISA-N 1 0 253.350 0.645 50 0 CCAARO C[NH+](C)[C@@H]1CCCN(C(=O)CCn2ccnn2)CC1 ZINC000331532759 354599474 /nfs/dbraw/zinc/59/94/74/354599474.db2.gz SMYMNOSQEQUNFO-GFCCVEGCSA-N 1 0 265.361 0.611 50 0 CCAARO CC(C)(C)OC(=O)N1CC(n2cc(C[NH3+])nn2)C1 ZINC000409426513 358112217 /nfs/dbraw/zinc/11/22/17/358112217.db2.gz QOLBDEAYVPNJBI-UHFFFAOYSA-N 1 0 253.306 0.529 50 0 CCAARO Cc1c(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)ccn1C ZINC000426684357 358218218 /nfs/dbraw/zinc/21/82/18/358218218.db2.gz DHZNPWYVDOKMHB-KBPBESRZSA-N 1 0 277.368 0.927 50 0 CCAARO C[NH+](C)[C@H]1CCN(C(=O)C(C)(C)n2cccc2)C[C@@H]1O ZINC000584887565 359226744 /nfs/dbraw/zinc/22/67/44/359226744.db2.gz PBIXKUCHIUEPEB-STQMWFEESA-N 1 0 279.384 0.747 50 0 CCAARO O=C(NC[C@]1(O)CCC[NH2+]C1)c1cccc2c1CCC2=O ZINC000584887244 359226748 /nfs/dbraw/zinc/22/67/48/359226748.db2.gz VTRZNVNKRSXDGT-INIZCTEOSA-N 1 0 288.347 0.660 50 0 CCAARO O=c1c2cc(F)ccc2ncn1C[C@H](O)C[NH+]1CCCC1 ZINC000584888015 359227975 /nfs/dbraw/zinc/22/79/75/359227975.db2.gz KCDKVEVVUQOIIV-GFCCVEGCSA-N 1 0 291.326 0.992 50 0 CCAARO C[N@@H+]1CCOC[C@@H](CNC(=O)COCc2ccccc2)C1 ZINC000584889849 359229559 /nfs/dbraw/zinc/22/95/59/359229559.db2.gz ZMJJFNQNKHAOMD-HNNXBMFYSA-N 1 0 292.379 0.898 50 0 CCAARO Cn1cc2ncn(CC[C@@H]3CCC[N@@H+]3C)c(=O)c2n1 ZINC000584893808 359234466 /nfs/dbraw/zinc/23/44/66/359234466.db2.gz OPZYCCJNKSVJOS-JTQLQIEISA-N 1 0 261.329 0.614 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CNC(=O)CCCn1cnnn1 ZINC000584901895 359241359 /nfs/dbraw/zinc/24/13/59/359241359.db2.gz AUTHSFUKKRILQY-LLVKDONJSA-N 1 0 266.349 0.054 50 0 CCAARO Cc1n[nH]nc1C(=O)N1CCC2(C1)CC[NH+](C)CC2 ZINC000584901956 359242603 /nfs/dbraw/zinc/24/26/03/359242603.db2.gz BXGIBLICLBUZDR-UHFFFAOYSA-N 1 0 263.345 0.671 50 0 CCAARO O=S1CCN(Cc2ccnn2-c2cc[nH+]cc2)CC1 ZINC000597002754 360992852 /nfs/dbraw/zinc/99/28/52/360992852.db2.gz HQNDYMFADKCEEQ-UHFFFAOYSA-N 1 0 276.365 0.832 50 0 CCAARO CN(Cc1cc(C2CC2)on1)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299785713 200873596 /nfs/dbraw/zinc/87/35/96/200873596.db2.gz KAFMFZOXPMHZLQ-MNOVXSKESA-N 1 0 265.313 0.233 50 0 CCAARO CCOc1cncc(CN2CC([N@@H+]3CC[C@@H](O)C3)C2)c1 ZINC000621731884 366856669 /nfs/dbraw/zinc/85/66/69/366856669.db2.gz DNLZLFRGBCBROZ-CQSZACIVSA-N 1 0 277.368 0.731 50 0 CCAARO C[C@@]1(C(=O)N2CCC[C@@H](Cn3cncn3)C2)CC[NH2+]C1 ZINC000237548501 189881018 /nfs/dbraw/zinc/88/10/18/189881018.db2.gz QCXCURUMPZDKTI-TZMCWYRMSA-N 1 0 277.372 0.516 50 0 CCAARO O=C([C@H]1CCC[NH2+]1)N1CC[C@H](Oc2cccnc2)C1 ZINC000238001153 189896578 /nfs/dbraw/zinc/89/65/78/189896578.db2.gz FPZZAYHRAHHOKL-QWHCGFSZSA-N 1 0 261.325 0.813 50 0 CCAARO O=C([C@H]1CCC[NH2+]C1)N1CC[C@@](O)(C(F)(F)F)C1 ZINC000161818081 284556334 /nfs/dbraw/zinc/55/63/34/284556334.db2.gz DPLRXBSMHYGNNP-WPRPVWTQSA-N 1 0 266.263 0.512 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)CCS(C)(=O)=O ZINC000075489715 285285145 /nfs/dbraw/zinc/28/51/45/285285145.db2.gz BRRITUSWYALBPD-JTQLQIEISA-N 1 0 262.375 0.022 50 0 CCAARO C[N@H+](Cc1ccno1)C[C@]1(O)CCCN(CC2CC2)C1=O ZINC000012093988 388779099 /nfs/dbraw/zinc/77/90/99/388779099.db2.gz AKLBZDWEPFJKHJ-OAHLLOKOSA-N 1 0 293.367 0.870 50 0 CCAARO C[NH+](C)CCCNC(=O)c1nc(-c2cccnc2)no1 ZINC000012408713 388783358 /nfs/dbraw/zinc/78/33/58/388783358.db2.gz WEIBIKKRFZOWEU-UHFFFAOYSA-N 1 0 275.312 0.813 50 0 CCAARO Fc1ccc(-n2nnnc2CN2CC[NH2+]CC2)cc1F ZINC000026422824 388822022 /nfs/dbraw/zinc/82/20/22/388822022.db2.gz DZSGGHPJAXBSGB-UHFFFAOYSA-N 1 0 280.282 0.346 50 0 CCAARO O=C(N[C@@H]1CCOc2ccccc21)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037032510 388845255 /nfs/dbraw/zinc/84/52/55/388845255.db2.gz BSDHOOLTQBRIQV-WCQGTBRESA-N 1 0 262.309 0.349 50 0 CCAARO CC[C@H](CNC(=O)c1nccnc1N)[NH+]1CCCC1 ZINC000032660065 388833340 /nfs/dbraw/zinc/83/33/40/388833340.db2.gz GQJFTLHNNFPTCO-SNVBAGLBSA-N 1 0 263.345 0.663 50 0 CCAARO Cc1nn(C)c(C)c1CN(C)C[C@@]1(O)CCC[N@H+](C)C1 ZINC000041123515 388861254 /nfs/dbraw/zinc/86/12/54/388861254.db2.gz ZGUJQPMPGGYHJG-OAHLLOKOSA-N 1 0 280.416 0.925 50 0 CCAARO C[NH+]1CCC(NC(=O)COCC(F)(F)F)CC1 ZINC000048343610 388889573 /nfs/dbraw/zinc/88/95/73/388889573.db2.gz JGXOHCVDKFUHBC-UHFFFAOYSA-N 1 0 254.252 0.776 50 0 CCAARO Cc1cc2n(n1)C[C@@H](C[NH2+][C@@H]1CCS(=O)(=O)C1)CN2 ZINC000058298025 388935572 /nfs/dbraw/zinc/93/55/72/388935572.db2.gz SOLIHLRKQAMULD-WDEREUQCSA-N 1 0 284.385 0.010 50 0 CCAARO CSc1ncc(CNC(=O)[C@H]2CC[C@@H]([NH3+])C2)n1C ZINC000072430838 388963616 /nfs/dbraw/zinc/96/36/16/388963616.db2.gz HBIQUPZKDSTXGP-DTWKUNHWSA-N 1 0 268.386 0.886 50 0 CCAARO Cc1cnc(N2CC[C@@](O)(C[NH+](C)C)C2)nc1N(C)C ZINC000072478906 388965915 /nfs/dbraw/zinc/96/59/15/388965915.db2.gz HGRUXFGIJGTLGF-CQSZACIVSA-N 1 0 279.388 0.354 50 0 CCAARO Cc1cc(CNC(=O)[C@H]2CCC[NH2+]CC2)n(C)n1 ZINC000096179545 389046866 /nfs/dbraw/zinc/04/68/66/389046866.db2.gz MVYAPCQRAZDWDO-NSHDSACASA-N 1 0 250.346 0.734 50 0 CCAARO C[C@H]([C@H]1Cc2ccccc2O1)[N@H+](C)CCNS(C)(=O)=O ZINC000096483396 389062084 /nfs/dbraw/zinc/06/20/84/389062084.db2.gz YDTOZSGHDBOEBB-BXUZGUMPSA-N 1 0 298.408 0.860 50 0 CCAARO CCc1c(C)[nH+]c(N)nc1N1CCN(C)[C@H](CO)C1 ZINC000095386536 389041412 /nfs/dbraw/zinc/04/14/12/389041412.db2.gz QPGAWJSNYAASJZ-JTQLQIEISA-N 1 0 265.361 0.042 50 0 CCAARO C[C@H]1CCCN(C(=O)c2cccn(C)c2=O)[C@H]1C[NH3+] ZINC000299740423 389042839 /nfs/dbraw/zinc/04/28/39/389042839.db2.gz ZQANFYLYJILWLC-JQWIXIFHSA-N 1 0 263.341 0.585 50 0 CCAARO CC(=O)N1CCC([N@@H+]2CCN3C(=O)OC[C@H]3C2)CC1 ZINC000096111338 389045357 /nfs/dbraw/zinc/04/53/57/389045357.db2.gz NEZDVZDWNJUWCX-GFCCVEGCSA-N 1 0 267.329 0.134 50 0 biogenic,in-vitro CCAARO C[NH2+]CC(=O)N1CCC[C@H]1CN1C[C@@H](C)O[C@@H](C)C1 ZINC000237190740 389184200 /nfs/dbraw/zinc/18/42/00/389184200.db2.gz WJBOFRLHLMEWSQ-XQQFMLRXSA-N 1 0 269.389 0.306 50 0 CCAARO NC(=O)[C@@H]1CN(C(=O)CC[C@@H]([NH3+])c2ccccc2)CCO1 ZINC000237899833 389196303 /nfs/dbraw/zinc/19/63/03/389196303.db2.gz JDFWERMYYLXJRZ-OLZOCXBDSA-N 1 0 291.351 0.179 50 0 CCAARO O=C(C[NH2+]C[C@@H]1CCCO1)N1CCO[C@@H]([C@@H]2CCCO2)C1 ZINC000237891358 389196522 /nfs/dbraw/zinc/19/65/22/389196522.db2.gz SFYMLVXOGMIDBB-MELADBBJSA-N 1 0 298.383 0.161 50 0 CCAARO O=C1C[C@H]2CC[C@@H](C1)[N@H+]2C[C@H](O)COC1CCOCC1 ZINC000329791958 389201606 /nfs/dbraw/zinc/20/16/06/389201606.db2.gz UVQIHSMTKFESBE-SCRDCRAPSA-N 1 0 283.368 0.739 50 0 CCAARO CC(C)(C)n1nnnc1CN1CC[N@@H+]2CCC[C@H]2C1 ZINC000245227162 389204177 /nfs/dbraw/zinc/20/41/77/389204177.db2.gz DJRGZYISUAXTOK-NSHDSACASA-N 1 0 264.377 0.708 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)[C@@H](C)C1CCOCC1 ZINC000170070268 389455471 /nfs/dbraw/zinc/45/54/71/389455471.db2.gz KVIWTEZRGJVURB-WCQGTBRESA-N 1 0 256.346 0.152 50 0 CCAARO CNC(=O)[C@H]1CCCN(C(=O)[C@H](C[NH3+])c2ccccc2)C1 ZINC000178551267 389609453 /nfs/dbraw/zinc/60/94/53/389609453.db2.gz GGHRBSZWNLRECH-UONOGXRCSA-N 1 0 289.379 0.714 50 0 CCAARO CC(C)n1nccc1C(=O)NC[C@H]1COCC[N@H+](C)C1 ZINC000426388165 389664498 /nfs/dbraw/zinc/66/44/98/389664498.db2.gz OBOWAVVCHAHCPS-GFCCVEGCSA-N 1 0 280.372 0.772 50 0 CCAARO O=C(NCCn1ccnn1)[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000426401765 389665815 /nfs/dbraw/zinc/66/58/15/389665815.db2.gz HQHVZQCDXBNBDG-CHWSQXEVSA-N 1 0 277.372 0.659 50 0 CCAARO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCC1)c1n[nH]c2c1CCC2 ZINC000426430741 389666250 /nfs/dbraw/zinc/66/62/50/389666250.db2.gz NLNQQSZWRNEWGK-STQMWFEESA-N 1 0 290.367 0.491 50 0 CCAARO O=C(NCc1cccc(F)c1)N[C@H]1C[NH2+]CC[C@H]1O ZINC000426511985 389670598 /nfs/dbraw/zinc/67/05/98/389670598.db2.gz CMKNWKPBHYRZFK-NWDGAFQWSA-N 1 0 267.304 0.348 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CC(=O)NCCn1cncn1 ZINC000426618120 389674410 /nfs/dbraw/zinc/67/44/10/389674410.db2.gz KTBFAMATKYBKLY-NSHDSACASA-N 1 0 251.334 0.269 50 0 CCAARO Cc1cc(=O)cc(C(=O)N2CCC[N@@H+]3CCC[C@H]3C2)[nH]1 ZINC000426628823 389675096 /nfs/dbraw/zinc/67/50/96/389675096.db2.gz UGKWADHXMTXZHG-LBPRGKRZSA-N 1 0 275.352 0.994 50 0 CCAARO C[NH+](C)Cc1ccc(C(=O)NCCn2ccnn2)cc1 ZINC000426666958 389675876 /nfs/dbraw/zinc/67/58/76/389675876.db2.gz HPIRUCWONNPAOR-UHFFFAOYSA-N 1 0 273.340 0.770 50 0 CCAARO CC(C)[C@H](O)C[N@H+](C)Cc1cnc(N(C)C)nc1 ZINC000432875290 389892114 /nfs/dbraw/zinc/89/21/14/389892114.db2.gz XAXQOGIZCPDFRE-GFCCVEGCSA-N 1 0 252.362 0.991 50 0 CCAARO O=C(C1CC[NH+](CC[C@@H]2CCOC2)CC1)N1CCOCC1 ZINC000437584103 389994775 /nfs/dbraw/zinc/99/47/75/389994775.db2.gz YZZJGOLFKDUNBH-CQSZACIVSA-N 1 0 296.411 0.984 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1ccn(C2CCCC2)n1 ZINC000095466582 184994791 /nfs/dbraw/zinc/99/47/91/184994791.db2.gz OGFZXISUQWBULC-OLZOCXBDSA-N 1 0 278.356 0.715 50 0 CCAARO Cc1ccsc1S(=O)(=O)NC1(C[NH3+])CCOCC1 ZINC000528055370 285381684 /nfs/dbraw/zinc/38/16/84/285381684.db2.gz FXKIEJKGYGOLQL-UHFFFAOYSA-N 1 0 290.410 0.843 50 0 CCAARO CC(C)CN1C[C@@H](C(=O)NCC2CC[NH+](C)CC2)CC1=O ZINC000523377793 390635753 /nfs/dbraw/zinc/63/57/53/390635753.db2.gz ZTSCQAISQUIAOJ-AWEZNQCLSA-N 1 0 295.427 0.949 50 0 CCAARO CC[C@@H]1C[N@H+](C)CCCN1S(=O)(=O)c1ccnn1C ZINC000240444228 287184637 /nfs/dbraw/zinc/18/46/37/287184637.db2.gz FWTUGZSAICHRQA-LLVKDONJSA-N 1 0 286.401 0.525 50 0 CCAARO Cn1nnnc1SCCC[NH2+]Cc1ccncc1 ZINC000004973807 170047154 /nfs/dbraw/zinc/04/71/54/170047154.db2.gz MLEPOYLRIRSORJ-UHFFFAOYSA-N 1 0 264.358 0.877 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CCN(C(N)=[NH2+])CC2)cc1C ZINC000006850608 170249137 /nfs/dbraw/zinc/24/91/37/170249137.db2.gz WLRPAACKXUZTKR-UHFFFAOYSA-N 1 0 296.396 0.503 50 0 CCAARO C[C@@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000007448586 170285909 /nfs/dbraw/zinc/28/59/09/170285909.db2.gz DVLCHVKMGLPNAI-YPMHNXCESA-N 1 0 281.400 0.879 50 0 CCAARO [NH3+]Cc1ccccc1CS(=O)(=O)N1CCOCC1 ZINC000007986273 170311941 /nfs/dbraw/zinc/31/19/41/170311941.db2.gz AJHVMHVPGHXSRV-UHFFFAOYSA-N 1 0 270.354 0.307 50 0 CCAARO COCCCNC(=O)NC(=O)C[NH+]1CCCCCC1 ZINC000008036843 170315662 /nfs/dbraw/zinc/31/56/62/170315662.db2.gz IZKODAHSBHCIGT-UHFFFAOYSA-N 1 0 271.361 0.725 50 0 CCAARO CCC[NH+]1CCN(C(=O)[C@@H]2CC(=O)N(C3CC3)C2)CC1 ZINC000048654116 411661656 /nfs/dbraw/zinc/66/16/56/411661656.db2.gz UGXAQCPRSXFQPE-GFCCVEGCSA-N 1 0 279.384 0.552 50 0 CCAARO CCC[N@H+](CCO)CC(=O)N[C@H](C(=O)OC)[C@@H](C)CC ZINC000049856947 411677903 /nfs/dbraw/zinc/67/79/03/411677903.db2.gz NTBXNJVQSDTMML-AAEUAGOBSA-N 1 0 288.388 0.395 50 0 CCAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)[C@H]1CC(=O)N(C2CC2)C1 ZINC000108061792 411699949 /nfs/dbraw/zinc/69/99/49/411699949.db2.gz UKPMIGCMXAYJQD-STQMWFEESA-N 1 0 293.411 0.988 50 0 CCAARO Nc1nc(CCCNC(=O)[C@H]2C=CC[NH2+]2)cs1 ZINC000534661892 411829243 /nfs/dbraw/zinc/82/92/43/411829243.db2.gz GSQCHFBYBPDUED-SECBINFHSA-N 1 0 252.343 0.302 50 0 CCAARO C[C@H](NC(=O)c1ccc(CC[NH3+])cc1)c1nc(N)n[nH]1 ZINC000584888767 411834275 /nfs/dbraw/zinc/83/42/75/411834275.db2.gz DATVSALRNMMSCI-QMMMGPOBSA-N 1 0 274.328 0.379 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)Cc1sc(N)nc1C ZINC000584892324 411834921 /nfs/dbraw/zinc/83/49/21/411834921.db2.gz PZVGRLQXJAINHN-UWVGGRQHSA-N 1 0 298.412 0.412 50 0 CCAARO CC(=O)c1c(C)cn(C[C@H](O)CN2CC[NH2+]CC2)c1C ZINC000019735643 170849724 /nfs/dbraw/zinc/84/97/24/170849724.db2.gz XMPPMSGGOHTOEN-CQSZACIVSA-N 1 0 279.384 0.574 50 0 CCAARO COc1ccc(CCNC(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000020434047 171198835 /nfs/dbraw/zinc/19/88/35/171198835.db2.gz FZXKMPZWKPOHBQ-WCQYABFASA-N 1 0 264.325 0.077 50 0 CCAARO CN1CCN(C(=O)C(=O)Nc2cccc3ncccc32)CC1 ZINC000020647643 171268790 /nfs/dbraw/zinc/26/87/90/171268790.db2.gz PDEBBHZIHAWPNB-UHFFFAOYSA-N 1 0 298.346 0.947 50 0 CCAARO COc1cccc(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)c1 ZINC000020778901 171272056 /nfs/dbraw/zinc/27/20/56/171272056.db2.gz BEBMOHFHWHOZRL-HOTGVXAUSA-N 1 0 292.379 0.573 50 0 CCAARO C[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)c1ccc(F)c(F)c1 ZINC000037015106 172874525 /nfs/dbraw/zinc/87/45/25/172874525.db2.gz OOYOBXMUKVWPIW-QOSJWCAFSA-N 1 0 270.279 0.865 50 0 CCAARO Cn1cc(CCC(=O)N2CCO[C@@H]3CC[N@H+](C)C[C@@H]32)cn1 ZINC000285658139 196357149 /nfs/dbraw/zinc/35/71/49/196357149.db2.gz GHYJHWLNQUOLNP-UONOGXRCSA-N 1 0 292.383 0.284 50 0 CCAARO CC(C)[C@@H](O)C[N@@H+]1CCC[C@H]1c1nc(=N)n(C)[nH]1 ZINC000660470192 414344525 /nfs/dbraw/zinc/34/45/25/414344525.db2.gz MXOFWIYNGQSPSI-UWVGGRQHSA-N 1 0 253.350 0.381 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2snnc2C)CC1 ZINC000038582807 174148724 /nfs/dbraw/zinc/14/87/24/174148724.db2.gz UTDXVTMLCZZDSS-UHFFFAOYSA-N 1 0 298.412 0.935 50 0 CCAARO O[C@H](COc1ccccc1)C[NH+]1CCC(O)CC1 ZINC000040459079 174269036 /nfs/dbraw/zinc/26/90/36/174269036.db2.gz NRULFSJWDKWYNO-ZDUSSCGKSA-N 1 0 251.326 0.883 50 0 CCAARO C[C@@H]1C[NH+](CCCNC(=O)c2cnccn2)C[C@@H](C)O1 ZINC000040511963 174304907 /nfs/dbraw/zinc/30/49/07/174304907.db2.gz XKAAUIIYSXFNFF-VXGBXAGGSA-N 1 0 278.356 0.706 50 0 CCAARO CN(C[C@@H]1COc2ccccc2O1)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040833725 174416287 /nfs/dbraw/zinc/41/62/87/174416287.db2.gz LHCBSTUXTFXFJA-QJPTWQEYSA-N 1 0 292.335 0.008 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1cc(F)ccc1C ZINC000062666686 175671184 /nfs/dbraw/zinc/67/11/84/175671184.db2.gz ZHJZFRHGNNFMHZ-NEPJUHHUSA-N 1 0 252.289 0.851 50 0 CCAARO CC(C)OC[C@@H](O)CN1CCN(CC[NH+]2CCCC2)CC1 ZINC000071279495 176108399 /nfs/dbraw/zinc/10/83/99/176108399.db2.gz QZHSIIXTBFCYMX-INIZCTEOSA-N 1 0 299.459 0.486 50 0 CCAARO COCC1(NC(=O)C[C@@H]2C[NH2+]CCO2)CCCC1 ZINC000071715247 176249473 /nfs/dbraw/zinc/24/94/73/176249473.db2.gz VBRGGCJVDZXJES-LLVKDONJSA-N 1 0 256.346 0.440 50 0 CCAARO CO[C@H]1CN(C(=O)CCc2c(C)n[nH]c2C)CC[C@H]1[NH3+] ZINC000071730389 176256013 /nfs/dbraw/zinc/25/60/13/176256013.db2.gz ZVROZNUODANORI-OLZOCXBDSA-N 1 0 280.372 0.534 50 0 CCAARO CO[C@H]1CN(C(=O)c2cccc3c2OCC3)CC[C@H]1[NH3+] ZINC000071760939 176261357 /nfs/dbraw/zinc/26/13/57/176261357.db2.gz MRMKZECRPAQZAC-OLZOCXBDSA-N 1 0 276.336 0.810 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)NCc2ccco2)C[C@@H]1C ZINC000071864221 176280728 /nfs/dbraw/zinc/28/07/28/176280728.db2.gz QLPLLPJEVCLDEY-QWHCGFSZSA-N 1 0 295.383 0.283 50 0 CCAARO CC(C)CS(=O)(=O)N(C)CCCN1CC[NH+](C)CC1 ZINC000071920983 176300698 /nfs/dbraw/zinc/30/06/98/176300698.db2.gz SVTHJPZCEWLJNH-UHFFFAOYSA-N 1 0 291.461 0.542 50 0 CCAARO O=C(NC[C@H]1C[NH2+]CCOC1)NC1CCCCC1 ZINC000072135194 176322157 /nfs/dbraw/zinc/32/21/57/176322157.db2.gz YUPCYYUZAHLKKK-LLVKDONJSA-N 1 0 255.362 0.854 50 0 CCAARO CCc1nnc(CNC(=O)C[C@@H]2COCC[NH2+]2)s1 ZINC000072135445 176322244 /nfs/dbraw/zinc/32/22/44/176322244.db2.gz XWHSXZRCCDHBQL-MRVPVSSYSA-N 1 0 270.358 0.095 50 0 CCAARO c1nncn1C1CCN(Cc2cc3n(n2)CC[NH2+]C3)CC1 ZINC000072146888 176325621 /nfs/dbraw/zinc/32/56/21/176325621.db2.gz OOQBAKLLJGZQOY-UHFFFAOYSA-N 1 0 287.371 0.415 50 0 CCAARO O=C(C[C@@H]1COCC[NH2+]1)NCc1cnc2c(c1)CCC2 ZINC000072157435 176329522 /nfs/dbraw/zinc/32/95/22/176329522.db2.gz ZLRWBECTNXTPDV-CYBMUJFWSA-N 1 0 275.352 0.565 50 0 CCAARO O=C(CCc1ccccn1)NC[C@@]1(O)CCC[NH2+]CC1 ZINC000072162667 176329926 /nfs/dbraw/zinc/32/99/26/176329926.db2.gz IJFHECFKIRFYCW-OAHLLOKOSA-N 1 0 277.368 0.635 50 0 CCAARO [NH3+][C@H]1CCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 ZINC000076406669 177019577 /nfs/dbraw/zinc/01/95/77/177019577.db2.gz KYIHZOJOZLVYDR-QMMMGPOBSA-N 1 0 270.310 0.137 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cnn(C(C)C)c1 ZINC000077486575 177273505 /nfs/dbraw/zinc/27/35/05/177273505.db2.gz QJKWHMDFRBRNDS-STQMWFEESA-N 1 0 280.372 0.913 50 0 CCAARO COc1cccc(CCCN2CC[NH2+]C[C@H]2CO)c1 ZINC000685943430 545871302 /nfs/dbraw/zinc/87/13/02/545871302.db2.gz ONSUFYILCHFVDZ-AWEZNQCLSA-N 1 0 264.369 0.894 50 0 CCAARO CS(=O)(=O)CC1(C[NH2+]Cc2cccnc2)CC1 ZINC000083984560 544489093 /nfs/dbraw/zinc/48/90/93/544489093.db2.gz XTDFSSFLCJWZFA-UHFFFAOYSA-N 1 0 254.355 0.996 50 0 CCAARO CN1CCC[N@H+](CCC(=O)N2CC(C)(C)[C@@](C)(O)C2)CC1 ZINC000091643268 544527922 /nfs/dbraw/zinc/52/79/22/544527922.db2.gz VWLFLEHPJNRGDA-INIZCTEOSA-N 1 0 297.443 0.633 50 0 CCAARO O=C(CCc1ccncn1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000192350106 544799762 /nfs/dbraw/zinc/79/97/62/544799762.db2.gz QIETXWGGPCLWLB-ZDUSSCGKSA-N 1 0 260.341 0.716 50 0 CCAARO C[C@H]1CCCC[N@@H+]1C1CN(C(=O)NCc2nc(N)n[nH]2)C1 ZINC000534672997 420412026 /nfs/dbraw/zinc/41/20/26/420412026.db2.gz BMGLSABSHYGZDS-VIFPVBQESA-N 1 0 293.375 0.155 50 0 CCAARO NC(=O)C1CC[NH+](CCc2nc([C@@H]3CCOC3)no2)CC1 ZINC000096150459 260563255 /nfs/dbraw/zinc/56/32/55/260563255.db2.gz OODJOMSBEXWFBN-LLVKDONJSA-N 1 0 294.355 0.313 50 0 CCAARO O=C1Nc2ccccc2NC12CC[NH+](CCO)CC2 ZINC000085532996 275026100 /nfs/dbraw/zinc/02/61/00/275026100.db2.gz JHDSEJCQTYTZIT-UHFFFAOYSA-N 1 0 261.325 0.878 50 0 CCAARO CC(=O)N1CC[C@H](C(=O)N2CCC[C@H](C)[C@@H]2C[NH3+])C1 ZINC000237708280 275466537 /nfs/dbraw/zinc/46/65/37/275466537.db2.gz QRKKVDLIPYYAPK-DRZSPHRISA-N 1 0 267.373 0.441 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)C1Cc2ccccc2C1 ZINC000067909724 277010089 /nfs/dbraw/zinc/01/00/89/277010089.db2.gz XTHZDVDBFOSNCR-KGLIPLIRSA-N 1 0 287.363 0.076 50 0 CCAARO CN1CCc2ncnc(N3CC[N@@H+]4CCC[C@H]4C3)c2C1 ZINC000247961243 277190079 /nfs/dbraw/zinc/19/00/79/277190079.db2.gz DXEKTKJRWFIRRR-LBPRGKRZSA-N 1 0 273.384 0.749 50 0 CCAARO CCN(C[C@H]1CCC[NH2+]C1)[C@H]1CCS(=O)(=O)C1 ZINC000261542239 279230576 /nfs/dbraw/zinc/23/05/76/279230576.db2.gz OCLDYOOVPYGQBX-RYUDHWBXSA-N 1 0 260.403 0.495 50 0 CCAARO [NH3+][C@@H]1CCCN(c2nc(=O)c3sccc3[nH]2)C1 ZINC000057346509 279670727 /nfs/dbraw/zinc/67/07/27/279670727.db2.gz IXINRPHYUKVKRY-SSDOTTSWSA-N 1 0 250.327 0.912 50 0 CCAARO CC[C@@H]([NH3+])C(=O)N1CCC[C@@H](Cn2ccnn2)C1 ZINC000152911039 280164066 /nfs/dbraw/zinc/16/40/66/280164066.db2.gz LUVHHPRUENYUPY-GHMZBOCLSA-N 1 0 251.334 0.254 50 0 CCAARO Cc1c(C(=O)N2CCC[C@@H](C)[C@@H]2C[NH3+])cnn1C ZINC000070175971 280205864 /nfs/dbraw/zinc/20/58/64/280205864.db2.gz HHZQUXRIWGLYHS-SKDRFNHKSA-N 1 0 250.346 0.928 50 0 CCAARO Cc1ccn2ncc(C(=O)N3CC[NH2+]C[C@@H]3C)c2n1 ZINC000126153358 281442694 /nfs/dbraw/zinc/44/26/94/281442694.db2.gz OILGIGCGURKGFM-JTQLQIEISA-N 1 0 259.313 0.472 50 0 CCAARO Cc1ncc(C(=O)N2C[C@@H]3CC[C@@H]([NH3+])[C@@H]3C2)c(C)n1 ZINC000186924211 293577547 /nfs/dbraw/zinc/57/75/47/293577547.db2.gz YDBACHGWTLHNPC-CYZMBNFOSA-N 1 0 260.341 0.903 50 0 CCAARO Cc1cc(C)n(CC[NH2+][C@@H](C)CN2CCOCC2)c(=O)n1 ZINC000067514713 301239458 /nfs/dbraw/zinc/23/94/58/301239458.db2.gz DRAPGPNURGPHNE-ZDUSSCGKSA-N 1 0 294.399 0.170 50 0 CCAARO CCOCC(=O)NCC[C@@H](C)[NH+]1CCN(C)CC1 ZINC000534577722 328310752 /nfs/dbraw/zinc/31/07/52/328310752.db2.gz HQZHRGZLVIJNSL-GFCCVEGCSA-N 1 0 257.378 0.165 50 0 CCAARO O=C([C@@H]1CCC[NH2+]C1)N1CCC2(COC(=O)O2)CC1 ZINC000534645903 328331111 /nfs/dbraw/zinc/33/11/11/328331111.db2.gz UASAZDIQDLMEIS-SNVBAGLBSA-N 1 0 268.313 0.514 50 0 CCAARO CCc1nc(S(=O)(=O)N2CCC[C@]3(CC[NH2+]C3)C2)c[nH]1 ZINC000534653065 328338211 /nfs/dbraw/zinc/33/82/11/328338211.db2.gz PTPOQBVDMTXIGC-CYBMUJFWSA-N 1 0 298.412 0.736 50 0 CCAARO CN(CC(=O)NC[C@@H]1CCCCO1)C1CC[NH2+]CC1 ZINC000534659589 328342207 /nfs/dbraw/zinc/34/22/07/328342207.db2.gz OMCJGVRXQTYDPA-ZDUSSCGKSA-N 1 0 269.389 0.356 50 0 CCAARO Cc1cc(C)n(CCCC(=O)NC[C@@H]2C[NH2+]CCO2)n1 ZINC000534648012 328343270 /nfs/dbraw/zinc/34/32/70/328343270.db2.gz XDVJAWAFXFDJCG-ZDUSSCGKSA-N 1 0 280.372 0.385 50 0 CCAARO [NH3+][C@H]1[C@@H]2CC[C@H]1CN(C(=O)Cc1ccc(CO)cc1)C2 ZINC000534655221 328339583 /nfs/dbraw/zinc/33/95/83/328339583.db2.gz QUXMXXXCGAOPNA-FOLVSLTJSA-N 1 0 274.364 0.917 50 0 CCAARO Cc1csc(CC[NH2+][C@@H](C)CN(C)CCO)n1 ZINC000534669311 328346744 /nfs/dbraw/zinc/34/67/44/328346744.db2.gz UOPMNRJWFMWIJP-JTQLQIEISA-N 1 0 257.403 0.896 50 0 CCAARO CC(C)n1nnnc1C[NH2+][C@@H]1CCCC[C@H]1C(N)=O ZINC000130806604 329527944 /nfs/dbraw/zinc/52/79/44/329527944.db2.gz CQRAMWGGHZEJTC-NXEZZACHSA-N 1 0 266.349 0.388 50 0 CCAARO CC(C)(C)c1csc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)n1 ZINC000236624039 519080799 /nfs/dbraw/zinc/08/07/99/519080799.db2.gz UDMDSLSWRJDNRD-BDAKNGLRSA-N 1 0 283.397 0.780 50 0 CCAARO O=C(CSC1=[NH+][C@@H]2CCCC[C@H]2N1)N1CCOCC1 ZINC000002812168 534648698 /nfs/dbraw/zinc/64/86/98/534648698.db2.gz YKWHALHXTMWCPC-GHMZBOCLSA-N 1 0 283.397 0.849 50 0 CCAARO C[C@@H]1CCCN(C(=O)Cc2cnn(C)c2)[C@@H]1C[NH3+] ZINC000156616533 524195653 /nfs/dbraw/zinc/19/56/53/524195653.db2.gz PHPBHIHDZKUSKR-ZYHUDNBSSA-N 1 0 250.346 0.548 50 0 CCAARO CCCCNC(=O)[C@H](C)[N@H+]1CCC(=O)N(C)CC1 ZINC000585094430 545102641 /nfs/dbraw/zinc/10/26/41/545102641.db2.gz AOIICOMSXPRXOR-NSHDSACASA-N 1 0 255.362 0.455 50 0 CCAARO CC[NH+](CC)CCNC(=O)c1nc(C2CC2)nn1C ZINC000454153220 528137313 /nfs/dbraw/zinc/13/73/13/528137313.db2.gz IQSVIKVEFWYGDN-UHFFFAOYSA-N 1 0 265.361 0.764 50 0 CCAARO CN(C[C@H]1CC[N@H+](C)C1(C)C)c1cncc(C(N)=O)n1 ZINC000670446548 545235592 /nfs/dbraw/zinc/23/55/92/545235592.db2.gz LWRYBCBXHCUDHA-SNVBAGLBSA-N 1 0 277.372 0.742 50 0 CCAARO CCC1=NO[C@H](C[NH+]2CCC3(CC2)CN(C)C(=O)CO3)C1 ZINC000670437018 545234945 /nfs/dbraw/zinc/23/49/45/545234945.db2.gz DRXACVOMHSCYIK-ZDUSSCGKSA-N 1 0 295.383 0.865 50 0 CCAARO Cn1nccc1C[N@@H+]1CCC[C@H](c2nnc(CO)n2C)C1 ZINC000670439023 545235008 /nfs/dbraw/zinc/23/50/08/545235008.db2.gz CGYBAYHMNGIAOS-NSHDSACASA-N 1 0 290.371 0.421 50 0 CCAARO CC(=O)NCCCC(=O)N1C[C@H]2CCC[C@@H](C1)[N@H+](C)C2 ZINC000670460963 545236637 /nfs/dbraw/zinc/23/66/37/545236637.db2.gz FZBOSJRPGGLOIA-KBPBESRZSA-N 1 0 281.400 0.845 50 0 CCAARO CC(C)(C[NH2+]CCSc1c[nH]nn1)N1CCOCC1 ZINC000952981546 614110624 /nfs/dbraw/zinc/11/06/24/614110624.db2.gz NCLKRWWYMFRSBV-UHFFFAOYSA-N 1 0 285.417 0.597 50 0 CCAARO COc1ccc(OCCOCCNCC[NH3+])cc1 ZINC000022034199 624664623 /nfs/dbraw/zinc/66/46/23/624664623.db2.gz FVBPEYVITVXGNV-UHFFFAOYSA-N 1 0 254.330 0.639 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@@H](C(=O)NCC[C@@H]2CCCOC2)C1 ZINC000952976402 639085058 /nfs/dbraw/zinc/08/50/58/639085058.db2.gz KHLIROVKJHMKPY-QWHCGFSZSA-N 1 0 297.399 0.117 50 0 CCAARO C[C@@H](C[NH+]1CCCCC1)NC(=O)Cc1cc[nH]n1 ZINC000121143577 639645513 /nfs/dbraw/zinc/64/55/13/639645513.db2.gz AKYUIMFIWOOPNP-NSHDSACASA-N 1 0 250.346 0.943 50 0 CCAARO CO[C@H]1CN(C(=O)C[NH+]2CCCCCC2)C[C@@H]1O ZINC000952968062 649612922 /nfs/dbraw/zinc/61/29/22/649612922.db2.gz AHYWRMKVTHEQFB-RYUDHWBXSA-N 1 0 256.346 0.081 50 0 CCAARO CC(C)[N@H+](C)CCNC(=O)/C=C/c1cnc(N)nc1 ZINC000952973564 649613748 /nfs/dbraw/zinc/61/37/48/649613748.db2.gz OOCQCWKMEKYBNK-SNAWJCMRSA-N 1 0 263.345 0.528 50 0 CCAARO Cc1nc([C@H]([NH3+])C2(O)CN(C(=O)OC(C)(C)C)C2)cn1C ZINC000958527818 649810433 /nfs/dbraw/zinc/81/04/33/649810433.db2.gz FGSNAEXXGAHDIP-NSHDSACASA-N 1 0 296.371 0.710 50 0 CCAARO CC(C)Cc1cc(C(=O)N2C[C@H]3C[NH2+]C[C@H]3C2)[nH]n1 ZINC000195249230 811774522 /nfs/dbraw/zinc/77/45/22/811774522.db2.gz VDFPEOGXJYOCON-PHIMTYICSA-N 1 0 262.357 0.900 50 0 CCAARO CS(=O)(=O)N(CC[NH+]1CCCCC1)C1CCOCC1 ZINC000675020618 811836619 /nfs/dbraw/zinc/83/66/19/811836619.db2.gz SZNLTRNYFORCGJ-UHFFFAOYSA-N 1 0 290.429 0.913 50 0 CCAARO CC(C)(C)OC(=O)N1CC(C[N@@H+]2CC[C@H](C(N)=O)C2)C1 ZINC000585079877 812621662 /nfs/dbraw/zinc/62/16/62/812621662.db2.gz XFBVDFWCXQKTJB-NSHDSACASA-N 1 0 283.372 0.661 50 0 CCAARO Cc1ccn2c(nnc2C(=O)NCC[C@H]2CCC[N@H+]2C)n1 ZINC000426428848 812798928 /nfs/dbraw/zinc/79/89/28/812798928.db2.gz GBYFIWURQZIRKQ-LLVKDONJSA-N 1 0 288.355 0.647 50 0 CCAARO Cc1csc(CN2CCC[C@H]([NH2+]CCO)C2)n1 ZINC000708554940 819788977 /nfs/dbraw/zinc/78/89/77/819788977.db2.gz KXILLTAHYFBOCV-NSHDSACASA-N 1 0 255.387 0.998 50 0 CCAARO CC(C)CS(=O)(=O)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000821387341 821463487 /nfs/dbraw/zinc/46/34/87/821463487.db2.gz YXUQKRBSQYPIIS-STQMWFEESA-N 1 0 290.429 0.503 50 0 CCAARO CCOC(=O)N1CC[C@H]([NH2+]CC2(CO)CCOCC2)C1 ZINC000823241561 821511049 /nfs/dbraw/zinc/51/10/49/821511049.db2.gz OPSBKGZOCXQKJK-LBPRGKRZSA-N 1 0 286.372 0.596 50 0 CCAARO C[NH+](C)C[C@@H]1COCCN(CC(C)(C)N2CCOCC2)C1 ZINC000823690217 821531506 /nfs/dbraw/zinc/53/15/06/821531506.db2.gz PJCGXFUDNJIOFE-HNNXBMFYSA-N 1 0 299.459 0.607 50 0 CCAARO CNC(=O)C[C@H]1CC[N@H+](CCn2cnnc2C)C1 ZINC000823821097 821540004 /nfs/dbraw/zinc/54/00/04/821540004.db2.gz TWKCCOYMHNFZOI-LLVKDONJSA-N 1 0 251.334 0.045 50 0 CCAARO CNC(=O)C[C@@H]1CC[N@H+](CCn2cnnc2C)C1 ZINC000823821098 821540253 /nfs/dbraw/zinc/54/02/53/821540253.db2.gz TWKCCOYMHNFZOI-NSHDSACASA-N 1 0 251.334 0.045 50 0 CCAARO C[C@@H]1C[N@@H+](CCC(=O)N(C)Cc2nncn2C)C[C@H](C)O1 ZINC000825012134 821643785 /nfs/dbraw/zinc/64/37/85/821643785.db2.gz SOSPYCFZJJIXRM-TXEJJXNPSA-N 1 0 295.387 0.273 50 0 CCAARO NC(=O)c1cccnc1NCCC[N@@H+]1CCC[C@H](O)C1 ZINC000828627418 821790593 /nfs/dbraw/zinc/79/05/93/821790593.db2.gz SYUGREWBRCAWCT-NSHDSACASA-N 1 0 278.356 0.439 50 0 CCAARO C[C@H](CS(C)(=O)=O)N1CCC(CO)(C[NH+](C)C)CC1 ZINC000828690367 821806950 /nfs/dbraw/zinc/80/69/50/821806950.db2.gz YAGOZFLAZFIULJ-GFCCVEGCSA-N 1 0 292.445 0.056 50 0 CCAARO CCOCC(=O)N1CCC(CCOC)([NH+](C)C)CC1 ZINC000581805075 822279902 /nfs/dbraw/zinc/27/99/02/822279902.db2.gz SBGHNYJCEMEKRR-UHFFFAOYSA-N 1 0 272.389 0.982 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CCC(=O)NCCS(C)(=O)=O ZINC000065454478 822338980 /nfs/dbraw/zinc/33/89/80/822338980.db2.gz FNRYQLMMQIIWIE-NSHDSACASA-N 1 0 276.402 0.412 50 0 CCAARO CC(C)(C)OC(=O)N1CC(C[N@@H+]2CC[C@@H](C(N)=O)C2)C1 ZINC000585079876 839578195 /nfs/dbraw/zinc/57/81/95/839578195.db2.gz XFBVDFWCXQKTJB-LLVKDONJSA-N 1 0 283.372 0.661 50 0 CCAARO C[N@H+](CCCO)C[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 ZINC000585090659 839596052 /nfs/dbraw/zinc/59/60/52/839596052.db2.gz LCELWRZGVHUOPZ-AWEZNQCLSA-N 1 0 288.388 0.673 50 0 CCAARO O=C(N1CCC(O)CC1)[C@]12C[NH2+]C[C@@H]1CCCC2 ZINC000715499114 841357502 /nfs/dbraw/zinc/35/75/02/841357502.db2.gz VPUXTTGEUYFFEL-SMDDNHRTSA-N 1 0 252.358 0.750 50 0 CCAARO CN(C)C(=O)C[N@@H+]1CCC[C@@H](CNC(=O)c2ccoc2)C1 ZINC000952869742 841573079 /nfs/dbraw/zinc/57/30/79/841573079.db2.gz NWRDRHLODXEAFN-LBPRGKRZSA-N 1 0 293.367 0.810 50 0 CCAARO C[C@@H](CN1CCOCC1)[N@H+](C)Cc1cccnc1N ZINC000952882737 841587649 /nfs/dbraw/zinc/58/76/49/841587649.db2.gz KJWXTSGLCAIMDH-LBPRGKRZSA-N 1 0 264.373 0.816 50 0 CCAARO CCc1nc(S(=O)(=O)N2CC[C@H](C[NH+](C)C)C2)c[nH]1 ZINC000688587502 849184353 /nfs/dbraw/zinc/18/43/53/849184353.db2.gz PZRHFKIWFBSMEP-SNVBAGLBSA-N 1 0 286.401 0.544 50 0 CCAARO COc1cccn(CC(=O)N2CCCC[C@@H]2C[NH3+])c1=O ZINC000095504532 185000851 /nfs/dbraw/zinc/00/08/51/185000851.db2.gz XOESVISLTWDYRV-LLVKDONJSA-N 1 0 279.340 0.197 50 0 CCAARO Cc1ncc(C[n+]2csc(CCO)c2)c(N)n1 ZINC000095630521 185016934 /nfs/dbraw/zinc/01/69/34/185016934.db2.gz PSSRDBFJQOWGHA-UHFFFAOYSA-N 1 0 251.335 0.299 50 0 CCAARO CNC(=O)c1ccc(/C=C/C(=O)N2CC[NH2+]C[C@H]2C)cc1 ZINC000124927175 187161738 /nfs/dbraw/zinc/16/17/38/187161738.db2.gz ZLTCFXSNYLDAPA-FZKGZDJFSA-N 1 0 287.363 0.880 50 0 CCAARO CC(C)OCCS(=O)(=O)NCC1([NH3+])CCCCC1 ZINC000093666800 349548948 /nfs/dbraw/zinc/54/89/48/349548948.db2.gz JEIUUYBPRTYFQZ-UHFFFAOYSA-N 1 0 278.418 0.992 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000125215063 187174927 /nfs/dbraw/zinc/17/49/27/187174927.db2.gz PTQMUNLVHZBCSW-BDAKNGLRSA-N 1 0 293.289 0.218 50 0 CCAARO C[NH2+]CCCNC(=O)c1ccccc1-c1nc[nH]n1 ZINC000096148286 185106228 /nfs/dbraw/zinc/10/62/28/185106228.db2.gz BAOVZGSBUFQLAL-UHFFFAOYSA-N 1 0 259.313 0.811 50 0 CCAARO CC(C)(C(N)=S)N1CC[NH+](C(C)(C)C(N)=S)CC1 ZINC000095215258 349596772 /nfs/dbraw/zinc/59/67/72/349596772.db2.gz BUIYCFDLNJAYDB-UHFFFAOYSA-N 1 0 288.486 0.733 50 0 CCAARO [NH3+][C@H]1CN(C(=O)c2ccc3n[nH]nc3c2)C[C@@H]1C1CC1 ZINC000095390636 349606983 /nfs/dbraw/zinc/60/69/83/349606983.db2.gz KRRWDQGGUUELEK-MNOVXSKESA-N 1 0 271.324 0.767 50 0 CCAARO CCOC[C@@H](O)C[N@@H+]1CC[C@H](N(C)Cc2noc(C)n2)C1 ZINC000095402646 349608262 /nfs/dbraw/zinc/60/82/62/349608262.db2.gz KUPNMBZJRZGVQV-STQMWFEESA-N 1 0 298.387 0.282 50 0 CCAARO CCOCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 ZINC000095400898 349608422 /nfs/dbraw/zinc/60/84/22/349608422.db2.gz RVBLTJCFOUXUHG-STQMWFEESA-N 1 0 290.429 0.264 50 0 CCAARO C[C@@H](C(=O)NCc1nccc(N)n1)[NH+]1[C@H](C)CC[C@H]1C ZINC000095429579 349609940 /nfs/dbraw/zinc/60/99/40/349609940.db2.gz WGDQIFLXZBBUOY-MXWKQRLJSA-N 1 0 277.372 0.936 50 0 CCAARO CC(C)[NH+]1CCC(CC(=O)NCc2cc(=O)[nH]cn2)CC1 ZINC000095503573 349615662 /nfs/dbraw/zinc/61/56/62/349615662.db2.gz IJPSHRCOGPMWPV-UHFFFAOYSA-N 1 0 292.383 0.897 50 0 CCAARO O=C(c1ccc[nH]1)N1CC[N@@H+](C2CCOCC2)C[C@@H](O)C1 ZINC000097076434 349626031 /nfs/dbraw/zinc/62/60/31/349626031.db2.gz JMBFQXXPPNGWOL-CYBMUJFWSA-N 1 0 293.367 0.312 50 0 CCAARO NC(=O)[C@H]1CN(C(=O)CC2([NH3+])CCC2)c2ccccc21 ZINC000097019822 185152692 /nfs/dbraw/zinc/15/26/92/185152692.db2.gz QPXWPJJNSFOJEE-NSHDSACASA-N 1 0 273.336 0.874 50 0 CCAARO O=C(NC[C@H]1CCC[NH2+]1)c1ccc(-n2cnnc2)nc1 ZINC000097413251 349640536 /nfs/dbraw/zinc/64/05/36/349640536.db2.gz IDSDUJNKZXNRBT-LLVKDONJSA-N 1 0 272.312 0.144 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1cnc(-c2cnn(C)c2)s1 ZINC000125971534 187207684 /nfs/dbraw/zinc/20/76/84/187207684.db2.gz XYCBYLPUYGJOSB-VIFPVBQESA-N 1 0 291.380 0.978 50 0 CCAARO CC(C)[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)C[C@H]2CCOC2)C1 ZINC000107059083 349736052 /nfs/dbraw/zinc/73/60/52/349736052.db2.gz HZVFQAKSKXOIBO-AGIUHOORSA-N 1 0 290.429 0.671 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@@H+]1CCCC[C@@H]1Cn1cccn1 ZINC000106786998 349732460 /nfs/dbraw/zinc/73/24/60/349732460.db2.gz MDMPEJCURGNABH-HUUCEWRRSA-N 1 0 289.383 0.995 50 0 CCAARO CCc1nnc2ccc(N3CCO[C@H](C[NH+](C)C)C3)nn21 ZINC000109321055 349753943 /nfs/dbraw/zinc/75/39/43/349753943.db2.gz SWMQPQHUVPQXGX-LLVKDONJSA-N 1 0 290.371 0.454 50 0 CCAARO CCc1c(C)cc(C(=O)NC[C@H](C)[NH3+])c(=O)n1C ZINC000097674310 185650145 /nfs/dbraw/zinc/65/01/45/185650145.db2.gz YZEKKUDVYRSJNM-VIFPVBQESA-N 1 0 251.330 0.333 50 0 CCAARO O=C(C[C@@H]1CC[NH2+]C1)NCCNC(=O)c1ccc(F)cc1 ZINC000128486993 187373203 /nfs/dbraw/zinc/37/32/03/187373203.db2.gz HIRLPGYKQOXVDW-NSHDSACASA-N 1 0 293.342 0.671 50 0 CCAARO CN(C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1)[C@@H]1CC[NH2+]C1 ZINC000179111157 136885118 /nfs/dbraw/zinc/88/51/18/136885118.db2.gz IVDDUKNONNUTPU-RKDXNWHRSA-N 1 0 293.289 0.218 50 0 CCAARO CN(C(=O)CN1CC[C@](C)(C[NH3+])C1)c1nccs1 ZINC000261921373 137026001 /nfs/dbraw/zinc/02/60/01/137026001.db2.gz YSGWQWIMYVILAR-GFCCVEGCSA-N 1 0 268.386 0.777 50 0 CCAARO NN=c1nc(Nc2ccccc2)[nH]c(N2CCOCC2)n1 ZINC000001029820 347952482 /nfs/dbraw/zinc/95/24/82/347952482.db2.gz YDTLHKWHMIBBOM-UHFFFAOYSA-N 1 0 287.327 0.737 50 0 CCAARO COc1ccc(COC[C@H](O)C[NH2+]CCO)cc1 ZINC000002661362 347970480 /nfs/dbraw/zinc/97/04/80/347970480.db2.gz CTKXHDUKHYQUCX-GFCCVEGCSA-N 1 0 255.314 0.155 50 0 CCAARO Cc1ccc(CNC(=O)C[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000002643574 347970831 /nfs/dbraw/zinc/97/08/31/347970831.db2.gz GXRWXOLSVJGOJA-UHFFFAOYSA-N 1 0 289.379 0.809 50 0 CCAARO Nc1cc(N)[nH+]c(SCC(=O)Nc2ncccn2)n1 ZINC000002769120 347972344 /nfs/dbraw/zinc/97/23/44/347972344.db2.gz CAOYNGRNPWJVSN-UHFFFAOYSA-N 1 0 277.313 0.162 50 0 CCAARO COc1ccc(CC[NH2+][C@H]2CC(=O)N(C)C2=O)cc1OC ZINC000002876098 347974902 /nfs/dbraw/zinc/97/49/02/347974902.db2.gz DMPHMEINIASPIX-NSHDSACASA-N 1 0 292.335 0.593 50 0 CCAARO COc1ccc(CN2CC[N@H+](C)[C@@H](CCO)C2)cc1O ZINC000019637305 348066075 /nfs/dbraw/zinc/06/60/75/348066075.db2.gz XHPQTUPUOZMRAB-ZDUSSCGKSA-N 1 0 280.368 0.899 50 0 CCAARO [NH3+]CCCN1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000019852839 348071837 /nfs/dbraw/zinc/07/18/37/348071837.db2.gz AVPJLKZGMWXENP-UHFFFAOYSA-N 1 0 277.368 0.882 50 0 CCAARO c1ccc(C[NH+]2CCN(c3ccc4nnnn4n3)CC2)cc1 ZINC000014068181 348032039 /nfs/dbraw/zinc/03/20/39/348032039.db2.gz HVPRIYSBPYSPIM-UHFFFAOYSA-N 1 0 295.350 0.842 50 0 CCAARO CC1C[C@](O)(c2ccccc2)[C@H](N2CCOCC2)[N+]1=O ZINC000019324498 348059630 /nfs/dbraw/zinc/05/96/30/348059630.db2.gz FEGKNQQSTLDZBN-CABCVRRESA-N 1 0 276.336 0.907 50 0 CCAARO O=C(Cn1nnc2ccccc21)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000028233098 348105636 /nfs/dbraw/zinc/10/56/36/348105636.db2.gz UKMMOTKHULYAOF-LBPRGKRZSA-N 1 0 285.351 0.738 50 0 CCAARO CC(C)(C)[N@@H+]1CC[C@H](CNC(=O)c2c[nH]c(=O)[nH]c2=O)C1 ZINC000253537035 352537310 /nfs/dbraw/zinc/53/73/10/352537310.db2.gz UZTKUSANVYDBIL-SECBINFHSA-N 1 0 294.355 0.738 50 0 CCAARO C[NH+]1CCN(CCn2cnc3ccccc3c2=O)CC1 ZINC000032498401 348134438 /nfs/dbraw/zinc/13/44/38/348134438.db2.gz FHOPTMBTXUTOKG-UHFFFAOYSA-N 1 0 272.352 0.644 50 0 CCAARO O=C1C[C@H](N2CC[NH2+]CC2)C(=O)N1c1ccccc1 ZINC000032500259 348134521 /nfs/dbraw/zinc/13/45/21/348134521.db2.gz IBWUPCIAZNDGFK-LBPRGKRZSA-N 1 0 259.309 0.224 50 0 CCAARO C[C@H]1CCCN(C(=O)C[NH+]2CCC(C(N)=O)CC2)C1 ZINC000032758177 348138549 /nfs/dbraw/zinc/13/85/49/348138549.db2.gz IVTTVSUVBAMREX-NSHDSACASA-N 1 0 267.373 0.442 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCN(c2ccccc2F)CC1 ZINC000037746705 348201020 /nfs/dbraw/zinc/20/10/20/348201020.db2.gz QUQRGGZLCSXUPP-YPMHNXCESA-N 1 0 293.342 0.197 50 0 CCAARO C[NH+]1CCN(c2cc(-c3cn[nH]c3)nc(N)n2)CC1 ZINC000040834747 348244275 /nfs/dbraw/zinc/24/42/75/348244275.db2.gz VFVAYAJYQHUFEX-UHFFFAOYSA-N 1 0 259.317 0.201 50 0 CCAARO C[C@H](CNC(=O)Cn1ccccc1=O)[NH+]1CCCC1 ZINC000042508658 348283099 /nfs/dbraw/zinc/28/30/99/348283099.db2.gz VYFFYHHZGSDLAM-GFCCVEGCSA-N 1 0 263.341 0.449 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CC[C@@H](C[NH3+])C2)cc1 ZINC000050246498 348472243 /nfs/dbraw/zinc/47/22/43/348472243.db2.gz HBCZITGMWMUCAH-NSHDSACASA-N 1 0 254.355 0.964 50 0 CCAARO COc1ccccc1S(=O)(=O)NC[C@H]1CCC[NH2+]1 ZINC000053254778 348523508 /nfs/dbraw/zinc/52/35/08/348523508.db2.gz TXRVJNCZYQSTNA-SNVBAGLBSA-N 1 0 270.354 0.726 50 0 CCAARO CC(C)C[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(N)=O ZINC000055145669 348571144 /nfs/dbraw/zinc/57/11/44/348571144.db2.gz FHQWMALYJBMVMD-STQMWFEESA-N 1 0 277.368 0.573 50 0 CCAARO Cc1ccc(C[N@H+](CCCO)C[C@@H](O)CO)s1 ZINC000055182487 348571877 /nfs/dbraw/zinc/57/18/77/348571877.db2.gz JMPLNHUEAAIOIR-LLVKDONJSA-N 1 0 259.371 0.594 50 0 CCAARO COC(=O)c1cccn1C1CC[NH+]([C@@H](C)C(N)=O)CC1 ZINC000058390658 348625922 /nfs/dbraw/zinc/62/59/22/348625922.db2.gz GMKUHAKTALPFAB-JTQLQIEISA-N 1 0 279.340 0.785 50 0 CCAARO C[C@H]1CCCN(C(=O)CC[NH2+]CCCN2CCOCC2)C1 ZINC000065393896 348712728 /nfs/dbraw/zinc/71/27/28/348712728.db2.gz ZHROTJYSDKPBIB-HNNXBMFYSA-N 1 0 297.443 0.947 50 0 CCAARO CCNC(=O)N[C@H](CC(C)C)c1nnc2n1CC[NH2+]CC2 ZINC000067676084 348781282 /nfs/dbraw/zinc/78/12/82/348781282.db2.gz GMNKFXUGPITPKJ-LLVKDONJSA-N 1 0 294.403 0.830 50 0 CCAARO CCn1c(=O)n(CCCCO)nc1[C@H]1CCC[NH2+]C1 ZINC000067697308 348782438 /nfs/dbraw/zinc/78/24/38/348782438.db2.gz TWQGOLNQSSHLHQ-NSHDSACASA-N 1 0 268.361 0.304 50 0 CCAARO Cc1n[nH]c(C)c1CN1C[C@H]([NH3+])C[C@H]1C(=O)NC(C)C ZINC000067802847 348785298 /nfs/dbraw/zinc/78/52/98/348785298.db2.gz IUPSRAWRGYNXJE-YPMHNXCESA-N 1 0 279.388 0.453 50 0 CCAARO CN1CCO[C@@H](C[NH2+]Cc2cccc3c2OCO3)C1 ZINC000069351397 348841980 /nfs/dbraw/zinc/84/19/80/348841980.db2.gz IFUMRHVQIXQVPT-LBPRGKRZSA-N 1 0 264.325 0.836 50 0 CCAARO C[C@H](C(=O)N1CCC[C@H]1[C@@H]1CCC[N@@H+]1C)N1CCOCC1 ZINC000069528828 348850172 /nfs/dbraw/zinc/85/01/72/348850172.db2.gz PDTVFOFNSOUGCV-ILXRZTDVSA-N 1 0 295.427 0.792 50 0 CCAARO CN(Cc1ccsc1)C(=O)C[NH2+]C[C@H]1CN(C)CCO1 ZINC000069617171 348855325 /nfs/dbraw/zinc/85/53/25/348855325.db2.gz TYCIRZMTVHOMOG-ZDUSSCGKSA-N 1 0 297.424 0.627 50 0 CCAARO C[C@@H]1C[C@@H](N2CC[NH+](C[C@H](O)C(C)(C)C)CC2)C(=O)O1 ZINC000069652375 348856808 /nfs/dbraw/zinc/85/68/08/348856808.db2.gz FQAKGBKNALVEGV-UPJWGTAASA-N 1 0 284.400 0.715 50 0 CCAARO Cc1cnn(CC(=O)N2CC[NH+](CC(C)(C)O)CC2)c1 ZINC000069702832 348858171 /nfs/dbraw/zinc/85/81/71/348858171.db2.gz OILUXUOOQNDWJA-UHFFFAOYSA-N 1 0 280.372 0.107 50 0 CCAARO C[C@H]1CCCN(C(=O)C[NH2+][C@@H]2CCc3ncnn3C2)C1 ZINC000069739223 348859891 /nfs/dbraw/zinc/85/98/91/348859891.db2.gz AVTRSNYOZRLPHR-NWDGAFQWSA-N 1 0 277.372 0.441 50 0 CCAARO C[NH+](C)C[C@H]1CN(Cc2cccc(C(N)=O)c2)CCO1 ZINC000069819913 348862720 /nfs/dbraw/zinc/86/27/20/348862720.db2.gz QGWIVMZHXOSFLU-AWEZNQCLSA-N 1 0 277.368 0.548 50 0 CCAARO Cc1cnn(CC[NH2+]Cc2ccc(OCC(N)=O)cc2)c1 ZINC000069896891 348865160 /nfs/dbraw/zinc/86/51/60/348865160.db2.gz GQVSRUSDLMEHIH-UHFFFAOYSA-N 1 0 288.351 0.845 50 0 CCAARO Cn1cc(CCC(=O)N2CC[NH+](CC(C)(C)O)CC2)cn1 ZINC000070018146 348870130 /nfs/dbraw/zinc/87/01/30/348870130.db2.gz VGTIOXJZQBCBLP-UHFFFAOYSA-N 1 0 294.399 0.268 50 0 CCAARO C[C@H]1C[C@H](C)CN(C(=O)C[NH2+]CCn2cccn2)C1 ZINC000072267817 348917548 /nfs/dbraw/zinc/91/75/48/348917548.db2.gz WLKWFAOQCWVCCB-STQMWFEESA-N 1 0 264.373 0.977 50 0 CCAARO O=C(C[NH2+]CCn1cccn1)NCCc1ccc(F)cc1 ZINC000072267836 348917615 /nfs/dbraw/zinc/91/76/15/348917615.db2.gz NQOPOXYNAGCMMK-UHFFFAOYSA-N 1 0 290.342 0.971 50 0 CCAARO C[C@@H](c1ccncc1)N(C)C(=O)C[C@H]1COCC[NH2+]1 ZINC000129034567 187406748 /nfs/dbraw/zinc/40/67/48/187406748.db2.gz PMSWYLBMEQVBCC-AAEUAGOBSA-N 1 0 263.341 0.980 50 0 CCAARO O=[S@@](CC[NH2+][C@@H]1CCc2ncnn2C1)c1ccccc1 ZINC000075603450 349040696 /nfs/dbraw/zinc/04/06/96/349040696.db2.gz RDJWOAWKRZVPNX-MPBGBICISA-N 1 0 290.392 0.990 50 0 CCAARO O=C(C[NH2+]C[C@@H]1CCCN1c1cccnn1)NCC1CC1 ZINC000075128875 349023069 /nfs/dbraw/zinc/02/30/69/349023069.db2.gz WFKHENKRDPNHOC-ZDUSSCGKSA-N 1 0 289.383 0.561 50 0 CCAARO C[C@@H]1C[C@H](N(C)CC(=O)N2CCOCC2)CC[N@@H+]1C ZINC000076040383 349063967 /nfs/dbraw/zinc/06/39/67/349063967.db2.gz UYUKSNYHGLYJHU-CHWSQXEVSA-N 1 0 269.389 0.260 50 0 CCAARO CCn1nc2c(cc1=O)C[N@@H+](CCn1cccn1)CC2 ZINC000076064476 349067199 /nfs/dbraw/zinc/06/71/99/349067199.db2.gz PWBNUKJUAZNOKH-UHFFFAOYSA-N 1 0 273.340 0.518 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@H]2C[N@H+](C)C[C@@H]2C)cc1 ZINC000078899012 349158973 /nfs/dbraw/zinc/15/89/73/349158973.db2.gz HIYKZRVWISFJLU-GWCFXTLKSA-N 1 0 284.381 0.924 50 0 CCAARO CC[N@H+](C)[C@H](C)C(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000080112178 349201997 /nfs/dbraw/zinc/20/19/97/349201997.db2.gz KFRSCEAXJKJEHJ-SECBINFHSA-N 1 0 285.369 0.613 50 0 CCAARO COc1cc(C)ccc1OCCN1CC[C@@H]([NH3+])[C@H](O)C1 ZINC000082119989 349290965 /nfs/dbraw/zinc/29/09/65/349290965.db2.gz DOTHQTSGPVWKHT-CHWSQXEVSA-N 1 0 280.368 0.776 50 0 CCAARO [NH3+][C@H]1CCCCN(C(=O)c2ccc3n[nH]nc3c2)C1 ZINC000082108485 349291067 /nfs/dbraw/zinc/29/10/67/349291067.db2.gz GOMMADNGDDXCEB-JTQLQIEISA-N 1 0 259.313 0.911 50 0 CCAARO O=S(=O)(Cc1ccc(F)cc1)NC[C@@H]1C[C@H](F)C[NH2+]1 ZINC000082098142 349291101 /nfs/dbraw/zinc/29/11/01/349291101.db2.gz WDROXOGMTKUTPZ-RYUDHWBXSA-N 1 0 290.335 0.945 50 0 CCAARO C[N@@H+]1CC[C@H]2CN(C(=O)CCn3nnc4ccccc43)C[C@H]21 ZINC000082134415 349291343 /nfs/dbraw/zinc/29/13/43/349291343.db2.gz KHVXVGMLELOLFK-SWLSCSKDSA-N 1 0 299.378 0.984 50 0 CCAARO C[N@H+](CCO)C[C@@H]1CN(Cc2cccnc2)C[C@@H]1CO ZINC000091757510 180247617 /nfs/dbraw/zinc/24/76/17/180247617.db2.gz LYRMULKQHMTLHC-HUUCEWRRSA-N 1 0 279.384 0.046 50 0 CCAARO OC[C@H]1C[N@H+](Cc2cccnc2)C[C@H]1CN1CCOCC1 ZINC000091986739 180298345 /nfs/dbraw/zinc/29/83/45/180298345.db2.gz RJIQJCBKSVPJRE-HZPDHXFCSA-N 1 0 291.395 0.454 50 0 CCAARO Cc1noc(CCCC(=O)N2C[C@@H](C)[NH2+][C@@H](C)C2)n1 ZINC000154084720 350574270 /nfs/dbraw/zinc/57/42/70/350574270.db2.gz SYGDLQYFRFPTRP-AOOOYVTPSA-N 1 0 266.345 0.910 50 0 CCAARO CCC(CC)(C[NH3+])C(=O)N1CCN(C(=O)N(C)C)CC1 ZINC000165275799 350788731 /nfs/dbraw/zinc/78/87/31/350788731.db2.gz LLBFPTWYRNVZPE-UHFFFAOYSA-N 1 0 284.404 0.577 50 0 CCAARO Cc1ccsc1C[N@H+]1CCc2n[nH]c(=O)n2CC1 ZINC000169790042 350840522 /nfs/dbraw/zinc/84/05/22/350840522.db2.gz JVTAFVHKSFHSNK-UHFFFAOYSA-N 1 0 264.354 1.000 50 0 CCAARO NC(=O)[C@@H]1CCC[C@@H]1[NH2+]CCOCC(F)(F)F ZINC000170089217 350841807 /nfs/dbraw/zinc/84/18/07/350841807.db2.gz VPHDCUQNSZLQKK-SFYZADRCSA-N 1 0 254.252 0.809 50 0 CCAARO NC(=O)[C@H]1CCC[C@@H]1[NH2+]CCOCC(F)(F)F ZINC000170089214 350841972 /nfs/dbraw/zinc/84/19/72/350841972.db2.gz VPHDCUQNSZLQKK-YUMQZZPRSA-N 1 0 254.252 0.809 50 0 CCAARO Cn1cc(S(=O)(=O)N[C@H]2CCC[C@@H]2C[NH3+])nc1Cl ZINC000170684822 350852476 /nfs/dbraw/zinc/85/24/76/350852476.db2.gz KKHORIGWHQUWRL-SFYZADRCSA-N 1 0 292.792 0.479 50 0 CCAARO C[C@@H]1CN(C(=O)c2cccc(-n3cncn3)c2)CC[NH2+]1 ZINC000188381007 351590746 /nfs/dbraw/zinc/59/07/46/351590746.db2.gz RGLIZEYYYBKMSL-LLVKDONJSA-N 1 0 271.324 0.701 50 0 CCAARO CO[C@@H]1C[NH2+][C@@H](C(=O)Nc2cnc(C3CC3)nc2)C1 ZINC000191922528 351778872 /nfs/dbraw/zinc/77/88/72/351778872.db2.gz XSJCWKAYGIQQOQ-WDEREUQCSA-N 1 0 262.313 0.669 50 0 CCAARO CCc1nnsc1C(=O)N1CCC[C@@H]1C[NH2+]C ZINC000122580150 187039532 /nfs/dbraw/zinc/03/95/32/187039532.db2.gz GPTWPFLVPZHFQX-MRVPVSSYSA-N 1 0 254.359 0.925 50 0 CCAARO NC(=O)[C@H](c1ccccc1)[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000195549162 351918205 /nfs/dbraw/zinc/91/82/05/351918205.db2.gz OCQMRLPLWZYWFV-NEPJUHHUSA-N 1 0 261.325 0.410 50 0 CCAARO CC[C@H]([NH3+])C(=O)N(C)[C@@H]1CCC[C@@H]1S(C)(=O)=O ZINC000195542467 351918612 /nfs/dbraw/zinc/91/86/12/351918612.db2.gz SMCDQNMHHHNXJG-AEJSXWLSSA-N 1 0 262.375 0.148 50 0 CCAARO CCCC[C@@H]([NH3+])C(=O)N1CCCC2(C1)OCCO2 ZINC000195554536 351919169 /nfs/dbraw/zinc/91/91/69/351919169.db2.gz AUVSFIWTBNNGCN-LLVKDONJSA-N 1 0 256.346 0.869 50 0 CCAARO CNC(=O)C[NH+]1CCC(CN(C)C(=O)N(C)C(C)C)CC1 ZINC000195577588 351920344 /nfs/dbraw/zinc/92/03/44/351920344.db2.gz JCNGHAWTSWUMLO-UHFFFAOYSA-N 1 0 298.431 0.836 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)c1nc2ncccn2n1 ZINC000215736290 351937572 /nfs/dbraw/zinc/93/75/72/351937572.db2.gz FTLCMVVJPRXVRA-UHFFFAOYSA-N 1 0 297.322 0.670 50 0 CCAARO CCC[N@@H+]1CC[C@@H](NC(=O)c2cnc(N)nc2C)C1 ZINC000215734295 351937910 /nfs/dbraw/zinc/93/79/10/351937910.db2.gz DVDSERNBCXJVPS-SNVBAGLBSA-N 1 0 263.345 0.581 50 0 CCAARO Cc1cc(O)ccc1C(=O)NC[C@]1(O)CC[NH2+]C1 ZINC000215881521 351938816 /nfs/dbraw/zinc/93/88/16/351938816.db2.gz AZPZLURUHUALJH-ZDUSSCGKSA-N 1 0 250.298 0.155 50 0 CCAARO CCn1nc(CO)c2c1CCN(Cc1ncc[nH]1)C2 ZINC000216357920 351940892 /nfs/dbraw/zinc/94/08/92/351940892.db2.gz UJGZTGKAHYRNDB-UHFFFAOYSA-N 1 0 261.329 0.677 50 0 CCAARO Cc1noc(CNC(=O)[C@H]2CCc3nc[nH]c3C2)n1 ZINC000225511628 352007980 /nfs/dbraw/zinc/00/79/80/352007980.db2.gz BQJIRALDWQSXMZ-QMMMGPOBSA-N 1 0 261.285 0.522 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1sccc1N ZINC000219053699 351963896 /nfs/dbraw/zinc/96/38/96/351963896.db2.gz SWZLZQURSCLSHD-APHKKCJPSA-N 1 0 281.381 0.778 50 0 CCAARO Cc1cc2c(cc1S(=O)(=O)N1CC[C@@H]([NH3+])C1)OCO2 ZINC000225424922 352004155 /nfs/dbraw/zinc/00/41/55/352004155.db2.gz DWPMGLOSCXYRRB-SECBINFHSA-N 1 0 284.337 0.445 50 0 CCAARO COC(=O)Nc1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C2)cc1 ZINC000225425311 352004592 /nfs/dbraw/zinc/00/45/92/352004592.db2.gz GGRDMXOOUFLSFL-JTQLQIEISA-N 1 0 299.352 0.505 50 0 CCAARO Cc1ccccc1-n1cc(CN2CC[NH2+]CC2)nn1 ZINC000232313866 352143239 /nfs/dbraw/zinc/14/32/39/352143239.db2.gz REGMDWFBZZYWNB-UHFFFAOYSA-N 1 0 257.341 0.981 50 0 CCAARO Cc1ccccc1[C@@H]1CN(C(=O)[C@H]2C[NH2+]CCO2)CCO1 ZINC000237642072 352276910 /nfs/dbraw/zinc/27/69/10/352276910.db2.gz VHWDJHYNMHDKPV-CABCVRRESA-N 1 0 290.363 0.883 50 0 CCAARO C[C@H]1CN(Cc2ccccc2CNC(=O)C[NH3+])C[C@H](C)O1 ZINC000237684490 352278954 /nfs/dbraw/zinc/27/89/54/352278954.db2.gz UTXRFQHXSRULKT-STQMWFEESA-N 1 0 291.395 0.871 50 0 CCAARO O=C(c1ccccc1Cn1cncn1)N1CC[NH2+]CC1 ZINC000237881238 352287418 /nfs/dbraw/zinc/28/74/18/352287418.db2.gz YDCDVNNONNYTMR-UHFFFAOYSA-N 1 0 271.324 0.372 50 0 CCAARO O=C(NCc1nncn1C1CC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000238049321 352295658 /nfs/dbraw/zinc/29/56/58/352295658.db2.gz ZCNYIFRDUIMXNQ-CQSZACIVSA-N 1 0 297.362 0.944 50 0 CCAARO CCOC[C@@H](O)C[N@@H+]1CCCC[C@H]1C(=O)N1CCCC1 ZINC000241961397 352305882 /nfs/dbraw/zinc/30/58/82/352305882.db2.gz USDXQTYBGNRRDG-KBPBESRZSA-N 1 0 284.400 0.861 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CC(=O)N2CCCC[C@H]2C)C[C@H]1C ZINC000241846613 352305900 /nfs/dbraw/zinc/30/59/00/352305900.db2.gz SMFQJYIJCSYXBQ-KFWWJZLASA-N 1 0 297.443 0.774 50 0 CCAARO COC(=O)c1cn([C@H]2CC[N@H+](CC3=CCCOC3)C2)nn1 ZINC000242302121 352306229 /nfs/dbraw/zinc/30/62/29/352306229.db2.gz YPQOTVUPTKUARZ-LBPRGKRZSA-N 1 0 292.339 0.658 50 0 CCAARO C[C@@H](Cc1cnccn1)[N@H+](C)CCN1CCCC1=O ZINC000244594238 352309843 /nfs/dbraw/zinc/30/98/43/352309843.db2.gz DJALCXLUSCLDFL-LBPRGKRZSA-N 1 0 262.357 0.962 50 0 CCAARO COCC[N@@H+]1CC[C@H](C(=O)NCc2c(C)n[nH]c2C)C1 ZINC000244734544 352312045 /nfs/dbraw/zinc/31/20/45/352312045.db2.gz NHOPKXPAASGOLJ-LBPRGKRZSA-N 1 0 280.372 0.611 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]C[C@H](O)CN1C[C@H](C)O[C@@H](C)C1 ZINC000248003465 352429009 /nfs/dbraw/zinc/42/90/09/352429009.db2.gz OMFURVZQMZMTDF-QPSCCSFWSA-N 1 0 296.415 0.331 50 0 CCAARO C[C@H](C(=O)N1CCC[C@H]1[C@H]1CCC[N@@H+]1C)N1CCOCC1 ZINC000248137182 352432636 /nfs/dbraw/zinc/43/26/36/352432636.db2.gz PDTVFOFNSOUGCV-KFWWJZLASA-N 1 0 295.427 0.792 50 0 CCAARO CNC(=O)c1cncc(/C=C\C(=O)N2CC[NH2+]C[C@@H]2C)c1 ZINC000255568002 352544655 /nfs/dbraw/zinc/54/46/55/352544655.db2.gz OYUWANYGECEICL-BYCRGOAPSA-N 1 0 288.351 0.275 50 0 CCAARO CCN1CCN(C(=O)[C@@H]2Cn3cccc3C(=O)N2C)CC1 ZINC000257186374 352550388 /nfs/dbraw/zinc/55/03/88/352550388.db2.gz YYXHPOOCYXDWOR-ZDUSSCGKSA-N 1 0 290.367 0.106 50 0 CCAARO COC[C@@H]1C[N@H+](Cc2cccnc2)C[C@H]1C(=O)N(C)C ZINC000257187894 352550986 /nfs/dbraw/zinc/55/09/86/352550986.db2.gz CTIMOGKSHGSIGZ-UONOGXRCSA-N 1 0 277.368 0.864 50 0 CCAARO COC(=O)[C@@](C)(O)C[N@@H+]1CCC[C@@H](C(=O)NCC2CC2)C1 ZINC000252549466 352519141 /nfs/dbraw/zinc/51/91/41/352519141.db2.gz RGLVOMJWKATBCK-DOMZBBRYSA-N 1 0 298.383 0.149 50 0 CCAARO COc1ccccc1C[N@@H+]1C[C@@H](CO)[C@H](C(=O)N(C)C)C1 ZINC000257187368 352551113 /nfs/dbraw/zinc/55/11/13/352551113.db2.gz AVKGQPOMBJVLGU-UONOGXRCSA-N 1 0 292.379 0.824 50 0 CCAARO CC(C)[C@H](O)CC[NH2+][C@@H]1CCC[C@H]1S(C)(=O)=O ZINC000253370974 352531614 /nfs/dbraw/zinc/53/16/14/352531614.db2.gz YXYYEXWTJVOPOY-IJLUTSLNSA-N 1 0 263.403 0.949 50 0 CCAARO COc1ccccc1[C@H](O)CNC(=O)[C@H]1CCCC[NH2+]1 ZINC000154301710 188135007 /nfs/dbraw/zinc/13/50/07/188135007.db2.gz SNHHAQBACLCKPW-CHWSQXEVSA-N 1 0 278.352 0.987 50 0 CCAARO Cc1c(C(=O)N2CC[C@H]([NH3+])C2)cccc1N1CCNC1=O ZINC000132258014 137653781 /nfs/dbraw/zinc/65/37/81/137653781.db2.gz KXVHLVSNIJJSPY-NSHDSACASA-N 1 0 288.351 0.698 50 0 CCAARO C[C@@H]1CN(C(=O)c2cccc(-n3cccn3)n2)CC[NH2+]1 ZINC000155123440 188184432 /nfs/dbraw/zinc/18/44/32/188184432.db2.gz KIDNHSGMWUZCLU-LLVKDONJSA-N 1 0 271.324 0.701 50 0 CCAARO COc1ccccc1[C@@H](O)CNC(=O)[C@]1(C)CC[NH2+]C1 ZINC000299740014 354042807 /nfs/dbraw/zinc/04/28/07/354042807.db2.gz URWKJHSMQMOCOG-SWLSCSKDSA-N 1 0 278.352 0.844 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)[C@H]2CCCC[NH2+]2)CC1=O ZINC000299750931 354045657 /nfs/dbraw/zinc/04/56/57/354045657.db2.gz OUWYHQLMTXDLBD-KXNHARMFSA-N 1 0 265.357 0.254 50 0 CCAARO C[C@@H]1C[C@H]1N1C[C@H](NC(=O)c2ccc(C[NH3+])cc2)CC1=O ZINC000299751674 354046334 /nfs/dbraw/zinc/04/63/34/354046334.db2.gz RGKOUXMAGQEWIO-LERXQTSPSA-N 1 0 287.363 0.884 50 0 CCAARO Cc1ccc(NC(=O)N[C@@H]2C[NH2+]CC[C@H]2O)cc1F ZINC000299782879 354051091 /nfs/dbraw/zinc/05/10/91/354051091.db2.gz NQONPWUHUPVEIK-VXGBXAGGSA-N 1 0 267.304 0.978 50 0 CCAARO Cc1cc(=O)cc(C(=O)NC[C@H]2CCC[N@H+](CCO)C2)[nH]1 ZINC000299797005 354053134 /nfs/dbraw/zinc/05/31/34/354053134.db2.gz RQAIWSFNCLJISR-GFCCVEGCSA-N 1 0 293.367 0.530 50 0 CCAARO C[N@H+](CC1CC1)C[C@@H]1CCN(C(=O)c2cn[nH]n2)C1 ZINC000329903602 354271302 /nfs/dbraw/zinc/27/13/02/354271302.db2.gz IKLWSRNUZJUDFU-NSHDSACASA-N 1 0 263.345 0.609 50 0 CCAARO CCC[N@H+](CCO[C@H]1CCCCO1)[C@@H]1CC(=O)N(C)C1=O ZINC000338333670 355324206 /nfs/dbraw/zinc/32/42/06/355324206.db2.gz WGGTTWAUASKWGR-OCCSQVGLSA-N 1 0 298.383 0.999 50 0 CCAARO CCc1nn(C)cc1CNC(=O)N1CC[NH+]2CCC1CC2 ZINC000341503587 355684145 /nfs/dbraw/zinc/68/41/45/355684145.db2.gz UBFIEWOHTIFOBS-UHFFFAOYSA-N 1 0 291.399 0.972 50 0 CCAARO CNC(=O)CC[N@@H+]1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000096441620 283304204 /nfs/dbraw/zinc/30/42/04/283304204.db2.gz YYGKJRAASZDZLW-UHFFFAOYSA-N 1 0 255.362 0.454 50 0 CCAARO NC(=O)[C@@H](c1ccc(Cl)cc1)N1CC[NH2+]CC1 ZINC000020268593 283314626 /nfs/dbraw/zinc/31/46/26/283314626.db2.gz UHVJDQMURFCSEY-LLVKDONJSA-N 1 0 253.733 0.772 50 0 CCAARO Cc1cc(=O)cc(C(=O)N(C)[C@@H]2CC[N@H+](C)C2)n1C ZINC000426685491 358218048 /nfs/dbraw/zinc/21/80/48/358218048.db2.gz ZPHOFPOKVXEUFN-LLVKDONJSA-N 1 0 263.341 0.470 50 0 CCAARO CNC(=O)NC1CN(C(=O)[C@H](C(C)C)[NH+]2CCCCC2)C1 ZINC000332465182 283367536 /nfs/dbraw/zinc/36/75/36/283367536.db2.gz QNMNXXNYXNXRHL-ZDUSSCGKSA-N 1 0 296.415 0.637 50 0 CCAARO C[NH+](C)C1CCN(C(=O)[C@@H]2CSC(C)(C)C(=O)N2)CC1 ZINC000584891322 359232009 /nfs/dbraw/zinc/23/20/09/359232009.db2.gz KQPJBUHESCTUDC-NSHDSACASA-N 1 0 299.440 0.549 50 0 CCAARO CN(C)C(=O)NCC(=O)N1CC[C@@H]([NH+]2CCCCC2)C1 ZINC000584892819 359232842 /nfs/dbraw/zinc/23/28/42/359232842.db2.gz RRUUEYXHYLUTHV-GFCCVEGCSA-N 1 0 282.388 0.344 50 0 CCAARO Nc1cc(=O)[nH]c(CCNC(=O)CCC[NH+]2CCCC2)n1 ZINC000584893194 359232991 /nfs/dbraw/zinc/23/29/91/359232991.db2.gz MRRKEKWWMFVJEK-UHFFFAOYSA-N 1 0 293.371 0.299 50 0 CCAARO C[NH+](C)[C@@H]1CCC[C@H]1NC(=O)CCc1cn[nH]c1 ZINC000584893132 359233348 /nfs/dbraw/zinc/23/33/48/359233348.db2.gz UVFGBJGEXSBAQQ-VXGBXAGGSA-N 1 0 250.346 0.941 50 0 CCAARO COc1cc(C(=O)N[C@H]2C[N@H+](C(C)C)C[C@@H]2OC)ccn1 ZINC000584895261 359235858 /nfs/dbraw/zinc/23/58/58/359235858.db2.gz HJONMKPDLDOUQO-STQMWFEESA-N 1 0 293.367 0.928 50 0 CCAARO CCc1noc(CNC(=O)C[C@H]2C[N@@H+](C(C)C)CCO2)n1 ZINC000584896864 359236631 /nfs/dbraw/zinc/23/66/31/359236631.db2.gz WBJKILKBWSWMRR-NSHDSACASA-N 1 0 296.371 0.748 50 0 CCAARO Cc1cc(C(=O)NCC[N@@H+]2CCC[C@H](CO)C2)c(O)cn1 ZINC000584896991 359237138 /nfs/dbraw/zinc/23/71/38/359237138.db2.gz NTVNSNKKLROZSS-LBPRGKRZSA-N 1 0 293.367 0.530 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@@H](CO)C1)C1CCCC1 ZINC000584899963 359240475 /nfs/dbraw/zinc/24/04/75/359240475.db2.gz FNMHNFGKRRPFMB-GFCCVEGCSA-N 1 0 254.374 0.997 50 0 CCAARO C[C@H](CCC(=O)N1CCN(C)C(=O)C1)[NH+]1CCCC1 ZINC000584899849 359240524 /nfs/dbraw/zinc/24/05/24/359240524.db2.gz WNPWLHYFACIBHP-GFCCVEGCSA-N 1 0 267.373 0.552 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)N(C)Cc1ccon1 ZINC000584899708 359240631 /nfs/dbraw/zinc/24/06/31/359240631.db2.gz MRHSVOBHGBLFDP-STQMWFEESA-N 1 0 296.371 0.924 50 0 CCAARO [NH3+]Cc1ccccc1-c1nc2c([nH]1)[C@H](C(=O)[O-])[NH2+]CC2 ZINC000077298686 283529830 /nfs/dbraw/zinc/52/98/30/283529830.db2.gz VAROLTUSJHUZCM-GFCCVEGCSA-N 1 0 272.308 0.807 50 0 CCAARO Cc1nn(C)c(Cl)c1C(=O)N(C)[C@H]1CC[NH2+]C1 ZINC000179101323 189169641 /nfs/dbraw/zinc/16/96/41/189169641.db2.gz FTHLRWLPUMKAAB-QMMMGPOBSA-N 1 0 256.737 0.816 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CCCCN1S(=O)(=O)c1c[nH]cn1 ZINC000070415116 296023978 /nfs/dbraw/zinc/02/39/78/296023978.db2.gz CGGIUBVVINKHQE-BDAKNGLRSA-N 1 0 258.347 0.300 50 0 CCAARO O=C(NCc1ccc(-c2ncon2)cc1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299785573 200872822 /nfs/dbraw/zinc/87/28/22/200872822.db2.gz KNDMXSUYUJVQKW-NEPJUHHUSA-N 1 0 288.307 0.076 50 0 CCAARO O=C([C@@H]1CCC(=O)NC1)N1CC[NH+](C2CCCC2)CC1 ZINC000047842182 284460962 /nfs/dbraw/zinc/46/09/62/284460962.db2.gz QWCUYVXKHAIVCA-GFCCVEGCSA-N 1 0 279.384 0.599 50 0 CCAARO NC(=O)C1CC[NH+](C[C@H](O)COc2ccc(F)cc2)CC1 ZINC000000118415 169542224 /nfs/dbraw/zinc/54/22/24/169542224.db2.gz APNHGIFLEPTXPM-ZDUSSCGKSA-N 1 0 296.342 0.763 50 0 CCAARO CCn1c(C)[n+](CC)c2cc(S(N)(=O)=O)ccc21 ZINC000000236035 169582501 /nfs/dbraw/zinc/58/25/01/169582501.db2.gz MGDASVPXXFSLJF-UHFFFAOYSA-N 1 0 268.362 0.924 50 0 CCAARO CCc1nsc(N2CCC[C@@](O)(C[NH+](C)C)C2)n1 ZINC000521398533 256847331 /nfs/dbraw/zinc/84/73/31/256847331.db2.gz MOJGJQJOKUCZKE-GFCCVEGCSA-N 1 0 270.402 0.993 50 0 CCAARO O=C(NC[C@H](O)c1ccccc1Cl)[C@H]1C[NH2+]CCO1 ZINC000151447962 256858734 /nfs/dbraw/zinc/85/87/34/256858734.db2.gz DQXGSVPTYVVZMO-NWDGAFQWSA-N 1 0 284.743 0.478 50 0 CCAARO CCOc1ccc(NC(=O)C(=O)NCC[NH+](C)C)cc1 ZINC000002284459 388756846 /nfs/dbraw/zinc/75/68/46/388756846.db2.gz CFQCMGYSAJZAJV-UHFFFAOYSA-N 1 0 279.340 0.702 50 0 CCAARO NC(=O)NC(=O)CN1CCC[N@H+](Cc2ccccc2)CC1 ZINC000022806975 388797268 /nfs/dbraw/zinc/79/72/68/388797268.db2.gz LYMHNTJMEUDXQR-UHFFFAOYSA-N 1 0 290.367 0.389 50 0 CCAARO C[N@H+](CCCOc1ccc(F)cc1)CC(=O)NC(N)=O ZINC000030267416 388828706 /nfs/dbraw/zinc/82/87/06/388828706.db2.gz QEJUKVMHRSKDKH-UHFFFAOYSA-N 1 0 283.303 0.721 50 0 CCAARO CN(Cc1ccc(F)cc1)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000036135008 388840148 /nfs/dbraw/zinc/84/01/48/388840148.db2.gz IHNXFBIAFHBQDX-NWDGAFQWSA-N 1 0 252.289 0.507 50 0 CCAARO [NH3+][C@H]1CO[C@@H]2[C@H](OC(=O)Nc3cccc(F)c3)CO[C@H]12 ZINC000049587757 388921612 /nfs/dbraw/zinc/92/16/12/388921612.db2.gz LUQVOMHSYFZMFI-IRCOFANPSA-N 1 0 282.271 0.868 50 0 biogenic,in-vitro CCAARO Cc1cc(N(C)C)nc(N2CCC[C@@H]2C(=O)N(C)C)[nH+]1 ZINC000072237812 388960661 /nfs/dbraw/zinc/96/06/61/388960661.db2.gz YDCQVALMECICJR-LLVKDONJSA-N 1 0 277.372 0.908 50 0 CCAARO CCCn1cnnc1CNC(=O)[C@H]1CC[C@@H]([NH3+])C1 ZINC000072463703 388964884 /nfs/dbraw/zinc/96/48/84/388964884.db2.gz ISDHZOKBBPGIAK-VHSXEESVSA-N 1 0 251.334 0.432 50 0 CCAARO OCCOc1ccccc1C[N@@H+]1CCC[C@](O)(CO)C1 ZINC000072468604 388964915 /nfs/dbraw/zinc/96/49/15/388964915.db2.gz MTIVAAOPBIBZSX-OAHLLOKOSA-N 1 0 281.352 0.377 50 0 CCAARO C[N@H+](CCNC(=O)[C@H]1CC(=O)N(C2CCCC2)C1)C1CC1 ZINC000063117843 388941566 /nfs/dbraw/zinc/94/15/66/388941566.db2.gz YPNXCQVGKKZMHI-LBPRGKRZSA-N 1 0 293.411 0.988 50 0 CCAARO CC(C)Cn1ccnc(N2CCN(C)CC2)c1=O ZINC000064543253 388941775 /nfs/dbraw/zinc/94/17/75/388941775.db2.gz UGBMZNFCMDUJEJ-UHFFFAOYSA-N 1 0 250.346 0.651 50 0 CCAARO Cc1nc2c(c(NCCc3nncn3C)n1)CC[NH2+]CC2 ZINC000065435273 388943609 /nfs/dbraw/zinc/94/36/09/388943609.db2.gz MCPACOBJVYCVJI-UHFFFAOYSA-N 1 0 287.371 0.256 50 0 CCAARO C[N@@H+]1CCCN(C(=O)NCCNc2ncccn2)CC1 ZINC000065437554 388943724 /nfs/dbraw/zinc/94/37/24/388943724.db2.gz QHMAYEYYNCWWKH-UHFFFAOYSA-N 1 0 278.360 0.236 50 0 CCAARO CN1CC[N@H+](C)C[C@H]1CNC(=O)c1ccc(O)cc1 ZINC000068808841 388949389 /nfs/dbraw/zinc/94/93/89/388949389.db2.gz BRQIAZMGUKYWTQ-GFCCVEGCSA-N 1 0 263.341 0.368 50 0 CCAARO C[C@H](O)C[N@H+](CCC(=O)NC(N)=O)C1CCCCC1 ZINC000069842617 388951461 /nfs/dbraw/zinc/95/14/61/388951461.db2.gz JLGZTKCETIHURI-JTQLQIEISA-N 1 0 271.361 0.587 50 0 CCAARO C[C@H](O)C[N@H+](CCCNS(C)(=O)=O)C1CCCCC1 ZINC000069737161 388951506 /nfs/dbraw/zinc/95/15/06/388951506.db2.gz JAGXQADDPRXROL-LBPRGKRZSA-N 1 0 292.445 0.941 50 0 CCAARO O=c1ccc2ccccc2n1CCN1CC[NH2+]CC1 ZINC000070339892 388955791 /nfs/dbraw/zinc/95/57/91/388955791.db2.gz YPZBOVZTNMPLSL-UHFFFAOYSA-N 1 0 257.337 0.907 50 0 CCAARO CSCCNC(=O)[C@@H]1CCCN1C1CC[NH2+]CC1 ZINC000083410333 389002709 /nfs/dbraw/zinc/00/27/09/389002709.db2.gz MWQSHMRSXJSGGK-LBPRGKRZSA-N 1 0 271.430 0.682 50 0 CCAARO Cn1c(CN2CCC(O)CC2)nnc1C1CC[NH+](C)CC1 ZINC000077504581 388989060 /nfs/dbraw/zinc/98/90/60/388989060.db2.gz QPVUXYJSOOAQLO-UHFFFAOYSA-N 1 0 293.415 0.581 50 0 CCAARO [NH3+][C@H]1CN(C(=O)CCn2ccccc2=O)C[C@@H]1C1CC1 ZINC000091645681 389024079 /nfs/dbraw/zinc/02/40/79/389024079.db2.gz ZCWIQFRQIGSSIE-OLZOCXBDSA-N 1 0 275.352 0.434 50 0 CCAARO Cc1nn(C)c2nc(N(CCO)CC[NH+](C)C)sc12 ZINC000096166722 389047343 /nfs/dbraw/zinc/04/73/43/389047343.db2.gz STCZANOLJQTCNU-UHFFFAOYSA-N 1 0 283.401 0.699 50 0 CCAARO CC[C@@H]1C(=O)NCCN1C(=O)c1ccc(C[NH3+])cc1 ZINC000104136772 389079938 /nfs/dbraw/zinc/07/99/38/389079938.db2.gz OFKKEQXFQFKSRV-GFCCVEGCSA-N 1 0 261.325 0.496 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(c2ncnc3c2CCC3)C[C@@H]1C ZINC000106839998 389094577 /nfs/dbraw/zinc/09/45/77/389094577.db2.gz CSSKSQMQYDESAU-RYUDHWBXSA-N 1 0 276.384 0.857 50 0 CCAARO CN1CCN(C(=O)[C@@H]2CCC[NH2+]C2)C(C)(C)C1=O ZINC000094866147 389040532 /nfs/dbraw/zinc/04/05/32/389040532.db2.gz UTFXCRZXUJGNSX-SNVBAGLBSA-N 1 0 253.346 0.065 50 0 CCAARO [NH3+]C[C@@H](NC(=O)[C@H]1COCCN1)c1ccc2ccccc2c1 ZINC000192547560 389043912 /nfs/dbraw/zinc/04/39/12/389043912.db2.gz RKPWXRCQRYFVNL-HZPDHXFCSA-N 1 0 299.374 0.944 50 0 CCAARO COCC[NH+]1CCC(CN(C)C(=O)c2cn[nH]c2)CC1 ZINC000215080367 389131609 /nfs/dbraw/zinc/13/16/09/389131609.db2.gz FHPGZUXOTGGZRG-UHFFFAOYSA-N 1 0 280.372 0.840 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)N2CCO[C@@H]([C@@H]3CCCO3)C2)C1 ZINC000237956549 389197175 /nfs/dbraw/zinc/19/71/75/389197175.db2.gz CMVRSGPUYMJGGH-QNWHQSFQSA-N 1 0 268.357 0.520 50 0 CCAARO CC1CC[NH+](C[C@@H](O)C[N@@H+]2CCC[C@H]2C(=O)[O-])CC1 ZINC000242273452 389201846 /nfs/dbraw/zinc/20/18/46/389201846.db2.gz YCVNSXLVDVZROU-OLZOCXBDSA-N 1 0 270.373 0.628 50 0 CCAARO CC(=O)NC[C@@H]1C[N@@H+]([C@H]2CCCC[C@H]2O)CCO1 ZINC000252485879 389264345 /nfs/dbraw/zinc/26/43/45/389264345.db2.gz BHTDDLBZAFALAN-FRRDWIJNSA-N 1 0 256.346 0.127 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cnn(C)c1 ZINC000247166169 389236631 /nfs/dbraw/zinc/23/66/31/389236631.db2.gz QUMARUPNGVWXME-NEPJUHHUSA-N 1 0 298.412 0.667 50 0 CCAARO CC(C)n1cnc(S(=O)(=O)N2CC[C@H]([NH3+])C[C@H]2C)c1 ZINC000408519111 389372590 /nfs/dbraw/zinc/37/25/90/389372590.db2.gz NEDPZBDSCWGHKY-MNOVXSKESA-N 1 0 286.401 0.964 50 0 CCAARO COCCC[NH2+][C@H]1CCC[C@@H]1CNS(C)(=O)=O ZINC000408516902 389373086 /nfs/dbraw/zinc/37/30/86/389373086.db2.gz XLPHGVWZTWWAPM-MNOVXSKESA-N 1 0 264.391 0.330 50 0 CCAARO C[C@@H](C(=O)NCc1nc(C(F)(F)F)n[nH]1)[NH+](C)C ZINC000426379650 389663651 /nfs/dbraw/zinc/66/36/51/389663651.db2.gz HCINUDQJMIJJRN-YFKPBYRVSA-N 1 0 265.239 0.390 50 0 CCAARO C[C@@H](C(=O)NCCc1noc(CO)n1)[NH+]1CCCCC1 ZINC000426380382 389664435 /nfs/dbraw/zinc/66/44/35/389664435.db2.gz KRQQTYFUVRJBSU-JTQLQIEISA-N 1 0 282.344 0.095 50 0 CCAARO COc1ncc(C(=O)N2C[C@H]3CC[C@@H](C2)[C@H]3[NH3+])cn1 ZINC000426465087 389667673 /nfs/dbraw/zinc/66/76/73/389667673.db2.gz DXQHRQIZUCVVEP-JZYVYDRUSA-N 1 0 262.313 0.295 50 0 CCAARO Cc1nc(CN2CCO[C@H](CC[NH3+])C2)n(C)c1C ZINC000426674157 389676372 /nfs/dbraw/zinc/67/63/72/389676372.db2.gz IFHGXVZWNBRFAS-GFCCVEGCSA-N 1 0 252.362 0.587 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](NC(=O)c2ccn(C)c(=O)c2)C1 ZINC000398982812 389787549 /nfs/dbraw/zinc/78/75/49/389787549.db2.gz BZAYTLKWRZNUEH-CYBMUJFWSA-N 1 0 293.367 0.226 50 0 CCAARO C[NH+](C)[C@H]1CN(S(=O)(=O)c2ccc(F)cc2)C[C@@H]1O ZINC000647885236 390207317 /nfs/dbraw/zinc/20/73/17/390207317.db2.gz LHCULXMHOMECNA-RYUDHWBXSA-N 1 0 288.344 0.121 50 0 CCAARO CS(=O)(=O)NCC[NH2+]Cc1cccc(-n2cccn2)c1 ZINC000095415421 184973250 /nfs/dbraw/zinc/97/32/50/184973250.db2.gz SGSSNLSJIXXBJC-UHFFFAOYSA-N 1 0 294.380 0.511 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@@H]3CC[C@H]([NH3+])C3)CC2)no1 ZINC000237728487 131054592 /nfs/dbraw/zinc/05/45/92/131054592.db2.gz BQCGSEXPFZOBIO-OLZOCXBDSA-N 1 0 292.383 0.755 50 0 CCAARO O=C(NCc1ccc2c(c1)OCCCO2)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000238008499 131072830 /nfs/dbraw/zinc/07/28/30/131072830.db2.gz AQSLQWHPVSGBDC-VXGBXAGGSA-N 1 0 292.335 0.187 50 0 CCAARO Cc1[nH+]c(N)nc(N2CCN(C[C@H]3CCCO3)CC2)c1C ZINC000091526255 135071142 /nfs/dbraw/zinc/07/11/42/135071142.db2.gz IMCKWYDKAJUVMW-CYBMUJFWSA-N 1 0 291.399 0.977 50 0 CCAARO COC[C@@H](O)C[N@H+](C)CCn1cc(Br)cn1 ZINC000096424661 397400112 /nfs/dbraw/zinc/40/01/12/397400112.db2.gz ADWVADSMKOESIO-JTQLQIEISA-N 1 0 292.177 0.585 50 0 CCAARO COC[C@H](O)C[N@H+](C)C[C@H](O)c1cccc(F)c1 ZINC000096424668 397400250 /nfs/dbraw/zinc/40/02/50/397400250.db2.gz QYRDPUZFLMJLPS-OLZOCXBDSA-N 1 0 257.305 0.798 50 0 CCAARO C[NH+](C)CCNC(=O)Cn1cnc2ccccc2c1=O ZINC000006584642 170216432 /nfs/dbraw/zinc/21/64/32/170216432.db2.gz WAFJLGXTEKLXHZ-UHFFFAOYSA-N 1 0 274.324 0.074 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)N1CCC[NH2+]CC1 ZINC000007779439 170301745 /nfs/dbraw/zinc/30/17/45/170301745.db2.gz SOLXIOHBQWWIBD-UHFFFAOYSA-N 1 0 259.331 0.275 50 0 CCAARO C[NH+]1CCN(c2cc(CNC(=O)NC3CC3)ccn2)CC1 ZINC000047616906 411648714 /nfs/dbraw/zinc/64/87/14/411648714.db2.gz BKXUHNBVDULRBW-UHFFFAOYSA-N 1 0 289.383 0.795 50 0 CCAARO CCOC(=O)C1=C(C[N@H+](C)C2CCCC2)NC(=O)NC1 ZINC000048391331 411658750 /nfs/dbraw/zinc/65/87/50/411658750.db2.gz DEHJMPPLSKREHC-UHFFFAOYSA-N 1 0 281.356 0.991 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)[C@@H]1C[NH3+] ZINC000070416544 411692287 /nfs/dbraw/zinc/69/22/87/411692287.db2.gz GPZZUSLLXNUSTM-RKDXNWHRSA-N 1 0 258.347 0.158 50 0 CCAARO COc1nc(NCC[NH+]2CCC(CO)CC2)ncc1F ZINC000534586729 411828922 /nfs/dbraw/zinc/82/89/22/411828922.db2.gz KMEPWMAELMYEMG-UHFFFAOYSA-N 1 0 284.335 0.741 50 0 CCAARO C[C@@H](CCNC(=O)c1csc(N)n1)[NH+]1CCN(C)CC1 ZINC000534635217 411829271 /nfs/dbraw/zinc/82/92/71/411829271.db2.gz IJSFGYFCQLXWGP-JTQLQIEISA-N 1 0 297.428 0.481 50 0 CCAARO Nc1n[nH]c(CNC2CC[NH+](Cc3ccco3)CC2)n1 ZINC000534638602 411829450 /nfs/dbraw/zinc/82/94/50/411829450.db2.gz KZXQWAMDSHMQRL-UHFFFAOYSA-N 1 0 276.344 0.734 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)NC[C@@H]1CCCC[NH2+]1 ZINC000020255618 171109279 /nfs/dbraw/zinc/10/92/79/171109279.db2.gz UUWGKKHEHKMEDE-JTQLQIEISA-N 1 0 272.374 0.447 50 0 CCAARO COc1ccc(CCNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000020434046 171198847 /nfs/dbraw/zinc/19/88/47/171198847.db2.gz FZXKMPZWKPOHBQ-AAEUAGOBSA-N 1 0 264.325 0.077 50 0 CCAARO c1cn([C@@H]2COC[C@@H]2[NH2+]Cc2ccc3c[nH]nc3c2)nn1 ZINC000284779171 196130707 /nfs/dbraw/zinc/13/07/07/196130707.db2.gz KIUDNZVYGMQHHY-UONOGXRCSA-N 1 0 284.323 0.884 50 0 CCAARO Cn1cc(CCC(=O)N2CCO[C@@H]3CC[N@H+](C)C[C@H]32)cn1 ZINC000285658164 196357813 /nfs/dbraw/zinc/35/78/13/196357813.db2.gz GHYJHWLNQUOLNP-ZIAGYGMSSA-N 1 0 292.383 0.284 50 0 CCAARO Cc1noc(C)c1C[NH2+]C[C@H]1CCS(=O)(=O)C1 ZINC000037982689 173943420 /nfs/dbraw/zinc/94/34/20/173943420.db2.gz BFFJDCDMKQCOMQ-SNVBAGLBSA-N 1 0 258.343 0.816 50 0 CCAARO C[NH2+]CCCNC(=O)C(=O)Nc1cccc(O)c1 ZINC000040286636 174219139 /nfs/dbraw/zinc/21/91/39/174219139.db2.gz PETBMYQISLNPAS-UHFFFAOYSA-N 1 0 251.286 0.056 50 0 CCAARO NC(=O)[C@H](c1ccccc1)[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000040479781 174284346 /nfs/dbraw/zinc/28/43/46/174284346.db2.gz OCQMRLPLWZYWFV-RYUDHWBXSA-N 1 0 261.325 0.410 50 0 CCAARO CN(CCCNC(=O)[C@@H]1C[NH2+]CCO1)c1ccccc1 ZINC000043707517 175100110 /nfs/dbraw/zinc/10/01/10/175100110.db2.gz AUNQYYMJCKVIBI-AWEZNQCLSA-N 1 0 277.368 0.618 50 0 CCAARO COc1ccccc1S(=O)(=O)NC[C@H]1CCC[NH2+]C1 ZINC000044502126 175186460 /nfs/dbraw/zinc/18/64/60/175186460.db2.gz BHSNZFGROBXXPC-NSHDSACASA-N 1 0 284.381 0.973 50 0 CCAARO O=C(c1cnccn1)N1CCC[N@H+](C[C@H]2CCCO2)CC1 ZINC000044911323 175275799 /nfs/dbraw/zinc/27/57/99/175275799.db2.gz JHNSAZLAJJCEIE-CYBMUJFWSA-N 1 0 290.367 0.804 50 0 CCAARO CC(=O)NCCC(=O)NCC[N@@H+]1CCc2ccccc2C1 ZINC000045076645 175303079 /nfs/dbraw/zinc/30/30/79/175303079.db2.gz JQKKNQACHLVXQK-UHFFFAOYSA-N 1 0 289.379 0.687 50 0 CCAARO CN(C)S(=O)(=O)c1ccc2c(c1)ncn2CC[NH3+] ZINC000045796153 175384129 /nfs/dbraw/zinc/38/41/29/175384129.db2.gz NTWKLFKKBYYJLQ-UHFFFAOYSA-N 1 0 268.342 0.245 50 0 CCAARO CC(C)OC[C@H](O)CN1CCN(CC[NH+]2CCCC2)CC1 ZINC000071279494 176108429 /nfs/dbraw/zinc/10/84/29/176108429.db2.gz QZHSIIXTBFCYMX-MRXNPFEDSA-N 1 0 299.459 0.486 50 0 CCAARO C[C@H]1[NH2+]CCN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@H]1C ZINC000071652562 176241529 /nfs/dbraw/zinc/24/15/29/176241529.db2.gz LFZRDGRVNLECEI-ZJUUUORDSA-N 1 0 298.364 0.786 50 0 CCAARO CCn1cc2[nH]c(OC)c(C[NH2+][C@H]3CCOC3)cc-2c1=O ZINC000071757155 176260817 /nfs/dbraw/zinc/26/08/17/176260817.db2.gz RFRPINWDSJSDID-NSHDSACASA-N 1 0 291.351 0.944 50 0 CCAARO O=C1CCCN1C1CC[NH+](CCCn2cc[nH]c2=O)CC1 ZINC000071761041 176261221 /nfs/dbraw/zinc/26/12/21/176261221.db2.gz HQIRHFYQMBQKJF-UHFFFAOYSA-N 1 0 292.383 0.653 50 0 CCAARO NS(=O)(=O)CCC[N@@H+]1CCC[C@@H]1Cn1cccn1 ZINC000071875755 176285871 /nfs/dbraw/zinc/28/58/71/176285871.db2.gz RFZPOHCOBSCZGK-LLVKDONJSA-N 1 0 272.374 0.026 50 0 CCAARO O=C(CN1CCC[C@H]([NH+]2CCCCC2)C1)N1CCOCC1 ZINC000071886755 176290287 /nfs/dbraw/zinc/29/02/87/176290287.db2.gz USXLIRNIQIEVJG-HNNXBMFYSA-N 1 0 295.427 0.796 50 0 CCAARO CC(C)[N@H+](C)CCNC(=O)c1ccnc(-n2cncn2)c1 ZINC000071892283 176291742 /nfs/dbraw/zinc/29/17/42/176291742.db2.gz PSENRPVVCPLKSM-UHFFFAOYSA-N 1 0 288.355 0.732 50 0 CCAARO C[C@@H]1C[N@@H+](C2CCN(CC(=O)NC3CC3)CC2)CCO1 ZINC000071997621 176308097 /nfs/dbraw/zinc/30/80/97/176308097.db2.gz KPRWSDFLPQXKKG-GFCCVEGCSA-N 1 0 281.400 0.450 50 0 CCAARO O=C(C[C@H]1COCC[NH2+]1)Nc1ccc(-n2cncn2)cc1 ZINC000072121651 176320092 /nfs/dbraw/zinc/32/00/92/176320092.db2.gz GVLADDBOBCSXRW-LBPRGKRZSA-N 1 0 287.323 0.584 50 0 CCAARO O=C(c1ccc2c(c1)CC[NH2+]C2)N1CCC[C@@](O)(CO)C1 ZINC000072129486 176321025 /nfs/dbraw/zinc/32/10/25/176321025.db2.gz KHWUMJKVPQIMRV-INIZCTEOSA-N 1 0 290.363 0.292 50 0 CCAARO COc1ccc(C2(C(=O)NC[C@]3(O)CC[NH2+]C3)CC2)cc1 ZINC000072145272 176324735 /nfs/dbraw/zinc/32/47/35/176324735.db2.gz NUSLDKZACZYZHB-HNNXBMFYSA-N 1 0 290.363 0.567 50 0 CCAARO O=C(CCc1cccnc1)NC[C@@H]1CC[NH2+]C[C@H]1O ZINC000072153059 176327852 /nfs/dbraw/zinc/32/78/52/176327852.db2.gz KZMFNRBVQSTKST-QWHCGFSZSA-N 1 0 263.341 0.101 50 0 CCAARO CN(Cc1cc2n(n1)CCC[NH2+]C2)C[C@@H]1COCCO1 ZINC000072154531 176328259 /nfs/dbraw/zinc/32/82/59/176328259.db2.gz BFPHGCUFXHXYME-CQSZACIVSA-N 1 0 280.372 0.224 50 0 CCAARO O=C(C[C@@H]1COCC[NH2+]1)NCc1cn2ccsc2n1 ZINC000072157751 176329271 /nfs/dbraw/zinc/32/92/71/176329271.db2.gz VDHZPZPYDGUUSF-SECBINFHSA-N 1 0 280.353 0.391 50 0 CCAARO OCC1CCN(Cc2cc3n(n2)CCC[NH2+]C3)CC1 ZINC000072159043 176329579 /nfs/dbraw/zinc/32/95/79/176329579.db2.gz QIKMDCRQBLRWNR-UHFFFAOYSA-N 1 0 264.373 0.581 50 0 CCAARO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)Cc1ccon1 ZINC000072300130 176364420 /nfs/dbraw/zinc/36/44/20/176364420.db2.gz GESBMRIWCITUBS-CMPLNLGQSA-N 1 0 285.369 0.673 50 0 CCAARO CCc1cc(N[C@H]2C[NH2+]C[C@@H]2OC)n2nccc2n1 ZINC000072425793 176401548 /nfs/dbraw/zinc/40/15/48/176401548.db2.gz ROTOKNAMLGDVBL-QWRGUYRKSA-N 1 0 261.329 0.690 50 0 CCAARO CC[C@H](O)CN1CC[NH+](CC2CCOCC2)CC1 ZINC000077176299 177230283 /nfs/dbraw/zinc/23/02/83/177230283.db2.gz CQBARVZXZXQUGB-AWEZNQCLSA-N 1 0 256.390 0.802 50 0 CCAARO O[C@@]1(C[NH+]2CCCC2)COCCN(c2nccs2)C1 ZINC000077521235 177277489 /nfs/dbraw/zinc/27/74/89/177277489.db2.gz VKECLTLGESHQRI-CYBMUJFWSA-N 1 0 283.397 0.807 50 0 CCAARO CC[C@@H]1[C@@H](C(=O)NCC2(C(=O)OC)CC2)CC[N@@H+]1C ZINC000521396369 260075350 /nfs/dbraw/zinc/07/53/50/260075350.db2.gz RDSNHEPPBKTCLL-WDEREUQCSA-N 1 0 268.357 0.786 50 0 CCAARO COCCn1nc(C[C@H]2CCCC[C@H]2[NH3+])n(C)c1=O ZINC000685942978 545870813 /nfs/dbraw/zinc/87/08/13/545870813.db2.gz PCUJNQQSFJOLPV-GHMZBOCLSA-N 1 0 268.361 0.288 50 0 CCAARO C[N@@H+]1C[C@H](NC(=O)c2ccc(F)cc2F)C[C@H]1CO ZINC000222352271 544820014 /nfs/dbraw/zinc/82/00/14/544820014.db2.gz VTOPACPASIGXCM-ZJUUUORDSA-N 1 0 270.279 0.760 50 0 CCAARO [NH3+][C@H]1[C@H]2CCO[C@H]2[C@@H]1NC(=O)COc1ccccc1Cl ZINC000222556526 544821516 /nfs/dbraw/zinc/82/15/16/544821516.db2.gz ILBMNYIMMVTHKI-DSMZTOPNSA-N 1 0 296.754 0.950 50 0 CCAARO CCOc1ccc(OC[C@H](O)CN2CCNC(=O)C2)cc1 ZINC000032774684 260145508 /nfs/dbraw/zinc/14/55/08/260145508.db2.gz NGLMFADHHTZXJZ-GFCCVEGCSA-N 1 0 294.351 0.257 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)c2cnn(-c3ccc(F)cc3)n2)C1 ZINC000237853240 274963004 /nfs/dbraw/zinc/96/30/04/274963004.db2.gz YSEXQMFLGMJJES-JTQLQIEISA-N 1 0 275.287 0.580 50 0 CCAARO CCC[C@@H](CNC(=O)c1nnc2nc(C)ccn21)[NH+](C)C ZINC000426697254 276022976 /nfs/dbraw/zinc/02/29/76/276022976.db2.gz BOWITQUDELUXRF-NSHDSACASA-N 1 0 290.371 0.893 50 0 CCAARO COC1CCN(C(=O)[C@@H]2CCCN2C2CC[NH2+]CC2)CC1 ZINC000038043091 277194142 /nfs/dbraw/zinc/19/41/42/277194142.db2.gz WFIJLQCROUTISY-HNNXBMFYSA-N 1 0 295.427 0.840 50 0 CCAARO CC(C)c1nn(C)c(N2CCOCC2)c1C[NH2+][C@H](C)CO ZINC000058432632 278092110 /nfs/dbraw/zinc/09/21/10/278092110.db2.gz GTVWTEFYXXBCBI-GFCCVEGCSA-N 1 0 296.415 0.851 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@H]2CCCC[C@@H]2C[NH3+])cn1C ZINC000089108115 279104609 /nfs/dbraw/zinc/10/46/09/279104609.db2.gz IMNSIVCKRCJSNO-MNOVXSKESA-N 1 0 286.401 0.524 50 0 CCAARO CCN(C[C@@H]1CCC[NH2+]C1)[C@H]1CCS(=O)(=O)C1 ZINC000261542238 279219444 /nfs/dbraw/zinc/21/94/44/279219444.db2.gz OCLDYOOVPYGQBX-NEPJUHHUSA-N 1 0 260.403 0.495 50 0 CCAARO C[C@@H]1CN(C[C@@H]2CCCN2C(=O)C[NH2+]C2CC2)C[C@@H](C)O1 ZINC000237408206 288188453 /nfs/dbraw/zinc/18/84/53/288188453.db2.gz XBMATRVRGHEEFX-NFAWXSAZSA-N 1 0 295.427 0.839 50 0 CCAARO Cc1c([N-]C(=O)Nc2[s+]nn(C)c2C)[s+]nn1C ZINC000000501305 280245500 /nfs/dbraw/zinc/24/55/00/280245500.db2.gz PMNOIAVUBHXSDH-UHFFFAOYSA-O 1 0 286.386 0.509 50 0 CCAARO C[NH+](C)[C@@H](CNC(=O)CN1CCCCCC1=O)C1CC1 ZINC000055719504 289277197 /nfs/dbraw/zinc/27/71/97/289277197.db2.gz WWGDMFXGXGABKA-ZDUSSCGKSA-N 1 0 281.400 0.845 50 0 CCAARO C[N@@H+]1CC[C@H](NC(=O)CC(N)=O)[C@H]1c1ccccc1 ZINC000270618355 290201912 /nfs/dbraw/zinc/20/19/12/290201912.db2.gz GSKKMWGKERMKIR-SMDDNHRTSA-N 1 0 261.325 0.423 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)[C@@H]2CC[C@H](C(F)(F)F)NC2=O)C1 ZINC000178351505 303469948 /nfs/dbraw/zinc/46/99/48/303469948.db2.gz HJWPCGNRQAKOHE-BWZBUEFSSA-N 1 0 279.262 0.003 50 0 CCAARO O=C(NCc1noc(-c2ccco2)n1)[C@H]1C=CC[NH2+]1 ZINC000534588900 328316962 /nfs/dbraw/zinc/31/69/62/328316962.db2.gz TVXMVGHYSDEUPV-MRVPVSSYSA-N 1 0 260.253 0.474 50 0 CCAARO CCC[C@H](CNc1ncc(F)c(NC)n1)[NH+](C)C ZINC000534590050 328317780 /nfs/dbraw/zinc/31/77/80/328317780.db2.gz RZMHIOHQOFUAJQ-SECBINFHSA-N 1 0 255.341 0.643 50 0 CCAARO Cc1ccc(F)cc1S(=O)(=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000534590192 328317919 /nfs/dbraw/zinc/31/79/19/328317919.db2.gz AYTOSXIRERIUAH-GHMZBOCLSA-N 1 0 288.344 0.135 50 0 CCAARO C[C@H](Cn1ccnc1)[NH2+]CC1(CN2CCOCC2)CC1 ZINC000534590733 328318100 /nfs/dbraw/zinc/31/81/00/328318100.db2.gz HEHFKLWAHYTOEQ-CQSZACIVSA-N 1 0 278.400 0.974 50 0 CCAARO O=C([C@@H]1C=CC[NH2+]1)N1CCC(Cn2ccnc2)CC1 ZINC000534590728 328318103 /nfs/dbraw/zinc/31/81/03/328318103.db2.gz ZWWGNOPTVRXOBU-ZDUSSCGKSA-N 1 0 260.341 0.650 50 0 CCAARO Cn1c(SCCn2cnnc2)nnc1C1CC[NH2+]CC1 ZINC000534633543 328332531 /nfs/dbraw/zinc/33/25/31/328332531.db2.gz PMQDXDFEUUEYLP-UHFFFAOYSA-N 1 0 293.400 0.666 50 0 CCAARO Cc1ccn2cc(CNC(=O)[C@@H]3C=CC[NH2+]3)nc2c1 ZINC000534640966 328336353 /nfs/dbraw/zinc/33/63/53/328336353.db2.gz YOQMWZYDAYTRMI-LBPRGKRZSA-N 1 0 256.309 0.787 50 0 CCAARO C[C@H]1C[NH2+]CC[C@H]1NS(=O)(=O)CCOc1ccccc1 ZINC000534647179 328342680 /nfs/dbraw/zinc/34/26/80/328342680.db2.gz CAHIJIJDQHICSC-GXTWGEPZSA-N 1 0 298.408 0.983 50 0 CCAARO CCCn1ccnc1CNC(=O)[C@@H](C)C[NH+]1CCOCC1 ZINC000534665401 328345141 /nfs/dbraw/zinc/34/51/41/328345141.db2.gz XNUJERVGIDGYOC-ZDUSSCGKSA-N 1 0 294.399 0.878 50 0 CCAARO O=C(N[C@H]1CC[C@H](O)CC1)[C@@H]1CC12CC[NH2+]CC2 ZINC000253124736 328450119 /nfs/dbraw/zinc/45/01/19/328450119.db2.gz KUEQXGSJOXZKAO-SRVKXCTJSA-N 1 0 252.358 0.796 50 0 CCAARO CC1(C)C[NH+](CCCC(=O)NC(N)=O)CC(C)(C)O1 ZINC000190562602 328801911 /nfs/dbraw/zinc/80/19/11/328801911.db2.gz FTVSDLXNVMNEQV-UHFFFAOYSA-N 1 0 271.361 0.851 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N1CCC(Cn2ccnn2)CC1 ZINC000097234151 329526778 /nfs/dbraw/zinc/52/67/78/329526778.db2.gz KRSSXWSRXXPFGL-LBPRGKRZSA-N 1 0 265.361 0.500 50 0 CCAARO O=C(NCCOC[C@@H]1CCCO1)[C@H]1CCC[NH2+]C1 ZINC000155970185 329528306 /nfs/dbraw/zinc/52/83/06/329528306.db2.gz SCYGLBDBWCWMQL-RYUDHWBXSA-N 1 0 256.346 0.298 50 0 CCAARO CS[C@H](CO)[C@H](C)NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000096485620 534076538 /nfs/dbraw/zinc/07/65/38/534076538.db2.gz LLLCCAMDOWWHLW-HBNTYKKESA-N 1 0 260.403 0.557 50 0 CCAARO CN1CC2(CC[NH+]([C@H]3CCSC3)CC2)OCC1=O ZINC000670434677 545234672 /nfs/dbraw/zinc/23/46/72/545234672.db2.gz NKDALKPTONGOCD-NSHDSACASA-N 1 0 270.398 0.815 50 0 CCAARO CNC(=O)C[C@H]1CC[N@H+](Cc2[nH]cc(C)c(=O)c2C)C1 ZINC000670435749 545234678 /nfs/dbraw/zinc/23/46/78/545234678.db2.gz IOGPYWCRJPGZIS-GFCCVEGCSA-N 1 0 277.368 0.950 50 0 CCAARO Cn1nccc1C[N@@H+]1CCC[C@@H](c2nnc(CO)n2C)C1 ZINC000670439022 545235095 /nfs/dbraw/zinc/23/50/95/545235095.db2.gz CGYBAYHMNGIAOS-LLVKDONJSA-N 1 0 290.371 0.421 50 0 CCAARO Cc1cc(C)n(C[C@@H](C)[NH2+]CCc2ncnn2C)n1 ZINC000670451862 545236062 /nfs/dbraw/zinc/23/60/62/545236062.db2.gz FNNCMAUHIPZODP-LLVKDONJSA-N 1 0 262.361 0.849 50 0 CCAARO CC(C)=CCC[N@@H+]1C[C@H](O)[C@@H](N2CCOCC2)C1 ZINC000670456869 545236336 /nfs/dbraw/zinc/23/63/36/545236336.db2.gz LUGSPXHMQLWYCT-KBPBESRZSA-N 1 0 254.374 0.720 50 0 CCAARO CCNC(=O)N1CCC(NC(=O)[C@@H]2CCCC[N@@H+]2C)CC1 ZINC000670472533 545237222 /nfs/dbraw/zinc/23/72/22/545237222.db2.gz DVKUTLNAJLOSIT-ZDUSSCGKSA-N 1 0 296.415 0.781 50 0 CCAARO CN(C)C1=NC2(CC[NH+](Cc3cncs3)CC2)C(=O)N1 ZINC000670474085 545237485 /nfs/dbraw/zinc/23/74/85/545237485.db2.gz FUQXMBFRSDRLBW-UHFFFAOYSA-N 1 0 293.396 0.525 50 0 CCAARO Cc1cc(=O)n(CC[NH+](C)C[C@H]2CCCCO2)c(=O)[nH]1 ZINC000253536680 566831800 /nfs/dbraw/zinc/83/18/00/566831800.db2.gz KMDKAHLSVIXRTM-GFCCVEGCSA-N 1 0 281.356 0.758 50 0 CCAARO CC(C)(C)S(=O)(=O)CCNC1=[NH+]CCCCN1 ZINC000521396972 566977316 /nfs/dbraw/zinc/97/73/16/566977316.db2.gz ZGNXDZXQJJUKFO-UHFFFAOYSA-N 1 0 261.391 0.529 50 0 CCAARO COC[C@@H](C)CC(=O)Nc1ccn([C@H]2CC[NH2+]C2)n1 ZINC000547691413 567945738 /nfs/dbraw/zinc/94/57/38/567945738.db2.gz SSLJSZUNENDEAL-QWRGUYRKSA-N 1 0 266.345 1.029 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2cnn(C)c2)C[C@H]1[NH+](C)C ZINC000257366219 581837044 /nfs/dbraw/zinc/83/70/44/581837044.db2.gz ODURCHBCXMOCMI-YXCITZCRSA-N 1 0 276.384 0.932 50 0 CCAARO COc1cc(OC)nc(NCC[N@@H+]2CCC[C@H](CO)C2)n1 ZINC000952965102 617215882 /nfs/dbraw/zinc/21/58/82/617215882.db2.gz DBOWZNLNBHIQOV-NSHDSACASA-N 1 0 296.371 0.610 50 0 CCAARO CSC[C@@H](C)C(=O)N1CC(N2CC[C@H](O)C2)C1 ZINC000888094410 617247739 /nfs/dbraw/zinc/24/77/39/617247739.db2.gz XUKVRKZLLMIVER-KOLCDFICSA-N 1 0 258.387 0.263 50 0 CCAARO CN(CC1CC[NH+](C)CC1)C(=O)/C=C/c1cnc(N)nc1 ZINC000952971708 616168694 /nfs/dbraw/zinc/16/86/94/616168694.db2.gz MHNFUXFIKREPRK-ONEGZZNKSA-N 1 0 289.383 0.872 50 0 CCAARO CN(C[C@@H]1Cc2ccccc2CN1C)S(C)(=O)=O ZINC000952971742 616514812 /nfs/dbraw/zinc/51/48/12/616514812.db2.gz TWUQVCICJLFPOQ-ZDUSSCGKSA-N 1 0 268.382 0.935 50 0 CCAARO COc1ccc(Cc2nc(CC[NH3+])cc(=O)[nH]2)cc1OC ZINC000023478884 623474628 /nfs/dbraw/zinc/47/46/28/623474628.db2.gz WCKBNMSZXHUTDN-UHFFFAOYSA-N 1 0 289.335 0.879 50 0 CCAARO C[C@H]1CCCC[N@@H+]1C1CN(CCn2cc[nH]c2=O)C1 ZINC000244734733 630843702 /nfs/dbraw/zinc/84/37/02/630843702.db2.gz NKYBMAHITGKKAI-LBPRGKRZSA-N 1 0 264.373 0.735 50 0 CCAARO Cc1ccccc1[C@@H]1CN(C(=O)[C@@H]([NH3+])CO)CCO1 ZINC000888095802 631287741 /nfs/dbraw/zinc/28/77/41/631287741.db2.gz GWWSTPSMJRBBPW-STQMWFEESA-N 1 0 264.325 0.215 50 0 CCAARO O=C1N(CC2CCC2)CCC[C@@]1(O)C[N@@H+]1CCCOCC1 ZINC000012703004 650047810 /nfs/dbraw/zinc/04/78/10/650047810.db2.gz WNDJVODZUKHBOJ-MRXNPFEDSA-N 1 0 296.411 0.862 50 0 CCAARO C[NH+](C)CCN1C(=O)CC[C@H]1CCNC(=O)c1cn[nH]c1 ZINC000299793388 632876951 /nfs/dbraw/zinc/87/69/51/632876951.db2.gz JDAXOXXFZUSBHT-LBPRGKRZSA-N 1 0 293.371 0.082 50 0 CCAARO C[C@H]([NH2+]CC(C)(C)N1CCOCC1)c1nncn1C ZINC000952966581 649613131 /nfs/dbraw/zinc/61/31/31/649613131.db2.gz KLJYAIQGMBDAQS-NSHDSACASA-N 1 0 267.377 0.577 50 0 CCAARO C[NH+](C)[C@H]1CCCN(c2ncccc2S(N)(=O)=O)C1 ZINC000078674493 721886747 /nfs/dbraw/zinc/88/67/47/721886747.db2.gz VSSDOJIRMSPYQS-JTQLQIEISA-N 1 0 284.385 0.259 50 0 CCAARO [NH3+]CCN(C1CCOCC1)S(=O)(=O)Cc1ccccc1 ZINC000675020318 811835923 /nfs/dbraw/zinc/83/59/23/811835923.db2.gz VSMPEFZLMUCYBF-UHFFFAOYSA-N 1 0 298.408 0.956 50 0 CCAARO CN(C)C(=O)CSc1nnc(C2CC[NH2+]CC2)n1C ZINC000426478193 812829898 /nfs/dbraw/zinc/82/98/98/812829898.db2.gz WOBBKIPGPYVGJU-UHFFFAOYSA-N 1 0 283.401 0.462 50 0 CCAARO [NH3+]C[C@@H]1CCN(C(=O)Cn2c3ccccc3oc2=O)C1 ZINC000032511674 816274797 /nfs/dbraw/zinc/27/47/97/816274797.db2.gz WVGHHONYAQTOLA-JTQLQIEISA-N 1 0 275.308 0.402 50 0 CCAARO Cc1n[nH]c(C)c1CC[NH2+][C@@H](C)CS(C)(=O)=O ZINC000821381969 821463626 /nfs/dbraw/zinc/46/36/26/821463626.db2.gz ZNLRPLBIBIWMOK-QMMMGPOBSA-N 1 0 259.375 0.592 50 0 CCAARO CCCc1cc(CNC(=O)[C@@H]([NH3+])Cc2cnc[nH]2)on1 ZINC000823009664 821501938 /nfs/dbraw/zinc/50/19/38/821501938.db2.gz ZXHGNSFOBVSOKU-LBPRGKRZSA-N 1 0 277.328 0.536 50 0 CCAARO CNC(=O)C[C@H]1CCN(Cc2nnc(C)s2)C1 ZINC000823821038 821539148 /nfs/dbraw/zinc/53/91/48/821539148.db2.gz PQIZGAPZODJZAR-SECBINFHSA-N 1 0 254.359 0.805 50 0 CCAARO Cc1c[nH]c(CN2CCC(O)(C[NH+](C)C)CC2)n1 ZINC000823683771 821531472 /nfs/dbraw/zinc/53/14/72/821531472.db2.gz AEQHEXGKCFCBAH-UHFFFAOYSA-N 1 0 252.362 0.607 50 0 CCAARO CN(CC(=O)NC1CC1)C[C@@H]1CC[N@H+](C)C1(C)C ZINC000823690493 821532070 /nfs/dbraw/zinc/53/20/70/821532070.db2.gz YNRNPXJSADUPPT-NSHDSACASA-N 1 0 253.390 0.927 50 0 CCAARO COC[C@@H]1CCCN1S(=O)(=O)NC1(C)CC[NH2+]CC1 ZINC000824371096 821628726 /nfs/dbraw/zinc/62/87/26/821628726.db2.gz WLMIKPZCSZNZBW-NSHDSACASA-N 1 0 291.417 0.074 50 0 CCAARO COCCOC1CC[NH+](CCn2cnnc2C)CC1 ZINC000824445043 821630957 /nfs/dbraw/zinc/63/09/57/821630957.db2.gz JSGPXTIWOORWCE-UHFFFAOYSA-N 1 0 268.361 0.714 50 0 CCAARO NC(=O)CCN1CCN(c2ccncc2F)CC1 ZINC000826835040 821675044 /nfs/dbraw/zinc/67/50/44/821675044.db2.gz GWWMPAPKWORJFE-UHFFFAOYSA-N 1 0 252.293 0.218 50 0 CCAARO Cc1nn(CCNC(=O)NC2CC[NH2+]CC2)c(C)c1C ZINC000828015616 821720789 /nfs/dbraw/zinc/72/07/89/821720789.db2.gz LSFZVLCUNGUGPD-UHFFFAOYSA-N 1 0 279.388 0.860 50 0 CCAARO C[N@H+](CC[C@H]1CCS(=O)(=O)C1)CC1(CO)CCC1 ZINC000828685868 821804799 /nfs/dbraw/zinc/80/47/99/821804799.db2.gz HOJANTGRXYHVAN-LBPRGKRZSA-N 1 0 275.414 0.906 50 0 CCAARO COc1cc(NCCC[N@@H+]2CCCC[C@H]2CO)nc(N)n1 ZINC000828710792 821810693 /nfs/dbraw/zinc/81/06/93/821810693.db2.gz FPEKJHSEVUMFGJ-NSHDSACASA-N 1 0 295.387 0.716 50 0 CCAARO Cc1nonc1CC(=O)NCCC[N@@H+]1CCCC[C@H]1CO ZINC000828710814 821811005 /nfs/dbraw/zinc/81/10/05/821811005.db2.gz JEGVIBAMPZNXKK-LBPRGKRZSA-N 1 0 296.371 0.274 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@@H](CO)C1)c1cncc(F)c1 ZINC000828711166 821814137 /nfs/dbraw/zinc/81/41/37/821814137.db2.gz MMKKCKJNYJMTTE-LLVKDONJSA-N 1 0 281.331 0.655 50 0 CCAARO O=C([C@H]1C=CC[NH2+]1)N1CCOc2ccc(CO)cc2C1 ZINC000828827016 821836908 /nfs/dbraw/zinc/83/69/08/821836908.db2.gz BVUGWXBGCLKAOH-CYBMUJFWSA-N 1 0 274.320 0.428 50 0 CCAARO O[C@@H]1CN(c2ncccn2)CC[N@@H+](C2CCSCC2)C1 ZINC000219633222 839590850 /nfs/dbraw/zinc/59/08/50/839590850.db2.gz CWCLWVFWFMECFS-ZDUSSCGKSA-N 1 0 294.424 0.855 50 0 CCAARO Cc1cc(C[NH+]2C[C@H](C(N)=O)[C@@H](C(N)=O)C2)ccc1F ZINC000585116763 839606334 /nfs/dbraw/zinc/60/63/34/839606334.db2.gz HQVXAPGZSPIOGF-QWRGUYRKSA-N 1 0 279.315 0.153 50 0 CCAARO CCCCNC(=O)N1CC[NH+]([C@@H]2CCOC[C@H]2OC)CC1 ZINC000952880225 841584015 /nfs/dbraw/zinc/58/40/15/841584015.db2.gz CBURBYHHBZLDAF-ZIAGYGMSSA-N 1 0 299.415 0.918 50 0 CCAARO C[NH2+]C[C@H](O)[C@@H](C)C(=O)N(C)CCOc1ccccc1F ZINC000952883520 841588595 /nfs/dbraw/zinc/58/85/95/841588595.db2.gz MXBQSRUYMBQXSD-YPMHNXCESA-N 1 0 298.358 0.879 50 0 CCAARO COc1c[nH]c(CN2CCC[C@](O)(CO)C2)cc1=O ZINC000072159385 854028466 /nfs/dbraw/zinc/02/84/66/854028466.db2.gz HZAUAPMURXPIAE-CYBMUJFWSA-N 1 0 268.313 0.115 50 0 CCAARO O=C(N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+]1CCCC1)c1ccnnc1 ZINC000223889458 230399313 /nfs/dbraw/zinc/39/93/13/230399313.db2.gz GCPOGXNNRXJPKY-XJFOESAGSA-N 1 0 288.351 0.458 50 0 CCAARO Cc1noc([C@H]([NH2+]CCCNS(C)(=O)=O)C(C)C)n1 ZINC000095987486 185056738 /nfs/dbraw/zinc/05/67/38/185056738.db2.gz NCEJYCYUQUDWKL-SNVBAGLBSA-N 1 0 290.389 0.604 50 0 CCAARO Cc1nc(N2CCC3(CC2)OCCC[C@@H]3O)cc(N)[nH+]1 ZINC000095354544 349601572 /nfs/dbraw/zinc/60/15/72/349601572.db2.gz SVCJHWDJZUYJQN-NSHDSACASA-N 1 0 278.356 0.878 50 0 CCAARO COC(=O)[C@@H](O)C1CC[NH+](CCc2ccccn2)CC1 ZINC000095432436 349610897 /nfs/dbraw/zinc/61/08/97/349610897.db2.gz LDSQDDGJARAGSB-AWEZNQCLSA-N 1 0 278.352 0.870 50 0 CCAARO CC(C)[NH+](CCOC(=O)[C@H]1CCC(=O)N1)C(C)C ZINC000096028156 349616709 /nfs/dbraw/zinc/61/67/09/349616709.db2.gz ZNKYPLWRRFDUCH-LLVKDONJSA-N 1 0 256.346 0.927 50 0 CCAARO COC[C@H]([NH2+]CC(=O)N1C[C@H](C)O[C@@H](C)C1)C1CC1 ZINC000097049010 349625215 /nfs/dbraw/zinc/62/52/15/349625215.db2.gz VVRNLCDGEQVBQL-GVXVVHGQSA-N 1 0 270.373 0.637 50 0 CCAARO Cn1cc(C[NH2+]Cc2ccnc(N3CCOCC3)c2)cn1 ZINC000097197973 349632615 /nfs/dbraw/zinc/63/26/15/349632615.db2.gz CNRNTYMNAFMICR-UHFFFAOYSA-N 1 0 287.367 0.942 50 0 CCAARO [NH3+]C[C@H](NS(=O)(=O)Cc1ccccc1F)C1CC1 ZINC000097229365 349635453 /nfs/dbraw/zinc/63/54/53/349635453.db2.gz HCFXLDWFRRVJIX-LBPRGKRZSA-N 1 0 272.345 0.982 50 0 CCAARO CC(C)(C)NC(=O)CN1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000097356888 349638970 /nfs/dbraw/zinc/63/89/70/349638970.db2.gz BPLFRESWPLREBG-CYBMUJFWSA-N 1 0 283.416 0.555 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)Cn1c2ccccc2[nH]c1=O ZINC000125652519 187195200 /nfs/dbraw/zinc/19/52/00/187195200.db2.gz WMXULQQEWLVOCF-JTQLQIEISA-N 1 0 274.324 0.150 50 0 CCAARO C[C@H]1CN(C(=O)c2cnc(-c3ccncc3)nc2)CC[NH2+]1 ZINC000097463622 349641685 /nfs/dbraw/zinc/64/16/85/349641685.db2.gz LIIBKRIROQBSAF-NSHDSACASA-N 1 0 283.335 0.973 50 0 CCAARO CC[NH+]1CCC(C(=O)NCCc2c[nH]cn2)CC1 ZINC000097528991 349643618 /nfs/dbraw/zinc/64/36/18/349643618.db2.gz BEKVLVAGVNRHRM-UHFFFAOYSA-N 1 0 250.346 0.800 50 0 CCAARO CN(CCn1cccn1)C(=O)C[C@@H]1CCC[N@@H+]1C ZINC000097632094 349644137 /nfs/dbraw/zinc/64/41/37/349644137.db2.gz SREZWVJINZRIAV-LBPRGKRZSA-N 1 0 250.346 0.826 50 0 CCAARO CC[C@H](C)S(=O)(=O)N1C[C@@H]2[C@@H](C[NH+](C)C)[C@@H]2C1 ZINC000101768309 349669323 /nfs/dbraw/zinc/66/93/23/349669323.db2.gz HTTVRKNAMRXDMU-FIQHERPVSA-N 1 0 260.403 0.854 50 0 CCAARO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000101134571 349661349 /nfs/dbraw/zinc/66/13/49/349661349.db2.gz GBVAMMGFBVZXEA-UHTWSYAYSA-N 1 0 277.368 0.573 50 0 CCAARO CCn1ccs/c1=N/C1=[NH+]CCN1CCN(C)C ZINC000102195247 349676828 /nfs/dbraw/zinc/67/68/28/349676828.db2.gz DVTMMRVGJUTZSC-WYMLVPIESA-N 1 0 267.402 0.703 50 0 CCAARO CNC(=O)c1ccc(/C=C\C(=O)N2CC[C@@H]([NH3+])C2)cc1 ZINC000493598886 529934574 /nfs/dbraw/zinc/93/45/74/529934574.db2.gz ZGZWIXWFQLSKCJ-LLPBQKLSSA-N 1 0 273.336 0.619 50 0 CCAARO Cn1nccc1CCC(=O)NC[C@@H]1CCC[NH2+]C1 ZINC000097570849 185628589 /nfs/dbraw/zinc/62/85/89/185628589.db2.gz NJZTVQNOWYRZQK-LLVKDONJSA-N 1 0 250.346 0.469 50 0 CCAARO CC(C)(C)NC(=O)N1CC[NH+](C[C@@H](O)C2CC2)CC1 ZINC000085466765 179072001 /nfs/dbraw/zinc/07/20/01/179072001.db2.gz TVSIAAKCXQZFCK-GFCCVEGCSA-N 1 0 269.389 0.883 50 0 CCAARO C[N@H+](CCO)C[C@@H]1COCCN1C(=O)Cc1ccccc1 ZINC000085469996 179075403 /nfs/dbraw/zinc/07/54/03/179075403.db2.gz RNTKWJDCDBAHQW-OAHLLOKOSA-N 1 0 292.379 0.381 50 0 CCAARO O=c1cc(N2CC[NH2+]CC2)cnn1Cc1ccccc1 ZINC000261539033 137007322 /nfs/dbraw/zinc/00/73/22/137007322.db2.gz BKFXCUVUFZNICX-UHFFFAOYSA-N 1 0 270.336 0.701 50 0 CCAARO CCC[NH+]1CCC(NC(=S)NCCOC)CC1 ZINC000002771057 347972401 /nfs/dbraw/zinc/97/24/01/347972401.db2.gz ODWGRRQUALBUHI-UHFFFAOYSA-N 1 0 259.419 0.971 50 0 CCAARO C[C@H]1CCCC[N@@H+]1CC(=O)N1CCC(C(N)=O)CC1 ZINC000000520613 347948809 /nfs/dbraw/zinc/94/88/09/347948809.db2.gz SUMOHHJUUBHSKB-NSHDSACASA-N 1 0 267.373 0.585 50 0 CCAARO CCCCNC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000003605697 347985903 /nfs/dbraw/zinc/98/59/03/347985903.db2.gz FUZVROAZXLATIQ-UHFFFAOYSA-N 1 0 255.347 0.649 50 0 CCAARO [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004556746 347997908 /nfs/dbraw/zinc/99/79/08/347997908.db2.gz QCZYYEFXOBKCNQ-QWHCGFSZSA-N 1 0 293.367 0.255 50 0 endogenous,in-man CCAARO C[NH+](C)CCCNC(=O)C1CCN(c2ncccn2)CC1 ZINC000009484738 348013471 /nfs/dbraw/zinc/01/34/71/348013471.db2.gz DEEIBRMKGUGWHY-UHFFFAOYSA-N 1 0 291.399 0.761 50 0 CCAARO COCCNC(=O)NC(=O)C[N@@H+]1CCCC[C@H]1C ZINC000012971822 348023828 /nfs/dbraw/zinc/02/38/28/348023828.db2.gz BNMGTISGGHIBER-SNVBAGLBSA-N 1 0 257.334 0.333 50 0 CCAARO Cc1ccccc1CN1CCN(C(=O)[C@H](C)[NH3+])CC1 ZINC000019687632 348067391 /nfs/dbraw/zinc/06/73/91/348067391.db2.gz TVUMOJUVMQPOMS-ZDUSSCGKSA-N 1 0 261.369 0.986 50 0 CCAARO COc1ccccc1OCCOCCNCC[NH3+] ZINC000019772586 348069360 /nfs/dbraw/zinc/06/93/60/348069360.db2.gz YMSZTBGHSOJNDD-UHFFFAOYSA-N 1 0 254.330 0.639 50 0 CCAARO O=C1c2ccccc2C(=O)N1CCN1CC[NH2+]CC1 ZINC000019798399 348070605 /nfs/dbraw/zinc/07/06/05/348070605.db2.gz RNVRPMJIWZILNQ-UHFFFAOYSA-N 1 0 259.309 0.188 50 0 CCAARO C[C@H](CNC(=O)CN1C(=O)CC[C@H]1C)[NH+]1CCCCC1 ZINC000027734444 348101457 /nfs/dbraw/zinc/10/14/57/348101457.db2.gz QAZLCMKWZYNMJX-CHWSQXEVSA-N 1 0 281.400 0.988 50 0 CCAARO CCC[NH+]1CCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1 ZINC000032850947 348140405 /nfs/dbraw/zinc/14/04/05/348140405.db2.gz JQVFPGWFKYQICT-LLVKDONJSA-N 1 0 293.419 0.608 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)OCc2ccccc2)C[C@@H]1O ZINC000034507910 348150651 /nfs/dbraw/zinc/15/06/51/348150651.db2.gz IRKGMFWANMCSOS-RYUDHWBXSA-N 1 0 250.298 0.717 50 0 CCAARO CC(C)n1nccc1NC(=O)CN1CC[NH2+]CC1 ZINC000034958657 348153482 /nfs/dbraw/zinc/15/34/82/348153482.db2.gz LJVDOWLYODWXSW-UHFFFAOYSA-N 1 0 251.334 0.308 50 0 CCAARO c1cc(-c2noc(C3CC3)n2)nc(N2CC[NH2+]CC2)n1 ZINC000036532796 348167751 /nfs/dbraw/zinc/16/77/51/348167751.db2.gz CQBRIIWNMZEBIX-UHFFFAOYSA-N 1 0 272.312 0.814 50 0 CCAARO COc1ccc(F)cc1[C@H](C)NC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037043574 348183323 /nfs/dbraw/zinc/18/33/23/348183323.db2.gz WSPIYGYIVBKHAH-PEXQALLHSA-N 1 0 282.315 0.734 50 0 CCAARO O=C([C@H]1C[C@H](O)C[NH2+]1)N1CCC(Oc2ccccc2)CC1 ZINC000037650884 348197946 /nfs/dbraw/zinc/19/79/46/348197946.db2.gz ARPZWPJTEPVZGG-SWLSCSKDSA-N 1 0 290.363 0.779 50 0 CCAARO COc1ccc(CN(C)C(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1F ZINC000037758230 348200866 /nfs/dbraw/zinc/20/08/66/348200866.db2.gz CVOVIJHSIZSKFG-CMPLNLGQSA-N 1 0 282.315 0.516 50 0 CCAARO CN(CCOc1cccc(Cl)c1)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037802279 348206725 /nfs/dbraw/zinc/20/67/25/348206725.db2.gz PEBFSAZAWPQCKS-AAEUAGOBSA-N 1 0 298.770 0.900 50 0 CCAARO Cc1n[nH]cc1S(=O)(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000037840413 348212450 /nfs/dbraw/zinc/21/24/50/348212450.db2.gz HZYSZVWIFZYULP-SNVBAGLBSA-N 1 0 270.358 0.187 50 0 CCAARO O=C(NCc1ccccc1Br)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000042419514 348279961 /nfs/dbraw/zinc/27/99/61/348279961.db2.gz CNACNWKSDHSKOI-KOLCDFICSA-N 1 0 299.168 0.788 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@H]1CCC[NH2+]1 ZINC000053254547 348523519 /nfs/dbraw/zinc/52/35/19/348523519.db2.gz FGVCJOOANJNYSJ-JTQLQIEISA-N 1 0 272.374 0.067 50 0 CCAARO NC(=O)COc1ccc(/C=C\C(=O)N2CC[C@@H]([NH3+])C2)cc1 ZINC000254914883 352539185 /nfs/dbraw/zinc/53/91/85/352539185.db2.gz SJUXZSRBYSJOMS-GCLPIYDQSA-N 1 0 289.335 0.124 50 0 CCAARO Cn1cc(CNC(=O)[C@H](C[NH3+])c2ccccc2)cn1 ZINC000061612757 348656431 /nfs/dbraw/zinc/65/64/31/348656431.db2.gz BRPREEMVHYZKKH-CYBMUJFWSA-N 1 0 258.325 0.779 50 0 CCAARO COC(=O)c1cccn1C1CC[NH+]([C@H](C)C(N)=O)CC1 ZINC000058390660 348625771 /nfs/dbraw/zinc/62/57/71/348625771.db2.gz GMKUHAKTALPFAB-SNVBAGLBSA-N 1 0 279.340 0.785 50 0 CCAARO Cc1cc2n(n1)C[C@H](C[NH2+]C[C@@H]1CCS(=O)(=O)C1)CN2 ZINC000058341795 348626015 /nfs/dbraw/zinc/62/60/15/348626015.db2.gz SAIIQTPOFRYFQY-NWDGAFQWSA-N 1 0 298.412 0.258 50 0 CCAARO CC(=O)NCC1=CCCN(CC[NH+]2CCCC2)C1 ZINC000065410613 348714386 /nfs/dbraw/zinc/71/43/86/348714386.db2.gz KCMHCACAUDXHPR-UHFFFAOYSA-N 1 0 251.374 0.850 50 0 CCAARO [NH3+]CCc1nc2ccccc2c(NCCCc2nn[nH]n2)n1 ZINC000065406912 348714396 /nfs/dbraw/zinc/71/43/96/348714396.db2.gz DYPLTKHOJLDFND-UHFFFAOYSA-N 1 0 298.354 0.689 50 0 CCAARO CC[N@@H+]1CC[C@@H](CNC(=O)N[C@@H](C)c2nncn2C)C1 ZINC000065415723 348715586 /nfs/dbraw/zinc/71/55/86/348715586.db2.gz CBHSSNQDAAMVBS-QWRGUYRKSA-N 1 0 280.376 0.517 50 0 CCAARO C[C@H](CNC(=O)c1nn(C)c(=O)c2ccccc21)[NH+](C)C ZINC000065449477 348716380 /nfs/dbraw/zinc/71/63/80/348716380.db2.gz LLQLSWQPVMIBEJ-SNVBAGLBSA-N 1 0 288.351 0.613 50 0 CCAARO Cc1cc(NC(=O)NCC[NH+]2CCCC2)n(C)n1 ZINC000065454140 348717265 /nfs/dbraw/zinc/71/72/65/348717265.db2.gz UWTYLORXZNPPBF-UHFFFAOYSA-N 1 0 251.334 0.946 50 0 CCAARO CCn1c(CC2CC[NH+](C[C@H]3CCOC3)CC2)n[nH]c1=O ZINC000065526654 348720257 /nfs/dbraw/zinc/72/02/57/348720257.db2.gz GEGPTLRHFDVJJB-CYBMUJFWSA-N 1 0 294.399 0.882 50 0 CCAARO CN1C[C@H](C(=O)NC[C@@H](c2ccsc2)[NH+](C)C)CC1=O ZINC000065588475 348723318 /nfs/dbraw/zinc/72/33/18/348723318.db2.gz PZQXRMVCHYVSML-NEPJUHHUSA-N 1 0 295.408 0.945 50 0 CCAARO COc1ccccc1S(=O)(=O)NC(C)(C)C[NH3+] ZINC000063020690 348676006 /nfs/dbraw/zinc/67/60/06/348676006.db2.gz CFXSNPTXEOPYLV-UHFFFAOYSA-N 1 0 258.343 0.711 50 0 CCAARO CCc1ccc(CN(CCOC)C(=O)[C@H]([NH3+])CO)cc1 ZINC000065371315 348711626 /nfs/dbraw/zinc/71/16/26/348711626.db2.gz GBBLHKZLWOOULS-CQSZACIVSA-N 1 0 280.368 0.544 50 0 CCAARO COc1ccc(Cc2ncc3c(n2)CN(C(=O)C[NH3+])C3)cc1 ZINC000067540067 348777739 /nfs/dbraw/zinc/77/77/39/348777739.db2.gz LGNXNRLGYGMDTE-UHFFFAOYSA-N 1 0 298.346 0.877 50 0 CCAARO CCN(CC[NH+](C)C)C(=O)[C@H](N)c1c(C)n[nH]c1C ZINC000067655069 348780503 /nfs/dbraw/zinc/78/05/03/348780503.db2.gz CYDANHCFDASGGQ-GFCCVEGCSA-N 1 0 267.377 0.436 50 0 CCAARO O=C1NC(=O)[C@@](Cc2ccccc2)(C2CC[NH2+]CC2)N1 ZINC000067654380 348780885 /nfs/dbraw/zinc/78/08/85/348780885.db2.gz JJNMDWYPBRXABC-OAHLLOKOSA-N 1 0 273.336 0.807 50 0 CCAARO O=C(Nn1cnnc1)[C@H]1CCC[N@H+](Cc2ccco2)C1 ZINC000067726605 348783349 /nfs/dbraw/zinc/78/33/49/348783349.db2.gz PSQFPOCJESUNTE-NSHDSACASA-N 1 0 275.312 0.853 50 0 CCAARO CCc1nn(C)c(Cl)c1CN1CCO[C@H](C[NH3+])C1 ZINC000067770010 348784219 /nfs/dbraw/zinc/78/42/19/348784219.db2.gz MRERPZZMZKWSIQ-SECBINFHSA-N 1 0 272.780 0.795 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)C1Cc2ccccc2C1 ZINC000067821805 348785807 /nfs/dbraw/zinc/78/58/07/348785807.db2.gz XTHZDVDBFOSNCR-KBPBESRZSA-N 1 0 287.363 0.076 50 0 CCAARO CCCn1nc(C)c(CNC(=O)[C@@H]2C[C@H]([NH3+])CN2C)c1C ZINC000067834481 348786694 /nfs/dbraw/zinc/78/66/94/348786694.db2.gz IILCXPBPSLGBLW-JSGCOSHPSA-N 1 0 293.415 0.558 50 0 CCAARO COCCOCC(=O)N1CC[C@]2(C1)CCC[NH2+]C2 ZINC000067894463 348789181 /nfs/dbraw/zinc/78/91/81/348789181.db2.gz WYTMQHVILGNXAQ-CYBMUJFWSA-N 1 0 256.346 0.252 50 0 CCAARO COc1cccc([C@@H](C)NC(=O)[C@@H]2C[C@H]([NH3+])CN2C)c1 ZINC000067908535 348790468 /nfs/dbraw/zinc/79/04/68/348790468.db2.gz WJWWJTOHPJMEQX-OSMZGAPFSA-N 1 0 277.368 0.904 50 0 CCAARO O=C([C@H]1CCC[N@@H+]1C[C@H]1CCCCO1)N1CCOCC1 ZINC000068521855 348814711 /nfs/dbraw/zinc/81/47/11/348814711.db2.gz ADHBFVVWONAHJT-ZIAGYGMSSA-N 1 0 282.384 0.879 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)CC[C@H]2CCCCO2)CCO1 ZINC000069383596 348843778 /nfs/dbraw/zinc/84/37/78/348843778.db2.gz JCLRKXCBYMZIHL-NEPJUHHUSA-N 1 0 256.346 0.522 50 0 CCAARO C[C@H]([NH2+]C[C@@H]1CN(C)CCO1)C(=O)NC1CCC(C)CC1 ZINC000069565060 348852166 /nfs/dbraw/zinc/85/21/66/348852166.db2.gz UXWMHRVGOWBWCO-OOJKYFRXSA-N 1 0 297.443 0.990 50 0 CCAARO CC(C)c1nnc(CNCC2CC[NH+](CCO)CC2)o1 ZINC000069601243 348854320 /nfs/dbraw/zinc/85/43/20/348854320.db2.gz HLJHQWHJFBKUAG-UHFFFAOYSA-N 1 0 282.388 0.987 50 0 CCAARO CN1CCO[C@@H](C[NH2+]CCOCC(F)(F)F)C1 ZINC000069601412 348854657 /nfs/dbraw/zinc/85/46/57/348854657.db2.gz IRRNDLMIIQOOQW-VIFPVBQESA-N 1 0 256.268 0.486 50 0 CCAARO CC(C)(C)[C@@H](O)C[NH+]1CCN(C(=O)[C@@H]2CCOC2)CC1 ZINC000069771709 348860871 /nfs/dbraw/zinc/86/08/71/348860871.db2.gz HPZXEUFHBWKESC-OLZOCXBDSA-N 1 0 284.400 0.574 50 0 CCAARO Cc1csc(NC(=O)C[NH2+][C@@H]2CCc3ncnn3C2)n1 ZINC000069872059 348864276 /nfs/dbraw/zinc/86/42/76/348864276.db2.gz FJMNVOLLQQUOKG-SECBINFHSA-N 1 0 292.368 0.586 50 0 CCAARO CCOCC(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069952094 348867828 /nfs/dbraw/zinc/86/78/28/348867828.db2.gz NFHFQSRWVSLXQD-LBPRGKRZSA-N 1 0 272.389 0.574 50 0 CCAARO Nc1nccc(N2CC[C@@H]([NH+]3CCCCCC3)[C@H](O)C2)n1 ZINC000071758900 348910400 /nfs/dbraw/zinc/91/04/00/348910400.db2.gz LLHRVBPKIHBXNA-CHWSQXEVSA-N 1 0 291.399 0.874 50 0 CCAARO Cc1cnn(CC[NH2+]C[C@H](O)CN2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000072253946 348916845 /nfs/dbraw/zinc/91/68/45/348916845.db2.gz VXPVSZPXTQKVFL-ZNMIVQPWSA-N 1 0 296.415 0.251 50 0 CCAARO C[N@@H+]1CCC[C@@H]1C(=O)N1CCC[C@@H]1Cn1cccn1 ZINC000072253044 348917302 /nfs/dbraw/zinc/91/73/02/348917302.db2.gz BDCQWHFLPYGNGG-CHWSQXEVSA-N 1 0 262.357 0.968 50 0 CCAARO CC1CC[NH+](C[C@@H](O)CN2CC(n3cccn3)C2)CC1 ZINC000072254016 348917350 /nfs/dbraw/zinc/91/73/50/348917350.db2.gz BRWQZLPYPGXCRT-OAHLLOKOSA-N 1 0 278.400 0.833 50 0 CCAARO C[NH+](C)C[C@H]1CN(c2ncnc3c2CCC3)CCO1 ZINC000072276588 348919043 /nfs/dbraw/zinc/91/90/43/348919043.db2.gz QOIWETWSYMLWDT-NSHDSACASA-N 1 0 262.357 0.732 50 0 CCAARO Cc1nn(CCO)c(C)c1NC(=O)[C@H]1CC[C@@H]([NH3+])C1 ZINC000072479517 348922290 /nfs/dbraw/zinc/92/22/90/348922290.db2.gz BZRIPTFMPBFOOF-WDEREUQCSA-N 1 0 266.345 0.558 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CC3(C[NH2+]C3)C2)cc1 ZINC000074934282 349015276 /nfs/dbraw/zinc/01/52/76/349015276.db2.gz GOQYFDVOQJGXBA-UHFFFAOYSA-N 1 0 252.339 0.589 50 0 CCAARO CCc1cnc(CN(C)[C@H]2CC[N@H+](C[C@H](O)COC)C2)o1 ZINC000078899713 349159160 /nfs/dbraw/zinc/15/91/60/349159160.db2.gz RIWOUXFCETYLNJ-STQMWFEESA-N 1 0 297.399 0.750 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)Cc2cccc(Cl)c2)C[C@H]1O ZINC000082120980 349291407 /nfs/dbraw/zinc/29/14/07/349291407.db2.gz MIYPRJUNIYQJDG-VXGBXAGGSA-N 1 0 268.744 0.803 50 0 CCAARO O=C(NC[C@@H]1C[C@H](F)C[NH2+]1)c1ccc(Cn2cccn2)o1 ZINC000082121102 349291423 /nfs/dbraw/zinc/29/14/23/349291423.db2.gz IBCOYWWVZLHHJP-QWRGUYRKSA-N 1 0 292.314 0.954 50 0 CCAARO CCC[C@@H]1C[N@H+](Cc2cc(=O)[nH]c(=O)[nH]2)C[C@H]1NC(C)=O ZINC000082146904 349292211 /nfs/dbraw/zinc/29/22/11/349292211.db2.gz KHCXYBMTMFZYFV-ZYHUDNBSSA-N 1 0 294.355 0.212 50 0 CCAARO Cc1cc([C@@H]2CCC[N@H+](CCCS(N)(=O)=O)C2)[nH]n1 ZINC000089599044 349395958 /nfs/dbraw/zinc/39/59/58/349395958.db2.gz HQULKDXUFOFQIT-LLVKDONJSA-N 1 0 286.401 0.576 50 0 CCAARO Cc1cc(NC(=O)CCN2CC[N@@H+](C)C[C@@H]2C)no1 ZINC000089605185 349397346 /nfs/dbraw/zinc/39/73/46/349397346.db2.gz KHYBDPJCUYIYSR-JTQLQIEISA-N 1 0 266.345 0.948 50 0 CCAARO CC[C@H]1CN(C(=O)C2(C(=O)NC)CC2)C[C@H]1[NH+](C)C ZINC000089948332 349415969 /nfs/dbraw/zinc/41/59/69/349415969.db2.gz YHEIECBIDZNDOR-WDEREUQCSA-N 1 0 267.373 0.311 50 0 CCAARO CCc1cc(C(=O)N2C[C@H]([NH3+])[C@@H](C3CC3)C2)cc(=O)[nH]1 ZINC000091476527 180166055 /nfs/dbraw/zinc/16/60/55/180166055.db2.gz UZBBRSQHAQKRPC-OLZOCXBDSA-N 1 0 275.352 0.747 50 0 CCAARO CN1CC[N@@H+](C2CCOCC2)C[C@]12CCNC(=O)CC2 ZINC000091486642 180167253 /nfs/dbraw/zinc/16/72/53/180167253.db2.gz DITYAGXWQFRSPL-HNNXBMFYSA-N 1 0 281.400 0.452 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1CCC[NH2+][C@@H]1C ZINC000091496864 180172362 /nfs/dbraw/zinc/17/23/62/180172362.db2.gz ZJBXYRJMJXBJBU-GMSGAONNSA-N 1 0 272.374 0.445 50 0 CCAARO [NH3+][C@H]1CC[C@@H](C(=O)N2CCN(Cc3ccccn3)CC2)C1 ZINC000091544576 180185679 /nfs/dbraw/zinc/18/56/79/180185679.db2.gz PWJMMHADEKKKLT-KGLIPLIRSA-N 1 0 288.395 0.853 50 0 CCAARO C[NH+](C)C[C@]1(O)CCCN(c2ccncn2)CC1 ZINC000091950761 180291248 /nfs/dbraw/zinc/29/12/48/180291248.db2.gz NRCLFBCZNJAEIJ-ZDUSSCGKSA-N 1 0 250.346 0.760 50 0 CCAARO C[N@H+](CCO)C[C@@H]1CN(Cc2ccc(F)cc2)C[C@@H]1CO ZINC000091876858 180278797 /nfs/dbraw/zinc/27/87/97/180278797.db2.gz ZBGYQTDNMAZOFV-HUUCEWRRSA-N 1 0 296.386 0.790 50 0 CCAARO C[C@@H]([NH2+]CCN1C(=O)CNC1=O)c1ccccc1N(C)C ZINC000134095155 350354421 /nfs/dbraw/zinc/35/44/21/350354421.db2.gz GTPQHPWQNOIFEZ-LLVKDONJSA-N 1 0 290.367 0.955 50 0 CCAARO C[NH+](C)[C@H]1CCN(Cc2c[nH]cn2)C[C@H]1CCCO ZINC000091998074 180302763 /nfs/dbraw/zinc/30/27/63/180302763.db2.gz YZOZFCQCDWYIQZ-OCCSQVGLSA-N 1 0 266.389 0.934 50 0 CCAARO COc1c(C[NH2+]C[C@@H]2CN(C3CC3)CCO2)c(C)nn1C ZINC000106380398 186111642 /nfs/dbraw/zinc/11/16/42/186111642.db2.gz YFVJYBDURJSAOM-CYBMUJFWSA-N 1 0 294.399 0.690 50 0 CCAARO Cc1cc(CN2CC[N@@H+](C[C@H](C)O)[C@@H](C)C2)no1 ZINC000106840881 186140053 /nfs/dbraw/zinc/14/00/53/186140053.db2.gz NKQONHMFOJZCGQ-QWRGUYRKSA-N 1 0 253.346 0.870 50 0 CCAARO Cc1ccc(O[C@H](C)CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000151724626 350509098 /nfs/dbraw/zinc/50/90/98/350509098.db2.gz XIYKTCFKMQSTIT-MBNYWOFBSA-N 1 0 278.352 0.601 50 0 CCAARO CC(C)(C)CC[NH+]1CCN([C@H]2CCC(=O)NC2=O)CC1 ZINC000170596442 350846794 /nfs/dbraw/zinc/84/67/94/350846794.db2.gz DFAYBLFELLCPQW-LBPRGKRZSA-N 1 0 281.400 0.845 50 0 CCAARO COC(=O)[C@@H](NC1CC[NH+](C(C)C)CC1)[C@H](C)O ZINC000191962575 351779584 /nfs/dbraw/zinc/77/95/84/351779584.db2.gz WZXCKALGLRFKGY-JQWIXIFHSA-N 1 0 258.362 0.371 50 0 CCAARO CCOC(=O)CO[C@H]1C[C@@H]([NH3+])[C@@H]2OC(C)(C)O[C@H]12 ZINC000205256587 351924692 /nfs/dbraw/zinc/92/46/92/351924692.db2.gz UBOHBTKTTNSMEV-YKDSUIRESA-N 1 0 259.302 0.186 50 0 CCAARO C[C@@H]1CN(C(=O)CCc2ccnn2C)[C@@H](C)C[NH2+]1 ZINC000214960879 351933815 /nfs/dbraw/zinc/93/38/15/351933815.db2.gz KHVRZFPYLWQXMU-MNOVXSKESA-N 1 0 250.346 0.562 50 0 CCAARO CCn1ncnc1CN1CCC[C@@H](N2CCCC2=O)C1 ZINC000216339424 351940778 /nfs/dbraw/zinc/94/07/78/351940778.db2.gz CRNDBCZQYLXFKH-GFCCVEGCSA-N 1 0 277.372 0.885 50 0 CCAARO CN(CCS(C)(=O)=O)C(=O)[C@H]1CCCCCC[C@H]1[NH3+] ZINC000225487525 352006963 /nfs/dbraw/zinc/00/69/63/352006963.db2.gz HNADMRSETSDLAB-NWDGAFQWSA-N 1 0 290.429 0.787 50 0 CCAARO COc1ccc2c(c1)OC[C@@H](NC(=O)C[NH+](C)C)C2 ZINC000225498113 352007011 /nfs/dbraw/zinc/00/70/11/352007011.db2.gz KCAJGLLICKOHLG-NSHDSACASA-N 1 0 264.325 0.677 50 0 CCAARO CCCn1nc(C(=O)N2CC([NH+](C)C)C2)ccc1=O ZINC000225526066 352008304 /nfs/dbraw/zinc/00/83/04/352008304.db2.gz VJAMZFXCRPIOTH-UHFFFAOYSA-N 1 0 264.329 0.039 50 0 CCAARO CN(CCC[NH+]1CCCC1)C(=O)N[C@H]1CC[S@@](=O)C1 ZINC000225582404 352009176 /nfs/dbraw/zinc/00/91/76/352009176.db2.gz OXTUAHMZFHZBKD-HXPMCKFVSA-N 1 0 287.429 0.635 50 0 CCAARO [NH3+]C1CC(c2cc(NCCN3CCCOC3=O)ncn2)C1 ZINC000218923186 351963198 /nfs/dbraw/zinc/96/31/98/351963198.db2.gz FAWPGBTWIDNEPQ-UHFFFAOYSA-N 1 0 291.355 0.936 50 0 CCAARO CC[C@H](CO)Nc1cc(C2CC(O)C2)[nH+]c(N)n1 ZINC000219287051 351966310 /nfs/dbraw/zinc/96/63/10/351966310.db2.gz OLYMUZAWHATCTK-QJAFJHJLSA-N 1 0 252.318 0.480 50 0 CCAARO CCC[C@H]([NH3+])C(=O)NCCc1nc(COC)no1 ZINC000219678031 351969397 /nfs/dbraw/zinc/96/93/97/351969397.db2.gz KYJWKKFQNLHELV-QMMMGPOBSA-N 1 0 256.306 0.002 50 0 CCAARO CN(C)c1cccc(C(=O)N2C[C@H]([NH+](C)C)C[C@H]2CO)c1 ZINC000220243247 351972363 /nfs/dbraw/zinc/97/23/63/351972363.db2.gz DULAYHNBBNCPCN-CABCVRRESA-N 1 0 291.395 0.890 50 0 CCAARO [NH3+][C@@H](C(=O)NCCc1cn[nH]c1)C1CCCCC1 ZINC000221447994 351979007 /nfs/dbraw/zinc/97/90/07/351979007.db2.gz DMNSILJSLAIHLP-GFCCVEGCSA-N 1 0 250.346 0.976 50 0 CCAARO O=C1OCCN1CC[N@H+]1CCC[C@@H]1[C@@H](O)C(F)(F)F ZINC000222069484 351981256 /nfs/dbraw/zinc/98/12/56/351981256.db2.gz KKBMDBPGXQYASG-RKDXNWHRSA-N 1 0 282.262 0.826 50 0 CCAARO CN(C)C(=O)NCC(=O)N1CCC[C@H](Cn2ccnc2)C1 ZINC000223640918 351988152 /nfs/dbraw/zinc/98/81/52/351988152.db2.gz XTYFWPZFANTJPP-GFCCVEGCSA-N 1 0 293.371 0.393 50 0 CCAARO CC[N@@H+]1CCC[C@@H](CNS(=O)(=O)C[C@H](C)OC)C1 ZINC000225428035 352004412 /nfs/dbraw/zinc/00/44/12/352004412.db2.gz RFUUNSGVMDZQJO-RYUDHWBXSA-N 1 0 278.418 0.673 50 0 CCAARO CNC(=O)[C@@H]1CCCC[C@H]1[NH2+]C[C@@H](O)C(F)(F)F ZINC000230186878 352107041 /nfs/dbraw/zinc/10/70/41/352107041.db2.gz JPJXXHPIWOTLFD-IWSPIJDZSA-N 1 0 268.279 0.804 50 0 CCAARO CC(C)C[N@@H+]1CC[C@H](C(=O)N(CC[NH+](C)C)CC(=O)[O-])C1 ZINC000236770309 352211786 /nfs/dbraw/zinc/21/17/86/352211786.db2.gz UQXXAKCYMVMOEI-ZDUSSCGKSA-N 1 0 299.415 0.439 50 0 CCAARO C[NH2+]CC(=O)N1CCO[C@@H](c2ccccc2F)C1 ZINC000237205766 352252647 /nfs/dbraw/zinc/25/26/47/352252647.db2.gz CEHDWJLERJBSJK-GFCCVEGCSA-N 1 0 252.289 0.945 50 0 CCAARO Cc1cc(F)ccc1CC(=O)NC[C@@]1(O)CCC[NH2+]C1 ZINC000244882628 352315160 /nfs/dbraw/zinc/31/51/60/352315160.db2.gz XVIFFOLPXWAVRV-OAHLLOKOSA-N 1 0 280.343 0.907 50 0 CCAARO Nc1nc(NCc2ccon2)cc([C@H]2C[C@@H](O)C2)[nH+]1 ZINC000244882711 352315454 /nfs/dbraw/zinc/31/54/54/352315454.db2.gz XWYYRBYGMHRHEL-OTSSQURYSA-N 1 0 261.285 0.897 50 0 CCAARO O=S(=O)(Cc1ccccc1F)N[C@@H]1CCC[NH2+]C1 ZINC000237841152 352285192 /nfs/dbraw/zinc/28/51/92/352285192.db2.gz YAOCDDQWBILOLW-LLVKDONJSA-N 1 0 272.345 0.997 50 0 CCAARO [NH3+][C@@H]1CCC[C@H]1C(=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000237939056 352290230 /nfs/dbraw/zinc/29/02/30/352290230.db2.gz CGLXYUOAHSHVAI-JHJVBQTASA-N 1 0 277.372 0.644 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CC[C@H](Oc2cccnc2)C1 ZINC000237943034 352290947 /nfs/dbraw/zinc/29/09/47/352290947.db2.gz FPZZAYHRAHHOKL-STQMWFEESA-N 1 0 261.325 0.813 50 0 CCAARO O=C(NC[C@H]1CCC[NH2+]C1)c1cnc2sccn2c1=O ZINC000237998700 352294265 /nfs/dbraw/zinc/29/42/65/352294265.db2.gz HDKNZVRPHCWNRE-VIFPVBQESA-N 1 0 292.364 0.485 50 0 CCAARO C[C@@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1cccnc1 ZINC000240471668 352303775 /nfs/dbraw/zinc/30/37/75/352303775.db2.gz GDQUEWICGRBEGU-DGCLKSJQSA-N 1 0 283.397 0.841 50 0 CCAARO COCCNC(=O)N[C@@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1 ZINC000244700847 352310768 /nfs/dbraw/zinc/31/07/68/352310768.db2.gz JVCVEVIZTYNIMZ-JHJVBQTASA-N 1 0 285.388 0.071 50 0 CCAARO CC[N@H+](CCn1cc[nH]c1=O)C[C@H](O)c1cccc(O)c1 ZINC000244748503 352311698 /nfs/dbraw/zinc/31/16/98/352311698.db2.gz OIXPGGWGOVWJRY-AWEZNQCLSA-N 1 0 291.351 0.938 50 0 CCAARO CCOCC[N@@H+]1CCN([C@@H]2CCOC2=O)C[C@H]1C ZINC000247058325 352396590 /nfs/dbraw/zinc/39/65/90/352396590.db2.gz FTFZIBPSBUTFNC-VXGBXAGGSA-N 1 0 256.346 0.345 50 0 CCAARO CCOCC[N@@H+]1CCN(Cc2noc(C)n2)C[C@H]1C ZINC000247097405 352399280 /nfs/dbraw/zinc/39/92/80/352399280.db2.gz HYIJHFBIQKTIOU-LLVKDONJSA-N 1 0 268.361 0.921 50 0 CCAARO Cc1ccc(C[N@@H+]2CCOCCNC(=O)CC2)o1 ZINC000257178594 352548089 /nfs/dbraw/zinc/54/80/89/352548089.db2.gz BXNHQYVIXFBWKG-UHFFFAOYSA-N 1 0 252.314 0.927 50 0 CCAARO COCCS(=O)(=O)N1C[C@@H]2CCC[N@@H+]2C[C@H]1C ZINC000252443682 352514225 /nfs/dbraw/zinc/51/42/25/352514225.db2.gz NVBAYFHCQXTKAV-MNOVXSKESA-N 1 0 262.375 0.131 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)Cc2cccc(F)c2)C[C@H]1CO ZINC000257195840 352552155 /nfs/dbraw/zinc/55/21/55/352552155.db2.gz WZKCWPIFNLONHN-GXTWGEPZSA-N 1 0 280.343 0.749 50 0 CCAARO CC(=O)N1CCN([C@@H]2C[N@@H+](C[C@H]3CCOC3)C[C@H]2C)CC1 ZINC000257366111 352553390 /nfs/dbraw/zinc/55/33/90/352553390.db2.gz JWDAVAPNGJKADY-FVQBIDKESA-N 1 0 295.427 0.507 50 0 CCAARO C[C@@H]1CN(C(=O)c2cc(C(N)=O)cs2)CC[NH2+]1 ZINC000155176671 188188878 /nfs/dbraw/zinc/18/88/78/188188878.db2.gz NNGZGHAHXHHWMP-SSDOTTSWSA-N 1 0 253.327 0.281 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)c2cc(-n3cccn3)ccn2)C1 ZINC000157776667 188338905 /nfs/dbraw/zinc/33/89/05/188338905.db2.gz DCFWTIGPYBOJMK-LLVKDONJSA-N 1 0 271.324 0.831 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)c2ccc(C[NH3+])cc2)CC1=O ZINC000299751675 354046757 /nfs/dbraw/zinc/04/67/57/354046757.db2.gz RGKOUXMAGQEWIO-SWHYSGLUSA-N 1 0 287.363 0.884 50 0 CCAARO COC[C@H]1CN(C(=O)[C@H]([NH3+])c2ccccc2)CCO1 ZINC000299753635 354047723 /nfs/dbraw/zinc/04/77/23/354047723.db2.gz YVWYRRYUWIEELR-CHWSQXEVSA-N 1 0 264.325 0.560 50 0 CCAARO O=C([C@@H]1C[NH2+]CCO1)N1CCC(Oc2ccncc2)CC1 ZINC000299789293 354052730 /nfs/dbraw/zinc/05/27/30/354052730.db2.gz ZOYNKZBDKKNLED-AWEZNQCLSA-N 1 0 291.351 0.440 50 0 CCAARO C[C@@H](CN1CCOCC1)[NH2+]CC(=O)NC(C)(C)C ZINC000049505269 295929962 /nfs/dbraw/zinc/92/99/62/295929962.db2.gz YPOFSOMGKIEFKN-NSHDSACASA-N 1 0 257.378 0.211 50 0 CCAARO C[C@@H]1CCC[NH2+][C@H]1CNC(=O)COC[C@@H]1CCCO1 ZINC000390834586 357744863 /nfs/dbraw/zinc/74/48/63/357744863.db2.gz GRHIOPMETQRKKI-AGIUHOORSA-N 1 0 270.373 0.686 50 0 CCAARO NC(=O)N1CCCN(c2ccnc(C3CC3)n2)CC1 ZINC000408148099 357940714 /nfs/dbraw/zinc/94/07/14/357940714.db2.gz LEVTVZHRTLEXQE-UHFFFAOYSA-N 1 0 261.329 0.945 50 0 CCAARO Cc1[nH]ccc1C(=O)NC[C@@H]1C[N@@H+](C)CCN1C ZINC000408365033 358054558 /nfs/dbraw/zinc/05/45/58/358054558.db2.gz GHQIOWKDSJLFOV-LLVKDONJSA-N 1 0 250.346 0.299 50 0 CCAARO CCOCCC(=O)N1CCC(O)(C[NH+]2CCCC2)CC1 ZINC000584893973 359234060 /nfs/dbraw/zinc/23/40/60/359234060.db2.gz UGLWYJPAJGRSDA-UHFFFAOYSA-N 1 0 284.400 0.862 50 0 CCAARO O=C(CC1CC[NH2+]CC1)N[C@@H]1CCc2c[nH]nc2C1 ZINC000584894526 359234071 /nfs/dbraw/zinc/23/40/71/359234071.db2.gz CHIJQBPTGKISKU-GFCCVEGCSA-N 1 0 262.357 0.773 50 0 CCAARO CCC[N@@H+]1CCC[C@@H](NC(=O)c2[nH]nnc2C)C1 ZINC000584898907 359239547 /nfs/dbraw/zinc/23/95/47/359239547.db2.gz OHTVWJQOSBVRCL-SNVBAGLBSA-N 1 0 251.334 0.717 50 0 CCAARO CNc1cc(N2CC[N@H+](CCO)C(C)(C)C2)ncn1 ZINC000585139207 359251371 /nfs/dbraw/zinc/25/13/71/359251371.db2.gz UZDBPQDYCASPDE-UHFFFAOYSA-N 1 0 265.361 0.411 50 0 CCAARO O=C(C[C@H]1CCOC1)N1CCC([NH+]2CCOCC2)CC1 ZINC000584884919 359224039 /nfs/dbraw/zinc/22/40/39/359224039.db2.gz VPXDQQBJBDZHHB-CYBMUJFWSA-N 1 0 282.384 0.736 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CCC2(C[C@H]2C(=O)N2CCCCC2)CC1 ZINC000261901518 296013907 /nfs/dbraw/zinc/01/39/07/296013907.db2.gz ZAMCYOQBQDPHPP-OLZOCXBDSA-N 1 0 293.411 0.975 50 0 CCAARO COc1ccc(NC(=O)NC[C@]2(O)CC[NH2+]C2)c(OC)c1 ZINC000299792240 200876209 /nfs/dbraw/zinc/87/62/09/200876209.db2.gz DVMZFAIJTLZDHF-AWEZNQCLSA-N 1 0 295.339 0.550 50 0 CCAARO O[C@@H]1C[NH+](CCSc2ccc(F)cc2)C[C@H]1O ZINC000225450037 189752174 /nfs/dbraw/zinc/75/21/74/189752174.db2.gz WEJZRFPZXOJKJJ-VXGBXAGGSA-N 1 0 257.330 0.955 50 0 CCAARO COc1ccc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1F ZINC000276593313 193392862 /nfs/dbraw/zinc/39/28/62/193392862.db2.gz DVKSJBRFVCYQRU-MWLCHTKSSA-N 1 0 268.288 0.173 50 0 CCAARO C[C@@]1(C(=O)N2CCC[C@H](Cn3cncn3)C2)CC[NH2+]C1 ZINC000237550719 189881220 /nfs/dbraw/zinc/88/12/20/189881220.db2.gz QCXCURUMPZDKTI-GXTWGEPZSA-N 1 0 277.372 0.516 50 0 CCAARO C[C@@H]1CN(C(=O)Cc2ccc3c[nH]nc3c2)C[C@@H]1[NH3+] ZINC000333304556 205201800 /nfs/dbraw/zinc/20/18/00/205201800.db2.gz QPQAPMJAMHTETN-SKDRFNHKSA-N 1 0 258.325 0.911 50 0 CCAARO [NH3+]C1CCN(C(=O)c2cn(-c3ccc(F)cc3)nn2)CC1 ZINC000071775333 184576697 /nfs/dbraw/zinc/57/66/97/184576697.db2.gz MMKNSOCGUYVJJC-UHFFFAOYSA-N 1 0 289.314 0.970 50 0 CCAARO CCOC(=O)C1=C(O)NC(N2CCOCC2)=[NH+][C@H]1C(C)C ZINC000002223763 388757078 /nfs/dbraw/zinc/75/70/78/388757078.db2.gz IRACCIZVXUKPDN-QWRGUYRKSA-N 1 0 297.355 0.008 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N2CCCC[C@@H]2C[NH3+])C1 ZINC000044556648 388871450 /nfs/dbraw/zinc/87/14/50/388871450.db2.gz OKRHMULBXBRZDZ-VXGBXAGGSA-N 1 0 275.418 0.776 50 0 CCAARO O=C(N[C@@H]1CCOc2ccccc21)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037032512 388845467 /nfs/dbraw/zinc/84/54/67/388845467.db2.gz BSDHOOLTQBRIQV-MVWJERBFSA-N 1 0 262.309 0.349 50 0 CCAARO NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1CCC[NH2+]C1 ZINC000037800801 388848739 /nfs/dbraw/zinc/84/87/39/388848739.db2.gz HMHKJVMQSNNNKS-JSGCOSHPSA-N 1 0 287.363 0.425 50 0 CCAARO COC(=O)[C@H](C[NH2+]Cc1ccc(OC)cc1)[C@H](C)O ZINC000039022871 388851134 /nfs/dbraw/zinc/85/11/34/388851134.db2.gz BHTXFDCKVRIWTI-GXFFZTMASA-N 1 0 267.325 0.955 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)Cn2cccn2)C1 ZINC000048232198 388887457 /nfs/dbraw/zinc/88/74/57/388887457.db2.gz IGKOAPGLUCDUDM-CYBMUJFWSA-N 1 0 280.372 0.356 50 0 CCAARO Cc1cccc(NC(=O)[C@@H]2CCC[N@@H+]([C@@H](C)C(N)=O)C2)n1 ZINC000047261115 388879041 /nfs/dbraw/zinc/87/90/41/388879041.db2.gz ZNRUJUUVASJXKP-NWDGAFQWSA-N 1 0 290.367 0.914 50 0 CCAARO Cc1nn(C)c2nc(NC[C@@H](O)C[NH+](C)C)sc12 ZINC000096152896 389046361 /nfs/dbraw/zinc/04/63/61/389046361.db2.gz CMAQJKLOWAEPNX-MRVPVSSYSA-N 1 0 269.374 0.673 50 0 CCAARO OCCN1CC[NH+](CC2(O)C3CC4CC(C3)CC2C4)CC1 ZINC000096404215 389059466 /nfs/dbraw/zinc/05/94/66/389059466.db2.gz FIQPXMMMJXLFQJ-UHFFFAOYSA-N 1 0 294.439 0.784 50 0 CCAARO CCC[C@H]([NH3+])C(=O)N1CCN(C(C)=O)C(C)(C)C1 ZINC000096499773 389061694 /nfs/dbraw/zinc/06/16/94/389061694.db2.gz XWQKZAREJOANTE-NSHDSACASA-N 1 0 255.362 0.583 50 0 CCAARO C[C@@H]1CN(CC(O)C[N@@H+]2CCCO[C@H](C)C2)CCCO1 ZINC000194469865 389096704 /nfs/dbraw/zinc/09/67/04/389096704.db2.gz CBLVTADOECZGGK-ZIAGYGMSSA-N 1 0 286.416 0.569 50 0 CCAARO C[N@H+](CCN1CCOC[C@H]1C(N)=O)Cc1ccc(F)cc1 ZINC000248563899 389246744 /nfs/dbraw/zinc/24/67/44/389246744.db2.gz OBWZHDSJNPIWNQ-AWEZNQCLSA-N 1 0 295.358 0.444 50 0 CCAARO [NH3+][C@@H]1CN(C(=O)[C@@H]2CCOC2)C[C@H]1c1ccccc1 ZINC000261883462 389277993 /nfs/dbraw/zinc/27/79/93/389277993.db2.gz YWMLRGOIOIVRHM-HZSPNIEDSA-N 1 0 260.337 0.976 50 0 CCAARO O=C1[C@@H]([NH2+]C2CCC2)CCCN1CCN1CCOCC1 ZINC000170072907 389455499 /nfs/dbraw/zinc/45/54/99/389455499.db2.gz RPIMZVKCGDYFBU-AWEZNQCLSA-N 1 0 281.400 0.452 50 0 CCAARO O=C(NCCc1c(F)cccc1F)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000276632505 389520291 /nfs/dbraw/zinc/52/02/91/389520291.db2.gz KYVAGKRTVPLVOB-PRHODGIISA-N 1 0 270.279 0.346 50 0 CCAARO C[NH2+]Cc1nnc(SCC(=O)NC(C)(C)C)n1C ZINC000426359999 389663636 /nfs/dbraw/zinc/66/36/36/389663636.db2.gz UTAJKUBYIVZSMQ-UHFFFAOYSA-N 1 0 271.390 0.541 50 0 CCAARO Cn1c(C[NH3+])nnc1SCC[C@@H]1CCS(=O)(=O)C1 ZINC000426409533 389665659 /nfs/dbraw/zinc/66/56/59/389665659.db2.gz UNASETUCZQESCE-MRVPVSSYSA-N 1 0 290.414 0.191 50 0 CCAARO O=C(Cn1ccc([C@H]2CCC[NH2+]C2)n1)N1CCOCC1 ZINC000426498343 389670178 /nfs/dbraw/zinc/67/01/78/389670178.db2.gz ACWHQWIXKIMDCX-LBPRGKRZSA-N 1 0 278.356 0.209 50 0 CCAARO Cn1ncnc1CCNC(=O)C(C)(C)[NH+]1CCCC1 ZINC000426563566 389673573 /nfs/dbraw/zinc/67/35/73/389673573.db2.gz XKHYRFNXGQYMOY-UHFFFAOYSA-N 1 0 265.361 0.348 50 0 CCAARO COCCn1ccnc1CN1CC[C@H]2C[NH2+]C[C@H]21 ZINC000426589991 389673710 /nfs/dbraw/zinc/67/37/10/389673710.db2.gz OSEJHTRAPDNVEJ-NWDGAFQWSA-N 1 0 250.346 0.323 50 0 CCAARO Cc1cc(=O)c(C(=O)N2CCC([NH+](C)C)CC2)cn1C ZINC000426615168 389674370 /nfs/dbraw/zinc/67/43/70/389674370.db2.gz OVPLNVDNKBNVTB-UHFFFAOYSA-N 1 0 277.368 0.860 50 0 CCAARO Cc1cnn([C@H](C)C(=O)NCC2([NH+](C)C)CCOCC2)c1 ZINC000426641575 389675368 /nfs/dbraw/zinc/67/53/68/389675368.db2.gz RAUMGOHJRXTYNY-CYBMUJFWSA-N 1 0 294.399 0.980 50 0 CCAARO C[N@@H+]1CCC[C@@]2(CCCN(C(=O)Cn3ccnn3)C2)C1 ZINC000426658219 389675769 /nfs/dbraw/zinc/67/57/69/389675769.db2.gz KWNWEJPATYFMQH-CQSZACIVSA-N 1 0 277.372 0.613 50 0 CCAARO Cc1c[nH]c(CNC(=O)Cc2ccc(OCC[NH3+])cc2)n1 ZINC000426746365 389678202 /nfs/dbraw/zinc/67/82/02/389678202.db2.gz XQFPLUAQDBDYMA-UHFFFAOYSA-N 1 0 288.351 0.915 50 0 CCAARO C[C@H]([C@H](C)[NH2+]CCCS(C)(=O)=O)n1cccn1 ZINC000070008447 299607889 /nfs/dbraw/zinc/60/78/89/299607889.db2.gz QXIPBQJOAPMWAQ-WDEREUQCSA-N 1 0 259.375 0.857 50 0 CCAARO CCS(=O)(=O)Cc1cn(O)c2ccccc2[n+]1=O ZINC000526055765 390674451 /nfs/dbraw/zinc/67/44/51/390674451.db2.gz XDWYTQMMBYTLQQ-UHFFFAOYSA-N 1 0 269.302 0.728 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+][C@H](C)C(=O)NC[C@H]1CCCO1 ZINC000252504713 131135397 /nfs/dbraw/zinc/13/53/97/131135397.db2.gz DGOIHVVPGDBIPA-JHJVBQTASA-N 1 0 280.372 0.545 50 0 CCAARO O=C(C[NH2+]C[C@@H]1CCCO1)NC[C@@H](O)c1ccccc1F ZINC000269258305 132144214 /nfs/dbraw/zinc/14/42/14/132144214.db2.gz YDVBHFBEXPMNHF-SMDDNHRTSA-N 1 0 296.342 0.744 50 0 CCAARO Cn1c2ccc(CNCCC[NH+](C)C)cc2n(C)c1=O ZINC000004993725 170051465 /nfs/dbraw/zinc/05/14/65/170051465.db2.gz BSHDWCZKSZKATR-UHFFFAOYSA-N 1 0 276.384 0.918 50 0 CCAARO COc1cccc(C[NH2+]C[C@H]2CCCO2)c1OCC(N)=O ZINC000004999689 170052789 /nfs/dbraw/zinc/05/27/89/170052789.db2.gz PXSZPACKWQJBPH-GFCCVEGCSA-N 1 0 294.351 0.828 50 0 CCAARO CC1(C)NC(=O)N(C[C@H](O)C[NH+]2CCCCC2)C1=O ZINC000006263394 170186775 /nfs/dbraw/zinc/18/67/75/170186775.db2.gz PQZUVURJXRIBLD-SNVBAGLBSA-N 1 0 269.345 0.164 50 0 CCAARO Cc1nn(CCO)c(C)c1C[NH2+]CC(=O)NC(C)C ZINC000049021113 411666843 /nfs/dbraw/zinc/66/68/43/411666843.db2.gz UYFZZWSFGSFYEP-UHFFFAOYSA-N 1 0 268.361 0.106 50 0 CCAARO O=C(C[NH2+]CCn1cccn1)NCC(F)(F)F ZINC000049309888 411672212 /nfs/dbraw/zinc/67/22/12/411672212.db2.gz HMWMUKZZSJHVSM-UHFFFAOYSA-N 1 0 250.224 0.151 50 0 CCAARO CCC(=O)N1CC[C@H]([NH2+][C@H](CC)C(N)=O)[C@@H](CC)C1 ZINC000107323675 411698923 /nfs/dbraw/zinc/69/89/23/411698923.db2.gz XUZCYZWUDGZCRO-TUAOUCFPSA-N 1 0 269.389 0.877 50 0 CCAARO COc1cccc(N2C[C@@H](C(=O)NCC[NH3+])CC2=O)c1 ZINC000020728362 171270900 /nfs/dbraw/zinc/27/09/00/171270900.db2.gz HYQGXDKSKYTVCL-JTQLQIEISA-N 1 0 277.324 0.123 50 0 CCAARO COc1ccc(N2C[C@@H](C(=O)NCC[NH3+])CC2=O)cc1 ZINC000020738638 171271366 /nfs/dbraw/zinc/27/13/66/171271366.db2.gz KPRBQHWEXMAAPD-JTQLQIEISA-N 1 0 277.324 0.123 50 0 CCAARO C[C@H](NC(=O)C1CC[NH2+]CC1)C(=O)OC(C)(C)C ZINC000035287377 172105321 /nfs/dbraw/zinc/10/53/21/172105321.db2.gz FGSSWBLFUDYTSE-VIFPVBQESA-N 1 0 256.346 0.832 50 0 CCAARO CC(C)(C)n1cc(C[NH2+]CCNS(C)(=O)=O)cn1 ZINC000037241740 173057916 /nfs/dbraw/zinc/05/79/16/173057916.db2.gz VQPATLXOJWPMLN-UHFFFAOYSA-N 1 0 274.390 0.277 50 0 CCAARO CN(CCOc1cccc(Cl)c1)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037802281 173740626 /nfs/dbraw/zinc/74/06/26/173740626.db2.gz PEBFSAZAWPQCKS-YPMHNXCESA-N 1 0 298.770 0.900 50 0 CCAARO CC(C)[C@@H](O)C[N@@H+]1CCC[C@]2(CCS(=O)(=O)C2)C1 ZINC000660734102 414466758 /nfs/dbraw/zinc/46/67/58/414466758.db2.gz IFRWLENUUZITDU-STQMWFEESA-N 1 0 275.414 0.904 50 0 CCAARO CN(C)C(=O)N1CCN(C(=O)CC2CC[NH2+]CC2)CC1 ZINC000038075943 174086274 /nfs/dbraw/zinc/08/62/74/174086274.db2.gz SYVQCNZODPYNCU-UHFFFAOYSA-N 1 0 282.388 0.202 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2cnccn2)CC1 ZINC000038582783 174148434 /nfs/dbraw/zinc/14/84/34/174148434.db2.gz XQZRIVVRPIOCQS-UHFFFAOYSA-N 1 0 278.356 0.565 50 0 CCAARO CCOC(=O)N1CCC(CN2CC[NH2+]CC2)CC1 ZINC000040457339 174268164 /nfs/dbraw/zinc/26/81/64/174268164.db2.gz WQCZDLSROCBFHT-UHFFFAOYSA-N 1 0 255.362 0.760 50 0 CCAARO CC[C@H](CNc1ccc2nnnn2n1)[NH+]1CCCC1 ZINC000040520260 174309511 /nfs/dbraw/zinc/30/95/11/174309511.db2.gz ASOKJSABBWYBLT-SNVBAGLBSA-N 1 0 261.333 0.806 50 0 CCAARO C[NH+](C)C1(CNC(=O)c2ccc(=O)[nH]n2)CCCC1 ZINC000040523100 174311620 /nfs/dbraw/zinc/31/16/20/174311620.db2.gz XULZEPZSQBLTFX-UHFFFAOYSA-N 1 0 264.329 0.786 50 0 CCAARO C[C@H](C(=O)NC[C@@H]1CC[N@@H+](C2CC2)C1)n1cncn1 ZINC000044934391 175280670 /nfs/dbraw/zinc/28/06/70/175280670.db2.gz QSPFTOJLCGSHKU-MNOVXSKESA-N 1 0 263.345 0.440 50 0 CCAARO COC(=O)[C@H](C)NC(=O)[C@@H]([NH3+])Cc1ccccc1 ZINC000053276044 175546128 /nfs/dbraw/zinc/54/61/28/175546128.db2.gz KYRCITBXNOCHHZ-ONGXEEELSA-N 1 0 250.298 0.234 50 0 CCAARO CCOC(=O)NCCC(=O)N1CCC([NH+](C)C)CC1 ZINC000065517446 175746650 /nfs/dbraw/zinc/74/66/50/175746650.db2.gz XQVATIGUPTWZMB-UHFFFAOYSA-N 1 0 271.361 0.675 50 0 CCAARO COC(=O)CN1CCC([NH2+][C@H](C)CSC)CC1 ZINC000067678518 175784008 /nfs/dbraw/zinc/78/40/08/175784008.db2.gz YZLROVLSAPEFOI-SNVBAGLBSA-N 1 0 260.403 0.965 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@@H]1C[NH3+] ZINC000070975380 176017828 /nfs/dbraw/zinc/01/78/28/176017828.db2.gz CGQKXBZDCARRBF-SNVBAGLBSA-N 1 0 272.374 0.149 50 0 CCAARO CC(C)[C@H](CNC(=O)c1ccc2nnnn2c1)[NH+](C)C ZINC000071764197 176262024 /nfs/dbraw/zinc/26/20/24/176262024.db2.gz VDYQWISRGSMKNH-NSHDSACASA-N 1 0 276.344 0.440 50 0 CCAARO Cc1cc(CN2CC[N@@H+](C[C@@H](C)O)[C@H](C)C2)no1 ZINC000071864294 176280466 /nfs/dbraw/zinc/28/04/66/176280466.db2.gz NKQONHMFOJZCGQ-GHMZBOCLSA-N 1 0 253.346 0.870 50 0 CCAARO Cc1cnn(CC[NH2+]CCCS(=O)(=O)N(C)C)c1 ZINC000071872145 176284178 /nfs/dbraw/zinc/28/41/78/176284178.db2.gz YMCJDCIBQVGUGR-UHFFFAOYSA-N 1 0 274.390 0.063 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCC[C@@H](CNC(=O)C(C)(C)C)C1 ZINC000071903251 176294958 /nfs/dbraw/zinc/29/49/58/176294958.db2.gz FXUKGARABJSQOX-STQMWFEESA-N 1 0 286.416 0.868 50 0 CCAARO O=C(CCc1nc2ccccc2[nH]1)NC[C@]1(O)CC[NH2+]C1 ZINC000072151445 176327606 /nfs/dbraw/zinc/32/76/06/176327606.db2.gz GSLREJRNCRJRAM-HNNXBMFYSA-N 1 0 288.351 0.336 50 0 CCAARO Cc1nc[nH]c1C(=O)N1CCC([N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000072153651 176327750 /nfs/dbraw/zinc/32/77/50/176327750.db2.gz NUWZCDXJUMAAPA-CYBMUJFWSA-N 1 0 292.383 0.779 50 0 CCAARO Cc1cnc(C(=O)N[C@H]2CC[C@H]2[NH2+]C2CCOCC2)cn1 ZINC000072167398 176331623 /nfs/dbraw/zinc/33/16/23/176331623.db2.gz CULJQWLWCVNYED-OLZOCXBDSA-N 1 0 290.367 0.814 50 0 CCAARO Cc1cc(NC[C@H]2C[N@@H+](C)CCN2C)n2nccc2n1 ZINC000072412166 176399020 /nfs/dbraw/zinc/39/90/20/176399020.db2.gz XVDQNHVBCARIRY-LBPRGKRZSA-N 1 0 274.372 0.695 50 0 CCAARO Cc1cc(NC[C@@H]2C[N@@H+](C)CCN2C)n2nccc2n1 ZINC000072412165 176399059 /nfs/dbraw/zinc/39/90/59/176399059.db2.gz XVDQNHVBCARIRY-GFCCVEGCSA-N 1 0 274.372 0.695 50 0 CCAARO CC(C)C[C@](C)([NH2+]CC(=O)N(C)C1CC1)C(N)=O ZINC000077317610 177252171 /nfs/dbraw/zinc/25/21/71/177252171.db2.gz FXDGWMMGXPUOKO-ZDUSSCGKSA-N 1 0 255.362 0.487 50 0 CCAARO CCc1nc(CN2C(=O)NC3(CC[NH2+]CC3)C2=O)cs1 ZINC000077343589 177254639 /nfs/dbraw/zinc/25/46/39/177254639.db2.gz JTEDPIOPNQGFCE-UHFFFAOYSA-N 1 0 294.380 0.880 50 0 CCAARO O=C(N[C@@H]1CC[NH2+]C[C@H]1O)c1coc2ccccc12 ZINC000077342749 177254810 /nfs/dbraw/zinc/25/48/10/177254810.db2.gz MBYYGFVQPVSKRQ-VXGBXAGGSA-N 1 0 260.293 0.885 50 0 CCAARO Cc1cc(NC(=O)CN2CCC[C@@H]([NH+](C)C)C2)n(C)n1 ZINC000078642914 177364773 /nfs/dbraw/zinc/36/47/73/177364773.db2.gz ZCDBPNYWKLUNAR-GFCCVEGCSA-N 1 0 279.388 0.693 50 0 CCAARO Cc1nc2n(c(=O)c1C)CCN2CCN1CCOCC1 ZINC000065288430 544448007 /nfs/dbraw/zinc/44/80/07/544448007.db2.gz SHKFUPFMCWLXPV-UHFFFAOYSA-N 1 0 278.356 0.012 50 0 CCAARO CCOc1ncccc1C(=O)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000082114662 544484765 /nfs/dbraw/zinc/48/47/65/544484765.db2.gz KALFBVOFADARES-CMPLNLGQSA-N 1 0 261.325 0.914 50 0 CCAARO Cc1nnc(CN(C)[C@@H]2CC[N@H+](C[C@@H]3CCOC3)C2)o1 ZINC000084291458 544490092 /nfs/dbraw/zinc/49/00/92/544490092.db2.gz AWJOMHPZROZMPO-QWHCGFSZSA-N 1 0 280.372 0.921 50 0 CCAARO COCCNC(=O)N1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@H]2C1 ZINC000245316890 544904979 /nfs/dbraw/zinc/90/49/79/544904979.db2.gz LBQKLWSATKNSSZ-AVGNSLFASA-N 1 0 267.373 0.759 50 0 CCAARO c1nc(NC2CC2)cc(N2CCN([C@H]3CC[NH2+]C3)CC2)n1 ZINC000333518563 545039810 /nfs/dbraw/zinc/03/98/10/545039810.db2.gz KDCDQANREIZUGY-ZDUSSCGKSA-N 1 0 288.399 0.535 50 0 CCAARO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@H]2C[NH3+])C1 ZINC000252685014 264305065 /nfs/dbraw/zinc/30/50/65/264305065.db2.gz HJMNGJBSZOETBC-UTUOFQBUSA-N 1 0 275.418 0.632 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)[C@@H]2CCC[NH2+]C2)C1 ZINC000037815191 277057544 /nfs/dbraw/zinc/05/75/44/277057544.db2.gz HBWARQHMJYNLKH-NEPJUHHUSA-N 1 0 253.346 0.113 50 0 CCAARO CC(C)(C)OC(=O)N1CCOC[C@@]2(C[NH2+]CCO2)C1 ZINC000054956969 277189416 /nfs/dbraw/zinc/18/94/16/277189416.db2.gz MHCIEKBNVVEZOO-CYBMUJFWSA-N 1 0 272.345 0.612 50 0 CCAARO COC[C@@]1(CNc2ccnc(N(C)C)n2)CCC[NH2+]1 ZINC000261587521 277583508 /nfs/dbraw/zinc/58/35/08/277583508.db2.gz JNHSUFNSVQZWOK-ZDUSSCGKSA-N 1 0 265.361 0.723 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000261813486 277596163 /nfs/dbraw/zinc/59/61/63/277596163.db2.gz HEJGHLHITGRXSM-SCVCMEIPSA-N 1 0 265.357 0.336 50 0 CCAARO CC(C)(C)OC(=O)N1CC(=O)N[C@@H]2C[NH2+]CC[C@H]21 ZINC000057219255 278378024 /nfs/dbraw/zinc/37/80/24/278378024.db2.gz SHYRWTGDWRQYRC-RKDXNWHRSA-N 1 0 255.318 0.084 50 0 CCAARO C[NH+](C)CC(C)(C)NC(=O)[C@H]1CCCCC(=O)N1 ZINC000408520599 289079577 /nfs/dbraw/zinc/07/95/77/289079577.db2.gz NMTFTLXRLYINOO-SNVBAGLBSA-N 1 0 255.362 0.502 50 0 CCAARO C[C@@H]1CN(C[C@@H]2CCCN2C(=O)C[NH3+])C[C@H](C)O1 ZINC000237675582 297014062 /nfs/dbraw/zinc/01/40/62/297014062.db2.gz TVYMJWJLOMJTJP-TUAOUCFPSA-N 1 0 255.362 0.045 50 0 CCAARO C[C@@H]1CN(C[C@@H]2CCCN2C(=O)[C@H]2CC[NH2+]C2)C[C@H](C)O1 ZINC000263249937 297017591 /nfs/dbraw/zinc/01/75/91/297017591.db2.gz IYZQLEFAGDWDHQ-XGUBFFRZSA-N 1 0 295.427 0.696 50 0 CCAARO C[C@@H]1CN(C[C@H]2CCCN2C(=O)C[NH3+])C[C@@H](C)O1 ZINC000237509750 297025443 /nfs/dbraw/zinc/02/54/43/297025443.db2.gz TVYMJWJLOMJTJP-IJLUTSLNSA-N 1 0 255.362 0.045 50 0 CCAARO Cn1cc(N2CCN(C(=O)[C@H]3CCC[C@H]([NH3+])C3)CC2)cn1 ZINC000237692715 294250345 /nfs/dbraw/zinc/25/03/45/294250345.db2.gz NCGAZHACCZGYCC-STQMWFEESA-N 1 0 291.399 0.586 50 0 CCAARO CN(CC(=O)N1CCC[C@H](CCCO)C1)C1CC[NH2+]CC1 ZINC000534577784 328310728 /nfs/dbraw/zinc/31/07/28/328310728.db2.gz XLCSAWQAQGTTEQ-CQSZACIVSA-N 1 0 297.443 0.681 50 0 CCAARO CCOCC(=O)NCC[C@H](C)[NH+]1CCN(C)CC1 ZINC000534577723 328310781 /nfs/dbraw/zinc/31/07/81/328310781.db2.gz HQZHRGZLVIJNSL-LBPRGKRZSA-N 1 0 257.378 0.165 50 0 CCAARO C[C@H](Cc1cccnc1)NC(=O)CN(C)C1CC[NH2+]CC1 ZINC000534587697 328316047 /nfs/dbraw/zinc/31/60/47/328316047.db2.gz OQURPCFSKJQMDW-CYBMUJFWSA-N 1 0 290.411 0.813 50 0 CCAARO CN(Cc1nc(-c2cccnc2)no1)C(=O)[C@H]1C=CC[NH2+]1 ZINC000534587851 328316395 /nfs/dbraw/zinc/31/63/95/328316395.db2.gz XQJXSCSFSHBUTR-LLVKDONJSA-N 1 0 285.307 0.618 50 0 CCAARO Cc1cc(C)cc(S(=O)(=O)NC[C@]2(O)CCC[NH2+]C2)c1 ZINC000534588309 328316595 /nfs/dbraw/zinc/31/65/95/328316595.db2.gz ZRNHGSRQDHQMKM-AWEZNQCLSA-N 1 0 298.408 0.696 50 0 CCAARO Cc1nc[nH]c1C(=O)NCC[C@H](C)[NH+]1CCN(C)CC1 ZINC000534589178 328317312 /nfs/dbraw/zinc/31/73/12/328317312.db2.gz XBYMMPIQGBIHIP-NSHDSACASA-N 1 0 279.388 0.474 50 0 CCAARO O=C(NC[C@H]1C[NH2+]CCO1)c1cccc2ccnn21 ZINC000534589599 328317606 /nfs/dbraw/zinc/31/76/06/328317606.db2.gz LMOHBKMFSPYBML-LLVKDONJSA-N 1 0 260.297 0.053 50 0 CCAARO COCCN(C)CC(=O)N(C)C[C@@H]1CCC[NH2+]C1 ZINC000534644681 328330409 /nfs/dbraw/zinc/33/04/09/328330409.db2.gz BPEKMOGVZIYSKU-GFCCVEGCSA-N 1 0 257.378 0.023 50 0 CCAARO CCN(C)c1cc(Sc2nnc(C[NH3+])n2C)ncn1 ZINC000534650011 328336488 /nfs/dbraw/zinc/33/64/88/328336488.db2.gz QNBXPQRGYLVJSC-UHFFFAOYSA-N 1 0 279.373 0.671 50 0 CCAARO CN(Cc1[nH]nc2c1CCCC2)C(=O)C[C@H]1C[NH2+]CCO1 ZINC000534649994 328336654 /nfs/dbraw/zinc/33/66/54/328336654.db2.gz BPGJFZIYDUXRCS-NSHDSACASA-N 1 0 292.383 0.625 50 0 CCAARO CC(C)[C@@H](CNC(=O)c1cncc(=O)[nH]1)[NH+](C)C ZINC000534651815 328337714 /nfs/dbraw/zinc/33/77/14/328337714.db2.gz IOECHXQGVRQPIX-SNVBAGLBSA-N 1 0 252.318 0.086 50 0 CCAARO O=C(C[C@H]1CC1(F)F)NCC[NH+]1CCC(CO)CC1 ZINC000534658876 328341612 /nfs/dbraw/zinc/34/16/12/328341612.db2.gz IVKUGQVKXSFUBX-NSHDSACASA-N 1 0 276.327 0.852 50 0 CCAARO NC(=O)c1cccnc1NCC[NH+]1CCC(CO)CC1 ZINC000534660423 328342564 /nfs/dbraw/zinc/34/25/64/328342564.db2.gz LRRVCLLMQJJEAZ-UHFFFAOYSA-N 1 0 278.356 0.297 50 0 CCAARO O=C(NCc1cnc2cnccn12)[C@@H]1CCC[NH2+]C1 ZINC000534649332 328343876 /nfs/dbraw/zinc/34/38/76/328343876.db2.gz SBVAHOCJILXCLC-SNVBAGLBSA-N 1 0 259.313 0.345 50 0 CCAARO O=C(Cc1ccncc1)N[C@H]1COC[C@@H]1[NH+]1CCCCC1 ZINC000534667813 328346185 /nfs/dbraw/zinc/34/61/85/328346185.db2.gz PCFOOSHIQPPJIU-GJZGRUSLSA-N 1 0 289.379 0.994 50 0 CCAARO CCc1ccc(S(=O)(=O)NC[C@]2(O)CCC[NH2+]C2)cc1 ZINC000534676005 328355999 /nfs/dbraw/zinc/35/59/99/328355999.db2.gz GUFGYNREHLCLFH-AWEZNQCLSA-N 1 0 298.408 0.642 50 0 CCAARO CC(C)[C@@H](CNC(=O)c1cccc(N)n1)[NH+](C)C ZINC000379151464 328450702 /nfs/dbraw/zinc/45/07/02/328450702.db2.gz IWFRZBWTFICYIU-LLVKDONJSA-N 1 0 250.346 0.980 50 0 CCAARO CC(C)CN1C(=O)CC[C@H]2C[N@H+](C(CO)CO)CC[C@H]21 ZINC000072439519 327110745 /nfs/dbraw/zinc/11/07/45/327110745.db2.gz OPERRYYTSABGOA-GXTWGEPZSA-N 1 0 284.400 0.309 50 0 CCAARO [NH3+]C1CCN(c2ncc(Br)nn2)CC1 ZINC000521400773 328673547 /nfs/dbraw/zinc/67/35/47/328673547.db2.gz BLUFPGSYGREOBK-UHFFFAOYSA-N 1 0 258.123 0.562 50 0 CCAARO CCc1nc(NC(=O)[C@@H]2C[C@H](O)C[NH2+]2)sc1C ZINC000049184655 522400879 /nfs/dbraw/zinc/40/08/79/522400879.db2.gz HMGNNHHMWHPDPI-CBAPKCEASA-N 1 0 255.343 0.675 50 0 CCAARO CN(CC[NH+]1CCCCC1)c1nccn(C)c1=O ZINC000585090515 545102540 /nfs/dbraw/zinc/10/25/40/545102540.db2.gz ZZGVNWFUHAHIJB-UHFFFAOYSA-N 1 0 250.346 0.702 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)c2cc(-n3cccn3)ccn2)C1 ZINC000157776507 527399322 /nfs/dbraw/zinc/39/93/22/527399322.db2.gz DCFWTIGPYBOJMK-NSHDSACASA-N 1 0 271.324 0.831 50 0 CCAARO CC[NH+](CC)[C@H](C)CNC(=O)N1CCN(C2CC2)C(=O)C1 ZINC000096450949 528264179 /nfs/dbraw/zinc/26/41/79/528264179.db2.gz LEYXVLSMWIOIDO-GFCCVEGCSA-N 1 0 296.415 0.733 50 0 CCAARO C[N@H+](CCCn1cccn1)[C@@H]1CCNC(=O)CC1 ZINC000670453691 545236167 /nfs/dbraw/zinc/23/61/67/545236167.db2.gz PJNRNYNLYBRNML-LBPRGKRZSA-N 1 0 250.346 0.874 50 0 CCAARO C[NH+](C)C[C@@]1(CO)CCCN(C(=O)c2cncc(O)c2)C1 ZINC000670459216 545236422 /nfs/dbraw/zinc/23/64/22/545236422.db2.gz MOGHSEJZMMDMDO-HNNXBMFYSA-N 1 0 293.367 0.564 50 0 CCAARO CN1CC[C@@H](NC(=O)c2ccc(C[NH+]3CCCC3)o2)C1=O ZINC000670465583 545237064 /nfs/dbraw/zinc/23/70/64/545237064.db2.gz KIQOVIHJLLXNPV-GFCCVEGCSA-N 1 0 291.351 0.836 50 0 CCAARO CN1CC2(CC[NH+](C[C@@H]3CCCOC3)CC2)OCC1=O ZINC000670468733 545237095 /nfs/dbraw/zinc/23/70/95/545237095.db2.gz JAWHNOWTHOVXSI-ZDUSSCGKSA-N 1 0 282.384 0.736 50 0 CCAARO CC1(CNC(=O)[C@@H]2CCC[N@H+](CC(N)=O)C2)CCCC1 ZINC000952967696 614900042 /nfs/dbraw/zinc/90/00/42/614900042.db2.gz KUIGLUXSJXVZEU-GFCCVEGCSA-N 1 0 281.400 0.880 50 0 CCAARO CCOC[C@@H]1CCCN1C(=O)CN1CC[NH+](CC)CC1 ZINC000952969770 615309496 /nfs/dbraw/zinc/30/94/96/615309496.db2.gz QGIKLEWRRWNBGI-AWEZNQCLSA-N 1 0 283.416 0.651 50 0 CCAARO CCn1cnc(Cl)c1C[NH2+]C[C@@H]1CN(C)CCO1 ZINC000952964625 615626206 /nfs/dbraw/zinc/62/62/06/615626206.db2.gz URIJNZUZNZXYFW-SNVBAGLBSA-N 1 0 272.780 0.977 50 0 CCAARO CN(C)c1ccnc(C(=O)NCC[C@@H]2CSCC[NH2+]2)c1 ZINC000888095890 616026041 /nfs/dbraw/zinc/02/60/41/616026041.db2.gz DQNCMYLBJALXIN-LLVKDONJSA-N 1 0 294.424 0.973 50 0 CCAARO O=C(Nc1ccc(-n2cncn2)c(F)c1)[C@H]1C[NH2+]CCO1 ZINC000043709613 622689407 /nfs/dbraw/zinc/68/94/07/622689407.db2.gz HVSAUYFEJDULIM-GFCCVEGCSA-N 1 0 291.286 0.333 50 0 CCAARO Cc1ccccc1[C@H]1CN(C(=O)[C@H]([NH3+])CO)CCO1 ZINC000888095797 631287968 /nfs/dbraw/zinc/28/79/68/631287968.db2.gz GWWSTPSMJRBBPW-CHWSQXEVSA-N 1 0 264.325 0.215 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)Cc1c(C)n[nH]c1C ZINC000299782516 632872993 /nfs/dbraw/zinc/87/29/93/632872993.db2.gz XUCKJSMAFSCVJS-KBPBESRZSA-N 1 0 294.399 0.793 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)NCC[C@@H]2CCCOC2)C1 ZINC000952976413 639084728 /nfs/dbraw/zinc/08/47/28/639084728.db2.gz KHLIROVKJHMKPY-STQMWFEESA-N 1 0 297.399 0.117 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CN(C)C(=O)c1cncnc1N ZINC000192360809 649504254 /nfs/dbraw/zinc/50/42/54/649504254.db2.gz LMSGFDHFFOVEAT-SNVBAGLBSA-N 1 0 263.345 0.615 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@@H](C(=O)N2Cc3ccccc3C2)C1 ZINC000952984114 649614947 /nfs/dbraw/zinc/61/49/47/649614947.db2.gz OFPWYRBBGCEPJU-CQSZACIVSA-N 1 0 287.363 0.726 50 0 CCAARO C[NH+](C)[C@H]1CN(C(=O)CN2CCCC2=O)C[C@@H]1C1CC1 ZINC000092046315 649717948 /nfs/dbraw/zinc/71/79/48/649717948.db2.gz KNTLFRVSTYFCLG-OLZOCXBDSA-N 1 0 279.384 0.407 50 0 CCAARO Cn1c(CC[NH3+])nnc1SCCc1ncc[nH]1 ZINC000426716298 812986015 /nfs/dbraw/zinc/98/60/15/812986015.db2.gz ZVKLRAXEXPXTKJ-UHFFFAOYSA-N 1 0 252.347 0.374 50 0 CCAARO Cc1ccc(NCC[N@@H+]2CCC[C@@H](CO)C2)nn1 ZINC000032576403 816359962 /nfs/dbraw/zinc/35/99/62/816359962.db2.gz KOWSPYSJMBUBLY-GFCCVEGCSA-N 1 0 250.346 0.901 50 0 CCAARO Cc1cc(=O)c(C(=O)NC[C@@H]2CCC[NH2+]C2)cn1C ZINC000534669166 819746639 /nfs/dbraw/zinc/74/66/39/819746639.db2.gz YLTCENNGTPCRQK-LLVKDONJSA-N 1 0 263.341 0.423 50 0 CCAARO CC(C)(C)[N@@H+]1CC[C@@H](NC(=O)c2cc(N)n[nH]2)C1 ZINC000710356770 819826921 /nfs/dbraw/zinc/82/69/21/819826921.db2.gz IZKMOSNRGUINEZ-MRVPVSSYSA-N 1 0 251.334 0.595 50 0 CCAARO CCCCS(=O)(=O)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000822880431 821498347 /nfs/dbraw/zinc/49/83/47/821498347.db2.gz NTJPEGFLFUDKMO-STQMWFEESA-N 1 0 290.429 0.647 50 0 CCAARO CCOC[C@@H](O)CNC(=O)C[NH+]1CCCCCC1 ZINC000823315651 821514391 /nfs/dbraw/zinc/51/43/91/821514391.db2.gz XZWYSGLNKCLRIU-LBPRGKRZSA-N 1 0 258.362 0.376 50 0 CCAARO CN1CC[NH+](CC2(CNC(=O)[C@@H]3CCOC3)CC2)CC1 ZINC000823789075 821541746 /nfs/dbraw/zinc/54/17/46/821541746.db2.gz BMICKFWJMUCCQS-CYBMUJFWSA-N 1 0 281.400 0.167 50 0 CCAARO COCCN1C[C@@H](C(=O)N2CCC[N@H+](C)CC2)CCC1=O ZINC000824412507 821629911 /nfs/dbraw/zinc/62/99/11/821629911.db2.gz YZHRQQRDYBPKSG-ZDUSSCGKSA-N 1 0 297.399 0.036 50 0 CCAARO NC(=O)Cc1nnc([C@@H]2CCC[N@@H+]3CCCC[C@H]23)[nH]1 ZINC000826841813 821672946 /nfs/dbraw/zinc/67/29/46/821672946.db2.gz BCMVFGUPHBNQHC-NXEZZACHSA-N 1 0 263.345 0.564 50 0 CCAARO Cc1ccc(CNC(=O)[C@@H]2C[C@@H](n3cnnn3)C[NH2+]2)cc1 ZINC000828128638 821733249 /nfs/dbraw/zinc/73/32/49/821733249.db2.gz WKRTYKCLOLTAKP-OLZOCXBDSA-N 1 0 286.339 0.201 50 0 CCAARO Cc1cc(=O)c(C(=O)NCC2CC[NH2+]CC2)cn1C ZINC000828196580 821741430 /nfs/dbraw/zinc/74/14/30/821741430.db2.gz VLULXQZOTRWIOI-UHFFFAOYSA-N 1 0 263.341 0.423 50 0 CCAARO O=C(C[C@@H]1CCCOC1)NCCC[NH+]1CCC(O)CC1 ZINC000828631172 821792770 /nfs/dbraw/zinc/79/27/70/821792770.db2.gz WRGKSXCQLPVYNC-ZDUSSCGKSA-N 1 0 284.400 0.766 50 0 CCAARO CC(C)C[C@H](C[NH3+])CC(=O)OCCN1CCNC1=O ZINC000585123457 839611270 /nfs/dbraw/zinc/61/12/70/839611270.db2.gz UXDKVMXUJMZXJA-NSHDSACASA-N 1 0 271.361 0.566 50 0 CCAARO O=c1c2cc(F)ccc2ncn1CCN1CC[NH2+]CC1 ZINC000043151175 840266434 /nfs/dbraw/zinc/26/64/34/840266434.db2.gz IYLAGZKVIWPPHG-UHFFFAOYSA-N 1 0 276.315 0.441 50 0 CCAARO Cc1nn(C)c(C)c1CNC(=O)c1[nH]nc2c1C[NH2+]CC2 ZINC000082807186 178309246 /nfs/dbraw/zinc/30/92/46/178309246.db2.gz OJPSQRBQZCMQMP-UHFFFAOYSA-N 1 0 288.355 0.336 50 0 CCAARO COc1cccc2c1OC[C@@H](CNC(=O)C[NH+](C)C)C2 ZINC000095362839 349602972 /nfs/dbraw/zinc/60/29/72/349602972.db2.gz URAGMQIRFJBSMM-LLVKDONJSA-N 1 0 278.352 0.924 50 0 CCAARO CCc1ccccc1OC1CN(C(=O)[C@@H]([NH3+])CO)C1 ZINC000095365472 349603230 /nfs/dbraw/zinc/60/32/30/349603230.db2.gz FUDTUCTYLJOXDC-LBPRGKRZSA-N 1 0 264.325 0.158 50 0 CCAARO O=C(CC[NH2+]C1COC1)N1CCN(c2ccccn2)CC1 ZINC000095450993 349611656 /nfs/dbraw/zinc/61/16/56/349611656.db2.gz JWKKAEQOMNRYCD-UHFFFAOYSA-N 1 0 290.367 0.109 50 0 CCAARO OCc1cnn(-c2cc[nH+]c(N3CCOCC3)c2)c1 ZINC000095704774 349615870 /nfs/dbraw/zinc/61/58/70/349615870.db2.gz ULIBJUUGTOICKK-UHFFFAOYSA-N 1 0 260.297 0.596 50 0 CCAARO Cc1nccn1CCCN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000095500400 349614469 /nfs/dbraw/zinc/61/44/69/349614469.db2.gz NWQFVZCESQBRME-UHFFFAOYSA-N 1 0 291.355 0.256 50 0 CCAARO Cc1ccc(C(=O)N2C[C@@H](CO)[C@H]([NH+](C)C)C2)nc1 ZINC000253411956 352534073 /nfs/dbraw/zinc/53/40/73/352534073.db2.gz PKMOPNLTJCDJEG-WCQYABFASA-N 1 0 263.341 0.385 50 0 CCAARO CCS(=O)(=O)c1ccc(C(=O)N2CC[NH2+]C[C@@H]2C)cc1 ZINC000125609004 187192906 /nfs/dbraw/zinc/19/29/06/187192906.db2.gz LUDIESGNOSOCKO-NSHDSACASA-N 1 0 296.392 0.914 50 0 CCAARO CN(CC[N@H+](C)C1CCCC1)C(=O)Cn1cccnc1=O ZINC000097553219 349643214 /nfs/dbraw/zinc/64/32/14/349643214.db2.gz PLTCPXZZXJSGTD-UHFFFAOYSA-N 1 0 292.383 0.576 50 0 CCAARO CC1(C(=O)N[C@@H](Cc2ccccc2)C(N)=O)CC[NH2+]CC1 ZINC000097600960 349644777 /nfs/dbraw/zinc/64/47/77/349644777.db2.gz OBJROKAUPOTHBC-ZDUSSCGKSA-N 1 0 289.379 0.589 50 0 CCAARO C[NH+](C)[C@H]1CN(Cc2cccc(OCCO)c2)C[C@@H]1O ZINC000097696381 349646668 /nfs/dbraw/zinc/64/66/68/349646668.db2.gz FKQHFVRLJKUPCV-GJZGRUSLSA-N 1 0 280.368 0.164 50 0 CCAARO COCCS(=O)(=O)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000107354995 349737008 /nfs/dbraw/zinc/73/70/08/349737008.db2.gz OIIJCDALQUOXND-WDEREUQCSA-N 1 0 264.391 0.281 50 0 CCAARO OC[C@@H]1CCCN1c1cc(NC[C@H]2CCOC2)ncn1 ZINC000106905952 349734699 /nfs/dbraw/zinc/73/46/99/349734699.db2.gz SYOVPRDDKWZCJQ-NEPJUHHUSA-N 1 0 278.356 0.886 50 0 CCAARO Cn1c2ccc(C[NH2+]CCCS(C)(=O)=O)cc2oc1=O ZINC000253417419 352535058 /nfs/dbraw/zinc/53/50/58/352535058.db2.gz DZHMZQVCVAXRRI-UHFFFAOYSA-N 1 0 298.364 0.656 50 0 CCAARO CNC(=O)CSc1nnc([C@H]2CCC[NH2+]C2)n1C ZINC000426485961 529867609 /nfs/dbraw/zinc/86/76/09/529867609.db2.gz BFHWNGWDIPCNSJ-QMMMGPOBSA-N 1 0 269.374 0.120 50 0 CCAARO COCC1(C(=O)NC[C@@H]2CN(C)CCO2)CCC1 ZINC000367261168 232291195 /nfs/dbraw/zinc/29/11/95/232291195.db2.gz XAGMDPIXMZSKLD-LLVKDONJSA-N 1 0 256.346 0.250 50 0 CCAARO C[NH+](C)C[C@@H]1COCCN1C(=O)c1cc(C2CC2)on1 ZINC000085470259 179075046 /nfs/dbraw/zinc/07/50/46/179075046.db2.gz SGUBLIAHWXGUJD-LLVKDONJSA-N 1 0 279.340 0.955 50 0 CCAARO C[NH+](C)C[C@H]1COCCN1C(=O)c1cc(C2CC2)on1 ZINC000085470260 179075245 /nfs/dbraw/zinc/07/52/45/179075245.db2.gz SGUBLIAHWXGUJD-NSHDSACASA-N 1 0 279.340 0.955 50 0 CCAARO C[C@@]1(CN2CCO[C@@H](Cn3cccn3)C2)CC[NH2+]C1 ZINC000261979077 137026868 /nfs/dbraw/zinc/02/68/68/137026868.db2.gz JBOAEILGLMLVTP-ZIAGYGMSSA-N 1 0 264.373 0.584 50 0 CCAARO COc1ccc(C[C@H]2[NH2+]C[C@H](O)[C@H]2OC(C)=O)cc1 ZINC000000000954 347936591 /nfs/dbraw/zinc/93/65/91/347936591.db2.gz YKJYKKNCCRKFSL-RDBSUJKOSA-N 1 0 265.309 0.502 50 0 in-vivo CCAARO CCc1ccc(C[NH2+]CCNC(=O)c2nonc2N)cc1 ZINC000004488611 347995153 /nfs/dbraw/zinc/99/51/53/347995153.db2.gz RJQJZZVYHSZORJ-UHFFFAOYSA-N 1 0 289.339 0.734 50 0 CCAARO Cc1ccccc1CS(=O)(=O)NCC[NH+](C)C ZINC000013669607 348029515 /nfs/dbraw/zinc/02/95/15/348029515.db2.gz AFJKEKIATMMBRE-UHFFFAOYSA-N 1 0 256.371 0.976 50 0 CCAARO Cc1ccccc1CN1CCN(C(=O)CC[NH3+])CC1 ZINC000019687972 348067236 /nfs/dbraw/zinc/06/72/36/348067236.db2.gz VXVINYVCPGPMQY-UHFFFAOYSA-N 1 0 261.369 0.988 50 0 CCAARO Cn1nnc([C@@H](O)C[NH2+]Cc2ccc(Cl)cc2)n1 ZINC000019691149 348067283 /nfs/dbraw/zinc/06/72/83/348067283.db2.gz LFOMFHAPLYNHQU-JTQLQIEISA-N 1 0 267.720 0.687 50 0 CCAARO COc1cc(CN2CC[NH2+]C[C@H]2CCO)cc(OC)c1 ZINC000019860704 348073180 /nfs/dbraw/zinc/07/31/80/348073180.db2.gz ZLLRZWIJPOZXHJ-CYBMUJFWSA-N 1 0 280.368 0.860 50 0 CCAARO CCCNc1nc2c(cnn2C)c(N2CC[NH+](C)CC2)n1 ZINC000021929765 348079800 /nfs/dbraw/zinc/07/98/00/348079800.db2.gz VYVXTIBLWOCBRG-UHFFFAOYSA-N 1 0 289.387 0.937 50 0 CCAARO OCCN1CC[NH+](C2CCN(Cc3ccco3)CC2)CC1 ZINC000019939077 348074898 /nfs/dbraw/zinc/07/48/98/348074898.db2.gz QFDKQPZTYSWUAB-UHFFFAOYSA-N 1 0 293.411 0.854 50 0 CCAARO CCOC(=O)C1=C(C[N@H+](CC)C2CC2)NC(=O)NC1 ZINC000029913068 348116123 /nfs/dbraw/zinc/11/61/23/348116123.db2.gz JWTBPCGJQPHJGD-UHFFFAOYSA-N 1 0 267.329 0.601 50 0 CCAARO CNC(=O)NC(=O)CC[N@@H+]1CCc2sccc2C1 ZINC000029970172 348117151 /nfs/dbraw/zinc/11/71/51/348117151.db2.gz AWEQYJRPJKTAGM-UHFFFAOYSA-N 1 0 267.354 0.952 50 0 CCAARO CCNc1nc2c(cnn2C)c(N2CC[NH+](CC)CC2)n1 ZINC000021930066 348080199 /nfs/dbraw/zinc/08/01/99/348080199.db2.gz GFGMTBRGZJCJHD-UHFFFAOYSA-N 1 0 289.387 0.937 50 0 CCAARO OCC[NH+]1CCN(CCOc2ccccc2)CC1 ZINC000032498056 348134465 /nfs/dbraw/zinc/13/44/65/348134465.db2.gz CYLWDKPECYZKKY-UHFFFAOYSA-N 1 0 250.342 0.675 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NS(=O)(=O)c1ccc(F)cc1C ZINC000036265271 348161948 /nfs/dbraw/zinc/16/19/48/348161948.db2.gz IINGSQOQMGFWKJ-QWRGUYRKSA-N 1 0 288.344 0.399 50 0 CCAARO [NH3+]CCOCCOCCNC(=O)c1ccccc1 ZINC000036489900 348167636 /nfs/dbraw/zinc/16/76/36/348167636.db2.gz MTRIWIGUNSHUPC-UHFFFAOYSA-N 1 0 252.314 0.408 50 0 CCAARO C[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)c1ccc2c(c1)OCCO2 ZINC000037029999 348181181 /nfs/dbraw/zinc/18/11/81/348181181.db2.gz KCJKLJSHPBCVFV-ZMLRMANQSA-N 1 0 292.335 0.358 50 0 CCAARO O=C([C@H]1C[C@H](O)C[NH2+]1)N1CCN(Cc2cccs2)CC1 ZINC000037800865 348205438 /nfs/dbraw/zinc/20/54/38/348205438.db2.gz HBWPNZVPYXZKCH-WCQYABFASA-N 1 0 295.408 0.115 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N1CCN(Cc2ccccn2)CC1 ZINC000037802770 348206382 /nfs/dbraw/zinc/20/63/82/348206382.db2.gz XGTJJEYKRIQFBW-AWEZNQCLSA-N 1 0 276.384 0.709 50 0 CCAARO [NH3+]C[C@@H]1CCN(S(=O)(=O)c2cc(F)ccc2F)C1 ZINC000050246474 348472182 /nfs/dbraw/zinc/47/21/82/348472182.db2.gz LJPWIPDQEYNDNT-QMMMGPOBSA-N 1 0 276.308 0.934 50 0 CCAARO COC(=O)[C@@H](C)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000051959206 348501122 /nfs/dbraw/zinc/50/11/22/348501122.db2.gz KYHWYZLPLWBQJF-GFCCVEGCSA-N 1 0 270.373 0.592 50 0 CCAARO O=C(Cn1cnnn1)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000052918007 348517213 /nfs/dbraw/zinc/51/72/13/348517213.db2.gz CREJGRZKJKWWTO-CYBMUJFWSA-N 1 0 286.339 0.064 50 0 CCAARO C[C@H](CNC(=O)c1cnn(C)c1)C[NH+]1CCCC1 ZINC000055539394 348579271 /nfs/dbraw/zinc/57/92/71/348579271.db2.gz ZIYUWCZMVUHUHN-LLVKDONJSA-N 1 0 250.346 0.882 50 0 CCAARO C[NH+](C)CCN1CCN(C(=O)c2ccccn2)CC1 ZINC000055196987 348572634 /nfs/dbraw/zinc/57/26/34/348572634.db2.gz CSBCIHKSVSZRAH-UHFFFAOYSA-N 1 0 262.357 0.401 50 0 CCAARO Cc1cc(C(=O)NCCCN2CC[NH+](C)CC2)no1 ZINC000061524475 348654325 /nfs/dbraw/zinc/65/43/25/348654325.db2.gz JTFXHMMMLCDJGD-UHFFFAOYSA-N 1 0 266.345 0.350 50 0 CCAARO CN(Cc1ccccc1)C[C@H](O)C[N@@H+]1CCC[C@H](O)C1 ZINC000058159295 348621922 /nfs/dbraw/zinc/62/19/22/348621922.db2.gz IRFGNEMDWWWVJJ-HOTGVXAUSA-N 1 0 278.396 0.936 50 0 CCAARO COC(=O)CS(=O)(=O)Cc1ccc(C[NH3+])cc1 ZINC000058261439 348623700 /nfs/dbraw/zinc/62/37/00/348623700.db2.gz HYINPNLXXBSLAF-UHFFFAOYSA-N 1 0 257.311 0.233 50 0 CCAARO C[C@H]1CCCC[N@@H+]1CCNS(=O)(=O)N1CCOCC1 ZINC000058561992 348628959 /nfs/dbraw/zinc/62/89/59/348628959.db2.gz ZLUZBFGVDDFPJE-LBPRGKRZSA-N 1 0 291.417 0.027 50 0 CCAARO COCC[N@@H+]1CCCN(c2nccc(OC)n2)CC1 ZINC000060340037 348641573 /nfs/dbraw/zinc/64/15/73/348641573.db2.gz KZWWTISXRSKQEZ-UHFFFAOYSA-N 1 0 266.345 0.644 50 0 CCAARO CC[N@H+](C)CCNC(=O)[C@H]1CC(=O)N(CC2CC2)C1 ZINC000065403873 348713609 /nfs/dbraw/zinc/71/36/09/348713609.db2.gz WSRDMQXKVBLEMF-LBPRGKRZSA-N 1 0 267.373 0.313 50 0 CCAARO Cn1cnnc1CCNC(=O)[C@@H]1CCCCC[N@@H+]1C ZINC000065403275 348713653 /nfs/dbraw/zinc/71/36/53/348713653.db2.gz GCYZQSBZHWZVSJ-NSHDSACASA-N 1 0 265.361 0.348 50 0 CCAARO CC[N@H+](C)CCNC(=O)[C@@H]1CC(=O)N(C(C)C)C1 ZINC000065407653 348714644 /nfs/dbraw/zinc/71/46/44/348714644.db2.gz NHIXPXLLUMIDRB-LLVKDONJSA-N 1 0 255.362 0.311 50 0 CCAARO C[C@@H]1CCCC[N@@H+]1CCCNC(=O)Cn1cnnn1 ZINC000065428063 348715068 /nfs/dbraw/zinc/71/50/68/348715068.db2.gz UDFPRAOIBUUTMD-LLVKDONJSA-N 1 0 266.349 0.054 50 0 CCAARO CCn1c(=O)n(Cc2ncccn2)nc1C1CC[NH2+]CC1 ZINC000065451492 348716348 /nfs/dbraw/zinc/71/63/48/348716348.db2.gz MLXFXTOGTLAFGX-UHFFFAOYSA-N 1 0 288.355 0.370 50 0 CCAARO CC[NH+]1CCN([C@H](C)CNC(=O)NCc2cc[nH]n2)CC1 ZINC000065451745 348716483 /nfs/dbraw/zinc/71/64/83/348716483.db2.gz WLCZQSZQQDBWIW-GFCCVEGCSA-N 1 0 294.403 0.235 50 0 CCAARO O=C1C[C@H]2CC[C@@H](CN1)[N@H+]2Cc1ccc(CO)o1 ZINC000065455304 348717111 /nfs/dbraw/zinc/71/71/11/348717111.db2.gz QUCZZBPBJPKWQM-ZJUUUORDSA-N 1 0 250.298 0.625 50 0 CCAARO Cn1ccnc1CN1CC[NH+](CC(C)(C)O)CC1 ZINC000065594091 348722899 /nfs/dbraw/zinc/72/28/99/348722899.db2.gz MYVJVUSRQQOWDL-UHFFFAOYSA-N 1 0 252.362 0.309 50 0 CCAARO Cc1cccnc1CCNc1nc2c(c(=O)[nH]1)CC[NH2+]CC2 ZINC000063855758 348694915 /nfs/dbraw/zinc/69/49/15/348694915.db2.gz RUNYWZSOZQBTEF-UHFFFAOYSA-N 1 0 299.378 0.816 50 0 CCAARO O=C(C[C@H]1NC(=O)c2ccccc21)N1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000065370870 348711599 /nfs/dbraw/zinc/71/15/99/348711599.db2.gz UKESURQMUBRVGS-UHIISALHSA-N 1 0 285.347 0.824 50 0 CCAARO Cc1ccc(C[N@@H+]2CC[C@H](CNC(=O)C(N)=O)C2)cc1C ZINC000067587598 348777619 /nfs/dbraw/zinc/77/76/19/348777619.db2.gz QLBVPXLFJWMZPQ-CQSZACIVSA-N 1 0 289.379 0.727 50 0 CCAARO Cc1nc(CC[NH3+])cc(NCCCN2CCOCC2)n1 ZINC000067723548 348783174 /nfs/dbraw/zinc/78/31/74/348783174.db2.gz CDXFMYOWSXDJIR-UHFFFAOYSA-N 1 0 279.388 0.420 50 0 CCAARO Cc1nc(N[C@H]2CCN(C)C2=O)cc(C2CC[NH2+]CC2)n1 ZINC000067726395 348783424 /nfs/dbraw/zinc/78/34/24/348783424.db2.gz PLMKBFAVMUHADX-LBPRGKRZSA-N 1 0 289.383 0.895 50 0 CCAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1[nH]c(CC)nc1C ZINC000067805886 348785545 /nfs/dbraw/zinc/78/55/45/348785545.db2.gz RHJCWIGXFPKVTH-JQWIXIFHSA-N 1 0 279.388 0.318 50 0 CCAARO O=C([O-])C[C@@H]1CC[NH2+]C[C@@H]1CC[NH+]1CCOCC1 ZINC000067870521 348788120 /nfs/dbraw/zinc/78/81/20/348788120.db2.gz YRIQQLGDQQAISC-RYUDHWBXSA-N 1 0 256.346 0.409 50 0 biogenic,in-vitro CCAARO O=C(CO)NC[C@@H]1CC[N@H+](Cc2ccccc2F)C1 ZINC000067867806 348788315 /nfs/dbraw/zinc/78/83/15/348788315.db2.gz YNFLXMFYIDZDMH-NSHDSACASA-N 1 0 266.316 0.756 50 0 CCAARO Cc1nc(C[NH3+])cc(NCCCN2CCCC2=O)n1 ZINC000067981840 348793384 /nfs/dbraw/zinc/79/33/84/348793384.db2.gz LNJFZKCGYSAIMP-UHFFFAOYSA-N 1 0 263.345 0.668 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)Cn2cc(C)cn2)C1 ZINC000068477525 348812036 /nfs/dbraw/zinc/81/20/36/348812036.db2.gz VCVCMDISLSKKJW-CYBMUJFWSA-N 1 0 280.372 0.276 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]CCN2CCCC2=O)c1 ZINC000069528917 348850336 /nfs/dbraw/zinc/85/03/36/348850336.db2.gz RNEXHBMUOXSAFX-GFCCVEGCSA-N 1 0 250.346 0.792 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]C[C@H](O)Cn2cccn2)c1 ZINC000069571468 348852005 /nfs/dbraw/zinc/85/20/05/348852005.db2.gz OMMOVRNJHIHSOH-STQMWFEESA-N 1 0 263.345 0.427 50 0 CCAARO C[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)c1nccnc1N ZINC000069571166 348852584 /nfs/dbraw/zinc/85/25/84/348852584.db2.gz BPDZCVYHKYEVAC-MNOVXSKESA-N 1 0 275.356 0.758 50 0 CCAARO CC(C)(C)[C@@H](O)C[NH+]1CCN([C@H]2CCOC2=O)CC1 ZINC000069629947 348855337 /nfs/dbraw/zinc/85/53/37/348855337.db2.gz IPALHIWSELUFHC-RYUDHWBXSA-N 1 0 270.373 0.327 50 0 CCAARO CC(C)(O)CN1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069630194 348855888 /nfs/dbraw/zinc/85/58/88/348855888.db2.gz XOCZSELTJMXELN-LBPRGKRZSA-N 1 0 258.406 0.782 50 0 CCAARO COC(=O)CNC(=O)CC[N@@H+]1CCO[C@H]2CCCC[C@@H]21 ZINC000069899025 348865399 /nfs/dbraw/zinc/86/53/99/348865399.db2.gz LUHLDCGYGQPPIW-RYUDHWBXSA-N 1 0 284.356 0.309 50 0 CCAARO C[C@H](O)C[NH+]1CCN(CCC(=O)NC(C)(C)C)CC1 ZINC000069950536 348867855 /nfs/dbraw/zinc/86/78/55/348867855.db2.gz FGPGBSINIHUQLO-LBPRGKRZSA-N 1 0 271.405 0.290 50 0 CCAARO c1cc(C[NH2+][C@H]2CCCN(c3cccnn3)C2)n[nH]1 ZINC000070015532 348869988 /nfs/dbraw/zinc/86/99/88/348869988.db2.gz VJCMQWFRBMWPJP-LBPRGKRZSA-N 1 0 258.329 0.958 50 0 CCAARO CC(C)(C)[C@@H](Cn1ccnc1)NC(=O)C1([NH3+])CC1 ZINC000071762788 348911224 /nfs/dbraw/zinc/91/12/24/348911224.db2.gz WSDRFEGHHGHQAR-SNVBAGLBSA-N 1 0 250.346 0.905 50 0 CCAARO COc1c(C)cnc(C[N@@H+]2CC[C@H](CO)[C@H](O)C2)c1C ZINC000072152335 348915795 /nfs/dbraw/zinc/91/57/95/348915795.db2.gz ZIAXZYWXMAEXER-TZMCWYRMSA-N 1 0 280.368 0.882 50 0 CCAARO COCc1nc2c(cnn2C)c(N2[C@@H]3CC[C@H]2C[NH2+]C3)n1 ZINC000072144017 348915815 /nfs/dbraw/zinc/91/58/15/348915815.db2.gz LCWBZFDZOLIUCY-AOOOYVTPSA-N 1 0 288.355 0.450 50 0 CCAARO c1cnn(CC[NH2+][C@@H]2CCCN(c3ccncn3)C2)c1 ZINC000072234215 348917026 /nfs/dbraw/zinc/91/70/26/348917026.db2.gz CLUPEGVUNLYSFO-CYBMUJFWSA-N 1 0 272.356 0.932 50 0 CCAARO Cn1cccc1C(=O)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000072268986 348917696 /nfs/dbraw/zinc/91/76/96/348917696.db2.gz YIHFKYOCLBECHD-TZMCWYRMSA-N 1 0 277.368 0.696 50 0 CCAARO CC[C@H](C(N)=O)[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(C)=O ZINC000072268563 348917924 /nfs/dbraw/zinc/91/79/24/348917924.db2.gz LNAPRRBTQWBTNU-FRRDWIJNSA-N 1 0 267.373 0.726 50 0 CCAARO O=C(NC[C@H]1CCCO1)N[C@@H]1CC[N@H+](CC2CC2)C1 ZINC000072273316 348918171 /nfs/dbraw/zinc/91/81/71/348918171.db2.gz XBGBHORHVBWANZ-CHWSQXEVSA-N 1 0 267.373 0.949 50 0 CCAARO CCOC(=O)C1CC[NH+]([C@@H]2C[C@@H](C(=O)OC)C[C@@H]2O)CC1 ZINC000072309019 348921016 /nfs/dbraw/zinc/92/10/16/348921016.db2.gz CPKFIAQAMFUTGG-UPJWGTAASA-N 1 0 299.367 0.574 50 0 CCAARO CC(C)[N@@H+]1CCCC[C@H]1C(=O)NCC1(O)CCOCC1 ZINC000074197354 348978646 /nfs/dbraw/zinc/97/86/46/348978646.db2.gz CTIZXIDTOIWMHQ-ZDUSSCGKSA-N 1 0 284.400 0.907 50 0 CCAARO Cc1cnn([C@H](C)[C@H](C)[NH2+]CCCS(N)(=O)=O)c1 ZINC000075606756 349041881 /nfs/dbraw/zinc/04/18/81/349041881.db2.gz YSUBFGGPEQDJOE-WDEREUQCSA-N 1 0 274.390 0.409 50 0 CCAARO CCN1CCO[C@@H](C[NH2+]Cc2nc(C)ccc2O)C1 ZINC000075133631 349023939 /nfs/dbraw/zinc/02/39/39/349023939.db2.gz GQKKUXMHSYIPLZ-LBPRGKRZSA-N 1 0 265.357 0.906 50 0 CCAARO COC[C@H](O)C[N@@H+]1CCCC[C@@H]1CN1CCOCC1 ZINC000075969049 349061185 /nfs/dbraw/zinc/06/11/85/349061185.db2.gz ITNJZGCMNRQLKR-ZIAGYGMSSA-N 1 0 272.389 0.180 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@H](COC(=O)c2ccnn2C)C1 ZINC000076020425 349063243 /nfs/dbraw/zinc/06/32/43/349063243.db2.gz IBHINSQLVINICD-LBPRGKRZSA-N 1 0 281.356 0.934 50 0 CCAARO C[C@@H]1C[C@@H](N(C)CC(=O)N2CCOCC2)CC[N@@H+]1C ZINC000076040387 349064339 /nfs/dbraw/zinc/06/43/39/349064339.db2.gz UYUKSNYHGLYJHU-OLZOCXBDSA-N 1 0 269.389 0.260 50 0 CCAARO Cc1nc(CN(C)[C@H]2CC[N@H+](CCn3cncn3)C2)no1 ZINC000076047365 349065174 /nfs/dbraw/zinc/06/51/74/349065174.db2.gz PKRLLVZHMAMMGU-LBPRGKRZSA-N 1 0 291.359 0.176 50 0 CCAARO Cc1cc(OCC(=O)N2C[C@H]([NH+](C)C)[C@@H](C)C2)no1 ZINC000076050771 349066521 /nfs/dbraw/zinc/06/65/21/349066521.db2.gz HCBDKJZYKCACIV-ONGXEEELSA-N 1 0 267.329 0.770 50 0 CCAARO CCCn1nc(C(=O)N2C[C@@H](C)[C@@H]([NH+](C)C)C2)ccc1=O ZINC000078895565 349159150 /nfs/dbraw/zinc/15/91/50/349159150.db2.gz YMOUOLAQYZTLKQ-YPMHNXCESA-N 1 0 292.383 0.675 50 0 CCAARO NC(=O)NC1CC[NH+](CCC(=O)N2CCCCC2)CC1 ZINC000089819122 349408851 /nfs/dbraw/zinc/40/88/51/349408851.db2.gz CQJOTEJVDVVHEC-UHFFFAOYSA-N 1 0 282.388 0.522 50 0 CCAARO COC[C@@H](O)C[N@H+](C)C[C@H](O)c1ccc(F)cc1 ZINC000089340104 349382315 /nfs/dbraw/zinc/38/23/15/349382315.db2.gz FWXKOSUEYPFCKF-STQMWFEESA-N 1 0 257.305 0.798 50 0 CCAARO CN1CCO[C@H](C[NH2+]Cc2ccc(C(N)=O)cc2)C1 ZINC000089385658 349383893 /nfs/dbraw/zinc/38/38/93/349383893.db2.gz UPUITNVJWALEIC-CYBMUJFWSA-N 1 0 263.341 0.206 50 0 CCAARO CC[C@@H]1CN(C(=O)C2(C(=O)NC)CC2)C[C@H]1[NH+](C)C ZINC000089948331 349415841 /nfs/dbraw/zinc/41/58/41/349415841.db2.gz YHEIECBIDZNDOR-GHMZBOCLSA-N 1 0 267.373 0.311 50 0 CCAARO Cc1nnc(C[N@@H+]2CC[C@@]3(C2)CCCN(C)C3=O)n1C ZINC000091452597 180159649 /nfs/dbraw/zinc/15/96/49/180159649.db2.gz YRLFVRABGWYLFC-CQSZACIVSA-N 1 0 277.372 0.568 50 0 CCAARO Nc1nccc(N2C[C@H](CO)[C@H](C[NH+]3CCCCC3)C2)n1 ZINC000091657404 180217906 /nfs/dbraw/zinc/21/79/06/180217906.db2.gz IUHNWPUFMAQPFB-CHWSQXEVSA-N 1 0 291.399 0.589 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CN(Cc2nc(C)c[nH]2)C[C@@H]1CO ZINC000091663184 180220423 /nfs/dbraw/zinc/22/04/23/180220423.db2.gz GVARKYDRNXMWFR-ZIAGYGMSSA-N 1 0 296.415 0.337 50 0 CCAARO CC(C)[C@]1(O)C[N@H+](CC(=O)N2CCOCC2)C[C@H]1C ZINC000091769545 180249656 /nfs/dbraw/zinc/24/96/56/180249656.db2.gz GZOJFKVPKARXPC-TZMCWYRMSA-N 1 0 270.373 0.184 50 0 CCAARO CCC[C@H]1CN(C(=O)CCCn2cncn2)C[C@@H]1[NH3+] ZINC000091725142 180241521 /nfs/dbraw/zinc/24/15/21/180241521.db2.gz DJVJFAVNFPOZHN-RYUDHWBXSA-N 1 0 265.361 0.644 50 0 CCAARO COCCOc1ccccc1C(=O)N1CC[C@H]([NH3+])C1 ZINC000132646934 350314026 /nfs/dbraw/zinc/31/40/26/350314026.db2.gz LFNNBKUMVZLWEL-NSHDSACASA-N 1 0 264.325 0.885 50 0 CCAARO CSc1cncc(NC[C@](C)(O)C[NH+](C)C)n1 ZINC000132877313 350319025 /nfs/dbraw/zinc/31/90/25/350319025.db2.gz OICNMGXTQGUAQA-NSHDSACASA-N 1 0 256.375 0.923 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1csc(C(C)C)n1 ZINC000134054119 350352633 /nfs/dbraw/zinc/35/26/33/350352633.db2.gz UAISFMHHQMTUDL-WPRPVWTQSA-N 1 0 269.370 0.983 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2ccc(C(N)=O)s2)C1 ZINC000134061293 350353195 /nfs/dbraw/zinc/35/31/95/350353195.db2.gz DKTONVSPNRZAFZ-QMMMGPOBSA-N 1 0 267.354 0.671 50 0 CCAARO COCC[C@@]1(C(=O)[O-])CCC[N@H+](CC(C)(C)[NH3+])C1 ZINC000092098071 180324847 /nfs/dbraw/zinc/32/48/47/180324847.db2.gz KFVDMGFAOFBLMU-ZDUSSCGKSA-N 1 0 258.362 0.927 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CN(C(=O)C2CCC2)C[C@@H]1CO ZINC000092097586 180323645 /nfs/dbraw/zinc/32/36/45/180323645.db2.gz AOZVEEHUBRPODO-ZIAGYGMSSA-N 1 0 284.400 0.432 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)C[C@H](C)O1 ZINC000106132868 186104415 /nfs/dbraw/zinc/10/44/15/186104415.db2.gz XSWORXHGXMFHND-XQQFMLRXSA-N 1 0 297.399 0.032 50 0 CCAARO C[C@H](CN1CC[NH+](C)CC1)NC(=O)N[C@H]1C[C@@H]1C ZINC000106910080 186149791 /nfs/dbraw/zinc/14/97/91/186149791.db2.gz DDGLGMDQIUESDS-TUAOUCFPSA-N 1 0 254.378 0.330 50 0 CCAARO O=C(NC[C@@H](O)c1ccccc1F)[C@@H]1CC[NH2+]C1 ZINC000151454508 350501790 /nfs/dbraw/zinc/50/17/90/350501790.db2.gz BPLHERKBHSWAKM-BXKDBHETSA-N 1 0 252.289 0.585 50 0 CCAARO CN1CC[N@@H+](C2CCOCC2)C[C@@]12CCNC(=O)CC2 ZINC000107653483 186182625 /nfs/dbraw/zinc/18/26/25/186182625.db2.gz DITYAGXWQFRSPL-OAHLLOKOSA-N 1 0 281.400 0.452 50 0 CCAARO CC(C)c1nccn1CCC(=O)N1CC[C@H]([NH3+])C1 ZINC000152389977 350526943 /nfs/dbraw/zinc/52/69/43/350526943.db2.gz YDBOUTHCZCAYON-NSHDSACASA-N 1 0 250.346 0.956 50 0 CCAARO C[C@@H]1CN(C(=O)Cn2cc(C3CC3)nn2)C[C@H](C)[NH2+]1 ZINC000154285583 350581352 /nfs/dbraw/zinc/58/13/52/350581352.db2.gz WYZBFBMYOKBKDX-AOOOYVTPSA-N 1 0 263.345 0.364 50 0 CCAARO [NH3+]C[C@H]1CCN(C(=O)c2ccccc2N2CCOCC2)C1 ZINC000178577921 351235669 /nfs/dbraw/zinc/23/56/69/351235669.db2.gz WHZJSPXUJGGFGO-CYBMUJFWSA-N 1 0 289.379 0.944 50 0 CCAARO COC(=O)[C@@H](NC(=O)C[NH+](C)C)c1ccsc1 ZINC000188879933 351636756 /nfs/dbraw/zinc/63/67/56/351636756.db2.gz UCUVWVDGVNADSG-JTQLQIEISA-N 1 0 256.327 0.640 50 0 CCAARO COCC[NH2+]C[C@H](O)COc1ccc2c(c1)CCC(=O)N2 ZINC000123568142 187098807 /nfs/dbraw/zinc/09/88/07/187098807.db2.gz MPZJMSMDTFSYCR-LBPRGKRZSA-N 1 0 294.351 0.547 50 0 CCAARO COc1ccc(C(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C)nn1 ZINC000195531907 351918339 /nfs/dbraw/zinc/91/83/39/351918339.db2.gz KMENQKOANDRKLO-MNOVXSKESA-N 1 0 276.340 0.794 50 0 CCAARO CCCC[C@@H]([NH3+])C(=O)N1CCOC2(CCOCC2)C1 ZINC000195554434 351918983 /nfs/dbraw/zinc/91/89/83/351918983.db2.gz RJOOQMVIKHYEGW-GFCCVEGCSA-N 1 0 270.373 0.912 50 0 CCAARO O=C([C@@H]1CCCN1C[C@@H](O)C(F)(F)F)N1CCOCC1 ZINC000195564284 351919177 /nfs/dbraw/zinc/91/91/77/351919177.db2.gz WEJWTJNJOPJVIF-VHSXEESVSA-N 1 0 296.289 0.233 50 0 CCAARO COCCN1[C@H](C)CN(C(=O)[C@@H]([NH3+])C(C)C)C[C@@H]1C ZINC000195554734 351919234 /nfs/dbraw/zinc/91/92/34/351919234.db2.gz VMPRSIJZSYHPPF-XQQFMLRXSA-N 1 0 271.405 0.537 50 0 CCAARO Nc1ncccc1CN1CC[NH+](C2CCOCC2)CC1 ZINC000215337568 351935094 /nfs/dbraw/zinc/93/50/94/351935094.db2.gz RBPHIVTZFLKDRC-UHFFFAOYSA-N 1 0 276.384 0.960 50 0 CCAARO O=C(NCCc1nc2ccccc2[nH]1)[C@@H]1C[NH2+]CCO1 ZINC000215610511 351936506 /nfs/dbraw/zinc/93/65/06/351936506.db2.gz MJMSJUYWLZEUIX-LBPRGKRZSA-N 1 0 274.324 0.210 50 0 CCAARO Cc1nc2c([nH]1)C[C@H](C(=O)NCc1nnc(C)o1)CC2 ZINC000225519316 352007881 /nfs/dbraw/zinc/00/78/81/352007881.db2.gz LEIKGMJTKCKFJU-SECBINFHSA-N 1 0 275.312 0.831 50 0 CCAARO Cc1nnsc1C(=O)N1CCC([N@@H+]2CC[C@@H](O)C2)CC1 ZINC000225627000 352009893 /nfs/dbraw/zinc/00/98/93/352009893.db2.gz GOPPWCIURKMLKL-LLVKDONJSA-N 1 0 296.396 0.518 50 0 CCAARO Cc1nnc([C@@H](C)Nc2cc(C3CC([NH3+])C3)nc(N)n2)[nH]1 ZINC000218813327 351961676 /nfs/dbraw/zinc/96/16/76/351961676.db2.gz ZHGIGOMBJIRJDF-KXNKJCORSA-N 1 0 288.359 0.863 50 0 CCAARO C[N@@H+]1C[C@H](NC(=O)CCOc2ccccc2)C[C@H]1CO ZINC000219622527 351968415 /nfs/dbraw/zinc/96/84/15/351968415.db2.gz DSTOKQBXRLSEPI-OLZOCXBDSA-N 1 0 278.352 0.637 50 0 CCAARO Cc1ncsc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+](C)C ZINC000220254011 351972451 /nfs/dbraw/zinc/97/24/51/351972451.db2.gz IJKTZQMXMLAIOG-LMLFDSFASA-N 1 0 281.381 0.899 50 0 CCAARO C[C@@H]([NH3+])C(=O)NCc1nncn1CCc1ccccc1 ZINC000220404130 351973873 /nfs/dbraw/zinc/97/38/73/351973873.db2.gz HAUCOJFYAVXLMO-LLVKDONJSA-N 1 0 273.340 0.484 50 0 CCAARO Cc1ncn(CC(=O)N2CC[N@@H+]3CCC[C@H]3C2)c1C ZINC000221373899 351978282 /nfs/dbraw/zinc/97/82/82/351978282.db2.gz UQCFKPIKRCRAKW-ZDUSSCGKSA-N 1 0 262.357 0.807 50 0 CCAARO C[N@@H+]1CCC[C@@H](C(=O)NCCc2nnc(N)s2)C1 ZINC000222318868 351982205 /nfs/dbraw/zinc/98/22/05/351982205.db2.gz MCGVVVXTGPJKLF-MRVPVSSYSA-N 1 0 269.374 0.121 50 0 CCAARO CN(CC1(CO)CCC1)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000223552446 351987112 /nfs/dbraw/zinc/98/71/12/351987112.db2.gz HORQFIWRSKUKES-UHFFFAOYSA-N 1 0 291.399 0.862 50 0 CCAARO CN(C)C(=O)c1cccc(S(=O)(=O)NCCC[NH3+])c1 ZINC000225477670 352006112 /nfs/dbraw/zinc/00/61/12/352006112.db2.gz AJNFWQVJVKIVCI-UHFFFAOYSA-N 1 0 285.369 0.016 50 0 CCAARO NC(=O)[C@@H]1CCN(c2cc(N3CCCC3)ncn2)C1 ZINC000225478185 352006520 /nfs/dbraw/zinc/00/65/20/352006520.db2.gz CDTGBJOBJSMOMI-SNVBAGLBSA-N 1 0 261.329 0.388 50 0 CCAARO CCn1ncc(C(=O)N2CC[NH2+]CC2)c1C(F)(F)F ZINC000236978312 352233687 /nfs/dbraw/zinc/23/36/87/352233687.db2.gz IEDLDYJYMOXFQH-UHFFFAOYSA-N 1 0 276.262 0.967 50 0 CCAARO Cc1nn(CC(=O)N2CC[NH2+][C@@H](C)C2)c(C)c1Cl ZINC000237615828 352274620 /nfs/dbraw/zinc/27/46/20/352274620.db2.gz FJUVPLMJGCRVMU-QMMMGPOBSA-N 1 0 270.764 0.974 50 0 CCAARO COCCOc1ccc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000237143475 352246161 /nfs/dbraw/zinc/24/61/61/352246161.db2.gz QWQOLUOOQKQVDP-JSGCOSHPSA-N 1 0 294.351 0.051 50 0 CCAARO CC[C@H]1CCCC[N@@H+]1CCNC(=O)[C@H]1COCCO1 ZINC000245344070 352317406 /nfs/dbraw/zinc/31/74/06/352317406.db2.gz XFXQFWADZWXKHJ-QWHCGFSZSA-N 1 0 270.373 0.783 50 0 CCAARO CCOC[C@@H](O)C[N@@H+]1CCCC[C@H]1CN1CCOCC1 ZINC000245339304 352317442 /nfs/dbraw/zinc/31/74/42/352317442.db2.gz RVQZKEZYTGZOSQ-GJZGRUSLSA-N 1 0 286.416 0.571 50 0 CCAARO C[C@@H]1CCCCN1CCNC(=O)[C@H]1CCS(=O)(=O)C1 ZINC000241173102 352304998 /nfs/dbraw/zinc/30/49/98/352304998.db2.gz KGBWEYUBPHJJKM-NEPJUHHUSA-N 1 0 288.413 0.412 50 0 CCAARO CC[C@H](C)NC(=O)CN1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000240540869 352305266 /nfs/dbraw/zinc/30/52/66/352305266.db2.gz GPVXDWNAHIKQRP-UONOGXRCSA-N 1 0 299.459 0.926 50 0 CCAARO CNC(=O)[C@H]1CCCC[N@@H+]1CCOC[C@H]1CCCO1 ZINC000241644230 352305981 /nfs/dbraw/zinc/30/59/81/352305981.db2.gz PPKICXSRXFNDGX-CHWSQXEVSA-N 1 0 270.373 0.783 50 0 CCAARO OC[C@@]1(O)CCC[N@H+](CCn2cc(Cl)cn2)CC1 ZINC000243915005 352308621 /nfs/dbraw/zinc/30/86/21/352308621.db2.gz BLKXCYLAHSXHLI-GFCCVEGCSA-N 1 0 273.764 0.746 50 0 CCAARO O=c1[nH]ccn1CC[NH+]1CCC2(CC1)OCCC[C@@H]2O ZINC000243901602 352308762 /nfs/dbraw/zinc/30/87/62/352308762.db2.gz BDGCBIXOSAVBFX-LBPRGKRZSA-N 1 0 281.356 0.182 50 0 CCAARO CCCn1ccnc1CNC(=O)CN1CC[C@@H]([NH+](C)C)C1 ZINC000244715850 352312238 /nfs/dbraw/zinc/31/22/38/352312238.db2.gz LDPOVCSFMNBLGR-CYBMUJFWSA-N 1 0 293.415 0.545 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)C[C@H]1CCCO1 ZINC000246952077 352389884 /nfs/dbraw/zinc/38/98/84/352389884.db2.gz DDOISEDHFICPNI-FRRDWIJNSA-N 1 0 288.413 0.664 50 0 CCAARO CC(C)CCC[C@H](C)[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O ZINC000248243698 352434422 /nfs/dbraw/zinc/43/44/22/352434422.db2.gz FWFJBLFSYAHYQY-QJPTWQEYSA-N 1 0 263.403 0.949 50 0 CCAARO C[C@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1ccncc1 ZINC000252666769 352521588 /nfs/dbraw/zinc/52/15/88/352521588.db2.gz CEHPJQAZQFWYHK-WCQYABFASA-N 1 0 283.397 0.841 50 0 CCAARO C[C@H](C(=O)N1CC[NH+]([C@H]2CCC[C@H]2O)CC1)n1cccn1 ZINC000252679881 352522583 /nfs/dbraw/zinc/52/25/83/352522583.db2.gz SNPHYGLWPOVCPQ-HZSPNIEDSA-N 1 0 292.383 0.502 50 0 CCAARO C[C@H](C(=O)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1)n1cccn1 ZINC000252679882 352522974 /nfs/dbraw/zinc/52/29/74/352522974.db2.gz SNPHYGLWPOVCPQ-MGPQQGTHSA-N 1 0 292.383 0.502 50 0 CCAARO CC[N@@H+]1CC[C@H]2OCCN(C(=O)c3ccc(=O)[nH]c3)[C@H]2C1 ZINC000293765905 353837748 /nfs/dbraw/zinc/83/77/48/353837748.db2.gz AIGMLZQAIBZHDM-QWHCGFSZSA-N 1 0 291.351 0.722 50 0 CCAARO O=C(NCc1cc2ccccc2o1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000299747633 354044331 /nfs/dbraw/zinc/04/43/31/354044331.db2.gz DLVROJOSCOTRAK-ZYHUDNBSSA-N 1 0 260.293 0.772 50 0 CCAARO C[C@H](Cc1ccccc1F)NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299750323 354045729 /nfs/dbraw/zinc/04/57/29/354045729.db2.gz NBUUAXZZUJUDLS-XWIASGKRSA-N 1 0 266.316 0.596 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CCCCN1C(=O)c1ccc(C(N)=O)cn1 ZINC000299749295 354045777 /nfs/dbraw/zinc/04/57/77/354045777.db2.gz JWAUKMZCBOVLHA-BXKDBHETSA-N 1 0 276.340 0.522 50 0 CCAARO O=C(NCc1ccc2c(c1)CCC2)[C@H]1C[C@H](O)C[NH2+]1 ZINC000299753117 354046397 /nfs/dbraw/zinc/04/63/97/354046397.db2.gz WWVXUHVHNKIMBG-UONOGXRCSA-N 1 0 260.337 0.514 50 0 CCAARO CC(C)C(=O)N[C@@H](C)c1nnc2n1CC[NH2+]CC2 ZINC000299763889 354048701 /nfs/dbraw/zinc/04/87/01/354048701.db2.gz GTAHWSIJOVXUTL-VIFPVBQESA-N 1 0 251.334 0.257 50 0 CCAARO O=C(NC[C@]1(O)CC[NH2+]C1)Nc1ccc(F)c(F)c1 ZINC000299773053 354049715 /nfs/dbraw/zinc/04/97/15/354049715.db2.gz DBBQUNCAHNGGAZ-LBPRGKRZSA-N 1 0 271.267 0.811 50 0 CCAARO [NH3+][C@@H](CO)C(=O)NC1(c2cc(F)cc(F)c2)CC1 ZINC000299784842 354051023 /nfs/dbraw/zinc/05/10/23/354051023.db2.gz HVXXVKOLFRQVIS-JTQLQIEISA-N 1 0 256.252 0.390 50 0 CCAARO COCCN1C[C@H](C[N@H+](C)Cc2c[nH]nc2C)CC1=O ZINC000299798569 354054507 /nfs/dbraw/zinc/05/45/07/354054507.db2.gz RDZNPJOVNNYWFM-LBPRGKRZSA-N 1 0 280.372 0.645 50 0 CCAARO C[C@H](O)C[C@@H]1CCCCC[N@@H+]1CCS(=O)(=O)N(C)C ZINC000311717242 354202662 /nfs/dbraw/zinc/20/26/62/354202662.db2.gz TWRWLSSLVZSFME-STQMWFEESA-N 1 0 292.445 0.893 50 0 CCAARO C[C@@H]1[NH2+]CCC[C@@H]1C(=O)N1CCNC[C@H]1c1cccnc1 ZINC000333418687 354758462 /nfs/dbraw/zinc/75/84/62/354758462.db2.gz SEPIXTDZVDTSFR-QEJZJMRPSA-N 1 0 288.395 0.943 50 0 CCAARO CC(C)[C@H]1[NH2+]CC[C@H]1C(=O)N1CCN(C(=O)N(C)C)CC1 ZINC000336004342 355071376 /nfs/dbraw/zinc/07/13/76/355071376.db2.gz YFDGHEXJEYPWDD-CHWSQXEVSA-N 1 0 296.415 0.446 50 0 CCAARO CC(=O)N[C@H](CC(C)C)C(=O)NCC1(O)CC[NH+](C)CC1 ZINC000341606918 355702826 /nfs/dbraw/zinc/70/28/26/355702826.db2.gz LYNQWAYPEUGGJM-CYBMUJFWSA-N 1 0 299.415 0.110 50 0 CCAARO CNC(=O)c1cccnc1NC[C@@H](O)C[NH+]1CCCCC1 ZINC000360952291 138016963 /nfs/dbraw/zinc/01/69/63/138016963.db2.gz YTRJQBMZVWFIPS-GFCCVEGCSA-N 1 0 292.383 0.700 50 0 CCAARO C[C@@H]1CCC[NH2+][C@H]1CNC(=O)COC[C@H]1CCCO1 ZINC000390834587 357745249 /nfs/dbraw/zinc/74/52/49/357745249.db2.gz GRHIOPMETQRKKI-UPJWGTAASA-N 1 0 270.373 0.686 50 0 CCAARO O=C(c1cc(-c2ccco2)n[nH]1)N1CCO[C@@H]2C[NH2+]C[C@@H]21 ZINC000569474267 358767777 /nfs/dbraw/zinc/76/77/77/358767777.db2.gz QUGDKGYEHKMDDA-WCQYABFASA-N 1 0 288.307 0.483 50 0 CCAARO CC[N@@H+]1CCN(C(=O)c2cncc(=O)[nH]2)CC1(C)C ZINC000584891244 359230662 /nfs/dbraw/zinc/23/06/62/359230662.db2.gz AWNKBOSHFSEJET-UHFFFAOYSA-N 1 0 264.329 0.326 50 0 CCAARO COCC[N@@H+]1CC[C@H](C(=O)NCCN2CCCCC2=O)C1 ZINC000584893430 359234712 /nfs/dbraw/zinc/23/47/12/359234712.db2.gz XRBYCZAUCIPREJ-ZDUSSCGKSA-N 1 0 297.399 0.083 50 0 CCAARO C[C@@H](CCC(=O)N1CCN(C)C(=O)C1)[NH+]1CCCC1 ZINC000584899850 359240539 /nfs/dbraw/zinc/24/05/39/359240539.db2.gz WNPWLHYFACIBHP-LBPRGKRZSA-N 1 0 267.373 0.552 50 0 CCAARO CCS(=O)(=O)c1ccccc1C(=O)N(C)[C@@H]1CC[NH2+]C1 ZINC000179099881 189169426 /nfs/dbraw/zinc/16/94/26/189169426.db2.gz UMEXDKGXQJRQJJ-LLVKDONJSA-N 1 0 296.392 0.914 50 0 CCAARO Cc1oc(-c2cnn(C)c2)nc1C(=O)N1CC[NH2+][C@@H](C)C1 ZINC000179179173 189175142 /nfs/dbraw/zinc/17/51/42/189175142.db2.gz ICIFLGBQYNKAHV-VIFPVBQESA-N 1 0 289.339 0.817 50 0 CCAARO Cc1[nH]ccc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+](C)C ZINC000220160566 189722192 /nfs/dbraw/zinc/72/21/92/189722192.db2.gz MHWSYDYPMJOJPB-YVECIDJPSA-N 1 0 263.341 0.770 50 0 CCAARO FC(F)(F)c1nnc2ccc(N3CC[NH2+]CC3)nn21 ZINC000005676618 388763672 /nfs/dbraw/zinc/76/36/72/388763672.db2.gz XECIZQVFPVPNOD-UHFFFAOYSA-N 1 0 272.234 0.553 50 0 CCAARO CCn1ncc(S(=O)(=O)N2CCC([NH3+])CC2)c1C ZINC000012357877 388781130 /nfs/dbraw/zinc/78/11/30/388781130.db2.gz BUYCBRUEQLPRDN-UHFFFAOYSA-N 1 0 272.374 0.323 50 0 CCAARO Cc1cc2n(n1)C[C@@H](C[NH2+]C[C@H]1CCCN1C)CN2 ZINC000058299814 388934877 /nfs/dbraw/zinc/93/48/77/388934877.db2.gz YAWPFICLGQDROU-QWHCGFSZSA-N 1 0 263.389 0.917 50 0 CCAARO Cc1cc2n(n1)C[C@H](C[NH2+]C[C@H]1CCCN1C)CN2 ZINC000058299811 388935135 /nfs/dbraw/zinc/93/51/35/388935135.db2.gz YAWPFICLGQDROU-CHWSQXEVSA-N 1 0 263.389 0.917 50 0 CCAARO CC[C@@H]1CN(c2ncnc3c2c(C)nn3C)CC[NH2+]1 ZINC000072406836 388961699 /nfs/dbraw/zinc/96/16/99/388961699.db2.gz PZVKDIAXNYSKAE-SNVBAGLBSA-N 1 0 260.345 0.860 50 0 CCAARO Nc1nnc(CCCNC(=O)[C@H]2CC[C@@H]([NH3+])C2)s1 ZINC000072428103 388963634 /nfs/dbraw/zinc/96/36/34/388963634.db2.gz IHHMTHBKAKKDMC-JGVFFNPUSA-N 1 0 269.374 0.297 50 0 CCAARO OCCOc1ccccc1C[N@@H+]1CCC[C@@](O)(CO)C1 ZINC000072468606 388964624 /nfs/dbraw/zinc/96/46/24/388964624.db2.gz MTIVAAOPBIBZSX-HNNXBMFYSA-N 1 0 281.352 0.377 50 0 CCAARO C[N@H+]1[C@@H]2CC[C@H]1CCN(C(=O)c1nnc3n1CCCC3)C2 ZINC000067674046 388947175 /nfs/dbraw/zinc/94/71/75/388947175.db2.gz YYJQNWGCMKQZGZ-NWDGAFQWSA-N 1 0 289.383 0.923 50 0 CCAARO C[C@@H]1CN(CC(=O)N2CC[C@]3(C2)CCC[NH2+]C3)C[C@H](C)O1 ZINC000067740898 388947378 /nfs/dbraw/zinc/94/73/78/388947378.db2.gz NGRFOGBPJVFMFT-IJEWVQPXSA-N 1 0 295.427 0.698 50 0 CCAARO CCCS(=O)(=O)N1CCC2(CC1)C[N@H+](C)CCN2C ZINC000067756746 388947801 /nfs/dbraw/zinc/94/78/01/388947801.db2.gz JWGAKOOGOZPNME-UHFFFAOYSA-N 1 0 289.445 0.438 50 0 CCAARO CCOCC[N@@H+]1CCN(CCNC(C)=O)C[C@H]1CC ZINC000069738435 388951633 /nfs/dbraw/zinc/95/16/33/388951633.db2.gz ZDALGSSRAGTOPM-CQSZACIVSA-N 1 0 271.405 0.555 50 0 CCAARO CC(C)[N@H+](CC(=O)N1CCOCC1)C1CCOCC1 ZINC000077322871 388988414 /nfs/dbraw/zinc/98/84/14/388988414.db2.gz HGESYGKJGILYFA-UHFFFAOYSA-N 1 0 270.373 0.735 50 0 CCAARO CC(C)OCCC[N@@H+]1CCC[C@H]1CS(N)(=O)=O ZINC000095401465 389041639 /nfs/dbraw/zinc/04/16/39/389041639.db2.gz FYVBRZKKWNSNEA-NSHDSACASA-N 1 0 264.391 0.554 50 0 CCAARO NC(=O)C1CC[NH+](CCc2nc([C@H]3CCOC3)no2)CC1 ZINC000096150460 389045753 /nfs/dbraw/zinc/04/57/53/389045753.db2.gz OODJOMSBEXWFBN-NSHDSACASA-N 1 0 294.355 0.313 50 0 CCAARO O=C(c1cccc(=O)[nH]1)N1CC([NH+]2CCCCC2)C1 ZINC000222781245 389142672 /nfs/dbraw/zinc/14/26/72/389142672.db2.gz RWJRAECIOJTGHX-UHFFFAOYSA-N 1 0 261.325 0.685 50 0 CCAARO O=S(=O)(NCC1=CC[NH2+]CC1)c1cccs1 ZINC000129413837 389187925 /nfs/dbraw/zinc/18/79/25/389187925.db2.gz CUANEIAFBGTXTO-UHFFFAOYSA-N 1 0 258.368 0.946 50 0 CCAARO [NH3+]C[C@@H]1CCCN1C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000237955595 389196959 /nfs/dbraw/zinc/19/69/59/389196959.db2.gz VNAHFTCVOCZILK-IUCAKERBSA-N 1 0 293.289 0.347 50 0 CCAARO C[N@H+](CCn1cc[nH]c1=O)CCN1CCCCC1=O ZINC000244817093 389204124 /nfs/dbraw/zinc/20/41/24/389204124.db2.gz SUGFTZZIFIOYNT-UHFFFAOYSA-N 1 0 266.345 0.121 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cccc(O)c1C ZINC000125987920 389168459 /nfs/dbraw/zinc/16/84/59/389168459.db2.gz NARTYYJKOLNBCL-JQWIXIFHSA-N 1 0 250.298 0.417 50 0 CCAARO Nc1ccnc(CN2CCC[C@H]2CN2CCOCC2)n1 ZINC000135104010 389252957 /nfs/dbraw/zinc/25/29/57/389252957.db2.gz VJRKGXIIGUBWRQ-LBPRGKRZSA-N 1 0 277.372 0.355 50 0 CCAARO C[C@H]1CN(C[C@@H](O)C(F)(F)F)CC[N@@H+]1CC(C)(C)O ZINC000249427290 389254793 /nfs/dbraw/zinc/25/47/93/389254793.db2.gz YHPUGUGVQDEKGT-VHSXEESVSA-N 1 0 284.322 0.687 50 0 CCAARO COC(=O)[C@@H]1CC12CC[NH+](CCN1CCO[C@@H](C)C1)CC2 ZINC000253396807 389268075 /nfs/dbraw/zinc/26/80/75/389268075.db2.gz HJNVXLDARLTBCP-KBPBESRZSA-N 1 0 296.411 0.982 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccc(N(C)C)nn2)C[C@@H](C)[NH2+]1 ZINC000154256225 389311283 /nfs/dbraw/zinc/31/12/83/389311283.db2.gz BGRDQLKAVIQTRQ-NXEZZACHSA-N 1 0 263.345 0.365 50 0 CCAARO Cc1ccc(OCCNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000269186023 389405664 /nfs/dbraw/zinc/40/56/64/389405664.db2.gz HCACXSAPQNMSBG-YPMHNXCESA-N 1 0 264.325 0.213 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)[C@H](C)C1CCOCC1 ZINC000170070270 389455494 /nfs/dbraw/zinc/45/54/94/389455494.db2.gz KVIWTEZRGJVURB-JLLWLGSASA-N 1 0 256.346 0.152 50 0 CCAARO COC[C@@H]1CN(C(=O)[C@H]([NH3+])Cc2ccccc2)CCO1 ZINC000178143780 389598470 /nfs/dbraw/zinc/59/84/70/389598470.db2.gz IQDYZJGROKIGRP-UONOGXRCSA-N 1 0 278.352 0.430 50 0 CCAARO Cn1c(CC[NH3+])nnc1SCC[C@@H]1CCOC1 ZINC000426399119 389665386 /nfs/dbraw/zinc/66/53/86/389665386.db2.gz YPHDZPQBOAYWIN-VIFPVBQESA-N 1 0 256.375 0.835 50 0 CCAARO CC[C@H](CO)NC(=O)NCCNc1cc[nH+]cc1C ZINC000426465445 389667989 /nfs/dbraw/zinc/66/79/89/389667989.db2.gz LHGNBLGQMLUIPN-LLVKDONJSA-N 1 0 266.345 0.294 50 0 CCAARO C[NH+](C)CCN(C[C@@H]1CCCO1)C(=O)NCc1ncc[nH]1 ZINC000426535870 389671840 /nfs/dbraw/zinc/67/18/40/389671840.db2.gz MCTDJKDYHDNKEI-LBPRGKRZSA-N 1 0 295.387 0.662 50 0 CCAARO CCc1nc(CNC(=O)N2CCC[C@]3(CC[NH2+]C3)C2)no1 ZINC000426581338 389673727 /nfs/dbraw/zinc/67/37/27/389673727.db2.gz UQCVHZBBELUJNX-CQSZACIVSA-N 1 0 293.371 0.917 50 0 CCAARO CC(C)(C(=O)NCCCn1ccnn1)[NH+]1CCCC1 ZINC000426674386 389676430 /nfs/dbraw/zinc/67/64/30/389676430.db2.gz VLHAVHLBYALNCV-UHFFFAOYSA-N 1 0 265.361 0.659 50 0 CCAARO COc1cccc(C(=O)N[C@@H]2CCC[N@H+](CCO)C2)c1 ZINC000384330898 389766253 /nfs/dbraw/zinc/76/62/53/389766253.db2.gz AKSAUSGBJCTLKY-CYBMUJFWSA-N 1 0 278.352 0.882 50 0 CCAARO O=C(NC[C@H](O)c1ccccc1F)[C@H]1CCC[NH2+]1 ZINC000095097967 184944331 /nfs/dbraw/zinc/94/43/31/184944331.db2.gz ZJIJKWACGDUVJU-NEPJUHHUSA-N 1 0 252.289 0.727 50 0 CCAARO Cn1nccc1[C@H]1[C@H]([NH2+]Cc2ccns2)CC(=O)N1C ZINC000585116677 390357712 /nfs/dbraw/zinc/35/77/12/390357712.db2.gz FMBQILBKOGAIAK-ZWNOBZJWSA-N 1 0 291.380 0.938 50 0 CCAARO [NH3+]C[C@@H]1CCCN1C(=O)Cc1cn2ccccc2n1 ZINC000237953185 131068253 /nfs/dbraw/zinc/06/82/53/131068253.db2.gz LIKSDJXVVRCAGF-LBPRGKRZSA-N 1 0 258.325 0.827 50 0 CCAARO C[C@@]1(C(=O)NC[C@@H](O)c2ccccc2F)CC[NH2+]C1 ZINC000269245575 132140866 /nfs/dbraw/zinc/14/08/66/132140866.db2.gz QXWLGIBDQAHDSO-TZMCWYRMSA-N 1 0 266.316 0.975 50 0 CCAARO Cc1cc(N2CCOCC2)nc(N2CC[NH2+]CC2)n1 ZINC000084629360 135033811 /nfs/dbraw/zinc/03/38/11/135033811.db2.gz GMNVAVYYZCEPES-UHFFFAOYSA-N 1 0 263.345 0.031 50 0 CCAARO COc1ccc2c(cc3n2CC[NH+]=C3NCCO)c1 ZINC000001895360 169762367 /nfs/dbraw/zinc/76/23/67/169762367.db2.gz PUJHITBRARRZMS-UHFFFAOYSA-N 1 0 259.309 0.992 50 0 CCAARO C[C@@H](CCc1ccccc1)[NH+](C[C@H](O)CO)C[C@H](O)CO ZINC000006200923 170182193 /nfs/dbraw/zinc/18/21/93/170182193.db2.gz PDMNKRKXSRNWIZ-BPUTZDHNSA-N 1 0 297.395 0.016 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)Nc2cn[nH]c2)C1 ZINC000048301242 411656053 /nfs/dbraw/zinc/65/60/53/411656053.db2.gz DFSZJCMMMBSMGK-GFCCVEGCSA-N 1 0 281.360 0.888 50 0 CCAARO COc1nccnc1NCC1(C[NH+]2CCN(C)CC2)CC1 ZINC000534586805 411828107 /nfs/dbraw/zinc/82/81/07/411828107.db2.gz VFPPXBCUDBSIER-UHFFFAOYSA-N 1 0 291.399 0.925 50 0 CCAARO C[C@@H](NC(=O)CCC[NH+]1CCCC1)c1nc(N)n[nH]1 ZINC000584900108 411833860 /nfs/dbraw/zinc/83/38/60/411833860.db2.gz MHVKYLZCADHDBN-SECBINFHSA-N 1 0 266.349 0.440 50 0 CCAARO C[NH+]1CCN(C[C@H](O)COc2ccccc2F)CC1 ZINC000020295294 171135393 /nfs/dbraw/zinc/13/53/93/171135393.db2.gz KFWBSDDHURYSQJ-LBPRGKRZSA-N 1 0 268.332 0.813 50 0 CCAARO C[NH+](C)CCCNC(=O)c1c(O)nc2ccccn2c1=O ZINC000020356066 171157080 /nfs/dbraw/zinc/15/70/80/171157080.db2.gz POYPXKOWAMFJGU-UHFFFAOYSA-N 1 0 290.323 0.082 50 0 CCAARO O=C(NCCc1ccccc1F)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000020434143 171199968 /nfs/dbraw/zinc/19/99/68/171199968.db2.gz YBIXXGXEYCEQBZ-PWSUYJOCSA-N 1 0 252.289 0.207 50 0 CCAARO Nc1nonc1C(=O)NCC[NH2+]Cc1ccsc1 ZINC000020447597 171206942 /nfs/dbraw/zinc/20/69/42/171206942.db2.gz CCQNWKOAOQXHTK-UHFFFAOYSA-N 1 0 267.314 0.233 50 0 CCAARO COc1ccc(C(=O)NCCN2CC[NH+](C)CC2)cc1 ZINC000020727052 171271072 /nfs/dbraw/zinc/27/10/72/171271072.db2.gz QERZGVJGLOVXNV-UHFFFAOYSA-N 1 0 277.368 0.672 50 0 CCAARO [NH2+]=C(NS(=O)(=O)c1cccs1)N1CCOCC1 ZINC000020857069 171276191 /nfs/dbraw/zinc/27/61/91/171276191.db2.gz KSFBKDVOKNTBMT-UHFFFAOYSA-N 1 0 275.355 0.293 50 0 CCAARO C[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000020982665 171282579 /nfs/dbraw/zinc/28/25/79/171282579.db2.gz LFWGHPMADIPWPX-UHFFFAOYSA-N 1 0 264.354 0.503 50 0 CCAARO C[NH2+]C1CCN(S(=O)(=O)c2c(C)n[nH]c2C)CC1 ZINC000037536787 173255927 /nfs/dbraw/zinc/25/59/27/173255927.db2.gz MBMZNQVQOUBAQZ-UHFFFAOYSA-N 1 0 272.374 0.399 50 0 CCAARO [NH3+][C@@H]1CN(C(=O)OCc2ccccc2)CC[C@H]1O ZINC000039171579 174164941 /nfs/dbraw/zinc/16/49/41/174164941.db2.gz VKBBZJXAWNVLSE-VXGBXAGGSA-N 1 0 250.298 0.717 50 0 CCAARO CC(C)(C)OC(=O)NC1CN(C2CC[NH2+]CC2)C1 ZINC000039952015 174177108 /nfs/dbraw/zinc/17/71/08/174177108.db2.gz DEZXAIJGUDCVNH-UHFFFAOYSA-N 1 0 255.362 0.947 50 0 CCAARO CN(C)c1ccc(N)cc1C(=O)NCC[NH+](C)C ZINC000040292347 174221802 /nfs/dbraw/zinc/22/18/02/174221802.db2.gz GVLYULGDEWYJCN-UHFFFAOYSA-N 1 0 250.346 0.626 50 0 CCAARO C[NH+](C)CCn1nnnc1SCC(=O)NC1CCCC1 ZINC000040555131 174330479 /nfs/dbraw/zinc/33/04/79/174330479.db2.gz ONCDQRUKHAZVDH-UHFFFAOYSA-N 1 0 298.416 0.386 50 0 CCAARO COc1ccccc1CN(C)C(=O)[C@H]1C[NH2+]CCO1 ZINC000043799647 175106097 /nfs/dbraw/zinc/10/60/97/175106097.db2.gz SRGHTGFFKULAIA-CYBMUJFWSA-N 1 0 264.325 0.642 50 0 CCAARO CCC[NH+]1CCC(NC(=O)C2=NN(C)C(=O)CC2)CC1 ZINC000044890547 175272845 /nfs/dbraw/zinc/27/28/45/175272845.db2.gz KIGSJCLSBDQOIN-UHFFFAOYSA-N 1 0 280.372 0.585 50 0 CCAARO CCN(CC)S(=O)(=O)N[C@@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000044937614 175281843 /nfs/dbraw/zinc/28/18/43/175281843.db2.gz FLYRKAXMEUXKSY-VXGBXAGGSA-N 1 0 275.418 0.789 50 0 CCAARO C[C@H](CNC(=O)Cn1ncc2ccccc2c1=O)[NH+](C)C ZINC000046271869 175395119 /nfs/dbraw/zinc/39/51/19/175395119.db2.gz NKONRBPGIPONMM-LLVKDONJSA-N 1 0 288.351 0.463 50 0 CCAARO C[NH+]1CCC2(CC1)CCCN(C(=O)c1nc(N)n[nH]1)CC2 ZINC000067772967 175790462 /nfs/dbraw/zinc/79/04/62/175790462.db2.gz PXYWVPIBIINMFY-UHFFFAOYSA-N 1 0 292.387 0.725 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000070415079 175915643 /nfs/dbraw/zinc/91/56/43/175915643.db2.gz BPNJWUJBELVABY-DTWKUNHWSA-N 1 0 258.347 0.158 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@@H]2C[NH2+]CC[C@@H]2C)cc1 ZINC000071413119 176158477 /nfs/dbraw/zinc/15/84/77/176158477.db2.gz PBYYQMZFYOTTCN-GXFFZTMASA-N 1 0 284.381 0.972 50 0 CCAARO CCNC(=O)c1ccc(NC[C@@H]2C[NH2+]CCOC2)nc1 ZINC000072121092 176319503 /nfs/dbraw/zinc/31/95/03/176319503.db2.gz OUUXTCGEKRVRFV-NSHDSACASA-N 1 0 278.356 0.479 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCN(C(=O)c2cccc3ccnn32)C1 ZINC000072151257 176327376 /nfs/dbraw/zinc/32/73/76/176327376.db2.gz CYAMDPQXLGCRBL-HNNXBMFYSA-N 1 0 288.351 0.473 50 0 CCAARO CNC(=O)c1cccnc1N1CCOC[C@H](C[NH+](C)C)C1 ZINC000072164674 176331099 /nfs/dbraw/zinc/33/10/99/176331099.db2.gz UGTPTTNLYNKCAP-GFCCVEGCSA-N 1 0 292.383 0.456 50 0 CCAARO Cc1n[nH]c(C)c1NC(=O)C[NH2+][C@H](C)Cn1cccn1 ZINC000072267745 176352893 /nfs/dbraw/zinc/35/28/93/176352893.db2.gz QOFIUSLBPBITES-SECBINFHSA-N 1 0 276.344 0.840 50 0 CCAARO C[C@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000072270603 176354575 /nfs/dbraw/zinc/35/45/75/176354575.db2.gz XCFDXHXMGGWXBL-OLZOCXBDSA-N 1 0 292.383 0.836 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cnn(C)c1 ZINC000072282409 176358790 /nfs/dbraw/zinc/35/87/90/176358790.db2.gz XHNIZPQXEKCCJR-GHMZBOCLSA-N 1 0 284.385 0.277 50 0 CCAARO CCn1nc(C)c(NC(=O)[C@H]2C[NH2+]CCO2)c1C ZINC000072344630 176373336 /nfs/dbraw/zinc/37/33/36/176373336.db2.gz FAQDNUDMGXXUJZ-SNVBAGLBSA-N 1 0 252.318 0.447 50 0 CCAARO Cc1noc(COCC(=O)N2C[C@H](C)[C@H]([NH+](C)C)C2)n1 ZINC000076050871 176892896 /nfs/dbraw/zinc/89/28/96/176892896.db2.gz ZNOMNZBGXDXLPY-GXSJLCMTSA-N 1 0 282.344 0.303 50 0 CCAARO O[C@H](CN1CCOCC1)C[N@@H+]1CCO[C@@H]2CCCC[C@H]21 ZINC000076513276 177030932 /nfs/dbraw/zinc/03/09/32/177030932.db2.gz PWEIYXUINFLSIJ-RBSFLKMASA-N 1 0 284.400 0.323 50 0 CCAARO Cn1c(CN2CCOCC2)nnc1C1CC[NH+](C)CC1 ZINC000077285192 177248875 /nfs/dbraw/zinc/24/88/75/177248875.db2.gz SFWGMWJVADWMQA-UHFFFAOYSA-N 1 0 279.388 0.457 50 0 CCAARO O=C(COCc1ccccc1)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077298737 177249885 /nfs/dbraw/zinc/24/98/85/177249885.db2.gz MQUIXQZVBUNPQK-CHWSQXEVSA-N 1 0 264.325 0.042 50 0 CCAARO Cc1nccn1[C@@H](C)CN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000077424944 177265616 /nfs/dbraw/zinc/26/56/16/177265616.db2.gz LCTQARVSBLUGRD-JTQLQIEISA-N 1 0 291.355 0.427 50 0 CCAARO CC1(C)CN(CCNC(=O)C2CC(C3C[NH2+]C3)C2)CCO1 ZINC000685940377 545870276 /nfs/dbraw/zinc/87/02/76/545870276.db2.gz IAALCNOUFUWVPO-UHFFFAOYSA-N 1 0 295.427 0.459 50 0 CCAARO O=C1OCCN1CC[N@H+]1CCC[C@H]1[C@H](O)C(F)(F)F ZINC000077174642 544466712 /nfs/dbraw/zinc/46/67/12/544466712.db2.gz KKBMDBPGXQYASG-IUCAKERBSA-N 1 0 282.262 0.826 50 0 CCAARO O=C1OCCN1CC[N@H+]1CCC[C@@H]1[C@H](O)C(F)(F)F ZINC000077174637 544467436 /nfs/dbraw/zinc/46/74/36/544467436.db2.gz KKBMDBPGXQYASG-BDAKNGLRSA-N 1 0 282.262 0.826 50 0 CCAARO CC(C)N(Cc1cccnc1)C(=O)c1cn(CC[NH3+])nn1 ZINC000089699735 544516184 /nfs/dbraw/zinc/51/61/84/544516184.db2.gz OJVGZFHIMUVJDW-UHFFFAOYSA-N 1 0 288.355 0.683 50 0 CCAARO Nc1nc(NCc2ccon2)cc(C2CC([NH3+])C2)n1 ZINC000222354345 544820521 /nfs/dbraw/zinc/82/05/21/544820521.db2.gz RCZQDRMTSCDQGI-UHFFFAOYSA-N 1 0 260.301 0.864 50 0 CCAARO Cc1nccn1CCC[N@@H+](C)C[C@H]1COCCO1 ZINC000244900090 544905125 /nfs/dbraw/zinc/90/51/25/544905125.db2.gz ZVVHVTRVFIJNKA-ZDUSSCGKSA-N 1 0 253.346 0.929 50 0 CCAARO CC(C)CCNC(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000009066907 260034616 /nfs/dbraw/zinc/03/46/16/260034616.db2.gz HXXSWZPHXCAMGG-UHFFFAOYSA-N 1 0 255.362 0.346 50 0 CCAARO Nc1cc(N)nc(SCCN2CCOCC2)n1 ZINC000019905448 260115266 /nfs/dbraw/zinc/11/52/66/260115266.db2.gz VRAUDKLOCCTHSW-UHFFFAOYSA-N 1 0 255.347 0.065 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CCC[C@@H]1CN1C[C@@H](C)O[C@@H](C)C1 ZINC000237446139 278303647 /nfs/dbraw/zinc/30/36/47/278303647.db2.gz HGMSEJWIYYSGPV-YVECIDJPSA-N 1 0 269.389 0.434 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)c2c[nH]cn2)[C@H]1C[NH3+] ZINC000252103465 278484275 /nfs/dbraw/zinc/48/42/75/278484275.db2.gz GPZZUSLLXNUSTM-BDAKNGLRSA-N 1 0 258.347 0.158 50 0 CCAARO C[C@@H]1CN(C(=O)c2csc(CC[NH3+])n2)C[C@H](C)O1 ZINC000090945276 278693336 /nfs/dbraw/zinc/69/33/36/278693336.db2.gz RJZYKXSBRGPIMF-DTORHVGOSA-N 1 0 269.370 0.894 50 0 CCAARO C[C@@H]1CN(C(=O)c2csc(CC[NH3+])n2)C[C@@H](C)O1 ZINC000090945279 278693439 /nfs/dbraw/zinc/69/34/39/278693439.db2.gz RJZYKXSBRGPIMF-RKDXNWHRSA-N 1 0 269.370 0.894 50 0 CCAARO Cn1ccnc1C[NH+]1CCC2(C[C@@H](C(=O)[O-])[N@H+](C)C2)CC1 ZINC000072147774 279373970 /nfs/dbraw/zinc/37/39/70/279373970.db2.gz KLXQERFSPFVVAJ-LBPRGKRZSA-N 1 0 292.383 0.791 50 0 CCAARO Cn1nc2c(cc1=O)C[N@@H+](C[C@H]1CCCCO1)CC2 ZINC000072302343 279399768 /nfs/dbraw/zinc/39/97/68/279399768.db2.gz NXXORVVQYCPLRT-GFCCVEGCSA-N 1 0 263.341 0.708 50 0 CCAARO Cc1cc(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)[nH]n1 ZINC000282945186 280327100 /nfs/dbraw/zinc/32/71/00/280327100.db2.gz SZOTVYSQUIMYLD-CYBMUJFWSA-N 1 0 292.383 0.903 50 0 CCAARO C[C@@H]1C[C@H](N2CC[NH+](C[C@H](O)C(C)(C)C)CC2)C(=O)O1 ZINC000069652371 288710404 /nfs/dbraw/zinc/71/04/04/288710404.db2.gz FQAKGBKNALVEGV-AGIUHOORSA-N 1 0 284.400 0.715 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CCOCC(F)(F)F)C[C@H]1C ZINC000247091779 290114057 /nfs/dbraw/zinc/11/40/57/290114057.db2.gz HQYSIRDSGKCRFQ-MNOVXSKESA-N 1 0 284.322 0.952 50 0 CCAARO C[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)[C@@H]1C[NH3+] ZINC000070177432 290453228 /nfs/dbraw/zinc/45/32/28/290453228.db2.gz IUKQBMWWIDSNML-GXSJLCMTSA-N 1 0 272.374 0.168 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCC[C@H]2C[NH3+])[C@H](C)CO1 ZINC000299739972 297058613 /nfs/dbraw/zinc/05/86/13/297058613.db2.gz UHAIKCPORAGJJW-WISYIIOYSA-N 1 0 291.417 0.057 50 0 CCAARO C[C@@H]1[C@H]([NH+](C)C)CCN1C(=O)[C@H]1CCCCC(=O)N1 ZINC000408522834 297795829 /nfs/dbraw/zinc/79/58/29/297795829.db2.gz MJYGNNWAHJWHTM-IJLUTSLNSA-N 1 0 267.373 0.596 50 0 CCAARO Cc1ccn2c(c1)ncc(C(=O)N1CCC[C@@H]([NH3+])C1)c2=O ZINC000157821601 302260147 /nfs/dbraw/zinc/26/01/47/302260147.db2.gz WOFRKSJIAPYPDS-LLVKDONJSA-N 1 0 286.335 0.566 50 0 CCAARO NC(=O)NC(=O)CC[N@@H+]1CCS[C@H]2CCCC[C@@H]21 ZINC000177204593 303268860 /nfs/dbraw/zinc/26/88/60/303268860.db2.gz CNMBEHFMWQISNQ-UWVGGRQHSA-N 1 0 271.386 0.931 50 0 CCAARO [NH3+]CCn1cc(C(=O)N2CCCC3(CCOCC3)C2)nn1 ZINC000077419072 303390465 /nfs/dbraw/zinc/39/04/65/303390465.db2.gz QIVWEPXWTZWQJC-UHFFFAOYSA-N 1 0 293.371 0.270 50 0 CCAARO CCOC(=O)N1CC[C@H]([NH2+]CCn2ccnn2)C1 ZINC000534581159 328311901 /nfs/dbraw/zinc/31/19/01/328311901.db2.gz ZIOHNRQURFNCFX-JTQLQIEISA-N 1 0 253.306 0.099 50 0 CCAARO Cc1cccn2c(CNC(=O)CCCn3cnnn3)cnc12 ZINC000534582794 328312519 /nfs/dbraw/zinc/31/25/19/328312519.db2.gz IIVLEGKCAFPDJM-UHFFFAOYSA-N 1 0 299.338 0.726 50 0 CCAARO CC(C)(C)[N@@H+]1CC[C@@H](CNC(=O)CSCC(N)=O)C1 ZINC000534586375 328315591 /nfs/dbraw/zinc/31/55/91/328315591.db2.gz VVJKLCKDXKQNPC-JTQLQIEISA-N 1 0 287.429 0.442 50 0 CCAARO Cc1n[nH]c(C)c1CC(=O)N1CCC2(CC1)C[NH2+]CCO2 ZINC000534589175 328317317 /nfs/dbraw/zinc/31/73/17/328317317.db2.gz WVNAKPKQAHPJSF-UHFFFAOYSA-N 1 0 292.383 0.550 50 0 CCAARO O=C(N[C@@H]1C[NH2+]C[C@H]1O)NC12CC3CC(CC(C3)C1)C2 ZINC000534592249 328318582 /nfs/dbraw/zinc/31/85/82/328318582.db2.gz VKTFAKGZTZJBHT-RGVKIIRZSA-N 1 0 279.384 0.587 50 0 CCAARO Cc1nc(C)c(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)o1 ZINC000534646587 328329859 /nfs/dbraw/zinc/32/98/59/328329859.db2.gz WJDKUEDRQXABBG-RYUDHWBXSA-N 1 0 279.340 0.884 50 0 CCAARO CCc1cc(N2CCN(C(=O)[C@@H]3C=CC[NH2+]3)CC2)ncn1 ZINC000534653064 328338164 /nfs/dbraw/zinc/33/81/64/328338164.db2.gz MPIWSXCMZZQPER-ZDUSSCGKSA-N 1 0 287.367 0.216 50 0 CCAARO O=S(=O)(NCC1(C[NH+]2CCCC2)CC1)c1cn[nH]c1 ZINC000534648016 328343216 /nfs/dbraw/zinc/34/32/16/328343216.db2.gz GXKOLNWHRMCMKH-UHFFFAOYSA-N 1 0 284.385 0.564 50 0 CCAARO CCn1nccc1S(=O)(=O)NC1(C)CC[NH2+]CC1 ZINC000534654437 328339111 /nfs/dbraw/zinc/33/91/11/328339111.db2.gz UTVFBTITBUPOME-UHFFFAOYSA-N 1 0 272.374 0.323 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)c2ccncc2C)[C@@H](OC)C1 ZINC000534656627 328340222 /nfs/dbraw/zinc/34/02/22/328340222.db2.gz GHRRXZSUJFOVMQ-STQMWFEESA-N 1 0 263.341 0.839 50 0 CCAARO CN1CCO[C@@H](C[NH2+]C2CSCCSC2)C1 ZINC000534664769 328344738 /nfs/dbraw/zinc/34/47/38/328344738.db2.gz SCHITHAWKLKMPI-NSHDSACASA-N 1 0 262.444 0.755 50 0 CCAARO [NH3+]Cc1nnc(SC[C@H](O)CO)n1Cc1ccccc1 ZINC000534668500 328346413 /nfs/dbraw/zinc/34/64/13/328346413.db2.gz OTTCPIFFDODYRG-LLVKDONJSA-N 1 0 294.380 0.230 50 0 CCAARO CC(C)n1ccnc1CN[C@@H](C)C[N@H+](C)CCO ZINC000534671689 328347859 /nfs/dbraw/zinc/34/78/59/328347859.db2.gz YRAUUHOAQNQHPN-LBPRGKRZSA-N 1 0 254.378 0.866 50 0 CCAARO CC(C)n1nccc1S(=O)(=O)N1CC[C@@H]([NH3+])C[C@H]1C ZINC000534649295 328343862 /nfs/dbraw/zinc/34/38/62/328343862.db2.gz NTFQFVLFJXPKRH-GHMZBOCLSA-N 1 0 286.401 0.964 50 0 CCAARO Cc1nonc1CN1CCC2(CC1)C[NH2+]CCO2 ZINC000534676253 328351703 /nfs/dbraw/zinc/35/17/03/328351703.db2.gz KUGQJELVCAIEFB-UHFFFAOYSA-N 1 0 252.318 0.332 50 0 CCAARO CC[C@H](C(=O)N1CCOCC2(CCOCC2)C1)[NH+](C)C ZINC000097372709 329527084 /nfs/dbraw/zinc/52/70/84/329527084.db2.gz CBUWKJYEVUZJDH-CYBMUJFWSA-N 1 0 284.400 0.982 50 0 CCAARO C[C@H]1CN(C(=O)c2cccnc2)CC[N@@H+]1CC(C)(C)O ZINC000170602683 533887711 /nfs/dbraw/zinc/88/77/11/533887711.db2.gz WOZVMHCYMFKPLG-LBPRGKRZSA-N 1 0 277.368 0.999 50 0 CCAARO O=C(CCCc1cn[nH]c1)NCC[C@@H]1CCC[NH2+]1 ZINC000097757824 518198270 /nfs/dbraw/zinc/19/82/70/518198270.db2.gz SHZCYEBJKYNIOR-LBPRGKRZSA-N 1 0 250.346 0.991 50 0 CCAARO O=C(NCc1ccccc1-n1ccnc1)[C@H]1CC[NH2+]1 ZINC000423758694 534680841 /nfs/dbraw/zinc/68/08/41/534680841.db2.gz KRIMDJAQVJMADX-GFCCVEGCSA-N 1 0 256.309 0.850 50 0 CCAARO O=C(NCC[C@@H]1CCCCO1)[C@]1(O)CCC[NH2+]C1 ZINC000585095622 545102556 /nfs/dbraw/zinc/10/25/56/545102556.db2.gz JALAQDQNVRVBOF-AAEUAGOBSA-N 1 0 256.346 0.176 50 0 CCAARO NC(=O)CN1CCC([NH2+][C@@H]2CCCSC2)CC1 ZINC000061587984 526882694 /nfs/dbraw/zinc/88/26/94/526882694.db2.gz CMLVKPIXQTWFFW-LLVKDONJSA-N 1 0 257.403 0.421 50 0 CCAARO O=C(C[C@@H]1CCOC1)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000364814273 527124826 /nfs/dbraw/zinc/12/48/26/527124826.db2.gz CFRFKXUKTMVCOM-HNNXBMFYSA-N 1 0 296.411 0.984 50 0 CCAARO Cc1nncn1CC[N@@H+]1CCC[C@H](C(=O)N2CCCC2)C1 ZINC000670440262 545235213 /nfs/dbraw/zinc/23/52/13/545235213.db2.gz MRJYABAKUMMQSG-AWEZNQCLSA-N 1 0 291.399 0.921 50 0 CCAARO CN(C)C(=O)[C@@H]1CN(CC(C)(C)C[NH+]2CCCC2)CCO1 ZINC000670448995 545235847 /nfs/dbraw/zinc/23/58/47/545235847.db2.gz QPGBYHNXMUZUEG-AWEZNQCLSA-N 1 0 297.443 0.897 50 0 CCAARO C[C@H](C[NH+]1CCCC1)C(=O)NCCc1ncnn1C ZINC000670456258 545236269 /nfs/dbraw/zinc/23/62/69/545236269.db2.gz YPBDVCHERMZPNW-LLVKDONJSA-N 1 0 265.361 0.206 50 0 CCAARO CN(CCCC[NH+]1CCOCC1)c1cncc(C(N)=O)n1 ZINC000670458031 545236414 /nfs/dbraw/zinc/23/64/14/545236414.db2.gz ZLXMMFASCKRHMV-UHFFFAOYSA-N 1 0 293.371 0.124 50 0 CCAARO CNC(=O)C[C@@H]1CC[N@H+](Cc2cnc(N)s2)C1 ZINC000670466073 545237134 /nfs/dbraw/zinc/23/71/34/545237134.db2.gz PFSZMVFNARMEQX-QMMMGPOBSA-N 1 0 254.359 0.683 50 0 CCAARO CCn1nccc1S(=O)(=O)N1CCC[C@H]([NH3+])C1 ZINC000262770192 535886598 /nfs/dbraw/zinc/88/65/98/535886598.db2.gz MBJKFAYGNZRTJY-VIFPVBQESA-N 1 0 258.347 0.015 50 0 CCAARO Cc1cc(F)c(C(=O)N2CC[NH2+]C[C@H]2CO)cc1F ZINC000685943509 545870598 /nfs/dbraw/zinc/87/05/98/545870598.db2.gz SIBMIJSVDWLSPY-VIFPVBQESA-N 1 0 270.279 0.680 50 0 CCAARO CC(C)(C)OC(=O)[C@](C)(O)C[NH2+]C1COCCOC1 ZINC000952995689 614006121 /nfs/dbraw/zinc/00/61/21/614006121.db2.gz VJPJOAWNGARHIT-CYBMUJFWSA-N 1 0 275.345 0.084 50 0 CCAARO C[N@@H+](Cc1ccc(O)c(F)c1)C[C@@H](O)CN1CCOCC1 ZINC000874435472 616167080 /nfs/dbraw/zinc/16/70/80/616167080.db2.gz UVMNFJMFSDYUEQ-CYBMUJFWSA-N 1 0 298.358 0.656 50 0 CCAARO C[NH2+]C[C@H](O)CN(C)C[C@H](O)COc1ccc(C)cc1C ZINC000101508656 624871320 /nfs/dbraw/zinc/87/13/20/624871320.db2.gz FSDQDNNSFMEJJO-GJZGRUSLSA-N 1 0 296.411 0.555 50 0 CCAARO CN(C(=O)c1cccnc1-n1cccn1)[C@@H]1CC[NH2+]C1 ZINC000179108435 632526563 /nfs/dbraw/zinc/52/65/63/632526563.db2.gz YHPBDBFQKRBLKU-LLVKDONJSA-N 1 0 271.324 0.701 50 0 CCAARO CC(C)n1cnnc1CCNC(=O)C[C@H]1CC[NH2+]C1 ZINC000299787744 632876089 /nfs/dbraw/zinc/87/60/89/632876089.db2.gz XUBILKGPAOGDSM-LLVKDONJSA-N 1 0 265.361 0.517 50 0 CCAARO C[C@H](C[NH+]1CCCCC1)NC(=O)Cc1cc[nH]n1 ZINC000121143722 639645267 /nfs/dbraw/zinc/64/52/67/639645267.db2.gz AKYUIMFIWOOPNP-LLVKDONJSA-N 1 0 250.346 0.943 50 0 CCAARO O=C(NCc1ccc(-n2ccnc2)cc1)[C@H]1C[NH2+]CCO1 ZINC000188131060 649342170 /nfs/dbraw/zinc/34/21/70/649342170.db2.gz NETILAGTTDVCMU-CQSZACIVSA-N 1 0 286.335 0.477 50 0 CCAARO NC(=O)N1CCC[C@H](C(=O)N2CC([NH+]3CCCCC3)C2)C1 ZINC000952968204 649613277 /nfs/dbraw/zinc/61/32/77/649613277.db2.gz KGLRXMPIOGWSRR-LBPRGKRZSA-N 1 0 294.399 0.474 50 0 CCAARO C[C@@H](O)[C@H]([NH3+])C(=O)Nc1cccc(-n2cccn2)c1 ZINC000952975150 649613701 /nfs/dbraw/zinc/61/37/01/649613701.db2.gz WKRWHYLQPAUIOP-SKDRFNHKSA-N 1 0 260.297 0.519 50 0 CCAARO CCN1CCN(c2cc(C3CC[NH2+]CC3)ncn2)CC1=O ZINC000067805310 815242876 /nfs/dbraw/zinc/24/28/76/815242876.db2.gz HSEMFINNDYXLDW-UHFFFAOYSA-N 1 0 289.383 0.612 50 0 CCAARO CC(C)[NH+](CCNC(=O)c1cncc(=O)[nH]1)C(C)C ZINC000426678134 812969813 /nfs/dbraw/zinc/96/98/13/812969813.db2.gz QBOBGYDOPCPYAE-UHFFFAOYSA-N 1 0 266.345 0.619 50 0 CCAARO Cc1n[nH]c(C)c1CC[NH2+][C@H](C)CS(C)(=O)=O ZINC000821381968 821462674 /nfs/dbraw/zinc/46/26/74/821462674.db2.gz ZNLRPLBIBIWMOK-MRVPVSSYSA-N 1 0 259.375 0.592 50 0 CCAARO CC(=O)NC(C)(C)C[C@H](C)[NH2+]C1CCS(=O)(=O)CC1 ZINC000820978091 821454781 /nfs/dbraw/zinc/45/47/81/821454781.db2.gz CDCLAYFDMDMNPW-JTQLQIEISA-N 1 0 290.429 0.847 50 0 CCAARO CN1CC[N@H+](C)C[C@H]1CNC(=O)CCC1CC[NH+](C)CC1 ZINC000823761125 821534617 /nfs/dbraw/zinc/53/46/17/821534617.db2.gz KDUMLKHHUOIPCT-OAHLLOKOSA-N 1 0 296.459 0.470 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](CNC(=O)c2cncc(O)c2)C1 ZINC000824413121 821630665 /nfs/dbraw/zinc/63/06/65/821630665.db2.gz CYJJNJVELBQIDN-LBPRGKRZSA-N 1 0 293.367 0.875 50 0 CCAARO O=C(c1ccc(C[NH+]2CCCC2)o1)N1CC(O)C1 ZINC000828636856 821794787 /nfs/dbraw/zinc/79/47/87/821794787.db2.gz JLUNULDNVRQZOF-UHFFFAOYSA-N 1 0 250.298 0.692 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@H]1CO)c1ncc[nH]1 ZINC000828710756 821809914 /nfs/dbraw/zinc/80/99/14/821809914.db2.gz AXIXVFDCYDAMHC-NSHDSACASA-N 1 0 266.345 0.376 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)c1ccc(CO)o1 ZINC000828825981 821836218 /nfs/dbraw/zinc/83/62/18/821836218.db2.gz CYOGUUDXQJVRJC-UHFFFAOYSA-N 1 0 275.308 0.739 50 0 CCAARO C[N@@H+]1CCC[C@H]1CCNS(=O)(=O)N1CCCCC1 ZINC000220341039 839628723 /nfs/dbraw/zinc/62/87/23/839628723.db2.gz BOHGWKAKGUQQPG-LBPRGKRZSA-N 1 0 275.418 0.791 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CN(C)S(=O)(=O)C(C)C)C1 ZINC000952873524 841579498 /nfs/dbraw/zinc/57/94/98/841579498.db2.gz YAOLJGXCCAFEOF-LBPRGKRZSA-N 1 0 278.418 0.625 50 0 CCAARO O=C(CC[NH2+][C@@]1(CO)CCOC1)Nc1cccc(F)c1 ZINC000952877394 841580824 /nfs/dbraw/zinc/58/08/24/841580824.db2.gz PONZLZYAQDTBOG-CQSZACIVSA-N 1 0 282.315 0.895 50 0 CCAARO C[C@H](CN1CCOCC1)[N@H+](C)Cc1cccnc1N ZINC000952882736 841588040 /nfs/dbraw/zinc/58/80/40/841588040.db2.gz KJWXTSGLCAIMDH-GFCCVEGCSA-N 1 0 264.373 0.816 50 0 CCAARO COC(=O)c1cncc(N2CC[C@H]([NH+](C)C)[C@@H]2C)n1 ZINC000389222575 853989319 /nfs/dbraw/zinc/98/93/19/853989319.db2.gz WXANPABNSPRDFV-ONGXEEELSA-N 1 0 264.329 0.792 50 0 CCAARO CC(C)[NH+]1CCC(CC(=O)NCc2nc(N)n[nH]2)CC1 ZINC000095507354 185000571 /nfs/dbraw/zinc/00/05/71/185000571.db2.gz CVGFQBSWMBDMMO-UHFFFAOYSA-N 1 0 280.376 0.514 50 0 CCAARO CCC[NH+]1CCC(CC(=O)NCc2nc(N)n[nH]2)CC1 ZINC000095526823 185003712 /nfs/dbraw/zinc/00/37/12/185003712.db2.gz ZYIOBNRITVZJMX-UHFFFAOYSA-N 1 0 280.376 0.515 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1ccoc1 ZINC000222731186 230398358 /nfs/dbraw/zinc/39/83/58/230398358.db2.gz AELUTUKCMHKTCG-WRWGMCAJSA-N 1 0 250.298 0.727 50 0 CCAARO O=C1NCCCc2nc([C@H]3CCC[N@@H+](CCO)C3)[nH]c21 ZINC000095527462 185004197 /nfs/dbraw/zinc/00/41/97/185004197.db2.gz LSKVIZCGAXUNBC-JTQLQIEISA-N 1 0 278.356 0.257 50 0 CCAARO C[C@@H]1CN(C(=O)C[N@H+](C)CCCn2ccnc2)C[C@H](C)O1 ZINC000095977332 185052005 /nfs/dbraw/zinc/05/20/05/185052005.db2.gz HJQUWLSHHRYQOP-OKILXGFUSA-N 1 0 294.399 0.841 50 0 CCAARO CCOCC[N@@H+]1CCC[C@@H](S(=O)(=O)NC)C1 ZINC000095400893 349608231 /nfs/dbraw/zinc/60/82/31/349608231.db2.gz LTZQNXTZQPHFIP-SNVBAGLBSA-N 1 0 250.364 0.037 50 0 CCAARO CNC(=O)[C@H](C)C[N@H+](C)[C@@H](C)C(=O)NCC(F)(F)F ZINC000095430736 349610016 /nfs/dbraw/zinc/61/00/16/349610016.db2.gz BBEAQNFQBMDESV-SFYZADRCSA-N 1 0 283.294 0.367 50 0 CCAARO Cc1nc(C)n(CCNC(=O)[C@H]2CCCCC[N@H+]2C)n1 ZINC000095376218 349605093 /nfs/dbraw/zinc/60/50/93/349605093.db2.gz PQHSQOUUCBPZCZ-CYBMUJFWSA-N 1 0 279.388 0.886 50 0 CCAARO COC(=O)CCNC(=O)C[N@H+](C[C@H]1CCOC1)C1CC1 ZINC000097325285 349637737 /nfs/dbraw/zinc/63/77/37/349637737.db2.gz HHQADFPTOXOHSY-LLVKDONJSA-N 1 0 284.356 0.167 50 0 CCAARO CC(C)Nc1ccnc(N2CC[N@H+](C)[C@@H](CCO)C2)n1 ZINC000106992034 349735783 /nfs/dbraw/zinc/73/57/83/349735783.db2.gz GCHRAAMIHLMJSS-LBPRGKRZSA-N 1 0 279.388 0.800 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(c2ncnc3c2cnn3C)C[C@@H]1C ZINC000106839988 349733883 /nfs/dbraw/zinc/73/38/83/349733883.db2.gz LOTAZVQZFVQYSP-QWRGUYRKSA-N 1 0 290.371 0.255 50 0 CCAARO COCCOC1CC[NH+](CC(=O)N2CCCC2)CC1 ZINC000116994481 349879718 /nfs/dbraw/zinc/87/97/18/349879718.db2.gz VPMLIYMUZMPLJY-UHFFFAOYSA-N 1 0 270.373 0.736 50 0 CCAARO O=C(NCCCn1ccnc1)N1CCC[C@H]1CO ZINC000118562789 349903619 /nfs/dbraw/zinc/90/36/19/349903619.db2.gz CHDFJUXANBGBPA-NSHDSACASA-N 1 0 252.318 0.440 50 0 CCAARO O=C([C@H]1C[C@H](O)C[NH2+]1)N1CCN(c2ccccc2F)CC1 ZINC000037746704 136531729 /nfs/dbraw/zinc/53/17/29/136531729.db2.gz QUQRGGZLCSXUPP-WCQYABFASA-N 1 0 293.342 0.197 50 0 CCAARO C[N@H+](CCO)C[C@@H]1COCCN1C(=O)c1cccc(F)c1 ZINC000085469870 179075196 /nfs/dbraw/zinc/07/51/96/179075196.db2.gz RZHXZHDONSNBKY-CQSZACIVSA-N 1 0 296.342 0.591 50 0 CCAARO Cc1cc(C(=O)N2CCOC[C@H]2C[N@H+](C)CCO)c(C)o1 ZINC000085470091 179075657 /nfs/dbraw/zinc/07/56/57/179075657.db2.gz YAURDHOBHCWECE-CYBMUJFWSA-N 1 0 296.367 0.662 50 0 CCAARO O=C(NC[C@@H]1C[NH2+]C[C@H]1O)[C@@H]1CCc2ccccc21 ZINC000262360434 137040144 /nfs/dbraw/zinc/04/01/44/137040144.db2.gz VCHHNJLTARDVEC-IACUBPJLSA-N 1 0 260.337 0.413 50 0 CCAARO C[N@@H+]1CCC[C@H]1C(=O)N[C@@H](CO)Cc1ccccc1 ZINC000270958910 137069396 /nfs/dbraw/zinc/06/93/96/137069396.db2.gz NFSHZUJRJNEVAL-KGLIPLIRSA-N 1 0 262.353 0.800 50 0 CCAARO Cc1cc(N2CCOCC2)nc(N2CCOCC2)[nH+]1 ZINC000000099494 347938923 /nfs/dbraw/zinc/93/89/23/347938923.db2.gz IKUMUPPMZRMFLD-UHFFFAOYSA-N 1 0 264.329 0.458 50 0 CCAARO CC[C@@H](C)NC(=O)C(=O)NC[C@@H]1CCC[N@@H+]1CC ZINC000004497940 347996271 /nfs/dbraw/zinc/99/62/71/347996271.db2.gz GCKKTODIRTYWCM-MNOVXSKESA-N 1 0 255.362 0.502 50 0 CCAARO [NH3+]CC(=O)N1CCN(c2cccc(Cl)c2)CC1 ZINC000011805424 348018216 /nfs/dbraw/zinc/01/82/16/348018216.db2.gz BCTOFIULIAPRBT-UHFFFAOYSA-N 1 0 253.733 0.947 50 0 CCAARO C[C@@H]([NH2+]C[C@@H](O)CO)c1ccc(-n2ccnc2)cc1 ZINC000003422587 347982685 /nfs/dbraw/zinc/98/26/85/347982685.db2.gz IHVXEPXXCRHSJX-BXUZGUMPSA-N 1 0 261.325 0.876 50 0 CCAARO COc1ccc(C[NH2+]C[C@@H](O)c2nnn(C)n2)cc1OC ZINC000019691153 348067350 /nfs/dbraw/zinc/06/73/50/348067350.db2.gz QRHPCOZHJFSQPE-SNVBAGLBSA-N 1 0 293.327 0.051 50 0 CCAARO C[C@H]1CN(c2ccc(S(C)(=O)=O)cc2)CC[NH2+]1 ZINC000015443294 348041176 /nfs/dbraw/zinc/04/11/76/348041176.db2.gz QLQXMRUTQDUJRB-JTQLQIEISA-N 1 0 254.355 0.888 50 0 CCAARO COc1ccc(CN2CC[NH2+]C[C@H]2CCO)c(F)c1 ZINC000019368019 348061202 /nfs/dbraw/zinc/06/12/02/348061202.db2.gz PZOZDPRPIPIBPY-GFCCVEGCSA-N 1 0 268.332 0.991 50 0 CCAARO C[NH2+]CC(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000019429397 348062103 /nfs/dbraw/zinc/06/21/03/348062103.db2.gz YAVHLHNXACIIDR-UHFFFAOYSA-N 1 0 251.305 0.694 50 0 CCAARO O=C(Cn1nnc2ccccc21)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000028233094 348105862 /nfs/dbraw/zinc/10/58/62/348105862.db2.gz UKMMOTKHULYAOF-GFCCVEGCSA-N 1 0 285.351 0.738 50 0 CCAARO C[C@@H](Cn1cccn1)[NH2+]Cc1ccc(OCC(N)=O)cc1 ZINC000030904524 348121722 /nfs/dbraw/zinc/12/17/22/348121722.db2.gz PHEHGYAHICRODG-LBPRGKRZSA-N 1 0 288.351 0.926 50 0 CCAARO COCCNC(=O)NC(=O)C[N@H+](C)[C@@H](C)C(C)(C)C ZINC000027134100 348097062 /nfs/dbraw/zinc/09/70/62/348097062.db2.gz ZPWBSGSOKJNMKA-JTQLQIEISA-N 1 0 273.377 0.825 50 0 CCAARO [NH3+][C@@H](CNS(=O)(=O)c1cc[nH]c1)c1ccccc1 ZINC000036297550 348165260 /nfs/dbraw/zinc/16/52/60/348165260.db2.gz TXAPHUUSMQXUKF-LBPRGKRZSA-N 1 0 265.338 0.993 50 0 CCAARO Cn1cc(C[NH2+]C2CCN(c3ncccn3)CC2)cn1 ZINC000036932404 348174808 /nfs/dbraw/zinc/17/48/08/348174808.db2.gz TXHSNDCTFVLFHY-UHFFFAOYSA-N 1 0 272.356 0.969 50 0 CCAARO O=S(=O)(N[C@@H]1CCC[NH2+]C1)c1cc(F)ccc1F ZINC000036961744 348175784 /nfs/dbraw/zinc/17/57/84/348175784.db2.gz DSXQOJYABKGADF-SECBINFHSA-N 1 0 276.308 0.995 50 0 CCAARO Cc1ccc(OC[C@H](O)C[NH2+][C@H]2CCS(=O)(=O)C2)cc1 ZINC000032182922 348131302 /nfs/dbraw/zinc/13/13/02/348131302.db2.gz GXVWOICYUVXLAR-QWHCGFSZSA-N 1 0 299.392 0.511 50 0 CCAARO NC(=O)CN1CCC([NH2+]C2Cc3ccccc3C2)CC1 ZINC000037140595 348185287 /nfs/dbraw/zinc/18/52/87/348185287.db2.gz KSLNMQBZLIQOKE-UHFFFAOYSA-N 1 0 273.380 0.693 50 0 CCAARO O=S(=O)(CC[C@@H]1CCCC[NH2+]1)N1CCOCC1 ZINC000037661955 348198469 /nfs/dbraw/zinc/19/84/69/348198469.db2.gz HWJUXMQHRHYBAV-NSHDSACASA-N 1 0 262.375 0.181 50 0 CCAARO CN(Cc1ccc(F)c(F)c1)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037805984 348207342 /nfs/dbraw/zinc/20/73/42/348207342.db2.gz AFEZPYLVJKXUQJ-BXKDBHETSA-N 1 0 270.279 0.646 50 0 CCAARO COCC[N@H+](C)CCCNC(=O)c1cc(C2CC2)n[nH]1 ZINC000042774296 348294109 /nfs/dbraw/zinc/29/41/09/348294109.db2.gz HYRPNPBWSZUXFC-UHFFFAOYSA-N 1 0 280.372 0.985 50 0 CCAARO Cc1ncc(CN2CC[N@@H+](C)[C@H](CCO)C2)cn1 ZINC000043058609 348304511 /nfs/dbraw/zinc/30/45/11/348304511.db2.gz SGQWUALYSQYEII-CYBMUJFWSA-N 1 0 250.346 0.283 50 0 CCAARO Cn1ncc2c1ncnc2N1CCC([NH+](C)C)CC1 ZINC000048462350 348410663 /nfs/dbraw/zinc/41/06/63/348410663.db2.gz JVBHUMYRWCAPAK-UHFFFAOYSA-N 1 0 260.345 0.894 50 0 CCAARO [NH3+][C@@H]1CCN(S(=O)(=O)c2cc(F)cc(F)c2)C1 ZINC000050242440 348471147 /nfs/dbraw/zinc/47/11/47/348471147.db2.gz JUPZVMYCFSRXCB-SECBINFHSA-N 1 0 262.281 0.687 50 0 CCAARO Cc1ccc(F)cc1S(=O)(=O)N1CC[C@@H]([NH3+])C1 ZINC000050241806 348471250 /nfs/dbraw/zinc/47/12/50/348471250.db2.gz BFVROMVOJVWRSN-SNVBAGLBSA-N 1 0 258.318 0.856 50 0 CCAARO [NH3+][C@@H]1CCN(S(=O)(=O)Cc2ccc(F)cc2)C1 ZINC000050242342 348471306 /nfs/dbraw/zinc/47/13/06/348471306.db2.gz VAHIQXWALRFWRE-LLVKDONJSA-N 1 0 258.318 0.689 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C2)cc1OC ZINC000052093438 348504331 /nfs/dbraw/zinc/50/43/31/348504331.db2.gz WSEDPUNPDKHUAE-VIFPVBQESA-N 1 0 286.353 0.344 50 0 CCAARO CC(C)(C)OC(=O)N1CCOC[C@]2(C[NH2+]CCO2)C1 ZINC000054956968 348566000 /nfs/dbraw/zinc/56/60/00/348566000.db2.gz MHCIEKBNVVEZOO-ZDUSSCGKSA-N 1 0 272.345 0.612 50 0 CCAARO CCn1cc(C[N@H+](CC(C)C)C[C@@H](O)CO)cn1 ZINC000055182768 348572092 /nfs/dbraw/zinc/57/20/92/348572092.db2.gz ZYBNHYGMVPSGNT-CYBMUJFWSA-N 1 0 255.362 0.714 50 0 CCAARO COc1ccc(CN2C[C@H]([NH3+])CC2=O)c(OC)c1 ZINC000057957074 348619878 /nfs/dbraw/zinc/61/98/78/348619878.db2.gz UMQHWTBHVHLMBC-SNVBAGLBSA-N 1 0 250.298 0.763 50 0 CCAARO CCOCC[NH+]1CCN(Cc2ccc(C(N)=O)cc2)CC1 ZINC000058593076 348629978 /nfs/dbraw/zinc/62/99/78/348629978.db2.gz NKICTUMVOCWDHV-UHFFFAOYSA-N 1 0 291.395 0.940 50 0 CCAARO Cn1ccn2ncc(C(=O)N3C[C@H]4CC[C@@H](C3)[NH2+]4)c12 ZINC000065394328 348712565 /nfs/dbraw/zinc/71/25/65/348712565.db2.gz CKHNXSFKYQYTAY-AOOOYVTPSA-N 1 0 259.313 0.249 50 0 CCAARO COc1ccc(C)cc1NC(=O)C[NH2+][C@H](C)CO ZINC000065406642 348714481 /nfs/dbraw/zinc/71/44/81/348714481.db2.gz BIRKJZMJPPTJHC-SNVBAGLBSA-N 1 0 252.314 0.913 50 0 CCAARO CC[N@@H+]1CC[C@H](CNC(=O)N[C@@H](C)c2nncn2C)C1 ZINC000065415722 348715682 /nfs/dbraw/zinc/71/56/82/348715682.db2.gz CBHSSNQDAAMVBS-WDEREUQCSA-N 1 0 280.376 0.517 50 0 CCAARO CS(=O)(=O)NC1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000065491670 348719830 /nfs/dbraw/zinc/71/98/30/348719830.db2.gz VQHUSAGXEREVGK-SNVBAGLBSA-N 1 0 262.375 0.037 50 0 CCAARO COCC[N@H+](C)CCCNC(=O)c1ccc(C)[nH]c1=O ZINC000065519728 348720550 /nfs/dbraw/zinc/72/05/50/348720550.db2.gz AULICBDYVVVUEL-UHFFFAOYSA-N 1 0 281.356 0.381 50 0 CCAARO CC[N@@H+]1CCO[C@H](CCNC(=O)c2cccnc2NC)C1 ZINC000067654891 348780173 /nfs/dbraw/zinc/78/01/73/348780173.db2.gz RTSPYQJTXHPLSI-GFCCVEGCSA-N 1 0 292.383 0.964 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1cc(F)ccc1OC ZINC000067673054 348781154 /nfs/dbraw/zinc/78/11/54/348781154.db2.gz SNQWUXXQWAEERA-ONGXEEELSA-N 1 0 295.314 0.122 50 0 CCAARO O=C1NC(=O)[C@](c2ccccn2)(C2CC[NH2+]CC2)N1 ZINC000067689093 348781799 /nfs/dbraw/zinc/78/17/99/348781799.db2.gz GXGAGRCWOWLKNE-CYBMUJFWSA-N 1 0 260.297 0.116 50 0 CCAARO Cc1cc(N2CCO[C@@H](Cn3cccn3)C2)nc(N)[nH+]1 ZINC000069376567 348842704 /nfs/dbraw/zinc/84/27/04/348842704.db2.gz SKYKPXBJYGUVCQ-LLVKDONJSA-N 1 0 274.328 0.469 50 0 CCAARO CCC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1CC(N)=O ZINC000069601113 348854106 /nfs/dbraw/zinc/85/41/06/348854106.db2.gz ZYVHKTLLVRFTBF-WDEREUQCSA-N 1 0 253.346 0.337 50 0 CCAARO CC(C)NS(=O)(=O)c1cccc(CNC(N)=[NH2+])c1 ZINC000069743592 348859709 /nfs/dbraw/zinc/85/97/09/348859709.db2.gz NYFCHXXNDBIZPT-UHFFFAOYSA-N 1 0 270.358 0.356 50 0 CCAARO CC[C@H]1CN(CCN2CCCC2=O)CC[N@@H+]1CCOC ZINC000069840642 348862949 /nfs/dbraw/zinc/86/29/49/348862949.db2.gz RWAASFFVVORXTC-AWEZNQCLSA-N 1 0 283.416 0.651 50 0 CCAARO CSCCC(=O)N1CC[NH+](CC(C)(C)O)CC1 ZINC000069844319 348863386 /nfs/dbraw/zinc/86/33/86/348863386.db2.gz UBGQHPSRKTZTPS-UHFFFAOYSA-N 1 0 260.403 0.655 50 0 CCAARO CS(=O)(=O)CCC[N@@H+]1CCC[C@H]1Cn1cccn1 ZINC000069947253 348867150 /nfs/dbraw/zinc/86/71/50/348867150.db2.gz XNUBAXRTXXEXKI-LBPRGKRZSA-N 1 0 271.386 0.782 50 0 CCAARO Cc1cnn(C[C@H]2CCC[N@@H+]2CC(=O)N2CCC2)c1 ZINC000070040114 348870065 /nfs/dbraw/zinc/87/00/65/348870065.db2.gz PIRBZIZUQJCJLA-CYBMUJFWSA-N 1 0 262.357 0.888 50 0 CCAARO Cc1cnn(C[C@@H]2CCC[N@@H+]2CC(=O)N2CCNC2=O)c1 ZINC000070040487 348870808 /nfs/dbraw/zinc/87/08/08/348870808.db2.gz SGZNYVJYMMTTNS-LBPRGKRZSA-N 1 0 291.355 0.208 50 0 CCAARO O[C@H](Cn1cccn1)C[N@@H+]1CCCC[C@@H]1Cn1cncn1 ZINC000071878693 348913048 /nfs/dbraw/zinc/91/30/48/348913048.db2.gz GQVDGXQFSSEUNY-KGLIPLIRSA-N 1 0 290.371 0.390 50 0 CCAARO C[NH+]1CCN(c2cnn(CC3CCC3)c(=O)c2)CC1 ZINC000072167455 348915780 /nfs/dbraw/zinc/91/57/80/348915780.db2.gz IFYTXGQPDSELSD-UHFFFAOYSA-N 1 0 262.357 0.795 50 0 CCAARO c1cnn(CC[NH2+][C@H]2CCCN(c3ccncn3)C2)c1 ZINC000072234216 348917297 /nfs/dbraw/zinc/91/72/97/348917297.db2.gz CLUPEGVUNLYSFO-ZDUSSCGKSA-N 1 0 272.356 0.932 50 0 CCAARO CCC(=O)N1CCC[C@H]1[C@H]1CCC[N@@H+]1CC(=O)NC ZINC000072268866 348917579 /nfs/dbraw/zinc/91/75/79/348917579.db2.gz VKOGSILDSSDYEH-NEPJUHHUSA-N 1 0 267.373 0.598 50 0 CCAARO C[C@H]1CCCN(C(=O)C[NH2+]CCn2cccn2)C1 ZINC000072267838 348917760 /nfs/dbraw/zinc/91/77/60/348917760.db2.gz KEFQKUQJEPUYCO-LBPRGKRZSA-N 1 0 250.346 0.731 50 0 CCAARO O=C(COCC1CC1)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000072269407 348917800 /nfs/dbraw/zinc/91/78/00/348917800.db2.gz DCKDNIOLDRPWGG-ZIAGYGMSSA-N 1 0 282.384 0.471 50 0 CCAARO Cc1n[nH]cc1C[NH2+][C@@H]1CCN(S(C)(=O)=O)C[C@@H]1C ZINC000072300522 348920429 /nfs/dbraw/zinc/92/04/29/348920429.db2.gz ORXGKGABLKSXFA-JOYOIKCWSA-N 1 0 286.401 0.478 50 0 CCAARO C[N@@H+]1CCC[C@H]1C(=O)N1CCC(Nc2cccnn2)CC1 ZINC000075603328 349040800 /nfs/dbraw/zinc/04/08/00/349040800.db2.gz WZOSQVCAINZPMN-ZDUSSCGKSA-N 1 0 289.383 0.974 50 0 CCAARO C[C@H]1C[C@@H](N(C)CC(=O)N2CCOCC2)CC[N@@H+]1C ZINC000076040389 349064089 /nfs/dbraw/zinc/06/40/89/349064089.db2.gz UYUKSNYHGLYJHU-STQMWFEESA-N 1 0 269.389 0.260 50 0 CCAARO CCCOCC(=O)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000078788484 349153127 /nfs/dbraw/zinc/15/31/27/349153127.db2.gz HYTKJNAHEGBYSE-CHWSQXEVSA-N 1 0 270.373 0.471 50 0 CCAARO CC(C)(C)NC(=O)CC[N@@H+]1CC[C@@H](CN2CCOCC2)C1 ZINC000078876615 349157078 /nfs/dbraw/zinc/15/70/78/349157078.db2.gz JBBSKRLKXKTRKB-CQSZACIVSA-N 1 0 297.443 0.945 50 0 CCAARO C[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@H]1[NH+](C)C ZINC000078894805 349158746 /nfs/dbraw/zinc/15/87/46/349158746.db2.gz DJMFIKGMBSDJGG-FRRDWIJNSA-N 1 0 270.373 0.591 50 0 CCAARO [NH3+]CCn1cc(-c2nc(-c3cccnc3)no2)nn1 ZINC000089696167 179847800 /nfs/dbraw/zinc/84/78/00/179847800.db2.gz AWLNHSNHTDZUBH-UHFFFAOYSA-N 1 0 257.257 0.349 50 0 CCAARO CNC(=O)N1CCN(CC[NH+]2[C@H](C)CC[C@H]2C)CC1 ZINC000089922787 179884159 /nfs/dbraw/zinc/88/41/59/179884159.db2.gz SZNJAGRKIQRWKP-CHWSQXEVSA-N 1 0 268.405 0.816 50 0 CCAARO COCCC[N@H+]1C[C@H](N2CCCN(C(C)=O)CC2)[C@@H](C)C1 ZINC000089937241 349415099 /nfs/dbraw/zinc/41/50/99/349415099.db2.gz XDXCPHUFXXUFTA-HOCLYGCPSA-N 1 0 297.443 0.897 50 0 CCAARO CC[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@@H]1[NH+](C)C ZINC000089948425 349415602 /nfs/dbraw/zinc/41/56/02/349415602.db2.gz RYWKUONYHYWLNA-RDBSUJKOSA-N 1 0 284.400 0.981 50 0 CCAARO CC[C@@H]1CN(C(=O)C2(C(=O)NC)CC2)C[C@@H]1[NH+](C)C ZINC000089948329 349416154 /nfs/dbraw/zinc/41/61/54/349416154.db2.gz YHEIECBIDZNDOR-MNOVXSKESA-N 1 0 267.373 0.311 50 0 CCAARO CCOC[C@@H](O)C[N@@H+]1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 ZINC000089986670 349418641 /nfs/dbraw/zinc/41/86/41/349418641.db2.gz DNHXUNUXKXUWMP-QWRGUYRKSA-N 1 0 296.371 0.085 50 0 CCAARO CCNC(=O)[C@H]1CCC[N@H+](CCC2OCCO2)C1 ZINC000124014694 350087504 /nfs/dbraw/zinc/08/75/04/350087504.db2.gz WVWVSTCSTLYGIR-NSHDSACASA-N 1 0 256.346 0.598 50 0 CCAARO NC(=O)[C@H]1CCC[N@H+](CCNc2cc(C3CC3)ncn2)C1 ZINC000091445018 180156905 /nfs/dbraw/zinc/15/69/05/180156905.db2.gz LNVBVVHKHOBGIZ-LBPRGKRZSA-N 1 0 289.383 0.963 50 0 CCAARO Cc1ccc2[nH]c(C[NH2+]CCS(C)(=O)=O)cc(=O)c2c1 ZINC000091617013 180209023 /nfs/dbraw/zinc/20/90/23/180209023.db2.gz OCEPRVVNQVGPCD-UHFFFAOYSA-N 1 0 294.376 0.971 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@H]3CC[C@@H]([NH3+])C3)CC2)on1 ZINC000091545465 180186326 /nfs/dbraw/zinc/18/63/26/180186326.db2.gz KORPGIIYLFUEOT-QWHCGFSZSA-N 1 0 292.383 0.755 50 0 CCAARO COCC[C@]1(O)CC[N@H+](CCN2CCCC2=O)C[C@H]1C ZINC000091635923 180211290 /nfs/dbraw/zinc/21/12/90/180211290.db2.gz AHZBIKNPIBRDJK-UKRRQHHQSA-N 1 0 284.400 0.718 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2ccc(C(N)=O)s2)C1 ZINC000134061097 350353067 /nfs/dbraw/zinc/35/30/67/350353067.db2.gz DKTONVSPNRZAFZ-MRVPVSSYSA-N 1 0 267.354 0.671 50 0 CCAARO CCn1c(Cn2cncn2)nnc1C1CC[NH+](C)CC1 ZINC000092064836 180316313 /nfs/dbraw/zinc/31/63/13/180316313.db2.gz UXGBPBLOQCYUBP-UHFFFAOYSA-N 1 0 275.360 0.747 50 0 CCAARO COc1cccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c1OC ZINC000151100522 350492824 /nfs/dbraw/zinc/49/28/24/350492824.db2.gz DCZZYSPIQVQCHX-MNOVXSKESA-N 1 0 280.324 0.043 50 0 CCAARO C[C@@H](C1CC1)n1nccc1NC(=O)[C@@H]1C[NH2+]CCO1 ZINC000150718853 350481872 /nfs/dbraw/zinc/48/18/72/350481872.db2.gz YEWASZMPEDSQRB-ONGXEEELSA-N 1 0 264.329 0.781 50 0 CCAARO CCc1noc(CC)c1CC(=O)N1CC[C@H]([NH3+])C1 ZINC000152286656 350524451 /nfs/dbraw/zinc/52/44/51/350524451.db2.gz WEPNJZWHGCHACB-VIFPVBQESA-N 1 0 251.330 0.902 50 0 CCAARO C[N@@H+]1CC[C@H](Oc2nccnc2N2CCOCC2)C1 ZINC000169792550 350840448 /nfs/dbraw/zinc/84/04/48/350840448.db2.gz OKTKQCYZHKXRNF-NSHDSACASA-N 1 0 264.329 0.396 50 0 CCAARO CN(C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1)[C@@H]1CC[NH2+]C1 ZINC000179111181 351259092 /nfs/dbraw/zinc/25/90/92/351259092.db2.gz IVDDUKNONNUTPU-DTWKUNHWSA-N 1 0 293.289 0.218 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)COc1cc(C)ccc1F ZINC000195553945 351918403 /nfs/dbraw/zinc/91/84/03/351918403.db2.gz RPHSSGUDBMJMQG-YPMHNXCESA-N 1 0 282.315 0.616 50 0 CCAARO CCc1nc(N)sc1C(=O)NC[C@H]1COCC[N@H+](C)C1 ZINC000215840306 351938792 /nfs/dbraw/zinc/93/87/92/351938792.db2.gz MEUDFZSFLWTGGW-SECBINFHSA-N 1 0 298.412 0.596 50 0 CCAARO CN(C)c1cccc(C(=O)N2CCN(C)[C@@H](CO)C2)c1 ZINC000216331170 351941514 /nfs/dbraw/zinc/94/15/14/351941514.db2.gz JQVMIQKJGUFVFP-CQSZACIVSA-N 1 0 277.368 0.501 50 0 CCAARO O=C(CN1CCC[C@@H](O)C1)NCCCc1ccccn1 ZINC000216459215 351942083 /nfs/dbraw/zinc/94/20/83/351942083.db2.gz GBMFFJPWDVQTFZ-CQSZACIVSA-N 1 0 277.368 0.587 50 0 CCAARO CCOCC[C@H](O)CN1CC[NH+](C[C@H](O)CC)CC1 ZINC000225530028 352008488 /nfs/dbraw/zinc/00/84/88/352008488.db2.gz QGYFNUCDPODDMJ-KGLIPLIRSA-N 1 0 274.405 0.162 50 0 CCAARO CCn1nccc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+](C)C ZINC000223557909 351987138 /nfs/dbraw/zinc/98/71/38/351987138.db2.gz GMJVJOZPDUXSRG-GWNIPJSYSA-N 1 0 278.356 0.350 50 0 CCAARO C[C@H](C(=O)N[C@@H]1CC[N@@H+]2CCCC[C@@H]12)S(C)(=O)=O ZINC000229445086 352091585 /nfs/dbraw/zinc/09/15/85/352091585.db2.gz MKNCEXREFDWOFL-MXWKQRLJSA-N 1 0 274.386 0.163 50 0 CCAARO CCN1CC[C@H]([NH2+]C[C@H]2CCCS2(=O)=O)[C@H](C)C1 ZINC000245339454 352317347 /nfs/dbraw/zinc/31/73/47/352317347.db2.gz SYFKPUVDHOPKDG-UPJWGTAASA-N 1 0 274.430 0.884 50 0 CCAARO [NH3+]C[C@@H]1CCCCN1C(=O)CCn1ccccc1=O ZINC000237828948 352284426 /nfs/dbraw/zinc/28/44/26/352284426.db2.gz BLAOMKRKETXVID-LBPRGKRZSA-N 1 0 263.341 0.578 50 0 CCAARO NC(=O)c1ccc(OCCC[N@H+]2CCC[C@@H]2C(N)=O)cc1 ZINC000244794772 352313577 /nfs/dbraw/zinc/31/35/77/352313577.db2.gz QTEWDCZLJAUTKG-CYBMUJFWSA-N 1 0 291.351 0.504 50 0 CCAARO C[C@H](C(=O)NCc1nccc(N)n1)[NH+]1[C@H](C)CC[C@H]1C ZINC000246024435 352344648 /nfs/dbraw/zinc/34/46/48/352344648.db2.gz WGDQIFLXZBBUOY-GMTAPVOTSA-N 1 0 277.372 0.936 50 0 CCAARO COC(=O)[C@@H](C)N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000246699145 352379682 /nfs/dbraw/zinc/37/96/82/352379682.db2.gz YATUCQZUNIZKSB-OLZOCXBDSA-N 1 0 270.373 0.592 50 0 CCAARO O=S(=O)(C[C@@H]1CCCCO1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000247502963 352418560 /nfs/dbraw/zinc/41/85/60/352418560.db2.gz OCBUOGQLULCQLH-STQMWFEESA-N 1 0 288.413 0.665 50 0 CCAARO C[N@H+](CCC(=O)N1CCOCC1)[C@@H]1[C@@H]2CCO[C@H]2C1(C)C ZINC000248034907 352430440 /nfs/dbraw/zinc/43/04/40/352430440.db2.gz UOKXLSAEAXRJHZ-NWANDNLSSA-N 1 0 296.411 0.981 50 0 CCAARO C[N@@H+]1CCCN(Cc2nc([C@H]3CCOC3)no2)CC1 ZINC000248087452 352431600 /nfs/dbraw/zinc/43/16/00/352431600.db2.gz BNWKAVASUULQAJ-NSHDSACASA-N 1 0 266.345 0.711 50 0 CCAARO CCN(CCC[NH+](C)C)S(=O)(=O)N1CCC[C@H]1C ZINC000248674166 352452935 /nfs/dbraw/zinc/45/29/35/352452935.db2.gz WMQGPOQAKCGSRB-GFCCVEGCSA-N 1 0 277.434 0.989 50 0 CCAARO O=C(N[C@@H]1C[N@H+](C2CCC2)C[C@H]1CO)c1ccncc1 ZINC000257182577 352549498 /nfs/dbraw/zinc/54/94/98/352549498.db2.gz GRRNEEFVJSMWSO-GXTWGEPZSA-N 1 0 275.352 0.657 50 0 CCAARO COc1cccc(C(=O)N2C[C@@H](CO)[C@H]([NH+](C)C)C2)c1C ZINC000257192609 352550819 /nfs/dbraw/zinc/55/08/19/352550819.db2.gz QTISQVGHMSRHBC-GXTWGEPZSA-N 1 0 292.379 0.998 50 0 CCAARO CNC(=O)C1CC[NH+](Cc2cc(C)nc(N(C)C)n2)CC1 ZINC000252507554 352518446 /nfs/dbraw/zinc/51/84/46/352518446.db2.gz WOLJGGGCLURLST-UHFFFAOYSA-N 1 0 291.399 0.809 50 0 CCAARO Cc1nc(CNC(=O)CN2CC[C@H]([NH+](C)C)C2)cs1 ZINC000252508677 352518582 /nfs/dbraw/zinc/51/85/82/352518582.db2.gz XQRWZGLUFVWDCE-LBPRGKRZSA-N 1 0 282.413 0.704 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)c2ccncc2F)C[C@H]1CO ZINC000257197001 352551785 /nfs/dbraw/zinc/55/17/85/352551785.db2.gz ZGSISEQSMAAWKY-JOYOIKCWSA-N 1 0 267.304 0.215 50 0 CCAARO COc1cccc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)c1OC ZINC000151100468 187943999 /nfs/dbraw/zinc/94/39/99/187943999.db2.gz DCZZYSPIQVQCHX-WDEREUQCSA-N 1 0 280.324 0.043 50 0 CCAARO COC1CCN(c2cc(NC[C@H](C)O)ncn2)CC1 ZINC000294508369 353889731 /nfs/dbraw/zinc/88/97/31/353889731.db2.gz TWSLLMUWYHDSFN-JTQLQIEISA-N 1 0 266.345 0.885 50 0 CCAARO CN1CC[N@H+](C)[C@H](CC(=O)NCCCc2ccco2)C1 ZINC000299756972 354047241 /nfs/dbraw/zinc/04/72/41/354047241.db2.gz FNXKOBQBXGYZSP-CYBMUJFWSA-N 1 0 279.384 0.964 50 0 CCAARO CC(C)[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)[C@@H]2CCOC2)C1 ZINC000299754156 354047671 /nfs/dbraw/zinc/04/76/71/354047671.db2.gz HOZIVPJBZDRDDL-IJLUTSLNSA-N 1 0 276.402 0.423 50 0 CCAARO O=C(CCc1ccncc1)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000299799844 354054390 /nfs/dbraw/zinc/05/43/90/354054390.db2.gz UHRABYCVKXGWMM-GJZGRUSLSA-N 1 0 289.379 0.994 50 0 CCAARO COCC[N@@H+]1CCC[C@H](CNC(=O)c2csc(N)n2)C1 ZINC000299801199 354054668 /nfs/dbraw/zinc/05/46/68/354054668.db2.gz WBLCTWRFRLRLIM-SNVBAGLBSA-N 1 0 298.412 0.814 50 0 CCAARO O=C(CN1C(=O)CCc2cc(O)ccc21)N1CC[NH2+]CC1 ZINC000299803833 354055857 /nfs/dbraw/zinc/05/58/57/354055857.db2.gz GLDJXUHQZNODKE-UHFFFAOYSA-N 1 0 289.335 0.103 50 0 CCAARO O=C1NCCCN1C1CC[NH+](CC2(O)CCC2)CC1 ZINC000328604940 354235299 /nfs/dbraw/zinc/23/52/99/354235299.db2.gz JBRWXZORVRJWNP-UHFFFAOYSA-N 1 0 267.373 0.986 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1n[nH]c(CC)c1C ZINC000584890700 359230385 /nfs/dbraw/zinc/23/03/85/359230385.db2.gz RGAGAOPYBCZSIF-RYUDHWBXSA-N 1 0 280.372 0.729 50 0 CCAARO C[C@H](C[NH+]1CCOCC1)C(=O)N(C)CC1(C)COC1 ZINC000584890030 359230754 /nfs/dbraw/zinc/23/07/54/359230754.db2.gz NEXROFVBQSVRBX-GFCCVEGCSA-N 1 0 270.373 0.450 50 0 CCAARO O=C([C@H]1CCCO1)N1CCC([NH2+]CCc2ncc[nH]2)CC1 ZINC000584893254 359232725 /nfs/dbraw/zinc/23/27/25/359232725.db2.gz LBPXADRUTKXAAO-CYBMUJFWSA-N 1 0 292.383 0.712 50 0 CCAARO O=C(Cc1ccccn1)NCC[N@H+]1CCC[C@H](CO)C1 ZINC000584896754 359237376 /nfs/dbraw/zinc/23/73/76/359237376.db2.gz PLHHPHKDPLHAIE-ZDUSSCGKSA-N 1 0 277.368 0.445 50 0 CCAARO CC(C)C1=NO[C@H](C(=O)N2CCC([N@H+](C)CCO)CC2)C1 ZINC000584899045 359238894 /nfs/dbraw/zinc/23/88/94/359238894.db2.gz ACPVXXHOVKRDBL-AWEZNQCLSA-N 1 0 297.399 0.702 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CN(C)C(=O)c2n[nH]nc2C)C1 ZINC000584902982 359242691 /nfs/dbraw/zinc/24/26/91/359242691.db2.gz CREAHWPKGJETFB-NSHDSACASA-N 1 0 281.360 0.153 50 0 CCAARO O=C(NCC1CC[NH+](CC2CC2)CC1)[C@@H]1CCC(=O)N1 ZINC000620928413 366604527 /nfs/dbraw/zinc/60/45/27/366604527.db2.gz ZZFMFHFMPXRSBM-ZDUSSCGKSA-N 1 0 279.384 0.503 50 0 CCAARO CCS(=O)(=O)c1ccccc1C(=O)N(C)[C@H]1CC[NH2+]C1 ZINC000179099896 189169462 /nfs/dbraw/zinc/16/94/62/189169462.db2.gz UMEXDKGXQJRQJJ-NSHDSACASA-N 1 0 296.392 0.914 50 0 CCAARO Cc1nnc([C@@H](C)NC(=O)CC[NH+]2CCCC2)[nH]1 ZINC000216307733 189702970 /nfs/dbraw/zinc/70/29/70/189702970.db2.gz FJQAAVDRTLJLNR-SECBINFHSA-N 1 0 251.334 0.776 50 0 CCAARO COc1cccc(CCNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)c1 ZINC000226311103 189771930 /nfs/dbraw/zinc/77/19/30/189771930.db2.gz IXGGDFGFJWKTQU-AAEUAGOBSA-N 1 0 264.325 0.077 50 0 CCAARO CC1(C)[C@H](NC(=O)C2CC[NH2+]CC2)[C@@H]2CCO[C@H]21 ZINC000230278153 189808961 /nfs/dbraw/zinc/80/89/61/189808961.db2.gz SANVZPFOOPDGFW-QJPTWQEYSA-N 1 0 252.358 0.916 50 0 CCAARO Cc1nc(CN2CCN(C(=O)[C@@H]3CC[NH2+]C3)CC2)oc1C ZINC000237729809 189888323 /nfs/dbraw/zinc/88/83/23/189888323.db2.gz GJOHMXFKRANXEH-CYBMUJFWSA-N 1 0 292.383 0.545 50 0 CCAARO OC[C@@H]1CCC[N@@H+]1C[C@@H]1CCCN1C[C@@H](O)C(F)(F)F ZINC000221837663 285273959 /nfs/dbraw/zinc/27/39/59/285273959.db2.gz RHFGWICGQBWPCV-SDDRHHMPSA-N 1 0 296.333 0.831 50 0 CCAARO COC(=O)[C@@H]1C[NH2+]C[C@@H](NC(=O)OC(C)(C)C)C1 ZINC000022014206 388797092 /nfs/dbraw/zinc/79/70/92/388797092.db2.gz NFLXTMHXWFFYGU-IUCAKERBSA-N 1 0 258.318 0.662 50 0 CCAARO CCn1ncc(CN2CC[N@H+](C)[C@H](CCO)C2)c1C ZINC000022851293 388798905 /nfs/dbraw/zinc/79/89/05/388798905.db2.gz DWKRTDRQBMPCHZ-CQSZACIVSA-N 1 0 266.389 0.710 50 0 CCAARO Cc1ccc([C@@H](CNC(=O)C(=O)NC2CC2)[NH+](C)C)cc1 ZINC000010331978 388768207 /nfs/dbraw/zinc/76/82/07/388768207.db2.gz HGXZRXHLHJBUDB-CQSZACIVSA-N 1 0 289.379 0.993 50 0 CCAARO COc1ccc(-c2noc(C(=O)NCC[NH3+])n2)cc1 ZINC000012396844 388783523 /nfs/dbraw/zinc/78/35/23/388783523.db2.gz BZRBBMMIBGSLPU-UHFFFAOYSA-N 1 0 262.269 0.434 50 0 CCAARO CC1(C)NC(=O)N(CC[NH+]2CCC3(CC2)OCCO3)C1=O ZINC000040501333 388853481 /nfs/dbraw/zinc/85/34/81/388853481.db2.gz NWAFIENZSQZFKA-UHFFFAOYSA-N 1 0 297.355 0.156 50 0 CCAARO CC[NH+]1CCN([C@H](C)CNC(=O)c2cc(C)no2)CC1 ZINC000046947667 388878210 /nfs/dbraw/zinc/87/82/10/388878210.db2.gz ICNXJSQXAADUCW-GFCCVEGCSA-N 1 0 280.372 0.739 50 0 CCAARO C[C@@H]1CN(C(=O)c2cccc3c2OCC(=O)N3)CC[NH2+]1 ZINC000188459796 388929040 /nfs/dbraw/zinc/92/90/40/388929040.db2.gz WVNMXJMEYOYFOJ-SECBINFHSA-N 1 0 275.308 0.451 50 0 CCAARO CC(C)(C)OC(=O)N1CC(=O)N[C@H]2C[NH2+]CC[C@@H]21 ZINC000057219250 388932819 /nfs/dbraw/zinc/93/28/19/388932819.db2.gz SHYRWTGDWRQYRC-IUCAKERBSA-N 1 0 255.318 0.084 50 0 CCAARO C[C@H]1CN(C[C@H](O)C(F)(F)F)CC[N@@H+]1CC(C)(C)O ZINC000189879331 388975678 /nfs/dbraw/zinc/97/56/78/388975678.db2.gz YHPUGUGVQDEKGT-UWVGGRQHSA-N 1 0 284.322 0.687 50 0 CCAARO C[C@@H]([C@H](C)S(C)(=O)=O)[N@H+](C)CCCCCO ZINC000079100373 388993669 /nfs/dbraw/zinc/99/36/69/388993669.db2.gz SAWXFNBKRDYKMY-QWRGUYRKSA-N 1 0 251.392 0.902 50 0 CCAARO Cc1cc(CNC(=O)[C@@H]2CCC[NH2+]CC2)n(C)n1 ZINC000096179544 389046954 /nfs/dbraw/zinc/04/69/54/389046954.db2.gz MVYAPCQRAZDWDO-LLVKDONJSA-N 1 0 250.346 0.734 50 0 CCAARO CN(C[C@@H]1CC[N@H+](C)C1(C)C)C(=O)Cn1cccnc1=O ZINC000097655528 389067920 /nfs/dbraw/zinc/06/79/20/389067920.db2.gz SWALKCZFDFDLCE-LBPRGKRZSA-N 1 0 292.383 0.432 50 0 CCAARO CC[C@H]1CN(C(=O)c2c[nH]c(=O)[nH]c2=O)CC[N@@H+]1C(C)C ZINC000216254164 389133339 /nfs/dbraw/zinc/13/33/39/389133339.db2.gz BRSMVTUDFXFEDB-JTQLQIEISA-N 1 0 294.355 0.008 50 0 CCAARO C[C@@H]1CN(C(=O)C[NH2+]C2CC2)CCN1CC(F)(F)F ZINC000237425051 389188719 /nfs/dbraw/zinc/18/87/19/389188719.db2.gz SXXHSZGQIQASJQ-SECBINFHSA-N 1 0 279.306 0.833 50 0 CCAARO Cc1cnn([C@H](C)[C@H](C)[NH2+]CC(=O)N2CCO[C@@H](C)C2)c1 ZINC000229570492 389155970 /nfs/dbraw/zinc/15/59/70/389155970.db2.gz SJFMNERLDTXCBT-MELADBBJSA-N 1 0 294.399 0.978 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)C1 ZINC000158437644 389342050 /nfs/dbraw/zinc/34/20/50/389342050.db2.gz QCMHPROHTWIMSH-BDAKNGLRSA-N 1 0 293.289 0.347 50 0 CCAARO O=S(=O)(CCOc1ccccc1)NC[C@@H]1CCC[NH2+]1 ZINC000426427924 389666897 /nfs/dbraw/zinc/66/68/97/389666897.db2.gz KACBMLHBMMAMHJ-LBPRGKRZSA-N 1 0 284.381 0.737 50 0 CCAARO CC[C@H](Sc1nnc(C[NH2+]C)n1C)C(=O)N(C)C ZINC000426699890 389677080 /nfs/dbraw/zinc/67/70/80/389677080.db2.gz HRNMFLWDHYLKAN-QMMMGPOBSA-N 1 0 271.390 0.493 50 0 CCAARO C[C@@H](C(=O)NCCc1nncn1C)[NH+]1CCCCC1 ZINC000426701603 389677214 /nfs/dbraw/zinc/67/72/14/389677214.db2.gz MKKMNSJIHWHRMO-NSHDSACASA-N 1 0 265.361 0.348 50 0 CCAARO CC1CCC(N(C)C(=O)C[N@@H+]2C[C@@H](O)C[C@@]2(C)CO)CC1 ZINC000583650905 390303577 /nfs/dbraw/zinc/30/35/77/390303577.db2.gz BHGZGHZCPGUCHR-UJJWPFCGSA-N 1 0 298.427 0.841 50 0 CCAARO COc1ccc(C(=O)NCc2cc[nH]n2)cc1OCC[NH3+] ZINC000426726753 533335047 /nfs/dbraw/zinc/33/50/47/533335047.db2.gz KBHQDIKSKFLRQH-UHFFFAOYSA-N 1 0 290.323 0.686 50 0 CCAARO Nc1nc(NCCCn2ccnn2)cc(C2CC(O)C2)[nH+]1 ZINC000223029158 130792759 /nfs/dbraw/zinc/79/27/59/130792759.db2.gz QCAIFJUBNQCQGV-UHFFFAOYSA-N 1 0 289.343 0.391 50 0 CCAARO C[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)[C@H]1C[NH3+] ZINC000252103467 131132430 /nfs/dbraw/zinc/13/24/30/131132430.db2.gz GPZZUSLLXNUSTM-IUCAKERBSA-N 1 0 258.347 0.158 50 0 CCAARO Cc1ncc(S(=O)(=O)N[C@@H]2C[NH2+]CC[C@@H]2C)s1 ZINC000262740044 131257111 /nfs/dbraw/zinc/25/71/11/131257111.db2.gz BUBWPENVCVNITF-IONNQARKSA-N 1 0 275.399 0.728 50 0 CCAARO CO[C@]1(C)C[C@H](NC(=O)[C@H]2C[NH2+]CCO2)C1(C)C ZINC000187992517 286171054 /nfs/dbraw/zinc/17/10/54/286171054.db2.gz XSEINEUWZIVTDN-GBIKHYSHSA-N 1 0 256.346 0.295 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CCOCC(F)(F)F)C[C@H]1C ZINC000071864564 287094860 /nfs/dbraw/zinc/09/48/60/287094860.db2.gz HQYSIRDSGKCRFQ-GHMZBOCLSA-N 1 0 284.322 0.952 50 0 CCAARO CC[C@@H]1CN(CCN2CCCC2=O)CC[N@@H+]1C[C@H](C)O ZINC000106906847 287194053 /nfs/dbraw/zinc/19/40/53/287194053.db2.gz XPGQKDSZUIIXTE-UONOGXRCSA-N 1 0 283.416 0.386 50 0 CCAARO COc1cccc(OC)c1OCCOCC[NH2+]CCO ZINC000002981125 169846924 /nfs/dbraw/zinc/84/69/24/169846924.db2.gz XTKVSDVIJUVXOA-UHFFFAOYSA-N 1 0 285.340 0.681 50 0 CCAARO CN1CCN(C(=O)CCc2cccc(F)c2)[C@@H](C[NH3+])C1 ZINC000170048581 411731879 /nfs/dbraw/zinc/73/18/79/411731879.db2.gz HDUKSJKHMRNPTO-AWEZNQCLSA-N 1 0 279.359 0.860 50 0 CCAARO O[C@@H]1C[NH2+]C[C@H]1Nc1nnc(-c2ccccc2)s1 ZINC000534668577 411828212 /nfs/dbraw/zinc/82/82/12/411828212.db2.gz QQIOOCULQHEJCR-NXEZZACHSA-N 1 0 262.338 0.950 50 0 CCAARO CC(C)CCNC(=O)C[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000020948256 171282206 /nfs/dbraw/zinc/28/22/06/171282206.db2.gz WFUILVDECJBLBV-NSHDSACASA-N 1 0 255.362 0.346 50 0 CCAARO CN1CC[NH+](C[C@H](O)COCc2ccccc2F)CC1 ZINC000022215486 171375219 /nfs/dbraw/zinc/37/52/19/171375219.db2.gz DCDCICBGUHBQHA-AWEZNQCLSA-N 1 0 282.359 0.951 50 0 CCAARO CN(Cc1ccco1)C(=O)[C@H]([NH3+])CCS(C)(=O)=O ZINC000035702088 172368924 /nfs/dbraw/zinc/36/89/24/172368924.db2.gz DVRTXYOECSZCIB-SNVBAGLBSA-N 1 0 274.342 0.000 50 0 CCAARO CN([C@H]1CC[NH2+]C1)S(=O)(=O)c1ccccc1F ZINC000037539398 173259999 /nfs/dbraw/zinc/25/99/99/173259999.db2.gz WSQDYKNVKKFPNJ-VIFPVBQESA-N 1 0 258.318 0.808 50 0 CCAARO COC(=O)CCCNC(=O)C[N@@H+]1CCCC[C@H]1C ZINC000040466123 174274873 /nfs/dbraw/zinc/27/48/73/174274873.db2.gz ZUXJNDGLXMBSIV-LLVKDONJSA-N 1 0 256.346 0.930 50 0 CCAARO C[C@H](C(=O)N[C@H]1CC[N@@H+]2CCCC[C@H]12)S(C)(=O)=O ZINC000040540980 174322291 /nfs/dbraw/zinc/32/22/91/174322291.db2.gz MKNCEXREFDWOFL-OUAUKWLOSA-N 1 0 274.386 0.163 50 0 CCAARO Cc1cc(NC(=O)NC[C@@H](O)C[NH+]2CCCCC2)n(C)n1 ZINC000043432525 175043677 /nfs/dbraw/zinc/04/36/77/175043677.db2.gz YKDQIQIXMGZSLI-GFCCVEGCSA-N 1 0 295.387 0.697 50 0 CCAARO CC(C)NC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1ccccn1 ZINC000067540511 175777189 /nfs/dbraw/zinc/77/71/89/175777189.db2.gz DBLLUQPKCJPWTO-PWSUYJOCSA-N 1 0 276.340 0.148 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1c(C)nn(C)c1Cl ZINC000067743163 175788447 /nfs/dbraw/zinc/78/84/47/175788447.db2.gz GEQZWGGTSXSKFN-SCZZXKLOSA-N 1 0 285.779 0.030 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)C1CCOCC1 ZINC000067743856 175788449 /nfs/dbraw/zinc/78/84/49/175788449.db2.gz KNBNRQRYTIRWKT-OLZOCXBDSA-N 1 0 297.399 0.210 50 0 CCAARO C[NH+](C)C[C@H]1CN(CCCN2CCCC2=O)CCO1 ZINC000069819002 175856555 /nfs/dbraw/zinc/85/65/55/175856555.db2.gz VJRQYIXLIINLHJ-ZDUSSCGKSA-N 1 0 269.389 0.261 50 0 CCAARO COCc1nnc(C(=O)N2CCC[C@@]3(CC[N@H+](C)C3)C2)o1 ZINC000071614964 176234415 /nfs/dbraw/zinc/23/44/15/176234415.db2.gz YPAWJXAPHKXYRF-AWEZNQCLSA-N 1 0 294.355 0.774 50 0 CCAARO C[NH2+]CC(=O)N1CCNC(=O)[C@@H]1c1cccc(F)c1 ZINC000071748984 176259728 /nfs/dbraw/zinc/25/97/28/176259728.db2.gz BOWLHOHHFBSDQM-LBPRGKRZSA-N 1 0 265.288 0.045 50 0 CCAARO C[NH+](C)CC[C@@H]1CN(c2nc(C(N)=O)cs2)CCO1 ZINC000071771208 176262499 /nfs/dbraw/zinc/26/24/99/176262499.db2.gz UZDQJRGJJMJJIM-SECBINFHSA-N 1 0 284.385 0.399 50 0 CCAARO O=C([O-])CC[NH+]1CCC(CC[NH+]2CCOCC2)CC1 ZINC000071859384 176279389 /nfs/dbraw/zinc/27/93/89/176279389.db2.gz WSRCUPQXMPXWFG-UHFFFAOYSA-N 1 0 270.373 0.895 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(Cc2nccn2C)C[C@@H]1C ZINC000071864549 176281035 /nfs/dbraw/zinc/28/10/35/176281035.db2.gz VVBZQYIWPDMDHL-NWDGAFQWSA-N 1 0 252.362 0.307 50 0 CCAARO CCOCC[N@@H+]1CCN(CCn2cncn2)C[C@@H]1CC ZINC000071864827 176281347 /nfs/dbraw/zinc/28/13/47/176281347.db2.gz VWIICYCITHGUAD-AWEZNQCLSA-N 1 0 281.404 0.711 50 0 CCAARO O=C(C[N@H+]1CCC[C@@H]1CCCO)NCc1ccccn1 ZINC000071904882 176295602 /nfs/dbraw/zinc/29/56/02/176295602.db2.gz UGQNMZJWLGXOAY-CQSZACIVSA-N 1 0 277.368 0.935 50 0 CCAARO CC(C)Cc1cc(C(=O)NC[C@@H]2CC[NH2+]C[C@H]2O)n(C)n1 ZINC000072126414 176320669 /nfs/dbraw/zinc/32/06/69/176320669.db2.gz OKWPDFGUSXJQPQ-SMDDNHRTSA-N 1 0 294.399 0.319 50 0 CCAARO CCc1nccn1CC(=O)N1CCC[C@](O)(C[NH+](C)C)C1 ZINC000072133575 176321654 /nfs/dbraw/zinc/32/16/54/176321654.db2.gz WFRMLMACDZLWRR-HNNXBMFYSA-N 1 0 294.399 0.361 50 0 CCAARO C[NH+](C)C[C@]1(O)CCN(C(=O)c2cnn3ccccc23)C1 ZINC000072140433 176323629 /nfs/dbraw/zinc/32/36/29/176323629.db2.gz OGKVVDACXXXHSX-OAHLLOKOSA-N 1 0 288.351 0.473 50 0 CCAARO C[NH+](C)C[C@]1(O)CCCN(c2ncccc2C(N)=O)CC1 ZINC000072153476 176327724 /nfs/dbraw/zinc/32/77/24/176327724.db2.gz NZBXOYMKMULNJE-HNNXBMFYSA-N 1 0 292.383 0.464 50 0 CCAARO O=C(C[C@@H]1COCC[NH2+]1)NCCN1CCc2ccccc21 ZINC000072157015 176328694 /nfs/dbraw/zinc/32/86/94/176328694.db2.gz BHNGJHSKBISIOI-CQSZACIVSA-N 1 0 289.379 0.544 50 0 CCAARO OC[C@]1(O)CCC[N@H+](Cc2cccc3nonc32)CC1 ZINC000072167122 176331756 /nfs/dbraw/zinc/33/17/56/176331756.db2.gz CBKCNDQYIWCZGS-AWEZNQCLSA-N 1 0 277.324 0.932 50 0 CCAARO C[NH+](C)C[C@@H](O)CNS(=O)(=O)c1ccc2c(c1)CCC2 ZINC000072257226 176351270 /nfs/dbraw/zinc/35/12/70/176351270.db2.gz XFYFBYZYAMFQLT-ZDUSSCGKSA-N 1 0 298.408 0.376 50 0 CCAARO O=C(COc1ccccc1C[NH2+]CCO)N1CCCC1 ZINC000072713006 176425251 /nfs/dbraw/zinc/42/52/51/176425251.db2.gz YWAOEWMGFHFMLW-UHFFFAOYSA-N 1 0 278.352 0.770 50 0 CCAARO COc1ccc(F)cc1C(=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077355880 177256273 /nfs/dbraw/zinc/25/62/73/177256273.db2.gz HQOYAJZZXQZGQB-GHMZBOCLSA-N 1 0 268.288 0.287 50 0 CCAARO Cc1nnnn1CCC[NH+]1CCC2(CC(=O)N(C)C2)CC1 ZINC000077356578 177256283 /nfs/dbraw/zinc/25/62/83/177256283.db2.gz WSODFGQLIPWASP-UHFFFAOYSA-N 1 0 292.387 0.316 50 0 CCAARO O=C(N[C@@H]1CC[NH2+]C[C@H]1O)c1ccc(F)c(F)c1 ZINC000077385857 177261789 /nfs/dbraw/zinc/26/17/89/177261789.db2.gz FUXPFEYLESBARY-GHMZBOCLSA-N 1 0 256.252 0.417 50 0 CCAARO COc1ccc(CNC[C@]2(O)CC[NH2+]C2)c(OC)c1 ZINC000077393390 177262911 /nfs/dbraw/zinc/26/29/11/177262911.db2.gz ZOOGQCUEICILRW-AWEZNQCLSA-N 1 0 266.341 0.518 50 0 CCAARO CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@@]1(O)CC[NH2+]C1 ZINC000077454233 177270367 /nfs/dbraw/zinc/27/03/67/177270367.db2.gz HLTQUAVRXQCZMC-OAHLLOKOSA-N 1 0 288.351 0.079 50 0 CCAARO Cc1cccnc1CN1CCN(C[C@@]2(O)CC[NH2+]C2)CC1 ZINC000077565656 177281266 /nfs/dbraw/zinc/28/12/66/177281266.db2.gz YFAYRWNNIWRIHF-MRXNPFEDSA-N 1 0 290.411 0.232 50 0 CCAARO OC[C@@H]1C[NH2+]CCN1CCc1ccc2c(c1)CCO2 ZINC000685943257 545870762 /nfs/dbraw/zinc/87/07/62/545870762.db2.gz IYBVZRVGFIOZOE-AWEZNQCLSA-N 1 0 262.353 0.430 50 0 CCAARO CCc1nc(S(=O)(=O)N(C)C[C@H]2CC[N@H+](C)C2)c[nH]1 ZINC000070422797 544450277 /nfs/dbraw/zinc/45/02/77/544450277.db2.gz LPSSDURFSRTDTM-JTQLQIEISA-N 1 0 286.401 0.544 50 0 CCAARO CCOCC[N@@H+]1CCC[C@@H]([C@@]2(C)NC(=O)NC2=O)C1 ZINC000084801340 544492812 /nfs/dbraw/zinc/49/28/12/544492812.db2.gz GHTZVIWEPYKAJB-ZWNOBZJWSA-N 1 0 269.345 0.333 50 0 CCAARO C[C@H](C(=O)N1C[C@@H](C)[C@H]([NH+](C)C)C1)N1CCCCC1=O ZINC000089937144 544518514 /nfs/dbraw/zinc/51/85/14/544518514.db2.gz FBBBGIYBYRZBNK-JHJVBQTASA-N 1 0 281.400 0.796 50 0 CCAARO CC(C)n1cncc1CN1CCN2CC[N@H+](C)C[C@H]2C1 ZINC000225326025 276087320 /nfs/dbraw/zinc/08/73/20/276087320.db2.gz HPOTUKFZUDADFC-HNNXBMFYSA-N 1 0 277.416 0.896 50 0 CCAARO CCN1CCO[C@H](C(=O)N2CCC[C@H](C)[C@@H]2C[NH3+])C1 ZINC000156814489 276391430 /nfs/dbraw/zinc/39/14/30/276391430.db2.gz VVCCSTXKOBZSOW-AVGNSLFASA-N 1 0 269.389 0.293 50 0 CCAARO CNc1nc([C@H]2CCC[NH2+]C2)nc2c1CN(C)CC2 ZINC000035605797 277305446 /nfs/dbraw/zinc/30/54/46/277305446.db2.gz FKANRKASGAGNSW-JTQLQIEISA-N 1 0 261.373 0.973 50 0 CCAARO C[C@@H]1CN(C)c2ccccc2CN1C(=O)[C@H]1C[NH2+]CCO1 ZINC000188233612 288109798 /nfs/dbraw/zinc/10/97/98/288109798.db2.gz KIOZMKYCMNLWEG-IUODEOHRSA-N 1 0 289.379 0.842 50 0 CCAARO C[C@H](C[S@@](C)=O)[NH2+]Cc1cnc(N(C)C)n1C ZINC000168787463 279374065 /nfs/dbraw/zinc/37/40/65/279374065.db2.gz JOGFADDMOWEJRF-XLFHBGCDSA-N 1 0 258.391 0.343 50 0 CCAARO C[C@H]1CCCN(C(=O)c2ccc(C(N)=O)cc2)[C@@H]1C[NH3+] ZINC000237713839 279664190 /nfs/dbraw/zinc/66/41/90/279664190.db2.gz OMJVHMZKEPXLRS-GXFFZTMASA-N 1 0 275.352 0.985 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CCO[C@@H]([C@@H]2CCCO2)C1 ZINC000237942122 280084928 /nfs/dbraw/zinc/08/49/28/280084928.db2.gz WEWQJSYRMCYPEE-SDDRHHMPSA-N 1 0 254.330 0.145 50 0 CCAARO Cc1cc(C(=O)N2CCC[C@@H]([NH3+])C2)ccc1S(N)(=O)=O ZINC000158362579 280325950 /nfs/dbraw/zinc/32/59/50/280325950.db2.gz ZXTMORUMPGNRAP-LLVKDONJSA-N 1 0 297.380 0.206 50 0 CCAARO Cc1cc(N2C(=O)C[C@H](SCC[NH3+])C2=O)no1 ZINC000019766153 280539880 /nfs/dbraw/zinc/53/98/80/280539880.db2.gz WPDFWMPJMSQILW-ZETCQYMHSA-N 1 0 255.299 0.307 50 0 CCAARO CN(C(=O)c1ccccc1N1CCOCC1)[C@@H]1CC[NH2+]C1 ZINC000179110301 281886673 /nfs/dbraw/zinc/88/66/73/281886673.db2.gz KCDYBWHPLPMYQX-CYBMUJFWSA-N 1 0 289.379 0.957 50 0 CCAARO CN(C)C(=O)N1CCN(C(=O)[C@@H]2CCCC[C@@]2(C)[NH3+])CC1 ZINC000335937625 281952868 /nfs/dbraw/zinc/95/28/68/281952868.db2.gz SLBKAROGXYLIBN-SWLSCSKDSA-N 1 0 296.415 0.720 50 0 CCAARO CN(C)C(ON1C(=O)[C@@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O)=[N+](C)C ZINC000000154918 282014876 /nfs/dbraw/zinc/01/48/76/282014876.db2.gz GPBNVFDFVXCHMV-CKIJPRSSSA-N 1 0 278.332 0.487 50 0 CCAARO C[C@@H]1COCC[C@@H]1[NH2+]C[C@H]1CCCN1S(C)(=O)=O ZINC000170619058 297139636 /nfs/dbraw/zinc/13/96/36/297139636.db2.gz PIHKDPHREDFUDD-UTUOFQBUSA-N 1 0 276.402 0.425 50 0 CCAARO [NH3+]C12C3[C@H]4[C@@H]1C1[C@@H]2[C@@H]3C4(Br)C12OCCO2 ZINC000004114140 303360130 /nfs/dbraw/zinc/36/01/30/303360130.db2.gz MNHATYKLHPXJQR-KRGMAYKUSA-N 1 0 270.126 0.326 50 0 CCAARO O=C(NCC1(C[NH+]2CCCC2)CC1)c1cncc(=O)[nH]1 ZINC000534587193 328315893 /nfs/dbraw/zinc/31/58/93/328315893.db2.gz SBLIUDTXZARFES-UHFFFAOYSA-N 1 0 276.340 0.376 50 0 CCAARO COc1c(F)cccc1C(=O)NC[C@@H]1CC[NH2+]C[C@H]1O ZINC000534589537 328317334 /nfs/dbraw/zinc/31/73/34/328317334.db2.gz UONYKAHKKHLKKT-JOYOIKCWSA-N 1 0 282.315 0.535 50 0 CCAARO O=C(NCC1(N2CCOCC2)CCCCC1)[C@@H]1C=CC[NH2+]1 ZINC000534646730 328330778 /nfs/dbraw/zinc/33/07/78/328330778.db2.gz GWNMTEBXDNZQBK-AWEZNQCLSA-N 1 0 293.411 0.666 50 0 CCAARO O=C(NCc1nc(Cc2ccccc2)no1)[C@@H]1C=CC[NH2+]1 ZINC000534637807 328334688 /nfs/dbraw/zinc/33/46/88/328334688.db2.gz LYMGYRZPNFUDKS-LBPRGKRZSA-N 1 0 284.319 0.805 50 0 CCAARO Cc1nc[nH]c1C(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534640006 328335385 /nfs/dbraw/zinc/33/53/85/328335385.db2.gz PGLSAQUMPXZGIN-QWRGUYRKSA-N 1 0 264.329 0.311 50 0 CCAARO CCOc1ccnc(N2CCO[C@H](CC[NH3+])C2)n1 ZINC000534641437 328336339 /nfs/dbraw/zinc/33/63/39/328336339.db2.gz PNCPIJCMTKKNQP-SNVBAGLBSA-N 1 0 252.318 0.429 50 0 CCAARO O=C([C@@H]1C=CC[NH2+]1)N1CCC(Oc2cccnc2)CC1 ZINC000534660470 328339355 /nfs/dbraw/zinc/33/93/55/328339355.db2.gz IXMNRVSALCEDOV-AWEZNQCLSA-N 1 0 273.336 0.979 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)c2cc3ncccn3n2)[C@@H](OC)C1 ZINC000534658167 328341385 /nfs/dbraw/zinc/34/13/85/328341385.db2.gz CXROHPCRRCUZEL-RYUDHWBXSA-N 1 0 289.339 0.178 50 0 CCAARO C[C@@H](O)C(=O)NCC1([NH+]2CCN(C)CC2)CCCC1 ZINC000534665468 328345072 /nfs/dbraw/zinc/34/50/72/328345072.db2.gz NJIISJSOWZHANL-GFCCVEGCSA-N 1 0 269.389 0.044 50 0 CCAARO Cc1ncn(C)c1C(=O)N1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000534670166 328346921 /nfs/dbraw/zinc/34/69/21/328346921.db2.gz XZQFPEVESXIEKT-AWEZNQCLSA-N 1 0 262.357 0.944 50 0 CCAARO C[C@@H](O)C[NH2+]CCNCc1ccc2c(c1)OCO2 ZINC000019871954 326857587 /nfs/dbraw/zinc/85/75/87/326857587.db2.gz FZENBSMNBQICHV-SNVBAGLBSA-N 1 0 252.314 0.475 50 0 CCAARO COc1ccc(CCN2C[C@@H](C[NH3+])OCC2=O)cc1 ZINC000011884519 328752818 /nfs/dbraw/zinc/75/28/18/328752818.db2.gz OXIHCHUWGYSWEC-CYBMUJFWSA-N 1 0 264.325 0.424 50 0 CCAARO CSc1cncc(N2CCC[N@H+](CCO)CC2)n1 ZINC000195566574 336056374 /nfs/dbraw/zinc/05/63/74/336056374.db2.gz UYQQQVCGYZTHOC-UHFFFAOYSA-N 1 0 268.386 0.703 50 0 CCAARO C[C@@H]([C@@H]1Cc2ccccc2O1)[N@H+](C)CCNS(C)(=O)=O ZINC000096483393 534031630 /nfs/dbraw/zinc/03/16/30/534031630.db2.gz YDTOZSGHDBOEBB-FZMZJTMJSA-N 1 0 298.408 0.860 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)[C@@]2(C)CCC[NH2+]C2)C1 ZINC000062857255 519700702 /nfs/dbraw/zinc/70/07/02/519700702.db2.gz DICUQULOLIEPIA-JSGCOSHPSA-N 1 0 267.373 0.503 50 0 CCAARO CC(=O)NC[C@@]1(NC(C)=O)CC[N@H+](Cc2ccccc2)C1 ZINC000515238079 534479536 /nfs/dbraw/zinc/47/95/36/534479536.db2.gz KIWSIWHBXBPCIP-INIZCTEOSA-N 1 0 289.379 0.903 50 0 CCAARO [NH3+]C1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000036754705 534567876 /nfs/dbraw/zinc/56/78/76/534567876.db2.gz FCJWVFNQGOAQPP-UHFFFAOYSA-N 1 0 264.354 0.679 50 0 CCAARO CCc1nc(NC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)sc1C ZINC000049184657 522401293 /nfs/dbraw/zinc/40/12/93/522401293.db2.gz HMGNNHHMWHPDPI-APPZFPTMSA-N 1 0 255.343 0.675 50 0 CCAARO CN1CCC(CNC(=O)c2csc(N)n2)([NH+](C)C)CC1 ZINC000584886965 545102435 /nfs/dbraw/zinc/10/24/35/545102435.db2.gz QGDVGBKGSWSSMJ-UHFFFAOYSA-N 1 0 297.428 0.481 50 0 CCAARO C[C@@H]1[C@@H](C)[N@@H+](C)C[C@H](C)N1C(=O)c1ccn(C)n1 ZINC000585090163 545102701 /nfs/dbraw/zinc/10/27/01/545102701.db2.gz WQJMBUNHEJJQLR-HBNTYKKESA-N 1 0 250.346 0.973 50 0 CCAARO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCCC1)c1cccc(=O)[nH]1 ZINC000220016648 534814000 /nfs/dbraw/zinc/81/40/00/534814000.db2.gz AJAIHYBVOVZKKW-STQMWFEESA-N 1 0 291.351 0.358 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CCCN(C(=O)CN2CCCCC2=O)C1 ZINC000156436755 525020543 /nfs/dbraw/zinc/02/05/43/525020543.db2.gz RBQAHGOIYKURDD-NEPJUHHUSA-N 1 0 267.373 0.585 50 0 CCAARO C[C@H](NC(=O)NCC1(O)CC[NH+](C)CC1)c1cnn(C)c1 ZINC000341177486 525060671 /nfs/dbraw/zinc/06/06/71/525060671.db2.gz MMKBXCDDCNWESF-NSHDSACASA-N 1 0 295.387 0.237 50 0 CCAARO [NH3+]C1CC(c2cc(NCCCn3ccnn3)ncn2)C1 ZINC000223742721 527137646 /nfs/dbraw/zinc/13/76/46/527137646.db2.gz KZCLPXITNVJAPF-UHFFFAOYSA-N 1 0 273.344 0.775 50 0 CCAARO Nc1c[nH+]c(N2CCC3(CC2)OCCO3)cc1N ZINC000669382646 545206358 /nfs/dbraw/zinc/20/63/58/545206358.db2.gz JCLBBZZCQNAWQH-UHFFFAOYSA-N 1 0 250.302 0.589 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)CN1CCC(C)CC1 ZINC000670435308 545234773 /nfs/dbraw/zinc/23/47/73/545234773.db2.gz SYGARALCTPKBSM-GJZGRUSLSA-N 1 0 297.443 0.942 50 0 CCAARO CO[C@H]1C[N@H+](Cc2ccc(NC(C)=O)cc2)C[C@@H]1O ZINC000670439084 545235117 /nfs/dbraw/zinc/23/51/17/545235117.db2.gz CVRIBBGHRDISMQ-KBPBESRZSA-N 1 0 264.325 0.837 50 0 CCAARO O=C1OC[C@@H]2C[N@@H+](C3CSCCSC3)CCN12 ZINC000670448477 545235800 /nfs/dbraw/zinc/23/58/00/545235800.db2.gz ADOSHNZNNDMIQF-VIFPVBQESA-N 1 0 274.411 0.971 50 0 CCAARO Cn1c(CO)nnc1C1CC[NH+](CC[C@H]2CCOC2)CC1 ZINC000670452338 545236069 /nfs/dbraw/zinc/23/60/69/545236069.db2.gz UIVKAOWSUPLSCS-LBPRGKRZSA-N 1 0 294.399 0.913 50 0 CCAARO O=C(NC1CC[NH+](CCO)CC1)[C@H]1CC12CCC2 ZINC000670461293 545236679 /nfs/dbraw/zinc/23/66/79/545236679.db2.gz MJQVRRPVFSOZKP-GFCCVEGCSA-N 1 0 252.358 0.750 50 0 CCAARO O=C(NC1CC[NH+](CCO)CC1)[C@@H]1CC12CCC2 ZINC000670461294 545236829 /nfs/dbraw/zinc/23/68/29/545236829.db2.gz MJQVRRPVFSOZKP-LBPRGKRZSA-N 1 0 252.358 0.750 50 0 CCAARO CN1CC2(CC[NH+](C[C@H]3CCCOC3)CC2)OCC1=O ZINC000670468732 545237044 /nfs/dbraw/zinc/23/70/44/545237044.db2.gz JAWHNOWTHOVXSI-CYBMUJFWSA-N 1 0 282.384 0.736 50 0 CCAARO CS(=O)(=O)Nc1ccc([C@H]2CC[NH2+]C[C@H]2N)cc1 ZINC000757207410 581686694 /nfs/dbraw/zinc/68/66/94/581686694.db2.gz AUPCQPNREPPIRI-VXGBXAGGSA-N 1 0 269.370 0.462 50 0 CCAARO CON1CCC(CC(=O)NC[C@H]2CCC[NH2+]2)CC1 ZINC000864091272 617086630 /nfs/dbraw/zinc/08/66/30/617086630.db2.gz AOXHZDKTVGSYMP-GFCCVEGCSA-N 1 0 255.362 0.518 50 0 CCAARO C[C@@H](C(=O)NCCc1nccn1C)[NH+]1CCCC1 ZINC000244794980 630844304 /nfs/dbraw/zinc/84/43/04/630844304.db2.gz QXMVUNMFMHTAJQ-NSHDSACASA-N 1 0 250.346 0.563 50 0 CCAARO O=C(c1cccnc1)N1C[C@@H](CO)C2(C1)CC[NH2+]CC2 ZINC000169751513 635301383 /nfs/dbraw/zinc/30/13/83/635301383.db2.gz JWZPASLFYJRRRI-ZDUSSCGKSA-N 1 0 275.352 0.516 50 0 CCAARO O=C1N(CC2CC2)CCC[C@]1(O)C[N@@H+]1CCCOCC1 ZINC000012048901 639547602 /nfs/dbraw/zinc/54/76/02/639547602.db2.gz VUAVNJLELIJERT-HNNXBMFYSA-N 1 0 282.384 0.472 50 0 CCAARO Cc1nc(C[NH2+][C@@H]2CC=CC[C@H]2C(N)=O)n(C)c1C ZINC000952978677 649614169 /nfs/dbraw/zinc/61/41/69/649614169.db2.gz BOTJXSFFCBQZLU-VXGBXAGGSA-N 1 0 262.357 0.947 50 0 CCAARO Cc1nn(C)c(C)c1C[NH2+]CCN1CCCC[C@@H]1CO ZINC000952974835 649614261 /nfs/dbraw/zinc/61/42/61/649614261.db2.gz CJNNQWCEDUYXBB-CQSZACIVSA-N 1 0 280.416 0.973 50 0 CCAARO O=S(=O)(CC1CCCC1)NC[C@]1(O)CCC[NH2+]C1 ZINC000426399402 812771438 /nfs/dbraw/zinc/77/14/38/812771438.db2.gz KZUKRXDPYWWQSH-LBPRGKRZSA-N 1 0 276.402 0.211 50 0 CCAARO C[C@@H](C(=O)NCCc1ncc[nH]1)[NH+]1CCCCC1 ZINC000426423298 812797476 /nfs/dbraw/zinc/79/74/76/812797476.db2.gz FBOKLBKOJBZREN-NSHDSACASA-N 1 0 250.346 0.943 50 0 CCAARO Cc1nc2c(c(N[C@@H]3CCC(=O)N(C)C3)n1)CC[NH2+]CC2 ZINC000063870581 820267432 /nfs/dbraw/zinc/26/74/32/820267432.db2.gz LQVUIRDENBLJEP-LLVKDONJSA-N 1 0 289.383 0.506 50 0 CCAARO CC[C@H](C(=O)NCC1CC[NH+](C)CC1)N1CCOCC1 ZINC000822554857 821488647 /nfs/dbraw/zinc/48/86/47/821488647.db2.gz YDWGVGPNCFEKLW-CQSZACIVSA-N 1 0 283.416 0.555 50 0 CCAARO CC[NH+]1CCC(CNS(=O)(=O)C(C)C)(N(C)C)CC1 ZINC000823107393 821507234 /nfs/dbraw/zinc/50/72/34/821507234.db2.gz YVSLICVXEGNVJD-UHFFFAOYSA-N 1 0 291.461 0.730 50 0 CCAARO CC[NH+]1CCN(CC(=O)NCCc2scnc2C)CC1 ZINC000823112810 821507912 /nfs/dbraw/zinc/50/79/12/821507912.db2.gz HCYMPEFOCJCASG-UHFFFAOYSA-N 1 0 296.440 0.748 50 0 CCAARO CCS(=O)(=O)NC[C@H](C)[NH2+]C1(C(N)=O)CCCCC1 ZINC000823412876 821518842 /nfs/dbraw/zinc/51/88/42/821518842.db2.gz YZEMEXKQUOOEFQ-JTQLQIEISA-N 1 0 291.417 0.092 50 0 CCAARO Cc1nc(NC[C@@H](O)C[NH+](C)C)nc2c1CCCC2 ZINC000823680458 821529880 /nfs/dbraw/zinc/52/98/80/821529880.db2.gz IBSRXKGJFPRPFF-LLVKDONJSA-N 1 0 264.373 0.998 50 0 CCAARO C[NH+](C)CCC1CCN(c2cc3nncn3c(N)n2)CC1 ZINC000823693086 821531620 /nfs/dbraw/zinc/53/16/20/821531620.db2.gz VTDZXMXLMFVFNX-UHFFFAOYSA-N 1 0 289.387 0.875 50 0 CCAARO COCC[C@H]1CN(CCCS(=O)(=O)N(C)C)CCO1 ZINC000824384098 821628489 /nfs/dbraw/zinc/62/84/89/821628489.db2.gz DOOBLNKZBFIDGK-LBPRGKRZSA-N 1 0 294.417 0.005 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)c2ccc(C)[nH]c2=O)C1 ZINC000824412467 821630781 /nfs/dbraw/zinc/63/07/81/821630781.db2.gz VKSYXQSYAGNDJM-LBPRGKRZSA-N 1 0 293.367 0.794 50 0 CCAARO CO[C@H]1CN(CC(C)(C)[NH+]2CCCCC2)C[C@@H]1O ZINC000824504906 821635649 /nfs/dbraw/zinc/63/56/49/821635649.db2.gz XASQTZHSRXXACD-STQMWFEESA-N 1 0 256.390 0.942 50 0 CCAARO COc1ncc(CN2CCOC[C@H](C[NH+](C)C)C2)cn1 ZINC000824852134 821641410 /nfs/dbraw/zinc/64/14/10/821641410.db2.gz XJWWGPGLAUHAMS-CYBMUJFWSA-N 1 0 280.372 0.495 50 0 CCAARO CN(C)S(=O)(=O)CCC[N@H+](C)CC1(CO)CCCC1 ZINC000828686754 821804851 /nfs/dbraw/zinc/80/48/51/821804851.db2.gz NPTCJOBTMDFKRH-UHFFFAOYSA-N 1 0 292.445 0.752 50 0 CCAARO O=C(NCCC[N@H+]1CCC[C@@H](CO)C1)c1cccc(=O)[nH]1 ZINC000828711212 821812968 /nfs/dbraw/zinc/81/29/68/821812968.db2.gz RDKJYRZOJJKNGR-GFCCVEGCSA-N 1 0 293.367 0.611 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)c1cccc(=O)[nH]1 ZINC000828928336 821850861 /nfs/dbraw/zinc/85/08/61/821850861.db2.gz GYRYHEPGIDGARO-UHFFFAOYSA-N 1 0 272.308 0.754 50 0 CCAARO O=c1[nH]c([C@H](O)c2ccccc2)nc2c1CC[NH2+]CC2 ZINC000065373579 822204098 /nfs/dbraw/zinc/20/40/98/822204098.db2.gz SWDODSMDFRZMTQ-CYBMUJFWSA-N 1 0 271.320 0.540 50 0 CCAARO C[C@H](Cc1cnccn1)[NH2+]CC(=O)Nc1cnccn1 ZINC000065396410 822228527 /nfs/dbraw/zinc/22/85/27/822228527.db2.gz MIGNHNHJBMOQBY-SNVBAGLBSA-N 1 0 272.312 0.426 50 0 CCAARO CC(C)[NH+]1CCN(c2cc(C(N)=O)nc(Cl)n2)CC1 ZINC000585132865 839618166 /nfs/dbraw/zinc/61/81/66/839618166.db2.gz BNPCOKJNJRWBAM-UHFFFAOYSA-N 1 0 283.763 0.759 50 0 CCAARO [NH3+]CC[C@H]1CN(C(=O)/C=C/c2cc(CO)cs2)CCO1 ZINC000952868124 841571680 /nfs/dbraw/zinc/57/16/80/841571680.db2.gz ZDAUKLPACDHGHM-ISUDXETCSA-N 1 0 296.392 0.830 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1nc2ccccc2[nH]1 ZINC000067965144 852512205 /nfs/dbraw/zinc/51/22/05/852512205.db2.gz VIXDLYZIXBCTPA-SKDRFNHKSA-N 1 0 273.340 0.211 50 0 CCAARO NC(=O)c1cncc(-c2cccc3c2O[C@@H](C[NH3+])C3)n1 ZINC000067804730 853867211 /nfs/dbraw/zinc/86/72/11/853867211.db2.gz RWBDMWVBBIQJIN-SECBINFHSA-N 1 0 270.292 0.505 50 0 CCAARO CN(C)C(=O)C[NH2+][C@@H](CNC(=O)OC(C)(C)C)C1CC1 ZINC000185229215 230395825 /nfs/dbraw/zinc/39/58/25/230395825.db2.gz QWXZTFNBSJOHOF-NSHDSACASA-N 1 0 285.388 0.968 50 0 CCAARO C[NH+](C)[C@@H]1CCC[C@H]1NC(=O)c1ccc(C(N)=O)cc1 ZINC000408514241 230402661 /nfs/dbraw/zinc/40/26/61/230402661.db2.gz VVQNNJHMLFUKFS-CHWSQXEVSA-N 1 0 275.352 0.998 50 0 CCAARO CC(C)(C)c1nnc(N2C[C@H]([NH3+])[C@@H](CCO)C2)o1 ZINC000095376848 349604855 /nfs/dbraw/zinc/60/48/55/349604855.db2.gz XNMHECDMOBMMDW-IUCAKERBSA-N 1 0 254.334 0.513 50 0 CCAARO Cc1ncc(C(=O)N2C[C@@H](C(C)C)[C@H]([NH+](C)C)C2)c(=O)[nH]1 ZINC000095368346 349604267 /nfs/dbraw/zinc/60/42/67/349604267.db2.gz YKOLSVHPKIZLNF-QWHCGFSZSA-N 1 0 292.383 0.737 50 0 CCAARO COCC[N@@H+]1CC[C@H](c2nc3c([nH]2)C(=O)NCCC3)C1 ZINC000095383222 349605920 /nfs/dbraw/zinc/60/59/20/349605920.db2.gz WSSLMTXRAOEMII-JTQLQIEISA-N 1 0 278.356 0.521 50 0 CCAARO NC(=O)c1ccc(C[N@@H+]2CCC[C@H]2CS(N)(=O)=O)cc1 ZINC000095397121 349607152 /nfs/dbraw/zinc/60/71/52/349607152.db2.gz IAXQELUOKPBORH-LBPRGKRZSA-N 1 0 297.380 0.038 50 0 CCAARO CCO[C@H]1C[C@@H](O)C12CC[NH+](CC(=O)N1CCCC1)CC2 ZINC000095401046 349608053 /nfs/dbraw/zinc/60/80/53/349608053.db2.gz XTUFVNGNBUDOPI-KGLIPLIRSA-N 1 0 296.411 0.861 50 0 CCAARO CNC(=O)NC(=O)[C@H](C)[NH+]1CCC(c2cn[nH]c2)CC1 ZINC000097203201 349633970 /nfs/dbraw/zinc/63/39/70/349633970.db2.gz CHHOFPYWALNMGZ-VIFPVBQESA-N 1 0 279.344 0.433 50 0 CCAARO CCOc1cccc(N2CCN(C(=O)[C@@H](C)[NH3+])CC2)n1 ZINC000097234179 349635588 /nfs/dbraw/zinc/63/55/88/349635588.db2.gz XXMJLBKYFSVKPX-LLVKDONJSA-N 1 0 278.356 0.476 50 0 CCAARO O=C(NC[C@H]1C[NH2+]C[C@H]1O)OCc1ccccc1 ZINC000097759074 349647626 /nfs/dbraw/zinc/64/76/26/349647626.db2.gz GMRSODJBNMSXGR-VXGBXAGGSA-N 1 0 250.298 0.493 50 0 CCAARO O=C(NCC[C@@H]1CCC[NH2+]1)c1ccc(-n2cnnc2)nc1 ZINC000097797745 349648966 /nfs/dbraw/zinc/64/89/66/349648966.db2.gz AAQKLHDQWWCONG-LBPRGKRZSA-N 1 0 286.339 0.534 50 0 CCAARO CC(C)c1ccc(C(=O)NC[C@H](C)[NH3+])c(=O)n1C ZINC000097823662 349649292 /nfs/dbraw/zinc/64/92/92/349649292.db2.gz UKYIKMITVSVLFR-VIFPVBQESA-N 1 0 251.330 0.586 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CN(C)Cc2c[nH]cn2)C1 ZINC000097660668 349645298 /nfs/dbraw/zinc/64/52/98/349645298.db2.gz HONKROSZMFAQMX-LBPRGKRZSA-N 1 0 252.362 0.810 50 0 CCAARO CN1C(=O)N[C@](C)([C@@H]2CCC[N@H+](C[C@H]3CCOC3)C2)C1=O ZINC000107059245 349736059 /nfs/dbraw/zinc/73/60/59/349736059.db2.gz JSSKWEWUYMVJIB-LALPHHSUSA-N 1 0 295.383 0.675 50 0 CCAARO C[C@@H]1C[N@H+](C)C[C@H]1NS(=O)(=O)C[C@@H]1CCCO1 ZINC000107058894 349736083 /nfs/dbraw/zinc/73/60/83/349736083.db2.gz LYXHBDPRJJFASX-OUAUKWLOSA-N 1 0 262.375 0.035 50 0 CCAARO COC(=O)CC[N@@H+]1CCN(c2nccc(C)n2)[C@H](C)C1 ZINC000108329082 349745458 /nfs/dbraw/zinc/74/54/58/349745458.db2.gz KMVSZIYIWNRAQT-GFCCVEGCSA-N 1 0 278.356 0.859 50 0 CCAARO Cc1nn(CCO)c(C)c1C[NH2+]CC(=O)NC(C)(C)C ZINC000097159954 185551070 /nfs/dbraw/zinc/55/10/70/185551070.db2.gz PDUFABSVGXICPR-UHFFFAOYSA-N 1 0 282.388 0.497 50 0 CCAARO COCC[NH+]1CCC(NC(=O)c2ccccn2)CC1 ZINC000085468022 179073672 /nfs/dbraw/zinc/07/36/72/179073672.db2.gz WOWCBHCHGGJPOK-UHFFFAOYSA-N 1 0 263.341 0.922 50 0 CCAARO CC(C)[C@](O)(C(=O)OC[C@@H]1CC[N@@H+]2CCC[C@@H]12)[C@H](C)O ZINC000000113464 347938983 /nfs/dbraw/zinc/93/89/83/347938983.db2.gz BWQSLRZZOVFVHJ-PWNZVWSESA-N 1 0 285.384 0.782 50 0 CCAARO CC(C)C[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000001605748 347958069 /nfs/dbraw/zinc/95/80/69/347958069.db2.gz HVNQCDIUFGAINF-STQMWFEESA-N 1 0 277.368 0.573 50 0 in-vivo CCAARO Cc1cccc(OC[C@@H](O)C[NH+]2CCC(C(N)=O)CC2)c1 ZINC000002660996 347970443 /nfs/dbraw/zinc/97/04/43/347970443.db2.gz NGZMKLSESVNSAB-AWEZNQCLSA-N 1 0 292.379 0.932 50 0 CCAARO C[C@H](NC(=O)C(=O)NCC1CC[NH2+]CC1)c1ccccc1 ZINC000002964881 347976157 /nfs/dbraw/zinc/97/61/57/347976157.db2.gz ZEINNSPTXZTQGP-LBPRGKRZSA-N 1 0 289.379 0.980 50 0 CCAARO NC(=O)c1c2c(sc1NC(=O)N1CC[NH2+]CC1)CCC2 ZINC000013625311 348027995 /nfs/dbraw/zinc/02/79/95/348027995.db2.gz ITZFDDLIVGGUID-UHFFFAOYSA-N 1 0 294.380 0.773 50 0 CCAARO COc1ccc(NC(=O)C(=O)NCC[NH+](C)C)cc1 ZINC000004583562 347998385 /nfs/dbraw/zinc/99/83/85/347998385.db2.gz ZUPWAYRRZACSJP-UHFFFAOYSA-N 1 0 265.313 0.312 50 0 CCAARO Cc1cc(C(=O)N2CCO[C@H](CC[NH+](C)C)C2)[nH]n1 ZINC000019939640 348075184 /nfs/dbraw/zinc/07/51/84/348075184.db2.gz PGHBZDQSFINQOE-LLVKDONJSA-N 1 0 266.345 0.511 50 0 CCAARO C[C@@H](CNC(=O)CN1C(=O)CC[C@H]1C)[NH+]1CCCCC1 ZINC000027734456 348102369 /nfs/dbraw/zinc/10/23/69/348102369.db2.gz QAZLCMKWZYNMJX-OLZOCXBDSA-N 1 0 281.400 0.988 50 0 CCAARO O=C(CN1CC[NH2+]CC1)NC[C@H]1Cc2ccccc2O1 ZINC000038010038 348222810 /nfs/dbraw/zinc/22/28/10/348222810.db2.gz FDANNSYYXHJSHZ-CYBMUJFWSA-N 1 0 275.352 0.012 50 0 CCAARO CC[C@H]([NH3+])C(=O)N1CCN(c2ccccc2O)CC1 ZINC000037797792 348204787 /nfs/dbraw/zinc/20/47/87/348204787.db2.gz ZSRUQTACYYKNEI-NSHDSACASA-N 1 0 263.341 0.778 50 0 CCAARO O=C([C@H]1C[C@@H](O)C[NH2+]1)N1CCN(Cc2cccs2)CC1 ZINC000037800867 348205637 /nfs/dbraw/zinc/20/56/37/348205637.db2.gz HBWPNZVPYXZKCH-DGCLKSJQSA-N 1 0 295.408 0.115 50 0 CCAARO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCO[C@H](c2ccc(F)cc2)C1 ZINC000037818768 348210269 /nfs/dbraw/zinc/21/02/69/348210269.db2.gz IFOLYWLOEJABIY-IHRRRGAJSA-N 1 0 294.326 0.448 50 0 CCAARO C[NH+]1CCN(c2ncnc3c2cnn3-c2ccccn2)CC1 ZINC000041529276 348255895 /nfs/dbraw/zinc/25/58/95/348255895.db2.gz KMGDKGMJFSVDRL-UHFFFAOYSA-N 1 0 295.350 0.962 50 0 CCAARO C[NH+]1CCN(CCn2cnc3cc(F)ccc3c2=O)CC1 ZINC000043131275 348305031 /nfs/dbraw/zinc/30/50/31/348305031.db2.gz GOHJXNPBWNDQFK-UHFFFAOYSA-N 1 0 290.342 0.783 50 0 CCAARO [NH3+]C[C@@H]1CCN(C(=O)c2cccc3c2OCCO3)C1 ZINC000050245791 348471931 /nfs/dbraw/zinc/47/19/31/348471931.db2.gz HWEYBAMKIQPCSJ-JTQLQIEISA-N 1 0 262.309 0.879 50 0 CCAARO [NH3+]C[C@H]1CCN(S(=O)(=O)c2cc(F)ccc2F)C1 ZINC000050246473 348472008 /nfs/dbraw/zinc/47/20/08/348472008.db2.gz LJPWIPDQEYNDNT-MRVPVSSYSA-N 1 0 276.308 0.934 50 0 CCAARO [NH3+]C[C@H](Cc1cccc(F)c1)C(=O)N1CCOCC1 ZINC000050305034 348474353 /nfs/dbraw/zinc/47/43/53/348474353.db2.gz KWMBXSLKWNOKCB-LBPRGKRZSA-N 1 0 266.316 0.802 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)NC[C@H]1CCC[NH2+]1 ZINC000053254548 348523951 /nfs/dbraw/zinc/52/39/51/348523951.db2.gz FGVCJOOANJNYSJ-SNVBAGLBSA-N 1 0 272.374 0.067 50 0 CCAARO O=C(N[C@@H]1CC[N@@H+](C2CC2)C1)c1ccc(-n2cnnn2)cc1 ZINC000057553048 348611461 /nfs/dbraw/zinc/61/14/61/348611461.db2.gz GNURANMLTXLWIT-GFCCVEGCSA-N 1 0 298.350 0.629 50 0 CCAARO C[C@@H](CNC(=O)c1nccnc1N)[N@@H+]1CCC[C@@H](C)C1 ZINC000057309678 348606936 /nfs/dbraw/zinc/60/69/36/348606936.db2.gz WITCSNBIPQVPPR-MNOVXSKESA-N 1 0 277.372 0.909 50 0 CCAARO Cc1ccc(C)c([C@@H](C)[NH2+]CC(=O)N2CCNC(=O)C2)c1 ZINC000057591389 348612404 /nfs/dbraw/zinc/61/24/04/348612404.db2.gz DVQFHMOBRHLQRL-CYBMUJFWSA-N 1 0 289.379 0.912 50 0 CCAARO Cc1nnc(NC(=O)NC[C@H]2C[N@@H+]3CCC[C@@H]3CO2)s1 ZINC000058195735 348622702 /nfs/dbraw/zinc/62/27/02/348622702.db2.gz DIGSFBBZWDVKBF-ZJUUUORDSA-N 1 0 297.384 0.831 50 0 CCAARO Cc1nn(C)c(N(C)C)c1C[NH2+]CCNc1ncccn1 ZINC000058421749 348627517 /nfs/dbraw/zinc/62/75/17/348627517.db2.gz FPKNIVRANCYZNX-UHFFFAOYSA-N 1 0 289.387 0.786 50 0 CCAARO O[C@@H](Cn1cccn1)CN1CCC[C@H]([NH+]2CCCC2)C1 ZINC000058439202 348627662 /nfs/dbraw/zinc/62/76/62/348627662.db2.gz SBCLQXRLNRJEJJ-LSDHHAIUSA-N 1 0 278.400 0.804 50 0 CCAARO CC(=O)N1CCC([N@H+](C)C[C@@H]2CCCN(CCO)C2)CC1 ZINC000065409303 348714450 /nfs/dbraw/zinc/71/44/50/348714450.db2.gz BAXPOTXNADESQM-HNNXBMFYSA-N 1 0 297.443 0.633 50 0 CCAARO COc1cc(NCC[N@@H+]2CCCC[C@@H]2CO)ncn1 ZINC000065496433 348719811 /nfs/dbraw/zinc/71/98/11/348719811.db2.gz YZDKMYLRJFLAMQ-LLVKDONJSA-N 1 0 266.345 0.744 50 0 CCAARO CS(=O)(=O)N[C@@H]1CCC[N@H+](CCc2ccncc2)C1 ZINC000065611188 348724143 /nfs/dbraw/zinc/72/41/43/348724143.db2.gz RMGIDLLVLDNYDG-CYBMUJFWSA-N 1 0 283.397 0.638 50 0 CCAARO Cc1nc(C(=O)NCCN2CC[NH+](C)CC2)c(C)o1 ZINC000065293422 348709519 /nfs/dbraw/zinc/70/95/19/348709519.db2.gz UYUHYZFXHGETDE-UHFFFAOYSA-N 1 0 266.345 0.269 50 0 CCAARO CCOC(=O)CCNC(=O)[C@H]1CCCCC[N@@H+]1C ZINC000065370303 348712019 /nfs/dbraw/zinc/71/20/19/348712019.db2.gz IOSJJLNDZYVZNX-LLVKDONJSA-N 1 0 256.346 0.930 50 0 CCAARO O=S(=O)(CC(F)(F)F)N1CCC2(C1)CC[NH2+]CC2 ZINC000067714743 348782101 /nfs/dbraw/zinc/78/21/01/348782101.db2.gz STPMQHKRUTUXDU-UHFFFAOYSA-N 1 0 286.319 0.954 50 0 CCAARO C[N@@H+]1CCCNC(=O)C12CCN(Cc1c[nH]cn1)CC2 ZINC000067855306 348787294 /nfs/dbraw/zinc/78/72/94/348787294.db2.gz YWHGLHBRVDKNJQ-UHFFFAOYSA-N 1 0 277.372 0.196 50 0 CCAARO CN1CCO[C@H](C[NH2+]Cc2cccc3c2OCO3)C1 ZINC000069351396 348841875 /nfs/dbraw/zinc/84/18/75/348841875.db2.gz IFUMRHVQIXQVPT-GFCCVEGCSA-N 1 0 264.325 0.836 50 0 CCAARO CCN1CCN(C(=O)[C@H](C)[NH2+][C@@H](C)Cn2cccn2)CC1 ZINC000069443342 348845914 /nfs/dbraw/zinc/84/59/14/348845914.db2.gz DQVJJMAKXBWVBF-KBPBESRZSA-N 1 0 293.415 0.414 50 0 CCAARO C[N@H+](CC(=O)N1CCC(Nc2cccnn2)CC1)C1CC1 ZINC000069655543 348856578 /nfs/dbraw/zinc/85/65/78/348856578.db2.gz FNCTVRGLRCJTOA-UHFFFAOYSA-N 1 0 289.383 0.974 50 0 CCAARO CNC(=O)NC(=O)CN1CCC[C@H]([NH+]2CCCCCC2)C1 ZINC000069980454 348868970 /nfs/dbraw/zinc/86/89/70/348868970.db2.gz GKBBFBSJXUIHGA-ZDUSSCGKSA-N 1 0 296.415 0.782 50 0 CCAARO CO[C@H]1CN(C(=O)CCc2cccnc2)CC[C@H]1[NH3+] ZINC000071775634 348911193 /nfs/dbraw/zinc/91/11/93/348911193.db2.gz XYVCHGHVPWGBKW-OLZOCXBDSA-N 1 0 263.341 0.589 50 0 CCAARO CSC[C@@H]1CC[N@H+](CCCNS(C)(=O)=O)C1 ZINC000072292492 348919953 /nfs/dbraw/zinc/91/99/53/348919953.db2.gz NNTVLQFLJDHCHB-SNVBAGLBSA-N 1 0 266.432 0.611 50 0 CCAARO COC(=O)[C@@H]1C[C@@H](O)[C@@H](N2CC[NH+](C3CCCC3)CC2)C1 ZINC000072309084 348921119 /nfs/dbraw/zinc/92/11/19/348921119.db2.gz DWELKPCBKRXBBK-AEGPPILISA-N 1 0 296.411 0.859 50 0 CCAARO c1ccc(C[NH2+]C[C@H]([C@@H]2CCOC2)N2CCOCC2)nc1 ZINC000075763644 349050440 /nfs/dbraw/zinc/05/04/40/349050440.db2.gz KWWFMSCQBPXVKL-GDBMZVCRSA-N 1 0 291.395 0.909 50 0 CCAARO C[C@H]([NH2+]CCCS(N)(=O)=O)[C@H](C)n1cccn1 ZINC000078789647 349153244 /nfs/dbraw/zinc/15/32/44/349153244.db2.gz BLKGFFWQBGQNPE-UWVGGRQHSA-N 1 0 260.363 0.101 50 0 CCAARO CCCn1nc(C(=O)N2C[C@H]([NH+](C)C)[C@@H](C)C2)ccc1=O ZINC000078895563 349158782 /nfs/dbraw/zinc/15/87/82/349158782.db2.gz YMOUOLAQYZTLKQ-AAEUAGOBSA-N 1 0 292.383 0.675 50 0 CCAARO Cc1nc(C[NH2+][C@@H]2CCOC3(CCOCC3)C2)cc(=O)[nH]1 ZINC000082160669 349291874 /nfs/dbraw/zinc/29/18/74/349291874.db2.gz FEPPZXUQDFHKQC-GFCCVEGCSA-N 1 0 293.367 0.896 50 0 CCAARO CC(C)[C@@H](CNC(=O)N[C@@H](C)c1nncn1C)[NH+](C)C ZINC000089791350 179866677 /nfs/dbraw/zinc/86/66/77/179866677.db2.gz FLHFVFGLLOSFSC-WDEREUQCSA-N 1 0 282.392 0.762 50 0 CCAARO [NH3+]CCn1cc(C(=O)NCc2ccccc2F)nn1 ZINC000089698295 349401151 /nfs/dbraw/zinc/40/11/51/349401151.db2.gz DLIGTCIVPCQGNR-UHFFFAOYSA-N 1 0 263.276 0.306 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CN(c2nccs2)C[C@@H]1CO ZINC000091585631 180199461 /nfs/dbraw/zinc/19/94/61/180199461.db2.gz SLIYLXDDZJILOH-VXGBXAGGSA-N 1 0 285.413 0.766 50 0 CCAARO O=c1cc(C[NH+](CCO)CCO)[nH]c2c(F)cccc12 ZINC000091620375 180208804 /nfs/dbraw/zinc/20/88/04/180208804.db2.gz LOHJAROWCRENFI-UHFFFAOYSA-N 1 0 280.299 0.454 50 0 CCAARO CN1CCO[C@@H](C[NH2+]Cc2c[nH]nc2-c2cccnc2)C1 ZINC000105471319 186059381 /nfs/dbraw/zinc/05/93/81/186059381.db2.gz VNBZKXMHJNDOEM-AWEZNQCLSA-N 1 0 287.367 0.892 50 0 CCAARO Cc1nnc(CCNC(=O)[C@H]2CCC[N@@H+](C(C)C)C2)[nH]1 ZINC000091848754 180270852 /nfs/dbraw/zinc/27/08/52/180270852.db2.gz JOWKWTKYEKBBQO-LBPRGKRZSA-N 1 0 279.388 0.892 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2cc(C(N)=O)cs2)C1 ZINC000133989557 350350552 /nfs/dbraw/zinc/35/05/52/350350552.db2.gz IQUHPFFOHQYACW-VIFPVBQESA-N 1 0 267.354 0.671 50 0 CCAARO CSCC(=O)N1CC[N@H+](C)[C@@]2(C1)CCNC(=O)CC2 ZINC000092022736 180307426 /nfs/dbraw/zinc/30/74/26/180307426.db2.gz QVSYVMQCWXBIGI-CYBMUJFWSA-N 1 0 285.413 0.162 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)[C@@]2(C)CCCC[NH2+]2)C1 ZINC000136165660 350416548 /nfs/dbraw/zinc/41/65/48/350416548.db2.gz WIIUUQUUIRNULX-GXTWGEPZSA-N 1 0 267.373 0.646 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]C[C@H](O)CN1C[C@@H](C)O[C@H](C)C1 ZINC000106666490 186131019 /nfs/dbraw/zinc/13/10/19/186131019.db2.gz OMFURVZQMZMTDF-TUVASFSCSA-N 1 0 296.415 0.331 50 0 CCAARO CN(c1cc(N(C)[C@H]2CCOC2)ncn1)[C@H]1CCOC1 ZINC000108334996 186213413 /nfs/dbraw/zinc/21/34/13/186213413.db2.gz ZJDGKEAEOUYBJZ-RYUDHWBXSA-N 1 0 278.356 0.927 50 0 CCAARO C[C@@H]1CN(C[C@@H](O)C[N@H+](C)CC2CC2)C[C@@H](C)O1 ZINC000108067897 186202681 /nfs/dbraw/zinc/20/26/81/186202681.db2.gz DWZGBLBDLIMKTI-BZPMIXESSA-N 1 0 256.390 0.798 50 0 CCAARO C[C@H]([NH3+])[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 ZINC000109040363 186240643 /nfs/dbraw/zinc/24/06/43/186240643.db2.gz JCVQFTKZKFQDTJ-UWVGGRQHSA-N 1 0 272.374 0.168 50 0 CCAARO CNC(=O)[C@@H]1CCCN(C(=O)[C@H](C[NH3+])c2ccccc2)C1 ZINC000178551254 351234685 /nfs/dbraw/zinc/23/46/85/351234685.db2.gz GGHRBSZWNLRECH-ZIAGYGMSSA-N 1 0 289.379 0.714 50 0 CCAARO Cc1c(C(=O)N(C)[C@H](C)C[NH3+])cccc1N1CCNC1=O ZINC000179186245 351260931 /nfs/dbraw/zinc/26/09/31/351260931.db2.gz LNDQBMYSKALINC-SNVBAGLBSA-N 1 0 290.367 0.944 50 0 CCAARO CO[C@@H]1C[NH2+][C@@H](C(=O)N2CC[C@@H]3OCCC[C@H]3C2)C1 ZINC000189297949 351666187 /nfs/dbraw/zinc/66/61/87/351666187.db2.gz SJJBDRRHQOUVSB-RVMXOQNASA-N 1 0 268.357 0.391 50 0 CCAARO Cc1nnnn1C[C@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000193416123 351827872 /nfs/dbraw/zinc/82/78/72/351827872.db2.gz NOGKGPSBFMQPCU-CQSZACIVSA-N 1 0 273.340 0.401 50 0 CCAARO COCCN(Cc1ccncc1)C(=O)C[C@H]1C[NH2+]CCO1 ZINC000215907801 351938548 /nfs/dbraw/zinc/93/85/48/351938548.db2.gz BYUINTNIZIJBSS-AWEZNQCLSA-N 1 0 293.367 0.435 50 0 CCAARO CN(C)c1ncc(C[N@@H+]2CCCC[C@H]2CO)cn1 ZINC000216338730 351941452 /nfs/dbraw/zinc/94/14/52/351941452.db2.gz GVRRANCFYUFVES-LBPRGKRZSA-N 1 0 250.346 0.889 50 0 CCAARO CNC(=O)[C@@H]1CCCCN1Cc1nccn1CCOC ZINC000216333243 351941507 /nfs/dbraw/zinc/94/15/07/351941507.db2.gz MEZLMPIKVTUUCU-LBPRGKRZSA-N 1 0 280.372 0.630 50 0 CCAARO CCS(=O)(=O)NCC1CC[NH+](C2CCOCC2)CC1 ZINC000225563948 352009247 /nfs/dbraw/zinc/00/92/47/352009247.db2.gz RRDWYRIHAVWWGY-UHFFFAOYSA-N 1 0 290.429 0.817 50 0 CCAARO COC[C@@H](NC(=O)C[NH+]1CCCC1)c1ccccn1 ZINC000219179527 351965235 /nfs/dbraw/zinc/96/52/35/351965235.db2.gz CRPHNJPXJXENGS-CYBMUJFWSA-N 1 0 263.341 0.981 50 0 CCAARO COC[C@H](NC(=O)C[NH+]1CCCC1)c1ccccn1 ZINC000219179628 351965821 /nfs/dbraw/zinc/96/58/21/351965821.db2.gz CRPHNJPXJXENGS-ZDUSSCGKSA-N 1 0 263.341 0.981 50 0 CCAARO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCCC1)c1ccc(=O)[nH]c1 ZINC000219469893 351968499 /nfs/dbraw/zinc/96/84/99/351968499.db2.gz WQVHICIDXDUGLF-STQMWFEESA-N 1 0 291.351 0.358 50 0 CCAARO Nc1nc(NCC2(CO)CC2)cc(C2CC([NH3+])C2)n1 ZINC000220714117 351974675 /nfs/dbraw/zinc/97/46/75/351974675.db2.gz FAWZXIWXUMULHE-UHFFFAOYSA-N 1 0 263.345 0.448 50 0 CCAARO C[C@@H](C(=O)NC(C)(C)C)N1CCC[C@@H](S(N)(=O)=O)C1 ZINC000222081599 351981277 /nfs/dbraw/zinc/98/12/77/351981277.db2.gz JZJCYSVYJWPTRI-VHSXEESVSA-N 1 0 291.417 0.043 50 0 CCAARO CCc1nccn1CCNC(=O)C[NH+]1CCCC1 ZINC000223500588 351987748 /nfs/dbraw/zinc/98/77/48/351987748.db2.gz LOWHNRHFGBWRJN-UHFFFAOYSA-N 1 0 250.346 0.658 50 0 CCAARO C[C@@H](NC(=O)C[N@@H+](C[C@H](C)O)[C@@H](C)CO)c1ccco1 ZINC000225405492 352003632 /nfs/dbraw/zinc/00/36/32/352003632.db2.gz FDUULUGABCXUBQ-SDDRHHMPSA-N 1 0 284.356 0.520 50 0 CCAARO Cc1ccccc1C[C@H](C)NC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000225406059 352003898 /nfs/dbraw/zinc/00/38/98/352003898.db2.gz MDDQXSPSXYZJQL-YUTCNCBUSA-N 1 0 262.353 0.765 50 0 CCAARO COC(=O)CSCCNC(=O)[C@H]1CCCCC[C@H]1[NH3+] ZINC000225437211 352004533 /nfs/dbraw/zinc/00/45/33/352004533.db2.gz JJDAFLGYHMPRHW-WDEREUQCSA-N 1 0 288.413 0.916 50 0 CCAARO COC[C@H](O)CN(C)c1cc(N2CCCC2)ncn1 ZINC000225477163 352006082 /nfs/dbraw/zinc/00/60/82/352006082.db2.gz AABXBKMPSPQJDN-LLVKDONJSA-N 1 0 266.345 0.520 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000227727000 352058459 /nfs/dbraw/zinc/05/84/59/352058459.db2.gz CCEOHBAZAYVOCH-TUAOUCFPSA-N 1 0 291.417 0.024 50 0 CCAARO O=C(NCCc1ccc(Cl)s1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000226318564 352022770 /nfs/dbraw/zinc/02/27/70/352022770.db2.gz XCNAAYBMIUBPIY-CBAPKCEASA-N 1 0 274.773 0.783 50 0 CCAARO CC(C)(C)c1csc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)n1 ZINC000236624565 352201324 /nfs/dbraw/zinc/20/13/24/352201324.db2.gz UDMDSLSWRJDNRD-DTWKUNHWSA-N 1 0 283.397 0.780 50 0 CCAARO C[C@H]([NH3+])C(=O)N1CCN(c2ncccc2Cl)CC1 ZINC000237397734 352263232 /nfs/dbraw/zinc/26/32/32/352263232.db2.gz XXVCVQDGSWJLMP-VIFPVBQESA-N 1 0 268.748 0.731 50 0 CCAARO CN(Cc1ncc(Cl)n1C)C(=O)[C@@H]1CCC[NH2+]1 ZINC000237196232 352251140 /nfs/dbraw/zinc/25/11/40/352251140.db2.gz PRNIGFLMEXRREF-QMMMGPOBSA-N 1 0 256.737 0.784 50 0 CCAARO O=C(NC1CC[NH+](C[C@@H]2CCCO2)CC1)c1cnc[nH]1 ZINC000244899828 352315212 /nfs/dbraw/zinc/31/52/12/352315212.db2.gz ZREBNBBZYXOAMV-LBPRGKRZSA-N 1 0 278.356 0.783 50 0 CCAARO O=C(NCCCc1nnc2ccccn21)[C@@H]1CCC[NH2+]1 ZINC000238070527 352296754 /nfs/dbraw/zinc/29/67/54/352296754.db2.gz BMJMCUUEKGGOFW-NSHDSACASA-N 1 0 273.340 0.530 50 0 CCAARO CCc1nccn1CCN1CCO[C@H](CC[NH3+])C1 ZINC000243893552 352308404 /nfs/dbraw/zinc/30/84/04/352308404.db2.gz ASAPWMIHMJNPBY-GFCCVEGCSA-N 1 0 252.362 0.495 50 0 CCAARO C[C@H](Cc1ccccn1)[N@H+](C)CC(=O)N1CCOCC1 ZINC000244873230 352314153 /nfs/dbraw/zinc/31/41/53/352314153.db2.gz WMGYYUOXTHQJCK-CYBMUJFWSA-N 1 0 277.368 0.803 50 0 CCAARO C[C@H](CNC(=O)[C@H]1CCCO1)N1C[C@@H](C)O[C@H](C)C1 ZINC000247984778 352429190 /nfs/dbraw/zinc/42/91/90/352429190.db2.gz IJUMMMLZFSZDTC-FDYHWXHSSA-N 1 0 270.373 0.779 50 0 CCAARO COc1ncccc1C(=O)N1C[C@@H]2CC[C@H]([NH3+])[C@H]2C1 ZINC000248617305 352448643 /nfs/dbraw/zinc/44/86/43/352448643.db2.gz MDNRHCOBIWDHSO-DLOVCJGASA-N 1 0 261.325 0.900 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CCCCCCNC(=O)CC1 ZINC000257177447 352548271 /nfs/dbraw/zinc/54/82/71/352548271.db2.gz BCTZORDRKGKKIB-LBPRGKRZSA-N 1 0 267.373 0.647 50 0 CCAARO CCn1cc(S(=O)(=O)N[C@@H]2C[N@H+](C)C[C@H]2C)cn1 ZINC000257365967 352554116 /nfs/dbraw/zinc/55/41/16/352554116.db2.gz DLJBKOOUONMJSS-MWLCHTKSSA-N 1 0 272.374 0.131 50 0 CCAARO C[C@@H]1C[C@H]1N1C[C@H](NC(=O)C2CC[NH2+]CC2)CC1=O ZINC000299752519 354046340 /nfs/dbraw/zinc/04/63/40/354046340.db2.gz UKCMDINYZOIUCS-YUSALJHKSA-N 1 0 265.357 0.112 50 0 CCAARO COCC(=O)Nc1cc(C[NH3+])cc(C(=O)OC)c1 ZINC000299756213 354047739 /nfs/dbraw/zinc/04/77/39/354047739.db2.gz DQXJBGAMGGUQQH-UHFFFAOYSA-N 1 0 252.270 0.517 50 0 CCAARO CC[C@@H](C)C(=O)NCc1nnc2n1CC[NH2+]CC2 ZINC000299784332 354051814 /nfs/dbraw/zinc/05/18/14/354051814.db2.gz OXFGPACRUPORJN-SECBINFHSA-N 1 0 251.334 0.086 50 0 CCAARO CNC(=O)CN(C)C(=O)c1ccc(C)cc1OCCC[NH3+] ZINC000299799693 354054577 /nfs/dbraw/zinc/05/45/77/354054577.db2.gz YCSZSWOKVCROHP-UHFFFAOYSA-N 1 0 293.367 0.541 50 0 CCAARO C[C@H]1C[C@H](N(C)CC2CC[NH+](CCO)CC2)C(=O)O1 ZINC000070011041 291124841 /nfs/dbraw/zinc/12/48/41/291124841.db2.gz VWJXJJFCEJWEAR-AAEUAGOBSA-N 1 0 270.373 0.327 50 0 CCAARO O=C(Cn1ccnn1)NC1(C[NH+]2CCCCC2)CC1 ZINC000426398271 358217915 /nfs/dbraw/zinc/21/79/15/358217915.db2.gz ZCAXKOZYRFFTOA-UHFFFAOYSA-N 1 0 263.345 0.413 50 0 CCAARO O=C(CCc1cn[nH]c1)NCCC[N@H+]1CCCC[C@@H]1CO ZINC000584887983 359227498 /nfs/dbraw/zinc/22/74/98/359227498.db2.gz HAKGEYYZPPXMGK-CQSZACIVSA-N 1 0 294.399 0.695 50 0 CCAARO CN(CC[N@H+](C)C1CCCC1)C(=O)CCn1cnnn1 ZINC000584889851 359229496 /nfs/dbraw/zinc/22/94/96/359229496.db2.gz DPRUISFGESWVLQ-UHFFFAOYSA-N 1 0 280.376 0.396 50 0 CCAARO C[C@@H]1CCCC[N@@H+]1C1CN(C(=O)NCCn2cncn2)C1 ZINC000584894535 359234206 /nfs/dbraw/zinc/23/42/06/359234206.db2.gz CYXIGHHPIBCAPW-GFCCVEGCSA-N 1 0 292.387 0.546 50 0 CCAARO CSCC(=O)N1CCN([C@H]2C[NH+]3CCC2CC3)CC1 ZINC000584895193 359236091 /nfs/dbraw/zinc/23/60/91/359236091.db2.gz KTBXBFNUVBKKSO-ZDUSSCGKSA-N 1 0 283.441 0.588 50 0 CCAARO CN(C[C@H]1CC[N@H+](C)C1(C)C)C(=O)CN1CCOCC1 ZINC000584895675 359236134 /nfs/dbraw/zinc/23/61/34/359236134.db2.gz AORMYXBKCXHTLN-CYBMUJFWSA-N 1 0 283.416 0.507 50 0 CCAARO C[N@@H+]1C[C@@H]2CCC[C@H]1CN(C(=O)c1c[nH]c(=O)[nH]1)C2 ZINC000584899477 359239181 /nfs/dbraw/zinc/23/91/81/359239181.db2.gz YNHRPJPWMSXSFC-UWVGGRQHSA-N 1 0 264.329 0.672 50 0 CCAARO COCC[N@@H+]1CC[C@H](CN(C)C(=O)c2n[nH]nc2C)C1 ZINC000584902981 359242752 /nfs/dbraw/zinc/24/27/52/359242752.db2.gz CREAHWPKGJETFB-LLVKDONJSA-N 1 0 281.360 0.153 50 0 CCAARO CSCC(=O)N1CC[N@H+](CC(C)C)[C@H](CCO)C1 ZINC000584902183 359243088 /nfs/dbraw/zinc/24/30/88/359243088.db2.gz ATCDFXZGUCEZFX-GFCCVEGCSA-N 1 0 274.430 0.901 50 0 CCAARO Cc1ccc(C(=O)N(C)[C@H]2CC[NH2+]C2)cc1S(C)(=O)=O ZINC000179070936 189166194 /nfs/dbraw/zinc/16/61/94/189166194.db2.gz KTOZIBLKDNALKA-LBPRGKRZSA-N 1 0 296.392 0.832 50 0 CCAARO C[NH+](C)CCCNC(=O)c1ccnc(O[C@H]2CCOC2)c1 ZINC000184736228 189394381 /nfs/dbraw/zinc/39/43/81/189394381.db2.gz YUEKXCXAXPSLBO-ZDUSSCGKSA-N 1 0 293.367 0.931 50 0 CCAARO CCO[C@@H]1C[C@@](O)(CNC(=O)C[NH+](C)C)C1(C)C ZINC000191782734 189605215 /nfs/dbraw/zinc/60/52/15/189605215.db2.gz FXZODIFMZOOTHG-ZWNOBZJWSA-N 1 0 258.362 0.230 50 0 CCAARO Cc1ccc(CS(=O)(=O)N2C[C@H](O)[C@@H]([NH+](C)C)C2)cc1 ZINC000632349779 370999566 /nfs/dbraw/zinc/99/95/66/370999566.db2.gz IZJHYTPODKDHJQ-KBPBESRZSA-N 1 0 298.408 0.432 50 0 CCAARO COc1cc(C)ccc1OCC(=O)N1CC[C@@H]([NH3+])C1 ZINC000237105486 189863785 /nfs/dbraw/zinc/86/37/85/189863785.db2.gz LCTNJCBIMLGJES-LLVKDONJSA-N 1 0 264.325 0.942 50 0 CCAARO Cc1ccccc1OCCCN(C)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000253393025 189987672 /nfs/dbraw/zinc/98/76/72/189987672.db2.gz VGFKVHIWNAONCJ-ZIAGYGMSSA-N 1 0 292.379 0.945 50 0 CCAARO C[C@H](O)C[NH+]1CCC(CN[C@H]2C[C@@H](C)OC2=O)CC1 ZINC000229446778 299468159 /nfs/dbraw/zinc/46/81/59/299468159.db2.gz HWLQYKXTLMQJCE-LOWVWBTDSA-N 1 0 270.373 0.373 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)[C@H]1C[NH3+] ZINC000252209663 296393873 /nfs/dbraw/zinc/39/38/73/296393873.db2.gz VZOHNCFJGSHKJN-NEPJUHHUSA-N 1 0 275.418 0.776 50 0 CCAARO O=S(=O)(CC[N@H+]1CCC[C@@H](O)C1)Oc1ccccc1 ZINC000024094091 388805998 /nfs/dbraw/zinc/80/59/98/388805998.db2.gz UJZFNMMBMUZVEM-GFCCVEGCSA-N 1 0 285.365 0.852 50 0 CCAARO CC[N@H+](CCO)Cc1cc(=O)n2cc(C)ccc2n1 ZINC000024671429 388809078 /nfs/dbraw/zinc/80/90/78/388809078.db2.gz UXHCSLHIPCCQMF-UHFFFAOYSA-N 1 0 261.325 0.817 50 0 CCAARO C[NH+]1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1 ZINC000009196351 388765990 /nfs/dbraw/zinc/76/59/90/388765990.db2.gz YKLAYPRETVJYSQ-UHFFFAOYSA-N 1 0 262.235 0.541 50 0 CCAARO CC1CC[NH+](CC(=O)N2CCC(C(N)=O)CC2)CC1 ZINC000009698340 388766240 /nfs/dbraw/zinc/76/62/40/388766240.db2.gz NPSRDODHSZALIN-UHFFFAOYSA-N 1 0 267.373 0.442 50 0 CCAARO O=S1(=O)C[C@H](O)[C@H]([NH2+]CCc2ccccc2F)C1 ZINC000011999801 388779053 /nfs/dbraw/zinc/77/90/53/388779053.db2.gz SQUNCHFCXNPSEY-NEPJUHHUSA-N 1 0 273.329 0.116 50 0 CCAARO CNC(=O)C1CC[NH+](CC(=O)N2CCCC[C@H]2C)CC1 ZINC000012333951 388780891 /nfs/dbraw/zinc/78/08/91/388780891.db2.gz KIVDFILOCICIPR-GFCCVEGCSA-N 1 0 281.400 0.845 50 0 CCAARO C[NH+](C)CCNC(=O)c1nc(-c2cccnc2)no1 ZINC000012389625 388782510 /nfs/dbraw/zinc/78/25/10/388782510.db2.gz SCYOQQYJUPDLIC-UHFFFAOYSA-N 1 0 261.285 0.423 50 0 CCAARO COc1ccccc1-n1c(N)c(C[NH+](C)C)c(=O)[nH]c1=O ZINC000012413940 388783238 /nfs/dbraw/zinc/78/32/38/388783238.db2.gz KUCVDTORUWCCNW-UHFFFAOYSA-N 1 0 290.323 0.178 50 0 CCAARO C[NH+](C)CCNC(=O)Cc1nnc(-c2ccncc2)[nH]1 ZINC000012421819 388784571 /nfs/dbraw/zinc/78/45/71/388784571.db2.gz RMHPYFFTHLHLBR-UHFFFAOYSA-N 1 0 274.328 0.087 50 0 CCAARO COCC[N@H+](C)[C@H](C)c1ccc(S(N)(=O)=O)cc1 ZINC000027362280 388823178 /nfs/dbraw/zinc/82/31/78/388823178.db2.gz MJXNROKGTAJHAJ-SNVBAGLBSA-N 1 0 272.370 0.973 50 0 CCAARO CN(C[C@@H]1COc2ccccc2O1)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040833721 388857203 /nfs/dbraw/zinc/85/72/03/388857203.db2.gz LHCBSTUXTFXFJA-TUAOUCFPSA-N 1 0 292.335 0.008 50 0 CCAARO O=C(N[C@@H]1CC[N@@H+]2CCCC[C@@H]12)[C@@H]1CCS(=O)(=O)C1 ZINC000046996473 388878891 /nfs/dbraw/zinc/87/88/91/388878891.db2.gz ZTDOFYWIYYORKQ-UTUOFQBUSA-N 1 0 286.397 0.164 50 0 CCAARO C[NH+](C)[C@@H](CNc1ccc2nnnn2n1)c1ccco1 ZINC000058263924 388935105 /nfs/dbraw/zinc/93/51/05/388935105.db2.gz SFQHXYFUBKOXGS-VIFPVBQESA-N 1 0 273.300 0.827 50 0 CCAARO FC(F)(F)COCC[NH2+][C@@H]1CCc2ncnn2C1 ZINC000069621038 388950993 /nfs/dbraw/zinc/95/09/93/388950993.db2.gz ZDXUGKBBRTUQQX-MRVPVSSYSA-N 1 0 264.251 0.761 50 0 CCAARO CCOCC[N@@H+]1CCN(CCNC(C)=O)C[C@@H]1CC ZINC000069738436 388951851 /nfs/dbraw/zinc/95/18/51/388951851.db2.gz ZDALGSSRAGTOPM-AWEZNQCLSA-N 1 0 271.405 0.555 50 0 CCAARO C[C@@H]1CN(C(=O)CCOC[C@@H]2CCCO2)C[C@@H]1[NH+](C)C ZINC000078895321 388990991 /nfs/dbraw/zinc/99/09/91/388990991.db2.gz NFEUZXFNEOVLES-RDBSUJKOSA-N 1 0 284.400 0.981 50 0 CCAARO Cc1nn(C)c2nc(N3C[C@H](O)[C@@H]([NH+](C)C)C3)sc12 ZINC000096167167 389047401 /nfs/dbraw/zinc/04/74/01/389047401.db2.gz FRCYBSPBMQHFGY-IUCAKERBSA-N 1 0 281.385 0.449 50 0 CCAARO C[NH+](C)CCNC(=O)c1n[nH]c2c1CCCCC2 ZINC000096231373 389055314 /nfs/dbraw/zinc/05/53/14/389055314.db2.gz VFQVZXSLWGQXLH-UHFFFAOYSA-N 1 0 250.346 0.970 50 0 CCAARO Cc1ccnc(N2CC[C@@H](N3CC[NH+](C)CC3)C2)n1 ZINC000095385323 389041841 /nfs/dbraw/zinc/04/18/41/389041841.db2.gz YCBGNHIMVGVYKL-CYBMUJFWSA-N 1 0 261.373 0.611 50 0 CCAARO CN1CCN(C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)[C@@H](c2ccccc2)C1 ZINC000299785799 389042726 /nfs/dbraw/zinc/04/27/26/389042726.db2.gz NXIYYHUGJHDJRO-QLFBSQMISA-N 1 0 289.379 0.225 50 0 CCAARO CC[C@H]([NH3+])C(=O)N1CCC[C@@H](Cn2ccnn2)C1 ZINC000299749827 389043021 /nfs/dbraw/zinc/04/30/21/389043021.db2.gz LUVHHPRUENYUPY-MNOVXSKESA-N 1 0 251.334 0.254 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)c1cccc(N)n1 ZINC000251743606 389262993 /nfs/dbraw/zinc/26/29/93/389262993.db2.gz KZAMQODWGKBFSF-MNOVXSKESA-N 1 0 260.341 0.973 50 0 CCAARO O=C1N[C@@]2(CCC[NH2+]C2)C(=O)N1Cc1ccccc1 ZINC000133561926 389235963 /nfs/dbraw/zinc/23/59/63/389235963.db2.gz ZDXJORIFOSVVQJ-CQSZACIVSA-N 1 0 259.309 0.861 50 0 CCAARO C[C@H]1[C@@H](Cc2ccccc2)CCN1C(=O)CNC(=O)C[NH3+] ZINC000274450071 389503988 /nfs/dbraw/zinc/50/39/88/389503988.db2.gz SHVOHWRIPFCTLA-GXTWGEPZSA-N 1 0 289.379 0.541 50 0 CCAARO CCC1=NO[C@H](CSc2nnc(CC[NH3+])n2C)C1 ZINC000426465079 389667500 /nfs/dbraw/zinc/66/75/00/389667500.db2.gz DBMKACQYAMVLEB-VIFPVBQESA-N 1 0 269.374 0.963 50 0 CCAARO C[NH2+]Cc1nnc(S[C@H](C)C(=O)N2CCCC2)n1C ZINC000426594816 389673728 /nfs/dbraw/zinc/67/37/28/389673728.db2.gz KHMWDZRGSBTLPR-SECBINFHSA-N 1 0 283.401 0.638 50 0 CCAARO CCCCc1nc(CN2C[C@@H]3[NH2+]CCO[C@H]3C2)c[nH]1 ZINC000426653006 389675832 /nfs/dbraw/zinc/67/58/32/389675832.db2.gz SJLDKWVDQGYANY-STQMWFEESA-N 1 0 264.373 0.925 50 0 CCAARO Cc1nn(C)c(C)c1CN(CCO)C(=O)[C@@H](C)[NH+](C)C ZINC000426668924 389676124 /nfs/dbraw/zinc/67/61/24/389676124.db2.gz ATOUMHVNNSEHFL-GFCCVEGCSA-N 1 0 282.388 0.308 50 0 CCAARO CCn1ccc(CSc2nnc(CC[NH3+])n2C)n1 ZINC000426734543 389677975 /nfs/dbraw/zinc/67/79/75/389677975.db2.gz SOYGTAJNAVAUIL-UHFFFAOYSA-N 1 0 266.374 0.825 50 0 CCAARO O[C@H]1CCCC[C@@H]1[NH+]1CCN(c2ncccn2)CC1 ZINC000032586958 285361928 /nfs/dbraw/zinc/36/19/28/285361928.db2.gz ZXIGEZJAWJAQIQ-STQMWFEESA-N 1 0 262.357 0.902 50 0 CCAARO CC(C)[C@@H](CCO)NC(=O)C(C)(C)C[NH+]1CCOCC1 ZINC000585129785 390358598 /nfs/dbraw/zinc/35/85/98/390358598.db2.gz WMUJQDPMWWLKHH-CYBMUJFWSA-N 1 0 286.416 0.868 50 0 CCAARO COC1(C)CN(c2cc(N3CCC[C@@H]3C(N)=O)ncn2)C1 ZINC000521394041 390604333 /nfs/dbraw/zinc/60/43/33/390604333.db2.gz XJEZYZHLCYGETL-SNVBAGLBSA-N 1 0 291.355 0.156 50 0 CCAARO CCn1ccnc1[C@@H](C)NC(=O)N[C@H]1CCCN(C)C1=O ZINC000527991690 390727264 /nfs/dbraw/zinc/72/72/64/390727264.db2.gz WLQVCKMBUJQDQU-MNOVXSKESA-N 1 0 293.371 0.884 50 0 CCAARO COCC1(CNC(=O)c2ccncc2)CC[NH2+]CC1 ZINC000261577584 131153432 /nfs/dbraw/zinc/15/34/32/131153432.db2.gz CWNXAGNNAUIPMO-UHFFFAOYSA-N 1 0 263.341 0.828 50 0 CCAARO Cc1cnc(N)nc1N1CCC[C@@](O)(C[NH+](C)C)C1 ZINC000091526662 135070975 /nfs/dbraw/zinc/07/09/75/135070975.db2.gz FCJIWOIDCSTYCM-CYBMUJFWSA-N 1 0 265.361 0.260 50 0 CCAARO [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000004556744 169983257 /nfs/dbraw/zinc/98/32/57/169983257.db2.gz QCZYYEFXOBKCNQ-OLZOCXBDSA-N 1 0 293.367 0.255 50 0 endogenous,in-man CCAARO CC1(C)NC(=O)N(C[C@@H](O)C[NH+]2CCCCC2)C1=O ZINC000006263398 170186758 /nfs/dbraw/zinc/18/67/58/170186758.db2.gz PQZUVURJXRIBLD-JTQLQIEISA-N 1 0 269.345 0.164 50 0 CCAARO Cc1cc(S(=O)(=O)N2CCO[C@@H](C[NH3+])C2)ccc1F ZINC000011887558 170453036 /nfs/dbraw/zinc/45/30/36/170453036.db2.gz URBHECWIVXQVLL-JTQLQIEISA-N 1 0 288.344 0.482 50 0 CCAARO COCCC[N@@H+]1C[C@@H](C)[C@H](N2CCCN(C(C)=O)CC2)C1 ZINC000107504335 411698764 /nfs/dbraw/zinc/69/87/64/411698764.db2.gz XDXCPHUFXXUFTA-GDBMZVCRSA-N 1 0 297.443 0.897 50 0 CCAARO O=C([C@@H]1CCC[N@@H+]1C[C@@H]1CCCCO1)N1CCOCC1 ZINC000107346206 411698995 /nfs/dbraw/zinc/69/89/95/411698995.db2.gz ADHBFVVWONAHJT-KBPBESRZSA-N 1 0 282.384 0.879 50 0 CCAARO O=C(NCc1ccc(Cl)cc1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000020434595 171199852 /nfs/dbraw/zinc/19/98/52/171199852.db2.gz SOAOZKVUBORQOZ-QWRGUYRKSA-N 1 0 254.717 0.679 50 0 CCAARO CC(C)[NH+](CCNC(=O)C1=NN(C)C(=O)CC1)C(C)C ZINC000022623326 171394807 /nfs/dbraw/zinc/39/48/07/171394807.db2.gz GIAWUOIKEPYEJT-UHFFFAOYSA-N 1 0 282.388 0.830 50 0 CCAARO Cn1cc(CCC(=O)N2CC[N@@H+]3CCC[C@H]3C2)cn1 ZINC000028246719 171553703 /nfs/dbraw/zinc/55/37/03/171553703.db2.gz UXKSTYFLSXQQER-ZDUSSCGKSA-N 1 0 262.357 0.659 50 0 CCAARO CC(C)n1cc2c(=O)[nH]nc-2c(C(=O)NCC[NH+](C)C)c1 ZINC000044213567 175153975 /nfs/dbraw/zinc/15/39/75/175153975.db2.gz IVBNYZNTKGYCSI-UHFFFAOYSA-N 1 0 291.355 0.549 50 0 CCAARO CC(C)(C)c1ncc(CN2CCO[C@H](C[NH3+])C2)cn1 ZINC000067773694 175791064 /nfs/dbraw/zinc/79/10/64/175791064.db2.gz WPBSGOUNBMJAAR-GFCCVEGCSA-N 1 0 264.373 0.934 50 0 CCAARO CC[C@H](C)[N@H+](C)CCNS(=O)(=O)C1CCOCC1 ZINC000071889232 176291211 /nfs/dbraw/zinc/29/12/11/176291211.db2.gz PRHGOQFNQOQVMF-NSHDSACASA-N 1 0 278.418 0.815 50 0 CCAARO Cc1noc(C)c1CC(=O)NC[C@]1(O)CCC[NH2+]CC1 ZINC000072141836 176323671 /nfs/dbraw/zinc/32/36/71/176323671.db2.gz ZSDKVZUHFFDIKA-AWEZNQCLSA-N 1 0 281.356 0.455 50 0 CCAARO NC(=O)c1cccc(C[C@@H]2CC[N@H+](CCOCCO)C2)c1 ZINC000072149426 176326567 /nfs/dbraw/zinc/32/65/67/176326567.db2.gz UKGRMGKTNDDLTD-AWEZNQCLSA-N 1 0 292.379 0.659 50 0 CCAARO O=C(NCc1csc(N2CCCC2)n1)[C@@H]1C[NH2+]CCO1 ZINC000072149650 176326920 /nfs/dbraw/zinc/32/69/20/176326920.db2.gz RGXZCQPWJBDRAE-NSHDSACASA-N 1 0 296.396 0.348 50 0 CCAARO O=C(C[C@H]1COCC[NH2+]1)NCc1ccc2c(c1)OCO2 ZINC000072151731 176327453 /nfs/dbraw/zinc/32/74/53/176327453.db2.gz NTZRZBCNOFZJOH-NSHDSACASA-N 1 0 278.308 0.410 50 0 CCAARO O=C(CCc1ccccn1)NC[C@]1(O)CCC[NH2+]CC1 ZINC000072162666 176329963 /nfs/dbraw/zinc/32/99/63/176329963.db2.gz IJFHECFKIRFYCW-HNNXBMFYSA-N 1 0 277.368 0.635 50 0 CCAARO CSc1nccc(NC[C@@H]2C[NH2+]CCOC2)n1 ZINC000072163759 176330482 /nfs/dbraw/zinc/33/04/82/176330482.db2.gz UUUFHWRZDLYZJZ-VIFPVBQESA-N 1 0 254.359 0.846 50 0 CCAARO C[NH2+]CC(=O)N1CC[C@@H](Cc2cccc(C(N)=O)c2)C1 ZINC000072164522 176331035 /nfs/dbraw/zinc/33/10/35/176331035.db2.gz NJUSDODIRQSHLQ-LBPRGKRZSA-N 1 0 275.352 0.396 50 0 CCAARO CC[NH+](CC)CC(=O)N1CCC[C@H](n2cncn2)C1 ZINC000072234967 176345425 /nfs/dbraw/zinc/34/54/25/176345425.db2.gz DOJLEWHEORJHRT-LBPRGKRZSA-N 1 0 265.361 0.783 50 0 CCAARO Cc1nc(S(=O)(=O)N2CC[N@@H+]3CCC[C@@H]3C2)cn1C ZINC000072277726 176356801 /nfs/dbraw/zinc/35/68/01/176356801.db2.gz QPZKDULYRGKGDP-LLVKDONJSA-N 1 0 284.385 0.197 50 0 CCAARO CCn1cc(S(=O)(=O)N2C[C@@H]3CCC[N@@H+]3C[C@@H]2C)cn1 ZINC000072282413 176358681 /nfs/dbraw/zinc/35/86/81/176358681.db2.gz SVFTULSAXGTPDK-RYUDHWBXSA-N 1 0 298.412 0.760 50 0 CCAARO CN(C)c1ccc(CC(=O)N[C@@H]2CC[NH2+]C[C@H]2O)cc1 ZINC000077338460 177254007 /nfs/dbraw/zinc/25/40/07/177254007.db2.gz CHTZVZJEKFSEOH-ZIAGYGMSSA-N 1 0 277.368 0.134 50 0 CCAARO CCCCS(=O)(=O)NC[C@@H](C)N1CC[NH+](C)CC1 ZINC000078049842 177318852 /nfs/dbraw/zinc/31/88/52/177318852.db2.gz NLINXUQFGYWQBW-GFCCVEGCSA-N 1 0 277.434 0.342 50 0 CCAARO CC(C)N(C)S(=O)(=O)NCC[NH2+]C(C)(C)C ZINC000078049565 177319229 /nfs/dbraw/zinc/31/92/29/177319229.db2.gz ZBFAMRLITILYCA-UHFFFAOYSA-N 1 0 251.396 0.549 50 0 CCAARO Cc1cccc(C[NH2+]CCS(=O)(=O)N2CCOCC2)c1 ZINC000078553514 177353985 /nfs/dbraw/zinc/35/39/85/177353985.db2.gz DVNGFXQSSSYPHL-UHFFFAOYSA-N 1 0 298.408 0.747 50 0 CCAARO Cc1ncc(S(C)(=O)=O)c([C@@H]2CCC[NH2+]C2)n1 ZINC000077343632 544466754 /nfs/dbraw/zinc/46/67/54/544466754.db2.gz SRHHXSZSDGHNFS-SECBINFHSA-N 1 0 255.343 0.656 50 0 CCAARO OCC[NH+]1CCN(c2nn3cnnc3c3ccccc32)CC1 ZINC000027985418 275047211 /nfs/dbraw/zinc/04/72/11/275047211.db2.gz FWJPYFVYCJAPPL-UHFFFAOYSA-N 1 0 298.350 0.392 50 0 CCAARO C[N@@H+]1CC[C@@H]2OCCN(C(=O)CCn3ccnc3)[C@H]2C1 ZINC000285995858 277150604 /nfs/dbraw/zinc/15/06/04/277150604.db2.gz YPTMDUHOSJIDKJ-STQMWFEESA-N 1 0 278.356 0.205 50 0 CCAARO C[C@@H](Cn1cccn1)[NH2+][C@@H](C)C(=O)NCC(F)(F)F ZINC000069349826 277595072 /nfs/dbraw/zinc/59/50/72/277595072.db2.gz XGRHBMJVALNUIB-IUCAKERBSA-N 1 0 278.278 0.928 50 0 CCAARO COc1ncc(NC(=O)[C@@]2(C)CCC[NH2+]C2)cc1C(N)=O ZINC000237183642 278090475 /nfs/dbraw/zinc/09/04/75/278090475.db2.gz RRFAJEJDUOIWCR-AWEZNQCLSA-N 1 0 292.339 0.517 50 0 CCAARO C[C@@H]1CN(CC(=O)N2CC[C@@]3(C2)CCC[NH2+]C3)C[C@H](C)O1 ZINC000067740897 288139087 /nfs/dbraw/zinc/13/90/87/288139087.db2.gz NGRFOGBPJVFMFT-LZWOXQAQSA-N 1 0 295.427 0.698 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1cccc2c1OCC(=O)N2 ZINC000124616121 288319077 /nfs/dbraw/zinc/31/90/77/288319077.db2.gz BPUCWXNXFDIQLP-SECBINFHSA-N 1 0 275.308 0.451 50 0 CCAARO C[C@H]([NH2+]CCn1cccn1)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000106787680 289962497 /nfs/dbraw/zinc/96/24/97/289962497.db2.gz VRHUFJMNCMSNIG-UPJWGTAASA-N 1 0 280.372 0.497 50 0 CCAARO C[N@@H+]1CCN(C(=O)[C@@H]2COCCO2)C2(CCCCC2)C1 ZINC000080941335 290021929 /nfs/dbraw/zinc/02/19/29/290021929.db2.gz UUJKYMOTEOPWQW-ZDUSSCGKSA-N 1 0 282.384 0.879 50 0 CCAARO C[C@H]1CCCCN1S(=O)(=O)N1CCC[N@H+](C)CC1 ZINC000044910642 290394701 /nfs/dbraw/zinc/39/47/01/290394701.db2.gz GPMPISDEWQZDCM-LBPRGKRZSA-N 1 0 275.418 0.743 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1CCC[C@@H]1C[NH3+] ZINC000061884025 293105054 /nfs/dbraw/zinc/10/50/54/293105054.db2.gz ILCFWPRSJGDFFK-NXEZZACHSA-N 1 0 272.374 0.432 50 0 CCAARO COC[C@H](O)C[N@@H+]1CCC[C@H](CNC(=O)C(C)(C)C)C1 ZINC000106852425 293175529 /nfs/dbraw/zinc/17/55/29/293175529.db2.gz FXUKGARABJSQOX-CHWSQXEVSA-N 1 0 286.416 0.868 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCC[C@@H]2C[NH3+])C[C@@H](C)O1 ZINC000089091678 297058580 /nfs/dbraw/zinc/05/85/80/297058580.db2.gz RFGAOBSGOQOVEK-DDHJBXDOSA-N 1 0 291.417 0.057 50 0 CCAARO C[C@@]1(C2CC[NH2+]CC2)NC(=O)N(Cc2ccncc2)C1=O ZINC000299775954 297888984 /nfs/dbraw/zinc/88/89/84/297888984.db2.gz MOKHOACQZKSXAW-HNNXBMFYSA-N 1 0 288.351 0.892 50 0 CCAARO NC(=O)NC(=O)CC[N@@H+]1CCS[C@@H]2CCCC[C@H]21 ZINC000177204559 303268890 /nfs/dbraw/zinc/26/88/90/303268890.db2.gz CNMBEHFMWQISNQ-NXEZZACHSA-N 1 0 271.386 0.931 50 0 CCAARO [NH3+]CCC(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000003881762 303371872 /nfs/dbraw/zinc/37/18/72/303371872.db2.gz BVTADYQMHZDYIP-MNOVXSKESA-N 1 0 261.325 0.143 50 0 biogenic CCAARO COC(=O)c1cc(O)cc(C(=O)N2CC[C@H]([NH3+])C2)c1 ZINC000534576780 328310208 /nfs/dbraw/zinc/31/02/08/328310208.db2.gz FCKHOTPZKXULTL-JTQLQIEISA-N 1 0 264.281 0.352 50 0 CCAARO CCOC(=O)N1CCN(C(=O)[C@@H]2CCC[NH2+]CC2)CC1 ZINC000534577745 328310765 /nfs/dbraw/zinc/31/07/65/328310765.db2.gz RTZQBDLGBBVEGC-GFCCVEGCSA-N 1 0 283.372 0.677 50 0 CCAARO Cc1cnn(CCNC(=O)[C@@H](C)[NH+]2CCCC2)c1 ZINC000534578544 328310970 /nfs/dbraw/zinc/31/09/70/328310970.db2.gz YPIRUXAGRXDCGW-GFCCVEGCSA-N 1 0 250.346 0.792 50 0 CCAARO CN(C)C(=O)NCC(=O)NC[C@@H]1CC[N@@H+](C(C)(C)C)C1 ZINC000534581726 328311981 /nfs/dbraw/zinc/31/19/81/328311981.db2.gz QFCHCWMLVRIORS-NSHDSACASA-N 1 0 284.404 0.494 50 0 CCAARO CC[N@H+](C)C1(CNC(=O)c2cncc(=O)[nH]2)CCCC1 ZINC000534586722 328315528 /nfs/dbraw/zinc/31/55/28/328315528.db2.gz ZXPPAERRBWRCHP-UHFFFAOYSA-N 1 0 278.356 0.764 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CC(=O)NCC[NH+]1CCC(CO)CC1 ZINC000534590946 328317999 /nfs/dbraw/zinc/31/79/99/328317999.db2.gz RVKKXLVTJRACJE-OAHLLOKOSA-N 1 0 297.443 0.681 50 0 CCAARO Cc1ccn2nc(C(=O)N[C@@H]3CC[NH2+]C[C@H]3O)cc2c1 ZINC000534592719 328318656 /nfs/dbraw/zinc/31/86/56/328318656.db2.gz PLKVPMGLPJAJHO-DGCLKSJQSA-N 1 0 274.324 0.095 50 0 CCAARO O=C(NCc1nc(Cc2ccccc2)no1)[C@H]1C=CC[NH2+]1 ZINC000534637801 328334512 /nfs/dbraw/zinc/33/45/12/328334512.db2.gz LYMGYRZPNFUDKS-GFCCVEGCSA-N 1 0 284.319 0.805 50 0 CCAARO O=C(N[C@@H]1CC[NH2+]C[C@H]1O)c1sccc1Cl ZINC000534641429 328336215 /nfs/dbraw/zinc/33/62/15/328336215.db2.gz CIWMBNHQPIRTGV-HTQZYQBOSA-N 1 0 260.746 0.854 50 0 CCAARO CC[C@H](NC(=O)CN(C)C1CC[NH2+]CC1)c1ccnn1C ZINC000534660508 328339392 /nfs/dbraw/zinc/33/93/92/328339392.db2.gz HGOQSYHBZWWYMV-ZDUSSCGKSA-N 1 0 293.415 0.671 50 0 CCAARO O=C(NCCCN1CCOCC1)[C@@H]1CCC[NH2+]CC1 ZINC000534666890 328345517 /nfs/dbraw/zinc/34/55/17/328345517.db2.gz LYOWWSMPUXFVTP-CYBMUJFWSA-N 1 0 269.389 0.215 50 0 CCAARO CN1CCN(C(=O)c2cc(C3CC[NH2+]CC3)ccn2)CC1 ZINC000534661738 328349471 /nfs/dbraw/zinc/34/94/71/328349471.db2.gz KKZARUGHQHSTOH-UHFFFAOYSA-N 1 0 288.395 0.936 50 0 CCAARO NC(=O)C1CC[NH+](CCCNc2cnccn2)CC1 ZINC000534673466 328348731 /nfs/dbraw/zinc/34/87/31/328348731.db2.gz RENUKTUGEMWMGP-UHFFFAOYSA-N 1 0 263.345 0.476 50 0 CCAARO O=C(COC[C@H]1CCCCO1)NC1CC[NH2+]CC1 ZINC000534663421 328351223 /nfs/dbraw/zinc/35/12/23/328351223.db2.gz FQDHRYOAMAEEPS-GFCCVEGCSA-N 1 0 256.346 0.440 50 0 CCAARO NC(=O)c1cccc(CCNC2=[NH+]CCCCN2)c1 ZINC000521396966 326830078 /nfs/dbraw/zinc/83/00/78/326830078.db2.gz XBNCCARCAWHJGQ-UHFFFAOYSA-N 1 0 260.341 0.657 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)NC[C@@H]([NH3+])c2ccccc2)CCO1 ZINC000237524244 518180196 /nfs/dbraw/zinc/18/01/96/518180196.db2.gz DVYQZDLPFHUCPT-DGCLKSJQSA-N 1 0 299.396 0.242 50 0 CCAARO CN(C[C@@H]1CCC[N@@H+]1C)C(=O)c1cnc(N)s1 ZINC000584885647 545102419 /nfs/dbraw/zinc/10/24/19/545102419.db2.gz RTPBPWFUJZLVMA-QMMMGPOBSA-N 1 0 254.359 0.892 50 0 CCAARO Cc1nnc(CCNC(=O)CN2CC[C@@H]([NH+](C)C)C2)s1 ZINC000219968210 534866975 /nfs/dbraw/zinc/86/69/75/534866975.db2.gz QOFVTMBPYZYFML-LLVKDONJSA-N 1 0 297.428 0.141 50 0 CCAARO CNC(=O)[C@H]1CC[N@H+](Cc2[nH]cc(C)c(=O)c2C)C1 ZINC000670451072 545235896 /nfs/dbraw/zinc/23/58/96/545235896.db2.gz SCRIPCXAIUTUFJ-NSHDSACASA-N 1 0 263.341 0.560 50 0 CCAARO Cc1ccnn1CCC(=O)NCC[N@@H+]1CCCC[C@@H]1CO ZINC000670452530 545236018 /nfs/dbraw/zinc/23/60/18/545236018.db2.gz SBRWFTQDRBNIGI-CQSZACIVSA-N 1 0 294.399 0.545 50 0 CCAARO CO[C@H]1C[N@@H+](C2CCN(C(=O)C3CC3)CC2)C[C@@H]1O ZINC000670456235 545236285 /nfs/dbraw/zinc/23/62/85/545236285.db2.gz WNPTVHLATPDHNO-STQMWFEESA-N 1 0 268.357 0.079 50 0 CCAARO O=C(N1CCOCC1)N1CCC([NH2+][C@@H]2CCCOC2)CC1 ZINC000670462984 545236790 /nfs/dbraw/zinc/23/67/90/545236790.db2.gz GOEYDOQGWGQMAX-CQSZACIVSA-N 1 0 297.399 0.672 50 0 CCAARO CC(=O)N1CCC([NH2+][C@@H]2CCc3c[nH]nc3C2)CC1 ZINC000670468591 545236840 /nfs/dbraw/zinc/23/68/40/545236840.db2.gz FSHUINVUKPCTER-CYBMUJFWSA-N 1 0 262.357 0.868 50 0 CCAARO Cc1cc(C)n(C[C@@H](C)[NH2+]C2CCN(CCO)CC2)n1 ZINC000670468913 545237120 /nfs/dbraw/zinc/23/71/20/545237120.db2.gz VUTHZTUHCFKHQP-CYBMUJFWSA-N 1 0 280.416 0.935 50 0 CCAARO O=C(CCC(F)(F)F)NC1CC[NH+](CCO)CC1 ZINC000670445473 545235701 /nfs/dbraw/zinc/23/57/01/545235701.db2.gz ILMQRELXTCUUHU-UHFFFAOYSA-N 1 0 268.279 0.902 50 0 CCAARO Cc1cc(Cn2cc(O[C@@H]3COC[C@@H]3[NH3+])cn2)on1 ZINC000685943404 545870381 /nfs/dbraw/zinc/87/03/81/545870381.db2.gz WDJJECLPCLTSPN-NWDGAFQWSA-N 1 0 264.285 0.333 50 0 CCAARO CC1(C)[NH2+]CC[C@H]1NCc1cc(=O)n2ccccc2n1 ZINC000904220948 614808908 /nfs/dbraw/zinc/80/89/08/614808908.db2.gz HFLWNNOABPBCKF-GFCCVEGCSA-N 1 0 272.352 0.925 50 0 CCAARO CC[N@@H+]1CCCC[C@@H]1CNc1cc2nncn2c(N)n1 ZINC000952984176 615113809 /nfs/dbraw/zinc/11/38/09/615113809.db2.gz OQXXSWKCHKZMNA-SNVBAGLBSA-N 1 0 275.360 0.993 50 0 CCAARO CC[C@@H](C(=O)NCC(=O)N1CCCC1)[N@H+](C)CC ZINC000952967055 615380092 /nfs/dbraw/zinc/38/00/92/615380092.db2.gz YSQCJPIFWJZJIZ-NSHDSACASA-N 1 0 255.362 0.455 50 0 CCAARO Cn1nccc1C(=O)N1CCCC[C@@H]([NH+](C)C)C1 ZINC000952983597 615975379 /nfs/dbraw/zinc/97/53/79/615975379.db2.gz WCBJLXTUGVYNMQ-LLVKDONJSA-N 1 0 250.346 0.976 50 0 CCAARO CN(C)c1ccc(NC(=O)[C@]23C[NH2+]C[C@H]2CCO3)nc1 ZINC000888096538 616018563 /nfs/dbraw/zinc/01/85/63/616018563.db2.gz HYOQQPKRLXFJNG-YGRLFVJLSA-N 1 0 276.340 0.465 50 0 CCAARO CCn1ccc(CNCCC[N@@H+]2CCC[C@H](O)C2)n1 ZINC000952988371 616031943 /nfs/dbraw/zinc/03/19/43/616031943.db2.gz NNADGUWIJUWCPD-AWEZNQCLSA-N 1 0 266.389 0.839 50 0 CCAARO O=c1[nH]ccn1CC[N@@H+]1CCC[C@@H](c2cc(=O)[nH]cn2)C1 ZINC000299783055 625663383 /nfs/dbraw/zinc/66/33/83/625663383.db2.gz FDBQECOYXNRKGZ-LLVKDONJSA-N 1 0 289.339 0.552 50 0 CCAARO C[NH+](C)CCN1C(=O)CC[C@@H]1CCNC(=O)c1cn[nH]c1 ZINC000299793376 625663753 /nfs/dbraw/zinc/66/37/53/625663753.db2.gz JDAXOXXFZUSBHT-GFCCVEGCSA-N 1 0 293.371 0.082 50 0 CCAARO CN1CCCC[C@H]1C[N@H+](C)CCCn1cnnn1 ZINC000244899998 630843774 /nfs/dbraw/zinc/84/37/74/630843774.db2.gz ZUBAEOJYKAARPN-LBPRGKRZSA-N 1 0 252.366 0.479 50 0 CCAARO C[C@@H]1CC[NH2+][C@H](C)[C@H]1NC(=O)COCc1nccn1C ZINC000888096830 631288922 /nfs/dbraw/zinc/28/89/22/631288922.db2.gz SDXDOKJMCWZGAU-GYSYKLTISA-N 1 0 280.372 0.439 50 0 CCAARO O=C(C[C@]1(O)CCC[NH2+]C1)NCC[C@@H]1CCCCO1 ZINC000888096638 631290934 /nfs/dbraw/zinc/29/09/34/631290934.db2.gz NQEROOPZAWTGEB-GXTWGEPZSA-N 1 0 270.373 0.566 50 0 CCAARO CS(=O)(=O)CCN1CCC[N@@H+](C2CCCC2)CC1 ZINC000172585053 637181453 /nfs/dbraw/zinc/18/14/53/637181453.db2.gz LWERHMKXUIZAAE-UHFFFAOYSA-N 1 0 274.430 0.981 50 0 CCAARO OCC[C@@H]1CN(CCO)CC[N@@H+]1C1CCCCC1 ZINC000020994546 651063207 /nfs/dbraw/zinc/06/32/07/651063207.db2.gz ULZDGWBGRGQUSO-CQSZACIVSA-N 1 0 256.390 0.680 50 0 CCAARO Cc1ncc2c(c1-c1noc([C@H]3CNC(=O)C3)n1)CC[NH2+]C2 ZINC000020454620 651049636 /nfs/dbraw/zinc/04/96/36/651049636.db2.gz LTXZZPFFFYOXAU-SECBINFHSA-N 1 0 299.334 0.689 50 0 CCAARO O=C(Nc1ccc(Oc2nn[nH]n2)cc1)[C@H]1C=CC[NH2+]1 ZINC000952974080 649614178 /nfs/dbraw/zinc/61/41/78/649614178.db2.gz ITLCELPUCRDHTP-SNVBAGLBSA-N 1 0 272.268 0.459 50 0 CCAARO OC[C@@H]1CCCN(CC[NH2+]Cc2nccs2)C1 ZINC000952977492 649614193 /nfs/dbraw/zinc/61/41/93/649614193.db2.gz XTHHZMLYMDEHLU-LLVKDONJSA-N 1 0 255.387 0.937 50 0 CCAARO OC[C@@H]1CCCC[N@@H+]1CCNc1ncc(F)cn1 ZINC000952981766 649614202 /nfs/dbraw/zinc/61/42/02/649614202.db2.gz VAXNMTMFJIMYCO-NSHDSACASA-N 1 0 254.309 0.874 50 0 CCAARO C[C@@H](CNS(=O)(=O)C1CC1)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000426401944 812789155 /nfs/dbraw/zinc/78/91/55/812789155.db2.gz POCJFEHXFWZTDD-FRVYIDGWSA-N 1 0 299.440 0.139 50 0 CCAARO CC[N@@H+]1CCC[C@@H](CN2CC[NH+](CCC(=O)[O-])CC2)C1 ZINC000823109862 821508567 /nfs/dbraw/zinc/50/85/67/821508567.db2.gz DCTUPCRJLQKPRH-CQSZACIVSA-N 1 0 283.416 0.811 50 0 CCAARO CCOC1CC[NH+]([C@@H](C)CNS(=O)(=O)CC)CC1 ZINC000823310773 821512529 /nfs/dbraw/zinc/51/25/29/821512529.db2.gz LPPNHICFBFDJAX-NSHDSACASA-N 1 0 278.418 0.815 50 0 CCAARO CCS(=O)(=O)NC[C@@H](C)[NH2+]CC1(N(C)C)CCCC1 ZINC000823412691 821519301 /nfs/dbraw/zinc/51/93/01/821519301.db2.gz FHIBPJNHAWLIDA-GFCCVEGCSA-N 1 0 291.461 0.778 50 0 CCAARO Cc1cc(C)n(CC[NH2+][C@@H](C)CN(C)C)c(=O)n1 ZINC000823683209 821532172 /nfs/dbraw/zinc/53/21/72/821532172.db2.gz OALASSDLUCGLRP-NSHDSACASA-N 1 0 252.362 0.400 50 0 CCAARO O=C(CCN1CCCC1=O)N1C[C@H]2CC[C@@H](C1)[NH2+]C2 ZINC000827977147 821714929 /nfs/dbraw/zinc/71/49/29/821714929.db2.gz GANCAFGPJDFZOS-RYUDHWBXSA-N 1 0 265.357 0.209 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@@H]1CO)c1ncc[nH]1 ZINC000828710755 821811970 /nfs/dbraw/zinc/81/19/70/821811970.db2.gz AXIXVFDCYDAMHC-LLVKDONJSA-N 1 0 266.345 0.376 50 0 CCAARO COC(C)(C)C(=O)NCCC[N@@H+]1CCCC[C@H]1CO ZINC000828710766 821812022 /nfs/dbraw/zinc/81/20/22/821812022.db2.gz CJUGQQIIRIGXOS-LBPRGKRZSA-N 1 0 272.389 0.765 50 0 CCAARO C[C@@H](Cn1ccnc1)[NH2+]CCN1CCC(CO)CC1 ZINC000828719503 821812944 /nfs/dbraw/zinc/81/29/44/821812944.db2.gz DKKSUZFTMSDHMT-ZDUSSCGKSA-N 1 0 266.389 0.566 50 0 CCAARO CN1CCCCC[C@H]1c1nc(CC(N)=O)nn1CCCO ZINC000828754135 821829839 /nfs/dbraw/zinc/82/98/39/821829839.db2.gz CBAQSPQTOITVOR-NSHDSACASA-N 1 0 295.387 0.235 50 0 CCAARO CN1C(=O)CCCC[C@@H]1C(=O)NCCC[NH+]1CCCC1 ZINC000581785406 822278081 /nfs/dbraw/zinc/27/80/81/822278081.db2.gz IVFZOQZMYLSABO-CYBMUJFWSA-N 1 0 281.400 0.990 50 0 CCAARO O=C(N[C@@H]1C[N@H+](C2CCOCC2)CC[C@@H]1CO)C1CC1 ZINC000581799088 822278883 /nfs/dbraw/zinc/27/88/83/822278883.db2.gz IQMOELWMGGRWEI-TZMCWYRMSA-N 1 0 282.384 0.374 50 0 CCAARO C=CC(=O)N(CC)CC(=O)N1C[C@@H](C)[N@H+](C)C[C@@H]1C ZINC000585135440 839617711 /nfs/dbraw/zinc/61/77/11/839617711.db2.gz KBCWJERAMPPBMS-NEPJUHHUSA-N 1 0 267.373 0.572 50 0 CCAARO CC1(C)C[C@H](O)CCN(C(=O)C2C[NH+]([C@H]3CCOC3)C2)C1 ZINC000585131776 839617541 /nfs/dbraw/zinc/61/75/41/839617541.db2.gz FZPZPDKEEBNESV-UONOGXRCSA-N 1 0 296.411 0.717 50 0 CCAARO COCCn1cncc1CN1CC[C@@](O)(C[NH+](C)C)C1 ZINC000072151898 854028381 /nfs/dbraw/zinc/02/83/81/854028381.db2.gz PIDSZQKBZBQNAM-CQSZACIVSA-N 1 0 282.388 0.028 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CC[C@H](Cc2cnn(C)c2)C1 ZINC000096447074 230374671 /nfs/dbraw/zinc/37/46/71/230374671.db2.gz AHYYEUWEQZTTEW-YPMHNXCESA-N 1 0 253.346 0.292 50 0 CCAARO [NH3+][C@H]1CCCCN(C(=O)CCc2nc(Cl)n[nH]2)C1 ZINC000082099800 177921026 /nfs/dbraw/zinc/92/10/26/177921026.db2.gz ZBPAYWXSTDJRNX-QMMMGPOBSA-N 1 0 271.752 0.731 50 0 CCAARO C[C@H]([NH2+]CC(=O)N1CCOCC1)C1CCOCC1 ZINC000096492036 230382871 /nfs/dbraw/zinc/38/28/71/230382871.db2.gz KHFROWFDPSPKQG-NSHDSACASA-N 1 0 256.346 0.250 50 0 CCAARO NC(=O)[C@H]1C[N@H+](Cc2cccc3[nH]ccc32)CCO1 ZINC000092735848 349504562 /nfs/dbraw/zinc/50/45/62/349504562.db2.gz MIFMLBSTRVFDKJ-CYBMUJFWSA-N 1 0 259.309 0.854 50 0 CCAARO COCC[C@@H](C)S(=O)(=O)NCC[NH+]1CCCCC1 ZINC000096006798 185063265 /nfs/dbraw/zinc/06/32/65/185063265.db2.gz NZBAHMXBOPCVQT-GFCCVEGCSA-N 1 0 278.418 0.817 50 0 CCAARO c1c(CCc2ccccc2)nnn1CCN1CC[NH2+]CC1 ZINC000095357016 349603104 /nfs/dbraw/zinc/60/31/04/349603104.db2.gz DQLNBAAWVRIQIY-UHFFFAOYSA-N 1 0 285.395 0.969 50 0 CCAARO C[C@@H]1CN(C[C@H](O)C[N@H+](C)CC2CC2)C[C@@H](C)O1 ZINC000095373419 349603794 /nfs/dbraw/zinc/60/37/94/349603794.db2.gz DWZGBLBDLIMKTI-YRGRVCCFSA-N 1 0 256.390 0.798 50 0 CCAARO Cc1cnc(N(C)CC2CC[NH+](CCO)CC2)nc1 ZINC000095370590 349604151 /nfs/dbraw/zinc/60/41/51/349604151.db2.gz OORYESIZRQZOJP-UHFFFAOYSA-N 1 0 264.373 0.926 50 0 CCAARO C[NH+](C)CCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 ZINC000096850523 185117703 /nfs/dbraw/zinc/11/77/03/185117703.db2.gz LGRGZXBEZJBXBB-UHFFFAOYSA-N 1 0 279.340 0.251 50 0 biogenic CCAARO Cn1ncnc1CCNC(=O)CC[C@@H]1CCCC[N@@H+]1C ZINC000095384781 349606167 /nfs/dbraw/zinc/60/61/67/349606167.db2.gz MGZCXTGHPQWHHB-LBPRGKRZSA-N 1 0 279.388 0.738 50 0 CCAARO Cc1nc(CNC(=O)[C@H]2CCCCC[N@H+]2C)cc(=O)[nH]1 ZINC000095383093 349606430 /nfs/dbraw/zinc/60/64/30/349606430.db2.gz MAYVRRRVWMUHBM-GFCCVEGCSA-N 1 0 278.356 0.569 50 0 CCAARO CCc1cnc(N2CCC([N@H+](C)CCO)CC2)nc1 ZINC000095384868 349606456 /nfs/dbraw/zinc/60/64/56/349606456.db2.gz ALIMOIYCWKVKNF-UHFFFAOYSA-N 1 0 264.373 0.932 50 0 CCAARO C[NH2+]CCCNS(=O)(=O)c1cn(C(C)C)cn1 ZINC000095467148 349613638 /nfs/dbraw/zinc/61/36/38/349613638.db2.gz QABHJOKPXNSVNN-UHFFFAOYSA-N 1 0 260.363 0.352 50 0 CCAARO CC(C)n1cc(CN2C[C@H](O)[C@@H]([NH+](C)C)C2)cn1 ZINC000097301395 349638016 /nfs/dbraw/zinc/63/80/16/349638016.db2.gz WETLUFYYGBEPAT-STQMWFEESA-N 1 0 252.362 0.571 50 0 CCAARO C[NH2+]CCCCNC(=O)c1cc(C)c(C)n(C)c1=O ZINC000097772775 349647972 /nfs/dbraw/zinc/64/79/72/349647972.db2.gz TVNIUGKSEKNDRD-UHFFFAOYSA-N 1 0 265.357 0.732 50 0 CCAARO CC[C@@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(N)=O ZINC000097844343 529419783 /nfs/dbraw/zinc/41/97/83/529419783.db2.gz BJTLBRQDWJFVJB-WXHSDQCUSA-N 1 0 277.368 0.573 50 0 CCAARO Cc1nn(CC(=O)N2CC[NH2+]C[C@@H]2C)c(C)c1Cl ZINC000126308754 187231794 /nfs/dbraw/zinc/23/17/94/187231794.db2.gz JMDQNQDYCIIHGH-QMMMGPOBSA-N 1 0 270.764 0.974 50 0 CCAARO Cc1noc(CCCC(=O)N2CC[NH2+]C[C@@H]2C)n1 ZINC000126431930 187239126 /nfs/dbraw/zinc/23/91/26/187239126.db2.gz QHVYCPVYRMZCBJ-VIFPVBQESA-N 1 0 252.318 0.521 50 0 CCAARO C[NH2+]C[C@H](C)CNS(=O)(=O)C[C@@H]1CCCCO1 ZINC000178955158 290717011 /nfs/dbraw/zinc/71/70/11/290717011.db2.gz BWBZPHLOZNOYDS-QWRGUYRKSA-N 1 0 264.391 0.330 50 0 CCAARO C[NH2+]C[C@H]1CCCN(C(=O)/C=C\c2ccnn2C)C1 ZINC000255048968 290753645 /nfs/dbraw/zinc/75/36/45/290753645.db2.gz JYQONSOLWUXNDP-FOQNGQEVSA-N 1 0 262.357 0.891 50 0 CCAARO C[NH+]1CCC(O)(C(=O)N2CCC[C@@H](c3ncc[nH]3)C2)CC1 ZINC000097602471 185637679 /nfs/dbraw/zinc/63/76/79/185637679.db2.gz FVWCPUDAKDAWPS-GFCCVEGCSA-N 1 0 292.383 0.572 50 0 CCAARO O=C(CN1C(=O)CCc2ccccc21)NC1CC[NH2+]CC1 ZINC000269100370 136608847 /nfs/dbraw/zinc/60/88/47/136608847.db2.gz AVXJPNDWZMQWOA-UHFFFAOYSA-N 1 0 287.363 0.834 50 0 CCAARO C[C@@H](C[NH3+])NS(=O)(=O)c1ccc(C(F)(F)F)nc1 ZINC000262736792 137052206 /nfs/dbraw/zinc/05/22/06/137052206.db2.gz AQDYXKVNOORJOL-LURJTMIESA-N 1 0 283.275 0.726 50 0 CCAARO CN1C(=S)N=NC1CSc1nc(N)cc(N)[nH+]1 ZINC000002710656 347971490 /nfs/dbraw/zinc/97/14/90/347971490.db2.gz BPXHBDQWSIDQQP-UHFFFAOYSA-N 1 0 269.359 0.351 50 0 CCAARO COc1cccc(OCCOCC[NH2+]CCO)c1 ZINC000002980656 347975705 /nfs/dbraw/zinc/97/57/05/347975705.db2.gz SHWCESBJWIXBRB-UHFFFAOYSA-N 1 0 255.314 0.673 50 0 CCAARO COc1cc2nc(N3CC[NH2+]CC3)nc(N)c2cc1OC ZINC000000203311 347941751 /nfs/dbraw/zinc/94/17/51/347941751.db2.gz APKHJGDGWQDBGM-UHFFFAOYSA-N 1 0 289.339 0.639 50 0 in-vitro CCAARO C[C@H](C(=O)NCC[NH+](C)C)N1C(=O)c2ccccc2C1=O ZINC000004320868 347993487 /nfs/dbraw/zinc/99/34/87/347993487.db2.gz ARAPWEBGKAJFBP-SNVBAGLBSA-N 1 0 289.335 0.349 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)Nc1ccc(F)cc1 ZINC000004583700 347998377 /nfs/dbraw/zinc/99/83/77/347998377.db2.gz WBJSISNGFQFBAT-UHFFFAOYSA-N 1 0 267.304 0.832 50 0 CCAARO O=C(C1CCCC1)N1CC[C@@]2(O)CC[NH2+]C[C@@H]2C1 ZINC000253495499 352536406 /nfs/dbraw/zinc/53/64/06/352536406.db2.gz GUHWKEHXYBHXIT-OCCSQVGLSA-N 1 0 252.358 0.750 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)Nc1cccc2nonc21 ZINC000013690109 348029685 /nfs/dbraw/zinc/02/96/85/348029685.db2.gz VDMKDRPPIQPOSG-UHFFFAOYSA-N 1 0 291.311 0.229 50 0 CCAARO CSCCC(=O)N1CCO[C@@H](CC[NH+](C)C)C1 ZINC000012717177 348020608 /nfs/dbraw/zinc/02/06/08/348020608.db2.gz XLGXDCGNYLFCSB-NSHDSACASA-N 1 0 260.403 0.919 50 0 CCAARO CC[NH+]1CCN(c2cc(=O)n3ccccc3n2)CC1 ZINC000003241656 347979887 /nfs/dbraw/zinc/97/98/87/347979887.db2.gz UOQUAJWIQFNIJH-UHFFFAOYSA-N 1 0 258.325 0.836 50 0 CCAARO O=C(NC[C@H]1CCCO1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000016020723 348043947 /nfs/dbraw/zinc/04/39/47/348043947.db2.gz FSPXOBSQJVYQGR-ZIAGYGMSSA-N 1 0 260.337 0.996 50 0 CCAARO C[C@@H](C(=O)Nc1ccc(S(N)(=O)=O)cc1)[NH+]1CCCC1 ZINC000016445208 348048268 /nfs/dbraw/zinc/04/82/68/348048268.db2.gz IAOUIXDLCCILQW-JTQLQIEISA-N 1 0 297.380 0.757 50 0 CCAARO CCN1CC[NH+](C[C@@]2(O)CCCN(CC3CC3)C2=O)CC1 ZINC000019225457 348058025 /nfs/dbraw/zinc/05/80/25/348058025.db2.gz ZEWRFWBNEJHFDT-INIZCTEOSA-N 1 0 295.427 0.387 50 0 CCAARO O=C(NC1CC[NH2+]CC1)[C@@H]1COc2ccccc2O1 ZINC000019280992 348059135 /nfs/dbraw/zinc/05/91/35/348059135.db2.gz WOXDUOSVAHUWNS-ZDUSSCGKSA-N 1 0 262.309 0.695 50 0 CCAARO COc1ccccc1C[NH2+]C12CN3CN(CN(C3)C1)C2 ZINC000019324860 348060079 /nfs/dbraw/zinc/06/00/79/348060079.db2.gz NLIJKSACMQZJBU-UHFFFAOYSA-N 1 0 274.368 0.343 50 0 CCAARO O=c1c2ccsc2ncn1CCN1CC[NH2+]CC1 ZINC000032511717 348134462 /nfs/dbraw/zinc/13/44/62/348134462.db2.gz QWXJWCHIBXLGNZ-UHFFFAOYSA-N 1 0 264.354 0.363 50 0 CCAARO Cc1cc(N[C@H](C)Cn2cncn2)nc(N(C)C)[nH+]1 ZINC000032593073 348135346 /nfs/dbraw/zinc/13/53/46/348135346.db2.gz VVFIMVAWBXSLGK-SNVBAGLBSA-N 1 0 261.333 0.943 50 0 CCAARO CNS(=O)(=O)c1ccccc1N1CCC([NH3+])CC1 ZINC000035062462 348155073 /nfs/dbraw/zinc/15/50/73/348155073.db2.gz HWADIQFEUCDBGF-UHFFFAOYSA-N 1 0 269.370 0.522 50 0 CCAARO COC(=O)c1c(C)oc(C)c1S(=O)(=O)NCCC[NH3+] ZINC000036297888 348165213 /nfs/dbraw/zinc/16/52/13/348165213.db2.gz BEIOXQIHEKYRMG-UHFFFAOYSA-N 1 0 290.341 0.310 50 0 CCAARO Cc1cc(=O)n(CC[N@@H+]2CCCO[C@@H](C)C2)c(=O)[nH]1 ZINC000253536754 352537511 /nfs/dbraw/zinc/53/75/11/352537511.db2.gz NFNRPFNNDDPDGV-NSHDSACASA-N 1 0 267.329 0.368 50 0 CCAARO C[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)c1ccc2c(c1)OCCO2 ZINC000037029997 348181796 /nfs/dbraw/zinc/18/17/96/348181796.db2.gz KCJKLJSHPBCVFV-DLOVCJGASA-N 1 0 292.335 0.358 50 0 CCAARO CN(Cc1nc2ccccc2s1)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037801683 348206669 /nfs/dbraw/zinc/20/66/69/348206669.db2.gz KWDNPVCXOLJYTO-KOLCDFICSA-N 1 0 291.376 0.978 50 0 CCAARO Cc1cnc(C(=O)NCCCC[NH+]2CCN(C)CC2)cn1 ZINC000041362362 348252128 /nfs/dbraw/zinc/25/21/28/348252128.db2.gz QCXPFRLCSXEJDQ-UHFFFAOYSA-N 1 0 291.399 0.542 50 0 CCAARO O=C([C@H]1C[NH2+]CCO1)N1CCN(Cc2cccs2)CC1 ZINC000043709828 348313660 /nfs/dbraw/zinc/31/36/60/348313660.db2.gz KHEKSQFQJIMURK-CYBMUJFWSA-N 1 0 295.408 0.381 50 0 CCAARO CNC(=O)CN1CCC([NH2+]Cc2cccn2C)CC1 ZINC000050595387 348477068 /nfs/dbraw/zinc/47/70/68/348477068.db2.gz NZJWNVFTZKPCKO-UHFFFAOYSA-N 1 0 264.373 0.325 50 0 CCAARO O=c1cc(C[N@H+]2CC[C@@H](CO)C2)nc2ccccn12 ZINC000051887697 348499131 /nfs/dbraw/zinc/49/91/31/348499131.db2.gz JAANDFIZXKWNOX-LLVKDONJSA-N 1 0 259.309 0.509 50 0 CCAARO O=C(NC[C@H]1C[N@@H+]2CCC[C@@H]2CO1)c1ccncc1 ZINC000058265211 348624056 /nfs/dbraw/zinc/62/40/56/348624056.db2.gz GUOYOEOCFCWMNF-OLZOCXBDSA-N 1 0 261.325 0.675 50 0 CCAARO C[NH+]1CCC(NC(=O)NCCNc2ccccn2)CC1 ZINC000058297131 348624277 /nfs/dbraw/zinc/62/42/77/348624277.db2.gz PDUYPYMZBDJDQZ-UHFFFAOYSA-N 1 0 277.372 0.887 50 0 CCAARO O=C(c1cn(C[C@@H]2CCC[NH2+]C2)nn1)N1CC=CC1 ZINC000065405061 348713716 /nfs/dbraw/zinc/71/37/16/348713716.db2.gz WPHPYTTWWSYTIG-LLVKDONJSA-N 1 0 261.329 0.290 50 0 CCAARO O=C(CSc1ncccn1)N1[C@@H]2CC[C@H]1C[NH2+]CC2 ZINC000065461702 348717381 /nfs/dbraw/zinc/71/73/81/348717381.db2.gz AIAYSOQJHNNBBD-MNOVXSKESA-N 1 0 278.381 0.922 50 0 CCAARO CCO[C@H]1COC[C@@H]1NC(=O)C[NH+]1CCCCCC1 ZINC000065488321 348718688 /nfs/dbraw/zinc/71/86/88/348718688.db2.gz LODMADLEHWTMPB-STQMWFEESA-N 1 0 270.373 0.783 50 0 CCAARO CNc1ncccc1CN1CCN2CC[N@H+](C)C[C@@H]2C1 ZINC000065500364 348719706 /nfs/dbraw/zinc/71/97/06/348719706.db2.gz NYNNTPDIMJFSSK-CQSZACIVSA-N 1 0 275.400 0.555 50 0 CCAARO CS(=O)(=O)N[C@H]1CCC[N@H+](CCc2ccncc2)C1 ZINC000065611190 348723983 /nfs/dbraw/zinc/72/39/83/348723983.db2.gz RMGIDLLVLDNYDG-ZDUSSCGKSA-N 1 0 283.397 0.638 50 0 CCAARO [NH3+]C[C@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1 ZINC000065739599 348726282 /nfs/dbraw/zinc/72/62/82/348726282.db2.gz VXIWZOWWQMRVRF-NSHDSACASA-N 1 0 295.314 0.946 50 0 in-vitro CCAARO COC(=O)[C@@H]1C[C@@H]([NH+](C)C)CN1Cc1c[nH]c(C)n1 ZINC000065370773 348711337 /nfs/dbraw/zinc/71/13/37/348711337.db2.gz XLQPXRGQGKYJLE-NEPJUHHUSA-N 1 0 266.345 0.396 50 0 CCAARO COc1ccc(Cl)cc1-n1c(C[NH3+])n[nH]c1=O ZINC000065380592 348711933 /nfs/dbraw/zinc/71/19/33/348711933.db2.gz FFUHMECSMOJFTM-UHFFFAOYSA-N 1 0 254.677 0.681 50 0 CCAARO Cc1nn(CCNC(=O)[C@@H]2C[C@H]([NH3+])CN2C)c(C)c1Cl ZINC000067723461 348783211 /nfs/dbraw/zinc/78/32/11/348783211.db2.gz CCIVWQDFBXACCJ-QWRGUYRKSA-N 1 0 299.806 0.301 50 0 CCAARO Cc1noc(C)c1NC(=O)N[C@H]1C[C@H]2CN(C)CC[N@@H+]2C1 ZINC000067854803 348787264 /nfs/dbraw/zinc/78/72/64/348787264.db2.gz KRTQWQIRHYLNDV-RYUDHWBXSA-N 1 0 293.371 0.801 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]CC(=O)N(C)Cc1cnn(C)c1 ZINC000069486235 348847817 /nfs/dbraw/zinc/84/78/17/348847817.db2.gz NPEUHVPGTMDRFS-GFCCVEGCSA-N 1 0 290.371 0.253 50 0 CCAARO CC(C)[N@@H+]1CC[C@@H](NC(=O)NC[C@@H]2CCCO2)C1 ZINC000069203614 348836520 /nfs/dbraw/zinc/83/65/20/348836520.db2.gz LTSGIXRJTRXFNV-NEPJUHHUSA-N 1 0 255.362 0.947 50 0 CCAARO C[C@@H]([NH2+]C[C@@H]1CN(C)CCO1)C(=O)N1CCCCCC1 ZINC000069585112 348853104 /nfs/dbraw/zinc/85/31/04/348853104.db2.gz DKOAXQBYAZQEAZ-ZIAGYGMSSA-N 1 0 283.416 0.698 50 0 CCAARO C[NH+](C)C[C@H]1CN(C[C@H](O)COCc2ccco2)CCO1 ZINC000069817649 348862495 /nfs/dbraw/zinc/86/24/95/348862495.db2.gz DUVPWERGIYREQO-ZFWWWQNUSA-N 1 0 298.383 0.420 50 0 CCAARO CCn1cc(NC(=O)NCC[N@H+](C)CCOC)cn1 ZINC000069844672 348863451 /nfs/dbraw/zinc/86/34/51/348863451.db2.gz YURCAVXCHLMLHQ-UHFFFAOYSA-N 1 0 269.349 0.603 50 0 CCAARO CS(=O)(=O)NCC1CCN(c2cc[nH+]cc2)CC1 ZINC000070922008 348898846 /nfs/dbraw/zinc/89/88/46/348898846.db2.gz OPSGSBVQZOXOCC-UHFFFAOYSA-N 1 0 269.370 0.847 50 0 CCAARO CC[N@@H+]1C[C@H](O)[C@@H](N(C)C(=O)c2ccc(N)cc2)C1 ZINC000071772318 348911152 /nfs/dbraw/zinc/91/11/52/348911152.db2.gz RNPUWTUMEVDGPM-STQMWFEESA-N 1 0 263.341 0.406 50 0 CCAARO O=C(C[NH2+]CCn1cccn1)NCCOc1ccccc1 ZINC000072267851 348917657 /nfs/dbraw/zinc/91/76/57/348917657.db2.gz XNBFSZCLGNULKE-UHFFFAOYSA-N 1 0 288.351 0.668 50 0 CCAARO C[C@H](O)C[NH+]1CCN(C[C@H](O)c2cccc(F)c2)CC1 ZINC000075132651 349024373 /nfs/dbraw/zinc/02/43/73/349024373.db2.gz OOAATVMBLHIVCC-WFASDCNBSA-N 1 0 282.359 0.858 50 0 CCAARO C[C@H](C(=O)NCCc1cccs1)[N@@H+]1CC[C@@H](O)C1 ZINC000075138958 349024382 /nfs/dbraw/zinc/02/43/82/349024382.db2.gz HOFLMCKXQIUJPF-GHMZBOCLSA-N 1 0 268.382 0.862 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@@H](COC(=O)c2ccnn2C)C1 ZINC000076020427 349063125 /nfs/dbraw/zinc/06/31/25/349063125.db2.gz IBHINSQLVINICD-GFCCVEGCSA-N 1 0 281.356 0.934 50 0 CCAARO Cc1noc(COCC(=O)N2C[C@@H](C)[C@H]([NH+](C)C)C2)n1 ZINC000076050876 349066097 /nfs/dbraw/zinc/06/60/97/349066097.db2.gz ZNOMNZBGXDXLPY-MWLCHTKSSA-N 1 0 282.344 0.303 50 0 CCAARO CN(CC(N)=O)C1CC[NH+](CCc2ccccn2)CC1 ZINC000080968967 349235563 /nfs/dbraw/zinc/23/55/63/349235563.db2.gz CCZRZUVOYRDJPZ-UHFFFAOYSA-N 1 0 276.384 0.506 50 0 CCAARO CC1CCC([N@H+](CC(=O)N2CCNC(=O)C2)C2CC2)CC1 ZINC000079901474 349194411 /nfs/dbraw/zinc/19/44/11/349194411.db2.gz LTHUQRBHHHTQOM-UHFFFAOYSA-N 1 0 293.411 0.988 50 0 CCAARO C[NH+](C)[C@H]1CCCCN(C(=O)c2ccn3nnnc3c2)C1 ZINC000082138684 349291093 /nfs/dbraw/zinc/29/10/93/349291093.db2.gz NOYNPMMIZUOMKO-LBPRGKRZSA-N 1 0 288.355 0.681 50 0 CCAARO C[C@@H]1C[N@H+](C)CCN1Cc1nnnn1-c1ccccc1 ZINC000089939328 349414945 /nfs/dbraw/zinc/41/49/45/349414945.db2.gz KGUIVPCSHUVXJB-GFCCVEGCSA-N 1 0 272.356 0.798 50 0 CCAARO CCC[NH+]1CCN(C(=O)NCCN2CCOCC2)CC1 ZINC000089959087 349415752 /nfs/dbraw/zinc/41/57/52/349415752.db2.gz JDLLPEYKTQOKMX-UHFFFAOYSA-N 1 0 284.404 0.056 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1c1cc(C2CC2)ncn1 ZINC000091305905 180131297 /nfs/dbraw/zinc/13/12/97/180131297.db2.gz QOULASIIYXXUIC-KOLCDFICSA-N 1 0 261.329 0.006 50 0 CCAARO NC(=O)[C@H]1CCC[N@H+](CCNc2nnc(C3CC3)o2)C1 ZINC000091364714 180142249 /nfs/dbraw/zinc/14/22/49/180142249.db2.gz PSZQECSCVVVEEV-JTQLQIEISA-N 1 0 279.344 0.556 50 0 CCAARO CCCc1cnc(C)nc1N1C[C@H]([NH3+])C[C@H]1C(=O)NCC ZINC000091452238 180158994 /nfs/dbraw/zinc/15/89/94/180158994.db2.gz NTZUYHLUMZWPIS-OLZOCXBDSA-N 1 0 291.399 0.780 50 0 CCAARO C[C@@H]1OCC[C@@H]1NC(=O)N1CC[C@H](C[NH+](C)C)C1 ZINC000130485498 350239070 /nfs/dbraw/zinc/23/90/70/350239070.db2.gz MCFJXOFFQZTADB-TUAOUCFPSA-N 1 0 255.362 0.757 50 0 CCAARO COC[C@]1(O)CCN(C(=O)C[NH+]2CCCC2)CC1(C)C ZINC000091830590 180266104 /nfs/dbraw/zinc/26/61/04/180266104.db2.gz WQHNBRSVFGEMSH-OAHLLOKOSA-N 1 0 284.400 0.718 50 0 CCAARO CC(C)OCCS(=O)(=O)N1CC[C@@H]([NH3+])C[C@@H]1C ZINC000131800835 350287803 /nfs/dbraw/zinc/28/78/03/350287803.db2.gz JFPOFGLNTMLYEN-WDEREUQCSA-N 1 0 264.391 0.553 50 0 CCAARO CCOCC(=O)N1C[C@@H](CO)C[C@H](C[NH+]2CCCC2)C1 ZINC000092065509 180315905 /nfs/dbraw/zinc/31/59/05/180315905.db2.gz PDWGQBHYVKUCOU-KGLIPLIRSA-N 1 0 284.400 0.576 50 0 CCAARO CNC(=O)c1cccc(C(=O)N2CCC[C@H]([NH2+]C)C2)c1 ZINC000151043142 350490597 /nfs/dbraw/zinc/49/05/97/350490597.db2.gz GVNUVQGZMIXVFN-ZDUSSCGKSA-N 1 0 275.352 0.870 50 0 CCAARO C[C@@H]([NH2+]CCN1C[C@@H](C)O[C@@H](C)C1)C(=O)N1CCCC1 ZINC000106622048 186129374 /nfs/dbraw/zinc/12/93/74/186129374.db2.gz VBOGQKHYMPBJFN-HZSPNIEDSA-N 1 0 283.416 0.696 50 0 CCAARO C[C@@H]1CN(C(=O)CCn2ccccc2=O)C[C@H](C)[NH2+]1 ZINC000154188247 350578701 /nfs/dbraw/zinc/57/87/01/350578701.db2.gz XRJZHZPTQSKQTF-TXEJJXNPSA-N 1 0 263.341 0.447 50 0 CCAARO O=c1[nH]nc2n1CC[N@H+](C1CCSCC1)CC2 ZINC000169790047 350840594 /nfs/dbraw/zinc/84/05/94/350840594.db2.gz IAEXPKMPUIEUHY-UHFFFAOYSA-N 1 0 254.359 0.325 50 0 CCAARO O=C(NCC1CC1)c1cn(CC[C@@H]2CCCC[NH2+]2)nn1 ZINC000169793080 350840815 /nfs/dbraw/zinc/84/08/15/350840815.db2.gz BQCYQYJJVLUIPG-LBPRGKRZSA-N 1 0 277.372 0.950 50 0 CCAARO CCOC(CN1CC[NH+](C[C@@H](O)CC)CC1)OCC ZINC000170595552 350846756 /nfs/dbraw/zinc/84/67/56/350846756.db2.gz PWPXRTCUYLGJRR-ZDUSSCGKSA-N 1 0 274.405 0.774 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCCC[C@H](N2CCN(C)CC2)C1 ZINC000182901568 351371437 /nfs/dbraw/zinc/37/14/37/351371437.db2.gz FLOHYDCWSPRKIA-GJZGRUSLSA-N 1 0 285.432 0.096 50 0 CCAARO O=C(NC[C@@H](O)c1ccc(Cl)cc1)[C@H]1C[NH2+]CCO1 ZINC000187372750 351540256 /nfs/dbraw/zinc/54/02/56/351540256.db2.gz QXQNJZHOLATLSH-VXGBXAGGSA-N 1 0 284.743 0.478 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)N[C@H]1C[NH2+]CC[C@@H]1C ZINC000193406443 351826543 /nfs/dbraw/zinc/82/65/43/351826543.db2.gz FCBCVFWLGWWMKD-XVKPBYJWSA-N 1 0 273.358 0.568 50 0 CCAARO C[C@H]([NH3+])[C@H]1CCCCN1C(=O)c1cc(C(N)=O)cn1C ZINC000122223925 187022025 /nfs/dbraw/zinc/02/20/25/187022025.db2.gz RGVQFWUDCFEBDF-GXSJLCMTSA-N 1 0 278.356 0.466 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1scnc1C1CC1 ZINC000195553998 351918366 /nfs/dbraw/zinc/91/83/66/351918366.db2.gz ADKAAXLNCUDIDD-IUCAKERBSA-N 1 0 267.354 0.737 50 0 CCAARO Cc1ccc(C(=O)N2CCN([C@@H]3CC[NH2+]C3)CC2)cc1O ZINC000215407875 351935557 /nfs/dbraw/zinc/93/55/57/351935557.db2.gz KBKVWRKYPBNHQQ-CQSZACIVSA-N 1 0 289.379 0.820 50 0 CCAARO CC[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CCC[C@@H]([NH3+])C1 ZINC000216432824 351941916 /nfs/dbraw/zinc/94/19/16/351941916.db2.gz FBJCMJYRLBRDKD-GMTAPVOTSA-N 1 0 253.346 0.241 50 0 CCAARO [NH3+][C@H]1[C@H]2CCO[C@H]2[C@@H]1NC(=O)c1cccc(-n2cccn2)c1 ZINC000219508374 351968439 /nfs/dbraw/zinc/96/84/39/351968439.db2.gz SFKHHDCTZRCRRX-LXTVHRRPSA-N 1 0 298.346 0.717 50 0 CCAARO Nc1nc(NCC2(CO)CCC2)cc(C2CC([NH3+])C2)n1 ZINC000223586460 351988185 /nfs/dbraw/zinc/98/81/85/351988185.db2.gz LESWREBDXMTVKT-UHFFFAOYSA-N 1 0 277.372 0.838 50 0 CCAARO O=c1cc(N2CCC(O)CC2)cnn1[C@H]1CCC[NH2+]C1 ZINC000225391536 352003922 /nfs/dbraw/zinc/00/39/22/352003922.db2.gz GCWRNFLXHUWVJI-NSHDSACASA-N 1 0 278.356 0.129 50 0 CCAARO CC[N@H+]1C[C@H](NS(=O)(=O)N2CCCC2)[C@@H](C)C1 ZINC000229310488 352089339 /nfs/dbraw/zinc/08/93/39/352089339.db2.gz KOTXHQUPBUQKAQ-QWRGUYRKSA-N 1 0 261.391 0.257 50 0 CCAARO CN(Cc1ccccc1)C[C@H](O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000229317194 352089842 /nfs/dbraw/zinc/08/98/42/352089842.db2.gz IRFGNEMDWWWVJJ-CVEARBPZSA-N 1 0 278.396 0.936 50 0 CCAARO Cc1cnn([C@H](C)[C@H](C)[NH2+]C[C@@H](O)CN2CCOCC2)c1 ZINC000229570811 352092542 /nfs/dbraw/zinc/09/25/42/352092542.db2.gz VOPQICIVIIFJFC-RRFJBIMHSA-N 1 0 296.415 0.424 50 0 CCAARO CC(C)C[N@@H+]1CC[C@@H](C(=O)N(CC[NH+](C)C)CC(=O)[O-])C1 ZINC000236769703 352211657 /nfs/dbraw/zinc/21/16/57/352211657.db2.gz UQXXAKCYMVMOEI-CYBMUJFWSA-N 1 0 299.415 0.439 50 0 CCAARO CCN1CCO[C@@H](C(=O)N2CCCC[C@@H]2C[NH3+])C1 ZINC000236897782 352224993 /nfs/dbraw/zinc/22/49/93/352224993.db2.gz YYLOIHDFBXUYLH-VXGBXAGGSA-N 1 0 255.362 0.047 50 0 CCAARO COc1cccc(OCCNC(=O)[C@@H]2CC[NH2+]C2)c1 ZINC000237284657 352257411 /nfs/dbraw/zinc/25/74/11/352257411.db2.gz QFFVLIQNCQRWEK-LLVKDONJSA-N 1 0 264.325 0.800 50 0 CCAARO C[C@@H]1COC[C@H](C)N1C(=O)C[NH2+]C[C@@H]1CCCO1 ZINC000237634833 352277082 /nfs/dbraw/zinc/27/70/82/352277082.db2.gz PZPYXGJCOLKBLC-TUAOUCFPSA-N 1 0 256.346 0.391 50 0 CCAARO CNC(=O)c1ccc(/C=C/C(=O)N2CC[C@@H]([NH3+])C2)cc1 ZINC000237174237 352249761 /nfs/dbraw/zinc/24/97/61/352249761.db2.gz ZGZWIXWFQLSKCJ-WXJAXGNASA-N 1 0 273.336 0.619 50 0 CCAARO COCCOc1cccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000237184939 352250317 /nfs/dbraw/zinc/25/03/17/352250317.db2.gz NCETYZLCWMGOSS-OCCSQVGLSA-N 1 0 294.351 0.051 50 0 CCAARO [NH3+][C@H]1CCC[C@H](C(=O)N2CCN(Cc3ccon3)CC2)C1 ZINC000238035994 352295146 /nfs/dbraw/zinc/29/51/46/352295146.db2.gz IREKOJIGGKCXKH-STQMWFEESA-N 1 0 292.383 0.836 50 0 CCAARO C[N@@H+]1CCC[C@H](CNC(=O)NC[C@H]2CCCO2)C1 ZINC000247114842 352399785 /nfs/dbraw/zinc/39/97/85/352399785.db2.gz KXXIMSJKARLUEM-VXGBXAGGSA-N 1 0 255.362 0.806 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N[C@@H]1CCC[C@@H](C(N)=O)C1 ZINC000246977594 352391415 /nfs/dbraw/zinc/39/14/15/352391415.db2.gz HCAZMJVOVJBPIV-GHMZBOCLSA-N 1 0 255.362 0.487 50 0 CCAARO O=C(N[C@@H]1CC[N@@H+]2CCCC[C@@H]12)[C@H]1CCS(=O)(=O)C1 ZINC000247527044 352419348 /nfs/dbraw/zinc/41/93/48/352419348.db2.gz ZTDOFYWIYYORKQ-TUAOUCFPSA-N 1 0 286.397 0.164 50 0 CCAARO OCC[C@@H]1CCCC[N@@H+]1C[C@@H](O)COC[C@H]1CCCO1 ZINC000247729933 352424957 /nfs/dbraw/zinc/42/49/57/352424957.db2.gz GMSIBAZBZPSFCX-RRFJBIMHSA-N 1 0 287.400 0.780 50 0 CCAARO Cn1cc([C@@H]2C[C@@H]2C(=O)N[C@H]2CCc3nccn3C2)cn1 ZINC000248134874 352432320 /nfs/dbraw/zinc/43/23/20/352432320.db2.gz ODPBJRRSALEBSZ-AVGNSLFASA-N 1 0 285.351 0.851 50 0 CCAARO CCN(C)c1cc(N2CCN3CC[N@H+](C)C[C@H]3C2)ncn1 ZINC000248243027 352433975 /nfs/dbraw/zinc/43/39/75/352433975.db2.gz IBYHALWLYAZVAH-ZDUSSCGKSA-N 1 0 290.415 0.369 50 0 CCAARO COC[C@H](C)C[N@H+](C)C[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000252511361 352518743 /nfs/dbraw/zinc/51/87/43/352518743.db2.gz FXGSTDGQLPGAMF-CHWSQXEVSA-N 1 0 292.445 0.872 50 0 CCAARO CCC[N@@H+]1C[C@@H](CO)[C@H](NC(=O)c2cccnc2)C1 ZINC000257195775 352551331 /nfs/dbraw/zinc/55/13/31/352551331.db2.gz WWQNQGHEVNQBSH-QWHCGFSZSA-N 1 0 263.341 0.514 50 0 CCAARO COCC(=O)N[C@@H]1C[N@H+](Cc2cccc(C)c2)C[C@H]1CO ZINC000253394644 352531855 /nfs/dbraw/zinc/53/18/55/352531855.db2.gz AEYFLEAWEYIFFT-LSDHHAIUSA-N 1 0 292.379 0.550 50 0 CCAARO C[N@@H+]1CCC[C@H]1C(=O)N1CCC[C@H]1Cn1cccn1 ZINC000257365629 352553567 /nfs/dbraw/zinc/55/35/67/352553567.db2.gz BDCQWHFLPYGNGG-STQMWFEESA-N 1 0 262.357 0.968 50 0 CCAARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)C[C@H]2CCCCO2)C1 ZINC000257366241 352553739 /nfs/dbraw/zinc/55/37/39/352553739.db2.gz OVRHXNZGMZLQJA-YNEHKIRRSA-N 1 0 290.429 0.815 50 0 CCAARO [NH3+]CC1(C(=O)N2CCN(C3CC3)CC2)CCCC1 ZINC000044763404 303369005 /nfs/dbraw/zinc/36/90/05/303369005.db2.gz YIZBISXVNNXDBT-UHFFFAOYSA-N 1 0 251.374 0.812 50 0 CCAARO C[N@H+](C[C@@H](O)Cn1nc(C(F)(F)F)ccc1=O)C1CC1 ZINC000290735280 353745959 /nfs/dbraw/zinc/74/59/59/353745959.db2.gz GKDXYWVOKAOLRR-SECBINFHSA-N 1 0 291.273 0.717 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)C2([NH3+])CCCCC2)CC1=O ZINC000299753164 354046415 /nfs/dbraw/zinc/04/64/15/354046415.db2.gz XCWXBHHOMWJQNK-WOPDTQHZSA-N 1 0 279.384 0.774 50 0 CCAARO Cc1c(C(=O)NCCC[N@@H+]2CCC[C@@H](O)C2)ccn1C ZINC000299769332 354049783 /nfs/dbraw/zinc/04/97/83/354049783.db2.gz MEDMEOYVVRJIEK-CYBMUJFWSA-N 1 0 279.384 0.910 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)Nc1cn(C)nn1 ZINC000299786796 354052853 /nfs/dbraw/zinc/05/28/53/354052853.db2.gz NJTZBPWOKHYUDX-UHFFFAOYSA-N 1 0 275.316 0.752 50 0 CCAARO COC(=O)[C@@]12C[NH2+]C[C@@H]1CN(C(=O)OC(C)(C)C)C2 ZINC000309835323 354187138 /nfs/dbraw/zinc/18/71/38/354187138.db2.gz IJSXTUMCGDQTGI-NOZJJQNGSA-N 1 0 270.329 0.616 50 0 CCAARO C[N@@H+]1CC[C@@H](NC(=O)CC(N)=O)[C@@H]1c1ccccc1 ZINC000270618352 283046305 /nfs/dbraw/zinc/04/63/05/283046305.db2.gz GSKKMWGKERMKIR-RISCZKNCSA-N 1 0 261.325 0.423 50 0 CCAARO OCc1cn([C@@H]2CCC[N@H+](CC[C@H]3CCCO3)C2)nn1 ZINC000328795979 202061030 /nfs/dbraw/zinc/06/10/30/202061030.db2.gz UKAXBDAAEHPZCU-ZIAGYGMSSA-N 1 0 280.372 0.976 50 0 CCAARO O=C1NCCN1CC[NH+]1CCC([C@H]2CCCO2)CC1 ZINC000367988750 357301473 /nfs/dbraw/zinc/30/14/73/357301473.db2.gz MTAOZNSAYDKLJI-CYBMUJFWSA-N 1 0 267.373 0.903 50 0 CCAARO CCN1CC[NH2+]C2(CCC3(CC2)OCCO3)C1=O ZINC000382739085 357715549 /nfs/dbraw/zinc/71/55/49/357715549.db2.gz CAASQIUZOUHREF-UHFFFAOYSA-N 1 0 254.330 0.494 50 0 CCAARO CNC(=O)C[NH+]1CCC(OC[C@H]2CCCO2)CC1 ZINC000083690192 283317556 /nfs/dbraw/zinc/31/75/56/283317556.db2.gz BNCYJSGOKGJRSE-GFCCVEGCSA-N 1 0 256.346 0.392 50 0 CCAARO COCC[N@@H+]1CC[C@@H](C(=O)NCC2(CO)CCC2)C1 ZINC000584885864 359225456 /nfs/dbraw/zinc/22/54/56/359225456.db2.gz HBBGROOJRNAXCF-GFCCVEGCSA-N 1 0 270.373 0.234 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@H](CO)C1)c1cncc(O)c1 ZINC000584886698 359226594 /nfs/dbraw/zinc/22/65/94/359226594.db2.gz MPUMINXZSPNXBJ-NSHDSACASA-N 1 0 279.340 0.221 50 0 CCAARO C[NH+](C)CC1(O)CCN(C(=O)C[C@@H]2CCCOC2)CC1 ZINC000584890944 359230001 /nfs/dbraw/zinc/23/00/01/359230001.db2.gz DBHKLPKFIMVTKZ-ZDUSSCGKSA-N 1 0 284.400 0.718 50 0 CCAARO Cn1cc2ncn(CC[C@H]3CCC[N@@H+]3C)c(=O)c2n1 ZINC000584893809 359233999 /nfs/dbraw/zinc/23/39/99/359233999.db2.gz OPZYCCJNKSVJOS-SNVBAGLBSA-N 1 0 261.329 0.614 50 0 CCAARO CN1CCC(CNC(=O)Cn2cccc2)([NH+](C)C)CC1 ZINC000584894626 359236214 /nfs/dbraw/zinc/23/62/14/359236214.db2.gz DPBRHBPZAPOUBJ-UHFFFAOYSA-N 1 0 278.400 0.630 50 0 CCAARO O=C([C@@H]1C=CC[NH2+]1)N1CCC(Oc2ncccn2)CC1 ZINC000584900687 359240736 /nfs/dbraw/zinc/24/07/36/359240736.db2.gz LPXBASKXJFFLFZ-LBPRGKRZSA-N 1 0 274.324 0.374 50 0 CCAARO O=C(N[C@H]1C[NH2+]CC[C@@H]1CO)OCc1ccccc1 ZINC000584904628 359244505 /nfs/dbraw/zinc/24/45/05/359244505.db2.gz PPUYMKVLQPLGDY-OLZOCXBDSA-N 1 0 264.325 0.883 50 0 CCAARO O=C1NCC[C@@H]1[N@@H+]1C[C@@H]2C[C@H]1CN2Cc1ccccc1 ZINC000585136399 359251343 /nfs/dbraw/zinc/25/13/43/359251343.db2.gz DTUTWEUQXUFFLE-KKUMJFAQSA-N 1 0 271.364 0.834 50 0 CCAARO [NH3+]Cc1nnnn1-c1cccc(Br)c1 ZINC000054744276 283531909 /nfs/dbraw/zinc/53/19/09/283531909.db2.gz LGSICWUEUKNQKA-UHFFFAOYSA-N 1 0 254.091 0.884 50 0 CCAARO COc1ncnc(OC)c1C(=O)N[C@@H]1CCC[C@H]1C[NH3+] ZINC000178148781 189093227 /nfs/dbraw/zinc/09/32/27/189093227.db2.gz ITEJOTWYUSDJRH-DTWKUNHWSA-N 1 0 280.328 0.351 50 0 CCAARO COCCOc1ccc(C(=O)N2CC[C@@H]([NH3+])C2)cc1 ZINC000178350447 189109338 /nfs/dbraw/zinc/10/93/38/189109338.db2.gz GUFCIEMGYWKXFF-GFCCVEGCSA-N 1 0 264.325 0.885 50 0 CCAARO COC[C@@H]1CN(C(=O)[C@@H]2C[C@H]3CCCC[C@@H]3[NH2+]2)CCO1 ZINC000299746979 200854768 /nfs/dbraw/zinc/85/47/68/200854768.db2.gz BRGMZSWPVHEDNT-RFGFWPKPSA-N 1 0 282.384 0.781 50 0 CCAARO C[C@@H]1OCC[C@@H]1[NH2+]C[C@@H]1CC[C@@H](C(=O)N(C)C)O1 ZINC000195549927 189678294 /nfs/dbraw/zinc/67/82/94/189678294.db2.gz CKOCENJACXPUIT-BJDJZHNGSA-N 1 0 256.346 0.389 50 0 CCAARO Cc1ccccc1S(=O)(=O)N1C[C@H](O)[C@@H]([NH+](C)C)C1 ZINC000632350058 370999525 /nfs/dbraw/zinc/99/95/25/370999525.db2.gz UGUJOEQKINJKLM-RYUDHWBXSA-N 1 0 284.381 0.290 50 0 CCAARO CC(C)c1nc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cs1 ZINC000236841871 189847987 /nfs/dbraw/zinc/84/79/87/189847987.db2.gz ADDAGWYQUKNMLO-UWVGGRQHSA-N 1 0 269.370 0.606 50 0 CCAARO [NH3+]C[C@H]1CCCN1C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000238043424 189898173 /nfs/dbraw/zinc/89/81/73/189898173.db2.gz VNAHFTCVOCZILK-RKDXNWHRSA-N 1 0 293.289 0.347 50 0 CCAARO C[C@H](COCC(F)(F)F)NC(=O)[C@H]1CC[NH2+]C1 ZINC000239882237 189902421 /nfs/dbraw/zinc/90/24/21/189902421.db2.gz DAQJUKJHJRXUJL-SFYZADRCSA-N 1 0 254.252 0.680 50 0 CCAARO Cc1ccccc1OCCCN(C)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000253393018 189987687 /nfs/dbraw/zinc/98/76/87/189987687.db2.gz VGFKVHIWNAONCJ-KGLIPLIRSA-N 1 0 292.379 0.945 50 0 CCAARO C[C@@H]1CCC[C@@H]1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000022823079 388796823 /nfs/dbraw/zinc/79/68/23/388796823.db2.gz IPEVRAKFVVFBAI-MCIONIFRSA-N 1 0 256.390 0.800 50 0 CCAARO O=C(c1cn(CC[NH+]2CCCCC2)nn1)N1CCCCO1 ZINC000011661882 388773557 /nfs/dbraw/zinc/77/35/57/388773557.db2.gz FLIILRZXNPLBJL-UHFFFAOYSA-N 1 0 293.371 0.932 50 0 CCAARO CC(C)NC(=O)C(=O)NCC1CC[NH+](C(C)C)CC1 ZINC000012441406 388784943 /nfs/dbraw/zinc/78/49/43/388784943.db2.gz MKNKXARWLKLSKH-UHFFFAOYSA-N 1 0 269.389 0.748 50 0 CCAARO Cn1c(C[N@H+](C)C2CCCC2)cc(=O)n(C)c1=O ZINC000032863686 388833237 /nfs/dbraw/zinc/83/32/37/388833237.db2.gz HQVDTPVDYGBBPS-UHFFFAOYSA-N 1 0 251.330 0.458 50 0 CCAARO O=C(NCCCN1CCc2ccccc21)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040831578 388856334 /nfs/dbraw/zinc/85/63/34/388856334.db2.gz TXUUXWQWFCKEME-KBPBESRZSA-N 1 0 289.379 0.278 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CCCC[C@@H]2C[NH3+])C[C@H](C)O1 ZINC000044556845 388871230 /nfs/dbraw/zinc/87/12/30/388871230.db2.gz JVMNRJRIUKCJLM-GRYCIOLGSA-N 1 0 291.417 0.154 50 0 CCAARO C[C@@H]1CCC[N@H+](CCNC(=O)Cn2ccccc2=O)C1 ZINC000046862642 388876686 /nfs/dbraw/zinc/87/66/86/388876686.db2.gz IJWAFXIWPGXRNI-CYBMUJFWSA-N 1 0 277.368 0.696 50 0 CCAARO CC1CC[NH+](CCNC(=O)Cn2ccccc2=O)CC1 ZINC000046956278 388877967 /nfs/dbraw/zinc/87/79/67/388877967.db2.gz UCHQTMDZCUQEAB-UHFFFAOYSA-N 1 0 277.368 0.696 50 0 CCAARO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CC[C@H](c2ccccc2)C1 ZINC000050600249 388926498 /nfs/dbraw/zinc/92/64/98/388926498.db2.gz CSVVWRHYVBECOO-IHRRRGAJSA-N 1 0 260.337 0.725 50 0 CCAARO COCC[N@H+](C)CCNC(=O)Cc1c(C)nn(C)c1C ZINC000069560529 388950927 /nfs/dbraw/zinc/95/09/27/388950927.db2.gz YQGTWLGHGCGRNP-UHFFFAOYSA-N 1 0 282.388 0.274 50 0 CCAARO CN1CCO[C@H](C(=O)N2CCC[N@@H+]3CCC[C@@H]3C2)C1 ZINC000081306135 389000429 /nfs/dbraw/zinc/00/04/29/389000429.db2.gz NKWYMAHCDKLDKM-OLZOCXBDSA-N 1 0 267.373 0.014 50 0 CCAARO CN(CC1CC1)S(=O)(=O)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000096427697 389060947 /nfs/dbraw/zinc/06/09/47/389060947.db2.gz ZBDHDUJZHDHYGT-GFCCVEGCSA-N 1 0 287.429 0.647 50 0 CCAARO COCCN1[C@@H](C)CN(C(=O)C2CC[NH2+]CC2)C[C@@H]1C ZINC000237116560 389181383 /nfs/dbraw/zinc/18/13/83/389181383.db2.gz ZLFGBXQGSCXKTN-STQMWFEESA-N 1 0 283.416 0.554 50 0 CCAARO CC(C)N(CC(N)=O)CC(=O)N1CCO[C@@H]2CCCC[C@H]21 ZINC000230168150 389158322 /nfs/dbraw/zinc/15/83/22/389158322.db2.gz VGHCSQJMUFWCJU-CHWSQXEVSA-N 1 0 297.399 0.352 50 0 CCAARO CC(C)[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC[C@@H]([NH3+])C1 ZINC000236622357 389170016 /nfs/dbraw/zinc/17/00/16/389170016.db2.gz NQXXTRZVFANZCG-GMTAPVOTSA-N 1 0 253.346 0.097 50 0 CCAARO CCOCC[N@H+](C)C[C@](O)(C(N)=O)c1ccccc1 ZINC000408524289 389373486 /nfs/dbraw/zinc/37/34/86/389373486.db2.gz RZQRMPVMQDQSKN-CQSZACIVSA-N 1 0 266.341 0.328 50 0 CCAARO [NH3+]C[C@@H]1CCN(C(=O)c2cnn(-c3ccc(F)cc3)n2)C1 ZINC000178553472 389610185 /nfs/dbraw/zinc/61/01/85/389610185.db2.gz PCGRGDWRFIJISK-JTQLQIEISA-N 1 0 289.314 0.827 50 0 CCAARO Cc1ccc(C(=O)NC[C@H]2COCC[N@H+](C)C2)c(=O)n1C ZINC000426488423 389668972 /nfs/dbraw/zinc/66/89/72/389668972.db2.gz VZFADMBVKYRZLK-GFCCVEGCSA-N 1 0 293.367 0.002 50 0 CCAARO CCc1nc(CNC(=O)N2CCC[C@@]3(CC[NH2+]C3)C2)no1 ZINC000426581337 389673298 /nfs/dbraw/zinc/67/32/98/389673298.db2.gz UQCVHZBBELUJNX-AWEZNQCLSA-N 1 0 293.371 0.917 50 0 CCAARO Cc1cnc(CSc2nnc(C[NH3+])n2C)cn1 ZINC000426615177 389674229 /nfs/dbraw/zinc/67/42/29/389674229.db2.gz PWHFCAPZDMJFKF-UHFFFAOYSA-N 1 0 250.331 0.665 50 0 CCAARO CCCn1cnnc1CN(C)C(=O)NCc1ncc[nH]1 ZINC000426728303 389677897 /nfs/dbraw/zinc/67/78/97/389677897.db2.gz REOGPVSGPTYDDU-UHFFFAOYSA-N 1 0 277.332 0.753 50 0 CCAARO Cc1cnn(C)c1S(=O)(=O)N[C@@H](C[NH3+])C1CCCC1 ZINC000420432949 390002552 /nfs/dbraw/zinc/00/25/52/390002552.db2.gz HXOQNTIYSYFUSG-NSHDSACASA-N 1 0 286.401 0.524 50 0 CCAARO CNC(=O)c1ccc(/C=C\C(=O)N2CC[NH2+][C@H](C)C2)cc1 ZINC000493380189 390124442 /nfs/dbraw/zinc/12/44/42/390124442.db2.gz FYOQPDYUOPESQK-VVEJJEBESA-N 1 0 287.363 0.880 50 0 CCAARO CC(C)S(=O)(=O)NC[C@H]1CCC[N@H+](CC(C)(C)O)C1 ZINC000095395032 184965175 /nfs/dbraw/zinc/96/51/75/184965175.db2.gz YNMJKLTUTCGPRQ-GFCCVEGCSA-N 1 0 292.445 0.797 50 0 CCAARO COc1ncccc1C[NH+]1C[C@@H](CO)[C@H](CO)C1 ZINC000528598232 390760021 /nfs/dbraw/zinc/76/00/21/390760021.db2.gz IBBMQVXRGLBPQQ-RYUDHWBXSA-N 1 0 252.314 0.123 50 0 CCAARO CS(=O)(=O)NCc1ccc(NC(=O)[C@H]2CCC[NH2+]2)cc1 ZINC000237387231 131027146 /nfs/dbraw/zinc/02/71/46/131027146.db2.gz AGQYTPMRTRGNAE-GFCCVEGCSA-N 1 0 297.380 0.426 50 0 CCAARO Cc1ncc(S(=O)(=O)N[C@@H]2C[NH2+]CC[C@H]2C)s1 ZINC000262740045 131257298 /nfs/dbraw/zinc/25/72/98/131257298.db2.gz BUBWPENVCVNITF-VXNVDRBHSA-N 1 0 275.399 0.728 50 0 CCAARO C[NH2+][C@@H](C)C(=O)N1CCN(c2ccccc2OC)C(=O)C1 ZINC000091908360 135074417 /nfs/dbraw/zinc/07/44/17/135074417.db2.gz TVOYHQAQDUVZPA-NSHDSACASA-N 1 0 291.351 0.478 50 0 CCAARO CC(C)CC[N@@H+]1CCN2C(=O)[C@@H]3CSCN3C(=O)[C@H]2C1 ZINC000014741925 397374154 /nfs/dbraw/zinc/37/41/54/397374154.db2.gz AWQAELAGGBXCEC-NEPJUHHUSA-N 1 0 297.424 0.460 50 0 CCAARO CN1CC(=O)N2CC[N@H+](CC3CCCCC3)C[C@@H]2C1=O ZINC000014540230 397374343 /nfs/dbraw/zinc/37/43/43/397374343.db2.gz PBSKGNLMBSNXDK-CYBMUJFWSA-N 1 0 279.384 0.552 50 0 CCAARO C[C@@H](C(=O)N1CCC[C@H](C(N)=O)C1)[NH+]1CCCCCC1 ZINC000025408365 286751519 /nfs/dbraw/zinc/75/15/19/286751519.db2.gz GCZKGUYTRVPUHI-STQMWFEESA-N 1 0 281.400 0.975 50 0 CCAARO CC(C)(CO)[NH2+]C[C@H](O)COc1ccc(F)cc1 ZINC000002143901 169776763 /nfs/dbraw/zinc/77/67/63/169776763.db2.gz ZVJFFEJXYIXYEN-NSHDSACASA-N 1 0 257.305 0.926 50 0 CCAARO Cc1ccc(N2CC(N)=C([n+]3ccn(C)c3)C2=O)cc1 ZINC000004864870 170032857 /nfs/dbraw/zinc/03/28/57/170032857.db2.gz UZWYHRAZJHUSOJ-UHFFFAOYSA-O 1 0 269.328 0.795 50 0 CCAARO CC[NH2+]CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000006045765 170171903 /nfs/dbraw/zinc/17/19/03/170171903.db2.gz XUKYWXUKEIMGAH-UHFFFAOYSA-N 1 0 285.369 0.485 50 0 CCAARO COc1ccc(C[NH2+]CCOCCO)cc1OC ZINC000006582943 170215684 /nfs/dbraw/zinc/21/56/84/170215684.db2.gz QFQGJHUIAMXWFO-UHFFFAOYSA-N 1 0 255.314 0.802 50 0 CCAARO COC(=O)c1ccc(NC(=O)C[NH2+]C(C)(C)CO)cc1 ZINC000007015208 170262494 /nfs/dbraw/zinc/26/24/94/170262494.db2.gz WVDLOQUOBXKQSL-UHFFFAOYSA-N 1 0 280.324 0.772 50 0 CCAARO CC[N@@H+]1CCC[C@](O)(CN2C[C@@H](C)O[C@@H](C)C2)C1 ZINC000046087898 411639715 /nfs/dbraw/zinc/63/97/15/411639715.db2.gz MUSALSZMBZNHGT-HZSPNIEDSA-N 1 0 256.390 0.942 50 0 CCAARO CC[NH+]1CCN(c2ncnc(N(C)CCOC)c2N)CC1 ZINC000104914714 411698083 /nfs/dbraw/zinc/69/80/83/411698083.db2.gz DXGMYCDXBDNAOD-UHFFFAOYSA-N 1 0 294.403 0.283 50 0 CCAARO CCN(CC[NH+](C)C)c1cc([C@@H]2CCOC2)nc(N)n1 ZINC000426438692 411819042 /nfs/dbraw/zinc/81/90/42/411819042.db2.gz MRMVUQRRLUUDFH-LLVKDONJSA-N 1 0 279.388 0.951 50 0 CCAARO Nc1n[nH]c(CC[NH2+]C2CSCCSC2)n1 ZINC000534653013 411829517 /nfs/dbraw/zinc/82/95/17/411829517.db2.gz KZTXAMURMSNASI-UHFFFAOYSA-N 1 0 259.404 0.368 50 0 CCAARO c1ccc(OCC[NH2+]CCN2CCOCC2)cc1 ZINC000020293433 171134477 /nfs/dbraw/zinc/13/44/77/171134477.db2.gz GTHWMAOCYRZKQV-UHFFFAOYSA-N 1 0 250.342 0.987 50 0 CCAARO COc1cccc(N2C[C@H](C(=O)NCC[NH3+])CC2=O)c1 ZINC000020728365 171270816 /nfs/dbraw/zinc/27/08/16/171270816.db2.gz HYQGXDKSKYTVCL-SNVBAGLBSA-N 1 0 277.324 0.123 50 0 CCAARO C[C@@H]1C[C@H](C)CN(C(=O)C[NH+]2CCC(C(N)=O)CC2)C1 ZINC000020940542 171281748 /nfs/dbraw/zinc/28/17/48/171281748.db2.gz LABRENKXNOXAQI-TXEJJXNPSA-N 1 0 281.400 0.688 50 0 CCAARO CC[NH+]1CCN(CC(=O)Nc2ccc(F)c(N)c2)CC1 ZINC000022211367 171373406 /nfs/dbraw/zinc/37/34/06/171373406.db2.gz XNAJOMBIZKXPKP-UHFFFAOYSA-N 1 0 280.347 0.984 50 0 CCAARO Cc1nnsc1C(=O)NCC1CC[NH+](C)CC1 ZINC000038572846 174147492 /nfs/dbraw/zinc/14/74/92/174147492.db2.gz UUNAQPUEYRMJSF-UHFFFAOYSA-N 1 0 254.359 0.918 50 0 CCAARO C[NH2+]CC(=O)N(C)C[C@H]1COc2ccccc2O1 ZINC000040420130 174257180 /nfs/dbraw/zinc/25/71/80/174257180.db2.gz HFONDWNGKZAAEK-JTQLQIEISA-N 1 0 250.298 0.504 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)c2cccc3c2OCCO3)CCO1 ZINC000041161931 174503593 /nfs/dbraw/zinc/50/35/93/174503593.db2.gz YHXMOYGTXALHJE-SNVBAGLBSA-N 1 0 278.308 0.258 50 0 CCAARO C[NH+]1CCN(CCn2cnc3ccc(F)cc3c2=O)CC1 ZINC000042460237 174751075 /nfs/dbraw/zinc/75/10/75/174751075.db2.gz MMSLDXIACSWVEZ-UHFFFAOYSA-N 1 0 290.342 0.783 50 0 CCAARO COc1ccc(CN(C)C(=O)[C@@H]2C[NH2+]CCO2)cc1F ZINC000043709305 175102390 /nfs/dbraw/zinc/10/23/90/175102390.db2.gz XSBDDFFJZIQQFP-ZDUSSCGKSA-N 1 0 282.315 0.781 50 0 CCAARO CC1CC[NH+](CCNS(=O)(=O)c2cnn(C)c2)CC1 ZINC000046034431 175390567 /nfs/dbraw/zinc/39/05/67/175390567.db2.gz SEUNGSDMMFAALY-UHFFFAOYSA-N 1 0 286.401 0.430 50 0 CCAARO C[N@H+](CC(=O)N[C@@H]1CCCCNC1=O)C1CCCC1 ZINC000046054733 175391463 /nfs/dbraw/zinc/39/14/63/175391463.db2.gz PHEJGQJPINXQLA-GFCCVEGCSA-N 1 0 267.373 0.646 50 0 CCAARO CC(C)C[C@@H](C[NH+](C)C)NC(=O)Cn1ccccc1=O ZINC000048366504 175430912 /nfs/dbraw/zinc/43/09/12/175430912.db2.gz MSWZVASFXYQXTD-ZDUSSCGKSA-N 1 0 279.384 0.941 50 0 CCAARO CC(C)CC[NH+]1CCN(C(=O)c2nccnc2N)CC1 ZINC000048963434 175456543 /nfs/dbraw/zinc/45/65/43/175456543.db2.gz DFLHDCNXEKRIRF-UHFFFAOYSA-N 1 0 277.372 0.863 50 0 CCAARO O=C(NCc1ccc(F)c(Cl)c1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000053156989 175543378 /nfs/dbraw/zinc/54/33/78/175543378.db2.gz WYEMWIMLVUTQGL-KCJUWKMLSA-N 1 0 272.707 0.818 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](Nc2cncc(C(=O)N3CCOCC3)n2)C1 ZINC000067642366 175780143 /nfs/dbraw/zinc/78/01/43/175780143.db2.gz AMJJDIZGHXLFPD-GHMZBOCLSA-N 1 0 291.355 0.241 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1cc(C)n[nH]1 ZINC000067712586 175785537 /nfs/dbraw/zinc/78/55/37/175785537.db2.gz PGANVEARMPDRNV-PWSUYJOCSA-N 1 0 293.371 0.128 50 0 CCAARO C[NH2+]C[C@H]1CCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 ZINC000071144739 176041434 /nfs/dbraw/zinc/04/14/34/176041434.db2.gz IYNBIOYARZDQQM-SNVBAGLBSA-N 1 0 272.374 0.257 50 0 CCAARO C[NH2+]CC(=O)NCCc1cnn(-c2ccccc2)c1 ZINC000071752470 176260394 /nfs/dbraw/zinc/26/03/94/176260394.db2.gz CNRNANBYOPJMPS-UHFFFAOYSA-N 1 0 258.325 0.750 50 0 CCAARO O=C(CN1CCC[C@@H]([NH+]2CCCC2)C1)NC1CC1 ZINC000071810961 176267787 /nfs/dbraw/zinc/26/77/87/176267787.db2.gz CWFNTGYHHGOYTB-CYBMUJFWSA-N 1 0 251.374 0.825 50 0 CCAARO Cc1cc(CN2CC[N@@H+](C[C@@H](C)O)[C@H](C)C2)on1 ZINC000071864383 176280845 /nfs/dbraw/zinc/28/08/45/176280845.db2.gz OTAGCMFUTLVUOQ-VXGBXAGGSA-N 1 0 253.346 0.870 50 0 CCAARO COCC[N@@H+]1CCN(Cc2noc(C)n2)C[C@H]1C ZINC000071864772 176281032 /nfs/dbraw/zinc/28/10/32/176281032.db2.gz RCBHQXZUMXAAKI-SNVBAGLBSA-N 1 0 254.334 0.531 50 0 CCAARO O=C(NC[C@@H]1CC[NH2+]C[C@H]1O)c1nc2ccccc2[nH]1 ZINC000072151452 176327381 /nfs/dbraw/zinc/32/73/81/176327381.db2.gz NHRZUEFYBYUOKZ-JOYOIKCWSA-N 1 0 274.324 0.263 50 0 CCAARO CC(C)n1cc(C(=O)NC[C@]2(O)CCC[NH2+]CC2)cn1 ZINC000072153935 176327889 /nfs/dbraw/zinc/32/78/89/176327889.db2.gz PGJZKMIMEYVVEO-AWEZNQCLSA-N 1 0 280.372 0.698 50 0 CCAARO CN(Cc1noc2c1CCCC2)C(=O)C[C@H]1COCC[NH2+]1 ZINC000072165415 176330945 /nfs/dbraw/zinc/33/09/45/176330945.db2.gz WGFLSMLDJLBPCG-NSHDSACASA-N 1 0 293.367 0.890 50 0 CCAARO CC(C)Cc1cc(C(=O)NC[C@]2(O)CC[NH2+]C2)on1 ZINC000072174301 176333725 /nfs/dbraw/zinc/33/37/25/176333725.db2.gz AEFCTRFTEKUWGE-ZDUSSCGKSA-N 1 0 267.329 0.327 50 0 CCAARO C[NH+](C)C[C@H](O)CNS(=O)(=O)c1ccc2c(c1)CCC2 ZINC000072257225 176351232 /nfs/dbraw/zinc/35/12/32/176351232.db2.gz XFYFBYZYAMFQLT-CYBMUJFWSA-N 1 0 298.408 0.376 50 0 CCAARO O=S(=O)(c1cccnc1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000072277734 176356681 /nfs/dbraw/zinc/35/66/81/176356681.db2.gz WNRRPVVCAFOOAR-LLVKDONJSA-N 1 0 267.354 0.550 50 0 CCAARO O[C@H](CN1CCOCC1)C[N@@H+]1CCO[C@H]2CCCC[C@@H]21 ZINC000076513280 177030832 /nfs/dbraw/zinc/03/08/32/177030832.db2.gz PWEIYXUINFLSIJ-ILXRZTDVSA-N 1 0 284.400 0.323 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1ccccc1SC ZINC000077322566 177252446 /nfs/dbraw/zinc/25/24/46/177252446.db2.gz XGWPCJKJUPTULX-KOLCDFICSA-N 1 0 293.392 0.696 50 0 CCAARO O=C(c1ccc(-n2cnnc2)cc1)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000077377977 177260838 /nfs/dbraw/zinc/26/08/38/177260838.db2.gz RMDDTSLYXINQBV-GXTWGEPZSA-N 1 0 283.335 0.701 50 0 CCAARO O=C(N[C@@H]1CC[NH2+]C[C@H]1O)c1ccc(Cl)cn1 ZINC000077393926 177262790 /nfs/dbraw/zinc/26/27/90/177262790.db2.gz CTGUPCXQVYRXDN-PSASIEDQSA-N 1 0 255.705 0.188 50 0 CCAARO O=C(CCc1ccc(O)cc1)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077426598 177265588 /nfs/dbraw/zinc/26/55/88/177265588.db2.gz IOBDNCHYIWVPPX-CHWSQXEVSA-N 1 0 264.325 0.164 50 0 CCAARO Cc1ccccc1C[NH2+]CCS(=O)(=O)N1CCOCC1 ZINC000078553507 177353832 /nfs/dbraw/zinc/35/38/32/177353832.db2.gz ORAPFYKGXMOCJU-UHFFFAOYSA-N 1 0 298.408 0.747 50 0 CCAARO O=C(CN1CCC[C@@H](O)C1)N1CC(=O)Nc2ccccc21 ZINC000068517121 544447887 /nfs/dbraw/zinc/44/78/87/544447887.db2.gz VHZQJPNLSUJUIX-LLVKDONJSA-N 1 0 289.335 0.428 50 0 CCAARO CC(C)C[N@@H+]1CC[C@@H](C(=O)N2CCNC(=O)[C@H]2C)C1 ZINC000089919855 544517735 /nfs/dbraw/zinc/51/77/35/544517735.db2.gz QRRHDYBAQNQLGN-VXGBXAGGSA-N 1 0 267.373 0.311 50 0 CCAARO C[C@@H](C(N)=O)[N@@H+]1CCCN(c2nc3ccccc3[nH]2)CC1 ZINC000068453492 274205332 /nfs/dbraw/zinc/20/53/32/274205332.db2.gz GGXKDZCOGHVBIN-NSHDSACASA-N 1 0 287.367 0.949 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1cnn(-c2ccc(F)cc2)n1 ZINC000125169254 274375857 /nfs/dbraw/zinc/37/58/57/274375857.db2.gz JDZBLTMHFRINQS-SNVBAGLBSA-N 1 0 289.314 0.840 50 0 CCAARO CC[N@H+](CCNC(=O)N1CCN(C2CC2)CC1)C1CC1 ZINC000089969202 276126206 /nfs/dbraw/zinc/12/62/06/276126206.db2.gz OMNNCVGGLDJNKD-UHFFFAOYSA-N 1 0 280.416 0.960 50 0 CCAARO CN1CC(=O)N2CC[N@@H+](C3Cc4ccccc4C3)C[C@@H]2C1=O ZINC000065407236 277022443 /nfs/dbraw/zinc/02/24/43/277022443.db2.gz PELTVRVRQDYYDG-OAHLLOKOSA-N 1 0 299.374 0.139 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)[C@H]2CCC[NH2+]C2)C1 ZINC000037815193 277057674 /nfs/dbraw/zinc/05/76/74/277057674.db2.gz HBWARQHMJYNLKH-RYUDHWBXSA-N 1 0 253.346 0.113 50 0 CCAARO COCCN1CC[NH+](CC2(O)CCCCC2)CC1 ZINC000069814224 277224956 /nfs/dbraw/zinc/22/49/56/277224956.db2.gz GUNDDDRNEIVMMP-UHFFFAOYSA-N 1 0 256.390 0.946 50 0 CCAARO C[C@@H](C[N@@H+]1CCCN(c2ncccn2)CC1)n1cncn1 ZINC000019850268 278255881 /nfs/dbraw/zinc/25/58/81/278255881.db2.gz KTIKXKGMXSHSNF-ZDUSSCGKSA-N 1 0 287.371 0.841 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CCC(=O)N2CCCCC2)C[C@@H]1C ZINC000106868134 278294960 /nfs/dbraw/zinc/29/49/60/278294960.db2.gz GLMAICMRZJPMNM-GJZGRUSLSA-N 1 0 297.443 0.776 50 0 CCAARO C[C@@H]([NH2+]CCn1cccn1)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000069926786 278349026 /nfs/dbraw/zinc/34/90/26/278349026.db2.gz VRHUFJMNCMSNIG-FRRDWIJNSA-N 1 0 280.372 0.497 50 0 CCAARO CC(C)(O)C[NH+]1CCN(C(=O)CC[C@@H]2CCCO2)CC1 ZINC000069947283 278645962 /nfs/dbraw/zinc/64/59/62/278645962.db2.gz NGBBMIMPEJFJSI-ZDUSSCGKSA-N 1 0 284.400 0.861 50 0 CCAARO Cc1cc(N2CCN(C3CCCC3)C(=O)C2)nc(N)[nH+]1 ZINC000032520236 278711608 /nfs/dbraw/zinc/71/16/08/278711608.db2.gz SMPIRAPMNYIRTO-UHFFFAOYSA-N 1 0 275.356 0.958 50 0 CCAARO CC[NH+]1CCC2(CC1)NC(=O)c1ccccc1-n1nnnc12 ZINC000035606410 279263048 /nfs/dbraw/zinc/26/30/48/279263048.db2.gz JUCQZDLVJYPYAU-UHFFFAOYSA-N 1 0 298.350 0.717 50 0 CCAARO CC(C)N(C)S(=O)(=O)N1CCC[C@H](C)[C@H]1C[NH3+] ZINC000070177410 279387474 /nfs/dbraw/zinc/38/74/74/279387474.db2.gz WOYCJFOERQVECA-WDEREUQCSA-N 1 0 263.407 0.631 50 0 CCAARO C[C@@H]1CN(C[C@H]2CCCN2C(=O)C[NH3+])C[C@H](C)O1 ZINC000237675724 288201250 /nfs/dbraw/zinc/20/12/50/288201250.db2.gz TVYMJWJLOMJTJP-GRYCIOLGSA-N 1 0 255.362 0.045 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)[C@@H]1CCOC1 ZINC000072287951 288306204 /nfs/dbraw/zinc/30/62/04/288306204.db2.gz NWWYUNJORDPPAO-IJLUTSLNSA-N 1 0 274.386 0.274 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)[C@@H]1Cc2cccc(F)c2O1 ZINC000125290969 288318448 /nfs/dbraw/zinc/31/84/48/288318448.db2.gz ANYDEZQHWONQBL-SKDRFNHKSA-N 1 0 264.300 0.950 50 0 CCAARO CN(C)C(=O)C[NH2+][C@H](CC(N)=O)C1CCCCC1 ZINC000097373944 288966206 /nfs/dbraw/zinc/96/62/06/288966206.db2.gz GAJMVDZPMASFSQ-LLVKDONJSA-N 1 0 255.362 0.489 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CCC(C[NH3+])CC2)[C@H](C)CO1 ZINC000088960865 297044907 /nfs/dbraw/zinc/04/49/07/297044907.db2.gz DYCJMRRXUAMAMZ-GHMZBOCLSA-N 1 0 291.417 0.011 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CCCC[C@H]2C[NH3+])[C@H](C)CO1 ZINC000247165791 297047598 /nfs/dbraw/zinc/04/75/98/297047598.db2.gz QSKUOZOORMNDGQ-UTUOFQBUSA-N 1 0 291.417 0.154 50 0 CCAARO Cn1cc(N2CCN(C(=O)[C@@H]3CCC[C@@H]([NH3+])C3)CC2)cn1 ZINC000237691929 294249165 /nfs/dbraw/zinc/24/91/65/294249165.db2.gz NCGAZHACCZGYCC-CHWSQXEVSA-N 1 0 291.399 0.586 50 0 CCAARO NC(=O)CC[N@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000000486175 303245351 /nfs/dbraw/zinc/24/53/51/303245351.db2.gz UVIFFDSUQKBWQX-WDEREUQCSA-N 1 0 261.325 0.143 50 0 biogenic CCAARO CCS(=O)(=O)NC[C@H](C)[NH2+]Cc1cccc(CO)c1 ZINC000534581108 328311736 /nfs/dbraw/zinc/31/17/36/328311736.db2.gz VZMJJOFCDGQVLQ-NSHDSACASA-N 1 0 286.397 0.596 50 0 CCAARO CNc1nc(NCC[C@@H]2CCC[N@H+](C)C2)ncc1F ZINC000534583453 328312928 /nfs/dbraw/zinc/31/29/28/328312928.db2.gz WULYZQAYEFYUEI-JTQLQIEISA-N 1 0 267.352 0.645 50 0 CCAARO Cc1ccccc1S(=O)(=O)NC[C@]1(O)CCC[NH2+]C1 ZINC000534584906 328314799 /nfs/dbraw/zinc/31/47/99/328314799.db2.gz SZCPNMLDAOVECH-ZDUSSCGKSA-N 1 0 284.381 0.388 50 0 CCAARO CC(C)OC(=O)N1CCC([NH2+]CCn2ccnn2)CC1 ZINC000534587871 328316416 /nfs/dbraw/zinc/31/64/16/328316416.db2.gz UJBUDNQOJNZRPZ-UHFFFAOYSA-N 1 0 281.360 0.877 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)c2c(Cl)cnn2C)[C@@H](OC)C1 ZINC000534589056 328317035 /nfs/dbraw/zinc/31/70/35/328317035.db2.gz OCIODAMTUQWHII-UWVGGRQHSA-N 1 0 286.763 0.522 50 0 CCAARO COCC1(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)CCC1 ZINC000534589542 328317639 /nfs/dbraw/zinc/31/76/39/328317639.db2.gz DSDBKAOJROSEPN-STQMWFEESA-N 1 0 282.384 0.783 50 0 CCAARO Cc1cnn(CCC(=O)N2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)c1 ZINC000534630559 328331203 /nfs/dbraw/zinc/33/12/03/328331203.db2.gz YPVWBZBUXGMNNJ-KPWCQOOUSA-N 1 0 274.368 0.790 50 0 CCAARO Cc1ccccc1[C@@H](CNC(=O)C1(C(N)=O)CC1)[NH+](C)C ZINC000534632598 328332060 /nfs/dbraw/zinc/33/20/60/328332060.db2.gz NVYSKXZPKFOBEB-CYBMUJFWSA-N 1 0 289.379 0.979 50 0 CCAARO C[C@H](CCNC(=O)c1cncnc1)[NH+]1CCN(C)CC1 ZINC000534636587 328333915 /nfs/dbraw/zinc/33/39/15/328333915.db2.gz LIMGNYCBCSQVKP-GFCCVEGCSA-N 1 0 277.372 0.232 50 0 CCAARO CCn1nccc1S(=O)(=O)NCC[C@H]1CCCC[NH2+]1 ZINC000534639472 328335486 /nfs/dbraw/zinc/33/54/86/328335486.db2.gz CHSRIVRVEMZYRQ-LLVKDONJSA-N 1 0 286.401 0.714 50 0 CCAARO COCCCn1cnnc1CNC(=O)[C@@H]1CCC[NH2+]CC1 ZINC000534658951 328341942 /nfs/dbraw/zinc/34/19/42/328341942.db2.gz OGTWHHZDYLZSMC-GFCCVEGCSA-N 1 0 295.387 0.321 50 0 CCAARO O=C(C[C@@H]1C[NH2+]CCO1)N1CCC(Cn2ccnc2)CC1 ZINC000534655181 328339277 /nfs/dbraw/zinc/33/92/77/328339277.db2.gz SKCAYKMRVCYIQJ-CQSZACIVSA-N 1 0 292.383 0.500 50 0 CCAARO O=C([C@H]1C=CC[NH2+]1)N1CCC(Oc2cccnc2)CC1 ZINC000534660475 328339288 /nfs/dbraw/zinc/33/92/88/328339288.db2.gz IXMNRVSALCEDOV-CQSZACIVSA-N 1 0 273.336 0.979 50 0 CCAARO C[C@H](CCNC(=O)Cc1ccncc1)[NH+]1CCN(C)CC1 ZINC000534660529 328339506 /nfs/dbraw/zinc/33/95/06/328339506.db2.gz XJRTYLCQOVLMOX-CQSZACIVSA-N 1 0 290.411 0.766 50 0 CCAARO O=C([C@@H]1CC(=O)OC12CCCC2)N1CCC[NH2+]CC1 ZINC000534666138 328345438 /nfs/dbraw/zinc/34/54/38/328345438.db2.gz RTIHLUSEECRPAX-NSHDSACASA-N 1 0 266.341 0.684 50 0 CCAARO O=C(N[C@H]1CC[C@H](O)CC1)[C@H]1CC12CC[NH2+]CC2 ZINC000253124734 328449965 /nfs/dbraw/zinc/44/99/65/328449965.db2.gz KUEQXGSJOXZKAO-IJLUTSLNSA-N 1 0 252.358 0.796 50 0 CCAARO CC(=O)c1cccc(OC[C@H](O)C[N@H+](C)CCO)c1 ZINC000068048419 518453624 /nfs/dbraw/zinc/45/36/24/518453624.db2.gz LXNNBBSFDGDZCR-CYBMUJFWSA-N 1 0 267.325 0.553 50 0 CCAARO C=Cc1ccc(C(=O)N2C[C@@H]([NH3+])C[C@H]2C(=O)NC)cc1 ZINC000067982224 519309261 /nfs/dbraw/zinc/30/92/61/519309261.db2.gz BLOINOLDSNRHSV-STQMWFEESA-N 1 0 273.336 0.617 50 0 CCAARO CCC[NH+]1CCC(CNC(=O)C(=O)N2CCCC2)CC1 ZINC000067983234 519842313 /nfs/dbraw/zinc/84/23/13/519842313.db2.gz SKKHJAQMVWCWBZ-UHFFFAOYSA-N 1 0 281.400 0.847 50 0 CCAARO CC[NH+](CC)CC(=O)N[C@H]1CCCN(c2cnn(C)c2)C1 ZINC000098014563 528091297 /nfs/dbraw/zinc/09/12/97/528091297.db2.gz FBPIKHCWEMDIMU-ZDUSSCGKSA-N 1 0 293.415 0.847 50 0 CCAARO CC(=O)NCCC1CC[NH+](C[C@@H]2COCCO2)CC1 ZINC000670440161 545235128 /nfs/dbraw/zinc/23/51/28/545235128.db2.gz NUTRXVRFVLOTJU-CQSZACIVSA-N 1 0 270.373 0.640 50 0 CCAARO O=C(Cc1cccnc1)NCC[N@H+]1CCCC[C@@H]1CO ZINC000670440508 545235195 /nfs/dbraw/zinc/23/51/95/545235195.db2.gz QGHKJVFTZWIWFX-CQSZACIVSA-N 1 0 277.368 0.587 50 0 CCAARO Cn1cc(CCC(=O)NCC[N@@H+]2CCCC[C@@H]2CO)cn1 ZINC000670452211 545236124 /nfs/dbraw/zinc/23/61/24/545236124.db2.gz HNKJIVKNBQUMEE-CQSZACIVSA-N 1 0 294.399 0.316 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@@H]1CO)c1cncc(F)c1 ZINC000670453700 545236221 /nfs/dbraw/zinc/23/62/21/545236221.db2.gz AEWLHSGJKWKCTO-CYBMUJFWSA-N 1 0 281.331 0.797 50 0 CCAARO COc1nc(NCCC[N@@H+]2CCC[C@H](O)C2)ncc1F ZINC000670461658 545236662 /nfs/dbraw/zinc/23/66/62/545236662.db2.gz UHZHAXHBASKBNC-JTQLQIEISA-N 1 0 284.335 0.883 50 0 CCAARO Cc1cc(C)n(C[C@H](C)[NH2+]C2CCN(CCO)CC2)n1 ZINC000670468914 545237020 /nfs/dbraw/zinc/23/70/20/545237020.db2.gz VUTHZTUHCFKHQP-ZDUSSCGKSA-N 1 0 280.416 0.935 50 0 CCAARO CC(C)[N@@H+]1CCO[C@H](CC(=O)NCCc2c[nH]cn2)C1 ZINC000097805631 529055893 /nfs/dbraw/zinc/05/58/93/529055893.db2.gz LXIDGRKUERVQQX-CYBMUJFWSA-N 1 0 280.372 0.568 50 0 CCAARO CC(C)(C)OC(=O)N1CC(N2C[C@H]([NH3+])CC2=O)C1 ZINC000685944051 545871109 /nfs/dbraw/zinc/87/11/09/545871109.db2.gz BJKBPCPSSNEWFW-MRVPVSSYSA-N 1 0 255.318 0.165 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2C[C@H]2c2cnn(C)c2)C[C@@H]1[NH+](C)C ZINC000257366218 581837355 /nfs/dbraw/zinc/83/73/55/581837355.db2.gz ODURCHBCXMOCMI-CABNGKKXSA-N 1 0 276.384 0.932 50 0 CCAARO CC[C@H]([NH2+][C@H]1CCC[C@H]1OC)C(=O)N1CCOCC1 ZINC000864235488 615823969 /nfs/dbraw/zinc/82/39/69/615823969.db2.gz ZSJPZECRLSYPMX-RWMBFGLXSA-N 1 0 270.373 0.781 50 0 CCAARO COC[C@H]1CN(C(=O)NCC2([NH+](C)C)CC2)C[C@@H](C)O1 ZINC000864094330 616784460 /nfs/dbraw/zinc/78/44/60/616784460.db2.gz QUVRQKVNWKVHAR-VXGBXAGGSA-N 1 0 285.388 0.526 50 0 CCAARO OC1CC[NH+](C2CCN(Cc3ncon3)CC2)CC1 ZINC000299759253 625660855 /nfs/dbraw/zinc/66/08/55/625660855.db2.gz DPUXLFWFFRDUNX-UHFFFAOYSA-N 1 0 266.345 0.491 50 0 CCAARO O=c1[nH]ccn1CC[N@@H+]1CCC[C@H](c2cc(=O)[nH]cn2)C1 ZINC000299783071 625663133 /nfs/dbraw/zinc/66/31/33/625663133.db2.gz FDBQECOYXNRKGZ-NSHDSACASA-N 1 0 289.339 0.552 50 0 CCAARO O=C(NCC[C@@H]1CCCCO1)C1=NOC2(C1)CC[NH2+]CC2 ZINC000888096617 631290573 /nfs/dbraw/zinc/29/05/73/631290573.db2.gz MRJYLTGAXRVPLV-LBPRGKRZSA-N 1 0 295.383 0.960 50 0 CCAARO C[N@@H+]1CC[C@]2(C1)CCCN(c1cc(NCCO)ncn1)C2 ZINC000067649384 633081275 /nfs/dbraw/zinc/08/12/75/633081275.db2.gz GSVXMKBUKWABQS-HNNXBMFYSA-N 1 0 291.399 0.803 50 0 CCAARO CCOCC(=O)N(C[C@@H]1CCOC1)C1CC[NH+](C)CC1 ZINC000169751016 637057855 /nfs/dbraw/zinc/05/78/55/637057855.db2.gz YWIHPKSYTHOCGQ-ZDUSSCGKSA-N 1 0 284.400 0.982 50 0 CCAARO CO[C@H]1CN(C(=O)c2ccc3[nH]c(=O)[nH]c3c2)CC[C@H]1[NH3+] ZINC000071760378 638062587 /nfs/dbraw/zinc/06/25/87/638062587.db2.gz IHDAZZIXDRRNKS-SKDRFNHKSA-N 1 0 290.323 0.044 50 0 CCAARO C[C@H](C(N)=O)[NH+]1CCC(CNC(=O)c2ccco2)CC1 ZINC000952978617 639086905 /nfs/dbraw/zinc/08/69/05/639086905.db2.gz REEUXSJKRHSNMJ-SNVBAGLBSA-N 1 0 279.340 0.595 50 0 CCAARO Cc1cc(C)n2nc(C(=O)NC34CC[NH+](CC3)C4)nc2n1 ZINC000863981590 645152646 /nfs/dbraw/zinc/15/26/46/645152646.db2.gz IKNJQUQMGDBGHR-UHFFFAOYSA-N 1 0 286.339 0.319 50 0 CCAARO OCCN1CC[NH+]([C@H]2CCN(c3ccccc3)C2)CC1 ZINC000952972021 649614292 /nfs/dbraw/zinc/61/42/92/649614292.db2.gz ZAQPENGJQYSKTM-INIZCTEOSA-N 1 0 275.396 0.875 50 0 CCAARO C[N@@H+]1C[C@@H]2[C@H](NC(=O)c3ccc(C(N)=O)cc3)[C@@H]2C1 ZINC000585080860 812621511 /nfs/dbraw/zinc/62/15/11/812621511.db2.gz XCNPIDUKPXJXTA-ZSBIGDGJSA-N 1 0 259.309 0.075 50 0 CCAARO O=C(Cc1n[nH]c(=O)[n-]1)N1CCCC[C@H]1C[NH+]1CCCC1 ZINC000426478801 812830646 /nfs/dbraw/zinc/83/06/46/812830646.db2.gz NOIGYQBFUSQCPA-NSHDSACASA-N 1 0 293.371 0.530 50 0 CCAARO C[NH+](C)[C@@H]1CCCN(C(=O)NCc2nc[nH]n2)CC1 ZINC000426621580 812929166 /nfs/dbraw/zinc/92/91/66/812929166.db2.gz HYPMNHDIPZRLBW-SNVBAGLBSA-N 1 0 266.349 0.430 50 0 CCAARO CC[N@H+]1C[C@H]2[C@@H](C1)[C@@H](c1cc(C)c(C)o1)NC2(CO)CO ZINC000199368383 814434197 /nfs/dbraw/zinc/43/41/97/814434197.db2.gz SWJUCFFIPAUNCH-IPYPFGDCSA-N 1 0 294.395 0.832 50 0 CCAARO C[C@@H](CNS(=O)(=O)C1CC1)[NH2+]CCC1(O)CCCC1 ZINC000821344956 821461422 /nfs/dbraw/zinc/46/14/22/821461422.db2.gz TXEMDJDJTQVJKO-NSHDSACASA-N 1 0 290.429 0.742 50 0 CCAARO CCCCS(=O)(=O)N[C@H]1C[N@@H+](C(C)C)C[C@@H]1OC ZINC000822880499 821498400 /nfs/dbraw/zinc/49/84/00/821498400.db2.gz WLOKQVDNJPBWGQ-RYUDHWBXSA-N 1 0 278.418 0.814 50 0 CCAARO CCN(CC[NH+](C)C)C(=O)[C@H](C)Cn1cncn1 ZINC000823038901 821504674 /nfs/dbraw/zinc/50/46/74/821504674.db2.gz VCEDPYGVHUKNGU-LLVKDONJSA-N 1 0 253.350 0.324 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CN(C)c2cnccn2)C1 ZINC000824412384 821630386 /nfs/dbraw/zinc/63/03/86/821630386.db2.gz LFIJNULYDWICCE-LBPRGKRZSA-N 1 0 250.346 0.881 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)c2cccc(=O)[nH]2)C1 ZINC000824412491 821630430 /nfs/dbraw/zinc/63/04/30/821630430.db2.gz YCMSGSZTTIMTNC-NSHDSACASA-N 1 0 279.340 0.485 50 0 CCAARO COCCOC1CC[NH+](C[C@@H]2CCC(=O)O2)CC1 ZINC000824445129 821631219 /nfs/dbraw/zinc/63/12/19/821631219.db2.gz XWNFRYWGZPFQLI-LBPRGKRZSA-N 1 0 257.330 0.819 50 0 CCAARO O=C(NCC1CCN(Cc2ncc[nH]2)CC1)[C@@H]1CCOC1 ZINC000827778522 821693162 /nfs/dbraw/zinc/69/31/62/821693162.db2.gz FMEONKAPBCCFKB-CYBMUJFWSA-N 1 0 292.383 0.774 50 0 CCAARO CN(C)S(=O)(=O)CCC[N@H+](C)CC1(CO)CCC1 ZINC000828686004 821803669 /nfs/dbraw/zinc/80/36/69/821803669.db2.gz UFAPFIWKRANPOG-UHFFFAOYSA-N 1 0 278.418 0.362 50 0 CCAARO Cn1nccc1CN1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000828896813 821847861 /nfs/dbraw/zinc/84/78/61/821847861.db2.gz VRWMOVGCHPLFCC-KBPBESRZSA-N 1 0 264.373 0.451 50 0 CCAARO O=C(N[C@@H]1C[N@@H+](CC2CC2)CC[C@@H]1CO)c1cccnc1 ZINC000581799352 822278897 /nfs/dbraw/zinc/27/88/97/822278897.db2.gz RKEGHUHWSUKEFX-HUUCEWRRSA-N 1 0 289.379 0.904 50 0 CCAARO O=C(CC[NH2+][C@]1(CO)CCOC1)Nc1cccc(F)c1 ZINC000952877393 841580671 /nfs/dbraw/zinc/58/06/71/841580671.db2.gz PONZLZYAQDTBOG-AWEZNQCLSA-N 1 0 282.315 0.895 50 0 CCAARO O=C(N[C@@H]1CCOC[C@H]1[NH+]1CCCC1)O[C@@H]1CCOC1 ZINC000952877539 841580780 /nfs/dbraw/zinc/58/07/80/841580780.db2.gz QXMHHQQHZNEMHI-JHJVBQTASA-N 1 0 284.356 0.755 50 0 CCAARO CC(C)c1nc2c(n1C)CCN(C[C@@]1(O)CC[NH2+]C1)C2 ZINC000952876953 841581573 /nfs/dbraw/zinc/58/15/73/841581573.db2.gz IXZHUTXKUDMGFT-OAHLLOKOSA-N 1 0 278.400 0.626 50 0 CCAARO Cn1cccc1C[NH2+][C@@H](CC(N)=O)C1CCOCC1 ZINC000096494755 230383829 /nfs/dbraw/zinc/38/38/29/230383829.db2.gz JDZUCKXYGFMQER-ZDUSSCGKSA-N 1 0 265.357 0.785 50 0 CCAARO CCCOCC[NH+]1CCC(c2nccn2CC(N)=O)CC1 ZINC000095516459 185001983 /nfs/dbraw/zinc/00/19/83/185001983.db2.gz NLMBRGZQMAZNLQ-UHFFFAOYSA-N 1 0 294.399 0.974 50 0 CCAARO O=C(Cc1cccnc1)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000219992809 230397117 /nfs/dbraw/zinc/39/71/17/230397117.db2.gz FSZRLPIIDUBYDV-KBPBESRZSA-N 1 0 275.352 0.604 50 0 CCAARO COc1ccc([C@H](NC(=O)C[NH+](C)C)C2CC(O)C2)cn1 ZINC000220594771 230397532 /nfs/dbraw/zinc/39/75/32/230397532.db2.gz NGFIHZAVRVFQQE-QOZQQMKHSA-N 1 0 293.367 0.580 50 0 CCAARO Nc1nc(NCCCn2ccnn2)cc(C2CC([NH3+])C2)n1 ZINC000222746030 230398462 /nfs/dbraw/zinc/39/84/62/230398462.db2.gz XKCYJSWTEDTUST-UHFFFAOYSA-N 1 0 288.359 0.357 50 0 CCAARO CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)Cc1ccsc1 ZINC000222799831 230398667 /nfs/dbraw/zinc/39/86/67/230398667.db2.gz ZMLFSKMENPEGOQ-QWRGUYRKSA-N 1 0 254.355 0.736 50 0 CCAARO Cc1nc(C(F)(F)F)ncc1CN1C[C@@H]([NH3+])[C@H](O)C1 ZINC000426470937 230419056 /nfs/dbraw/zinc/41/90/56/230419056.db2.gz VLYQWCGVAVFRIS-RKDXNWHRSA-N 1 0 276.262 0.308 50 0 CCAARO CCOC(C[NH+]1CCC([C@@H](O)C(=O)OC)CC1)OCC ZINC000095941572 185036235 /nfs/dbraw/zinc/03/62/35/185036235.db2.gz QDNNSEXFHRATLD-CYBMUJFWSA-N 1 0 289.372 0.631 50 0 CCAARO Cc1noc([C@@H]([NH2+]CCCNS(C)(=O)=O)C(C)C)n1 ZINC000095987487 185056670 /nfs/dbraw/zinc/05/66/70/185056670.db2.gz NCEJYCYUQUDWKL-JTQLQIEISA-N 1 0 290.389 0.604 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CC[NH2+]C[C@H]1C ZINC000094345756 349568615 /nfs/dbraw/zinc/56/86/15/349568615.db2.gz ODWMNZLKADUHRD-XCBNKYQSSA-N 1 0 272.374 0.303 50 0 CCAARO CC[C@H]1C(=O)NCCN1C(=O)c1ccc(C[NH3+])o1 ZINC000094571948 349570084 /nfs/dbraw/zinc/57/00/84/349570084.db2.gz RKPAOUOUJULOAY-VIFPVBQESA-N 1 0 251.286 0.089 50 0 CCAARO CC[N@@H+]1CCC[C@@](C)(C(=O)NCCCn2cnnc2)C1 ZINC000095355967 349602279 /nfs/dbraw/zinc/60/22/79/349602279.db2.gz OXLWJCSYRBHALQ-CQSZACIVSA-N 1 0 279.388 0.906 50 0 CCAARO Cc1nnc(NCC[C@@H]2CCC(=O)N2CC[NH+](C)C)o1 ZINC000095361146 349603301 /nfs/dbraw/zinc/60/33/01/349603301.db2.gz IGCAKOCRFVXGLL-NSHDSACASA-N 1 0 281.360 0.733 50 0 CCAARO CC(C)c1cc(NCc2nc(C(N)=O)no2)nc(N)[nH+]1 ZINC000095378513 349604845 /nfs/dbraw/zinc/60/48/45/349604845.db2.gz VHXNFYRGASTUJU-UHFFFAOYSA-N 1 0 277.288 0.276 50 0 CCAARO CN(C)c1nc(NCC[N@@H+]2CCC[C@@H](CO)C2)ncc1F ZINC000095374332 349604094 /nfs/dbraw/zinc/60/40/94/349604094.db2.gz GUHDCONDVDADER-LLVKDONJSA-N 1 0 297.378 0.798 50 0 CCAARO Cc1cccc(OCC(=O)N2C[C@@H](CO)[C@H]([NH+](C)C)C2)c1 ZINC000253414006 352533886 /nfs/dbraw/zinc/53/38/86/352533886.db2.gz WFEOCTLNLSBZRE-DZGCQCFKSA-N 1 0 292.379 0.755 50 0 CCAARO Cc1nnc(CCNC(=O)CC[C@@H]2CCC[N@@H+](C)C2)[nH]1 ZINC000095369775 349604381 /nfs/dbraw/zinc/60/43/81/349604381.db2.gz SRNIVCCVEIGPAJ-LBPRGKRZSA-N 1 0 279.388 0.894 50 0 CCAARO CCOCC[N@@H+]1CCC[C@H](S(=O)(=O)NC)C1 ZINC000095400892 349607938 /nfs/dbraw/zinc/60/79/38/349607938.db2.gz LTZQNXTZQPHFIP-JTQLQIEISA-N 1 0 250.364 0.037 50 0 CCAARO CC(C)(C[NH3+])NS(=O)(=O)c1cccc(F)c1F ZINC000095432017 349609927 /nfs/dbraw/zinc/60/99/27/349609927.db2.gz AWUJQNARRVDGNI-UHFFFAOYSA-N 1 0 264.297 0.980 50 0 CCAARO COC[C@@H](O)CNC(=O)[C@@H](C)[NH+]1CCCCCC1 ZINC000095429395 349610494 /nfs/dbraw/zinc/61/04/94/349610494.db2.gz WYTTVYNOQWFXJX-NEPJUHHUSA-N 1 0 258.362 0.374 50 0 CCAARO C[C@@H](Cn1cncn1)[NH2+]Cc1ccnc(N(C)C)n1 ZINC000095462206 349613864 /nfs/dbraw/zinc/61/38/64/349613864.db2.gz KDIYHZWVEZQNDJ-JTQLQIEISA-N 1 0 261.333 0.312 50 0 CCAARO CC(C)C(=O)N1CCN(c2cc(N(C)C)cn[nH+]2)CC1 ZINC000096121041 349617811 /nfs/dbraw/zinc/61/78/11/349617811.db2.gz RSHZCBVZQVNCRM-UHFFFAOYSA-N 1 0 277.372 0.847 50 0 CCAARO O=C(N[C@@H]1CCC[C@@H]1O)[C@@H]1CCC[N@@H+]1C1CCOCC1 ZINC000097104364 349628017 /nfs/dbraw/zinc/62/80/17/349628017.db2.gz JDQIOTPXDDRGOL-RDBSUJKOSA-N 1 0 282.384 0.659 50 0 CCAARO CCCNC(=O)[C@H](C)[NH2+][C@@H]1CCCCC[C@@H]1C(N)=O ZINC000097165631 349631071 /nfs/dbraw/zinc/63/10/71/349631071.db2.gz KITPZUVBQFIAHX-SDDRHHMPSA-N 1 0 269.389 0.925 50 0 CCAARO O=C(CCc1ccncc1)NCC[N@H+]1CCCC[C@@H]1CO ZINC000097394422 349639546 /nfs/dbraw/zinc/63/95/46/349639546.db2.gz IDHXFGFKBDBTMH-OAHLLOKOSA-N 1 0 291.395 0.977 50 0 CCAARO O=C(CCc1ccncc1)NCC[N@H+]1CCCC[C@H]1CO ZINC000097394425 349640172 /nfs/dbraw/zinc/64/01/72/349640172.db2.gz IDHXFGFKBDBTMH-HNNXBMFYSA-N 1 0 291.395 0.977 50 0 CCAARO O=C(CO)N1CCC2(CC[NH+](CC3CC3)CC2)[C@H](CO)C1 ZINC000097553151 349643680 /nfs/dbraw/zinc/64/36/80/349643680.db2.gz WFOYNKOQARKCCZ-AWEZNQCLSA-N 1 0 296.411 0.312 50 0 CCAARO C[NH+](C)C[C@@H]1[C@H]2C[N@@H+](Cc3cnn(CCC(=O)[O-])c3)C[C@H]21 ZINC000102145275 349675795 /nfs/dbraw/zinc/67/57/95/349675795.db2.gz ILPYNAPQHFTOSP-ZSOGYDGISA-N 1 0 292.383 0.597 50 0 CCAARO CN(C)C(=O)[C@@H]1CC[C@H](C[NH2+][C@H]2CCSC2)O1 ZINC000110706579 349762548 /nfs/dbraw/zinc/76/25/48/349762548.db2.gz CRHODXHDSISPEB-AXFHLTTASA-N 1 0 258.387 0.717 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1cnccc1N ZINC000128138131 187353795 /nfs/dbraw/zinc/35/37/95/187353795.db2.gz KUDNTFRVEMTLIV-GHMZBOCLSA-N 1 0 260.341 0.973 50 0 CCAARO Cc1ccoc1C[NH2+]CC1(C(N)=O)CCOCC1 ZINC000086250342 179256219 /nfs/dbraw/zinc/25/62/19/179256219.db2.gz MYTABAXCAOGTFW-UHFFFAOYSA-N 1 0 252.314 0.960 50 0 CCAARO COCCC[NH2+]CCn1cnc2c1ncnc2N ZINC000002445240 347967361 /nfs/dbraw/zinc/96/73/61/347967361.db2.gz MRICYUQVBIGGOL-UHFFFAOYSA-N 1 0 250.306 0.035 50 0 CCAARO Cc1ccc(C)c(NC(=O)C(=O)NCC[NH+](C)C)c1 ZINC000002831910 347973988 /nfs/dbraw/zinc/97/39/88/347973988.db2.gz AQQWPMQWVDFPKY-UHFFFAOYSA-N 1 0 263.341 0.920 50 0 CCAARO O[C@H](Cn1ccc2ccccc21)CN1CC[NH2+]CC1 ZINC000019804895 348070899 /nfs/dbraw/zinc/07/08/99/348070899.db2.gz CCYPWQGZHYYQPS-AWEZNQCLSA-N 1 0 259.353 0.907 50 0 CCAARO Cn1c2ccc(N)cc2nc1CN1CC[NH+](C)CC1 ZINC000034925695 348151969 /nfs/dbraw/zinc/15/19/69/348151969.db2.gz NAMZVIVIVSTGSU-UHFFFAOYSA-N 1 0 259.357 0.903 50 0 CCAARO [NH3+]CCNS(=O)(=O)c1ccc(Cl)cc1F ZINC000036286575 348164498 /nfs/dbraw/zinc/16/44/98/348164498.db2.gz HTDLTEDBKLQTEO-UHFFFAOYSA-N 1 0 252.698 0.716 50 0 CCAARO Cc1cc(=O)n(CC[N@@H+]2CCCO[C@H](C)C2)c(=O)[nH]1 ZINC000253536753 352537535 /nfs/dbraw/zinc/53/75/35/352537535.db2.gz NFNRPFNNDDPDGV-LLVKDONJSA-N 1 0 267.329 0.368 50 0 CCAARO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCN(c2ccccc2F)CC1 ZINC000037746703 348201258 /nfs/dbraw/zinc/20/12/58/348201258.db2.gz QUQRGGZLCSXUPP-AAEUAGOBSA-N 1 0 293.342 0.197 50 0 CCAARO CN(CCOc1ccc(Cl)cc1)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037799227 348205449 /nfs/dbraw/zinc/20/54/49/348205449.db2.gz PXHYSOSCUYXWHK-AAEUAGOBSA-N 1 0 298.770 0.900 50 0 CCAARO COc1ccccc1OCCNC(=O)[C@@H]1CCC[NH2+]1 ZINC000041377287 348252939 /nfs/dbraw/zinc/25/29/39/348252939.db2.gz FBNXEDHYDXWCMD-NSHDSACASA-N 1 0 264.325 0.942 50 0 CCAARO O=C(NCc1ccc(Br)cc1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000042240150 348270579 /nfs/dbraw/zinc/27/05/79/348270579.db2.gz WOSQIJYMIZZWNX-MNOVXSKESA-N 1 0 299.168 0.788 50 0 CCAARO O=C(NCc1cccc(Br)c1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000042419121 348279417 /nfs/dbraw/zinc/27/94/17/348279417.db2.gz ODTXPUOASNIPPJ-MNOVXSKESA-N 1 0 299.168 0.788 50 0 CCAARO O=c1c2cc(F)ccc2ncn1CC[NH+]1CCC(O)CC1 ZINC000043016896 348303911 /nfs/dbraw/zinc/30/39/11/348303911.db2.gz SDYVVCWWKXGLSB-UHFFFAOYSA-N 1 0 291.326 0.992 50 0 CCAARO CCc1cc2c(ncn(CCN3CC[NH2+]CC3)c2=O)s1 ZINC000043139855 348305120 /nfs/dbraw/zinc/30/51/20/348305120.db2.gz PBJJLCCOISGRBR-UHFFFAOYSA-N 1 0 292.408 0.926 50 0 CCAARO Cc1cc(NC(=O)NC[C@H](O)C[NH+]2CCCCC2)no1 ZINC000043177049 348306302 /nfs/dbraw/zinc/30/63/02/348306302.db2.gz HKLZQBKJMMVUDK-NSHDSACASA-N 1 0 282.344 0.951 50 0 CCAARO CCOc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C2)cc1 ZINC000052093560 348504268 /nfs/dbraw/zinc/50/42/68/348504268.db2.gz HYPJBNJQAADRTR-SNVBAGLBSA-N 1 0 270.354 0.726 50 0 CCAARO CC(C)c1cc(C(=O)N[C@@H]2C[C@@H](CO)[N@H+](C)C2)on1 ZINC000065396748 348713520 /nfs/dbraw/zinc/71/35/20/348713520.db2.gz UOBSZPXLHWFCBA-ZJUUUORDSA-N 1 0 267.329 0.593 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)[C@H]1CCC(=O)N1)c1cccs1 ZINC000065437649 348716416 /nfs/dbraw/zinc/71/64/16/348716416.db2.gz FYCVSAAGZGDOEU-NXEZZACHSA-N 1 0 281.381 0.746 50 0 CCAARO CN(C[C@@H](O)CO)C(=O)C1([NH+]2CCCCC2)CCCCC1 ZINC000065466903 348718552 /nfs/dbraw/zinc/71/85/52/348718552.db2.gz NKYISSRCVMLSJR-CQSZACIVSA-N 1 0 298.427 0.987 50 0 CCAARO Cc1cc(C)n(C[C@H](C)[NH2+]CC(=O)Nc2cnccn2)n1 ZINC000065494539 348719288 /nfs/dbraw/zinc/71/92/88/348719288.db2.gz GJUHGOYSHHPRKT-NSHDSACASA-N 1 0 288.355 0.907 50 0 CCAARO [NH3+]CCNC(=O)[C@H]1CCCN(c2nc3ccccc3[nH]2)C1 ZINC000063180602 348681600 /nfs/dbraw/zinc/68/16/00/348681600.db2.gz KDGUECPYBKJPRV-NSHDSACASA-N 1 0 287.367 0.854 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1ccc(CC)cn1 ZINC000067641195 348779880 /nfs/dbraw/zinc/77/98/80/348779880.db2.gz KYKAEAXHBBGKER-OCCSQVGLSA-N 1 0 276.384 0.682 50 0 CCAARO CC(=O)N(C)[C@H]1CCN(c2cc(CC[NH3+])nc(C)n2)C1 ZINC000067692368 348781360 /nfs/dbraw/zinc/78/13/60/348781360.db2.gz DOWPQXSSHOSBAP-ZDUSSCGKSA-N 1 0 277.372 0.343 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1[nH]cnc1C ZINC000067714199 348782564 /nfs/dbraw/zinc/78/25/64/348782564.db2.gz LZSYJMWORAPZQS-MNOVXSKESA-N 1 0 293.371 0.128 50 0 CCAARO O=C1NC(=O)[C@](Cc2ccccc2F)(C2CC[NH2+]CC2)N1 ZINC000067790370 348785082 /nfs/dbraw/zinc/78/50/82/348785082.db2.gz CIWZEYTXDWJMMU-HNNXBMFYSA-N 1 0 291.326 0.946 50 0 CCAARO CC(C)CC[C@]1(C2CC[NH2+]CC2)NC(=O)N(CCO)C1=O ZINC000067805348 348785952 /nfs/dbraw/zinc/78/59/52/348785952.db2.gz VRQLZOZIKJFOFB-OAHLLOKOSA-N 1 0 297.399 0.705 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1CCOCc1ccccc1 ZINC000067909608 348790074 /nfs/dbraw/zinc/79/00/74/348790074.db2.gz UWGYIRLDAJRBOK-KGLIPLIRSA-N 1 0 277.368 0.351 50 0 CCAARO CC(C)NC(=O)NC[C@H]1CC[N@H+](Cc2cnc(N)nc2)C1 ZINC000067982616 348793137 /nfs/dbraw/zinc/79/31/37/348793137.db2.gz VSNJWUZDFZEIBA-LLVKDONJSA-N 1 0 292.387 0.588 50 0 CCAARO COc1ccnc(NCC2CC[NH+](C[C@@H](C)O)CC2)n1 ZINC000069368567 348842951 /nfs/dbraw/zinc/84/29/51/348842951.db2.gz KSPOUZYERLJUSC-LLVKDONJSA-N 1 0 280.372 0.990 50 0 CCAARO CCN(CC)S(=O)(=O)NCC[N@@H+]1CCC[C@@H](C)C1 ZINC000069418995 348844999 /nfs/dbraw/zinc/84/49/99/348844999.db2.gz JNVLCGFMXIZIFK-GFCCVEGCSA-N 1 0 277.434 0.895 50 0 CCAARO Cc1cc(NC(=O)C[NH2+][C@@H]2CCc3ncnn3C2)no1 ZINC000069628207 348855966 /nfs/dbraw/zinc/85/59/66/348855966.db2.gz UVMDUXQUPWMMHK-SECBINFHSA-N 1 0 276.300 0.118 50 0 CCAARO COCc1ccccc1CNC(=O)C[N@@H+]1CCC[C@H]1CO ZINC000069738001 348858189 /nfs/dbraw/zinc/85/81/89/348858189.db2.gz HUJLSOSPYYGNNW-HNNXBMFYSA-N 1 0 292.379 0.906 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](NC(=O)Cc2ccc3c(c2)NC(=O)CO3)C1 ZINC000072148065 348916328 /nfs/dbraw/zinc/91/63/28/348916328.db2.gz QFRCRGWTXRUFAV-GHMZBOCLSA-N 1 0 289.335 0.556 50 0 CCAARO C[N@@H+]1CCCC[C@H]1C(=O)N[C@@H]1CCc2nccn2C1 ZINC000072277915 348918911 /nfs/dbraw/zinc/91/89/11/348918911.db2.gz VBCQVRBZLKUBHQ-NEPJUHHUSA-N 1 0 262.357 0.798 50 0 CCAARO CN(CC(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1)C1CC1 ZINC000075603859 349040835 /nfs/dbraw/zinc/04/08/35/349040835.db2.gz XFMUYRCPGRUBHL-CQSZACIVSA-N 1 0 297.443 0.632 50 0 CCAARO NC(=O)[C@@H]([NH2+][C@@H]1CCc2ncnn2C1)c1ccccc1 ZINC000075603427 349040919 /nfs/dbraw/zinc/04/09/19/349040919.db2.gz SOEVOJQRAVUPHT-YPMHNXCESA-N 1 0 271.324 0.409 50 0 CCAARO CN1C(=O)N[C@](C)([C@H]2CCC[N@H+](C[C@@H]3CCOC3)C2)C1=O ZINC000076059026 349067556 /nfs/dbraw/zinc/06/75/56/349067556.db2.gz JSSKWEWUYMVJIB-SLEUVZQESA-N 1 0 295.383 0.675 50 0 CCAARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)C[C@@H]2CCCO2)C1 ZINC000078899138 349159133 /nfs/dbraw/zinc/15/91/33/349159133.db2.gz IYGRRVGCYPPUMH-SDDRHHMPSA-N 1 0 276.402 0.425 50 0 CCAARO Cc1cn(CC[NH2+][C@H]2CCOC3(CCOCC3)C2)nn1 ZINC000082096596 349291020 /nfs/dbraw/zinc/29/10/20/349291020.db2.gz JYOLEYWKNBQSBK-ZDUSSCGKSA-N 1 0 280.372 0.904 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)NC[C@@H]1C[C@H](F)C[NH2+]1 ZINC000082138286 349291183 /nfs/dbraw/zinc/29/11/83/349291183.db2.gz VUKQFXCMILZQNX-IUCAKERBSA-N 1 0 277.321 0.270 50 0 CCAARO [NH3+][C@@H]1CCN(c2ncc(F)c(N3CCCC3)n2)C[C@H]1O ZINC000082146442 349291735 /nfs/dbraw/zinc/29/17/35/349291735.db2.gz ZDYWZAWDTFYPDY-GHMZBOCLSA-N 1 0 281.335 0.114 50 0 CCAARO CC[NH+]1CCN(CCCNC(=O)c2ccnn2C)CC1 ZINC000082267699 349294283 /nfs/dbraw/zinc/29/42/83/349294283.db2.gz MXYDQHNIYPSKHU-UHFFFAOYSA-N 1 0 279.388 0.178 50 0 CCAARO CC(C)n1cc(S(=O)(=O)N(C)CC[NH+](C)C)cn1 ZINC000081060810 349244320 /nfs/dbraw/zinc/24/43/20/349244320.db2.gz DOYCUDNLKVMCBV-UHFFFAOYSA-N 1 0 274.390 0.646 50 0 CCAARO CC(=O)N1CCN([C@H]2C[N@@H+](Cc3ccno3)C[C@@H]2C)CC1 ZINC000089937290 349414688 /nfs/dbraw/zinc/41/46/88/349414688.db2.gz JSMGUDKQBRPVMS-WFASDCNBSA-N 1 0 292.383 0.659 50 0 CCAARO CCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 ZINC000089960212 349415914 /nfs/dbraw/zinc/41/59/14/349415914.db2.gz JWBUFKYKBYQELZ-VXGBXAGGSA-N 1 0 260.403 0.638 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CCC[NH2+][C@@H]1C ZINC000091496865 180172625 /nfs/dbraw/zinc/17/26/25/180172625.db2.gz ZJBXYRJMJXBJBU-XCBNKYQSSA-N 1 0 272.374 0.445 50 0 CCAARO Cc1ccc2[nH]c(C[NH2+]C[C@H](O)CO)cc(=O)c2c1 ZINC000091518921 180177513 /nfs/dbraw/zinc/17/75/13/180177513.db2.gz ANSRYIMDCDSBJP-NSHDSACASA-N 1 0 262.309 0.279 50 0 CCAARO CCCn1cc(S(=O)(=O)N2C[C@H]([NH3+])[C@@H](C3CC3)C2)cn1 ZINC000091755142 180246754 /nfs/dbraw/zinc/24/67/54/180246754.db2.gz NMZIUERIVGANRR-OLZOCXBDSA-N 1 0 298.412 0.651 50 0 CCAARO CCC[C@H]1CN(C(=O)CN2CCCC2=O)C[C@@H]1[NH3+] ZINC000091808646 180260506 /nfs/dbraw/zinc/26/05/06/180260506.db2.gz INMYKIHSGWOAHM-QWRGUYRKSA-N 1 0 253.346 0.195 50 0 CCAARO COCc1ccc(C(=O)N2C[C@H](CO)[C@H](C[NH+](C)C)C2)o1 ZINC000091817948 180263224 /nfs/dbraw/zinc/26/32/24/180263224.db2.gz SWRMTURPWNLSSA-VXGBXAGGSA-N 1 0 296.367 0.668 50 0 CCAARO Cc1ccc(N2CC[C@H](C(=O)N3CC[C@@H]([NH3+])C3)C2=O)cc1 ZINC000132699435 350314662 /nfs/dbraw/zinc/31/46/62/350314662.db2.gz FASWWUGBENMMPE-TZMCWYRMSA-N 1 0 287.363 0.908 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1cccc(Cl)n1 ZINC000133716031 350342370 /nfs/dbraw/zinc/34/23/70/350342370.db2.gz JTAHPWYQACXBKY-BDAKNGLRSA-N 1 0 255.705 0.452 50 0 CCAARO CN(C)c1ncc(CN2C[C@H](CO)[C@H](C[NH+](C)C)C2)cn1 ZINC000092019866 180307647 /nfs/dbraw/zinc/30/76/47/180307647.db2.gz ZUVMHSHXWKUPIX-ZIAGYGMSSA-N 1 0 293.415 0.145 50 0 CCAARO CCCOCC(=O)N1C[C@H](CO)[C@H](C[NH+](C)C)C1 ZINC000092038578 180310314 /nfs/dbraw/zinc/31/03/14/180310314.db2.gz RFIPOLYFWLQTJC-VXGBXAGGSA-N 1 0 258.362 0.042 50 0 CCAARO CN1CCC[C@](O)(C[N@@H+]2CCCC[C@H]2CCO)C1 ZINC000105789089 186070834 /nfs/dbraw/zinc/07/08/34/186070834.db2.gz XSTLTFYNPAJUAG-UONOGXRCSA-N 1 0 256.390 0.680 50 0 CCAARO Cc1n[nH]cc1C[NH2+]C[C@@H]1CN(C2CC2)CCO1 ZINC000106379777 186111856 /nfs/dbraw/zinc/11/18/56/186111856.db2.gz VJSVKXINESKDBO-CYBMUJFWSA-N 1 0 250.346 0.671 50 0 CCAARO Cn1cccc1C(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000299778069 282728588 /nfs/dbraw/zinc/72/85/88/282728588.db2.gz MCYIPZRLOJYARN-AAEUAGOBSA-N 1 0 263.341 0.618 50 0 CCAARO O=C(NC1(c2ccccc2F)CC1)[C@H]1C[NH2+]CCO1 ZINC000187840303 351558852 /nfs/dbraw/zinc/55/88/52/351558852.db2.gz FVFMOISKXHFTQB-GFCCVEGCSA-N 1 0 264.300 0.919 50 0 CCAARO C[C@@H]1C[N@@H+](CCCNC(=O)c2cn[nH]c2)C[C@H](C)O1 ZINC000192903965 351803136 /nfs/dbraw/zinc/80/31/36/351803136.db2.gz JOGXGIBJDBUVCM-PHIMTYICSA-N 1 0 266.345 0.639 50 0 CCAARO Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@H]1CCC[NH2+]C1 ZINC000193352878 351824208 /nfs/dbraw/zinc/82/42/08/351824208.db2.gz LNGOYHJIHMZJKT-QMMMGPOBSA-N 1 0 292.792 0.412 50 0 CCAARO CCc1nnsc1C(=O)N1CCC[C@H]1C[NH2+]C ZINC000122580410 187039402 /nfs/dbraw/zinc/03/94/02/187039402.db2.gz GPTWPFLVPZHFQX-QMMMGPOBSA-N 1 0 254.359 0.925 50 0 CCAARO C[C@@]1(C(=O)NCc2nc(-c3ccncc3)no2)CCC[NH2+]1 ZINC000195544163 351918276 /nfs/dbraw/zinc/91/82/76/351918276.db2.gz MJZXKFBEKJQJOK-AWEZNQCLSA-N 1 0 287.323 0.890 50 0 CCAARO Nc1ncccc1C[N@H+]1C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]2C1 ZINC000215048058 351933845 /nfs/dbraw/zinc/93/38/45/351933845.db2.gz ZQYUUPNWHQTFIW-RNJOBUHISA-N 1 0 263.341 0.227 50 0 CCAARO Cc1cc(CNC(=O)CN(C)C2CC[NH+](C)CC2)no1 ZINC000218832945 351961929 /nfs/dbraw/zinc/96/19/29/351961929.db2.gz JUIHNLIBAQKMGM-UHFFFAOYSA-N 1 0 280.372 0.625 50 0 CCAARO COc1cc(N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+](C)C)nc(OC)n1 ZINC000218950889 351962950 /nfs/dbraw/zinc/96/29/50/351962950.db2.gz JTRVIZIMJMWGMI-GHORINQJSA-N 1 0 294.355 0.623 50 0 CCAARO COCC[N@@H+]1CCC[C@H](CNC(=O)c2cccc(N)n2)C1 ZINC000220493663 351973535 /nfs/dbraw/zinc/97/35/35/351973535.db2.gz OOTDBNCCLQVPGN-GFCCVEGCSA-N 1 0 292.383 0.752 50 0 CCAARO [NH3+]C1CC(c2cc(NCCCN3CCOCC3)ncn2)C1 ZINC000223679384 351989321 /nfs/dbraw/zinc/98/93/21/351989321.db2.gz BSKOAHXTMWWTHJ-UHFFFAOYSA-N 1 0 291.399 0.816 50 0 CCAARO COC(=O)Nc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C2)cc1 ZINC000225425346 352004642 /nfs/dbraw/zinc/00/46/42/352004642.db2.gz GGRDMXOOUFLSFL-SNVBAGLBSA-N 1 0 299.352 0.505 50 0 CCAARO C[C@@H]([NH3+])C(=O)N(C)Cc1ccccc1N1CCOCC1 ZINC000237442756 352264554 /nfs/dbraw/zinc/26/45/54/352264554.db2.gz OKTRVOQOLVUZCA-GFCCVEGCSA-N 1 0 277.368 0.829 50 0 CCAARO Cc1nc(C[C@H]2CCCN(C(=O)[C@H]3CC[NH2+]C3)C2)no1 ZINC000237774358 352282719 /nfs/dbraw/zinc/28/27/19/352282719.db2.gz CCZQRFZKDRSXOG-NEPJUHHUSA-N 1 0 278.356 0.769 50 0 CCAARO C[N@@H+]1CCCN(c2cc([C@H]3C[C@@H](O)C3)ncn2)CC1 ZINC000240203809 352303918 /nfs/dbraw/zinc/30/39/18/352303918.db2.gz JTPNJSARNWCSGM-TXEJJXNPSA-N 1 0 262.357 0.857 50 0 CCAARO CN(c1ccc(C(=O)N[C@@H]2CC[NH2+]C2)cc1)S(C)(=O)=O ZINC000244633291 352309465 /nfs/dbraw/zinc/30/94/65/352309465.db2.gz GANUGJIKXWMSGQ-LLVKDONJSA-N 1 0 297.380 0.174 50 0 CCAARO CN1CCN(C(=O)CN2CC(c3ccccn3)C2)CC1 ZINC000244795325 352313228 /nfs/dbraw/zinc/31/32/28/352313228.db2.gz RECMGXAHYRMETC-UHFFFAOYSA-N 1 0 274.368 0.255 50 0 CCAARO CS(=O)(=O)NCC[N@@H+]1CC[C@H]2OCCC[C@H]2C1 ZINC000246723902 352380329 /nfs/dbraw/zinc/38/03/29/352380329.db2.gz OJIUFYQIVARVHC-WDEREUQCSA-N 1 0 262.375 0.037 50 0 CCAARO CCOCCN1CC[N@H+](CCC(=O)N(C)C)C[C@H]1C ZINC000247976388 352429321 /nfs/dbraw/zinc/42/93/21/352429321.db2.gz IQIDLZLSEXEMTK-CYBMUJFWSA-N 1 0 271.405 0.507 50 0 CCAARO C[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)CN1CSCC1=O ZINC000248127474 352431232 /nfs/dbraw/zinc/43/12/32/352431232.db2.gz MCYADWASOYUBAP-NWDGAFQWSA-N 1 0 297.424 0.605 50 0 CCAARO COc1cccc2sc(NC(=O)[C@H]3C[C@H](O)C[NH2+]3)nc21 ZINC000299751662 354046719 /nfs/dbraw/zinc/04/67/19/354046719.db2.gz RFEHPTPZPCOWIL-JGVFFNPUSA-N 1 0 293.348 0.966 50 0 CCAARO Nc1cc(C(=O)NC[C@H]2CC[N@@H+](C3CCCC3)C2)[nH]n1 ZINC000299759534 354048882 /nfs/dbraw/zinc/04/88/82/354048882.db2.gz OGSQSQVKAVNHCN-SNVBAGLBSA-N 1 0 277.372 0.986 50 0 CCAARO CN(C)S(=O)(=O)NCCC[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000330463542 354369029 /nfs/dbraw/zinc/36/90/29/354369029.db2.gz ZVUCZOLGGPYNHY-SNVBAGLBSA-N 1 0 292.405 0.020 50 0 CCAARO NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@H]1CC[NH2+]C1 ZINC000062114584 283332858 /nfs/dbraw/zinc/33/28/58/283332858.db2.gz VJFIOEBIKCCRNI-AAEUAGOBSA-N 1 0 273.336 0.035 50 0 CCAARO CN(C)C(=O)NCC(=O)N(C)CC1CC[NH+](C)CC1 ZINC000584887649 359226816 /nfs/dbraw/zinc/22/68/16/359226816.db2.gz GARHBLBNOMBFRQ-UHFFFAOYSA-N 1 0 270.377 0.058 50 0 CCAARO Cc1c[nH]c(CN2CCOC[C@@H](C[NH+](C)C)C2)n1 ZINC000584891210 359230486 /nfs/dbraw/zinc/23/04/86/359230486.db2.gz GLXNAKCSEQRHMT-LBPRGKRZSA-N 1 0 252.362 0.728 50 0 CCAARO CO[C@H]1C[N@H+](C)C[C@@H]1Nc1nc2ccccc2n1CCO ZINC000584893999 359233917 /nfs/dbraw/zinc/23/39/17/359233917.db2.gz JKVSOAFPBUJRBN-JSGCOSHPSA-N 1 0 290.367 0.770 50 0 CCAARO Cn1ncnc1CC[NH2+][C@@H]1CCC(=O)N(CC2CC2)CC1 ZINC000584897041 359236745 /nfs/dbraw/zinc/23/67/45/359236745.db2.gz IWSGMEACTVJOFS-CYBMUJFWSA-N 1 0 291.399 0.738 50 0 CCAARO O=C(CCC[NH+]1CCCC1)N1CCN(CCCCO)CC1 ZINC000584896981 359237002 /nfs/dbraw/zinc/23/70/02/359237002.db2.gz NYLCUFNIMKVIBB-UHFFFAOYSA-N 1 0 297.443 0.779 50 0 CCAARO CN1CC[C@H](NC(=O)C[NH+]2CCCCCCC2)C1=O ZINC000584896210 359237123 /nfs/dbraw/zinc/23/71/23/359237123.db2.gz QBSAEQQOJMMMGE-LBPRGKRZSA-N 1 0 267.373 0.599 50 0 CCAARO COCCN(C)CC(=O)N1CCC[C@H](C[NH+]2CCCC2)C1 ZINC000584898184 359238222 /nfs/dbraw/zinc/23/82/22/359238222.db2.gz HYNFCPAGCNOCSI-OAHLLOKOSA-N 1 0 297.443 0.899 50 0 CCAARO Cc1n[nH]c(C)c1CC(=O)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000584898261 359239457 /nfs/dbraw/zinc/23/94/57/359239457.db2.gz FDSLSJCVGAUHTG-KBPBESRZSA-N 1 0 292.383 0.237 50 0 CCAARO CCCCNC(=O)[C@H](C)N1CCC[C@@](O)(C[NH+](C)C)C1 ZINC000585141948 359252627 /nfs/dbraw/zinc/25/26/27/359252627.db2.gz JPANHIVDIYRGPO-DZGCQCFKSA-N 1 0 285.432 0.680 50 0 CCAARO CNC(=O)[C@H]([NH2+]CCO[C@@H]1CCCCO1)C(C)C ZINC000193089287 283435713 /nfs/dbraw/zinc/43/57/13/283435713.db2.gz KIQVDMPDDPKSJG-VXGBXAGGSA-N 1 0 258.362 0.890 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CCO[C@@H]([C@H]2CCCO2)C1 ZINC000237942154 296015698 /nfs/dbraw/zinc/01/56/98/296015698.db2.gz WEWQJSYRMCYPEE-QJPTWQEYSA-N 1 0 254.330 0.145 50 0 CCAARO COCc1cccc(S(=O)(=O)N[C@H]2CCC[NH2+]C2)c1 ZINC000178893562 189152890 /nfs/dbraw/zinc/15/28/90/189152890.db2.gz ZZGWHXWDRSBVBJ-LBPRGKRZSA-N 1 0 284.381 0.863 50 0 CCAARO CC1(C)CC[C@H](CO)[N@H+](C[C@@H](O)Cn2cccn2)C1 ZINC000621377851 366754903 /nfs/dbraw/zinc/75/49/03/366754903.db2.gz HXYCLJIDBUCMBV-CHWSQXEVSA-N 1 0 267.373 0.727 50 0 CCAARO CN1CCN(C(=O)CC[N@@H+]2C[C@@H]3C[C@H]2CS3)CC1 ZINC000335584264 212297233 /nfs/dbraw/zinc/29/72/33/212297233.db2.gz PXTNWXRHBLYPPX-RYUDHWBXSA-N 1 0 269.414 0.340 50 0 CCAARO Cn1cc(S(=O)(=O)N2CCC[C@H]2C[NH3+])nc1Cl ZINC000237801645 189889913 /nfs/dbraw/zinc/88/99/13/189889913.db2.gz XHXQSBNWUIUBDK-ZETCQYMHSA-N 1 0 278.765 0.185 50 0 CCAARO Cn1cncc1C[NH2+]C[C@]1(N2CCOCC2)CCSC1 ZINC000237934131 189893795 /nfs/dbraw/zinc/89/37/95/189893795.db2.gz KZYJWOUJYVEGIG-CQSZACIVSA-N 1 0 296.440 0.718 50 0 CCAARO NC(=O)NC[C@H]1CCCCN1C(=O)CC1CC[NH2+]CC1 ZINC000237900115 189892674 /nfs/dbraw/zinc/89/26/74/189892674.db2.gz ZACLDZGERYUDEJ-GFCCVEGCSA-N 1 0 282.388 0.426 50 0 CCAARO CC[C@H](C)[NH+]1CCN(C(=O)c2ccc3n[nH]nc3n2)CC1 ZINC000333174032 205092528 /nfs/dbraw/zinc/09/25/28/205092528.db2.gz OHNUHNICBMFIML-JTQLQIEISA-N 1 0 288.355 0.909 50 0 CCAARO Cn1c(COc2cccnc2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244796176 189912085 /nfs/dbraw/zinc/91/20/85/189912085.db2.gz RUKFAXDTVXOLCZ-AOOOYVTPSA-N 1 0 259.313 0.994 50 0 CCAARO C[NH+]1CCN(c2nc3ccccc3c(NCCO)n2)CC1 ZINC000002180580 388755958 /nfs/dbraw/zinc/75/59/58/388755958.db2.gz BBQYGFZJQCONDI-UHFFFAOYSA-N 1 0 287.367 0.786 50 0 CCAARO COc1ccc(OC[C@H](O)CN2CC[NH+](C)CC2)cc1 ZINC000019363241 388791980 /nfs/dbraw/zinc/79/19/80/388791980.db2.gz NHFOZTDVFFHBCI-CYBMUJFWSA-N 1 0 280.368 0.682 50 0 CCAARO C[C@@H](C(=O)N1CCC(C)CC1)[NH+]1CCC(C(N)=O)CC1 ZINC000023218055 388802698 /nfs/dbraw/zinc/80/26/98/388802698.db2.gz WPRXYNAWKBARRD-LBPRGKRZSA-N 1 0 281.400 0.831 50 0 CCAARO CC(=O)Nc1cccc(NS(=O)(=O)CC[NH3+])c1 ZINC000011570281 388772124 /nfs/dbraw/zinc/77/21/24/388772124.db2.gz RDWUCWKHGRSZAE-UHFFFAOYSA-N 1 0 257.315 0.345 50 0 CCAARO [NH3+]CC(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000011957057 388777523 /nfs/dbraw/zinc/77/75/23/388777523.db2.gz ATWOUKNVSMENRG-UHFFFAOYSA-N 1 0 277.324 0.018 50 0 CCAARO COCCN1CCC[C@@](O)(C[NH2+]C(C)(C)C)C1=O ZINC000012466939 388784744 /nfs/dbraw/zinc/78/47/44/388784744.db2.gz KUIXCJJCWFITCY-CYBMUJFWSA-N 1 0 258.362 0.374 50 0 CCAARO CC[N@@H+]1CCC[C@H](NC(=O)c2csc(N)n2)C1 ZINC000055188415 388931667 /nfs/dbraw/zinc/93/16/67/388931667.db2.gz AGRYSYOFBLDPLO-QMMMGPOBSA-N 1 0 254.359 0.939 50 0 CCAARO CC(C)[C@@H](C)NC(=O)C1CC[NH+]([C@H](C)C(N)=O)CC1 ZINC000058299149 388935074 /nfs/dbraw/zinc/93/50/74/388935074.db2.gz RFFMKYHIWHETNA-GHMZBOCLSA-N 1 0 269.389 0.733 50 0 CCAARO O[C@@H](C[NH2+][C@H]1CCc2ncnn2C1)COCc1ccco1 ZINC000072253933 388960387 /nfs/dbraw/zinc/96/03/87/388960387.db2.gz VVSWKOSEYWSNSH-RYUDHWBXSA-N 1 0 292.339 0.353 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1CCC[C@H]1C[NH3+] ZINC000061884027 388938211 /nfs/dbraw/zinc/93/82/11/388938211.db2.gz ILCFWPRSJGDFFK-VHSXEESVSA-N 1 0 272.374 0.432 50 0 CCAARO C[N@@H+](Cc1ccccc1)C[C@H](O)CN1CCOCC1 ZINC000065575304 388943051 /nfs/dbraw/zinc/94/30/51/388943051.db2.gz GKLWMMZWPBGEAT-HNNXBMFYSA-N 1 0 264.369 0.812 50 0 CCAARO CCn1c(=O)n(C[C@H]2CCCO2)nc1C1CC[NH2+]CC1 ZINC000065435827 388943309 /nfs/dbraw/zinc/94/33/09/388943309.db2.gz GJLLGCGSQGCRSY-GFCCVEGCSA-N 1 0 280.372 0.711 50 0 CCAARO CCCS(=O)(=O)NC[C@@H]1CCC[N@@H+]1CCOC ZINC000069739983 388951685 /nfs/dbraw/zinc/95/16/85/388951685.db2.gz YOEOJVVVIDNBOQ-NSHDSACASA-N 1 0 264.391 0.427 50 0 CCAARO C[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(=O)Cn1cccn1 ZINC000069740243 388951885 /nfs/dbraw/zinc/95/18/85/388951885.db2.gz NPPBMBJOXIWWOM-STQMWFEESA-N 1 0 262.357 0.968 50 0 CCAARO C[C@@](CO)([NH2+]CCS(C)(=O)=O)C1CCCCC1 ZINC000096420053 389060586 /nfs/dbraw/zinc/06/05/86/389060586.db2.gz IKTZZVCYLGVNKI-LBPRGKRZSA-N 1 0 263.403 0.952 50 0 CCAARO CC(C)OCCC[N@@H+]1CCC[C@@H]1CS(N)(=O)=O ZINC000095401464 389041672 /nfs/dbraw/zinc/04/16/72/389041672.db2.gz FYVBRZKKWNSNEA-LLVKDONJSA-N 1 0 264.391 0.554 50 0 CCAARO CN1CC[NH+](CC2(CNC(=O)c3ccc[nH]3)CC2)CC1 ZINC000299778428 389041979 /nfs/dbraw/zinc/04/19/79/389041979.db2.gz QBVQBRUMWAMUMY-UHFFFAOYSA-N 1 0 276.384 0.772 50 0 CCAARO Cc1nn(C)c2nc(N[C@@H]3C[C@@H](CO)[N@H+](C)C3)sc12 ZINC000096160536 389045730 /nfs/dbraw/zinc/04/57/30/389045730.db2.gz ZJODGTDHTBGUBJ-BDAKNGLRSA-N 1 0 281.385 0.815 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N2CCC[C@@H]2C[NH3+])C1 ZINC000111372756 389106744 /nfs/dbraw/zinc/10/67/44/389106744.db2.gz XGLSZGZIPJJKHS-GHMZBOCLSA-N 1 0 261.391 0.386 50 0 CCAARO O[C@@H]1C[C@@H]2CC[N@@H+]3Cc4cc5c(cc4[C@H]([C@H]23)[C@H]1O)OCO5 ZINC000015414571 285334374 /nfs/dbraw/zinc/33/43/74/285334374.db2.gz VJILFEGOWCJNIK-FZPJYDSMSA-N 1 0 289.331 0.829 50 0 biogenic CCAARO [NH3+][C@@H]1CCCN(C(=O)c2cccc(-n3cncn3)c2)C1 ZINC000158495089 389342929 /nfs/dbraw/zinc/34/29/29/389342929.db2.gz SRUYGVRWWVTSBI-GFCCVEGCSA-N 1 0 271.324 0.831 50 0 CCAARO CC(C)[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CC[C@H]([NH3+])C1 ZINC000262632737 389291190 /nfs/dbraw/zinc/29/11/90/389291190.db2.gz NQXXTRZVFANZCG-OUAUKWLOSA-N 1 0 253.346 0.097 50 0 CCAARO C[C@H](OC[C@@H]1CCCO1)C(=O)N1CC[C@H]([NH3+])C[C@H]1C ZINC000408519126 389372882 /nfs/dbraw/zinc/37/28/82/389372882.db2.gz APLSFQPWJNOJKR-VOAKCMCISA-N 1 0 270.373 0.909 50 0 CCAARO Cc1c[nH]c(CNC(=O)N2CC[C@@H](C[NH+](C)C)C2)n1 ZINC000426658525 389676292 /nfs/dbraw/zinc/67/62/92/389676292.db2.gz RZKRKIQZSORWIH-NSHDSACASA-N 1 0 265.361 0.811 50 0 CCAARO Cn1cccc1C(=O)C(=O)NC(C)(C)C[NH+](C)C ZINC000457232936 390035099 /nfs/dbraw/zinc/03/50/99/390035099.db2.gz HYLCMDWMUHEKGR-UHFFFAOYSA-N 1 0 251.330 0.664 50 0 CCAARO COC(=O)CCN1CC[N@H+](C[C@@H]2CCOC2)[C@@H](C)C1 ZINC000096492494 533425961 /nfs/dbraw/zinc/42/59/61/533425961.db2.gz TWUUHTOGWAECIB-STQMWFEESA-N 1 0 270.373 0.592 50 0 CCAARO CN1C[C@@H](NC(=O)[C@@H](C[NH3+])c2ccccc2)CC1=O ZINC000261617801 131157014 /nfs/dbraw/zinc/15/70/14/131157014.db2.gz UHDHNYVYMXCJOF-RYUDHWBXSA-N 1 0 261.325 0.076 50 0 CCAARO CCOc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1 ZINC000005156574 170071824 /nfs/dbraw/zinc/07/18/24/170071824.db2.gz CHLJBNZPFONSOL-UHFFFAOYSA-N 1 0 272.370 0.925 50 0 CCAARO CCCNc1ncc(CN2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)cn1 ZINC000426739788 411819220 /nfs/dbraw/zinc/81/92/20/411819220.db2.gz QIDHUBYCFWPKGZ-NMWPEEMBSA-N 1 0 287.411 1.481 50 0 CCAARO Nc1ncc(C(=O)NCCC[N@@H+]2CCC[C@@H](CO)C2)s1 ZINC000584888005 411835110 /nfs/dbraw/zinc/83/51/10/411835110.db2.gz WWEQOJGNVNUKKU-SNVBAGLBSA-N 1 0 298.412 0.550 50 0 CCAARO CCOc1ccc(-n2nnnc2CN2CC[NH2+]CC2)cc1 ZINC000026422820 171483405 /nfs/dbraw/zinc/48/34/05/171483405.db2.gz OWWCDIZQBCDQSI-UHFFFAOYSA-N 1 0 288.355 0.466 50 0 CCAARO CS(=O)(=O)NCC[NH2+]Cc1c[nH]nc1-c1cccnc1 ZINC000037241679 173058197 /nfs/dbraw/zinc/05/81/97/173058197.db2.gz YOUCISSLSYOKKJ-UHFFFAOYSA-N 1 0 295.368 0.111 50 0 CCAARO C[C@@H]1C[C@H](C)C[N@@H+](CCNC(=O)c2nccnc2N)C1 ZINC000040535717 174320202 /nfs/dbraw/zinc/32/02/02/174320202.db2.gz WXTVQKGDSVRXRF-PHIMTYICSA-N 1 0 277.372 0.767 50 0 CCAARO CCOC(=O)[C@@]1(C)[C@H](N(C)C)C(C)(C)S1(=O)=O ZINC000045028141 175293321 /nfs/dbraw/zinc/29/33/21/175293321.db2.gz HRHZNGNCDIBWTD-LDYMZIIASA-N 1 0 263.359 0.445 50 0 CCAARO Cc1cc(F)ccc1S(=O)(=O)N1CC[C@@H]([NH3+])C1 ZINC000050241802 175512095 /nfs/dbraw/zinc/51/20/95/175512095.db2.gz MFKJOCNKONSOJA-SNVBAGLBSA-N 1 0 258.318 0.856 50 0 CCAARO C/C=C(\C)C[NH+]1CCC(CNC(=O)Cn2cnnn2)CC1 ZINC000067856764 175797785 /nfs/dbraw/zinc/79/77/85/175797785.db2.gz HNYUBJZMISWKSP-KGVSQERTSA-N 1 0 292.387 0.468 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CCC1CCCC1 ZINC000067879268 175799192 /nfs/dbraw/zinc/79/91/92/175799192.db2.gz WBIHJCXNZJKXAZ-RYUDHWBXSA-N 1 0 267.373 0.631 50 0 CCAARO Cc1cnn([C@H](C)[C@H](C)[NH2+]C[C@H](O)CN2CCOCC2)c1 ZINC000069459555 175832242 /nfs/dbraw/zinc/83/22/42/175832242.db2.gz VOPQICIVIIFJFC-ZNMIVQPWSA-N 1 0 296.415 0.424 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1[nH]c(CC)nc1C ZINC000071279021 176108057 /nfs/dbraw/zinc/10/80/57/176108057.db2.gz RHJCWIGXFPKVTH-PWSUYJOCSA-N 1 0 279.388 0.318 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@H]2CCC[NH2+]C2)cc1F ZINC000071397327 176150831 /nfs/dbraw/zinc/15/08/31/176150831.db2.gz IVHNRXIXNIYQTC-VIFPVBQESA-N 1 0 288.344 0.865 50 0 CCAARO C[NH2+]CC(=O)N[C@@H]1CCCN(C(=O)c2cccs2)C1 ZINC000071405604 176155835 /nfs/dbraw/zinc/15/58/35/176155835.db2.gz AEGOSWRWUMMBPH-SNVBAGLBSA-N 1 0 281.381 0.688 50 0 CCAARO C[NH2+]CC(=O)N1CCCC[C@@H]1CCN1CCCC1=O ZINC000071730326 176256043 /nfs/dbraw/zinc/25/60/43/176256043.db2.gz ZGDWRIDTNSZAJP-GFCCVEGCSA-N 1 0 267.373 0.599 50 0 CCAARO C[NH2+]CC(=O)N1CCC[C@@H](OCc2ccccn2)C1 ZINC000071749648 176259464 /nfs/dbraw/zinc/25/94/64/176259464.db2.gz CFXMNOGJHZLCEP-CYBMUJFWSA-N 1 0 263.341 0.809 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(Cc2nccn2C)C[C@H]1C ZINC000071864547 176281300 /nfs/dbraw/zinc/28/13/00/176281300.db2.gz VVBZQYIWPDMDHL-VXGBXAGGSA-N 1 0 252.362 0.307 50 0 CCAARO CN1CCO[C@H](C[NH2+]C[C@H](O)c2ccc3c(c2)OCO3)C1 ZINC000071877190 176286625 /nfs/dbraw/zinc/28/66/25/176286625.db2.gz FPHZELAEXDMHAL-OLZOCXBDSA-N 1 0 294.351 0.369 50 0 CCAARO COc1ccccc1CNC(=O)C[NH2+]CCn1cccn1 ZINC000071879265 176287149 /nfs/dbraw/zinc/28/71/49/176287149.db2.gz JJKVAHGZHBPQTF-UHFFFAOYSA-N 1 0 288.351 0.798 50 0 CCAARO CNC(=O)c1cccnc1N1CCOC[C@@H](C[NH+](C)C)C1 ZINC000072164675 176331300 /nfs/dbraw/zinc/33/13/00/176331300.db2.gz UGTPTTNLYNKCAP-LBPRGKRZSA-N 1 0 292.383 0.456 50 0 CCAARO COc1ccc(C(=O)N2CC[C@@](O)(C[NH+](C)C)C2)cc1O ZINC000072174317 176333863 /nfs/dbraw/zinc/33/38/63/176333863.db2.gz RZPCGKNXHAESGK-OAHLLOKOSA-N 1 0 294.351 0.539 50 0 CCAARO O[C@H](CN1CCOCC1)C[N@@H+]1CCO[C@@H]2CCCC[C@@H]21 ZINC000076513279 177030828 /nfs/dbraw/zinc/03/08/28/177030828.db2.gz PWEIYXUINFLSIJ-QLFBSQMISA-N 1 0 284.400 0.323 50 0 CCAARO CN(Cc1noc2c1CCCC2)C[C@]1(O)C[NH2+]CCOC1 ZINC000077338136 177254145 /nfs/dbraw/zinc/25/41/45/177254145.db2.gz KLOAROXXZBIPGJ-OAHLLOKOSA-N 1 0 295.383 0.336 50 0 CCAARO Cc1nc2cc(CNC[C@]3(O)CC[NH2+]C3)ccc2n1C ZINC000077419113 177265066 /nfs/dbraw/zinc/26/50/66/177265066.db2.gz QTGCSBQCDPZNBK-HNNXBMFYSA-N 1 0 274.368 0.696 50 0 CCAARO CN(Cc1[nH]nc2c1CCC2)C[C@]1(O)CC[NH2+]C1 ZINC000077538404 177279198 /nfs/dbraw/zinc/27/91/98/177279198.db2.gz PCEDBDTUMGSZTD-ZDUSSCGKSA-N 1 0 250.346 0.055 50 0 CCAARO Cn1cc(N2CCC[C@H]([N@H+](C)CC3CC(O)C3)C2=O)cn1 ZINC000190185667 544793704 /nfs/dbraw/zinc/79/37/04/544793704.db2.gz MSWZCGKGEXIWBG-UBHUBRDASA-N 1 0 292.383 0.618 50 0 CCAARO [NH3+]Cc1cc(C(=O)N[C@H]2CCCC[C@@H]2CO)ccn1 ZINC000231793510 544860192 /nfs/dbraw/zinc/86/01/92/544860192.db2.gz GNSMQUYEAMHWGX-YPMHNXCESA-N 1 0 263.341 0.821 50 0 CCAARO COC(=O)c1ccc(NC(=O)CN2CC[NH2+]CC2)cc1 ZINC000019976807 260115440 /nfs/dbraw/zinc/11/54/40/260115440.db2.gz GNKBRGHNZZUWND-UHFFFAOYSA-N 1 0 277.324 0.317 50 0 CCAARO CCNC(=O)[C@H]1CCC[N@@H+](C2CCN(C)CC2)C1 ZINC000014972216 276263373 /nfs/dbraw/zinc/26/33/73/276263373.db2.gz JXGRLWDWCQMTCG-LBPRGKRZSA-N 1 0 253.390 0.929 50 0 CCAARO C[NH+]1CCN(CCC(=O)Nc2nccs2)CC1 ZINC000019811251 277104771 /nfs/dbraw/zinc/10/47/71/277104771.db2.gz PQSQMEOKRXUPDA-UHFFFAOYSA-N 1 0 254.359 0.719 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CCCN1C(=O)[C@H]1CCOC1 ZINC000106771840 277213904 /nfs/dbraw/zinc/21/39/04/277213904.db2.gz BMKDKNSNUJMASS-STQMWFEESA-N 1 0 270.373 0.592 50 0 CCAARO CC(C)(O)CN1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069630192 277316944 /nfs/dbraw/zinc/31/69/44/277316944.db2.gz XOCZSELTJMXELN-GFCCVEGCSA-N 1 0 258.406 0.782 50 0 CCAARO CC(=O)NC1(C(=O)N2CC[C@@H]([NH3+])C2)CCCCC1 ZINC000132228185 278080677 /nfs/dbraw/zinc/08/06/77/278080677.db2.gz KDHPUYQGQFNQAA-LLVKDONJSA-N 1 0 253.346 0.385 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000126306709 278452974 /nfs/dbraw/zinc/45/29/74/278452974.db2.gz PTQMUNLVHZBCSW-IUCAKERBSA-N 1 0 293.289 0.218 50 0 CCAARO CC(C)CC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1 ZINC000089821158 278768880 /nfs/dbraw/zinc/76/88/80/278768880.db2.gz NDKWBHYSMFKZLQ-CHWSQXEVSA-N 1 0 274.430 0.884 50 0 CCAARO CC[NH+](CC)C[C@@H](O)CN1C(=O)NC(C)(C)C1=O ZINC000000112249 279120278 /nfs/dbraw/zinc/12/02/78/279120278.db2.gz NVZJRQFSGFQQHN-SECBINFHSA-N 1 0 257.334 0.020 50 0 CCAARO Cc1nn(C)c(Cl)c1C(=O)N1CCC[NH2+]CC1 ZINC000178361509 279196170 /nfs/dbraw/zinc/19/61/70/279196170.db2.gz LOUFRZSTZWZRMC-UHFFFAOYSA-N 1 0 256.737 0.817 50 0 CCAARO Cc1cc(-c2cc(N3CC[NH+](C)CC3)nc(N)n2)n[nH]1 ZINC000097729665 280284638 /nfs/dbraw/zinc/28/46/38/280284638.db2.gz CGXSNMJLKKTVPC-UHFFFAOYSA-N 1 0 273.344 0.509 50 0 CCAARO Cc1cc(N(C)C)nc(N2CC[NH+](C[C@H](C)O)CC2)n1 ZINC000069700647 280537521 /nfs/dbraw/zinc/53/75/21/280537521.db2.gz SAUDRBCNFFVLJT-LBPRGKRZSA-N 1 0 279.388 0.354 50 0 CCAARO CN1CCN(C(=O)[C@H]2CC[C@@H]([NH3+])C2)C(C)(C)C1=O ZINC000094866243 290026792 /nfs/dbraw/zinc/02/67/92/290026792.db2.gz NWJHSLRVZKYWMH-VHSXEESVSA-N 1 0 253.346 0.193 50 0 CCAARO COC[C@H](C)S(=O)(=O)N1C[C@H]2CCC[N@@H+]2C[C@@H]1C ZINC000072287564 293057538 /nfs/dbraw/zinc/05/75/38/293057538.db2.gz FPSBMJJULBBPPA-SDDRHHMPSA-N 1 0 276.402 0.520 50 0 CCAARO [NH3+]C[C@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000019861976 295264638 /nfs/dbraw/zinc/26/46/38/295264638.db2.gz WBKSJQYYEQCTGD-LLVKDONJSA-N 1 0 250.298 0.747 50 0 CCAARO C[C@H]1CC[C@@H](C(N)=O)CN1C(=O)c1ccc(C[NH3+])cc1 ZINC000037821484 300034717 /nfs/dbraw/zinc/03/47/17/300034717.db2.gz OCSXKIXARUMCRL-GXFFZTMASA-N 1 0 275.352 0.871 50 0 CCAARO Cc1nn(C)cc1S(=O)(=O)N[C@H]1CCC[NH2+][C@H]1C ZINC000333638765 302796783 /nfs/dbraw/zinc/79/67/83/302796783.db2.gz BVYFAIUXPOUDDW-WPRPVWTQSA-N 1 0 272.374 0.147 50 0 CCAARO [NH3+][C@@H]1CCC[C@H](C(=O)N2CCO[C@H]([C@@H]3CCCO3)C2)C1 ZINC000372122039 303463020 /nfs/dbraw/zinc/46/30/20/303463020.db2.gz SHTLJMBMVLNLMG-CRWXNKLISA-N 1 0 282.384 0.910 50 0 CCAARO CC(C)Cc1cc(CNC(=O)[C@H]2C[NH2+]CCO2)on1 ZINC000534577173 328310422 /nfs/dbraw/zinc/31/04/22/328310422.db2.gz HYXSKMOCHXZTBL-GFCCVEGCSA-N 1 0 267.329 0.478 50 0 CCAARO CN1CC[NH+](CC2(CNC(=O)c3cncnc3)CC2)CC1 ZINC000534577227 328310503 /nfs/dbraw/zinc/31/05/03/328310503.db2.gz KTUDWDUHTBZRCY-UHFFFAOYSA-N 1 0 289.383 0.234 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)CCc1ccc2c(c1)OCO2 ZINC000534579081 328311177 /nfs/dbraw/zinc/31/11/77/328311177.db2.gz XDUSZOSRERDKBD-FZMZJTMJSA-N 1 0 292.335 0.451 50 0 CCAARO O=C(NCCc1nc2c(s1)CCC2)[C@H]1C=CC[NH2+]1 ZINC000534591472 328318386 /nfs/dbraw/zinc/31/83/86/328318386.db2.gz VQRVLVWGWWBQMC-SNVBAGLBSA-N 1 0 263.366 0.819 50 0 CCAARO Cc1nc2c([nH]1)CCN(C(=O)NC[C@H](C)[NH+](C)C)C2 ZINC000534587771 328316332 /nfs/dbraw/zinc/31/63/32/328316332.db2.gz AVXSUJMRLOBKBK-VIFPVBQESA-N 1 0 265.361 0.736 50 0 CCAARO Cc1n[nH]c(CCC(=O)N2CC[NH2+]C[C@H]2C)c1C ZINC000534646484 328329633 /nfs/dbraw/zinc/32/96/33/328329633.db2.gz AZWFWCYAOMHIFJ-SECBINFHSA-N 1 0 250.346 0.779 50 0 CCAARO COCCN(C)CC(=O)N(C)C[C@H]1CCC[NH2+]C1 ZINC000534644688 328330400 /nfs/dbraw/zinc/33/04/00/328330400.db2.gz BPEKMOGVZIYSKU-LBPRGKRZSA-N 1 0 257.378 0.023 50 0 CCAARO CCCc1cc(N[C@@H]2CC[NH2+]C[C@H]2O)nc(C)n1 ZINC000534630530 328331132 /nfs/dbraw/zinc/33/11/32/328331132.db2.gz GZOBZKKSDJWSID-VXGBXAGGSA-N 1 0 250.346 0.872 50 0 CCAARO OCC(CO)[NH2+]C[C@@H]1CCN(c2ccc(F)cc2)C1 ZINC000534635298 328333407 /nfs/dbraw/zinc/33/34/07/328333407.db2.gz NHFCENYXLFFOIB-NSHDSACASA-N 1 0 268.332 0.595 50 0 CCAARO O=C(CCN1CCCCCC1=O)N1C[C@@H]2CC[NH2+][C@@H]2C1 ZINC000534635578 328333464 /nfs/dbraw/zinc/33/34/64/328333464.db2.gz AWXIZOMOJYSLIC-QWHCGFSZSA-N 1 0 279.384 0.599 50 0 CCAARO Cc1cnn([C@H](C)C(=O)N2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)c1 ZINC000534650105 328336482 /nfs/dbraw/zinc/33/64/82/328336482.db2.gz CHLRBXWRHYOKFI-RGDJUOJXSA-N 1 0 274.368 0.961 50 0 CCAARO C[C@H]1CN(c2ccc(-c3nccn3C)nn2)CC[NH2+]1 ZINC000534649197 328343805 /nfs/dbraw/zinc/34/38/05/328343805.db2.gz KXQSISAIOYPBFT-JTQLQIEISA-N 1 0 258.329 0.675 50 0 CCAARO Cc1cc(=O)c(C(=O)N2CCC[C@@H](CC[NH3+])C2)cn1C ZINC000534655127 328339321 /nfs/dbraw/zinc/33/93/21/328339321.db2.gz HFCBQBUVHWSUHU-LBPRGKRZSA-N 1 0 277.368 0.895 50 0 CCAARO CCn1ncnc1[C@@H](C)NC(=O)CN(C)C1CC[NH2+]CC1 ZINC000534672330 328348040 /nfs/dbraw/zinc/34/80/40/328348040.db2.gz PFEVYIFJZHZUQH-LLVKDONJSA-N 1 0 294.403 0.159 50 0 CCAARO O=C(NCCN1CCc2ccccc21)[C@@H]1C=CC[NH2+]1 ZINC000534676885 328352048 /nfs/dbraw/zinc/35/20/48/328352048.db2.gz NQUMYKARZFABHZ-ZDUSSCGKSA-N 1 0 257.337 0.693 50 0 CCAARO CC(C)C(=O)NCC[NH2+]C[C@H](O)COc1ccccc1 ZINC000028262377 326948043 /nfs/dbraw/zinc/94/80/43/326948043.db2.gz HYWONZSREFAXIL-ZDUSSCGKSA-N 1 0 280.368 0.788 50 0 CCAARO O[C@@H](C[NH2+][C@@H]1CCc2ncnn2C1)COCc1ccco1 ZINC000072253931 329524073 /nfs/dbraw/zinc/52/40/73/329524073.db2.gz VVSWKOSEYWSNSH-NEPJUHHUSA-N 1 0 292.339 0.353 50 0 CCAARO Cn1cc(N2CC[C@H]([N@H+](C)CC(C)(C)O)C2=O)cn1 ZINC000177728677 335382460 /nfs/dbraw/zinc/38/24/60/335382460.db2.gz OJBCPHNLMTVLEW-NSHDSACASA-N 1 0 266.345 0.228 50 0 CCAARO CSc1ccc(CNC(=O)N[C@@H]2CC[NH2+]C[C@H]2O)cc1 ZINC000426739776 545094579 /nfs/dbraw/zinc/09/45/79/545094579.db2.gz NRFIATFSJNBENH-CHWSQXEVSA-N 1 0 295.408 0.931 50 0 CCAARO COC(=O)[C@@H](C)[C@H]([NH2+]CC(N)=O)c1ccccc1 ZINC000096456581 534234106 /nfs/dbraw/zinc/23/41/06/534234106.db2.gz CKFWLXFNKABEKY-CABZTGNLSA-N 1 0 250.298 0.612 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)[C@H](C[NH3+])c2ccccc2)C1 ZINC000061612107 519700590 /nfs/dbraw/zinc/70/05/90/519700590.db2.gz XRSWFKHEIGWZFO-LSDHHAIUSA-N 1 0 289.379 0.856 50 0 CCAARO CC(=O)N1CC([NH2+]C2CCN([C@H]3CCOC3)CC2)C1 ZINC000585091208 545102570 /nfs/dbraw/zinc/10/25/70/545102570.db2.gz KCSKQBXAJXHJRL-AWEZNQCLSA-N 1 0 267.373 0.060 50 0 CCAARO O=C(NCC[C@H]1CCCCO1)[C@]1(O)CCC[NH2+]C1 ZINC000585095625 545102706 /nfs/dbraw/zinc/10/27/06/545102706.db2.gz JALAQDQNVRVBOF-YPMHNXCESA-N 1 0 256.346 0.176 50 0 CCAARO COc1ccc(CN(C)C(=O)[C@H]2C[NH2+]CCN2C)cc1C ZINC000585136614 545102710 /nfs/dbraw/zinc/10/27/10/545102710.db2.gz MYSPKIHXLNIRFU-CQSZACIVSA-N 1 0 291.395 0.866 50 0 CCAARO Cc1c(C(=O)N(C)[C@@H](C)C[NH3+])cccc1N1CCNC1=O ZINC000179186239 525559761 /nfs/dbraw/zinc/55/97/61/525559761.db2.gz LNDQBMYSKALINC-JTQLQIEISA-N 1 0 290.367 0.944 50 0 CCAARO Cn1cc(C[NH2+][C@H]2CCCN(c3ncccn3)C2)nn1 ZINC000054860031 527223049 /nfs/dbraw/zinc/22/30/49/527223049.db2.gz JGSKWFIMLMYQDK-NSHDSACASA-N 1 0 273.344 0.364 50 0 CCAARO O[C@H]1CN(CCCn2cccn2)C[C@@H]1[NH+]1CCCCC1 ZINC000670434324 545234700 /nfs/dbraw/zinc/23/47/00/545234700.db2.gz RFEMDKRBSHUUDA-GJZGRUSLSA-N 1 0 278.400 0.804 50 0 CCAARO Cc1cc(Cl)cc2c(=O)n([C@@H]3C[NH2+]C[C@H]3O)cnc12 ZINC000670438452 545235067 /nfs/dbraw/zinc/23/50/67/545235067.db2.gz JASYUYPNZVEKCM-GHMZBOCLSA-N 1 0 279.727 0.864 50 0 CCAARO CCN1C[C@@H](C[N@H+](C)CCn2cnnc2)CC1=O ZINC000670439343 545235192 /nfs/dbraw/zinc/23/51/92/545235192.db2.gz PVUJHECXEFMYAU-LLVKDONJSA-N 1 0 251.334 0.078 50 0 CCAARO COCCOCC[N@H+]1C[C@H]2CCC[C@@H](C1)N(C)C2=O ZINC000670441474 545235406 /nfs/dbraw/zinc/23/54/06/545235406.db2.gz IOGOJPSBEIMVQK-OLZOCXBDSA-N 1 0 270.373 0.592 50 0 CCAARO O[C@H]1CN(c2ncnc3nc[nH]c32)C[C@@H]1[NH+]1CCCCC1 ZINC000670451521 545236205 /nfs/dbraw/zinc/23/62/05/545236205.db2.gz YDFMFGJCICUZKV-QWRGUYRKSA-N 1 0 288.355 0.388 50 0 CCAARO Cc1nc(CN2CCC([N@H+](C)CCO)CC2)n(C)c1C ZINC000670467099 545236904 /nfs/dbraw/zinc/23/69/04/545236904.db2.gz COEGPNVMBZCRAX-UHFFFAOYSA-N 1 0 280.416 0.925 50 0 CCAARO CNC(=O)C[C@@H]1CC[N@H+](Cc2cnc(N(C)C)nc2)C1 ZINC000670469506 545236914 /nfs/dbraw/zinc/23/69/14/545236914.db2.gz IDQOUXLDTQEKFY-NSHDSACASA-N 1 0 277.372 0.501 50 0 CCAARO Cn1ccnc1CCN1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000670472629 545237393 /nfs/dbraw/zinc/23/73/93/545237393.db2.gz MUBYNOQTPNJTRD-KBPBESRZSA-N 1 0 278.400 0.494 50 0 CCAARO CC(C)[C@H](CNC(=O)C1(CO)CC1)[NH+]1CCCC1 ZINC000670473782 545237484 /nfs/dbraw/zinc/23/74/84/545237484.db2.gz XWEGKTFWGDNQLN-LBPRGKRZSA-N 1 0 254.374 0.996 50 0 CCAARO CC[NH+]1CCN(CC(=O)NCCc2nccs2)CC1 ZINC000345691430 535658050 /nfs/dbraw/zinc/65/80/50/535658050.db2.gz AKMJMTKZUHPHCM-UHFFFAOYSA-N 1 0 282.413 0.439 50 0 CCAARO CO[C@H](CNC(=O)[C@@H]1C[C@H](O)C[NH2+]1)c1ccccc1 ZINC000269211329 536630146 /nfs/dbraw/zinc/63/01/46/536630146.db2.gz QCJDNRDITOULMI-RWMBFGLXSA-N 1 0 264.325 0.213 50 0 CCAARO CC(C)OC[C@H]([NH3+])C1(O)CCC2(CC1)OCCO2 ZINC000958527886 614035134 /nfs/dbraw/zinc/03/51/34/614035134.db2.gz HUUWKVDXNQUZPY-NSHDSACASA-N 1 0 259.346 0.787 50 0 CCAARO Cn1cncc1C(=O)NCCC[N@@H+]1CCC[C@@H](CO)C1 ZINC000299788904 625662589 /nfs/dbraw/zinc/66/25/89/625662589.db2.gz XAKQIDSYQYXVKV-GFCCVEGCSA-N 1 0 280.372 0.244 50 0 CCAARO Cc1n[nH]c(C)c1CC[N@H+](C)CCCn1cnnn1 ZINC000244866725 630844351 /nfs/dbraw/zinc/84/43/51/630844351.db2.gz WBIYAIBCTOIACK-UHFFFAOYSA-N 1 0 263.349 0.578 50 0 CCAARO [NH3+]CCC(=O)NC[C@@H]1CCCCN1C[C@@H](O)C(F)(F)F ZINC000864097545 645172577 /nfs/dbraw/zinc/17/25/77/645172577.db2.gz YZIUDWHFAKAFCW-VHSXEESVSA-N 1 0 297.321 0.229 50 0 CCAARO O[C@H](CN1CCOCC1)C[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000195512787 649601675 /nfs/dbraw/zinc/60/16/75/649601675.db2.gz BIUNLOZCDUWLEG-AWEZNQCLSA-N 1 0 294.399 0.282 50 0 CCAARO C/C=C/CS(=O)(=O)NC[C@@H](O)C[NH+]1CCC(C)CC1 ZINC000095433038 649757066 /nfs/dbraw/zinc/75/70/66/649757066.db2.gz MUIINMNJUILAKG-ITDFMYJTSA-N 1 0 290.429 0.575 50 0 CCAARO Cn1cncc1[C@H]([NH3+])[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 ZINC000958528223 649810359 /nfs/dbraw/zinc/81/03/59/649810359.db2.gz OVJSIPKKDRUTID-FZMZJTMJSA-N 1 0 296.371 0.792 50 0 CCAARO O=C(NCC[NH+]1CCCC1)[C@H]1CCCCn2nnnc21 ZINC000097638062 649839950 /nfs/dbraw/zinc/83/99/50/649839950.db2.gz KOURREFFXYCGPC-NSHDSACASA-N 1 0 278.360 0.153 50 0 CCAARO Nc1cc(C(=O)N2CC[C@H]([NH+]3CCCCC3)C2)[nH]n1 ZINC000080655655 815042080 /nfs/dbraw/zinc/04/20/80/815042080.db2.gz NAMSJHARGVJXSK-JTQLQIEISA-N 1 0 263.345 0.692 50 0 CCAARO COCC(=O)N[C@@H]1C[N@@H+](C2CCCCC2)CC[C@@H]1CO ZINC000581799039 811441635 /nfs/dbraw/zinc/44/16/35/811441635.db2.gz HPGKKLHOBOTJKG-TZMCWYRMSA-N 1 0 284.400 0.765 50 0 CCAARO Cc1cnc(C)c(Sc2nnc(C[NH3+])n2C)n1 ZINC000426361868 812759614 /nfs/dbraw/zinc/75/96/14/812759614.db2.gz AXNFUICVXCYEHT-UHFFFAOYSA-N 1 0 250.331 0.832 50 0 CCAARO CN(CC[N@H+](C)C1CCCC1)C(=O)c1cncc(=O)[nH]1 ZINC000426668167 812968500 /nfs/dbraw/zinc/96/85/00/812968500.db2.gz AFWCUPRGTYIXPD-UHFFFAOYSA-N 1 0 278.356 0.716 50 0 CCAARO Nc1n[nH]c(CCNC(=O)[C@@H]2CCC[N@@H+]3CCCC[C@H]23)n1 ZINC000426689296 812981931 /nfs/dbraw/zinc/98/19/31/812981931.db2.gz QQXNPCHWNMBGQD-GHMZBOCLSA-N 1 0 292.387 0.140 50 0 CCAARO CC(=O)NCCNc1nc(N(C)C)[nH+]c(C)c1C ZINC000032561100 816327169 /nfs/dbraw/zinc/32/71/69/816327169.db2.gz SQGGWWBIJUHAFG-UHFFFAOYSA-N 1 0 251.334 0.707 50 0 CCAARO C[C@H]([NH2+]Cc1cccc(CN2CCOCC2)c1)C(N)=O ZINC000032592898 816381719 /nfs/dbraw/zinc/38/17/19/816381719.db2.gz MZMDKTCHSAUETJ-LBPRGKRZSA-N 1 0 277.368 0.482 50 0 CCAARO CC[NH+]1CCC(N[C@H]2COC[C@@H]2N2CCOCC2)CC1 ZINC000823107057 821507516 /nfs/dbraw/zinc/50/75/16/821507516.db2.gz IYILOAKDFFKEGE-GJZGRUSLSA-N 1 0 283.416 0.160 50 0 CCAARO CCS(=O)(=O)NC[C@@H](C)N1CCC[N@@H+](C(C)C)CC1 ZINC000823412857 821518615 /nfs/dbraw/zinc/51/86/15/821518615.db2.gz WUPOFXUAPJZWFY-CYBMUJFWSA-N 1 0 291.461 0.730 50 0 CCAARO CN1CCCNC(=O)C12CC[NH+]([C@@H]1CCOC1)CC2 ZINC000823778345 821536389 /nfs/dbraw/zinc/53/63/89/821536389.db2.gz GTMKRESCCFRYMU-GFCCVEGCSA-N 1 0 267.373 0.062 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)c2cccc(=O)[nH]2)C1 ZINC000824412490 821630278 /nfs/dbraw/zinc/63/02/78/821630278.db2.gz YCMSGSZTTIMTNC-LLVKDONJSA-N 1 0 279.340 0.485 50 0 CCAARO COCCNC(=O)N1CCC[N@@H+](C2CCC2)CC1 ZINC000824420662 821630802 /nfs/dbraw/zinc/63/08/02/821630802.db2.gz JEQZWKGHACFFRT-UHFFFAOYSA-N 1 0 255.362 0.903 50 0 CCAARO COCCN1C[C@@H](CNC(=O)C[NH+]2CCCCC2)CC1=O ZINC000824412476 821631045 /nfs/dbraw/zinc/63/10/45/821631045.db2.gz WOYXASBSCUEMMX-CYBMUJFWSA-N 1 0 297.399 0.083 50 0 CCAARO NC(=O)CN1CCC(c2ncnn2-c2cccnc2)CC1 ZINC000826838718 821675124 /nfs/dbraw/zinc/67/51/24/821675124.db2.gz NFSXFWJBYJDKBN-UHFFFAOYSA-N 1 0 286.339 0.327 50 0 CCAARO O=C(C[C@H]1CCOC1)N1CCC(O)(C[NH+]2CCCC2)CC1 ZINC000827909885 821707291 /nfs/dbraw/zinc/70/72/91/821707291.db2.gz XXNXQPKFYLCHQU-CQSZACIVSA-N 1 0 296.411 0.862 50 0 CCAARO Cc1ncn(CCNC(=O)c2cc3ncccn3n2)c1C ZINC000828219184 821745605 /nfs/dbraw/zinc/74/56/05/821745605.db2.gz SKYBLOQMDZMDDL-UHFFFAOYSA-N 1 0 284.323 0.973 50 0 CCAARO O=S(=O)(N1CCCCCC1)N1C[C@H]2CC[C@@H](C1)[NH2+]C2 ZINC000828388778 821769563 /nfs/dbraw/zinc/76/95/63/821769563.db2.gz FPXFSHHPSNCCAH-STQMWFEESA-N 1 0 287.429 0.791 50 0 CCAARO COc1nccnc1NCC[N@@H+]1CCC[C@@H](CO)C1 ZINC000828711206 821813281 /nfs/dbraw/zinc/81/32/81/821813281.db2.gz QOCSAWOYZRLTIE-LLVKDONJSA-N 1 0 266.345 0.601 50 0 CCAARO CC[N@H+]1[C@H](C)CN(C(=O)[C@]2(C)CCC(=O)NC2)C[C@@H]1C ZINC000585127114 839615239 /nfs/dbraw/zinc/61/52/39/839615239.db2.gz QHLYIOVGKKVREW-TYNCELHUSA-N 1 0 281.400 0.844 50 0 CCAARO Cc1nc(N)nc(N2CC[C@H]([NH+](C)C)[C@@H](O)C2)c1Cl ZINC001506415714 894853580 /nfs/dbraw/zinc/85/35/80/894853580.db2.gz ZXGGRSBVYIXGPY-IUCAKERBSA-N 1 0 285.779 0.522 50 0 CCAARO Nc1nc(NC[C@@H]2CCCO2)cc(C2CC([NH3+])C2)n1 ZINC000222727748 230398232 /nfs/dbraw/zinc/39/82/32/230398232.db2.gz CCZSJNRMFLYKPK-RTBKNWGFSA-N 1 0 263.345 0.854 50 0 CCAARO CCNC(=O)[C@@H](C)[NH2+]C1CCN(C(=O)OCC)CC1 ZINC000095620304 185016678 /nfs/dbraw/zinc/01/66/78/185016678.db2.gz JWEBFDQDSDTTMY-SNVBAGLBSA-N 1 0 271.361 0.722 50 0 CCAARO CC(=O)NCc1ccc(C(=O)N2CC[NH2+]C[C@H]2C)s1 ZINC000125341474 187180631 /nfs/dbraw/zinc/18/06/31/187180631.db2.gz DFTBVPPVAULLRM-SECBINFHSA-N 1 0 281.381 0.818 50 0 CCAARO CCn1cnnc1CCn1cc([C@H]2CCC[NH2+]C2)nn1 ZINC000095367772 349603996 /nfs/dbraw/zinc/60/39/96/349603996.db2.gz HSVCTWASUFHSOG-NSHDSACASA-N 1 0 275.360 0.599 50 0 CCAARO O=C(NC[C@@H](O)c1ccccc1F)[C@H]1CCC[NH2+]1 ZINC000095097966 349590646 /nfs/dbraw/zinc/59/06/46/349590646.db2.gz ZJIJKWACGDUVJU-VXGBXAGGSA-N 1 0 252.289 0.727 50 0 CCAARO O=C(NC1CC1)[C@@H]1C[N@@H+](Cc2cccnc2)C[C@H]1CO ZINC000253410014 352533936 /nfs/dbraw/zinc/53/39/36/352533936.db2.gz MSQROITZPUSAGC-GXTWGEPZSA-N 1 0 275.352 0.401 50 0 CCAARO C[NH+](C)CCN1C[C@@H](C(=O)NCc2nccs2)CC1=O ZINC000095386090 349605960 /nfs/dbraw/zinc/60/59/60/349605960.db2.gz JMBUEPMIGIFOLX-JTQLQIEISA-N 1 0 296.396 0.169 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cnc(CC)nc1 ZINC000095388939 349606254 /nfs/dbraw/zinc/60/62/54/349606254.db2.gz CXURCZAHZIGEPF-RYUDHWBXSA-N 1 0 278.356 0.488 50 0 CCAARO CN(C)C(=O)C1CC[NH+]([C@H]2CCCN(C)C2=O)CC1 ZINC000095466127 349613483 /nfs/dbraw/zinc/61/34/83/349613483.db2.gz BMKGPERSIIVWBJ-LBPRGKRZSA-N 1 0 267.373 0.407 50 0 CCAARO NC(=O)[C@@H]1CN(C(=O)CC2([NH3+])CCC2)c2ccccc21 ZINC000097019821 185152779 /nfs/dbraw/zinc/15/27/79/185152779.db2.gz QPXWPJJNSFOJEE-LLVKDONJSA-N 1 0 273.336 0.874 50 0 CCAARO C[NH2+]CC(=O)N1CC[C@]2(C1)CCCN(C1CCCC1)C2=O ZINC000091830336 290638809 /nfs/dbraw/zinc/63/88/09/290638809.db2.gz IUNNWCUMCVCUPU-INIZCTEOSA-N 1 0 293.411 0.990 50 0 CCAARO c1cnn(C[C@@H]2C[N@H+](CCC3OCCO3)CCO2)c1 ZINC000097161640 349631148 /nfs/dbraw/zinc/63/11/48/349631148.db2.gz MGPMPWGJOIKWQW-LBPRGKRZSA-N 1 0 267.329 0.347 50 0 CCAARO CC(=O)c1ccc(Cl)c(S(=O)(=O)NCC[NH3+])c1 ZINC000097229246 349636151 /nfs/dbraw/zinc/63/61/51/349636151.db2.gz ZUYXACSNMDKTHN-UHFFFAOYSA-N 1 0 276.745 0.780 50 0 CCAARO COc1c[nH]c(C(=O)NCC[NH+]2CCCCC2)cc1=O ZINC000097436925 349640638 /nfs/dbraw/zinc/64/06/38/349640638.db2.gz YQWJLVMQTFUBLL-UHFFFAOYSA-N 1 0 279.340 0.599 50 0 CCAARO CC[NH+](CC)[C@H]1CCN(C(=O)CCc2nncn2C)C1 ZINC000097642059 349645690 /nfs/dbraw/zinc/64/56/90/349645690.db2.gz SCMOFWMKXQRMGA-LBPRGKRZSA-N 1 0 279.388 0.690 50 0 CCAARO Cc1ccc(O)c(C[NH2+]CCCN2CCOCC2)n1 ZINC000103340579 349697920 /nfs/dbraw/zinc/69/79/20/349697920.db2.gz HOYPNDNMXYIKKU-UHFFFAOYSA-N 1 0 265.357 0.908 50 0 CCAARO COC(=O)CCN1CC[N@H+](C[C@H]2CCOC2)[C@H](C)C1 ZINC000110707116 349762530 /nfs/dbraw/zinc/76/25/30/349762530.db2.gz TWUUHTOGWAECIB-CHWSQXEVSA-N 1 0 270.373 0.592 50 0 CCAARO NC(=O)c1ccc(/C=C\C(=O)N2CC[C@H]([NH3+])C2)cc1 ZINC000254973362 290753313 /nfs/dbraw/zinc/75/33/13/290753313.db2.gz UWFXMLFTUFWNSR-RYBZSIHZSA-N 1 0 259.309 0.358 50 0 CCAARO C[C@@H]1Cc2cc(S(=O)(=O)NCCC[NH3+])ccc2O1 ZINC000097229273 185568237 /nfs/dbraw/zinc/56/82/37/185568237.db2.gz GDSVVPKJDANVRM-SECBINFHSA-N 1 0 270.354 0.637 50 0 CCAARO Cc1ccc(F)c(S(=O)(=O)N2CCO[C@@H](C[NH3+])C2)c1 ZINC000165641620 136843597 /nfs/dbraw/zinc/84/35/97/136843597.db2.gz GEQIRDCSCPYFDE-JTQLQIEISA-N 1 0 288.344 0.482 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CCC2(C[C@@H]2C(=O)N2CCCCC2)CC1 ZINC000261901517 137025284 /nfs/dbraw/zinc/02/52/84/137025284.db2.gz ZAMCYOQBQDPHPP-CHWSQXEVSA-N 1 0 293.411 0.975 50 0 CCAARO CC(C)[NH2+]C[C@H](O)COc1ccc(CC(N)=O)cc1 ZINC000000113415 347938935 /nfs/dbraw/zinc/93/89/35/347938935.db2.gz METKIMKYRPQLGS-LBPRGKRZSA-N 1 0 266.341 0.452 50 0 biogenic,fda CCAARO Cc1ncc(C[n+]2cccc(CCO)c2C)c(N)n1 ZINC000000902189 347952628 /nfs/dbraw/zinc/95/26/28/347952628.db2.gz PZWYDZMWPANLMB-UHFFFAOYSA-N 1 0 259.333 0.546 50 0 in-vitro CCAARO COc1ccc(COC[C@@H](O)C[NH2+]CCO)cc1 ZINC000002661363 347970993 /nfs/dbraw/zinc/97/09/93/347970993.db2.gz CTKXHDUKHYQUCX-LBPRGKRZSA-N 1 0 255.314 0.155 50 0 CCAARO Cc1cc(NC(=O)CSc2nc(N)cc(N)[nH+]2)no1 ZINC000002769116 347972352 /nfs/dbraw/zinc/97/23/52/347972352.db2.gz HAMMXTQEXAIGON-UHFFFAOYSA-N 1 0 280.313 0.668 50 0 CCAARO Cc1ccc(CNC(=O)C(=O)NCCC[NH+](C)C)cc1 ZINC000002857795 347973581 /nfs/dbraw/zinc/97/35/81/347973581.db2.gz WRPRBDSUJGXICW-UHFFFAOYSA-N 1 0 277.368 0.679 50 0 CCAARO Cn1nnnc1SCC[NH2+]Cc1ccc2c(c1)OCO2 ZINC000004488602 347995126 /nfs/dbraw/zinc/99/51/26/347995126.db2.gz MZOUUENCQIPPGA-UHFFFAOYSA-N 1 0 293.352 0.821 50 0 CCAARO COC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]([NH3+])C(C)C ZINC000004578635 347998054 /nfs/dbraw/zinc/99/80/54/347998054.db2.gz JHHYFVNEIHPLBN-STQMWFEESA-N 1 0 294.351 0.576 50 0 CCAARO COCCOc1cc(C(=O)N2CCC[N@H+](C)CC2)ccn1 ZINC000253473208 352536510 /nfs/dbraw/zinc/53/65/10/352536510.db2.gz SPOQGAOBCOHUKS-UHFFFAOYSA-N 1 0 293.367 0.885 50 0 CCAARO COC(=O)c1ccsc1NC(=O)CN1CC[NH2+]CC1 ZINC000019834577 348070699 /nfs/dbraw/zinc/07/06/99/348070699.db2.gz PHEGKVVPRMODJL-UHFFFAOYSA-N 1 0 283.353 0.378 50 0 CCAARO Cc1nn(CN2CC[NH+](C)CC2)c2oc(=O)cc(C)c12 ZINC000019881246 348072756 /nfs/dbraw/zinc/07/27/56/348072756.db2.gz UYAVNZGNWZYGKI-UHFFFAOYSA-N 1 0 276.340 0.811 50 0 CCAARO CCS(=O)(=O)N1CCC([NH2+]Cc2cnn(C)c2)CC1 ZINC000020202555 348077819 /nfs/dbraw/zinc/07/78/19/348077819.db2.gz AQPXMGLDZINDSE-UHFFFAOYSA-N 1 0 286.401 0.324 50 0 CCAARO [NH3+][C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CO ZINC000016697408 348050302 /nfs/dbraw/zinc/05/03/02/348050302.db2.gz YXCPNFNWSNFFFZ-RYUDHWBXSA-N 1 0 250.298 0.575 50 0 CCAARO CC[NH+]1CCC(NC(=O)[C@H](C)NC(=O)c2ccco2)CC1 ZINC000029606517 348113746 /nfs/dbraw/zinc/11/37/46/348113746.db2.gz JNZWKWJTBGTTRS-NSHDSACASA-N 1 0 293.367 0.998 50 0 CCAARO C[NH+](C)CCCNC(=O)Cn1nnc2ccccc21 ZINC000032611343 348136336 /nfs/dbraw/zinc/13/63/36/348136336.db2.gz FULRMZADURPJSA-UHFFFAOYSA-N 1 0 261.329 0.499 50 0 CCAARO O=C(c1n[nH]c2ccccc21)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000036236888 348161621 /nfs/dbraw/zinc/16/16/21/348161621.db2.gz YQJBYRGSRADNDJ-JOYOIKCWSA-N 1 0 256.309 0.997 50 0 CCAARO C[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)c1ccc(F)cc1F ZINC000037014957 348178659 /nfs/dbraw/zinc/17/86/59/348178659.db2.gz OJACQRSPFAQMLT-QOSJWCAFSA-N 1 0 270.279 0.865 50 0 CCAARO COc1ccc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1OC ZINC000036750330 348169666 /nfs/dbraw/zinc/16/96/66/348169666.db2.gz VRMMKXSPUIXDNT-GHMZBOCLSA-N 1 0 280.324 0.043 50 0 CCAARO [NH3+]C[C@@H]1CN(S(=O)(=O)c2ccccc2F)CCO1 ZINC000041161945 348249353 /nfs/dbraw/zinc/24/93/53/348249353.db2.gz SJHNSNCSQKEFKG-SECBINFHSA-N 1 0 274.317 0.174 50 0 CCAARO O=C(NCc1ccccc1Br)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000042419515 348279546 /nfs/dbraw/zinc/27/95/46/348279546.db2.gz CNACNWKSDHSKOI-MWLCHTKSSA-N 1 0 299.168 0.788 50 0 CCAARO C[N@@H+]1CC[C@@H](NS(=O)(=O)Cc2ccccc2)C1 ZINC000048907774 348429315 /nfs/dbraw/zinc/42/93/15/348429315.db2.gz RCUPNXSBBANEAN-GFCCVEGCSA-N 1 0 254.355 0.810 50 0 CCAARO C[C@H](CN1CCOCC1)[NH2+]CC(=O)NC(C)(C)C ZINC000049505271 348455672 /nfs/dbraw/zinc/45/56/72/348455672.db2.gz YPOFSOMGKIEFKN-LLVKDONJSA-N 1 0 257.378 0.211 50 0 CCAARO Cc1ccc(OCC[N@@H+](C)C[C@H](O)CO)c(C)c1 ZINC000055042447 348568603 /nfs/dbraw/zinc/56/86/03/348568603.db2.gz ZHSNBZCCDQRLML-ZDUSSCGKSA-N 1 0 253.342 0.967 50 0 CCAARO CC[N@H+](CCO)C[C@@H](O)c1ccc2c(c1)OCCO2 ZINC000062351710 348667318 /nfs/dbraw/zinc/66/73/18/348667318.db2.gz VUENNXXEOINYTH-GFCCVEGCSA-N 1 0 267.325 0.805 50 0 CCAARO CSc1cccc(-n2c(CC[NH3+])n[nH]c2=O)c1 ZINC000065469946 348718747 /nfs/dbraw/zinc/71/87/47/348718747.db2.gz VJUJOCZVJDNYEQ-UHFFFAOYSA-N 1 0 250.327 0.784 50 0 CCAARO COc1ccc(OC)c(-n2c(C[NH3+])n[nH]c2=O)c1 ZINC000065509181 348719270 /nfs/dbraw/zinc/71/92/70/348719270.db2.gz LMGNTKRBASMFFW-UHFFFAOYSA-N 1 0 250.258 0.037 50 0 CCAARO CCn1cc(C2CC[NH+](CCC(N)=O)CC2)cn1 ZINC000065541072 348721328 /nfs/dbraw/zinc/72/13/28/348721328.db2.gz HZWCTKGICXAVPQ-UHFFFAOYSA-N 1 0 250.346 0.958 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CCO1 ZINC000063003867 348674942 /nfs/dbraw/zinc/67/49/42/348674942.db2.gz UFKWKPVBNPMGIN-QMMMGPOBSA-N 1 0 274.242 0.904 50 0 CCAARO OC[C@@H]([NH2+]CCN1CCOCC1)c1ccccc1 ZINC000063003009 348675133 /nfs/dbraw/zinc/67/51/33/348675133.db2.gz ATAMMXRNZWWDLL-CQSZACIVSA-N 1 0 250.342 0.642 50 0 CCAARO OC[C@H](O)C[N@H+](CCCn1ccnc1)Cc1ccncc1 ZINC000063870930 348695017 /nfs/dbraw/zinc/69/50/17/348695017.db2.gz DWQVZDGMLQVRDO-OAHLLOKOSA-N 1 0 290.367 0.524 50 0 CCAARO Cc1[nH+]c(N(C)C)nc(NCCN2CCOCC2)c1C ZINC000065370559 348711509 /nfs/dbraw/zinc/71/15/09/348711509.db2.gz UKOSNSHZQDPUNW-UHFFFAOYSA-N 1 0 279.388 0.904 50 0 CCAARO O=C1C[C@H]2CC[C@@H](CN1)[N@H+]2Cc1cccc(OCCO)c1 ZINC000065380744 348711557 /nfs/dbraw/zinc/71/15/57/348711557.db2.gz NFRONLZJPQRCLV-KGLIPLIRSA-N 1 0 290.363 0.911 50 0 CCAARO CC(C)CN1C[C@H](C(=O)N2C[C@H]3CC[C@@H](C2)[NH2+]3)CC1=O ZINC000065371337 348711583 /nfs/dbraw/zinc/71/15/83/348711583.db2.gz OUPQULSBZCHTOD-UPJWGTAASA-N 1 0 279.384 0.454 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](c2nc3c([nH]2)C(=O)NCCC3)C1 ZINC000065382403 348711607 /nfs/dbraw/zinc/71/16/07/348711607.db2.gz IPRHSYVTSMNARO-LLVKDONJSA-N 1 0 292.383 0.912 50 0 CCAARO CCn1c(=O)n(Cc2ncccn2)nc1[C@@H]1CCC[NH2+]C1 ZINC000067489796 348775567 /nfs/dbraw/zinc/77/55/67/348775567.db2.gz HFAQGMAZWDSFIN-LLVKDONJSA-N 1 0 288.355 0.370 50 0 CCAARO COc1cc2cc(C[N@H+](C)CCO)c(=O)[nH]c2cc1OC ZINC000067714064 348782557 /nfs/dbraw/zinc/78/25/57/348782557.db2.gz KWTCJWSWNCLHFE-UHFFFAOYSA-N 1 0 292.335 0.969 50 0 CCAARO CC(C)NC(=O)NC[C@@H]1CC[N@H+](Cc2cnc(N)nc2)C1 ZINC000067982614 348792831 /nfs/dbraw/zinc/79/28/31/348792831.db2.gz VSNJWUZDFZEIBA-NSHDSACASA-N 1 0 292.387 0.588 50 0 CCAARO Cc1cnc(C(=O)NC[C@H]2CC[N@@H+](C3CC3)C2)cn1 ZINC000069538372 348851113 /nfs/dbraw/zinc/85/11/13/348851113.db2.gz PEYHQRVGVGOZNS-LLVKDONJSA-N 1 0 260.341 0.999 50 0 CCAARO C[C@H](C(=O)N1CCC[C@H]1[C@@H]1CCC[N@@H+]1C)n1cncn1 ZINC000069616295 348855545 /nfs/dbraw/zinc/85/55/45/348855545.db2.gz IOACFDHGGRTJQV-AGIUHOORSA-N 1 0 277.372 0.924 50 0 CCAARO Cc1cnn([C@@H](C)[C@@H](C)[NH2+]CCN2C(=O)CNC2=O)c1 ZINC000069817436 348862594 /nfs/dbraw/zinc/86/25/94/348862594.db2.gz DEBBNSMUENCXAB-MNOVXSKESA-N 1 0 279.344 0.282 50 0 CCAARO C[C@@H]([NH2+]CCCNS(C)(=O)=O)[C@@H](C)n1cccn1 ZINC000069928588 348866754 /nfs/dbraw/zinc/86/67/54/348866754.db2.gz HJIWPLROIAFLKT-GHMZBOCLSA-N 1 0 274.390 0.362 50 0 CCAARO O=C(C[NH2+][C@H]1CCCN(c2cccnn2)C1)N1CCCC1 ZINC000069947482 348867001 /nfs/dbraw/zinc/86/70/01/348867001.db2.gz NSSVCCPVPLOJKL-ZDUSSCGKSA-N 1 0 289.383 0.657 50 0 CCAARO OCCNc1cc(N2CCC3(CC[NH2+]CC3)CC2)ncn1 ZINC000071745844 348910298 /nfs/dbraw/zinc/91/02/98/348910298.db2.gz KOJBICBXQSFZFE-UHFFFAOYSA-N 1 0 291.399 0.851 50 0 CCAARO Cc1cnn(C[C@H]2CCC[N@@H+]2CCn2cncn2)c1 ZINC000071876024 348912669 /nfs/dbraw/zinc/91/26/69/348912669.db2.gz HWRPXQZBKRKJPF-CYBMUJFWSA-N 1 0 260.345 0.948 50 0 CCAARO O=C(NCc1ccncc1)NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000072274065 348918695 /nfs/dbraw/zinc/91/86/95/348918695.db2.gz HWNAHFUFOCURPG-ZIAGYGMSSA-N 1 0 290.367 0.744 50 0 CCAARO C[C@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1cccnc1 ZINC000072300569 348920331 /nfs/dbraw/zinc/92/03/31/348920331.db2.gz GDQUEWICGRBEGU-AAEUAGOBSA-N 1 0 283.397 0.841 50 0 CCAARO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 ZINC000075603843 349040761 /nfs/dbraw/zinc/04/07/61/349040761.db2.gz ZHPGYPKZLMATAX-KGLIPLIRSA-N 1 0 297.443 0.632 50 0 CCAARO COc1ccc([C@@H](O)C[NH2+][C@@H]2CCc3ncnn3C2)cc1 ZINC000075603483 349040813 /nfs/dbraw/zinc/04/08/13/349040813.db2.gz LIDGRHAEKNDSPB-OCCSQVGLSA-N 1 0 288.351 0.925 50 0 CCAARO Cc1cc(OCC(=O)N2C[C@@H](C)[C@H]([NH+](C)C)C2)no1 ZINC000076050763 349066652 /nfs/dbraw/zinc/06/66/52/349066652.db2.gz HCBDKJZYKCACIV-MWLCHTKSSA-N 1 0 267.329 0.770 50 0 CCAARO O=C([C@@H]1CCOC1)N1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000078788649 349153286 /nfs/dbraw/zinc/15/32/86/349153286.db2.gz QWIAKYYSCRGSEY-UPJWGTAASA-N 1 0 268.357 0.081 50 0 CCAARO Cn1ccnc1[C@@H]1CCC[N@H+](Cc2cc(=O)[nH]c(=O)[nH]2)C1 ZINC000082137112 349290831 /nfs/dbraw/zinc/29/08/31/349290831.db2.gz BKZVPKYFFXZWGJ-SNVBAGLBSA-N 1 0 289.339 0.176 50 0 CCAARO COc1cccc(C(=O)N2CC[C@@H]([NH3+])[C@H](O)C2)c1C ZINC000082134457 349291168 /nfs/dbraw/zinc/29/11/68/349291168.db2.gz VVIDBZWMIQIZAW-VXGBXAGGSA-N 1 0 264.325 0.538 50 0 CCAARO COc1coc(C(=O)N2CCCC[C@H]([NH3+])C2)cc1=O ZINC000082106388 349291368 /nfs/dbraw/zinc/29/13/68/349291368.db2.gz YMHAXLWQTKGCDM-VIFPVBQESA-N 1 0 266.297 0.602 50 0 CCAARO CN(C)c1ccc(CN2CC[C@@H]([NH3+])[C@H](O)C2)cn1 ZINC000082167144 349292045 /nfs/dbraw/zinc/29/20/45/349292045.db2.gz AMYABPDBTNQNHW-VXGBXAGGSA-N 1 0 250.346 0.042 50 0 CCAARO Cn1cc(N2CC[C@@H]([NH2+]Cc3cc[nH]c3)C2=O)cn1 ZINC000086254577 349339233 /nfs/dbraw/zinc/33/92/33/349339233.db2.gz QVUPFHYPLXZIBI-GFCCVEGCSA-N 1 0 259.313 0.643 50 0 CCAARO O=C(c1ccc[nH]1)N1CC[NH+]([C@H]2CCC[C@H]2O)CC1 ZINC000084338978 349319847 /nfs/dbraw/zinc/31/98/47/349319847.db2.gz JKWYYSHFONYVLE-QWHCGFSZSA-N 1 0 263.341 0.686 50 0 CCAARO OC[C@@H]1CCC[N@H+](CCCNc2ccncn2)C1 ZINC000091434781 180154385 /nfs/dbraw/zinc/15/43/85/180154385.db2.gz NDDXGLQEJBVTJL-GFCCVEGCSA-N 1 0 250.346 0.983 50 0 CCAARO CNC(=O)CCN1C[C@H]([NH3+])[C@@H](c2ccc(OC)cc2)C1 ZINC000091435061 180154548 /nfs/dbraw/zinc/15/45/48/180154548.db2.gz RMXOMCKHBVZTGI-KGLIPLIRSA-N 1 0 277.368 0.558 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@H]2CCC[NH2+][C@@H]2C)cn1C ZINC000091496861 180172462 /nfs/dbraw/zinc/17/24/62/180172462.db2.gz IJKAQMYCTVIHIH-SCZZXKLOSA-N 1 0 272.374 0.147 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@H]3CC[C@H]([NH3+])C3)CC2)on1 ZINC000091545463 180186653 /nfs/dbraw/zinc/18/66/53/180186653.db2.gz KORPGIIYLFUEOT-STQMWFEESA-N 1 0 292.383 0.755 50 0 CCAARO C[N@@H+]1CCC[C@H](CCC(=O)NCCc2cc(=O)[nH]cn2)C1 ZINC000091625897 180209346 /nfs/dbraw/zinc/20/93/46/180209346.db2.gz UXYUZYJWBNRDSS-GFCCVEGCSA-N 1 0 292.383 0.551 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1c1noc(-c2ccccc2)n1 ZINC000091893622 180282004 /nfs/dbraw/zinc/28/20/04/180282004.db2.gz AZAPYKOAWHOLLE-MNOVXSKESA-N 1 0 287.323 0.389 50 0 CCAARO Cc1nnc(NC(=O)NC[C@H]2C[N@@H+]3CCC[C@H]3CO2)s1 ZINC000106167226 186104188 /nfs/dbraw/zinc/10/41/88/186104188.db2.gz DIGSFBBZWDVKBF-UWVGGRQHSA-N 1 0 297.384 0.831 50 0 CCAARO [NH3+]CCN1CCC(n2c3ccccc3[nH]c2=O)CC1 ZINC000141716413 350454674 /nfs/dbraw/zinc/45/46/74/350454674.db2.gz AWCASWHSVVEIBD-UHFFFAOYSA-N 1 0 260.341 0.925 50 0 CCAARO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CC[C@H](Cc2ccccc2)C1 ZINC000151707074 350508921 /nfs/dbraw/zinc/50/89/21/350508921.db2.gz HXIZJPPQYKAPBM-ILXRZTDVSA-N 1 0 274.364 0.800 50 0 CCAARO O=C(NC[C@H](O)c1ccc(Cl)cc1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000151478667 350502864 /nfs/dbraw/zinc/50/28/64/350502864.db2.gz NQMGKKADPNMCKE-SRVKXCTJSA-N 1 0 284.743 0.212 50 0 CCAARO Cc1cc(NC(=O)CCN2CC[N@@H+](C)C[C@H]2C)no1 ZINC000107580765 186180537 /nfs/dbraw/zinc/18/05/37/186180537.db2.gz KHYBDPJCUYIYSR-SNVBAGLBSA-N 1 0 266.345 0.948 50 0 CCAARO C[NH+](C)[C@@H](CNC(=O)CN1CC[C@@H](O)C1)c1ccccc1 ZINC000108479042 186219442 /nfs/dbraw/zinc/21/94/42/186219442.db2.gz MWODVOUYTJBMGJ-CABCVRRESA-N 1 0 291.395 0.472 50 0 CCAARO CC[C@@H]1C(=O)NCCN1C(=O)C[C@@H]([NH3+])c1ccccc1 ZINC000110689893 186312859 /nfs/dbraw/zinc/31/28/59/186312859.db2.gz VJGKVUAWEFSNPR-CHWSQXEVSA-N 1 0 275.352 0.814 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N[C@H]1CCC[C@H](C(N)=O)C1 ZINC000172438669 350984022 /nfs/dbraw/zinc/98/40/22/350984022.db2.gz HCAZMJVOVJBPIV-QWRGUYRKSA-N 1 0 255.362 0.487 50 0 CCAARO [NH3+]C[C@@H]1CCN(C(=O)c2ccccc2N2CCOCC2)C1 ZINC000178577933 351235790 /nfs/dbraw/zinc/23/57/90/351235790.db2.gz WHZJSPXUJGGFGO-ZDUSSCGKSA-N 1 0 289.379 0.944 50 0 CCAARO O=C1NC(=O)[C@@]2(CCC[N@H+](Cc3cnn4ccccc34)C2)N1 ZINC000193471898 351829672 /nfs/dbraw/zinc/82/96/72/351829672.db2.gz FTGGJORJDVYTGZ-HNNXBMFYSA-N 1 0 299.334 0.508 50 0 CCAARO CC[N@H+](Cc1ccc(N(C)C)nc1)[C@H]1COC[C@@H]1O ZINC000215346906 351935594 /nfs/dbraw/zinc/93/55/94/351935594.db2.gz BXIRTPVGTLVMMO-STQMWFEESA-N 1 0 265.357 0.729 50 0 CCAARO Cc1cc(O)ccc1C(=O)NC[C@@]1(O)CC[NH2+]C1 ZINC000215881566 351938700 /nfs/dbraw/zinc/93/87/00/351938700.db2.gz AZPZLURUHUALJH-CYBMUJFWSA-N 1 0 250.298 0.155 50 0 CCAARO COc1ccc(CN2CCN(C(=O)[C@H](C)[NH3+])CC2)cc1F ZINC000195135870 351898519 /nfs/dbraw/zinc/89/85/19/351898519.db2.gz ZZGFVDBMQHQNGS-NSHDSACASA-N 1 0 295.358 0.826 50 0 CCAARO CN(Cc1cnccn1)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000218991671 351963880 /nfs/dbraw/zinc/96/38/80/351963880.db2.gz RDHDTMGHQYKFFJ-UHFFFAOYSA-N 1 0 285.355 0.690 50 0 CCAARO CNC(=O)CCN(C)c1cc(C2CC([NH3+])C2)ncn1 ZINC000219413479 351967592 /nfs/dbraw/zinc/96/75/92/351967592.db2.gz GYMXKLQLPCLQKM-UHFFFAOYSA-N 1 0 263.345 0.254 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)CCc1ccccn1 ZINC000219616997 351968329 /nfs/dbraw/zinc/96/83/29/351968329.db2.gz WOYHODLAQXCALO-SLBVQIDZSA-N 1 0 289.379 0.848 50 0 CCAARO Cc1nnc([C@@H](C)NC(=O)CN(C)C2CC[NH+](C)CC2)[nH]1 ZINC000221442725 351978679 /nfs/dbraw/zinc/97/86/79/351978679.db2.gz CQWGERDWYPVLAP-SNVBAGLBSA-N 1 0 294.403 0.316 50 0 CCAARO Cc1c[nH]c(C(=O)N[C@@H]2COCC[C@@H]2OCC[NH+](C)C)n1 ZINC000223720944 351989034 /nfs/dbraw/zinc/98/90/34/351989034.db2.gz LCGJFLCZCHHZAV-NEPJUHHUSA-N 1 0 296.371 0.184 50 0 CCAARO COC(=O)[C@@](C)(O)C[N@@H+]1CCC[C@H](C(=O)NCC2CC2)C1 ZINC000225410514 352003541 /nfs/dbraw/zinc/00/35/41/352003541.db2.gz RGLVOMJWKATBCK-WFASDCNBSA-N 1 0 298.383 0.149 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)NCc1cccc(CO)c1 ZINC000225420730 352004724 /nfs/dbraw/zinc/00/47/24/352004724.db2.gz YPHAAFIVSJDJLU-LBPRGKRZSA-N 1 0 268.382 0.876 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCO[C@H](c2ccc(F)cc2)C1 ZINC000226934731 352035972 /nfs/dbraw/zinc/03/59/72/352035972.db2.gz IFOLYWLOEJABIY-RDBSUJKOSA-N 1 0 294.326 0.448 50 0 CCAARO C[C@@H]1CC[C@@H](C)[NH+]1CCN1CC[NH+](CC(=O)[O-])CC1 ZINC000237431357 352264791 /nfs/dbraw/zinc/26/47/91/352264791.db2.gz CRDTYBUUJJNFPV-CHWSQXEVSA-N 1 0 269.389 0.561 50 0 CCAARO C[C@@H]1CCCN(C(=O)CCCn2cncn2)[C@@H]1C[NH3+] ZINC000237488946 352267879 /nfs/dbraw/zinc/26/78/79/352267879.db2.gz LNBYZBZASPUZEB-VXGBXAGGSA-N 1 0 265.361 0.644 50 0 CCAARO Cc1noc(CCC(=O)N2CCC[C@@H](C)[C@@H]2C[NH3+])n1 ZINC000237495984 352268952 /nfs/dbraw/zinc/26/89/52/352268952.db2.gz NDOOCKCAUVHJGN-KOLCDFICSA-N 1 0 266.345 0.896 50 0 CCAARO C[C@H]1CN(C(=O)CN(C)Cc2ccccc2)CC[NH2+]1 ZINC000237593920 352273787 /nfs/dbraw/zinc/27/37/87/352273787.db2.gz PBXHWIZOUJZFMK-ZDUSSCGKSA-N 1 0 261.369 0.939 50 0 CCAARO COCC[N@@H+]1CC[C@H](C(=O)NCc2nc(C)c(C)n2C)C1 ZINC000244899920 352315191 /nfs/dbraw/zinc/31/51/91/352315191.db2.gz ZSVBGKWOZWWGOB-ZDUSSCGKSA-N 1 0 294.399 0.621 50 0 CCAARO Cc1noc(CN2CCN(C(=O)[C@H]3CCC[C@@H]3[NH3+])CC2)n1 ZINC000237689520 352278989 /nfs/dbraw/zinc/27/89/89/352278989.db2.gz QUFZQXGOCIOBQS-RYUDHWBXSA-N 1 0 293.371 0.150 50 0 CCAARO Cc1nc(C2(NC(=O)C[C@H]3CSCC[NH2+]3)CCC2)no1 ZINC000237702514 352279968 /nfs/dbraw/zinc/27/99/68/352279968.db2.gz CDYJIOBNRFJUSX-JTQLQIEISA-N 1 0 296.396 0.969 50 0 CCAARO [NH3+]C1(CC(=O)N2CCC[C@H](Cn3cncn3)C2)CCC1 ZINC000237985626 352293071 /nfs/dbraw/zinc/29/30/71/352293071.db2.gz YXTSVKPCLBAHKU-LBPRGKRZSA-N 1 0 277.372 0.788 50 0 CCAARO COC(=O)c1cc(C)nc(N2CC([NH+](C)C)C2)n1 ZINC000241231256 352305159 /nfs/dbraw/zinc/30/51/59/352305159.db2.gz KTJIQWGJNUJNJO-UHFFFAOYSA-N 1 0 250.302 0.322 50 0 CCAARO O=C(N[C@@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1)c1ccn[nH]1 ZINC000244723990 352311460 /nfs/dbraw/zinc/31/14/60/352311460.db2.gz MLPKGLLADKWFJZ-NQBHXWOUSA-N 1 0 278.356 0.279 50 0 CCAARO CSCc1noc(CN2CCN(C)[C@H](CCO)C2)n1 ZINC000244787824 352313285 /nfs/dbraw/zinc/31/32/85/352313285.db2.gz QEGGUBNJWKZQMF-SNVBAGLBSA-N 1 0 286.401 0.431 50 0 CCAARO CS(=O)(=O)NCC[N@@H+]1CC[C@@H]2OCCC[C@H]2C1 ZINC000246723886 352380774 /nfs/dbraw/zinc/38/07/74/352380774.db2.gz OJIUFYQIVARVHC-QWRGUYRKSA-N 1 0 262.375 0.037 50 0 CCAARO CCOCC(=O)N1CCC(C[N@@H+]2CCN(C)C[C@H]2C)CC1 ZINC000248011607 352429257 /nfs/dbraw/zinc/42/92/57/352429257.db2.gz DXLBWPKWBLQOKW-CQSZACIVSA-N 1 0 297.443 0.897 50 0 CCAARO Cc1cccnc1C(=O)N1C[C@@H](CO)[C@H]([NH+](C)C)C1 ZINC000257189344 352550701 /nfs/dbraw/zinc/55/07/01/352550701.db2.gz NRFAOJGYPDKBIL-NWDGAFQWSA-N 1 0 263.341 0.385 50 0 CCAARO CCOCC[N@@H+]1CCN(CCn2cncn2)C[C@H]1C ZINC000252474901 352515007 /nfs/dbraw/zinc/51/50/07/352515007.db2.gz OIHXLKGSMKBLBF-CYBMUJFWSA-N 1 0 267.377 0.321 50 0 CCAARO CS[C@H](CO)[C@H](C)NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000252486560 352516309 /nfs/dbraw/zinc/51/63/09/352516309.db2.gz LLLCCAMDOWWHLW-GARJFASQSA-N 1 0 260.403 0.557 50 0 CCAARO CCCNC(=O)[C@@H](C)N1CCc2c(c(CO)nn2CC)C1 ZINC000252496793 352517683 /nfs/dbraw/zinc/51/76/83/352517683.db2.gz PRUSLXSJIQWDOQ-LLVKDONJSA-N 1 0 294.399 0.668 50 0 CCAARO OCCn1ncc2c1CN(CCc1ccccn1)C2 ZINC000252508511 352518220 /nfs/dbraw/zinc/51/82/20/352518220.db2.gz XOKWBOAEIPEURS-UHFFFAOYSA-N 1 0 258.325 0.829 50 0 CCAARO C[C@H](Cc1ccccc1F)NC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000151606423 187970968 /nfs/dbraw/zinc/97/09/68/187970968.db2.gz NBUUAXZZUJUDLS-SUZMYJTESA-N 1 0 266.316 0.596 50 0 CCAARO NC(=O)c1ccc(OCCC(=O)N2CCC[C@@H]([NH3+])C2)cc1 ZINC000158034367 188353246 /nfs/dbraw/zinc/35/32/46/188353246.db2.gz FBBWSEVLDONZDA-GFCCVEGCSA-N 1 0 291.351 0.504 50 0 CCAARO Cn1cc([C@@H]2CN(C(=O)[C@@H]3CCC[C@H]3[NH3+])CCO2)cn1 ZINC000299738566 354042878 /nfs/dbraw/zinc/04/28/78/354042878.db2.gz CGJGMTLYQSODKN-UPJWGTAASA-N 1 0 278.356 0.447 50 0 CCAARO O=C(NCCc1ccccc1Cl)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299752678 354046327 /nfs/dbraw/zinc/04/63/27/354046327.db2.gz VAEKOGWOLVSKKI-JQWIXIFHSA-N 1 0 268.744 0.722 50 0 CCAARO COC(=O)c1cccc(NC(=O)N[C@@H]2C[NH2+]CC[C@H]2O)c1 ZINC000299755587 354047491 /nfs/dbraw/zinc/04/74/91/354047491.db2.gz AJRZTXJCYQWWSH-VXGBXAGGSA-N 1 0 293.323 0.318 50 0 CCAARO CC(C)N1C(=O)N[C@]2(CC[N@H+](C[C@H]3CCCO3)C2)C1=O ZINC000299754012 354047528 /nfs/dbraw/zinc/04/75/28/354047528.db2.gz JSVLQPIYFUQUCR-RISCZKNCSA-N 1 0 281.356 0.570 50 0 CCAARO Cc1cc[nH+]c(NCCNC(=O)CN2CCOC2=O)c1 ZINC000299767758 354049717 /nfs/dbraw/zinc/04/97/17/354049717.db2.gz JTTQONDJRQFTDS-UHFFFAOYSA-N 1 0 278.312 0.370 50 0 CCAARO Cc1cc(=O)cc(C(=O)NCCC[N@@H+]2CCC[C@H](O)C2)[nH]1 ZINC000299792698 354053508 /nfs/dbraw/zinc/05/35/08/354053508.db2.gz GQTSUNQOYUIXIP-LBPRGKRZSA-N 1 0 293.367 0.672 50 0 CCAARO Cc1nnc(CN2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)s1 ZINC000299797153 354053842 /nfs/dbraw/zinc/05/38/42/354053842.db2.gz MPDODSXKEBPUAM-RYUDHWBXSA-N 1 0 282.413 0.878 50 0 CCAARO O=C1CC[C@@H]2C[NH2+]CC[C@@H]2N1CCCN1CCOCC1 ZINC000299801200 354054665 /nfs/dbraw/zinc/05/46/65/354054665.db2.gz WBSUXTSDXCKJLG-KGLIPLIRSA-N 1 0 281.400 0.309 50 0 CCAARO CNS(=O)(=O)C[C@@H]1CCC[N@@H+]1C[C@@H]1CC[C@H](C)O1 ZINC000332662206 354714623 /nfs/dbraw/zinc/71/46/23/354714623.db2.gz GFCHTADLKJJXKI-SRVKXCTJSA-N 1 0 276.402 0.568 50 0 CCAARO C[C@@H](NC(=O)NCC1(O)CC[NH+](C)CC1)c1cnn(C)c1 ZINC000341177484 355623617 /nfs/dbraw/zinc/62/36/17/355623617.db2.gz MMKBXCDDCNWESF-LLVKDONJSA-N 1 0 295.387 0.237 50 0 CCAARO CC[N@@H+]1CCCC[C@H]1CNS(=O)(=O)N1CCCC1 ZINC000348241921 355894293 /nfs/dbraw/zinc/89/42/93/355894293.db2.gz POSSZUFTTQHKQP-LBPRGKRZSA-N 1 0 275.418 0.791 50 0 CCAARO C[C@H](C(=O)NCc1csc(N(C)C)n1)[NH+](C)C ZINC000426497114 358217535 /nfs/dbraw/zinc/21/75/35/358217535.db2.gz YRRYMHWGNMYTKW-MRVPVSSYSA-N 1 0 256.375 0.775 50 0 CCAARO CCO[C@H]1COC[C@@H]1NC(=O)CC1CC[NH2+]CC1 ZINC000584889063 359229394 /nfs/dbraw/zinc/22/93/94/359229394.db2.gz DUHDDWMRWCGZJH-RYUDHWBXSA-N 1 0 256.346 0.296 50 0 CCAARO CN1CCN(C(=O)C2(C)CC[NH+](C)CC2)C[C@@H]1CCO ZINC000584889515 359229451 /nfs/dbraw/zinc/22/94/51/359229451.db2.gz JFHIWTYNUVYXNI-ZDUSSCGKSA-N 1 0 283.416 0.243 50 0 CCAARO C[C@H]1CCCC[N@@H+]1C1CN(C(=O)NCCn2cncn2)C1 ZINC000584894537 359234453 /nfs/dbraw/zinc/23/44/53/359234453.db2.gz CYXIGHHPIBCAPW-LBPRGKRZSA-N 1 0 292.387 0.546 50 0 CCAARO Cc1c(C(=O)N2CC[C@H]([NH+](C)C)[C@@H](O)C2)ccn1C ZINC000584901301 359241269 /nfs/dbraw/zinc/24/12/69/359241269.db2.gz GRXCNYDAJSEAQL-STQMWFEESA-N 1 0 265.357 0.471 50 0 CCAARO O=C(CN1CCC[C@H](O)C1)N1CC[NH+](CC2CCC2)CC1 ZINC000584900995 359241980 /nfs/dbraw/zinc/24/19/80/359241980.db2.gz NDDOPDKLUOQPRM-HNNXBMFYSA-N 1 0 295.427 0.387 50 0 CCAARO CSCCN1CCN(C(=O)CCc2cn[nH]c2)CC1 ZINC000584902686 359242950 /nfs/dbraw/zinc/24/29/50/359242950.db2.gz HGTMEAUVDDPXPW-UHFFFAOYSA-N 1 0 282.413 0.850 50 0 CCAARO C[C@]1(C(=O)NCc2cnc3cnccn23)CCC[NH2+]C1 ZINC000584903243 359244537 /nfs/dbraw/zinc/24/45/37/359244537.db2.gz XNRBMJXXXBVHAB-AWEZNQCLSA-N 1 0 273.340 0.735 50 0 CCAARO COc1ccccc1[C@@H](O)CNC(=O)[C@@H]1CCC[NH2+]C1 ZINC000178029764 189086845 /nfs/dbraw/zinc/08/68/45/189086845.db2.gz QKZIJNKNCKXAMA-YPMHNXCESA-N 1 0 278.352 0.844 50 0 CCAARO CC[C@]1(O)CCC[N@H+](CCCS(=O)(=O)N(C)C)C1 ZINC000640032649 376202112 /nfs/dbraw/zinc/20/21/12/376202112.db2.gz KBGVANJYYMZLFH-LBPRGKRZSA-N 1 0 278.418 0.505 50 0 CCAARO [NH3+]C1(C(=O)N[C@@H](Cc2ccccc2)[C@H]2C[C@H](O)C2)CC1 ZINC000244659433 189908323 /nfs/dbraw/zinc/90/83/23/189908323.db2.gz HCNLXAFSMBUJRZ-IHRRRGAJSA-N 1 0 274.364 0.976 50 0 CCAARO COCCNC(=O)N[C@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1 ZINC000244700846 189909079 /nfs/dbraw/zinc/90/90/79/189909079.db2.gz JVCVEVIZTYNIMZ-AVGNSLFASA-N 1 0 285.388 0.071 50 0 CCAARO CN(C)C(=O)N1CCN(Cc2ccn(C)c(=O)c2)CC1 ZINC000643090733 377714498 /nfs/dbraw/zinc/71/44/98/377714498.db2.gz PUUHEONFJCCCGS-UHFFFAOYSA-N 1 0 278.356 0.185 50 0 CCAARO CC[C@H](C)[NH2+]CC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000000174589 169563997 /nfs/dbraw/zinc/56/39/97/169563997.db2.gz OOUMDJCHKVJAHP-VIFPVBQESA-N 1 0 285.369 0.661 50 0 CCAARO C[C@H]1CCCC[N@@H+]1CCCNC(=O)Cn1cnnn1 ZINC000065428068 184568478 /nfs/dbraw/zinc/56/84/78/184568478.db2.gz UDFPRAOIBUUTMD-NSHDSACASA-N 1 0 266.349 0.054 50 0 CCAARO O=S(=O)(NCC[C@H]1CCC[NH2+]1)c1cn2c(n1)CCCC2 ZINC000225427976 285041511 /nfs/dbraw/zinc/04/15/11/285041511.db2.gz OZEBQJBPACWXGY-LLVKDONJSA-N 1 0 298.412 0.640 50 0 CCAARO COCC[NH2+]CCNC(=O)[C@@]1(C)CC1(Cl)Cl ZINC000152297184 285081394 /nfs/dbraw/zinc/08/13/94/285081394.db2.gz NLBWOLVRSLKAKL-SECBINFHSA-N 1 0 269.172 0.923 50 0 CCAARO CCO[C@@H]1C[C@H](NC(=O)[C@H]2CCC[N@@H+]2C2CC2)[C@H]1OC ZINC000333019488 335055465 /nfs/dbraw/zinc/05/54/65/335055465.db2.gz XESHLEKGNVPFNI-REWJHTLYSA-N 1 0 282.384 0.922 50 0 CCAARO CCOC(=O)C1=C(O)NC(N2CCOCC2)=[NH+][C@@H]1C(C)C ZINC000002223762 388756962 /nfs/dbraw/zinc/75/69/62/388756962.db2.gz IRACCIZVXUKPDN-GHMZBOCLSA-N 1 0 297.355 0.008 50 0 CCAARO O=C(CN1CC[NH2+]CC1)NC1Cc2ccccc2C1 ZINC000023292125 388802988 /nfs/dbraw/zinc/80/29/88/388802988.db2.gz QPTAJTKLXHSQSW-UHFFFAOYSA-N 1 0 259.353 0.175 50 0 CCAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C)C2=O)[C@@H]2C(=O)N(C)C(=O)[C@@H]21 ZINC000015319830 388789291 /nfs/dbraw/zinc/78/92/91/388789291.db2.gz HTEHFYRUWUGBHN-CLQONRBTSA-N 1 0 299.330 0.081 50 0 CCAARO O=C(N[C@@H]1CCCc2ccccc21)[C@H]1C[C@H](O)C[NH2+]1 ZINC000036878586 388843603 /nfs/dbraw/zinc/84/36/03/388843603.db2.gz UGCLREBUTZGZSP-IACUBPJLSA-N 1 0 260.337 0.903 50 0 CCAARO Cc1ccccc1Cn1cnc2c(cnn2CC[NH3+])c1=O ZINC000026421678 388822100 /nfs/dbraw/zinc/82/21/00/388822100.db2.gz KCWQPUSHLSNMBF-UHFFFAOYSA-N 1 0 283.335 0.908 50 0 CCAARO [NH3+]CCn1ncc2c1ncn(Cc1ccc(F)cc1)c2=O ZINC000026421662 388822639 /nfs/dbraw/zinc/82/26/39/388822639.db2.gz DGUCAPDQTJGADU-UHFFFAOYSA-N 1 0 287.298 0.739 50 0 CCAARO C[N@@H+]1CC[C@H]2OCCN(C(=O)CCn3ccnc3)[C@H]2C1 ZINC000285995856 388823704 /nfs/dbraw/zinc/82/37/04/388823704.db2.gz YPTMDUHOSJIDKJ-QWHCGFSZSA-N 1 0 278.356 0.205 50 0 CCAARO Cc1ccc(NCCC[N@@H+]2CCC[C@@H](C(N)=O)C2)nn1 ZINC000032540634 388832198 /nfs/dbraw/zinc/83/21/98/388832198.db2.gz KQWKBQRQVRCRKT-GFCCVEGCSA-N 1 0 277.372 0.784 50 0 CCAARO O=C(Nc1ccccc1-n1ccnn1)[C@@H]1CCC[NH2+]1 ZINC000037008847 388845477 /nfs/dbraw/zinc/84/54/77/388845477.db2.gz LVVKVCXQZKZFEQ-NSHDSACASA-N 1 0 257.297 0.958 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccc(-n3cncn3)c(F)c2)CC[NH2+]1 ZINC000188471306 388930146 /nfs/dbraw/zinc/93/01/46/388930146.db2.gz DNNTZMLYAWCOJH-SNVBAGLBSA-N 1 0 289.314 0.840 50 0 CCAARO COc1ccc(C[N@@H+]2CCC[C@@](O)(CO)C2)cc1O ZINC000072420139 388962579 /nfs/dbraw/zinc/96/25/79/388962579.db2.gz QVPKUXPHHFVOSN-AWEZNQCLSA-N 1 0 267.325 0.720 50 0 CCAARO c1cn(CCn2cnnc2)c(-c2cc3n(n2)CCC[NH2+]C3)n1 ZINC000072454120 388964310 /nfs/dbraw/zinc/96/43/10/388964310.db2.gz APCUXJMCYSZKBE-UHFFFAOYSA-N 1 0 298.354 0.532 50 0 CCAARO Cc1cc(NCC2(O)CC[NH+](C)CC2)n2nccc2n1 ZINC000072474995 388964952 /nfs/dbraw/zinc/96/49/52/388964952.db2.gz MJWQFLPEJHDUBO-UHFFFAOYSA-N 1 0 275.356 0.906 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CCCCN1S(=O)(=O)c1c[nH]cn1 ZINC000070415115 388955447 /nfs/dbraw/zinc/95/54/47/388955447.db2.gz CGGIUBVVINKHQE-IUCAKERBSA-N 1 0 258.347 0.300 50 0 CCAARO COc1cc(OC)nc(N2CC[C@H](C[NH+](C)C)C2)n1 ZINC000293010917 388977184 /nfs/dbraw/zinc/97/71/84/388977184.db2.gz IGTCONKGDNKSSB-SNVBAGLBSA-N 1 0 266.345 0.882 50 0 CCAARO CNC(=O)NC(=O)[C@H](C)[N@@H+]1CCC[C@H](COC)C1 ZINC000079091132 388993604 /nfs/dbraw/zinc/99/36/04/388993604.db2.gz PNMBIVVECUFCCT-UWVGGRQHSA-N 1 0 257.334 0.189 50 0 CCAARO [NH3+]C1CCN([C@@H]2CC(=O)N(Cc3ccccc3)C2=O)CC1 ZINC000090225609 389019519 /nfs/dbraw/zinc/01/95/19/389019519.db2.gz PGPPRPRVMCERNW-CQSZACIVSA-N 1 0 287.363 0.737 50 0 CCAARO CC(=O)c1ccc(S(=O)(=O)N[C@@H](C[NH3+])C2CC2)cc1 ZINC000097229373 389067220 /nfs/dbraw/zinc/06/72/20/389067220.db2.gz NLBWHTQCHOXFLU-ZDUSSCGKSA-N 1 0 282.365 0.905 50 0 CCAARO O=C1N[C@]2(CC[NH2+]C2)C(=O)N1Cc1ccc(F)cc1 ZINC000098212695 389070379 /nfs/dbraw/zinc/07/03/79/389070379.db2.gz RTSMHBVKXQWVQV-ZDUSSCGKSA-N 1 0 263.272 0.610 50 0 CCAARO CC1C[C@](O)(c2ccccc2)[C@@H](N2CCOCC2)[N+]1=O ZINC000100342305 389071400 /nfs/dbraw/zinc/07/14/00/389071400.db2.gz FEGKNQQSTLDZBN-GJZGRUSLSA-N 1 0 276.336 0.907 50 0 CCAARO Cc1n[nH]c(C)c1C[N@@H+]1CC[C@@H]2OCc3cnnn3[C@H]2C1 ZINC000299797872 389043754 /nfs/dbraw/zinc/04/37/54/389043754.db2.gz ORPWQEQTMOTHKV-KBPBESRZSA-N 1 0 288.355 0.964 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1 ZINC000111713342 389113542 /nfs/dbraw/zinc/11/35/42/389113542.db2.gz MPWAIPJGAOSGST-GHMZBOCLSA-N 1 0 269.370 0.830 50 0 CCAARO C[C@@H]1C[C@@H]([NH3+])CCN1C(=O)c1ccc2c(c1)OCC(=O)N2 ZINC000237495862 389190325 /nfs/dbraw/zinc/19/03/25/389190325.db2.gz GJOZBWCXRMPWQW-KOLCDFICSA-N 1 0 289.335 0.969 50 0 CCAARO C[N@H+](C[C@@H](O)CN1C(=O)CC2(CCCC2)C1=O)C1CC1 ZINC000329742823 389195898 /nfs/dbraw/zinc/19/58/98/389195898.db2.gz WUYWTSAKWASCOD-GFCCVEGCSA-N 1 0 280.368 0.761 50 0 CCAARO CC[N@@H+]1CC[C@@H]2[C@H](C1)OCCN2C(=O)Cc1cccnc1 ZINC000241930364 389202150 /nfs/dbraw/zinc/20/21/50/389202150.db2.gz UHZZPRIZOPDDDA-CABCVRRESA-N 1 0 289.379 0.946 50 0 CCAARO CC(C)CS(=O)(=O)CC(=O)N1CCC[C@@H](C)[C@H]1C[NH3+] ZINC000236731578 389171422 /nfs/dbraw/zinc/17/14/22/389171422.db2.gz DTPVIXSAKIISPF-VXGBXAGGSA-N 1 0 290.429 0.643 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2nnc3ccccc3c2O)C1 ZINC000134029568 389241357 /nfs/dbraw/zinc/24/13/57/389241357.db2.gz RBZZOSAKCQMREJ-SNVBAGLBSA-N 1 0 286.335 0.747 50 0 CCAARO Cc1cc2c[nH]nc2c(C(=O)NC[C@@H]2C[NH2+]C[C@H]2O)c1 ZINC000262117491 389281462 /nfs/dbraw/zinc/28/14/62/389281462.db2.gz FRCVUSRPPYGGRI-CMPLNLGQSA-N 1 0 274.324 0.181 50 0 CCAARO CC(C)[C@@H]1C(=O)NCCN1C(=O)[C@H]1CC[C@H]([NH3+])C1 ZINC000262632736 389291114 /nfs/dbraw/zinc/29/11/14/389291114.db2.gz NQXXTRZVFANZCG-GARJFASQSA-N 1 0 253.346 0.097 50 0 CCAARO CC(C)[C@@H](O)C[N@@H+]1CCCN(S(=O)(=O)C2CC2)CC1 ZINC000366597938 389306650 /nfs/dbraw/zinc/30/66/50/389306650.db2.gz AOCWMYSPYNHDJG-ZDUSSCGKSA-N 1 0 290.429 0.503 50 0 CCAARO COc1ncc(C(=O)N2CCCC[C@@H]2[C@@H](C)[NH3+])cn1 ZINC000408525455 389374239 /nfs/dbraw/zinc/37/42/39/389374239.db2.gz NJWDJHNTPHFQKB-MWLCHTKSSA-N 1 0 264.329 0.827 50 0 CCAARO Cc1nc(CCNC(=O)C[C@H]2C[NH2+]CCO2)sc1C ZINC000269247299 389410187 /nfs/dbraw/zinc/41/01/87/389410187.db2.gz FBDIHDULSJOGKZ-NSHDSACASA-N 1 0 283.397 0.797 50 0 CCAARO Cc1cc(N2CC[C@@H](NS(C)(=O)=O)C2)cc[nH+]1 ZINC000408468816 389357547 /nfs/dbraw/zinc/35/75/47/389357547.db2.gz OFICNAPYHUWMFF-SNVBAGLBSA-N 1 0 255.343 0.518 50 0 CCAARO Cc1nn(C)c(C)c1C[NH2+]CCC(=O)N1CCOCC1 ZINC000159267674 389362073 /nfs/dbraw/zinc/36/20/73/389362073.db2.gz YYJIJJVSJADKAM-UHFFFAOYSA-N 1 0 280.372 0.375 50 0 CCAARO [NH3+]C1(C(=O)N2CCC[C@@H](N3CCCC3=O)C2)CCC1 ZINC000335410291 389554051 /nfs/dbraw/zinc/55/40/51/389554051.db2.gz OMFJLPFQPZGRDB-LLVKDONJSA-N 1 0 265.357 0.481 50 0 CCAARO CC(C)C[C@@H](C[NH3+])NS(=O)(=O)C[C@H]1CCCCO1 ZINC000178959757 389630976 /nfs/dbraw/zinc/63/09/76/389630976.db2.gz LVJXNNUDKIGGIK-NWDGAFQWSA-N 1 0 278.418 0.848 50 0 CCAARO C[C@H](C(=O)NCCc1noc(C2CC2)n1)[NH+](C)C ZINC000426371193 389663602 /nfs/dbraw/zinc/66/36/02/389663602.db2.gz QYTYTJOIPUVTJG-MRVPVSSYSA-N 1 0 252.318 0.556 50 0 CCAARO C[NH+](C)Cc1ccc(C(=O)NCCc2cn[nH]n2)cc1 ZINC000426493102 389669307 /nfs/dbraw/zinc/66/93/07/389669307.db2.gz WTADSXRLXGUCPW-UHFFFAOYSA-N 1 0 273.340 0.839 50 0 CCAARO COc1ccc(C(=O)N2CCC2)cc1OCC[NH3+] ZINC000426504018 389670021 /nfs/dbraw/zinc/67/00/21/389670021.db2.gz PEALYTLNGYKPQO-UHFFFAOYSA-N 1 0 250.298 0.879 50 0 CCAARO C[C@H](C(=O)NCc1nc(-c2ncccn2)no1)[NH+](C)C ZINC000426510174 389670799 /nfs/dbraw/zinc/67/07/99/389670799.db2.gz RRIDCSDUSUHVRL-MRVPVSSYSA-N 1 0 276.300 0.093 50 0 CCAARO CN(C)S(=O)(=O)CCC[N@@H+]1CC[C@H](O)CC(C)(C)C1 ZINC000448552952 389986666 /nfs/dbraw/zinc/98/66/66/389986666.db2.gz BHXOLOPXWRESBN-LBPRGKRZSA-N 1 0 292.445 0.751 50 0 CCAARO Cc1cnn(C)c1S(=O)(=O)N[C@H]1CCC[NH2+][C@@H]1C ZINC000420427402 390001557 /nfs/dbraw/zinc/00/15/57/390001557.db2.gz KKUAKGYZYVWPMT-ZJUUUORDSA-N 1 0 272.374 0.147 50 0 CCAARO Cc1nn(C)cc1S(=O)(=O)N[C@](C)(C[NH3+])CC(C)C ZINC000420460026 390007515 /nfs/dbraw/zinc/00/75/15/390007515.db2.gz RBAISSMDRZZAPE-LBPRGKRZSA-N 1 0 288.417 0.770 50 0 CCAARO CC[NH+]1CCN(CC(=O)NCC2(COC)CCCC2)CC1 ZINC000456859003 390019881 /nfs/dbraw/zinc/01/98/81/390019881.db2.gz OXORBHSOWDYHOS-UHFFFAOYSA-N 1 0 297.443 0.947 50 0 CCAARO C[C@@H]1C[N@H+](Cc2ccccc2)CCCN1C(=O)C(N)=O ZINC000585122173 390357623 /nfs/dbraw/zinc/35/76/23/390357623.db2.gz PKLWMLWVTNZCGX-GFCCVEGCSA-N 1 0 275.352 0.595 50 0 CCAARO CC(=O)NCCCCCCNC(=O)CCCC[NH3+] ZINC000526059846 390675008 /nfs/dbraw/zinc/67/50/08/390675008.db2.gz VPBFJCCWIHVMDW-UHFFFAOYSA-N 1 0 257.378 0.928 50 0 CCAARO COc1ccc(CN2CCN(C(=O)C[NH3+])CC2)cc1F ZINC000098138806 533560415 /nfs/dbraw/zinc/56/04/15/533560415.db2.gz RKQQONGRTUUNPN-UHFFFAOYSA-N 1 0 281.331 0.437 50 0 CCAARO COc1ccc(S(=O)(=O)N(C)C2C[NH2+]C2)c(C)c1 ZINC000357488399 144095811 /nfs/dbraw/zinc/09/58/11/144095811.db2.gz UHBWDHXKYSPWSJ-UHFFFAOYSA-N 1 0 270.354 0.596 50 0 CCAARO CCOC(=O)[C@@]1(CC)C[C@H](CSC(N)=[NH2+])OC1=O ZINC000004117702 169934635 /nfs/dbraw/zinc/93/46/35/169934635.db2.gz PCNYWKNVPTYZLX-RDDDGLTNSA-N 1 0 274.342 0.888 50 0 CCAARO COc1ccc(C(=O)NCC[NH+](C)C)c(OC)c1 ZINC000005674773 170126902 /nfs/dbraw/zinc/12/69/02/170126902.db2.gz RJPUWYCOTXQSON-UHFFFAOYSA-N 1 0 252.314 0.995 50 0 CCAARO O=C(CN1c2ccccc2N2CC[NH+]=C12)N1CCOCC1 ZINC000006816906 170246202 /nfs/dbraw/zinc/24/62/02/170246202.db2.gz UKSUBUUNZKWSKV-UHFFFAOYSA-N 1 0 286.335 0.541 50 0 CCAARO CNC(=O)NC(=O)[C@@H](C)[N@H+](C)Cc1ccc(OC)cc1 ZINC000007652710 170295680 /nfs/dbraw/zinc/29/56/80/170295680.db2.gz POKSNYORZDPQEU-SNVBAGLBSA-N 1 0 279.340 0.971 50 0 CCAARO NC(=O)NC(=O)CC[N@@H+]1CCc2sccc2C1 ZINC000010107331 170397504 /nfs/dbraw/zinc/39/75/04/170397504.db2.gz IOPQZDCXLFBXFI-UHFFFAOYSA-N 1 0 253.327 0.691 50 0 CCAARO CNC(=O)NC(=O)CC[N@H+](Cc1cnn(C)c1)C(C)C ZINC000048658988 411661726 /nfs/dbraw/zinc/66/17/26/411661726.db2.gz RIWYVNLHCPKTIX-UHFFFAOYSA-N 1 0 281.360 0.476 50 0 CCAARO COC(=O)CCc1nnc(NC(=O)[C@@]2(C)CCC[NH2+]2)s1 ZINC000170050289 411731857 /nfs/dbraw/zinc/73/18/57/411731857.db2.gz OCVAJEUITLORDZ-GFCCVEGCSA-N 1 0 298.368 0.724 50 0 CCAARO Cc1ccc(C(=O)NCC[N@@H+]2CCC[C@@H](CO)C2)n1C ZINC000215167554 411735026 /nfs/dbraw/zinc/73/50/26/411735026.db2.gz ZJIBQDLDDOMKBE-CYBMUJFWSA-N 1 0 279.384 0.768 50 0 CCAARO Nc1n[nH]c(CC[NH2+][C@H]2CCC(=O)N(CC3CC3)CC2)n1 ZINC000534650511 411829582 /nfs/dbraw/zinc/82/95/82/411829582.db2.gz QYBPWINDOIEFFP-NSHDSACASA-N 1 0 292.387 0.310 50 0 CCAARO Nc1ncc(C(=O)NCC[C@H]2CCCC[NH2+]2)s1 ZINC000534640800 411829900 /nfs/dbraw/zinc/82/99/00/411829900.db2.gz YLCXBLBDUXJSSY-MRVPVSSYSA-N 1 0 254.359 0.987 50 0 CCAARO Nc1nc(C(=O)NCCC[N@@H+]2CCCC[C@@H]2CO)cs1 ZINC000584891783 411834991 /nfs/dbraw/zinc/83/49/91/411834991.db2.gz DWEJKIQWLIRBLJ-SNVBAGLBSA-N 1 0 298.412 0.692 50 0 CCAARO CN(CC[NH+]1CCCCC1)c1cncc(C(N)=O)n1 ZINC000651477565 411885113 /nfs/dbraw/zinc/88/51/13/411885113.db2.gz CKMZSSLHJMJSME-UHFFFAOYSA-N 1 0 263.345 0.498 50 0 CCAARO C[NH+]1CCN(Cc2nc3ccccc3c(=O)[nH]2)CC1 ZINC000020445603 171206368 /nfs/dbraw/zinc/20/63/68/171206368.db2.gz SPXPXFQAOMQIDA-UHFFFAOYSA-N 1 0 258.325 0.671 50 0 CCAARO C[C@H]1CCC[N@H+](CCNS(=O)(=O)c2cnn(C)c2)C1 ZINC000040528141 174315549 /nfs/dbraw/zinc/31/55/49/174315549.db2.gz AWCFXPWWLLCBAQ-NSHDSACASA-N 1 0 286.401 0.430 50 0 CCAARO C[C@H]1C[C@H](C)C[NH+](CCNC(=O)c2nccnc2N)C1 ZINC000040535719 174320397 /nfs/dbraw/zinc/32/03/97/174320397.db2.gz WXTVQKGDSVRXRF-QWRGUYRKSA-N 1 0 277.372 0.767 50 0 CCAARO CC[NH+](CC)[C@@H](C)CNS(=O)(=O)c1cnn(C)c1 ZINC000044937300 175281612 /nfs/dbraw/zinc/28/16/12/175281612.db2.gz ZEVIUVIFZRKQFQ-JTQLQIEISA-N 1 0 274.390 0.429 50 0 CCAARO [NH3+][C@@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1 ZINC000045949219 175388377 /nfs/dbraw/zinc/38/83/77/175388377.db2.gz QCEHRDWGNISXPI-SSDOTTSWSA-N 1 0 262.281 0.687 50 0 CCAARO O=C(CCn1cncn1)NCC[NH+]1CCCCC1 ZINC000046854073 175399883 /nfs/dbraw/zinc/39/98/83/175399883.db2.gz WFSKBZIJHQRICY-UHFFFAOYSA-N 1 0 251.334 0.270 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]CCN2C(=O)NC(C)(C)C2=O)c1 ZINC000069778964 175852817 /nfs/dbraw/zinc/85/28/17/175852817.db2.gz IVWGKDWVSVAVKS-LLVKDONJSA-N 1 0 293.371 0.500 50 0 CCAARO CC(C)[C@@H]1C[N@@H+](C(CO)CO)CCC(=O)N1CC1CC1 ZINC000071575518 176202917 /nfs/dbraw/zinc/20/29/17/176202917.db2.gz OFGHJEQYMXOBAX-AWEZNQCLSA-N 1 0 284.400 0.309 50 0 CCAARO C[NH2+]CC(=O)N[C@@H]1CC(=O)N(c2ccccc2OC)C1 ZINC000071681373 176245482 /nfs/dbraw/zinc/24/54/82/176245482.db2.gz MDLYLXXBYONUHY-SNVBAGLBSA-N 1 0 277.324 0.136 50 0 CCAARO Cc1ccc(NC(=O)C(=O)NC[C@@H](O)C[NH+](C)C)cc1F ZINC000071793089 176263844 /nfs/dbraw/zinc/26/38/44/176263844.db2.gz STNAHSGWWNSFLK-LLVKDONJSA-N 1 0 297.330 0.111 50 0 CCAARO CS(=O)(=O)CC[NH2+]C[C@H]1CCCN1c1cccnn1 ZINC000071876887 176286749 /nfs/dbraw/zinc/28/67/49/176286749.db2.gz SVWJQSKWAUSODE-LLVKDONJSA-N 1 0 284.385 0.080 50 0 CCAARO COCCS(=O)(=O)NCC1([NH+](C)C)CCCCC1 ZINC000071905318 176296563 /nfs/dbraw/zinc/29/65/63/176296563.db2.gz HPOTXGATZDGSTE-UHFFFAOYSA-N 1 0 278.418 0.817 50 0 CCAARO CN(Cc1cc2n(n1)CC[NH2+]C2)Cc1ccncn1 ZINC000072161738 176329651 /nfs/dbraw/zinc/32/96/51/176329651.db2.gz VXDLCSVNBTYKAC-UHFFFAOYSA-N 1 0 258.329 0.408 50 0 CCAARO C[NH+](C)C[C@]1(O)CCN(C(=O)c2cc(C3CC3)n[nH]2)C1 ZINC000072170535 176332999 /nfs/dbraw/zinc/33/29/99/176332999.db2.gz IKHJHPZTMBOIEA-CQSZACIVSA-N 1 0 278.356 0.426 50 0 CCAARO COC(=O)c1cccnc1NC[C@H]1C[NH2+]CCOC1 ZINC000072172600 176333577 /nfs/dbraw/zinc/33/35/77/176333577.db2.gz KXXQSSXPIYGKGH-SNVBAGLBSA-N 1 0 265.313 0.516 50 0 CCAARO Cc1cccc(=O)n1CCCNC(=O)C[C@@H]1COCC[NH2+]1 ZINC000072173941 176333587 /nfs/dbraw/zinc/33/35/87/176333587.db2.gz WUSZICXCPUPFBK-CYBMUJFWSA-N 1 0 293.367 0.042 50 0 CCAARO C[NH+](C)C[C@]1(O)CCN(C(=O)c2ccn(C(F)F)n2)C1 ZINC000072172951 176333594 /nfs/dbraw/zinc/33/35/94/176333594.db2.gz JNHHFQUIGMEIHJ-GFCCVEGCSA-N 1 0 288.298 0.417 50 0 CCAARO COc1ccc(OC)c2[nH]c(C(=O)NCC[NH3+])cc21 ZINC000072220562 176342655 /nfs/dbraw/zinc/34/26/55/176342655.db2.gz SGOARSIWAKIVAI-UHFFFAOYSA-N 1 0 263.297 0.874 50 0 CCAARO O[C@@]1(CN2CCN(c3ccccc3)CC2)CC[NH2+]C1 ZINC000072344056 176372482 /nfs/dbraw/zinc/37/24/82/176372482.db2.gz GKDMOBMZXULALX-HNNXBMFYSA-N 1 0 261.369 0.533 50 0 CCAARO COc1c(C(=O)N2C[C@H](C)[C@H]([NH+](C)C)C2)c(C)nn1C ZINC000076051119 176892784 /nfs/dbraw/zinc/89/27/84/176892784.db2.gz KTJLPQWROCNVMQ-GXSJLCMTSA-N 1 0 280.372 0.759 50 0 CCAARO O[C@]1(CN2CCN(Cc3ccccc3F)CC2)CC[NH2+]C1 ZINC000077287270 177249511 /nfs/dbraw/zinc/24/95/11/177249511.db2.gz CDDURMDJUROFTG-MRXNPFEDSA-N 1 0 293.386 0.668 50 0 CCAARO CN(Cc1nc2ccccc2c(=O)[nH]1)C[C@]1(O)CC[NH2+]C1 ZINC000077454230 177270524 /nfs/dbraw/zinc/27/05/24/177270524.db2.gz HLTQUAVRXQCZMC-HNNXBMFYSA-N 1 0 288.351 0.079 50 0 CCAARO O[C@]1(C[NH+]2CCCC2)COCCN(c2nccs2)C1 ZINC000077521231 177277464 /nfs/dbraw/zinc/27/74/64/177277464.db2.gz VKECLTLGESHQRI-ZDUSSCGKSA-N 1 0 283.397 0.807 50 0 CCAARO CC[C@H]([NH2+][C@H]1CCN(C(=O)C2CC2)C[C@@H]1CC)C(N)=O ZINC000084736205 544493222 /nfs/dbraw/zinc/49/32/22/544493222.db2.gz CQJSZLUNOZZBAS-DRZSPHRISA-N 1 0 281.400 0.877 50 0 CCAARO O=C(C[N@@H+]1CCC[C@@H]1C1CCCC1)N1CCNC(=O)C1 ZINC000079216397 544474223 /nfs/dbraw/zinc/47/42/23/544474223.db2.gz JTEPJSMVZCSPDK-CYBMUJFWSA-N 1 0 279.384 0.599 50 0 CCAARO [NH3+][C@@H]1CCN(Cc2ccc(C(F)(F)F)nc2)C[C@H]1O ZINC000082091228 544483493 /nfs/dbraw/zinc/48/34/93/544483493.db2.gz LADTYVQRVZJAQQ-NXEZZACHSA-N 1 0 275.274 0.994 50 0 CCAARO Cc1nc(N(C)C)sc1C(=O)N1CC[NH2+]CC1 ZINC000082655269 544487369 /nfs/dbraw/zinc/48/73/69/544487369.db2.gz VBZLOJYLEJTFNB-UHFFFAOYSA-N 1 0 254.359 0.563 50 0 CCAARO CC1(C)C[C@@H]([NH2+]C[C@H]2CN3CCN2CC3)C(C)(C)O1 ZINC000090647268 544523352 /nfs/dbraw/zinc/52/33/52/544523352.db2.gz PRVPBCKBCQEKNS-QWHCGFSZSA-N 1 0 267.417 0.922 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)NCCCc2ncc[nH]2)CC1 ZINC000222930898 544824442 /nfs/dbraw/zinc/82/44/42/544824442.db2.gz UQQLAFSNLVNWND-UHFFFAOYSA-N 1 0 279.388 0.096 50 0 CCAARO Cc1nccn1CCC[NH+]1CCN(c2nc[nH]n2)CC1 ZINC000244899288 544905010 /nfs/dbraw/zinc/90/50/10/544905010.db2.gz ZGWJVIWYEJBMLK-UHFFFAOYSA-N 1 0 275.360 0.522 50 0 CCAARO CCC[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C[C@H](O)CC)CC1 ZINC000071881037 276006232 /nfs/dbraw/zinc/00/62/32/276006232.db2.gz QAOYQWUJZCHAJB-HUUCEWRRSA-N 1 0 297.443 0.776 50 0 CCAARO CC[C@@H]1C(=O)NCCN1C(=O)[C@H]1CCC[C@H]([NH3+])C1 ZINC000106362867 276450228 /nfs/dbraw/zinc/45/02/28/276450228.db2.gz FBJCMJYRLBRDKD-GARJFASQSA-N 1 0 253.346 0.241 50 0 CCAARO CC(=O)NCC(=O)N1CC[C@]2(C1)CCC[N@H+](CC1CC1)C2 ZINC000012299513 277027315 /nfs/dbraw/zinc/02/73/15/277027315.db2.gz NNKMRJBIOTVYEO-MRXNPFEDSA-N 1 0 293.411 0.847 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1sc(C)nc1C ZINC000134023820 277344987 /nfs/dbraw/zinc/34/49/87/277344987.db2.gz NXEXKUZPDHFPJV-BDAKNGLRSA-N 1 0 255.343 0.477 50 0 CCAARO COC(=O)[C@@H]1CCCCC[C@H]1NC(=O)C[NH+](C)C ZINC000097165043 277345045 /nfs/dbraw/zinc/34/50/45/277345045.db2.gz IHCXCJHFBIFEJR-GHMZBOCLSA-N 1 0 256.346 0.786 50 0 CCAARO COC(=O)[C@@H]1C[C@@H](O)CN1CC[C@@H]1CCC[N@@H+]1C ZINC000121125906 277368136 /nfs/dbraw/zinc/36/81/36/277368136.db2.gz CIHCHNYUHYIZCW-TUAOUCFPSA-N 1 0 256.346 0.079 50 0 CCAARO CC(C)(O)C[NH+]1CCN(C(=O)CC[C@H]2CCCO2)CC1 ZINC000069947285 278646061 /nfs/dbraw/zinc/64/60/61/278646061.db2.gz NGBBMIMPEJFJSI-CYBMUJFWSA-N 1 0 284.400 0.861 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]CC(=O)N1CCO[C@H](C)C1 ZINC000069437957 279386147 /nfs/dbraw/zinc/38/61/47/279386147.db2.gz ISDZRYHCUOLHBN-VXGBXAGGSA-N 1 0 266.345 0.109 50 0 CCAARO Cc1cc(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+]2CCCC2)no1 ZINC000220319336 280364659 /nfs/dbraw/zinc/36/46/59/280364659.db2.gz GNEYWEXWQQSCCV-YXCITZCRSA-N 1 0 291.351 0.965 50 0 CCAARO CNC(=O)C1(C(=O)N2CCC[C@@H]([C@@H](C)[NH3+])C2)CC1 ZINC000156304523 290348483 /nfs/dbraw/zinc/34/84/83/290348483.db2.gz RGUUUENOBBBPKO-NXEZZACHSA-N 1 0 253.346 0.098 50 0 CCAARO O=C(CCC1=NNC(=O)CC1)N1[C@@H]2CC[C@H]1C[NH2+]CC2 ZINC000065424980 295470523 /nfs/dbraw/zinc/47/05/23/295470523.db2.gz YDTJYCRNYMYZRM-NEPJUHHUSA-N 1 0 278.356 0.386 50 0 CCAARO C[C@@H]1[C@H]([NH+](C)C)CCN1C(=O)[C@@H]1CCCCC(=O)N1 ZINC000408522833 297795917 /nfs/dbraw/zinc/79/59/17/297795917.db2.gz MJYGNNWAHJWHTM-GRYCIOLGSA-N 1 0 267.373 0.596 50 0 CCAARO [NH3+]C1(CO)COC2(OC1)C1CC3CC(C1)CC2C3 ZINC000216759117 303360085 /nfs/dbraw/zinc/36/00/85/303360085.db2.gz URXINFWOGSYTFM-UHFFFAOYSA-N 1 0 253.342 0.875 50 0 CCAARO Cc1nnc(SCCNC(=O)[C@H]2C=CC[NH2+]2)s1 ZINC000534574548 328309598 /nfs/dbraw/zinc/30/95/98/328309598.db2.gz QMLPVDUAHDGABY-MRVPVSSYSA-N 1 0 270.383 0.583 50 0 CCAARO Cc1nc[nH]c1C(=O)NCC1(C[NH+]2CCN(C)CC2)CC1 ZINC000534578521 328311046 /nfs/dbraw/zinc/31/10/46/328311046.db2.gz NOHLRVWFCDJJNH-UHFFFAOYSA-N 1 0 291.399 0.476 50 0 CCAARO Cc1nn[nH]c1C(=O)N[C@H](C)C1CC[NH+](C)CC1 ZINC000534580305 328311675 /nfs/dbraw/zinc/31/16/75/328311675.db2.gz BISJQVPIVMGPBQ-MRVPVSSYSA-N 1 0 251.334 0.573 50 0 CCAARO CCCc1nnc(N2C[C@@H]3[NH2+]CCO[C@H]3C2)s1 ZINC000534591522 328318311 /nfs/dbraw/zinc/31/83/11/328318311.db2.gz UUCIJRNXBHQTPF-IUCAKERBSA-N 1 0 254.359 0.668 50 0 CCAARO C[C@@H](CCNC(=O)c1cncn1C)[NH+]1CCN(C)CC1 ZINC000534586321 328315467 /nfs/dbraw/zinc/31/54/67/328315467.db2.gz NCIZICFBLDUUIB-LBPRGKRZSA-N 1 0 279.388 0.176 50 0 CCAARO C[C@@H](Cn1ccnc1)[NH2+]CC1(CN2CCOCC2)CC1 ZINC000534590732 328318112 /nfs/dbraw/zinc/31/81/12/328318112.db2.gz HEHFKLWAHYTOEQ-AWEZNQCLSA-N 1 0 278.400 0.974 50 0 CCAARO O=C(CCCc1cn[nH]c1)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000534642847 328329190 /nfs/dbraw/zinc/32/91/90/328329190.db2.gz OQFNCHJZAOAIEH-KPWCQOOUSA-N 1 0 274.368 0.941 50 0 CCAARO O=C(Cn1nc2ccccc2n1)N1C[C@@H]2CC[NH2+][C@@H]2C1 ZINC000534636299 328333669 /nfs/dbraw/zinc/33/36/69/328333669.db2.gz DVBGGZTVBSARPT-GXFFZTMASA-N 1 0 271.324 0.252 50 0 CCAARO CCCn1nccc1S(=O)(=O)NCC1CC[NH2+]CC1 ZINC000534635530 328333533 /nfs/dbraw/zinc/33/35/33/328333533.db2.gz LWQFEBUKMJWPLD-UHFFFAOYSA-N 1 0 286.401 0.571 50 0 CCAARO Cc1ccc(C2(C(=O)N[C@H]3C[NH2+]CC[C@H]3O)CC2)cc1 ZINC000534640787 328335927 /nfs/dbraw/zinc/33/59/27/328335927.db2.gz OLZPRKRGXQKQJG-UONOGXRCSA-N 1 0 274.364 0.866 50 0 CCAARO CSCC(=O)NCC[C@H](C)[NH+]1CCN(C)CC1 ZINC000534652415 328337942 /nfs/dbraw/zinc/33/79/42/328337942.db2.gz QDMXMPCNJLDQFT-NSHDSACASA-N 1 0 259.419 0.492 50 0 CCAARO CN1CCO[C@@H](CNC(=O)c2cccc3c2CCC3=O)C1 ZINC000534668898 328346473 /nfs/dbraw/zinc/34/64/73/328346473.db2.gz LFSYFAOIHJGLIS-NSHDSACASA-N 1 0 288.347 0.876 50 0 CCAARO CCn1ncnc1[C@H](C)NC(=O)CN(C)C1CC[NH2+]CC1 ZINC000534672331 328347960 /nfs/dbraw/zinc/34/79/60/328347960.db2.gz PFEVYIFJZHZUQH-NSHDSACASA-N 1 0 294.403 0.159 50 0 CCAARO O=C(NC[C@@H]1CC[NH2+]C[C@H]1O)c1ccc2c(c1)CCC2 ZINC000534673119 328348813 /nfs/dbraw/zinc/34/88/13/328348813.db2.gz CYDPBJRFGGMLME-LSDHHAIUSA-N 1 0 274.364 0.876 50 0 CCAARO O=S(=O)(NC[C@@H]1CC[N@@H+](C2CCCC2)C1)c1cn[nH]c1 ZINC000534673609 328348823 /nfs/dbraw/zinc/34/88/23/328348823.db2.gz BRORMIUDQXGEHE-NSHDSACASA-N 1 0 298.412 0.953 50 0 CCAARO O=C(NCCn1cncn1)c1ccc(C[NH+]2CCCC2)o1 ZINC000534661949 328349674 /nfs/dbraw/zinc/34/96/74/328349674.db2.gz SQZQAMYEFGTYOT-UHFFFAOYSA-N 1 0 289.339 0.897 50 0 CCAARO CC[N@H+](C)C[C@@H](C)C(=O)NCc1cccnc1N ZINC000534676227 328351811 /nfs/dbraw/zinc/35/18/11/328351811.db2.gz FUYDYHHGBLFVJA-SNVBAGLBSA-N 1 0 250.346 0.868 50 0 CCAARO O=C(NCCN1CCc2ccccc21)[C@H]1C=CC[NH2+]1 ZINC000534676884 328352080 /nfs/dbraw/zinc/35/20/80/328352080.db2.gz NQUMYKARZFABHZ-CYBMUJFWSA-N 1 0 257.337 0.693 50 0 CCAARO CC(C)[C@H](CNC(=O)c1cccc(N)n1)[NH+](C)C ZINC000379151469 328450635 /nfs/dbraw/zinc/45/06/35/328450635.db2.gz IWFRZBWTFICYIU-NSHDSACASA-N 1 0 250.346 0.980 50 0 CCAARO C[C@]1([NH2+]C[C@@H](O)COc2ccccc2)CCS(=O)(=O)C1 ZINC000002631327 534179852 /nfs/dbraw/zinc/17/98/52/534179852.db2.gz KSPDWLBSBVGPRG-OCCSQVGLSA-N 1 0 299.392 0.593 50 0 CCAARO COC(=O)c1cccc(NC(=O)N[C@H]2CC[NH2+]C2)c1 ZINC000414877156 534275229 /nfs/dbraw/zinc/27/52/29/534275229.db2.gz LMXIALLZBSQCRR-NSHDSACASA-N 1 0 263.297 0.957 50 0 CCAARO CC(C)(C)c1csc(CCNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)n1 ZINC000236620817 519078813 /nfs/dbraw/zinc/07/88/13/519078813.db2.gz INZBTFBHOFQLBX-UWVGGRQHSA-N 1 0 297.424 0.822 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)[C@@H](C[NH3+])c2ccccc2)C1 ZINC000061612104 519700813 /nfs/dbraw/zinc/70/08/13/519700813.db2.gz XRSWFKHEIGWZFO-GJZGRUSLSA-N 1 0 289.379 0.856 50 0 CCAARO Cn1ncc2c1nc(N[C@@H]1C[C@H]([NH+](C)C)C1(C)C)[nH]c2=O ZINC000585092374 545102521 /nfs/dbraw/zinc/10/25/21/545102521.db2.gz SUEHOUYZSSTKNL-ZJUUUORDSA-N 1 0 290.371 0.631 50 0 CCAARO COCC[C@@H](C)[NH2+]Cc1ccc(S(N)(=O)=O)s1 ZINC000584907876 545102484 /nfs/dbraw/zinc/10/24/84/545102484.db2.gz CNYKJIOIDYMVAU-MRVPVSSYSA-N 1 0 278.399 0.910 50 0 CCAARO Cc1cc(C(=O)N2CCN(CC[NH+](C)C)C(=O)C2)ns1 ZINC000585090275 545102670 /nfs/dbraw/zinc/10/26/70/545102670.db2.gz XPFJQXGHVLEHBP-UHFFFAOYSA-N 1 0 296.396 0.298 50 0 CCAARO COCC[N@@H+]1CC[C@H](CN(C)S(=O)(=O)CC(C)C)C1 ZINC000670447978 545235490 /nfs/dbraw/zinc/23/54/90/545235490.db2.gz CMVYFQORXHXKNS-CYBMUJFWSA-N 1 0 292.445 0.872 50 0 CCAARO CC(C)(CN1CCOCC1)C[N@@H+]1CC[C@H](CO)C1 ZINC000670437353 545234958 /nfs/dbraw/zinc/23/49/58/545234958.db2.gz OOVHHPJASRNGSA-ZDUSSCGKSA-N 1 0 256.390 0.659 50 0 CCAARO Cc1cnc(CN2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)cn1 ZINC000670443477 545235268 /nfs/dbraw/zinc/23/52/68/545235268.db2.gz CJUNDXNLOCBIOF-KBPBESRZSA-N 1 0 262.357 0.426 50 0 CCAARO Cc1ncn(C)c1C(=O)NCCC[N@@H+]1CCCC[C@H]1CO ZINC000670451177 545235923 /nfs/dbraw/zinc/23/59/23/545235923.db2.gz QFFXWQZLYVRZJT-ZDUSSCGKSA-N 1 0 294.399 0.695 50 0 CCAARO CN(CCCC[NH+]1CCOCC1)c1ccc(C(N)=O)cn1 ZINC000670452752 545236103 /nfs/dbraw/zinc/23/61/03/545236103.db2.gz DIRPYNBYIAMZEQ-UHFFFAOYSA-N 1 0 292.383 0.729 50 0 CCAARO CO[C@H](C)CS(=O)(=O)N1CC[C@@]2(CC[NH2+]C2)C1 ZINC000261994097 536865248 /nfs/dbraw/zinc/86/52/48/536865248.db2.gz FHNQWVHKYYQWGR-GHMZBOCLSA-N 1 0 262.375 0.037 50 0 CCAARO COc1cccc(CCCN2CC[NH2+]C[C@@H]2CO)c1 ZINC000685943432 545871124 /nfs/dbraw/zinc/87/11/24/545871124.db2.gz ONSUFYILCHFVDZ-CQSZACIVSA-N 1 0 264.369 0.894 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)[C@H]1CCOC1 ZINC000257365082 567927910 /nfs/dbraw/zinc/92/79/10/567927910.db2.gz NWWYUNJORDPPAO-UTUOFQBUSA-N 1 0 274.386 0.274 50 0 CCAARO COc1cc(NCC[N@@H+]2CCC[C@@H](CO)C2)nc(N)n1 ZINC000952974506 617207135 /nfs/dbraw/zinc/20/71/35/617207135.db2.gz IUYFATPBCRBZEO-SNVBAGLBSA-N 1 0 281.360 0.184 50 0 CCAARO CC(C)(C)OC(=O)[C@](C)(O)C[NH2+]Cc1ccc(N)nc1 ZINC000952995816 614006072 /nfs/dbraw/zinc/00/60/72/614006072.db2.gz ZWQXUOKSYILLQG-CQSZACIVSA-N 1 0 281.356 0.846 50 0 CCAARO CCC[NH+]1CCC(CC(=O)N2CC[C@H](O)[C@@H](O)C2)CC1 ZINC000952981225 614618331 /nfs/dbraw/zinc/61/83/31/614618331.db2.gz LAEYMWGYNWERLF-KBPBESRZSA-N 1 0 284.400 0.453 50 0 CCAARO CCn1cc(C[NH2+]CCN2CCCC[C@@H]2CO)cn1 ZINC000952967264 615996602 /nfs/dbraw/zinc/99/66/02/615996602.db2.gz LEJCVLOROJBJSG-CQSZACIVSA-N 1 0 266.389 0.839 50 0 CCAARO CCn1ccc(CNCCC[N@@H+]2CCC[C@@H](O)C2)n1 ZINC000952988373 616031594 /nfs/dbraw/zinc/03/15/94/616031594.db2.gz NNADGUWIJUWCPD-CQSZACIVSA-N 1 0 266.389 0.839 50 0 CCAARO CN(C[C@H]1Cc2ccccc2CN1C)S(C)(=O)=O ZINC000952971710 616514546 /nfs/dbraw/zinc/51/45/46/616514546.db2.gz TWUQVCICJLFPOQ-CYBMUJFWSA-N 1 0 268.382 0.935 50 0 CCAARO C[NH+]1CCN(c2cnn(C[C@H]3CCCO3)c(=O)c2)CC1 ZINC000023505431 623492206 /nfs/dbraw/zinc/49/22/06/623492206.db2.gz SRZDLRAKAQGKPB-CYBMUJFWSA-N 1 0 278.356 0.174 50 0 CCAARO Cc1cnccc1C(=O)N1CCN2CC[N@@H+](C)C[C@@H]2C1 ZINC000299803099 625665595 /nfs/dbraw/zinc/66/55/95/625665595.db2.gz WPAXFTHMUSVLTK-CYBMUJFWSA-N 1 0 274.368 0.462 50 0 CCAARO c1ccc([C@H]2Cn3nnc(CN4CC[NH2+]CC4)c3CO2)cc1 ZINC000888088186 630837887 /nfs/dbraw/zinc/83/78/87/630837887.db2.gz YAKVRMJWELWGJT-MRXNPFEDSA-N 1 0 299.378 0.955 50 0 CCAARO C[C@@H]1CC[NH2+][C@H](C)[C@@H]1NC(=O)COCc1nccn1C ZINC000888096831 631289581 /nfs/dbraw/zinc/28/95/81/631289581.db2.gz SDXDOKJMCWZGAU-JTNHKYCSSA-N 1 0 280.372 0.439 50 0 CCAARO [NH3+]CCC(=O)NC[C@H]1CCCCN1C[C@@H](O)C(F)(F)F ZINC000864097543 645173337 /nfs/dbraw/zinc/17/33/37/645173337.db2.gz YZIUDWHFAKAFCW-NXEZZACHSA-N 1 0 297.321 0.229 50 0 CCAARO C[N@@H+]1CCN(Cc2cc(C(F)(F)F)n[nH]2)C[C@@H]1CCO ZINC000020860932 651059594 /nfs/dbraw/zinc/05/95/94/651059594.db2.gz DYAMQORQPUUFFB-JTQLQIEISA-N 1 0 292.305 0.927 50 0 CCAARO Cc1nc(N(C)C)ncc1C(=O)NCC[NH+]1CCCC1 ZINC000095373725 649756089 /nfs/dbraw/zinc/75/60/89/649756089.db2.gz FHHFZRBYXTZANH-UHFFFAOYSA-N 1 0 277.372 0.677 50 0 CCAARO O=C(CCO)N1CC[N@H+](Cc2ccccc2)C[C@@H](O)C1 ZINC000096141158 649807917 /nfs/dbraw/zinc/80/79/17/649807917.db2.gz QWSSKCCAAYRIPF-CQSZACIVSA-N 1 0 278.352 0.074 50 0 CCAARO Cn1nccc1[C@@H]([NH3+])[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 ZINC000958527936 649810366 /nfs/dbraw/zinc/81/03/66/649810366.db2.gz IZNTVKINVWQQRN-RISCZKNCSA-N 1 0 296.371 0.792 50 0 CCAARO CCc1nc(S(=O)(=O)NC[C@@H]2CC[N@@H+](CC)C2)c[nH]1 ZINC000070420880 790875926 /nfs/dbraw/zinc/87/59/26/790875926.db2.gz AZRBLANDFLTVAD-JTQLQIEISA-N 1 0 286.401 0.592 50 0 CCAARO CC(C)(C)[N@@H+]1CC[C@H](NS(=O)(=O)c2cn[nH]c2)C1 ZINC000693882686 811170690 /nfs/dbraw/zinc/17/06/90/811170690.db2.gz LIWVNAADEOKMJZ-VIFPVBQESA-N 1 0 272.374 0.561 50 0 CCAARO Cn1ccnc1CCNC(=O)C[C@@H]1CCCC[N@@H+]1C ZINC000426368427 812760803 /nfs/dbraw/zinc/76/08/03/812760803.db2.gz YVJHWEFROYAWHF-LBPRGKRZSA-N 1 0 264.373 0.953 50 0 CCAARO C[NH2+]Cc1nnc(SC[C@H]2CCC(=O)O2)n1C ZINC000426376333 812761356 /nfs/dbraw/zinc/76/13/56/812761356.db2.gz MGWRQBPFWFQNGG-SSDOTTSWSA-N 1 0 256.331 0.332 50 0 CCAARO COc1coc(CSc2nnc(C[NH3+])n2C)cc1=O ZINC000426430575 812799955 /nfs/dbraw/zinc/79/99/55/812799955.db2.gz BULFIIZDLVVWRI-UHFFFAOYSA-N 1 0 282.325 0.528 50 0 CCAARO CC(C)CC(=O)N1CCC(NC(=O)[C@H]2CC[NH2+]2)CC1 ZINC000820906079 821454563 /nfs/dbraw/zinc/45/45/63/821454563.db2.gz OREGRGVIHRNSJL-GFCCVEGCSA-N 1 0 267.373 0.502 50 0 CCAARO CC[C@H](C(=O)NCC1(O)CC[NH+](C)CC1)[N@H+](C)CC ZINC000822554850 821488527 /nfs/dbraw/zinc/48/85/27/821488527.db2.gz NGFACFMKDJVGNS-GFCCVEGCSA-N 1 0 271.405 0.290 50 0 CCAARO CCCS(=O)(=O)NC[C@@H](C)[N@H+](C)CC1(C)COC1 ZINC000822993527 821503408 /nfs/dbraw/zinc/50/34/08/821503408.db2.gz DDFXJEKOGCHJRF-LLVKDONJSA-N 1 0 278.418 0.673 50 0 CCAARO CN(C[C@@H]1CCC[N@@H+]1C)C(=O)CCCN1CCOCC1 ZINC000823771482 821536223 /nfs/dbraw/zinc/53/62/23/821536223.db2.gz SHGRXUPLZXEIDO-AWEZNQCLSA-N 1 0 283.416 0.651 50 0 CCAARO CCNC(=O)[C@H]1CC[N@H+](Cc2cnc(CCOC)nc2)C1 ZINC000824462299 821632845 /nfs/dbraw/zinc/63/28/45/821632845.db2.gz AIXNSSPQJLPGSJ-ZDUSSCGKSA-N 1 0 292.383 0.624 50 0 CCAARO COc1ncc(CN2CC[NH+](C3CCOCC3)CC2)cn1 ZINC000824852072 821641199 /nfs/dbraw/zinc/64/11/99/821641199.db2.gz PFUIJMPRPDWTAC-UHFFFAOYSA-N 1 0 292.383 0.782 50 0 CCAARO N=C1NC(=O)C2(CCN(Cc3nccs3)CC2)N1 ZINC000826890980 821674742 /nfs/dbraw/zinc/67/47/42/821674742.db2.gz HSONHAYRAIPLQU-UHFFFAOYSA-N 1 0 265.342 0.132 50 0 CCAARO NC(=O)c1ccc(NCCC[NH+]2CCC(O)CC2)nc1 ZINC000828630966 821793706 /nfs/dbraw/zinc/79/37/06/821793706.db2.gz DLFGGANYEMMJPS-UHFFFAOYSA-N 1 0 278.356 0.439 50 0 CCAARO NC(=O)c1cccnc1NCC[N@@H+]1CCCC[C@@H]1CO ZINC000952863032 841570763 /nfs/dbraw/zinc/57/07/63/841570763.db2.gz AOMYBUSRCBPEJX-LLVKDONJSA-N 1 0 278.356 0.439 50 0 CCAARO CCCN1CCN(C(=O)[C@@H]2CCCCC[N@@H+]2C)CC1=O ZINC000952872616 841579647 /nfs/dbraw/zinc/57/96/47/841579647.db2.gz SCMCJXXDHVFUJX-ZDUSSCGKSA-N 1 0 281.400 0.942 50 0 CCAARO O=C(N[C@@H]1CCOC[C@H]1[NH+]1CCCC1)O[C@H]1CCOC1 ZINC000952877542 841580964 /nfs/dbraw/zinc/58/09/64/841580964.db2.gz QXMHHQQHZNEMHI-YNEHKIRRSA-N 1 0 284.356 0.755 50 0 CCAARO CC[C@]1(C(N)=O)CCC[N@H+](CCc2ncc[nH]2)C1 ZINC001506415403 894852454 /nfs/dbraw/zinc/85/24/54/894852454.db2.gz NNXKLKSUXFXWQZ-ZDUSSCGKSA-N 1 0 250.346 0.930 50 0 CCAARO CN(C)C(=O)[C@@H]1CC[C@@H](C[NH2+][C@@H]2CCSC2)O1 ZINC000096491778 230382618 /nfs/dbraw/zinc/38/26/18/230382618.db2.gz CRHODXHDSISPEB-VWYCJHECSA-N 1 0 258.387 0.717 50 0 CCAARO CCCN(CC[NH+](C)C)C(=O)c1ccc(=O)n(C)c1 ZINC000095955830 185042288 /nfs/dbraw/zinc/04/22/88/185042288.db2.gz OIXYJABDSLGLCW-UHFFFAOYSA-N 1 0 265.357 0.799 50 0 CCAARO NC(=O)c1coc(CNC(=O)[C@H](C2CC2)[NH+]2CCCC2)n1 ZINC000617488058 365651761 /nfs/dbraw/zinc/65/17/61/365651761.db2.gz MDMSIULZZOCTGL-LBPRGKRZSA-N 1 0 292.339 0.264 50 0 CCAARO OC[C@H]1CN(Cc2ccoc2)C[C@H]1C[NH+]1CCC(O)CC1 ZINC000095361955 349603063 /nfs/dbraw/zinc/60/30/63/349603063.db2.gz XPJYILLOGQVXLT-HUUCEWRRSA-N 1 0 294.395 0.777 50 0 CCAARO C[NH+](C)C[C@]1(O)CCN(c2cc(C3CC3)ncn2)C1 ZINC000095359393 349603210 /nfs/dbraw/zinc/60/32/10/349603210.db2.gz CORKWKOQYDXOME-CQSZACIVSA-N 1 0 262.357 0.857 50 0 CCAARO O=C(NCCOCCO)c1ccc([C@H]2CCC[NH2+]C2)cc1 ZINC000095371587 349603982 /nfs/dbraw/zinc/60/39/82/349603982.db2.gz DEOZZCBNWXDFED-HNNXBMFYSA-N 1 0 292.379 0.892 50 0 CCAARO CCCc1nnc(NC2CC[NH+](CCO)CC2)o1 ZINC000095373240 349604158 /nfs/dbraw/zinc/60/41/58/349604158.db2.gz CMKYZFISKKORKX-UHFFFAOYSA-N 1 0 254.334 0.891 50 0 CCAARO CCc1cnc(N)nc1N1CC[C@](O)(C[NH+](C)C)C1 ZINC000095387349 349606511 /nfs/dbraw/zinc/60/65/11/349606511.db2.gz HHCCGRQBFSZREO-ZDUSSCGKSA-N 1 0 265.361 0.124 50 0 CCAARO Cc1nc(C)c(C)c(N2CC[NH+]([C@@H](C)CO)CC2)n1 ZINC000096474574 349618919 /nfs/dbraw/zinc/61/89/19/349618919.db2.gz HWAQZEXIKXKLTD-JTQLQIEISA-N 1 0 264.373 0.905 50 0 CCAARO Cc1n[nH]cc1C[NH2+]C[C@H]([C@H]1CCOC1)N1CCOCC1 ZINC000097159504 349629532 /nfs/dbraw/zinc/62/95/32/349629532.db2.gz WQIFYWIFRIPBRH-DZGCQCFKSA-N 1 0 294.399 0.545 50 0 CCAARO Cn1c(N)c(C[N@@H+]2CCc3ccccc3C2)c(=O)[nH]c1=O ZINC000097166262 349631262 /nfs/dbraw/zinc/63/12/62/349631262.db2.gz GQHPANFJGPRSLF-UHFFFAOYSA-N 1 0 286.335 0.214 50 0 CCAARO CCOc1cccc(N2CCN(C(=O)[C@H](C)[NH3+])CC2)n1 ZINC000097234180 349635754 /nfs/dbraw/zinc/63/57/54/349635754.db2.gz XXMJLBKYFSVKPX-NSHDSACASA-N 1 0 278.356 0.476 50 0 CCAARO [NH3+]CCNS(=O)(=O)c1ccc(F)c(Br)c1 ZINC000097229262 349636093 /nfs/dbraw/zinc/63/60/93/349636093.db2.gz GAZURUSONPJGHR-UHFFFAOYSA-N 1 0 297.149 0.825 50 0 CCAARO O=C(NCCOCc1ccc(Cl)cc1)[C@@H]1C[NH2+]CCO1 ZINC000097360173 349638909 /nfs/dbraw/zinc/63/89/09/349638909.db2.gz OGSVRKHUVLNBBF-ZDUSSCGKSA-N 1 0 298.770 0.961 50 0 CCAARO CC(C)[N@@H+]1CCN(C(=O)c2cc(CO)ccn2)C[C@H](O)C1 ZINC000097619130 349644453 /nfs/dbraw/zinc/64/44/53/349644453.db2.gz NNQNYLRFEHNYOQ-CYBMUJFWSA-N 1 0 293.367 0.101 50 0 CCAARO CC[N@@H+]1CCCC[C@@H]1C(=O)NCCc1c[nH]cn1 ZINC000097610267 349644581 /nfs/dbraw/zinc/64/45/81/349644581.db2.gz SZDZKMIJISFIFR-GFCCVEGCSA-N 1 0 250.346 0.943 50 0 CCAARO C[NH2+]CCCNC(=O)CCn1c(C)cccc1=O ZINC000097594859 349644847 /nfs/dbraw/zinc/64/48/47/349644847.db2.gz KCJWMCRLSIDEKV-UHFFFAOYSA-N 1 0 251.330 0.273 50 0 CCAARO C[C@@H]1C(=O)NCCN1C(=O)C[C@@H]([NH3+])c1ccccc1 ZINC000104136674 349708943 /nfs/dbraw/zinc/70/89/43/349708943.db2.gz DODBYKOKOIJMOJ-ZYHUDNBSSA-N 1 0 261.325 0.423 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@@H]2C[N@H+](C)C[C@@H]2C)cc1 ZINC000107142680 349736063 /nfs/dbraw/zinc/73/60/63/349736063.db2.gz HIYKZRVWISFJLU-GXFFZTMASA-N 1 0 284.381 0.924 50 0 CCAARO CCc1n[nH]c(=S)n1CCNC(=O)C[N@H+](C)C(C)C ZINC000096440897 529698251 /nfs/dbraw/zinc/69/82/51/529698251.db2.gz ZCQGRABUAKJDMO-UHFFFAOYSA-N 1 0 285.417 0.959 50 0 CCAARO CN(CCN1CCCC1=O)C(=O)[C@@H]1CCC[C@H]1[NH3+] ZINC000237134940 282448194 /nfs/dbraw/zinc/44/81/94/282448194.db2.gz UKHJXKIWASVPMP-GHMZBOCLSA-N 1 0 253.346 0.195 50 0 CCAARO CN(CCN1CCCC1=O)C(=O)[C@@H]1CCC[C@@H]1[NH3+] ZINC000237134878 282448360 /nfs/dbraw/zinc/44/83/60/282448360.db2.gz UKHJXKIWASVPMP-MNOVXSKESA-N 1 0 253.346 0.195 50 0 CCAARO C[NH2+]CCCCNC(=O)CCn1c(C)cccc1=O ZINC000097696142 185653477 /nfs/dbraw/zinc/65/34/77/185653477.db2.gz TYWOEOMIABWDGH-UHFFFAOYSA-N 1 0 265.357 0.663 50 0 CCAARO Cc1cccc(OC[C@H](O)C[NH+]2CCC(C(N)=O)CC2)c1 ZINC000002660995 347970385 /nfs/dbraw/zinc/97/03/85/347970385.db2.gz NGZMKLSESVNSAB-CQSZACIVSA-N 1 0 292.379 0.932 50 0 CCAARO CC[C@H](O)C[NH+]1CCN(c2ccnc3c2cnn3C)CC1 ZINC000253430085 352535940 /nfs/dbraw/zinc/53/59/40/352535940.db2.gz VNOGWRGZIPQRAQ-LBPRGKRZSA-N 1 0 289.383 0.861 50 0 CCAARO C[NH2+]C[C@@H](O)CN1CCN(c2ccccc2OC)CC1 ZINC000000227553 347942413 /nfs/dbraw/zinc/94/24/13/347942413.db2.gz AJBTULAKPQTSBZ-CYBMUJFWSA-N 1 0 279.384 0.398 50 0 CCAARO O=S1(=O)C[C@H](O)[C@@H]([NH2+]CCc2cccs2)C1 ZINC000013719144 348030097 /nfs/dbraw/zinc/03/00/97/348030097.db2.gz AMVCUCKWSHWMRJ-UWVGGRQHSA-N 1 0 261.368 0.038 50 0 CCAARO Nc1nonc1C(=O)NCC[NH2+]C/C=C/c1ccccc1 ZINC000004488608 347995116 /nfs/dbraw/zinc/99/51/16/347995116.db2.gz XYTLSWXOXUYYOQ-QPJJXVBHSA-N 1 0 287.323 0.685 50 0 CCAARO O=c1cc(C[NH+]2CCC(O)CC2)nc2ccccn12 ZINC000012945365 348024035 /nfs/dbraw/zinc/02/40/35/348024035.db2.gz PZANSHHFDXGJDZ-UHFFFAOYSA-N 1 0 259.309 0.651 50 0 CCAARO C[C@H]([NH2+]C[C@@H](O)CO)c1ccc(-n2ccnc2)cc1 ZINC000003422583 347983124 /nfs/dbraw/zinc/98/31/24/347983124.db2.gz IHVXEPXXCRHSJX-SMDDNHRTSA-N 1 0 261.325 0.876 50 0 CCAARO COc1ccc(OC)c(NC(=O)CN2CC[NH2+]CC2)c1 ZINC000019797588 348070156 /nfs/dbraw/zinc/07/01/56/348070156.db2.gz ZYCUBWMKDGXUFK-UHFFFAOYSA-N 1 0 279.340 0.548 50 0 CCAARO [NH3+][C@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 ZINC000019874290 348072875 /nfs/dbraw/zinc/07/28/75/348072875.db2.gz GNKKYNJRNPWQGM-LBPRGKRZSA-N 1 0 254.355 0.940 50 0 CCAARO COc1ccc([C@@H]([NH3+])CC(=O)N2CCOCC2)cc1O ZINC000019927135 348073657 /nfs/dbraw/zinc/07/36/57/348073657.db2.gz AYQQYZIEEBIUPD-NSHDSACASA-N 1 0 280.324 0.650 50 0 CCAARO COc1ccc([C@H]([NH3+])CC(=O)N2CCOCC2)cc1O ZINC000019927138 348073959 /nfs/dbraw/zinc/07/39/59/348073959.db2.gz AYQQYZIEEBIUPD-LLVKDONJSA-N 1 0 280.324 0.650 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)Nc1ccnc(Cl)c1 ZINC000013719761 348030317 /nfs/dbraw/zinc/03/03/17/348030317.db2.gz QYNIIOLVSWKWSB-UHFFFAOYSA-N 1 0 284.747 0.741 50 0 CCAARO COC(=O)c1sccc1NC(=O)C(=O)NCC[NH+](C)C ZINC000013728119 348030702 /nfs/dbraw/zinc/03/07/02/348030702.db2.gz PAEQTNBGCIXWOV-UHFFFAOYSA-N 1 0 299.352 0.151 50 0 CCAARO C[NH+]1CCN(CCC(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000019361416 348059859 /nfs/dbraw/zinc/05/98/59/348059859.db2.gz UNBSCAJISLJXRQ-UHFFFAOYSA-N 1 0 291.351 0.991 50 0 CCAARO OCCN1CC[NH+](C[C@H](O)COCc2ccccc2)CC1 ZINC000019419242 348062010 /nfs/dbraw/zinc/06/20/10/348062010.db2.gz QZBVIGCIUHSXKF-INIZCTEOSA-N 1 0 294.395 0.174 50 0 CCAARO NC(=O)c1ccc(C[NH+]2CCC(C(N)=O)CC2)cc1 ZINC000032850910 348140561 /nfs/dbraw/zinc/14/05/61/348140561.db2.gz FWUAMLJDBHXLQX-UHFFFAOYSA-N 1 0 261.325 0.483 50 0 CCAARO OCC[NH+]1CCN(CCOc2ccccc2F)CC1 ZINC000033359701 348145779 /nfs/dbraw/zinc/14/57/79/348145779.db2.gz ZPPCLAVLIQPTDN-UHFFFAOYSA-N 1 0 268.332 0.814 50 0 CCAARO Cc1n[nH]cc1C[NH2+]C1CCN(S(C)(=O)=O)CC1 ZINC000036901779 348173776 /nfs/dbraw/zinc/17/37/76/348173776.db2.gz JRILRNCBEDATNE-UHFFFAOYSA-N 1 0 272.374 0.232 50 0 CCAARO COc1ccc(C(=O)N2CC[NH2+]CC2)c(OC)c1OC ZINC000032126558 348130992 /nfs/dbraw/zinc/13/09/92/348130992.db2.gz RSGDCVBOCSMOCN-UHFFFAOYSA-N 1 0 280.324 0.758 50 0 CCAARO Cc1ccc(OC[C@H](O)C[NH2+][C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032182918 348131169 /nfs/dbraw/zinc/13/11/69/348131169.db2.gz GXVWOICYUVXLAR-CHWSQXEVSA-N 1 0 299.392 0.511 50 0 CCAARO CCOCc1ccccc1CNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037762379 348202267 /nfs/dbraw/zinc/20/22/67/348202267.db2.gz CVZKJTINMZFVEU-UONOGXRCSA-N 1 0 278.352 0.562 50 0 CCAARO [NH3+]C[C@@H]1CN(S(=O)(=O)c2cccc(F)c2)CCO1 ZINC000041161941 348249418 /nfs/dbraw/zinc/24/94/18/348249418.db2.gz VJZSJLCBXVDMPA-SNVBAGLBSA-N 1 0 274.317 0.174 50 0 CCAARO C[C@@H](C(=O)NCC[N@@H+]1CCC[C@H](O)C1)n1ccnc1 ZINC000043119839 348305395 /nfs/dbraw/zinc/30/53/95/348305395.db2.gz SSSMBMSYVPSPKA-RYUDHWBXSA-N 1 0 266.345 0.017 50 0 CCAARO [NH3+]C[C@@H]1CCN(S(=O)(=O)c2ccc(F)c(F)c2)C1 ZINC000050246468 348471948 /nfs/dbraw/zinc/47/19/48/348471948.db2.gz FTNUHLJKQITAEI-QMMMGPOBSA-N 1 0 276.308 0.934 50 0 CCAARO O=C([C@@H]1COCCO1)N1CCC[C@@H]1C1CC[NH2+]CC1 ZINC000055298508 348575097 /nfs/dbraw/zinc/57/50/97/348575097.db2.gz YCOIFKMRQVEGBO-OLZOCXBDSA-N 1 0 268.357 0.392 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)[C@]2(C)CC[NH2+]C2)C1 ZINC000062895700 348672049 /nfs/dbraw/zinc/67/20/49/348672049.db2.gz USJLXTIMYHEDAE-WCQYABFASA-N 1 0 253.346 0.113 50 0 CCAARO CNC(=O)NC(=O)C[N@@H+]1CC[C@@H](c2ccc(OC)cc2)C1 ZINC000058179848 348622675 /nfs/dbraw/zinc/62/26/75/348622675.db2.gz FFVXYQXSIJETLR-GFCCVEGCSA-N 1 0 291.351 0.940 50 0 CCAARO C[C@@H](C(=O)N1CCOCC1)[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000058264322 348623955 /nfs/dbraw/zinc/62/39/55/348623955.db2.gz SRMAZQSKUZSMSP-LBPRGKRZSA-N 1 0 292.383 0.836 50 0 CCAARO O=C1OCCN1CCN1CCN(c2nccs2)CC1 ZINC000058406937 348626828 /nfs/dbraw/zinc/62/68/28/348626828.db2.gz XDKOXLNPNFDGPG-UHFFFAOYSA-N 1 0 282.369 0.717 50 0 CCAARO CC[NH+](CC)CC(=O)N1CCC2(CC1)OCCO2 ZINC000059385866 348638168 /nfs/dbraw/zinc/63/81/68/348638168.db2.gz BNNVEBQFEGHADU-UHFFFAOYSA-N 1 0 256.346 0.694 50 0 CCAARO CCCS(=O)(=O)N1CCC[N@H+](CCCOC)CC1 ZINC000060357999 348642236 /nfs/dbraw/zinc/64/22/36/348642236.db2.gz VUMGAJDXNAHPSC-UHFFFAOYSA-N 1 0 278.418 0.770 50 0 CCAARO CC[N@H+](C)CCNC(=O)[C@@H]1CC(=O)N(CC2CC2)C1 ZINC000065403871 348713701 /nfs/dbraw/zinc/71/37/01/348713701.db2.gz WSRDMQXKVBLEMF-GFCCVEGCSA-N 1 0 267.373 0.313 50 0 CCAARO CCOc1ncccc1C(=O)N1C[C@H]([NH+](C)C)C[C@H]1CO ZINC000065407218 348714343 /nfs/dbraw/zinc/71/43/43/348714343.db2.gz JOSWDZPLGRFIJI-NEPJUHHUSA-N 1 0 293.367 0.617 50 0 CCAARO O=S(=O)(CC[NH2+]Cc1ccncc1)N1CCCC1 ZINC000064038002 348695692 /nfs/dbraw/zinc/69/56/92/348695692.db2.gz BXVDZEPKPSKWRN-UHFFFAOYSA-N 1 0 269.370 0.597 50 0 CCAARO NC(=O)COc1cccc(C[N@@H+]2CCCC[C@H]2CO)c1 ZINC000063994386 348695894 /nfs/dbraw/zinc/69/58/94/348695894.db2.gz SZGLYAUVNXXMRW-ZDUSSCGKSA-N 1 0 278.352 0.898 50 0 CCAARO CCOc1ccc(CN2C[C@H]([NH3+])C[C@H]2C(=O)NC)cn1 ZINC000067588626 348777949 /nfs/dbraw/zinc/77/79/49/348777949.db2.gz FQERVKOCLZGGMZ-NEPJUHHUSA-N 1 0 278.356 0.128 50 0 CCAARO CN1CC[N@@H+]2C[C@@H](NC(=O)c3ccnc(Cl)c3)C[C@H]2C1 ZINC000067712835 348782624 /nfs/dbraw/zinc/78/26/24/348782624.db2.gz UUMXWOXHZPEITQ-RYUDHWBXSA-N 1 0 294.786 0.853 50 0 CCAARO Cc1nc(C2CC[NH2+]CC2)cc(N2CC[C@H](O)C2)n1 ZINC000067741105 348783037 /nfs/dbraw/zinc/78/30/37/348783037.db2.gz HNFMMSPHYLXPDT-LBPRGKRZSA-N 1 0 262.357 0.823 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1ccc(NC(C)=O)cc1 ZINC000067833628 348786799 /nfs/dbraw/zinc/78/67/99/348786799.db2.gz CAOXJZVAAJKZST-OCCSQVGLSA-N 1 0 290.367 0.293 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1c[nH]c2ccccc12 ZINC000067894052 348789374 /nfs/dbraw/zinc/78/93/74/348789374.db2.gz XCGGXYSCJFPSMX-ZANVPECISA-N 1 0 286.335 0.456 50 0 CCAARO CS(=O)(=O)[C@H]1C[NH2+]CCN1Cc1ccccc1 ZINC000068577441 348817305 /nfs/dbraw/zinc/81/73/05/348817305.db2.gz GFVOHUXVSMRWIL-LBPRGKRZSA-N 1 0 254.355 0.463 50 0 CCAARO Cc1ccc(O)c(C[NH2+]C[C@@H]2CN(C)CCO2)n1 ZINC000069377673 348842569 /nfs/dbraw/zinc/84/25/69/348842569.db2.gz IOUZLCDOEXDFCT-LLVKDONJSA-N 1 0 251.330 0.516 50 0 CCAARO Cc1nc(CN2CCC[C@@H]([NH2+]Cc3nccn3C)C2)no1 ZINC000069588176 348853119 /nfs/dbraw/zinc/85/31/19/348853119.db2.gz YNZPTOGBQPWVET-GFCCVEGCSA-N 1 0 290.371 0.866 50 0 CCAARO O=C(C1CCOCC1)N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000069711184 348858954 /nfs/dbraw/zinc/85/89/54/348858954.db2.gz XJADBUUAJIQLGR-AWEZNQCLSA-N 1 0 296.411 0.984 50 0 CCAARO CS(=O)(=O)CC[NH2+][C@H]1CCCN(c2cccnn2)C1 ZINC000069815244 348862601 /nfs/dbraw/zinc/86/26/01/348862601.db2.gz MRWBSBLSEGRLBQ-NSHDSACASA-N 1 0 284.385 0.080 50 0 CCAARO Cc1cc(NC(=O)CCN2CC[NH+](C[C@@H](C)O)CC2)no1 ZINC000069842378 348863134 /nfs/dbraw/zinc/86/31/34/348863134.db2.gz KVCXNRSTKTZIEC-LLVKDONJSA-N 1 0 296.371 0.310 50 0 CCAARO C[C@H](O)C[NH+]1CCC(CN(C)Cc2nccn2C)CC1 ZINC000069901474 348864963 /nfs/dbraw/zinc/86/49/63/348864963.db2.gz RMPNQOUNYMXTER-ZDUSSCGKSA-N 1 0 280.416 0.945 50 0 CCAARO CC(C)OCC(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069921796 348866250 /nfs/dbraw/zinc/86/62/50/348866250.db2.gz WYUIMPVVJBQWBX-CYBMUJFWSA-N 1 0 286.416 0.963 50 0 CCAARO CCOCCC(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069947372 348867271 /nfs/dbraw/zinc/86/72/71/348867271.db2.gz LGQQTJXQEYOKGE-CYBMUJFWSA-N 1 0 286.416 0.964 50 0 CCAARO O=C(CN1CCOC1=O)N1CCC2(CC[NH2+]CC2)CC1 ZINC000071771707 348910909 /nfs/dbraw/zinc/91/09/09/348910909.db2.gz LUZQYWJNTYPFBK-UHFFFAOYSA-N 1 0 281.356 0.431 50 0 CCAARO Cc1cc2n(n1)CCN(Cc1cc3n(n1)CCC[NH2+]C3)C2 ZINC000072138708 348915939 /nfs/dbraw/zinc/91/59/39/348915939.db2.gz QVTZURBNPPZVRL-UHFFFAOYSA-N 1 0 286.383 0.897 50 0 CCAARO Cc1cnn(CC[NH2+]C[C@@H](O)CN2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000072253947 348917179 /nfs/dbraw/zinc/91/71/79/348917179.db2.gz VXPVSZPXTQKVFL-QLFBSQMISA-N 1 0 296.415 0.251 50 0 CCAARO CC[NH+]1CCC(CCNC(=O)NCc2ncnn2C)CC1 ZINC000074714436 349000139 /nfs/dbraw/zinc/00/01/39/349000139.db2.gz BECATZGMFIGGMC-UHFFFAOYSA-N 1 0 294.403 0.736 50 0 CCAARO Cc1cc(NC(=O)C[NH2+][C@H]2CCc3ncnn3C2)on1 ZINC000075603417 349040513 /nfs/dbraw/zinc/04/05/13/349040513.db2.gz NWXOSSNMDQTGGX-VIFPVBQESA-N 1 0 276.300 0.118 50 0 CCAARO C[C@H]([C@H](C)[NH2+]C[C@H](O)Cn1cccn1)n1cccn1 ZINC000075606686 349041749 /nfs/dbraw/zinc/04/17/49/349041749.db2.gz MGBBMEWKIUOFDB-XQQFMLRXSA-N 1 0 263.345 0.680 50 0 CCAARO C[N@H+](CCc1nnnn1-c1ccccc1)CC(C)(C)O ZINC000075745914 349049662 /nfs/dbraw/zinc/04/96/62/349049662.db2.gz GDRBUVPOLBRMKZ-UHFFFAOYSA-N 1 0 275.356 0.908 50 0 CCAARO Cc1cnn(CCCN2C(=O)NC3(CC[NH2+]CC3)C2=O)c1 ZINC000077438710 349109300 /nfs/dbraw/zinc/10/93/00/349109300.db2.gz GCSBXJPVAWYKAH-UHFFFAOYSA-N 1 0 291.355 0.256 50 0 CCAARO O=C(C1CCC1)N1CC[NH+]([C@H]2CCC[C@@H]2O)CC1 ZINC000078788307 349153306 /nfs/dbraw/zinc/15/33/06/349153306.db2.gz QUTRSVQTNBCZOS-STQMWFEESA-N 1 0 252.358 0.844 50 0 CCAARO CCCc1noc(CN2CC[NH+](C[C@@H](O)CC)CC2)n1 ZINC000084759057 349327475 /nfs/dbraw/zinc/32/74/75/349327475.db2.gz LVBFZMHGVVHUSP-LBPRGKRZSA-N 1 0 282.388 0.911 50 0 CCAARO CC(C)Oc1ccccc1CNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000151036240 350490428 /nfs/dbraw/zinc/49/04/28/350490428.db2.gz PPIRPWOCNGFVSA-STQMWFEESA-N 1 0 278.352 0.813 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)[C@H](C)n1cncn1 ZINC000106557881 186127405 /nfs/dbraw/zinc/12/74/05/186127405.db2.gz BIKMOQOVCBNZLF-QWRGUYRKSA-N 1 0 251.334 0.440 50 0 CCAARO CC1(C)CCCN(C(=O)CN2CCNCC2=O)C1 ZINC000152128329 350519364 /nfs/dbraw/zinc/51/93/64/350519364.db2.gz SLLMJNOQBXUNDT-UHFFFAOYSA-N 1 0 253.346 0.067 50 0 CCAARO C[C@H]1CN(C(=O)c2cc(C(N)=O)cs2)C[C@H](C)[NH2+]1 ZINC000153946161 350569352 /nfs/dbraw/zinc/56/93/52/350569352.db2.gz KTECJNIICMGPLS-YUMQZZPRSA-N 1 0 267.354 0.669 50 0 CCAARO Cc1cc(C(=O)N2CC[NH2+][C@@H](C)C2)ccc1S(N)(=O)=O ZINC000155181670 350611947 /nfs/dbraw/zinc/61/19/47/350611947.db2.gz IDDIBRVMQZCUOE-JTQLQIEISA-N 1 0 297.380 0.076 50 0 CCAARO COc1cc(F)ccc1N1CCN(C(=O)[C@@H](C)[NH3+])CC1 ZINC000169020087 350835253 /nfs/dbraw/zinc/83/52/53/350835253.db2.gz ABCNFFCWSOPZSP-SNVBAGLBSA-N 1 0 281.331 0.830 50 0 CCAARO O=C(c1ccccn1)N1C[C@@H](CO)C2(C1)CC[NH2+]CC2 ZINC000169783579 350839673 /nfs/dbraw/zinc/83/96/73/350839673.db2.gz IQHCAFUGOVQQBM-LBPRGKRZSA-N 1 0 275.352 0.516 50 0 CCAARO C[C@H](C[NH3+])N(C)S(=O)(=O)Cc1ccc(Cl)nc1 ZINC000170684809 350852431 /nfs/dbraw/zinc/85/24/31/350852431.db2.gz LTEJLEWBZFEAIP-MRVPVSSYSA-N 1 0 277.777 0.844 50 0 CCAARO COCCCNC(=O)N[C@H]1C[C@H](C)[N@@H+](C2CC2)C1 ZINC000176483850 351176465 /nfs/dbraw/zinc/17/64/65/351176465.db2.gz YLKQREVUDCHEPB-QWRGUYRKSA-N 1 0 255.362 0.947 50 0 CCAARO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C[C@@H]2CCC=CO2)CC1 ZINC000194043979 351853042 /nfs/dbraw/zinc/85/30/42/351853042.db2.gz UTTGSEWWVPDYPQ-LSDHHAIUSA-N 1 0 293.411 0.918 50 0 CCAARO CCc1nn(C)c(CC)c1S(=O)(=O)N(C)[C@@H](C)C[NH3+] ZINC000195555266 351918935 /nfs/dbraw/zinc/91/89/35/351918935.db2.gz RSQBHZDLJIACEQ-VIFPVBQESA-N 1 0 288.417 0.513 50 0 CCAARO Cn1cncc1CN1CCC[C@@H](CS(C)(=O)=O)C1 ZINC000215127097 351934122 /nfs/dbraw/zinc/93/41/22/351934122.db2.gz HGAMUXDDAKJTPH-LLVKDONJSA-N 1 0 271.386 0.677 50 0 CCAARO CC[C@@H]1C(=O)NCCN1C(=O)[C@H]1CCC[C@@H]([NH3+])C1 ZINC000216432908 351942431 /nfs/dbraw/zinc/94/24/31/351942431.db2.gz FBJCMJYRLBRDKD-HBNTYKKESA-N 1 0 253.346 0.241 50 0 CCAARO Cc1noc(C)c1C(=O)N1CCC([N@@H+]2CC[C@@H](O)C2)CC1 ZINC000225627059 352010011 /nfs/dbraw/zinc/01/00/11/352010011.db2.gz NZPMDSNAHHMDQZ-CYBMUJFWSA-N 1 0 293.367 0.963 50 0 CCAARO [NH3+]C1CC(c2cc(NCCc3noc(CO)n3)ncn2)C1 ZINC000220238890 351971190 /nfs/dbraw/zinc/97/11/90/351971190.db2.gz NRMJFMPQTQWZNA-UHFFFAOYSA-N 1 0 290.327 0.211 50 0 CCAARO CSCCC[N@@H+]1CCn2nc([C@@H](O)CO)cc2C1 ZINC000220159059 351971613 /nfs/dbraw/zinc/97/16/13/351971613.db2.gz STCKJQBCFUDLRA-LBPRGKRZSA-N 1 0 271.386 0.478 50 0 CCAARO C[NH+](C)CCO[C@H]1CCOC[C@H]1NC(=O)c1ccco1 ZINC000220462724 351973585 /nfs/dbraw/zinc/97/35/85/351973585.db2.gz ODAKRTWWADTSAD-NEPJUHHUSA-N 1 0 282.340 0.745 50 0 CCAARO CO[C@H](C[NH3+])C(=O)NCCc1c[nH]c2ccccc12 ZINC000227375889 352049731 /nfs/dbraw/zinc/04/97/31/352049731.db2.gz GVSZFAKYGGCDJP-CYBMUJFWSA-N 1 0 261.325 0.800 50 0 CCAARO C[NH+](C)C[C@H]1CN(C[C@@H](O)c2ccccc2)CCO1 ZINC000229517614 352091350 /nfs/dbraw/zinc/09/13/50/352091350.db2.gz GFIJNCFLJXUSBM-LSDHHAIUSA-N 1 0 264.369 0.982 50 0 CCAARO C[C@H](O)C[NH+]1CCC(CN[C@@H]2C[C@@H](C)OC2=O)CC1 ZINC000229446761 352091707 /nfs/dbraw/zinc/09/17/07/352091707.db2.gz HWLQYKXTLMQJCE-DMDPSCGWSA-N 1 0 270.373 0.373 50 0 CCAARO COC(=O)CNC(=O)CC[N@@H+]1CCO[C@@H]2CCCC[C@H]21 ZINC000230208223 352107683 /nfs/dbraw/zinc/10/76/83/352107683.db2.gz LUHLDCGYGQPPIW-VXGBXAGGSA-N 1 0 284.356 0.309 50 0 CCAARO C[C@@H]1CCCN(C(=O)CCN2CCCC2=O)[C@@H]1C[NH3+] ZINC000237489110 352267914 /nfs/dbraw/zinc/26/79/14/352267914.db2.gz SKSPVWCFIIHFQZ-VXGBXAGGSA-N 1 0 267.373 0.585 50 0 CCAARO COC(=O)CCN1CC[N@H+](C[C@H]2CCOC2)[C@@H](C)C1 ZINC000245339482 352317431 /nfs/dbraw/zinc/31/74/31/352317431.db2.gz TWUUHTOGWAECIB-QWHCGFSZSA-N 1 0 270.373 0.592 50 0 CCAARO Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CC[C@H]([NH3+])C1 ZINC000237725400 352280631 /nfs/dbraw/zinc/28/06/31/352280631.db2.gz DTMYNYFIFMXLQX-NWALNABHSA-N 1 0 268.748 0.955 50 0 CCAARO Cc1nc(C[C@@H]2CCCN(C(=O)[C@H]3CC[NH2+]C3)C2)no1 ZINC000237773022 352282609 /nfs/dbraw/zinc/28/26/09/352282609.db2.gz CCZQRFZKDRSXOG-RYUDHWBXSA-N 1 0 278.356 0.769 50 0 CCAARO C[C@@H](CCC(=O)NCCc1cnccn1)[NH+]1CCOCC1 ZINC000240824895 352305079 /nfs/dbraw/zinc/30/50/79/352305079.db2.gz QLRPKVNZFGZSBB-ZDUSSCGKSA-N 1 0 292.383 0.636 50 0 CCAARO Cc1cnn(CC(=O)NCCCOC2CC[NH+](C)CC2)c1 ZINC000244594199 352309972 /nfs/dbraw/zinc/30/99/72/352309972.db2.gz DIBPWMYMAYAQEP-UHFFFAOYSA-N 1 0 294.399 0.809 50 0 CCAARO CCOCCOc1cccc(C(=O)N[C@@H]2C[NH2+]C[C@H]2O)c1 ZINC000244873232 352314427 /nfs/dbraw/zinc/31/44/27/352314427.db2.gz WMHPFVGSRHTKJM-ZIAGYGMSSA-N 1 0 294.351 0.164 50 0 CCAARO C[C@@H]([NH2+][C@@H](C)C(=O)NC[C@H]1CCCO1)[C@H]1CCCO1 ZINC000248631816 352449767 /nfs/dbraw/zinc/44/97/67/352449767.db2.gz WREPBUMOGXSXML-YVECIDJPSA-N 1 0 270.373 0.827 50 0 CCAARO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C[C@H]2CCC=CO2)CC1 ZINC000249040621 352474186 /nfs/dbraw/zinc/47/41/86/352474186.db2.gz UTTGSEWWVPDYPQ-CABCVRRESA-N 1 0 293.411 0.918 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)Cc2cccnc2)C[C@H]1CO ZINC000257181741 352548752 /nfs/dbraw/zinc/54/87/52/352548752.db2.gz FXBNZMOTRSMVQV-QWHCGFSZSA-N 1 0 263.341 0.005 50 0 CCAARO COCCn1cnnc1CN(C)C[C@H]1CCC[N@@H+]1C ZINC000252488297 352516906 /nfs/dbraw/zinc/51/69/06/352516906.db2.gz IORKNGMVJJRMMN-GFCCVEGCSA-N 1 0 267.377 0.451 50 0 CCAARO C[C@H](C[NH+]1CCOCC1)C(=O)NCCc1cscn1 ZINC000252502627 352518385 /nfs/dbraw/zinc/51/83/85/352518385.db2.gz URXWAZTWGUCDKW-LLVKDONJSA-N 1 0 283.397 0.770 50 0 CCAARO CN(C)C(=O)CN1CCC[N@@H+]([C@H]2CCCC[C@@H]2O)CC1 ZINC000252513331 352518469 /nfs/dbraw/zinc/51/84/69/352518469.db2.gz YLPBSVYDGHYPQG-KBPBESRZSA-N 1 0 283.416 0.386 50 0 CCAARO CNC(=O)[C@@H]1C[N@H+](Cc2ccco2)C[C@H]1COC ZINC000257194077 352551242 /nfs/dbraw/zinc/55/12/42/352551242.db2.gz SMFQIJJCPUPEDL-CMPLNLGQSA-N 1 0 252.314 0.720 50 0 CCAARO Cc1nncn1CCNC(=O)[C@H](C)[NH+]1[C@H](C)CC[C@H]1C ZINC000253369424 352530817 /nfs/dbraw/zinc/53/08/17/352530817.db2.gz CIJWYSBCZMTCIP-UTUOFQBUSA-N 1 0 279.388 0.964 50 0 CCAARO Cc1c[nH]c(CN(C)Cc2nnc([C@H]3C[C@@H]([NH3+])C3)n2C)n1 ZINC000253378405 352531661 /nfs/dbraw/zinc/53/16/61/352531661.db2.gz CNJWMRPVMKWPMQ-PHIMTYICSA-N 1 0 289.387 0.683 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@@H+]1CCC[C@H]1Cn1cccn1 ZINC000257365346 352553674 /nfs/dbraw/zinc/55/36/74/352553674.db2.gz NOCFNDYHVQQPLM-UONOGXRCSA-N 1 0 275.356 0.605 50 0 CCAARO CC(C)(CC(=O)N[C@@H]1C[NH2+]C[C@H]1O)c1ccccc1 ZINC000299763138 354048670 /nfs/dbraw/zinc/04/86/70/354048670.db2.gz GWLVGLGFYBPNQZ-CHWSQXEVSA-N 1 0 262.353 0.803 50 0 CCAARO Cn1nccc1C[NH2+][C@@H](CO)C[C@H](O)C(C)(C)C ZINC000330032196 354287130 /nfs/dbraw/zinc/28/71/30/354287130.db2.gz JJKRRCREVFBYDL-PWSUYJOCSA-N 1 0 255.362 0.668 50 0 CCAARO CC[N@@H+]1CCCN(C(=O)C(=O)c2cccn2C)CC1 ZINC000336093385 355090415 /nfs/dbraw/zinc/09/04/15/355090415.db2.gz CBFUFYWKCJVMNN-UHFFFAOYSA-N 1 0 263.341 0.762 50 0 CCAARO C[C@H]1C[C@@H]([NH2+]C2CCN(CC(N)=O)CC2)CN1C1CC1 ZINC000095967230 291082906 /nfs/dbraw/zinc/08/29/06/291082906.db2.gz XWIBKYSKSZGUIF-WCQYABFASA-N 1 0 280.416 0.151 50 0 CCAARO CNC(=O)CC[N@@H+]1CCO[C@@H]2CC[C@@H](OC)C[C@@H]21 ZINC000096484552 283305644 /nfs/dbraw/zinc/30/56/44/283305644.db2.gz WBFWSECKUOYFCO-GRYCIOLGSA-N 1 0 256.346 0.391 50 0 CCAARO CCn1nccc1C(=O)N1C[C@H](CO)C2(C1)CC[NH2+]CC2 ZINC000409420101 358110871 /nfs/dbraw/zinc/11/08/71/358110871.db2.gz SNINVWDUKUAJEB-GFCCVEGCSA-N 1 0 292.383 0.337 50 0 CCAARO COc1ncc(C(=O)N(C)[C@@H]2CC[N@H+](C)C2)cn1 ZINC000426493207 358217654 /nfs/dbraw/zinc/21/76/54/358217654.db2.gz OYYMXOGPMFTWPV-SNVBAGLBSA-N 1 0 250.302 0.261 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CCc1ccncc1 ZINC000584893218 359232797 /nfs/dbraw/zinc/23/27/97/359232797.db2.gz LIUXXYCXOLSTRJ-KBPBESRZSA-N 1 0 277.368 0.850 50 0 CCAARO O=C(c1cncc(O)c1)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000584894350 359234536 /nfs/dbraw/zinc/23/45/36/359234536.db2.gz XPZJUZJQZKUJAU-KBPBESRZSA-N 1 0 291.351 0.458 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)CCCn1cncn1 ZINC000584895248 359236020 /nfs/dbraw/zinc/23/60/20/359236020.db2.gz GNWLQMBGEOGEBJ-STQMWFEESA-N 1 0 295.387 0.282 50 0 CCAARO CN1CC[C@@H](NC(=O)C[NH+]2CCCCCCC2)C1=O ZINC000584896209 359236878 /nfs/dbraw/zinc/23/68/78/359236878.db2.gz QBSAEQQOJMMMGE-GFCCVEGCSA-N 1 0 267.373 0.599 50 0 CCAARO C[N@@H+]1CCOC[C@H](Cn2cnc3ccncc3c2=O)C1 ZINC000584899364 359239538 /nfs/dbraw/zinc/23/95/38/359239538.db2.gz QIQGXOKYYWCATA-NSHDSACASA-N 1 0 274.324 0.370 50 0 CCAARO Cc1nonc1C[NH2+]C1CCN(C(=O)[C@H]2CCCO2)CC1 ZINC000584901506 359241717 /nfs/dbraw/zinc/24/17/17/359241717.db2.gz AAOVIVYPVIAMRM-CYBMUJFWSA-N 1 0 294.355 0.638 50 0 CCAARO O=C(N1CCOCC1)N1CCC([NH2+][C@@H]2CCSC2)CC1 ZINC000584902644 359242713 /nfs/dbraw/zinc/24/27/13/359242713.db2.gz SVQBADHZKXIOSN-CYBMUJFWSA-N 1 0 299.440 0.998 50 0 CCAARO O=C(C[C@@H]1CCOC1)N1CCC([NH+]2CCOCC2)CC1 ZINC000584884920 359223472 /nfs/dbraw/zinc/22/34/72/359223472.db2.gz VPXDQQBJBDZHHB-ZDUSSCGKSA-N 1 0 282.384 0.736 50 0 CCAARO COC(=O)N[C@H](C)C(=O)N1CCC([NH+]2CCOCC2)CC1 ZINC000584885074 359223782 /nfs/dbraw/zinc/22/37/82/359223782.db2.gz OAEKYATYHJIUQK-LLVKDONJSA-N 1 0 299.371 0.054 50 0 CCAARO C[NH+](C)CC1(O)CCN(C(=O)C[C@@H]2CCOC2)CC1 ZINC000584886019 359224946 /nfs/dbraw/zinc/22/49/46/359224946.db2.gz OIYNRXLKOIBRRF-LBPRGKRZSA-N 1 0 270.373 0.328 50 0 CCAARO O=C(CN1CC(=O)NC1=O)N1CC[C@H]([NH+]2CCCCC2)C1 ZINC000329494103 202360139 /nfs/dbraw/zinc/36/01/39/202360139.db2.gz WSDGLPCWQQBRGT-NSHDSACASA-N 1 0 294.355 0.465 50 0 CCAARO Cc1nn(CCNC(=O)C[C@H]2CC[NH2+]C2)c(C)c1C ZINC000299796843 200878730 /nfs/dbraw/zinc/87/87/30/200878730.db2.gz QZGXKCYIJFNGRN-CYBMUJFWSA-N 1 0 264.373 0.924 50 0 CCAARO C[NH+](C)CCCNC(=O)c1ccnc(O[C@@H]2CCOC2)c1 ZINC000184736211 189394009 /nfs/dbraw/zinc/39/40/09/189394009.db2.gz YUEKXCXAXPSLBO-CYBMUJFWSA-N 1 0 293.367 0.931 50 0 CCAARO CC[C@@]1(O)CCC[N@H+](CCCS(=O)(=O)N(C)C)C1 ZINC000640032648 376202246 /nfs/dbraw/zinc/20/22/46/376202246.db2.gz KBGVANJYYMZLFH-GFCCVEGCSA-N 1 0 278.418 0.505 50 0 CCAARO Cc1noc(CN2CCN(C(=O)[C@@H]3CCC[C@@H]3[NH3+])CC2)n1 ZINC000237688978 189887231 /nfs/dbraw/zinc/88/72/31/189887231.db2.gz QUFZQXGOCIOBQS-NEPJUHHUSA-N 1 0 293.371 0.150 50 0 CCAARO C[C@@H]1CN(C(=O)Cc2ccc3c[nH]nc3c2)C[C@H]1[NH3+] ZINC000333304540 205202651 /nfs/dbraw/zinc/20/26/51/205202651.db2.gz QPQAPMJAMHTETN-BXKDBHETSA-N 1 0 258.325 0.911 50 0 CCAARO CN(c1ccc(C(=O)N[C@H]2CC[NH2+]C2)cc1)S(C)(=O)=O ZINC000244633292 189908168 /nfs/dbraw/zinc/90/81/68/189908168.db2.gz GANUGJIKXWMSGQ-NSHDSACASA-N 1 0 297.380 0.174 50 0 CCAARO CSCC(=O)N[C@@H]([C@H]1C[C@@H](O)C1)C1CC[NH2+]CC1 ZINC000244691675 189909242 /nfs/dbraw/zinc/90/92/42/189909242.db2.gz JHBOJBPQYGYTEO-NTZNESFSSA-N 1 0 272.414 0.605 50 0 CCAARO Nn1cn[n+](CC(=O)c2ccccc2Br)c1 ZINC000002586879 169814668 /nfs/dbraw/zinc/81/46/68/169814668.db2.gz JRILALYJQFCSDW-UHFFFAOYSA-N 1 0 282.121 0.530 50 0 CCAARO O=C1NC(=O)[C@@](c2ccccn2)(C2CC[NH2+]CC2)N1 ZINC000067689094 296358101 /nfs/dbraw/zinc/35/81/01/296358101.db2.gz GXGAGRCWOWLKNE-ZDUSSCGKSA-N 1 0 260.297 0.116 50 0 CCAARO COCCS(=O)(=O)N[C@@H](C)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000108106786 285122863 /nfs/dbraw/zinc/12/28/63/285122863.db2.gz YQHZOOOMAKKVJJ-XQQFMLRXSA-N 1 0 292.445 0.919 50 0 CCAARO O=C(N[C@@H](CO)C[NH+]1CCCCC1)c1ccncc1 ZINC000288503422 197096166 /nfs/dbraw/zinc/09/61/66/197096166.db2.gz MPECSDOLLZUGKG-CYBMUJFWSA-N 1 0 263.341 0.658 50 0 CCAARO Cc1cc(F)ccc1S(=O)(=O)N1CC[C@H]([NH3+])C1 ZINC000050241801 291923873 /nfs/dbraw/zinc/92/38/73/291923873.db2.gz MFKJOCNKONSOJA-JTQLQIEISA-N 1 0 258.318 0.856 50 0 CCAARO C[C@@H]1CCC[C@H](C)[N@H+]1CC(=O)NCCc1noc(CO)n1 ZINC000426527651 256861063 /nfs/dbraw/zinc/86/10/63/256861063.db2.gz DFIAHCCVFSLJNK-PHIMTYICSA-N 1 0 296.371 0.484 50 0 CCAARO CNC(=O)C(=O)NCC1CC[NH+](Cc2ccccc2)CC1 ZINC000022999259 388800006 /nfs/dbraw/zinc/80/00/06/388800006.db2.gz IHTQDXGTLGPFHY-UHFFFAOYSA-N 1 0 289.379 0.761 50 0 CCAARO CN1CC[NH+](C[C@H](O)COC2CCCCC2)CC1 ZINC000023114596 388800868 /nfs/dbraw/zinc/80/08/68/388800868.db2.gz KIGWICDVWDQCOL-ZDUSSCGKSA-N 1 0 256.390 0.944 50 0 CCAARO O=S1(=O)C[C@@H](O)[C@H]([NH2+]CCc2ccccc2F)C1 ZINC000011999798 388778588 /nfs/dbraw/zinc/77/85/88/388778588.db2.gz SQUNCHFCXNPSEY-VXGBXAGGSA-N 1 0 273.329 0.116 50 0 CCAARO CNC(=O)C1CC[NH+](C[C@H](O)COc2ccccc2)CC1 ZINC000012334606 388780850 /nfs/dbraw/zinc/78/08/50/388780850.db2.gz HHLAEFDLVAJQLR-AWEZNQCLSA-N 1 0 292.379 0.884 50 0 CCAARO CCn1cc(CNC(=O)N2CC[C@@H](C[NH+](C)C)C2)cn1 ZINC000287994573 388857935 /nfs/dbraw/zinc/85/79/35/388857935.db2.gz AOXBVUQAQGTQDY-LBPRGKRZSA-N 1 0 279.388 0.996 50 0 CCAARO C[NH+](C)Cc1ccccc1CNC(=O)[C@@H]1COCCO1 ZINC000047953846 388884326 /nfs/dbraw/zinc/88/43/26/388884326.db2.gz SWAAUNOCFBTSBC-AWEZNQCLSA-N 1 0 278.352 0.780 50 0 CCAARO Cc1nc(NC(=O)N2CC[NH+](C(C)C)CC2)nn1C ZINC000048175331 388887847 /nfs/dbraw/zinc/88/78/47/388887847.db2.gz QYBMWQCDKUNGSJ-UHFFFAOYSA-N 1 0 266.349 0.681 50 0 CCAARO CCOC(=O)C1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000048343281 388889632 /nfs/dbraw/zinc/88/96/32/388889632.db2.gz IXTPPYUYMMYKDH-UHFFFAOYSA-N 1 0 268.357 0.884 50 0 CCAARO OCC[NH+]1CCN(CCOCC(F)(F)F)CC1 ZINC000048667918 388896882 /nfs/dbraw/zinc/89/68/82/388896882.db2.gz RLSQISRAIPVFKN-UHFFFAOYSA-N 1 0 256.268 0.175 50 0 CCAARO CC1CC[NH+](CCNC(=O)c2ccc(=O)[nH]n2)CC1 ZINC000046956372 388878290 /nfs/dbraw/zinc/87/82/90/388878290.db2.gz UAXPQIHAWSWVJX-UHFFFAOYSA-N 1 0 264.329 0.644 50 0 CCAARO Cc1cccc(NC(=O)[C@H]2CCC[N@@H+]([C@@H](C)C(N)=O)C2)n1 ZINC000047261116 388878945 /nfs/dbraw/zinc/87/89/45/388878945.db2.gz ZNRUJUUVASJXKP-RYUDHWBXSA-N 1 0 290.367 0.914 50 0 CCAARO CC(=O)c1ccccc1NC(=O)CN1CC[C@H]([NH3+])C1 ZINC000050243690 388925573 /nfs/dbraw/zinc/92/55/73/388925573.db2.gz KIWGKIYKSWTWRB-NSHDSACASA-N 1 0 261.325 0.861 50 0 CCAARO Cc1cc2n(n1)C[C@@H](C[NH2+]C[C@@H]1CCCN1C)CN2 ZINC000058299808 388935269 /nfs/dbraw/zinc/93/52/69/388935269.db2.gz YAWPFICLGQDROU-STQMWFEESA-N 1 0 263.389 0.917 50 0 CCAARO O[C@]1(CN2CCN(c3nccs3)CC2)CCC[NH2+]C1 ZINC000072453884 388964276 /nfs/dbraw/zinc/96/42/76/388964276.db2.gz RZGXELLUXFQGKN-CYBMUJFWSA-N 1 0 282.413 0.380 50 0 CCAARO Cc1nc[nH]c1C[N@@H+](C)C[C@@H](C)N1CCOCC1 ZINC000065435361 388943527 /nfs/dbraw/zinc/94/35/27/388943527.db2.gz WQHMIBROFLWQQH-LLVKDONJSA-N 1 0 252.362 0.871 50 0 CCAARO C[NH+](C)CC1CCN(C(=O)NCc2cc[nH]n2)CC1 ZINC000065437556 388943668 /nfs/dbraw/zinc/94/36/68/388943668.db2.gz HANHLNPNCASSNE-UHFFFAOYSA-N 1 0 265.361 0.893 50 0 CCAARO CC(C)c1n[nH]c2c1CN(C(=O)[C@@H]1C[C@@H]([NH3+])CN1)CC2 ZINC000067696651 388947430 /nfs/dbraw/zinc/94/74/30/388947430.db2.gz OKLLGIWZPJNDOE-SKDRFNHKSA-N 1 0 277.372 0.107 50 0 CCAARO C[NH2+]CC(=O)NCc1cnn(Cc2ccccc2)c1 ZINC000071753035 388957586 /nfs/dbraw/zinc/95/75/86/388957586.db2.gz LQIYNLZGJZYVDH-UHFFFAOYSA-N 1 0 258.325 0.767 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCCC[C@@H]1CN1CCOCC1 ZINC000075969050 388984604 /nfs/dbraw/zinc/98/46/04/388984604.db2.gz ITNJZGCMNRQLKR-KGLIPLIRSA-N 1 0 272.389 0.180 50 0 CCAARO COC(=O)[C@@H]1C[C@H](C[NH3+])CN1C(=O)OC(C)(C)C ZINC000079061873 388993565 /nfs/dbraw/zinc/99/35/65/388993565.db2.gz MZYOLCKXFNORTA-BDAKNGLRSA-N 1 0 258.318 0.744 50 0 CCAARO CC1(C)CCC[N@@H+]([C@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000087658730 389011534 /nfs/dbraw/zinc/01/15/34/389011534.db2.gz YTVKUXUIYJYWFU-QWRGUYRKSA-N 1 0 261.387 0.656 50 0 CCAARO CC1(C)CCC[N@@H+]([C@@H]2CS(=O)(=O)C[C@@H]2O)CC1 ZINC000087658729 389011569 /nfs/dbraw/zinc/01/15/69/389011569.db2.gz YTVKUXUIYJYWFU-MNOVXSKESA-N 1 0 261.387 0.656 50 0 CCAARO COCc1cc(CN(C)C(=O)C2(C)CC[NH2+]CC2)[nH]n1 ZINC000096164999 389047222 /nfs/dbraw/zinc/04/72/22/389047222.db2.gz OASYHRWXTOYOGL-UHFFFAOYSA-N 1 0 280.372 0.904 50 0 CCAARO O=C(Nc1cccnc1F)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000096164893 389047239 /nfs/dbraw/zinc/04/72/39/389047239.db2.gz BKJWSDXJFWSMKZ-RYUDHWBXSA-N 1 0 294.330 0.894 50 0 CCAARO C[N@H+](CCCS(N)(=O)=O)C[C@H](O)c1ccc(F)cc1 ZINC000096424632 389061166 /nfs/dbraw/zinc/06/11/66/389061166.db2.gz BRVPKQRVJSYUIE-LBPRGKRZSA-N 1 0 290.360 0.470 50 0 CCAARO CC(C)[N@@H+]1CCC[C@H](C(=O)NCCCn2cnnc2)C1 ZINC000095497214 389042063 /nfs/dbraw/zinc/04/20/63/389042063.db2.gz MBMIRPJTUCHUJB-ZDUSSCGKSA-N 1 0 279.388 0.905 50 0 CCAARO C[C@@H]1CCCN(C(=O)c2cccn(C)c2=O)[C@H]1C[NH3+] ZINC000299740424 389042067 /nfs/dbraw/zinc/04/20/67/389042067.db2.gz ZQANFYLYJILWLC-PWSUYJOCSA-N 1 0 263.341 0.585 50 0 CCAARO C[NH2+][C@@H](C)C(=O)N1CCC(c2nccn2CCOC)CC1 ZINC000095497455 389042211 /nfs/dbraw/zinc/04/22/11/389042211.db2.gz LBPKDAOCPGIKJU-LBPRGKRZSA-N 1 0 294.399 0.843 50 0 CCAARO O=S(=O)(NC1CC1)[C@H]1CC[N@H+](CCc2ccccn2)C1 ZINC000095973140 389044144 /nfs/dbraw/zinc/04/41/44/389044144.db2.gz TVLLADBYVOUFGB-AWEZNQCLSA-N 1 0 295.408 0.780 50 0 CCAARO CC(C)SCC[N@@H+]1CCCC[C@H]1CNS(N)(=O)=O ZINC000328597625 389128704 /nfs/dbraw/zinc/12/87/04/389128704.db2.gz IEWKSRRMKPSPRM-NSHDSACASA-N 1 0 295.474 0.776 50 0 CCAARO C[C@H](CO)[N@@H+](CC(=O)N[C@@H](C)c1ccco1)C[C@H](C)O ZINC000240333512 389201526 /nfs/dbraw/zinc/20/15/26/389201526.db2.gz FDUULUGABCXUBQ-WOPDTQHZSA-N 1 0 284.356 0.520 50 0 CCAARO CC(C)[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)C[C@@H]2CCOC2)C1 ZINC000246907088 389233570 /nfs/dbraw/zinc/23/35/70/389233570.db2.gz HZVFQAKSKXOIBO-JHJVBQTASA-N 1 0 290.429 0.671 50 0 CCAARO C[C@H](C(=O)[O-])[NH+]1CCN(CC[NH+]2[C@H](C)CC[C@H]2C)CC1 ZINC000262200272 389282997 /nfs/dbraw/zinc/28/29/97/389282997.db2.gz HFEOPDDZJAJPQW-MGPQQGTHSA-N 1 0 283.416 0.950 50 0 CCAARO CC(C)n1cnc(S(=O)(=O)N2CC[C@@H]([NH3+])C[C@H]2C)c1 ZINC000408519110 389373017 /nfs/dbraw/zinc/37/30/17/389373017.db2.gz NEDPZBDSCWGHKY-GHMZBOCLSA-N 1 0 286.401 0.964 50 0 CCAARO O=C(C[C@@H]1C[NH2+]CCO1)NCc1nc2cc(F)ccc2[nH]1 ZINC000269246034 389409902 /nfs/dbraw/zinc/40/99/02/389409902.db2.gz DOKVKYNXPLGKCR-SNVBAGLBSA-N 1 0 292.314 0.697 50 0 CCAARO COCCn1cncc1CNC(=O)[C@H](C)[NH+](C)C ZINC000426359827 389663591 /nfs/dbraw/zinc/66/35/91/389663591.db2.gz NLEKPXDQZVOXTK-JTQLQIEISA-N 1 0 254.334 0.096 50 0 CCAARO O=C(Cn1nccc1[C@H]1CCC[NH2+]C1)N1CCOCC1 ZINC000426506537 389669750 /nfs/dbraw/zinc/66/97/50/389669750.db2.gz DEJQNPWYSZNPHI-LBPRGKRZSA-N 1 0 278.356 0.209 50 0 CCAARO CNC(=O)c1ccc(CSc2nnc(C[NH3+])n2C)cc1 ZINC000426689996 389677176 /nfs/dbraw/zinc/67/71/76/389677176.db2.gz XBUQMZYBDXZIRF-UHFFFAOYSA-N 1 0 291.380 0.926 50 0 CCAARO Cn1cc(CSc2nnc(CC[NH3+])n2C)cn1 ZINC000426691186 389677181 /nfs/dbraw/zinc/67/71/81/389677181.db2.gz LZMPNYZBQRSYDS-UHFFFAOYSA-N 1 0 252.347 0.342 50 0 CCAARO Cc1[nH]nc(C(=O)NC[C@@H]2COCC[N@@H+](C)C2)c1Cl ZINC000426738999 389677783 /nfs/dbraw/zinc/67/77/83/389677783.db2.gz GAJPTQJOAWHQLO-VIFPVBQESA-N 1 0 286.763 0.680 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)COCc1ccccc1 ZINC000404354349 389811172 /nfs/dbraw/zinc/81/11/72/389811172.db2.gz AEQFLJQRKKGVBV-STQMWFEESA-N 1 0 264.325 0.306 50 0 CCAARO COC[C@H](C)NC(=O)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000071798657 285350654 /nfs/dbraw/zinc/35/06/54/285350654.db2.gz NMROJNLAWKOSAF-QWRGUYRKSA-N 1 0 255.362 0.805 50 0 CCAARO O[C@H]1CN(c2ncc(Cl)cn2)C[C@@H]1[NH+]1CCCC1 ZINC000222084437 285368245 /nfs/dbraw/zinc/36/82/45/285368245.db2.gz YZQAIIKNNQXPBJ-QWRGUYRKSA-N 1 0 268.748 0.775 50 0 CCAARO COC[C@@H](O)C[NH2+]C1CN(C(=O)OCc2ccccc2)C1 ZINC000497165555 390429281 /nfs/dbraw/zinc/42/92/81/390429281.db2.gz YGULLHXBEORCLH-AWEZNQCLSA-N 1 0 294.351 0.604 50 0 CCAARO CCn1ccnc1[C@@H](C)NC(=O)N[C@@H]1CCCN(C)C1=O ZINC000527991682 390727127 /nfs/dbraw/zinc/72/71/27/390727127.db2.gz WLQVCKMBUJQDQU-GHMZBOCLSA-N 1 0 293.371 0.884 50 0 CCAARO O=C(c1n[nH]c2ccccc21)N1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000262458887 131223059 /nfs/dbraw/zinc/22/30/59/131223059.db2.gz IKALIMIAGMDIOP-LBPRGKRZSA-N 1 0 299.378 0.683 50 0 CCAARO Cc1ccc(S(C)(=O)=O)cc1C(=O)N(C)[C@H]1CC[NH2+]C1 ZINC000269146961 132120950 /nfs/dbraw/zinc/12/09/50/132120950.db2.gz HHHHQRPAEAFQPP-NSHDSACASA-N 1 0 296.392 0.832 50 0 CCAARO CSCC[NH+]1CCN(c2nc(N)ncc2C)CC1 ZINC000091440084 135070335 /nfs/dbraw/zinc/07/03/35/135070335.db2.gz TYCIMOXAZFIBND-UHFFFAOYSA-N 1 0 267.402 0.852 50 0 CCAARO C[C@@H]([NH2+]CCn1cccn1)C(=O)NC[C@@H]1CCCO1 ZINC000070016019 287030978 /nfs/dbraw/zinc/03/09/78/287030978.db2.gz GJHYGFHGUAPTQK-NEPJUHHUSA-N 1 0 266.345 0.156 50 0 CCAARO CC[C@H](C)[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(N)=O ZINC000004761937 170013303 /nfs/dbraw/zinc/01/33/03/170013303.db2.gz GBVAMMGFBVZXEA-DRZSPHRISA-N 1 0 277.368 0.573 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccc(Cl)cn1 ZINC000009184290 170365321 /nfs/dbraw/zinc/36/53/21/170365321.db2.gz CTBIJZJYZWRLSE-UHFFFAOYSA-N 1 0 270.720 0.351 50 0 CCAARO C[C@H](C(=O)NCC[N@H+]1C[C@H](C)C[C@H](C)C1)n1cncn1 ZINC000046884092 411643590 /nfs/dbraw/zinc/64/35/90/411643590.db2.gz SVJLQVMVEHPQSJ-FRRDWIJNSA-N 1 0 279.388 0.933 50 0 CCAARO O=C(NCc1cc[nH]n1)NC1CC[NH+](C2CC2)CC1 ZINC000048237414 411655014 /nfs/dbraw/zinc/65/50/14/411655014.db2.gz SAGIHRHBPSCFFO-UHFFFAOYSA-N 1 0 263.345 0.836 50 0 CCAARO Nc1nc(NCC[NH+]2CCCCC2)cc([C@H]2CCOC2)n1 ZINC000426419809 411818420 /nfs/dbraw/zinc/81/84/20/411818420.db2.gz QBHMTFVKQDPZIL-LBPRGKRZSA-N 1 0 291.399 0.882 50 0 CCAARO CN(C)c1nccnc1NCC[NH+]1CCC(CO)CC1 ZINC000534670793 411828558 /nfs/dbraw/zinc/82/85/58/411828558.db2.gz RQTDWCHRQGSAOX-UHFFFAOYSA-N 1 0 279.388 0.659 50 0 CCAARO CCCC(=O)N1CCC([NH2+]CCc2nc(N)n[nH]2)CC1 ZINC000534675290 411829608 /nfs/dbraw/zinc/82/96/08/411829608.db2.gz FBHJZOGLBRQCTE-UHFFFAOYSA-N 1 0 280.376 0.310 50 0 CCAARO CCc1nnc(NCCC[NH+]2CCC(C(N)=O)CC2)s1 ZINC000584893632 411834464 /nfs/dbraw/zinc/83/44/64/411834464.db2.gz TVFUGYLVDYEFEP-UHFFFAOYSA-N 1 0 297.428 1.100 50 0 CCAARO CCc1cc(N[C@H]2COC[C@@H]2O)nc(N2CCCCC2)[nH+]1 ZINC000584889863 411834684 /nfs/dbraw/zinc/83/46/84/411834684.db2.gz NRNDSLRAWUABEH-STQMWFEESA-N 1 0 292.383 1.201 50 0 CCAARO C[NH+](C)C1CCN(C(=O)c2cnc(N)s2)CC1 ZINC000584898846 411834810 /nfs/dbraw/zinc/83/48/10/411834810.db2.gz DXHJONPCITWJJE-UHFFFAOYSA-N 1 0 254.359 0.892 50 0 CCAARO CCN1C(=O)C[C@@H]([NH2+]Cc2ccc3c(c2)OCO3)C1=O ZINC000020512309 171231310 /nfs/dbraw/zinc/23/13/10/171231310.db2.gz REPRPNKAUBDOTB-SNVBAGLBSA-N 1 0 276.292 0.652 50 0 CCAARO NS(=O)(=O)c1ccc(CNC(=O)C[NH+]2CCCC2)cc1 ZINC000020680604 171269852 /nfs/dbraw/zinc/26/98/52/171269852.db2.gz CLEVOCVDXXTTDO-UHFFFAOYSA-N 1 0 297.380 0.046 50 0 CCAARO [NH3+]CCNC(=O)[C@H]1CC(=O)N(c2ccc(F)cc2)C1 ZINC000020745006 171271358 /nfs/dbraw/zinc/27/13/58/171271358.db2.gz FOTXPBSZVRWJAT-VIFPVBQESA-N 1 0 265.288 0.254 50 0 CCAARO COc1ccc(C(=O)NC[C@H]2C[NH2+]CCO2)c(OC)c1 ZINC000036285052 172580081 /nfs/dbraw/zinc/58/00/81/172580081.db2.gz FFZADLNWMQULFU-LLVKDONJSA-N 1 0 280.324 0.422 50 0 CCAARO Cn1c(=O)c2ccccc2nc1C(=O)NCCC[NH+](C)C ZINC000036358790 172625063 /nfs/dbraw/zinc/62/50/63/172625063.db2.gz ODGRGWYDEMLIGH-UHFFFAOYSA-N 1 0 288.351 0.615 50 0 CCAARO [NH3+]C1CCN(CCN2C(=O)c3ccccc3C2=O)CC1 ZINC000036753863 172678436 /nfs/dbraw/zinc/67/84/36/172678436.db2.gz LMWVSMVQTGRJSZ-UHFFFAOYSA-N 1 0 273.336 0.706 50 0 CCAARO [NH3+][C@H]1C[C@H](CO)N(C(=O)OCc2ccccc2)C1 ZINC000039952213 174176802 /nfs/dbraw/zinc/17/68/02/174176802.db2.gz JOOCDHCBMLBIIN-NWDGAFQWSA-N 1 0 250.298 0.717 50 0 CCAARO Cc1ccc(S(=O)(=O)N(C)[C@H]2CC[NH2+]C2)cc1C(N)=O ZINC000071310429 176117544 /nfs/dbraw/zinc/11/75/44/176117544.db2.gz JPOLYRNIWCDDLS-JTQLQIEISA-N 1 0 297.380 0.076 50 0 CCAARO O=C1CCCN1[C@H]1CCC[N@H+](CCn2cncn2)C1 ZINC000071756921 176260770 /nfs/dbraw/zinc/26/07/70/176260770.db2.gz QIDUYNSSJWEOPE-LBPRGKRZSA-N 1 0 263.345 0.365 50 0 CCAARO CN([C@H]1CC[N@H+](C)C1)S(=O)(=O)NCc1ccccc1 ZINC000071759771 176261058 /nfs/dbraw/zinc/26/10/58/176261058.db2.gz BOWXZJKRPWHDMS-ZDUSSCGKSA-N 1 0 283.397 0.657 50 0 CCAARO CC(=O)NCCC(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000071864091 176280779 /nfs/dbraw/zinc/28/07/79/176280779.db2.gz 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CC(=O)N[C@@H](C(=O)N1CC[C@H]([NH3+])C1)C1CCCC1 ZINC000132273096 277038447 /nfs/dbraw/zinc/03/84/47/277038447.db2.gz CUHSNWRXOBBSKH-NWDGAFQWSA-N 1 0 253.346 0.241 50 0 CCAARO CN1CCc2ncnc(N3CCC[N@H+](C)CC3)c2C1 ZINC000065466119 277189318 /nfs/dbraw/zinc/18/93/18/277189318.db2.gz HRCOFGNTFYVBKP-UHFFFAOYSA-N 1 0 261.373 0.606 50 0 CCAARO C(C[NH+]1CCCCC1)N1CCOC[C@@]12CCOC2 ZINC000193730661 277717404 /nfs/dbraw/zinc/71/74/04/277717404.db2.gz FMKYKNGMSYVUBA-AWEZNQCLSA-N 1 0 254.374 0.964 50 0 CCAARO C[C@@H]1CCCN(C(=O)c2ccc(C(N)=O)cc2)[C@@H]1C[NH3+] ZINC000237524156 278477481 /nfs/dbraw/zinc/47/74/81/278477481.db2.gz OMJVHMZKEPXLRS-ZWNOBZJWSA-N 1 0 275.352 0.985 50 0 CCAARO C[C@@H]1CN(C)CC[N@@H+]1CC1CCN(S(C)(=O)=O)CC1 ZINC000085468261 288070217 /nfs/dbraw/zinc/07/02/17/288070217.db2.gz QARXDLUBWMDRRZ-GFCCVEGCSA-N 1 0 289.445 0.294 50 0 CCAARO CCSCC[N@@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000095960393 280036414 /nfs/dbraw/zinc/03/64/14/280036414.db2.gz JAPMFLYENXAKEU-UHFFFAOYSA-N 1 0 266.432 0.707 50 0 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CCOc1cc(N2CC(N3CC[NH+](CC)CC3)C2)ncn1 ZINC000952878104 841583427 /nfs/dbraw/zinc/58/34/27/841583427.db2.gz YZFDWPBDIVMBGC-UHFFFAOYSA-N 1 0 291.399 0.701 50 0 CCAARO CC(=O)NC(C)(C)C[C@H](C)[NH2+]CCc1nc(N)n[nH]1 ZINC001506407246 894847300 /nfs/dbraw/zinc/84/73/00/894847300.db2.gz PYEBZHBOWMVNFM-QMMMGPOBSA-N 1 0 268.365 0.212 50 0 CCAARO O=C(Cn1ccc([C@H]2CCC[NH2+]C2)n1)N1CCSCC1 ZINC000426359635 230415630 /nfs/dbraw/zinc/41/56/30/230415630.db2.gz OIIDJLTWBKTFSS-LBPRGKRZSA-N 1 0 294.424 0.926 50 0 CCAARO Cc1noc(C)c1C[NH+]1CCC(C(=O)NCCO)CC1 ZINC000095954954 185041848 /nfs/dbraw/zinc/04/18/48/185041848.db2.gz IWXUEIVFOCPQGN-UHFFFAOYSA-N 1 0 281.356 0.612 50 0 CCAARO C[C@]1(C(=O)NC[C@H](O)c2ccccc2F)CC[NH2+]C1 ZINC000269245573 190480972 /nfs/dbraw/zinc/48/09/72/190480972.db2.gz QXWLGIBDQAHDSO-JSGCOSHPSA-N 1 0 266.316 0.975 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1cnc(-c2cnn(C)c2)s1 ZINC000124856903 187157952 /nfs/dbraw/zinc/15/79/52/187157952.db2.gz XYCBYLPUYGJOSB-SECBINFHSA-N 1 0 291.380 0.978 50 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0.110 50 0 CCAARO Cc1nn(C)c2ncc(S(=O)(=O)NC(C)(C)C[NH3+])cc12 ZINC000097229440 349635805 /nfs/dbraw/zinc/63/58/05/349635805.db2.gz ZZKWWWGQJJMPTE-UHFFFAOYSA-N 1 0 297.384 0.292 50 0 CCAARO O=C(N1CCC2(CC[NH2+]C[C@H]2CO)CC1)C1(O)CCCC1 ZINC000097594729 349644195 /nfs/dbraw/zinc/64/41/95/349644195.db2.gz BNQBHNSUGMBHGN-ZDUSSCGKSA-N 1 0 296.411 0.502 50 0 CCAARO COCC[N@@H+]1CC[C@H](CN(C)Cc2c[nH]cn2)C1 ZINC000097660670 349645349 /nfs/dbraw/zinc/64/53/49/349645349.db2.gz HONKROSZMFAQMX-GFCCVEGCSA-N 1 0 252.362 0.810 50 0 CCAARO O=C(c1nc2ccccc2s1)N1CC[NH2+]C[C@H](O)C1 ZINC000097660498 349645387 /nfs/dbraw/zinc/64/53/87/349645387.db2.gz HVVBRLWWHFXBRF-VIFPVBQESA-N 1 0 277.349 0.703 50 0 CCAARO COc1ccc(-n2nncc2CN2CC[NH2+]CC2)cc1F ZINC000098211131 349654633 /nfs/dbraw/zinc/65/46/33/349654633.db2.gz ZAIBMBBNMVQETK-UHFFFAOYSA-N 1 0 291.330 0.820 50 0 CCAARO Cn1nncc1C[NH2+][C@H]1CCCN(c2cccnn2)C1 ZINC000329308394 136379535 /nfs/dbraw/zinc/37/95/35/136379535.db2.gz YULDZBCOYVODPY-NSHDSACASA-N 1 0 273.344 0.364 50 0 CCAARO C[N@@H+]1CCCN(C(=O)CNC(=O)c2ccccc2F)CC1 ZINC000002648740 347970966 /nfs/dbraw/zinc/97/09/66/347970966.db2.gz UCPRYRKQHOVFEZ-UHFFFAOYSA-N 1 0 293.342 0.720 50 0 CCAARO Cn1ncc(Cl)c1C(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000002767640 347972404 /nfs/dbraw/zinc/97/24/04/347972404.db2.gz IXWHZPUVYZZZKF-SECBINFHSA-N 1 0 268.748 0.994 50 0 CCAARO O=S1(=O)C[C@@H](O)[C@H]([NH2+]CCc2cccs2)C1 ZINC000013719149 348030042 /nfs/dbraw/zinc/03/00/42/348030042.db2.gz AMVCUCKWSHWMRJ-NXEZZACHSA-N 1 0 261.368 0.038 50 0 CCAARO CSc1nnc(CCN2CC[NH+](C)CC2)n1C ZINC000022023371 348080663 /nfs/dbraw/zinc/08/06/63/348080663.db2.gz NBZBFMOICVRZMT-UHFFFAOYSA-N 1 0 255.391 0.327 50 0 CCAARO O[C@H](C[NH2+]Cc1ccccc1)CN1CCOCC1 ZINC000026897851 348095703 /nfs/dbraw/zinc/09/57/03/348095703.db2.gz LXLAHOKRZPJHSM-CQSZACIVSA-N 1 0 250.342 0.469 50 0 CCAARO NC(=O)c1cc[n+](COCN2C=CC=C/C2=C\N=O)cc1 ZINC000034443764 348150665 /nfs/dbraw/zinc/15/06/65/348150665.db2.gz FJZDLOMCEPUCII-UKTHLTGXSA-O 1 0 287.299 0.998 50 0 in-vitro CCAARO COc1ccccc1S(=O)(=O)N1CCC([NH3+])CC1 ZINC000036753794 348169414 /nfs/dbraw/zinc/16/94/14/348169414.db2.gz OTCZQDPTAXZKIQ-UHFFFAOYSA-N 1 0 270.354 0.807 50 0 CCAARO O=C(Nc1cnc2ccccc2c1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037020302 348180592 /nfs/dbraw/zinc/18/05/92/348180592.db2.gz FXNHCKBVRCEUPV-DGCLKSJQSA-N 1 0 257.293 0.896 50 0 CCAARO Cn1cc(C[NH2+][C@@H]2CCCN(c3ncccn3)C2)cn1 ZINC000037090063 348184411 /nfs/dbraw/zinc/18/44/11/348184411.db2.gz INYPSZVIQHCQAX-CYBMUJFWSA-N 1 0 272.356 0.969 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCN(Cc2cccs2)CC1 ZINC000037800866 348205372 /nfs/dbraw/zinc/20/53/72/348205372.db2.gz HBWPNZVPYXZKCH-YPMHNXCESA-N 1 0 295.408 0.115 50 0 CCAARO CCOc1ccccc1CN(C)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037822269 348211699 /nfs/dbraw/zinc/21/16/99/348211699.db2.gz DWENEZBGAMKSFO-CHWSQXEVSA-N 1 0 278.352 0.767 50 0 CCAARO [NH3+][C@@H]1CCN(S(=O)(=O)c2c(F)cccc2F)C1 ZINC000050242490 348471435 /nfs/dbraw/zinc/47/14/35/348471435.db2.gz FFABKDMSLMHEQZ-SSDOTTSWSA-N 1 0 262.281 0.687 50 0 CCAARO Cc1nnc(CN2CCC(C[NH+]3CCOCC3)CC2)n1C ZINC000052441677 348509184 /nfs/dbraw/zinc/50/91/84/348509184.db2.gz VRTRERMMABFKQB-UHFFFAOYSA-N 1 0 293.415 0.668 50 0 CCAARO CCOc1ccccc1CN(C(=O)[C@H]([NH3+])CO)C1CC1 ZINC000055183413 348571793 /nfs/dbraw/zinc/57/17/93/348571793.db2.gz JIYJBRTXCRDSEZ-CYBMUJFWSA-N 1 0 278.352 0.896 50 0 CCAARO Cc1ccccc1OCC[N@@H+](C)Cc1cc(=O)[nH]c(=O)[nH]1 ZINC000058226100 348623061 /nfs/dbraw/zinc/62/30/61/348623061.db2.gz LVMVLFXNNYTHFO-UHFFFAOYSA-N 1 0 289.335 0.882 50 0 CCAARO CCn1cnnc1CC[NH2+][C@@H](C)C(=O)Nc1nccs1 ZINC000065405023 348713733 /nfs/dbraw/zinc/71/37/33/348713733.db2.gz LTHSBZSFBGRYRM-VIFPVBQESA-N 1 0 294.384 0.914 50 0 CCAARO CCCn1nccc1C(=O)N1CCN2CC[N@H+](C)C[C@@H]2C1 ZINC000065407087 348714365 /nfs/dbraw/zinc/71/43/65/348714365.db2.gz ZGOVUSINCRCLIU-CYBMUJFWSA-N 1 0 291.399 0.365 50 0 CCAARO CC[N@@H+]1CC[C@@H](CNC(=O)NCc2cc[nH]n2)C1 ZINC000065419209 348715568 /nfs/dbraw/zinc/71/55/68/348715568.db2.gz IQJDNQFFULNSPC-JTQLQIEISA-N 1 0 251.334 0.551 50 0 CCAARO COc1ncccc1CNC(=O)N1CCC[N@H+](C)CC1 ZINC000065439931 348716679 /nfs/dbraw/zinc/71/66/79/348716679.db2.gz BPYYTDUTVRRBAT-UHFFFAOYSA-N 1 0 278.356 0.937 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CCCCN1S(=O)(=O)c1cnn(C)c1 ZINC000063194001 348682555 /nfs/dbraw/zinc/68/25/55/348682555.db2.gz CWGWTRRKQAEMOI-MWLCHTKSSA-N 1 0 272.374 0.311 50 0 CCAARO C[N@@H+]1CCC[C@@H](C(=O)N2Cc3cnn(CCO)c3C2)C1 ZINC000067743802 348784341 /nfs/dbraw/zinc/78/43/41/348784341.db2.gz AYHOSEIYWAHMTR-LLVKDONJSA-N 1 0 278.356 0.059 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1cncc(C)c1 ZINC000067867794 348788068 /nfs/dbraw/zinc/78/80/68/348788068.db2.gz FMURZQAZRBZNNM-NEPJUHHUSA-N 1 0 276.340 0.068 50 0 CCAARO Cc1ccc(C2(O)CC[NH+](C[C@@H]3CNC(=O)O3)CC2)nc1 ZINC000067908936 348789947 /nfs/dbraw/zinc/78/99/47/348789947.db2.gz ZTYITBRTYPRUTM-LBPRGKRZSA-N 1 0 291.351 0.782 50 0 CCAARO C[N@H+](CCO)C[C@@H](O)COCc1ccc2c(c1)OCO2 ZINC000068048409 348795359 /nfs/dbraw/zinc/79/53/59/348795359.db2.gz CYKZEPIZKIECDD-GFCCVEGCSA-N 1 0 283.324 0.217 50 0 CCAARO Cc1cc(N2CCO[C@H](Cn3cccn3)C2)nc(N)[nH+]1 ZINC000069376561 348842544 /nfs/dbraw/zinc/84/25/44/348842544.db2.gz SKYKPXBJYGUVCQ-NSHDSACASA-N 1 0 274.328 0.469 50 0 CCAARO Cc1nc(CN2CCC[C@@H]([NH2+]Cc3cnn(C)c3)C2)no1 ZINC000069444166 348845655 /nfs/dbraw/zinc/84/56/55/348845655.db2.gz VOSMGWFTHPWBIO-CYBMUJFWSA-N 1 0 290.371 0.866 50 0 CCAARO Fc1ccccc1-n1nncc1CN1CC[NH2+]CC1 ZINC000070460976 348891040 /nfs/dbraw/zinc/89/10/40/348891040.db2.gz HWWDGQCSDVHVOS-UHFFFAOYSA-N 1 0 261.304 0.812 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)Nc2cc(C)nn2C)c1 ZINC000069517959 348850440 /nfs/dbraw/zinc/85/04/40/348850440.db2.gz CFQLDQSNYIOUSU-LBPRGKRZSA-N 1 0 290.371 0.850 50 0 CCAARO CC(C)(C)[C@H](O)C[NH+]1CCN(CCN2CCCC2=O)CC1 ZINC000069630561 348855947 /nfs/dbraw/zinc/85/59/47/348855947.db2.gz JAFDCYOAQOMDMI-CQSZACIVSA-N 1 0 297.443 0.633 50 0 CCAARO C[C@H](O)C[NH+]1CCN(CCOCC(F)(F)F)CC1 ZINC000069652231 348856662 /nfs/dbraw/zinc/85/66/62/348856662.db2.gz KENRNNHFNOFLGO-JTQLQIEISA-N 1 0 270.295 0.564 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]CC(=O)N2CCOCC2)c1 ZINC000069778836 348860288 /nfs/dbraw/zinc/86/02/88/348860288.db2.gz ACNQCCCEMFQHIO-GFCCVEGCSA-N 1 0 266.345 0.028 50 0 CCAARO Cc1cc(NC(=O)C[NH2+][C@@H]2CCc3ncnn3C2)on1 ZINC000075603415 349040877 /nfs/dbraw/zinc/04/08/77/349040877.db2.gz NWXOSSNMDQTGGX-SECBINFHSA-N 1 0 276.300 0.118 50 0 CCAARO CCn1cc(S(=O)(=O)N[C@@H]2C[N@H+](C)C[C@@H]2C)cn1 ZINC000078899081 349158827 /nfs/dbraw/zinc/15/88/27/349158827.db2.gz DLJBKOOUONMJSS-GXSJLCMTSA-N 1 0 272.374 0.131 50 0 CCAARO Nc1nnc(SCC(=O)NC[C@@H]2C[C@H](F)C[NH2+]2)s1 ZINC000082086595 349290854 /nfs/dbraw/zinc/29/08/54/349290854.db2.gz HSLXJRHBEVWUMN-WDSKDSINSA-N 1 0 291.377 0.029 50 0 CCAARO O=C(CN1CC[NH+](CC2CCC2)CC1)NC1CC1 ZINC000089598031 349395820 /nfs/dbraw/zinc/39/58/20/349395820.db2.gz XUYMYNJUCWJXQZ-UHFFFAOYSA-N 1 0 251.374 0.683 50 0 CCAARO CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1ncc[nH]1 ZINC000089948783 349415893 /nfs/dbraw/zinc/41/58/93/349415893.db2.gz TTXSBAYGRVUACE-MNOVXSKESA-N 1 0 286.401 0.559 50 0 CCAARO Cc1nnc(N2CCC3(CC2)[C@H](O)C[C@@H]3OCC[NH3+])s1 ZINC000091410496 180148296 /nfs/dbraw/zinc/14/82/96/180148296.db2.gz IPVCMLUSWYYJHY-MNOVXSKESA-N 1 0 298.412 0.542 50 0 CCAARO COCC[N@H+](C)C[C@H]1C[C@H](CO)CN(C(=O)C=C(C)C)C1 ZINC000091585860 180199699 /nfs/dbraw/zinc/19/96/99/180199699.db2.gz XSRLSWCEEYXYNC-CABCVRRESA-N 1 0 298.427 0.988 50 0 CCAARO [NH3+][C@H]1CC[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)C1 ZINC000091544577 180185891 /nfs/dbraw/zinc/18/58/91/180185891.db2.gz PWJMMHADEKKKLT-KBPBESRZSA-N 1 0 288.395 0.853 50 0 CCAARO CCC[C@H]1C[N@H+](CCO)C[C@@H]1NC(=O)c1ccc(CO)o1 ZINC000091643518 180214311 /nfs/dbraw/zinc/21/43/11/180214311.db2.gz FWUBIGAEWGVUGE-AAEUAGOBSA-N 1 0 296.367 0.595 50 0 CCAARO COC[C@@H](O)C[NH+]1CCC(Nc2ccnc(C)n2)CC1 ZINC000132043060 350294632 /nfs/dbraw/zinc/29/46/32/350294632.db2.gz DHUQTOIZNSRWKO-ZDUSSCGKSA-N 1 0 280.372 0.669 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2ccc(N(C)C)nc2)C1 ZINC000133546057 350338752 /nfs/dbraw/zinc/33/87/52/350338752.db2.gz JRKNQEWIBRPUBM-LBPRGKRZSA-N 1 0 262.357 0.972 50 0 CCAARO C[NH+](C)CCNC(=O)c1c[nH]c(=O)c2ccccc12 ZINC000146946318 350468218 /nfs/dbraw/zinc/46/82/18/350468218.db2.gz CUURSRJDZYKGPE-UHFFFAOYSA-N 1 0 259.309 0.820 50 0 CCAARO Cc1cc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)ccc1F ZINC000150810867 350484199 /nfs/dbraw/zinc/48/41/99/350484199.db2.gz QNNQAZAGRIVSGF-PWSUYJOCSA-N 1 0 252.289 0.473 50 0 CCAARO C[NH+](C)C[C@@H]1CN(C[C@@H](O)COCc2ccco2)CCO1 ZINC000106785925 186135899 /nfs/dbraw/zinc/13/58/99/186135899.db2.gz DUVPWERGIYREQO-UKRRQHHQSA-N 1 0 298.383 0.420 50 0 CCAARO O=C(c1ccco1)N1C[C@H](CO)C2(C1)CC[NH2+]CC2 ZINC000169789446 350840788 /nfs/dbraw/zinc/84/07/88/350840788.db2.gz PPRMMVROXPAQBO-LLVKDONJSA-N 1 0 264.325 0.714 50 0 CCAARO COC(=O)N1CC([NH2+][C@@H]2[C@H]3CCO[C@@H]3C2(C)C)C1 ZINC000170591964 350846567 /nfs/dbraw/zinc/84/65/67/350846567.db2.gz SEEVVJKLNZWFEL-MXWKQRLJSA-N 1 0 254.330 0.840 50 0 CCAARO Cn1ccc(C(=O)NCc2ccc3c(c2)C[NH2+]C3)cc1=O ZINC000188766539 351625893 /nfs/dbraw/zinc/62/58/93/351625893.db2.gz KNJWPPNTCOZEKW-UHFFFAOYSA-N 1 0 283.331 0.919 50 0 CCAARO COC(=O)[C@H](NC1CC[NH+](C(C)C)CC1)[C@@H](C)O ZINC000191962569 351779502 /nfs/dbraw/zinc/77/95/02/351779502.db2.gz WZXCKALGLRFKGY-ZYHUDNBSSA-N 1 0 258.362 0.371 50 0 CCAARO C[C@@H]1C[C@@H](CNS(N)(=O)=O)C[N@@H+]1Cc1ccccc1 ZINC000122115151 187015824 /nfs/dbraw/zinc/01/58/24/187015824.db2.gz PMPPOLPUODHVJS-YPMHNXCESA-N 1 0 283.397 0.690 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CC[C@H]([NH3+])C2)c(F)c1 ZINC000123593255 187099985 /nfs/dbraw/zinc/09/99/85/187099985.db2.gz HWHZEAHTGBTIQH-VIFPVBQESA-N 1 0 258.318 0.856 50 0 CCAARO CN(C)c1ccc(CN2CC[N@H+](C)[C@@H](CO)C2)cn1 ZINC000216385311 351940880 /nfs/dbraw/zinc/94/08/80/351940880.db2.gz JLYJJTWUXODRRS-CYBMUJFWSA-N 1 0 264.373 0.256 50 0 CCAARO C[NH2+]CC(=O)N1CCN(c2ncccc2Cl)CC1 ZINC000195176793 351901678 /nfs/dbraw/zinc/90/16/78/351901678.db2.gz ACDYJHCYTKBNHJ-UHFFFAOYSA-N 1 0 268.748 0.603 50 0 CCAARO [NH3+]Cc1cc(=O)n2cc(Br)ccc2n1 ZINC000218129625 351955032 /nfs/dbraw/zinc/95/50/32/351955032.db2.gz FUUVLQXZVDOYSR-UHFFFAOYSA-N 1 0 254.087 0.916 50 0 CCAARO O=C(NC1CC[NH+](C2CCCC2)CC1)c1cnc[nH]c1=O ZINC000219568231 351968662 /nfs/dbraw/zinc/96/86/62/351968662.db2.gz RTUKEJLUAFDBOK-UHFFFAOYSA-N 1 0 290.367 0.907 50 0 CCAARO OC[C@H](O)c1cc2n(n1)CC[N@@H+](C1CCCC1)C2 ZINC000219885543 351970244 /nfs/dbraw/zinc/97/02/44/351970244.db2.gz ZLRZIETUUQUUDE-ZDUSSCGKSA-N 1 0 251.330 0.667 50 0 CCAARO CC[C@H](CO)Nc1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000220716501 351975015 /nfs/dbraw/zinc/97/50/15/351975015.db2.gz DIFGDWWFKOVWRA-AMDVSUOASA-N 1 0 251.334 0.446 50 0 CCAARO CC[C@@H]1CN(C(=O)NC[C@H]2CCCO2)CC[N@@H+]1C[C@@H](C)O ZINC000221714731 351980105 /nfs/dbraw/zinc/98/01/05/351980105.db2.gz XSMIJWXVVGJOAI-MGPQQGTHSA-N 1 0 299.415 0.652 50 0 CCAARO Cc1nc(N)ncc1C(=O)N1CC([NH+]2CCCCC2)C1 ZINC000223744779 351989091 /nfs/dbraw/zinc/98/90/91/351989091.db2.gz HQHGVRRCIUMMFM-UHFFFAOYSA-N 1 0 275.356 0.678 50 0 CCAARO O=C(CN1CCSC1=O)N[C@@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000225173254 352000125 /nfs/dbraw/zinc/00/01/25/352000125.db2.gz SMCHGFZGKWDNBT-GHMZBOCLSA-N 1 0 283.397 0.898 50 0 CCAARO O=S(=O)(C[C@H]1CCCO1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000229650805 352095294 /nfs/dbraw/zinc/09/52/94/352095294.db2.gz IZLHPCVBWSHTJT-VXGBXAGGSA-N 1 0 274.386 0.275 50 0 CCAARO COc1ccccc1-n1cc(CN2CC[NH2+]CC2)nn1 ZINC000232313872 352143692 /nfs/dbraw/zinc/14/36/92/352143692.db2.gz BWZCWKDIQSCRBC-UHFFFAOYSA-N 1 0 273.340 0.681 50 0 CCAARO C[NH2+]C[C@@H](C)C(=O)N1CCO[C@@](C)(c2cnn(C)c2)C1 ZINC000237176062 352249546 /nfs/dbraw/zinc/24/95/46/352249546.db2.gz QEOSQRXJRCNCMZ-BXUZGUMPSA-N 1 0 280.372 0.350 50 0 CCAARO Cc1cc(C)c(CNC(=O)C[C@H]2CN(C)CC[N@@H+]2C)cn1 ZINC000244882781 352315479 /nfs/dbraw/zinc/31/54/79/352315479.db2.gz XYZDETDYAYCFGI-HNNXBMFYSA-N 1 0 290.411 0.951 50 0 CCAARO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)[C@H]1COCCO1 ZINC000245344069 352317291 /nfs/dbraw/zinc/31/72/91/352317291.db2.gz XFXQFWADZWXKHJ-CHWSQXEVSA-N 1 0 270.373 0.783 50 0 CCAARO Cc1cc(C(=O)N2CCC[NH2+]CC2)ccc1S(N)(=O)=O ZINC000237686394 352279142 /nfs/dbraw/zinc/27/91/42/352279142.db2.gz AAPPNMOFBXNFFO-UHFFFAOYSA-N 1 0 297.380 0.078 50 0 CCAARO C[C@]1(C(=O)N2CCC[C@@H](Cn3cncn3)C2)CC[NH2+]C1 ZINC000237793689 352283566 /nfs/dbraw/zinc/28/35/66/352283566.db2.gz QCXCURUMPZDKTI-OCCSQVGLSA-N 1 0 277.372 0.516 50 0 CCAARO C[C@H](COCC(F)(F)F)NC(=O)[C@@H]1CC[NH2+]C1 ZINC000239882235 352304052 /nfs/dbraw/zinc/30/40/52/352304052.db2.gz DAQJUKJHJRXUJL-HTQZYQBOSA-N 1 0 254.252 0.680 50 0 CCAARO OC[C@]1(O)CCC[N@H+](CCn2cc(Cl)cn2)CC1 ZINC000243915006 352308669 /nfs/dbraw/zinc/30/86/69/352308669.db2.gz BLKXCYLAHSXHLI-LBPRGKRZSA-N 1 0 273.764 0.746 50 0 CCAARO CN(Cc1cc[nH]n1)Cc1nnc([C@H]2C[C@@H]([NH3+])C2)n1C ZINC000244796210 352313453 /nfs/dbraw/zinc/31/34/53/352313453.db2.gz RVDDKLNJUTVITH-AOOOYVTPSA-N 1 0 275.360 0.375 50 0 CCAARO COc1ccc(C(=O)N2C[C@@H](CO)[C@H]([NH+](C)C)C2)cn1 ZINC000257183720 352550271 /nfs/dbraw/zinc/55/02/71/352550271.db2.gz HUFTUTSNMNDYON-NWDGAFQWSA-N 1 0 279.340 0.085 50 0 CCAARO C[C@H]1CCCN(S(=O)(=O)N2CCCC[C@H]2C[NH3+])C1 ZINC000252173304 352513755 /nfs/dbraw/zinc/51/37/55/352513755.db2.gz OKRHMULBXBRZDZ-RYUDHWBXSA-N 1 0 275.418 0.776 50 0 CCAARO Cc1nc(CC2CC[NH+](CCn3cc[nH]c3=O)CC2)no1 ZINC000252484937 352516801 /nfs/dbraw/zinc/51/68/01/352516801.db2.gz GKTOOMADWOVWBY-UHFFFAOYSA-N 1 0 291.355 0.823 50 0 CCAARO COc1ccc(C(=O)N2C[C@@H](CO)[C@H]([NH+](C)C)C2)c(C)c1 ZINC000257188715 352551208 /nfs/dbraw/zinc/55/12/08/352551208.db2.gz MZFBHXKBQYTFSX-SWLSCSKDSA-N 1 0 292.379 0.998 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)COCc2ccccc2)C[C@H]1CO ZINC000257197337 352551640 /nfs/dbraw/zinc/55/16/40/352551640.db2.gz ZWJYQSINHLMEFH-LSDHHAIUSA-N 1 0 292.379 0.584 50 0 CCAARO CCn1cc(S(=O)(=O)N2C[C@H]3CCC[N@@H+]3C[C@H]2C)cn1 ZINC000257365444 352554128 /nfs/dbraw/zinc/55/41/28/352554128.db2.gz SVFTULSAXGTPDK-VXGBXAGGSA-N 1 0 298.412 0.760 50 0 CCAARO CNC(=O)c1cccc(C(=O)N2CCC[C@@H]([NH2+]C)C2)c1 ZINC000151043074 187940141 /nfs/dbraw/zinc/94/01/41/187940141.db2.gz GVNUVQGZMIXVFN-CYBMUJFWSA-N 1 0 275.352 0.870 50 0 CCAARO C[C@@H]1[C@H](Cc2ccccc2)CCN1C(=O)CNC(=O)C[NH3+] ZINC000274451152 353130756 /nfs/dbraw/zinc/13/07/56/353130756.db2.gz SHVOHWRIPFCTLA-OCCSQVGLSA-N 1 0 289.379 0.541 50 0 CCAARO O=C(NCCc1c(F)cccc1F)[C@H]1C[C@H](O)C[NH2+]1 ZINC000277520574 353247982 /nfs/dbraw/zinc/24/79/82/353247982.db2.gz KYVAGKRTVPLVOB-QPUJVOFHSA-N 1 0 270.279 0.346 50 0 CCAARO NC(=O)COc1ccccc1C(=O)N1CCC[C@@H]([NH3+])C1 ZINC000158531548 188380815 /nfs/dbraw/zinc/38/08/15/188380815.db2.gz QKMSBCKNDCYENQ-SNVBAGLBSA-N 1 0 277.324 0.114 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)[C@@H]([NH3+])c2ccccc2)CC1=O ZINC000299741964 354043490 /nfs/dbraw/zinc/04/34/90/354043490.db2.gz AMRICLINZFDWLY-PBOSXPJTSA-N 1 0 287.363 0.812 50 0 CCAARO COC[C@@H]1CN(C(=O)[C@@H]([NH3+])c2ccccc2)CCO1 ZINC000299753638 354047455 /nfs/dbraw/zinc/04/74/55/354047455.db2.gz YVWYRRYUWIEELR-STQMWFEESA-N 1 0 264.325 0.560 50 0 CCAARO COCCOCC[N@@H+]1CC[C@@H]2OCc3cnnn3[C@H]2C1 ZINC000299760849 354048719 /nfs/dbraw/zinc/04/87/19/354048719.db2.gz RMBGSAUZSGUAFH-STQMWFEESA-N 1 0 282.344 0.087 50 0 CCAARO Cc1c(C(=O)NCCC[N@@H+]2CCC[C@H](O)C2)ccn1C ZINC000299769333 354049551 /nfs/dbraw/zinc/04/95/51/354049551.db2.gz MEDMEOYVVRJIEK-ZDUSSCGKSA-N 1 0 279.384 0.910 50 0 CCAARO COCCN1C(=O)N(C(C)C)C(=O)C12CC[NH2+]CC2 ZINC000299767488 354049601 /nfs/dbraw/zinc/04/96/01/354049601.db2.gz HEPLLOXLWYZBBZ-UHFFFAOYSA-N 1 0 269.345 0.428 50 0 CCAARO Cc1nn[nH]c1C(=O)NCC1CC[NH+](CC2CC2)CC1 ZINC000299790004 354052620 /nfs/dbraw/zinc/05/26/20/354052620.db2.gz AOCSHAJHCWYYOV-UHFFFAOYSA-N 1 0 277.372 0.965 50 0 CCAARO COCCNC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1ccccc1 ZINC000299791007 354052815 /nfs/dbraw/zinc/05/28/15/354052815.db2.gz BXBBPFSNGXGBQM-KBPBESRZSA-N 1 0 277.368 0.351 50 0 CCAARO Cn1c2ccc(C[NH2+][C@@H]3CCC(=O)N(C)C3)cc2oc1=O ZINC000328591556 354232270 /nfs/dbraw/zinc/23/22/70/354232270.db2.gz IWWPWUVDUQNCNR-LLVKDONJSA-N 1 0 289.335 0.842 50 0 CCAARO CCN1CCO[C@@H](C(=O)Nc2cccc3c2C[NH2+]CC3)C1 ZINC000375957075 357419523 /nfs/dbraw/zinc/41/95/23/357419523.db2.gz GZFBBWRTEJLNEU-OAHLLOKOSA-N 1 0 289.379 0.992 50 0 CCAARO Cn1cc(S(=O)(=O)N2CC[C@H]([NH+]3CCCCC3)C2)cn1 ZINC000329208611 202231743 /nfs/dbraw/zinc/23/17/43/202231743.db2.gz BTLYSLHXCSLGBM-LBPRGKRZSA-N 1 0 298.412 0.669 50 0 CCAARO c1cnc(N2CCN(CC[NH2+][C@H]3CCSC3)CC2)nc1 ZINC000584889339 359229319 /nfs/dbraw/zinc/22/93/19/359229319.db2.gz ITUQTBXFAWIDPE-ZDUSSCGKSA-N 1 0 293.440 0.694 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CN(C)C(=O)c2cncn2C)C1 ZINC000584891050 359230108 /nfs/dbraw/zinc/23/01/08/359230108.db2.gz CWJDALPQXOEGQJ-LBPRGKRZSA-N 1 0 280.372 0.460 50 0 CCAARO O=c1c2nccnc2ncn1CC[N@H+]1CCCC[C@H]1CO ZINC000584894972 359235417 /nfs/dbraw/zinc/23/54/17/359235417.db2.gz NIWHBRKAMYJJEB-NSHDSACASA-N 1 0 289.339 0.033 50 0 CCAARO C[N@@H+]1C[C@@H]2CCC[C@H]1CN(C(=O)CN1CCOCC1)C2 ZINC000584902314 359243097 /nfs/dbraw/zinc/24/30/97/359243097.db2.gz NPCXYCLKXSJFMA-KBPBESRZSA-N 1 0 281.400 0.261 50 0 CCAARO C[C@@]1(C(=O)NCc2cnc3cnccn23)CCC[NH2+]C1 ZINC000584903244 359244503 /nfs/dbraw/zinc/24/45/03/359244503.db2.gz XNRBMJXXXBVHAB-CQSZACIVSA-N 1 0 273.340 0.735 50 0 CCAARO CCCCNC(=O)[C@H](C)N1CCC[C@](O)(C[NH+](C)C)C1 ZINC000585141951 359252844 /nfs/dbraw/zinc/25/28/44/359252844.db2.gz JPANHIVDIYRGPO-ZFWWWQNUSA-N 1 0 285.432 0.680 50 0 CCAARO O=C(c1ccc(O)cc1F)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000584884256 359222782 /nfs/dbraw/zinc/22/27/82/359222782.db2.gz JYPSPWVAVUHVSV-KBPBESRZSA-N 1 0 294.326 0.812 50 0 CCAARO Cc1n[nH]c(C)c1[C@@H](C)NC(=O)CN1CCC[N@H+](C)CC1 ZINC000584885436 359225077 /nfs/dbraw/zinc/22/50/77/359225077.db2.gz DYOPJCXAOYOEND-LLVKDONJSA-N 1 0 293.415 0.841 50 0 CCAARO COc1cccc2c1ncn(C[C@H](O)C[NH+](C)C)c2=O ZINC000584885386 359225123 /nfs/dbraw/zinc/22/51/23/359225123.db2.gz QOOCLNYWHZPZQR-SNVBAGLBSA-N 1 0 277.324 0.328 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CC[C@](O)(C(F)(F)F)C1 ZINC000261547889 296015610 /nfs/dbraw/zinc/01/56/10/296015610.db2.gz IUZFQMBRZIYVDT-IONNQARKSA-N 1 0 252.236 0.264 50 0 CCAARO C[C@@H]1CCCC[C@@H]1OCCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000299747646 200855699 /nfs/dbraw/zinc/85/56/99/200855699.db2.gz DNYVRGGUJOVKDM-LPWJVIDDSA-N 1 0 270.373 0.421 50 0 CCAARO O=C([C@H]1CCC[N@@H+]1C[C@@H]1CCCCO1)N1CCOCC1 ZINC000068521852 296110244 /nfs/dbraw/zinc/11/02/44/296110244.db2.gz ADHBFVVWONAHJT-UONOGXRCSA-N 1 0 282.384 0.879 50 0 CCAARO OC[C@@H]1C[NH+](CCOCc2ccccc2)C[C@H]1CO ZINC000625707425 368300387 /nfs/dbraw/zinc/30/03/87/368300387.db2.gz TYYNVBMZSTXLBV-GJZGRUSLSA-N 1 0 265.353 0.736 50 0 CCAARO C[C@@H]([NH2+]CCCNS(C)(=O)=O)[C@H](C)n1cccn1 ZINC000069928596 296124102 /nfs/dbraw/zinc/12/41/02/296124102.db2.gz HJIWPLROIAFLKT-MNOVXSKESA-N 1 0 274.390 0.362 50 0 CCAARO C[C@H]1CN(C(=O)[C@H]2CCC[NH2+]2)CCN1CC(F)(F)F ZINC000237630545 189885328 /nfs/dbraw/zinc/88/53/28/189885328.db2.gz KRTXNQAVPJJCDH-VHSXEESVSA-N 1 0 279.306 0.833 50 0 CCAARO OC1CC[NH+](CCCNc2ccncc2F)CC1 ZINC000641302697 376981123 /nfs/dbraw/zinc/98/11/23/376981123.db2.gz NPMGWZUSYSYNKV-UHFFFAOYSA-N 1 0 253.321 0.901 50 0 CCAARO COCCS(=O)(=O)N1C[C@@H]2CCC[N@@H+]2C[C@@H]1C ZINC000106911737 285122330 /nfs/dbraw/zinc/12/23/30/285122330.db2.gz NVBAYFHCQXTKAV-QWRGUYRKSA-N 1 0 262.375 0.131 50 0 CCAARO [NH3+]CCC(=O)NC[C@H]1CCCCN1Cc1cc[nH]n1 ZINC000261677452 285156549 /nfs/dbraw/zinc/15/65/49/285156549.db2.gz ABUGAVAQXFGNMR-GFCCVEGCSA-N 1 0 265.361 0.229 50 0 CCAARO Cc1cc(NC(=O)C(=O)NCC2CC[NH+](C)CC2)no1 ZINC000022998985 256841968 /nfs/dbraw/zinc/84/19/68/256841968.db2.gz JPJHZYQQNFBNAM-UHFFFAOYSA-N 1 0 280.328 0.380 50 0 CCAARO C[C@@H]1C[C@H]([NH3+])CCN1S(=O)(=O)N1CCCCC1 ZINC000131801462 256852273 /nfs/dbraw/zinc/85/22/73/256852273.db2.gz HQFYUTYYNMAHOH-GHMZBOCLSA-N 1 0 261.391 0.529 50 0 CCAARO CCOC(=O)C1CC[NH+]([C@@H]2C[C@H](C(=O)OC)C[C@H]2O)CC1 ZINC000239782581 256868663 /nfs/dbraw/zinc/86/86/63/256868663.db2.gz CPKFIAQAMFUTGG-YNEHKIRRSA-N 1 0 299.367 0.574 50 0 CCAARO Cc1cccc(N2CCN(C(=O)[C@@H]3C[C@H](O)C[NH2+]3)CC2)c1 ZINC000020434238 388795756 /nfs/dbraw/zinc/79/57/56/388795756.db2.gz SDYGQTVPRHDREO-GJZGRUSLSA-N 1 0 289.379 0.366 50 0 CCAARO C[C@@H]1CCC[C@H]1OC[C@@H](O)C[NH+]1CCN(CCO)CC1 ZINC000022917820 388798796 /nfs/dbraw/zinc/79/87/96/388798796.db2.gz CYSUXZOTEMFZIJ-QLFBSQMISA-N 1 0 286.416 0.162 50 0 CCAARO CC(C)CNC(=O)C(=O)NCC1CC[NH+](C)CC1 ZINC000022999070 388800312 /nfs/dbraw/zinc/80/03/12/388800312.db2.gz NIKUALWCUBBLLQ-UHFFFAOYSA-N 1 0 255.362 0.217 50 0 CCAARO CCN1C[C@@H](C(=O)NCC[NH+]2CCC(C)CC2)CC1=O ZINC000046957655 388878265 /nfs/dbraw/zinc/87/82/65/388878265.db2.gz GTALYUIGOFFHNB-ZDUSSCGKSA-N 1 0 281.400 0.703 50 0 CCAARO CCN(CC(N)=O)Cc1ccc(N2CCCC2)nc1 ZINC000188072892 388912409 /nfs/dbraw/zinc/91/24/09/388912409.db2.gz RRWMRDMEEIKTJW-UHFFFAOYSA-N 1 0 262.357 0.989 50 0 CCAARO Nc1n[nH]c(N2CC[NH+](Cc3ccccc3)CC2)n1 ZINC000052530543 388927786 /nfs/dbraw/zinc/92/77/86/388927786.db2.gz VWKYWZGILRQBCP-UHFFFAOYSA-N 1 0 258.329 0.709 50 0 CCAARO COc1c(CNCCS(C)(=O)=O)c(C(C)C)nn1C ZINC000058416409 388935410 /nfs/dbraw/zinc/93/54/10/388935410.db2.gz MQJILHFXODQASN-UHFFFAOYSA-N 1 0 289.401 0.686 50 0 CCAARO Cn1c(CN2CCOCC2)nnc1[C@H]1CCC[N@H+](C)C1 ZINC000072419995 388962466 /nfs/dbraw/zinc/96/24/66/388962466.db2.gz XJZAJWZQKOFEFM-LBPRGKRZSA-N 1 0 279.388 0.457 50 0 CCAARO CCN(C)Cc1cc2n(n1)CC[N@H+](CCC(N)=O)C2 ZINC000072480518 388965306 /nfs/dbraw/zinc/96/53/06/388965306.db2.gz GTMGTNQPNWPUTN-UHFFFAOYSA-N 1 0 265.361 0.026 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CCC[C@H]1C[NH3+] ZINC000061884029 388938033 /nfs/dbraw/zinc/93/80/33/388938033.db2.gz ILCFWPRSJGDFFK-UWVGGRQHSA-N 1 0 272.374 0.432 50 0 CCAARO COCCOCC(=O)N1CC[C@@]2(C1)CCC[NH2+]C2 ZINC000067894461 388946931 /nfs/dbraw/zinc/94/69/31/388946931.db2.gz WYTMQHVILGNXAQ-ZDUSSCGKSA-N 1 0 256.346 0.252 50 0 CCAARO C[C@H](Sc1nnc(C[NH3+])n1C)C(=O)N1CCCC1 ZINC000071373700 388957530 /nfs/dbraw/zinc/95/75/30/388957530.db2.gz KLMGDLCADGPERN-QMMMGPOBSA-N 1 0 269.374 0.377 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2CCCN(C(N)=O)C2)C[C@@H]1[NH+](C)C ZINC000078894704 388990914 /nfs/dbraw/zinc/99/09/14/388990914.db2.gz FOBIFMRCNBBONG-UTUOFQBUSA-N 1 0 282.388 0.186 50 0 CCAARO CC[C@@H]1CCCC[N@@H+]1CCNC(=O)[C@@H]1COCCO1 ZINC000079095717 388993567 /nfs/dbraw/zinc/99/35/67/388993567.db2.gz XFXQFWADZWXKHJ-OLZOCXBDSA-N 1 0 270.373 0.783 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C1 ZINC000191330827 389009888 /nfs/dbraw/zinc/00/98/88/389009888.db2.gz STELFMBSCURUCT-SNVBAGLBSA-N 1 0 275.308 0.581 50 0 CCAARO CC(C)(C[N@@H+]1CC[C@@]2(C1)CCCNC2=O)N1CCOCC1 ZINC000091645829 389023911 /nfs/dbraw/zinc/02/39/11/389023911.db2.gz CNKCRDDOMYKPBK-MRXNPFEDSA-N 1 0 295.427 0.699 50 0 CCAARO CCC[C@H]1CN(C(C)=O)C[C@@H]1NC(=O)C[NH+](C)C ZINC000092046002 389027268 /nfs/dbraw/zinc/02/72/68/389027268.db2.gz CQYVMKWCDXWAQN-RYUDHWBXSA-N 1 0 255.362 0.311 50 0 CCAARO CC[C@@H](O)C[N@@H+]1CCC[C@H](CNS(=O)(=O)C(C)C)C1 ZINC000095415718 389041862 /nfs/dbraw/zinc/04/18/62/389041862.db2.gz PAPKRQQBMRRNGU-CHWSQXEVSA-N 1 0 292.445 0.797 50 0 CCAARO CC(C)[N@@H+]1CC[C@@H](CN(C)C(=O)c2cn[nH]n2)C1 ZINC000299787511 389042143 /nfs/dbraw/zinc/04/21/43/389042143.db2.gz OMHKXWJZEBZRQW-JTQLQIEISA-N 1 0 251.334 0.607 50 0 CCAARO CC(C)(C)OC(=O)N1CCN([C@@H]2CCC[NH2+]C2)C(=O)C1 ZINC000095883637 389042279 /nfs/dbraw/zinc/04/22/79/389042279.db2.gz SCLHAIIXTBSBOP-LLVKDONJSA-N 1 0 283.372 0.818 50 0 CCAARO C[N@H+](CCN1CCOCC1)[C@@H]1Cc2ccccc2[C@@H]1O ZINC000095987230 389043664 /nfs/dbraw/zinc/04/36/64/389043664.db2.gz IZLMUVQGPNKVDN-CVEARBPZSA-N 1 0 276.380 0.909 50 0 CCAARO Cc1cccc(CC[NH+]2C[C@@H]3C[N@@H+](C)C[C@]3(C(=O)[O-])C2)n1 ZINC000096136165 389045092 /nfs/dbraw/zinc/04/50/92/389045092.db2.gz NKRGTIODZUVVPX-BBRMVZONSA-N 1 0 289.379 0.881 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1C(=O)c1ncncc1Cl ZINC000237127899 389182699 /nfs/dbraw/zinc/18/26/99/389182699.db2.gz HMEACVJSOJKLPI-QMMMGPOBSA-N 1 0 254.721 0.954 50 0 CCAARO CN(C(=O)CN1C(=O)NC(=O)C1(C)C)C1CCC([NH3+])CC1 ZINC000237208810 389184394 /nfs/dbraw/zinc/18/43/94/389184394.db2.gz VGDNMCIHZBNCBH-UHFFFAOYSA-N 1 0 296.371 0.045 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1nnc2ccccc2c1O ZINC000125312394 389164981 /nfs/dbraw/zinc/16/49/81/389164981.db2.gz VLUNHXIZDIFUMQ-SECBINFHSA-N 1 0 272.308 0.357 50 0 CCAARO C[C@H](OC[C@@H]1CCCO1)C(=O)N1CC[C@H]([NH3+])C[C@@H]1C ZINC000408519125 389373178 /nfs/dbraw/zinc/37/31/78/389373178.db2.gz APLSFQPWJNOJKR-CYDGBPFRSA-N 1 0 270.373 0.909 50 0 CCAARO O=C(NCC1(c2ccc(F)cc2)CC1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000269211150 389407532 /nfs/dbraw/zinc/40/75/32/389407532.db2.gz AWSXIVJDBYAGFJ-QWHCGFSZSA-N 1 0 278.327 0.696 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](C(=O)N2CCNC(=O)[C@H]2c2ccccc2)C1 ZINC000269211978 389407612 /nfs/dbraw/zinc/40/76/12/389407612.db2.gz CWFMOGFLJZHYAK-MGPQQGTHSA-N 1 0 287.363 0.814 50 0 CCAARO O=C(NC[C@H](O)c1ccc(Cl)cc1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000269228456 389409048 /nfs/dbraw/zinc/40/90/48/389409048.db2.gz NQMGKKADPNMCKE-UTUOFQBUSA-N 1 0 284.743 0.212 50 0 CCAARO [NH3+]CCNS(=O)(=O)Cc1cccc2cccnc21 ZINC000170050980 389455086 /nfs/dbraw/zinc/45/50/86/389455086.db2.gz GGJCJVWYYQSHHC-UHFFFAOYSA-N 1 0 265.338 0.613 50 0 CCAARO Cc1ccc(C(=O)N2CC[NH2+]C[C@H]2C)cc1S(N)(=O)=O ZINC000179105999 389638029 /nfs/dbraw/zinc/63/80/29/389638029.db2.gz CNPTWFNTRGKGSM-SNVBAGLBSA-N 1 0 297.380 0.076 50 0 CCAARO O=C(Cn1ccnn1)NCC1CC[NH+](CC2CC2)CC1 ZINC000426409297 389665235 /nfs/dbraw/zinc/66/52/35/389665235.db2.gz JSOLOGMMZJBGGK-UHFFFAOYSA-N 1 0 277.372 0.516 50 0 CCAARO CC(C)n1ccc(C(=O)NC[C@H]2COCC[N@H+](C)C2)n1 ZINC000426502822 389669775 /nfs/dbraw/zinc/66/97/75/389669775.db2.gz BSGAPCCELCAEFS-GFCCVEGCSA-N 1 0 280.372 0.772 50 0 CCAARO CC(C)[N@@H+]1CCC[C@H](C(=O)NCCn2ccnn2)C1 ZINC000426504640 389670280 /nfs/dbraw/zinc/67/02/80/389670280.db2.gz SGTIRWNXLYRSJD-LBPRGKRZSA-N 1 0 265.361 0.515 50 0 CCAARO CC(C)n1ccc(C(=O)NC[C@@H]2COCC[N@H+](C)C2)n1 ZINC000426502823 389670317 /nfs/dbraw/zinc/67/03/17/389670317.db2.gz BSGAPCCELCAEFS-LBPRGKRZSA-N 1 0 280.372 0.772 50 0 CCAARO COc1cccc(C(=O)N(C)C[C@H](C)O)c1OCCC[NH3+] ZINC000426510340 389670625 /nfs/dbraw/zinc/67/06/25/389670625.db2.gz ZBSSQIBNEBFDBN-NSHDSACASA-N 1 0 296.367 0.876 50 0 CCAARO C[NH+]1CCN(CCNC(=O)[C@@H]2C[C@@H]2c2ccco2)CC1 ZINC000095385599 184960448 /nfs/dbraw/zinc/96/04/48/184960448.db2.gz OTHOGKVKPQPPNY-QWHCGFSZSA-N 1 0 277.368 0.747 50 0 CCAARO C[C@H]([C@H](C)[NH2+]CCCS(=O)(=O)N(C)C)n1cccn1 ZINC000071882071 299607856 /nfs/dbraw/zinc/60/78/56/299607856.db2.gz KPWMLSADVVEVNU-NWDGAFQWSA-N 1 0 288.417 0.704 50 0 CCAARO C[NH+](C)[C@H]1CN(C(=O)Cc2cccs2)C[C@@H]1O ZINC000554898446 390445495 /nfs/dbraw/zinc/44/54/95/390445495.db2.gz DPOHDQSPLLOOER-QWRGUYRKSA-N 1 0 254.355 0.424 50 0 CCAARO O=C(Cn1cncn1)N1CCC[C@H](Oc2ccncc2)C1 ZINC000575606251 390843355 /nfs/dbraw/zinc/84/33/55/390843355.db2.gz TVZTWAULRHOQAC-ZDUSSCGKSA-N 1 0 287.323 0.743 50 0 CCAARO Cc1cnn(CC[N@@H+]2CCC[C@H](n3cc(CO)nn3)C2)c1 ZINC000549832558 286101087 /nfs/dbraw/zinc/10/10/87/286101087.db2.gz JCYRYAQRBJVQKY-AWEZNQCLSA-N 1 0 290.371 0.612 50 0 CCAARO COCCC1(C[NH2+][C@@H]2CCS(=O)(=O)C2)CCC1 ZINC000097054658 292307821 /nfs/dbraw/zinc/30/78/21/292307821.db2.gz GABGBEYJBKAKLX-LLVKDONJSA-N 1 0 261.387 0.970 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)N1CCO[C@H]([C@H]2CCCO2)C1 ZINC000237306997 286672521 /nfs/dbraw/zinc/67/25/21/286672521.db2.gz LBCOABMICYISHO-TUAOUCFPSA-N 1 0 288.413 0.473 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)Nc1cccc(F)c1 ZINC000005184129 170074342 /nfs/dbraw/zinc/07/43/42/170074342.db2.gz XSMCREYDUUZVLH-UHFFFAOYSA-N 1 0 267.304 0.832 50 0 CCAARO CC1(C)C(=O)NCCN1C(=O)CCC1CC[NH2+]CC1 ZINC000113214201 411703478 /nfs/dbraw/zinc/70/34/78/411703478.db2.gz QHADPZGLDCSKIW-UHFFFAOYSA-N 1 0 267.373 0.503 50 0 CCAARO C[C@H](C[N@@H+]1CCc2ccccc2C1)NCc1nc(N)n[nH]1 ZINC000534575988 411827547 /nfs/dbraw/zinc/82/75/47/411827547.db2.gz GJDZMBCPUGDTKP-LLVKDONJSA-N 1 0 286.383 0.923 50 0 CCAARO CCCC(=O)N1CCC([NH2+]Cc2nc(N)n[nH]2)CC1 ZINC000534637758 411829115 /nfs/dbraw/zinc/82/91/15/411829115.db2.gz AAQJKMKSSKPANZ-UHFFFAOYSA-N 1 0 266.349 0.268 50 0 CCAARO C[N@H+](CC(=O)NCc1nnc(N)s1)C1CCCC1 ZINC000534646040 411829566 /nfs/dbraw/zinc/82/95/66/411829566.db2.gz GUQMWHRMHXZGRM-UHFFFAOYSA-N 1 0 269.374 0.611 50 0 CCAARO COC(=O)CCCNC(=O)C[N@@H+]1CCC[C@@H](C)C1 ZINC000040466027 174275005 /nfs/dbraw/zinc/27/50/05/174275005.db2.gz OQDKODBOSJCPCO-LLVKDONJSA-N 1 0 256.346 0.788 50 0 CCAARO C[C@@H]1C[C@H](C)C[N@@H+](CCNc2ccc3nnnn3n2)C1 ZINC000040539349 174322157 /nfs/dbraw/zinc/32/21/57/174322157.db2.gz XRBAXIGJHDZGRK-PHIMTYICSA-N 1 0 275.360 0.909 50 0 CCAARO [NH3+]CCNC(=O)[C@@H]1CC(=O)N(Cc2ccccc2)C1 ZINC000041127986 174490030 /nfs/dbraw/zinc/49/00/30/174490030.db2.gz DEZOBKXARDOVKG-GFCCVEGCSA-N 1 0 261.325 0.110 50 0 CCAARO CC[C@H]1CN(C(=O)C2(C[NH3+])CCOCC2)CCO1 ZINC000044762794 175246661 /nfs/dbraw/zinc/24/66/61/175246661.db2.gz PLGMFNVLGDRCHE-NSHDSACASA-N 1 0 256.346 0.379 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2C[NH2+]CCO2)[C@H](c2ccccc2)CO1 ZINC000187898962 296901292 /nfs/dbraw/zinc/90/12/92/296901292.db2.gz HPNMHUNNXMMLIU-VHDGCEQUSA-N 1 0 290.363 0.963 50 0 CCAARO Cc1ncsc1C(=O)NCCCN1CC[NH+](C)CC1 ZINC000046744220 175398780 /nfs/dbraw/zinc/39/87/80/175398780.db2.gz KIESVUJTHMJDTM-UHFFFAOYSA-N 1 0 282.413 0.819 50 0 CCAARO O=C1NC(=O)[C@](Cc2cccc(F)c2)(C2CC[NH2+]CC2)N1 ZINC000067883785 175799352 /nfs/dbraw/zinc/79/93/52/175799352.db2.gz ZZAZDGLWQGBVGB-HNNXBMFYSA-N 1 0 291.326 0.946 50 0 CCAARO COCc1nnc(C(=O)N(C)C[C@@H]2CCCC[N@@H+]2C)o1 ZINC000071760106 176261320 /nfs/dbraw/zinc/26/13/20/176261320.db2.gz GBXYNOIWVLHEHN-JTQLQIEISA-N 1 0 282.344 0.772 50 0 CCAARO Cc1ccc(NC(=O)C(=O)NC[C@H](O)C[NH+](C)C)cc1F ZINC000071793088 176263874 /nfs/dbraw/zinc/26/38/74/176263874.db2.gz STNAHSGWWNSFLK-NSHDSACASA-N 1 0 297.330 0.111 50 0 CCAARO CN1CCO[C@H](C[NH2+]C[C@H](O)COc2ccc(F)cc2)C1 ZINC000071877192 176286467 /nfs/dbraw/zinc/28/64/67/176286467.db2.gz UZEUBKOZWDBLBJ-DZGCQCFKSA-N 1 0 298.358 0.486 50 0 CCAARO CCCn1nccc1C(=O)N1CCC[C@@](O)(C[NH+](C)C)C1 ZINC000072148476 176325722 /nfs/dbraw/zinc/32/57/22/176325722.db2.gz QYHDLMWEYAQHKI-OAHLLOKOSA-N 1 0 294.399 0.822 50 0 CCAARO Cn1cc(NC(=O)CN2CCC[C@@H]([NH+](C)C)CC2)cn1 ZINC000072156205 176328897 /nfs/dbraw/zinc/32/88/97/176328897.db2.gz ZCHFGVSRRSVISI-CYBMUJFWSA-N 1 0 279.388 0.775 50 0 CCAARO C[C@@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000072270602 176354721 /nfs/dbraw/zinc/35/47/21/176354721.db2.gz XCFDXHXMGGWXBL-STQMWFEESA-N 1 0 292.383 0.836 50 0 CCAARO CC[N@H+](CC(=O)N1C[C@@H](C)O[C@H](C)C1)CC(C)(C)O ZINC000072305164 176365855 /nfs/dbraw/zinc/36/58/55/176365855.db2.gz QBUSQODOCJJTSI-VXGBXAGGSA-N 1 0 272.389 0.715 50 0 CCAARO O=C(Cc1cccc(Cl)c1)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077407818 177263936 /nfs/dbraw/zinc/26/39/36/177263936.db2.gz FBJQBUNHFRLRAX-VXGBXAGGSA-N 1 0 268.744 0.722 50 0 CCAARO O=C1NC2(CC[NH2+]CC2)C(=O)N1CCCc1cccnc1 ZINC000077487223 177274293 /nfs/dbraw/zinc/27/42/93/177274293.db2.gz CELZFIHIWGVEDP-UHFFFAOYSA-N 1 0 288.351 0.688 50 0 CCAARO Cc1cc(NC(=O)NCC2CC[NH+](CCO)CC2)no1 ZINC000078806258 177390977 /nfs/dbraw/zinc/39/09/77/177390977.db2.gz PCDGDJCBAURFQB-UHFFFAOYSA-N 1 0 282.344 0.809 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N1CCN([C@H]2CCC[C@@H]2O)CC1 ZINC000084575473 544491693 /nfs/dbraw/zinc/49/16/93/544491693.db2.gz AVXWZSVKESGODD-KBPBESRZSA-N 1 0 283.416 0.384 50 0 CCAARO C[N@@H+]1C[C@H](NC(=O)COc2cccc(Cl)c2)C[C@H]1CO ZINC000222349683 544820590 /nfs/dbraw/zinc/82/05/90/544820590.db2.gz RFAWFIUKMMYZFV-NEPJUHHUSA-N 1 0 298.770 0.900 50 0 CCAARO C[N@@H+]1CCCN(c2n[nH]c(Br)n2)CC1 ZINC000263584730 544944099 /nfs/dbraw/zinc/94/40/99/544944099.db2.gz UZUCUIYKKZLSPN-UHFFFAOYSA-N 1 0 260.139 0.709 50 0 CCAARO CCCn1ccnc1CNC(=O)c1cnc(C)[nH]c1=O ZINC000218940347 262348137 /nfs/dbraw/zinc/34/81/37/262348137.db2.gz YQPHOXYZYDLHSH-UHFFFAOYSA-N 1 0 275.312 0.615 50 0 CCAARO CCC[C@H](CNC(=O)c1nnc2nc(C)ccn21)[NH+](C)C ZINC000426697253 276041993 /nfs/dbraw/zinc/04/19/93/276041993.db2.gz BOWITQUDELUXRF-LLVKDONJSA-N 1 0 290.371 0.893 50 0 CCAARO CC(C)(C)OC(=O)N1CC2(C1)[C@H]([NH3+])CCS2(=O)=O ZINC000072267139 278380450 /nfs/dbraw/zinc/38/04/50/278380450.db2.gz WMBSIHWRPQTLQI-MRVPVSSYSA-N 1 0 276.358 0.122 50 0 CCAARO CC[NH+]1CCN(CC(=O)N2CC(C)(C)[C@@](C)(O)C2)CC1 ZINC000091908288 279351717 /nfs/dbraw/zinc/35/17/17/279351717.db2.gz ZBQRYWIWTLVPBA-HNNXBMFYSA-N 1 0 283.416 0.243 50 0 CCAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1c1ncncc1C(C)C ZINC000091645369 279492928 /nfs/dbraw/zinc/49/29/28/279492928.db2.gz ISJFBZBSPZRDDF-JQWIXIFHSA-N 1 0 277.372 0.642 50 0 CCAARO C[C@H]1CCCN(C(=O)c2cccn(C)c2=O)[C@@H]1C[NH3+] ZINC000299740422 279665030 /nfs/dbraw/zinc/66/50/30/279665030.db2.gz ZQANFYLYJILWLC-CMPLNLGQSA-N 1 0 263.341 0.585 50 0 CCAARO [NH3+][C@H]1CC[C@@H](n2cc(C(=O)N3CCCOCC3)nn2)CC1 ZINC000247709592 279690618 /nfs/dbraw/zinc/69/06/18/279690618.db2.gz IBZDKTPPZJEACV-TXEJJXNPSA-N 1 0 293.371 0.583 50 0 CCAARO CCO[C@@H]1C[C@@H](O)C12CCN(C(=O)[C@H]1CCC[NH2+]C1)CC2 ZINC000246538828 279824385 /nfs/dbraw/zinc/82/43/85/279824385.db2.gz GJPVDTJKWPXDNM-BFHYXJOUSA-N 1 0 296.411 0.765 50 0 CCAARO Cn1ccccc1=[N+]1CCN(c2ncccn2)CC1 ZINC000058369381 280181132 /nfs/dbraw/zinc/18/11/32/280181132.db2.gz PWKGLAOHLWDKFG-UHFFFAOYSA-N 1 0 256.333 0.628 50 0 CCAARO Cc1cc(C(=O)N(C)[C@H]2CC[NH2+]C2)ccc1S(N)(=O)=O ZINC000408513555 280320967 /nfs/dbraw/zinc/32/09/67/280320967.db2.gz XVHIQUUYWHCKCC-NSHDSACASA-N 1 0 297.380 0.076 50 0 CCAARO [NH3+][C@H]1C2CN3CC1(Cc1ccccc1)CN(C2)CC3 ZINC000019370252 295332501 /nfs/dbraw/zinc/33/25/01/295332501.db2.gz IKQFRJIKVNYDKF-PCKAHOCUSA-N 1 0 257.381 0.804 50 0 biogenic CCAARO Cc1cc(C(=O)NC[C@H](C(C)C)N2CC[NH+](C)CC2)on1 ZINC000042579774 301133716 /nfs/dbraw/zinc/13/37/16/301133716.db2.gz WCCWWQRWRXXYLM-CYBMUJFWSA-N 1 0 294.399 0.985 50 0 CCAARO Cc1cc(NC(=O)[C@H](C)N2CCO[C@@H](C[NH+](C)C)C2)on1 ZINC000229535983 301359176 /nfs/dbraw/zinc/35/91/76/301359176.db2.gz ARJPTMIXUUAMHN-RYUDHWBXSA-N 1 0 296.371 0.572 50 0 CCAARO NC(=O)NC(=O)CC[N@@H+]1CCS[C@@H]2CCCC[C@@H]21 ZINC000177204582 303268916 /nfs/dbraw/zinc/26/89/16/303268916.db2.gz CNMBEHFMWQISNQ-VHSXEESVSA-N 1 0 271.386 0.931 50 0 CCAARO NC(=O)[C@@H]1C[C@@H]2CCC[N@@H+]2[C@@]12c1ccccc1NC2=O ZINC000049543507 303315284 /nfs/dbraw/zinc/31/52/84/303315284.db2.gz HMDJUTVJZJYCLY-ZSGNIPIJSA-N 1 0 271.320 0.804 50 0 biogenic CCAARO COC(=O)c1cc(O)cc(C(=O)N2C[C@@H]3CC[NH2+][C@@H]3C2)c1 ZINC000534575977 328309922 /nfs/dbraw/zinc/30/99/22/328309922.db2.gz WPQCPPVOYVJCPS-TVQRCGJNSA-N 1 0 290.319 0.613 50 0 CCAARO O=C([C@H]1CCC[NH2+]C1)N1CCC2(COC(=O)O2)CC1 ZINC000534645900 328331073 /nfs/dbraw/zinc/33/10/73/328331073.db2.gz UASAZDIQDLMEIS-JTQLQIEISA-N 1 0 268.313 0.514 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)COCC(F)(F)C(F)F ZINC000534631684 328331455 /nfs/dbraw/zinc/33/14/55/328331455.db2.gz LTUDCIVHVRTGNG-BQBZGAKWSA-N 1 0 288.241 0.006 50 0 CCAARO [NH3+][C@@H]1CCN(S(=O)(=O)CCOc2ccccc2)C1 ZINC000534639254 328335195 /nfs/dbraw/zinc/33/51/95/328335195.db2.gz WXQWVOGJHSANME-LLVKDONJSA-N 1 0 270.354 0.428 50 0 CCAARO CCc1nc(S(=O)(=O)N2CCC[C@@]3(CC[NH2+]C3)C2)c[nH]1 ZINC000534653066 328338215 /nfs/dbraw/zinc/33/82/15/328338215.db2.gz PTPOQBVDMTXIGC-ZDUSSCGKSA-N 1 0 298.412 0.736 50 0 CCAARO C[C@@H](CCNC(=O)C1(C)COC1)[NH+]1CCN(C)CC1 ZINC000534658954 328341947 /nfs/dbraw/zinc/34/19/47/328341947.db2.gz PFEGQQKMONVKSF-LBPRGKRZSA-N 1 0 269.389 0.165 50 0 CCAARO CC(C)[C@H](CNC(=O)c1c[nH]c(=O)cn1)[NH+](C)C ZINC000534648606 328343740 /nfs/dbraw/zinc/34/37/40/328343740.db2.gz MJWOCPVYIDEKLG-JTQLQIEISA-N 1 0 252.318 0.086 50 0 CCAARO CCn1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)cc1=O ZINC000534659689 328342402 /nfs/dbraw/zinc/34/24/02/328342402.db2.gz BFWFEKZWOXCLGH-KPWCQOOUSA-N 1 0 287.363 0.691 50 0 CCAARO [NH3+]CC[C@@H]1CN(C(=O)c2cncc(F)c2)CCO1 ZINC000534647329 328342659 /nfs/dbraw/zinc/34/26/59/328342659.db2.gz HZJZUQNIVMNWOA-LLVKDONJSA-N 1 0 253.277 0.411 50 0 CCAARO CSc1ncc(CNC(=O)[C@@H]2C=CC[NH2+]2)n1C ZINC000534655161 328339231 /nfs/dbraw/zinc/33/92/31/328339231.db2.gz WCVVJFQPYMRDCU-VIFPVBQESA-N 1 0 252.343 0.286 50 0 CCAARO O=C(NCc1cnc2cnccn12)[C@H]1CCC[NH2+]C1 ZINC000534649331 328343931 /nfs/dbraw/zinc/34/39/31/328343931.db2.gz SBVAHOCJILXCLC-JTQLQIEISA-N 1 0 259.313 0.345 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)N1C[C@@H]2CC[NH2+][C@@H]2C1 ZINC000050252953 328392765 /nfs/dbraw/zinc/39/27/65/328392765.db2.gz KEFCBAZQCMFPPP-WDEREUQCSA-N 1 0 284.385 0.019 50 0 CCAARO C[NH+](C)C[C@@H]1CCN(S(=O)(=O)N2CCCCC2)C1 ZINC000358505300 521848122 /nfs/dbraw/zinc/84/81/22/521848122.db2.gz SGZRWYCTQYYYKH-LBPRGKRZSA-N 1 0 275.418 0.601 50 0 CCAARO [NH3+][C@@H]1CCC[C@@H]1C(=O)N1CCN(Cc2ccccn2)CC1 ZINC000085367486 527350928 /nfs/dbraw/zinc/35/09/28/527350928.db2.gz GAZWGONFGNGZMF-LSDHHAIUSA-N 1 0 288.395 0.853 50 0 CCAARO CCC[NH+]1CCC(CNC(=O)c2[nH]nnc2C)CC1 ZINC000193963659 528188162 /nfs/dbraw/zinc/18/81/62/528188162.db2.gz YLHCBAHCRBCXPJ-UHFFFAOYSA-N 1 0 265.361 0.965 50 0 CCAARO CNC(=O)C[C@@H]1CC[N@H+](Cc2[nH]cc(C)c(=O)c2C)C1 ZINC000670435750 545234714 /nfs/dbraw/zinc/23/47/14/545234714.db2.gz IOGPYWCRJPGZIS-LBPRGKRZSA-N 1 0 277.368 0.950 50 0 CCAARO CN(C[C@@]1(C)CC[N@H+](C)C1)c1cncc(C(N)=O)n1 ZINC000670439365 545235030 /nfs/dbraw/zinc/23/50/30/545235030.db2.gz PCJCTOLRZRDUAH-ZDUSSCGKSA-N 1 0 263.345 0.354 50 0 CCAARO CSCC(=O)NCCC[N@@H+]1CCCC[C@H]1CO ZINC000670443012 545235326 /nfs/dbraw/zinc/23/53/26/545235326.db2.gz OELPWBDSOXCUJB-NSHDSACASA-N 1 0 260.403 0.703 50 0 CCAARO COCCn1cnnc1CNC(=O)[C@@H]1CCCCC[N@@H+]1C ZINC000670469945 545237383 /nfs/dbraw/zinc/23/73/83/545237383.db2.gz JHWXPBZDWXJKHZ-LBPRGKRZSA-N 1 0 295.387 0.415 50 0 CCAARO COC[C@@H](C)CC(=O)Nc1ccn([C@@H]2CC[NH2+]C2)n1 ZINC000547691414 567945684 /nfs/dbraw/zinc/94/56/84/567945684.db2.gz SSLJSZUNENDEAL-WDEREUQCSA-N 1 0 266.345 1.029 50 0 CCAARO CC(C)(C[NH+]1CCCCCC1)NC(=O)[C@H]1CNC(=O)C1 ZINC000952969141 614089126 /nfs/dbraw/zinc/08/91/26/614089126.db2.gz HUVQKYBQHNJBQR-GFCCVEGCSA-N 1 0 281.400 0.893 50 0 CCAARO CC1=C(C(=O)NCC[C@@H]2CCC[N@H+]2C)OCCO1 ZINC000952976454 614949997 /nfs/dbraw/zinc/94/99/97/614949997.db2.gz NNMUVHMDJHUJSL-NSHDSACASA-N 1 0 254.330 0.865 50 0 CCAARO CN(C)c1ccc(NC(=O)C[C@@]2(O)CCC[NH2+]C2)nc1 ZINC000888096789 616017707 /nfs/dbraw/zinc/01/77/07/616017707.db2.gz QTQUFCGHSXEUOB-AWEZNQCLSA-N 1 0 278.356 0.591 50 0 CCAARO C[NH+]1CCN(c2cnn(C[C@@H]3CCCO3)c(=O)c2)CC1 ZINC000023505429 623492677 /nfs/dbraw/zinc/49/26/77/623492677.db2.gz SRZDLRAKAQGKPB-ZDUSSCGKSA-N 1 0 278.356 0.174 50 0 CCAARO Cn1cncc1C(=O)NCC1(C[NH+]2CCN(C)CC2)CC1 ZINC000299778164 625662959 /nfs/dbraw/zinc/66/29/59/625662959.db2.gz PMIOZHOHVIZJFI-UHFFFAOYSA-N 1 0 291.399 0.178 50 0 CCAARO CN(CCN1CCCCC1=O)Cc1cc2n(n1)CC[NH2+]C2 ZINC000072148789 638692219 /nfs/dbraw/zinc/69/22/19/638692219.db2.gz FQBMJKBPXZGURI-UHFFFAOYSA-N 1 0 291.399 0.431 50 0 CCAARO [NH3+]C[C@H]1CC(C(=O)NCC[C@@H]2CCCCO2)=NO1 ZINC000852885175 644041999 /nfs/dbraw/zinc/04/19/99/644041999.db2.gz SHOPHYZIGDSYKN-VHSXEESVSA-N 1 0 255.318 0.165 50 0 CCAARO C[C@@H](Cn1cncn1)C(=O)N1CC([NH+]2CCCCC2)C1 ZINC000952962836 649613144 /nfs/dbraw/zinc/61/31/44/649613144.db2.gz HKKBXTVUDVZHFO-LBPRGKRZSA-N 1 0 277.372 0.611 50 0 CCAARO O=C(NCC1CC[NH+](CCO)CC1)[C@H]1CC12CC2 ZINC000952968587 649613224 /nfs/dbraw/zinc/61/32/24/649613224.db2.gz MJRFPWRVISUCEW-GFCCVEGCSA-N 1 0 252.358 0.607 50 0 CCAARO COc1ncc(C[NH2+]CCN2CCC[C@@H](CO)C2)cn1 ZINC000952985362 649614793 /nfs/dbraw/zinc/61/47/93/649614793.db2.gz VKTRQJQICGEYQS-GFCCVEGCSA-N 1 0 280.372 0.279 50 0 CCAARO C[NH+](C)C[C@H]1COCCN(CC(C)(C)N2CCOCC2)C1 ZINC000823690218 821532183 /nfs/dbraw/zinc/53/21/83/821532183.db2.gz PJCGXFUDNJIOFE-OAHLLOKOSA-N 1 0 299.459 0.607 50 0 CCAARO C[NH+](C)[C@H]1CN(Cc2cnccc2Cl)C[C@@H]1O ZINC000823730003 821536437 /nfs/dbraw/zinc/53/64/37/821536437.db2.gz AJRMHAHMXPJHEI-RYUDHWBXSA-N 1 0 255.749 0.842 50 0 CCAARO COCC1(C(=O)NCCC[N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000824347372 821627853 /nfs/dbraw/zinc/62/78/53/821627853.db2.gz ZDNIVGRTXRLLIA-GFCCVEGCSA-N 1 0 270.373 0.376 50 0 CCAARO NC(=O)CN1CCC([NH2+]C2CSCCSC2)CC1 ZINC000826838705 821674173 /nfs/dbraw/zinc/67/41/73/821674173.db2.gz MIYWPGXGBNBHST-UHFFFAOYSA-N 1 0 289.470 0.374 50 0 CCAARO Cc1ncn(CCNC(=O)CN(C)C2CC[NH2+]CC2)c1C ZINC000827825805 821697969 /nfs/dbraw/zinc/69/79/69/821697969.db2.gz ZTWKUNLDJKMPRA-UHFFFAOYSA-N 1 0 293.415 0.300 50 0 CCAARO CC(C)N1CCNC(=O)[C@@H]1Cc1nc(-c2ccco2)n[nH]1 ZINC000828314949 821758624 /nfs/dbraw/zinc/75/86/24/821758624.db2.gz FEVDGCCGNDDASZ-JTQLQIEISA-N 1 0 289.339 0.816 50 0 CCAARO OCCO[C@@H]1COCC[C@H]1[NH2+]C1CSCCSC1 ZINC000828771365 821824892 /nfs/dbraw/zinc/82/48/92/821824892.db2.gz XULMFSYDKHPEIJ-VXGBXAGGSA-N 1 0 293.454 0.591 50 0 CCAARO COCC(=O)N[C@@H]1C[N@H+](CCC(C)C)CC[C@@H]1CO ZINC000581799366 822277573 /nfs/dbraw/zinc/27/75/73/822277573.db2.gz SPCRTYJJJREVRW-CHWSQXEVSA-N 1 0 272.389 0.478 50 0 CCAARO NC(=O)[C@H]1C[N@H+](C[C@@H]2CC3CCC2CC3)CCO1 ZINC000585116972 839605355 /nfs/dbraw/zinc/60/53/55/839605355.db2.gz NYQDIUHJMNGTGI-IFWUJCSASA-N 1 0 252.358 0.999 50 0 CCAARO CCC[C@H](C)NC(=O)[C@@H]1CCC[N@H+](C[C@H](O)[C@@H](C)O)C1 ZINC000585117318 839607925 /nfs/dbraw/zinc/60/79/25/839607925.db2.gz YINZXNCJXOKTGB-DGAVXFQQSA-N 1 0 286.416 0.745 50 0 CCAARO O=c1c2c(F)cccc2ncn1CCN1CC[NH2+]CC1 ZINC000055244166 852754366 /nfs/dbraw/zinc/75/43/66/852754366.db2.gz CUFYXCVUUFVSKX-UHFFFAOYSA-N 1 0 276.315 0.441 50 0 CCAARO [NH3+]CCc1cc(N[C@@H]2CCCN(C(=O)C3CC3)C2)ncn1 ZINC000067712990 853866131 /nfs/dbraw/zinc/86/61/31/853866131.db2.gz CEWSCNHKLWQPGT-CYBMUJFWSA-N 1 0 289.383 0.791 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)Cc1ccc2c(c1)OCCO2 ZINC000124439380 187137672 /nfs/dbraw/zinc/13/76/72/187137672.db2.gz ZJSUAQHNGPKEPX-LLVKDONJSA-N 1 0 276.336 0.821 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)OCc2ccccc2)C[C@@H]1O ZINC000095742998 185024707 /nfs/dbraw/zinc/02/47/07/185024707.db2.gz IRKGMFWANMCSOS-NEPJUHHUSA-N 1 0 250.298 0.717 50 0 CCAARO CC(C)NC(=O)NC(=O)[C@@H](C)[NH2+][C@@H](C)c1cn[nH]c1 ZINC000095941505 185035995 /nfs/dbraw/zinc/03/59/95/185035995.db2.gz NCRAIOFITSZWPM-DTWKUNHWSA-N 1 0 267.333 0.683 50 0 CCAARO C[N@@H+]1CCCN(Cc2nc([C@@H]3CCOC3)no2)CC1 ZINC000096141368 185106426 /nfs/dbraw/zinc/10/64/26/185106426.db2.gz BNWKAVASUULQAJ-LLVKDONJSA-N 1 0 266.345 0.711 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1cccc(N)n1 ZINC000094466898 349569461 /nfs/dbraw/zinc/56/94/61/349569461.db2.gz KZAMQODWGKBFSF-GHMZBOCLSA-N 1 0 260.341 0.973 50 0 CCAARO CCOC(=O)COCC[N@H+](CC)CC(=O)NC(C)C ZINC000094805294 349575613 /nfs/dbraw/zinc/57/56/13/349575613.db2.gz SQFIVJZUPZKLDR-UHFFFAOYSA-N 1 0 274.361 0.413 50 0 CCAARO CCc1cccc(OC2CN(C(=O)[C@@H]([NH3+])[C@@H](C)O)C2)c1 ZINC000095384185 349605857 /nfs/dbraw/zinc/60/58/57/349605857.db2.gz KESLTVWKALPIKH-YGRLFVJLSA-N 1 0 278.352 0.547 50 0 CCAARO OCC[N@H+](CCN1CCOCC1)CC1CCOCC1 ZINC000095409840 349609373 /nfs/dbraw/zinc/60/93/73/349609373.db2.gz KVZHOZNGGCPELF-UHFFFAOYSA-N 1 0 272.389 0.040 50 0 CCAARO Cc1nc(C)n(CCNC(=O)[C@@H]2CCCCC[N@H+]2C)n1 ZINC000095376217 349604908 /nfs/dbraw/zinc/60/49/08/349604908.db2.gz PQHSQOUUCBPZCZ-ZDUSSCGKSA-N 1 0 279.388 0.886 50 0 CCAARO CCc1ncc(C(=O)N2C[C@@H]3CCC[NH2+][C@@H]3C2)cn1 ZINC000095380060 349605105 /nfs/dbraw/zinc/60/51/05/349605105.db2.gz RGGBPKRCRVXUNM-CMPLNLGQSA-N 1 0 260.341 0.863 50 0 CCAARO COc1cc2c(c(C[NH2+]CCC(N)=O)c1)O[C@H](C)C2 ZINC000095452867 349612556 /nfs/dbraw/zinc/61/25/56/349612556.db2.gz LEWCHJZXMSYHPN-SECBINFHSA-N 1 0 264.325 0.984 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1ccc(-n2cncn2)c(F)c1 ZINC000125422457 187183987 /nfs/dbraw/zinc/18/39/87/187183987.db2.gz WPUHWKVHEDGQIZ-JTQLQIEISA-N 1 0 289.314 0.840 50 0 CCAARO C[NH+](C)[C@H]1CN(C(=O)Nc2ccccc2F)C[C@@H]1O ZINC000097172890 349631030 /nfs/dbraw/zinc/63/10/30/349631030.db2.gz NTNCFCYXQBRNBP-RYUDHWBXSA-N 1 0 267.304 0.964 50 0 CCAARO COCC[N@@H+]1CC[C@H](C(=O)NCc2cc(C)nn2C)C1 ZINC000097259339 349637008 /nfs/dbraw/zinc/63/70/08/349637008.db2.gz XTTGSJFIXNDJEA-LBPRGKRZSA-N 1 0 280.372 0.313 50 0 CCAARO C[C@@H]1CN(C(=O)c2cc(C(F)(F)F)n[nH]2)CC[NH2+]1 ZINC000097773001 349647519 /nfs/dbraw/zinc/64/75/19/349647519.db2.gz USQUXUPLUUEEHH-ZCFIWIBFSA-N 1 0 262.235 0.862 50 0 CCAARO Cc1cccc(CN2C(=O)N[C@@]3(CC[NH2+]C3)C2=O)c1 ZINC000098212706 349654793 /nfs/dbraw/zinc/65/47/93/349654793.db2.gz KDJQRENZBXAJRY-CQSZACIVSA-N 1 0 259.309 0.779 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)/C=C/c1ccc(C(N)=O)cc1 ZINC000125788613 187200070 /nfs/dbraw/zinc/20/00/70/187200070.db2.gz SMSWXRIHFRINHI-ZPMKCOPCSA-N 1 0 273.336 0.619 50 0 CCAARO C[N@@H+]1CCN(Cc2ccc(OCCO)cc2)C[C@H]1CCO ZINC000104358944 349715036 /nfs/dbraw/zinc/71/50/36/349715036.db2.gz FKOCXAUNRNVHSQ-OAHLLOKOSA-N 1 0 294.395 0.556 50 0 CCAARO COc1cc[nH+]c(N2CCN(C(=O)[C@@H](C)OC)CC2)c1 ZINC000104519992 349716910 /nfs/dbraw/zinc/71/69/10/349716910.db2.gz BHOFBOMJMQIJRM-LLVKDONJSA-N 1 0 279.340 0.774 50 0 CCAARO Cn1cncc1C[NH2+][C@H]1CCCN(c2cccnn2)C1 ZINC000105904933 136378710 /nfs/dbraw/zinc/37/87/10/136378710.db2.gz FAFBWEFDQIOHBK-LBPRGKRZSA-N 1 0 272.356 0.969 50 0 CCAARO CN(C[C@H]1CCC[N@H+](C)C1)C(=O)c1cnns1 ZINC000115437101 349855010 /nfs/dbraw/zinc/85/50/10/349855010.db2.gz XOKJDWDXVMZEHA-VIFPVBQESA-N 1 0 254.359 0.952 50 0 CCAARO CN(CCn1ccnc1)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000222742389 529940699 /nfs/dbraw/zinc/94/06/99/529940699.db2.gz KSOFVWSBUORSIU-UHFFFAOYSA-N 1 0 287.371 0.596 50 0 CCAARO [NH3+]CCCCCNC(=O)c1cc(=O)nc2sccn21 ZINC000097785152 185668382 /nfs/dbraw/zinc/66/83/82/185668382.db2.gz XWRBVYBFWMXJGI-UHFFFAOYSA-N 1 0 280.353 0.615 50 0 CCAARO C[C@@H](OC[C@H]1CCCO1)C(=O)NCC1=CC[NH2+]CC1 ZINC000263160815 137059228 /nfs/dbraw/zinc/05/92/28/137059228.db2.gz YQPXKYKJRCDBBA-DGCLKSJQSA-N 1 0 268.357 0.606 50 0 CCAARO COc1cccc(C[NH2+]CCOCCO)c1OC ZINC000001901448 347964155 /nfs/dbraw/zinc/96/41/55/347964155.db2.gz WRKANLWSRVCGSX-UHFFFAOYSA-N 1 0 255.314 0.802 50 0 CCAARO Cc1ccccc1OC[C@@H](O)C[NH+](CCO)CCO ZINC000002710201 347971689 /nfs/dbraw/zinc/97/16/89/347971689.db2.gz ZMABKEUWPOGQAL-ZDUSSCGKSA-N 1 0 269.341 0.021 50 0 biogenic CCAARO Nc1cc(N)[nH+]c(SCC(=O)Nc2nncs2)n1 ZINC000002768997 347972182 /nfs/dbraw/zinc/97/21/82/347972182.db2.gz AOPPFLGANLVELN-UHFFFAOYSA-N 1 0 283.342 0.223 50 0 CCAARO CCOC(=O)N1CCC([NH+]2CCN(CCO)CC2)CC1 ZINC000019637387 348065996 /nfs/dbraw/zinc/06/59/96/348065996.db2.gz MMKLTJUNCTUCRZ-UHFFFAOYSA-N 1 0 285.388 0.217 50 0 CCAARO O=C(COc1ccccc1)NCCN1CC[NH2+]CC1 ZINC000019680781 348066680 /nfs/dbraw/zinc/06/66/80/348066680.db2.gz YAGBUEGHMZUAMB-UHFFFAOYSA-N 1 0 263.341 0.087 50 0 CCAARO O=S(=O)(N[C@@H]1CC[NH2+]C1)c1cccc2cnccc21 ZINC000013979134 348031470 /nfs/dbraw/zinc/03/14/70/348031470.db2.gz DPOHKNPOBZVTBK-LLVKDONJSA-N 1 0 277.349 0.875 50 0 CCAARO CCS(=O)(=O)N1CCC[C@@H](N(C)CCC[NH+](C)C)C1 ZINC000015061821 348038640 /nfs/dbraw/zinc/03/86/40/348038640.db2.gz GDVLFYJHNSFILO-CYBMUJFWSA-N 1 0 291.461 0.684 50 0 CCAARO C[C@@H]1C[C@H](C)C[N@@H+](CCS(=O)(=O)CCC(N)=O)C1 ZINC000015257997 348039490 /nfs/dbraw/zinc/03/94/90/348039490.db2.gz UVPUMSKUDVWGME-PHIMTYICSA-N 1 0 276.402 0.255 50 0 CCAARO CCOC(=O)[C@H]1CCCN(C(=O)n2cc[n+](C)c2)C1 ZINC000032628705 348136118 /nfs/dbraw/zinc/13/61/18/348136118.db2.gz FNRKYZYCIVQTRS-NSHDSACASA-N 1 0 266.321 0.556 50 0 CCAARO [NH3+]C1CCN(Cc2cc(=O)n3ccccc3n2)CC1 ZINC000036754515 348169958 /nfs/dbraw/zinc/16/99/58/348169958.db2.gz QHROEHSIKILBKN-UHFFFAOYSA-N 1 0 258.325 0.618 50 0 CCAARO O=S(=O)(N[C@@H]1CCC[NH2+]C1)c1ccc(F)cc1F ZINC000036905542 348174747 /nfs/dbraw/zinc/17/47/47/348174747.db2.gz YTYAZNSZAYIDKO-SECBINFHSA-N 1 0 276.308 0.995 50 0 CCAARO Cc1ccc(OC[C@@H](O)C[NH2+][C@@H]2CCS(=O)(=O)C2)cc1 ZINC000032182916 348131551 /nfs/dbraw/zinc/13/15/51/348131551.db2.gz GXVWOICYUVXLAR-OLZOCXBDSA-N 1 0 299.392 0.511 50 0 CCAARO CN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037801114 348205516 /nfs/dbraw/zinc/20/55/16/348205516.db2.gz GADGAJYSWCZKTO-QWRGUYRKSA-N 1 0 278.308 0.097 50 0 CCAARO [NH3+]C[C@H]1CN(S(=O)(=O)c2cccc(F)c2)CCO1 ZINC000041161942 348249430 /nfs/dbraw/zinc/24/94/30/348249430.db2.gz VJZSJLCBXVDMPA-JTQLQIEISA-N 1 0 274.317 0.174 50 0 CCAARO CC(C)[C@](O)(C(=O)O[C@@H]1CC[N@@H+]2CCC[C@H]12)[C@H](C)O ZINC000043161945 348306252 /nfs/dbraw/zinc/30/62/52/348306252.db2.gz JMQIGMSZSFQWEH-FMCLSXCISA-N 1 0 271.357 0.534 50 0 CCAARO C[C@@H](O)C(=O)N1CCN(CC[C@H]2CCCC[N@@H+]2C)CC1 ZINC000346171488 137270860 /nfs/dbraw/zinc/27/08/60/137270860.db2.gz RYSWHCOWNGJKKR-ZIAGYGMSSA-N 1 0 283.416 0.386 50 0 CCAARO Cc1nc(S(=O)(=O)NC[C@@H]2CCCC[NH2+]2)cn1C ZINC000050253458 348472526 /nfs/dbraw/zinc/47/25/26/348472526.db2.gz BBFWMEQOJSJTQU-JTQLQIEISA-N 1 0 272.374 0.149 50 0 CCAARO C[NH+](C)CC(=O)N1CCN(c2cnc3ccccc3n2)CC1 ZINC000054057467 348539544 /nfs/dbraw/zinc/53/95/44/348539544.db2.gz WEARZGRIUZRJRU-UHFFFAOYSA-N 1 0 299.378 0.840 50 0 CCAARO COc1ccccc1S(=O)(=O)N[C@@H]1CC[NH2+]C1 ZINC000052093570 348504349 /nfs/dbraw/zinc/50/43/49/348504349.db2.gz ZPUQXTZKYUHNHW-SECBINFHSA-N 1 0 256.327 0.335 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)NC[C@H]1CCC[NH2+]1 ZINC000053254622 348523954 /nfs/dbraw/zinc/52/39/54/348523954.db2.gz VAQZRAIAVAXIIT-SECBINFHSA-N 1 0 258.347 0.057 50 0 CCAARO COCC[N@@H+](Cc1cnn(C)c1)C[C@H]1CCOC1 ZINC000055073431 348569355 /nfs/dbraw/zinc/56/93/55/348569355.db2.gz WREZXURZOVIGPR-GFCCVEGCSA-N 1 0 253.346 0.905 50 0 CCAARO COC[C@@H]1CCC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000062160772 348666943 /nfs/dbraw/zinc/66/69/43/348666943.db2.gz YMXXVSPZKGAOLP-GFCCVEGCSA-N 1 0 256.346 0.204 50 0 CCAARO Cc1ccc(CC(=O)N2CCN([C@H](C)C(N)=O)CC2)cc1 ZINC000058407219 348626976 /nfs/dbraw/zinc/62/69/76/348626976.db2.gz XOYRBTOVDJLBMG-CYBMUJFWSA-N 1 0 289.379 0.556 50 0 CCAARO O=C(NCC(F)(F)F)c1cn(C[C@@H]2CCC[NH2+]C2)nn1 ZINC000065405287 348713553 /nfs/dbraw/zinc/71/35/53/348713553.db2.gz FNXNYXDXTUMDGT-MRVPVSSYSA-N 1 0 291.277 0.570 50 0 CCAARO CC[N@H+](C)CCNC(=O)[C@H]1CC(=O)N(CC(C)C)C1 ZINC000065403856 348713648 /nfs/dbraw/zinc/71/36/48/348713648.db2.gz KHIIENNRUALRFN-LBPRGKRZSA-N 1 0 269.389 0.559 50 0 CCAARO CC[N@H+](C)CCNC(=O)C1CCN(C(=O)C2CC2)CC1 ZINC000065440385 348716304 /nfs/dbraw/zinc/71/63/04/348716304.db2.gz WCTQEGZHYMZDGS-UHFFFAOYSA-N 1 0 281.400 0.703 50 0 CCAARO C[C@@H]1CCCC[N@@H+]1CCNS(=O)(=O)N1CCOCC1 ZINC000065457264 348717363 /nfs/dbraw/zinc/71/73/63/348717363.db2.gz ZLUZBFGVDDFPJE-GFCCVEGCSA-N 1 0 291.417 0.027 50 0 CCAARO CCc1cc(NCCNC(C)=O)nc(N2CCOCC2)[nH+]1 ZINC000065454426 348717450 /nfs/dbraw/zinc/71/74/50/348717450.db2.gz ONXUTBBGWLKXLT-UHFFFAOYSA-N 1 0 293.371 0.424 50 0 CCAARO O=C(CCCN1CCOCC1)N1[C@@H]2CC[C@H]1C[NH2+]CC2 ZINC000065508286 348719311 /nfs/dbraw/zinc/71/93/11/348719311.db2.gz JJNPRAUPDHLTEK-KGLIPLIRSA-N 1 0 281.400 0.452 50 0 CCAARO CC(C)CC[NH+]1CCN(C(=O)c2cn[nH]n2)CC1 ZINC000065502895 348719473 /nfs/dbraw/zinc/71/94/73/348719473.db2.gz WJFGGARMYYQOST-UHFFFAOYSA-N 1 0 251.334 0.609 50 0 CCAARO COc1ccc(CCNC(=[NH2+])NCc2nncn2C)cc1 ZINC000065520247 348720456 /nfs/dbraw/zinc/72/04/56/348720456.db2.gz FLNNWLKUSLHKBJ-UHFFFAOYSA-N 1 0 288.355 0.680 50 0 CCAARO Cc1nn(C)c(N(C)C)c1C[NH2+]C[C@@H]1CCCN1C ZINC000065624160 348724829 /nfs/dbraw/zinc/72/48/29/348724829.db2.gz BZWSKORSAJDBOC-LBPRGKRZSA-N 1 0 265.405 0.978 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1cnn(C)c1 ZINC000067740762 348783416 /nfs/dbraw/zinc/78/34/16/348783416.db2.gz SCKLOBLSBWSHSF-STQMWFEESA-N 1 0 279.388 0.190 50 0 CCAARO CCN(CC[NH+]1CCCC1)C(=O)c1c[nH]c(=O)cn1 ZINC000067833414 348786589 /nfs/dbraw/zinc/78/65/89/348786589.db2.gz LDSITZFVQGQEQQ-UHFFFAOYSA-N 1 0 264.329 0.328 50 0 CCAARO CC[N@@H+]1CCC[C@H](CNC(=O)c2cccc(=O)[nH]2)C1 ZINC000067855075 348787361 /nfs/dbraw/zinc/78/73/61/348787361.db2.gz ABXCDZZWBYYGQX-LLVKDONJSA-N 1 0 263.341 0.837 50 0 CCAARO CCNC(=O)CC[N@@H+]1CCCC[C@@H]1C(=O)N1CCOCC1 ZINC000066892482 348759319 /nfs/dbraw/zinc/75/93/19/348759319.db2.gz DPTRCQRVQUZWLA-CYBMUJFWSA-N 1 0 297.399 0.226 50 0 CCAARO NC(=O)[C@H]1CCC[N@H+](CCCNC(=O)c2cc[nH]c2)C1 ZINC000068333337 348807608 /nfs/dbraw/zinc/80/76/08/348807608.db2.gz PPYQUYYXAALQNX-LBPRGKRZSA-N 1 0 278.356 0.332 50 0 CCAARO C[C@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@H](C2OCCO2)C1 ZINC000069298886 348839911 /nfs/dbraw/zinc/83/99/11/348839911.db2.gz XGKUJNGZKXBNNV-OLZOCXBDSA-N 1 0 298.383 0.319 50 0 CCAARO CC(C)NC(=O)[C@H](C)[NH+]1CCC(N2CCCC2=O)CC1 ZINC000069325914 348840418 /nfs/dbraw/zinc/84/04/18/348840418.db2.gz IVRQOYAWYNSGFP-LBPRGKRZSA-N 1 0 281.400 0.986 50 0 CCAARO COc1ccc(CNC(=O)C[N@@H+]2CCC[C@H]2CO)cc1 ZINC000069599821 348853908 /nfs/dbraw/zinc/85/39/08/348853908.db2.gz XWGKDJZJEPAVFI-ZDUSSCGKSA-N 1 0 278.352 0.768 50 0 CCAARO C[C@H](O)C[NH+]1CCN(CCC(=O)N2CCCCC2)CC1 ZINC000069652326 348856679 /nfs/dbraw/zinc/85/66/79/348856679.db2.gz JYPMUKUEDYINIG-AWEZNQCLSA-N 1 0 283.416 0.387 50 0 CCAARO CC[N@@H+]1CCCN(CC(=O)NC[C@@H]2CCCO2)CC1 ZINC000069660755 348857702 /nfs/dbraw/zinc/85/77/02/348857702.db2.gz QXHCESIDSGRJAI-ZDUSSCGKSA-N 1 0 269.389 0.309 50 0 CCAARO O[C@H](Cn1cccn1)C[N@@H+]1CCC[C@@H]1Cn1cncn1 ZINC000069874685 348864134 /nfs/dbraw/zinc/86/41/34/348864134.db2.gz PDENYHMBCKVVTO-OLZOCXBDSA-N 1 0 276.344 0.000 50 0 CCAARO COCC(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069928347 348867134 /nfs/dbraw/zinc/86/71/34/348867134.db2.gz YRYKMAWKVZLQQZ-NSHDSACASA-N 1 0 258.362 0.184 50 0 CCAARO CS(=O)(=O)CCC[NH2+][C@H]1CCCN(c2cccnn2)C1 ZINC000071859725 348911954 /nfs/dbraw/zinc/91/19/54/348911954.db2.gz AVVUWEYARAAHEU-LBPRGKRZSA-N 1 0 298.412 0.470 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)NCc2ccccn2)c1 ZINC000072253205 348917195 /nfs/dbraw/zinc/91/71/95/348917195.db2.gz BRTHPPRIYWDMHO-ZDUSSCGKSA-N 1 0 287.367 0.881 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1C(=O)N1CCC[C@H](n2cncn2)C1 ZINC000072277957 348919503 /nfs/dbraw/zinc/91/95/03/348919503.db2.gz ZGTANZQLWCTMPF-QWHCGFSZSA-N 1 0 277.372 0.926 50 0 CCAARO C[C@H]([C@H](C)[NH2+]C[C@H](O)CN1CCOCC1)n1cccn1 ZINC000075606789 349041875 /nfs/dbraw/zinc/04/18/75/349041875.db2.gz OSTHRZGDJWBYHV-MJBXVCDLSA-N 1 0 282.388 0.115 50 0 CCAARO c1ccc(C[NH2+]C[C@@H]([C@@H]2CCOC2)N2CCOCC2)nc1 ZINC000075763641 349050477 /nfs/dbraw/zinc/05/04/77/349050477.db2.gz KWWFMSCQBPXVKL-ZBFHGGJFSA-N 1 0 291.395 0.909 50 0 CCAARO Cc1ccc(C(=O)NC[C@H](C)[NH+]2CCCC2)c(=O)[nH]1 ZINC000075123879 349023318 /nfs/dbraw/zinc/02/33/18/349023318.db2.gz SPXIKBJVSITCPW-NSHDSACASA-N 1 0 263.341 0.897 50 0 CCAARO C[C@@H](NC(=O)[C@H](C)[NH3+])C(=O)NCCc1ccccc1 ZINC000075279644 349030512 /nfs/dbraw/zinc/03/05/12/349030512.db2.gz WZGZWQKOOXUACD-WDEREUQCSA-N 1 0 263.341 0.197 50 0 CCAARO Cc1nnc([C@@H]2CN(CC[NH+]3CCCCC3)CCO2)[nH]1 ZINC000076048438 349065371 /nfs/dbraw/zinc/06/53/71/349065371.db2.gz DTNRRIWHGKZEPP-ZDUSSCGKSA-N 1 0 279.388 0.972 50 0 CCAARO C[C@H]1CN=C(N2CC[NH+](CC(C)(C)O)CC2)S1 ZINC000079497297 349180557 /nfs/dbraw/zinc/18/05/57/349180557.db2.gz LNSMPTQUTHGSBX-JTQLQIEISA-N 1 0 257.403 0.866 50 0 CCAARO C[N@@H+]1CCC[C@H](CNC(=O)NC[C@@H]2CCCO2)C1 ZINC000078797230 349152950 /nfs/dbraw/zinc/15/29/50/349152950.db2.gz KXXIMSJKARLUEM-NEPJUHHUSA-N 1 0 255.362 0.806 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2ccnn2C)CC1 ZINC000089741107 349403099 /nfs/dbraw/zinc/40/30/99/349403099.db2.gz POMNLRQMOAFDIQ-UHFFFAOYSA-N 1 0 280.372 0.508 50 0 CCAARO O=S1(=O)C[C@@H]([NH2+]CC2CC2)[C@H](N2CCCC2)C1 ZINC000089819087 349408587 /nfs/dbraw/zinc/40/85/87/349408587.db2.gz SERYTPXFZRJFAW-VXGBXAGGSA-N 1 0 258.387 0.247 50 0 CCAARO C[N@@H+]1CCN(Cc2cccc(O)c2)C[C@H]1CCO ZINC000104527718 186008324 /nfs/dbraw/zinc/00/83/24/186008324.db2.gz WMKIRZSTNDQWKW-CYBMUJFWSA-N 1 0 250.342 0.891 50 0 CCAARO CC[N@H+](C)CCNc1ncnc(-n2cccn2)c1N ZINC000091461472 180161323 /nfs/dbraw/zinc/16/13/23/180161323.db2.gz YOBWQNHBMGPWGZ-UHFFFAOYSA-N 1 0 261.333 0.608 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CCC[NH2+][C@H]1C ZINC000091496867 180172395 /nfs/dbraw/zinc/17/23/95/180172395.db2.gz ZJBXYRJMJXBJBU-XVKPBYJWSA-N 1 0 272.374 0.445 50 0 CCAARO Cc1ccnn1CCC(=O)N1C[C@H](CO)[C@H](C[NH+](C)C)C1 ZINC000091518824 180177320 /nfs/dbraw/zinc/17/73/20/180177320.db2.gz ITTWOTBKOCDRSN-ZIAGYGMSSA-N 1 0 294.399 0.210 50 0 CCAARO CC[N@H+](CCO)C[C@@H]1CN(C(=O)C2(C)CC2)C[C@@H]1CO ZINC000091781974 180253502 /nfs/dbraw/zinc/25/35/02/180253502.db2.gz CLESFTLCJVIQFA-CHWSQXEVSA-N 1 0 284.400 0.168 50 0 CCAARO CN1C[C@H](C[NH+]2CCN(c3ccccn3)CC2)CC1=O ZINC000618256501 365959658 /nfs/dbraw/zinc/95/96/58/365959658.db2.gz SQRAIBVJHOUBOU-CYBMUJFWSA-N 1 0 274.368 0.682 50 0 CCAARO Cc1cccc(-n2cc(C(=O)N3CC[C@H]([NH3+])C3)nn2)c1 ZINC000132432695 350307677 /nfs/dbraw/zinc/30/76/77/350307677.db2.gz MTPLJIYFVDWGHJ-NSHDSACASA-N 1 0 271.324 0.749 50 0 CCAARO [NH3+][C@H]1CN(C(=O)Cn2ccccc2=O)C[C@@H]1C1CC1 ZINC000091915433 180286002 /nfs/dbraw/zinc/28/60/02/180286002.db2.gz XLADPVWXGUMLGG-NEPJUHHUSA-N 1 0 261.325 0.044 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cccc(Cl)n1 ZINC000133715822 350342352 /nfs/dbraw/zinc/34/23/52/350342352.db2.gz JTAHPWYQACXBKY-IUCAKERBSA-N 1 0 255.705 0.452 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)CCc1ccsc1 ZINC000133926043 350349174 /nfs/dbraw/zinc/34/91/74/350349174.db2.gz PCMHDAMOWLBPFD-MNOVXSKESA-N 1 0 254.355 0.784 50 0 CCAARO CC[C@@H]1C(=O)NCCN1C(=O)[C@@H]1CCC[C@H]([NH3+])C1 ZINC000106362863 186110903 /nfs/dbraw/zinc/11/09/03/186110903.db2.gz FBJCMJYRLBRDKD-OUAUKWLOSA-N 1 0 253.346 0.241 50 0 CCAARO CN1CCO[C@H](C[NH2+]C[C@@H](O)c2ccccc2)C1 ZINC000106666525 186131047 /nfs/dbraw/zinc/13/10/47/186131047.db2.gz AVYFCIWTWQBXQM-ZIAGYGMSSA-N 1 0 250.342 0.640 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CC(=O)Nc2cccnc2)C[C@@H]1C ZINC000106868180 186143468 /nfs/dbraw/zinc/14/34/68/186143468.db2.gz HUORSKQOEYUPBQ-STQMWFEESA-N 1 0 292.383 0.407 50 0 CCAARO CC(C)[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)[C@H]2CCOC2)C1 ZINC000107354998 186171696 /nfs/dbraw/zinc/17/16/96/186171696.db2.gz HOZIVPJBZDRDDL-WOPDTQHZSA-N 1 0 276.402 0.423 50 0 CCAARO Cc1noc(CCCC(=O)N2C[C@H](C)[NH2+][C@@H](C)C2)n1 ZINC000154084923 350574339 /nfs/dbraw/zinc/57/43/39/350574339.db2.gz SYGDLQYFRFPTRP-UWVGGRQHSA-N 1 0 266.345 0.910 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)[C@H](C)COC ZINC000108480531 186219556 /nfs/dbraw/zinc/21/95/56/186219556.db2.gz YQMSCPBIVBPPSB-MNOVXSKESA-N 1 0 264.391 0.425 50 0 CCAARO CCOC(CN1CC[NH+](C[C@H](O)CC)CC1)OCC ZINC000170595553 350847058 /nfs/dbraw/zinc/84/70/58/350847058.db2.gz PWPXRTCUYLGJRR-CYBMUJFWSA-N 1 0 274.405 0.774 50 0 CCAARO CC(C)C[C@@H](C[NH3+])C(=O)N[C@H](C)CCn1cncn1 ZINC000170677856 350852562 /nfs/dbraw/zinc/85/25/62/350852562.db2.gz HTEUNANKGWSPFT-NEPJUHHUSA-N 1 0 267.377 0.794 50 0 CCAARO CCc1cc(C)c(C(=O)N[C@@H]2C[NH2+]C[C@@H]2OC)o1 ZINC000195554015 351918159 /nfs/dbraw/zinc/91/81/59/351918159.db2.gz FXNWUBBVQMOYDC-MNOVXSKESA-N 1 0 252.314 0.867 50 0 CCAARO O=C(NC[C@@H]1CN2CCCC[C@@H]2CO1)[C@@H]1CCC[NH2+]1 ZINC000195554901 351919200 /nfs/dbraw/zinc/91/92/00/351919200.db2.gz QXWRDCQQJLMKFA-UPJWGTAASA-N 1 0 267.373 0.108 50 0 CCAARO O=C(c1ncn(-c2ccccc2)n1)N1CC[NH2+]CC1 ZINC000195554161 351919515 /nfs/dbraw/zinc/91/95/15/351919515.db2.gz LZCGHJOPFNOHSZ-UHFFFAOYSA-N 1 0 257.297 0.313 50 0 CCAARO Cc1n[nH]c(C)c1C[N@H+]1C[C@@H]2C[C@H](O)[C@@H](O)C[C@@H]2C1 ZINC000214984082 351933957 /nfs/dbraw/zinc/93/39/57/351933957.db2.gz VUVITXMIKCLPSF-XCCSTKFXSA-N 1 0 265.357 0.590 50 0 CCAARO CCn1cncc1CN1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000215843487 351939007 /nfs/dbraw/zinc/93/90/07/351939007.db2.gz IETHTMGFABHZNA-KBPBESRZSA-N 1 0 264.373 0.544 50 0 CCAARO CN(Cc1cnc(N2CCCC2)s1)C[C@H](O)CO ZINC000216305333 351940736 /nfs/dbraw/zinc/94/07/36/351940736.db2.gz CPPQTGDHEJLAQY-JTQLQIEISA-N 1 0 271.386 0.528 50 0 CCAARO c1nc2ncnc(N3CC[NH+](C[C@@H]4CCOC4)CC3)c2[nH]1 ZINC000216504343 351941953 /nfs/dbraw/zinc/94/19/53/351941953.db2.gz ZLXGFFSVKKZRNO-NSHDSACASA-N 1 0 288.355 0.511 50 0 CCAARO O=C(CN1CCC[C@H](O)C1)NCCCc1ccccn1 ZINC000216459174 351942273 /nfs/dbraw/zinc/94/22/73/351942273.db2.gz GBMFFJPWDVQTFZ-AWEZNQCLSA-N 1 0 277.368 0.587 50 0 CCAARO O=C(NCc1ccc(CO)o1)[C@@H]1CCc2nc[nH]c2C1 ZINC000225513484 352008466 /nfs/dbraw/zinc/00/84/66/352008466.db2.gz MHPGPUMFCHOBFK-SECBINFHSA-N 1 0 275.308 0.916 50 0 CCAARO O=C(CN1Cc2ccccc2C1)N[C@@H]1CCOC[C@H]1O ZINC000219932996 351970389 /nfs/dbraw/zinc/97/03/89/351970389.db2.gz CBNLCVSCIRROMH-ZIAGYGMSSA-N 1 0 276.336 0.268 50 0 CCAARO CSCCC[N@@H+]1CCn2nc([C@H](O)CO)cc2C1 ZINC000220159124 351971644 /nfs/dbraw/zinc/97/16/44/351971644.db2.gz STCKJQBCFUDLRA-GFCCVEGCSA-N 1 0 271.386 0.478 50 0 CCAARO CSCCC(=O)N[C@@H]1CCOC[C@H]1OCC[NH+](C)C ZINC000220143979 351971693 /nfs/dbraw/zinc/97/16/93/351971693.db2.gz UVWUJCWXHFCCIQ-VXGBXAGGSA-N 1 0 290.429 0.591 50 0 CCAARO CNC(=O)[C@H]1CN(C[C@@H](O)c2ccc(F)cc2)CCO1 ZINC000221777761 351979641 /nfs/dbraw/zinc/97/96/41/351979641.db2.gz SZXXOEPIWZTZDB-CHWSQXEVSA-N 1 0 282.315 0.306 50 0 CCAARO Cc1nc(C(=O)NCC[N@H+]2CCCC[C@H]2C)n(C)n1 ZINC000225394873 352003951 /nfs/dbraw/zinc/00/39/51/352003951.db2.gz WIIRMGLQTGMPQR-SNVBAGLBSA-N 1 0 265.361 0.728 50 0 CCAARO COCCN1CCN([C@@H](C(N)=O)c2ccccc2)C[C@@H]1C ZINC000229382656 352090856 /nfs/dbraw/zinc/09/08/56/352090856.db2.gz IWXXNAIUDKSTJV-DZGCQCFKSA-N 1 0 291.395 0.866 50 0 CCAARO C[C@H](O)C[NH+]1CCC(CN(C)[C@@H]2C[C@@H](C)OC2=O)CC1 ZINC000229453615 352091812 /nfs/dbraw/zinc/09/18/12/352091812.db2.gz KTBQGCVYESCOQX-OUCADQQQSA-N 1 0 284.400 0.715 50 0 CCAARO CN(C(=O)C1([NH3+])CC1)[C@H]1CCN(c2ccccc2F)C1=O ZINC000237033818 352238120 /nfs/dbraw/zinc/23/81/20/352238120.db2.gz NXEGAIKZHKLTBE-LBPRGKRZSA-N 1 0 291.326 0.881 50 0 CCAARO COCCCn1ccc(NC(=O)[C@@H]2CC[NH2+]C2)n1 ZINC000237252769 352256201 /nfs/dbraw/zinc/25/62/01/352256201.db2.gz SWPURIKXUVHELM-SNVBAGLBSA-N 1 0 252.318 0.468 50 0 CCAARO Cc1nccn1CCCC(=O)N1CC[NH2+][C@@H](C)C1 ZINC000237583672 352272666 /nfs/dbraw/zinc/27/26/66/352272666.db2.gz NMLCGEXTTIRFLD-NSHDSACASA-N 1 0 250.346 0.792 50 0 CCAARO Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CC[C@H]([NH3+])C1 ZINC000237614773 352274741 /nfs/dbraw/zinc/27/47/41/352274741.db2.gz IKCPATNGEKUKCO-JTQLQIEISA-N 1 0 282.365 0.572 50 0 CCAARO Cc1noc(C)c1CN1CCN(C(=O)[C@H]2CC[NH2+]C2)CC1 ZINC000237606939 352275256 /nfs/dbraw/zinc/27/52/56/352275256.db2.gz LQUCKRTYWPXTTN-ZDUSSCGKSA-N 1 0 292.383 0.545 50 0 CCAARO COCCOc1cccc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000237185534 352250085 /nfs/dbraw/zinc/25/00/85/352250085.db2.gz NCETYZLCWMGOSS-TZMCWYRMSA-N 1 0 294.351 0.051 50 0 CCAARO Cn1cc([C@@]2(C)CN(C(=O)C[NH2+]C3CC3)CCO2)cn1 ZINC000237709528 352280105 /nfs/dbraw/zinc/28/01/05/352280105.db2.gz HLBRHYAFHJKESM-CQSZACIVSA-N 1 0 278.356 0.246 50 0 CCAARO Cc1ccc(-n2cc(C(=O)N3CC[C@H]([NH3+])C3)nn2)cc1 ZINC000237829612 352285407 /nfs/dbraw/zinc/28/54/07/352285407.db2.gz LMFKNLLLBMOJBB-NSHDSACASA-N 1 0 271.324 0.749 50 0 CCAARO [NH3+]C[C@H]1CCC[C@H]1NC(=O)c1ncncc1Cl ZINC000237837303 352285433 /nfs/dbraw/zinc/28/54/33/352285433.db2.gz LPCMVURUZNWRRP-VXNVDRBHSA-N 1 0 254.721 0.987 50 0 CCAARO O=C(CC1CC[NH2+]CC1)N1CCO[C@@H]([C@@H]2CCCO2)C1 ZINC000238131184 352300090 /nfs/dbraw/zinc/30/00/90/352300090.db2.gz SKBXTGQZYYEIRL-UONOGXRCSA-N 1 0 282.384 0.783 50 0 CCAARO C[N@@H+]1CCCN([C@H]2CC(=O)N(c3ccccc3)C2=O)CC1 ZINC000239164967 352302720 /nfs/dbraw/zinc/30/27/20/352302720.db2.gz NGANAPMADUZCKP-AWEZNQCLSA-N 1 0 287.363 0.956 50 0 CCAARO CC[C@@H](C)NC(=O)CN1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000240540868 352304682 /nfs/dbraw/zinc/30/46/82/352304682.db2.gz GPVXDWNAHIKQRP-KGLIPLIRSA-N 1 0 299.459 0.926 50 0 CCAARO [NH3+][C@H](CC(=O)N1CCN(C2CC2)C(=O)C1)c1ccccc1 ZINC000241121836 352304964 /nfs/dbraw/zinc/30/49/64/352304964.db2.gz JEFCDKXRQYOISL-CQSZACIVSA-N 1 0 287.363 0.910 50 0 CCAARO CC[N@@H+]1CC[C@H]2[C@H](C1)OCCN2C(=O)Cc1cccnc1 ZINC000241930365 352305929 /nfs/dbraw/zinc/30/59/29/352305929.db2.gz UHZZPRIZOPDDDA-GJZGRUSLSA-N 1 0 289.379 0.946 50 0 CCAARO OCC(CO)[NH2+][C@H](Cc1ccccc1)[C@H]1C[C@H](O)C1 ZINC000243893528 352308651 /nfs/dbraw/zinc/30/86/51/352308651.db2.gz ARPCGDGQUCJNAE-BPLDGKMQSA-N 1 0 265.353 0.311 50 0 CCAARO Cc1cc(C)nc(CNC(=O)C[C@@H]2CN(C)CC[N@@H+]2C)n1 ZINC000244601780 352309415 /nfs/dbraw/zinc/30/94/15/352309415.db2.gz DRQCPLGZZALMFP-CYBMUJFWSA-N 1 0 291.399 0.346 50 0 CCAARO Cc1noc(C)c1CN(C)CCn1cc[nH]c1=O ZINC000244795129 352313078 /nfs/dbraw/zinc/31/30/78/352313078.db2.gz RABNEWSHFPTZQH-UHFFFAOYSA-N 1 0 250.302 0.913 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2cnn3ccc(C)nc23)C1 ZINC000133597848 187695862 /nfs/dbraw/zinc/69/58/62/187695862.db2.gz BBRPRBHPILVASF-LLVKDONJSA-N 1 0 273.340 0.862 50 0 CCAARO CNC(=O)[C@@H]1C[N@H+](Cc2ccccn2)C[C@H]1COC ZINC000257186966 352551067 /nfs/dbraw/zinc/55/10/67/352551067.db2.gz LBOMYVOKAORFRN-WCQYABFASA-N 1 0 263.341 0.522 50 0 CCAARO C[C@H]1CN(C(=O)c2cc(C(N)=O)cs2)CC[NH2+]1 ZINC000155176773 188188716 /nfs/dbraw/zinc/18/87/16/188188716.db2.gz NNGZGHAHXHHWMP-ZETCQYMHSA-N 1 0 253.327 0.281 50 0 CCAARO C[C@@H]1C[C@H]1N1C[C@@H](NC(=O)c2ccc(C[NH3+])cc2)CC1=O ZINC000299751672 354046337 /nfs/dbraw/zinc/04/63/37/354046337.db2.gz RGKOUXMAGQEWIO-DDTOSNHZSA-N 1 0 287.363 0.884 50 0 CCAARO C[C@@H]1C[C@H]1N1C[C@@H](NC(=O)C2([NH3+])CCCCC2)CC1=O ZINC000299753161 354046725 /nfs/dbraw/zinc/04/67/25/354046725.db2.gz XCWXBHHOMWJQNK-GRYCIOLGSA-N 1 0 279.384 0.774 50 0 CCAARO O=C1CCCN1CCCN1C(=O)CC[C@@H]2C[NH2+]CC[C@@H]21 ZINC000299761706 354048623 /nfs/dbraw/zinc/04/86/23/354048623.db2.gz YPQDSMNMVYIGFA-OLZOCXBDSA-N 1 0 279.384 0.599 50 0 CCAARO C[C@@H]1C[N@H+](C2CCN(C(=O)c3cn[nH]n3)CC2)C[C@H](C)O1 ZINC000299779122 354050383 /nfs/dbraw/zinc/05/03/83/354050383.db2.gz PVNICSRSVOZJNT-PHIMTYICSA-N 1 0 293.371 0.519 50 0 CCAARO O=C(NCc1ccc(-c2ncon2)cc1)[C@@H]1C[NH2+]CCO1 ZINC000299799805 354054692 /nfs/dbraw/zinc/05/46/92/354054692.db2.gz STGPSMGIVMKGNV-LBPRGKRZSA-N 1 0 288.307 0.341 50 0 CCAARO CCOCC(C)(C)NC(=O)[C@@H]1CC(=O)N(CC[NH+](C)C)C1 ZINC000355089870 356573953 /nfs/dbraw/zinc/57/39/53/356573953.db2.gz FXCNWOMAPCFXEH-GFCCVEGCSA-N 1 0 299.415 0.328 50 0 CCAARO O=C(Nc1nc2c(s1)C[NH2+]CC2)c1cnccn1 ZINC000036233051 295971657 /nfs/dbraw/zinc/97/16/57/295971657.db2.gz LOHZHKZPFIBZSL-UHFFFAOYSA-N 1 0 261.310 0.831 50 0 CCAARO Cc1n[nH]c(C)c1[C@H](C)NC(=O)CN1CCC[N@H+](C)CC1 ZINC000584885437 359225243 /nfs/dbraw/zinc/22/52/43/359225243.db2.gz DYOPJCXAOYOEND-NSHDSACASA-N 1 0 293.415 0.841 50 0 CCAARO Cc1ncn(C)c1C(=O)N(C)CC1CC[NH+](CCO)CC1 ZINC000584896566 359237433 /nfs/dbraw/zinc/23/74/33/359237433.db2.gz YQTDECMGVQDGAE-UHFFFAOYSA-N 1 0 294.399 0.505 50 0 CCAARO CC(C)OCC(=O)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000584899795 359240410 /nfs/dbraw/zinc/24/04/10/359240410.db2.gz LEOXHXORBCTAIR-RYUDHWBXSA-N 1 0 256.346 0.079 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@H](CO)C1)C1CCCC1 ZINC000584899964 359240526 /nfs/dbraw/zinc/24/05/26/359240526.db2.gz FNMHNFGKRRPFMB-LBPRGKRZSA-N 1 0 254.374 0.997 50 0 CCAARO Cc1cccc2c1C(=O)N(CC[NH+](C)C)CC(=O)N2 ZINC000584884722 359223530 /nfs/dbraw/zinc/22/35/30/359223530.db2.gz DJJMTXSAAQCBRH-UHFFFAOYSA-N 1 0 261.325 0.951 50 0 CCAARO CC[N@@H+]1CC[C@H]2OCCN(C(=O)[C@]3(OC)CCOC3)[C@H]2C1 ZINC000329556784 202382960 /nfs/dbraw/zinc/38/29/60/202382960.db2.gz QJBUXTLWBZHXAV-GUTXKFCHSA-N 1 0 298.383 0.114 50 0 CCAARO C[C@H](O)c1ccc(CNC(=O)[C@@H]2C[NH2+]CCO2)cc1 ZINC000178433973 189115982 /nfs/dbraw/zinc/11/59/82/189115982.db2.gz VNVYLHCRFQJLMH-GWCFXTLKSA-N 1 0 264.325 0.345 50 0 CCAARO COc1ccc(CCCNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000299752255 200858635 /nfs/dbraw/zinc/85/86/35/200858635.db2.gz TTXCULNRYFXUEA-JSGCOSHPSA-N 1 0 278.352 0.467 50 0 CCAARO O=C(N[C@H]1COC2(C1)CC[NH2+]CC2)c1ccn[nH]1 ZINC000216400957 189703379 /nfs/dbraw/zinc/70/33/79/189703379.db2.gz GDCXXZLFPRQURP-SECBINFHSA-N 1 0 250.302 0.051 50 0 CCAARO COC(=O)[C@@H]1C[C@@H](O)CN1CC[NH+]1CCCCC1 ZINC000077283989 284152894 /nfs/dbraw/zinc/15/28/94/284152894.db2.gz XBTWZEAERSOSSW-NEPJUHHUSA-N 1 0 256.346 0.081 50 0 CCAARO C[C@@H]1CCCN(C(=O)c2cc(C(N)=O)cn2C)[C@H]1C[NH3+] ZINC000237521117 189879841 /nfs/dbraw/zinc/87/98/41/189879841.db2.gz FKNFLRAIFHDWTR-SKDRFNHKSA-N 1 0 278.356 0.323 50 0 CCAARO COC[C@@H](C)NC(=O)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000071798660 285209993 /nfs/dbraw/zinc/20/99/93/285209993.db2.gz NMROJNLAWKOSAF-GHMZBOCLSA-N 1 0 255.362 0.805 50 0 CCAARO COC(=O)[C@H](C)[C@H]([NH2+]CC(N)=O)c1ccccc1 ZINC000096456582 533213728 /nfs/dbraw/zinc/21/37/28/533213728.db2.gz CKFWLXFNKABEKY-SKDRFNHKSA-N 1 0 250.298 0.612 50 0 CCAARO Cc1nc(C)c(I)c(NN)[nH+]1 ZINC000000153443 388752624 /nfs/dbraw/zinc/75/26/24/388752624.db2.gz VKMKHUMQFXRXOA-UHFFFAOYSA-N 1 0 264.070 0.984 50 0 CCAARO Cc1ccc(OC[C@@H](O)CN2CC[NH+](C)CC2)cc1 ZINC000020726065 388795835 /nfs/dbraw/zinc/79/58/35/388795835.db2.gz PBCOSPAMFIIICT-AWEZNQCLSA-N 1 0 264.369 0.982 50 0 CCAARO COC(=O)C[C@H]1CNCCN1C(=O)OC(C)(C)C ZINC000021298393 388795917 /nfs/dbraw/zinc/79/59/17/388795917.db2.gz XFNONNLAJOFYHF-VIFPVBQESA-N 1 0 258.318 0.758 50 0 CCAARO C[C@@H]1CC[C@@H]([NH+]2CCN(CCOCCO)CC2)C1 ZINC000023280144 388802416 /nfs/dbraw/zinc/80/24/16/388802416.db2.gz HXVIECWWFQJMOW-ZIAGYGMSSA-N 1 0 256.390 0.802 50 0 CCAARO [NH3+]CCN1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000023478017 388805478 /nfs/dbraw/zinc/80/54/78/388805478.db2.gz XXMNYVOLTNXXRR-UHFFFAOYSA-N 1 0 287.360 0.091 50 0 CCAARO COC(=O)c1ccc2c(c1)[nH]c(=O)n(CC[NH+](C)C)c2=O ZINC000024839854 388809983 /nfs/dbraw/zinc/80/99/83/388809983.db2.gz KXRHRKDZGGUGJI-UHFFFAOYSA-N 1 0 291.307 0.450 50 0 CCAARO CN1CCN(S(=O)(=O)c2ccc(C[NH3+])cc2)CC1 ZINC000011849272 388775007 /nfs/dbraw/zinc/77/50/07/388775007.db2.gz IURCGXIROVPWGE-UHFFFAOYSA-N 1 0 269.370 0.081 50 0 CCAARO Cc1ccc(Cn2cnc3c(cnn3CC[NH3+])c2=O)cc1 ZINC000026421658 388822667 /nfs/dbraw/zinc/82/26/67/388822667.db2.gz RCXBPXNRWILXKG-UHFFFAOYSA-N 1 0 283.335 0.908 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1Nc1nnnn1-c1ccccc1 ZINC000036268175 388842657 /nfs/dbraw/zinc/84/26/57/388842657.db2.gz SCBNCXQMPXMIII-QWRGUYRKSA-N 1 0 260.301 0.061 50 0 CCAARO C[NH+](C)CCn1ccc2c(cnc3ccnn32)c1=O ZINC000040387518 388852163 /nfs/dbraw/zinc/85/21/63/388852163.db2.gz QAKATCTYCBGZSU-UHFFFAOYSA-N 1 0 257.297 0.606 50 0 CCAARO COCCN(CCOC)C[C@@]1(O)CCC[N@H+](C)C1 ZINC000041124020 388861468 /nfs/dbraw/zinc/86/14/68/388861468.db2.gz XVLRCEMZBHDCPL-CYBMUJFWSA-N 1 0 260.378 0.038 50 0 CCAARO C[C@H](C(=O)NCC[N@@H+]1CCCC[C@@H]1C)n1cncn1 ZINC000046861116 388876682 /nfs/dbraw/zinc/87/66/82/388876682.db2.gz YRGIZULIYCBQPC-NWDGAFQWSA-N 1 0 265.361 0.830 50 0 CCAARO C[C@H](C(=O)N[C@@H]1CC[N@@H+]2CCCC[C@H]12)n1cncn1 ZINC000046998585 388879151 /nfs/dbraw/zinc/87/91/51/388879151.db2.gz HTTKAWHYGRECSY-IJLUTSLNSA-N 1 0 263.345 0.582 50 0 CCAARO O=C(NCCc1nc2cc(F)ccc2[nH]1)[C@H]1C[NH2+]CCO1 ZINC000188262426 388921555 /nfs/dbraw/zinc/92/15/55/388921555.db2.gz CJOHKCXHJOIJIW-GFCCVEGCSA-N 1 0 292.314 0.349 50 0 CCAARO CC(C)Cn1cncc1CNC[C@@]1(O)CC[NH2+]C1 ZINC000072454735 388964522 /nfs/dbraw/zinc/96/45/22/388964522.db2.gz HTSJEAXXEMRYQH-CYBMUJFWSA-N 1 0 252.362 0.353 50 0 CCAARO C[N@@H+]1CC[C@H]2CN(C(=O)c3nc4ccccc4[nH]c3=O)C[C@H]21 ZINC000077437136 388989346 /nfs/dbraw/zinc/98/93/46/388989346.db2.gz HHYUYRTZOIHMPX-GXFFZTMASA-N 1 0 298.346 0.699 50 0 CCAARO COc1cc(C)c(S(=O)(=O)NC2C[NH2+]C2)c(C)c1 ZINC000090289239 389020308 /nfs/dbraw/zinc/02/03/08/389020308.db2.gz SYRCOCHFCQAWRY-UHFFFAOYSA-N 1 0 270.354 0.562 50 0 CCAARO CCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](C)[NH2+][C@]21c2ccccc2NC1=O ZINC000096299565 389058599 /nfs/dbraw/zinc/05/85/99/389058599.db2.gz QKIYMDNBGNAZDY-PCUBFUGWSA-N 1 0 299.330 0.447 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCN(C)CC12CCCCC2 ZINC000096455362 389061823 /nfs/dbraw/zinc/06/18/23/389061823.db2.gz VXUXFWVITGYHSJ-ZDUSSCGKSA-N 1 0 256.390 0.944 50 0 CCAARO C[C@@H](C(=O)NCCNC(=O)N(C)C)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000097236236 389067478 /nfs/dbraw/zinc/06/74/78/389067478.db2.gz BNNLSLGYAYYWCQ-TUAOUCFPSA-N 1 0 284.404 0.635 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](C(=O)N2CCCC[C@H]2CN2CCOCC2)C1 ZINC000299740264 389042782 /nfs/dbraw/zinc/04/27/82/389042782.db2.gz XSKBZVKRRHFRDU-KFWWJZLASA-N 1 0 295.427 0.827 50 0 CCAARO Cc1cnc(N2CCC[C@H]2CO)nc1N1CCC[C@@H]1CO ZINC000225297107 389145418 /nfs/dbraw/zinc/14/54/18/389145418.db2.gz YFTHVGZUQGDJKE-OLZOCXBDSA-N 1 0 292.383 0.707 50 0 CCAARO Cn1cncc1C[NH2+]CCCC[N@@H+]1CCC[C@@H]1CO ZINC000111386216 389107096 /nfs/dbraw/zinc/10/70/96/389107096.db2.gz HEZGVOWPHJKNCI-CYBMUJFWSA-N 1 0 266.389 0.747 50 0 CCAARO C[C@H](CCC(=O)NCCc1noc(CO)n1)[NH+]1CCCC1 ZINC000219949645 389138706 /nfs/dbraw/zinc/13/87/06/389138706.db2.gz YMTROVQBACAXII-LLVKDONJSA-N 1 0 296.371 0.485 50 0 CCAARO C[C@@H]1C[C@H]([NH3+])CCN1S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000237438044 389188883 /nfs/dbraw/zinc/18/88/83/389188883.db2.gz OBYLGFNFODRVBM-NXEZZACHSA-N 1 0 298.364 0.916 50 0 CCAARO Cn1ccc(NC(=O)C[N@H+](CCO)C2CCCCC2)n1 ZINC000244734397 389204716 /nfs/dbraw/zinc/20/47/16/389204716.db2.gz NETXXWXEBHLFJV-UHFFFAOYSA-N 1 0 280.372 0.986 50 0 CCAARO CNC(=O)CC[N@@H+]1CCO[C@@H]2CC[C@H](OC)C[C@@H]21 ZINC000245343852 389204991 /nfs/dbraw/zinc/20/49/91/389204991.db2.gz WBFWSECKUOYFCO-SDDRHHMPSA-N 1 0 256.346 0.391 50 0 CCAARO COCCNC(=O)N1CCC[C@H]2C[N@H+](C)CC[C@@H]21 ZINC000245905548 389220136 /nfs/dbraw/zinc/22/01/36/389220136.db2.gz LSCDNVFQFQNEMG-RYUDHWBXSA-N 1 0 255.362 0.759 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CC[C@H]([NH3+])C[C@H]2C)C[C@@H](C)O1 ZINC000252685071 389265770 /nfs/dbraw/zinc/26/57/70/389265770.db2.gz HMODCEXRBXPPOU-KKOKHZNYSA-N 1 0 291.417 0.152 50 0 CCAARO O=C(Nc1ccc2c(c1F)CC[NH2+]C2)[C@@H]1CCC(=O)N1 ZINC000261679073 389274663 /nfs/dbraw/zinc/27/46/63/389274663.db2.gz HHHOMIQIDUFGHB-NSHDSACASA-N 1 0 277.299 0.689 50 0 CCAARO Cc1c(CC(=O)N(C)[C@@H]2CC[NH2+]C2)nnn1-c1ccccc1 ZINC000269145222 389404077 /nfs/dbraw/zinc/40/40/77/389404077.db2.gz CERUKTVTDQTEKL-CQSZACIVSA-N 1 0 299.378 0.939 50 0 CCAARO Cc1ccc(S(C)(=O)=O)cc1C(=O)N(C)[C@@H]1CC[NH2+]C1 ZINC000269146960 389404355 /nfs/dbraw/zinc/40/43/55/389404355.db2.gz HHHHQRPAEAFQPP-LLVKDONJSA-N 1 0 296.392 0.832 50 0 CCAARO CC[C@H](C)[C@@H]([NH3+])C(=O)N1CCOC2(CCOCC2)C1 ZINC000182590821 389711652 /nfs/dbraw/zinc/71/16/52/389711652.db2.gz HJXIAZWYFGXWTQ-NWDGAFQWSA-N 1 0 270.373 0.768 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CC(=O)NCCc1cc[nH]n1 ZINC000426394616 389664280 /nfs/dbraw/zinc/66/42/80/389664280.db2.gz OVJLABVOGWMUOC-GFCCVEGCSA-N 1 0 250.346 0.943 50 0 CCAARO [NH3+][C@@H]1CN(Cc2coc3ccccc3c2=O)C[C@H]1O ZINC000426555754 389672665 /nfs/dbraw/zinc/67/26/65/389672665.db2.gz ANQQPGTZQNMELY-VXGBXAGGSA-N 1 0 260.293 0.297 50 0 CCAARO CCOC(=O)N1CCC([N@@H+]2C[C@@H]3NCCO[C@H]3C2)CC1 ZINC000426602344 389674325 /nfs/dbraw/zinc/67/43/25/389674325.db2.gz DXYCFLFFDSXDTN-STQMWFEESA-N 1 0 283.372 0.280 50 0 CCAARO C[NH+]1CCC(CCC(=O)NCCc2cn[nH]n2)CC1 ZINC000426640567 389675193 /nfs/dbraw/zinc/67/51/93/389675193.db2.gz VKFCZQQCWFFBDR-UHFFFAOYSA-N 1 0 265.361 0.585 50 0 CCAARO Nc1ncc(Cl)cc1S(=O)(=O)N1CCC[C@@H]([NH3+])C1 ZINC000183106645 389724237 /nfs/dbraw/zinc/72/42/37/389724237.db2.gz BMSQGLJNNFRVEW-MRVPVSSYSA-N 1 0 290.776 0.429 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)Cc1ccc(F)cc1F ZINC000095067557 184930401 /nfs/dbraw/zinc/93/04/01/184930401.db2.gz UXYHHIFZLPFOQQ-NEPJUHHUSA-N 1 0 270.279 0.610 50 0 CCAARO Cc1ccc(S(=O)(=O)N2C[C@H](O)[C@@H]([NH+](C)C)C2)c(C)c1 ZINC000647886220 390208187 /nfs/dbraw/zinc/20/81/87/390208187.db2.gz HDAHUKURUZHETN-STQMWFEESA-N 1 0 298.408 0.599 50 0 CCAARO C[N@@H+]1CCN(Cc2cccc3c2OCO3)[C@@H](CO)C1 ZINC000585117277 390357919 /nfs/dbraw/zinc/35/79/19/390357919.db2.gz XEGIGQQSURSNRE-GFCCVEGCSA-N 1 0 264.325 0.524 50 0 CCAARO Cn1cc(C(=O)NCC2CC[NH+]([C@H]3CCOC3)CC2)nn1 ZINC000575608788 390843276 /nfs/dbraw/zinc/84/32/76/390843276.db2.gz VEQQVBUCWHGKPQ-LBPRGKRZSA-N 1 0 293.371 0.046 50 0 CCAARO CC[C@@H](C)NC(=O)CN1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000240540870 286780957 /nfs/dbraw/zinc/78/09/57/286780957.db2.gz GPVXDWNAHIKQRP-ZIAGYGMSSA-N 1 0 299.459 0.926 50 0 CCAARO CNC(=O)NC(=O)[C@@H](C)[N@H+](C)CCOc1ccc(F)cc1 ZINC000009363849 170373701 /nfs/dbraw/zinc/37/37/01/170373701.db2.gz KONOEXVRVBUJSV-SNVBAGLBSA-N 1 0 297.330 0.980 50 0 CCAARO CCn1cc(S(=O)(=O)N2CCC([NH3+])CC2)cn1 ZINC000012357875 170479119 /nfs/dbraw/zinc/47/91/19/170479119.db2.gz BGPWUPUFAAFZJE-UHFFFAOYSA-N 1 0 258.347 0.015 50 0 CCAARO CCCc1nnc(N[C@H]2C[N@H+](C)C[C@@H]2OC)s1 ZINC000584896927 411834734 /nfs/dbraw/zinc/83/47/34/411834734.db2.gz SZISVXYVDCFBCA-IUCAKERBSA-N 1 0 256.375 1.232 50 0 CCAARO [NH3+][C@@H]1CCO[C@H]([C@H]2CCCCN2C(=O)N2CCOCC2)C1 ZINC000652383460 412044387 /nfs/dbraw/zinc/04/43/87/412044387.db2.gz VJWUNPAJMHJHNF-MCIONIFRSA-N 1 0 297.399 0.799 50 0 CCAARO NC(=O)CCC(=O)N1CCC[C@@H](C[NH+]2CCCC2)C1 ZINC000020201100 171064995 /nfs/dbraw/zinc/06/49/95/171064995.db2.gz GFCHGSYUSGPHKS-LBPRGKRZSA-N 1 0 267.373 0.586 50 0 CCAARO [NH3+]Cc1ccccc1OCC(=O)NC[C@@H]1CCCO1 ZINC000022221671 171378161 /nfs/dbraw/zinc/37/81/61/171378161.db2.gz NAXJMZPMVVMOGM-LBPRGKRZSA-N 1 0 264.325 0.819 50 0 CCAARO O=C(NCCN1CC[NH2+]CC1)c1nc2ccccc2s1 ZINC000022500798 171388787 /nfs/dbraw/zinc/38/87/87/171388787.db2.gz DAWZHBOWADUIBW-UHFFFAOYSA-N 1 0 290.392 0.931 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)c2ccc(=O)[nH]n2)C1 ZINC000022693300 171396371 /nfs/dbraw/zinc/39/63/71/171396371.db2.gz WTJSYMZYXMLVTR-LLVKDONJSA-N 1 0 294.355 0.269 50 0 CCAARO COc1cc(Cn2cc(CC[NH3+])nn2)cc(OC)c1 ZINC000036719722 172656655 /nfs/dbraw/zinc/65/66/55/172656655.db2.gz SBXOPIJRYAXVQT-UHFFFAOYSA-N 1 0 262.313 0.845 50 0 CCAARO CN([C@@H]1CC[NH2+]C1)S(=O)(=O)c1ccccc1F ZINC000037539397 173260081 /nfs/dbraw/zinc/26/00/81/173260081.db2.gz WSQDYKNVKKFPNJ-SECBINFHSA-N 1 0 258.318 0.808 50 0 CCAARO COc1ccc(CN(C)C(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1F ZINC000037758232 173683257 /nfs/dbraw/zinc/68/32/57/173683257.db2.gz CVOVIJHSIZSKFG-ZYHUDNBSSA-N 1 0 282.315 0.516 50 0 CCAARO COc1ccccc1CS(=O)(=O)[C@@H]1CC[NH2+]C1 ZINC000040449876 174265827 /nfs/dbraw/zinc/26/58/27/174265827.db2.gz IPYADHMTWMUGFC-LLVKDONJSA-N 1 0 255.339 0.972 50 0 CCAARO C[C@H]1C[C@H](C)C[NH+](CCNc2ccc3nnnn3n2)C1 ZINC000040539351 174321901 /nfs/dbraw/zinc/32/19/01/174321901.db2.gz XRBAXIGJHDZGRK-QWRGUYRKSA-N 1 0 275.360 0.909 50 0 CCAARO Nc1nc(Cl)cc(NC[C@H](O)C[NH+]2CCCCC2)n1 ZINC000040555478 174330904 /nfs/dbraw/zinc/33/09/04/174330904.db2.gz MSQCLPCGZQPDOE-VIFPVBQESA-N 1 0 285.779 0.971 50 0 CCAARO COCc1ccccc1CNC(=O)[C@@H]1C[NH2+]CCO1 ZINC000043709315 175102498 /nfs/dbraw/zinc/10/24/98/175102498.db2.gz IMSWHALQCOUINT-ZDUSSCGKSA-N 1 0 264.325 0.438 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)cc1F ZINC000050242127 175512470 /nfs/dbraw/zinc/51/24/70/175512470.db2.gz PENJEWZALPEBCY-SECBINFHSA-N 1 0 258.318 0.856 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)[C@@H](OC)c1ccccc1 ZINC000067446947 175774518 /nfs/dbraw/zinc/77/45/18/175774518.db2.gz XTKZRZVIUJUNJS-AGIUHOORSA-N 1 0 291.351 0.048 50 0 CCAARO CC(C)(C)c1ncc(CN2CCO[C@@H](C[NH3+])C2)cn1 ZINC000067773695 175790861 /nfs/dbraw/zinc/79/08/61/175790861.db2.gz WPBSGOUNBMJAAR-LBPRGKRZSA-N 1 0 264.373 0.934 50 0 CCAARO C[C@@H]1[C@H](C)[NH2+]CCN1S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000071652565 176241543 /nfs/dbraw/zinc/24/15/43/176241543.db2.gz LFZRDGRVNLECEI-VHSXEESVSA-N 1 0 298.364 0.786 50 0 CCAARO C[NH2+]CC(=O)N1CCNC(=O)[C@H]1c1cccc(F)c1 ZINC000071748985 176259747 /nfs/dbraw/zinc/25/97/47/176259747.db2.gz BOWLHOHHFBSDQM-GFCCVEGCSA-N 1 0 265.288 0.045 50 0 CCAARO Cc1nnc2n1CCN(C[C@@H](O)C[NH+]1CCC(C)CC1)C2 ZINC000071876965 176286360 /nfs/dbraw/zinc/28/63/60/176286360.db2.gz VURQJJPTARSWOH-AWEZNQCLSA-N 1 0 293.415 0.495 50 0 CCAARO C[NH+](C)C[C@]1(O)CCCN(C(=O)CCCc2cn[nH]c2)C1 ZINC000072121108 176319434 /nfs/dbraw/zinc/31/94/34/176319434.db2.gz CJHFZASIJJXOLS-OAHLLOKOSA-N 1 0 294.399 0.648 50 0 CCAARO CCc1nc(C)c(C(=O)N2CC[C@@](O)(C[NH+](C)C)C2)o1 ZINC000072146623 176325002 /nfs/dbraw/zinc/32/50/02/176325002.db2.gz GHLWQJPMKXSWGD-CQSZACIVSA-N 1 0 281.356 0.684 50 0 CCAARO Cc1cc(C(=O)NCCC[NH+](C)C)nc(N(C)C)n1 ZINC000072241183 176348806 /nfs/dbraw/zinc/34/88/06/176348806.db2.gz MSBICXIYZYIOLK-UHFFFAOYSA-N 1 0 265.361 0.533 50 0 CCAARO O[C@H](CN1CCOCC1)C[N@@H+]1CCO[C@H]2CCCC[C@H]21 ZINC000076513278 177030722 /nfs/dbraw/zinc/03/07/22/177030722.db2.gz PWEIYXUINFLSIJ-KFWWJZLASA-N 1 0 284.400 0.323 50 0 CCAARO C[N@@H+]1CCC[C@H](NC(=O)c2cccc(-n3cnnn3)c2)C1 ZINC000078394502 177337285 /nfs/dbraw/zinc/33/72/85/177337285.db2.gz MIYCHSNSJPSXPX-LBPRGKRZSA-N 1 0 286.339 0.486 50 0 CCAARO COC(=O)CCC[N@@H+]1CCCC[C@@H]1C(=O)N1CCOCC1 ZINC000078760707 177383466 /nfs/dbraw/zinc/38/34/66/177383466.db2.gz XZPHELQSGKJJCG-CYBMUJFWSA-N 1 0 298.383 0.653 50 0 CCAARO CN(CC(=O)N1CC[C@H]2C[NH2+]C[C@H]21)Cc1cccnc1 ZINC000077342737 544467554 /nfs/dbraw/zinc/46/75/54/544467554.db2.gz PFIVOLHZADFMEM-UONOGXRCSA-N 1 0 274.368 0.334 50 0 CCAARO CC(C)[C@H]1CN(C(=O)c2c[nH]c(=O)cn2)C[C@@H]1[NH+](C)C ZINC000091288883 544525866 /nfs/dbraw/zinc/52/58/66/544525866.db2.gz NPLSDSBREPKWTP-PWSUYJOCSA-N 1 0 278.356 0.428 50 0 CCAARO CNc1cc(C(=O)N[C@H]2C[N@H+](C)C[C@@H]2OC)ccn1 ZINC000534676747 420411547 /nfs/dbraw/zinc/41/15/47/420411547.db2.gz PKIFYZBKRYMRRV-QWRGUYRKSA-N 1 0 264.329 0.182 50 0 CCAARO c1nc(NC2CC2)cc(N2CCN([C@@H]3CC[NH2+]C3)CC2)n1 ZINC000333518560 545039820 /nfs/dbraw/zinc/03/98/20/545039820.db2.gz KDCDQANREIZUGY-CYBMUJFWSA-N 1 0 288.399 0.535 50 0 CCAARO O=C(C[NH2+]CCN1CCOCC1)NCc1ccc(F)cc1 ZINC000022030180 262344019 /nfs/dbraw/zinc/34/40/19/262344019.db2.gz CNIVKKKBKFKZDE-UHFFFAOYSA-N 1 0 295.358 0.364 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](NC(=O)c2cccc(-n3cnnc3)n2)C1 ZINC000067605405 274959023 /nfs/dbraw/zinc/95/90/23/274959023.db2.gz CIOZJYLUGVEUTG-NXEZZACHSA-N 1 0 272.312 0.272 50 0 CCAARO CCN1CCCN(C(=O)NC[C@H]2CCC[N@@H+]2CC)CC1=O ZINC000241926419 276171618 /nfs/dbraw/zinc/17/16/18/276171618.db2.gz UGBXZJSGWQPRCX-CYBMUJFWSA-N 1 0 296.415 0.735 50 0 CCAARO CC(=O)N1C[C@H]2C[NH2+]C[C@@]2(C(=O)N(C)Cc2ccoc2)C1 ZINC000065372840 277019404 /nfs/dbraw/zinc/01/94/04/277019404.db2.gz KEPDTYSURYCXAR-UKRRQHHQSA-N 1 0 291.351 0.306 50 0 CCAARO C[N@@H+]1CCC[C@@H]1CN1CCN(c2cnccn2)CC1 ZINC000244659509 277062212 /nfs/dbraw/zinc/06/22/12/277062212.db2.gz HDXZSAMBYROYRG-CYBMUJFWSA-N 1 0 261.373 0.693 50 0 CCAARO CN1CC[N@H+](CCC(=O)NC(N)=O)[C@H](c2ccccc2)C1 ZINC000291441009 277104699 /nfs/dbraw/zinc/10/46/99/277104699.db2.gz KMVKIDMNGCBLEZ-ZDUSSCGKSA-N 1 0 290.367 0.560 50 0 CCAARO COc1ccnc(N2CCO[C@@H](C[NH+](C)C)C2)n1 ZINC000069665704 278066317 /nfs/dbraw/zinc/06/63/17/278066317.db2.gz UCJQTBIIFXLNHM-JTQLQIEISA-N 1 0 252.318 0.252 50 0 CCAARO C[C@@H]([NH2+]CC(=O)NC1CCOCC1)[C@H](C)n1cccn1 ZINC000069774068 278338615 /nfs/dbraw/zinc/33/86/15/278338615.db2.gz BWHICAGTQZHYDO-NEPJUHHUSA-N 1 0 280.372 0.717 50 0 CCAARO Cc1cc(=O)c(C(=O)NC(C)(C)C[NH+](C)C)cn1C ZINC000426387840 280302184 /nfs/dbraw/zinc/30/21/84/280302184.db2.gz ULOMTLQSPARAMA-UHFFFAOYSA-N 1 0 265.357 0.764 50 0 CCAARO C[NH+](C)CCN(C[C@H]1CCCO1)C(=O)c1cccc(=O)[nH]1 ZINC000328728844 289143603 /nfs/dbraw/zinc/14/36/03/289143603.db2.gz FBSZDRLRJSPUSD-GFCCVEGCSA-N 1 0 293.367 0.970 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C1Cc2ccccc2C1 ZINC000299785827 290587631 /nfs/dbraw/zinc/58/76/31/290587631.db2.gz NVJJBPBKNMTABI-OCCSQVGLSA-N 1 0 259.353 0.301 50 0 CCAARO Cc1cnn([C@@H](C)[C@@H](C)[NH2+]CCS(C)(=O)=O)c1 ZINC000069459686 302403400 /nfs/dbraw/zinc/40/34/00/302403400.db2.gz AABKMGOFRWUXIY-MNOVXSKESA-N 1 0 259.375 0.775 50 0 CCAARO [NH3+]CCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000006884251 303371902 /nfs/dbraw/zinc/37/19/02/303371902.db2.gz BVTADYQMHZDYIP-WDEREUQCSA-N 1 0 261.325 0.143 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](C(=O)N2CCCC[C@@H]2CN2CCOCC2)C1 ZINC000237932497 303470523 /nfs/dbraw/zinc/47/05/23/303470523.db2.gz XSKBZVKRRHFRDU-RBSFLKMASA-N 1 0 295.427 0.827 50 0 CCAARO CC[NH+](CC)CC1(NC(=O)c2[nH]nnc2C)CC1 ZINC000534576715 328310136 /nfs/dbraw/zinc/31/01/36/328310136.db2.gz JTCGLSJXTJTPRO-UHFFFAOYSA-N 1 0 251.334 0.717 50 0 CCAARO COC(=O)c1cc(O)cc(C(=O)N2CC[C@@H]([NH3+])C2)c1 ZINC000534576783 328310167 /nfs/dbraw/zinc/31/01/67/328310167.db2.gz FCKHOTPZKXULTL-SNVBAGLBSA-N 1 0 264.281 0.352 50 0 CCAARO O=C(N[C@@H]1CCCN(Cc2cccnc2)C1)c1cn[nH]n1 ZINC000534590831 328318133 /nfs/dbraw/zinc/31/81/33/328318133.db2.gz CIADVHGPESJPNF-GFCCVEGCSA-N 1 0 286.339 0.594 50 0 CCAARO CC(=O)NCC(=O)NC[C@H]1CC[N@@H+](C2CCCCC2)C1 ZINC000534642244 328329004 /nfs/dbraw/zinc/32/90/04/328329004.db2.gz ZUQWTRIUNLGKJE-CYBMUJFWSA-N 1 0 281.400 0.893 50 0 CCAARO O=c1cc(CN2CCC[C@]3(CC[NH2+]C3)C2)[nH]c(=O)[nH]1 ZINC000534636303 328333868 /nfs/dbraw/zinc/33/38/68/328333868.db2.gz HQRMILQCMMRAQD-CYBMUJFWSA-N 1 0 264.329 0.463 50 0 CCAARO Cn1nc2cccc(S(=O)(=O)N3CCC[C@@H]([NH3+])C3)c2n1 ZINC000534640056 328335722 /nfs/dbraw/zinc/33/57/22/328335722.db2.gz VPAZXYGTUHJXKC-SECBINFHSA-N 1 0 295.368 0.080 50 0 CCAARO O=C(Cn1nc2ccccc2n1)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000534651759 328337776 /nfs/dbraw/zinc/33/77/76/328337776.db2.gz BKIGUANBSJRSFY-HGSJOUDDSA-N 1 0 297.362 0.640 50 0 CCAARO NC(=O)[C@@H]1CC=CC[C@H]1NC(=O)C[NH+]1CCCCCC1 ZINC000534654274 328338876 /nfs/dbraw/zinc/33/88/76/328338876.db2.gz GDSVWOUSYWKRAH-CHWSQXEVSA-N 1 0 279.384 0.799 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)c2cccc(-c3ncc[nH]3)c2)CCO1 ZINC000534666253 328345343 /nfs/dbraw/zinc/34/53/43/328345343.db2.gz BYVLTBHRUJXHHO-CYBMUJFWSA-N 1 0 286.335 0.876 50 0 CCAARO Nc1cccc(C(=O)N2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)n1 ZINC000534675225 328347804 /nfs/dbraw/zinc/34/78/04/328347804.db2.gz DYSBNBWZZLCUBT-SKWLPYGWSA-N 1 0 258.325 0.486 50 0 CCAARO c1ccc(-n2nnnc2N2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)cc1 ZINC000534672972 328348584 /nfs/dbraw/zinc/34/85/84/328348584.db2.gz CXHLUMHVJSSLMY-KPWCQOOUSA-N 1 0 282.351 0.849 50 0 CCAARO CC[N@H+](C)C[C@H](C)C(=O)NCc1cccnc1N ZINC000534676226 328351776 /nfs/dbraw/zinc/35/17/76/328351776.db2.gz FUYDYHHGBLFVJA-JTQLQIEISA-N 1 0 250.346 0.868 50 0 CCAARO CN1CC(=O)N(CC[N@@H+]2CC[C@H](C(C)(C)C)[C@H](O)C2)C1=O ZINC000585094377 545102616 /nfs/dbraw/zinc/10/26/16/545102616.db2.gz UEJFHHZDQYQAMX-NWDGAFQWSA-N 1 0 297.399 0.609 50 0 CCAARO Cc1cc(N2CCN(Cc3cc[nH]n3)CC2)nc(N)[nH+]1 ZINC000670437495 545234886 /nfs/dbraw/zinc/23/48/86/545234886.db2.gz JFHIMSYTDNJIFX-UHFFFAOYSA-N 1 0 273.344 0.413 50 0 CCAARO Cc1ncsc1C[N@H+]1CC[C@@]2(C1)CN(C)C(=O)CO2 ZINC000670439655 545235071 /nfs/dbraw/zinc/23/50/71/545235071.db2.gz JBMAULQIGDFVHL-ZDUSSCGKSA-N 1 0 281.381 0.885 50 0 CCAARO COCC[N@@H+]1CCC[C@H](CNC(=O)CSC)C1 ZINC000670439275 545235109 /nfs/dbraw/zinc/23/51/09/545235109.db2.gz FSNIRTNYKKMPCY-LLVKDONJSA-N 1 0 260.403 0.824 50 0 CCAARO CC(C)Cn1cncc1CNC(=O)N[C@@H]1CC[NH2+]C1 ZINC000670438669 545235181 /nfs/dbraw/zinc/23/51/81/545235181.db2.gz AGMLOUVVEFTOIY-LLVKDONJSA-N 1 0 265.361 0.700 50 0 CCAARO NC(=O)c1cccnc1NCC[N@@H+]1CCC[C@H](CO)C1 ZINC000670440178 545235183 /nfs/dbraw/zinc/23/51/83/545235183.db2.gz ZURYULRYYNUOPB-NSHDSACASA-N 1 0 278.356 0.297 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@H]1CO)c1ccc[nH]1 ZINC000670441166 545235390 /nfs/dbraw/zinc/23/53/90/545235390.db2.gz YYRFEBZUOFFZTP-NSHDSACASA-N 1 0 251.330 0.591 50 0 CCAARO Cc1nccn1CC[C@@H](C)[NH2+]CCc1noc(CO)n1 ZINC000670450473 545235779 /nfs/dbraw/zinc/23/57/79/545235779.db2.gz YZRMGZMCNREIGV-SNVBAGLBSA-N 1 0 279.344 0.678 50 0 CCAARO NC(=O)c1cccnc1NCCC[N@@H+]1CCC[C@H](CO)C1 ZINC000670449776 545235926 /nfs/dbraw/zinc/23/59/26/545235926.db2.gz OBSWGONVQJFWAM-LBPRGKRZSA-N 1 0 292.383 0.687 50 0 CCAARO O=C1OC[C@H]2C[N@@H+](C3CSCCSC3)CCN12 ZINC000670448476 545235946 /nfs/dbraw/zinc/23/59/46/545235946.db2.gz ADOSHNZNNDMIQF-SECBINFHSA-N 1 0 274.411 0.971 50 0 CCAARO C[NH+](C)[C@H]1CCN(C(=O)Cc2ccc(CO)cc2)C[C@@H]1O ZINC000670452167 545236225 /nfs/dbraw/zinc/23/62/25/545236225.db2.gz MUVJCSMSBSXHFY-GJZGRUSLSA-N 1 0 292.379 0.245 50 0 CCAARO CCOCC(=O)N1CCC(C(=O)N[C@@H]2CC[N@H+](C)C2)CC1 ZINC000670464129 545236559 /nfs/dbraw/zinc/23/65/59/545236559.db2.gz CKFAZRWCECLJEG-CYBMUJFWSA-N 1 0 297.399 0.082 50 0 CCAARO Cc1nc(CN2CCC(O)(C[NH+](C)C)CC2)n(C)c1C ZINC000670460054 545236795 /nfs/dbraw/zinc/23/67/95/545236795.db2.gz PUYHAPFEEKYMRI-UHFFFAOYSA-N 1 0 280.416 0.925 50 0 CCAARO C[N@@H+]1CC[C@H](NC(=O)C2(N3CCOCC3)CCCCC2)C1 ZINC000670466584 545236951 /nfs/dbraw/zinc/23/69/51/545236951.db2.gz JZSCFJUKDMLOPR-AWEZNQCLSA-N 1 0 295.427 0.842 50 0 CCAARO CCNC(=O)N1CCC([NH2+][C@@H]2CCNC(=O)CC2)CC1 ZINC000670472624 545237266 /nfs/dbraw/zinc/23/72/66/545237266.db2.gz JOPXDQMWTPDAOV-NSHDSACASA-N 1 0 282.388 0.439 50 0 CCAARO CO[C@H]1CCCN(c2ncnc3c2CC[NH2+]CC3)C1 ZINC000072426323 536714178 /nfs/dbraw/zinc/71/41/78/536714178.db2.gz XDZXRPLNXUXKOU-NSHDSACASA-N 1 0 262.357 0.780 50 0 CCAARO CCC[C@H](C)C(=O)NCCNC1=[NH+]CCCCN1 ZINC000521396956 566977419 /nfs/dbraw/zinc/97/74/19/566977419.db2.gz SCXQFIRQUTWAAA-NSHDSACASA-N 1 0 254.378 0.868 50 0 CCAARO O[C@H]1C[N@H+](Cc2ccsc2)C[C@@H]1N1CCOCC1 ZINC000023375002 623426987 /nfs/dbraw/zinc/42/69/87/623426987.db2.gz ZHQNSOHVTSQVHO-STQMWFEESA-N 1 0 268.382 0.625 50 0 CCAARO CNC(=O)[C@@H]1CCCN(C(=O)[C@H]([NH3+])C(C)(C)C)C1 ZINC000227803427 637035910 /nfs/dbraw/zinc/03/59/10/637035910.db2.gz HHQNELVLAASJEN-ZJUUUORDSA-N 1 0 255.362 0.344 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](NC(=O)c2ccc3c(c2)ncn3CCO)C1 ZINC000067867390 638214907 /nfs/dbraw/zinc/21/49/07/638214907.db2.gz JIMJDUVZOZKOFY-VXGBXAGGSA-N 1 0 288.351 0.638 50 0 CCAARO O=C(C[C@@H]1CCS(=O)(=O)C1)Nc1cnc2n1CCCC2 ZINC000067954972 638232925 /nfs/dbraw/zinc/23/29/25/638232925.db2.gz XLSLXWKXROPUSP-JTQLQIEISA-N 1 0 297.380 0.983 50 0 CCAARO C[C@H](C(N)=O)[NH+]1CCC(CNC(=O)C2CCOCC2)CC1 ZINC000952979503 649614144 /nfs/dbraw/zinc/61/41/44/649614144.db2.gz HDVJZXWMYOQZCQ-LLVKDONJSA-N 1 0 297.399 0.115 50 0 CCAARO Cc1nc(CNCC[N@@H+]2CCCC[C@H]2CO)n(C)c1C ZINC000952992029 649614676 /nfs/dbraw/zinc/61/46/76/649614676.db2.gz YBQZCSGGHSGTJQ-AWEZNQCLSA-N 1 0 280.416 0.973 50 0 CCAARO [NH3+][C@H](C1CCCC1)C1(O)C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000958528274 649810467 /nfs/dbraw/zinc/81/04/67/649810467.db2.gz PNAHLWMEHLXSMF-DAAZQVBGSA-N 1 0 273.398 0.975 50 0 CCAARO COCCc1noc(CSc2nnc(CC[NH3+])n2C)n1 ZINC000426436848 812805083 /nfs/dbraw/zinc/80/50/83/812805083.db2.gz ZEZQFECSYTVTNU-UHFFFAOYSA-N 1 0 298.372 0.181 50 0 CCAARO NC(=O)NCC(=O)NC[C@@H]1CC[N@@H+](C2CCCCC2)C1 ZINC000534657440 819397993 /nfs/dbraw/zinc/39/79/93/819397993.db2.gz CVYAAWDZKAZMJH-NSHDSACASA-N 1 0 282.388 0.426 50 0 CCAARO CC(C)C[C@@H](O)C(=O)N1CCC(=O)N(CC[NH+](C)C)CC1 ZINC000820955024 821455462 /nfs/dbraw/zinc/45/54/62/821455462.db2.gz MKOSWAIDKCQDDI-CYBMUJFWSA-N 1 0 299.415 0.016 50 0 CCAARO CCCn1cnnc1C[NH2+][C@H](C)CN1CCOCC1 ZINC000823031263 821504902 /nfs/dbraw/zinc/50/49/02/821504902.db2.gz CBJRLDQSJIKODL-GFCCVEGCSA-N 1 0 267.377 0.498 50 0 CCAARO CCOC(C)(C)C(=O)NCC[N@@H+]1CCC[C@@H](CO)C1 ZINC000823289041 821514459 /nfs/dbraw/zinc/51/44/59/821514459.db2.gz LMIQMPWKDYQQDN-GFCCVEGCSA-N 1 0 272.389 0.622 50 0 CCAARO CCc1nccn1C[C@H](C)[NH2+]C1CCN(CC(N)=O)CC1 ZINC000823557317 821524273 /nfs/dbraw/zinc/52/42/73/821524273.db2.gz MIECJWIUUSEBIZ-LBPRGKRZSA-N 1 0 293.415 0.373 50 0 CCAARO Cc1nncn1CC[N@@H+]1CCCN(C(=O)C2CC2)CC1 ZINC000827696021 821688022 /nfs/dbraw/zinc/68/80/22/821688022.db2.gz ROTQOZSLMHRCRC-UHFFFAOYSA-N 1 0 277.372 0.531 50 0 CCAARO Cn1ccnc1CC[NH+]1CCC2(CNC(=O)O2)CC1 ZINC000828305616 821757074 /nfs/dbraw/zinc/75/70/74/821757074.db2.gz YNXWABMDAVWOLP-UHFFFAOYSA-N 1 0 264.329 0.537 50 0 CCAARO C[C@@H](CO)C[NH+]1CCC(CNC(=O)c2ccon2)CC1 ZINC000828777863 821824727 /nfs/dbraw/zinc/82/47/27/821824727.db2.gz GFPQHZIAOQZKDN-LLVKDONJSA-N 1 0 281.356 0.745 50 0 CCAARO CCCCCOCC(=O)N1CN(CC[NH+](C)C)C(=O)[C@@H]1C ZINC000585089892 839593699 /nfs/dbraw/zinc/59/36/99/839593699.db2.gz AUOBHBUJJHHRBB-ZDUSSCGKSA-N 1 0 299.415 0.772 50 0 CCAARO CC(C)[NH+]1CCC(C(=O)N2CCC[C@@](O)(CO)CC2)CC1 ZINC000952872583 841579488 /nfs/dbraw/zinc/57/94/88/841579488.db2.gz RQHQSOZAYGUZKU-INIZCTEOSA-N 1 0 298.427 0.843 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)CSCC(N)=O)C(C)(C)C1 ZINC000952877596 841580606 /nfs/dbraw/zinc/58/06/06/841580606.db2.gz SIABNHFAOYZHJR-VIFPVBQESA-N 1 0 273.402 0.051 50 0 CCAARO [NH3+][C@H]1CN[C@H](C(=O)NCc2cc(-c3ccco3)on2)C1 ZINC000067934913 853869299 /nfs/dbraw/zinc/86/92/99/853869299.db2.gz LFGUQLLZETZFGQ-SCZZXKLOSA-N 1 0 276.296 0.240 50 0 CCAARO CC1(C)[C@H]([NH3+])C[C@H]1NC(=O)c1ccc(-n2cnnn2)cc1 ZINC000398346657 854477096 /nfs/dbraw/zinc/47/70/96/854477096.db2.gz PVYNREAUEVNQBG-VXGBXAGGSA-N 1 0 286.339 0.518 50 0 CCAARO Cc1cc(C)n(C2CN([C@@H](C)C[N@H+](C)CCO)C2)n1 ZINC001506397309 894844848 /nfs/dbraw/zinc/84/48/48/894844848.db2.gz TYBRMTBJICCLLY-ZDUSSCGKSA-N 1 0 266.389 0.669 50 0 CCAARO COCC[N@H+]1[C@H](C)CN(Cc2nncn2C)C[C@@H]1C ZINC000096483715 230380957 /nfs/dbraw/zinc/38/09/57/230380957.db2.gz CMPNLTRAMWYJJQ-TXEJJXNPSA-N 1 0 267.377 0.356 50 0 CCAARO Cc1cnc(CNC(=O)C[C@@H]2C[N@H+](C(C)C)CCO2)cn1 ZINC000097819588 230387791 /nfs/dbraw/zinc/38/77/91/230387791.db2.gz RDSMGVZKFNROSG-CQSZACIVSA-N 1 0 292.383 0.901 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1cn(-c2ccccc2)nn1 ZINC000124517454 187141660 /nfs/dbraw/zinc/14/16/60/187141660.db2.gz IOMQJUOKKCJDQS-LLVKDONJSA-N 1 0 271.324 0.701 50 0 CCAARO Cc1nc2ccccc2c(=O)n1CCCC(=O)NCC[NH3+] ZINC000095956826 185042323 /nfs/dbraw/zinc/04/23/23/185042323.db2.gz VVAMPIRVBNPDHD-UHFFFAOYSA-N 1 0 288.351 0.560 50 0 CCAARO COC1(C(=O)NCCCC[NH+]2CCN(C)CC2)CCC1 ZINC000096005548 185062826 /nfs/dbraw/zinc/06/28/26/185062826.db2.gz HKBNFMNOCNAALM-UHFFFAOYSA-N 1 0 283.416 0.699 50 0 CCAARO CNC(=O)CC[N@H+](C)[C@@H](C)C(=O)NCCc1ccccc1 ZINC000095397354 349606990 /nfs/dbraw/zinc/60/69/90/349606990.db2.gz ZYTTVFLDXWIKAX-ZDUSSCGKSA-N 1 0 291.395 0.802 50 0 CCAARO C[N@@H+]1CCCCC[C@@H]1C(=O)NCCCn1cnnc1 ZINC000095390484 349607253 /nfs/dbraw/zinc/60/72/53/349607253.db2.gz KZUZLRKPEXVMMT-GFCCVEGCSA-N 1 0 265.361 0.659 50 0 CCAARO CC1CCC(O)(C[N@H+](C)CC(=O)N2CCC(O)CC2)CC1 ZINC000095430719 349609921 /nfs/dbraw/zinc/60/99/21/349609921.db2.gz DFDVHUXOUAJNMO-UHFFFAOYSA-N 1 0 298.427 0.843 50 0 CCAARO [NH3+]C[C@H](NS(=O)(=O)c1cccc(F)c1F)C1CC1 ZINC000095432119 349610053 /nfs/dbraw/zinc/61/00/53/349610053.db2.gz SVSYHZXPWPPUGB-VIFPVBQESA-N 1 0 276.308 0.980 50 0 CCAARO C[C@H](CO)[NH+]1CCN(c2cc(NCC3CC3)ncn2)CC1 ZINC000095442170 349611476 /nfs/dbraw/zinc/61/14/76/349611476.db2.gz KYMQOFBJUJOWNL-GFCCVEGCSA-N 1 0 291.399 0.801 50 0 CCAARO C[C@H](C1CCN(c2cc(N)ncn2)CC1)[NH+]1CCOCC1 ZINC000095379153 349604953 /nfs/dbraw/zinc/60/49/53/349604953.db2.gz QDATZDSVHNUGGD-GFCCVEGCSA-N 1 0 291.399 0.996 50 0 CCAARO C[C@H]([NH2+]Cc1ccc(Cn2cccn2)cc1)C(N)=O ZINC000095502985 349615713 /nfs/dbraw/zinc/61/57/13/349615713.db2.gz PWYOLUMWUGSIHW-NSHDSACASA-N 1 0 258.325 0.895 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N1CC[NH2+]C[C@@H]1C ZINC000125430094 187184404 /nfs/dbraw/zinc/18/44/04/187184404.db2.gz VPEYZNYFLJYHCU-VIFPVBQESA-N 1 0 266.345 0.236 50 0 CCAARO CC(C)[C@H]([NH2+]CCn1ccnc1)C(=O)N1CCOCC1 ZINC000097033571 185155975 /nfs/dbraw/zinc/15/59/75/185155975.db2.gz MBJDGIVAOOAYRE-ZDUSSCGKSA-N 1 0 280.372 0.356 50 0 CCAARO Cc1cc(N2CC[C@H]([NH2+][C@@H](C)[C@@H]3CCCO3)C2=O)n(C)n1 ZINC000097108858 349629227 /nfs/dbraw/zinc/62/92/27/349629227.db2.gz KPXORUPPROKSSE-AVGNSLFASA-N 1 0 292.383 0.991 50 0 CCAARO Cc1ccsc1CCNC(=O)[C@H]1C[NH2+]CCO1 ZINC000097425507 349640756 /nfs/dbraw/zinc/64/07/56/349640756.db2.gz YZPWGIQGRUHTPE-SNVBAGLBSA-N 1 0 254.355 0.704 50 0 CCAARO c1cn2nc(N3CC[NH+](C[C@H]4CCOC4)CC3)ccc2n1 ZINC000097570974 349643730 /nfs/dbraw/zinc/64/37/30/349643730.db2.gz RXYLMUGMWFPHMU-CYBMUJFWSA-N 1 0 287.367 0.888 50 0 CCAARO CCc1cc(C(=O)NC[C@H]2CCC[NH2+]C2)cc(=O)[nH]1 ZINC000097696231 349646591 /nfs/dbraw/zinc/64/65/91/349646591.db2.gz KMEXAUCXMHHHKR-JTQLQIEISA-N 1 0 263.341 0.667 50 0 CCAARO CC1C[C@@](O)(c2ccccc2)[C@@H](N2CCOCC2)[N+]1=O ZINC000100342298 349658018 /nfs/dbraw/zinc/65/80/18/349658018.db2.gz FEGKNQQSTLDZBN-LSDHHAIUSA-N 1 0 276.336 0.907 50 0 CCAARO C[N@@H+]1CCN(Cc2ccc3c(c2)OCCO3)C[C@H]1CCO ZINC000104337397 349714633 /nfs/dbraw/zinc/71/46/33/349714633.db2.gz FNOGQTVPGFMWIB-CQSZACIVSA-N 1 0 292.379 0.956 50 0 CCAARO CCn1cc(S(=O)(=O)N[C@H]2C[N@H+](CC)C[C@H]2C)cn1 ZINC000107059059 349735938 /nfs/dbraw/zinc/73/59/38/349735938.db2.gz ILSBMNBWWACEAW-PWSUYJOCSA-N 1 0 286.401 0.522 50 0 CCAARO Cc1cc(N(C)C)nc(N2CC[N@@H+](C[C@@H](C)O)[C@@H](C)C2)n1 ZINC000106906080 349734615 /nfs/dbraw/zinc/73/46/15/349734615.db2.gz PPSOJJOAYZYLJI-QWHCGFSZSA-N 1 0 293.415 0.742 50 0 CCAARO CCNC(=O)C[NH+]1CCC(OC[C@H]2CCCO2)CC1 ZINC000083690333 178688995 /nfs/dbraw/zinc/68/89/95/178688995.db2.gz VBHIBMHQRBHKTL-CYBMUJFWSA-N 1 0 270.373 0.783 50 0 CCAARO C[C@@H]1CN(C(=O)COC[C@H]2CCOC2)C[C@H](C)[NH2+]1 ZINC000252656647 290748477 /nfs/dbraw/zinc/74/84/77/290748477.db2.gz KNPANKPCMSNBMI-TUAOUCFPSA-N 1 0 256.346 0.248 50 0 CCAARO CCN(CC)C(=O)CSc1nnc(CC[NH3+])o1 ZINC000000533142 347950076 /nfs/dbraw/zinc/95/00/76/347950076.db2.gz IQKQBCKDORLDHJ-UHFFFAOYSA-N 1 0 258.347 0.531 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)NCc1ccccc1 ZINC000004497841 347995897 /nfs/dbraw/zinc/99/58/97/347995897.db2.gz IQWIQEJCGYQZPL-CQSZACIVSA-N 1 0 289.379 0.903 50 0 CCAARO CC[NH+](CC)CCNC(=O)Cn1nnc2ccccc21 ZINC000028224708 348105731 /nfs/dbraw/zinc/10/57/31/348105731.db2.gz AUHBBFHPSPKKDY-UHFFFAOYSA-N 1 0 275.356 0.889 50 0 CCAARO COC[C@@H](O)C[NH+]1CCN(c2ccccc2OC)CC1 ZINC000031637337 348127009 /nfs/dbraw/zinc/12/70/09/348127009.db2.gz DNURDYLUCLMRHU-ZDUSSCGKSA-N 1 0 280.368 0.825 50 0 CCAARO O=c1c2cccc(F)c2ncn1CCN1CC[NH2+]CC1 ZINC000032576537 348134976 /nfs/dbraw/zinc/13/49/76/348134976.db2.gz GPVVRJHTHUYCJO-UHFFFAOYSA-N 1 0 276.315 0.441 50 0 CCAARO Cc1cc(NCCN2CCNC2=O)nc(N2CCCC2)[nH+]1 ZINC000032577709 348135406 /nfs/dbraw/zinc/13/54/06/348135406.db2.gz ITISLBAHKSPHNR-UHFFFAOYSA-N 1 0 290.371 0.822 50 0 CCAARO COc1cccc(OC[C@H](O)C[NH2+][C@H](C)CCO)c1 ZINC000032587008 348135512 /nfs/dbraw/zinc/13/55/12/348135512.db2.gz KFEGBVPAFCKJRS-VXGBXAGGSA-N 1 0 269.341 0.795 50 0 CCAARO O=C(CCN1C(=O)COc2ccccc21)N1CC[NH2+]CC1 ZINC000031947042 348129470 /nfs/dbraw/zinc/12/94/70/348129470.db2.gz RQWCBTINIAJONO-UHFFFAOYSA-N 1 0 289.335 0.234 50 0 CCAARO CCOCc1ccccc1CNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037762381 348202340 /nfs/dbraw/zinc/20/23/40/348202340.db2.gz CVZKJTINMZFVEU-ZIAGYGMSSA-N 1 0 278.352 0.562 50 0 CCAARO C[C@H](C(=O)N1CCCCCC1)[NH+]1CCC(C(N)=O)CC1 ZINC000052635718 348512305 /nfs/dbraw/zinc/51/23/05/348512305.db2.gz SMSYGJMEIIBLRY-GFCCVEGCSA-N 1 0 281.400 0.975 50 0 CCAARO O=S1(=O)C[C@H]([NH2+]CCc2c[nH]c3ccccc23)[C@H](O)C1 ZINC000057159932 348603088 /nfs/dbraw/zinc/60/30/88/348603088.db2.gz UFAAYWBOLAACQX-UONOGXRCSA-N 1 0 294.376 0.458 50 0 CCAARO COCCN(Cc1cnn(C)c1)C(=O)[C@H]1CC[NH2+]C1 ZINC000055060971 348569255 /nfs/dbraw/zinc/56/92/55/348569255.db2.gz ZNOXJURERGWXFY-LBPRGKRZSA-N 1 0 266.345 0.005 50 0 CCAARO Nc1nnc(SCC(=O)NCC[NH+]2CCCC2)s1 ZINC000055155021 348571262 /nfs/dbraw/zinc/57/12/62/348571262.db2.gz OENKZXCFDHOYIX-UHFFFAOYSA-N 1 0 287.414 0.424 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)[C@@]2(C)CCC[NH2+]C2)C1 ZINC000062857254 348670936 /nfs/dbraw/zinc/67/09/36/348670936.db2.gz DICUQULOLIEPIA-OCCSQVGLSA-N 1 0 267.373 0.503 50 0 CCAARO Cc1cc2n(n1)C[C@H](C[NH2+]C[C@H]1CCS(=O)(=O)C1)CN2 ZINC000058341797 348626095 /nfs/dbraw/zinc/62/60/95/348626095.db2.gz SAIIQTPOFRYFQY-VXGBXAGGSA-N 1 0 298.412 0.258 50 0 CCAARO [NH3+]CCCCNC(=O)CCNC(=O)c1ccc(F)cc1 ZINC000065384429 348712457 /nfs/dbraw/zinc/71/24/57/348712457.db2.gz IMLIDJXGYAEKKC-UHFFFAOYSA-N 1 0 281.331 0.801 50 0 CCAARO C[N@@H+]1CCCN(C(=O)NCCNc2cnccn2)CC1 ZINC000065449835 348716071 /nfs/dbraw/zinc/71/60/71/348716071.db2.gz WSYOOMVSOIQIBG-UHFFFAOYSA-N 1 0 278.360 0.236 50 0 CCAARO CN1C[C@H](C(=O)N2CCCC[C@H]2C[NH+](C)C)CC1=O ZINC000065464041 348717074 /nfs/dbraw/zinc/71/70/74/348717074.db2.gz LIOYUKCOUYNTKV-NEPJUHHUSA-N 1 0 267.373 0.407 50 0 CCAARO Cc1[nH+]c(N(C)C)nc(NCCCc2nn[nH]n2)c1C ZINC000065527684 348720425 /nfs/dbraw/zinc/72/04/25/348720425.db2.gz JAFGVTMLYSIBLG-UHFFFAOYSA-N 1 0 276.348 0.717 50 0 CCAARO COCCNC(=O)CC[NH2+]Cc1c(C)nn(C)c1N(C)C ZINC000065613434 348724001 /nfs/dbraw/zinc/72/40/01/348724001.db2.gz NEIAHUWPPCNDKB-UHFFFAOYSA-N 1 0 297.403 0.037 50 0 CCAARO Nc1n[nH]c(C(=O)N2CC[C@@H]([NH+]3CCCCC3)C2)n1 ZINC000062973303 348674389 /nfs/dbraw/zinc/67/43/89/348674389.db2.gz RSWHDMWVSVZQQJ-SECBINFHSA-N 1 0 264.333 0.087 50 0 CCAARO C[N@H+](CCNC(=O)C1CCN(C(=O)C2CC2)CC1)C1CC1 ZINC000063117687 348677109 /nfs/dbraw/zinc/67/71/09/348677109.db2.gz YGAAAURMBRVHTO-UHFFFAOYSA-N 1 0 293.411 0.845 50 0 CCAARO C[C@H](C[NH+]1CCCCCC1)NCCN(C)S(C)(=O)=O ZINC000067726636 348783319 /nfs/dbraw/zinc/78/33/19/348783319.db2.gz WFLUZRRBNIDRBM-CYBMUJFWSA-N 1 0 291.461 0.732 50 0 CCAARO CNS(=O)(=O)c1ccc([C@H]2[NH2+]CCc3nc[nH]c32)cc1 ZINC000067821977 348785913 /nfs/dbraw/zinc/78/59/13/348785913.db2.gz AFTWTMVCJAUFKX-GFCCVEGCSA-N 1 0 292.364 0.553 50 0 CCAARO c1nc2n(n1)C[C@H]([NH2+]Cc1cnc(N3CCCC3)nc1)CC2 ZINC000069488901 348847594 /nfs/dbraw/zinc/84/75/94/348847594.db2.gz URUBAVGOQBSXJI-CYBMUJFWSA-N 1 0 299.382 0.773 50 0 CCAARO Nc1cccnc1N1CC[NH+](C2CCOCC2)CC1 ZINC000069290436 348839513 /nfs/dbraw/zinc/83/95/13/348839513.db2.gz YLDHXRDCYIWFOA-UHFFFAOYSA-N 1 0 262.357 0.965 50 0 CCAARO CN1CCO[C@H](C[NH2+]Cc2cnc(N3CCCC3)nc2)C1 ZINC000069347458 348841909 /nfs/dbraw/zinc/84/19/09/348841909.db2.gz CQXJYAYGSNKWSY-CQSZACIVSA-N 1 0 291.399 0.497 50 0 CCAARO c1ncn(-c2ccccc2C[NH2+][C@H]2CCc3ncnn3C2)n1 ZINC000069538524 348851510 /nfs/dbraw/zinc/85/15/10/348851510.db2.gz SKGBTPTURSPLSD-ZDUSSCGKSA-N 1 0 295.350 0.963 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+][C@@H](C)C(=O)N2CCOCC2)c1 ZINC000069560790 348852459 /nfs/dbraw/zinc/85/24/59/348852459.db2.gz DCVYTXFZWYCKOV-OLZOCXBDSA-N 1 0 280.372 0.417 50 0 CCAARO CCC(=O)N1CCC[C@H]1[C@@H]1CCC[N@@H+]1CC(N)=O ZINC000069601120 348854553 /nfs/dbraw/zinc/85/45/53/348854553.db2.gz ZYVHKTLLVRFTBF-QWRGUYRKSA-N 1 0 253.346 0.337 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(Cc2ncc(Cl)n2C)CC1 ZINC000069652177 348856673 /nfs/dbraw/zinc/85/66/73/348856673.db2.gz NDHXUNUQRQAVKE-SNVBAGLBSA-N 1 0 272.780 0.572 50 0 CCAARO CCc1nnc(CN2CCO[C@H](C[NH+](C)C)C2)o1 ZINC000069739161 348859720 /nfs/dbraw/zinc/85/97/20/348859720.db2.gz SQAIXTYEZRNNSW-SNVBAGLBSA-N 1 0 254.334 0.394 50 0 CCAARO C[C@H]([NH2+]CC(=O)NC1CCOCC1)[C@H](C)n1cccn1 ZINC000069774066 348860261 /nfs/dbraw/zinc/86/02/61/348860261.db2.gz BWHICAGTQZHYDO-RYUDHWBXSA-N 1 0 280.372 0.717 50 0 CCAARO CC(C)(O)C[NH+]1CCN(c2ccc3nncn3n2)CC1 ZINC000069815853 348862658 /nfs/dbraw/zinc/86/26/58/348862658.db2.gz IGVWHWQPTVRJLE-UHFFFAOYSA-N 1 0 276.344 0.017 50 0 CCAARO C[C@@H](O)C[NH+]1CCC(CN(C)Cc2nccn2C)CC1 ZINC000069901477 348865670 /nfs/dbraw/zinc/86/56/70/348865670.db2.gz RMPNQOUNYMXTER-CYBMUJFWSA-N 1 0 280.416 0.945 50 0 CCAARO C[C@H]1C[C@@H](N(C)CC2CC[NH+](CCO)CC2)C(=O)O1 ZINC000070011049 348869120 /nfs/dbraw/zinc/86/91/20/348869120.db2.gz VWJXJJFCEJWEAR-WCQYABFASA-N 1 0 270.373 0.327 50 0 CCAARO O=C(C[NH2+]CCn1cccn1)NCCc1ccccc1 ZINC000070021549 348870198 /nfs/dbraw/zinc/87/01/98/348870198.db2.gz LDQCVQYCWRYFMF-UHFFFAOYSA-N 1 0 272.352 0.832 50 0 CCAARO CCN(CC)S(=O)(=O)N1CCC[C@@H](C)[C@@H]1C[NH3+] ZINC000070177498 348876429 /nfs/dbraw/zinc/87/64/29/348876429.db2.gz JAQPQDHYXKRMHT-MNOVXSKESA-N 1 0 263.407 0.632 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](NS(=O)(=O)N2CCc3ccccc3C2)C1 ZINC000071762287 348911115 /nfs/dbraw/zinc/91/11/15/348911115.db2.gz BDVJZXJNARVDEI-ZIAGYGMSSA-N 1 0 295.408 0.759 50 0 CCAARO C[N@H+](CCn1cncn1)C[C@@H]1CCCN1c1cccnn1 ZINC000071860082 348911664 /nfs/dbraw/zinc/91/16/64/348911664.db2.gz SXQBOORQXSWACX-ZDUSSCGKSA-N 1 0 287.371 0.669 50 0 CCAARO C[N@H+](CCn1cncn1)C[C@H]1CCCN1c1cccnn1 ZINC000071860083 348911784 /nfs/dbraw/zinc/91/17/84/348911784.db2.gz SXQBOORQXSWACX-CYBMUJFWSA-N 1 0 287.371 0.669 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]CC(=O)NCc2ccccn2)c1 ZINC000072253204 348917233 /nfs/dbraw/zinc/91/72/33/348917233.db2.gz BRTHPPRIYWDMHO-CYBMUJFWSA-N 1 0 287.367 0.881 50 0 CCAARO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH2+]CCn2cccn2)C1 ZINC000072267818 348918203 /nfs/dbraw/zinc/91/82/03/348918203.db2.gz WLKWFAOQCWVCCB-CHWSQXEVSA-N 1 0 264.373 0.977 50 0 CCAARO O=C(C[NH2+][C@@H]1CCc2ncnn2C1)Nc1ccncc1 ZINC000075603534 349040645 /nfs/dbraw/zinc/04/06/45/349040645.db2.gz FZOSIFKNMMTVJB-LLVKDONJSA-N 1 0 272.312 0.216 50 0 CCAARO COCC[NH+]1CCC(NC(=O)c2ccc(C)[nH]c2=O)CC1 ZINC000075124164 349022876 /nfs/dbraw/zinc/02/28/76/349022876.db2.gz VKJIKQDHNLTZBW-UHFFFAOYSA-N 1 0 293.367 0.524 50 0 CCAARO CC[C@@H]1CN(Cc2nccn2C)CC[N@@H+]1C[C@@H](C)O ZINC000075129438 349023449 /nfs/dbraw/zinc/02/34/49/349023449.db2.gz KROZNHSGVHKGSN-CHWSQXEVSA-N 1 0 266.389 0.697 50 0 CCAARO CC[NH+](CC)CCNCc1c(C)c2nncn2[nH]c1=O ZINC000075273936 349030761 /nfs/dbraw/zinc/03/07/61/349030761.db2.gz JNSPZQQORGXVMM-UHFFFAOYSA-N 1 0 278.360 0.570 50 0 CCAARO CCSCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCCC1 ZINC000089275272 179764024 /nfs/dbraw/zinc/76/40/24/179764024.db2.gz HSLOPQLSLBQYCW-NWDGAFQWSA-N 1 0 292.470 0.591 50 0 CCAARO C[C@H]([C@H](C)[NH2+]CCCS(N)(=O)=O)n1cccn1 ZINC000078789637 349153299 /nfs/dbraw/zinc/15/32/99/349153299.db2.gz BLKGFFWQBGQNPE-VHSXEESVSA-N 1 0 260.363 0.101 50 0 CCAARO Cn1cc(C(=O)N2CCN(c3cc[nH+]cc3)CC2)ccc1=O ZINC000078913508 349159556 /nfs/dbraw/zinc/15/95/56/349159556.db2.gz XQUQYBKZLWUPAS-UHFFFAOYSA-N 1 0 298.346 0.743 50 0 CCAARO [NH3+][C@@H]1CCN(Cc2cnc(-c3ccccn3)nc2)C[C@H]1O ZINC000082138697 349291268 /nfs/dbraw/zinc/29/12/68/349291268.db2.gz CPZATEDQCCKYGK-TZMCWYRMSA-N 1 0 285.351 0.433 50 0 CCAARO CCCCS(=O)(=O)NC[C@](C)(O)C[NH+](C)C ZINC000084746777 349326606 /nfs/dbraw/zinc/32/66/06/349326606.db2.gz QQWNTFLWXJDIJS-JTQLQIEISA-N 1 0 252.380 0.019 50 0 CCAARO CC(C)CC[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCCC1 ZINC000089821159 349408526 /nfs/dbraw/zinc/40/85/26/349408526.db2.gz NDKWBHYSMFKZLQ-QWHCGFSZSA-N 1 0 274.430 0.884 50 0 CCAARO CCC1(CC)[C@H](OC)C[C@H]1[N@H+](C)CCS(N)(=O)=O ZINC000089948126 349416010 /nfs/dbraw/zinc/41/60/10/349416010.db2.gz RVQRXHBQONLTOW-GHMZBOCLSA-N 1 0 278.418 0.800 50 0 CCAARO CN1CCCc2ccc(S(=O)(=O)NCC[NH3+])cc21 ZINC000122466308 350065817 /nfs/dbraw/zinc/06/58/17/350065817.db2.gz SOQOGRWSOUAYPK-UHFFFAOYSA-N 1 0 269.370 0.306 50 0 CCAARO CCn1nc(C(C)C)cc1C(=O)N[C@@H]1C[NH2+]CC[C@H]1O ZINC000091326694 180135134 /nfs/dbraw/zinc/13/51/34/180135134.db2.gz FWJVUFXCUGVATA-DGCLKSJQSA-N 1 0 280.372 0.479 50 0 CCAARO CN(C)c1nccnc1N1C[C@H](CO)[C@H](C[NH+](C)C)C1 ZINC000091486896 180167941 /nfs/dbraw/zinc/16/79/41/180167941.db2.gz VQCJFUDRSCYCKP-VXGBXAGGSA-N 1 0 279.388 0.149 50 0 CCAARO CCC[C@]1(CO)CCC[N@H+](Cc2cc(=O)[nH]c(=O)[nH]2)C1 ZINC000091411639 180149172 /nfs/dbraw/zinc/14/91/72/180149172.db2.gz XUQBKPALIUKCKB-AWEZNQCLSA-N 1 0 281.356 0.850 50 0 CCAARO Cc1c[nH]c(C(=O)N2C[C@H](CO)C[C@H](C[NH+](C)C)C2)n1 ZINC000091593917 180201640 /nfs/dbraw/zinc/20/16/40/180201640.db2.gz WMJJKYKTLSLPKX-VXGBXAGGSA-N 1 0 280.372 0.350 50 0 CCAARO Cc1cnn(CCC(=O)N2C[C@H](CO)[C@H](C[NH+](C)C)C2)c1 ZINC000091706374 180230487 /nfs/dbraw/zinc/23/04/87/180230487.db2.gz OXQNEFLTKFCMCQ-ZIAGYGMSSA-N 1 0 294.399 0.210 50 0 CCAARO CCC[C@@]1(CO)CCC[N@H+](CCCn2cnnn2)C1 ZINC000091712979 180231204 /nfs/dbraw/zinc/23/12/04/180231204.db2.gz FMRPPMHEAJYPAL-CYBMUJFWSA-N 1 0 267.377 0.938 50 0 CCAARO Cc1nnsc1C(=O)N1CC[C@@]2(O)CC[NH2+]C[C@H]2C1 ZINC000091908413 180284801 /nfs/dbraw/zinc/28/48/01/180284801.db2.gz IDIVKPHFVSAJCE-CABZTGNLSA-N 1 0 282.369 0.033 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N[C@@H](C(N)=O)c1ccc(F)cc1 ZINC000137108197 350432422 /nfs/dbraw/zinc/43/24/22/350432422.db2.gz BLFLRZLVVBWYMX-CYBMUJFWSA-N 1 0 281.331 0.809 50 0 CCAARO Cn1ccc(C(=O)N[C@H]2CC[N@@H+](C3CC3)C2)cc1=O ZINC000144351780 350462597 /nfs/dbraw/zinc/46/25/97/350462597.db2.gz BVQMRRWNHUUPRB-NSHDSACASA-N 1 0 261.325 0.352 50 0 CCAARO C[C@@H]1CCCC[C@@H]1OCCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000151626942 350505756 /nfs/dbraw/zinc/50/57/56/350505756.db2.gz DNYVRGGUJOVKDM-VOAKCMCISA-N 1 0 270.373 0.421 50 0 CCAARO C[C@@H]1CN(C(=O)c2cc(C(N)=O)cs2)C[C@@H](C)[NH2+]1 ZINC000153946273 350569337 /nfs/dbraw/zinc/56/93/37/350569337.db2.gz KTECJNIICMGPLS-HTQZYQBOSA-N 1 0 267.354 0.669 50 0 CCAARO C[N@@H+]1CCN(Cc2ncc[nH]2)C[C@@]12CCNC(=O)CC2 ZINC000108035233 186202039 /nfs/dbraw/zinc/20/20/39/186202039.db2.gz YJUFZLVYSMEDKN-CQSZACIVSA-N 1 0 277.372 0.196 50 0 CCAARO C[C@@H]1CN(C(=O)C2([NH3+])Cc3ccccc3C2)C[C@H](C)[NH2+]1 ZINC000153419596 350557455 /nfs/dbraw/zinc/55/74/55/350557455.db2.gz HQOHGGDBFIKNCI-TXEJJXNPSA-N 1 0 273.380 0.692 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)[C@H](C)COC ZINC000108480536 186220179 /nfs/dbraw/zinc/22/01/79/186220179.db2.gz YQMSCPBIVBPPSB-GHMZBOCLSA-N 1 0 264.391 0.425 50 0 CCAARO C[C@H]([NH3+])C(=O)N1CCC[C@H]1CN1C[C@@H](C)O[C@@H](C)C1 ZINC000166155166 350797019 /nfs/dbraw/zinc/79/70/19/350797019.db2.gz HGMSEJWIYYSGPV-RNJOBUHISA-N 1 0 269.389 0.434 50 0 CCAARO Cn1ccnc1CN1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000171644809 350923863 /nfs/dbraw/zinc/92/38/63/350923863.db2.gz ICZNLQQGQXYUJO-CYBMUJFWSA-N 1 0 264.373 0.574 50 0 CCAARO O=C([C@H]1CCC[NH2+]1)N1CCC[C@H](C2OCCO2)C1 ZINC000182105179 351347594 /nfs/dbraw/zinc/34/75/94/351347594.db2.gz AOCLDIVDCJJYHX-WDEREUQCSA-N 1 0 254.330 0.350 50 0 CCAARO CN(C)c1noc(CN2CCC[C@@H](Cn3ccnn3)C2)n1 ZINC000192768166 351796839 /nfs/dbraw/zinc/79/68/39/351796839.db2.gz MHIOIEFTRREKRJ-LLVKDONJSA-N 1 0 291.359 0.639 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCC[C@@H](C(=O)NCC(F)(F)F)C1 ZINC000195531520 351918536 /nfs/dbraw/zinc/91/85/36/351918536.db2.gz VAWTWTPOANUCQY-ZJUUUORDSA-N 1 0 298.305 0.384 50 0 CCAARO CN(CCCOc1ccc(F)cc1)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000195543248 351918737 /nfs/dbraw/zinc/91/87/37/351918737.db2.gz YUYSCSKDBPTRIX-JSGCOSHPSA-N 1 0 296.342 0.776 50 0 CCAARO COC(=O)CN1CCC([NH2+]Cc2cc(C)no2)CC1 ZINC000195566296 351919246 /nfs/dbraw/zinc/91/92/46/351919246.db2.gz AFCUFHGIWTXFFJ-UHFFFAOYSA-N 1 0 267.329 0.710 50 0 CCAARO OC[C@H]1CCC[N@@H+]1C[C@@H]1CCCN1CCC1OCCO1 ZINC000195565949 351919555 /nfs/dbraw/zinc/91/95/55/351919555.db2.gz FVWOJMYIKZJHRG-UONOGXRCSA-N 1 0 284.400 0.671 50 0 CCAARO CC(=O)c1cc(C[N@H+]2C[C@@H]3C[C@@H](O)[C@@H](O)C[C@@H]3C2)n(C)c1 ZINC000214950233 351932370 /nfs/dbraw/zinc/93/23/70/351932370.db2.gz YEXLZIGQLSUFHN-UPUJQMMVSA-N 1 0 292.379 0.791 50 0 CCAARO C[NH+](C)CC(=O)N1CCc2[nH]c(-c3cccnc3)nc2C1 ZINC000215620572 351937029 /nfs/dbraw/zinc/93/70/29/351937029.db2.gz XFLDIWLGHQLVRJ-UHFFFAOYSA-N 1 0 285.351 0.918 50 0 CCAARO CN(C)c1ccc(C[N@H+](C)C[C@H]2COCCO2)cn1 ZINC000215761853 351938030 /nfs/dbraw/zinc/93/80/30/351938030.db2.gz PGEAWPRGVLRIFA-ZDUSSCGKSA-N 1 0 265.357 0.995 50 0 CCAARO CS(=O)(=O)C[C@@H]1CCCN(Cc2cccnc2N)C1 ZINC000216393512 351940804 /nfs/dbraw/zinc/94/08/04/351940804.db2.gz PUYVCAGYDGDFFG-LLVKDONJSA-N 1 0 283.397 0.920 50 0 CCAARO CN(C)c1ncc(C[N@@H+]2CCCC[C@@H]2CO)cn1 ZINC000216338683 351940833 /nfs/dbraw/zinc/94/08/33/351940833.db2.gz GVRRANCFYUFVES-GFCCVEGCSA-N 1 0 250.346 0.889 50 0 CCAARO CN(CCCn1cccn1)C(=O)C[N@@H+]1CCC[C@@H](O)C1 ZINC000219307056 351966606 /nfs/dbraw/zinc/96/66/06/351966606.db2.gz AOXQYSPXPDKUIT-CYBMUJFWSA-N 1 0 280.372 0.188 50 0 CCAARO Cc1ccccc1CNC(=O)C[N@@H+]1C[C@H](O)[C@@H](C)C1 ZINC000221699986 351979942 /nfs/dbraw/zinc/97/99/42/351979942.db2.gz GTPQTKSSRKKRNQ-JSGCOSHPSA-N 1 0 262.353 0.924 50 0 CCAARO C[NH2+][C@H]1CCCN(S(=O)(=O)[C@H](C)CCOC)C1 ZINC000225427435 352004614 /nfs/dbraw/zinc/00/46/14/352004614.db2.gz BXAGTIKAQLZNEZ-MNOVXSKESA-N 1 0 264.391 0.425 50 0 CCAARO C[C@@H]1C[C@H](NC(=O)c2csc(CN)n2)C[N@@H+]1C1CC1 ZINC000237591697 352273770 /nfs/dbraw/zinc/27/37/70/352273770.db2.gz KAAHBIRPANVUOL-BDAKNGLRSA-N 1 0 280.397 0.957 50 0 CCAARO Cc1nccn1CCCC(=O)N1CCC[NH2+]CC1 ZINC000237620377 352275739 /nfs/dbraw/zinc/27/57/39/352275739.db2.gz BTKBXYACFKELHK-UHFFFAOYSA-N 1 0 250.346 0.794 50 0 CCAARO C[NH2+]C[C@H]1CCCN1C(=O)Cn1cc(C2CC2)nn1 ZINC000237236603 352255177 /nfs/dbraw/zinc/25/51/77/352255177.db2.gz GKIDDSOJNXWHEN-LLVKDONJSA-N 1 0 263.345 0.366 50 0 CCAARO Cn1cc(S(=O)(=O)N2CCC(C[NH3+])CC2)nc1Cl ZINC000237797726 352283756 /nfs/dbraw/zinc/28/37/56/352283756.db2.gz GAEUIHTZIPDNPK-UHFFFAOYSA-N 1 0 292.792 0.433 50 0 CCAARO CN(C1CCC([NH3+])CC1)S(=O)(=O)c1cnc2n1CCC2 ZINC000240412885 352303715 /nfs/dbraw/zinc/30/37/15/352303715.db2.gz FONJYSKHQFZFKJ-UHFFFAOYSA-N 1 0 298.412 0.720 50 0 CCAARO O=c1[nH]ccn1CC[N@@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000244794581 352313009 /nfs/dbraw/zinc/31/30/09/352313009.db2.gz QPKGKAFUBGXLPC-NSHDSACASA-N 1 0 261.329 0.779 50 0 CCAARO O=C(CCC[NH+]1CCCC1)NCCn1cncn1 ZINC000244852543 352314258 /nfs/dbraw/zinc/31/42/58/352314258.db2.gz UUHQSTIEBLMHIX-UHFFFAOYSA-N 1 0 251.334 0.270 50 0 CCAARO C[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cccnc1 ZINC000247318253 352409019 /nfs/dbraw/zinc/40/90/19/352409019.db2.gz ONDADLCNZLLWQH-RYUDHWBXSA-N 1 0 281.381 0.939 50 0 CCAARO O=S(=O)(C[C@H]1CCCO1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000247479284 352417139 /nfs/dbraw/zinc/41/71/39/352417139.db2.gz IZLHPCVBWSHTJT-NWDGAFQWSA-N 1 0 274.386 0.275 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)[C@H](C)COC ZINC000247224452 352405311 /nfs/dbraw/zinc/40/53/11/352405311.db2.gz WLONJBREIFQYTG-JHJVBQTASA-N 1 0 290.429 0.910 50 0 CCAARO Cc1ncoc1C(=O)N1CC[C@H](CO)[C@H]([NH+](C)C)C1 ZINC000257176315 352547882 /nfs/dbraw/zinc/54/78/82/352547882.db2.gz CGTJUTNXXMRHCO-GHMZBOCLSA-N 1 0 267.329 0.368 50 0 CCAARO Cc1cc[nH+]c(NCCNC(=O)C2(C(N)=O)CC2)c1 ZINC000252482715 352515543 /nfs/dbraw/zinc/51/55/43/352515543.db2.gz DMIUCJKKZCLMDZ-UHFFFAOYSA-N 1 0 262.313 0.184 50 0 CCAARO CCc1cc(CN2CCN([C@@H]3CC[NH2+]C3)CC2)on1 ZINC000252508692 352518213 /nfs/dbraw/zinc/51/82/13/352518213.db2.gz XQZDBQOTMHFFPJ-CYBMUJFWSA-N 1 0 264.373 0.717 50 0 CCAARO NC(=O)[C@@H]1CCCN1C1CC[NH+]([C@@H]2CCCC[C@H]2O)CC1 ZINC000252512820 352518452 /nfs/dbraw/zinc/51/84/52/352518452.db2.gz VZJIJBFVTICQGJ-QLFBSQMISA-N 1 0 295.427 0.704 50 0 CCAARO COC(=O)[C@](C)(O)C[N@@H+]1CCC[C@@H](C(=O)NCC2CC2)C1 ZINC000252549467 352519320 /nfs/dbraw/zinc/51/93/20/352519320.db2.gz RGLVOMJWKATBCK-IUODEOHRSA-N 1 0 298.383 0.149 50 0 CCAARO CNC(=O)[C@@H]1C[N@H+](Cc2cccc(OC)n2)C[C@H]1COC ZINC000257189724 352551287 /nfs/dbraw/zinc/55/12/87/352551287.db2.gz NZYGOJXAXFJDGA-WCQYABFASA-N 1 0 293.367 0.531 50 0 CCAARO CC[C@@H]1CN(c2ncnc3nc[nH]c32)CC[N@@H+]1CCOC ZINC000266396874 352700036 /nfs/dbraw/zinc/70/00/36/352700036.db2.gz OUBZZYXHVKAFHV-LLVKDONJSA-N 1 0 290.371 0.900 50 0 CCAARO O=C(NCCOc1ccc(Cl)cc1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000277858136 353270549 /nfs/dbraw/zinc/27/05/49/353270549.db2.gz MZIKTBUPMNTFMP-CMPLNLGQSA-N 1 0 284.743 0.558 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)Cc2cn3ccccc3n2)C1 ZINC000157717769 188334332 /nfs/dbraw/zinc/33/43/32/188334332.db2.gz GBLKRNLGBXSYSN-NSHDSACASA-N 1 0 258.325 0.827 50 0 CCAARO Cc1cncc(CN2CCO[C@@H](CN(C)CC(N)=O)C2)c1 ZINC000282018034 353392179 /nfs/dbraw/zinc/39/21/79/353392179.db2.gz KBYVKVNTCVRHBU-AWEZNQCLSA-N 1 0 292.383 0.008 50 0 CCAARO C[C@@H]([NH3+])C(=O)NCc1cn(C)nc1C(F)(F)F ZINC000157918378 188347189 /nfs/dbraw/zinc/34/71/89/188347189.db2.gz RLOGSWBAMBWOAB-RXMQYKEDSA-N 1 0 250.224 0.402 50 0 CCAARO NC(=O)COc1ccccc1C(=O)N1CCC[C@H]([NH3+])C1 ZINC000158531419 188380736 /nfs/dbraw/zinc/38/07/36/188380736.db2.gz QKMSBCKNDCYENQ-JTQLQIEISA-N 1 0 277.324 0.114 50 0 CCAARO O=C(NCc1nc2cc(Cl)ccc2[nH]1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299769540 354049451 /nfs/dbraw/zinc/04/94/51/354049451.db2.gz XYDJZUBQWCDOHI-KCJUWKMLSA-N 1 0 294.742 0.555 50 0 CCAARO COCCCn1cnnc1CNC(=O)[C@H]1CCCC[N@@H+]1C ZINC000299774336 354050745 /nfs/dbraw/zinc/05/07/45/354050745.db2.gz GRELFKXEXOGPHV-GFCCVEGCSA-N 1 0 295.387 0.415 50 0 CCAARO Cc1ncc2c(c1CNC(=O)c1ccc(=O)[nH]n1)CC[NH2+]C2 ZINC000299781185 354051780 /nfs/dbraw/zinc/05/17/80/354051780.db2.gz WMPDKDSAHUBZKV-UHFFFAOYSA-N 1 0 299.334 0.049 50 0 CCAARO O=C(NC1CC[NH+](Cc2cccnc2)CC1)c1cn[nH]n1 ZINC000299798452 354054331 /nfs/dbraw/zinc/05/43/31/354054331.db2.gz SFBZBHVRYFPCET-UHFFFAOYSA-N 1 0 286.339 0.594 50 0 CCAARO CN(C)S(=O)(=O)CC[N@@H+]1CCC[C@H]1CCCO ZINC000310306673 354188769 /nfs/dbraw/zinc/18/87/69/354188769.db2.gz PBSYPQBNVQDBHM-NSHDSACASA-N 1 0 264.391 0.115 50 0 CCAARO CC(C)(C)OC(=O)[C@@H]1CC(=O)N(C2CC[NH2+]CC2)C1 ZINC000328579426 354232297 /nfs/dbraw/zinc/23/22/97/354232297.db2.gz HQFQKQYBDAOXDG-SNVBAGLBSA-N 1 0 268.357 0.929 50 0 CCAARO C[C@@H](C[NH+]1CCOCC1)C(=O)NCC1(CO)CCC1 ZINC000331392863 354561210 /nfs/dbraw/zinc/56/12/10/354561210.db2.gz DPJCIXLGHNLRDY-LBPRGKRZSA-N 1 0 270.373 0.234 50 0 CCAARO CNS(=O)(=O)C[C@@H]1CCC[N@@H+]1C[C@H]1CC[C@@H](C)O1 ZINC000332662160 354714708 /nfs/dbraw/zinc/71/47/08/354714708.db2.gz GFCHTADLKJJXKI-GRYCIOLGSA-N 1 0 276.402 0.568 50 0 CCAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCNC(=O)c1cn[nH]n1 ZINC000341057222 355596062 /nfs/dbraw/zinc/59/60/62/355596062.db2.gz JRSWNRWKCQQGJC-AOOOYVTPSA-N 1 0 251.334 0.797 50 0 CCAARO COCCn1nnc2c1CC[N@H+](C[C@@H]1CCCOC1)C2 ZINC000328769440 202049675 /nfs/dbraw/zinc/04/96/75/202049675.db2.gz INANYMIHWBQMQD-LBPRGKRZSA-N 1 0 280.372 0.709 50 0 CCAARO CN(C(=O)C[C@@H]1CCCC(=O)N1)C1CC[NH+](C)CC1 ZINC000377159896 357545284 /nfs/dbraw/zinc/54/52/84/357545284.db2.gz VESGFWSRSVAFNU-NSHDSACASA-N 1 0 267.373 0.598 50 0 CCAARO COCC[N@@H+]1CC[C@H](Cn2cnc3cnccc3c2=O)C1 ZINC000584890508 359230650 /nfs/dbraw/zinc/23/06/50/359230650.db2.gz VSKMQTNBNQBOKM-LBPRGKRZSA-N 1 0 288.351 0.760 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@H]1CO)c1ccc(O)cn1 ZINC000584891467 359232049 /nfs/dbraw/zinc/23/20/49/359232049.db2.gz BWBJVOVIHDPUSJ-LBPRGKRZSA-N 1 0 293.367 0.754 50 0 CCAARO CCOC(=O)N1CCC([NH2+]CCc2ncnn2C)CC1 ZINC000584893982 359234612 /nfs/dbraw/zinc/23/46/12/359234612.db2.gz CMLXWEXYOCIICO-UHFFFAOYSA-N 1 0 281.360 0.568 50 0 CCAARO CCCCNC(=O)[C@@H](C)N1CCC[C@](O)(C[NH+](C)C)C1 ZINC000585141949 359252653 /nfs/dbraw/zinc/25/26/53/359252653.db2.gz JPANHIVDIYRGPO-HIFRSBDPSA-N 1 0 285.432 0.680 50 0 CCAARO Cc1ncc(CN2CC[C@@H](C[NH+](C)C)[C@H](O)C2)cn1 ZINC000584885344 359225018 /nfs/dbraw/zinc/22/50/18/359225018.db2.gz MUSHZBKXDNVIEB-UONOGXRCSA-N 1 0 264.373 0.529 50 0 CCAARO O=C([C@@H]1CCC[NH2+]C1)N1CCO[C@@H]([C@@H]2CCCO2)C1 ZINC000122017918 296019942 /nfs/dbraw/zinc/01/99/42/296019942.db2.gz DRNANSGWNHUUDM-FRRDWIJNSA-N 1 0 268.357 0.392 50 0 CCAARO C[C@@H]1C[C@H]1N1C[C@H](NC(=O)C2([NH3+])CCCCC2)CC1=O ZINC000299753162 200858256 /nfs/dbraw/zinc/85/82/56/200858256.db2.gz XCWXBHHOMWJQNK-IJLUTSLNSA-N 1 0 279.384 0.774 50 0 CCAARO COC(=O)[C@@H]1CCCCC[C@@H]1[NH2+][C@@H]1CCN(C)C1=O ZINC000195568786 283987153 /nfs/dbraw/zinc/98/71/53/283987153.db2.gz SOKVCMFCGARFLR-GRYCIOLGSA-N 1 0 268.357 0.929 50 0 CCAARO COCCOc1cccc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)c1 ZINC000237184967 189866897 /nfs/dbraw/zinc/86/68/97/189866897.db2.gz NCETYZLCWMGOSS-JSGCOSHPSA-N 1 0 294.351 0.051 50 0 CCAARO O=C([C@H]1CCC(=O)NC1)N1CC[NH+](C2CCCC2)CC1 ZINC000047842184 284545821 /nfs/dbraw/zinc/54/58/21/284545821.db2.gz QWCUYVXKHAIVCA-LBPRGKRZSA-N 1 0 279.384 0.599 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)Cc1ccon1 ZINC000257366017 190038525 /nfs/dbraw/zinc/03/85/25/190038525.db2.gz GESBMRIWCITUBS-PWSUYJOCSA-N 1 0 285.369 0.673 50 0 CCAARO [NH3+][C@H]1CC[C@@H](NC(=O)c2cc(=O)nc3sccn32)CC1 ZINC000244594263 256867882 /nfs/dbraw/zinc/86/78/82/256867882.db2.gz DJLJDNPNPRSZFP-DTORHVGOSA-N 1 0 292.364 0.756 50 0 CCAARO NC(=O)C1CC[NH+](C[C@@H](O)COCc2ccccc2)CC1 ZINC000023387092 388803528 /nfs/dbraw/zinc/80/35/28/388803528.db2.gz KMJIEGAWAVMXSC-OAHLLOKOSA-N 1 0 292.379 0.761 50 0 CCAARO Cc1cccc(S(=O)(=O)N2CCO[C@@H](C[NH3+])C2)c1 ZINC000011887600 388776151 /nfs/dbraw/zinc/77/61/51/388776151.db2.gz NZXGIKQRKNIAMZ-NSHDSACASA-N 1 0 270.354 0.343 50 0 CCAARO OC[C@@]1([NH2+]C2CCN(c3nccs3)CC2)CCOC1 ZINC000186650770 388845252 /nfs/dbraw/zinc/84/52/52/388845252.db2.gz MTRRJSUNAWYNNJ-ZDUSSCGKSA-N 1 0 283.397 0.853 50 0 CCAARO CCn1cc(CN(C)C[C@@]2(O)CCC[N@H+](C)C2)cn1 ZINC000041123519 388861525 /nfs/dbraw/zinc/86/15/25/388861525.db2.gz FAPOWPQBTVBJFP-CQSZACIVSA-N 1 0 266.389 0.792 50 0 CCAARO CC[NH+]1CCN([C@H](C)CNC(=O)c2cnc(C)cn2)CC1 ZINC000046947369 388878174 /nfs/dbraw/zinc/87/81/74/388878174.db2.gz WFJKCEPYGOBTIG-CYBMUJFWSA-N 1 0 291.399 0.541 50 0 CCAARO [NH3+]Cc1nc2c(nnn2Cc2ccccc2)c(=O)[nH]1 ZINC000049478757 388920903 /nfs/dbraw/zinc/92/09/03/388920903.db2.gz LSIQGXFUVPMWOV-UHFFFAOYSA-N 1 0 256.269 0.434 50 0 CCAARO C[NH2+]CC(=O)N1CCN(Cc2cccc(OC)c2)C(=O)C1 ZINC000071754484 388957820 /nfs/dbraw/zinc/95/78/20/388957820.db2.gz UPSZUEAVIKIBFX-UHFFFAOYSA-N 1 0 291.351 0.085 50 0 CCAARO CC[N@@H+]1CCC[C@H](c2nnc(CN3CCOCC3)n2C)C1 ZINC000072431800 388963859 /nfs/dbraw/zinc/96/38/59/388963859.db2.gz ZQCUGGWRDQGKKN-ZDUSSCGKSA-N 1 0 293.415 0.847 50 0 CCAARO C[C@H]([C@H](C)[NH2+]Cc1cc(=O)n(C)c(=O)n1C)n1cccn1 ZINC000069769185 388951909 /nfs/dbraw/zinc/95/19/09/388951909.db2.gz CUINVVVDFTUTKN-WDEREUQCSA-N 1 0 291.355 0.020 50 0 CCAARO CC(=O)N1CCC[N@@H+](C[C@H](O)COC(C)C)CC1 ZINC000070193420 388954908 /nfs/dbraw/zinc/95/49/08/388954908.db2.gz MRSLBFVSHWCQAY-ZDUSSCGKSA-N 1 0 258.362 0.327 50 0 CCAARO C[C@@H]1CN(C(=O)CCOC[C@@H]2CCCO2)C[C@H]1[NH+](C)C ZINC000078895330 388990788 /nfs/dbraw/zinc/99/07/88/388990788.db2.gz NFEUZXFNEOVLES-HZSPNIEDSA-N 1 0 284.400 0.981 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@H]1[NH+](C)C ZINC000078895084 388990855 /nfs/dbraw/zinc/99/08/55/388990855.db2.gz METNMEBSJJKENI-IJLUTSLNSA-N 1 0 267.373 0.263 50 0 CCAARO CCCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1 ZINC000089954766 389018233 /nfs/dbraw/zinc/01/82/33/389018233.db2.gz HUPZHRNHPLQNDY-VXGBXAGGSA-N 1 0 260.403 0.638 50 0 CCAARO C[C@H]1CN(C(=O)c2csc(CC[NH3+])n2)C[C@H](C)O1 ZINC000090945277 389021568 /nfs/dbraw/zinc/02/15/68/389021568.db2.gz RJZYKXSBRGPIMF-IUCAKERBSA-N 1 0 269.370 0.894 50 0 CCAARO NC(=O)c1cncc(N2CCC(C[NH+]3CCCC3)CC2)n1 ZINC000301543169 389053831 /nfs/dbraw/zinc/05/38/31/389053831.db2.gz WBJLPJFQKGCODC-UHFFFAOYSA-N 1 0 289.383 0.888 50 0 CCAARO CC[N@H+](CCNC(=O)C(=O)Nc1cccnc1)C1CC1 ZINC000096410744 389060653 /nfs/dbraw/zinc/06/06/53/389060653.db2.gz CYQRRCNJIMTHNX-UHFFFAOYSA-N 1 0 276.340 0.621 50 0 CCAARO CC(C)[N@@H+]1CCO[C@H](CC(=O)N(C)CCn2cccn2)C1 ZINC000097655308 389068225 /nfs/dbraw/zinc/06/82/25/389068225.db2.gz PLVVVTZNJSLXJM-CQSZACIVSA-N 1 0 294.399 0.841 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(C[C@@H]2CCCCO2)C[C@@H]1C ZINC000106840865 389094503 /nfs/dbraw/zinc/09/45/03/389094503.db2.gz WQPRGTKYPMNWOW-IHRRRGAJSA-N 1 0 256.390 0.942 50 0 CCAARO COc1ccc(CN(C)C[C@@H]2C[C@@H](O)C[NH2+]2)c(OC)c1 ZINC000328598365 389128570 /nfs/dbraw/zinc/12/85/70/389128570.db2.gz LUSDVZCJWPIFFC-QWHCGFSZSA-N 1 0 280.368 0.858 50 0 CCAARO CC(C)[C@@H]1C(=O)NCCN1C(=O)[C@H]1CC[C@@H]([NH3+])C1 ZINC000236622494 389170020 /nfs/dbraw/zinc/17/00/20/389170020.db2.gz NQXXTRZVFANZCG-HBNTYKKESA-N 1 0 253.346 0.097 50 0 CCAARO [NH3+][C@@H]1CN(C(=O)[C@H]2CCOC2)C[C@H]1c1ccccc1 ZINC000261883463 389278269 /nfs/dbraw/zinc/27/82/69/389278269.db2.gz YWMLRGOIOIVRHM-MELADBBJSA-N 1 0 260.337 0.976 50 0 CCAARO CCOC(=O)[C@@H](CC(=O)N(C)CC[N@H+](C)C1CC1)C(C)=O ZINC000408518014 389372844 /nfs/dbraw/zinc/37/28/44/389372844.db2.gz RQZFLKGSZHDXAV-ZDUSSCGKSA-N 1 0 298.383 0.697 50 0 CCAARO Cn1c(CC[NH3+])nnc1SCCn1cc(Cl)cn1 ZINC000426445672 389667804 /nfs/dbraw/zinc/66/78/04/389667804.db2.gz SOEXQXSTMMYEMF-UHFFFAOYSA-N 1 0 286.792 0.959 50 0 CCAARO C[C@@H](CS(C)(=O)=O)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000426478182 389668631 /nfs/dbraw/zinc/66/86/31/389668631.db2.gz VWHOAMXNSICTGT-HHHUOAJASA-N 1 0 258.387 0.102 50 0 CCAARO C[NH2+]Cc1nnc(SCCO)n1C[C@@H]1CCCO1 ZINC000426503216 389670341 /nfs/dbraw/zinc/67/03/41/389670341.db2.gz DIYMVFVPQNRAFK-VIFPVBQESA-N 1 0 272.374 0.261 50 0 CCAARO C[C@@H](C(=O)NCCc1cn[nH]n1)[NH+]1CCCCC1 ZINC000426589116 389673477 /nfs/dbraw/zinc/67/34/77/389673477.db2.gz SKOSBDFKWCORHQ-JTQLQIEISA-N 1 0 251.334 0.338 50 0 CCAARO CNC(=O)c1ccc(CSc2nnc(C[NH2+]C)n2C)o1 ZINC000426589813 389673746 /nfs/dbraw/zinc/67/37/46/389673746.db2.gz RVJCPDZEJYDNAF-UHFFFAOYSA-N 1 0 295.368 0.779 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCN(c2cc(C3CC3)ncn2)C1 ZINC000095359394 184952353 /nfs/dbraw/zinc/95/23/53/184952353.db2.gz CORKWKOQYDXOME-AWEZNQCLSA-N 1 0 262.357 0.857 50 0 CCAARO CCn1cnnc1CCn1cc([C@@H]2CCC[NH2+]C2)nn1 ZINC000095367770 184955273 /nfs/dbraw/zinc/95/52/73/184955273.db2.gz HSVCTWASUFHSOG-LLVKDONJSA-N 1 0 275.360 0.599 50 0 CCAARO CN1CC[N@H+](CCC(=O)Nc2cccc(F)c2)[C@H](CO)C1 ZINC000585116124 390357200 /nfs/dbraw/zinc/35/72/00/390357200.db2.gz HXYCNOFESLCMAJ-AWEZNQCLSA-N 1 0 295.358 0.763 50 0 CCAARO C[C@H](C(=O)N1CCC[C@@H](C(=O)NCC2CC2)C1)[NH+](C)C ZINC000585121225 390358009 /nfs/dbraw/zinc/35/80/09/390358009.db2.gz IZKRPWGZVVBMJG-DGCLKSJQSA-N 1 0 281.400 0.701 50 0 CCAARO CCn1ccnc1[C@H](C)NC(=O)N[C@@H]1CCCN(C)C1=O ZINC000527991700 390727271 /nfs/dbraw/zinc/72/72/71/390727271.db2.gz WLQVCKMBUJQDQU-WDEREUQCSA-N 1 0 293.371 0.884 50 0 CCAARO CCOC[C@@H]1CN(C(=O)NCC[C@@H]2CCC[NH2+]C2)CCO1 ZINC000529331182 285449612 /nfs/dbraw/zinc/44/96/12/285449612.db2.gz JDEKCCQVCVYLIA-KBPBESRZSA-N 1 0 299.415 0.823 50 0 CCAARO CC[C@@H]1NC(=O)[C@H]2C[N@H+](CC(C)C)CCN2C1=O ZINC000014748631 397374043 /nfs/dbraw/zinc/37/40/43/397374043.db2.gz NUVMQFDRWBYQDW-WDEREUQCSA-N 1 0 253.346 0.064 50 0 CCAARO CS(=O)(=O)[C@@H]1CCC[C@@H]1[NH2+]CCCn1cccn1 ZINC000135726940 286627715 /nfs/dbraw/zinc/62/77/15/286627715.db2.gz QWKWVGCYPFPUQS-NWDGAFQWSA-N 1 0 271.386 0.829 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CCCCN1C(=O)CN1CCCC1=O ZINC000063192611 286921851 /nfs/dbraw/zinc/92/18/51/286921851.db2.gz FFENJFJYFRPEJN-GHMZBOCLSA-N 1 0 253.346 0.337 50 0 CCAARO C[C@H]1CN(C(=O)CSc2nc(N)cc(N)[nH+]2)C[C@H](C)O1 ZINC000006533394 170211273 /nfs/dbraw/zinc/21/12/73/170211273.db2.gz QIWZUQCTQIHTLQ-YUMQZZPRSA-N 1 0 297.384 0.369 50 0 CCAARO CCOC(=O)[C@@]1(CC)C[C@@H](CSC(N)=[NH2+])OC1=O ZINC000008553001 170339949 /nfs/dbraw/zinc/33/99/49/170339949.db2.gz PCNYWKNVPTYZLX-WRWORJQWSA-N 1 0 274.342 0.888 50 0 CCAARO [NH3+]C[C@@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)CCO1 ZINC000011887494 170453210 /nfs/dbraw/zinc/45/32/10/170453210.db2.gz DULRILILBLOSSG-SNVBAGLBSA-N 1 0 290.772 0.688 50 0 CCAARO O=S1(=O)C[C@H](O)[C@@H]([NH2+]CCc2ccccc2F)C1 ZINC000011999797 170466117 /nfs/dbraw/zinc/46/61/17/170466117.db2.gz SQUNCHFCXNPSEY-RYUDHWBXSA-N 1 0 273.329 0.116 50 0 CCAARO Cc1nnc(CN(C)[C@@H]2CC[N@H+](C[C@H]3CCOC3)C2)o1 ZINC000107353880 411699157 /nfs/dbraw/zinc/69/91/57/411699157.db2.gz AWJOMHPZROZMPO-CHWSQXEVSA-N 1 0 280.372 0.921 50 0 CCAARO C[NH+](C)CC(C)(C)CNc1cc([C@@H]2CCOC2)nc(N)n1 ZINC000426394546 411817827 /nfs/dbraw/zinc/81/78/27/411817827.db2.gz HZGWPRHMBVNUAC-LLVKDONJSA-N 1 0 293.415 0.984 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1Nc1nc(N(C)C)nc2c1CCCC2 ZINC000534646597 411828193 /nfs/dbraw/zinc/82/81/93/411828193.db2.gz KBIZQUMLMWUDNW-STQMWFEESA-N 1 0 291.399 0.820 50 0 CCAARO CCNS(=O)(=O)c1ccc(OCC[NH3+])c(C)c1 ZINC000020267908 171124304 /nfs/dbraw/zinc/12/43/04/171124304.db2.gz YJJJGTLBPBQGHZ-UHFFFAOYSA-N 1 0 258.343 0.631 50 0 CCAARO O=C(NCc1ccccc1Cl)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000020434074 171199268 /nfs/dbraw/zinc/19/92/68/171199268.db2.gz CYOMELBLAYXDLS-ONGXEEELSA-N 1 0 254.717 0.679 50 0 CCAARO O=C(NCc1ccccc1Cl)[C@H]1C[C@H](O)C[NH2+]1 ZINC000020434072 171199414 /nfs/dbraw/zinc/19/94/14/171199414.db2.gz CYOMELBLAYXDLS-GXSJLCMTSA-N 1 0 254.717 0.679 50 0 CCAARO CC(=O)N1CCN(C(=O)CC[N@H+]2CCC[C@@H](C)C2)CC1 ZINC000020608373 171267587 /nfs/dbraw/zinc/26/75/87/171267587.db2.gz WUEAYOSHDCKICK-CYBMUJFWSA-N 1 0 281.400 0.799 50 0 CCAARO CS(=O)(=O)c1cccc(C(=O)N2CC[NH2+]CC2)c1 ZINC000021958698 171342292 /nfs/dbraw/zinc/34/22/92/171342292.db2.gz GWEJONLWODDJEY-UHFFFAOYSA-N 1 0 268.338 0.136 50 0 CCAARO O=S1(=O)C[C@H]([NH2+]C2CCCCCCC2)[C@H](O)C1 ZINC000037487422 173230077 /nfs/dbraw/zinc/23/00/77/173230077.db2.gz PVTMPSBINJTCII-NWDGAFQWSA-N 1 0 261.387 0.847 50 0 CCAARO COc1ccccc1CN(C)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000038059179 174069602 /nfs/dbraw/zinc/06/96/02/174069602.db2.gz VFLQFRHXMLNJIN-NWDGAFQWSA-N 1 0 264.325 0.376 50 0 CCAARO CN(C)S(=O)(=O)CC[NH2+]Cc1ccc(O)cc1 ZINC000040457315 174267913 /nfs/dbraw/zinc/26/79/13/174267913.db2.gz MTNJPSZNPPCJGH-UHFFFAOYSA-N 1 0 258.343 0.373 50 0 CCAARO CC(C)C[NH+]1CCN(C(=O)CN2CCOCC2)CC1 ZINC000040487675 174289666 /nfs/dbraw/zinc/28/96/66/174289666.db2.gz JYTLFAYVZPUOQX-UHFFFAOYSA-N 1 0 269.389 0.119 50 0 CCAARO C[C@@H]1C[N@@H+](CCCNC(=O)c2cnccn2)C[C@H](C)O1 ZINC000040511961 174305152 /nfs/dbraw/zinc/30/51/52/174305152.db2.gz XKAAUIIYSXFNFF-TXEJJXNPSA-N 1 0 278.356 0.706 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)c2cccnc2)[C@@H]1C[NH3+] ZINC000070177206 175880014 /nfs/dbraw/zinc/88/00/14/175880014.db2.gz LOQVXMYLCLHXAP-ZYHUDNBSSA-N 1 0 269.370 0.830 50 0 CCAARO O=C(NCC(F)(F)F)c1cn(C2CC[NH2+]CC2)nn1 ZINC000071215325 176086745 /nfs/dbraw/zinc/08/67/45/176086745.db2.gz RJQYBNQMFMJYTI-UHFFFAOYSA-N 1 0 277.250 0.495 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(Cc2nnc(C3CC3)o2)C[C@H]1C ZINC000071864595 176281336 /nfs/dbraw/zinc/28/13/36/176281336.db2.gz LIJLLENRCHPPQX-GHMZBOCLSA-N 1 0 280.372 0.834 50 0 CCAARO Cc1nnc2n1CCN(C[C@H](O)C[NH+]1CCC(C)CC1)C2 ZINC000071876964 176286623 /nfs/dbraw/zinc/28/66/23/176286623.db2.gz VURQJJPTARSWOH-CQSZACIVSA-N 1 0 293.415 0.495 50 0 CCAARO O=C(C[C@@H]1COCC[NH2+]1)Nc1ccc(-n2cncn2)cc1 ZINC000072121650 176320262 /nfs/dbraw/zinc/32/02/62/176320262.db2.gz GVLADDBOBCSXRW-GFCCVEGCSA-N 1 0 287.323 0.584 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCN(C(=O)c2ccn(C(F)F)n2)C1 ZINC000072172952 176333885 /nfs/dbraw/zinc/33/38/85/176333885.db2.gz JNHHFQUIGMEIHJ-LBPRGKRZSA-N 1 0 288.298 0.417 50 0 CCAARO C[NH+](C)CCCNC(=O)[C@@H]1CCC(=O)N1Cc1ccco1 ZINC000072238378 176347312 /nfs/dbraw/zinc/34/73/12/176347312.db2.gz YTTZYLGTQHIELA-ZDUSSCGKSA-N 1 0 293.367 0.839 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cn(C)cn1 ZINC000072282377 176358776 /nfs/dbraw/zinc/35/87/76/176358776.db2.gz GFLSSWNRQNSKKK-GHMZBOCLSA-N 1 0 284.385 0.277 50 0 CCAARO Cc1ncsc1CCN(C)C[C@]1(O)CC[NH2+]C1 ZINC000077298164 177250293 /nfs/dbraw/zinc/25/02/93/177250293.db2.gz XIJJFLBCXHGKKD-LBPRGKRZSA-N 1 0 255.387 0.650 50 0 CCAARO COc1ccc(CC(=O)N[C@@H]2CC[NH2+]C[C@H]2O)c(OC)c1 ZINC000077423002 177265943 /nfs/dbraw/zinc/26/59/43/177265943.db2.gz HNBYPFVARDCSPH-CHWSQXEVSA-N 1 0 294.351 0.085 50 0 CCAARO CCc1ncc(S(C)(=O)=O)c([C@H]2CCC[NH2+]C2)n1 ZINC000077452103 177270681 /nfs/dbraw/zinc/27/06/81/177270681.db2.gz GFOKHUTZSIHRPP-VIFPVBQESA-N 1 0 269.370 0.910 50 0 CCAARO O=C(N[C@@H]1CC[NH2+]C[C@H]1O)C1(c2ccc(F)cc2)CC1 ZINC000077485938 177273748 /nfs/dbraw/zinc/27/37/48/177273748.db2.gz CYIPWTWBQGGWMJ-CHWSQXEVSA-N 1 0 278.327 0.696 50 0 CCAARO COCCC[N@@H+]1CC[C@H](N(Cc2noc(C)n2)C(C)=O)C1 ZINC000084281185 544490319 /nfs/dbraw/zinc/49/03/19/544490319.db2.gz SJRGRTFPNFTDBQ-ZDUSSCGKSA-N 1 0 296.371 0.837 50 0 CCAARO O=C(Cn1ccnc1)NC1CC[NH+](C2CCOCC2)CC1 ZINC000222224966 544819749 /nfs/dbraw/zinc/81/97/49/544819749.db2.gz JTGBPTJKXOZQBW-UHFFFAOYSA-N 1 0 292.383 0.643 50 0 CCAARO Cc1cnn(CCCNC(=O)CN2CC[C@H]([NH+](C)C)C2)c1 ZINC000230561191 544855461 /nfs/dbraw/zinc/85/54/61/544855461.db2.gz AKNACYIFPTTZEL-AWEZNQCLSA-N 1 0 293.415 0.334 50 0 CCAARO C[N@@H+]1CCC[C@H](C(=O)NCc2ccc3[nH]c(=O)[nH]c3c2)C1 ZINC000230511796 544856333 /nfs/dbraw/zinc/85/63/33/544856333.db2.gz YOUVHECRDYPZEV-NSHDSACASA-N 1 0 288.351 0.814 50 0 CCAARO CCS(=O)(=O)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000004245551 273711376 /nfs/dbraw/zinc/71/13/76/273711376.db2.gz LZCQUSUWAGLAEN-UHFFFAOYSA-N 1 0 254.355 0.890 50 0 CCAARO O=C(c1ccccc1-n1cncn1)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000077505278 275014141 /nfs/dbraw/zinc/01/41/41/275014141.db2.gz PBMPHECOZVSROX-SMDDNHRTSA-N 1 0 283.335 0.701 50 0 CCAARO CC(C)(C)OC(=O)N1CCN(c2cc[nH+]c(NN)n2)CC1 ZINC000066324418 275825076 /nfs/dbraw/zinc/82/50/76/275825076.db2.gz UCMVCJNBDFDXRP-UHFFFAOYSA-N 1 0 294.359 0.819 50 0 CCAARO CC(C)c1ocnc1CN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000077537791 276079503 /nfs/dbraw/zinc/07/95/03/276079503.db2.gz MDCHWVDRZYVHOR-UHFFFAOYSA-N 1 0 292.339 0.972 50 0 CCAARO CCC[N@H+](CCO[C@H]1CCCCO1)[C@H]1CC(=O)N(C)C1=O ZINC000338333669 276254516 /nfs/dbraw/zinc/25/45/16/276254516.db2.gz WGGTTWAUASKWGR-JSGCOSHPSA-N 1 0 298.383 0.999 50 0 CCAARO C[NH+](C)C[C@@H]1CN(c2ncnc3[nH]ccc32)CCO1 ZINC000069774157 276799939 /nfs/dbraw/zinc/79/99/39/276799939.db2.gz USHHHIDQZBJPEI-SNVBAGLBSA-N 1 0 261.329 0.725 50 0 CCAARO CC(C)[C@H](C)NC(=O)C1CC[NH+]([C@@H](C)C(N)=O)CC1 ZINC000058299146 277880320 /nfs/dbraw/zinc/88/03/20/277880320.db2.gz RFFMKYHIWHETNA-QWRGUYRKSA-N 1 0 269.389 0.733 50 0 CCAARO C[C@@H](Cn1cccn1)[NH2+]CC(=O)N1CCO[C@H](C)C1 ZINC000069437943 278300172 /nfs/dbraw/zinc/30/01/72/278300172.db2.gz ISDZRYHCUOLHBN-NWDGAFQWSA-N 1 0 266.345 0.109 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)[C@@H]2CC[C@@H](C(F)(F)F)NC2=O)C1 ZINC000191371194 295302096 /nfs/dbraw/zinc/30/20/96/295302096.db2.gz TZZZUCZDJDQISS-HLTSFMKQSA-N 1 0 293.289 0.393 50 0 CCAARO [NH3+]C[C@@H]1CCCC[C@@H]1NS(=O)(=O)CCCF ZINC000225479068 303400418 /nfs/dbraw/zinc/40/04/18/303400418.db2.gz FVNUIRJBMXXEPM-UWVGGRQHSA-N 1 0 252.355 0.783 50 0 CCAARO CN(CC(=O)NCCCc1ccccn1)C1CC[NH2+]CC1 ZINC000534579004 328311275 /nfs/dbraw/zinc/31/12/75/328311275.db2.gz HEWKMKBZPHOMKP-UHFFFAOYSA-N 1 0 290.411 0.814 50 0 CCAARO C[NH+](C)C1(CNC(=O)c2c[nH]c(=O)cn2)CCCC1 ZINC000534581149 328311798 /nfs/dbraw/zinc/31/17/98/328311798.db2.gz KLEQFHZPQIBNQG-UHFFFAOYSA-N 1 0 264.329 0.374 50 0 CCAARO O=C([O-])C[NH+]1CCC([NH2+]C2CSCCSC2)CC1 ZINC000534581901 328312359 /nfs/dbraw/zinc/31/23/59/328312359.db2.gz BNABSJAQLWYWCB-UHFFFAOYSA-N 1 0 290.454 0.974 50 0 CCAARO Cc1cc(C)c(CC(=O)N[C@@H]2CC[NH2+]C[C@H]2O)c(C)c1 ZINC000534582547 328312408 /nfs/dbraw/zinc/31/24/08/328312408.db2.gz UQQGFFTXFJNHHL-HUUCEWRRSA-N 1 0 276.380 0.993 50 0 CCAARO CO[C@H]1[C@@H]2CC[C@H]1CN(C(=O)[C@H]1CCC[NH2+]C1)C2 ZINC000534583213 328312597 /nfs/dbraw/zinc/31/25/97/328312597.db2.gz PQKZZXWNTAEIFK-WUHRBBMRSA-N 1 0 252.358 0.869 50 0 CCAARO Cc1ncsc1CCN(C)C(=O)[C@@H]1C=CC[NH2+]1 ZINC000534590639 328317913 /nfs/dbraw/zinc/31/79/13/328317913.db2.gz HFTSSNIFXJLWQC-JTQLQIEISA-N 1 0 251.355 0.980 50 0 CCAARO CC(C)[C@H](NC(=O)N1CC(O)C1)c1nccn1C ZINC000534593359 328318868 /nfs/dbraw/zinc/31/88/68/328318868.db2.gz OMBMTXIJFCFXIX-JTQLQIEISA-N 1 0 252.318 0.503 50 0 CCAARO CC(C)[C@H](NC(=O)CSCC(N)=O)c1nccn1C ZINC000534641746 328328777 /nfs/dbraw/zinc/32/87/77/328328777.db2.gz MZPQFCHQTDTJSF-NSHDSACASA-N 1 0 284.385 0.452 50 0 CCAARO O=C(NC1CCN(C(=O)N2CCCC2)CC1)[C@H]1C=CC[NH2+]1 ZINC000534646645 328330417 /nfs/dbraw/zinc/33/04/17/328330417.db2.gz JUTZDCKSSLQMJS-CYBMUJFWSA-N 1 0 292.383 0.311 50 0 CCAARO Cc1cc(=O)c(C(=O)N2CC[C@@H]([NH3+])C[C@H]2C)cn1C ZINC000534634856 328333119 /nfs/dbraw/zinc/33/31/19/328333119.db2.gz PFTMKCWAKTWJCG-GHMZBOCLSA-N 1 0 263.341 0.646 50 0 CCAARO CO[C@H]1COC[C@@H]1NC(=O)Cc1ccc2[nH]c(C)nc2c1 ZINC000534635614 328333546 /nfs/dbraw/zinc/33/35/46/328333546.db2.gz HZODVFNZECNPAT-KBPBESRZSA-N 1 0 289.335 0.944 50 0 CCAARO Cc1nonc1CC(=O)N1C[C@H]2CC[C@@H](C1)[C@H]2[NH3+] ZINC000534654467 328339057 /nfs/dbraw/zinc/33/90/57/328339057.db2.gz NCGPZLOKBNIJFZ-GDGBQDQQSA-N 1 0 250.302 0.116 50 0 CCAARO Cn1ncc(Cl)c1C(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534649430 328343945 /nfs/dbraw/zinc/34/39/45/328343945.db2.gz JKNQJEGMWJPCLU-QWRGUYRKSA-N 1 0 298.774 0.667 50 0 CCAARO O=C(NCc1ccc2c(c1)OCCCO2)[C@H]1C=CC[NH2+]1 ZINC000534664712 328344655 /nfs/dbraw/zinc/34/46/55/328344655.db2.gz WROVNOZXTDQMRL-GFCCVEGCSA-N 1 0 274.320 0.992 50 0 CCAARO Cc1nc[nH]c1C(=O)NCC[NH+]1CCC(CO)CC1 ZINC000534661828 328349535 /nfs/dbraw/zinc/34/95/35/328349535.db2.gz SLYBLWARLNJRKE-UHFFFAOYSA-N 1 0 266.345 0.152 50 0 CCAARO CC[N@@H+]1CCCC[C@H]1CNc1cc(C(N)=O)ncn1 ZINC000585138498 545102740 /nfs/dbraw/zinc/10/27/40/545102740.db2.gz WRDUCWZZNSQPNQ-JTQLQIEISA-N 1 0 263.345 0.284 50 0 CCAARO C[C@H]([NH3+])[C@H]1CCCN(C(=O)CN2CCCCC2=O)C1 ZINC000156436622 524857153 /nfs/dbraw/zinc/85/71/53/524857153.db2.gz RBQAHGOIYKURDD-RYUDHWBXSA-N 1 0 267.373 0.585 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@@H]1CO)c1cc[nH]c1 ZINC000670450316 545235810 /nfs/dbraw/zinc/23/58/10/545235810.db2.gz UPSIGCFGZGHTPZ-GFCCVEGCSA-N 1 0 251.330 0.591 50 0 CCAARO C[C@@H](CS(C)(=O)=O)[NH2+]CCCn1ccccc1=O ZINC000670455826 545236401 /nfs/dbraw/zinc/23/64/01/545236401.db2.gz RQCZZMOKLCIVPY-NSHDSACASA-N 1 0 272.370 0.261 50 0 CCAARO OC[C@H]1CCC[N@H+](CCCNc2ncnc3nc[nH]c32)C1 ZINC000670466666 545236910 /nfs/dbraw/zinc/23/69/10/545236910.db2.gz VNNVRNQGQLGJMH-NSHDSACASA-N 1 0 290.371 0.811 50 0 CCAARO C[NH+](C)CCN1CCN(Cc2nccs2)CCC1=O ZINC000670469151 545237001 /nfs/dbraw/zinc/23/70/01/545237001.db2.gz YIICXIAVWKVHAG-UHFFFAOYSA-N 1 0 282.413 0.739 50 0 CCAARO Cc1c[nH+]ccc1N1CCN(c2cncc(C(N)=O)n2)CC1 ZINC000670469174 545237074 /nfs/dbraw/zinc/23/70/74/545237074.db2.gz YLHFZDGZNABBLY-UHFFFAOYSA-N 1 0 298.350 0.606 50 0 CCAARO CCNC(=O)[C@H]1CCN(C(=O)C[N@H+](C)C2CCCC2)C1 ZINC000670472351 545237346 /nfs/dbraw/zinc/23/73/46/545237346.db2.gz GIIABASPWFNNHX-LBPRGKRZSA-N 1 0 281.400 0.845 50 0 CCAARO COc1cc(C(=O)NCC[N@@H+]2CCCC[C@H]2CO)ccn1 ZINC000670470428 545237369 /nfs/dbraw/zinc/23/73/69/545237369.db2.gz OQBOODSIMTXXHE-ZDUSSCGKSA-N 1 0 293.367 0.667 50 0 CCAARO CC[NH+]1CCN(CC(=O)N[C@@H](CO)c2ccccc2)CC1 ZINC000351651358 535661961 /nfs/dbraw/zinc/66/19/61/535661961.db2.gz QKQKEVAGBPBBOJ-HNNXBMFYSA-N 1 0 291.395 0.474 50 0 CCAARO Cn1c(C[C@H]2CCCC[C@H]2[NH3+])nn(Cc2ccon2)c1=O ZINC000685943242 545870403 /nfs/dbraw/zinc/87/04/03/545870403.db2.gz UEVQPEGKKOKBOS-ZYHUDNBSSA-N 1 0 291.355 0.678 50 0 CCAARO Cc1nc(Cn2cc(O[C@@H]3COC[C@@H]3[NH3+])cn2)oc1C ZINC000685943593 545870990 /nfs/dbraw/zinc/87/09/90/545870990.db2.gz YXVBUUVISDAYGM-NWDGAFQWSA-N 1 0 278.312 0.641 50 0 CCAARO CC1(C)[NH2+]CC[C@@H]1NCc1cc(=O)n2ccccc2n1 ZINC000904220949 614807513 /nfs/dbraw/zinc/80/75/13/614807513.db2.gz HFLWNNOABPBCKF-LBPRGKRZSA-N 1 0 272.352 0.925 50 0 CCAARO CC[C@@H](C(=O)NC1(C(N)=O)CCCC1)[N@H+](C)CC ZINC000952974787 615379993 /nfs/dbraw/zinc/37/99/93/615379993.db2.gz JXFNACLEFHQLQH-JTQLQIEISA-N 1 0 255.362 0.631 50 0 CCAARO [NH3+][C@@H](c1cccc(OC(F)(F)F)c1)C1(O)CNC1 ZINC000958528350 631404921 /nfs/dbraw/zinc/40/49/21/631404921.db2.gz QDKUYPIWVYHDRE-VIFPVBQESA-N 1 0 262.231 0.919 50 0 CCAARO Cn1cncc1C(=O)NC1CCN(CC[NH+](C)C)CC1 ZINC000299785979 632876145 /nfs/dbraw/zinc/87/61/45/632876145.db2.gz OUYJRXQYPARLJN-UHFFFAOYSA-N 1 0 279.388 0.176 50 0 CCAARO COCCN1C(=O)[C@H]2C[N@H+](Cc3cccn3C)C[C@H]2C1=O ZINC000169751567 637058014 /nfs/dbraw/zinc/05/80/14/637058014.db2.gz DEPFMTMRASTJQH-BETUJISGSA-N 1 0 291.351 0.088 50 0 CCAARO O=C(Nc1ccc(Oc2nn[nH]n2)cc1)[C@@H]1C=CC[NH2+]1 ZINC000952974070 649614107 /nfs/dbraw/zinc/61/41/07/649614107.db2.gz ITLCELPUCRDHTP-JTQLQIEISA-N 1 0 272.268 0.459 50 0 CCAARO COc1cccc(NC(=O)NCCN2CC[NH+](C)CC2)n1 ZINC000952995713 649615714 /nfs/dbraw/zinc/61/57/14/649615714.db2.gz WEDSJWCSQHAJOC-UHFFFAOYSA-N 1 0 293.371 0.459 50 0 CCAARO CCc1cnc(N)nc1N[C@@H]1C[C@@H](CO)[N@H+](C)C1 ZINC000095377966 649756049 /nfs/dbraw/zinc/75/60/49/649756049.db2.gz DKDMYNMNGGQRQU-ZJUUUORDSA-N 1 0 251.334 0.098 50 0 CCAARO Cn1cncc1[C@@H]([NH3+])[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 ZINC000958528221 649810410 /nfs/dbraw/zinc/81/04/10/649810410.db2.gz OVJSIPKKDRUTID-BXUZGUMPSA-N 1 0 296.371 0.792 50 0 CCAARO CCc1nc(CNC(=O)N2CC[C@H]([NH+](C)C)C2)no1 ZINC000426361221 812759316 /nfs/dbraw/zinc/75/93/16/812759316.db2.gz QJUAKMLFRUMQDD-VIFPVBQESA-N 1 0 267.333 0.478 50 0 CCAARO C[NH2+]Cc1nnc(SC[C@@H]2CCC(=O)O2)n1C ZINC000426376335 812761125 /nfs/dbraw/zinc/76/11/25/812761125.db2.gz MGWRQBPFWFQNGG-ZETCQYMHSA-N 1 0 256.331 0.332 50 0 CCAARO C[C@@H]1[C@@H]2CCC[N@@H+]2CCN1c1nc(N)nc2n[nH]cc21 ZINC000032577778 816361375 /nfs/dbraw/zinc/36/13/75/816361375.db2.gz PEYIWMUFKDYMMY-SCZZXKLOSA-N 1 0 273.344 0.608 50 0 CCAARO CCC[N@@H+]1CCC[C@H](NS(=O)(=O)N2CCCC2)C1 ZINC000822922701 821499500 /nfs/dbraw/zinc/49/95/00/821499500.db2.gz FGYIIBOMFXOLLP-LBPRGKRZSA-N 1 0 275.418 0.791 50 0 CCAARO CCOC(=O)N1CC[C@@H]([NH2+]C2CCS(=O)(=O)CC2)C1 ZINC000823241480 821510946 /nfs/dbraw/zinc/51/09/46/821510946.db2.gz ARAULALDMFOOHG-LLVKDONJSA-N 1 0 290.385 0.384 50 0 CCAARO C[NH+]1CCC(O)(C(=O)NC[C@H]2CC[N@@H+](C3CC3)C2)CC1 ZINC000823759629 821534555 /nfs/dbraw/zinc/53/45/55/821534555.db2.gz ZFHQHDFTUWIQDI-GFCCVEGCSA-N 1 0 281.400 0.044 50 0 CCAARO CN1CC[N@H+](C)C[C@@H]1CNC(=O)C[NH+](C)C1CCCC1 ZINC000823784320 821539525 /nfs/dbraw/zinc/53/95/25/821539525.db2.gz JFAOAVPEZRRJHJ-AWEZNQCLSA-N 1 0 282.432 0.223 50 0 CCAARO COCCOC1CC[NH+](C[C@H]2CCC(=O)O2)CC1 ZINC000824445127 821630824 /nfs/dbraw/zinc/63/08/24/821630824.db2.gz XWNFRYWGZPFQLI-GFCCVEGCSA-N 1 0 257.330 0.819 50 0 CCAARO COCCN(C)CC(=O)N(C)C[C@H]1CCC[N@H+](C)C1 ZINC000824405757 821630897 /nfs/dbraw/zinc/63/08/97/821630897.db2.gz UYUQMRUOPGJNLI-ZDUSSCGKSA-N 1 0 271.405 0.365 50 0 CCAARO COc1coc(CN2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)cc1=O ZINC000824842930 821641765 /nfs/dbraw/zinc/64/17/65/821641765.db2.gz YWRKWLJPWZBQGF-MPZDIEGVSA-N 1 0 276.336 0.831 50 0 CCAARO O=S1(=O)CC[C@@H](CCN2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)C1 ZINC000828394691 821768795 /nfs/dbraw/zinc/76/87/95/821768795.db2.gz HCIQBHAWORLYHH-RGDJUOJXSA-N 1 0 284.425 0.493 50 0 CCAARO C[N@@H+]1C[C@@]2(C)CN(C(=O)[C@]3(C)CCC(=O)NC3)C[C@@]2(C)C1 ZINC000585129148 839615976 /nfs/dbraw/zinc/61/59/76/839615976.db2.gz ZDMVHHABUOAHFH-OAGGEKHMSA-N 1 0 293.411 0.703 50 0 CCAARO CC(C)n1cc(CN2CC[N@H+](C)[C@H](CCO)C2)cn1 ZINC000042453732 840210088 /nfs/dbraw/zinc/21/00/88/840210088.db2.gz PQUYRLXJSLCYCN-CQSZACIVSA-N 1 0 266.389 0.962 50 0 CCAARO O=c1ccc(C2CC2)nn1CC1C[NH+]([C@@H]2CCC[C@@H]2O)C1 ZINC000585602729 840934814 /nfs/dbraw/zinc/93/48/14/840934814.db2.gz NYRACYZRVLGELL-CABCVRRESA-N 1 0 289.379 0.966 50 0 CCAARO CCO[C@H]1C[C@H](N(C)C(=O)C2([NH3+])CC(O)C2)C1(C)C ZINC000952882458 841587858 /nfs/dbraw/zinc/58/78/58/841587858.db2.gz FTLPFPQQBIIQDK-JXJNQWLDSA-N 1 0 270.373 0.501 50 0 CCAARO COCC[NH+]1[C@@H](C)CN(Cc2nncn2C)C[C@@H]1C ZINC000096483716 230380776 /nfs/dbraw/zinc/38/07/76/230380776.db2.gz CMPNLTRAMWYJJQ-RYUDHWBXSA-N 1 0 267.377 0.356 50 0 CCAARO O=C(NCc1ccccc1)c1cn(C2C[NH2+]C2)nn1 ZINC000092700031 349502696 /nfs/dbraw/zinc/50/26/96/349502696.db2.gz OAXKQRHHCOGQGY-UHFFFAOYSA-N 1 0 257.297 0.352 50 0 CCAARO CCc1nn(C)c(CC)c1S(=O)(=O)N1CC[C@@H]([NH3+])C1 ZINC000095996593 185060908 /nfs/dbraw/zinc/06/09/08/185060908.db2.gz RZHNGZKTEFZMOP-SECBINFHSA-N 1 0 286.401 0.267 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1ccc(CNC(N)=O)cc1 ZINC000124818257 187155741 /nfs/dbraw/zinc/15/57/41/187155741.db2.gz RPYXVMIKPGYHLR-SNVBAGLBSA-N 1 0 276.340 0.289 50 0 CCAARO Cc1[nH+]c(CN2CC[C@](C)(O)[C@@H](O)C2)c2ccccn12 ZINC000096148821 185107339 /nfs/dbraw/zinc/10/73/39/185107339.db2.gz SBCKCEOGXXMYKU-GJZGRUSLSA-N 1 0 275.352 0.960 50 0 CCAARO Cc1noc(CCCC(=O)N2CC[NH2+]C[C@H]2C)n1 ZINC000125337456 187180074 /nfs/dbraw/zinc/18/00/74/187180074.db2.gz QHVYCPVYRMZCBJ-SECBINFHSA-N 1 0 252.318 0.521 50 0 CCAARO CC(C)S(=O)(=O)NC[C@@H]1CCC[N@H+](CC(C)(C)O)C1 ZINC000095395031 349606996 /nfs/dbraw/zinc/60/69/96/349606996.db2.gz YNMJKLTUTCGPRQ-LBPRGKRZSA-N 1 0 292.445 0.797 50 0 CCAARO CCCC[C@H](C[NH3+])NS(=O)(=O)c1cn(C)cn1 ZINC000095413789 349608849 /nfs/dbraw/zinc/60/88/49/349608849.db2.gz GQDZWLMZJHBHIB-SECBINFHSA-N 1 0 260.363 0.216 50 0 CCAARO O=C(c1ccc2nnnn2c1)N1CC[NH+](CC2CC2)CC1 ZINC000095411169 349609304 /nfs/dbraw/zinc/60/93/04/349609304.db2.gz FROQWFRUVYUZAP-UHFFFAOYSA-N 1 0 286.339 0.292 50 0 CCAARO CSC[C@@H]1CCC[N@@H+]1CCNS(C)(=O)=O ZINC000095970871 349615559 /nfs/dbraw/zinc/61/55/59/349615559.db2.gz FIAVXQMCQAXLQL-VIFPVBQESA-N 1 0 252.405 0.363 50 0 CCAARO O=C(CC[NH+]1CCC(c2cn[nH]c2)CC1)N1CCOCC1 ZINC000097203471 349633618 /nfs/dbraw/zinc/63/36/18/349633618.db2.gz ATLVEQLQKPAARI-UHFFFAOYSA-N 1 0 292.383 0.838 50 0 CCAARO Cn1cccc(C(=O)NCC[C@H]2CCC[N@@H+]2C)c1=O ZINC000097272557 349636806 /nfs/dbraw/zinc/63/68/06/349636806.db2.gz CRWARHISKIXNFE-LLVKDONJSA-N 1 0 263.341 0.599 50 0 CCAARO NC(=O)C1([NH2+]Cc2ccc(-n3cccn3)cc2)CC1 ZINC000097373813 349639074 /nfs/dbraw/zinc/63/90/74/349639074.db2.gz WDVMFYWUDAATFO-UHFFFAOYSA-N 1 0 256.309 0.980 50 0 CCAARO CCOc1ccc(CN2CCN([C@H]3CC[NH2+]C3)CC2)cn1 ZINC000097797743 349648810 /nfs/dbraw/zinc/64/88/10/349648810.db2.gz NUKUNZHBSQADJY-HNNXBMFYSA-N 1 0 290.411 0.960 50 0 CCAARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)[C@H](C)COC)C1 ZINC000107059066 349736097 /nfs/dbraw/zinc/73/60/97/349736097.db2.gz AHFCFONYKFUBAL-HBNTYKKESA-N 1 0 264.391 0.281 50 0 CCAARO C[N@@H+]1CCC[C@@H](CNC(=O)CN2CCCC2=O)C1 ZINC000108343491 349747189 /nfs/dbraw/zinc/74/71/89/349747189.db2.gz NPBJXXOBHPZNLU-NSHDSACASA-N 1 0 253.346 0.067 50 0 CCAARO C[N@H+]1C[C@H]2CN(C(=O)[C@@H](O)Cc3ccccc3)C[C@H]2C1 ZINC000253427767 352535445 /nfs/dbraw/zinc/53/54/45/352535445.db2.gz DWYDLQDLAYQPIU-ZNMIVQPWSA-N 1 0 274.364 0.610 50 0 CCAARO COCC[NH+]1CCC(NC(=O)c2snnc2C)CC1 ZINC000085468012 179073163 /nfs/dbraw/zinc/07/31/63/179073163.db2.gz DVHQTSHOOOOBKZ-UHFFFAOYSA-N 1 0 284.385 0.687 50 0 CCAARO Cc1cccc(CN2C(=O)N[C@]3(CC[NH2+]C3)C2=O)c1 ZINC000098212705 185699925 /nfs/dbraw/zinc/69/99/25/185699925.db2.gz KDJQRENZBXAJRY-AWEZNQCLSA-N 1 0 259.309 0.779 50 0 CCAARO Cc1cc(=O)oc2cc(NC(=O)[C@@H]([NH3+])CO)ccc12 ZINC000000057497 347937298 /nfs/dbraw/zinc/93/72/98/347937298.db2.gz QAFWDHVUVKEUMK-JTQLQIEISA-N 1 0 262.265 0.360 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccc(Cl)cc1 ZINC000002855049 347973814 /nfs/dbraw/zinc/97/38/14/347973814.db2.gz KUKCULUTMOKIRK-UHFFFAOYSA-N 1 0 269.732 0.956 50 0 CCAARO CC(C)[C@@H](C)NC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000003605669 347985231 /nfs/dbraw/zinc/98/52/31/347985231.db2.gz NCUGMSAFJYTQAU-SSDOTTSWSA-N 1 0 269.374 0.894 50 0 CCAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C)C2=O)[C@@H]2C(=O)N(C)C(=O)[C@H]21 ZINC000004689680 348000309 /nfs/dbraw/zinc/00/03/09/348000309.db2.gz HTEHFYRUWUGBHN-IHSCWJCVSA-N 1 0 299.330 0.081 50 0 CCAARO CSCCC(=O)N1CCO[C@H](CC[NH+](C)C)C1 ZINC000012717179 348020780 /nfs/dbraw/zinc/02/07/80/348020780.db2.gz XLGXDCGNYLFCSB-LLVKDONJSA-N 1 0 260.403 0.919 50 0 CCAARO C[C@@H](O)C[NH2+]Cc1cccc(S(=O)(=O)N(C)C)c1 ZINC000003339066 347980930 /nfs/dbraw/zinc/98/09/30/347980930.db2.gz MXIYAYFNNYFXKC-SNVBAGLBSA-N 1 0 272.370 0.407 50 0 CCAARO [NH3+]C[C@@H](c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000019861979 348072900 /nfs/dbraw/zinc/07/29/00/348072900.db2.gz WBKSJQYYEQCTGD-NSHDSACASA-N 1 0 250.298 0.747 50 0 CCAARO O=C1C[C@H]2[C@@H](CC[N@@H+]3CC=C4C=C[C@H](O)C[C@]423)CO1 ZINC000019898998 348073301 /nfs/dbraw/zinc/07/33/01/348073301.db2.gz AABHNUONHBHYAE-NHULGOKLSA-N 1 0 261.321 0.871 50 0 CCAARO CCC12CN3CC(C[N@H+](C1)CC3)[C@@H]2NC(=S)NC ZINC000019361645 348059806 /nfs/dbraw/zinc/05/98/06/348059806.db2.gz JESVEOCLHXHPKI-AKJDGMEZSA-N 1 0 268.430 0.106 50 0 CCAARO COc1cccc(OC[C@@H](O)C[NH2+][C@@H](C)CCO)c1 ZINC000032587005 348135056 /nfs/dbraw/zinc/13/50/56/348135056.db2.gz KFEGBVPAFCKJRS-RYUDHWBXSA-N 1 0 269.341 0.795 50 0 CCAARO O=C([O-])CC[NH+]1CCN(CC[NH+]2CCCC2)CC1 ZINC000035122532 348157728 /nfs/dbraw/zinc/15/77/28/348157728.db2.gz YJZICCKQSFIDNS-UHFFFAOYSA-N 1 0 255.362 0.175 50 0 CCAARO C[NH2+]CCCNC(=O)C(=O)Nc1cccc2[nH]ccc21 ZINC000036366077 348166421 /nfs/dbraw/zinc/16/64/21/348166421.db2.gz MRJTVTNGOFXQRP-UHFFFAOYSA-N 1 0 274.324 0.832 50 0 CCAARO CS(=O)(=O)c1ccc(Cn2cc(CC[NH3+])nn2)cc1 ZINC000036719735 348168429 /nfs/dbraw/zinc/16/84/29/348168429.db2.gz LOOFBKHYTKZUJV-UHFFFAOYSA-N 1 0 280.353 0.231 50 0 CCAARO CCOCc1ccccc1CNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037762378 348202382 /nfs/dbraw/zinc/20/23/82/348202382.db2.gz CVZKJTINMZFVEU-KBPBESRZSA-N 1 0 278.352 0.562 50 0 CCAARO CC[C@H]([NH3+])C(=O)N1CCN(c2ccc(O)cc2)CC1 ZINC000037797750 348204644 /nfs/dbraw/zinc/20/46/44/348204644.db2.gz QAVSGEQMGBHPTJ-ZDUSSCGKSA-N 1 0 263.341 0.778 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)[C@H]([NH3+])Cc2ccccc2)C1 ZINC000037815237 348209233 /nfs/dbraw/zinc/20/92/33/348209233.db2.gz PCCWEWWHAPEJFF-LSDHHAIUSA-N 1 0 289.379 0.684 50 0 CCAARO COc1ccccc1S(=O)(=O)N[C@H]1CCC[NH2+]C1 ZINC000039325687 348229281 /nfs/dbraw/zinc/22/92/81/348229281.db2.gz JVFXBFXBYGEELT-JTQLQIEISA-N 1 0 270.354 0.726 50 0 CCAARO COc1ccc(OCCC[N@H+](C)CC(N)=O)cc1 ZINC000051827276 348497338 /nfs/dbraw/zinc/49/73/38/348497338.db2.gz LMGXPMPJHNUAQQ-UHFFFAOYSA-N 1 0 252.314 0.881 50 0 CCAARO C[C@H](C(=O)N1CCCC1)[NH+]1CCC(N2CCNC2=O)CC1 ZINC000052215990 348507066 /nfs/dbraw/zinc/50/70/66/348507066.db2.gz CWRJKTVWMIIQQW-GFCCVEGCSA-N 1 0 294.399 0.487 50 0 CCAARO Cc1nnc(NC(=O)NCC2CC[NH2+]CC2)s1 ZINC000055359920 348576423 /nfs/dbraw/zinc/57/64/23/348576423.db2.gz QHWSEBRPEFSVCK-UHFFFAOYSA-N 1 0 255.347 0.968 50 0 CCAARO O=C(Cn1cnnn1)NC[C@@H](c1ccco1)[NH+]1CCCC1 ZINC000061497112 348653816 /nfs/dbraw/zinc/65/38/16/348653816.db2.gz GISATPXGVZPGLA-NSHDSACASA-N 1 0 290.327 0.219 50 0 CCAARO [NH2+]=C(NCC(=O)N1CCCC1)NCc1ccccc1 ZINC000057752242 348615197 /nfs/dbraw/zinc/61/51/97/348615197.db2.gz NVWJUZXKQFHNKZ-UHFFFAOYSA-N 1 0 260.341 0.923 50 0 CCAARO COc1ccc([C@H]2CC[N@H+](CC(=O)NC(N)=O)C2)cc1 ZINC000058201130 348623324 /nfs/dbraw/zinc/62/33/24/348623324.db2.gz FBFXEWPWRHZWPL-NSHDSACASA-N 1 0 277.324 0.679 50 0 CCAARO COC(=O)CN1CCC(CC[NH+]2CCOCC2)CC1 ZINC000058439232 348627790 /nfs/dbraw/zinc/62/77/90/348627790.db2.gz FKYPCNJAVSYQPP-UHFFFAOYSA-N 1 0 270.373 0.594 50 0 CCAARO CCc1cc(NCC(N)=O)nc(N2CCCCC2)[nH+]1 ZINC000065422982 348715531 /nfs/dbraw/zinc/71/55/31/348715531.db2.gz IVSWTPAWKOSECO-UHFFFAOYSA-N 1 0 263.345 0.927 50 0 CCAARO NS(=O)(=O)N1CCC[N@H+](Cc2ccccc2)CC1 ZINC000065457303 348717569 /nfs/dbraw/zinc/71/75/69/348717569.db2.gz NYSLCUKALPQFKT-UHFFFAOYSA-N 1 0 269.370 0.398 50 0 CCAARO C[NH+](C)[C@@H](CNC(=O)[C@H]1CCC(=O)NC1)c1ccsc1 ZINC000065588528 348723337 /nfs/dbraw/zinc/72/33/37/348723337.db2.gz UYODMXBSKLTCBI-JQWIXIFHSA-N 1 0 295.408 0.993 50 0 CCAARO COCCN1CCC[C@@](O)(C[NH2+]Cc2ccsc2)C1=O ZINC000067692538 348781209 /nfs/dbraw/zinc/78/12/09/348781209.db2.gz CCPFZPBFXWHOSH-CQSZACIVSA-N 1 0 298.408 0.838 50 0 CCAARO Cc1nc2c(c(C)n1)C[C@@H](C[NH+]1CCC(O)(CO)CC1)O2 ZINC000067713000 348782476 /nfs/dbraw/zinc/78/24/76/348782476.db2.gz GXFDETFQPGACKI-LBPRGKRZSA-N 1 0 293.367 0.216 50 0 CCAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1cnn(C)c1C1CC1 ZINC000067894294 348789764 /nfs/dbraw/zinc/78/97/64/348789764.db2.gz VZFKWSWMWZSSCY-STQMWFEESA-N 1 0 291.399 0.335 50 0 CCAARO [NH3+]CCCn1cc(C(=O)Nc2cnc3n2CCCC3)nn1 ZINC000067946241 348791307 /nfs/dbraw/zinc/79/13/07/348791307.db2.gz DZTHOAQWGAYFJS-UHFFFAOYSA-N 1 0 289.343 0.412 50 0 CCAARO C[C@@H](Cn1cccn1)[NH2+]CC(=O)N(C)Cc1cnn(C)c1 ZINC000069486232 348847933 /nfs/dbraw/zinc/84/79/33/348847933.db2.gz NPEUHVPGTMDRFS-LBPRGKRZSA-N 1 0 290.371 0.253 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)CC[C@@H]2CCCCO2)CCO1 ZINC000069383592 348843527 /nfs/dbraw/zinc/84/35/27/348843527.db2.gz JCLRKXCBYMZIHL-RYUDHWBXSA-N 1 0 256.346 0.522 50 0 CCAARO C[C@H](C(=O)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1C)N1CCOCC1 ZINC000069528823 348849954 /nfs/dbraw/zinc/84/99/54/348849954.db2.gz PDTVFOFNSOUGCV-QLFBSQMISA-N 1 0 295.427 0.792 50 0 CCAARO Cc1cnn([C@H](C)[C@H](C)[NH2+]C[C@H](O)Cn2cccn2)c1 ZINC000069558671 348852142 /nfs/dbraw/zinc/85/21/42/348852142.db2.gz NPQYCHNJWLJQMF-MJBXVCDLSA-N 1 0 277.372 0.988 50 0 CCAARO Cn1cc([C@@H]2CCC[N@@H+]2CCCNS(C)(=O)=O)cn1 ZINC000069698067 348857256 /nfs/dbraw/zinc/85/72/56/348857256.db2.gz OHZNJLCRANEMJA-LBPRGKRZSA-N 1 0 286.401 0.496 50 0 CCAARO CC[C@H]1CN(c2ccc3nnnn3n2)CC[N@@H+]1CCOC ZINC000069738921 348859380 /nfs/dbraw/zinc/85/93/80/348859380.db2.gz KMOIKVOAFCUXLD-NSHDSACASA-N 1 0 291.359 0.066 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]CC(=O)N2CCO[C@@H](C)C2)c1 ZINC000069779144 348860855 /nfs/dbraw/zinc/86/08/55/348860855.db2.gz KSQNKKPTZYCAMQ-OLZOCXBDSA-N 1 0 280.372 0.417 50 0 CCAARO CCOCC[N@@H+]1CCN(Cc2cnn(C)c2)C[C@@H]1C ZINC000069818892 348862558 /nfs/dbraw/zinc/86/25/58/348862558.db2.gz DCANEJPZBIAFRD-ZDUSSCGKSA-N 1 0 266.389 0.963 50 0 CCAARO C[N@H+](CC(=O)N1CCCN(c2cccnn2)CC1)C1CC1 ZINC000069950640 348868296 /nfs/dbraw/zinc/86/82/96/348868296.db2.gz JKFNZRWDLLNHDG-UHFFFAOYSA-N 1 0 289.383 0.610 50 0 CCAARO C[NH+](C)C[C@@H]1CN(Cc2nnsc2Cl)CCO1 ZINC000069976266 348869145 /nfs/dbraw/zinc/86/91/45/348869145.db2.gz YOKHPMFUMVKSQY-MRVPVSSYSA-N 1 0 276.793 0.954 50 0 CCAARO O=C(C[NH2+][C@H]1CCc2ncnn2C1)Nc1cccnc1 ZINC000071871762 348912979 /nfs/dbraw/zinc/91/29/79/348912979.db2.gz GGNWEIXJBHPRRL-NSHDSACASA-N 1 0 272.312 0.216 50 0 CCAARO O=C(COCC1CC1)N1CC[NH+]([C@H]2CCC[C@H]2O)CC1 ZINC000072269406 348918162 /nfs/dbraw/zinc/91/81/62/348918162.db2.gz DCKDNIOLDRPWGG-UONOGXRCSA-N 1 0 282.384 0.471 50 0 CCAARO C[C@]1([C@@H]2CCC[N@H+](CCOCC3CC3)C2)NC(=O)NC1=O ZINC000072300807 348920173 /nfs/dbraw/zinc/92/01/73/348920173.db2.gz BPURLECTBMZBHJ-IUODEOHRSA-N 1 0 295.383 0.723 50 0 CCAARO CNc1ncc(CN(C)C[C@@]2(O)CCC[NH2+]C2)cn1 ZINC000072421538 348922195 /nfs/dbraw/zinc/92/21/95/348922195.db2.gz QQVDKSBHOXXWPX-CYBMUJFWSA-N 1 0 265.361 0.065 50 0 CCAARO Cc1cc(C)c(CNC(=O)NC[C@H]2CCC[N@H+]2C)c(=O)[nH]1 ZINC000075124180 349022852 /nfs/dbraw/zinc/02/28/52/349022852.db2.gz GMHDIZFXQLHJFC-GFCCVEGCSA-N 1 0 292.383 0.885 50 0 CCAARO CN1CCN(C2CC[NH+](CCn3cccn3)CC2)C1=O ZINC000075131558 349024119 /nfs/dbraw/zinc/02/41/19/349024119.db2.gz KEBTXJCFEKWQEZ-UHFFFAOYSA-N 1 0 277.372 0.715 50 0 CCAARO C[C@@H](C(=O)NCCc1cccs1)[N@@H+]1CC[C@@H](O)C1 ZINC000075138955 349024199 /nfs/dbraw/zinc/02/41/99/349024199.db2.gz HOFLMCKXQIUJPF-WDEREUQCSA-N 1 0 268.382 0.862 50 0 CCAARO CC(C)n1cc(S(=O)(=O)N[C@H]2C[N@H+](C)C[C@@H]2C)cn1 ZINC000076058231 349066755 /nfs/dbraw/zinc/06/67/55/349066755.db2.gz IPWWKZCXGDIFQK-JQWIXIFHSA-N 1 0 286.401 0.692 50 0 CCAARO COC(=O)c1ccc(CC[N@@H+]2CCC[C@H]2C(N)=O)cc1 ZINC000079073173 349166578 /nfs/dbraw/zinc/16/65/78/349166578.db2.gz UGHKWXZLDSXMNN-ZDUSSCGKSA-N 1 0 276.336 0.965 50 0 CCAARO Cc1cc([C@H]2CCC[N@H+](CCCS(N)(=O)=O)C2)[nH]n1 ZINC000089599046 349395682 /nfs/dbraw/zinc/39/56/82/349395682.db2.gz HQULKDXUFOFQIT-NSHDSACASA-N 1 0 286.401 0.576 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2nccnc2N)CC1 ZINC000089414325 349384959 /nfs/dbraw/zinc/38/49/59/349384959.db2.gz WSMWACWIAUBYMR-UHFFFAOYSA-N 1 0 293.371 0.147 50 0 CCAARO C[NH+](C)C[C@@H]1CSCCCN1C(=O)c1ccc(=O)[nH]c1 ZINC000090699650 180027811 /nfs/dbraw/zinc/02/78/11/180027811.db2.gz NSJMINBXRWPJRT-GFCCVEGCSA-N 1 0 295.408 0.884 50 0 CCAARO COCC1CCN(C(=O)C[C@@H]2C[NH2+]CCO2)CC1 ZINC000091312443 180132837 /nfs/dbraw/zinc/13/28/37/180132837.db2.gz 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COC[C@H](C)C(=O)N1CCN(C[C@H]2CCCC[N@@H+]2C)CC1 ZINC000107281724 186166151 /nfs/dbraw/zinc/16/61/51/186166151.db2.gz PBYVGFWACLTPJG-LSDHHAIUSA-N 1 0 297.443 0.897 50 0 CCAARO Cc1cccc(C)c1OCCNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000152151699 350521110 /nfs/dbraw/zinc/52/11/10/350521110.db2.gz RKNZMLLOJUFASV-OLZOCXBDSA-N 1 0 278.352 0.521 50 0 CCAARO CCn1cc(NC(=O)C(=O)N2CCC[N@H+](C)CC2)cn1 ZINC000161987531 350733040 /nfs/dbraw/zinc/73/30/40/350733040.db2.gz UXZRMKRSWRZWKE-UHFFFAOYSA-N 1 0 279.344 0.006 50 0 CCAARO Cc1nc(CN2CCN(C(=O)[C@H](C)[NH3+])CC2)oc1C ZINC000167515047 350811352 /nfs/dbraw/zinc/81/13/52/350811352.db2.gz URROYIFNKYEPOR-VIFPVBQESA-N 1 0 266.345 0.283 50 0 CCAARO Cn1nc2n(c1=O)CC[N@H+](C1CCSCC1)CC2 ZINC000169790065 350840664 /nfs/dbraw/zinc/84/06/64/350840664.db2.gz CBJWVYGLTXDSSU-UHFFFAOYSA-N 1 0 268.386 0.336 50 0 CCAARO C[N@H+](C[C@H](O)C(F)(F)F)C1(CO)CCOCC1 ZINC000170612025 350848434 /nfs/dbraw/zinc/84/84/34/350848434.db2.gz RGAPXZSVHQJUTL-QMMMGPOBSA-N 1 0 257.252 0.383 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/nfs/dbraw/zinc/52/30/50/352523050.db2.gz IWDZGRNFMZPJEF-UONOGXRCSA-N 1 0 281.400 0.308 50 0 CCAARO COC(=O)CC[N@@H+]1CCN(Cc2cn(C)nc2C)[C@H](C)C1 ZINC000253369284 352530806 /nfs/dbraw/zinc/53/08/06/352530806.db2.gz APGUSTBWMOFPIM-GFCCVEGCSA-N 1 0 294.399 0.798 50 0 CCAARO CCCCN(C)S(=O)(=O)N[C@H]1C[N@H+](CC)C[C@H]1C ZINC000257366436 352553881 /nfs/dbraw/zinc/55/38/81/352553881.db2.gz YSHUOSFXQQEVMO-NEPJUHHUSA-N 1 0 277.434 0.893 50 0 CCAARO c1cnnc(NC[C@H]2C[N@H+](C[C@H]3CCOC3)CCO2)c1 ZINC000257366110 352554037 /nfs/dbraw/zinc/55/40/37/352554037.db2.gz JUJWGPRFHCYFFI-OLZOCXBDSA-N 1 0 278.356 0.626 50 0 CCAARO CC[N@H+]1C[C@H](NS(=O)(=O)[C@H]2CCOC2)[C@@H](C)C1 ZINC000257366215 352554177 /nfs/dbraw/zinc/55/41/77/352554177.db2.gz ODHCNDBTWPSSQX-DCAQKATOSA-N 1 0 262.375 0.035 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)N1CCC[C@H](Cn2ccnn2)C1 ZINC000157943042 188347918 /nfs/dbraw/zinc/34/79/18/188347918.db2.gz RIQFVNRKIRRFAN-RYUDHWBXSA-N 1 0 297.428 0.597 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)c2ccc(N3CCNC3=O)cc2)C1 ZINC000158190721 188362978 /nfs/dbraw/zinc/36/29/78/188362978.db2.gz WHIKXKZQUJCOQY-GFCCVEGCSA-N 1 0 288.351 0.780 50 0 CCAARO O=C(NCc1cc2ccccc2o1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299747632 354044516 /nfs/dbraw/zinc/04/45/16/354044516.db2.gz DLVROJOSCOTRAK-PWSUYJOCSA-N 1 0 260.293 0.772 50 0 CCAARO Cc1cccn2c(C[NH2+][C@H]3COC[C@H]3n3ccnn3)cnc12 ZINC000299746761 354044587 /nfs/dbraw/zinc/04/45/87/354044587.db2.gz ZQHFZUDCXVLBBO-UONOGXRCSA-N 1 0 298.350 0.964 50 0 CCAARO CC[C@@H]1CN(C(=O)COC[C@H]2CCCO2)C[C@H]1[NH+](C)C ZINC000299754051 354047874 /nfs/dbraw/zinc/04/78/74/354047874.db2.gz RYWKUONYHYWLNA-MGPQQGTHSA-N 1 0 284.400 0.981 50 0 CCAARO O=C(C[C@@H]1C[NH2+]CCO1)NCCc1cn2ccccc2n1 ZINC000299771549 354049309 /nfs/dbraw/zinc/04/93/09/354049309.db2.gz QQBMZCAXZWXBSH-CYBMUJFWSA-N 1 0 288.351 0.372 50 0 CCAARO Cc1cc(C(=O)NCc2nnc3n2CC[NH2+]CC3)c(C)o1 ZINC000299778321 354050543 /nfs/dbraw/zinc/05/05/43/354050543.db2.gz QHIILTWIBBHHHL-UHFFFAOYSA-N 1 0 289.339 0.564 50 0 CCAARO COCCN1C[C@@H](C[N@H+](C)Cc2c[nH]nc2C)CC1=O ZINC000299798563 354054551 /nfs/dbraw/zinc/05/45/51/354054551.db2.gz RDZNPJOVNNYWFM-GFCCVEGCSA-N 1 0 280.372 0.645 50 0 CCAARO CC(C)N1CC[C@@H](NC(=O)[C@H]2CCCN2C2CC2)C1=O ZINC000332995790 354742709 /nfs/dbraw/zinc/74/27/09/354742709.db2.gz FZQXVXCJTZOHLE-CHWSQXEVSA-N 1 0 279.384 0.739 50 0 CCAARO C[C@H]1C[C@H](C[NH+]2CCC(S(N)(=O)=O)CC2)CCO1 ZINC000408358611 291122434 /nfs/dbraw/zinc/12/24/34/291122434.db2.gz GXEUFFIUJIMYRR-WDEREUQCSA-N 1 0 276.402 0.554 50 0 CCAARO Cc1cc(C(=O)N2C[C@H](CO)C3(C2)CC[NH2+]CC3)n(C)n1 ZINC000409420727 358111354 /nfs/dbraw/zinc/11/13/54/358111354.db2.gz UMKSRSCITHFHTC-GFCCVEGCSA-N 1 0 292.383 0.163 50 0 CCAARO C[C@@]1(C(=O)NCCC[NH+]2CCC(O)CC2)CCCCO1 ZINC000584890464 359230782 /nfs/dbraw/zinc/23/07/82/359230782.db2.gz XJKMAOFNUWJSHB-HNNXBMFYSA-N 1 0 284.400 0.909 50 0 CCAARO O=c1c2cccnc2ncn1[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000584894079 359234766 /nfs/dbraw/zinc/23/47/66/359234766.db2.gz XGCYPWBLBIBVMC-STQMWFEESA-N 1 0 286.335 0.827 50 0 CCAARO O=C(Cn1cccc1)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000584895361 359236230 /nfs/dbraw/zinc/23/62/30/359236230.db2.gz LVSGKLBOWJOZBQ-STQMWFEESA-N 1 0 263.341 0.156 50 0 CCAARO O=C(N1CC[NH+](CC2CCC2)CC1)C1(CO)CC1 ZINC000584896747 359237166 /nfs/dbraw/zinc/23/71/66/359237166.db2.gz FMBHWCUPVMRHDH-UHFFFAOYSA-N 1 0 252.358 0.703 50 0 CCAARO CC[N@@H+]1CCCC[C@@H]1CNC(=O)c1cncc(=O)[nH]1 ZINC000584896862 359237206 /nfs/dbraw/zinc/23/72/06/359237206.db2.gz VVSHFRNNPXWNFJ-SNVBAGLBSA-N 1 0 264.329 0.374 50 0 CCAARO Cc1ccccc1OCCC(=O)N1C[C@H](O)[C@@H]([NH+](C)C)C1 ZINC000584898195 359238399 /nfs/dbraw/zinc/23/83/99/359238399.db2.gz SBDMAZSEJHFHBP-KBPBESRZSA-N 1 0 292.379 0.897 50 0 CCAARO COCC[N@@H+]1CC[C@H](C(=O)N(C)CC2(C)COC2)C1 ZINC000584902202 359242943 /nfs/dbraw/zinc/24/29/43/359242943.db2.gz XGBJAXFTQIOXMM-LBPRGKRZSA-N 1 0 270.373 0.450 50 0 CCAARO Cn1ncc(I)c1C[NH2+]CCCO ZINC000585136387 359251747 /nfs/dbraw/zinc/25/17/47/359251747.db2.gz DKQCJAJRHAOHSJ-UHFFFAOYSA-N 1 0 295.124 0.497 50 0 CCAARO [NH3+]CC1CCN(N2C(=O)c3ccccc3C2=O)CC1 ZINC000002525544 283427230 /nfs/dbraw/zinc/42/72/30/283427230.db2.gz XUOVHYFKGIPLHC-UHFFFAOYSA-N 1 0 259.309 0.868 50 0 CCAARO COc1ccccc1[C@@H](O)CNC(=O)[C@H]1CCC[NH2+]1 ZINC000178029374 189086991 /nfs/dbraw/zinc/08/69/91/189086991.db2.gz VYNHJQBRESJJGZ-NEPJUHHUSA-N 1 0 264.325 0.597 50 0 CCAARO C[C@@H](O)c1ccc(CNC(=O)[C@@H]2C[NH2+]CCO2)cc1 ZINC000178433981 189116073 /nfs/dbraw/zinc/11/60/73/189116073.db2.gz VNVYLHCRFQJLMH-MFKMUULPSA-N 1 0 264.325 0.345 50 0 CCAARO Cc1nn[nH]c1C(=O)NC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000299772619 200867155 /nfs/dbraw/zinc/86/71/55/200867155.db2.gz AMDRVDMWCCDCEJ-LBPRGKRZSA-N 1 0 293.371 0.486 50 0 CCAARO CNC(=O)[C@@H]([NH2+]C1CCN([C@H]2CCOC2)CC1)C(C)C ZINC000656255890 412774997 /nfs/dbraw/zinc/77/49/97/412774997.db2.gz RITFGKZOECUDRR-KBPBESRZSA-N 1 0 283.416 0.600 50 0 CCAARO O=C([C@@H]1CCC[NH2+]C1)N1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000122017479 284478038 /nfs/dbraw/zinc/47/80/38/284478038.db2.gz DRNANSGWNHUUDM-AGIUHOORSA-N 1 0 268.357 0.392 50 0 CCAARO CC(C)(C)c1n[nH]cc1C[NH2+]CCNS(C)(=O)=O ZINC000051188286 184565300 /nfs/dbraw/zinc/56/53/00/184565300.db2.gz PZPZPLKNSIQSLT-UHFFFAOYSA-N 1 0 274.390 0.346 50 0 CCAARO CCN(C[C@H]1CCC[NH2+]C1)[C@@H]1CCS(=O)(=O)C1 ZINC000226434453 285083270 /nfs/dbraw/zinc/08/32/70/285083270.db2.gz OCLDYOOVPYGQBX-NWDGAFQWSA-N 1 0 260.403 0.495 50 0 CCAARO COC(=O)[C@H]1C[NH2+]C[C@H](NC(=O)OC(C)(C)C)C1 ZINC000022014218 291909707 /nfs/dbraw/zinc/90/97/07/291909707.db2.gz NFLXTMHXWFFYGU-RKDXNWHRSA-N 1 0 258.318 0.662 50 0 CCAARO NC(=[NH2+])N1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000002215438 388757215 /nfs/dbraw/zinc/75/72/15/388757215.db2.gz CRHBZGWMAVQQAI-UHFFFAOYSA-N 1 0 262.313 0.426 50 0 CCAARO C[NH+]1CCC(CNC(=O)C(=O)NC2CCCC2)CC1 ZINC000022998967 388799700 /nfs/dbraw/zinc/79/97/00/388799700.db2.gz AYIAVTYKGPZPBF-UHFFFAOYSA-N 1 0 267.373 0.503 50 0 CCAARO C[C@@H]1C[NH+](CCCNc2ccc3nnnn3n2)C[C@@H](C)O1 ZINC000025151846 388812450 /nfs/dbraw/zinc/81/24/50/388812450.db2.gz AAKWZWFWCWSWAI-GHMZBOCLSA-N 1 0 291.359 0.431 50 0 CCAARO COCCN1CCC[C@@](O)(C[N@H+](C)C(C)C)C1=O ZINC000011817237 388775495 /nfs/dbraw/zinc/77/54/95/388775495.db2.gz ZHZWXYJHJKVHHS-CYBMUJFWSA-N 1 0 258.362 0.327 50 0 CCAARO COCCN(C)C(=O)C[C@H]1C(=O)NCC[N@H+]1CCC(C)C ZINC000012058134 388778753 /nfs/dbraw/zinc/77/87/53/388778753.db2.gz NPIDXBNSIZMEDH-ZDUSSCGKSA-N 1 0 299.415 0.328 50 0 CCAARO C[NH+](C)CCNC(=O)c1nc(-c2ccccn2)no1 ZINC000012389457 388782563 /nfs/dbraw/zinc/78/25/63/388782563.db2.gz NKIGBPFBVHYSHM-UHFFFAOYSA-N 1 0 261.285 0.423 50 0 CCAARO CC(C)(C)OC(=O)NCCNC(=O)[C@@H]1CCC[NH2+]C1 ZINC000047843731 388883653 /nfs/dbraw/zinc/88/36/53/388883653.db2.gz KTNTYENZSNMEJC-SNVBAGLBSA-N 1 0 271.361 0.627 50 0 CCAARO C[NH+](C)Cc1ccccc1CNC(=O)[C@H]1COCCO1 ZINC000047953847 388884904 /nfs/dbraw/zinc/88/49/04/388884904.db2.gz SWAAUNOCFBTSBC-CQSZACIVSA-N 1 0 278.352 0.780 50 0 CCAARO O=C(NC[C@H](O)c1ccc(Cl)cc1)[C@H]1C[NH2+]CCO1 ZINC000187372771 388879044 /nfs/dbraw/zinc/87/90/44/388879044.db2.gz QXQNJZHOLATLSH-NWDGAFQWSA-N 1 0 284.743 0.478 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc2ncccc2c1 ZINC000061415974 388936686 /nfs/dbraw/zinc/93/66/86/388936686.db2.gz XCSMZYNYQCYSLK-KBPBESRZSA-N 1 0 271.320 0.951 50 0 CCAARO COc1ccc(C[N@@H+]2CCC[C@](O)(CO)C2)cc1O ZINC000072420138 388962794 /nfs/dbraw/zinc/96/27/94/388962794.db2.gz QVPKUXPHHFVOSN-CQSZACIVSA-N 1 0 267.325 0.720 50 0 CCAARO O[C@]1(CNCc2ccc(-n3cncn3)cc2)CC[NH2+]C1 ZINC000072425596 388963921 /nfs/dbraw/zinc/96/39/21/388963921.db2.gz DUOACXWNNSJQBZ-CQSZACIVSA-N 1 0 273.340 0.081 50 0 CCAARO Cc1ncc2c(c1CNC(=O)c1ccnc(N)c1)CC[NH2+]C2 ZINC000072477188 388965323 /nfs/dbraw/zinc/96/53/23/388965323.db2.gz VQOAQYUOJCOSEJ-UHFFFAOYSA-N 1 0 297.362 0.943 50 0 CCAARO O[C@@]1(CNCc2ccc3c(c2)OCCCO3)CC[NH2+]C1 ZINC000072479176 388965491 /nfs/dbraw/zinc/96/54/91/388965491.db2.gz DDCYPXCRUHUBTO-HNNXBMFYSA-N 1 0 278.352 0.662 50 0 CCAARO C[C@H](C(N)=O)[N@@H+]1CCCN(c2nc3ccccc3[nH]2)CC1 ZINC000068453494 388948766 /nfs/dbraw/zinc/94/87/66/388948766.db2.gz GGXKDZCOGHVBIN-LLVKDONJSA-N 1 0 287.367 0.949 50 0 CCAARO COc1cc(OC)nc(N2CC[C@@H](C[NH+](C)C)C2)n1 ZINC000293010915 388977203 /nfs/dbraw/zinc/97/72/03/388977203.db2.gz IGTCONKGDNKSSB-JTQLQIEISA-N 1 0 266.345 0.882 50 0 CCAARO CC[N@@H+]1CCC[C@@H](Nc2nc3c(cnn3C)c(N)n2)C1 ZINC000302567789 389074392 /nfs/dbraw/zinc/07/43/92/389074392.db2.gz PGSQQCMPFFKEKH-SECBINFHSA-N 1 0 275.360 0.842 50 0 CCAARO COCCC[N@@H+]1CC[C@H](c2nc3c([nH]2)C(=O)NCCC3)C1 ZINC000095496595 389042093 /nfs/dbraw/zinc/04/20/93/389042093.db2.gz UMJDJNLKTVRLQC-NSHDSACASA-N 1 0 292.383 0.912 50 0 CCAARO CC(=O)Nc1ccc(C[N@@H+]2CC[C@](C)(O)[C@@H](O)C2)cc1 ZINC000096136184 389044458 /nfs/dbraw/zinc/04/44/58/389044458.db2.gz JNWZZXOTUICABP-GJZGRUSLSA-N 1 0 278.352 0.963 50 0 CCAARO CC[C@@H](NC(=O)Cn1ccnc1C)C1CC(O)C1 ZINC000223663343 389144481 /nfs/dbraw/zinc/14/44/81/389144481.db2.gz XGCHJHSQFZEQMX-HTAVTVPLSA-N 1 0 251.330 0.857 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CCCCN1C(=O)c1ccc(C(N)=O)cn1 ZINC000237439614 389189169 /nfs/dbraw/zinc/18/91/69/389189169.db2.gz JWAUKMZCBOVLHA-CABZTGNLSA-N 1 0 276.340 0.522 50 0 CCAARO C[C@@H]1C[C@@H]([NH3+])CCN1S(=O)(=O)N1CCCCC1 ZINC000131801826 389217305 /nfs/dbraw/zinc/21/73/05/389217305.db2.gz HQFYUTYYNMAHOH-MNOVXSKESA-N 1 0 261.391 0.529 50 0 CCAARO C[C@@H](C(=O)NCCc1noc(C2CCC2)n1)[NH+](C)C ZINC000426473006 389668082 /nfs/dbraw/zinc/66/80/82/389668082.db2.gz WOCDZGJDPORBGF-VIFPVBQESA-N 1 0 266.345 0.946 50 0 CCAARO C[NH2+]Cc1nnc(SCc2nc(C)no2)n1C ZINC000426545110 389672339 /nfs/dbraw/zinc/67/23/39/389672339.db2.gz SDJGAWUSWJARAC-UHFFFAOYSA-N 1 0 254.319 0.518 50 0 CCAARO Cc1nc(CCNC(=O)[C@@H](C)[NH+](C)C)nc2c1CCC2 ZINC000426656896 389676164 /nfs/dbraw/zinc/67/61/64/389676164.db2.gz GTZWZPONOKRIRY-LLVKDONJSA-N 1 0 276.384 0.883 50 0 CCAARO O=S(=O)(N1CCCCCC1)N1CC[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000065396055 296456889 /nfs/dbraw/zinc/45/68/89/296456889.db2.gz MZQSEHYFUDYVBD-OLZOCXBDSA-N 1 0 287.429 0.934 50 0 CCAARO CCON1C(=O)C[C@@H](C(=O)OC)C12CC[NH2+]CC2 ZINC000299781149 286183905 /nfs/dbraw/zinc/18/39/05/286183905.db2.gz SQUZFLSQJXSYKS-VIFPVBQESA-N 1 0 256.302 0.082 50 0 CCAARO C[C@@H](C(=O)NCC1(O)CCOCC1)[NH+]1CCCCCC1 ZINC000074197334 286774022 /nfs/dbraw/zinc/77/40/22/286774022.db2.gz DMWCSXHJBPBWBW-ZDUSSCGKSA-N 1 0 284.400 0.909 50 0 CCAARO COc1cccc(C[NH2+]C[C@@H]2CCCO2)c1OCC(N)=O ZINC000004999688 170052759 /nfs/dbraw/zinc/05/27/59/170052759.db2.gz PXSZPACKWQJBPH-LBPRGKRZSA-N 1 0 294.351 0.828 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)NCCC[NH+](C)C ZINC000007374622 170280115 /nfs/dbraw/zinc/28/01/15/170280115.db2.gz XLJBOELWQCUTMM-UHFFFAOYSA-N 1 0 261.347 0.521 50 0 CCAARO C[C@H]1CCCC[C@H]1NC(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000007448613 170285804 /nfs/dbraw/zinc/28/58/04/170285804.db2.gz DVLCHVKMGLPNAI-WCQYABFASA-N 1 0 281.400 0.879 50 0 CCAARO C[C@H]1CCC[C@H](C)N1C(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000008318117 170330725 /nfs/dbraw/zinc/33/07/25/170330725.db2.gz JWBBOBANFOBDAE-RYUDHWBXSA-N 1 0 281.400 0.973 50 0 CCAARO CC[N@@H+]1CCC[C@@](O)(CN2C[C@@H](C)O[C@@H](C)C2)C1 ZINC000046087900 411639262 /nfs/dbraw/zinc/63/92/62/411639262.db2.gz MUSALSZMBZNHGT-MJBXVCDLSA-N 1 0 256.390 0.942 50 0 CCAARO CC(C)[NH+]1CCC(NC(=O)C2=NN(C)C(=O)CC2)CC1 ZINC000048332779 411655483 /nfs/dbraw/zinc/65/54/83/411655483.db2.gz STLIZOBWOUIXHL-UHFFFAOYSA-N 1 0 280.372 0.584 50 0 CCAARO C[N@@H+]1CCN(Cc2cccc3c2OCO3)C[C@H]1CCO ZINC000104422495 411697816 /nfs/dbraw/zinc/69/78/16/411697816.db2.gz GHAAMKIMGYXQPI-CYBMUJFWSA-N 1 0 278.352 0.914 50 0 CCAARO C[NH+](C)CC(C)(C)CNc1cc([C@H]2CCOC2)nc(N)n1 ZINC000426394549 411818613 /nfs/dbraw/zinc/81/86/13/411818613.db2.gz HZGWPRHMBVNUAC-NSHDSACASA-N 1 0 293.415 0.984 50 0 CCAARO Nc1ncc(C(=O)NCC[C@@H]2CCCC[NH2+]2)s1 ZINC000534640801 411828769 /nfs/dbraw/zinc/82/87/69/411828769.db2.gz YLCXBLBDUXJSSY-QMMMGPOBSA-N 1 0 254.359 0.987 50 0 CCAARO C[C@H](NC(=O)CCC[NH+]1CCCC1)c1nc(N)n[nH]1 ZINC000584900109 411833724 /nfs/dbraw/zinc/83/37/24/411833724.db2.gz MHVKYLZCADHDBN-VIFPVBQESA-N 1 0 266.349 0.440 50 0 CCAARO C[NH+]1CCC(OCCCNc2nccc(N)n2)CC1 ZINC000584895125 411834674 /nfs/dbraw/zinc/83/46/74/411834674.db2.gz ZTEKLRXBMPURJZ-UHFFFAOYSA-N 1 0 265.361 0.394 50 0 CCAARO CN(C1CCCCC1)S(=O)(=O)N1CC[NH2+]CC1 ZINC000020247593 171101229 /nfs/dbraw/zinc/10/12/29/171101229.db2.gz YFYZPRKKMXYLHL-UHFFFAOYSA-N 1 0 261.391 0.401 50 0 CCAARO O=C(NCCc1ccccc1F)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000020434141 171200215 /nfs/dbraw/zinc/20/02/15/171200215.db2.gz YBIXXGXEYCEQBZ-ZYHUDNBSSA-N 1 0 252.289 0.207 50 0 CCAARO OCCN1CC[NH+](C[C@H](O)COC2CCCCC2)CC1 ZINC000020668521 171269595 /nfs/dbraw/zinc/26/95/95/171269595.db2.gz GKSISEOMWASKAG-AWEZNQCLSA-N 1 0 286.416 0.307 50 0 CCAARO Cc1ccc(S(=O)(=O)NCCN2CC[NH+](C)CC2)cc1 ZINC000020818705 171273009 /nfs/dbraw/zinc/27/30/09/171273009.db2.gz LJZAWOZDFZBGSS-UHFFFAOYSA-N 1 0 297.424 0.521 50 0 CCAARO O=S(=O)(c1ccccc1)N1CCOC12CC[NH2+]CC2 ZINC000034936207 171895823 /nfs/dbraw/zinc/89/58/23/171895823.db2.gz RRODFUOQKINYPW-UHFFFAOYSA-N 1 0 282.365 0.787 50 0 CCAARO CCOC(=O)C1=C(C[NH+](CC)CC)NC(=O)NC1 ZINC000040463440 174273027 /nfs/dbraw/zinc/27/30/27/174273027.db2.gz MGMSMOUTYRQHQT-UHFFFAOYSA-N 1 0 255.318 0.458 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)c2ccc3c(c2)OCCO3)CCO1 ZINC000041161907 174503425 /nfs/dbraw/zinc/50/34/25/174503425.db2.gz MZIRRFUMJCQBOC-LLVKDONJSA-N 1 0 278.308 0.258 50 0 CCAARO C[NH2+][C@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 ZINC000053202998 175544037 /nfs/dbraw/zinc/54/40/37/175544037.db2.gz MRCXGIWKAOWQOG-JTQLQIEISA-N 1 0 272.374 0.399 50 0 CCAARO CCN(C(=O)C1CC[NH+](C(C)C)CC1)[C@H]1COC[C@@H]1O ZINC000065384265 175725824 /nfs/dbraw/zinc/72/58/24/175725824.db2.gz OEDUVQXPKVTSLD-KBPBESRZSA-N 1 0 284.400 0.715 50 0 CCAARO C[C@@H]([NH2+]CC(=O)NC1CCOCC1)[C@@H](C)n1cccn1 ZINC000069774064 175852464 /nfs/dbraw/zinc/85/24/64/175852464.db2.gz BWHICAGTQZHYDO-VXGBXAGGSA-N 1 0 280.372 0.717 50 0 CCAARO COCc1nnc(C(=O)N(C)C[C@]2(C)CC[N@H+](C)C2)o1 ZINC000071758876 176260562 /nfs/dbraw/zinc/26/05/62/176260562.db2.gz VYWXGWKSQBTCPN-CYBMUJFWSA-N 1 0 282.344 0.630 50 0 CCAARO CC(C)[N@@H+]1CCN(Cc2ccon2)C[C@@H]1CCO ZINC000071755408 176260619 /nfs/dbraw/zinc/26/06/19/176260619.db2.gz UNJLSJLTEKKHJS-ZDUSSCGKSA-N 1 0 253.346 0.952 50 0 CCAARO CC(C)[C@@H](CNC(=O)c1ccc2nnnn2c1)[NH+](C)C ZINC000071764196 176261783 /nfs/dbraw/zinc/26/17/83/176261783.db2.gz VDYQWISRGSMKNH-LLVKDONJSA-N 1 0 276.344 0.440 50 0 CCAARO Cn1cc([C@@H]2CCC[N@@H+]2C[C@H](O)CN2CCOCC2)cn1 ZINC000071799313 176265484 /nfs/dbraw/zinc/26/54/84/176265484.db2.gz ZGAGGOGYXGQUKD-CABCVRRESA-N 1 0 294.399 0.250 50 0 CCAARO C[C@H]1C[N@@H+](C2CCN(CC(=O)NC3CC3)CC2)CCO1 ZINC000071997622 176308205 /nfs/dbraw/zinc/30/82/05/176308205.db2.gz KPRWSDFLPQXKKG-LBPRGKRZSA-N 1 0 281.400 0.450 50 0 CCAARO CCNC(=O)c1ccc(NC[C@H]2C[NH2+]CCOC2)nc1 ZINC000072121093 176319527 /nfs/dbraw/zinc/31/95/27/176319527.db2.gz OUUXTCGEKRVRFV-LLVKDONJSA-N 1 0 278.356 0.479 50 0 CCAARO C[NH+](C)C[C@]1(O)CCCN(C(=O)c2ccc[nH]2)C1 ZINC000072121677 176320246 /nfs/dbraw/zinc/32/02/46/176320246.db2.gz GFZGBVUQHSCWCS-CYBMUJFWSA-N 1 0 251.330 0.543 50 0 CCAARO COc1c(F)cccc1C(=O)N1CC[C@@](O)(C[NH+](C)C)C1 ZINC000072128385 176321294 /nfs/dbraw/zinc/32/12/94/176321294.db2.gz RMDKFBDNVKTQBL-OAHLLOKOSA-N 1 0 296.342 0.973 50 0 CCAARO Cc1cc(C(=O)N2CCC[C@@](O)(C[NH+](C)C)CC2)[nH]n1 ZINC000072133074 176321727 /nfs/dbraw/zinc/32/17/27/176321727.db2.gz ZCAIWVSMCDGQMR-AWEZNQCLSA-N 1 0 280.372 0.637 50 0 CCAARO O=C(C[C@@H]1COCC[NH2+]1)NCc1ccc2c(c1)OCO2 ZINC000072151730 176327251 /nfs/dbraw/zinc/32/72/51/176327251.db2.gz NTZRZBCNOFZJOH-LLVKDONJSA-N 1 0 278.308 0.410 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCN(C(=O)CCOc2ccccc2)C1 ZINC000072164490 176331090 /nfs/dbraw/zinc/33/10/90/176331090.db2.gz TYEXAODADOQOHN-INIZCTEOSA-N 1 0 292.379 0.981 50 0 CCAARO OC[C@]12CCC[NH2+][C@@H]1CCN(CCn1cc(Cl)cn1)C2 ZINC000072173714 176333735 /nfs/dbraw/zinc/33/37/35/176333735.db2.gz JPYSOZLMCZAABE-ZIAGYGMSSA-N 1 0 298.818 0.973 50 0 CCAARO CNC(=O)CCc1cc(C)nc([C@@H]2CCC[NH2+]C2)n1 ZINC000072344288 176373027 /nfs/dbraw/zinc/37/30/27/176373027.db2.gz KRPUFMNSQNASHQ-LLVKDONJSA-N 1 0 262.357 0.931 50 0 CCAARO Cc1ncc2c(c1CNC(=O)c1ccc[nH]c1=O)CC[NH2+]C2 ZINC000072411623 176399044 /nfs/dbraw/zinc/39/90/44/176399044.db2.gz PDRZQCUXMMOYQQ-UHFFFAOYSA-N 1 0 298.346 0.654 50 0 CCAARO COc1c(C(=O)N2C[C@H]([NH+](C)C)[C@@H](C)C2)c(C)nn1C ZINC000076051132 176892829 /nfs/dbraw/zinc/89/28/29/176892829.db2.gz KTJLPQWROCNVMQ-ONGXEEELSA-N 1 0 280.372 0.759 50 0 CCAARO CN(CC(=O)N[C@@H]1CC[NH2+]C[C@H]1O)Cc1ccccc1F ZINC000077320084 177251581 /nfs/dbraw/zinc/25/15/81/177251581.db2.gz ZYEAZVRTMZIOGP-ZIAGYGMSSA-N 1 0 295.358 0.097 50 0 CCAARO CSc1cccc(CC(=O)N[C@@H]2CC[NH2+]C[C@H]2O)c1 ZINC000077470568 177271899 /nfs/dbraw/zinc/27/18/99/177271899.db2.gz JJEMEXAXYAPBRG-CHWSQXEVSA-N 1 0 280.393 0.790 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(Cc2cnn(C)c2)C[C@H]1C ZINC000078766588 177384468 /nfs/dbraw/zinc/38/44/68/177384468.db2.gz FSVUEIGVUHCWJE-VXGBXAGGSA-N 1 0 252.362 0.307 50 0 CCAARO CC[C@H]([NH2+][C@@H]1CCN(C(=O)C2CC2)C[C@H]1CC)C(N)=O ZINC000084736206 544492618 /nfs/dbraw/zinc/49/26/18/544492618.db2.gz CQJSZLUNOZZBAS-KGYLQXTDSA-N 1 0 281.400 0.877 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)C[C@@H]1[NH+](C)C ZINC000078894760 544472422 /nfs/dbraw/zinc/47/24/22/544472422.db2.gz ODURCHBCXMOCMI-ZRJCITRHSA-N 1 0 276.384 0.932 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)Nc2ccncn2)C1 ZINC000194178948 544809289 /nfs/dbraw/zinc/80/92/89/544809289.db2.gz GZKLMSNSMCKKAU-LBPRGKRZSA-N 1 0 293.371 0.955 50 0 CCAARO Cc1cnn(CCCNC(=O)CN2CC[C@@H]([NH+](C)C)C2)c1 ZINC000223284734 544824040 /nfs/dbraw/zinc/82/40/40/544824040.db2.gz AKNACYIFPTTZEL-CQSZACIVSA-N 1 0 293.415 0.334 50 0 CCAARO OCCN1CC[NH+](C2CCN(c3ncccn3)CC2)CC1 ZINC000091848099 275047080 /nfs/dbraw/zinc/04/70/80/275047080.db2.gz RFXVYCAHEPHXCY-UHFFFAOYSA-N 1 0 291.399 0.055 50 0 CCAARO C[N@@H+]1CCCN(C(=O)[C@H]2Cc3ccccc3C(=O)O2)CC1 ZINC000098070940 277049324 /nfs/dbraw/zinc/04/93/24/277049324.db2.gz HTIGHMBZKVGLSG-CQSZACIVSA-N 1 0 288.347 0.932 50 0 CCAARO CC(=O)N[C@H](C(=O)N1CC[C@H]([NH3+])C1)C1CCCC1 ZINC000132272876 277050526 /nfs/dbraw/zinc/05/05/26/277050526.db2.gz CUHSNWRXOBBSKH-RYUDHWBXSA-N 1 0 253.346 0.241 50 0 CCAARO C[NH2+]C[C@H](C)C(=O)N1Cc2ccccc2C[C@H]1C(N)=O ZINC000092134165 277280905 /nfs/dbraw/zinc/28/09/05/277280905.db2.gz FOPWLHJTGAEFIU-GWCFXTLKSA-N 1 0 275.352 0.281 50 0 CCAARO C[C@H]([NH3+])[C@H]1CCCCN1C(=O)c1ccc(C(N)=O)nc1 ZINC000237553871 278231116 /nfs/dbraw/zinc/23/11/16/278231116.db2.gz HUPVYUANLVICGH-JOYOIKCWSA-N 1 0 276.340 0.522 50 0 CCAARO Cn1cc([C@]2(C)CN(C(=O)[C@@H]3CCC[NH2+]3)CCO2)cn1 ZINC000237713391 279351312 /nfs/dbraw/zinc/35/13/12/279351312.db2.gz GVMAGHCMLGPOOC-JSGCOSHPSA-N 1 0 278.356 0.246 50 0 CCAARO CCN1CCO[C@H](C(=O)N2CCC[C@@H](C)[C@H]2C[NH3+])C1 ZINC000247335194 279387714 /nfs/dbraw/zinc/38/77/14/279387714.db2.gz VVCCSTXKOBZSOW-UPJWGTAASA-N 1 0 269.389 0.293 50 0 CCAARO C[C@@H]1CN(C[C@@H]2CCCN2C(=O)C[NH2+]C2CC2)C[C@H](C)O1 ZINC000237615427 288188502 /nfs/dbraw/zinc/18/85/02/288188502.db2.gz XBMATRVRGHEEFX-GUTXKFCHSA-N 1 0 295.427 0.839 50 0 CCAARO CCSCC[NH2+][C@@H]1CS(=O)(=O)C[C@H]1N1CCCC1 ZINC000089275269 280038506 /nfs/dbraw/zinc/03/85/06/280038506.db2.gz HSLOPQLSLBQYCW-VXGBXAGGSA-N 1 0 292.470 0.591 50 0 CCAARO C[C@@]1(C(=O)N[C@H](CO)C[NH+]2CCCCC2)CCCOC1 ZINC000334119396 289145396 /nfs/dbraw/zinc/14/53/96/289145396.db2.gz JZNLPKIJIKOGSK-DZGCQCFKSA-N 1 0 284.400 0.766 50 0 CCAARO CN(C)S(=O)(=O)CCC[N@@H+]1CC[C@@H](O)CC(C)(C)C1 ZINC000448552951 289237659 /nfs/dbraw/zinc/23/76/59/289237659.db2.gz BHXOLOPXWRESBN-GFCCVEGCSA-N 1 0 292.445 0.751 50 0 CCAARO [NH3+]CCNCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000019367280 295234724 /nfs/dbraw/zinc/23/47/24/295234724.db2.gz RIOHIAXJKHZMEB-UHFFFAOYSA-N 1 0 251.374 0.620 50 0 CCAARO [NH3+][C@H]1c2ccccc2C[C@@H]1NC(=O)c1cn2c(n1)CNCC2 ZINC000072171097 295343987 /nfs/dbraw/zinc/34/39/87/295343987.db2.gz QTJWOKRVXGIIJR-WFASDCNBSA-N 1 0 297.362 0.341 50 0 CCAARO CS(=O)(=O)[C@H](Cc1ccccc1)C(=O)N1CC[C@H]([NH3+])C1 ZINC000237416543 295550597 /nfs/dbraw/zinc/55/05/97/295550597.db2.gz OIFBQOXGOVTTEK-QWHCGFSZSA-N 1 0 296.392 0.202 50 0 CCAARO [NH3+]C1(C(=O)N[C@H]2CC(=O)N(C3CC3)C2)Cc2ccccc2C1 ZINC000097019834 303356532 /nfs/dbraw/zinc/35/65/32/303356532.db2.gz RGOONYKIDGPMBD-ZDUSSCGKSA-N 1 0 299.374 0.362 50 0 CCAARO Cc1noc(C)c1CC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534576187 328309823 /nfs/dbraw/zinc/30/98/23/328309823.db2.gz PKRAGFLTUQPZFB-KBPBESRZSA-N 1 0 293.367 0.813 50 0 CCAARO Cc1nc(C)c(CC(=O)N[C@H]2C[NH2+]CC[C@H]2O)s1 ZINC000534575223 328309971 /nfs/dbraw/zinc/30/99/71/328309971.db2.gz HHPWXJIMLBHAGK-VHSXEESVSA-N 1 0 269.370 0.141 50 0 CCAARO COc1nc(N[C@H]2COC[C@@H]2[NH+]2CCCC2)ncc1F ZINC000534579739 328311412 /nfs/dbraw/zinc/31/14/12/328311412.db2.gz LZAXLJJETXVSFG-QWRGUYRKSA-N 1 0 282.319 0.899 50 0 CCAARO NC(=O)c1ccc(NC(=O)CN2C[C@@H]3CC[NH2+][C@@H]3C2)cc1 ZINC000534588903 328316971 /nfs/dbraw/zinc/31/69/71/328316971.db2.gz UHCXVJGNIWBLMQ-WCQYABFASA-N 1 0 288.351 0.018 50 0 CCAARO O=S(=O)(c1cccnc1)N1CCC2(CC1)C[NH2+]CCO2 ZINC000534632919 328331930 /nfs/dbraw/zinc/33/19/30/328331930.db2.gz CGKHCCFCAUKMQO-UHFFFAOYSA-N 1 0 297.380 0.225 50 0 CCAARO Cc1cccc([C@H](C)NS(=O)(=O)N2CCN(C)CC2)n1 ZINC000534634868 328333186 /nfs/dbraw/zinc/33/31/86/328333186.db2.gz WGBKOCXHYMKUDA-LBPRGKRZSA-N 1 0 298.412 0.533 50 0 CCAARO CCCn1nccc1S(=O)(=O)N1CCC[C@H]([NH3+])C1 ZINC000534666901 328345539 /nfs/dbraw/zinc/34/55/39/328345539.db2.gz WSDSZURYXSQUIB-JTQLQIEISA-N 1 0 272.374 0.405 50 0 CCAARO CCn1nc(C)cc1S(=O)(=O)N1CCC([NH3+])CC1 ZINC000534671363 328347710 /nfs/dbraw/zinc/34/77/10/328347710.db2.gz QWGPZODGXFVUFK-UHFFFAOYSA-N 1 0 272.374 0.323 50 0 CCAARO O=C(NCC1CC[NH2+]CC1)c1ccccc1-c1nn[nH]n1 ZINC000534672460 328348242 /nfs/dbraw/zinc/34/82/42/328348242.db2.gz OZHJRTZFRDQNIG-UHFFFAOYSA-N 1 0 286.339 0.596 50 0 CCAARO CN1CCN(CC(=O)NCC[C@H]2CCCC[NH2+]2)C1=O ZINC000534673842 328349105 /nfs/dbraw/zinc/34/91/05/328349105.db2.gz TWQHEJPJKUCCEA-LLVKDONJSA-N 1 0 268.361 0.002 50 0 CCAARO CC(C)c1nc(CNC(=O)NC[C@@]2(O)CCC[NH2+]C2)no1 ZINC000426361138 517489881 /nfs/dbraw/zinc/48/98/81/517489881.db2.gz CFAJHWRNKRRKNS-CYBMUJFWSA-N 1 0 297.359 0.107 50 0 CCAARO CC1(C(=O)N2CCC[C@H](C[NH+]3CCOCC3)C2)COC1 ZINC000364688240 520215622 /nfs/dbraw/zinc/21/56/22/520215622.db2.gz XLUQIJJGSLJDEH-CYBMUJFWSA-N 1 0 282.384 0.594 50 0 CCAARO CC[C@H]1C[N@H+](C)CCCN1c1nc2c(cnn2C)c(=O)[nH]1 ZINC000521398620 545101443 /nfs/dbraw/zinc/10/14/43/545101443.db2.gz UZJXSALTWVALSX-JTQLQIEISA-N 1 0 290.371 0.989 50 0 CCAARO CNC(=O)C1(C(=O)N2CCC[C@H]([C@H](C)[NH3+])C2)CC1 ZINC000156304655 524045685 /nfs/dbraw/zinc/04/56/85/524045685.db2.gz RGUUUENOBBBPKO-UWVGGRQHSA-N 1 0 253.346 0.098 50 0 CCAARO C[C@H]1C[N@H+](C)CCCN1C(=O)c1cnc(N)s1 ZINC000584886282 545102464 /nfs/dbraw/zinc/10/24/64/545102464.db2.gz WFPYLVYRXSTJMU-QMMMGPOBSA-N 1 0 254.359 0.892 50 0 CCAARO Cn1ncc2c1nc(N[C@H]1C[C@H]([NH+](C)C)C1(C)C)[nH]c2=O ZINC000585092372 545102562 /nfs/dbraw/zinc/10/25/62/545102562.db2.gz SUEHOUYZSSTKNL-UWVGGRQHSA-N 1 0 290.371 0.631 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](CNC(=O)CSC)C1 ZINC000670439276 545235021 /nfs/dbraw/zinc/23/50/21/545235021.db2.gz FSNIRTNYKKMPCY-NSHDSACASA-N 1 0 260.403 0.824 50 0 CCAARO [NH3+]C[C@H]1CCCN(C(=O)NCCc2noc(C3CC3)n2)C1 ZINC000670444401 545235682 /nfs/dbraw/zinc/23/56/82/545235682.db2.gz IYHZELHBCMLXAK-SNVBAGLBSA-N 1 0 293.371 0.870 50 0 CCAARO COc1cccc(F)c1C[NH+]1C[C@@H](CO)[C@H](CO)C1 ZINC000670450933 545235781 /nfs/dbraw/zinc/23/57/81/545235781.db2.gz BSXTVBCCZYLAEN-QWRGUYRKSA-N 1 0 269.316 0.867 50 0 CCAARO Cc1nonc1CN1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000670462285 545236605 /nfs/dbraw/zinc/23/66/05/545236605.db2.gz YQGZVMDBTXQVGM-RYUDHWBXSA-N 1 0 252.318 0.019 50 0 CCAARO CN1C[C@]2(CC[N@H+](Cc3ccoc3)C2)OCC1=O ZINC000670464105 545236823 /nfs/dbraw/zinc/23/68/23/545236823.db2.gz JFRAUKVKEVZDCR-ZDUSSCGKSA-N 1 0 250.298 0.713 50 0 CCAARO Cc1[nH]ccc1C(=O)NCC[N@@H+]1CCC[C@@H](CO)C1 ZINC000670465614 545236935 /nfs/dbraw/zinc/23/69/35/545236935.db2.gz KXXRWSZOXZXWFY-GFCCVEGCSA-N 1 0 265.357 0.757 50 0 CCAARO CCCc1cnc(N2C[C@H](O)[C@@H]([NH+](C)C)C2)nc1 ZINC000670474195 545237499 /nfs/dbraw/zinc/23/74/99/545237499.db2.gz KIRGFKFASLSMAC-RYUDHWBXSA-N 1 0 250.346 0.540 50 0 CCAARO c1n[nH]cc1O[C@@H]1COC[C@@H]1[NH2+]Cc1cnn2c1CCC2 ZINC000685940784 545871211 /nfs/dbraw/zinc/87/12/11/545871211.db2.gz IFNPIIMUGMLSHL-GXTWGEPZSA-N 1 0 289.339 0.488 50 0 CCAARO CCCS(=O)(=O)N(CC[NH+](C)C)C[C@@H]1CCCO1 ZINC000952976674 614964244 /nfs/dbraw/zinc/96/42/44/614964244.db2.gz XMTWSBSJTDNUGF-LBPRGKRZSA-N 1 0 278.418 0.769 50 0 CCAARO CC(C)(C)OC(=O)N1CC[C@@](O)([C@H]([NH3+])c2cncnc2)C1 ZINC000958528930 613978738 /nfs/dbraw/zinc/97/87/38/613978738.db2.gz YTHZBEMGBJJWCP-RISCZKNCSA-N 1 0 294.355 0.848 50 0 CCAARO CN(CC(C)(C)CO)C(=O)CN1CC[C@H]([NH+](C)C)C1 ZINC000952973534 616051359 /nfs/dbraw/zinc/05/13/59/616051359.db2.gz SSSYAYIKUSAGPU-LBPRGKRZSA-N 1 0 271.405 0.099 50 0 CCAARO COc1cccc(OCc2nc(CC[NH3+])cc(=O)[nH]2)c1 ZINC000023339828 623411793 /nfs/dbraw/zinc/41/17/93/623411793.db2.gz VXIPPTCIKLLLEG-UHFFFAOYSA-N 1 0 275.308 0.859 50 0 CCAARO COc1ncccc1CN1CC[N@H+](C)[C@H](CCO)C1 ZINC000104637972 625903872 /nfs/dbraw/zinc/90/38/72/625903872.db2.gz RDBHVISFPRRWEN-CYBMUJFWSA-N 1 0 265.357 0.589 50 0 CCAARO CC[NH+](CC)[C@H]1CCN(CCn2cc[nH]c2=O)C1 ZINC000244734448 630844358 /nfs/dbraw/zinc/84/43/58/630844358.db2.gz NFQCLGFKDQGKQJ-LBPRGKRZSA-N 1 0 252.362 0.593 50 0 CCAARO Cc1ccoc1C(=O)NCC1CC[NH+]([C@H](C)C(N)=O)CC1 ZINC000952968901 649613198 /nfs/dbraw/zinc/61/31/98/649613198.db2.gz GZQTVFGHRYLVIV-LLVKDONJSA-N 1 0 293.367 0.904 50 0 CCAARO CN(C)CC(=O)Nc1cccc(NC(=O)[C@H]2CCC[NH2+]2)c1 ZINC000952978696 649614015 /nfs/dbraw/zinc/61/40/15/649614015.db2.gz ZEZBEGPFVZBAFD-CYBMUJFWSA-N 1 0 290.367 0.877 50 0 CCAARO Cc1ccc(N2C[C@H](C)N(C(=O)C[NH3+])CC2=O)cc1 ZINC000091713608 649710307 /nfs/dbraw/zinc/71/03/07/649710307.db2.gz NOYXCYQHSXUGMC-NSHDSACASA-N 1 0 261.325 0.517 50 0 CCAARO CN(Cc1ncc[nH]1)C(=O)NCC[N@@H+]1CCCC[C@H]1CO ZINC000426387232 812766182 /nfs/dbraw/zinc/76/61/82/812766182.db2.gz HTANPKQOBIJLRE-LBPRGKRZSA-N 1 0 295.387 0.398 50 0 CCAARO Cc1cc(=O)c(C(=O)N2CC[N@@H+]3CCC[C@H]3C2)cn1C ZINC000426419927 812795064 /nfs/dbraw/zinc/79/50/64/812795064.db2.gz HIBWQOQCBBDRHB-LBPRGKRZSA-N 1 0 275.352 0.614 50 0 CCAARO Cc1c[nH]c(CSc2nnc(CC[NH3+])n2C)c(C)c1=O ZINC000426490670 812838135 /nfs/dbraw/zinc/83/81/35/812838135.db2.gz VNJWHQCAECXDLP-UHFFFAOYSA-N 1 0 293.396 0.914 50 0 CCAARO CCOC(=O)N1CCC(N2CC[C@H]3C[NH2+]C[C@H]32)CC1 ZINC000426738986 813034897 /nfs/dbraw/zinc/03/48/97/813034897.db2.gz DZPYSPVKFVLUQX-WCQYABFASA-N 1 0 267.373 0.901 50 0 CCAARO C[N@H+](CC[C@@H]1CCS(=O)(=O)C1)CC1(CO)CCC1 ZINC000828685864 816337801 /nfs/dbraw/zinc/33/78/01/816337801.db2.gz HOJANTGRXYHVAN-GFCCVEGCSA-N 1 0 275.414 0.906 50 0 CCAARO CC(C)[C@H](CNC(=O)CCS(C)(=O)=O)[NH+]1CCCC1 ZINC000820696208 821451741 /nfs/dbraw/zinc/45/17/41/821451741.db2.gz AJZOUAVIBRKELC-LBPRGKRZSA-N 1 0 290.429 0.658 50 0 CCAARO CN(CC[N@H+](C)C1CCCC1)S(=O)(=O)c1cn[nH]c1 ZINC000823659071 821526013 /nfs/dbraw/zinc/52/60/13/821526013.db2.gz YTMZSLHETFIQMR-UHFFFAOYSA-N 1 0 286.401 0.905 50 0 CCAARO Cc1ccc(OCCS(=O)(=O)N[C@H]2CC[N@@H+](C)C2)cc1 ZINC000823755243 821535521 /nfs/dbraw/zinc/53/55/21/821535521.db2.gz SYMFQZFKPCPKGN-ZDUSSCGKSA-N 1 0 298.408 0.997 50 0 CCAARO COCC1(C(=O)NCCC[N@@H+]2CCC[C@H](O)C2)CC1 ZINC000824347373 821627269 /nfs/dbraw/zinc/62/72/69/821627269.db2.gz ZDNIVGRTXRLLIA-LBPRGKRZSA-N 1 0 270.373 0.376 50 0 CCAARO CSCC(=O)NCCCOC1CC[NH+](C)CC1 ZINC000824881613 821642477 /nfs/dbraw/zinc/64/24/77/821642477.db2.gz UXQPOAPQWJHWCK-UHFFFAOYSA-N 1 0 260.403 0.967 50 0 CCAARO NC(=O)CN1CCC(c2ncnn2CC(F)(F)F)CC1 ZINC000826838678 821675271 /nfs/dbraw/zinc/67/52/71/821675271.db2.gz CFDXPGFSLOKUOT-UHFFFAOYSA-N 1 0 291.277 0.505 50 0 CCAARO NC(=O)NCC(=O)NCC[C@H]1CCCC[N@@H+]1C1CCCC1 ZINC000827838689 821700102 /nfs/dbraw/zinc/70/01/02/821700102.db2.gz CFWOVPLCJKAMTI-CYBMUJFWSA-N 1 0 296.415 0.958 50 0 CCAARO CCS(=O)(=O)NC[C@@H](C)[NH2+]CC1(CO)CCC1 ZINC000828686006 821803252 /nfs/dbraw/zinc/80/32/52/821803252.db2.gz UORZRKZDHUQHNH-SNVBAGLBSA-N 1 0 264.391 0.066 50 0 CCAARO OCC[NH+]1CCC(CNc2ccncc2F)CC1 ZINC000828759850 821829526 /nfs/dbraw/zinc/82/95/26/821829526.db2.gz FTLCRHNHGMLIFI-UHFFFAOYSA-N 1 0 253.321 0.759 50 0 CCAARO COCCOCC[N@H+](C)CCC(=O)NCCc1ccco1 ZINC000585121779 839609858 /nfs/dbraw/zinc/60/98/58/839609858.db2.gz ZLKRXSHEDYMNFS-UHFFFAOYSA-N 1 0 298.383 0.923 50 0 CCAARO CC[C@H](O)C[NH+]1CCN(c2cccc(F)c2C(N)=O)CC1 ZINC000585138756 839619863 /nfs/dbraw/zinc/61/98/63/839619863.db2.gz SYFBROYFSQBDHT-NSHDSACASA-N 1 0 295.358 0.818 50 0 CCAARO CCc1nc(S(=O)(=O)N[C@@H]2CC[N@@H+](CC)C2)c[nH]1 ZINC000389744472 854007989 /nfs/dbraw/zinc/00/79/89/854007989.db2.gz TZGCMMFYYBPECT-SECBINFHSA-N 1 0 272.374 0.345 50 0 CCAARO O=C(NCC[NH2+]Cc1ccsc1)c1ccn[nH]1 ZINC000096002112 185061472 /nfs/dbraw/zinc/06/14/72/185061472.db2.gz VGLJHIVZFRMAGT-UHFFFAOYSA-N 1 0 250.327 0.991 50 0 CCAARO Cc1nccn1CCCC(=O)N1CC[NH2+]C[C@H]1C ZINC000125143097 187171869 /nfs/dbraw/zinc/17/18/69/187171869.db2.gz APNVSDAOIWXXET-LLVKDONJSA-N 1 0 250.346 0.792 50 0 CCAARO O=C(CCC[NH+]1CCCCC1)NCc1cc(=O)[nH]cn1 ZINC000095360526 349602980 /nfs/dbraw/zinc/60/29/80/349602980.db2.gz ARMYSSBZDGMSRU-UHFFFAOYSA-N 1 0 278.356 0.652 50 0 CCAARO COc1cccc(CCC[N@@H+]2C[C@@H](O)C[C@@H]2C(N)=O)c1 ZINC000095401502 349608066 /nfs/dbraw/zinc/60/80/66/349608066.db2.gz LRRWUOCCPKTEIU-GXTWGEPZSA-N 1 0 278.352 0.548 50 0 CCAARO C[C@@H](C(=O)NCc1nccc(N)n1)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000095429577 349610456 /nfs/dbraw/zinc/61/04/56/349610456.db2.gz WGDQIFLXZBBUOY-AXFHLTTASA-N 1 0 277.372 0.936 50 0 CCAARO COC(=O)[C@]12CCC[C@H]1C[N@H+](CC(=O)NC1CC1)C2 ZINC000097082988 349627060 /nfs/dbraw/zinc/62/70/60/349627060.db2.gz OJARMSNEUAHLQN-HZMBPMFUSA-N 1 0 266.341 0.540 50 0 CCAARO Cc1c[nH]c(CN2CC[C@H](N3CC[NH+](C)CC3)C2)n1 ZINC000097137028 349630414 /nfs/dbraw/zinc/63/04/14/349630414.db2.gz AQWFLKKXZBDAFY-ZDUSSCGKSA-N 1 0 263.389 0.540 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)[C@@H](C)COC ZINC000097165422 349631266 /nfs/dbraw/zinc/63/12/66/349631266.db2.gz YQMSCPBIVBPPSB-QWRGUYRKSA-N 1 0 264.391 0.425 50 0 CCAARO CCc1cc(C(=O)NC[C@H](O)C[NH+]2CCCC2)cc(=O)[nH]1 ZINC000097179384 349633279 /nfs/dbraw/zinc/63/32/79/349633279.db2.gz VAPZWECCXBSRHB-ZDUSSCGKSA-N 1 0 293.367 0.124 50 0 CCAARO Cc1c[nH]c(CN2CCCN(C)C3(CC[NH2+]CC3)C2)n1 ZINC000097495092 349642036 /nfs/dbraw/zinc/64/20/36/349642036.db2.gz XGLGZUJYBNPQOK-UHFFFAOYSA-N 1 0 277.416 0.978 50 0 CCAARO CN1CC[NH+](CC2CCN(c3nnc(N)s3)CC2)CC1 ZINC000097673640 349645172 /nfs/dbraw/zinc/64/51/72/349645172.db2.gz VDCIFXFPMSEBJA-UHFFFAOYSA-N 1 0 296.444 0.584 50 0 CCAARO C[NH+](C)CCCNc1c(=O)c(=O)c1NCc1ccco1 ZINC000101674766 349667474 /nfs/dbraw/zinc/66/74/74/349667474.db2.gz PNLBHQWKVVLGPY-UHFFFAOYSA-N 1 0 277.324 0.851 50 0 CCAARO C[C@H]1C[N@H+](C)C[C@H]1NS(=O)(=O)c1ccc2c(c1)COC2 ZINC000107142664 349735825 /nfs/dbraw/zinc/73/58/25/349735825.db2.gz LBJVZMBXQFKYIF-IINYFYTJSA-N 1 0 296.392 0.945 50 0 CCAARO CC[N@H+]1C[C@H](NS(=O)(=O)[C@H](C)COC)[C@@H](C)C1 ZINC000107059071 349736001 /nfs/dbraw/zinc/73/60/01/349736001.db2.gz AHFCFONYKFUBAL-AXFHLTTASA-N 1 0 264.391 0.281 50 0 CCAARO C/C=C/C=C\C(=O)N1CCN([C@H](C)C(N)=O)CC1 ZINC000106914974 349735073 /nfs/dbraw/zinc/73/50/73/349735073.db2.gz KLKBKFNUEVUJIZ-TYGHSQKFSA-N 1 0 251.330 0.137 50 0 CCAARO CCOC(=O)[C@]12CNC(=O)[C@@H]1C[N@H+](Cc1ccccc1)C2 ZINC000601014157 362129197 /nfs/dbraw/zinc/12/91/97/362129197.db2.gz AEIQIDJIDDKKDS-BBRMVZONSA-N 1 0 288.347 0.798 50 0 CCAARO CCOC[C@H](O)C[NH+]1CCN(c2cccc(O)c2)CC1 ZINC000113499573 349813388 /nfs/dbraw/zinc/81/33/88/349813388.db2.gz GECCFFMNJFESMJ-OAHLLOKOSA-N 1 0 280.368 0.912 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)N1C[C@@H](C)OC[C@H]1C ZINC000299739532 290697058 /nfs/dbraw/zinc/69/70/58/290697058.db2.gz PSWBRSRIYCXZDN-UTUOFQBUSA-N 1 0 291.417 0.024 50 0 CCAARO C[NH+]1CCC(O)(C(=O)NCCCc2ccc(O)cc2)CC1 ZINC000097805483 530050761 /nfs/dbraw/zinc/05/07/61/530050761.db2.gz UFJRHJBJVJTHRP-UHFFFAOYSA-N 1 0 292.379 0.898 50 0 CCAARO COCc1nc(C)cc(N2CC[NH+]([C@H](C)CO)CC2)n1 ZINC000096444365 136520657 /nfs/dbraw/zinc/52/06/57/136520657.db2.gz MLLYZICARJBDLU-GFCCVEGCSA-N 1 0 280.372 0.434 50 0 CCAARO Cc1cc(C(=O)N2CCOC[C@@H]2C[N@H+](C)CCO)c(C)o1 ZINC000085470088 179075431 /nfs/dbraw/zinc/07/54/31/179075431.db2.gz YAURDHOBHCWECE-ZDUSSCGKSA-N 1 0 296.367 0.662 50 0 CCAARO C[C@H]1CN(C)c2ccccc2CN1C(=O)[C@@H]1C[NH2+]CCO1 ZINC000237662092 290813468 /nfs/dbraw/zinc/81/34/68/290813468.db2.gz KIOZMKYCMNLWEG-WFASDCNBSA-N 1 0 289.379 0.842 50 0 CCAARO Cc1ccc(C)c(-n2nnnc2SCC[NH2+]CCO)c1 ZINC000002639083 347969975 /nfs/dbraw/zinc/96/99/75/347969975.db2.gz YDZSXKXHXMMNDG-UHFFFAOYSA-N 1 0 293.396 0.953 50 0 CCAARO C[C@@H](NC(=O)C(=O)NCC[NH+](C)C)c1ccccc1 ZINC000002853573 347973935 /nfs/dbraw/zinc/97/39/35/347973935.db2.gz ORFXAOFNICKTPT-LLVKDONJSA-N 1 0 263.341 0.542 50 0 CCAARO CN(C)S(=O)(=O)c1ccc(C(=O)OCC[NH+](C)C)o1 ZINC000000180494 347941681 /nfs/dbraw/zinc/94/16/81/347941681.db2.gz FSDSDMGLHGIUGR-UHFFFAOYSA-N 1 0 290.341 0.248 50 0 CCAARO [NH3+][C@H]1CO[C@@H]2[C@H](OC(=O)Nc3ccccc3)CO[C@H]12 ZINC000004236086 347991371 /nfs/dbraw/zinc/99/13/71/347991371.db2.gz KCHJVZDXMMIWQG-IRCOFANPSA-N 1 0 264.281 0.729 50 0 biogenic,in-vitro CCAARO O=S1(=O)C[C@H](O)[C@@H]([NH2+]CCC2=CCCCC2)C1 ZINC000013692728 348029046 /nfs/dbraw/zinc/02/90/46/348029046.db2.gz DDEUBSYFGWSEHO-RYUDHWBXSA-N 1 0 259.371 0.624 50 0 CCAARO C[NH+](C)CCNC(=O)C1CCN(c2ncccn2)CC1 ZINC000009483541 348014008 /nfs/dbraw/zinc/01/40/08/348014008.db2.gz AXKXCERLXGTZOQ-UHFFFAOYSA-N 1 0 277.372 0.371 50 0 CCAARO [NH3+]Cc1ccccc1S(=O)(=O)N1CCOCC1 ZINC000009791058 348014045 /nfs/dbraw/zinc/01/40/45/348014045.db2.gz WUDANWFUBVLOQS-UHFFFAOYSA-N 1 0 256.327 0.166 50 0 CCAARO CCN(C[C@H](O)C[NH3+])S(=O)(=O)c1ccc(F)c(C)c1 ZINC000019685639 348067394 /nfs/dbraw/zinc/06/73/94/348067394.db2.gz UAGGADSEIYFPSD-SNVBAGLBSA-N 1 0 290.360 0.464 50 0 CCAARO [NH3+]CCCNS(=O)(=O)c1cccc2cnccc21 ZINC000014958041 348037818 /nfs/dbraw/zinc/03/78/18/348037818.db2.gz TWCBRFPELLHNLG-UHFFFAOYSA-N 1 0 265.338 0.862 50 0 CCAARO COc1ccc(CC[n+]2cc(=[NH2+])o[n-]2)cc1OC ZINC000033673610 348147460 /nfs/dbraw/zinc/14/74/60/348147460.db2.gz ARLJSGXZTYZFOW-UHFFFAOYSA-N 1 0 250.278 0.635 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)Nc1ccc(O)cc1 ZINC000032087643 348130414 /nfs/dbraw/zinc/13/04/14/348130414.db2.gz YWNMSNFBUHTAOO-UHFFFAOYSA-N 1 0 265.313 0.399 50 0 CCAARO O=S(=O)(CC[C@H]1CCCC[NH2+]1)N1CCOCC1 ZINC000037661956 348198533 /nfs/dbraw/zinc/19/85/33/348198533.db2.gz HWJUXMQHRHYBAV-LLVKDONJSA-N 1 0 262.375 0.181 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)C1 ZINC000037815239 348209364 /nfs/dbraw/zinc/20/93/64/348209364.db2.gz PCCWEWWHAPEJFF-GJZGRUSLSA-N 1 0 289.379 0.684 50 0 CCAARO CC[NH+](CC)[C@H](C)CNC(=O)[C@@H](C)n1cncn1 ZINC000041925444 348261559 /nfs/dbraw/zinc/26/15/59/348261559.db2.gz UQVZIJOWEHURPU-GHMZBOCLSA-N 1 0 253.350 0.686 50 0 CCAARO CCc1ccc(C[NH2+]C23CN4CN(CN(C4)C2)C3)cc1 ZINC000039930601 348231074 /nfs/dbraw/zinc/23/10/74/348231074.db2.gz LTYNOJOPZLZBQR-UHFFFAOYSA-N 1 0 272.396 0.897 50 0 CCAARO CC(C)[C@H](CNC(=O)C1=NN(C)C(=O)CC1)[NH+](C)C ZINC000042031262 348265244 /nfs/dbraw/zinc/26/52/44/348265244.db2.gz SVERUOFGBMRPTF-NSHDSACASA-N 1 0 268.361 0.297 50 0 CCAARO Cc1nn(C)c(C)c1CN1CC[N@H+](C)[C@H](CCO)C1 ZINC000043058618 348304340 /nfs/dbraw/zinc/30/43/40/348304340.db2.gz JFNOURWRQXSYJK-CYBMUJFWSA-N 1 0 266.389 0.535 50 0 CCAARO C[C@@H](C(=O)N1CCCCCC1)[NH+]1CCC(C(N)=O)CC1 ZINC000052635717 348512202 /nfs/dbraw/zinc/51/22/02/348512202.db2.gz SMSYGJMEIIBLRY-LBPRGKRZSA-N 1 0 281.400 0.975 50 0 CCAARO C[NH+](C)[C@H](CNc1ccc2nnnn2n1)c1ccco1 ZINC000058263925 348623777 /nfs/dbraw/zinc/62/37/77/348623777.db2.gz SFQHXYFUBKOXGS-SECBINFHSA-N 1 0 273.300 0.827 50 0 CCAARO O=C(NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1)c1ccccn1 ZINC000058268334 348623850 /nfs/dbraw/zinc/62/38/50/348623850.db2.gz ROZUEPKSVFPYDU-VXGBXAGGSA-N 1 0 261.325 0.675 50 0 CCAARO CS(=O)(=O)NC1CC[NH+](CCc2ccncc2)CC1 ZINC000058279973 348624780 /nfs/dbraw/zinc/62/47/80/348624780.db2.gz MRQOWXUDKDXVTJ-UHFFFAOYSA-N 1 0 283.397 0.638 50 0 CCAARO COc1cccc(CC(=O)NCCN2CC[NH+](C)CC2)c1 ZINC000058327816 348625264 /nfs/dbraw/zinc/62/52/64/348625264.db2.gz MYLYFHAHHABCRP-UHFFFAOYSA-N 1 0 291.395 0.601 50 0 CCAARO C[N@@H+]1CCCN(C(=O)NCCCn2cccn2)CC1 ZINC000065444421 348716152 /nfs/dbraw/zinc/71/61/52/348716152.db2.gz ISFDUPKFJYZGBR-UHFFFAOYSA-N 1 0 265.361 0.620 50 0 CCAARO CN1CC[C@@H](C(=O)N2CCCC[C@H]2C[NH+](C)C)CC1=O ZINC000065467072 348718511 /nfs/dbraw/zinc/71/85/11/348718511.db2.gz BLQGMVFOERCOEM-OLZOCXBDSA-N 1 0 281.400 0.798 50 0 CCAARO CC(C)SCC(=O)N1CCN2CC[N@H+](C)C[C@@H]2C1 ZINC000065526098 348720659 /nfs/dbraw/zinc/72/06/59/348720659.db2.gz XDAMGRFLTHOAKV-GFCCVEGCSA-N 1 0 271.430 0.586 50 0 CCAARO Cc1n[nH]c(C)c1CNC[C@H](O)C[NH+]1CCCCC1 ZINC000065549590 348721358 /nfs/dbraw/zinc/72/13/58/348721358.db2.gz DRKWCLURIDBWFD-ZDUSSCGKSA-N 1 0 266.389 0.963 50 0 CCAARO O=S(=O)(CC[N@H+]1CC[C@@H](O)C1)Oc1ccccc1 ZINC000065550470 348721362 /nfs/dbraw/zinc/72/13/62/348721362.db2.gz ILVCIZHMMRDWRE-LLVKDONJSA-N 1 0 271.338 0.462 50 0 CCAARO COc1ccccc1CN1CC[NH2+]C[C@@H]1CCO ZINC000066323398 348739708 /nfs/dbraw/zinc/73/97/08/348739708.db2.gz BRRNQLVPFAHEDW-ZDUSSCGKSA-N 1 0 250.342 0.851 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1cc(C(C)C)on1 ZINC000067649297 348780402 /nfs/dbraw/zinc/78/04/02/348780402.db2.gz FHFPOARPYUHAKJ-KOLCDFICSA-N 1 0 294.355 0.476 50 0 CCAARO CCn1c(=O)n(CCCCO)nc1[C@@H]1CCC[NH2+]C1 ZINC000067697305 348782495 /nfs/dbraw/zinc/78/24/95/348782495.db2.gz TWQGOLNQSSHLHQ-LLVKDONJSA-N 1 0 268.361 0.304 50 0 CCAARO COc1ccc2cc(C[N@H+](C)CCO)c(=O)[nH]c2c1 ZINC000067840779 348786622 /nfs/dbraw/zinc/78/66/22/348786622.db2.gz YXKFXRKHANADPT-UHFFFAOYSA-N 1 0 262.309 0.961 50 0 CCAARO O=C(c1ccn2nnnc2c1)N1CC[C@]2(C1)CCC[NH2+]C2 ZINC000067833516 348786659 /nfs/dbraw/zinc/78/66/59/348786659.db2.gz XAYRJNOIHQDVTM-CQSZACIVSA-N 1 0 286.339 0.340 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1cc(OC)cc(OC)c1 ZINC000067935311 348791014 /nfs/dbraw/zinc/79/10/14/348791014.db2.gz YBAZVRZBZDXGRW-FZMZJTMJSA-N 1 0 293.367 0.351 50 0 CCAARO CCN1CCN(C(=O)[C@@H](C)[NH2+][C@H](C)Cn2cccn2)CC1 ZINC000069443345 348846081 /nfs/dbraw/zinc/84/60/81/348846081.db2.gz DQVJJMAKXBWVBF-ZIAGYGMSSA-N 1 0 293.415 0.414 50 0 CCAARO C[C@@H](Cn1cccn1)[NH2+]CC(=O)N1CCO[C@@H](C)C1 ZINC000069437949 348845730 /nfs/dbraw/zinc/84/57/30/348845730.db2.gz ISDZRYHCUOLHBN-RYUDHWBXSA-N 1 0 266.345 0.109 50 0 CCAARO CCc1nnc2n1CCN(C(=O)C[NH+](CC)CC)C2 ZINC000069456236 348845825 /nfs/dbraw/zinc/84/58/25/348845825.db2.gz CBBOQPILVNVQDL-UHFFFAOYSA-N 1 0 265.361 0.525 50 0 CCAARO Cc1cc(N2CCC[C@H]2Cn2cncn2)nc(N)[nH+]1 ZINC000069589000 348853124 /nfs/dbraw/zinc/85/31/24/348853124.db2.gz GTMPLTRVVLKDJZ-JTQLQIEISA-N 1 0 259.317 0.628 50 0 CCAARO Cc1ccc(N2CCC[C@@H]([NH2+]CCS(C)(=O)=O)C2)nn1 ZINC000069921174 348866094 /nfs/dbraw/zinc/86/60/94/348866094.db2.gz FUZBJBZFPDLFRH-GFCCVEGCSA-N 1 0 298.412 0.388 50 0 CCAARO COCc1cc(N2CCO[C@H](CC[NH+](C)C)C2)ncn1 ZINC000071589536 348910368 /nfs/dbraw/zinc/91/03/68/348910368.db2.gz VCJRWSZYKGWJKL-CYBMUJFWSA-N 1 0 280.372 0.780 50 0 CCAARO C[NH2+]CC(=O)N1CCN(c2ccc(OC)cc2)C(=O)[C@@H]1C ZINC000071777033 348911104 /nfs/dbraw/zinc/91/11/04/348911104.db2.gz HZWLCIDPZDRJDC-NSHDSACASA-N 1 0 291.351 0.478 50 0 CCAARO Cc1cnn(CC[NH2+]CC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000072253099 348916730 /nfs/dbraw/zinc/91/67/30/348916730.db2.gz GOOJHQZLKWASST-BETUJISGSA-N 1 0 280.372 0.417 50 0 CCAARO Cc1cnn(CC[NH2+]CC(=O)Nc2cc(C)nn2C)c1 ZINC000072253109 348916841 /nfs/dbraw/zinc/91/68/41/348916841.db2.gz ZTRMYXSXJWSCFN-UHFFFAOYSA-N 1 0 276.344 0.462 50 0 CCAARO C[C@@H]1CCCN(C(=O)C[NH2+]CCn2cccn2)C1 ZINC000072267837 348918272 /nfs/dbraw/zinc/91/82/72/348918272.db2.gz KEFQKUQJEPUYCO-GFCCVEGCSA-N 1 0 250.346 0.731 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)c1ccc(C)[nH]c1=O ZINC000075119083 349022237 /nfs/dbraw/zinc/02/22/37/349022237.db2.gz NETPRQFPZOYGDU-LLVKDONJSA-N 1 0 263.341 0.897 50 0 CCAARO COc1cc2nc(N(C)C)[nH+]c(NN)c2cc1OC ZINC000075279737 349030749 /nfs/dbraw/zinc/03/07/49/349030749.db2.gz WKIWXTKEQPSKCG-UHFFFAOYSA-N 1 0 263.301 0.999 50 0 CCAARO Cn1c2ccc(NC(=O)C(C)(C)[NH3+])cc2n(C)c1=O ZINC000076354182 349080878 /nfs/dbraw/zinc/08/08/78/349080878.db2.gz VVNFPSYHDJWJAL-UHFFFAOYSA-N 1 0 262.313 0.553 50 0 CCAARO CN1C(=O)N[C@](C)([C@@H]2CCC[N@H+](Cc3ccno3)C2)C1=O ZINC000076058791 349067443 /nfs/dbraw/zinc/06/74/43/349067443.db2.gz UZAOOOVWRBAMDG-QMTHXVAHSA-N 1 0 292.339 0.827 50 0 CCAARO CC(C)[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)Cc2ccon2)C1 ZINC000076058650 349067503 /nfs/dbraw/zinc/06/75/03/349067503.db2.gz DYXTVJKUROANRI-PWSUYJOCSA-N 1 0 287.385 0.823 50 0 CCAARO CN1C(=O)N[C@@](C)([C@@H]2CCC[N@H+](Cc3ccno3)C2)C1=O ZINC000076058787 349067639 /nfs/dbraw/zinc/06/76/39/349067639.db2.gz UZAOOOVWRBAMDG-YGRLFVJLSA-N 1 0 292.339 0.827 50 0 CCAARO CC(=O)NC(C)(C)C(=O)N1C[C@@H](C)[C@@H]([NH+](C)C)C1 ZINC000078894837 349158982 /nfs/dbraw/zinc/15/89/82/349158982.db2.gz WKYPNYYQRMSIHS-KOLCDFICSA-N 1 0 255.362 0.310 50 0 CCAARO Cc1cccc(=O)n1CCC(=O)N1CCCC[C@@H]([NH3+])C1 ZINC000082086524 349290044 /nfs/dbraw/zinc/29/00/44/349290044.db2.gz WJEHRJPOWZSMTI-CYBMUJFWSA-N 1 0 277.368 0.887 50 0 CCAARO CC(C)N1C(=O)N[C@@]2(CC[N@H+](C[C@@H]3CCOC3)C2)C1=O ZINC000089869836 349409336 /nfs/dbraw/zinc/40/93/36/349409336.db2.gz PSSLGFGXHQNZHY-SMDDNHRTSA-N 1 0 281.356 0.428 50 0 CCAARO C[N@H+](CCCNS(C)(=O)=O)C[C@@H]1CCCCO1 ZINC000089346016 349382056 /nfs/dbraw/zinc/38/20/56/349382056.db2.gz VRMJLUHNUFLMCY-NSHDSACASA-N 1 0 264.391 0.427 50 0 CCAARO CC[C@H]1COCCN1C(=O)c1csc(CC[NH3+])n1 ZINC000090947505 180070583 /nfs/dbraw/zinc/07/05/83/180070583.db2.gz HUMIOBVPEPAPMY-VIFPVBQESA-N 1 0 269.370 0.895 50 0 CCAARO CCc1nnc(NCC[N@@H+]2CCCC[C@H]2CO)o1 ZINC000091616701 180208769 /nfs/dbraw/zinc/20/87/69/180208769.db2.gz YPEOMTAHNIKUDG-JTQLQIEISA-N 1 0 254.334 0.891 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1c1cc(C2CC2)ncn1 ZINC000091663520 180220588 /nfs/dbraw/zinc/22/05/88/180220588.db2.gz DJQFEKSVGFZBNZ-PWSUYJOCSA-N 1 0 275.356 0.396 50 0 CCAARO COCC[N@@H+]1CCN(Cc2noc(C)n2)C[C@@H]1C ZINC000106868251 186144369 /nfs/dbraw/zinc/14/43/69/186144369.db2.gz RCBHQXZUMXAAKI-JTQLQIEISA-N 1 0 254.334 0.531 50 0 CCAARO C[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cn(C)cn1 ZINC000106911708 186150356 /nfs/dbraw/zinc/15/03/56/186150356.db2.gz GFLSSWNRQNSKKK-QWRGUYRKSA-N 1 0 284.385 0.277 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CCC(=O)NC2CCCC2)C[C@@H]1C ZINC000106906610 186149261 /nfs/dbraw/zinc/14/92/61/186149261.db2.gz MAXZMHOPYZPWFU-KBPBESRZSA-N 1 0 297.443 0.822 50 0 CCAARO Cc1n[nH]cc1C[NH2+][C@H]1CCN(S(C)(=O)=O)C[C@H]1C ZINC000106918512 186151277 /nfs/dbraw/zinc/15/12/77/186151277.db2.gz ORXGKGABLKSXFA-SKDRFNHKSA-N 1 0 286.401 0.478 50 0 CCAARO C[C@H](CS(C)(=O)=O)N(C)C(=O)C[C@H]([NH3+])c1ccccc1 ZINC000170682399 350852944 /nfs/dbraw/zinc/85/29/44/350852944.db2.gz AMSBTOJPYHRJTI-YPMHNXCESA-N 1 0 298.408 0.968 50 0 CCAARO CCNS(=O)(=O)NC1CC[NH+](CC2CC2)CC1 ZINC000172448306 350984652 /nfs/dbraw/zinc/98/46/52/350984652.db2.gz ZKPGISAWPRJNLC-UHFFFAOYSA-N 1 0 261.391 0.305 50 0 CCAARO C[C@@H]([NH2+][C@@H](C)C(=O)NC[C@@H]1CCCO1)[C@H]1CCCO1 ZINC000183216183 351377391 /nfs/dbraw/zinc/37/73/91/351377391.db2.gz WREPBUMOGXSXML-MROQNXINSA-N 1 0 270.373 0.827 50 0 CCAARO CC[NH+]1CCN(CCCNC(=O)c2snnc2C)CC1 ZINC000190466168 351723395 /nfs/dbraw/zinc/72/33/95/351723395.db2.gz WLCUPRNJNNTLMN-UHFFFAOYSA-N 1 0 297.428 0.604 50 0 CCAARO C[NH2+]CCCNC(=O)c1ccc(N2CCCC2)nn1 ZINC000121627875 186985761 /nfs/dbraw/zinc/98/57/61/186985761.db2.gz ZXCRICBMLNHBPK-UHFFFAOYSA-N 1 0 263.345 0.416 50 0 CCAARO CN(C)c1ccc(CN2CCN([C@H]3CC[NH2+]C3)CC2)cn1 ZINC000215135595 351934688 /nfs/dbraw/zinc/93/46/88/351934688.db2.gz KSZFJSJEUFHADB-HNNXBMFYSA-N 1 0 289.427 0.627 50 0 CCAARO O=C(Cc1cccs1)NC[C@]1(O)CCC[NH2+]C1 ZINC000216143450 351939991 /nfs/dbraw/zinc/93/99/91/351939991.db2.gz MEGYZKWTCTUYRY-LBPRGKRZSA-N 1 0 254.355 0.521 50 0 CCAARO Cc1ncn(CCNC(=O)c2cc(C)[nH]c(=O)c2)c1C ZINC000216285062 351941277 /nfs/dbraw/zinc/94/12/77/351941277.db2.gz ISIQTAFZQJRGCS-UHFFFAOYSA-N 1 0 274.324 0.927 50 0 CCAARO Cc1c[nH]c(C(=O)N2CCC[C@@](O)(C[NH+](C)C)C2)n1 ZINC000216962466 351943995 /nfs/dbraw/zinc/94/39/95/351943995.db2.gz JCRUGTDULBAWCK-CYBMUJFWSA-N 1 0 266.345 0.247 50 0 CCAARO CC[C@@H](C(=O)OC)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1 ZINC000225629507 352009999 /nfs/dbraw/zinc/00/99/99/352009999.db2.gz QLIRGVSTPPGATN-VXGBXAGGSA-N 1 0 268.357 0.882 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CN(C)C(=O)Cc2cc(C)no2)C1 ZINC000223151778 351985809 /nfs/dbraw/zinc/98/58/09/351985809.db2.gz WQCWJAJUOGHMOC-ZDUSSCGKSA-N 1 0 295.383 0.952 50 0 CCAARO CN(CCO)CC(=O)NCc1ccnc2ccccc12 ZINC000223650305 351988598 /nfs/dbraw/zinc/98/85/98/351988598.db2.gz YJUSYSYBKYVPLE-UHFFFAOYSA-N 1 0 273.336 0.775 50 0 CCAARO O=C(c1c[nH]c(=O)cn1)N1CC[NH+](C2CCOCC2)CC1 ZINC000223751664 351989947 /nfs/dbraw/zinc/98/99/47/351989947.db2.gz VQDDLIHEYORJQP-UHFFFAOYSA-N 1 0 292.339 0.119 50 0 CCAARO C[C@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000229219773 352088666 /nfs/dbraw/zinc/08/86/66/352088666.db2.gz XCFDXHXMGGWXBL-CHWSQXEVSA-N 1 0 292.383 0.836 50 0 CCAARO C[C@@H](C1CC1)[N@H+](C[C@@H](O)CN1CCOCC1)C1CC1 ZINC000229430351 352090980 /nfs/dbraw/zinc/09/09/80/352090980.db2.gz WEOWVDHYEFNROC-WFASDCNBSA-N 1 0 268.401 0.942 50 0 CCAARO C[C@@H](C(=O)NCC(F)(F)F)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000229536809 352092334 /nfs/dbraw/zinc/09/23/34/352092334.db2.gz UYPVYSHQABILQK-UWVGGRQHSA-N 1 0 297.321 0.316 50 0 CCAARO CC(=O)NC[C@H]1CN(C(=O)[C@@H]([NH3+])c2ccccc2)CCO1 ZINC000236662095 352203722 /nfs/dbraw/zinc/20/37/22/352203722.db2.gz TXVLJVPANTVLFW-KBPBESRZSA-N 1 0 291.351 0.050 50 0 CCAARO CNC(=O)c1ccc(/C=C/C(=O)N2CC[NH2+][C@@H](C)C2)cc1 ZINC000237174156 352249666 /nfs/dbraw/zinc/24/96/66/352249666.db2.gz FYOQPDYUOPESQK-ZCRIDZFUSA-N 1 0 287.363 0.880 50 0 CCAARO Cc1cc(S(=O)(=O)NC2C[NH2+]C2)c(F)cc1F ZINC000237785934 352282883 /nfs/dbraw/zinc/28/28/83/352282883.db2.gz CJCBJZFIKDYYPN-UHFFFAOYSA-N 1 0 262.281 0.523 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNS(=O)(=O)CC[C@H]1CCCO1 ZINC000240540897 352304935 /nfs/dbraw/zinc/30/49/35/352304935.db2.gz GQAWOHNOYCVNMA-QWHCGFSZSA-N 1 0 290.429 0.959 50 0 CCAARO C[N@@H+]1CC[C@H]2CN(C(=O)CCCn3cccn3)C[C@H]21 ZINC000243902135 352308749 /nfs/dbraw/zinc/30/87/49/352308749.db2.gz BGOXCRPSXFEVNP-QWHCGFSZSA-N 1 0 262.357 0.826 50 0 CCAARO C[C@@H](Cc1cnccn1)N(C)CC(=O)Nc1ccn(C)n1 ZINC000244724364 352311826 /nfs/dbraw/zinc/31/18/26/352311826.db2.gz MSOYNEVHXORDBN-NSHDSACASA-N 1 0 288.355 0.712 50 0 CCAARO CSCc1noc(CN2CCN([C@H]3CC[NH2+]C3)CC2)n1 ZINC000244788107 352312642 /nfs/dbraw/zinc/31/26/42/352312642.db2.gz QJLSJKUARMTQRA-NSHDSACASA-N 1 0 297.428 0.412 50 0 CCAARO O=S(=O)(c1cccnc1)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000247650708 352422679 /nfs/dbraw/zinc/42/26/79/352422679.db2.gz WNRRPVVCAFOOAR-NSHDSACASA-N 1 0 267.354 0.550 50 0 CCAARO CC(=O)N1CCN([C@@H]2CCN(CCC(C)C)C2=O)CC1 ZINC000257185435 352549956 /nfs/dbraw/zinc/54/99/56/352549956.db2.gz JNIOZXAWSANSSM-CQSZACIVSA-N 1 0 281.400 0.798 50 0 CCAARO Cc1cc(C(=O)NC[C@H]2Cn3cccc3CN2C)nn1C ZINC000257185372 352550292 /nfs/dbraw/zinc/55/02/92/352550292.db2.gz WPZYZHPCHQJVPC-ZDUSSCGKSA-N 1 0 287.367 0.774 50 0 CCAARO Cc1cc(C(=O)NC[C@@H]2Cn3cccc3CN2C)nn1C ZINC000257185370 352550400 /nfs/dbraw/zinc/55/04/00/352550400.db2.gz WPZYZHPCHQJVPC-CYBMUJFWSA-N 1 0 287.367 0.774 50 0 CCAARO O=C1O[C@@H](CN2CCC3(C2)OCCO3)CC12CC2 ZINC000252500751 352517419 /nfs/dbraw/zinc/51/74/19/352517419.db2.gz TUYNFOJEHAKTNG-SNVBAGLBSA-N 1 0 253.298 0.531 50 0 CCAARO COc1cc(C)ccc1OCCN1C[C@H](O)[C@@H]([NH+](C)C)C1 ZINC000252496842 352517523 /nfs/dbraw/zinc/51/75/23/352517523.db2.gz PSVBYFUKCDHGOG-KBPBESRZSA-N 1 0 294.395 0.989 50 0 CCAARO O[C@@H]1CN(Cc2ccccn2)CC[C@H]1[NH2+]C1CCOCC1 ZINC000252508644 352518710 /nfs/dbraw/zinc/51/87/10/352518710.db2.gz XQELWYLFLXAXQS-HZPDHXFCSA-N 1 0 291.395 0.785 50 0 CCAARO Cc1cc(S(=O)(=O)N2CCO[C@H]([C@H](C)[NH3+])C2)c(C)o1 ZINC000252585633 352520125 /nfs/dbraw/zinc/52/01/25/352520125.db2.gz JZOXVOLPDPCBLZ-ONGXEEELSA-N 1 0 288.369 0.633 50 0 CCAARO O=C(NCc1csc(=O)[nH]1)[C@@H](C1CC1)[NH+]1CCCC1 ZINC000156691635 188277392 /nfs/dbraw/zinc/27/73/92/188277392.db2.gz MMTOBTAZIRPZBO-LLVKDONJSA-N 1 0 281.381 0.927 50 0 CCAARO O=C(NCCOc1cccc(Cl)c1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000299747469 354044953 /nfs/dbraw/zinc/04/49/53/354044953.db2.gz DCOACMXEFFBNER-CMPLNLGQSA-N 1 0 284.743 0.558 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)C2([NH3+])CCCCC2)CC1=O ZINC000299753163 354046548 /nfs/dbraw/zinc/04/65/48/354046548.db2.gz XCWXBHHOMWJQNK-UTUOFQBUSA-N 1 0 279.384 0.774 50 0 CCAARO O=C([C@@H]1C=CC[NH2+]1)N1CCC(c2nnc3ccccn32)CC1 ZINC000299764741 354048698 /nfs/dbraw/zinc/04/86/98/354048698.db2.gz KKTIPQDJEQEQFO-ZDUSSCGKSA-N 1 0 297.362 0.963 50 0 CCAARO COc1ccc(C)c(NC(=O)N[C@@H]2C[NH2+]CC[C@H]2O)c1 ZINC000299784107 354051596 /nfs/dbraw/zinc/05/15/96/354051596.db2.gz FSBQBOZCOPENDB-CHWSQXEVSA-N 1 0 279.340 0.848 50 0 CCAARO C[NH+]1CCC(OCCCNC(=O)c2cnc[nH]2)CC1 ZINC000299783844 354051786 /nfs/dbraw/zinc/05/17/86/354051786.db2.gz GVWLZAPEIBXETE-UHFFFAOYSA-N 1 0 266.345 0.640 50 0 CCAARO Cc1ccc(F)c(C(=O)N[C@@H]2C[NH2+]C[C@H]2O)c1Cl ZINC000299780149 354051823 /nfs/dbraw/zinc/05/18/23/354051823.db2.gz BPHTZBFLRLENJK-RKDXNWHRSA-N 1 0 272.707 0.850 50 0 CCAARO O[C@@H]1CN(Cc2cscn2)CC[C@H]1[NH2+]C1CCOCC1 ZINC000299794068 354053877 /nfs/dbraw/zinc/05/38/77/354053877.db2.gz JBMBJYFDPVWYHF-ZIAGYGMSSA-N 1 0 297.424 0.847 50 0 CCAARO O=C(NCc1ccc(-c2ncon2)cc1)[C@H]1C[NH2+]CCO1 ZINC000299799804 354054686 /nfs/dbraw/zinc/05/46/86/354054686.db2.gz STGPSMGIVMKGNV-GFCCVEGCSA-N 1 0 288.307 0.341 50 0 CCAARO C[N@H+](CC1CC1)C[C@H]1CCN(C(=O)c2cn[nH]n2)C1 ZINC000329903601 354271043 /nfs/dbraw/zinc/27/10/43/354271043.db2.gz IKLWSRNUZJUDFU-LLVKDONJSA-N 1 0 263.345 0.609 50 0 CCAARO O=C(C[C@H]1CC[NH2+]C1)NCc1cn2ccccc2n1 ZINC000427323555 235358963 /nfs/dbraw/zinc/35/89/63/235358963.db2.gz XZLONOVQMSCBKE-LLVKDONJSA-N 1 0 258.325 0.950 50 0 CCAARO OCc1cn([C@H]2CCC[N@H+](CC[C@H]3CCCO3)C2)nn1 ZINC000328795977 202061184 /nfs/dbraw/zinc/06/11/84/202061184.db2.gz UKAXBDAAEHPZCU-UONOGXRCSA-N 1 0 280.372 0.976 50 0 CCAARO C[C@@H](C(=O)N(C)CC[N@H+](C)C1CC1)[C@@H]1CCC(=O)N1 ZINC000408522113 358110576 /nfs/dbraw/zinc/11/05/76/358110576.db2.gz DBDCHRGINTVUKJ-PWSUYJOCSA-N 1 0 267.373 0.454 50 0 CCAARO Cc1nn[nH]c1C(=O)NC(C)(C)C[NH+]1CCCC1 ZINC000584889808 359229580 /nfs/dbraw/zinc/22/95/80/359229580.db2.gz DNFZFRHJGFVWQI-UHFFFAOYSA-N 1 0 251.334 0.717 50 0 CCAARO CCOCCC(=O)N1CCN([C@H]2C[NH+]3CCC2CC3)CC1 ZINC000584894045 359234168 /nfs/dbraw/zinc/23/41/68/359234168.db2.gz OKVUOJXIQIUPNK-HNNXBMFYSA-N 1 0 295.427 0.651 50 0 CCAARO CSC[C@@H](C)C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1 ZINC000594393480 360290209 /nfs/dbraw/zinc/29/02/09/360290209.db2.gz ONMRCCXDEKBZDL-OUAUKWLOSA-N 1 0 258.387 0.263 50 0 CCAARO C[C@H]([NH3+])CCNC(=O)CCn1cnc2sccc2c1=O ZINC000178695946 189138090 /nfs/dbraw/zinc/13/80/90/189138090.db2.gz TZJSCFQUTPQKRJ-VIFPVBQESA-N 1 0 294.380 0.702 50 0 CCAARO Cc1ccc(C(=O)N(C)[C@@H]2CC[NH2+]C2)cc1S(C)(=O)=O ZINC000179070923 189166214 /nfs/dbraw/zinc/16/62/14/189166214.db2.gz KTOZIBLKDNALKA-GFCCVEGCSA-N 1 0 296.392 0.832 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)CN1CC[C@@H](O)C1)c1ccccc1 ZINC000184580992 189389406 /nfs/dbraw/zinc/38/94/06/189389406.db2.gz MWODVOUYTJBMGJ-HUUCEWRRSA-N 1 0 291.395 0.472 50 0 CCAARO Cn1nccc1CCC(=O)NCC[NH+]1CCCC1 ZINC000184844245 189397226 /nfs/dbraw/zinc/39/72/26/189397226.db2.gz MXKQEWKQNOTQJD-UHFFFAOYSA-N 1 0 250.346 0.565 50 0 CCAARO Cc1ccc(O[C@H](C)CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000276703878 193435235 /nfs/dbraw/zinc/43/52/35/193435235.db2.gz XIYKTCFKMQSTIT-YRGRVCCFSA-N 1 0 278.352 0.601 50 0 CCAARO Cc1cccc(S(=O)(=O)N2C[C@H](O)[C@@H]([NH+](C)C)C2)c1 ZINC000632348861 370999575 /nfs/dbraw/zinc/99/95/75/370999575.db2.gz QMPDSKHNHWMCAW-STQMWFEESA-N 1 0 284.381 0.290 50 0 CCAARO C[C@H]1CN(C(=O)Cc2ccc3c[nH]nc3c2)C[C@H]1[NH3+] ZINC000333304552 205202505 /nfs/dbraw/zinc/20/25/05/205202505.db2.gz QPQAPMJAMHTETN-JOYOIKCWSA-N 1 0 258.325 0.911 50 0 CCAARO COCC[N@@H+]1CC[C@H](NC(=O)NCc2ccoc2)C1 ZINC000265501193 190186359 /nfs/dbraw/zinc/18/63/59/190186359.db2.gz DBLRXDMOCLLYND-LBPRGKRZSA-N 1 0 267.329 0.800 50 0 CCAARO CNC(=O)c1[nH]nc2c1[C@H]([C@H]1CC[C@@H]([NH3+])CC1)CC(=O)N2 ZINC000244633584 256867997 /nfs/dbraw/zinc/86/79/97/256867997.db2.gz GFLJTASFRQZGBP-YIZRAAEISA-N 1 0 291.355 0.713 50 0 CCAARO C[C@H]1CCC[N@H+](Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 ZINC000000533259 388753445 /nfs/dbraw/zinc/75/34/45/388753445.db2.gz HTGALOQGSDZBJO-JTQLQIEISA-N 1 0 291.355 0.123 50 0 CCAARO O=C(C1CC[NH2+]CC1)N1CCN(c2ccccc2)C(=O)C1 ZINC000020235042 388794512 /nfs/dbraw/zinc/79/45/12/388794512.db2.gz RMCZKMYMZHNYDF-UHFFFAOYSA-N 1 0 287.363 0.861 50 0 CCAARO CC[N@@H+]1CCC[C@@](C)(C(=O)NCc2cc(=O)[nH]cn2)C1 ZINC000023310919 388802473 /nfs/dbraw/zinc/80/24/73/388802473.db2.gz GUGIGNPAYVOXKM-CQSZACIVSA-N 1 0 278.356 0.508 50 0 CCAARO c1cc2c(cc1C[NH2+]CCN1CCOCC1)OCCO2 ZINC000023264822 388802845 /nfs/dbraw/zinc/80/28/45/388802845.db2.gz GWDNGHGSZHUCSG-UHFFFAOYSA-N 1 0 278.352 0.880 50 0 CCAARO C[N@@H+]1CCN(Cc2cccc(O)c2)C[C@@H]1CCO ZINC000023372850 388802960 /nfs/dbraw/zinc/80/29/60/388802960.db2.gz WMKIRZSTNDQWKW-ZDUSSCGKSA-N 1 0 250.342 0.891 50 0 CCAARO COc1ccc(C(=O)N2CCO[C@H](C[NH3+])C2)cc1 ZINC000011887222 388776155 /nfs/dbraw/zinc/77/61/55/388776155.db2.gz UJVBUAKZXKNQCO-GFCCVEGCSA-N 1 0 250.298 0.495 50 0 CCAARO CCn1cc(CN(C)C[C@]2(O)CCC[N@H+](C)C2)cn1 ZINC000041123517 388862037 /nfs/dbraw/zinc/86/20/37/388862037.db2.gz FAPOWPQBTVBJFP-AWEZNQCLSA-N 1 0 266.389 0.792 50 0 CCAARO CC(C)n1c(=O)cc(N2CC[NH2+]CC2)n(C(C)C)c1=O ZINC000045796180 388875118 /nfs/dbraw/zinc/87/51/18/388875118.db2.gz PGRBKFZQBCRUEA-UHFFFAOYSA-N 1 0 280.372 0.581 50 0 CCAARO C[C@H]1CCCN(S(=O)(=O)N2CC[NH2+]C[C@@H]2C)C1 ZINC000054371387 388930529 /nfs/dbraw/zinc/93/05/29/388930529.db2.gz OORYSZQYRLEKRE-QWRGUYRKSA-N 1 0 261.391 0.257 50 0 CCAARO CC(C)[C@H](C)NC(=O)C1CCN(CC(N)=O)CC1 ZINC000058429702 388935547 /nfs/dbraw/zinc/93/55/47/388935547.db2.gz VNTXFEPOTLACBC-JTQLQIEISA-N 1 0 255.362 0.344 50 0 CCAARO Cc1ncc2c(c1CNC(=O)c1ccnn1C)CC[NH2+]C2 ZINC000072425514 388963902 /nfs/dbraw/zinc/96/39/02/388963902.db2.gz GOHGLRGJOZTFNR-UHFFFAOYSA-N 1 0 285.351 0.699 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N1CCN(C2=NC[C@H](C)S2)CC1 ZINC000073118169 388973857 /nfs/dbraw/zinc/97/38/57/388973857.db2.gz ZQXCQLMICABQHH-LBPRGKRZSA-N 1 0 298.456 0.962 50 0 CCAARO CCO[C@@H]1CCC[N@H+](CC(=O)NCCCOC)C1 ZINC000096415692 389060484 /nfs/dbraw/zinc/06/04/84/389060484.db2.gz IHLZNAIPMALXLC-GFCCVEGCSA-N 1 0 258.362 0.640 50 0 CCAARO CN1CCO[C@H]2CN(CCC[NH+]3CCCCC3)C[C@@H]21 ZINC000097103404 389067406 /nfs/dbraw/zinc/06/74/06/389067406.db2.gz OAMIZOBROSSKDV-GJZGRUSLSA-N 1 0 267.417 0.877 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]C[C@@H](O)CN1C[C@@H](C)O[C@@H](C)C1 ZINC000106666494 389093549 /nfs/dbraw/zinc/09/35/49/389093549.db2.gz OMFURVZQMZMTDF-APIJFGDWSA-N 1 0 296.415 0.331 50 0 CCAARO C[C@H]([NH3+])[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1 ZINC000111713344 389113755 /nfs/dbraw/zinc/11/37/55/389113755.db2.gz MPWAIPJGAOSGST-QWRGUYRKSA-N 1 0 269.370 0.830 50 0 CCAARO Nc1nc(NCCn2cccn2)cc(C2CC([NH3+])C2)n1 ZINC000220078798 389138717 /nfs/dbraw/zinc/13/87/17/389138717.db2.gz UUHVVUZSAGGREB-UHFFFAOYSA-N 1 0 273.344 0.572 50 0 CCAARO O=C(C[NH2+]C1CC1)N1CCC[C@H](Cn2ccnn2)C1 ZINC000238157425 389199378 /nfs/dbraw/zinc/19/93/78/389199378.db2.gz KDBSCAQMIIQCKK-NSHDSACASA-N 1 0 263.345 0.269 50 0 CCAARO O=C(C[NH2+]C1CC1)N1CCC[C@@H](Cn2ccnn2)C1 ZINC000238157119 389199508 /nfs/dbraw/zinc/19/95/08/389199508.db2.gz KDBSCAQMIIQCKK-LLVKDONJSA-N 1 0 263.345 0.269 50 0 CCAARO CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H]([NH3+])[C@@H]1N ZINC000230096570 389157291 /nfs/dbraw/zinc/15/72/91/389157291.db2.gz AIOJNMKYPYMIQY-GUDWOMEESA-N 1 0 280.324 0.127 50 0 CCAARO Cc1nc(-c2ccc(C(=O)N3CC[C@H]([NH3+])C3)cc2)n[nH]1 ZINC000152450057 389291594 /nfs/dbraw/zinc/29/15/94/389291594.db2.gz UHMJCYWCUNFOMD-LBPRGKRZSA-N 1 0 271.324 0.953 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccc(OCC(N)=O)cc2)C[C@H](C)[NH2+]1 ZINC000153361488 389298696 /nfs/dbraw/zinc/29/86/96/389298696.db2.gz KIJXXLSOJGCDRJ-PHIMTYICSA-N 1 0 291.351 0.373 50 0 CCAARO C[NH2+]Cc1nnc(SCCCn2cccn2)n1C ZINC000426380179 389663761 /nfs/dbraw/zinc/66/37/61/389663761.db2.gz WKJVFJLGUYENIY-UHFFFAOYSA-N 1 0 266.374 0.913 50 0 CCAARO CCNC(=O)[C@H](C)Sc1nnc(C[NH2+]C)n1C ZINC000426387900 389664569 /nfs/dbraw/zinc/66/45/69/389664569.db2.gz QANSGCRLMZOCRU-ZETCQYMHSA-N 1 0 257.363 0.151 50 0 CCAARO CC(C)C(=O)N1CCn2nc(C[NH2+][C@@H]3CCOC3)cc2C1 ZINC000426382899 389664722 /nfs/dbraw/zinc/66/47/22/389664722.db2.gz JVCBQRQBIDPGFL-GFCCVEGCSA-N 1 0 292.383 0.760 50 0 CCAARO CCOC(=O)N1CCC(N[C@H]2C[NH2+]C[C@@H]2OC)CC1 ZINC000426412719 389665570 /nfs/dbraw/zinc/66/55/70/389665570.db2.gz OKANOMUTSZUECO-RYUDHWBXSA-N 1 0 271.361 0.184 50 0 CCAARO Cc1ccc(-c2n[nH]cc2CN2C[C@@H]([NH3+])[C@H](O)C2)cc1 ZINC000426431832 389666154 /nfs/dbraw/zinc/66/61/54/389666154.db2.gz LDYVWFPIFFYOCU-ZIAGYGMSSA-N 1 0 272.352 0.889 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)CCc1cn[nH]c1 ZINC000426441916 389667406 /nfs/dbraw/zinc/66/74/06/389667406.db2.gz OFMBOPWVXQWMSD-STQMWFEESA-N 1 0 280.372 0.566 50 0 CCAARO CC[N@@H+]1CCC[C@@H](C(=O)NCCn2ccnn2)C1 ZINC000426517564 389670827 /nfs/dbraw/zinc/67/08/27/389670827.db2.gz JYYPRFQXRUGRSU-LLVKDONJSA-N 1 0 251.334 0.126 50 0 CCAARO CC(C)n1cnnc1CN(C)C(=O)[C@H](C)[NH+](C)C ZINC000426509998 389671195 /nfs/dbraw/zinc/67/11/95/389671195.db2.gz GERGFQWRIBOBLE-JTQLQIEISA-N 1 0 253.350 0.768 50 0 CCAARO C[NH+](C)C[C@]1(CO)CCCN(C(=O)c2cncc(F)c2)C1 ZINC000426612837 389674333 /nfs/dbraw/zinc/67/43/33/389674333.db2.gz LAPGVNRVYVWURQ-OAHLLOKOSA-N 1 0 295.358 0.997 50 0 CCAARO Cc1ccc(C(=O)NCCc2cn[nH]n2)cc1OCC[NH3+] ZINC000426712161 389677518 /nfs/dbraw/zinc/67/75/18/389677518.db2.gz OLWPCVXGUVVUPS-UHFFFAOYSA-N 1 0 289.339 0.423 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CCC(=O)NCc1nc(C(N)=O)no1 ZINC000095386648 184963124 /nfs/dbraw/zinc/96/31/24/184963124.db2.gz CQWWGEYCFLLGTG-VIFPVBQESA-N 1 0 295.343 0.049 50 0 CCAARO CC(C)(C)n1cc(C[N@@H+]2CCC[C@](O)(CC(N)=O)C2)cn1 ZINC000643745392 390524770 /nfs/dbraw/zinc/52/47/70/390524770.db2.gz DPSWPDJHJNVMCX-HNNXBMFYSA-N 1 0 294.399 0.840 50 0 CCAARO C[NH2+]C[C@@H]1CCN(C(=O)c2ccc3c(c2)[nH]c(=O)n3C)C1 ZINC000521394626 390604436 /nfs/dbraw/zinc/60/44/36/390604436.db2.gz QJWAHRMQEGAKLC-JTQLQIEISA-N 1 0 288.351 0.960 50 0 CCAARO C[NH+](C)CCNS(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000004751433 170011936 /nfs/dbraw/zinc/01/19/36/170011936.db2.gz PGGMUKOQMCQWRW-UHFFFAOYSA-N 1 0 286.353 0.298 50 0 CCAARO NC(=O)c1ccc[n+](Cc2cc(=O)n3ccsc3n2)c1 ZINC000007717148 170299047 /nfs/dbraw/zinc/29/90/47/170299047.db2.gz PFHZVEGPCVDEBG-UHFFFAOYSA-O 1 0 287.324 0.191 50 0 CCAARO CC(=O)N1CCC([NH2+][C@@H]2CCCCNC2=O)CC1 ZINC000008553376 170339913 /nfs/dbraw/zinc/33/99/13/170339913.db2.gz IXLTVIADRKWHNE-GFCCVEGCSA-N 1 0 253.346 0.256 50 0 CCAARO CNC(=O)C(=O)NC[C@H](c1ccsc1)[NH+]1CCCC1 ZINC000008864305 170357796 /nfs/dbraw/zinc/35/77/96/170357796.db2.gz YKVDVWLGLKCQBY-LLVKDONJSA-N 1 0 281.381 0.747 50 0 CCAARO C[NH+](C)CCNS(=O)(=O)Cc1ccc(F)cc1 ZINC000010111707 170397825 /nfs/dbraw/zinc/39/78/25/170397825.db2.gz DHLBIERLBMEVBB-UHFFFAOYSA-N 1 0 260.334 0.807 50 0 CCAARO C[NH+](C)C1CCN(c2cc([C@H]3CCOC3)nc(N)n2)CC1 ZINC000426727456 411819280 /nfs/dbraw/zinc/81/92/80/411819280.db2.gz KTMPGDOVFUESEA-NSHDSACASA-N 1 0 291.399 1.093 50 0 CCAARO C[C@@H](CCC(=O)NCc1nnc(N)s1)[NH+]1CCCC1 ZINC000426545444 411820046 /nfs/dbraw/zinc/82/00/46/411820046.db2.gz ZHFGJQIUWMAUIO-VIFPVBQESA-N 1 0 283.401 1.001 50 0 CCAARO C[NH+](C)C1(CNC(=O)Nc2ccc(C3CC3)nn2)CC1 ZINC000583650965 411832200 /nfs/dbraw/zinc/83/22/00/411832200.db2.gz DHYKIKMNMDJYJV-UHFFFAOYSA-N 1 0 275.356 1.570 50 0 CCAARO c1cc(C[NH2+]CCN2CCOCC2)cc2c1OCO2 ZINC000020493993 171226792 /nfs/dbraw/zinc/22/67/92/171226792.db2.gz BBTDPYRNQBCTGF-UHFFFAOYSA-N 1 0 264.325 0.837 50 0 CCAARO C[NH+](C)CCn1c(=O)c2ccc[nH]c-2nc1=S ZINC000020618221 171268067 /nfs/dbraw/zinc/26/80/67/171268067.db2.gz RRWODJXTYUXFPQ-UHFFFAOYSA-N 1 0 250.327 0.642 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)c2nccnc2N)C1 ZINC000022693764 171396463 /nfs/dbraw/zinc/39/64/63/171396463.db2.gz UWFHCZADDCOYRR-LLVKDONJSA-N 1 0 293.371 0.145 50 0 CCAARO CN(Cc1ccco1)C(=O)[C@@H]([NH3+])CCS(C)(=O)=O ZINC000035702090 172369432 /nfs/dbraw/zinc/36/94/32/172369432.db2.gz DVRTXYOECSZCIB-JTQLQIEISA-N 1 0 274.342 0.000 50 0 CCAARO O[C@@H](COc1ccccc1)C[NH+]1CCC(O)CC1 ZINC000040459077 174269194 /nfs/dbraw/zinc/26/91/94/174269194.db2.gz NRULFSJWDKWYNO-CYBMUJFWSA-N 1 0 251.326 0.883 50 0 CCAARO Nc1nc(Cl)cc(NC[C@@H](O)C[NH+]2CCCCC2)n1 ZINC000040555480 174331031 /nfs/dbraw/zinc/33/10/31/174331031.db2.gz MSQCLPCGZQPDOE-SECBINFHSA-N 1 0 285.779 0.971 50 0 CCAARO COc1ccccc1CN(C)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000043799644 175106558 /nfs/dbraw/zinc/10/65/58/175106558.db2.gz SRGHTGFFKULAIA-ZDUSSCGKSA-N 1 0 264.325 0.642 50 0 CCAARO CCOC(=O)[C@]1(C)[C@H](N(C)C)C(C)(C)S1(=O)=O ZINC000045028140 175293291 /nfs/dbraw/zinc/29/32/91/175293291.db2.gz HRHZNGNCDIBWTD-KCJUWKMLSA-N 1 0 263.359 0.445 50 0 CCAARO C[NH+](C)CCN1CCN(C(=O)c2ccco2)CC1 ZINC000052872530 175539992 /nfs/dbraw/zinc/53/99/92/175539992.db2.gz SHGKOFCLXICPDY-UHFFFAOYSA-N 1 0 251.330 0.599 50 0 CCAARO Cc1n[nH]c(C)c1CN1C[C@@H]([NH3+])C[C@H]1C(=O)NC(C)C ZINC000067819209 175794740 /nfs/dbraw/zinc/79/47/40/175794740.db2.gz IUPSRAWRGYNXJE-AAEUAGOBSA-N 1 0 279.388 0.453 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)CC[C@@H]2CCCCO2)CCO1 ZINC000069383579 175825930 /nfs/dbraw/zinc/82/59/30/175825930.db2.gz JCLRKXCBYMZIHL-NWDGAFQWSA-N 1 0 256.346 0.522 50 0 CCAARO CCCNC(=O)CNC(=O)[C@H]1CC12CC[NH2+]CC2 ZINC000070252417 175884488 /nfs/dbraw/zinc/88/44/88/175884488.db2.gz AZAVAORVZMYTFQ-SNVBAGLBSA-N 1 0 253.346 0.019 50 0 CCAARO CNS(=O)(=O)c1ccc(CN2CC[C@H](C[NH3+])C2)cc1 ZINC000071746763 176259022 /nfs/dbraw/zinc/25/90/22/176259022.db2.gz BRZQISBQRQIZPI-GFCCVEGCSA-N 1 0 283.397 0.375 50 0 CCAARO O=C(C[NH2+]CCn1cccn1)N1CCO[C@H]2CCCC[C@H]21 ZINC000071879177 176287305 /nfs/dbraw/zinc/28/73/05/176287305.db2.gz YZHLGKKAEKAZNX-KGLIPLIRSA-N 1 0 292.383 0.643 50 0 CCAARO O=C(CN1CCC[C@H]([NH+]2CCCC2)C1)NC[C@@H]1CCCO1 ZINC000071952618 176303839 /nfs/dbraw/zinc/30/38/39/176303839.db2.gz BIUBMAKKWXACDL-GJZGRUSLSA-N 1 0 295.427 0.842 50 0 CCAARO COCCN(Cc1nccs1)C(=O)C[C@@H]1COCC[NH2+]1 ZINC000072145720 176325195 /nfs/dbraw/zinc/32/51/95/176325195.db2.gz NFCNFHBVHWZJDG-LLVKDONJSA-N 1 0 299.396 0.497 50 0 CCAARO CSc1nccc(NC[C@H]2C[NH2+]CCOC2)n1 ZINC000072163760 176330459 /nfs/dbraw/zinc/33/04/59/176330459.db2.gz UUUFHWRZDLYZJZ-SECBINFHSA-N 1 0 254.359 0.846 50 0 CCAARO C[NH+](C)C[C@]1(O)CCCN(C(=O)Cc2cccnc2)C1 ZINC000072168052 176331887 /nfs/dbraw/zinc/33/18/87/176331887.db2.gz WXSHRMAFSXCUSF-OAHLLOKOSA-N 1 0 277.368 0.539 50 0 CCAARO Cc1ccc2c(c1)c(CNC(=O)[C@@H]1C[NH2+]CCO1)nn2C ZINC000072169978 176332113 /nfs/dbraw/zinc/33/21/13/176332113.db2.gz JZNQZLPLTBQLNM-AWEZNQCLSA-N 1 0 288.351 0.486 50 0 CCAARO CN(C[C@@H]1CCCO1)c1nc(N)nc2c1CC[NH2+]CC2 ZINC000072477098 176406897 /nfs/dbraw/zinc/40/68/97/176406897.db2.gz SVIXUTQDYVXAFE-JTQLQIEISA-N 1 0 277.372 0.362 50 0 CCAARO O[C@@]1(CNCc2cnn(Cc3ccccc3)c2)CC[NH2+]C1 ZINC000077376588 177260859 /nfs/dbraw/zinc/26/08/59/177260859.db2.gz SUBWHNWCHPBURO-INIZCTEOSA-N 1 0 286.379 0.745 50 0 CCAARO CNc1nc(C(=O)N2C[C@@H]3CC[N@H+](C)[C@@H]3C2)cs1 ZINC000077407368 177264057 /nfs/dbraw/zinc/26/40/57/177264057.db2.gz IOFGQJKZJLONAD-WCBMZHEXSA-N 1 0 266.370 0.961 50 0 CCAARO Cc1c(C(=O)N2C[C@@H]3CC[N@@H+](C)[C@@H]3C2)cnc2ccnn21 ZINC000077471506 177272639 /nfs/dbraw/zinc/27/26/39/177272639.db2.gz RXIIKJJDLBYDRF-WCQYABFASA-N 1 0 285.351 0.814 50 0 CCAARO Cc1cc(NC(=O)CN2CCC[C@H]([NH+](C)C)C2)n(C)n1 ZINC000078642912 177365097 /nfs/dbraw/zinc/36/50/97/177365097.db2.gz ZCDBPNYWKLUNAR-LBPRGKRZSA-N 1 0 279.388 0.693 50 0 CCAARO CCOc1cnc(C(=O)N2CC[C@@H]([NH+](C)C)C2)cn1 ZINC000189111446 544789429 /nfs/dbraw/zinc/78/94/29/544789429.db2.gz JPAGMSJSNDHFKC-SNVBAGLBSA-N 1 0 264.329 0.651 50 0 CCAARO Cn1nc(-c2cccc3c2O[C@H](C[NH3+])C3)ccc1=O ZINC000067885789 274900712 /nfs/dbraw/zinc/90/07/12/274900712.db2.gz JKLWRMWKJHHLBX-JTQLQIEISA-N 1 0 257.293 0.710 50 0 CCAARO O[C@H]1CCC[N@@H+](C2CCN(c3ncccn3)CC2)C1 ZINC000032558409 275058598 /nfs/dbraw/zinc/05/85/98/275058598.db2.gz KHKPFVPDZLAANS-ZDUSSCGKSA-N 1 0 262.357 0.902 50 0 CCAARO CC(C)(C)CN1CCC[C@@](O)(C[NH+]2CCC(O)CC2)C1=O ZINC000012386876 277143861 /nfs/dbraw/zinc/14/38/61/277143861.db2.gz FCFFRKQLPVOMEZ-MRXNPFEDSA-N 1 0 298.427 0.843 50 0 CCAARO C[N@@H+]1CC[C@H](C(=O)N2CCCN(c3cccnn3)CC2)C1 ZINC000075603322 277161346 /nfs/dbraw/zinc/16/13/46/277161346.db2.gz KKYPBIMOPSQNGW-ZDUSSCGKSA-N 1 0 289.383 0.467 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2C[NH2+]CCO2)[C@@H](c2ccccc2)CO1 ZINC000187899015 288003316 /nfs/dbraw/zinc/00/33/16/288003316.db2.gz HPNMHUNNXMMLIU-BPLDGKMQSA-N 1 0 290.363 0.963 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCC[C@H]2C[NH3+])[C@@H](C)CO1 ZINC000299739971 297058573 /nfs/dbraw/zinc/05/85/73/297058573.db2.gz UHAIKCPORAGJJW-WHOHXGKFSA-N 1 0 291.417 0.057 50 0 CCAARO [NH3+]Cc1ccc(CN2CCS(=O)(=O)CC2)cc1 ZINC000036160042 295278322 /nfs/dbraw/zinc/27/83/22/295278322.db2.gz YFENUJFKDSHLRO-UHFFFAOYSA-N 1 0 254.355 0.376 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC[C@H]1[C@@H](C)[NH3+] ZINC000063194099 302483840 /nfs/dbraw/zinc/48/38/40/302483840.db2.gz RVFDATHDVBZPCE-KCJUWKMLSA-N 1 0 286.401 0.917 50 0 CCAARO Cn1cncc1CN1CCCC[C@@H]1CNC(=O)CC[NH3+] ZINC000261941829 303027207 /nfs/dbraw/zinc/02/72/07/303027207.db2.gz DUCGYUZPRWQLTA-GFCCVEGCSA-N 1 0 279.388 0.240 50 0 CCAARO C[C@@H](CCNc1ncnc2nc[nH]c21)[NH+]1CCN(C)CC1 ZINC000534577218 328310517 /nfs/dbraw/zinc/31/05/17/328310517.db2.gz ANTNONWVNABNIA-NSHDSACASA-N 1 0 289.387 0.742 50 0 CCAARO C[C@@H](C(=O)NCCn1ccnn1)[NH+]1CCCCCC1 ZINC000534584134 328310920 /nfs/dbraw/zinc/31/09/20/328310920.db2.gz UVQJPPQTOAWIMV-LBPRGKRZSA-N 1 0 265.361 0.659 50 0 CCAARO C[NH+](C)C[C@@H](O)CNC(=O)c1cccc2c1CCC2=O ZINC000534581889 328312008 /nfs/dbraw/zinc/31/20/08/328312008.db2.gz YZXLMXKAHHDAQZ-JTQLQIEISA-N 1 0 276.336 0.468 50 0 CCAARO O=C(N[C@@H]1C[NH2+]C[C@H]1O)c1cccc(-c2cn[nH]c2)c1 ZINC000534584548 328314847 /nfs/dbraw/zinc/31/48/47/328314847.db2.gz XJGXJDHOKLIDOV-CHWSQXEVSA-N 1 0 272.308 0.139 50 0 CCAARO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCCC1)C1CCOCC1 ZINC000534592241 328318712 /nfs/dbraw/zinc/31/87/12/328318712.db2.gz PWOJYMHVFWFPRE-KBPBESRZSA-N 1 0 282.384 0.783 50 0 CCAARO Cn1c(C[NH3+])nnc1Sc1ccnc(CO)c1 ZINC000534632454 328331978 /nfs/dbraw/zinc/33/19/78/328331978.db2.gz DDYBKBUBOXCZPQ-UHFFFAOYSA-N 1 0 251.315 0.312 50 0 CCAARO CCOC(=O)N1CCC(NC(=O)[C@H]2C=CC[NH2+]2)CC1 ZINC000534638460 328334860 /nfs/dbraw/zinc/33/48/60/328334860.db2.gz WIIWPZRJQOPGDG-LLVKDONJSA-N 1 0 267.329 0.252 50 0 CCAARO CC(=O)N1CCN(C(=O)[C@@H]2CCC[NH2+]CC2)CC1 ZINC000534661621 328349543 /nfs/dbraw/zinc/34/95/43/328349543.db2.gz ICHRPPGJSGGPAG-GFCCVEGCSA-N 1 0 253.346 0.067 50 0 CCAARO Cc1cc(C)cc(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@H]2O)c1 ZINC000534675238 328347761 /nfs/dbraw/zinc/34/77/61/328347761.db2.gz SRQJUTUNADMEDR-CHWSQXEVSA-N 1 0 284.381 0.305 50 0 CCAARO CN1CCN(CC(=O)NCC[C@@H]2CCCC[NH2+]2)C1=O ZINC000534673844 328348965 /nfs/dbraw/zinc/34/89/65/328348965.db2.gz TWQHEJPJKUCCEA-NSHDSACASA-N 1 0 268.361 0.002 50 0 CCAARO C[NH+](C)[C@H]1CN(C(=O)c2ccc(Cl)cn2)C[C@@H]1O ZINC000577624413 335381176 /nfs/dbraw/zinc/38/11/76/335381176.db2.gz KKFCJMUUPLCXRP-QWRGUYRKSA-N 1 0 269.732 0.482 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2ccc(N(C)C)nn2)C1 ZINC000151039404 522495678 /nfs/dbraw/zinc/49/56/78/522495678.db2.gz JOQKVNOTYGXAKP-JTQLQIEISA-N 1 0 263.345 0.367 50 0 CCAARO C[C@H]([NH3+])C(=O)N1CCC[C@@H](Cc2nccn2C)C1 ZINC000157534740 524817504 /nfs/dbraw/zinc/81/75/04/524817504.db2.gz DWEJJUOJGUACOD-QWRGUYRKSA-N 1 0 250.346 0.548 50 0 CCAARO O=C(C[C@H]1CCOC1)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000364814274 527172457 /nfs/dbraw/zinc/17/24/57/527172457.db2.gz CFRFKXUKTMVCOM-OAHLLOKOSA-N 1 0 296.411 0.984 50 0 CCAARO CC(C)c1nc(CCNC(=O)[C@@H](C)[NH+](C)C)no1 ZINC000426667499 528272524 /nfs/dbraw/zinc/27/25/24/528272524.db2.gz ONGMRLACLDBNKM-SECBINFHSA-N 1 0 254.334 0.802 50 0 CCAARO O=C(c1ccoc1)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000670445475 545235633 /nfs/dbraw/zinc/23/56/33/545235633.db2.gz MTALWTOJXYBLCN-RYUDHWBXSA-N 1 0 250.298 0.561 50 0 CCAARO CN(C)C(=O)[C@@H]1CN(c2ncnc3[nH]ccc32)CCO1 ZINC000670430021 545234495 /nfs/dbraw/zinc/23/44/95/545234495.db2.gz YHKVYMUFOTYOQW-JTQLQIEISA-N 1 0 275.312 0.251 50 0 CCAARO CC(C)O[C@H]1C[N@H+](CCN2CCCC2=O)C[C@@H]1O ZINC000670440564 545235018 /nfs/dbraw/zinc/23/50/18/545235018.db2.gz IAUWKANYEIEVAN-RYUDHWBXSA-N 1 0 256.346 0.079 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)c2cncn2C)C1 ZINC000670444578 545235468 /nfs/dbraw/zinc/23/54/68/545235468.db2.gz IXZBORZJCVWCLC-LLVKDONJSA-N 1 0 266.345 0.118 50 0 CCAARO O[C@@]1(c2ccccc2)CC[N@H+](CCn2cnnc2)C1 ZINC000670448706 545235863 /nfs/dbraw/zinc/23/58/63/545235863.db2.gz APMCBPZCEBXIOH-AWEZNQCLSA-N 1 0 258.325 0.872 50 0 CCAARO Cn1c(CO)nnc1C1CC[NH+](CC[C@@H]2CCOC2)CC1 ZINC000670452337 545236231 /nfs/dbraw/zinc/23/62/31/545236231.db2.gz UIVKAOWSUPLSCS-GFCCVEGCSA-N 1 0 294.399 0.913 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)Cc2ccncc2)C1 ZINC000670457706 545236425 /nfs/dbraw/zinc/23/64/25/545236425.db2.gz MOKUTFQDFPUTOW-CQSZACIVSA-N 1 0 277.368 0.709 50 0 CCAARO C[NH+](C)C[C@@H]1COCCN(C(=O)CCN2CCCC2=O)C1 ZINC000670468974 545237128 /nfs/dbraw/zinc/23/71/28/545237128.db2.gz DFZNFMBJHVPAQV-ZDUSSCGKSA-N 1 0 297.399 0.036 50 0 CCAARO CCCc1cc(CNC(=O)CN2CCC[N@H+](C)CC2)on1 ZINC000220567441 528599204 /nfs/dbraw/zinc/59/92/04/528599204.db2.gz SGKIXONFGMKSQP-UHFFFAOYSA-N 1 0 294.399 0.881 50 0 CCAARO [NH3+][C@@H]1CC[C@H]([C@H]2CC[C@H](C(F)(F)F)NC2)NC1 ZINC000757214575 581689030 /nfs/dbraw/zinc/68/90/30/581689030.db2.gz MPTXXDGECNEHEO-SGIHWFKDSA-N 1 0 251.296 0.996 50 0 CCAARO CCCCNC(=O)[C@H](C)[N@@H+]1CC[C@@](O)(Cn2ccnn2)C1 ZINC000585081586 581888757 /nfs/dbraw/zinc/88/87/57/581888757.db2.gz SWEIXEUKSCLNTN-JSGCOSHPSA-N 1 0 295.387 0.020 50 0 CCAARO CC(C)C[C@@H]1NC(=O)[C@H](CCCC[NH+](C)C)NC1=O ZINC000952973814 614208120 /nfs/dbraw/zinc/20/81/20/614208120.db2.gz YPTMRPYBHPRCHI-RYUDHWBXSA-N 1 0 269.389 0.748 50 0 CCAARO CC[C@@H](O)CN1CCN(C(=O)[C@@]2(C)CCC[NH2+]C2)CC1 ZINC000888096418 615540786 /nfs/dbraw/zinc/54/07/86/615540786.db2.gz UTLSGZHYRWTZIA-HIFRSBDPSA-N 1 0 283.416 0.291 50 0 CCAARO CC[C@H](O)CN1CCN(C(=O)C2([NH3+])CCCCC2)CC1 ZINC000888096129 615827458 /nfs/dbraw/zinc/82/74/58/615827458.db2.gz LMAAFFXOMACIJI-ZDUSSCGKSA-N 1 0 283.416 0.563 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](C(=O)NCCc2cc[nH]n2)C1 ZINC000299758902 625660906 /nfs/dbraw/zinc/66/09/06/625660906.db2.gz LODKMOHASZIMBV-GFCCVEGCSA-N 1 0 280.372 0.427 50 0 CCAARO C[C@@H](c1ccon1)N(C)C(=O)[C@H]1CCC[N@H+](CC(N)=O)C1 ZINC000952964296 649613379 /nfs/dbraw/zinc/61/33/79/649613379.db2.gz PDCJEIQGSZOQMR-QWRGUYRKSA-N 1 0 294.355 0.391 50 0 CCAARO O=C(C[NH+]1CCCCCC1)N1CCN2C(=O)OC[C@@H]2C1 ZINC000952980977 649614237 /nfs/dbraw/zinc/61/42/37/649614237.db2.gz SFCGFNSNCGYEFV-LBPRGKRZSA-N 1 0 281.356 0.525 50 0 CCAARO O=c1cc(C[N@@H+]2CCC[C@]3(CCOC3)C2)[nH]c(=O)[nH]1 ZINC000095360682 649755905 /nfs/dbraw/zinc/75/59/05/649755905.db2.gz VLHSPEXSTZSJCH-ZDUSSCGKSA-N 1 0 265.313 0.066 50 0 CCAARO Cc1ccc(NCC[N@@H+]2CCC[C@H](CO)C2)nn1 ZINC000032576405 816358730 /nfs/dbraw/zinc/35/87/30/816358730.db2.gz KOWSPYSJMBUBLY-LBPRGKRZSA-N 1 0 250.346 0.901 50 0 CCAARO CCC[C@@H](CNS(=O)(=O)N1CCCC1)[NH+](C)C ZINC000822790906 821496324 /nfs/dbraw/zinc/49/63/24/821496324.db2.gz RVBZNZCFDUTJLO-NSHDSACASA-N 1 0 263.407 0.647 50 0 CCAARO C[C@@H](NS(=O)(=O)N1CCN(C)CC1)c1cccnc1 ZINC000823791244 821541661 /nfs/dbraw/zinc/54/16/61/821541661.db2.gz JASXVJZJJMJDPP-LLVKDONJSA-N 1 0 284.385 0.224 50 0 CCAARO CCS(=O)(=O)NC[C@@H](C)[NH2+]CC1(COC)CCC1 ZINC000824346826 821627978 /nfs/dbraw/zinc/62/79/78/821627978.db2.gz GDBUAGFLCXVAPE-LLVKDONJSA-N 1 0 278.418 0.721 50 0 CCAARO COCC[C@@H]1CN(CCCS(=O)(=O)N(C)C)CCO1 ZINC000824384097 821629029 /nfs/dbraw/zinc/62/90/29/821629029.db2.gz DOOBLNKZBFIDGK-GFCCVEGCSA-N 1 0 294.417 0.005 50 0 CCAARO Nc1cc(=O)[nH]c(CCNC(=O)C[NH+]2CCCCCC2)n1 ZINC000827832253 821698549 /nfs/dbraw/zinc/69/85/49/821698549.db2.gz FEBLQAJGNFBINS-UHFFFAOYSA-N 1 0 293.371 0.299 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@H]1CO)[C@H]1CC[C@@H](O)CC1 ZINC000828710836 821810515 /nfs/dbraw/zinc/81/05/15/821810515.db2.gz MASPJPYDPUWXHH-SOUVJXGZSA-N 1 0 298.427 0.891 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@@H]1CO)C1CC(=O)C1 ZINC000828710961 821811187 /nfs/dbraw/zinc/81/11/87/821811187.db2.gz RUKCXXCSXSKTML-GFCCVEGCSA-N 1 0 268.357 0.319 50 0 CCAARO Nc1ccc(O)cc1C(=O)NCC[N@@H+]1CCCC[C@H]1CO ZINC000828710830 821811294 /nfs/dbraw/zinc/81/12/94/821811294.db2.gz LEQJNMHUJONHNM-NSHDSACASA-N 1 0 293.367 0.551 50 0 CCAARO C[C@@H]1[C@@H]([NH+](C)C)CCN1Cc1nnnn1C(C)(C)C ZINC000585116307 839605640 /nfs/dbraw/zinc/60/56/40/839605640.db2.gz PYRDJNYYBVYUSO-MNOVXSKESA-N 1 0 266.393 0.953 50 0 CCAARO Cn1nccc1S(=O)(=O)N[C@H]1C[C@H]([NH+](C)C)C1(C)C ZINC000585139407 839621230 /nfs/dbraw/zinc/62/12/30/839621230.db2.gz WDTLOODFAKFBRK-UWVGGRQHSA-N 1 0 286.401 0.427 50 0 CCAARO C[N@@H+]1CCCCC[C@@H]1C(=O)N1CCC2(CNC(=O)C2)CC1 ZINC000952874006 841579567 /nfs/dbraw/zinc/57/95/67/841579567.db2.gz SQFHYWWSFYUFMV-CYBMUJFWSA-N 1 0 293.411 0.990 50 0 CCAARO CC(C)c1nc2c(n1C)CCN(C[C@]1(O)CC[NH2+]C1)C2 ZINC000952876952 841581881 /nfs/dbraw/zinc/58/18/81/841581881.db2.gz IXZHUTXKUDMGFT-HNNXBMFYSA-N 1 0 278.400 0.626 50 0 CCAARO CCn1nnc(C)c1C[N@@H+]1CCC[C@H](Cc2nn[nH]n2)C1 ZINC000952881331 841586130 /nfs/dbraw/zinc/58/61/30/841586130.db2.gz GTRKWQIGQZCPFB-LLVKDONJSA-N 1 0 290.375 0.574 50 0 CCAARO Cc1cc(C[N@@H+]2CCc3nc(C)n(C)c(=O)c3CC2)[nH]n1 ZINC000065526480 848207103 /nfs/dbraw/zinc/20/71/03/848207103.db2.gz COQLSEDKYRGKGO-UHFFFAOYSA-N 1 0 287.367 0.721 50 0 CCAARO C[N@@H+]1CCC2(C1)CCN(c1ncc(C#N)c(N)n1)CC2 ZINC000065529894 848241522 /nfs/dbraw/zinc/24/15/22/848241522.db2.gz YIGGOQYQXDDXIZ-UHFFFAOYSA-N 1 0 272.356 0.853 50 0 CCAARO C[NH+](C)CCN(Cc1ccccn1)c1ccc2nnnn2n1 ZINC000096483071 230380696 /nfs/dbraw/zinc/38/06/96/230380696.db2.gz OZOYTWKTAAWMPU-UHFFFAOYSA-N 1 0 298.354 0.483 50 0 CCAARO Cc1ccc(F)cc1C(=O)NC[C@@]1(O)CC[NH2+]C1 ZINC000097910595 230387626 /nfs/dbraw/zinc/38/76/26/230387626.db2.gz XJKOOQUMDMGPPZ-CYBMUJFWSA-N 1 0 252.289 0.588 50 0 CCAARO CCOC(=O)CC1([NH3+])CN(C(=O)OC(C)(C)C)C1 ZINC000095627020 185016165 /nfs/dbraw/zinc/01/61/65/185016165.db2.gz XPXLMLCRLYNVBC-UHFFFAOYSA-N 1 0 258.318 0.888 50 0 CCAARO C[N@@H+]1CCCCC[C@H]1C(=O)NCCCn1cnnc1 ZINC000095390485 349607331 /nfs/dbraw/zinc/60/73/31/349607331.db2.gz KZUZLRKPEXVMMT-LBPRGKRZSA-N 1 0 265.361 0.659 50 0 CCAARO C[C@H](C1CCN(c2nccc(N)n2)CC1)[NH+]1CCOCC1 ZINC000095382056 349604900 /nfs/dbraw/zinc/60/49/00/349604900.db2.gz FQZUNPIWSHIGQZ-GFCCVEGCSA-N 1 0 291.399 0.996 50 0 CCAARO C[NH+]1CCN(c2ccc(S(N)(=O)=O)cc2)CC1 ZINC000095495741 349614347 /nfs/dbraw/zinc/61/43/47/349614347.db2.gz RWSZJGODBWDBGN-UHFFFAOYSA-N 1 0 255.343 0.086 50 0 CCAARO COc1ccnc(N2CCN([C@H]3C[N@H+](C)C[C@H]3C)CC2)n1 ZINC000097033833 349624430 /nfs/dbraw/zinc/62/44/30/349624430.db2.gz AWFVNQWEHNYLOI-OLZOCXBDSA-N 1 0 291.399 0.557 50 0 CCAARO Cn1c(CCNC(=O)C[NH+](C)C)nc2c1cccc2F ZINC000097101889 349627921 /nfs/dbraw/zinc/62/79/21/349627921.db2.gz LYTKWXLHNKJOMF-UHFFFAOYSA-N 1 0 278.331 0.933 50 0 CCAARO CCS(=O)(=O)NCC[NH2+][C@H](C)[C@@H]1CCCO1 ZINC000097108734 349628786 /nfs/dbraw/zinc/62/87/86/349628786.db2.gz VDTRFPUJQLGLGA-ZJUUUORDSA-N 1 0 250.364 0.083 50 0 CCAARO CC[N@H+](CC(=O)NCc1ccc2[nH]c(=O)[nH]c2c1)C1CC1 ZINC000097372723 349638596 /nfs/dbraw/zinc/63/85/96/349638596.db2.gz JGQLGVPHLTVSHE-UHFFFAOYSA-N 1 0 288.351 0.957 50 0 CCAARO COCCC[N@@H+]1CC[C@H](CNC(=O)c2cc(C)nn2C)C1 ZINC000097425390 349640926 /nfs/dbraw/zinc/64/09/26/349640926.db2.gz JYGRWLJBOVCAEW-CYBMUJFWSA-N 1 0 294.399 0.817 50 0 CCAARO COc1ccc2nc(C(=O)NCC[NH+]3CCCC3)cn2n1 ZINC000097938775 349648912 /nfs/dbraw/zinc/64/89/12/349648912.db2.gz VHBFKSNBZJTNOW-UHFFFAOYSA-N 1 0 289.339 0.564 50 0 CCAARO O=C(NC[C@@H]1CCC[NH2+]C1)c1ccn2cnnc2c1 ZINC000097527170 349643413 /nfs/dbraw/zinc/64/34/13/349643413.db2.gz ULAHFLXQJKKGGU-SNVBAGLBSA-N 1 0 259.313 0.459 50 0 CCAARO CNc1ncc(C(=O)NCC[C@H]2CCC[N@@H+]2C)cn1 ZINC000097527413 349643705 /nfs/dbraw/zinc/64/37/05/349643705.db2.gz VOAZENUUQSJOEJ-LLVKDONJSA-N 1 0 263.345 0.732 50 0 CCAARO CN(C)C(=O)[C@@H]1CC[C@@H](C[NH2+][C@H]2CCSC2)O1 ZINC000110706583 349762506 /nfs/dbraw/zinc/76/25/06/349762506.db2.gz CRHODXHDSISPEB-DCAQKATOSA-N 1 0 258.387 0.717 50 0 CCAARO CO[C@H](C)CS(=O)(=O)N1CC[C@]2(CC[NH2+]C2)C1 ZINC000261994101 536865498 /nfs/dbraw/zinc/86/54/98/536865498.db2.gz FHNQWVHKYYQWGR-MNOVXSKESA-N 1 0 262.375 0.037 50 0 CCAARO CCC(C)(C)C(=O)N1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000261581248 137010227 /nfs/dbraw/zinc/01/02/27/137010227.db2.gz QLYVFQRMHSUJJU-LBPRGKRZSA-N 1 0 253.390 0.929 50 0 CCAARO C[C@]1(CN2CCO[C@@H](Cn3cccn3)C2)CC[NH2+]C1 ZINC000261979074 137026851 /nfs/dbraw/zinc/02/68/51/137026851.db2.gz JBOAEILGLMLVTP-KGLIPLIRSA-N 1 0 264.373 0.584 50 0 CCAARO NS(=O)(=O)c1ccc(NC(=O)CN2CCCC2)cc1 ZINC000001036661 347952558 /nfs/dbraw/zinc/95/25/58/347952558.db2.gz CRDXWPKUELSCSF-UHFFFAOYSA-N 1 0 283.353 0.368 50 0 CCAARO CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]([NH3+])CC(C)C ZINC000002386645 347967369 /nfs/dbraw/zinc/96/73/69/347967369.db2.gz MYTAFXBNPKBRNX-KBPBESRZSA-N 1 0 291.395 0.833 50 0 CCAARO Cc1ccc(C(=O)NC2CCN(CC(N)=O)CC2)c(C)c1 ZINC000012737470 348020367 /nfs/dbraw/zinc/02/03/67/348020367.db2.gz UIONDECSXPNNAV-UHFFFAOYSA-N 1 0 289.379 0.983 50 0 CCAARO CN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(N)cc1 ZINC000003394827 347981748 /nfs/dbraw/zinc/98/17/48/347981748.db2.gz CRAQXCBPWLBWPY-UHFFFAOYSA-N 1 0 283.397 0.984 50 0 CCAARO [NH3+]CCn1nnc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000015775312 348043051 /nfs/dbraw/zinc/04/30/51/348043051.db2.gz XQVNZDVHSHNILB-UHFFFAOYSA-N 1 0 295.368 0.175 50 0 CCAARO CC[NH+]1CCN(c2ncc(C(=O)NC3CC3)c(C)n2)CC1 ZINC000021638393 348080263 /nfs/dbraw/zinc/08/02/63/348080263.db2.gz FGSJISHJDIOBOZ-UHFFFAOYSA-N 1 0 289.383 0.819 50 0 CCAARO CC(C)[C@](O)(C(=O)O[C@@H]1CC[N@@H+]2CCC[C@@H]12)[C@@H](C)O ZINC000022034205 348080692 /nfs/dbraw/zinc/08/06/92/348080692.db2.gz JMQIGMSZSFQWEH-GFQSEFKGSA-N 1 0 271.357 0.534 50 0 CCAARO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCC1)c1cccc(=O)[nH]1 ZINC000253537111 352537587 /nfs/dbraw/zinc/53/75/87/352537587.db2.gz XUEXVTZBDLOWAI-RYUDHWBXSA-N 1 0 277.324 0.380 50 0 CCAARO O=C([C@H]1C[C@@H](O)C[NH2+]1)N1CCN(c2ccccc2F)CC1 ZINC000037746706 348201103 /nfs/dbraw/zinc/20/11/03/348201103.db2.gz QUQRGGZLCSXUPP-DGCLKSJQSA-N 1 0 293.342 0.197 50 0 CCAARO O=C(NCc1cccc(Br)c1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000042419122 348279966 /nfs/dbraw/zinc/27/99/66/348279966.db2.gz ODTXPUOASNIPPJ-GHMZBOCLSA-N 1 0 299.168 0.788 50 0 CCAARO CC(C)[C@](O)(C(=O)O[C@@H]1CC[N@@H+]2CCC[C@H]12)[C@@H](C)O ZINC000043161939 348305851 /nfs/dbraw/zinc/30/58/51/348305851.db2.gz JMQIGMSZSFQWEH-HKUMRIAESA-N 1 0 271.357 0.534 50 0 CCAARO C[C@@H](O)C(=O)N1CCN(CC[C@@H]2CCCC[N@@H+]2C)CC1 ZINC000346171485 137270788 /nfs/dbraw/zinc/27/07/88/137270788.db2.gz RYSWHCOWNGJKKR-KGLIPLIRSA-N 1 0 283.416 0.386 50 0 CCAARO CC(C)(C)c1n[nH]cc1C[NH2+]CCCNS(C)(=O)=O ZINC000051187365 348486837 /nfs/dbraw/zinc/48/68/37/348486837.db2.gz BQSMGXLOTCHAJD-UHFFFAOYSA-N 1 0 288.417 0.736 50 0 CCAARO OCC[NH+]1CCN(CCOCCOc2ccccc2)CC1 ZINC000051210507 348487092 /nfs/dbraw/zinc/48/70/92/348487092.db2.gz GXDKPSXATBOAFF-UHFFFAOYSA-N 1 0 294.395 0.692 50 0 CCAARO O=c1cc(C[N@H+]2CC[C@H](CO)C2)nc2ccccn12 ZINC000051887696 348499638 /nfs/dbraw/zinc/49/96/38/348499638.db2.gz JAANDFIZXKWNOX-NSHDSACASA-N 1 0 259.309 0.509 50 0 CCAARO Cc1nn(C)c(N(C)C)c1C[NH2+]C[C@@H](C)N1CCOCC1 ZINC000058391479 348626726 /nfs/dbraw/zinc/62/67/26/348626726.db2.gz BYAKITRRLNXWKX-GFCCVEGCSA-N 1 0 295.431 0.605 50 0 CCAARO C[C@@]1(C(=O)NC2CCS(=O)(=O)CC2)CCC[NH2+]C1 ZINC000062854383 348669827 /nfs/dbraw/zinc/66/98/27/348669827.db2.gz FYSNIKOVZGIFAO-GFCCVEGCSA-N 1 0 274.386 0.070 50 0 CCAARO Cc1nn(C)c(N(C)C)c1CNC[C@@H](O)C[NH+]1CCCC1 ZINC000065474699 348718481 /nfs/dbraw/zinc/71/84/81/348718481.db2.gz MKIIVKYRYHWOJN-CYBMUJFWSA-N 1 0 295.431 0.341 50 0 CCAARO CNc1ccnc(NCCC[NH+]2CCC(C(N)=O)CC2)n1 ZINC000065499693 348719647 /nfs/dbraw/zinc/71/96/47/348719647.db2.gz YWRDRCFXQNDHRP-UHFFFAOYSA-N 1 0 292.387 0.518 50 0 CCAARO Cc1nnc(CSc2nnnn2CC[NH+](C)C)o1 ZINC000065564840 348722082 /nfs/dbraw/zinc/72/20/82/348722082.db2.gz YJUPIZOPJYYNTK-UHFFFAOYSA-N 1 0 269.334 0.218 50 0 CCAARO Cc1cc(C(=O)N2CCO[C@@H](C[NH3+])C2)ccc1F ZINC000063055176 348675826 /nfs/dbraw/zinc/67/58/26/348675826.db2.gz ZMABKFWZJVFOLK-NSHDSACASA-N 1 0 252.289 0.934 50 0 CCAARO C[C@H]([NH3+])[C@H]1CCCCN1C(=O)CN1CCCC1=O ZINC000063192610 348682180 /nfs/dbraw/zinc/68/21/80/348682180.db2.gz FFENJFJYFRPEJN-WDEREUQCSA-N 1 0 253.346 0.337 50 0 CCAARO COc1ccc(CN2CCN(C(=O)C[NH+](C)C)CC2)cn1 ZINC000065267198 348708675 /nfs/dbraw/zinc/70/86/75/348708675.db2.gz KZXYYJKRMMBMHJ-UHFFFAOYSA-N 1 0 292.383 0.296 50 0 CCAARO O=C(N[C@@H]1CC[N@@H+](C2CC2)C1)c1cccc(-n2cnnn2)c1 ZINC000069452748 348845855 /nfs/dbraw/zinc/84/58/55/348845855.db2.gz VIKIOFYHFOYTSU-GFCCVEGCSA-N 1 0 298.350 0.629 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CCN2CCCC2=O)c1 ZINC000069528918 348849933 /nfs/dbraw/zinc/84/99/33/348849933.db2.gz RNEXHBMUOXSAFX-LBPRGKRZSA-N 1 0 250.346 0.792 50 0 CCAARO C[C@@H]([NH2+][C@@H](C)C(=O)N1CCOCC1)[C@@H](C)n1cccn1 ZINC000069533374 348851011 /nfs/dbraw/zinc/85/10/11/348851011.db2.gz PKMZZQDPOTUZIM-FRRDWIJNSA-N 1 0 280.372 0.670 50 0 CCAARO C[C@@H]([NH2+][C@@H](C)C(=O)N1CCOCC1)[C@H](C)n1cccn1 ZINC000069533379 348851023 /nfs/dbraw/zinc/85/10/23/348851023.db2.gz PKMZZQDPOTUZIM-AGIUHOORSA-N 1 0 280.372 0.670 50 0 CCAARO Cn1cc(C(=O)N2CC[NH+](C[C@@H](O)C(C)(C)C)CC2)cn1 ZINC000069771638 348860357 /nfs/dbraw/zinc/86/03/57/348860357.db2.gz HZFIPJMZUGSNLI-CYBMUJFWSA-N 1 0 294.399 0.585 50 0 CCAARO C[NH+](C)C[C@@H]1CN(CC(=O)NC2CCCC2)CCO1 ZINC000069840378 348862216 /nfs/dbraw/zinc/86/22/16/348862216.db2.gz YFNAKLFMRWKDLC-CYBMUJFWSA-N 1 0 269.389 0.308 50 0 CCAARO CC[C@@H]1CN(CCn2cncn2)CC[N@@H+]1CCOC ZINC000069842246 348863463 /nfs/dbraw/zinc/86/34/63/348863463.db2.gz AVRXCSAOFGBKDK-CYBMUJFWSA-N 1 0 267.377 0.321 50 0 CCAARO Cc1cnn(CC[NH2+][C@@H](C)C(=O)NC[C@H]2CCCO2)c1 ZINC000069951331 348868385 /nfs/dbraw/zinc/86/83/85/348868385.db2.gz XVNNPWRXONBWRW-QWHCGFSZSA-N 1 0 280.372 0.465 50 0 CCAARO CCCOC[C@H]1CCN(c2nc(N)nc3c2CC[NH2+]C3)C1 ZINC000071767912 348911084 /nfs/dbraw/zinc/91/10/84/348911084.db2.gz DBBKOKGXKKJRRC-NSHDSACASA-N 1 0 291.399 0.957 50 0 CCAARO CCCc1nnc(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)o1 ZINC000071776481 348911146 /nfs/dbraw/zinc/91/11/46/348911146.db2.gz ISGVBMDEVHGXFE-QWRGUYRKSA-N 1 0 294.355 0.303 50 0 CCAARO C[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1cccn1C ZINC000072300560 348920049 /nfs/dbraw/zinc/92/00/49/348920049.db2.gz PCBRPCYPVJXVPI-YPMHNXCESA-N 1 0 285.413 0.785 50 0 CCAARO CNc1ncc(CN(C)C(=O)[C@H]2CC[C@@H]([NH3+])C2)cn1 ZINC000072478939 348922609 /nfs/dbraw/zinc/92/26/09/348922609.db2.gz SLJSILUTCXQGLX-WDEREUQCSA-N 1 0 263.345 0.604 50 0 CCAARO Cc1nn(C)c2ncnc(N3CC[N@@H+]4CCC[C@@H]4C3)c12 ZINC000072410525 348922665 /nfs/dbraw/zinc/92/26/65/348922665.db2.gz NOKFMVSGYAXOKI-LLVKDONJSA-N 1 0 272.356 0.956 50 0 CCAARO C[C@H]([NH2+]C[C@H](O)Cn1cccn1)[C@H](C)n1cccn1 ZINC000075606690 349041528 /nfs/dbraw/zinc/04/15/28/349041528.db2.gz MGBBMEWKIUOFDB-AVGNSLFASA-N 1 0 263.345 0.680 50 0 CCAARO Cn1ccnc1C[NH2+]C[C@@H]1CCCN1c1cccnn1 ZINC000075128996 349023286 /nfs/dbraw/zinc/02/32/86/349023286.db2.gz HTTMUBFZAWVMJH-LBPRGKRZSA-N 1 0 272.356 0.969 50 0 CCAARO Cc1cc(S(=O)(=O)N2CC[C@H]([NH3+])C2)ccc1F ZINC000076313401 349078861 /nfs/dbraw/zinc/07/88/61/349078861.db2.gz ZCFXHCVUDWACHS-VIFPVBQESA-N 1 0 258.318 0.856 50 0 CCAARO Cc1cc(C)c(C(=O)N2CC[C@H]3C[NH2+]C[C@H]32)c(=O)[nH]1 ZINC000077470848 349111019 /nfs/dbraw/zinc/11/10/19/349111019.db2.gz ZTZNDZAHQWYFAA-WDEREUQCSA-N 1 0 261.325 0.426 50 0 CCAARO COC(=O)C1(C(=O)N2CCC[C@H](CC[NH3+])C2)CC1 ZINC000071419240 290877019 /nfs/dbraw/zinc/87/70/19/290877019.db2.gz WOPQAMSNZQELMO-SNVBAGLBSA-N 1 0 254.330 0.527 50 0 CCAARO O=C(c1ccc[nH]1)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000084338977 349319669 /nfs/dbraw/zinc/31/96/69/349319669.db2.gz JKWYYSHFONYVLE-CHWSQXEVSA-N 1 0 263.341 0.686 50 0 CCAARO CCn1cnnc1CNC(=O)N1CC[NH+](C(C)C)CC1 ZINC000089310108 349381185 /nfs/dbraw/zinc/38/11/85/349381185.db2.gz UYVJWOUYPHRJRI-UHFFFAOYSA-N 1 0 280.376 0.534 50 0 CCAARO COCc1cc(C(=O)NC[C@H]2CCC[NH2+]C2)no1 ZINC000090254226 349430477 /nfs/dbraw/zinc/43/04/77/349430477.db2.gz AJCOQIGBKFMDTM-VIFPVBQESA-N 1 0 253.302 0.550 50 0 CCAARO CNC(=O)N1CCN(CC[NH+]2[C@@H](C)CC[C@@H]2C)CC1 ZINC000089922785 349413133 /nfs/dbraw/zinc/41/31/33/349413133.db2.gz SZNJAGRKIQRWKP-STQMWFEESA-N 1 0 268.405 0.816 50 0 CCAARO CC[C@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1ncc[nH]1 ZINC000089948784 349416025 /nfs/dbraw/zinc/41/60/25/349416025.db2.gz TTXSBAYGRVUACE-QWRGUYRKSA-N 1 0 286.401 0.559 50 0 CCAARO COCCCn1cnnc1CNc1nc(N)[nH+]c(C)c1C ZINC000091390708 180143632 /nfs/dbraw/zinc/14/36/32/180143632.db2.gz XXYFTOABWCMKAF-UHFFFAOYSA-N 1 0 291.359 0.916 50 0 CCAARO CN1CC[C@]2(CN(Cc3ncc[nH]3)CC[N@@H+]2C)CCC1=O ZINC000091738346 180244327 /nfs/dbraw/zinc/24/43/27/180244327.db2.gz WKGUTGXTRZZGEH-HNNXBMFYSA-N 1 0 291.399 0.538 50 0 CCAARO CN(C)c1ccnc(C(=O)N2CC[NH2+]C(C)(C)C2)c1 ZINC000131462525 350275793 /nfs/dbraw/zinc/27/57/93/350275793.db2.gz GFPQSVVAQDQWRT-UHFFFAOYSA-N 1 0 262.357 0.972 50 0 CCAARO CN(C)c1ccc(CN2C[C@H](CO)[C@H](C[NH+](C)C)C2)cn1 ZINC000091893621 180282298 /nfs/dbraw/zinc/28/22/98/180282298.db2.gz PULHXDFQIBKYLP-HUUCEWRRSA-N 1 0 292.427 0.750 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)COc2c(C)nn(C)c2C)C1 ZINC000134068556 350353554 /nfs/dbraw/zinc/35/35/54/350353554.db2.gz XTFIMZLAPOSVMJ-GFCCVEGCSA-N 1 0 280.372 0.626 50 0 CCAARO COCCc1noc(CN2CC[N@H+](C[C@H](C)O)[C@H](C)C2)n1 ZINC000106868186 186144374 /nfs/dbraw/zinc/14/43/74/186144374.db2.gz AXPSOBBUXGFSPC-NEPJUHHUSA-N 1 0 298.387 0.145 50 0 CCAARO Cc1cc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)ccc1F ZINC000150810821 350484692 /nfs/dbraw/zinc/48/46/92/350484692.db2.gz QNNQAZAGRIVSGF-JQWIXIFHSA-N 1 0 252.289 0.473 50 0 CCAARO CC[C@H]1CN(Cc2nccn2C)CC[N@@H+]1C[C@H](C)O ZINC000106929213 186153129 /nfs/dbraw/zinc/15/31/29/186153129.db2.gz KROZNHSGVHKGSN-STQMWFEESA-N 1 0 266.389 0.697 50 0 CCAARO CCCCn1nc(C(=O)N2C[C@H](C)[NH2+][C@@H](C)C2)ccc1=O ZINC000153893380 350567322 /nfs/dbraw/zinc/56/73/22/350567322.db2.gz SFEIMQVQFUJQOL-RYUDHWBXSA-N 1 0 292.383 0.866 50 0 CCAARO CC(=O)N1CSC[C@@H]1C(=O)N(C)C1CCC([NH3+])CC1 ZINC000161516607 350723753 /nfs/dbraw/zinc/72/37/53/350723753.db2.gz BUJAEGZYRYLIKT-HTAVTVPLSA-N 1 0 285.413 0.636 50 0 CCAARO CC[C@H]1CCCCN1C(=O)CN1CCNCC1=O ZINC000163362023 350764261 /nfs/dbraw/zinc/76/42/61/350764261.db2.gz OAVYNJHHQUOVEH-NSHDSACASA-N 1 0 253.346 0.209 50 0 CCAARO O=C(NCCC[NH+]1Cc2ccccc2C1)[C@@H]1COCCO1 ZINC000170613175 350848351 /nfs/dbraw/zinc/84/83/51/350848351.db2.gz MOUOCKUMPUFHAR-HNNXBMFYSA-N 1 0 290.363 0.924 50 0 CCAARO CC(C)c1cc(C(=O)N(C)[C@@H]2CC[NH2+]C2)n(C)n1 ZINC000179115620 351259390 /nfs/dbraw/zinc/25/93/90/351259390.db2.gz CGFFOZNUSVUWRR-SNVBAGLBSA-N 1 0 250.346 0.977 50 0 CCAARO CCc1cc(CNC(=O)C[NH2+]C[C@@H]2CCCO2)on1 ZINC000195543449 351918324 /nfs/dbraw/zinc/91/83/24/351918324.db2.gz NJSMYJKZEPCDNH-NSHDSACASA-N 1 0 267.329 0.622 50 0 CCAARO COc1ccc(C[C@@H](C)C(=O)N[C@H]2C[NH2+]C[C@@H]2OC)cc1 ZINC000195553993 351918502 /nfs/dbraw/zinc/91/85/02/351918502.db2.gz IOVRUFBFBDISNL-UGFHNGPFSA-N 1 0 292.379 0.977 50 0 CCAARO [NH3+]C1(CC(=O)N2CCC[C@H](N3CCCC3=O)C2)CCC1 ZINC000195543440 351918644 /nfs/dbraw/zinc/91/86/44/351918644.db2.gz DQDWRLDJVFAEGT-LBPRGKRZSA-N 1 0 279.384 0.871 50 0 CCAARO COc1cccc(C(=O)N[C@@H]2C[NH2+]C[C@@H]2OC)c1F ZINC000195554081 351918699 /nfs/dbraw/zinc/91/86/99/351918699.db2.gz YMNWPNOADZVNMQ-KOLCDFICSA-N 1 0 268.288 0.551 50 0 CCAARO COCCn1ccnc1CN1CC[C@@H]([NH+](C)C)C1 ZINC000214986951 351933726 /nfs/dbraw/zinc/93/37/26/351933726.db2.gz NNOWOUOZWMNOFW-GFCCVEGCSA-N 1 0 252.362 0.665 50 0 CCAARO CCn1ncnc1CN1CCC([N@@H+]2CCC[C@H](O)C2)CC1 ZINC000215215625 351935184 /nfs/dbraw/zinc/93/51/84/351935184.db2.gz FXHXTXWFBKGYBO-AWEZNQCLSA-N 1 0 293.415 0.719 50 0 CCAARO O=C(C[C@@H]1C[NH2+]CCO1)NCCOc1ccccc1F ZINC000215490778 351935928 /nfs/dbraw/zinc/93/59/28/351935928.db2.gz JFQHKQMMGBOYEL-LLVKDONJSA-N 1 0 282.315 0.699 50 0 CCAARO CN(C)c1ncc(C[N@@H+]2CCC[C@@](O)(CO)CC2)cn1 ZINC000215803218 351937979 /nfs/dbraw/zinc/93/79/79/351937979.db2.gz OPGGIIJQUABMFF-AWEZNQCLSA-N 1 0 280.372 0.252 50 0 CCAARO CN1CC[N@H+](CCc2ccc(F)cc2)C[C@@H](O)C1 ZINC000217755574 351950511 /nfs/dbraw/zinc/95/05/11/351950511.db2.gz YNKHFWIGOKSBGC-AWEZNQCLSA-N 1 0 252.333 0.977 50 0 CCAARO OC[C@@H](O)c1cc2n(n1)CC[N@@H+](C1CCCC1)C2 ZINC000219885511 351970606 /nfs/dbraw/zinc/97/06/06/351970606.db2.gz ZLRZIETUUQUUDE-CYBMUJFWSA-N 1 0 251.330 0.667 50 0 CCAARO CC(=O)N[C@@H]1CCCN([C@@H](C(N)=O)c2ccc(F)cc2)C1 ZINC000222040097 351981151 /nfs/dbraw/zinc/98/11/51/351981151.db2.gz ZEAJEMZCYHCQEC-ZIAGYGMSSA-N 1 0 293.342 0.953 50 0 CCAARO CCS(=O)(=O)NCCC[N@@H+]1CC[C@H](C)C[C@@H]1[C@H](C)O ZINC000225345157 352001816 /nfs/dbraw/zinc/00/18/16/352001816.db2.gz TWKLKBIKAQKUEI-RWMBFGLXSA-N 1 0 292.445 0.797 50 0 CCAARO C[C@H]1CN(C(=O)c2ccc(-n3cnnc3)cc2)CC[NH2+]1 ZINC000237567724 352271673 /nfs/dbraw/zinc/27/16/73/352271673.db2.gz PWAPPSXEGFXQSX-NSHDSACASA-N 1 0 271.324 0.701 50 0 CCAARO C[C@H]1CN(C(=O)c2cnc(-c3cnn(C)c3)s2)CC[NH2+]1 ZINC000237583735 352272621 /nfs/dbraw/zinc/27/26/21/352272621.db2.gz PZICPOKZUVWHEU-VIFPVBQESA-N 1 0 291.380 0.978 50 0 CCAARO COCc1cc(CNC(=O)[C@@H]2C[NH2+]CCO2)ccc1F ZINC000237196191 352251828 /nfs/dbraw/zinc/25/18/28/352251828.db2.gz CFRJGOVYNHGOGV-ZDUSSCGKSA-N 1 0 282.315 0.577 50 0 CCAARO CN(C)C(=O)CCCNc1cc([C@H]2C[C@@H]([NH3+])C2)ncn1 ZINC000244882767 352315500 /nfs/dbraw/zinc/31/55/00/352315500.db2.gz XYQOFMIJUOAKAQ-PHIMTYICSA-N 1 0 277.372 0.962 50 0 CCAARO [NH3+]C[C@H]1CCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)OCO2 ZINC000237807312 352284276 /nfs/dbraw/zinc/28/42/76/352284276.db2.gz FGRMBNJWUXSBJE-KOLCDFICSA-N 1 0 298.364 0.821 50 0 CCAARO Cn1cnc(S(=O)(=O)N2CCC[NH2+]CC2)c1Cl ZINC000237815407 352284404 /nfs/dbraw/zinc/28/44/04/352284404.db2.gz MREHWLMIHJLCOH-UHFFFAOYSA-N 1 0 278.765 0.058 50 0 CCAARO NC(=O)C[C@@H]1CCCN(C(=O)[C@@H]2CCC[C@@H]2[NH3+])C1 ZINC000237874096 352287087 /nfs/dbraw/zinc/28/70/87/352287087.db2.gz CAGOCBQMOMPFPK-AXFHLTTASA-N 1 0 253.346 0.228 50 0 CCAARO [NH3+]C1(C(=O)N2CCC[C@H](Cn3cncn3)C2)CCCC1 ZINC000237887029 352287323 /nfs/dbraw/zinc/28/73/23/352287323.db2.gz SZHPXEPMTNRTII-LBPRGKRZSA-N 1 0 277.372 0.788 50 0 CCAARO [NH3+][C@@H]1CCC[C@@H]1C(=O)N1CCN(Cc2ccon2)CC1 ZINC000237910553 352288978 /nfs/dbraw/zinc/28/89/78/352288978.db2.gz KXOGXUNENSWBBV-QWHCGFSZSA-N 1 0 278.356 0.446 50 0 CCAARO [NH3+]C[C@H]1CCCN1C(=O)c1cccc(-n2cncn2)c1 ZINC000238053552 352295725 /nfs/dbraw/zinc/29/57/25/352295725.db2.gz MBTSWRVSVXSYSS-CYBMUJFWSA-N 1 0 271.324 0.831 50 0 CCAARO C[C@H](NC(=O)c1ccoc1)C(=O)N1CC[NH+]2CCC1CC2 ZINC000241447086 352305122 /nfs/dbraw/zinc/30/51/22/352305122.db2.gz NRBCLIKTNRTBMZ-NSHDSACASA-N 1 0 291.351 0.705 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CCCN2CCCC2=O)C[C@H]1C ZINC000241383458 352305228 /nfs/dbraw/zinc/30/52/28/352305228.db2.gz MVLNRZPUDLRRJF-KGLIPLIRSA-N 1 0 283.416 0.386 50 0 CCAARO C[C@H](CN1CC[NH+](C)CC1)NC(=O)N[C@@H]1C[C@H]1C ZINC000247542322 352420315 /nfs/dbraw/zinc/42/03/15/352420315.db2.gz DDGLGMDQIUESDS-IJLUTSLNSA-N 1 0 254.378 0.330 50 0 CCAARO C[C@@H]1CN(CC(=O)NC[C@H]2CCCO2)[C@@H](C)CO1 ZINC000247985785 352429365 /nfs/dbraw/zinc/42/93/65/352429365.db2.gz ZINMKISNGVQWRT-QJPTWQEYSA-N 1 0 256.346 0.391 50 0 CCAARO C[C@@H]1CN(CC(=O)NC[C@H]2CCCO2)[C@H](C)CO1 ZINC000247985784 352429435 /nfs/dbraw/zinc/42/94/35/352429435.db2.gz ZINMKISNGVQWRT-IJLUTSLNSA-N 1 0 256.346 0.391 50 0 CCAARO Cc1cc(CN2CC[N@@H+](C[C@H](C)O)[C@H](C)C2)no1 ZINC000247179039 352402328 /nfs/dbraw/zinc/40/23/28/352402328.db2.gz NKQONHMFOJZCGQ-MNOVXSKESA-N 1 0 253.346 0.870 50 0 CCAARO CC[C@@H]1CN([C@H]2CCOC2=O)CC[N@@H+]1C[C@@H](C)O ZINC000247218155 352404969 /nfs/dbraw/zinc/40/49/69/352404969.db2.gz QHNXOWWQDGHQHP-UTUOFQBUSA-N 1 0 256.346 0.079 50 0 CCAARO COC[C@H](O)C[NH2+][C@@]1(CO)CCCc2ccccc21 ZINC000252490632 352516369 /nfs/dbraw/zinc/51/63/69/352516369.db2.gz KYCZMPHCTYIOIO-UKRRQHHQSA-N 1 0 265.353 0.807 50 0 CCAARO CCCNC(=O)[C@H](C)N1CCc2c(c(CO)nn2CC)C1 ZINC000252496794 352517464 /nfs/dbraw/zinc/51/74/64/352517464.db2.gz PRUSLXSJIQWDOQ-NSHDSACASA-N 1 0 294.399 0.668 50 0 CCAARO COC[C@H]1CCN(CC(=O)Nc2ccn(C)n2)C1 ZINC000252509100 352518511 /nfs/dbraw/zinc/51/85/11/352518511.db2.gz YCLUIPHAWDEZHZ-JTQLQIEISA-N 1 0 252.318 0.327 50 0 CCAARO CNC(=O)[C@@H]1C[N@H+](Cc2c(C)noc2C)C[C@H]1COC ZINC000257192985 352551218 /nfs/dbraw/zinc/55/12/18/352551218.db2.gz WVELCKPUOFTSOL-WCQYABFASA-N 1 0 281.356 0.732 50 0 CCAARO CCn1cc(S(=O)(=O)N[C@H]2C[N@H+](C)C[C@H]2C)cn1 ZINC000257365966 352553594 /nfs/dbraw/zinc/55/35/94/352553594.db2.gz DLJBKOOUONMJSS-KOLCDFICSA-N 1 0 272.374 0.131 50 0 CCAARO Cc1nc(N2CCN(C(=O)[C@H](C)[NH3+])CC2)sc1C ZINC000157987546 188350805 /nfs/dbraw/zinc/35/08/05/188350805.db2.gz VPLFTQOFVZDQMN-QMMMGPOBSA-N 1 0 268.386 0.756 50 0 CCAARO Cc1ccc(C(=O)N2CC(O)C2)cc1OCCC[NH3+] ZINC000299762983 354048423 /nfs/dbraw/zinc/04/84/23/354048423.db2.gz OBPSFBOIQZPTQK-UHFFFAOYSA-N 1 0 264.325 0.539 50 0 CCAARO Cc1n[nH]c(C)c1CC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000299773300 354049329 /nfs/dbraw/zinc/04/93/29/354049329.db2.gz DGLGLOIFNJFIDR-KBPBESRZSA-N 1 0 292.383 0.548 50 0 CCAARO COCC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[NH2+]CC2 ZINC000299772959 354049661 /nfs/dbraw/zinc/04/96/61/354049661.db2.gz DFKFRQDIVGIFIP-NSHDSACASA-N 1 0 295.387 0.274 50 0 CCAARO Cc1ncc(C[N@@H+]2CC[C@H]3OCc4cnnn4[C@H]3C2)cn1 ZINC000299766091 354049709 /nfs/dbraw/zinc/04/97/09/354049709.db2.gz CBRXWDCVAJCBPY-UONOGXRCSA-N 1 0 286.339 0.722 50 0 CCAARO O=C([C@H]1C[NH2+]CCO1)N1CCC(Oc2ccncc2)CC1 ZINC000299789294 354052858 /nfs/dbraw/zinc/05/28/58/354052858.db2.gz ZOYNKZBDKKNLED-CQSZACIVSA-N 1 0 291.351 0.440 50 0 CCAARO CC(C)c1nccn1CCCNC(=O)C[C@H]1C[NH2+]CCO1 ZINC000299796189 354053068 /nfs/dbraw/zinc/05/30/68/354053068.db2.gz ODQGAXMMAWBKJP-ZDUSSCGKSA-N 1 0 294.399 0.891 50 0 CCAARO Cc1cc(=O)cc(C(=O)NC[C@@H]2CCC[N@H+](CCO)C2)[nH]1 ZINC000299797010 354053854 /nfs/dbraw/zinc/05/38/54/354053854.db2.gz RQAIWSFNCLJISR-LBPRGKRZSA-N 1 0 293.367 0.530 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CN(C)C(=O)c2csnc2N)C1 ZINC000299802842 354054638 /nfs/dbraw/zinc/05/46/38/354054638.db2.gz RBTILJLQGRMHJF-JTQLQIEISA-N 1 0 298.412 0.766 50 0 CCAARO CC(C)(C[NH+]1CCCCC1)NC(=O)c1cn[nH]n1 ZINC000308708995 354185262 /nfs/dbraw/zinc/18/52/62/354185262.db2.gz RUYDFGZZCZLUJE-UHFFFAOYSA-N 1 0 251.334 0.799 50 0 CCAARO C[C@@H]1C[N@H+](C[C@@H](O)Cn2cccn2)C[C@@H](C2CC2)O1 ZINC000329902311 354271658 /nfs/dbraw/zinc/27/16/58/354271658.db2.gz PHEOMHKFQPRMKA-BNOWGMLFSA-N 1 0 265.357 0.743 50 0 CCAARO O=C(C1C[NH+](C2CCCCC2)C1)N1CC[C@H](O)[C@@H](CO)C1 ZINC000334056369 354845715 /nfs/dbraw/zinc/84/57/15/354845715.db2.gz VPNIEGZDTXOFFY-HIFRSBDPSA-N 1 0 296.411 0.453 50 0 CCAARO O=C(C[C@@H]1CC[NH2+]C1)NCc1cn2ccccc2n1 ZINC000427323558 235359055 /nfs/dbraw/zinc/35/90/55/235359055.db2.gz XZLONOVQMSCBKE-NSHDSACASA-N 1 0 258.325 0.950 50 0 CCAARO O=C(c1cc(O)ccc1F)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000584886357 359226775 /nfs/dbraw/zinc/22/67/75/359226775.db2.gz APADPEXOSGCXOI-KBPBESRZSA-N 1 0 294.326 0.812 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CN(C)C(=O)CSC)C1 ZINC000584888861 359227562 /nfs/dbraw/zinc/22/75/62/359227562.db2.gz RGRHJBJNKHMFRG-NSHDSACASA-N 1 0 260.403 0.776 50 0 CCAARO C[C@]1(C(=O)NCCC[NH+]2CCC(O)CC2)CCCCO1 ZINC000584890465 359230691 /nfs/dbraw/zinc/23/06/91/359230691.db2.gz XJKMAOFNUWJSHB-OAHLLOKOSA-N 1 0 284.400 0.909 50 0 CCAARO CC[C@]1(O)CCCN(C(=O)CN2CCC[N@H+](C)CC2)C1 ZINC000584892759 359233251 /nfs/dbraw/zinc/23/32/51/359233251.db2.gz XFYZXDVICRNBJH-HNNXBMFYSA-N 1 0 283.416 0.387 50 0 CCAARO C[NH+](C)C[C@H]1COCCN(C(=O)c2cn[nH]c2)C1 ZINC000584893909 359234592 /nfs/dbraw/zinc/23/45/92/359234592.db2.gz VVRLWVNCISBSMI-SNVBAGLBSA-N 1 0 252.318 0.060 50 0 CCAARO Cc1nc(-c2ccc(C(=O)N3CC[C@@H]([NH3+])C3)cc2)n(C)n1 ZINC000584895197 359235408 /nfs/dbraw/zinc/23/54/08/359235408.db2.gz WFBGDYLIAGPKCD-CYBMUJFWSA-N 1 0 285.351 0.964 50 0 CCAARO O=C([C@@H]1CCCO1)N1CCC([NH2+]Cc2cc[nH]n2)CC1 ZINC000584895204 359235678 /nfs/dbraw/zinc/23/56/78/359235678.db2.gz OYAFSBCZKXKIBT-ZDUSSCGKSA-N 1 0 278.356 0.669 50 0 CCAARO CC(C)C(=O)NCC(=O)N(C)C[C@H]1CC[N@H+](C)C1(C)C ZINC000584896853 359237384 /nfs/dbraw/zinc/23/73/84/359237384.db2.gz NEDQMHJBWZPNMO-GFCCVEGCSA-N 1 0 283.416 0.947 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1c(C)ncn1C ZINC000584902124 359242794 /nfs/dbraw/zinc/24/27/94/359242794.db2.gz UZKVFWRHQGYYOE-QWRGUYRKSA-N 1 0 266.345 0.177 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000237942264 296015571 /nfs/dbraw/zinc/01/55/71/296015571.db2.gz WEWQJSYRMCYPEE-SRVKXCTJSA-N 1 0 254.330 0.145 50 0 CCAARO Cc1nn(C)c(Cl)c1/C=C\C(=O)N1CC[C@@H]([NH3+])C1 ZINC000493547002 238201549 /nfs/dbraw/zinc/20/15/49/238201549.db2.gz DTMYNYFIFMXLQX-ZBJFTSOASA-N 1 0 268.748 0.955 50 0 CCAARO CN(C(=O)c1ccccc1Cn1cncn1)[C@@H]1CC[NH2+]C1 ZINC000179114847 189170494 /nfs/dbraw/zinc/17/04/94/189170494.db2.gz UXWVWVQSYDRIQN-CYBMUJFWSA-N 1 0 285.351 0.760 50 0 CCAARO CCC(=O)N1CCC[N@H+](Cc2ccn(C)c(=O)c2)CC1 ZINC000614359122 364584062 /nfs/dbraw/zinc/58/40/62/364584062.db2.gz VPYIWVNKOZLKAJ-UHFFFAOYSA-N 1 0 277.368 0.830 50 0 CCAARO C[N@@H+](Cc1cccc(Cn2cccn2)c1)C[C@H](O)CO ZINC000216336666 189702590 /nfs/dbraw/zinc/70/25/90/189702590.db2.gz SQNMPZGJEZDQRH-HNNXBMFYSA-N 1 0 275.352 0.716 50 0 CCAARO O=C(C(=O)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1)c1ccccc1 ZINC000222531486 189731667 /nfs/dbraw/zinc/73/16/67/189731667.db2.gz PHRYULPBAUHFSU-KBPBESRZSA-N 1 0 288.347 0.537 50 0 CCAARO COc1cccc(O[C@H](C)CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000237295272 189871078 /nfs/dbraw/zinc/87/10/78/189871078.db2.gz PVFBZBOGHWEJIF-JTNHKYCSSA-N 1 0 294.351 0.302 50 0 CCAARO CC(C)[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)Cc2ccon2)C1 ZINC000257365979 190037967 /nfs/dbraw/zinc/03/79/67/190037967.db2.gz DYXTVJKUROANRI-CMPLNLGQSA-N 1 0 287.385 0.823 50 0 CCAARO Cc1noc(C)c1CC(=O)N1CC[C@H]2C[NH2+]C[C@@H]2C1 ZINC000261658594 190042448 /nfs/dbraw/zinc/04/24/48/190042448.db2.gz YWQUVEDUHFWSHT-NWDGAFQWSA-N 1 0 263.341 0.902 50 0 CCAARO C[NH+]1CCOCCOCCOCCOCCOCC1 ZINC000003895798 388758057 /nfs/dbraw/zinc/75/80/57/388758057.db2.gz YPCNKQAXDFDMSC-UHFFFAOYSA-N 1 0 277.361 0.015 50 0 CCAARO [NH3+]CCN1CCN(c2nccc(C(F)(F)F)n2)CC1 ZINC000020286872 388795701 /nfs/dbraw/zinc/79/57/01/388795701.db2.gz MSJTXYBMBGJMGM-UHFFFAOYSA-N 1 0 275.278 0.576 50 0 CCAARO CC(C)C[C@@H](CNc1ccc2nnnn2n1)[NH+](C)C ZINC000023887606 388806424 /nfs/dbraw/zinc/80/64/24/388806424.db2.gz XEBWHAPMZHYKAT-JTQLQIEISA-N 1 0 263.349 0.908 50 0 CCAARO CN1CCN(C(=O)[C@@H]([NH3+])Cc2c[nH]c3ccccc23)CC1 ZINC000011754565 388773728 /nfs/dbraw/zinc/77/37/28/388773728.db2.gz CXSXUULWCXTHMO-AWEZNQCLSA-N 1 0 286.379 0.812 50 0 CCAARO CC1(C)CC(Nc2cnnc(=O)[nH]2)CC(C)(C)[NH2+]1 ZINC000012202270 388779902 /nfs/dbraw/zinc/77/99/02/388779902.db2.gz DUQJBXLDQRFAFR-UHFFFAOYSA-N 1 0 251.334 0.886 50 0 CCAARO O=C(NCCc1cccc(Cl)c1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040832652 388856237 /nfs/dbraw/zinc/85/62/37/388856237.db2.gz JPEQIWXOWMLPEP-RYUDHWBXSA-N 1 0 268.744 0.722 50 0 CCAARO Cc1ncc(C(=O)N2C[C@@H]3CC[C@H]([NH3+])[C@@H]3C2)c(C)n1 ZINC000186924173 388860190 /nfs/dbraw/zinc/86/01/90/388860190.db2.gz YDBACHGWTLHNPC-UHTWSYAYSA-N 1 0 260.341 0.903 50 0 CCAARO Cc1nn(CC(=O)NCC[NH+](C)C)c(C)c1Cl ZINC000049538528 388921021 /nfs/dbraw/zinc/92/10/21/388921021.db2.gz CNXCPPJBCSOYHF-UHFFFAOYSA-N 1 0 258.753 0.831 50 0 CCAARO C[C@@H](O)Cn1ccnc1-c1cc2n(n1)CCC[NH2+]C2 ZINC000072474243 388964549 /nfs/dbraw/zinc/96/45/49/388964549.db2.gz IDFUZZDOOCGGDX-SNVBAGLBSA-N 1 0 261.329 0.621 50 0 CCAARO CN1CCc2ncnc(N3CC[NH+](CC4CC4)CC3)c2C1 ZINC000065502583 388943073 /nfs/dbraw/zinc/94/30/73/388943073.db2.gz ZLEIPBXJGFTFGF-UHFFFAOYSA-N 1 0 287.411 0.997 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)c2c(F)cc(F)cc2F)CCO1 ZINC000086995719 389008474 /nfs/dbraw/zinc/00/84/74/389008474.db2.gz BTFHDNFNJUZIIE-QMMMGPOBSA-N 1 0 274.242 0.904 50 0 CCAARO O=C1CN(C2CC[NH2+]CC2)C(=O)[C@@H](c2ccccc2)CN1 ZINC000091689972 389023977 /nfs/dbraw/zinc/02/39/77/389023977.db2.gz DGYPFGZXEFXRFK-CQSZACIVSA-N 1 0 287.363 0.481 50 0 CCAARO [NH3+]C[C@H]1CCCCN1C(=O)c1ccn2cnnc2c1 ZINC000097088354 389066386 /nfs/dbraw/zinc/06/63/86/389066386.db2.gz NFPRYFNCIHMYCG-LLVKDONJSA-N 1 0 259.313 0.683 50 0 CCAARO Cc1cncc(NC(=O)N2CCO[C@H](CC[NH3+])C2)c1 ZINC000097653977 389068382 /nfs/dbraw/zinc/06/83/82/389068382.db2.gz UECCUEDDPIJCGC-GFCCVEGCSA-N 1 0 264.329 0.972 50 0 CCAARO CC[C@H]([NH3+])C(=O)N1CCCN(c2cccnn2)CC1 ZINC000095971702 389043681 /nfs/dbraw/zinc/04/36/81/389043681.db2.gz XSPPODKNAAQWCS-NSHDSACASA-N 1 0 263.345 0.253 50 0 CCAARO COC(=O)[C@@]1(C)CC[N@H+](C[C@H](O)C(F)(F)F)C1 ZINC000121485053 389148975 /nfs/dbraw/zinc/14/89/75/389148975.db2.gz LCVIBLULVYCUII-CBAPKCEASA-N 1 0 255.236 0.795 50 0 CCAARO CN(CCCc1nccn1C)C(=O)C[NH+]1CCCC1 ZINC000220143216 389139260 /nfs/dbraw/zinc/13/92/60/389139260.db2.gz KWCHYNBXXFWXLI-UHFFFAOYSA-N 1 0 264.373 0.907 50 0 CCAARO C[NH2+]C[C@H]1CCCN1C(=O)c1ncncc1Cl ZINC000237258510 389185471 /nfs/dbraw/zinc/18/54/71/389185471.db2.gz HMEACVJSOJKLPI-MRVPVSSYSA-N 1 0 254.721 0.954 50 0 CCAARO C[C@H]1C[C@H]([NH3+])CCN1S(=O)(=O)c1cn(C)c(Cl)n1 ZINC000237636232 389193321 /nfs/dbraw/zinc/19/33/21/389193321.db2.gz SQKUTOKAQRDMCQ-JGVFFNPUSA-N 1 0 292.792 0.574 50 0 CCAARO CCOCC[N@@H+]1CCN(c2ccc3nnnn3n2)C[C@H]1C ZINC000240333528 389201500 /nfs/dbraw/zinc/20/15/00/389201500.db2.gz FEASGEFOLHGHNQ-LLVKDONJSA-N 1 0 291.359 0.066 50 0 CCAARO CCc1nccn1CCN1CCO[C@@H](CC[NH3+])C1 ZINC000243893553 389203781 /nfs/dbraw/zinc/20/37/81/389203781.db2.gz ASAPWMIHMJNPBY-LBPRGKRZSA-N 1 0 252.362 0.495 50 0 CCAARO CC(C)N(CC(N)=O)CC(=O)N1CCO[C@H]2CCCC[C@H]21 ZINC000230168156 389158530 /nfs/dbraw/zinc/15/85/30/389158530.db2.gz VGHCSQJMUFWCJU-OLZOCXBDSA-N 1 0 297.399 0.352 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(C[C@@H]2CCCCO2)C[C@H]1C ZINC000247386845 389239177 /nfs/dbraw/zinc/23/91/77/389239177.db2.gz WQPRGTKYPMNWOW-RDBSUJKOSA-N 1 0 256.390 0.942 50 0 CCAARO O=C(NC[C@H](O)c1ccccc1Cl)[C@@H]1C[NH2+]CCO1 ZINC000151447836 389277399 /nfs/dbraw/zinc/27/73/99/389277399.db2.gz DQXGSVPTYVVZMO-RYUDHWBXSA-N 1 0 284.743 0.478 50 0 CCAARO COCC(=O)N[C@@H](CC(C)C)C(=O)N1CC[C@@H]([NH+](C)C)C1 ZINC000408517662 389373040 /nfs/dbraw/zinc/37/30/40/389373040.db2.gz LYFQIYBNMNGKRS-OLZOCXBDSA-N 1 0 299.415 0.326 50 0 CCAARO C[C@@]1(C(=O)NC[C@H](O)c2ccccc2F)CC[NH2+]C1 ZINC000269245572 389410111 /nfs/dbraw/zinc/41/01/11/389410111.db2.gz QXWLGIBDQAHDSO-GXTWGEPZSA-N 1 0 266.316 0.975 50 0 CCAARO O=C(N1CCc2[nH]cnc2C12CC[NH2+]CC2)C(F)(F)F ZINC000334163903 389457112 /nfs/dbraw/zinc/45/71/12/389457112.db2.gz XBMSMEOOYCYCGA-UHFFFAOYSA-N 1 0 288.273 0.935 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)Cn1nnc2ccccc21 ZINC000179107977 389638397 /nfs/dbraw/zinc/63/83/97/389638397.db2.gz QHADGANOOKUKGX-SNVBAGLBSA-N 1 0 259.313 0.252 50 0 CCAARO CNC(=O)CCN(C)C(=O)c1cc(F)ccc1OCC[NH3+] ZINC000426477945 389668306 /nfs/dbraw/zinc/66/83/06/389668306.db2.gz CYAKLEVEWAFUIL-UHFFFAOYSA-N 1 0 297.330 0.371 50 0 CCAARO O=C(Cn1nccc1[C@@H]1CCC[NH2+]C1)N1CCOCC1 ZINC000426506536 389670142 /nfs/dbraw/zinc/67/01/42/389670142.db2.gz DEJQNPWYSZNPHI-GFCCVEGCSA-N 1 0 278.356 0.209 50 0 CCAARO c1cc(CN2C[C@@H]3[NH2+]CCO[C@H]3C2)cc2nsnc12 ZINC000426501743 389670272 /nfs/dbraw/zinc/67/02/72/389670272.db2.gz IABJGMFTRAHAKK-STQMWFEESA-N 1 0 276.365 0.864 50 0 CCAARO Cn1c(CC[NH3+])nnc1SC[C@@H]1CCCOC1 ZINC000426552048 389672830 /nfs/dbraw/zinc/67/28/30/389672830.db2.gz RCXMBQJZAFOLCB-SECBINFHSA-N 1 0 256.375 0.835 50 0 CCAARO Cc1nn(C)cc1S(=O)(=O)N[C@@H](C[NH3+])C1CCCC1 ZINC000420430500 390002043 /nfs/dbraw/zinc/00/20/43/390002043.db2.gz CWHZLJQEYHJZNZ-NSHDSACASA-N 1 0 286.401 0.524 50 0 CCAARO CNC(=O)c1ccc(/C=C\C(=O)N2CC[NH2+][C@@H](C)C2)cc1 ZINC000493264670 390121924 /nfs/dbraw/zinc/12/19/24/390121924.db2.gz FYOQPDYUOPESQK-JECSTDCCSA-N 1 0 287.363 0.880 50 0 CCAARO Cc1ccc(NC(=O)[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)c(=O)[nH]1 ZINC000585131770 390358639 /nfs/dbraw/zinc/35/86/39/390358639.db2.gz FUSQFVYUZPLVHC-PWSUYJOCSA-N 1 0 277.324 0.897 50 0 CCAARO CCS(=O)(=O)N1CCC(CCOC)([NH+](C)C)CC1 ZINC000575545533 390841296 /nfs/dbraw/zinc/84/12/96/390841296.db2.gz LBMYGRXLWXVJIC-UHFFFAOYSA-N 1 0 278.418 0.769 50 0 CCAARO CCNS(=O)(=O)CC[NH2+][C@H](C)CC(C)(C)OC ZINC000097032862 285601547 /nfs/dbraw/zinc/60/15/47/285601547.db2.gz DZVWTFQYHICEDV-SNVBAGLBSA-N 1 0 266.407 0.719 50 0 CCAARO COC[C@@H](O)C[N@H+](C)[C@H](C)C(=O)N1CCC(C)CC1 ZINC000096424659 397400433 /nfs/dbraw/zinc/40/04/33/397400433.db2.gz WFRVBHRNIPKIRM-OLZOCXBDSA-N 1 0 272.389 0.573 50 0 CCAARO C[C@@H]1CC(=O)N(C[C@@H](O)C[N@H+](C)Cc2ccccc2)C1=O ZINC000101510169 397403836 /nfs/dbraw/zinc/40/38/36/397403836.db2.gz WQWLEOLUNJUCOU-OCCSQVGLSA-N 1 0 290.363 0.874 50 0 CCAARO COC(=O)C[C@H](C)C(=O)N1CC[C@@H]([NH+]2CC=CC2)C1 ZINC000101626837 397403967 /nfs/dbraw/zinc/40/39/67/397403967.db2.gz XVYGWNXRARVFJN-NWDGAFQWSA-N 1 0 266.341 0.658 50 0 CCAARO CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@H]1[NH3+] ZINC000002512956 285883245 /nfs/dbraw/zinc/88/32/45/285883245.db2.gz AIZZFYPYPULRFL-RKDXNWHRSA-N 1 0 258.318 0.744 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2C[NH2+]CCO2)[C@H](c2ccccc2)CO1 ZINC000269211386 296878015 /nfs/dbraw/zinc/87/80/15/296878015.db2.gz HPNMHUNNXMMLIU-SNPRPXQTSA-N 1 0 290.363 0.963 50 0 CCAARO C[NH2+]CCCC(=O)c1c(N)n(C)n(-c2ccccc2)c1=O ZINC000008132319 170320567 /nfs/dbraw/zinc/32/05/67/170320567.db2.gz IGKCNBVBSOYGNT-UHFFFAOYSA-N 1 0 288.351 0.941 50 0 CCAARO Cn1c(=O)cc(NC2=[NH+]CCCCC2)n(C)c1=O ZINC000008754399 170354380 /nfs/dbraw/zinc/35/43/80/170354380.db2.gz GHGSRYSWVUWINP-UHFFFAOYSA-N 1 0 250.302 0.468 50 0 CCAARO Cn1nc(NCC2([NH+](C)C)CCCCC2)c(=O)n(C)c1=O ZINC000012751050 170507686 /nfs/dbraw/zinc/50/76/86/170507686.db2.gz CDVNLNKZGYTXJI-UHFFFAOYSA-N 1 0 295.387 0.155 50 0 CCAARO COC[C@H](C)[N@H+](C)Cc1cc(=O)n2nc(C)sc2n1 ZINC000048578127 411660916 /nfs/dbraw/zinc/66/09/16/411660916.db2.gz IRDIONZHIWCABC-QMMMGPOBSA-N 1 0 282.369 0.926 50 0 CCAARO CCN(C(=O)C[NH2+][C@H](C)Cn1cccn1)C1CC1 ZINC000049292908 411673574 /nfs/dbraw/zinc/67/35/74/411673574.db2.gz PMPGZUDIMDAZOD-LLVKDONJSA-N 1 0 250.346 0.872 50 0 CCAARO O=C(Cc1cc(F)ccc1F)NCCCN1CC[NH2+]CC1 ZINC000170047973 411731914 /nfs/dbraw/zinc/73/19/14/411731914.db2.gz MEPHIIJQHWKUJF-UHFFFAOYSA-N 1 0 297.349 0.919 50 0 CCAARO Cc1nc(N)nc(NCC[NH+]2CCC(CO)CC2)c1Cl ZINC000584895808 411834593 /nfs/dbraw/zinc/83/45/93/411834593.db2.gz AKFFXEICLBOKNX-UHFFFAOYSA-N 1 0 299.806 0.559 50 0 CCAARO O=C(NCCOc1ccccc1)[C@H]1C[NH2+]CCO1 ZINC000043801722 175107019 /nfs/dbraw/zinc/10/70/19/175107019.db2.gz RUUBINFYDAOSCB-GFCCVEGCSA-N 1 0 250.298 0.170 50 0 CCAARO [NH3+]C[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1 ZINC000044713452 175236155 /nfs/dbraw/zinc/23/61/55/175236155.db2.gz YFHHDBAFXYRWDK-RYUDHWBXSA-N 1 0 250.298 0.717 50 0 CCAARO CC(C)C[C@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(N)=O ZINC000055145666 175571534 /nfs/dbraw/zinc/57/15/34/175571534.db2.gz FHQWMALYJBMVMD-OLZOCXBDSA-N 1 0 277.368 0.573 50 0 CCAARO CCc1oc(C(=O)N2CNC(=O)C2)cc1C[NH+]1CCCC1 ZINC000055284670 175575379 /nfs/dbraw/zinc/57/53/79/175575379.db2.gz VURPOTSCTPOASI-UHFFFAOYSA-N 1 0 291.351 0.967 50 0 CCAARO COc1ccc(S(=O)(=O)N(C)[C@H]2CC[NH2+]C2)cc1F ZINC000071310312 176117273 /nfs/dbraw/zinc/11/72/73/176117273.db2.gz PETMGKKXXJQSTB-VIFPVBQESA-N 1 0 288.344 0.817 50 0 CCAARO CCCc1cc(CN(C)C(=O)[C@H]2C[NH2+]CCO2)[nH]n1 ZINC000071755503 176260866 /nfs/dbraw/zinc/26/08/66/176260866.db2.gz PASDEPMUWIMGRX-GFCCVEGCSA-N 1 0 266.345 0.309 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)NCc2ccco2)C[C@H]1C ZINC000071864219 176280853 /nfs/dbraw/zinc/28/08/53/176280853.db2.gz QLPLLPJEVCLDEY-CHWSQXEVSA-N 1 0 295.383 0.283 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)Nc2ccncc2)C[C@H]1C ZINC000071864617 176281540 /nfs/dbraw/zinc/28/15/40/176281540.db2.gz HVHRISYUIODRGS-CHWSQXEVSA-N 1 0 292.383 0.407 50 0 CCAARO Cc1ccccc1C(=O)N1CCO[C@@]2(C1)C[NH2+]CCOC2 ZINC000072125521 176320681 /nfs/dbraw/zinc/32/06/81/176320681.db2.gz XHZGIJLZLQIGON-MRXNPFEDSA-N 1 0 290.363 0.826 50 0 CCAARO NC(=O)c1cccc(C[C@H]2CC[N@H+](CCOCCO)C2)c1 ZINC000072149428 176326614 /nfs/dbraw/zinc/32/66/14/176326614.db2.gz UKGRMGKTNDDLTD-CQSZACIVSA-N 1 0 292.379 0.659 50 0 CCAARO O=C(C[N@@H+]1C[C@@H]2CC[C@H]1C2)N1CCn2cncc2C1 ZINC000072169539 176332362 /nfs/dbraw/zinc/33/23/62/176332362.db2.gz LOBXHPRAFOCYIF-NEPJUHHUSA-N 1 0 260.341 0.710 50 0 CCAARO Cc1ccc2c(c1)c(CNC(=O)[C@H]1C[NH2+]CCO1)nn2C ZINC000072169979 176332373 /nfs/dbraw/zinc/33/23/73/176332373.db2.gz JZNQZLPLTBQLNM-CQSZACIVSA-N 1 0 288.351 0.486 50 0 CCAARO CCN(Cc1noc(C2CCC2)n1)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000072171324 176332959 /nfs/dbraw/zinc/33/29/59/176332959.db2.gz XMWFGZDOVPBAPM-NSHDSACASA-N 1 0 294.355 0.674 50 0 CCAARO C[C@@H](Cn1cncn1)NC(=O)NCC[N@H+](C)C1CCCC1 ZINC000072274061 176355358 /nfs/dbraw/zinc/35/53/58/176355358.db2.gz ZCWDBTCPUQKITR-LBPRGKRZSA-N 1 0 294.403 0.840 50 0 CCAARO Cc1nc(S(=O)(=O)N2C[C@@H]3CCC[N@H+]3C[C@@H]2C)cn1C ZINC000072282385 176358803 /nfs/dbraw/zinc/35/88/03/176358803.db2.gz HGSYRPHAVLMIDV-JQWIXIFHSA-N 1 0 298.412 0.586 50 0 CCAARO CC[C@@H]1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CC[N@@H+]1C(C)C ZINC000077298264 177250364 /nfs/dbraw/zinc/25/03/64/177250364.db2.gz BLLCRAUTMRWAQN-SNVBAGLBSA-N 1 0 294.355 0.420 50 0 CCAARO CN(CCC[NH2+]C[C@]1(O)CNCCOC1)c1ccccc1 ZINC000077408000 177264021 /nfs/dbraw/zinc/26/40/21/177264021.db2.gz BDWAUCQVHIYYMM-INIZCTEOSA-N 1 0 293.411 0.453 50 0 CCAARO C[NH+](C)CCN1C(=O)CC[C@@]1(C)C(=O)NC1CCCC1 ZINC000021775935 544418871 /nfs/dbraw/zinc/41/88/71/544418871.db2.gz BLRQPVMVDUOAAT-HNNXBMFYSA-N 1 0 281.400 0.988 50 0 CCAARO C[NH+](C)[C@H]1CN(C(=O)/C=C/c2ccccc2)C[C@@H]1O ZINC000223272959 544824573 /nfs/dbraw/zinc/82/45/73/544824573.db2.gz AYSSYTQVXSBIAM-CFYKVZDHSA-N 1 0 260.337 0.833 50 0 CCAARO Cc1c[nH]c([C@@H](C)NC(=O)Cc2c(C)nc(C)[nH]c2=O)n1 ZINC000218942013 262348303 /nfs/dbraw/zinc/34/83/03/262348303.db2.gz LPGPFJKHGBSNSJ-SECBINFHSA-N 1 0 289.339 0.838 50 0 CCAARO OCc1cccc(C[C@H]2CC[N@@H+](C(CO)CO)C2)c1 ZINC000091933551 275050615 /nfs/dbraw/zinc/05/06/15/275050615.db2.gz POWJJNHCXJJLGN-CYBMUJFWSA-N 1 0 265.353 0.397 50 0 CCAARO CC(=O)N1CSC[C@H]1C(=O)N(C)C1CC[NH2+]CC1 ZINC000237087615 277015185 /nfs/dbraw/zinc/01/51/85/277015185.db2.gz OLFQARPCFICVRT-NSHDSACASA-N 1 0 271.386 0.118 50 0 CCAARO C[NH2+]Cc1c(C)nn([C@H]2CCS(=O)(=O)C2)c1C ZINC000004206858 277033438 /nfs/dbraw/zinc/03/34/38/277033438.db2.gz BYYKHXCNLUDEOJ-JTQLQIEISA-N 1 0 257.359 0.579 50 0 CCAARO CN1CCN(C(=O)C2([NH3+])CC2)C[C@@H]1c1ccccc1 ZINC000071767901 277088323 /nfs/dbraw/zinc/08/83/23/277088323.db2.gz GGQJCPLMIVXCAG-CYBMUJFWSA-N 1 0 259.353 0.993 50 0 CCAARO COCC[N@H+](C)C[C@H]1CCCN1C(=O)[C@H]1CCOC1 ZINC000106771843 277213915 /nfs/dbraw/zinc/21/39/15/277213915.db2.gz BMKDKNSNUJMASS-QWHCGFSZSA-N 1 0 270.373 0.592 50 0 CCAARO CC(C)[C@@H](C)NC(=O)C1CC[NH+]([C@@H](C)C(N)=O)CC1 ZINC000058299144 277732432 /nfs/dbraw/zinc/73/24/32/277732432.db2.gz RFFMKYHIWHETNA-MNOVXSKESA-N 1 0 269.389 0.733 50 0 CCAARO CC(C)(C)OC(=O)N1CC2(C1)[C@@H]([NH3+])CCS2(=O)=O ZINC000072267140 278380370 /nfs/dbraw/zinc/38/03/70/278380370.db2.gz WMBSIHWRPQTLQI-QMMMGPOBSA-N 1 0 276.358 0.122 50 0 CCAARO CC[NH+](CC)C[C@H](O)CN1C(=O)NC(C)(C)C1=O ZINC000000112246 279133024 /nfs/dbraw/zinc/13/30/24/279133024.db2.gz NVZJRQFSGFQQHN-VIFPVBQESA-N 1 0 257.334 0.020 50 0 CCAARO Cn1ccnc1C[C@@H]1CCCN(C(=O)[C@H]2CCC[NH2+]2)C1 ZINC000237889569 279374960 /nfs/dbraw/zinc/37/49/60/279374960.db2.gz ICLNZPMVDAVJDJ-QWHCGFSZSA-N 1 0 276.384 0.953 50 0 CCAARO O=C([C@@H]1CCC[NH2+]C1)N1CC[C@@](O)(C(F)(F)F)C1 ZINC000161818196 280087185 /nfs/dbraw/zinc/08/71/85/280087185.db2.gz DPLRXBSMHYGNNP-SCZZXKLOSA-N 1 0 266.263 0.512 50 0 CCAARO C[NH+](C)[C@H]1CCCN(C(=O)CCn2ccnn2)CC1 ZINC000331532761 289369333 /nfs/dbraw/zinc/36/93/33/289369333.db2.gz SMYMNOSQEQUNFO-LBPRGKRZSA-N 1 0 265.361 0.611 50 0 CCAARO C[C@H](C[S@](C)=O)[NH2+]Cc1cnc(N(C)C)n1C ZINC000168787274 289741923 /nfs/dbraw/zinc/74/19/23/289741923.db2.gz JOGFADDMOWEJRF-VVVCHXIZSA-N 1 0 258.391 0.343 50 0 CCAARO Cc1nc(C)c(C)c(N2CCN3CC[N@@H+](C)C[C@H]3C2)n1 ZINC000107670508 293226991 /nfs/dbraw/zinc/22/69/91/293226991.db2.gz PDAGTAXHIKHDOX-AWEZNQCLSA-N 1 0 275.400 0.838 50 0 CCAARO [NH3+]CCO[C@H]1C[C@@H](O)C12CCN(C(=O)c1ccoc1)CC2 ZINC000091493647 295235251 /nfs/dbraw/zinc/23/52/51/295235251.db2.gz VHIKBIDKRHWFSZ-OLZOCXBDSA-N 1 0 294.351 0.611 50 0 CCAARO [NH3+]C[C@H]1CCCCN1C(=O)COCC(F)(F)F ZINC000226232757 295265054 /nfs/dbraw/zinc/26/50/54/295265054.db2.gz GXFIQCVEVMGJGN-MRVPVSSYSA-N 1 0 254.252 0.905 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)[C@H]1Cc2cccc(F)c2O1 ZINC000126386793 300322100 /nfs/dbraw/zinc/32/21/00/300322100.db2.gz ANYDEZQHWONQBL-JOYOIKCWSA-N 1 0 264.300 0.950 50 0 CCAARO Cn1ccnc1[C@@H]1C[NH2+]CCN1CC1CCOCC1 ZINC000261661822 302998410 /nfs/dbraw/zinc/99/84/10/302998410.db2.gz BAGIGYAXHHNLFT-ZDUSSCGKSA-N 1 0 264.373 0.793 50 0 CCAARO C[N@H+](CCn1cc[nH]c1=O)Cc1cccc(-c2nn[nH]n2)c1 ZINC000243957108 328042222 /nfs/dbraw/zinc/04/22/22/328042222.db2.gz CFUMOGMHFGSUCM-UHFFFAOYSA-N 1 0 299.338 0.489 50 0 CCAARO CCN(CC[NH+](C)C)C(=O)N[C@H](C)c1ncnn1CC ZINC000534576110 328309875 /nfs/dbraw/zinc/30/98/75/328309875.db2.gz RUIDTDFQSBJUAX-LLVKDONJSA-N 1 0 282.392 0.952 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cnc(-c2ccccn2)nc1 ZINC000534581189 328311777 /nfs/dbraw/zinc/31/17/77/328311777.db2.gz YRTWPSKLRDWMJP-STQMWFEESA-N 1 0 299.334 0.255 50 0 CCAARO Cc1cc(C(F)(F)F)nc(CNC(=O)[C@@H]2C=CC[NH2+]2)n1 ZINC000534585445 328315009 /nfs/dbraw/zinc/31/50/09/328315009.db2.gz KNTORCSTQXOAOV-QMMMGPOBSA-N 1 0 286.257 0.948 50 0 CCAARO O=C(CCc1ccncc1)N1C[C@@H]2[NH2+]CCO[C@H]2C1 ZINC000534592629 328318651 /nfs/dbraw/zinc/31/86/51/328318651.db2.gz LEVOPGJXHCSAHD-STQMWFEESA-N 1 0 261.325 0.213 50 0 CCAARO COc1cc(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)ccn1 ZINC000534633562 328332611 /nfs/dbraw/zinc/33/26/11/328332611.db2.gz HRGYXXYAEZKLSK-STQMWFEESA-N 1 0 291.351 0.683 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)c2cccc(-c3ncc[nH]3)c2)CCO1 ZINC000534666254 328345423 /nfs/dbraw/zinc/34/54/23/328345423.db2.gz BYVLTBHRUJXHHO-ZDUSSCGKSA-N 1 0 286.335 0.876 50 0 CCAARO O=C(CCCN1CCOCC1)N1C[C@H]2CC[C@@H](C1)[NH2+]C2 ZINC000534672593 328348341 /nfs/dbraw/zinc/34/83/41/328348341.db2.gz AZXSQXAIAUFMBK-KBPBESRZSA-N 1 0 281.400 0.309 50 0 CCAARO O=C(C[NH2+]C[C@H]1CCCO1)NC[C@@H](O)c1ccccc1F ZINC000269258297 330067998 /nfs/dbraw/zinc/06/79/98/330067998.db2.gz YDVBHFBEXPMNHF-BXUZGUMPSA-N 1 0 296.342 0.744 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CCC1CCCC1 ZINC000067981862 524088686 /nfs/dbraw/zinc/08/86/86/524088686.db2.gz WBIHJCXNZJKXAZ-NEPJUHHUSA-N 1 0 267.373 0.631 50 0 CCAARO C[NH+](C)[C@@H]1C[C@@H](Nc2nccn3cnnc23)C1(C)C ZINC000585092170 545102548 /nfs/dbraw/zinc/10/25/48/545102548.db2.gz IBNQNHCOKMNHNI-NXEZZACHSA-N 1 0 260.345 0.687 50 0 CCAARO CC(C)([NH3+])C(=O)Nc1c[nH]cc(Br)c1=O ZINC000423763192 527239178 /nfs/dbraw/zinc/23/91/78/527239178.db2.gz PIJKGJLSAJSSID-UHFFFAOYSA-N 1 0 274.118 0.813 50 0 CCAARO CSCC(=O)N1CCC2(CC1)C(=O)NCCC[N@H+]2C ZINC000670450645 545235829 /nfs/dbraw/zinc/23/58/29/545235829.db2.gz KPQMVLPELCVFNB-UHFFFAOYSA-N 1 0 285.413 0.162 50 0 CCAARO CNC(=O)CCC(C)(C)NC(=O)[C@H](C)[NH+]1CCCC1 ZINC000670454386 545236198 /nfs/dbraw/zinc/23/61/98/545236198.db2.gz FDSXXICNXGAMNK-NSHDSACASA-N 1 0 269.389 0.892 50 0 CCAARO CC1(C)CN(C(=O)c2ccccc2OCC(N)=O)CC[NH2+]1 ZINC000423708626 529107353 /nfs/dbraw/zinc/10/73/53/529107353.db2.gz MWBGJSHQXKMZAK-UHFFFAOYSA-N 1 0 291.351 0.375 50 0 CCAARO COCc1ccc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000361969222 536775093 /nfs/dbraw/zinc/77/50/93/536775093.db2.gz WTXGVMGOXKNGIV-STQMWFEESA-N 1 0 264.325 0.172 50 0 CCAARO [NH3+][C@H]1COC[C@H]1Oc1cnn(Cc2ncc(C3CC3)o2)c1 ZINC000685942664 545871282 /nfs/dbraw/zinc/87/12/82/545871282.db2.gz LELSEEXONQMJHR-WCQYABFASA-N 1 0 290.323 0.902 50 0 CCAARO O=c1cc([C@H]2C[C@@H]([NH2+]C(CO)CO)C2)nc(C2CC2)[nH]1 ZINC000253534979 566831410 /nfs/dbraw/zinc/83/14/10/566831410.db2.gz ABKCLXSTRFIQEQ-AOOOYVTPSA-N 1 0 279.340 0.248 50 0 CCAARO COc1ccc(CN(C)C(=O)CNCC[NH3+])cc1C ZINC000888096377 617246899 /nfs/dbraw/zinc/24/68/99/617246899.db2.gz FEWULWNMRQNHRK-UHFFFAOYSA-N 1 0 265.357 0.510 50 0 CCAARO COc1cccc(OC2CN(C(=O)[C@@H]3C=CC[NH2+]3)C2)c1 ZINC000952971654 617306117 /nfs/dbraw/zinc/30/61/17/617306117.db2.gz OSFXSVYQXXCNFB-AWEZNQCLSA-N 1 0 274.320 0.813 50 0 CCAARO CC1(C)CNC(=O)[C@@H]1[NH2+]CCCNC(=O)c1cccs1 ZINC000863982381 614691217 /nfs/dbraw/zinc/69/12/17/614691217.db2.gz HARMQYUDPJQENE-NSHDSACASA-N 1 0 295.408 0.982 50 0 CCAARO [NH3+]C[C@@H]1CCN(Cc2cnc(N3CCOCC3)nc2)C1 ZINC000067673874 623120912 /nfs/dbraw/zinc/12/09/12/623120912.db2.gz WCVUEIKGWNSKDN-LBPRGKRZSA-N 1 0 277.372 0.094 50 0 CCAARO O=C(N[C@@H](CO)c1ccccc1)[C@]1(F)CC[NH2+]C1 ZINC000888096299 631289779 /nfs/dbraw/zinc/28/97/79/631289779.db2.gz SJFJLRSWCWAOIN-AAEUAGOBSA-N 1 0 252.289 0.538 50 0 CCAARO C[C@H](c1ccon1)N(C)C(=O)[C@H]1CCC[N@H+](CC(N)=O)C1 ZINC000952964295 649613543 /nfs/dbraw/zinc/61/35/43/649613543.db2.gz PDCJEIQGSZOQMR-MNOVXSKESA-N 1 0 294.355 0.391 50 0 CCAARO Cc1nn(CCO)c(C)c1CNC[C@@]1(C)CC[N@@H+](C)C1 ZINC000952978880 649613884 /nfs/dbraw/zinc/61/38/84/649613884.db2.gz UBXRQEHFLVFHGN-OAHLLOKOSA-N 1 0 280.416 0.924 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)N2Cc3ccccc3C2)C1 ZINC000952984113 649614917 /nfs/dbraw/zinc/61/49/17/649614917.db2.gz OFPWYRBBGCEPJU-AWEZNQCLSA-N 1 0 287.363 0.726 50 0 CCAARO Cn1cncc1[C@@H]([NH3+])[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 ZINC000958528224 649810371 /nfs/dbraw/zinc/81/03/71/649810371.db2.gz OVJSIPKKDRUTID-RISCZKNCSA-N 1 0 296.371 0.792 50 0 CCAARO CCOc1cc(N2C[C@@H]3OCC[N@H+](C)[C@H]3C2)ncn1 ZINC000253369921 719439705 /nfs/dbraw/zinc/43/97/05/719439705.db2.gz JVWORGLHWKDCDP-QWRGUYRKSA-N 1 0 264.329 0.395 50 0 CCAARO O=C(C[NH+]1CCCCCC1)NCCN1CCOCC1 ZINC000242461679 800737325 /nfs/dbraw/zinc/73/73/25/800737325.db2.gz BQXHKCHSFPQUPB-UHFFFAOYSA-N 1 0 269.389 0.311 50 0 CCAARO Cc1cccc(N2CCN(C[C@@]3(O)CC[NH2+]C3)CC2)c1 ZINC000694135305 811349781 /nfs/dbraw/zinc/34/97/81/811349781.db2.gz OKROROKCLULMSK-MRXNPFEDSA-N 1 0 275.396 0.841 50 0 CCAARO CC[N@@H+]1CCCC[C@@H]1C(=O)NC[C@H](O)c1nccn1C ZINC000039500766 811428495 /nfs/dbraw/zinc/42/84/95/811428495.db2.gz OUUPUFBBIBINGK-NEPJUHHUSA-N 1 0 280.372 0.444 50 0 CCAARO Cc1cc(=O)c(C(=O)N2CC[N@@H+]3CCC[C@@H]3C2)cn1C ZINC000426419922 812794903 /nfs/dbraw/zinc/79/49/03/812794903.db2.gz HIBWQOQCBBDRHB-GFCCVEGCSA-N 1 0 275.352 0.614 50 0 CCAARO CC(=O)NCc1cc2n(n1)CCN(C[C@H]1CCC(=O)O1)C2 ZINC000426503063 812838400 /nfs/dbraw/zinc/83/84/00/812838400.db2.gz DYHGBXHDQXREEV-CYBMUJFWSA-N 1 0 292.339 0.040 50 0 CCAARO C[C@H]1CCCC[N@@H+]1C1CN(C(=O)Cc2n[nH]c(=O)[n-]2)C1 ZINC000426498793 812840496 /nfs/dbraw/zinc/84/04/96/812840496.db2.gz YCWLPBBZGLYYND-VIFPVBQESA-N 1 0 279.344 0.138 50 0 CCAARO O=C(NCc1nc[nH]n1)N1CCC[C@]2(CC[NH2+]C2)C1 ZINC000426612201 812919164 /nfs/dbraw/zinc/91/91/64/812919164.db2.gz BISDEARCKJQKKC-GFCCVEGCSA-N 1 0 264.333 0.090 50 0 CCAARO CC(C)(CN1CCOCC1)C[N@@H+]1CCO[C@H](CCO)C1 ZINC000032534827 816300922 /nfs/dbraw/zinc/30/09/22/816300922.db2.gz MBIUTTSCOPWNAS-CQSZACIVSA-N 1 0 286.416 0.428 50 0 CCAARO CN1CCC[C@](O)(C[NH2+]Cc2cnc3ccccn23)C1=O ZINC000064157901 820302496 /nfs/dbraw/zinc/30/24/96/820302496.db2.gz NIINICCVWUPSSA-HNNXBMFYSA-N 1 0 288.351 0.407 50 0 CCAARO C[C@@H](CNS(=O)(=O)C1CC1)[NH2+]C1(C2CC2)CC1 ZINC000821826825 821469286 /nfs/dbraw/zinc/46/92/86/821469286.db2.gz QSQHYLSBKYICPG-VIFPVBQESA-N 1 0 258.387 0.989 50 0 CCAARO CC[NH+]1CCN(CC(=O)NCCNc2cccnc2)CC1 ZINC000823112757 821508529 /nfs/dbraw/zinc/50/85/29/821508529.db2.gz COLVVUXBOSLATH-UHFFFAOYSA-N 1 0 291.399 0.247 50 0 CCAARO CCc1nccn1C[C@@H](C)[NH2+]C1CCN(CC(N)=O)CC1 ZINC000823557307 821524476 /nfs/dbraw/zinc/52/44/76/821524476.db2.gz MIECJWIUUSEBIZ-GFCCVEGCSA-N 1 0 293.415 0.373 50 0 CCAARO C[NH+](C)C[C@@H]1COCCN(S(=O)(=O)c2cccnc2)C1 ZINC000823690050 821531440 /nfs/dbraw/zinc/53/14/40/821531440.db2.gz KJVRHVKUAUMGRW-LBPRGKRZSA-N 1 0 299.396 0.280 50 0 CCAARO COCC[C@@H]1C[N@H+](CC(C)(C)N2CCOCC2)CCO1 ZINC000824384132 821628919 /nfs/dbraw/zinc/62/89/19/821628919.db2.gz MZHUBKFYZYOSQQ-CQSZACIVSA-N 1 0 286.416 0.835 50 0 CCAARO O=C(c1cncc(F)c1)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000826630301 821668141 /nfs/dbraw/zinc/66/81/41/821668141.db2.gz KEJBGSFXLOWMNJ-KBPBESRZSA-N 1 0 293.342 0.892 50 0 CCAARO O=C(NCCn1cncn1)C1([NH+]2CCCC2)CCCC1 ZINC000827661327 821686671 /nfs/dbraw/zinc/68/66/71/821686671.db2.gz QGJMGMKLODLKNP-UHFFFAOYSA-N 1 0 277.372 0.803 50 0 CCAARO CN(C)C(=O)NCC(=O)N(C)C[C@@H]1CC[N@H+](C)C1(C)C ZINC000827881257 821703726 /nfs/dbraw/zinc/70/37/26/821703726.db2.gz TZKCBLARLAPEOR-NSHDSACASA-N 1 0 284.404 0.446 50 0 CCAARO Cc1nonc1CC(=O)NCCC[N@@H+]1CCCC[C@@H]1CO ZINC000828710813 821810383 /nfs/dbraw/zinc/81/03/83/821810383.db2.gz JEGVIBAMPZNXKK-GFCCVEGCSA-N 1 0 296.371 0.274 50 0 CCAARO C[N@@H+]1C[C@H]2[C@@H](C1)[C@@H]2NC(=O)c1ccc(C(N)=O)cc1 ZINC000585080859 839578644 /nfs/dbraw/zinc/57/86/44/839578644.db2.gz XCNPIDUKPXJXTA-GDNZZTSVSA-N 1 0 259.309 0.075 50 0 CCAARO O=C(C[NH2+][C@@H]1CCC(=O)NC12CCC2)NCC(F)F ZINC000952845326 841566923 /nfs/dbraw/zinc/56/69/23/841566923.db2.gz TWKXDWKNADBLOP-MRVPVSSYSA-N 1 0 275.299 0.159 50 0 CCAARO C[NH2+]C[C@@H](O)[C@H](C)C(=O)N(C)CCOc1ccccc1F ZINC000952883518 841589370 /nfs/dbraw/zinc/58/93/70/841589370.db2.gz MXBQSRUYMBQXSD-WCQYABFASA-N 1 0 298.358 0.879 50 0 CCAARO C[NH2+]C[C@H](O)[C@H](C)C(=O)N(C)CCOc1ccccc1F ZINC000952883512 841589536 /nfs/dbraw/zinc/58/95/36/841589536.db2.gz MXBQSRUYMBQXSD-AAEUAGOBSA-N 1 0 298.358 0.879 50 0 CCAARO COC(=O)c1cncc(N2CC[C@@H]([NH+](C)C)[C@H]2C)n1 ZINC000389222571 853989207 /nfs/dbraw/zinc/98/92/07/853989207.db2.gz WXANPABNSPRDFV-MWLCHTKSSA-N 1 0 264.329 0.792 50 0 CCAARO Cc1cccc(=O)n1CCC(=O)N1CCCC[C@H]([NH3+])C1 ZINC000082086523 177919060 /nfs/dbraw/zinc/91/90/60/177919060.db2.gz WJEHRJPOWZSMTI-ZDUSSCGKSA-N 1 0 277.368 0.887 50 0 CCAARO Cn1ccc2c1cccc2C(=O)N1CC[C@@H]([NH3+])[C@H](O)C1 ZINC000082134590 177923323 /nfs/dbraw/zinc/92/33/23/177923323.db2.gz LZOCYUAAGPUJSU-TZMCWYRMSA-N 1 0 273.336 0.712 50 0 CCAARO CN(C)C(=O)C[NH2+][C@H](CNC(=O)OC(C)(C)C)C1CC1 ZINC000185229226 230395800 /nfs/dbraw/zinc/39/58/00/230395800.db2.gz QWXZTFNBSJOHOF-LLVKDONJSA-N 1 0 285.388 0.968 50 0 CCAARO Cn1c(SCCCO)nnc1[C@H]1CCC[NH2+]C1 ZINC000426478630 230419563 /nfs/dbraw/zinc/41/95/63/230419563.db2.gz AMANCONMWOIIQK-VIFPVBQESA-N 1 0 256.375 0.757 50 0 CCAARO COc1cccn(CC(=O)N2CCC[C@H]([NH3+])CC2)c1=O ZINC000095530392 185005160 /nfs/dbraw/zinc/00/51/60/185005160.db2.gz RNVNTTLLCWGCJE-NSHDSACASA-N 1 0 279.340 0.197 50 0 CCAARO CCc1ncnc(N2CCC([NH2+]CCO)CC2)c1F ZINC000092689467 349502698 /nfs/dbraw/zinc/50/26/98/349502698.db2.gz AAURMAFZOQJORN-UHFFFAOYSA-N 1 0 268.336 0.729 50 0 CCAARO C[C@H]1CN(C(=O)C[N@H+](C)CCCn2ccnc2)C[C@H](C)O1 ZINC000095977333 185051984 /nfs/dbraw/zinc/05/19/84/185051984.db2.gz HJQUWLSHHRYQOP-KBPBESRZSA-N 1 0 294.399 0.841 50 0 CCAARO O[C@]12CC[NH2+]C[C@H]1CN(c1ncccc1F)CC2 ZINC000095374485 349603811 /nfs/dbraw/zinc/60/38/11/349603811.db2.gz ABPOSXDTDHJDDG-GWCFXTLKSA-N 1 0 251.305 0.771 50 0 CCAARO Cc1nnc(CCNC(=O)CC[C@H]2CCC[N@@H+](C)C2)[nH]1 ZINC000095369776 349603986 /nfs/dbraw/zinc/60/39/86/349603986.db2.gz SRNIVCCVEIGPAJ-GFCCVEGCSA-N 1 0 279.388 0.894 50 0 CCAARO COCC[N@@H+]1C[C@H]2CC[C@@H]1CN(C(=O)c1cc[nH]n1)C2 ZINC000095366884 349604072 /nfs/dbraw/zinc/60/40/72/349604072.db2.gz FYKJEMSRRXSHQG-VXGBXAGGSA-N 1 0 278.356 0.593 50 0 CCAARO CCCc1noc([C@H]2CC(=O)N(CC[NH+](C)C)C2)n1 ZINC000095367775 349604227 /nfs/dbraw/zinc/60/42/27/349604227.db2.gz TXQSXTKCWRXBOY-JTQLQIEISA-N 1 0 266.345 0.900 50 0 CCAARO CN(CC1CCC1)C(=O)NCCC[N@@H+]1CCC[C@@H]1C(N)=O ZINC000095395176 349607307 /nfs/dbraw/zinc/60/73/07/349607307.db2.gz DGQSTMXCCFMRQM-CYBMUJFWSA-N 1 0 296.415 0.768 50 0 CCAARO O=C(NCCCCN1CCCCC1=O)[C@@H]1CCC[NH2+]1 ZINC000097001977 185150620 /nfs/dbraw/zinc/15/06/20/185150620.db2.gz VNWGOORZNOWJMX-LBPRGKRZSA-N 1 0 267.373 0.647 50 0 CCAARO COC(=O)[C@]12CCC[C@@H]1C[N@H+](CC(=O)NC1CC1)C2 ZINC000097082986 349626968 /nfs/dbraw/zinc/62/69/68/349626968.db2.gz OJARMSNEUAHLQN-YGRLFVJLSA-N 1 0 266.341 0.540 50 0 CCAARO c1nnc2nccc(N3CC[NH+](C[C@@H]4CCOC4)CC3)n12 ZINC000097529107 349643546 /nfs/dbraw/zinc/64/35/46/349643546.db2.gz CUGQVGHJTRFSMJ-LBPRGKRZSA-N 1 0 288.355 0.283 50 0 CCAARO NC(=O)Cc1cccc(NC(=O)NCC[NH+]2CCCC2)c1 ZINC000097744795 349646340 /nfs/dbraw/zinc/64/63/40/349646340.db2.gz QSUAEZGXPPBJHB-UHFFFAOYSA-N 1 0 290.367 0.932 50 0 CCAARO Cc1cc(N2CC[N@@H+](C)[C@@]3(C2)CCNC(=O)CC3)ncn1 ZINC000107656415 349740173 /nfs/dbraw/zinc/74/01/73/349740173.db2.gz ZRLUUEXLWKFBOF-OAHLLOKOSA-N 1 0 289.383 0.576 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1ccc(C(N)=O)s1 ZINC000126413067 187238066 /nfs/dbraw/zinc/23/80/66/187238066.db2.gz YJBYQGSENHBDBF-ZETCQYMHSA-N 1 0 253.327 0.281 50 0 CCAARO CC(=O)NCc1ccc(C(=O)N2CC[NH2+]C[C@@H]2C)s1 ZINC000126436514 187239526 /nfs/dbraw/zinc/23/95/26/187239526.db2.gz DFTBVPPVAULLRM-VIFPVBQESA-N 1 0 281.381 0.818 50 0 CCAARO Cc1c[nH]cc1C(=O)N[C@@H](CO)C[NH+]1CCCCC1 ZINC000413802160 301031656 /nfs/dbraw/zinc/03/16/56/301031656.db2.gz GSBPNDDWGYQQHH-GFCCVEGCSA-N 1 0 265.357 0.900 50 0 CCAARO COCC1(C(=O)NC[C@H]2CN(C)CCO2)CCC1 ZINC000367261169 232291444 /nfs/dbraw/zinc/29/14/44/232291444.db2.gz XAGMDPIXMZSKLD-NSHDSACASA-N 1 0 256.346 0.250 50 0 CCAARO O=C(C[NH2+]C[C@H]1CCCO1)N1CC(=O)Nc2ccccc21 ZINC000002655711 347970355 /nfs/dbraw/zinc/97/03/55/347970355.db2.gz FMVCOHMGTVWUKK-LLVKDONJSA-N 1 0 289.335 0.740 50 0 CCAARO O=C(C[NH2+]C[C@@H]1CCCO1)N1CC(=O)Nc2ccccc21 ZINC000002655712 347970453 /nfs/dbraw/zinc/97/04/53/347970453.db2.gz FMVCOHMGTVWUKK-NSHDSACASA-N 1 0 289.335 0.740 50 0 CCAARO Nc1nonc1C(=O)NCC[NH2+]Cc1ccc(Cl)cc1 ZINC000002860495 347973870 /nfs/dbraw/zinc/97/38/70/347973870.db2.gz LDGMYGVYQCEUHE-UHFFFAOYSA-N 1 0 295.730 0.825 50 0 CCAARO CCOc1ccc(C[NH+](CCO)CCO)cc1C(=O)OC ZINC000000213657 347942486 /nfs/dbraw/zinc/94/24/86/347942486.db2.gz WXCWKMKSNGJMJE-UHFFFAOYSA-N 1 0 297.351 0.659 50 0 CCAARO C[C@H](CCc1ccccc1)[N@H+](C[C@@H](O)CO)C[C@H](O)CO ZINC000006201935 348004736 /nfs/dbraw/zinc/00/47/36/348004736.db2.gz PDMNKRKXSRNWIZ-BMFZPTHFSA-N 1 0 297.395 0.016 50 0 CCAARO COc1ccc(CNC(=O)C[NH2+]CCCO)cc1 ZINC000003440414 347982844 /nfs/dbraw/zinc/98/28/44/347982844.db2.gz OLWJQSLWSLFLMJ-UHFFFAOYSA-N 1 0 252.314 0.283 50 0 CCAARO CO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H]([NH3+])[C@H]1N ZINC000019798838 348071058 /nfs/dbraw/zinc/07/10/58/348071058.db2.gz AIOJNMKYPYMIQY-FAYOZSNISA-N 1 0 280.324 0.127 50 0 CCAARO CC[NH+]1CCN(c2ccccc2-n2cnnn2)CC1 ZINC000015085301 348038570 /nfs/dbraw/zinc/03/85/70/348038570.db2.gz WCGBPCFFUAKAOL-UHFFFAOYSA-N 1 0 258.329 0.804 50 0 CCAARO [NH3+]Cc1sccc1S(=O)(=O)N1CCOCC1 ZINC000015424086 348041494 /nfs/dbraw/zinc/04/14/94/348041494.db2.gz ZFHMDFJDXBKLAM-UHFFFAOYSA-N 1 0 262.356 0.228 50 0 CCAARO NC(=O)NC(=O)CN1CCC[N@H+](Cc2cccs2)CC1 ZINC000030210498 348117828 /nfs/dbraw/zinc/11/78/28/348117828.db2.gz FTFGMNZLLLRPIA-UHFFFAOYSA-N 1 0 296.396 0.451 50 0 CCAARO C[NH+]1CCC2(CC1)NC(=O)N(CN1CCCC1)C2=O ZINC000023584175 348085963 /nfs/dbraw/zinc/08/59/63/348085963.db2.gz UZRYRISAZFYDGZ-UHFFFAOYSA-N 1 0 266.345 0.056 50 0 CCAARO COCC[N@H+](C)CCCNC(=O)c1cnn(C)c1 ZINC000041967309 348263238 /nfs/dbraw/zinc/26/32/38/348263238.db2.gz FCCZDOAJNOJHDZ-UHFFFAOYSA-N 1 0 254.334 0.118 50 0 CCAARO Cc1cccc(S(=O)(=O)N2CC[C@H](C[NH3+])C2)c1 ZINC000050246493 348471781 /nfs/dbraw/zinc/47/17/81/348471781.db2.gz VBIYRNNHCXRBRR-LLVKDONJSA-N 1 0 254.355 0.964 50 0 CCAARO Cn1ccc(CN2CC[NH+](CC3CC3)CC2)cc1=O ZINC000052165659 348506517 /nfs/dbraw/zinc/50/65/17/348506517.db2.gz YOEMIYLIMZIELN-UHFFFAOYSA-N 1 0 261.369 0.913 50 0 CCAARO CCOC(=O)CN(C)c1ncc(C[NH2+][C@@H]2CCOC2)cn1 ZINC000055269900 348574334 /nfs/dbraw/zinc/57/43/34/348574334.db2.gz OEKKORSRUMPHLZ-GFCCVEGCSA-N 1 0 294.355 0.354 50 0 CCAARO COCC[N@@H+](Cc1ccc(C)cc1)C[C@H](O)CO ZINC000055342098 348576205 /nfs/dbraw/zinc/57/62/05/348576205.db2.gz VLKKNGJSHZWGSP-AWEZNQCLSA-N 1 0 253.342 0.797 50 0 CCAARO O=C(CC[NH+]1CCCCCCC1)NCCN1CCNC1=O ZINC000055401090 348576630 /nfs/dbraw/zinc/57/66/30/348576630.db2.gz FCYYKIPJUQGEDV-UHFFFAOYSA-N 1 0 296.415 0.784 50 0 CCAARO C[NH+](C)CCNC(=O)c1ccc2c(c1)NC(=O)CO2 ZINC000060781245 348647675 /nfs/dbraw/zinc/64/76/75/348647675.db2.gz BKYGLYAVXDCRJF-UHFFFAOYSA-N 1 0 263.297 0.958 50 0 CCAARO COc1c(C[NH2+][C@@H](C)CN2CCCC2=O)c(C)nn1C ZINC000058426857 348627440 /nfs/dbraw/zinc/62/74/40/348627440.db2.gz IXADPDDZYWCAFH-JTQLQIEISA-N 1 0 280.372 0.838 50 0 CCAARO CC[N@H+](C)CCNC(=O)[C@H]1CC(=O)N(C(C)C)C1 ZINC000065407655 348714283 /nfs/dbraw/zinc/71/42/83/348714283.db2.gz NHIXPXLLUMIDRB-NSHDSACASA-N 1 0 255.362 0.311 50 0 CCAARO C[N@@H+]1C[C@H](NC(=O)/C=C/c2ccccc2)C[C@H]1CO ZINC000065421484 348715801 /nfs/dbraw/zinc/71/58/01/348715801.db2.gz CABQXKGSLJZKPV-NCRJZKAISA-N 1 0 260.337 0.881 50 0 CCAARO C[C@@H](CNC(=O)c1nn(C)c(=O)c2ccccc21)[NH+](C)C ZINC000065449475 348716691 /nfs/dbraw/zinc/71/66/91/348716691.db2.gz LLQLSWQPVMIBEJ-JTQLQIEISA-N 1 0 288.351 0.613 50 0 CCAARO O=C(Cc1ccccc1)[C@H]1CCC[N@@H+](C(CO)CO)C1 ZINC000065376191 348711637 /nfs/dbraw/zinc/71/16/37/348711637.db2.gz OSHLYQVPZYOAIY-AWEZNQCLSA-N 1 0 277.364 0.863 50 0 CCAARO C[C@@H](C(=O)N(C)C)[N@H+](C)CC(C)(C)N1CCOCC1 ZINC000067513496 348776940 /nfs/dbraw/zinc/77/69/40/348776940.db2.gz FBHHTMUXCPAFJR-LBPRGKRZSA-N 1 0 271.405 0.506 50 0 CCAARO O=C1NC(=O)[C@@](Cc2ccc(F)cc2)(C2CC[NH2+]CC2)N1 ZINC000067714356 348782286 /nfs/dbraw/zinc/78/22/86/348782286.db2.gz KXAJDLALJZIERU-OAHLLOKOSA-N 1 0 291.326 0.946 50 0 CCAARO CCc1ccccc1OC1CN(C(=O)[C@@H]2C[C@@H]([NH3+])CN2)C1 ZINC000067725744 348783377 /nfs/dbraw/zinc/78/33/77/348783377.db2.gz RJDLERVQTGMLMX-OCCSQVGLSA-N 1 0 289.379 0.528 50 0 CCAARO Cc1cc(N2CC[NH+](CCO)CC2)nc(-c2ccncc2)n1 ZINC000068873733 348824308 /nfs/dbraw/zinc/82/43/08/348824308.db2.gz PPPNBXAKGJRPQS-UHFFFAOYSA-N 1 0 299.378 0.961 50 0 CCAARO CCOCCC[NH2+][C@@H](C)C(=O)N1CCN(CC)CC1 ZINC000069351487 348842054 /nfs/dbraw/zinc/84/20/54/348842054.db2.gz YDIHMBMEDOQRRG-ZDUSSCGKSA-N 1 0 271.405 0.555 50 0 CCAARO Cn1cc(C[NH2+][C@@H]2CCCN(c3cccnn3)C2)cn1 ZINC000069775357 348860185 /nfs/dbraw/zinc/86/01/85/348860185.db2.gz DCCITGKLNBHXPH-CYBMUJFWSA-N 1 0 272.356 0.969 50 0 CCAARO CC[C@@H]1CN([C@@H]2CCOC2=O)CC[N@@H+]1CCOC ZINC000069842176 348863181 /nfs/dbraw/zinc/86/31/81/348863181.db2.gz UHIUFGNBIZVZLH-VXGBXAGGSA-N 1 0 256.346 0.345 50 0 CCAARO C[C@H]([C@H](C)[NH2+]CCC(=O)N1CCOCC1)n1cccn1 ZINC000069920187 348866194 /nfs/dbraw/zinc/86/61/94/348866194.db2.gz WWHPYIIWBHVEBL-QWHCGFSZSA-N 1 0 280.372 0.671 50 0 CCAARO CC(C)c1nc(CN2CCO[C@H](C[NH+](C)C)C2)no1 ZINC000069951064 348867661 /nfs/dbraw/zinc/86/76/61/348867661.db2.gz LMPXKTRQLVDEIQ-LLVKDONJSA-N 1 0 268.361 0.955 50 0 CCAARO C[NH+](C)CCNC(=O)C[C@@H](O)C(Cl)(Cl)Cl ZINC000071771554 348910871 /nfs/dbraw/zinc/91/08/71/348910871.db2.gz RORCYAUIGXZANC-ZCFIWIBFSA-N 1 0 277.579 0.785 50 0 CCAARO CC1CC[NH+](C[C@@H](O)CN2CCc3cncnc3C2)CC1 ZINC000072253895 348916902 /nfs/dbraw/zinc/91/69/02/348916902.db2.gz JINSZXQLTLPAMS-OAHLLOKOSA-N 1 0 290.411 0.928 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)Nc2nnc(C)s2)c1 ZINC000072253183 348917220 /nfs/dbraw/zinc/91/72/20/348917220.db2.gz FYVWIICVDDPCGR-VIFPVBQESA-N 1 0 294.384 0.968 50 0 CCAARO CSC[C@H]1CC[N@H+](CCCNS(C)(=O)=O)C1 ZINC000072292493 348920460 /nfs/dbraw/zinc/92/04/60/348920460.db2.gz NNTVLQFLJDHCHB-JTQLQIEISA-N 1 0 266.432 0.611 50 0 CCAARO O=[S@@](CC[NH2+][C@H]1CCc2ncnn2C1)c1ccccc1 ZINC000075603454 349040750 /nfs/dbraw/zinc/04/07/50/349040750.db2.gz RDJWOAWKRZVPNX-FKIZINRSSA-N 1 0 290.392 0.990 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(C[C@@H](O)c2cccc(F)c2)CC1 ZINC000075132659 349023955 /nfs/dbraw/zinc/02/39/55/349023955.db2.gz OOAATVMBLHIVCC-IUODEOHRSA-N 1 0 282.359 0.858 50 0 CCAARO O=C(Cc1ccc(F)cc1Cl)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077439235 349109402 /nfs/dbraw/zinc/10/94/02/349109402.db2.gz LJESZTXJWIZORO-VXGBXAGGSA-N 1 0 286.734 0.861 50 0 CCAARO CC[C@H]1CN(C(=O)CCn2cnnn2)CC[N@@H+]1C(C)C ZINC000082138272 349291132 /nfs/dbraw/zinc/29/11/32/349291132.db2.gz JMBLBPAQJOBQBV-LBPRGKRZSA-N 1 0 280.376 0.394 50 0 CCAARO CC(C)CNC(=O)[C@H](C)N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000084544289 349322672 /nfs/dbraw/zinc/32/26/72/349322672.db2.gz ASIVYRRXNYXOHD-GJZGRUSLSA-N 1 0 297.443 0.801 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)[C@@H](C)n2cccn2)CC1 ZINC000089478584 349390981 /nfs/dbraw/zinc/39/09/81/349390981.db2.gz ZFINIEMPHUNXHG-CYBMUJFWSA-N 1 0 294.399 0.919 50 0 CCAARO COC(=O)CCNC(=O)CC[N@H+](C)Cc1cnc(C)s1 ZINC000089730074 349403077 /nfs/dbraw/zinc/40/30/77/349403077.db2.gz FQZIHFPSCRKADL-UHFFFAOYSA-N 1 0 299.396 0.953 50 0 CCAARO COC(=O)[C@@]1(C)CCN(C(=O)C[N@H+](C)C(C)C)C1 ZINC000089869442 349409529 /nfs/dbraw/zinc/40/95/29/349409529.db2.gz XIBCRPOHTXLORH-ZDUSSCGKSA-N 1 0 256.346 0.738 50 0 CCAARO COCCCNC(=O)N1CC[NH+](CC(C)(C)O)CC1 ZINC000089761699 349407146 /nfs/dbraw/zinc/40/71/46/349407146.db2.gz RANOISAHDGAIHD-UHFFFAOYSA-N 1 0 273.377 0.121 50 0 CCAARO CCn1cnnc1CNC(=O)N1CCC[N@H+](C)CC1 ZINC000089310105 349381474 /nfs/dbraw/zinc/38/14/74/349381474.db2.gz LYGKMLFCMNNDSG-UHFFFAOYSA-N 1 0 266.349 0.145 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2ccc(=O)[nH]c2)CC1 ZINC000089414419 349385027 /nfs/dbraw/zinc/38/50/27/349385027.db2.gz QGZLFHPAIZYOQQ-UHFFFAOYSA-N 1 0 293.367 0.875 50 0 CCAARO CC(C)n1nnnc1C[NH2+][C@@H]1CCCC[C@H]1CO ZINC000125124157 350115537 /nfs/dbraw/zinc/11/55/37/350115537.db2.gz ZJEAAVOWARPBNL-WDEREUQCSA-N 1 0 253.350 0.895 50 0 CCAARO CSCC(=O)N1C[C@H](CO)C[C@H](C[NH+]2CCCC2)C1 ZINC000091289330 180121912 /nfs/dbraw/zinc/12/19/12/180121912.db2.gz YOESVOWNRMEDFJ-CHWSQXEVSA-N 1 0 286.441 0.902 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1c1ncnc2[nH]ccc21 ZINC000091586250 180199565 /nfs/dbraw/zinc/19/95/65/180199565.db2.gz FSQXHNUMLDUGBE-SCZZXKLOSA-N 1 0 274.328 0.000 50 0 CCAARO C[C@@H]1C[N@H+](CC(=O)NCc2ccccn2)C[C@]1(C)O ZINC000091677902 180225401 /nfs/dbraw/zinc/22/54/01/180225401.db2.gz CVOXQIRXSFXBQB-RISCZKNCSA-N 1 0 263.341 0.401 50 0 CCAARO CC[N@H+](C)C[C@@H]1CN(C(=O)c2cccnc2)C[C@@H]1CO ZINC000091794483 180258060 /nfs/dbraw/zinc/25/80/60/180258060.db2.gz AYBIYMLEUTUTPU-ZIAGYGMSSA-N 1 0 277.368 0.714 50 0 CCAARO [NH3+][C@H]1CN(C(=O)C2(CO)CC2)C[C@@H]1c1ccccc1 ZINC000091725672 180242339 /nfs/dbraw/zinc/24/23/39/180242339.db2.gz SGXYYCSTWBBKIE-OLZOCXBDSA-N 1 0 260.337 0.712 50 0 CCAARO CSCC(=O)N1C[C@@H](CO)C[C@H](C[NH+]2CCCC2)C1 ZINC000092022082 180307444 /nfs/dbraw/zinc/30/74/44/180307444.db2.gz YOESVOWNRMEDFJ-OLZOCXBDSA-N 1 0 286.441 0.902 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2ccccc2S(C)(=O)=O)C1 ZINC000133240642 350330221 /nfs/dbraw/zinc/33/02/21/350330221.db2.gz SUWJEAMYVAMBGB-LLVKDONJSA-N 1 0 296.392 0.914 50 0 CCAARO C[C@H](OCCCNC(=O)[C@H]1C[C@H](O)C[NH2+]1)c1ccccc1 ZINC000150768753 350483699 /nfs/dbraw/zinc/48/36/99/350483699.db2.gz DDXOPMJUZDQRIW-AEGPPILISA-N 1 0 292.379 0.993 50 0 CCAARO CCO[C@@H]1CCCN(C(=O)C2(OC)CC[NH2+]CC2)C1 ZINC000151897256 350512284 /nfs/dbraw/zinc/51/22/84/350512284.db2.gz HRSFDHDWVJPGFB-GFCCVEGCSA-N 1 0 270.373 0.783 50 0 CCAARO CC(C)[N@@H+]1CCN(Cc2ccon2)C[C@H]1CCO ZINC000106989365 186155480 /nfs/dbraw/zinc/15/54/80/186155480.db2.gz UNJLSJLTEKKHJS-CYBMUJFWSA-N 1 0 253.346 0.952 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H]1C[NH3+] ZINC000107915568 186197693 /nfs/dbraw/zinc/19/76/93/186197693.db2.gz UMMLMIGKQPBKLO-SECBINFHSA-N 1 0 258.347 0.138 50 0 CCAARO C[C@H]1CN(C(=O)CN2CCCCC2=O)C[C@H](C)[NH2+]1 ZINC000153931423 350567502 /nfs/dbraw/zinc/56/75/02/350567502.db2.gz MNNMJDMBLZEWAB-QWRGUYRKSA-N 1 0 253.346 0.208 50 0 CCAARO COC[C@H](C)N1CCN(C(=O)[C@@H]([NH3+])C(C)C)CC1 ZINC000167649895 350812938 /nfs/dbraw/zinc/81/29/38/350812938.db2.gz ZBCWFYODARPEGM-RYUDHWBXSA-N 1 0 257.378 0.149 50 0 CCAARO O=C([C@@H]1C[C@H](Oc2cccnc2)C[NH2+]1)N1CCOCC1 ZINC000169676313 350838476 /nfs/dbraw/zinc/83/84/76/350838476.db2.gz DCLLFJDKMQJELW-STQMWFEESA-N 1 0 277.324 0.050 50 0 CCAARO CNC(=O)[C@@H]1C[N@H+](C[Si](C)(C)c2ccccc2)CCO1 ZINC000170607519 350847396 /nfs/dbraw/zinc/84/73/96/350847396.db2.gz MJJMJQASNJOIKY-AWEZNQCLSA-N 1 0 292.455 0.588 50 0 CCAARO CCCC(=O)NC[C@@H]1CCCN(C(=O)C[NH+](C)C)C1 ZINC000170763021 350858480 /nfs/dbraw/zinc/85/84/80/350858480.db2.gz ZLPWDIKQDDQESX-LBPRGKRZSA-N 1 0 269.389 0.703 50 0 CCAARO C[C@@H]([NH2+][C@@H](C)C(=O)NC[C@@H]1CCCO1)[C@@H]1CCCO1 ZINC000183216145 351377307 /nfs/dbraw/zinc/37/73/07/351377307.db2.gz WREPBUMOGXSXML-VOAKCMCISA-N 1 0 270.373 0.827 50 0 CCAARO Cc1nn[nH]c1C(=O)NC[C@@H]1CC[N@@H+](CC(C)C)C1 ZINC000194306874 351863134 /nfs/dbraw/zinc/86/31/34/351863134.db2.gz OIASIJUZESIQSZ-NSHDSACASA-N 1 0 265.361 0.821 50 0 CCAARO COC[C@@H]1CCC[N@@H+]1Cc1cn(CCO)nc1C ZINC000215726207 351937403 /nfs/dbraw/zinc/93/74/03/351937403.db2.gz CLHYSWSHZJUGPK-ZDUSSCGKSA-N 1 0 253.346 0.795 50 0 CCAARO c1nc2ncnc(N3CC[NH+](C[C@H]4CCOC4)CC3)c2[nH]1 ZINC000216504388 351942452 /nfs/dbraw/zinc/94/24/52/351942452.db2.gz ZLXGFFSVKKZRNO-LLVKDONJSA-N 1 0 288.355 0.511 50 0 CCAARO Cc1ccc(C(=O)N2CCC[NH2+]CC2)cc1S(C)(=O)=O ZINC000195121274 351897599 /nfs/dbraw/zinc/89/75/99/351897599.db2.gz VQKQWRUYXYQQCB-UHFFFAOYSA-N 1 0 296.392 0.834 50 0 CCAARO CS(=O)(=O)NCC1CC[NH+]([C@H]2CCSC2)CC1 ZINC000225572154 352009142 /nfs/dbraw/zinc/00/91/42/352009142.db2.gz PUGCKINKXCSPNA-NSHDSACASA-N 1 0 278.443 0.753 50 0 CCAARO O=C(NCC[NH+]1CCC(O)CC1)c1cncc(Cl)c1 ZINC000220726940 351974856 /nfs/dbraw/zinc/97/48/56/351974856.db2.gz OSSOUBOHVWFXPK-UHFFFAOYSA-N 1 0 283.759 0.922 50 0 CCAARO CC[C@H](C)[C@H]([NH3+])C(=O)NCCc1nncn1C(C)C ZINC000220666040 351974864 /nfs/dbraw/zinc/97/48/64/351974864.db2.gz NLFHZIHBIVMLHO-JQWIXIFHSA-N 1 0 267.377 0.891 50 0 CCAARO CCc1nccn1CC(=O)N1C[C@H]2CC[C@@H](C1)[N@H+](C)C2 ZINC000221361639 351978317 /nfs/dbraw/zinc/97/83/17/351978317.db2.gz PAIWYDRHSXOYKD-STQMWFEESA-N 1 0 276.384 0.998 50 0 CCAARO COC[C@H](O)C[N@@H+]1CC[C@@H](N(C)Cc2ncc(C)o2)C1 ZINC000222075166 351981322 /nfs/dbraw/zinc/98/13/22/351981322.db2.gz WIWRIQWQDCHJAS-CHWSQXEVSA-N 1 0 283.372 0.496 50 0 CCAARO C[C@H](CNC(=O)[C@H]1CCC(=O)N1C)C[NH+]1CCCC1 ZINC000225392589 352003130 /nfs/dbraw/zinc/00/31/30/352003130.db2.gz HABWSRIJJNSEDF-VXGBXAGGSA-N 1 0 267.373 0.455 50 0 CCAARO C[C@@H]1C(=O)NCCN1C(=O)NC[C@H]1[N@H+](C)CCCC1(C)C ZINC000336482085 213352767 /nfs/dbraw/zinc/35/27/67/213352767.db2.gz NSUCAXNJVKTWOH-VXGBXAGGSA-N 1 0 296.415 0.637 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)Nc1n[nH]c(-c2ccccn2)n1 ZINC000236810581 352218063 /nfs/dbraw/zinc/21/80/63/352218063.db2.gz GHYOEQPPVGEUBQ-VIFPVBQESA-N 1 0 260.301 0.789 50 0 CCAARO COc1cccc(O[C@H](C)CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000237294871 352259217 /nfs/dbraw/zinc/25/92/17/352259217.db2.gz PVFBZBOGHWEJIF-GYSYKLTISA-N 1 0 294.351 0.302 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CCCCN1C(=O)c1ccc(C(N)=O)cn1 ZINC000237373150 352261833 /nfs/dbraw/zinc/26/18/33/352261833.db2.gz JWAUKMZCBOVLHA-SKDRFNHKSA-N 1 0 276.340 0.522 50 0 CCAARO CN(CCN1CCCC1=O)C(=O)[C@H]1CCC[C@@H]([NH3+])C1 ZINC000237135421 352244888 /nfs/dbraw/zinc/24/48/88/352244888.db2.gz TULLAPYRDNQTST-NWDGAFQWSA-N 1 0 267.373 0.585 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)c1cn(C(C)C)cn1 ZINC000237161714 352248625 /nfs/dbraw/zinc/24/86/25/352248625.db2.gz SDJAJDDSJWISPQ-NSHDSACASA-N 1 0 286.401 0.837 50 0 CCAARO Nc1nc(NCc2cccnc2N)cc([C@H]2C[C@@H](O)C2)[nH+]1 ZINC000244899693 352315467 /nfs/dbraw/zinc/31/54/67/352315467.db2.gz ZOEYUHVGJPLFMW-AOOOYVTPSA-N 1 0 286.339 0.886 50 0 CCAARO Cn1cc([C@@]2(C)CN(C(=O)[C@@H]3CCCC[NH2+]3)CCO2)cn1 ZINC000237709936 352279960 /nfs/dbraw/zinc/27/99/60/352279960.db2.gz AXLZDFUKMWSYDO-DZGCQCFKSA-N 1 0 292.383 0.636 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@H]3CC[C@@H]([NH3+])C3)CC2)no1 ZINC000237729315 352280855 /nfs/dbraw/zinc/28/08/55/352280855.db2.gz BQCGSEXPFZOBIO-QWHCGFSZSA-N 1 0 292.383 0.755 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@H]3CC[C@H]([NH3+])C3)CC2)no1 ZINC000237729350 352281100 /nfs/dbraw/zinc/28/11/00/352281100.db2.gz BQCGSEXPFZOBIO-STQMWFEESA-N 1 0 292.383 0.755 50 0 CCAARO CNC(=O)Cn1cc(NC(=O)C23CCC[NH+]2CCC3)cn1 ZINC000240225428 352304370 /nfs/dbraw/zinc/30/43/70/352304370.db2.gz DHSPYKBMSVXLGJ-UHFFFAOYSA-N 1 0 291.355 0.196 50 0 CCAARO Cc1cc(N2CCO[C@H](CN(C)CC(N)=O)C2)cc[nH+]1 ZINC000241588312 352305869 /nfs/dbraw/zinc/30/58/69/352305869.db2.gz PBWLBELLEMTNLG-CYBMUJFWSA-N 1 0 278.356 0.012 50 0 CCAARO Cc1noc(CN(C)C(=O)CC[N@H+](C)[C@H]2CCN(C)C2)n1 ZINC000244601814 352309384 /nfs/dbraw/zinc/30/93/84/352309384.db2.gz DSCDWGNPESVAIC-LBPRGKRZSA-N 1 0 295.387 0.362 50 0 CCAARO O=c1[nH]ccn1CCN1CCOc2ccc(CO)cc2C1 ZINC000244678687 352310581 /nfs/dbraw/zinc/31/05/81/352310581.db2.gz IIIXTJGMUAHJLS-UHFFFAOYSA-N 1 0 289.335 0.563 50 0 CCAARO Cc1cc(CN(C)C(=O)CN2CC[C@@H]([NH+](C)C)C2)ccn1 ZINC000244647059 352310779 /nfs/dbraw/zinc/31/07/79/352310779.db2.gz GUJZYGWOEVYARR-OAHLLOKOSA-N 1 0 290.411 0.984 50 0 CCAARO O=c1[nH]ccn1CC[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000244794580 352312975 /nfs/dbraw/zinc/31/29/75/352312975.db2.gz QPKGKAFUBGXLPC-LLVKDONJSA-N 1 0 261.329 0.779 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)c1cnccc1N ZINC000247975807 352429112 /nfs/dbraw/zinc/42/91/12/352429112.db2.gz KUDNTFRVEMTLIV-MNOVXSKESA-N 1 0 260.341 0.973 50 0 CCAARO COCCO[C@@H]1CCC[N@H+](CCN2CCOC[C@H]2C)C1 ZINC000249505044 352493370 /nfs/dbraw/zinc/49/33/70/352493370.db2.gz HPJKTXSHQPUDEL-HUUCEWRRSA-N 1 0 286.416 0.835 50 0 CCAARO COc1ccc(C(=O)N2C[C@@H](CO)[C@H]([NH+](C)C)C2)cc1F ZINC000257178412 352548287 /nfs/dbraw/zinc/54/82/87/352548287.db2.gz BTUALVFGQURZJM-WCQYABFASA-N 1 0 296.342 0.829 50 0 CCAARO CN(C)S(=O)(=O)N1CCN(C)[C@@H](Cc2ccccc2)C1 ZINC000252496714 352517716 /nfs/dbraw/zinc/51/77/16/352517716.db2.gz PPPMEPLTGJJGDI-AWEZNQCLSA-N 1 0 297.424 0.652 50 0 CCAARO CCCn1nnnc1CN1CC[N@@H+]2CCC[C@H]2C1 ZINC000253390687 352531803 /nfs/dbraw/zinc/53/18/03/352531803.db2.gz CSARHVRWLUIILQ-NSHDSACASA-N 1 0 250.350 0.363 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2ccccc2OCC(N)=O)C1 ZINC000151005708 187937958 /nfs/dbraw/zinc/93/79/58/187937958.db2.gz XXDFDHDJLJEWDC-LLVKDONJSA-N 1 0 291.351 0.375 50 0 CCAARO C[C@@H]1CN(C(=O)CCOc2ccc(C(N)=O)cc2)CC[NH2+]1 ZINC000155090726 188182875 /nfs/dbraw/zinc/18/28/75/188182875.db2.gz OSDLPTANENJIPT-LLVKDONJSA-N 1 0 291.351 0.375 50 0 CCAARO Cc1noc(C)c1CN(C)C(=O)[C@]1(F)CC[NH2+]C1 ZINC000299738757 354042628 /nfs/dbraw/zinc/04/26/28/354042628.db2.gz GANXGTUPVUTBJU-LBPRGKRZSA-N 1 0 255.293 0.951 50 0 CCAARO O=C(NCc1ccc2c(c1)CCC2)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299753115 354046468 /nfs/dbraw/zinc/04/64/68/354046468.db2.gz WWVXUHVHNKIMBG-KBPBESRZSA-N 1 0 260.337 0.514 50 0 CCAARO COCCC[N@@H+]1C[C@H](C)[C@H](N2CCCN(C(C)=O)CC2)C1 ZINC000299754079 354047618 /nfs/dbraw/zinc/04/76/18/354047618.db2.gz XDXCPHUFXXUFTA-GOEBONIOSA-N 1 0 297.443 0.897 50 0 CCAARO Cc1cc2nc(CNC(=O)[C@@H]3C[C@@H](O)C[NH2+]3)[nH]c2cc1C ZINC000299760759 354048584 /nfs/dbraw/zinc/04/85/84/354048584.db2.gz RFNXAXXFBXALHJ-MFKMUULPSA-N 1 0 288.351 0.519 50 0 CCAARO COCCC[N@@H+]1CC[C@H](CNC(=O)c2cncn2C)C1 ZINC000299770834 354049505 /nfs/dbraw/zinc/04/95/05/354049505.db2.gz RJQXZDVXOCDECJ-GFCCVEGCSA-N 1 0 280.372 0.508 50 0 CCAARO CC(C)[N@@H+]1CC[C@H](CN(C)C(=O)c2cn[nH]n2)C1 ZINC000299787513 354052683 /nfs/dbraw/zinc/05/26/83/354052683.db2.gz OMHKXWJZEBZRQW-SNVBAGLBSA-N 1 0 251.334 0.607 50 0 CCAARO O[C@@H]1C[N@@H+](C2CCOCC2)CC[C@H]1Nc1ncccn1 ZINC000299788368 354052745 /nfs/dbraw/zinc/05/27/45/354052745.db2.gz URHXKGGXVHCSLO-CHWSQXEVSA-N 1 0 278.356 0.503 50 0 CCAARO CCOc1ccc(NC(=O)N[C@@H]2C[NH2+]CC[C@H]2O)cc1 ZINC000299795899 354053380 /nfs/dbraw/zinc/05/33/80/354053380.db2.gz NDLZCYLMNMFZKS-CHWSQXEVSA-N 1 0 279.340 0.930 50 0 CCAARO Cn1cncc1C(=O)N1CCCO[C@H](C[NH+]2CCCC2)C1 ZINC000299802424 354054248 /nfs/dbraw/zinc/05/42/48/354054248.db2.gz LUDFVBZXQQETBZ-CYBMUJFWSA-N 1 0 292.383 0.747 50 0 CCAARO COCCNC(=O)N1CCC([C@@H]2CC[NH2+]C2)CC1 ZINC000169789055 188664716 /nfs/dbraw/zinc/66/47/16/188664716.db2.gz OPBWCEFVONLOJZ-GFCCVEGCSA-N 1 0 255.362 0.664 50 0 CCAARO Ic1cnc(N2CC[NH2+]CC2)nc1 ZINC000026898748 283041626 /nfs/dbraw/zinc/04/16/26/283041626.db2.gz DITGPXZBELUIBR-UHFFFAOYSA-N 1 0 290.108 0.491 50 0 CCAARO CC(C)N1CC[C@@H](NC(=O)[C@@H]2CCCN2C2CC2)C1=O ZINC000332995792 354742705 /nfs/dbraw/zinc/74/27/05/354742705.db2.gz FZQXVXCJTZOHLE-OLZOCXBDSA-N 1 0 279.384 0.739 50 0 CCAARO O=C(C1C[NH+](C2CCCCC2)C1)N1CC[C@@H](O)[C@@H](CO)C1 ZINC000334056370 354845683 /nfs/dbraw/zinc/84/56/83/354845683.db2.gz VPNIEGZDTXOFFY-UKRRQHHQSA-N 1 0 296.411 0.453 50 0 CCAARO CN(C)CC[N@H+](C)CCCNC(=O)[C@H]1CCCOC1 ZINC000345429868 355825002 /nfs/dbraw/zinc/82/50/02/355825002.db2.gz QWXGNXBBGBLYKM-ZDUSSCGKSA-N 1 0 271.405 0.413 50 0 CCAARO C[N@H+]1C[C@H]2CN(C(=O)[C@H](O)C3CCCCC3)C[C@H]2C1 ZINC000365507627 357155011 /nfs/dbraw/zinc/15/50/11/357155011.db2.gz NBYUTQFJXZLORX-HZSPNIEDSA-N 1 0 266.385 0.948 50 0 CCAARO CN(C(=O)C[C@H]1CCCC(=O)N1)C1CC[NH+](C)CC1 ZINC000377159895 357545295 /nfs/dbraw/zinc/54/52/95/357545295.db2.gz VESGFWSRSVAFNU-LLVKDONJSA-N 1 0 267.373 0.598 50 0 CCAARO CC(C)S(=O)(=O)CC(=O)NC[C@H]1[NH2+]CCC[C@@H]1C ZINC000390834639 357744943 /nfs/dbraw/zinc/74/49/43/357744943.db2.gz KCZHBYYUWPQTJD-WDEREUQCSA-N 1 0 276.402 0.314 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1cc2ccccc2cn1 ZINC000067491178 283418723 /nfs/dbraw/zinc/41/87/23/283418723.db2.gz XWBQHYMTVXAYRD-OCCSQVGLSA-N 1 0 298.346 0.523 50 0 CCAARO CN1CCCNC(=O)C12CC[NH+]([C@@H]1CCSC1)CC2 ZINC000584887702 359228289 /nfs/dbraw/zinc/22/82/89/359228289.db2.gz XTAVMUZAHSBCKW-GFCCVEGCSA-N 1 0 283.441 0.778 50 0 CCAARO Cc1nc(C[N@@H+](C)C[C@H]2CC(=O)N(C)C2)n(C)c1C ZINC000584890801 359230143 /nfs/dbraw/zinc/23/01/43/359230143.db2.gz JIMHYKSIHDPIGU-GFCCVEGCSA-N 1 0 264.373 0.947 50 0 CCAARO COCCC1CCN(C(=O)CN2CC[C@H]([NH+](C)C)C2)CC1 ZINC000584892439 359233156 /nfs/dbraw/zinc/23/31/56/359233156.db2.gz LVECRAQQIHNUTO-HNNXBMFYSA-N 1 0 297.443 0.897 50 0 CCAARO O=C(CC1CC[NH2+]CC1)NCc1nc(C(F)(F)F)n[nH]1 ZINC000584895789 359237248 /nfs/dbraw/zinc/23/72/48/359237248.db2.gz GPODNNZKFVMYLT-UHFFFAOYSA-N 1 0 291.277 0.829 50 0 CCAARO CCc1noc(CNC(=O)C[C@@H]2C[N@@H+](C(C)C)CCO2)n1 ZINC000584896863 359237302 /nfs/dbraw/zinc/23/73/02/359237302.db2.gz WBJKILKBWSWMRR-LLVKDONJSA-N 1 0 296.371 0.748 50 0 CCAARO C[NH+](C)C[C@H]1COCCN(C(=O)Cc2ccccc2O)C1 ZINC000584897394 359237651 /nfs/dbraw/zinc/23/76/51/359237651.db2.gz QAVRZIGXMZWWFB-CYBMUJFWSA-N 1 0 292.379 0.971 50 0 CCAARO CCc1noc(CC[NH2+][C@H](C)CS(C)(=O)=O)n1 ZINC000584897741 359237994 /nfs/dbraw/zinc/23/79/94/359237994.db2.gz TVCSSYINVBLUNL-MRVPVSSYSA-N 1 0 261.347 0.197 50 0 CCAARO COCC[NH+]1CCC(CN(C)C(=O)C2(C)COC2)CC1 ZINC000584901670 359241471 /nfs/dbraw/zinc/24/14/71/359241471.db2.gz BDRVWFQYGYBHTF-UHFFFAOYSA-N 1 0 284.400 0.840 50 0 CCAARO COCC[N@@H+]1CC[C@H](C(=O)NCC2(CO)CCC2)C1 ZINC000584885865 359225044 /nfs/dbraw/zinc/22/50/44/359225044.db2.gz HBBGROOJRNAXCF-LBPRGKRZSA-N 1 0 270.373 0.234 50 0 CCAARO COc1ccccc1[C@@H](O)CNC(=O)[C@@H]1CCC[NH2+]1 ZINC000178029348 189087210 /nfs/dbraw/zinc/08/72/10/189087210.db2.gz VYNHJQBRESJJGZ-RYUDHWBXSA-N 1 0 264.325 0.597 50 0 CCAARO CN(CCc1noc(C2CC2)n1)C(=O)[C@@H]1C=CC[NH2+]1 ZINC000299769797 200865490 /nfs/dbraw/zinc/86/54/90/200865490.db2.gz VDGHOZZQXQTZJM-JTQLQIEISA-N 1 0 262.313 0.476 50 0 CCAARO O=C(NC[C@H]1CCC2(CC[NH2+]CC2)O1)C1CCOCC1 ZINC000299794222 200876217 /nfs/dbraw/zinc/87/62/17/200876217.db2.gz JWFRZYARQZAIOA-CYBMUJFWSA-N 1 0 282.384 0.830 50 0 CCAARO C[C@@H](CC[NH+]1CCN(C)CC1)NC(=O)c1ccc[nH]1 ZINC000184076386 189375385 /nfs/dbraw/zinc/37/53/85/189375385.db2.gz JXJXJFGXUODVKZ-LBPRGKRZSA-N 1 0 264.373 0.771 50 0 CCAARO O=C(C[C@@H]1C[NH2+]CCO1)N1CCc2ccccc2C1 ZINC000091299054 283861785 /nfs/dbraw/zinc/86/17/85/283861785.db2.gz YAHSVBSGSOJCLF-CQSZACIVSA-N 1 0 260.337 0.950 50 0 CCAARO CC(C)(C)[N@@H+]1CC[C@H](CNC(=O)CN2CCOCC2)C1 ZINC000616998702 365511436 /nfs/dbraw/zinc/51/14/36/365511436.db2.gz UAWZTRZBCNVMGR-CYBMUJFWSA-N 1 0 283.416 0.555 50 0 CCAARO Cn1c(CN2CCSCC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244742207 189911077 /nfs/dbraw/zinc/91/10/77/189911077.db2.gz ODQHFBUZNRLLQL-AOOOYVTPSA-N 1 0 267.402 0.569 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cn(C)cn1 ZINC000257365412 190038541 /nfs/dbraw/zinc/03/85/41/190038541.db2.gz GFLSSWNRQNSKKK-MNOVXSKESA-N 1 0 284.385 0.277 50 0 CCAARO OC[C@]1([NH2+]C2CCN(c3nccs3)CC2)CCOC1 ZINC000186650788 285297539 /nfs/dbraw/zinc/29/75/39/285297539.db2.gz MTRRJSUNAWYNNJ-CYBMUJFWSA-N 1 0 283.397 0.853 50 0 CCAARO O=S(=O)(NC[C@@H](O)C[NH+]1CCCC1)C1CCCCC1 ZINC000096428156 256787855 /nfs/dbraw/zinc/78/78/55/256787855.db2.gz UXXHSZFUMWUEPV-GFCCVEGCSA-N 1 0 290.429 0.695 50 0 CCAARO CN(CCn1cccn1)C(=O)[C@H]1CC12CC[NH2+]CC2 ZINC000096152717 256884394 /nfs/dbraw/zinc/88/43/94/256884394.db2.gz KYKXYFRJZJGKDI-GFCCVEGCSA-N 1 0 262.357 0.731 50 0 CCAARO COc1ccc(CN2CC[NH+](CCO)CC2)cc1 ZINC000023114737 388801063 /nfs/dbraw/zinc/80/10/63/388801063.db2.gz RUQSUWIPDMGKRC-UHFFFAOYSA-N 1 0 250.342 0.805 50 0 CCAARO CCCC[N@H+](C)CC(=O)NN1C(=O)N[C@@](C)(CC)C1=O ZINC000023696899 388805152 /nfs/dbraw/zinc/80/51/52/388805152.db2.gz COUNEPLOSLEWHQ-ZDUSSCGKSA-N 1 0 284.360 0.470 50 0 CCAARO Cc1cccc(S(=O)(=O)N2CCO[C@H](C[NH3+])C2)c1 ZINC000011887603 388776289 /nfs/dbraw/zinc/77/62/89/388776289.db2.gz NZXGIKQRKNIAMZ-LLVKDONJSA-N 1 0 270.354 0.343 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)c2ccc(F)c(F)c2F)CCO1 ZINC000011887422 388776306 /nfs/dbraw/zinc/77/63/06/388776306.db2.gz DKQQDTSINKTGHL-ZETCQYMHSA-N 1 0 274.242 0.904 50 0 CCAARO COCCN1CCC[C@@](O)(C[NH2+]C2CCCCC2)C1=O ZINC000012204977 388779908 /nfs/dbraw/zinc/77/99/08/388779908.db2.gz PNEOCOFBSDNQOE-OAHLLOKOSA-N 1 0 284.400 0.909 50 0 CCAARO Cc1ccc(NCCC[N@@H+]2CCC[C@H](C(N)=O)C2)nn1 ZINC000032540635 388831661 /nfs/dbraw/zinc/83/16/61/388831661.db2.gz KQWKBQRQVRCRKT-LBPRGKRZSA-N 1 0 277.372 0.784 50 0 CCAARO OCC[NH+]1CCN(CCOc2cccc(F)c2)CC1 ZINC000048060770 388886405 /nfs/dbraw/zinc/88/64/05/388886405.db2.gz ZCKMYDLFSRGTEK-UHFFFAOYSA-N 1 0 268.332 0.814 50 0 CCAARO C[C@H]1CCC[N@H+](CCNC(=O)Cn2cccn2)C1 ZINC000048355801 388891050 /nfs/dbraw/zinc/89/10/50/388891050.db2.gz TWSLYBUOARLOPS-LBPRGKRZSA-N 1 0 250.346 0.731 50 0 CCAARO CN1c2ccccc2[C@@]2(C1=O)[C@H](C(N)=O)C[C@@H]1CCC[N@@H+]12 ZINC000049543680 388921585 /nfs/dbraw/zinc/92/15/85/388921585.db2.gz BSZVOFWWAHKTEA-PKWAYOAASA-N 1 0 285.347 0.828 50 0 biogenic CCAARO CN1c2ccccc2[C@]2(CCC[N@H+](CC(N)=O)C2)C1=O ZINC000072128838 388959533 /nfs/dbraw/zinc/95/95/33/388959533.db2.gz RFPWCQNKUBCFMX-OAHLLOKOSA-N 1 0 273.336 0.482 50 0 CCAARO C[NH2+]CCN1C(=O)CC[C@H]2CN(Cc3ncc[nH]3)CC[C@H]21 ZINC000072425234 388963730 /nfs/dbraw/zinc/96/37/30/388963730.db2.gz PQMKTYOLAINVHD-QWHCGFSZSA-N 1 0 291.399 0.442 50 0 CCAARO O=C(C[C@H]1COCC[NH2+]1)N1CCC(c2ncc[nH]2)CC1 ZINC000072478951 388965831 /nfs/dbraw/zinc/96/58/31/388965831.db2.gz LFMMIYDUCQRGRY-LBPRGKRZSA-N 1 0 278.356 0.494 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CCCCN1C(=O)CN1CCCC1=O ZINC000063192609 388941320 /nfs/dbraw/zinc/94/13/20/388941320.db2.gz FFENJFJYFRPEJN-MNOVXSKESA-N 1 0 253.346 0.337 50 0 CCAARO Cc1nnc2ccc(NCC3([NH+](C)C)CCOCC3)nn12 ZINC000072947619 388972385 /nfs/dbraw/zinc/97/23/85/388972385.db2.gz DLXJXBMYTQEOLJ-UHFFFAOYSA-N 1 0 290.371 0.955 50 0 CCAARO CCC[N@@H+]1CCCN(C(=O)NCCN2CCOCC2)CC1 ZINC000096411857 389060036 /nfs/dbraw/zinc/06/00/36/389060036.db2.gz UGCKMOHZXGSUTF-UHFFFAOYSA-N 1 0 298.431 0.446 50 0 CCAARO O=C(C[N@H+]1CCC[C@@H]1CCCO)NCc1cccnc1 ZINC000096420048 389060504 /nfs/dbraw/zinc/06/05/04/389060504.db2.gz KWSBIAPZCFRAGQ-CQSZACIVSA-N 1 0 277.368 0.935 50 0 CCAARO CCN1CCC([N@H+](C)CCCS(C)(=O)=O)CC1 ZINC000096419553 389060554 /nfs/dbraw/zinc/06/05/54/389060554.db2.gz KMXCSVMOBFNLQW-UHFFFAOYSA-N 1 0 262.419 0.837 50 0 CCAARO CCOCC[NH+]1CCC(N(C)S(=O)(=O)CC)CC1 ZINC000096421124 389060591 /nfs/dbraw/zinc/06/05/91/389060591.db2.gz GIRZMTANRPVTPQ-UHFFFAOYSA-N 1 0 278.418 0.769 50 0 CCAARO CCOC[C@H](O)C[N@@H+]1CCN(C(C)=O)CC1(C)C ZINC000096492504 389061843 /nfs/dbraw/zinc/06/18/43/389061843.db2.gz FGOGPGDNSCIZSM-GFCCVEGCSA-N 1 0 258.362 0.327 50 0 CCAARO COCCC1(C[NH2+][C@H]2CCS(=O)(=O)C2)CCC1 ZINC000097054664 389066486 /nfs/dbraw/zinc/06/64/86/389066486.db2.gz GABGBEYJBKAKLX-NSHDSACASA-N 1 0 261.387 0.970 50 0 CCAARO CC(C)[N@@H+]1CCC[C@@H](C(=O)NCCCn2cnnc2)C1 ZINC000095497215 389042826 /nfs/dbraw/zinc/04/28/26/389042826.db2.gz MBMIRPJTUCHUJB-CYBMUJFWSA-N 1 0 279.388 0.905 50 0 CCAARO NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H]1CC[NH2+]C1 ZINC000213381849 389132139 /nfs/dbraw/zinc/13/21/39/389132139.db2.gz VJFIOEBIKCCRNI-WCQYABFASA-N 1 0 273.336 0.035 50 0 CCAARO NC(=O)c1ccc(C(=O)N2CCCC[C@H]2C[NH3+])cn1 ZINC000237846994 389195323 /nfs/dbraw/zinc/19/53/23/389195323.db2.gz FDSIJPNAQHCJFE-JTQLQIEISA-N 1 0 262.313 0.134 50 0 CCAARO CN1CCO[C@H](C(=O)N2CCO[C@@H]3CCCC[C@H]32)C1 ZINC000230089327 389157615 /nfs/dbraw/zinc/15/76/15/389157615.db2.gz RQHPOWFZIUMPGR-UPJWGTAASA-N 1 0 268.357 0.487 50 0 CCAARO COCCNC(=O)N1CCC[C@H]2C[N@H+](C)CC[C@H]21 ZINC000245905541 389220225 /nfs/dbraw/zinc/22/02/25/389220225.db2.gz LSCDNVFQFQNEMG-NWDGAFQWSA-N 1 0 255.362 0.759 50 0 CCAARO O[C@@H]1C[C@@H]2CC[N@@H+]3Cc4cc5c(cc4[C@@H]([C@H]23)[C@H]1O)OCO5 ZINC000005995922 285334578 /nfs/dbraw/zinc/33/45/78/285334578.db2.gz VJILFEGOWCJNIK-HPNFRWIHSA-N 1 0 289.331 0.829 50 0 biogenic CCAARO CC(C)NC(=O)CCN1CC[N@H+](C[C@H](C)O)[C@H](C)C1 ZINC000247179499 389236926 /nfs/dbraw/zinc/23/69/26/389236926.db2.gz NMCOIWJBXNMENL-OLZOCXBDSA-N 1 0 271.405 0.288 50 0 CCAARO CC(C)(C)[C@H]([NH3+])C(=O)N1CCC[C@@H](CC(N)=O)C1 ZINC000163792092 389429489 /nfs/dbraw/zinc/42/94/89/389429489.db2.gz VDEQWVJNSYUTKV-GXSJLCMTSA-N 1 0 255.362 0.474 50 0 CCAARO C[C@H](C(=O)NCCc1noc(C2CCC2)n1)[NH+](C)C ZINC000426473005 389667973 /nfs/dbraw/zinc/66/79/73/389667973.db2.gz WOCDZGJDPORBGF-SECBINFHSA-N 1 0 266.345 0.946 50 0 CCAARO C[C@H](CS(C)(=O)=O)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000426478184 389668564 /nfs/dbraw/zinc/66/85/64/389668564.db2.gz VWHOAMXNSICTGT-ZIQFBCGOSA-N 1 0 258.387 0.102 50 0 CCAARO Cc1cnn(C)c1CN1CCCN(C)C2(CC[NH2+]CC2)C1 ZINC000426544385 389672079 /nfs/dbraw/zinc/67/20/79/389672079.db2.gz MWAOBISDHXCKPA-UHFFFAOYSA-N 1 0 291.443 0.988 50 0 CCAARO Cc1nc(C(F)(F)F)ncc1CN1CCO[C@H](C[NH3+])C1 ZINC000426551781 389672785 /nfs/dbraw/zinc/67/27/85/389672785.db2.gz IRCCFQAUUWFXKV-SNVBAGLBSA-N 1 0 290.289 0.963 50 0 CCAARO CCN(CC[NH+](C)C)C(=O)N[C@H](C)c1nnc(C)[nH]1 ZINC000426693796 389677026 /nfs/dbraw/zinc/67/70/26/389677026.db2.gz PPNDTDUBBJKBFI-SECBINFHSA-N 1 0 268.365 0.767 50 0 CCAARO C[N@@H+]1CCCC[C@H]1C(=O)NC1(CO)CCSCC1 ZINC000585120717 390358035 /nfs/dbraw/zinc/35/80/35/390358035.db2.gz FAPLZCRDNZIADB-NSHDSACASA-N 1 0 272.414 0.845 50 0 CCAARO C[N@@H+]1CCN(Cc2cccc3c2OCO3)[C@H](CO)C1 ZINC000585117278 390358136 /nfs/dbraw/zinc/35/81/36/390358136.db2.gz XEGIGQQSURSNRE-LBPRGKRZSA-N 1 0 264.325 0.524 50 0 CCAARO CC(C)n1ccc(C(=O)N2C[C@H](O)[C@@H]([NH+](C)C)C2)n1 ZINC000521394298 390604521 /nfs/dbraw/zinc/60/45/21/390604521.db2.gz GNEUSSZNFQBZBD-RYUDHWBXSA-N 1 0 266.345 0.211 50 0 CCAARO Cc1ccc(C)c(S(=O)(=O)N2CCO[C@H](C[NH3+])C2)c1 ZINC000011887531 292086584 /nfs/dbraw/zinc/08/65/84/292086584.db2.gz YVTOOYCCLXZWFK-GFCCVEGCSA-N 1 0 284.381 0.652 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CCO[C@@H](C[NH3+])C2)c(C)c1 ZINC000011887521 292176305 /nfs/dbraw/zinc/17/63/05/292176305.db2.gz BXZCZOSVFZHWLK-LBPRGKRZSA-N 1 0 284.381 0.652 50 0 CCAARO C[C@@H]1CO[C@@H](C)CN1S(=O)(=O)N1CCC(C[NH3+])CC1 ZINC000088960868 297157989 /nfs/dbraw/zinc/15/79/89/297157989.db2.gz DYCJMRRXUAMAMZ-MNOVXSKESA-N 1 0 291.417 0.011 50 0 CCAARO C[C@@H](O)C[N@H+](CCC(=O)NC(N)=O)C1CCCCC1 ZINC000069842619 287083396 /nfs/dbraw/zinc/08/33/96/287083396.db2.gz JLGZTKCETIHURI-SNVBAGLBSA-N 1 0 271.361 0.587 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CCC(=O)NC2CCCC2)C[C@H]1C ZINC000072279669 287094602 /nfs/dbraw/zinc/09/46/02/287094602.db2.gz MAXZMHOPYZPWFU-ZIAGYGMSSA-N 1 0 297.443 0.822 50 0 CCAARO CC[NH+](CC)CCNC(=O)c1n[nH]c(=O)c2ccccc21 ZINC000004193902 169942507 /nfs/dbraw/zinc/94/25/07/169942507.db2.gz SBBFTDBZVHJIGJ-UHFFFAOYSA-N 1 0 288.351 0.995 50 0 CCAARO [NH3+]CCNC(=O)c1nc(-c2ccc(F)cc2)no1 ZINC000006657997 170222777 /nfs/dbraw/zinc/22/27/77/170222777.db2.gz GMBHMFSNDIUMDU-UHFFFAOYSA-N 1 0 250.233 0.564 50 0 CCAARO [NH3+]CCCCC[C@]1(c2ccco2)NC(=O)NC1=O ZINC000006658169 170223135 /nfs/dbraw/zinc/22/31/35/170223135.db2.gz ISATXHUOALZJSP-GFCCVEGCSA-N 1 0 251.286 0.833 50 0 CCAARO COc1cn(CC(N)=O)c(C[NH+]2CCCCC2)cc1=O ZINC000008803650 170356451 /nfs/dbraw/zinc/35/64/51/170356451.db2.gz CSPPBIJWAMJXKI-UHFFFAOYSA-N 1 0 279.340 0.328 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CCO[C@H](C[NH3+])C2)cc1C ZINC000011887517 170452802 /nfs/dbraw/zinc/45/28/02/170452802.db2.gz NEPVDBGHDQTHGK-GFCCVEGCSA-N 1 0 284.381 0.652 50 0 CCAARO C[C@@H]([NH3+])C(=O)N[C@@H](Cn1cncn1)c1ccccc1 ZINC000170049088 411731920 /nfs/dbraw/zinc/73/19/20/411731920.db2.gz NHAOWTBIJVUOTL-PWSUYJOCSA-N 1 0 259.313 0.483 50 0 CCAARO CC(C)N1C(=O)N(C)C2(CC[NH+]([C@H](C)CO)CC2)C1=O ZINC000014752699 170644404 /nfs/dbraw/zinc/64/44/04/170644404.db2.gz LXTRPNNUBPBCHQ-LLVKDONJSA-N 1 0 283.372 0.504 50 0 CCAARO Nc1nc(NCC[NH+]2CCCCC2)cc([C@@H]2CCOC2)n1 ZINC000426419807 411818994 /nfs/dbraw/zinc/81/89/94/411818994.db2.gz QBHMTFVKQDPZIL-GFCCVEGCSA-N 1 0 291.399 0.882 50 0 CCAARO COc1ccc(S(=O)(=O)NCCC[NH3+])c(C)c1 ZINC000020224137 171086759 /nfs/dbraw/zinc/08/67/59/171086759.db2.gz RIQZXSPTAXTLRG-UHFFFAOYSA-N 1 0 258.343 0.631 50 0 CCAARO C[C@H](NC(=O)[C@@H]1C[C@H](O)C[NH2+]1)c1ccc(F)c(F)c1 ZINC000037015104 172874461 /nfs/dbraw/zinc/87/44/61/172874461.db2.gz OOYOBXMUKVWPIW-DXBFQKDVSA-N 1 0 270.279 0.865 50 0 CCAARO O=C([C@H]1C[C@@H](O)C[NH2+]1)N1CCC(Oc2ccccc2)CC1 ZINC000037650886 173602437 /nfs/dbraw/zinc/60/24/37/173602437.db2.gz ARPZWPJTEPVZGG-IUODEOHRSA-N 1 0 290.363 0.779 50 0 CCAARO CCOc1ccccc1CN(C)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037822268 173776278 /nfs/dbraw/zinc/77/62/78/173776278.db2.gz DWENEZBGAMKSFO-OLZOCXBDSA-N 1 0 278.352 0.767 50 0 CCAARO COc1cc([C@H]2C[NH2+]CCN2)cc(OC)c1OC ZINC000039564229 174170115 /nfs/dbraw/zinc/17/01/15/174170115.db2.gz SZZIGSBHEDAVBX-SNVBAGLBSA-N 1 0 252.314 0.946 50 0 CCAARO Cc1ccccc1OCC[N@@H+](C)[C@@H](C)C(=O)NC(N)=O ZINC000040468507 174277023 /nfs/dbraw/zinc/27/70/23/174277023.db2.gz KHTNDVZYVDYZKD-NSHDSACASA-N 1 0 279.340 0.889 50 0 CCAARO C[NH2+]C[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 ZINC000040597518 174349408 /nfs/dbraw/zinc/34/94/08/174349408.db2.gz DOPQURSWCPHJIR-JTQLQIEISA-N 1 0 272.374 0.040 50 0 CCAARO C[NH+](C)CCCNC(=O)c1nc(-c2cnccn2)no1 ZINC000044122378 175143061 /nfs/dbraw/zinc/14/30/61/175143061.db2.gz BDTWPZCMKUHGMU-UHFFFAOYSA-N 1 0 276.300 0.208 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)NC[C@@H]1CCCC[NH2+]1 ZINC000044492991 175181083 /nfs/dbraw/zinc/18/10/83/175181083.db2.gz FEINKNSPMYSMOO-NSHDSACASA-N 1 0 286.401 0.457 50 0 CCAARO CCc1nc(NC(=O)[C@H]2C[C@H](O)C[NH2+]2)sc1C ZINC000049184656 175467448 /nfs/dbraw/zinc/46/74/48/175467448.db2.gz HMGNNHHMWHPDPI-IONNQARKSA-N 1 0 255.343 0.675 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)[C@]2(C)CCC[NH2+]C2)C1 ZINC000062857253 175676066 /nfs/dbraw/zinc/67/60/66/175676066.db2.gz DICUQULOLIEPIA-GXTWGEPZSA-N 1 0 267.373 0.503 50 0 CCAARO C[NH+]1CCN(Cc2n[nH]c(=O)n2CC2CCCCC2)CC1 ZINC000065466937 175740517 /nfs/dbraw/zinc/74/05/17/175740517.db2.gz LLQFESYGIYROSM-UHFFFAOYSA-N 1 0 293.415 0.899 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1nc(C)c[nH]1 ZINC000067965394 175804071 /nfs/dbraw/zinc/80/40/71/175804071.db2.gz YSKSIMHLWZSLCP-QWRGUYRKSA-N 1 0 293.371 0.128 50 0 CCAARO Cc1ccc(-n2nncc2CN2CC[NH2+]CC2)cc1 ZINC000070460950 175942774 /nfs/dbraw/zinc/94/27/74/175942774.db2.gz LEUPXEHODJZPKM-UHFFFAOYSA-N 1 0 257.341 0.981 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@@H]2C[NH2+]CC[C@H]2C)cn1C ZINC000071413196 176158599 /nfs/dbraw/zinc/15/85/99/176158599.db2.gz JPDXVZQWTOIAIS-PSASIEDQSA-N 1 0 272.374 0.005 50 0 CCAARO CCn1cc(S(=O)(=O)N[C@@H]2CC[C@@H]([NH3+])C2)c(C)n1 ZINC000071730231 176256226 /nfs/dbraw/zinc/25/62/26/176256226.db2.gz KVCVVWSOBHLFHH-NXEZZACHSA-N 1 0 272.374 0.370 50 0 CCAARO C[NH+](C)Cc1ccc([C@H]2CCCN2C(=O)C(N)=O)cc1 ZINC000071752616 176260136 /nfs/dbraw/zinc/26/01/36/176260136.db2.gz BCQZOKHZQVDVBK-CYBMUJFWSA-N 1 0 275.352 0.897 50 0 CCAARO CS(=O)(=O)CC[NH2+]C[C@@H]1CCCN1c1cccnn1 ZINC000071876886 176286306 /nfs/dbraw/zinc/28/63/06/176286306.db2.gz SVWJQSKWAUSODE-NSHDSACASA-N 1 0 284.385 0.080 50 0 CCAARO CCOCCn1nc(C)cc1C(=O)N[C@H]1CC[C@H]1[NH3+] ZINC000072152234 176327548 /nfs/dbraw/zinc/32/75/48/176327548.db2.gz QWBAEBCZJLIWBF-MNOVXSKESA-N 1 0 266.345 0.448 50 0 CCAARO C[NH+](C)C[C@]1(O)CCCN(Cc2cccnc2N)C1 ZINC000072407304 176397839 /nfs/dbraw/zinc/39/78/39/176397839.db2.gz MGBSCHDMTKEGQT-CQSZACIVSA-N 1 0 264.373 0.552 50 0 CCAARO O[C@H]1COCC[N@H+](CCOc2ccc(F)cc2)C1 ZINC000077379024 177260822 /nfs/dbraw/zinc/26/08/22/177260822.db2.gz DXLHEEIWDFBGRG-GFCCVEGCSA-N 1 0 255.289 0.898 50 0 CCAARO CCCc1cc(C(=O)NC[C@H]2C[NH2+]CCOC2)n(C)n1 ZINC000077407140 177263719 /nfs/dbraw/zinc/26/37/19/177263719.db2.gz CIZCRABUNKGXBU-LLVKDONJSA-N 1 0 280.372 0.338 50 0 CCAARO Cc1nc(CN2CCN(C[C@@]3(O)CC[NH2+]C3)CC2)cs1 ZINC000077486046 177273676 /nfs/dbraw/zinc/27/36/76/177273676.db2.gz VXQWAFKLHFMTNG-CQSZACIVSA-N 1 0 296.440 0.294 50 0 CCAARO COc1ccccc1CCC(=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077564301 177281091 /nfs/dbraw/zinc/28/10/91/177281091.db2.gz HWTCYVXAXHSEIP-CHWSQXEVSA-N 1 0 278.352 0.467 50 0 CCAARO C[C@H]1CC(=O)N(C[C@H](O)C[N@H+](C)Cc2ccccc2)C1=O ZINC000084685723 544491279 /nfs/dbraw/zinc/49/12/79/544491279.db2.gz WQWLEOLUNJUCOU-GXTWGEPZSA-N 1 0 290.363 0.874 50 0 CCAARO Cn1ccnc1C(=O)N1CCCO[C@H](C[NH+]2CCCC2)C1 ZINC000216061019 544813647 /nfs/dbraw/zinc/81/36/47/544813647.db2.gz TVJKJJUGZUNCAN-CYBMUJFWSA-N 1 0 292.383 0.747 50 0 CCAARO C[N@@H+]1CCC[C@H](C(=O)NCCc2nnc(N)s2)C1 ZINC000230555406 544856296 /nfs/dbraw/zinc/85/62/96/544856296.db2.gz MCGVVVXTGPJKLF-QMMMGPOBSA-N 1 0 269.374 0.121 50 0 CCAARO [NH3+]Cc1cc(C(=O)N[C@H]2CCCC[C@H]2CO)ccn1 ZINC000231793516 544860044 /nfs/dbraw/zinc/86/00/44/544860044.db2.gz GNSMQUYEAMHWGX-AAEUAGOBSA-N 1 0 263.341 0.821 50 0 CCAARO Cc1nccn1CCC[N@@H+](C)C[C@@H]1COCCO1 ZINC000244900089 544905071 /nfs/dbraw/zinc/90/50/71/544905071.db2.gz ZVVHVTRVFIJNKA-CYBMUJFWSA-N 1 0 253.346 0.929 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C1Cc2ccccc2C1 ZINC000299800439 276262892 /nfs/dbraw/zinc/26/28/92/276262892.db2.gz WPFQIKWMEZQDSF-HIFRSBDPSA-N 1 0 273.380 0.692 50 0 CCAARO CC(=O)N[C@H](C(=O)N1CC[C@@H]([NH3+])C1)C1CCCC1 ZINC000132273322 277050464 /nfs/dbraw/zinc/05/04/64/277050464.db2.gz CUHSNWRXOBBSKH-NEPJUHHUSA-N 1 0 253.346 0.241 50 0 CCAARO C[N@@H+]1CCN2CCN(c3ncnc4[nH]ccc43)C[C@H]2C1 ZINC000244811700 277115773 /nfs/dbraw/zinc/11/57/73/277115773.db2.gz SJOAVXVJDPRKQL-LLVKDONJSA-N 1 0 272.356 0.394 50 0 CCAARO COC1(C(=O)N2C[C@@H](C)O[C@@H](C)C2)CC[NH2+]CC1 ZINC000163359077 277179862 /nfs/dbraw/zinc/17/98/62/277179862.db2.gz GTDSVNYOFRPAOU-PHIMTYICSA-N 1 0 256.346 0.391 50 0 CCAARO CNc1cc(C)[nH+]c(N2CCC3(CC2)[C@H](O)C[C@@H]3O)n1 ZINC000091943390 277302014 /nfs/dbraw/zinc/30/20/14/277302014.db2.gz SMCVFBSYTFRZLV-PHIMTYICSA-N 1 0 278.356 0.539 50 0 CCAARO CC[N@@H+]1CCCC[C@@H]1C(=O)N1CCN(C(=O)OC)CC1 ZINC000078499321 279264609 /nfs/dbraw/zinc/26/46/09/279264609.db2.gz KBHXYPVHYAUWMM-GFCCVEGCSA-N 1 0 283.372 0.771 50 0 CCAARO O=C([C@@H]1CCCO1)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000065432811 280087302 /nfs/dbraw/zinc/08/73/02/280087302.db2.gz LIFCOAZNYFMNIL-LBPRGKRZSA-N 1 0 290.367 0.552 50 0 CCAARO CN(CCO)C(=O)NCC1(C[NH+](C)C)CCCC1 ZINC000097136863 289088109 /nfs/dbraw/zinc/08/81/09/289088109.db2.gz WZAQUNWRJLXUNJ-UHFFFAOYSA-N 1 0 257.378 0.742 50 0 CCAARO C[N@@H+]1CC[C@H]2CN(C(=O)[C@H]3CCCCC(=O)N3)C[C@H]2C1 ZINC000408522483 290234205 /nfs/dbraw/zinc/23/42/05/290234205.db2.gz JUBVRNHDQKPJQF-YNEHKIRRSA-N 1 0 279.384 0.455 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)[C@H]2CC[C@@H](C(F)(F)F)NC2=O)C1 ZINC000191371213 295302175 /nfs/dbraw/zinc/30/21/75/295302175.db2.gz TZZZUCZDJDQISS-VGMNWLOBSA-N 1 0 293.289 0.393 50 0 CCAARO Cc1c[nH]cc1C(=O)N[C@H](CO)C[NH+]1CCCCC1 ZINC000413802162 301031756 /nfs/dbraw/zinc/03/17/56/301031756.db2.gz GSBPNDDWGYQQHH-LBPRGKRZSA-N 1 0 265.357 0.900 50 0 CCAARO O=S(=O)(C1COC1)N1CCC([NH+]2CCCC2)CC1 ZINC000097105285 304730080 /nfs/dbraw/zinc/73/00/80/304730080.db2.gz ZXASKYHCFVAOGS-UHFFFAOYSA-N 1 0 274.386 0.275 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@@H]2CCCC[C@@H]2C[NH3+])cn1C ZINC000089108114 302616448 /nfs/dbraw/zinc/61/64/48/302616448.db2.gz IMNSIVCKRCJSNO-GHMZBOCLSA-N 1 0 286.401 0.524 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)[C@H]2CC[C@H](C(F)(F)F)NC2=O)C1 ZINC000178329317 303455355 /nfs/dbraw/zinc/45/53/55/303455355.db2.gz TZZZUCZDJDQISS-HRDYMLBCSA-N 1 0 293.289 0.393 50 0 CCAARO COCc1nn(CCC[NH+]2CCCCC2)c(=O)o1 ZINC000187694530 327720179 /nfs/dbraw/zinc/72/01/79/327720179.db2.gz BSNXSAYJFHMKTH-UHFFFAOYSA-N 1 0 255.318 0.859 50 0 CCAARO Cc1nnc(SCCNC(=O)[C@@H]2C=CC[NH2+]2)s1 ZINC000534574551 328309475 /nfs/dbraw/zinc/30/94/75/328309475.db2.gz QMLPVDUAHDGABY-QMMMGPOBSA-N 1 0 270.383 0.583 50 0 CCAARO COC(=O)c1cc(O)cc(C(=O)N2CC[C@H](C[NH3+])C2)c1 ZINC000534574430 328309476 /nfs/dbraw/zinc/30/94/76/328309476.db2.gz FNMFUKXJQPHTGL-SECBINFHSA-N 1 0 278.308 0.600 50 0 CCAARO CCn1nccc1S(=O)(=O)NCC1CC[NH2+]CC1 ZINC000534582585 328312648 /nfs/dbraw/zinc/31/26/48/328312648.db2.gz OLIDJSIPXWVHIH-UHFFFAOYSA-N 1 0 272.374 0.181 50 0 CCAARO CO[C@H]1CN(C)C[C@@H]1NC(=O)c1ncoc1C(C)C ZINC000534585916 328315297 /nfs/dbraw/zinc/31/52/97/328315297.db2.gz GGUPHSORSJCOHA-UWVGGRQHSA-N 1 0 267.329 0.857 50 0 CCAARO CCCn1nccc1C(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534631801 328331745 /nfs/dbraw/zinc/33/17/45/328331745.db2.gz QCLSNNCAPUTWNY-JSGCOSHPSA-N 1 0 292.383 0.886 50 0 CCAARO C[C@H](CCC(=O)NCCc1cc[nH]n1)[NH+]1CCN(C)CC1 ZINC000534639500 328335506 /nfs/dbraw/zinc/33/55/06/328335506.db2.gz BJWVSNJTYHZNOB-CYBMUJFWSA-N 1 0 293.415 0.485 50 0 CCAARO COc1ccc2c(c1)C(=O)N1C[C@H]([NH+](C)C)C[C@H]1C(=O)N2 ZINC000534641529 328336356 /nfs/dbraw/zinc/33/63/56/328336356.db2.gz YTIPJHSHSNOFIE-RNCFNFMXSA-N 1 0 289.335 0.792 50 0 CCAARO CSCCC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534650111 328336606 /nfs/dbraw/zinc/33/66/06/328336606.db2.gz HQMIWGKQVPOCTR-QWRGUYRKSA-N 1 0 258.387 0.719 50 0 CCAARO CCc1ccccc1C(=O)NC[C@@H](O)C[NH+](C)C ZINC000534650533 328336786 /nfs/dbraw/zinc/33/67/86/328336786.db2.gz CJNDMNXKNLDICW-GFCCVEGCSA-N 1 0 250.342 0.901 50 0 CCAARO CCOC(=O)N1CC[C@H]([NH2+]CCc2ncc[nH]2)C1 ZINC000534649168 328343632 /nfs/dbraw/zinc/34/36/32/328343632.db2.gz FKIMHBTXGBCORI-JTQLQIEISA-N 1 0 252.318 0.773 50 0 CCAARO CSCCC(=O)NCC[NH+]1CCC(CO)CC1 ZINC000534668510 328346348 /nfs/dbraw/zinc/34/63/48/328346348.db2.gz HOROFZVCXDMBBV-UHFFFAOYSA-N 1 0 260.403 0.560 50 0 CCAARO CN(C)c1cc(Sc2nnc(C[NH3+])n2C)ncn1 ZINC000534669742 328346974 /nfs/dbraw/zinc/34/69/74/328346974.db2.gz UFWWLTDSETYVGA-UHFFFAOYSA-N 1 0 265.346 0.281 50 0 CCAARO CC(C)N1CCC[C@H]([N@H+](C)C2(CO)CCOCC2)C1=O ZINC000192812488 335306647 /nfs/dbraw/zinc/30/66/47/335306647.db2.gz HUSQCGHBLNSRSC-ZDUSSCGKSA-N 1 0 284.400 0.859 50 0 CCAARO C[C@H](C(=O)NCCNC(=O)N(C)C)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000195556435 336056107 /nfs/dbraw/zinc/05/61/07/336056107.db2.gz BNNLSLGYAYYWCQ-GRYCIOLGSA-N 1 0 284.404 0.635 50 0 CCAARO CSCC[C@H](NC(C)=O)C(=O)N1C[C@@H]2C[N@@H+](C)C[C@@H]2C1 ZINC000670452239 545236073 /nfs/dbraw/zinc/23/60/73/545236073.db2.gz IDHLRCIYTFJIRY-XQQFMLRXSA-N 1 0 299.440 0.264 50 0 CCAARO COc1cccc2ncn(C[C@@H]3CC[NH2+]C[C@H]3O)c(=O)c21 ZINC000670456508 545236507 /nfs/dbraw/zinc/23/65/07/545236507.db2.gz MTZAORVGCPFYRP-CMPLNLGQSA-N 1 0 289.335 0.376 50 0 CCAARO Cc1noc(CN2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)n1 ZINC000670464474 545236848 /nfs/dbraw/zinc/23/68/48/545236848.db2.gz LLAKAYDUEMXJME-QWRGUYRKSA-N 1 0 252.318 0.019 50 0 CCAARO COCCN(C)CC(=O)N1CC[C@@H]([NH+]2CCCCC2)C1 ZINC000670468330 545237022 /nfs/dbraw/zinc/23/70/22/545237022.db2.gz POKSSBRFFZLZEE-CQSZACIVSA-N 1 0 283.416 0.651 50 0 CCAARO CC(C)(C)OC(=O)[C@H]1C[C@@H]([NH3+])[C@@H](n2ccnn2)C1 ZINC000675050847 545320550 /nfs/dbraw/zinc/32/05/50/545320550.db2.gz UIIHLQIYHBLSOW-AEJSXWLSSA-N 1 0 252.318 0.898 50 0 CCAARO CC[C@@H](O)C[NH+]1CCN(c2ncc(C)c(C)n2)CC1 ZINC000152268081 535813306 /nfs/dbraw/zinc/81/33/06/535813306.db2.gz NNEOJURNWLGWNR-CYBMUJFWSA-N 1 0 264.373 0.986 50 0 CCAARO OC[C@H]1C[NH2+]CCN1CCc1ccc2c(c1)CCO2 ZINC000685943260 545870582 /nfs/dbraw/zinc/87/05/82/545870582.db2.gz IYBVZRVGFIOZOE-CQSZACIVSA-N 1 0 262.353 0.430 50 0 CCAARO CC1(C)CN(CCNC(=O)[C@@H]2[NH2+]CC23CCCC3)CCO1 ZINC000888101518 614655277 /nfs/dbraw/zinc/65/52/77/614655277.db2.gz GCRSLHKNKHTKNA-ZDUSSCGKSA-N 1 0 295.427 0.746 50 0 CCAARO CC[C@@H](CNC(=O)c1nccn1C)N1CC[NH+](C)CC1 ZINC000952970648 615484347 /nfs/dbraw/zinc/48/43/47/615484347.db2.gz WEOADSIRFKHTST-LBPRGKRZSA-N 1 0 279.388 0.176 50 0 CCAARO CN1CC[NH+]([C@@H]2CCN(Cc3ccsc3)C[C@H]2O)CC1 ZINC000023373617 623425324 /nfs/dbraw/zinc/42/53/24/623425324.db2.gz DNRQOBIMJWOUBW-HUUCEWRRSA-N 1 0 295.452 0.931 50 0 CCAARO Cc1ccnn1CC[NH+]1CCC(N2CCOCC2)CC1 ZINC000299781754 625663272 /nfs/dbraw/zinc/66/32/72/625663272.db2.gz UTWYPKLDFFCSMR-UHFFFAOYSA-N 1 0 278.400 0.988 50 0 CCAARO CC(C)[N@@H+]1CC[C@@H](CN(C)CCn2cc[nH]c2=O)C1 ZINC000252478841 630871261 /nfs/dbraw/zinc/87/12/61/630871261.db2.gz AVTLEBVBJZUWRE-ZDUSSCGKSA-N 1 0 266.389 0.839 50 0 CCAARO CNS(=O)(=O)N1C[C@@H](C[NH3+])[C@H](c2ccccc2)C1 ZINC000306065400 631857905 /nfs/dbraw/zinc/85/79/05/631857905.db2.gz YAENYQFSTGDOHU-NEPJUHHUSA-N 1 0 269.370 0.125 50 0 CCAARO C/C=C/CS(=O)(=O)NC[C@H](O)C[NH+]1CCC(C)CC1 ZINC000095433037 633334708 /nfs/dbraw/zinc/33/47/08/633334708.db2.gz MUIINMNJUILAKG-OOPCZODUSA-N 1 0 290.429 0.575 50 0 CCAARO CCC(=O)N1CC[C@@H]2COCC[N@H+](CCOC)[C@@H]2C1 ZINC000169748544 635300016 /nfs/dbraw/zinc/30/00/16/635300016.db2.gz DQSNEEYEROPZIQ-CHWSQXEVSA-N 1 0 270.373 0.592 50 0 CCAARO CCC[N@@H+]1CCCN(C(=O)[C@H]2CC(=O)N(C3CC3)C2)CC1 ZINC000019113928 650991677 /nfs/dbraw/zinc/99/16/77/650991677.db2.gz JNARQXHSXYTEHA-ZDUSSCGKSA-N 1 0 293.411 0.942 50 0 CCAARO COCC[NH+]1CCN(Cc2ccc[nH]c2=O)CC1 ZINC000020534112 651051505 /nfs/dbraw/zinc/05/15/05/651051505.db2.gz VUHSEELLALEPNB-UHFFFAOYSA-N 1 0 251.330 0.139 50 0 CCAARO O=C(CC1CCCC1)NCC1CC[NH+](C[C@H](O)CO)CC1 ZINC000952963056 649613086 /nfs/dbraw/zinc/61/30/86/649613086.db2.gz HJBPGRPRZFLBSV-HNNXBMFYSA-N 1 0 298.427 0.748 50 0 CCAARO C[C@H](Cn1cncn1)C(=O)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000952991179 649615018 /nfs/dbraw/zinc/61/50/18/649615018.db2.gz POFRIDPLGWGJNV-LBELIVKGSA-N 1 0 275.356 0.123 50 0 CCAARO Cn1nccc1[C@H]([NH3+])[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 ZINC000958527935 649810278 /nfs/dbraw/zinc/81/02/78/649810278.db2.gz IZNTVKINVWQQRN-FZMZJTMJSA-N 1 0 296.371 0.792 50 0 CCAARO [NH3+][C@H](c1ccns1)C1(O)C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000958528676 649810463 /nfs/dbraw/zinc/81/04/63/649810463.db2.gz YQEBGJMQQFLZNT-BLFSSDSTSA-N 1 0 288.394 0.614 50 0 CCAARO Cc1cccc(N2CCN(C[C@]3(O)CC[NH2+]C3)CC2)c1 ZINC000694135303 811349441 /nfs/dbraw/zinc/34/94/41/811349441.db2.gz OKROROKCLULMSK-INIZCTEOSA-N 1 0 275.396 0.841 50 0 CCAARO CC(C)(C(=O)NCCc1ncc[nH]1)[NH+]1CCCC1 ZINC000426405774 812791134 /nfs/dbraw/zinc/79/11/34/812791134.db2.gz STDIILSZFMIPAX-UHFFFAOYSA-N 1 0 250.346 0.943 50 0 CCAARO O=C1NCCN1CC[NH2+]C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000063885014 816228110 /nfs/dbraw/zinc/22/81/10/816228110.db2.gz CHQJBMDRTOBVJH-UONOGXRCSA-N 1 0 280.416 0.866 50 0 CCAARO CC[NH+](CC)CC1(NS(=O)(=O)N2CCCC2)CC1 ZINC000823076015 821503483 /nfs/dbraw/zinc/50/34/83/821503483.db2.gz GGHROAFRCKKBJD-UHFFFAOYSA-N 1 0 275.418 0.791 50 0 CCAARO CN(C)S(=O)(=O)CCC[N@H+](C)CCC1(O)CCCC1 ZINC000823693120 821531804 /nfs/dbraw/zinc/53/18/04/821531804.db2.gz ZIUHQUWZGVNEPG-UHFFFAOYSA-N 1 0 292.445 0.895 50 0 CCAARO COCC[N@@H+]1CCC[C@H](CNC(=O)c2cncc(O)c2)C1 ZINC000824413120 821630109 /nfs/dbraw/zinc/63/01/09/821630109.db2.gz CYJJNJVELBQIDN-GFCCVEGCSA-N 1 0 293.367 0.875 50 0 CCAARO Cc1nonc1CC(=O)NCCNc1cc[nH+]cc1C ZINC000827856023 821705506 /nfs/dbraw/zinc/70/55/06/821705506.db2.gz APQHNGHJGAOUHE-UHFFFAOYSA-N 1 0 275.312 0.274 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)c1c[nH]c(=O)[nH]1 ZINC000828137139 821733468 /nfs/dbraw/zinc/73/34/68/821733468.db2.gz XXLIANQBDVMTTF-UHFFFAOYSA-N 1 0 261.285 0.083 50 0 CCAARO CC(C)C[C@H](C[NH3+])CC(=O)OC[C@H]1CCS(=O)(=O)C1 ZINC000585123720 839610715 /nfs/dbraw/zinc/61/07/15/839610715.db2.gz XTEHGBHQHICEQB-NEPJUHHUSA-N 1 0 291.413 0.975 50 0 CCAARO CCCCCOCC(=O)N[C@@H](C)[C@@H]1C[N@H+](C)CCN1C ZINC000585126290 839613786 /nfs/dbraw/zinc/61/37/86/839613786.db2.gz VNQUWHXWACOMKN-KBPBESRZSA-N 1 0 285.432 0.944 50 0 CCAARO O=c1cc(NCCC[N@H+]2CCC[C@H](O)C2)nc[nH]1 ZINC000952874126 841578956 /nfs/dbraw/zinc/57/89/56/841578956.db2.gz WXWQGXSLZPEIEY-JTQLQIEISA-N 1 0 252.318 0.441 50 0 CCAARO CC(C)[NH+]1CCC(C(=O)N2CCC[C@](O)(CO)CC2)CC1 ZINC000952872585 841579275 /nfs/dbraw/zinc/57/92/75/841579275.db2.gz RQHQSOZAYGUZKU-MRXNPFEDSA-N 1 0 298.427 0.843 50 0 CCAARO O=C(NCC1CCCCC1)NC[C@@]1(O)CCC[NH2+]C1 ZINC000426399017 230417378 /nfs/dbraw/zinc/41/73/78/230417378.db2.gz KQBKRWGWCZRKQT-CQSZACIVSA-N 1 0 269.389 0.980 50 0 CCAARO [NH3+][C@@H](CO)C(=O)NCCCc1nc2cc(F)ccc2[nH]1 ZINC000220602465 230397630 /nfs/dbraw/zinc/39/76/30/230397630.db2.gz JHKVTJAKUJBOBK-VIFPVBQESA-N 1 0 280.303 0.070 50 0 CCAARO C[C@H](Cn1cccn1)C(=O)NCC1([NH+](C)C)CCOCC1 ZINC000223060562 230398951 /nfs/dbraw/zinc/39/89/51/230398951.db2.gz SXHXPXYLDHSOPQ-CYBMUJFWSA-N 1 0 294.399 0.746 50 0 CCAARO Nc1cc(N2CC[N@H+](Cc3ccccc3)C[C@@H](O)C2)ncn1 ZINC000095530204 185005164 /nfs/dbraw/zinc/00/51/64/185005164.db2.gz NAJUSJMTIFHUMZ-CQSZACIVSA-N 1 0 299.378 0.742 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1cc(-n2cccn2)ccn1 ZINC000125146765 187171555 /nfs/dbraw/zinc/17/15/55/187171555.db2.gz AATMLEKDYCJIDE-LLVKDONJSA-N 1 0 271.324 0.701 50 0 CCAARO COCCNC(=O)N1CCCC[C@H]([NH+]2CCN(C)CC2)C1 ZINC000093886194 349556611 /nfs/dbraw/zinc/55/66/11/349556611.db2.gz URAXJYKFAQWVQJ-AWEZNQCLSA-N 1 0 298.431 0.444 50 0 CCAARO CN1CCN(C(=O)c2csc(CC[NH3+])n2)C(C)(C)C1=O ZINC000094866184 349577654 /nfs/dbraw/zinc/57/76/54/349577654.db2.gz MGNKUMOXNGCAGM-UHFFFAOYSA-N 1 0 296.396 0.337 50 0 CCAARO Cc1cc(N2CCC3(CC2)OCCC[C@H]3O)nc(N)[nH+]1 ZINC000095355583 349601744 /nfs/dbraw/zinc/60/17/44/349601744.db2.gz CRWCSFQXSJUAMK-LLVKDONJSA-N 1 0 278.356 0.878 50 0 CCAARO C[NH+](C)CC1CCN(C(=O)NCCN2CCOCC2)CC1 ZINC000095350789 349602188 /nfs/dbraw/zinc/60/21/88/349602188.db2.gz COWWPIZUCXOROS-UHFFFAOYSA-N 1 0 298.431 0.302 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CCC(=O)NCCc1cc(=O)[nH]cn1 ZINC000095355771 349602253 /nfs/dbraw/zinc/60/22/53/349602253.db2.gz WYJVTETZTGFGRX-ZDUSSCGKSA-N 1 0 292.383 0.693 50 0 CCAARO C[C@@H](C1CCN(c2cc(N)ncn2)CC1)[NH+]1CCOCC1 ZINC000095379152 349604847 /nfs/dbraw/zinc/60/48/47/349604847.db2.gz QDATZDSVHNUGGD-LBPRGKRZSA-N 1 0 291.399 0.996 50 0 CCAARO Cc1ccccc1CNC(=O)C[N@H+]1C[C@@H](C)[C@H](O)C1 ZINC000095454164 349612915 /nfs/dbraw/zinc/61/29/15/349612915.db2.gz GTPQTKSSRKKRNQ-TZMCWYRMSA-N 1 0 262.353 0.924 50 0 CCAARO Cc1ncc(C(=O)N2CCC[C@H]([NH3+])CC2)c(=O)[nH]1 ZINC000218955069 282142273 /nfs/dbraw/zinc/14/22/73/282142273.db2.gz VWPIZBGYHJHGGO-VIFPVBQESA-N 1 0 250.302 0.032 50 0 CCAARO O=C(Cn1c(=O)[nH]c2ccccc21)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000095498235 349614574 /nfs/dbraw/zinc/61/45/74/349614574.db2.gz OALZZQLGBJTDQW-PHIMTYICSA-N 1 0 286.335 0.007 50 0 CCAARO C[C@H](Cc1ccc(F)cc1)[NH2+]CCN1C(=O)CNC1=O ZINC000097095419 349628107 /nfs/dbraw/zinc/62/81/07/349628107.db2.gz WHQUDFWGDRVNSN-SNVBAGLBSA-N 1 0 279.315 0.898 50 0 CCAARO COCC[N@@H+]1CC[C@@H](C(=O)NCc2cc(C)nn2C)C1 ZINC000097259338 349636692 /nfs/dbraw/zinc/63/66/92/349636692.db2.gz XTTGSJFIXNDJEA-GFCCVEGCSA-N 1 0 280.372 0.313 50 0 CCAARO CCOc1ccc(CN2CCN([C@@H]3CC[NH2+]C3)CC2)cn1 ZINC000097797742 349648090 /nfs/dbraw/zinc/64/80/90/349648090.db2.gz NUKUNZHBSQADJY-OAHLLOKOSA-N 1 0 290.411 0.960 50 0 CCAARO CC(C)C[N@@H+]1CCN(C(=O)c2ccc[nH]2)C[C@H](O)C1 ZINC000097568865 349643482 /nfs/dbraw/zinc/64/34/82/349643482.db2.gz TXKHIVPDOQNTIB-GFCCVEGCSA-N 1 0 265.357 0.789 50 0 CCAARO CC(C)C[N@@H+]1CCN(C(=O)c2ccc[nH]2)C[C@@H](O)C1 ZINC000097568866 349643540 /nfs/dbraw/zinc/64/35/40/349643540.db2.gz TXKHIVPDOQNTIB-LBPRGKRZSA-N 1 0 265.357 0.789 50 0 CCAARO O=C([O-])[C@@H]1C[N@H+](C[C@H]2[C@@H]3C[NH2+]C[C@H]23)C[C@H]1c1ccncc1 ZINC000102825834 349685323 /nfs/dbraw/zinc/68/53/23/349685323.db2.gz CHLGIPKBSMIHAA-XPABHHOTSA-N 1 0 287.363 0.647 50 0 CCAARO O=C(NC1CC1)[C@@H]1C[N@@H+](Cc2ccncc2F)C[C@H]1CO ZINC000253413707 352534230 /nfs/dbraw/zinc/53/42/30/352534230.db2.gz VMWHBCCJUMWYBG-WCQYABFASA-N 1 0 293.342 0.540 50 0 CCAARO COC[C@H](C)N1CCN(C(=O)CCC2CC[NH2+]CC2)CC1 ZINC000253418614 352534945 /nfs/dbraw/zinc/53/49/45/352534945.db2.gz UDOVPCVLFSNYAR-AWEZNQCLSA-N 1 0 297.443 0.945 50 0 CCAARO Cn1cc(C(=O)NCC(C)(C)C[NH+](C)C)ccc1=O ZINC000127874134 187338553 /nfs/dbraw/zinc/33/85/53/187338553.db2.gz NYTOCIRPNUHJQO-UHFFFAOYSA-N 1 0 265.357 0.703 50 0 CCAARO Cc1nnc2ccc(NC[C@H](O)C[NH+]3CCCCC3)nn12 ZINC000044978757 282351129 /nfs/dbraw/zinc/35/11/29/282351129.db2.gz RERYKPLHMKUNLP-LBPRGKRZSA-N 1 0 290.371 0.691 50 0 CCAARO C[C@H]1CC[N@H+](Cc2nc(N)nc(N)n2)C[C@H](C)C1 ZINC000127276447 187294215 /nfs/dbraw/zinc/29/42/15/187294215.db2.gz QNEQIMMOVHRQSR-DTWKUNHWSA-N 1 0 250.350 0.904 50 0 CCAARO O=C(N[C@@H]1CCC[NH2+]C1)c1cc(C(F)(F)F)n[nH]1 ZINC000097785612 185668143 /nfs/dbraw/zinc/66/81/43/185668143.db2.gz BVJZQACNLBWWQH-ZCFIWIBFSA-N 1 0 262.235 0.910 50 0 CCAARO CCn1cc(Br)c(C(=O)N2CC[NH2+]CC2)n1 ZINC000002578512 347969781 /nfs/dbraw/zinc/96/97/81/347969781.db2.gz GDIMSNRZHUDRQY-UHFFFAOYSA-N 1 0 287.161 0.711 50 0 CCAARO CC(C)(C)[NH2+]C[C@@H](O)COc1cccc2[nH]c(=O)[nH]c21 ZINC000003979134 347987912 /nfs/dbraw/zinc/98/79/12/347987912.db2.gz UMQUQWCJKFOUGV-SECBINFHSA-N 1 0 279.340 0.984 50 0 in-vitro CCAARO O=C(CN1CC[NH2+]CC1)N1CCCc2ccccc21 ZINC000019976716 348074752 /nfs/dbraw/zinc/07/47/52/348074752.db2.gz CYNQCTLKESINQS-UHFFFAOYSA-N 1 0 259.353 0.871 50 0 CCAARO O=S(=O)(N[C@@H]1CCC[NH2+]C1)c1cccc(F)c1 ZINC000019279708 348058835 /nfs/dbraw/zinc/05/88/35/348058835.db2.gz GNENRVSFKFTRMK-SNVBAGLBSA-N 1 0 258.318 0.856 50 0 CCAARO O=c1c(CN2CC[NH2+]CC2)cc2cccc3c2n1CC3 ZINC000033373476 348145288 /nfs/dbraw/zinc/14/52/88/348145288.db2.gz GVRPCGOUGZFOFF-UHFFFAOYSA-N 1 0 269.348 0.963 50 0 CCAARO O=S(=O)(N[C@@H]1CC[NH2+]C1)c1cc(F)ccc1F ZINC000036284458 348163101 /nfs/dbraw/zinc/16/31/01/348163101.db2.gz BLUJSOVMNHBQRC-MRVPVSSYSA-N 1 0 262.281 0.605 50 0 CCAARO O=S(=O)(N[C@H]1CC[NH2+]C1)c1cc(F)ccc1F ZINC000036284459 348163822 /nfs/dbraw/zinc/16/38/22/348163822.db2.gz BLUJSOVMNHBQRC-QMMMGPOBSA-N 1 0 262.281 0.605 50 0 CCAARO C[C@@H]1C[C@@H](C)C[NH+](CCNC(=O)Cn2ccccc2=O)C1 ZINC000036391933 348166639 /nfs/dbraw/zinc/16/66/39/348166639.db2.gz JIRBYXDRSIMPDD-ZIAGYGMSSA-N 1 0 291.395 0.942 50 0 CCAARO O=S(=O)(N[C@H]1CCC[NH2+]C1)c1ccc(F)cc1F ZINC000036905543 348175024 /nfs/dbraw/zinc/17/50/24/348175024.db2.gz YTYAZNSZAYIDKO-VIFPVBQESA-N 1 0 276.308 0.995 50 0 CCAARO O=C(Nc1cnc(-c2ccccc2)nc1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037031490 348181434 /nfs/dbraw/zinc/18/14/34/348181434.db2.gz NLNMDTBDAYBAPS-QWHCGFSZSA-N 1 0 284.319 0.805 50 0 CCAARO CC[C@@H]([NH3+])C(=O)N1CCN(c2ccc(O)cc2)CC1 ZINC000037797751 348204809 /nfs/dbraw/zinc/20/48/09/348204809.db2.gz QAVSGEQMGBHPTJ-CYBMUJFWSA-N 1 0 263.341 0.778 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N(C)Cc1nnc2n1CCC2 ZINC000037818498 348210138 /nfs/dbraw/zinc/21/01/38/348210138.db2.gz JBWPHGXNSYDZKO-NSHDSACASA-N 1 0 251.334 0.166 50 0 CCAARO [NH3+]C[C@H]1CN(S(=O)(=O)c2ccccc2F)CCO1 ZINC000041161946 348249432 /nfs/dbraw/zinc/24/94/32/348249432.db2.gz SJHNSNCSQKEFKG-VIFPVBQESA-N 1 0 274.317 0.174 50 0 CCAARO O=C1CCC(c2ccc(N3CC[NH2+]CC3)cc2)=NN1 ZINC000039350576 348229295 /nfs/dbraw/zinc/22/92/95/348229295.db2.gz QFRGPWKEQFZCJO-UHFFFAOYSA-N 1 0 258.325 0.710 50 0 CCAARO O=C(NCc1cccc(Br)c1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000042419119 348279867 /nfs/dbraw/zinc/27/98/67/348279867.db2.gz ODTXPUOASNIPPJ-QWRGUYRKSA-N 1 0 299.168 0.788 50 0 CCAARO COc1ccccc1N1CCN(C(=O)[C@@H](C)C[NH3+])CC1 ZINC000044799045 348326667 /nfs/dbraw/zinc/32/66/67/348326667.db2.gz XGWCRPCWMZSCRJ-LBPRGKRZSA-N 1 0 277.368 0.939 50 0 CCAARO COc1ccc(S(=O)(=O)N2CC[C@H]([NH3+])C2)cc1F ZINC000050242079 348471461 /nfs/dbraw/zinc/47/14/61/348471461.db2.gz PHLKAWPGPMTNKU-QMMMGPOBSA-N 1 0 274.317 0.556 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)Cc1cc(C)ccc1C ZINC000053144894 348521219 /nfs/dbraw/zinc/52/12/19/348521219.db2.gz GKMZFLQQQQHGDE-KBPBESRZSA-N 1 0 262.353 0.949 50 0 CCAARO O=S(=O)(NC[C@@H]1CCC[NH2+]1)c1cccc(F)c1 ZINC000053254949 348523586 /nfs/dbraw/zinc/52/35/86/348523586.db2.gz VXQMFSGZJJNIJZ-JTQLQIEISA-N 1 0 258.318 0.856 50 0 CCAARO CCOC(=O)c1ccc(OC[C@@H](O)C[N@H+](C)CCO)cc1 ZINC000060477997 348644658 /nfs/dbraw/zinc/64/46/58/348644658.db2.gz YEHNPTMWWDEMOD-ZDUSSCGKSA-N 1 0 297.351 0.527 50 0 CCAARO CC(C)CC[NH+]1CCN(C(=O)c2c[nH]c(=O)[nH]2)CC1 ZINC000065390789 348712317 /nfs/dbraw/zinc/71/23/17/348712317.db2.gz QFFZYASAMPQPEC-UHFFFAOYSA-N 1 0 266.345 0.507 50 0 CCAARO CN(C)[C@@]1(C[NH2+]CC(=O)Nc2cnccn2)CCSC1 ZINC000065386365 348712805 /nfs/dbraw/zinc/71/28/05/348712805.db2.gz NGSDSGKRQSWVDC-CYBMUJFWSA-N 1 0 295.412 0.442 50 0 CCAARO Cc1cc(C[C@@H](C)[NH2+]CC(=O)Nc2cnccn2)[nH]n1 ZINC000065385085 348712940 /nfs/dbraw/zinc/71/29/40/348712940.db2.gz UVBVRWDMMNDPBW-SECBINFHSA-N 1 0 274.328 0.667 50 0 CCAARO COC(=O)[C@@H]1C[C@@H]([NH+](C)C)CN1C(=O)c1occc1C ZINC000065398036 348713461 /nfs/dbraw/zinc/71/34/61/348713461.db2.gz DYOOJWXUAZNSRD-MNOVXSKESA-N 1 0 280.324 0.906 50 0 CCAARO C[C@H]1CNC(=O)CC[N@@H+]1Cc1ccc2nonc2c1 ZINC000065405506 348714354 /nfs/dbraw/zinc/71/43/54/348714354.db2.gz HMSDQTVMUVDWDN-VIFPVBQESA-N 1 0 260.297 0.933 50 0 CCAARO CN(C)c1ncccc1CNC(=O)N1CCC[N@H+](C)CC1 ZINC000065423945 348715250 /nfs/dbraw/zinc/71/52/50/348715250.db2.gz CMOIHYIYTVGBII-UHFFFAOYSA-N 1 0 291.399 0.995 50 0 CCAARO O=C(NC[C@@H](O)C[NH+]1CCCCC1)Nc1cn[nH]c1 ZINC000065449397 348716215 /nfs/dbraw/zinc/71/62/15/348716215.db2.gz TWTMGZBNPLRZPA-LLVKDONJSA-N 1 0 267.333 0.378 50 0 CCAARO C[C@@H](CNC(=O)NCc1cc[nH]n1)[NH+]1CCCC1 ZINC000065451734 348716425 /nfs/dbraw/zinc/71/64/25/348716425.db2.gz IGQCOFJHPXFEAO-JTQLQIEISA-N 1 0 251.334 0.693 50 0 CCAARO CC[N@@H+]1CCC[C@](C)(C(=O)NCCCn2cncn2)C1 ZINC000065529207 348720234 /nfs/dbraw/zinc/72/02/34/348720234.db2.gz KHDXJEXFBOFXAO-AWEZNQCLSA-N 1 0 279.388 0.906 50 0 CCAARO Cc1cc(C(=O)N2CCO[C@H](C[NH3+])C2)ccc1F ZINC000063055175 348675759 /nfs/dbraw/zinc/67/57/59/348675759.db2.gz ZMABKFWZJVFOLK-LLVKDONJSA-N 1 0 252.289 0.934 50 0 CCAARO COCC[N@@H+]1CCC[C@H](c2nc3c([nH]2)C(=O)NCCC3)C1 ZINC000065382402 348711391 /nfs/dbraw/zinc/71/13/91/348711391.db2.gz IPRHSYVTSMNARO-NSHDSACASA-N 1 0 292.383 0.912 50 0 CCAARO Cc1n[nH]c(CCC(=O)N[C@@H]2CC[C@@H]([NH3+])C2)c1C ZINC000067908089 348790483 /nfs/dbraw/zinc/79/04/83/348790483.db2.gz SBAHOJLJQFZOQS-GHMZBOCLSA-N 1 0 250.346 0.955 50 0 CCAARO CNC(=O)CCN(C)C(=O)[C@@H]([NH3+])CC1CCCCC1 ZINC000067946469 348791115 /nfs/dbraw/zinc/79/11/15/348791115.db2.gz PIMPSPGIELAWDX-LBPRGKRZSA-N 1 0 269.389 0.879 50 0 CCAARO O=C1CC[N@H+](C[C@@H](O)c2ccccc2F)CCN1 ZINC000068334175 348807721 /nfs/dbraw/zinc/80/77/21/348807721.db2.gz SYPHKQXNADNVJY-GFCCVEGCSA-N 1 0 252.289 0.681 50 0 CCAARO CCn1nc(C)c(C[NH2+]C[C@@H]2CN(C)CCO2)c1C ZINC000069347291 348841766 /nfs/dbraw/zinc/84/17/66/348841766.db2.gz MZLSFIHELSCVCF-CYBMUJFWSA-N 1 0 266.389 0.940 50 0 CCAARO Cc1nn(C)c(Cl)c1C[NH2+]C[C@@H]1CN(C)CCO1 ZINC000069347303 348841854 /nfs/dbraw/zinc/84/18/54/348841854.db2.gz STICPXFDWJUALX-SNVBAGLBSA-N 1 0 272.780 0.802 50 0 CCAARO O=C(C1CCOCC1)N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000069711182 348858247 /nfs/dbraw/zinc/85/82/47/348858247.db2.gz XJADBUUAJIQLGR-CQSZACIVSA-N 1 0 296.411 0.984 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000069738509 348859152 /nfs/dbraw/zinc/85/91/52/348859152.db2.gz WXTTZGWOKGJENF-BFHYXJOUSA-N 1 0 294.399 0.805 50 0 CCAARO C[C@@H]1CCCN(C(=O)C[NH2+][C@@H]2CCc3ncnn3C2)C1 ZINC000069739222 348859396 /nfs/dbraw/zinc/85/93/96/348859396.db2.gz AVTRSNYOZRLPHR-VXGBXAGGSA-N 1 0 277.372 0.441 50 0 CCAARO CC(C)(C)[C@H](O)C[NH+]1CCN(C(=O)[C@H]2CCOC2)CC1 ZINC000069771711 348860400 /nfs/dbraw/zinc/86/04/00/348860400.db2.gz HPZXEUFHBWKESC-QWHCGFSZSA-N 1 0 284.400 0.574 50 0 CCAARO C[C@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@@H]1Cn1cccn1 ZINC000070003957 348868810 /nfs/dbraw/zinc/86/88/10/348868810.db2.gz OLAMECBLWRKBRT-ZIAGYGMSSA-N 1 0 292.383 0.595 50 0 CCAARO [NH3+]C1CCN(C(=O)c2cn(-c3cccc(F)c3)nn2)CC1 ZINC000071775238 348911135 /nfs/dbraw/zinc/91/11/35/348911135.db2.gz AMTKHXDCIQIQIF-UHFFFAOYSA-N 1 0 289.314 0.970 50 0 CCAARO COC(=O)CCN1C[C@@H](C)[N@H+](CCC(=O)OC)C[C@H]1C ZINC000071771293 348911177 /nfs/dbraw/zinc/91/11/77/348911177.db2.gz VSGRPYHDZGUYJH-VXGBXAGGSA-N 1 0 286.372 0.507 50 0 CCAARO Cc1cnn(CC[NH2+]Cc2cccc(OCC(N)=O)c2)c1 ZINC000072253158 348917257 /nfs/dbraw/zinc/91/72/57/348917257.db2.gz SHAKFIWUDVLQNU-UHFFFAOYSA-N 1 0 288.351 0.845 50 0 CCAARO CCN1CCO[C@@H](C[NH2+]CCC(=O)Nc2cc(C)on2)C1 ZINC000072268770 348918008 /nfs/dbraw/zinc/91/80/08/348918008.db2.gz XLYPZPQSRHEUBQ-LBPRGKRZSA-N 1 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GTOSUOFYRWUWGN-UHFFFAOYSA-N 1 0 265.357 0.950 50 0 CCAARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)C[C@@H]2CCCCO2)C1 ZINC000076058462 349066260 /nfs/dbraw/zinc/06/62/60/349066260.db2.gz OVRHXNZGMZLQJA-RWMBFGLXSA-N 1 0 290.429 0.815 50 0 CCAARO CC(C)n1nc2c(cc1=O)C[N@@H+](CCn1cncn1)CC2 ZINC000076064963 349067271 /nfs/dbraw/zinc/06/72/71/349067271.db2.gz NXMWVAFSBJECMA-UHFFFAOYSA-N 1 0 288.355 0.474 50 0 CCAARO C[NH+](C)CCCNC(=O)CCc1nc2cccnc2[nH]1 ZINC000079494176 349180054 /nfs/dbraw/zinc/18/00/54/349180054.db2.gz MDRWXANIEUPBLU-UHFFFAOYSA-N 1 0 275.356 0.958 50 0 CCAARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)[C@@H]2CCOC2)C1 ZINC000078899162 349158951 /nfs/dbraw/zinc/15/89/51/349158951.db2.gz ODHCNDBTWPSSQX-HBNTYKKESA-N 1 0 262.375 0.035 50 0 CCAARO C[C@H]1C[C@H](NS(N)(=O)=O)CC[N@@H+]1Cc1ccccc1 ZINC000080275877 349206448 /nfs/dbraw/zinc/20/64/48/349206448.db2.gz UDNYGHPUBAXJLE-WCQYABFASA-N 1 0 283.397 0.833 50 0 CCAARO CC(C)N1C(=O)N[C@@]2(CC[N@H+](CCOCC3CC3)C2)C1=O ZINC000084597353 349323897 /nfs/dbraw/zinc/32/38/97/349323897.db2.gz PWNAEYWJISWWIK-OAHLLOKOSA-N 1 0 295.383 0.818 50 0 CCAARO C[C@H]1C[N@H+](C)CCN1CC(=O)NCCCn1cccn1 ZINC000089939011 349414908 /nfs/dbraw/zinc/41/49/08/349414908.db2.gz KXWHUIXHWAISAY-ZDUSSCGKSA-N 1 0 279.388 0.025 50 0 CCAARO CC[C@H]1CN(C(=O)CN2CSCC2=O)C[C@@H]1[NH+](C)C ZINC000089948418 349415671 /nfs/dbraw/zinc/41/56/71/349415671.db2.gz BPTRSMSBGIZEHD-QWRGUYRKSA-N 1 0 285.413 0.318 50 0 CCAARO CCC1(CC)[C@H](OC)C[C@@H]1[N@H+](C)CCS(N)(=O)=O ZINC000089948127 349415677 /nfs/dbraw/zinc/41/56/77/349415677.db2.gz RVQRXHBQONLTOW-WDEREUQCSA-N 1 0 278.418 0.800 50 0 CCAARO CC(=O)N[C@H]1CCC[N@@H+](Cc2cnn(C)c2C)C1 ZINC000121458365 350039886 /nfs/dbraw/zinc/03/98/86/350039886.db2.gz ONQHMXWGRPZEAQ-ZDUSSCGKSA-N 1 0 250.346 0.829 50 0 CCAARO CC(C)n1nnnc1C[NH2+][C@@H]1CCCC[C@@H]1CO ZINC000125123768 350115113 /nfs/dbraw/zinc/11/51/13/350115113.db2.gz ZJEAAVOWARPBNL-GHMZBOCLSA-N 1 0 253.350 0.895 50 0 CCAARO COC[C@H](O)C[N@@H+]1CCCC[C@H]1CN1CCOCC1 ZINC000127211162 350163503 /nfs/dbraw/zinc/16/35/03/350163503.db2.gz ITNJZGCMNRQLKR-UONOGXRCSA-N 1 0 272.389 0.180 50 0 CCAARO [NH3+][C@H]1CN(CC(=O)N2CCOCC2)C[C@@H]1c1ccccc1 ZINC000091536838 180182589 /nfs/dbraw/zinc/18/25/89/180182589.db2.gz XIVLRPTZJABLIK-CABCVRRESA-N 1 0 289.379 0.272 50 0 CCAARO Cc1cc(NCCS(=O)(=O)CC(C)C)nc(N)[nH+]1 ZINC000091644835 180214651 /nfs/dbraw/zinc/21/46/51/180214651.db2.gz KRSDZXTUYCQUMZ-UHFFFAOYSA-N 1 0 272.374 0.850 50 0 CCAARO NC(=O)CC[N@@H+]1C[C@@H]2CC[C@H](C1)N(Cc1ccccn1)C2 ZINC000091690951 180227724 /nfs/dbraw/zinc/22/77/24/180227724.db2.gz ZECIMQDCTVLUID-DZGCQCFKSA-N 1 0 288.395 0.853 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CN(C(=O)c2ccoc2)C[C@@H]1CO ZINC000091746534 180245454 /nfs/dbraw/zinc/24/54/54/180245454.db2.gz ZOUDJOUODWVUHG-ZIAGYGMSSA-N 1 0 296.367 0.538 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)/C=C/c1ccc(C)o1 ZINC000134068138 350353096 /nfs/dbraw/zinc/35/30/96/350353096.db2.gz SSFNNPAHCNAJMC-WTIVYXKASA-N 1 0 250.298 0.704 50 0 CCAARO [NH3+][C@H]1CN(C(=O)Cn2nc3ccccc3n2)C[C@@H]1C1CC1 ZINC000092045678 180310987 /nfs/dbraw/zinc/31/09/87/180310987.db2.gz SSOVXETZDAKJBA-NEPJUHHUSA-N 1 0 285.351 0.627 50 0 CCAARO CS(=O)(=O)[C@@H]1CCC[C@H]1[NH2+]CCCn1cccn1 ZINC000135727010 350407426 /nfs/dbraw/zinc/40/74/26/350407426.db2.gz QWKWVGCYPFPUQS-VXGBXAGGSA-N 1 0 271.386 0.829 50 0 CCAARO CCO[C@H]1CCCN(C(=O)C2(OC)CC[NH2+]CC2)C1 ZINC000151897334 350512516 /nfs/dbraw/zinc/51/25/16/350512516.db2.gz HRSFDHDWVJPGFB-LBPRGKRZSA-N 1 0 270.373 0.783 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 ZINC000109040365 186241568 /nfs/dbraw/zinc/24/15/68/186241568.db2.gz JCVQFTKZKFQDTJ-ZJUUUORDSA-N 1 0 272.374 0.168 50 0 CCAARO C[C@H]1CN(C(=O)CCCS(C)(=O)=O)C[C@H](C)[NH2+]1 ZINC000154247532 350579974 /nfs/dbraw/zinc/57/99/74/350579974.db2.gz XYBVIYDABLORCA-UWVGGRQHSA-N 1 0 262.375 0.020 50 0 CCAARO O=C1CS(=O)(=O)C2(CC[NH2+]CC2)N1c1ccccc1 ZINC000169676595 350838193 /nfs/dbraw/zinc/83/81/93/350838193.db2.gz LKVRSHZJAUKNET-UHFFFAOYSA-N 1 0 280.349 0.528 50 0 CCAARO Cc1cnn(CCC(=O)N[C@@H]2CN(C)C[C@H]2C[NH+](C)C)c1 ZINC000169791029 350840484 /nfs/dbraw/zinc/84/04/84/350840484.db2.gz UBEXHHJLCGMSGJ-ZIAGYGMSSA-N 1 0 293.415 0.190 50 0 CCAARO C[C@]1(C(=O)NCc2nc(-c3ccncc3)no2)CCC[NH2+]1 ZINC000195544166 351918564 /nfs/dbraw/zinc/91/85/64/351918564.db2.gz MJZXKFBEKJQJOK-CQSZACIVSA-N 1 0 287.323 0.890 50 0 CCAARO CCN(C(=O)CC1([NH3+])CCC1)[C@H](C)CS(C)(=O)=O ZINC000195543489 351918619 /nfs/dbraw/zinc/91/86/19/351918619.db2.gz YRHKLRVIVRSYNS-SNVBAGLBSA-N 1 0 276.402 0.540 50 0 CCAARO O=C(Cc1ccc2c(c1)OCO2)NC[C@@H]1C[C@H](F)C[NH2+]1 ZINC000214957560 351934146 /nfs/dbraw/zinc/93/41/46/351934146.db2.gz OUHZUMWNJVULPD-QWRGUYRKSA-N 1 0 280.299 0.774 50 0 CCAARO COC[C@@H]1CCCN1Cc1cc2n(n1)CC[NH2+]C2 ZINC000215160087 351934669 /nfs/dbraw/zinc/93/46/69/351934669.db2.gz RVEDYGQUUASQHG-LBPRGKRZSA-N 1 0 250.346 0.597 50 0 CCAARO CN(Cc1cnc(N2CCCC2)s1)C[C@@H](O)CO ZINC000216305383 351940928 /nfs/dbraw/zinc/94/09/28/351940928.db2.gz CPPQTGDHEJLAQY-SNVBAGLBSA-N 1 0 271.386 0.528 50 0 CCAARO O=C(N[C@@H]1CC(=O)N(C2CC2)C1)[C@@H]1CCc2nc[nH]c2C1 ZINC000225514170 352008413 /nfs/dbraw/zinc/00/84/13/352008413.db2.gz LAHXWOQNVVPEJP-NXEZZACHSA-N 1 0 288.351 0.394 50 0 CCAARO Cc1noc(C)c1C(=O)N1CCC([N@@H+]2CC[C@H](O)C2)CC1 ZINC000225627084 352009900 /nfs/dbraw/zinc/00/99/00/352009900.db2.gz NZPMDSNAHHMDQZ-ZDUSSCGKSA-N 1 0 293.367 0.963 50 0 CCAARO COC(=O)c1cc(CN2CCC[C@@H]2C(N)=O)cn1C ZINC000225637850 352009985 /nfs/dbraw/zinc/00/99/85/352009985.db2.gz DTOFLGLZHMHRGP-SNVBAGLBSA-N 1 0 265.313 0.261 50 0 CCAARO [NH3+]C1CC(c2cc(NCCN3CCOCC3)ncn2)C1 ZINC000223361304 351986913 /nfs/dbraw/zinc/98/69/13/351986913.db2.gz OCPRBTSDUOYGEU-UHFFFAOYSA-N 1 0 277.372 0.425 50 0 CCAARO C[C@@H](C(=O)N1CCOCC1)[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000229219763 352088965 /nfs/dbraw/zinc/08/89/65/352088965.db2.gz XCFDXHXMGGWXBL-QWHCGFSZSA-N 1 0 292.383 0.836 50 0 CCAARO C[C@@H]1CC[N@H+](Cc2nc(N)nc(N)n2)C[C@@H](C)C1 ZINC000230233326 352108137 /nfs/dbraw/zinc/10/81/37/352108137.db2.gz QNEQIMMOVHRQSR-BDAKNGLRSA-N 1 0 250.350 0.904 50 0 CCAARO CCOC[C@H]1CCCN(C(=O)[C@@H]2C[NH2+]CCO2)C1 ZINC000236978356 352233237 /nfs/dbraw/zinc/23/32/37/352233237.db2.gz JWZGANRZUDVWLV-RYUDHWBXSA-N 1 0 256.346 0.250 50 0 CCAARO Cc1noc(COCC(=O)N2CCCC[C@@H]2C[NH3+])n1 ZINC000237636487 352276586 /nfs/dbraw/zinc/27/65/86/352276586.db2.gz FHJCTQVOVANXKZ-SNVBAGLBSA-N 1 0 268.317 0.234 50 0 CCAARO COCCN1CCC[C@H]1C[NH2+]Cc1cncn1C ZINC000237094980 352242888 /nfs/dbraw/zinc/24/28/88/352242888.db2.gz MKONZMJPGUTWOS-LBPRGKRZSA-N 1 0 252.362 0.621 50 0 CCAARO CCOC(=O)C1(NC(=O)[C@H]2CC[NH2+]C2)CCCCC1 ZINC000237157102 352248268 /nfs/dbraw/zinc/24/82/68/352248268.db2.gz ITHLJTQODOFIGS-NSHDSACASA-N 1 0 268.357 0.978 50 0 CCAARO [NH3+][C@@H]1CCC[C@H]1C(=O)N1CCN(Cc2ccon2)CC1 ZINC000237941224 352289703 /nfs/dbraw/zinc/28/97/03/352289703.db2.gz KXOGXUNENSWBBV-CHWSQXEVSA-N 1 0 278.356 0.446 50 0 CCAARO C[C@@H](c1ccncn1)N(C)CC(=O)N1CCOCC1 ZINC000244691692 352310970 /nfs/dbraw/zinc/31/09/70/352310970.db2.gz JHKYZEBZEQSOJQ-NSHDSACASA-N 1 0 264.329 0.328 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cnn(C)c1 ZINC000247528084 352419190 /nfs/dbraw/zinc/41/91/90/352419190.db2.gz XHNIZPQXEKCCJR-MNOVXSKESA-N 1 0 284.385 0.277 50 0 CCAARO C[C@@H](Cc1cnccn1)[N@H+](C)CCn1cc[nH]c1=O ZINC000252486837 352516545 /nfs/dbraw/zinc/51/65/45/352516545.db2.gz HPFIOMJHYMOQQK-NSHDSACASA-N 1 0 261.329 0.529 50 0 CCAARO CN(C)C(=O)CN1CCC[N@@H+]([C@H]2CCCC[C@H]2O)CC1 ZINC000252513332 352518660 /nfs/dbraw/zinc/51/86/60/352518660.db2.gz YLPBSVYDGHYPQG-UONOGXRCSA-N 1 0 283.416 0.386 50 0 CCAARO Cc1noc(C)c1CC(=O)N1C[C@@H](CO)[C@H]([NH+](C)C)C1 ZINC000257193437 352551104 /nfs/dbraw/zinc/55/11/04/352551104.db2.gz RPUNGHIWBLESDD-WCQYABFASA-N 1 0 281.356 0.215 50 0 CCAARO Cc1cccc(C)c1OCCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000152151802 187998331 /nfs/dbraw/zinc/99/83/31/187998331.db2.gz RKNZMLLOJUFASV-CHWSQXEVSA-N 1 0 278.352 0.521 50 0 CCAARO COc1ccc(CCCNC(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000277657891 353256394 /nfs/dbraw/zinc/25/63/94/353256394.db2.gz TTXCULNRYFXUEA-GXTWGEPZSA-N 1 0 278.352 0.467 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)c2ccc(N3CCNC3=O)cc2)C1 ZINC000158190579 188362499 /nfs/dbraw/zinc/36/24/99/188362499.db2.gz WHIKXKZQUJCOQY-LBPRGKRZSA-N 1 0 288.351 0.780 50 0 CCAARO O=C(NCc1cc2ccccc2o1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000299747630 354044306 /nfs/dbraw/zinc/04/43/06/354044306.db2.gz DLVROJOSCOTRAK-CMPLNLGQSA-N 1 0 260.293 0.772 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)N[C@@H]1CC(=O)N([C@H]2C[C@@H]2C)C1 ZINC000299747998 354044891 /nfs/dbraw/zinc/04/48/91/354044891.db2.gz FSWOVPFNAKOOHD-VLEAKVRGSA-N 1 0 285.413 0.192 50 0 CCAARO [NH3+][C@@H]1CCC[C@@H](C(=O)N2CCC[C@H]2CN2CCOCC2)C1 ZINC000299753232 354046713 /nfs/dbraw/zinc/04/67/13/354046713.db2.gz XKEYODNAERMRHV-KFWWJZLASA-N 1 0 295.427 0.827 50 0 CCAARO CC[C@H](C)C(=O)NCc1nnc2n1CC[NH2+]CC2 ZINC000299784342 354051387 /nfs/dbraw/zinc/05/13/87/354051387.db2.gz OXFGPACRUPORJN-VIFPVBQESA-N 1 0 251.334 0.086 50 0 CCAARO Cc1nn(CCCNC(=O)[C@@H]2C[NH2+]CCO2)c(C)c1C ZINC000299797979 354054674 /nfs/dbraw/zinc/05/46/74/354054674.db2.gz PCOZAOYQRLHBEL-ZDUSSCGKSA-N 1 0 280.372 0.303 50 0 CCAARO CN1CCO[C@@H]2CN(CCC[NH+]3CCCCC3)C[C@H]21 ZINC000253370232 283013992 /nfs/dbraw/zinc/01/39/92/283013992.db2.gz OAMIZOBROSSKDV-HUUCEWRRSA-N 1 0 267.417 0.877 50 0 CCAARO O=C(NC1CC[NH+](C[C@H]2CCOC2)CC1)c1cncnc1 ZINC000273713622 192273258 /nfs/dbraw/zinc/27/32/58/192273258.db2.gz LBXKOYSYIMDQFD-GFCCVEGCSA-N 1 0 290.367 0.707 50 0 CCAARO c1cnc(N2CCN(CC[NH2+][C@@H]3CCSC3)CC2)nc1 ZINC000584889338 359229544 /nfs/dbraw/zinc/22/95/44/359229544.db2.gz ITUQTBXFAWIDPE-CYBMUJFWSA-N 1 0 293.440 0.694 50 0 CCAARO CC1(C)CC(CC(=O)NCC[C@H](O)CO)CC(C)(C)[NH2+]1 ZINC000584890589 359230750 /nfs/dbraw/zinc/23/07/50/359230750.db2.gz QKYLZGUDCFGJDG-LBPRGKRZSA-N 1 0 286.416 0.793 50 0 CCAARO O=C(NCC[C@H](O)CO)C1([NH+]2CCCC2)CCCCC1 ZINC000584893614 359234023 /nfs/dbraw/zinc/23/40/23/359234023.db2.gz QVHDYDXMPZDCRE-ZDUSSCGKSA-N 1 0 284.400 0.645 50 0 CCAARO CC[C@H](CNC(=O)N(C)CCn1ccnc1)[NH+](C)C ZINC000584895959 359237022 /nfs/dbraw/zinc/23/70/22/359237022.db2.gz KRJIHFVYKVGTDN-GFCCVEGCSA-N 1 0 267.377 0.865 50 0 CCAARO CCS(=O)(=O)NC[C@@H](C)[NH2+]Cc1cnn(C)c1C ZINC000584900031 359240506 /nfs/dbraw/zinc/24/05/06/359240506.db2.gz MFTWPYWEIWZJAE-SECBINFHSA-N 1 0 274.390 0.146 50 0 CCAARO CC(C)(C)OC(=O)N1C[C@@H]2[C@H](C1)OC(=O)N2[C@H]1CC[NH2+]C1 ZINC000584883223 359221868 /nfs/dbraw/zinc/22/18/68/359221868.db2.gz LLSFMUDMFIAXRO-AXFHLTTASA-N 1 0 297.355 0.788 50 0 CCAARO Cc1n[nH]c(C)c1CC(=O)NCC[N@@H+]1CCC[C@H](CO)C1 ZINC000584884724 359224189 /nfs/dbraw/zinc/22/41/89/359224189.db2.gz FSLMIAATLFFWHA-ZDUSSCGKSA-N 1 0 294.399 0.390 50 0 CCAARO C[C@H]1[NH2+]CCN(S(=O)(=O)c2ccc3c(c2)OCO3)[C@@H]1C ZINC000071652564 291194724 /nfs/dbraw/zinc/19/47/24/291194724.db2.gz LFZRDGRVNLECEI-NXEZZACHSA-N 1 0 298.364 0.786 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)[C@@H]2COc3ccccc3C2)CCO1 ZINC000110539622 283522636 /nfs/dbraw/zinc/52/26/36/283522636.db2.gz ZTKGMZYCNJFBCI-STQMWFEESA-N 1 0 276.336 0.424 50 0 CCAARO [NH3+]CCn1cc(C(=O)N2CCc3cc(F)c(F)cc32)nn1 ZINC000563450316 291231178 /nfs/dbraw/zinc/23/11/78/291231178.db2.gz DZTDLBAIVNODAM-UHFFFAOYSA-N 1 0 293.277 0.718 50 0 CCAARO CCCOCc1ccccc1CNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000276709711 193435704 /nfs/dbraw/zinc/43/57/04/193435704.db2.gz YGGRFOHEVQYIOM-HUUCEWRRSA-N 1 0 292.379 0.952 50 0 CCAARO NC(=O)c1cccc(OCCC(=O)N2CC[C@H]([NH3+])C2)c1 ZINC000237920398 189893338 /nfs/dbraw/zinc/89/33/38/189893338.db2.gz CGKBPUWWXOODNC-NSHDSACASA-N 1 0 277.324 0.114 50 0 CCAARO CN(C)c1cc(NC(=O)N[C@H]2CCC[NH2+]C2)ncn1 ZINC000333318989 205215059 /nfs/dbraw/zinc/21/50/59/205215059.db2.gz MSILAFPRPNISAD-VIFPVBQESA-N 1 0 264.333 0.416 50 0 CCAARO O=C(c1n[nH]c2ccccc21)N1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000262458881 190055716 /nfs/dbraw/zinc/05/57/16/190055716.db2.gz IKALIMIAGMDIOP-GFCCVEGCSA-N 1 0 299.378 0.683 50 0 CCAARO CCN(CC)C(=O)c1ccc[n+](CCC(N)=O)c1 ZINC000000393587 169628629 /nfs/dbraw/zinc/62/86/29/169628629.db2.gz UVRWMHKRGYQXMR-UHFFFAOYSA-O 1 0 250.322 0.332 50 0 CCAARO CN(CCc1cccs1)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000093289728 184660633 /nfs/dbraw/zinc/66/06/33/184660633.db2.gz CQPWACNZRZYQJK-GXSJLCMTSA-N 1 0 254.355 0.472 50 0 CCAARO Cn1cc(C(=O)NC[C@H]2CC[C@H](C[NH3+])CC2)ccc1=O ZINC000288541430 197107031 /nfs/dbraw/zinc/10/70/31/197107031.db2.gz AJYNLDXOILHIAS-HAQNSBGRSA-N 1 0 277.368 0.880 50 0 CCAARO O=C(Cc1cccnc1)N1CC[NH+](C2CCOCC2)CC1 ZINC000081035045 177758388 /nfs/dbraw/zinc/75/83/88/177758388.db2.gz DFUOYHZTGVGLHW-UHFFFAOYSA-N 1 0 289.379 0.947 50 0 CCAARO C[C@H]1C[C@@H]([NH3+])CCN1S(=O)(=O)N1CCCCC1 ZINC000131802019 256852362 /nfs/dbraw/zinc/85/23/62/256852362.db2.gz HQFYUTYYNMAHOH-QWRGUYRKSA-N 1 0 261.391 0.529 50 0 CCAARO [NH3+]CCNS(=O)(=O)c1cccc2cnccc21 ZINC000002149990 388755888 /nfs/dbraw/zinc/75/58/88/388755888.db2.gz DCVZSHVZGVWQKV-UHFFFAOYSA-N 1 0 251.311 0.472 50 0 in-vivo CCAARO CC[NH+]1CCC(N2CCN(CCOCCO)CC2)CC1 ZINC000022027702 388797468 /nfs/dbraw/zinc/79/74/68/388797468.db2.gz QFFXUCDROCFKEL-UHFFFAOYSA-N 1 0 285.432 0.097 50 0 CCAARO C[C@@H]1CCC[C@H]1OC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000022917801 388798981 /nfs/dbraw/zinc/79/89/81/388798981.db2.gz IPEVRAKFVVFBAI-HZSPNIEDSA-N 1 0 256.390 0.800 50 0 CCAARO CCOC(=O)[C@]1(CC)C[C@@H](CSC(N)=[NH2+])OC1=O ZINC000008553000 388764714 /nfs/dbraw/zinc/76/47/14/388764714.db2.gz PCNYWKNVPTYZLX-CPCISQLKSA-N 1 0 274.342 0.888 50 0 CCAARO Cn1c(C[NH+]2CCCCCCC2)cc(=O)n(C)c1=O ZINC000011235881 388770955 /nfs/dbraw/zinc/77/09/55/388770955.db2.gz UDXWFIKKNYKAEJ-UHFFFAOYSA-N 1 0 265.357 0.850 50 0 CCAARO COCCN1CCC[C@@](O)(C[NH+]2CCSCC2)C1=O ZINC000012591492 388785420 /nfs/dbraw/zinc/78/54/20/388785420.db2.gz DFYKDLZWEXFQDK-CYBMUJFWSA-N 1 0 288.413 0.035 50 0 CCAARO Nn1cn[n+](CC(=O)c2ccc(Br)cc2)c1 ZINC000013302106 388787611 /nfs/dbraw/zinc/78/76/11/388787611.db2.gz KKYNDVYUZBZXNT-UHFFFAOYSA-N 1 0 282.121 0.530 50 0 CCAARO CC(C)(C)OC(=O)N1CCN(CC(=[NH2+])NO)CC1 ZINC000017112839 388790141 /nfs/dbraw/zinc/79/01/41/388790141.db2.gz AZGHKGYRVVEWOB-UHFFFAOYSA-N 1 0 258.322 0.495 50 0 CCAARO [NH3+]CCn1ncc2c1ncn(Cc1ccccc1)c2=O ZINC000026421685 388822702 /nfs/dbraw/zinc/82/27/02/388822702.db2.gz PQQFRJDWSZWTQJ-UHFFFAOYSA-N 1 0 269.308 0.600 50 0 CCAARO CC(C)NC(=O)NC(=O)[C@H](C)[NH+]1CCC2(CC1)OCCO2 ZINC000026935274 388823252 /nfs/dbraw/zinc/82/32/52/388823252.db2.gz FKMWWZBEVLILBO-NSHDSACASA-N 1 0 299.371 0.448 50 0 CCAARO O=C(C[N@@H+]1CCC[C@H](C(=O)NCC2CC2)C1)NCC1CC1 ZINC000047978839 388884290 /nfs/dbraw/zinc/88/42/90/388884290.db2.gz BRPPDMMDXUFDMP-AWEZNQCLSA-N 1 0 293.411 0.751 50 0 CCAARO CCOC(=O)C1=C(C[N@H+](C)CC2CC2)NC(=O)NC1 ZINC000048326454 388889939 /nfs/dbraw/zinc/88/99/39/388889939.db2.gz DVNFUZXKLDHNHC-UHFFFAOYSA-N 1 0 267.329 0.458 50 0 CCAARO COc1ccc(CC[NH+]2CCN(CCO)CC2)cc1 ZINC000049773793 388923758 /nfs/dbraw/zinc/92/37/58/388923758.db2.gz WIYDFRIQZGRHEQ-UHFFFAOYSA-N 1 0 264.369 0.848 50 0 CCAARO CC[N@@H+]1CCC[C@@H](NC(=O)c2csc(N)n2)C1 ZINC000055188416 388931604 /nfs/dbraw/zinc/93/16/04/388931604.db2.gz AGRYSYOFBLDPLO-MRVPVSSYSA-N 1 0 254.359 0.939 50 0 CCAARO O[C@@]1(CNCc2ccccc2-n2cccn2)CC[NH2+]C1 ZINC000072432970 388963461 /nfs/dbraw/zinc/96/34/61/388963461.db2.gz NKXWSKAQKUNBPB-HNNXBMFYSA-N 1 0 272.352 0.686 50 0 CCAARO CO[C@@H]1CCCN(c2ncnc3c2CC[NH2+]CC3)C1 ZINC000072426322 388963626 /nfs/dbraw/zinc/96/36/26/388963626.db2.gz XDZXRPLNXUXKOU-LLVKDONJSA-N 1 0 262.357 0.780 50 0 CCAARO CN1CCc2ncnc(N3CC[N@@H+]4CCC[C@@H]4C3)c2C1 ZINC000065475034 388943395 /nfs/dbraw/zinc/94/33/95/388943395.db2.gz DXEKTKJRWFIRRR-GFCCVEGCSA-N 1 0 273.384 0.749 50 0 CCAARO CCCS(=O)(=O)NC[C@H]1CCC[N@@H+]1CCOC ZINC000069739984 388951325 /nfs/dbraw/zinc/95/13/25/388951325.db2.gz YOEOJVVVIDNBOQ-LLVKDONJSA-N 1 0 264.391 0.427 50 0 CCAARO CC[C@@H](O)C[NH+]1CCN(c2cc(OC)ccn2)CC1 ZINC000075716894 388983967 /nfs/dbraw/zinc/98/39/67/388983967.db2.gz LHRNYAVIRXSCBE-GFCCVEGCSA-N 1 0 265.357 0.983 50 0 CCAARO COC[C@@H]1CCC[N@H+](CCC(=O)N2CCOCC2)C1 ZINC000079090906 388993621 /nfs/dbraw/zinc/99/36/21/388993621.db2.gz BSFNSGSFEBDMKO-CYBMUJFWSA-N 1 0 270.373 0.594 50 0 CCAARO C[N@@H+]1CCN(C(=O)[C@H]2COCCO2)C2(CCCCC2)C1 ZINC000080941336 388999254 /nfs/dbraw/zinc/99/92/54/388999254.db2.gz UUJKYMOTEOPWQW-CYBMUJFWSA-N 1 0 282.384 0.879 50 0 CCAARO O=C(C[N@H+]1CCC[C@@H](CCO)C1)NCc1cccnc1 ZINC000096424268 389060924 /nfs/dbraw/zinc/06/09/24/389060924.db2.gz INDDJGWMLMOVHL-ZDUSSCGKSA-N 1 0 277.368 0.792 50 0 CCAARO CN(CCN1CCCC1=O)C(=O)[C@@H]1CCC[C@H]([NH3+])C1 ZINC000237134908 389182906 /nfs/dbraw/zinc/18/29/06/389182906.db2.gz TULLAPYRDNQTST-NEPJUHHUSA-N 1 0 267.373 0.585 50 0 CCAARO Cc1cc(=O)n2nc(N3CC[N@@H+]4CCC[C@H]4C3)sc2n1 ZINC000239667360 389201557 /nfs/dbraw/zinc/20/15/57/389201557.db2.gz BPSVYIONWQNISI-JTQLQIEISA-N 1 0 291.380 0.744 50 0 CCAARO CC1(C)[C@H](NC(=O)C2CC[NH2+]CC2)[C@H]2CCO[C@H]21 ZINC000230278162 389158919 /nfs/dbraw/zinc/15/89/19/389158919.db2.gz SANVZPFOOPDGFW-IJLUTSLNSA-N 1 0 252.358 0.916 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1nnc2ccccc2c1O ZINC000126409684 389169761 /nfs/dbraw/zinc/16/97/61/389169761.db2.gz VLUNHXIZDIFUMQ-VIFPVBQESA-N 1 0 272.308 0.357 50 0 CCAARO CC[NH+]1CCN([C@H](C)CNC(=O)Nc2nncs2)CC1 ZINC000043127446 285335599 /nfs/dbraw/zinc/33/55/99/285335599.db2.gz KBSMDVSXFHLCCX-SNVBAGLBSA-N 1 0 298.416 0.686 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(c2ncnc3c2cnn3C)C[C@H]1C ZINC000247151056 389237369 /nfs/dbraw/zinc/23/73/69/389237369.db2.gz LOTAZVQZFVQYSP-MNOVXSKESA-N 1 0 290.371 0.255 50 0 CCAARO Cc1noc(CCC(=O)N2C[C@@H](C)[NH2+][C@H](C)C2)n1 ZINC000153486209 389301227 /nfs/dbraw/zinc/30/12/27/389301227.db2.gz BEFNLYVPWIUYAX-RKDXNWHRSA-N 1 0 252.318 0.519 50 0 CCAARO O=C(NCCOc1ccc(Cl)cc1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000408525850 389373681 /nfs/dbraw/zinc/37/36/81/389373681.db2.gz MZIKTBUPMNTFMP-JQWIXIFHSA-N 1 0 284.743 0.558 50 0 CCAARO Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@@H]([NH3+])C1 ZINC000269120837 389403332 /nfs/dbraw/zinc/40/33/32/389403332.db2.gz SKNHWRBXFIOOBT-LLVKDONJSA-N 1 0 296.392 0.962 50 0 CCAARO O=C(C[C@H]1C[NH2+]CCO1)NCc1nc2cc(F)ccc2[nH]1 ZINC000269246032 389409555 /nfs/dbraw/zinc/40/95/55/389409555.db2.gz DOKVKYNXPLGKCR-JTQLQIEISA-N 1 0 292.314 0.697 50 0 CCAARO Cc1nc(CCNC(=O)C[C@@H]2C[NH2+]CCO2)sc1C ZINC000269247296 389409821 /nfs/dbraw/zinc/40/98/21/389409821.db2.gz FBDIHDULSJOGKZ-LLVKDONJSA-N 1 0 283.397 0.797 50 0 CCAARO [NH3+]C1(CNC(=O)N2CC(=O)N[C@H]3CCCC[C@@H]32)CCC1 ZINC000333749694 389442334 /nfs/dbraw/zinc/44/23/34/389442334.db2.gz YUJBVEBBNKOAAK-QWRGUYRKSA-N 1 0 280.372 0.320 50 0 CCAARO Cc1nc(CNC(=O)C(C)(C)[NH+]2CCCC2)cc(=O)[nH]1 ZINC000426387799 389664486 /nfs/dbraw/zinc/66/44/86/389664486.db2.gz DLYHSMWTXIJUGN-UHFFFAOYSA-N 1 0 278.356 0.981 50 0 CCAARO O[C@@H]1C[NH2+]C[C@H]1NC1CCN(c2ccc(F)c(F)c2)CC1 ZINC000426428382 389666865 /nfs/dbraw/zinc/66/68/65/389666865.db2.gz QNAPEJXWMPUIGI-HUUCEWRRSA-N 1 0 297.349 0.856 50 0 CCAARO C[NH2+]Cc1nnc(SCCO)n1C[C@H]1CCCO1 ZINC000426503215 389670330 /nfs/dbraw/zinc/67/03/30/389670330.db2.gz DIYMVFVPQNRAFK-SECBINFHSA-N 1 0 272.374 0.261 50 0 CCAARO COCCN(Cc1c(C)nn(C)c1C)C(=O)[C@H](C)[NH+](C)C ZINC000426552123 389672888 /nfs/dbraw/zinc/67/28/88/389672888.db2.gz ZFLJRXNLJSIJBL-ZDUSSCGKSA-N 1 0 296.415 0.962 50 0 CCAARO Cc1cnn([C@@H](C)C(=O)NCC2([NH+](C)C)CCOCC2)c1 ZINC000426641576 389674989 /nfs/dbraw/zinc/67/49/89/389674989.db2.gz RAUMGOHJRXTYNY-ZDUSSCGKSA-N 1 0 294.399 0.980 50 0 CCAARO C[NH+]1CCC(C)(C(=O)NCCc2ncc[nH]2)CC1 ZINC000426628204 389675059 /nfs/dbraw/zinc/67/50/59/389675059.db2.gz JTAUVIMDFMONSD-UHFFFAOYSA-N 1 0 250.346 0.800 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)[C@H](C)n1cccn1 ZINC000426690237 389676873 /nfs/dbraw/zinc/67/68/73/389676873.db2.gz GKLXUPXOYILSEP-LBPRGKRZSA-N 1 0 273.340 0.798 50 0 CCAARO Cc1cnn(C)c1S(=O)(=O)N[C@@H]1CCC[NH2+][C@H]1C ZINC000420427397 390001384 /nfs/dbraw/zinc/00/13/84/390001384.db2.gz KKUAKGYZYVWPMT-VHSXEESVSA-N 1 0 272.374 0.147 50 0 CCAARO Cc1onc(N)c1S(=O)(=O)N[C@H](C[NH3+])C1CCCC1 ZINC000420435737 390003372 /nfs/dbraw/zinc/00/33/72/390003372.db2.gz NAIYYVDIPYXIGZ-SECBINFHSA-N 1 0 288.373 0.191 50 0 CCAARO Cc1ccc(NC(=O)[C@H]2C[N@@H+]3CCC[C@H]3CO2)c(=O)[nH]1 ZINC000585131768 390358585 /nfs/dbraw/zinc/35/85/85/390358585.db2.gz FUSQFVYUZPLVHC-CMPLNLGQSA-N 1 0 277.324 0.897 50 0 CCAARO COc1cccc(CN2CC[N@H+](CCO)C[C@H]2CCO)c1 ZINC000104546495 533482774 /nfs/dbraw/zinc/48/27/74/533482774.db2.gz IWTDPKMJKCKXIB-OAHLLOKOSA-N 1 0 294.395 0.556 50 0 CCAARO COC(C)(C)C[C@@H](C)[NH2+]CCS(=O)(=O)N(C)C ZINC000067982326 292066151 /nfs/dbraw/zinc/06/61/51/292066151.db2.gz SPQVBMLZLFHLPW-SNVBAGLBSA-N 1 0 266.407 0.671 50 0 CCAARO COC(=O)[C@@H](CCC[NH3+])NC(=O)c1ccccc1 ZINC000004762514 170013418 /nfs/dbraw/zinc/01/34/18/170013418.db2.gz RDQQPDCPZUNFDX-LLVKDONJSA-N 1 0 250.298 0.697 50 0 CCAARO NC(=[NH2+])SC[C@H]1CN=C(N2CCOCC2)S1 ZINC000004965035 170046090 /nfs/dbraw/zinc/04/60/90/170046090.db2.gz MBUKRFNZQZHIRW-SSDOTTSWSA-N 1 0 260.388 0.417 50 0 CCAARO NC(=O)c1ccc(NC(=O)CSC2=[NH+]CCN2)cc1 ZINC000005020798 170056427 /nfs/dbraw/zinc/05/64/27/170056427.db2.gz VCBFJYYQLYORIR-UHFFFAOYSA-N 1 0 278.337 0.416 50 0 CCAARO CCC[C@H](CNC(=O)c1cnc(N)nc1C)[NH+](C)C ZINC000534664647 411828506 /nfs/dbraw/zinc/82/85/06/411828506.db2.gz NTIHPSDUYGGLKW-SNVBAGLBSA-N 1 0 265.361 0.827 50 0 CCAARO O[C@H](COCc1ccccc1)CN1CC[NH2+]CC1 ZINC000019909025 170921079 /nfs/dbraw/zinc/92/10/79/170921079.db2.gz YIHQJPKHTNNGBO-AWEZNQCLSA-N 1 0 250.342 0.469 50 0 CCAARO COc1ccc(CCNC(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1OC ZINC000020433913 171199148 /nfs/dbraw/zinc/19/91/48/171199148.db2.gz MPWAULFJVFYTEV-NWDGAFQWSA-N 1 0 294.351 0.085 50 0 CCAARO CCC[NH+]1CCN(CC(=O)NCc2ccco2)CC1 ZINC000020595116 171264062 /nfs/dbraw/zinc/26/40/62/171264062.db2.gz GRSOXHGMMZKOAU-UHFFFAOYSA-N 1 0 265.357 0.923 50 0 CCAARO NC(=O)[C@@H]([NH3+])CCCCNC(=O)OCc1ccccc1 ZINC000021982228 171344230 /nfs/dbraw/zinc/34/42/30/171344230.db2.gz KZEBEQIWVUMFSB-LBPRGKRZSA-N 1 0 279.340 0.896 50 0 CCAARO CNc1nc([C@@H]2CCC[NH2+]C2)nc2c1CN(C(C)=O)CC2 ZINC000035605840 172292826 /nfs/dbraw/zinc/29/28/26/172292826.db2.gz BBMGOMWFEJNBPG-LLVKDONJSA-N 1 0 289.383 0.890 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N(C)[C@H]1CC[NH2+]C1 ZINC000037539406 173260275 /nfs/dbraw/zinc/26/02/75/173260275.db2.gz POKIVRFYPZYNCJ-VIFPVBQESA-N 1 0 258.347 0.009 50 0 CCAARO CC(C)CCC[C@H](C)[NH2+][C@H]1CS(=O)(=O)C[C@@H]1O ZINC000040266980 174217971 /nfs/dbraw/zinc/21/79/71/174217971.db2.gz FWFJBLFSYAHYQY-SRVKXCTJSA-N 1 0 263.403 0.949 50 0 CCAARO CC(C)C[C@@H](CNC(=O)c1ccc(=O)[nH]n1)[NH+](C)C ZINC000044934690 175281262 /nfs/dbraw/zinc/28/12/62/175281262.db2.gz CRXLRRAQWSLEIE-JTQLQIEISA-N 1 0 266.345 0.888 50 0 CCAARO O[C@H](CN1CCOCC1)C[N@H+](C[C@H]1CCOC1)C1CC1 ZINC000044938013 175281792 /nfs/dbraw/zinc/28/17/92/175281792.db2.gz SIIXGHOTWIAJRS-UKRRQHHQSA-N 1 0 284.400 0.180 50 0 CCAARO O=C(CN1CCSC1=O)N[C@@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000044941842 175282113 /nfs/dbraw/zinc/28/21/13/175282113.db2.gz SMCHGFZGKWDNBT-MNOVXSKESA-N 1 0 283.397 0.898 50 0 CCAARO Cc1ccc(C(=O)NCCNC2=[NH+]CCCN2)cc1F ZINC000058366164 175620894 /nfs/dbraw/zinc/62/08/94/175620894.db2.gz OORSPCWMMARFGC-UHFFFAOYSA-N 1 0 278.331 0.803 50 0 CCAARO CC(C)NC(=O)[C@H]1CCCN(C(=O)[C@H]2CCC[NH2+]2)C1 ZINC000064543224 175693534 /nfs/dbraw/zinc/69/35/34/175693534.db2.gz JBYIUVOBYBPRCN-NWDGAFQWSA-N 1 0 267.373 0.502 50 0 CCAARO CC(=O)N(C)[C@@H]1CCN(c2cc(CC[NH3+])nc(C)n2)C1 ZINC000067692369 175784664 /nfs/dbraw/zinc/78/46/64/175784664.db2.gz DOWPQXSSHOSBAP-CYBMUJFWSA-N 1 0 277.372 0.343 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]C[C@@H](O)Cn2cccn2)c1 ZINC000069571470 175840063 /nfs/dbraw/zinc/84/00/63/175840063.db2.gz OMMOVRNJHIHSOH-CHWSQXEVSA-N 1 0 263.345 0.427 50 0 CCAARO Cc1nc(CCNC(=O)[C@@H]2C[NH2+]CCO2)sc1C ZINC000072122338 176320241 /nfs/dbraw/zinc/32/02/41/176320241.db2.gz CBEFDBOGQOKLFH-JTQLQIEISA-N 1 0 269.370 0.407 50 0 CCAARO O=C(CC[N@H+]1CC[C@H](CO)[C@@H](O)C1)Nc1nccs1 ZINC000072157177 176328647 /nfs/dbraw/zinc/32/86/47/176328647.db2.gz PYUAYMCHEYMTEI-ZJUUUORDSA-N 1 0 285.369 0.147 50 0 CCAARO CN(Cc1ccccc1)S(=O)(=O)N[C@H]1CC[C@H]1[NH3+] ZINC000072165930 176331295 /nfs/dbraw/zinc/33/12/95/176331295.db2.gz JNVWHTAAOGEKPL-NEPJUHHUSA-N 1 0 269.370 0.443 50 0 CCAARO COCCc1noc(CN2CCO[C@@H](C[NH+](C)C)C2)n1 ZINC000072267624 176352548 /nfs/dbraw/zinc/35/25/48/176352548.db2.gz ZQQWSGIIEACOSL-NSHDSACASA-N 1 0 284.360 0.021 50 0 CCAARO COC[C@H](O)C[NH+]1CCN(Cc2ccccn2)CC1 ZINC000072406007 176398127 /nfs/dbraw/zinc/39/81/27/176398127.db2.gz MMPADAHMEPNPNU-CQSZACIVSA-N 1 0 265.357 0.207 50 0 CCAARO COc1ccc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)c(C)c1 ZINC000076407535 177019346 /nfs/dbraw/zinc/01/93/46/177019346.db2.gz PDZGLXAYSJFMAR-SNVBAGLBSA-N 1 0 270.354 0.725 50 0 CCAARO Cc1noc(C)c1CCCNC(=O)c1cn(CC[NH3+])nn1 ZINC000077354049 177256163 /nfs/dbraw/zinc/25/61/63/177256163.db2.gz BOIOJHYOIDWNFX-UHFFFAOYSA-N 1 0 292.343 0.204 50 0 CCAARO CCCc1cc(C(=O)N2CC[C@H]3C[NH2+]C[C@H]32)n(C)n1 ZINC000077379332 177260559 /nfs/dbraw/zinc/26/05/59/177260559.db2.gz CVVKNZJGWDJSEX-GXFFZTMASA-N 1 0 262.357 0.807 50 0 CCAARO COCC[N@@H+]1CCN(Cc2cnn(C)c2)C[C@@H]1C ZINC000078771176 177384905 /nfs/dbraw/zinc/38/49/05/177384905.db2.gz HRXZNJLSDRJSBY-LBPRGKRZSA-N 1 0 252.362 0.573 50 0 CCAARO c1ncn(CC[NH+]2CCC(OC[C@@H]3CCCO3)CC2)n1 ZINC000083408763 544487997 /nfs/dbraw/zinc/48/79/97/544487997.db2.gz OIQBOFXHYGJBIF-AWEZNQCLSA-N 1 0 280.372 0.938 50 0 CCAARO CCC[C@H]1C[N@H+](CCCO)C[C@@H]1NC(=O)c1cn[nH]n1 ZINC000091461722 544525877 /nfs/dbraw/zinc/52/58/77/544525877.db2.gz LBECLBNJEHUNON-JQWIXIFHSA-N 1 0 281.360 0.017 50 0 CCAARO CN(C)c1nc(NC[C@H](O)C[NH+](C)C)ncc1F ZINC000534640181 420411187 /nfs/dbraw/zinc/41/11/87/420411187.db2.gz WGEVCGMGEYEPCK-QMMMGPOBSA-N 1 0 257.313 0.016 50 0 CCAARO Cc1c[nH]c([C@H](C)NC(=O)Cc2c(C)nc(C)[nH]c2=O)n1 ZINC000218942074 262347963 /nfs/dbraw/zinc/34/79/63/262347963.db2.gz LPGPFJKHGBSNSJ-VIFPVBQESA-N 1 0 289.339 0.838 50 0 CCAARO COC(=O)CCN1C[C@H](C)[N@H+](CCC(=O)OC)C[C@@H]1C ZINC000101363039 277319127 /nfs/dbraw/zinc/31/91/27/277319127.db2.gz VSGRPYHDZGUYJH-RYUDHWBXSA-N 1 0 286.372 0.507 50 0 CCAARO CC(C)[C@H](C)NC(=O)C1CC[NH+]([C@H](C)C(N)=O)CC1 ZINC000058299152 277880254 /nfs/dbraw/zinc/88/02/54/277880254.db2.gz RFFMKYHIWHETNA-WDEREUQCSA-N 1 0 269.389 0.733 50 0 CCAARO CC(C)(C)OC(=O)N1CC[C@H](N2CC[NH2+]CC2)C1 ZINC000065336807 278410253 /nfs/dbraw/zinc/41/02/53/278410253.db2.gz HCNFKJFDUHUDTA-NSHDSACASA-N 1 0 255.362 0.901 50 0 CCAARO Cc1ccc(-n2nnc3c2ncnc3N2CC[NH2+]CC2)cc1 ZINC000026422989 278777656 /nfs/dbraw/zinc/77/76/56/278777656.db2.gz VXZWOXHGSUNODW-UHFFFAOYSA-N 1 0 295.350 0.929 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+][C@H](C)C(=O)N1CCOCC1 ZINC000047944477 279387414 /nfs/dbraw/zinc/38/74/14/279387414.db2.gz RWRDUVJIDOEWJO-VXGBXAGGSA-N 1 0 266.345 0.109 50 0 CCAARO Cn1cnnc1CCC(=O)NCC[C@H]1CCC[N@@H+]1C ZINC000097696132 279392964 /nfs/dbraw/zinc/39/29/64/279392964.db2.gz HXSDQNWGHYGMCT-LLVKDONJSA-N 1 0 265.361 0.348 50 0 CCAARO C[C@H](O)CN1CC[NH+](CC2(O)CCCCC2)CC1 ZINC000069697386 279573840 /nfs/dbraw/zinc/57/38/40/279573840.db2.gz SSXPKFQTJZUWOE-ZDUSSCGKSA-N 1 0 256.390 0.680 50 0 CCAARO C[C@H]1C(=O)NCCN1C(=O)C[C@H]([NH3+])c1ccccc1 ZINC000104136672 279627685 /nfs/dbraw/zinc/62/76/85/279627685.db2.gz DODBYKOKOIJMOJ-JQWIXIFHSA-N 1 0 261.325 0.423 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)[C@H]2CCOc3ccccc32)CCO1 ZINC000111184197 279656913 /nfs/dbraw/zinc/65/69/13/279656913.db2.gz VCIBECYRKVTFEG-AAEUAGOBSA-N 1 0 276.336 0.739 50 0 CCAARO Cc1cnc(N)nc1NC[C@@H](O)C[NH+]1CCCCC1 ZINC000092045509 281597589 /nfs/dbraw/zinc/59/75/89/281597589.db2.gz AUZJMCICWHLVDE-LLVKDONJSA-N 1 0 265.361 0.626 50 0 CCAARO C[C@H]([NH2+]CCn1cccn1)C(=O)NC[C@@H]1CCCO1 ZINC000070016015 289962448 /nfs/dbraw/zinc/96/24/48/289962448.db2.gz GJHYGFHGUAPTQK-RYUDHWBXSA-N 1 0 266.345 0.156 50 0 CCAARO C[C@H]([C@H](C)[NH2+]C[C@@H](O)Cn1cccn1)n1cccn1 ZINC000229567950 290206823 /nfs/dbraw/zinc/20/68/23/290206823.db2.gz MGBBMEWKIUOFDB-YNEHKIRRSA-N 1 0 263.345 0.680 50 0 CCAARO NC(=O)NC[C@@H]1CCCCN1C(=O)[C@H]1CCC[NH2+]C1 ZINC000157404722 295083840 /nfs/dbraw/zinc/08/38/40/295083840.db2.gz ALJPWPHQKGKCFV-QWRGUYRKSA-N 1 0 268.361 0.035 50 0 CCAARO C[C@@H]1[NH2+]CCC[C@H]1C(=O)N1CCNC[C@H]1c1cccnc1 ZINC000333418685 297543094 /nfs/dbraw/zinc/54/30/94/297543094.db2.gz SEPIXTDZVDTSFR-CFVMTHIKSA-N 1 0 288.395 0.943 50 0 CCAARO [NH3+]C[C@H]1CCCC[C@H]1NS(=O)(=O)CCCF ZINC000225478967 303422410 /nfs/dbraw/zinc/42/24/10/303422410.db2.gz FVNUIRJBMXXEPM-NXEZZACHSA-N 1 0 252.355 0.783 50 0 CCAARO C[C@H](C[NH+]1CCCCC1)NS(=O)(=O)C[C@H]1CCCO1 ZINC000189128258 327766598 /nfs/dbraw/zinc/76/65/98/327766598.db2.gz GFEDJKHVZJSPQZ-CHWSQXEVSA-N 1 0 290.429 0.959 50 0 CCAARO CC(C)[C@H](NS(=O)(=O)c1cn(C)cn1)c1nccn1C ZINC000534584249 328312701 /nfs/dbraw/zinc/31/27/01/328312701.db2.gz PIXOUIXCKGYEBY-NSHDSACASA-N 1 0 297.384 0.829 50 0 CCAARO O=S(=O)(Cc1ccccc1)NC[C@]1(O)CCC[NH2+]C1 ZINC000534643468 328329530 /nfs/dbraw/zinc/32/95/30/328329530.db2.gz VJQDHFJNQQBLSV-ZDUSSCGKSA-N 1 0 284.381 0.221 50 0 CCAARO CC1=NO[C@](C)(C(=O)N2C[C@H]3CC[C@@H](C2)[C@H]3[NH3+])C1 ZINC000534644147 328329918 /nfs/dbraw/zinc/32/99/18/328329918.db2.gz MAPAQRQZFLHLEL-WGBDABJCSA-N 1 0 251.330 0.737 50 0 CCAARO CSCC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCCC1 ZINC000534636223 328333727 /nfs/dbraw/zinc/33/37/27/328333727.db2.gz QXZYDHRRPHMERJ-QWRGUYRKSA-N 1 0 258.387 0.719 50 0 CCAARO CC(C)[C@@H](CNc1cncc(C(N)=O)n1)[NH+](C)C ZINC000534633521 328332480 /nfs/dbraw/zinc/33/24/80/328332480.db2.gz GTNOIZWYMRTWPP-SNVBAGLBSA-N 1 0 251.334 0.574 50 0 CCAARO CO[C@H]1C[N@H+](C)C[C@@H]1Nc1ncc(F)c(N2CCCC2)n1 ZINC000534637910 328334603 /nfs/dbraw/zinc/33/46/03/328334603.db2.gz UYHXHXGCNVNARX-RYUDHWBXSA-N 1 0 295.362 0.957 50 0 CCAARO CCn1nc(C)cc1S(=O)(=O)N1CC[C@@H](C[NH3+])C1 ZINC000534639457 328335522 /nfs/dbraw/zinc/33/55/22/328335522.db2.gz BVRSWWVFFZJDHH-JTQLQIEISA-N 1 0 272.374 0.181 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)CCn2cc(C)cn2)[C@@H](OC)C1 ZINC000534641279 328336247 /nfs/dbraw/zinc/33/62/47/328336247.db2.gz WEYNJMFFMDTKOZ-STQMWFEESA-N 1 0 280.372 0.417 50 0 CCAARO O=C(NC[C@@H]1CC[NH2+]C[C@H]1O)c1cc(O)ccc1F ZINC000534653645 328338549 /nfs/dbraw/zinc/33/85/49/328338549.db2.gz BKUHBPAJVHWQOM-QPUJVOFHSA-N 1 0 268.288 0.232 50 0 CCAARO CCN1CCC(CNC(=O)c2cncnc2)([NH+](C)C)CC1 ZINC000534649986 328336484 /nfs/dbraw/zinc/33/64/84/328336484.db2.gz VEGCUIFMIORDNP-UHFFFAOYSA-N 1 0 291.399 0.623 50 0 CCAARO CC[C@@H](NC(=O)CN(C)C1CC[NH2+]CC1)c1ccnn1C ZINC000534660503 328339410 /nfs/dbraw/zinc/33/94/10/328339410.db2.gz HGOQSYHBZWWYMV-CYBMUJFWSA-N 1 0 293.415 0.671 50 0 CCAARO C[NH+](C)[C@@H]1C[C@H]2C(=O)Nc3cccc(F)c3C(=O)N2C1 ZINC000534658191 328341375 /nfs/dbraw/zinc/34/13/75/328341375.db2.gz GZILRKNPMOXTJU-KCJUWKMLSA-N 1 0 277.299 0.923 50 0 CCAARO COc1cccc2c1NC(=O)[C@@H]1C[C@@H]([NH+](C)C)CN1C2=O ZINC000534649323 328343853 /nfs/dbraw/zinc/34/38/53/328343853.db2.gz HFSKSUZTVAATKL-KOLCDFICSA-N 1 0 289.335 0.792 50 0 CCAARO Cc1ccc(F)c(S(=O)(=O)N2CCO[C@H](C[NH3+])C2)c1 ZINC000165641493 518189024 /nfs/dbraw/zinc/18/90/24/518189024.db2.gz GEQIRDCSCPYFDE-SNVBAGLBSA-N 1 0 288.344 0.482 50 0 CCAARO CCn1c(=O)n(CC(F)F)nc1[C@H]1CCC[NH2+]C1 ZINC000067982736 523111727 /nfs/dbraw/zinc/11/17/27/523111727.db2.gz RRGVOTGKRVRLIU-QMMMGPOBSA-N 1 0 260.288 0.797 50 0 CCAARO C[C@H]1CCCN(C(=O)CCn2ccccc2=O)[C@H]1C[NH3+] ZINC000156952609 526264647 /nfs/dbraw/zinc/26/46/47/526264647.db2.gz BHNUNENWVKGTAZ-STQMWFEESA-N 1 0 277.368 0.824 50 0 CCAARO O=C(Nc1nc2c(s1)CCCC2)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000049559568 527511557 /nfs/dbraw/zinc/51/15/57/527511557.db2.gz YLUYHNPUEMBZIG-APPZFPTMSA-N 1 0 267.354 0.683 50 0 CCAARO CC[NH+](CC)[C@@H](C)CNC(=O)N1CCN(C2CC2)C(=O)C1 ZINC000096450948 528228698 /nfs/dbraw/zinc/22/86/98/528228698.db2.gz LEYXVLSMWIOIDO-LBPRGKRZSA-N 1 0 296.415 0.733 50 0 CCAARO CCC[NH+]1CCN(c2cc(NC[C@H](C)O)ncn2)CC1 ZINC000298455452 528248798 /nfs/dbraw/zinc/24/87/98/528248798.db2.gz YJVFHPBZZQQQOV-LBPRGKRZSA-N 1 0 279.388 0.801 50 0 CCAARO O=C(c1ccoc1)N1CCC[N@H+](C[C@H]2COCCO2)CC1 ZINC000670437027 545234877 /nfs/dbraw/zinc/23/48/77/545234877.db2.gz UOHUEMRQAYIIQT-AWEZNQCLSA-N 1 0 294.351 0.843 50 0 CCAARO CCOc1ccnc(N2CCC(O)(C[NH+](C)C)CC2)n1 ZINC000670438879 545235149 /nfs/dbraw/zinc/23/51/49/545235149.db2.gz VCRWSEIHSBRCMZ-UHFFFAOYSA-N 1 0 280.372 0.768 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)c2cncn2C)C1 ZINC000670444579 545235458 /nfs/dbraw/zinc/23/54/58/545235458.db2.gz IXZBORZJCVWCLC-NSHDSACASA-N 1 0 266.345 0.118 50 0 CCAARO CN(CCCC[NH+]1CCOCC1)c1ncccc1C(N)=O ZINC000670453907 545236058 /nfs/dbraw/zinc/23/60/58/545236058.db2.gz SDKOKTZIYWKSJO-UHFFFAOYSA-N 1 0 292.383 0.729 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)Cn1ccccc1=O ZINC000670451344 545236153 /nfs/dbraw/zinc/23/61/53/545236153.db2.gz FAFWBMZJOYICGW-UHFFFAOYSA-N 1 0 286.335 0.202 50 0 CCAARO COCC[N@@H+]1CCC[C@H](CNc2ccc(C(N)=O)cn2)C1 ZINC000670455832 545236300 /nfs/dbraw/zinc/23/63/00/545236300.db2.gz AUKRXLXQOQGOOU-GFCCVEGCSA-N 1 0 292.383 0.951 50 0 CCAARO CCNC(=O)[C@@H]1CC[N@H+](CC(=O)N2CCCCCC2)C1 ZINC000670455959 545236488 /nfs/dbraw/zinc/23/64/88/545236488.db2.gz OYENNAJSURQWFO-CYBMUJFWSA-N 1 0 281.400 0.847 50 0 CCAARO CSCC(=O)NCC1([NH+](C)C)CCN(C)CC1 ZINC000670460094 545236783 /nfs/dbraw/zinc/23/67/83/545236783.db2.gz YZABRCZNXHWFCK-UHFFFAOYSA-N 1 0 259.419 0.492 50 0 CCAARO CC(C)(C)OC(=O)[C@@](C)(O)C[NH2+]C1COCCOC1 ZINC000952995690 614003626 /nfs/dbraw/zinc/00/36/26/614003626.db2.gz VJPJOAWNGARHIT-ZDUSSCGKSA-N 1 0 275.345 0.084 50 0 CCAARO O[C@H]1C[N@H+](CCc2ccccc2)C[C@@H]1N1CCOCC1 ZINC000023372937 623425478 /nfs/dbraw/zinc/42/54/78/623425478.db2.gz MPNDLSIIGUHRMX-HOTGVXAUSA-N 1 0 276.380 0.606 50 0 CCAARO Cc1ccc(N2CCN(C(=O)[C@H]3[C@@H]4C[NH2+]C[C@@H]43)CC2=O)cc1 ZINC000101753495 625020991 /nfs/dbraw/zinc/02/09/91/625020991.db2.gz ZKCGAPIYGWFGLQ-FOLVSLTJSA-N 1 0 299.374 0.636 50 0 CCAARO C[C@@H](CN(CCO)Cc1nccn1C)[NH+]1CCCC1 ZINC000244811659 630843854 /nfs/dbraw/zinc/84/38/54/630843854.db2.gz SISVKROVWLGPFH-ZDUSSCGKSA-N 1 0 266.389 0.699 50 0 CCAARO O=C(CCCn1ccnc1)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000244719222 630843875 /nfs/dbraw/zinc/84/38/75/630843875.db2.gz LYXXTCUYONNMMK-KBPBESRZSA-N 1 0 292.383 0.643 50 0 CCAARO Cn1nccc1[C@@H]([NH3+])C1(O)CN(C(=O)OC(C)(C)C)C1 ZINC000958528654 631405788 /nfs/dbraw/zinc/40/57/88/631405788.db2.gz RTQIDCMKVMUWFU-SNVBAGLBSA-N 1 0 282.344 0.402 50 0 CCAARO CCC(=O)N1CCc2nc(N3CC[NH2+]CC3)sc2C1 ZINC000169792493 637060161 /nfs/dbraw/zinc/06/01/61/637060161.db2.gz YMCLVCKSNRDCFK-UHFFFAOYSA-N 1 0 280.397 0.847 50 0 CCAARO [NH3+]C1CCN(C[C@@H](O)COc2ccccc2)CC1 ZINC000864096850 645172508 /nfs/dbraw/zinc/17/25/08/645172508.db2.gz KCYFPFUKZMRSBP-CYBMUJFWSA-N 1 0 250.342 0.849 50 0 CCAARO CCOc1cc(N2C[C@H]3OCC[N@H+](C)[C@@H]3C2)ncn1 ZINC000097096791 719438606 /nfs/dbraw/zinc/43/86/06/719438606.db2.gz JVWORGLHWKDCDP-GHMZBOCLSA-N 1 0 264.329 0.395 50 0 CCAARO Cc1cnc(N2CCO[C@H](C[NH3+])C2)nc1N(C)C ZINC000032529690 816291668 /nfs/dbraw/zinc/29/16/68/816291668.db2.gz LXRJEMXJMUJLLL-SNVBAGLBSA-N 1 0 251.334 0.015 50 0 CCAARO CCO[C@@H](C)CNC(=O)CN(C)C1CC[NH2+]CC1 ZINC000823288992 821514845 /nfs/dbraw/zinc/51/48/45/821514845.db2.gz OFFJYVNUYQFRQK-NSHDSACASA-N 1 0 257.378 0.211 50 0 CCAARO CCc1noc(CC[NH2+][C@@H](C)CN2CCOCC2)n1 ZINC000823569380 821526286 /nfs/dbraw/zinc/52/62/86/821526286.db2.gz JAVOTEOAIJTKFP-NSHDSACASA-N 1 0 268.361 0.485 50 0 CCAARO C[NH+](C)[C@@H]1C[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1 ZINC000823727397 821536908 /nfs/dbraw/zinc/53/69/08/821536908.db2.gz VBLXLVHABVWPIV-MCIONIFRSA-N 1 0 287.363 0.259 50 0 CCAARO C[N@@H+]1C[C@@H]2CCC[C@H]1CN(S(=O)(=O)c1cn[nH]c1)C2 ZINC000823806840 821538780 /nfs/dbraw/zinc/53/87/80/821538780.db2.gz YWMBOMYPSUHVFO-QWRGUYRKSA-N 1 0 284.385 0.515 50 0 CCAARO CN1CC[N@H+](C)C[C@H]1CNC(=O)C[NH+](C)C1CCCC1 ZINC000823784322 821539073 /nfs/dbraw/zinc/53/90/73/821539073.db2.gz JFAOAVPEZRRJHJ-CQSZACIVSA-N 1 0 282.432 0.223 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)c1cccn1C ZINC000825253613 821649994 /nfs/dbraw/zinc/64/99/94/821649994.db2.gz PKDJQEAQZQFJQM-UHFFFAOYSA-N 1 0 258.325 0.992 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@H]1CO)c1ncccc1O ZINC000828711010 821811250 /nfs/dbraw/zinc/81/12/50/821811250.db2.gz YBPWKYOLWWMFPM-NSHDSACASA-N 1 0 279.340 0.364 50 0 CCAARO OC[C@@H]1CCC[N@H+](CCCNc2cnccn2)C1 ZINC000828711186 821813798 /nfs/dbraw/zinc/81/37/98/821813798.db2.gz OZGAOYVOXZWOGV-GFCCVEGCSA-N 1 0 250.346 0.983 50 0 CCAARO CC(C)(C[NH+]1C[C@@H](CO)[C@H](CO)C1)N1CCCCC1 ZINC000828785134 821826808 /nfs/dbraw/zinc/82/68/08/821826808.db2.gz SPWAFUSEDZWFIN-KBPBESRZSA-N 1 0 270.417 0.784 50 0 CCAARO CC1(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)CCOCC1 ZINC000828896695 821846600 /nfs/dbraw/zinc/84/66/00/821846600.db2.gz HUTCSBUUQXCOIL-KBPBESRZSA-N 1 0 284.400 0.180 50 0 CCAARO Cn1nnc2cc(CN3CC[N@H+](C)[C@H](CCO)C3)ccc21 ZINC000043154245 840265933 /nfs/dbraw/zinc/26/59/33/840265933.db2.gz UAUCPBZBIQQNDF-CYBMUJFWSA-N 1 0 289.383 0.467 50 0 CCAARO COc1cccc(C)c1C(=O)NC[C@H](O)C[NH+](C)C ZINC000952871679 841576975 /nfs/dbraw/zinc/57/69/75/841576975.db2.gz AWCIEHAIVKIMPQ-NSHDSACASA-N 1 0 266.341 0.656 50 0 CCAARO O=C1NCCCc2nc(CC[N@H+]3CCC[C@H](O)C3)[nH]c21 ZINC000065490949 848016073 /nfs/dbraw/zinc/01/60/73/848016073.db2.gz ITDFVAZKXKRQIS-JTQLQIEISA-N 1 0 278.356 0.085 50 0 CCAARO C[C@H]([C@@H]1Cc2ccccc2O1)[N@H+](C)CCNS(C)(=O)=O ZINC000096483394 230380712 /nfs/dbraw/zinc/38/07/12/230380712.db2.gz YDTOZSGHDBOEBB-RISCZKNCSA-N 1 0 298.408 0.860 50 0 CCAARO O=C1NCCCc2nc([C@@H]3CCC[N@@H+](CCO)C3)[nH]c21 ZINC000095527461 185003678 /nfs/dbraw/zinc/00/36/78/185003678.db2.gz LSKVIZCGAXUNBC-SNVBAGLBSA-N 1 0 278.356 0.257 50 0 CCAARO NC(=O)c1coc(CNC(=O)[C@@H](C2CC2)[NH+]2CCCC2)n1 ZINC000617488057 365651609 /nfs/dbraw/zinc/65/16/09/365651609.db2.gz MDMSIULZZOCTGL-GFCCVEGCSA-N 1 0 292.339 0.264 50 0 CCAARO [NH3+]C[C@H]1CC[C@@H](C(=O)N[C@@H]2COc3ccccc32)O1 ZINC000094572265 349570101 /nfs/dbraw/zinc/57/01/01/349570101.db2.gz PDSMYCLWNKXJTH-XWIASGKRSA-N 1 0 262.309 0.743 50 0 CCAARO O[C@H]1CCCOC12CC[NH+](CCn1cnnc1)CC2 ZINC000095390044 349606056 /nfs/dbraw/zinc/60/60/56/349606056.db2.gz GOWLASBQDNPQIQ-LBPRGKRZSA-N 1 0 266.345 0.284 50 0 CCAARO O[C@@H]1CCCOC12CC[NH+](CCn1cnnc1)CC2 ZINC000095390043 349606531 /nfs/dbraw/zinc/60/65/31/349606531.db2.gz GOWLASBQDNPQIQ-GFCCVEGCSA-N 1 0 266.345 0.284 50 0 CCAARO CN(C[C@@H](O)C[NH+](C)C)S(=O)(=O)Cc1ccccc1 ZINC000095459875 349612645 /nfs/dbraw/zinc/61/26/45/349612645.db2.gz AMLSHCZHZLFAPZ-ZDUSSCGKSA-N 1 0 286.397 0.371 50 0 CCAARO O=C(CN1C(=O)CCc2ccccc21)N1[C@@H]2CC[C@H]1C[NH2+]C2 ZINC000095517021 349615749 /nfs/dbraw/zinc/61/57/49/349615749.db2.gz VXUPSOUENAFKDF-OKILXGFUSA-N 1 0 299.374 0.929 50 0 CCAARO CCS(=O)(=O)NCC[NH2+][C@H](C)[C@H]1CCCO1 ZINC000097108736 349629109 /nfs/dbraw/zinc/62/91/09/349629109.db2.gz VDTRFPUJQLGLGA-NXEZZACHSA-N 1 0 250.364 0.083 50 0 CCAARO C[NH+]1CCC(N2CCN(Cc3ncc[nH]3)CC2)CC1 ZINC000097301413 349638114 /nfs/dbraw/zinc/63/81/14/349638114.db2.gz UJYDASYYGWFSOU-UHFFFAOYSA-N 1 0 263.389 0.622 50 0 CCAARO C=C1C(C(=O)OCCO)[N+](=O)c2ccccc2N1O ZINC000101211344 349661464 /nfs/dbraw/zinc/66/14/64/349661464.db2.gz ZKDPFNGMOUTNTM-UHFFFAOYSA-N 1 0 265.245 0.251 50 0 in-man CCAARO CC[C@@H](CO)[NH+]1CCN(CC(=O)N2CCC(C)CC2)CC1 ZINC000096441650 529509610 /nfs/dbraw/zinc/50/96/10/529509610.db2.gz MXTBUJPENHKZQZ-HNNXBMFYSA-N 1 0 297.443 0.633 50 0 CCAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C)C2=O)[C@H]2C(=O)N(C)C(=O)[C@H]12 ZINC000103012422 349688339 /nfs/dbraw/zinc/68/83/39/349688339.db2.gz HTEHFYRUWUGBHN-COWRGJDNSA-N 1 0 299.330 0.081 50 0 CCAARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)[C@H]2CCOC2)C1 ZINC000107142729 349736044 /nfs/dbraw/zinc/73/60/44/349736044.db2.gz ODHCNDBTWPSSQX-GARJFASQSA-N 1 0 262.375 0.035 50 0 CCAARO CCn1cc(S(=O)(=O)N[C@@H]2C[N@H+](CC)C[C@H]2C)cn1 ZINC000107059061 349736208 /nfs/dbraw/zinc/73/62/08/349736208.db2.gz ILSBMNBWWACEAW-ZYHUDNBSSA-N 1 0 286.401 0.522 50 0 CCAARO CN(C[C@H]1C[N@H+](C[C@H]2CCOC2)CCO1)c1cccnn1 ZINC000107353927 349736678 /nfs/dbraw/zinc/73/66/78/349736678.db2.gz LVUWHKZBLCJIBS-KGLIPLIRSA-N 1 0 292.383 0.650 50 0 CCAARO C[N@@H+]1CCC[C@@H](CNC(=O)CNC(=O)c2ccccc2)C1 ZINC000108462333 349748368 /nfs/dbraw/zinc/74/83/68/349748368.db2.gz HXSDYTIHDQXGFT-ZDUSSCGKSA-N 1 0 289.379 0.874 50 0 CCAARO COC(=O)c1cnc(N2CCC[N@H+](C)CC2)nc1 ZINC000113029313 349799260 /nfs/dbraw/zinc/79/92/60/349799260.db2.gz BDERWKZTNWUIFX-UHFFFAOYSA-N 1 0 250.302 0.405 50 0 CCAARO Cn1nncc1C[NH2+][C@@H]1CCCN(c2cccnn2)C1 ZINC000329308393 136379564 /nfs/dbraw/zinc/37/95/64/136379564.db2.gz YULDZBCOYVODPY-LLVKDONJSA-N 1 0 273.344 0.364 50 0 CCAARO Cc1ccsc1CCNC(=O)[C@@H]1C[NH2+]CCO1 ZINC000097425505 185601515 /nfs/dbraw/zinc/60/15/15/185601515.db2.gz YZPWGIQGRUHTPE-JTQLQIEISA-N 1 0 254.355 0.704 50 0 CCAARO O=S(=O)(c1cncc(F)c1)N1CC[C@H]2C[NH2+]C[C@H]2C1 ZINC000261608314 137012151 /nfs/dbraw/zinc/01/21/51/137012151.db2.gz RVDCAIGAQXLOMI-UWVGGRQHSA-N 1 0 285.344 0.451 50 0 CCAARO Cc1ccc(C(=O)NCCNC(=O)C[NH+]2CCCC2)cc1 ZINC000002984775 347975590 /nfs/dbraw/zinc/97/55/90/347975590.db2.gz GEIYHOVOUNFCBA-UHFFFAOYSA-N 1 0 289.379 0.937 50 0 CCAARO CCC[NH+]1CCC(N2CCN(S(C)(=O)=O)CC2)CC1 ZINC000000268253 347943200 /nfs/dbraw/zinc/94/32/00/347943200.db2.gz XPVKQIBBTKSHJA-UHFFFAOYSA-N 1 0 289.445 0.438 50 0 CCAARO CCN1CCN(C(=O)[C@H]([NH3+])Cc2ccccc2)CC1 ZINC000004204335 347991250 /nfs/dbraw/zinc/99/12/50/347991250.db2.gz JHRGPFIZYCKFGS-CQSZACIVSA-N 1 0 261.369 0.721 50 0 CCAARO O=S1(=O)C[C@@H](O)[C@H]([NH2+]CCC2=CCCCC2)C1 ZINC000013692729 348029366 /nfs/dbraw/zinc/02/93/66/348029366.db2.gz DDEUBSYFGWSEHO-VXGBXAGGSA-N 1 0 259.371 0.624 50 0 CCAARO COCC[NH+]1CCN(c2ncnc3n[nH]cc32)CC1 ZINC000012556919 348019489 /nfs/dbraw/zinc/01/94/89/348019489.db2.gz MQIRWJAZGAJYQY-UHFFFAOYSA-N 1 0 262.317 0.121 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)Nc1cccnc1 ZINC000013719956 348030627 /nfs/dbraw/zinc/03/06/27/348030627.db2.gz RQZQHWZJZBYEOH-GFCCVEGCSA-N 1 0 276.340 0.621 50 0 CCAARO Cc1cc(NC(=O)CC[NH+]2CCC(O)CC2)no1 ZINC000028637765 348107228 /nfs/dbraw/zinc/10/72/28/348107228.db2.gz BWMFODRXAFJDSH-UHFFFAOYSA-N 1 0 253.302 0.768 50 0 CCAARO O[C@@H](C[NH2+]Cc1ccccc1)CN1CCOCC1 ZINC000026897849 348095714 /nfs/dbraw/zinc/09/57/14/348095714.db2.gz LXLAHOKRZPJHSM-AWEZNQCLSA-N 1 0 250.342 0.469 50 0 CCAARO Cc1cccc(OCCN2CC[NH+](CCO)CC2)c1 ZINC000032498057 348134360 /nfs/dbraw/zinc/13/43/60/348134360.db2.gz RUCRZHUTXOGVJW-UHFFFAOYSA-N 1 0 264.369 0.984 50 0 CCAARO [NH3+][C@@H](Cc1ccccc1)C(=O)NCc1c[nH]c(=O)[nH]c1=O ZINC000253537240 352537414 /nfs/dbraw/zinc/53/74/14/352537414.db2.gz GSPVUEGMTPHFBA-NSHDSACASA-N 1 0 288.307 0.074 50 0 CCAARO COCC(=O)NCc1ccccc1CN1CC[NH+](C)CC1 ZINC000041577393 348256704 /nfs/dbraw/zinc/25/67/04/348256704.db2.gz ZLAZHOOSEULNTE-UHFFFAOYSA-N 1 0 291.395 0.697 50 0 CCAARO CCn1cc2c(=O)[nH]nc-2c(C(=O)NCCC[NH+](C)C)c1 ZINC000042380703 348277142 /nfs/dbraw/zinc/27/71/42/348277142.db2.gz ZDYDQNDMJFPSBE-UHFFFAOYSA-N 1 0 291.355 0.378 50 0 CCAARO O=c1c2cc(F)ccc2ncn1C[C@@H]1C[NH2+]CCO1 ZINC000042948719 348301878 /nfs/dbraw/zinc/30/18/78/348301878.db2.gz HPDXRMWKVVCVDB-JTQLQIEISA-N 1 0 263.272 0.524 50 0 CCAARO COCC[N@@H+]1CCCN(C(=O)Cn2nc(C)cc2C)CC1 ZINC000048288531 348404732 /nfs/dbraw/zinc/40/47/32/348404732.db2.gz QFYDQQUTMKSADB-UHFFFAOYSA-N 1 0 294.399 0.681 50 0 CCAARO O=S(=O)(NC[C@@H]1CCC[NH2+]1)c1ccccc1F ZINC000053254958 348523898 /nfs/dbraw/zinc/52/38/98/348523898.db2.gz RVSAQGVJIUZQHS-VIFPVBQESA-N 1 0 258.318 0.856 50 0 CCAARO O=C(CCn1ncc(=O)c2ccccc21)N1CC[NH2+]CC1 ZINC000053299322 348524697 /nfs/dbraw/zinc/52/46/97/348524697.db2.gz NKBKIIHCAIQIMD-UHFFFAOYSA-N 1 0 286.335 0.218 50 0 CCAARO C[NH+]1CCN(c2ccc(NC(=O)[C@@H]3CCCO3)nc2)CC1 ZINC000053744138 348533435 /nfs/dbraw/zinc/53/34/35/348533435.db2.gz FEVFDTIHTUZHRV-ZDUSSCGKSA-N 1 0 290.367 0.951 50 0 CCAARO [NH3+]Cc1nnnn1-c1ccc(Br)cc1 ZINC000054744383 348562508 /nfs/dbraw/zinc/56/25/08/348562508.db2.gz RBYBCWCJSYDOJK-UHFFFAOYSA-N 1 0 254.091 0.884 50 0 CCAARO CC(C)C[C@@H](NC(=O)[C@H]([NH3+])Cc1ccccc1)C(N)=O ZINC000055145668 348571278 /nfs/dbraw/zinc/57/12/78/348571278.db2.gz FHQWMALYJBMVMD-CHWSQXEVSA-N 1 0 277.368 0.573 50 0 CCAARO CNC(=O)NC(=O)CC[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000058281857 348624453 /nfs/dbraw/zinc/62/44/53/348624453.db2.gz WTDYSPSNQHOLHN-UHFFFAOYSA-N 1 0 279.344 0.435 50 0 CCAARO COCCNC(=[NH2+])NCCc1ccc(OC)cc1 ZINC000058404721 348626773 /nfs/dbraw/zinc/62/67/73/348626773.db2.gz RBSKTSPEKUNHKX-UHFFFAOYSA-N 1 0 251.330 0.998 50 0 CCAARO Cc1ccc(CC(=O)N2CCN([C@@H](C)C(N)=O)CC2)cc1 ZINC000058407218 348626909 /nfs/dbraw/zinc/62/69/09/348626909.db2.gz XOYRBTOVDJLBMG-ZDUSSCGKSA-N 1 0 289.379 0.556 50 0 CCAARO CCc1nc(C)c(CN2C[C@H]([NH+](C)C)C[C@H]2CO)[nH]1 ZINC000065417228 348715426 /nfs/dbraw/zinc/71/54/26/348715426.db2.gz XKVRSORVVVXDDO-NEPJUHHUSA-N 1 0 266.389 0.777 50 0 CCAARO CC(C)[N@@H+]1CC[C@@H](CNC(=O)c2cnn(C)c2)C1 ZINC000065476097 348718408 /nfs/dbraw/zinc/71/84/08/348718408.db2.gz WKOIDJWIUYYKGD-NSHDSACASA-N 1 0 250.346 0.880 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)[C@@H]1CCC(=O)NC1)c1ccsc1 ZINC000065588525 348723239 /nfs/dbraw/zinc/72/32/39/348723239.db2.gz UYODMXBSKLTCBI-ZYHUDNBSSA-N 1 0 295.408 0.993 50 0 CCAARO CCC(=O)N1CCC[C@H]1C(=O)N1CCC[N@H+](C)CC1 ZINC000064552607 348702582 /nfs/dbraw/zinc/70/25/82/348702582.db2.gz KWZLWCWKLZECLZ-LBPRGKRZSA-N 1 0 267.373 0.552 50 0 CCAARO C[N@@H+]1CCC2(C1)CCN(C(=O)c1cccc(=O)[nH]1)CC2 ZINC000065374577 348711762 /nfs/dbraw/zinc/71/17/62/348711762.db2.gz HAFMKXRAHKCBEO-UHFFFAOYSA-N 1 0 275.352 0.933 50 0 CCAARO CN(C[C@@]1(C)CC[N@H+](C)C1)C(=O)CCn1cncn1 ZINC000067559448 348777601 /nfs/dbraw/zinc/77/76/01/348777601.db2.gz JCJGCEKJGWEPGC-ZDUSSCGKSA-N 1 0 265.361 0.468 50 0 CCAARO CS[C@@H](C)CC[NH+]1CCC2(CC1)NCCNC2=O ZINC000067539917 348777826 /nfs/dbraw/zinc/77/78/26/348777826.db2.gz YEZYHHFLEKHNLI-NSHDSACASA-N 1 0 271.430 0.682 50 0 CCAARO [NH3+][C@H]1CN[C@H](C(=O)NCCCCc2ccccn2)C1 ZINC000067691274 348781803 /nfs/dbraw/zinc/78/18/03/348781803.db2.gz AOYYRKOGDZVJIG-YPMHNXCESA-N 1 0 262.357 0.210 50 0 CCAARO CN1CCN(Cc2noc(C3([NH3+])CCCC3)n2)CC1 ZINC000067770970 348784683 /nfs/dbraw/zinc/78/46/83/348784683.db2.gz AHNUGWFQICFQAV-UHFFFAOYSA-N 1 0 265.361 0.545 50 0 CCAARO CCCOCCn1nc([C@H]2CCC[NH2+]C2)n(CC)c1=O ZINC000067855332 348787247 /nfs/dbraw/zinc/78/72/47/348787247.db2.gz SUZXFPNDOKHDKB-LBPRGKRZSA-N 1 0 282.388 0.958 50 0 CCAARO COCCN1CCC[C@](O)(C[NH2+]Cc2ccoc2)C1=O ZINC000067842210 348787447 /nfs/dbraw/zinc/78/74/47/348787447.db2.gz RTIWVNZOWFWWCM-AWEZNQCLSA-N 1 0 282.340 0.369 50 0 CCAARO O=C([O-])C[C@@H]1CC[NH2+]C[C@@H]1CC[N@H+]1CCC[C@H]1CO ZINC000067870487 348788154 /nfs/dbraw/zinc/78/81/54/348788154.db2.gz KKBAXHLQHDWMPD-AVGNSLFASA-N 1 0 270.373 0.534 50 0 biogenic,in-vitro CCAARO C[C@H]([NH3+])[C@@H]1CC[C@H](C(=O)NCCCn2ccnc2)O1 ZINC000067870490 348788547 /nfs/dbraw/zinc/78/85/47/348788547.db2.gz MDBQNUPTEUAEHQ-SDDRHHMPSA-N 1 0 266.345 0.284 50 0 biogenic,in-vitro CCAARO O=C(NCCNC1=[NH+]CCCN1)c1cccs1 ZINC000069737330 348858225 /nfs/dbraw/zinc/85/82/25/348858225.db2.gz VUYCUGBEOOUGNC-UHFFFAOYSA-N 1 0 252.343 0.417 50 0 CCAARO CCOCC[N@@H+]1CCN(c2ccc3nnnn3n2)C[C@@H]1C ZINC000069769875 348860709 /nfs/dbraw/zinc/86/07/09/348860709.db2.gz FEASGEFOLHGHNQ-NSHDSACASA-N 1 0 291.359 0.066 50 0 CCAARO CC(C)c1nnc(CN2CCO[C@H](C[NH+](C)C)C2)o1 ZINC000069818990 348862054 /nfs/dbraw/zinc/86/20/54/348862054.db2.gz FEMWKGCSQKZZDA-LLVKDONJSA-N 1 0 268.361 0.955 50 0 CCAARO CCOCC[N@@H+]1CCN([C@@H]2CCOC2=O)C[C@@H]1C ZINC000069842234 348863536 /nfs/dbraw/zinc/86/35/36/348863536.db2.gz FTFZIBPSBUTFNC-NWDGAFQWSA-N 1 0 256.346 0.345 50 0 CCAARO CC(C)[C@@H](C(=O)N1CCN(C[C@H](C)O)CC1)[NH+]1CCCC1 ZINC000069876105 348864300 /nfs/dbraw/zinc/86/43/00/348864300.db2.gz VFPXNEVFYQHSEG-GJZGRUSLSA-N 1 0 297.443 0.632 50 0 CCAARO O=S(=O)(CC[NH2+]CCn1cccn1)c1ccccc1 ZINC000069928670 348866745 /nfs/dbraw/zinc/86/67/45/348866745.db2.gz YCDXRUVNQCECQB-UHFFFAOYSA-N 1 0 279.365 0.947 50 0 CCAARO Cc1cnn(C[C@@H]2CCC[N@@H+]2CCCS(N)(=O)=O)c1 ZINC000069951894 348867819 /nfs/dbraw/zinc/86/78/19/348867819.db2.gz USALRGQGNCWXGJ-LBPRGKRZSA-N 1 0 286.401 0.335 50 0 CCAARO C[NH+](C)[C@H]1CCCN(C(=O)c2ccc3nnnn3c2)CC1 ZINC000072149565 348916194 /nfs/dbraw/zinc/91/61/94/348916194.db2.gz NWGJVTIXWXQMPA-LBPRGKRZSA-N 1 0 288.355 0.681 50 0 CCAARO Cc1cnn(CC[NH2+]CC(=O)Nc2cccnc2)c1 ZINC000072253164 348916861 /nfs/dbraw/zinc/91/68/61/348916861.db2.gz UIXINXILDYHMFN-UHFFFAOYSA-N 1 0 259.313 0.815 50 0 CCAARO OC[C@H](O)C[N@@H+]1CCCC12CCN(c1ncccn1)CC2 ZINC000072406965 348922571 /nfs/dbraw/zinc/92/25/71/348922571.db2.gz QBYUNOVTKVDFHS-CYBMUJFWSA-N 1 0 292.383 0.265 50 0 CCAARO C[N@@H+]1CCC[C@@H]1C(=O)N1CCN(C[C@@H](O)C(C)(C)C)CC1 ZINC000075603841 349040897 /nfs/dbraw/zinc/04/08/97/349040897.db2.gz ZHPGYPKZLMATAX-ZIAGYGMSSA-N 1 0 297.443 0.632 50 0 CCAARO CC[NH+](CC)CCOC1CCN(S(C)(=O)=O)CC1 ZINC000074974500 349016446 /nfs/dbraw/zinc/01/64/46/349016446.db2.gz MBVXQOLUFLOODE-UHFFFAOYSA-N 1 0 278.418 0.769 50 0 CCAARO COCC[N@H+](CC(=O)NCC(C)C)C(C)(C)CO ZINC000075094052 349021632 /nfs/dbraw/zinc/02/16/32/349021632.db2.gz QIBIZIYXRSYUBX-UHFFFAOYSA-N 1 0 260.378 0.478 50 0 CCAARO CC[N@@H+]1CCC[C@H](NC(=O)c2ccc(C)[nH]c2=O)C1 ZINC000075121917 349022174 /nfs/dbraw/zinc/02/21/74/349022174.db2.gz WEZLXTIJUUGJQO-NSHDSACASA-N 1 0 263.341 0.897 50 0 CCAARO O=C(CN1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@H]2C1)NCC1CC1 ZINC000075145912 349024232 /nfs/dbraw/zinc/02/42/32/349024232.db2.gz ZNYVFGSXNQNIIN-ILXRZTDVSA-N 1 0 277.412 0.929 50 0 CCAARO COCCN(C)S(=O)(=O)N[C@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000084714567 349325561 /nfs/dbraw/zinc/32/55/61/349325561.db2.gz YCCYOZIBQIOXJZ-RYUDHWBXSA-N 1 0 293.433 0.128 50 0 CCAARO COCC[N@@H+]1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 ZINC000084714523 349325645 /nfs/dbraw/zinc/32/56/45/349325645.db2.gz MSQOQGLPKDXZQD-OCCSQVGLSA-N 1 0 269.389 0.117 50 0 CCAARO C[C@@H]([NH2+][C@@H](C)C(=O)N1CCOCC1)c1cnn(C)c1 ZINC000089588498 349395718 /nfs/dbraw/zinc/39/57/18/349395718.db2.gz RPMPTRVJYCJWGF-MNOVXSKESA-N 1 0 266.345 0.318 50 0 CCAARO C[C@@H]1CCC[N@H+](CCNc2ncccc2S(N)(=O)=O)C1 ZINC000089929804 349412710 /nfs/dbraw/zinc/41/27/10/349412710.db2.gz DSGPSJBYTKZJCP-LLVKDONJSA-N 1 0 298.412 0.873 50 0 CCAARO CCNC(=O)CC[NH+]1CCC([C@@H](O)c2nccn2C)CC1 ZINC000089925146 349413150 /nfs/dbraw/zinc/41/31/50/349413150.db2.gz FRWLPMJPDRCGRR-CQSZACIVSA-N 1 0 294.399 0.692 50 0 CCAARO C[C@@H]1C[N@H+](C)CCN1CC(=O)NCc1ccco1 ZINC000089939104 349415229 /nfs/dbraw/zinc/41/52/29/349415229.db2.gz CCZBPNGFHCVATB-LLVKDONJSA-N 1 0 251.330 0.532 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CN(c2ccc(F)cn2)C[C@@H]1CO ZINC000091319998 180134068 /nfs/dbraw/zinc/13/40/68/180134068.db2.gz IHCMIRBTJQKHKX-CHWSQXEVSA-N 1 0 297.374 0.844 50 0 CCAARO O=C(N[C@@H]1CC[NH2+]C1)c1cc(-c2ccncc2)on1 ZINC000127776670 350177708 /nfs/dbraw/zinc/17/77/08/350177708.db2.gz MIASKYYUJOUEIG-SNVBAGLBSA-N 1 0 258.281 0.828 50 0 CCAARO CC[N@@H+]1CCC[C@](C)(C(=O)NCCc2nnc(N)s2)C1 ZINC000091536062 180182027 /nfs/dbraw/zinc/18/20/27/180182027.db2.gz IKERPZKYTZVDKP-ZDUSSCGKSA-N 1 0 297.428 0.901 50 0 CCAARO O=C1CCC2(CC[NH2+]CC2)CN1CCCn1ccnn1 ZINC000091695626 180229316 /nfs/dbraw/zinc/22/93/16/180229316.db2.gz SOSWIPOFBNZGNC-UHFFFAOYSA-N 1 0 277.372 0.660 50 0 CCAARO CCCC(=O)N1CCC[C@@H](CNC(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000132177988 350299534 /nfs/dbraw/zinc/29/95/34/350299534.db2.gz ALZCMSODPXXBAZ-STQMWFEESA-N 1 0 281.400 0.893 50 0 CCAARO CC(C)OCCS(=O)(=O)N1CC[C@H]([NH3+])C[C@@H]1C ZINC000131801242 350287943 /nfs/dbraw/zinc/28/79/43/350287943.db2.gz JFPOFGLNTMLYEN-QWRGUYRKSA-N 1 0 264.391 0.553 50 0 CCAARO Cc1c(CN2C[C@H](CO)[C@H](C[NH+](C)C)C2)cnn1C ZINC000092028531 180309413 /nfs/dbraw/zinc/30/94/13/180309413.db2.gz RHUOJFDPGHSAML-ZIAGYGMSSA-N 1 0 266.389 0.330 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@H+](C[C@H]1CCOC1)C1CC1 ZINC000106107994 186102700 /nfs/dbraw/zinc/10/27/00/186102700.db2.gz XUNKLHDRCDVAOZ-TZMCWYRMSA-N 1 0 265.357 0.745 50 0 CCAARO Cc1cc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)ccc1F ZINC000150810883 350484732 /nfs/dbraw/zinc/48/47/32/350484732.db2.gz QNNQAZAGRIVSGF-ZYHUDNBSSA-N 1 0 252.289 0.473 50 0 CCAARO Cn1ccnc1CN1CCN(C(=O)c2cc[nH]c2)CC1 ZINC000109284995 186246984 /nfs/dbraw/zinc/24/69/84/186246984.db2.gz GOVLTMRPULZBNR-UHFFFAOYSA-N 1 0 273.340 0.706 50 0 CCAARO NS(=O)(=O)c1ccc(CC[NH2+][C@@H]2CCOC2)cc1 ZINC000109431347 186252503 /nfs/dbraw/zinc/25/25/03/186252503.db2.gz HOPWCDBPVVUNDB-LLVKDONJSA-N 1 0 270.354 0.255 50 0 CCAARO COC[C@@H](C)N1CCN(C(=O)[C@@H]([NH3+])C(C)C)CC1 ZINC000167650011 350812985 /nfs/dbraw/zinc/81/29/85/350812985.db2.gz ZBCWFYODARPEGM-NEPJUHHUSA-N 1 0 257.378 0.149 50 0 CCAARO C[C@H]([NH3+])C(=O)N1CCN(c2cc(F)ccc2F)CC1 ZINC000168933288 350833641 /nfs/dbraw/zinc/83/36/41/350833641.db2.gz XBJKQPQRQLXICZ-VIFPVBQESA-N 1 0 269.295 0.961 50 0 CCAARO CCNS(=O)(=O)NCC[NH2+]C1CCCCCC1 ZINC000123943982 187115451 /nfs/dbraw/zinc/11/54/51/187115451.db2.gz QRINIFDWYLRWGQ-UHFFFAOYSA-N 1 0 263.407 0.743 50 0 CCAARO CN(CCCOc1ccc(F)cc1)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000195543251 351918281 /nfs/dbraw/zinc/91/82/81/351918281.db2.gz YUYSCSKDBPTRIX-GXTWGEPZSA-N 1 0 296.342 0.776 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1c(Cl)nc2ccccn21 ZINC000195544811 351918455 /nfs/dbraw/zinc/91/84/55/351918455.db2.gz AZGHRTRMVRASTA-BDAKNGLRSA-N 1 0 294.742 0.704 50 0 CCAARO O=C(NC[C@@H]1CN2CCCC[C@H]2CO1)[C@@H]1CCC[NH2+]1 ZINC000215640259 351936866 /nfs/dbraw/zinc/93/68/66/351936866.db2.gz QXWRDCQQJLMKFA-XQQFMLRXSA-N 1 0 267.373 0.108 50 0 CCAARO Cc1nn(CCO)c(C)c1C[N@H+](C)C[C@H]1COCCO1 ZINC000215961610 351938556 /nfs/dbraw/zinc/93/85/56/351938556.db2.gz ZDMBHHJFJYBRAS-ZDUSSCGKSA-N 1 0 283.372 0.339 50 0 CCAARO CC(C)n1ccnc1CN1C[C@H](O)[C@@H]([NH+](C)C)C1 ZINC000216439221 351942335 /nfs/dbraw/zinc/94/23/35/351942335.db2.gz GDVVDRWHNNYDJC-RYUDHWBXSA-N 1 0 252.362 0.571 50 0 CCAARO C[C@H](Oc1cccnc1)C(=O)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000195250719 351905896 /nfs/dbraw/zinc/90/58/96/351905896.db2.gz PQCROHDYABCGAI-SDDRHHMPSA-N 1 0 261.325 0.527 50 0 CCAARO CC[C@H](C(=O)OC)C(=O)N1CC[C@H]([NH+]2CCCC2)C1 ZINC000225629426 352010090 /nfs/dbraw/zinc/01/00/90/352010090.db2.gz QLIRGVSTPPGATN-RYUDHWBXSA-N 1 0 268.357 0.882 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)CN1CCOCC1 ZINC000219306203 351966730 /nfs/dbraw/zinc/96/67/30/351966730.db2.gz YVPFBHXSNDVSOQ-UHFFFAOYSA-N 1 0 278.356 0.250 50 0 CCAARO CN(C)C(=O)NCC(=O)N1CCC[C@@H](Cn2ccnc2)C1 ZINC000223640853 351988114 /nfs/dbraw/zinc/98/81/14/351988114.db2.gz XTYFWPZFANTJPP-LBPRGKRZSA-N 1 0 293.371 0.393 50 0 CCAARO C[C@@H](CNC(=O)[C@H]1CCC(=O)N1C)C[NH+]1CCCC1 ZINC000225392630 352003179 /nfs/dbraw/zinc/00/31/79/352003179.db2.gz HABWSRIJJNSEDF-NWDGAFQWSA-N 1 0 267.373 0.455 50 0 CCAARO CCOC[C@@H](O)C[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000229674963 352094886 /nfs/dbraw/zinc/09/48/86/352094886.db2.gz DZIBZSDWOXKWTI-NEPJUHHUSA-N 1 0 253.346 0.987 50 0 CCAARO C[C@@H]1CN(C(=O)c2cn(-c3ccccc3)nn2)CC[NH2+]1 ZINC000237377638 352261823 /nfs/dbraw/zinc/26/18/23/352261823.db2.gz IEGNOHLKVFJRAU-LLVKDONJSA-N 1 0 271.324 0.701 50 0 CCAARO Cc1nc(C)c(S(=O)(=O)N2CCC[C@H]2C[NH3+])s1 ZINC000237610023 352274753 /nfs/dbraw/zinc/27/47/53/352274753.db2.gz ATUNHNGSKXPCAM-VIFPVBQESA-N 1 0 275.399 0.872 50 0 CCAARO Cc1nc(CN2CCN(C(=O)[C@H]3CC[NH2+]C3)CC2)oc1C ZINC000237731245 352280847 /nfs/dbraw/zinc/28/08/47/352280847.db2.gz GJOHMXFKRANXEH-ZDUSSCGKSA-N 1 0 292.383 0.545 50 0 CCAARO [NH3+][C@H]1CCC[C@@H](C(=O)N2CCN(Cc3ccon3)CC2)C1 ZINC000238008945 352294198 /nfs/dbraw/zinc/29/41/98/352294198.db2.gz IREKOJIGGKCXKH-OLZOCXBDSA-N 1 0 292.383 0.836 50 0 CCAARO C[C@H](Cc1cnccn1)N(C)CC(=O)Nc1ccn(C)n1 ZINC000244724363 352312013 /nfs/dbraw/zinc/31/20/13/352312013.db2.gz MSOYNEVHXORDBN-LLVKDONJSA-N 1 0 288.355 0.712 50 0 CCAARO C[N@H+](CCC(=O)N1CCOCC1)[C@@H]1[C@H]2CCO[C@H]2C1(C)C ZINC000248034904 352429949 /nfs/dbraw/zinc/42/99/49/352429949.db2.gz UOKXLSAEAXRJHZ-BPLDGKMQSA-N 1 0 296.411 0.981 50 0 CCAARO COc1cccc(CCC[N@@H+]2C[C@H](O)C[C@H]2C(N)=O)c1 ZINC000252477305 352515763 /nfs/dbraw/zinc/51/57/63/352515763.db2.gz LRRWUOCCPKTEIU-OCCSQVGLSA-N 1 0 278.352 0.548 50 0 CCAARO COC[C@H](O)C[NH2+][C@]1(CO)CCCc2ccccc21 ZINC000252490631 352516301 /nfs/dbraw/zinc/51/63/01/352516301.db2.gz KYCZMPHCTYIOIO-HIFRSBDPSA-N 1 0 265.353 0.807 50 0 CCAARO Cc1noc(C)c1CCC(=O)N1C[C@@H](CO)[C@H]([NH+](C)C)C1 ZINC000257195888 352552185 /nfs/dbraw/zinc/55/21/85/352552185.db2.gz XAZWDHMKNBKUSE-GXTWGEPZSA-N 1 0 295.383 0.605 50 0 CCAARO CC(=O)N1CCN([C@@H]2C[N@@H+](C[C@@H]3CCCO3)C[C@H]2C)CC1 ZINC000257366275 352553941 /nfs/dbraw/zinc/55/39/41/352553941.db2.gz QETRANVCDIKPDR-VNQPRFMTSA-N 1 0 295.427 0.650 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)NC[C@H]([NH3+])c2ccccc2)CCO1 ZINC000299738662 354042336 /nfs/dbraw/zinc/04/23/36/354042336.db2.gz DVYQZDLPFHUCPT-YPMHNXCESA-N 1 0 299.396 0.242 50 0 CCAARO C[NH2+]CC(=O)N1CCC[C@@H]1CN1C[C@@H](C)O[C@H](C)C1 ZINC000299740159 354042643 /nfs/dbraw/zinc/04/26/43/354042643.db2.gz WJBOFRLHLMEWSQ-JHJVBQTASA-N 1 0 269.389 0.306 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)/C=C\c1ccc(C)o1 ZINC000606444537 363288150 /nfs/dbraw/zinc/28/81/50/363288150.db2.gz SSFNNPAHCNAJMC-DUVUQDDDSA-N 1 0 250.298 0.704 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)C2([NH3+])CCCC2)CC1=O ZINC000299749764 354045850 /nfs/dbraw/zinc/04/58/50/354045850.db2.gz LKYUPSULAPUYCY-VWYCJHECSA-N 1 0 265.357 0.383 50 0 CCAARO C[NH+]1CCC(OCCCNC(=O)CCn2cncn2)CC1 ZINC000299755114 354047116 /nfs/dbraw/zinc/04/71/16/354047116.db2.gz ACZNXMCIVUQZBD-UHFFFAOYSA-N 1 0 295.387 0.285 50 0 CCAARO C[NH+]1CCC(OCCCNC(=O)c2cncnc2)CC1 ZINC000299757042 354047931 /nfs/dbraw/zinc/04/79/31/354047931.db2.gz HTVXSRXOXUSIPP-UHFFFAOYSA-N 1 0 278.356 0.707 50 0 CCAARO O[C@@]12CCOC[C@@H]1C[N@H+](Cc1cc[nH]n1)[C@H]1CCOC[C@H]12 ZINC000299791479 354052861 /nfs/dbraw/zinc/05/28/61/354052861.db2.gz DCJORAMRBBXEGJ-ATGSNQNLSA-N 1 0 293.367 0.398 50 0 CCAARO CC(C)(C)c1noc(CNC(=O)C[C@H]2CC[NH2+]C2)n1 ZINC000299794954 354053745 /nfs/dbraw/zinc/05/37/45/354053745.db2.gz KBYZNZGYZNMVTH-SECBINFHSA-N 1 0 266.345 0.983 50 0 CCAARO COCc1ccc(C(=O)N2CCC[C@@](O)(C[NH+](C)C)C2)o1 ZINC000328590081 354232278 /nfs/dbraw/zinc/23/22/78/354232278.db2.gz RSDKOONNTWAHJC-OAHLLOKOSA-N 1 0 296.367 0.955 50 0 CCAARO CCc1nn(C)c(CC)c1CN(C)C[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000328597077 354233441 /nfs/dbraw/zinc/23/34/41/354233441.db2.gz DGKSQGNUTOAGAV-NWDGAFQWSA-N 1 0 280.416 0.700 50 0 CCAARO C[C@@H]1C[N@@H+](C2CC2)C[C@@H]1NS(=O)(=O)N1CCCCC1 ZINC000330122952 354296493 /nfs/dbraw/zinc/29/64/93/354296493.db2.gz BZDPFQXJFVHRJM-YPMHNXCESA-N 1 0 287.429 0.789 50 0 CCAARO C[C@@H]1C[N@H+](C[C@H](O)Cn2cccn2)C[C@@H](C2CC2)O1 ZINC000329902314 354271541 /nfs/dbraw/zinc/27/15/41/354271541.db2.gz PHEOMHKFQPRMKA-XBFCOCLRSA-N 1 0 265.357 0.743 50 0 CCAARO c1cnnc(NC2CC[NH+](C[C@H]3CCOC3)CC2)c1 ZINC000330365172 354327428 /nfs/dbraw/zinc/32/74/28/354327428.db2.gz HBBGOMWUQQCPIC-GFCCVEGCSA-N 1 0 262.357 0.811 50 0 CCAARO COC(=O)c1cnc(N2CC[C@@H]3CC[N@H+](C)C[C@@H]32)nc1 ZINC000408028951 357874996 /nfs/dbraw/zinc/87/49/96/357874996.db2.gz VJGYULXRJZTMKO-JQWIXIFHSA-N 1 0 276.340 0.794 50 0 CCAARO Cc1cc(C(=O)NCCn2c(C)c[nH+]c2C)n(C)n1 ZINC000409420730 358111556 /nfs/dbraw/zinc/11/15/56/358111556.db2.gz WGTZQZLOCSBLRJ-UHFFFAOYSA-N 1 0 261.329 0.972 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@H](CO)C1)c1c(O)cccc1O ZINC000584887577 359226643 /nfs/dbraw/zinc/22/66/43/359226643.db2.gz GHNHONGJIYWIAR-NSHDSACASA-N 1 0 294.351 0.532 50 0 CCAARO COCC[NH+]1CCC(CN(C)C(=O)[C@H]2CC(C)=NO2)CC1 ZINC000584892297 359231867 /nfs/dbraw/zinc/23/18/67/359231867.db2.gz FWBNBMQRXMMKCS-CQSZACIVSA-N 1 0 297.399 0.968 50 0 CCAARO COCC[NH+]1CCC(CN(C)C(=O)c2cncn2C)CC1 ZINC000584892342 359233056 /nfs/dbraw/zinc/23/30/56/359233056.db2.gz CHVLTGSIUFVFON-UHFFFAOYSA-N 1 0 294.399 0.851 50 0 CCAARO CC[C@@]1(O)CCCN(C(=O)CN2CCC[N@H+](C)CC2)C1 ZINC000584892760 359233462 /nfs/dbraw/zinc/23/34/62/359233462.db2.gz XFYZXDVICRNBJH-OAHLLOKOSA-N 1 0 283.416 0.387 50 0 CCAARO Cc1ccc(O)cc1C(=O)N1C[C@H](O)[C@@H]([NH+](C)C)C1 ZINC000584894428 359234098 /nfs/dbraw/zinc/23/40/98/359234098.db2.gz GMWZXUBTGPLAMM-STQMWFEESA-N 1 0 264.325 0.448 50 0 CCAARO CN(C[C@H]1CCC[N@H+](CCO)C1)C(=O)c1cncnc1 ZINC000584893732 359234506 /nfs/dbraw/zinc/23/45/06/359234506.db2.gz JEVQKPKWLNHDLZ-GFCCVEGCSA-N 1 0 278.356 0.253 50 0 CCAARO CC[N@@H+]1CC[C@@H](CN(C)C(=O)CN(C)CCOC)C1 ZINC000584884671 359224281 /nfs/dbraw/zinc/22/42/81/359224281.db2.gz QXXYIYDHDRGQJS-ZDUSSCGKSA-N 1 0 271.405 0.365 50 0 CCAARO [NH3+]C[C@@H]1CCC[C@H]1NS(=O)(=O)c1ccc2c(c1)OCO2 ZINC000238057218 283482136 /nfs/dbraw/zinc/48/21/36/283482136.db2.gz FGRMBNJWUXSBJE-GXSJLCMTSA-N 1 0 298.364 0.821 50 0 CCAARO O=C([C@H]1C=CC[NH2+]1)N1CCC(c2nnc3ccccn32)CC1 ZINC000299764739 200863627 /nfs/dbraw/zinc/86/36/27/200863627.db2.gz KKTIPQDJEQEQFO-CYBMUJFWSA-N 1 0 297.362 0.963 50 0 CCAARO [NH3+]C[C@H]1CCCCN1C(=O)CCN1CCCC1=O ZINC000237941442 189894760 /nfs/dbraw/zinc/89/47/60/189894760.db2.gz PWIDTKRANVYXPJ-LLVKDONJSA-N 1 0 253.346 0.339 50 0 CCAARO Cc1cc(N(C)C)nc(N2CCC[C@H]2C(=O)N(C)C)[nH+]1 ZINC000072237813 291927638 /nfs/dbraw/zinc/92/76/38/291927638.db2.gz YDCQVALMECICJR-NSHDSACASA-N 1 0 277.372 0.908 50 0 CCAARO [NH3+]CC(=O)NCC(=O)Nc1ccc2ccccc2c1 ZINC000002169105 388755800 /nfs/dbraw/zinc/75/58/00/388755800.db2.gz BJDWMUJHVVQXKQ-UHFFFAOYSA-N 1 0 257.293 0.853 50 0 in-vitro CCAARO C[N@@H+]1CCN(Cc2ccc3nonc3c2)C[C@@H]1CCO ZINC000023231548 388802866 /nfs/dbraw/zinc/80/28/66/388802866.db2.gz ZFMQHSCKYDSYDG-LBPRGKRZSA-N 1 0 276.340 0.721 50 0 CCAARO C[NH2+]Cc1ccccc1S(=O)(=O)N1CCOCC1 ZINC000012370848 388782482 /nfs/dbraw/zinc/78/24/82/388782482.db2.gz ASGSHKVYZRSASF-UHFFFAOYSA-N 1 0 270.354 0.427 50 0 CCAARO CC(C)[NH+]1CCC(CNC(=O)C(=O)Nc2ccon2)CC1 ZINC000012441373 388784517 /nfs/dbraw/zinc/78/45/17/388784517.db2.gz YPKYBAXLYYLZGJ-UHFFFAOYSA-N 1 0 294.355 0.850 50 0 CCAARO C[NH+]1CCC2(CC1)N1CC3(C)CN2CC(C)(C1)C3=O ZINC000019323848 388791735 /nfs/dbraw/zinc/79/17/35/388791735.db2.gz DOHGRDTUPJLBFR-UHFFFAOYSA-N 1 0 263.385 0.635 50 0 biogenic CCAARO CC[C@@H](CNc1ccc2nnnn2n1)[NH+]1CCCC1 ZINC000040520257 388852979 /nfs/dbraw/zinc/85/29/79/388852979.db2.gz ASOKJSABBWYBLT-JTQLQIEISA-N 1 0 261.333 0.806 50 0 CCAARO O=C(NCCc1cccc(Cl)c1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000040832654 388856326 /nfs/dbraw/zinc/85/63/26/388856326.db2.gz JPEQIWXOWMLPEP-NEPJUHHUSA-N 1 0 268.744 0.722 50 0 CCAARO [NH3+][C@@H]1CCCN(Cc2cc(=O)n3ccccc3n2)C1 ZINC000041029342 388860805 /nfs/dbraw/zinc/86/08/05/388860805.db2.gz DPEPFERXNVCBOI-LLVKDONJSA-N 1 0 258.325 0.618 50 0 CCAARO C[NH+](C)[C@@H](CNC(=O)[C@@H]1CCC(=O)NC1)c1cccs1 ZINC000047718279 388882143 /nfs/dbraw/zinc/88/21/43/388882143.db2.gz NWWWWEXJCCISTC-MNOVXSKESA-N 1 0 295.408 0.993 50 0 CCAARO Cn1ccnc1CN1CCC[C@@](O)(C[NH+](C)C)C1 ZINC000072454244 388965103 /nfs/dbraw/zinc/96/51/03/388965103.db2.gz ZCONWDHYOPIHIO-CYBMUJFWSA-N 1 0 252.362 0.309 50 0 CCAARO CC(=O)N1CCC(C(=O)NCC[N@@H+](C)C2CC2)CC1 ZINC000065437531 388943449 /nfs/dbraw/zinc/94/34/49/388943449.db2.gz LRDPFZQNUPOVHF-UHFFFAOYSA-N 1 0 267.373 0.455 50 0 CCAARO COC(=O)CC[N@@H+](Cc1cnn(C)c1)C[C@@H]1CCCO1 ZINC000079354496 388995307 /nfs/dbraw/zinc/99/53/07/388995307.db2.gz ZCSHQVIRDVWBHV-ZDUSSCGKSA-N 1 0 281.356 0.964 50 0 CCAARO C[C@@H]1CN(C(=O)Nc2ccn(CC[NH+](C)C)n2)CCO1 ZINC000096435347 389062141 /nfs/dbraw/zinc/06/21/41/389062141.db2.gz XDERMWJLOQUYFJ-LLVKDONJSA-N 1 0 281.360 0.697 50 0 CCAARO C[C@H](OC[C@@H]1CCCO1)C(=O)N1CC[C@@H]([NH3+])C[C@@H]1C ZINC000237608208 389191831 /nfs/dbraw/zinc/19/18/31/389191831.db2.gz APLSFQPWJNOJKR-RVMXOQNASA-N 1 0 270.373 0.909 50 0 CCAARO Cn1c(CCNC(=O)[C@H]2C[NH2+]CCO2)nc2ccccc21 ZINC000237737405 389193698 /nfs/dbraw/zinc/19/36/98/389193698.db2.gz ROHHAFUPZIMPAK-CYBMUJFWSA-N 1 0 288.351 0.220 50 0 CCAARO NC(=O)C[C@@H]1CCCCN1C(=O)[C@H]1CCC[C@@H]([NH3+])C1 ZINC000237972841 389198126 /nfs/dbraw/zinc/19/81/26/389198126.db2.gz WNXVEPDCIPHBTA-TUAOUCFPSA-N 1 0 267.373 0.760 50 0 CCAARO C[C@@H](C(N)=O)[N@@H+]1CCC[C@@H](C(=O)NCC2CC2)C1 ZINC000229433567 389155494 /nfs/dbraw/zinc/15/54/94/389155494.db2.gz SPZDGMWEMMYXPR-GXSJLCMTSA-N 1 0 253.346 0.098 50 0 CCAARO CC(C)n1cnc(S(=O)(=O)N2CC[C@@H]([NH3+])C[C@@H]2C)c1 ZINC000236722491 389171502 /nfs/dbraw/zinc/17/15/02/389171502.db2.gz NEDPZBDSCWGHKY-WDEREUQCSA-N 1 0 286.401 0.964 50 0 CCAARO CCCS(=O)(=O)CC(=O)N1CCC[C@H](C)[C@@H]1C[NH3+] ZINC000236782665 389173626 /nfs/dbraw/zinc/17/36/26/389173626.db2.gz HACYJDGDTLOBET-QWRGUYRKSA-N 1 0 276.402 0.397 50 0 CCAARO Cc1cc(C(=O)N2CCC[C@H]([NH3+])C2)ccc1S(N)(=O)=O ZINC000158362443 389340033 /nfs/dbraw/zinc/34/00/33/389340033.db2.gz ZXTMORUMPGNRAP-NSHDSACASA-N 1 0 297.380 0.206 50 0 CCAARO O=C(NC[C@@H]1CCCC[N@H+]1CCO)[C@H]1CCCOC1 ZINC000408519920 389373185 /nfs/dbraw/zinc/37/31/85/389373185.db2.gz RKBQXXZDCPWLGD-STQMWFEESA-N 1 0 270.373 0.376 50 0 CCAARO O=c1c2sccc2ncn1C[C@@H](O)C1CC[NH2+]CC1 ZINC000408525464 389373712 /nfs/dbraw/zinc/37/37/12/389373712.db2.gz ZPEAVQVBUQGBMN-LLVKDONJSA-N 1 0 279.365 0.819 50 0 CCAARO C[N@H+]1C[C@H]2CN(C(=O)c3ccnn3CC(F)F)C[C@H]2C1 ZINC000280096779 389598092 /nfs/dbraw/zinc/59/80/92/389598092.db2.gz MCDAXAUJVPSGQR-AOOOYVTPSA-N 1 0 284.310 0.782 50 0 CCAARO C[NH2+]Cc1nnc(SCc2cc(=O)c(OC)co2)n1C ZINC000426489725 389668958 /nfs/dbraw/zinc/66/89/58/389668958.db2.gz WXLDVXALRWJOMY-UHFFFAOYSA-N 1 0 296.352 0.789 50 0 CCAARO Cc1nonc1OCCNC(=O)C(C)(C)[NH+]1CCCC1 ZINC000426486421 389669092 /nfs/dbraw/zinc/66/90/92/389669092.db2.gz QDNNQMURMFYVIS-UHFFFAOYSA-N 1 0 282.344 0.747 50 0 CCAARO COc1ncc(C(=O)N(C)[C@H]2CC[N@H+](C)C2)cn1 ZINC000426493206 389669495 /nfs/dbraw/zinc/66/94/95/389669495.db2.gz OYYMXOGPMFTWPV-JTQLQIEISA-N 1 0 250.302 0.261 50 0 CCAARO C[NH+]1CCC(C)(C(=O)NCCc2cn[nH]n2)CC1 ZINC000426739103 389678274 /nfs/dbraw/zinc/67/82/74/389678274.db2.gz TZDXDNCRTXFNNY-UHFFFAOYSA-N 1 0 251.334 0.195 50 0 CCAARO COc1cccc(C[N@@H+]2CCC[C@@H]2CS(N)(=O)=O)c1 ZINC000096483338 533477226 /nfs/dbraw/zinc/47/72/26/533477226.db2.gz NKNCKBSGAAOKHC-GFCCVEGCSA-N 1 0 284.381 0.948 50 0 CCAARO COc1cc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)ccc1C ZINC000237355273 131025604 /nfs/dbraw/zinc/02/56/04/131025604.db2.gz KEKFKSIWDAOZGJ-VXGBXAGGSA-N 1 0 264.325 0.343 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CCC(=O)N2CCCCC2)C[C@H]1C ZINC000071864504 287094811 /nfs/dbraw/zinc/09/48/11/287094811.db2.gz GLMAICMRZJPMNM-HUUCEWRRSA-N 1 0 297.443 0.776 50 0 CCAARO CC(C)[C@@](O)(C(=O)OC[C@@H]1CC[N@@H+]2CCC[C@@H]12)[C@H](C)O ZINC000005223071 170077525 /nfs/dbraw/zinc/07/75/25/170077525.db2.gz BWQSLRZZOVFVHJ-ABHRYQDASA-N 1 0 285.384 0.782 50 0 CCAARO C[C@H](CCc1ccccc1)[NH+](C[C@H](O)CO)C[C@H](O)CO ZINC000006201933 170182574 /nfs/dbraw/zinc/18/25/74/170182574.db2.gz PDMNKRKXSRNWIZ-KBMXLJTQSA-N 1 0 297.395 0.016 50 0 CCAARO O=C(Nc1ccn(Cc2ccccc2)n1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000366337709 411771231 /nfs/dbraw/zinc/77/12/31/411771231.db2.gz IEKXWGWJIBAUTH-OLZOCXBDSA-N 1 0 286.335 0.593 50 0 CCAARO Cc1ccc(OC[C@H](O)CN2CC[NH2+]CC2)cc1 ZINC000019668694 170834319 /nfs/dbraw/zinc/83/43/19/170834319.db2.gz XVLAXWBXNMSNFV-CYBMUJFWSA-N 1 0 250.342 0.640 50 0 CCAARO O=C(/C=C/c1ccccc1)NCCN1CC[NH2+]CC1 ZINC000019879245 170907631 /nfs/dbraw/zinc/90/76/31/170907631.db2.gz ZBDXFZXQRLMJNH-VOTSOKGWSA-N 1 0 259.353 0.721 50 0 CCAARO CC[NH+]1CCN(CC[C@H]2Oc3cccnc3NC2=O)CC1 ZINC000020218645 171082374 /nfs/dbraw/zinc/08/23/74/171082374.db2.gz XIHIIWHPWUWJKQ-CYBMUJFWSA-N 1 0 290.367 0.809 50 0 CCAARO O=S(=O)(NC1CC[NH2+]CC1)c1ccc(F)cc1 ZINC000020272010 171126776 /nfs/dbraw/zinc/12/67/76/171126776.db2.gz ARLQNVRGIBYKPC-UHFFFAOYSA-N 1 0 258.318 0.856 50 0 CCAARO CC(=O)N[C@@H]1C2CN3CC1(Cc1ccccc1)C[N@H+](C2)CC3 ZINC000022241873 171381843 /nfs/dbraw/zinc/38/18/43/171381843.db2.gz PWVNCBNUNMABHD-LXPRWKDFSA-N 1 0 299.418 0.981 50 0 CCAARO OCC[NH+]1CCN(Cc2ccc3c(c2)OCO3)CC1 ZINC000022454777 171388206 /nfs/dbraw/zinc/38/82/06/171388206.db2.gz WUTMFZVDSMWHSN-UHFFFAOYSA-N 1 0 264.325 0.525 50 0 CCAARO CC(C)(C)OC(=O)CC[NH2+]CCN1CCOCC1 ZINC000022588558 171392965 /nfs/dbraw/zinc/39/29/65/171392965.db2.gz MSKSKQOHLYPUBX-UHFFFAOYSA-N 1 0 258.362 0.640 50 0 CCAARO Cc1cnc(C(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)cn1 ZINC000022693471 171396391 /nfs/dbraw/zinc/39/63/91/171396391.db2.gz KGMODALKKNFOEP-ZDUSSCGKSA-N 1 0 292.383 0.872 50 0 CCAARO C[NH+](C)CCNC(=O)Cn1cnc(Cl)c1Cl ZINC000040162842 174196958 /nfs/dbraw/zinc/19/69/58/174196958.db2.gz IVOZLPUDXNIVLT-UHFFFAOYSA-N 1 0 265.144 0.868 50 0 CCAARO Cc1ccccc1OCCN(C)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000043709934 175103101 /nfs/dbraw/zinc/10/31/01/175103101.db2.gz XTVFPCHINMZVMD-AWEZNQCLSA-N 1 0 278.352 0.821 50 0 CCAARO C[C@@H](NC(=O)NCC[NH+]1CCCC1)c1nncn1C ZINC000043792274 175105991 /nfs/dbraw/zinc/10/59/91/175105991.db2.gz VJIDZPYZQQNFCH-SNVBAGLBSA-N 1 0 266.349 0.271 50 0 CCAARO CCOC(=O)[C@@]1(C)[C@@H](N(C)C)C(C)(C)S1(=O)=O ZINC000045028143 175293516 /nfs/dbraw/zinc/29/35/16/175293516.db2.gz HRHZNGNCDIBWTD-GZMMTYOYSA-N 1 0 263.359 0.445 50 0 CCAARO C[C@H](C(=O)N1C[C@@H](C)O[C@H](C)C1)[NH+]1CCC(CO)CC1 ZINC000046091110 175392764 /nfs/dbraw/zinc/39/27/64/175392764.db2.gz RHTCJOKJALXMGX-JHJVBQTASA-N 1 0 284.400 0.715 50 0 CCAARO CC(C)(C)OC(=O)N1CCC2(CC1)[NH2+]CCCNC2=O ZINC000059270601 175631865 /nfs/dbraw/zinc/63/18/65/175631865.db2.gz ZMAXWXREJIFKEE-UHFFFAOYSA-N 1 0 283.372 0.866 50 0 CCAARO CC(C)=CC(=O)N1C[C@H]([NH3+])C[C@H]1C(=O)NC(C)C ZINC000067514867 175777500 /nfs/dbraw/zinc/77/75/00/175777500.db2.gz DVMYPNCXQVFFAG-MNOVXSKESA-N 1 0 253.346 0.405 50 0 CCAARO Nc1nc2n[nH]cc2c(N2CC[C@H]3CC[C@@H](C2)[NH2+]3)n1 ZINC000067676193 175783535 /nfs/dbraw/zinc/78/35/35/175783535.db2.gz DWZOOWIPSUVUQW-SFYZADRCSA-N 1 0 259.317 0.266 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)N(C)[C@@H]1CC[NH2+]C1 ZINC000071310365 176117236 /nfs/dbraw/zinc/11/72/36/176117236.db2.gz IGZMPVGGGBONGZ-SECBINFHSA-N 1 0 259.331 0.274 50 0 CCAARO NS(=O)(=O)CCC[N@@H+]1CCCC[C@@H]1Cn1cccn1 ZINC000071875332 176285111 /nfs/dbraw/zinc/28/51/11/176285111.db2.gz NOAFJLNPULDNOL-GFCCVEGCSA-N 1 0 286.401 0.416 50 0 CCAARO c1c(CN2CCSCC2)nn2c1C[NH2+]CCC2 ZINC000072125507 176320750 /nfs/dbraw/zinc/32/07/50/176320750.db2.gz XUCKSNXCWJNXMP-UHFFFAOYSA-N 1 0 252.387 0.925 50 0 CCAARO O=C(NC[C@]1(O)CC[NH2+]C1)c1ncoc1-c1ccccc1 ZINC000072172997 176333747 /nfs/dbraw/zinc/33/37/47/176333747.db2.gz HUBHESWKEQLTNQ-HNNXBMFYSA-N 1 0 287.319 0.796 50 0 CCAARO COc1ccc(S(=O)(=O)N2CC[C@H]([NH3+])C2)c(C)c1 ZINC000076407531 177019620 /nfs/dbraw/zinc/01/96/20/177019620.db2.gz PDZGLXAYSJFMAR-JTQLQIEISA-N 1 0 270.354 0.725 50 0 CCAARO O=c1[nH]c([C@H](O)c2ccccc2)nc2c1CC[NH2+]C2 ZINC000077303591 177250519 /nfs/dbraw/zinc/25/05/19/177250519.db2.gz ROGXDKALGRJKIB-GFCCVEGCSA-N 1 0 257.293 0.497 50 0 CCAARO O=C(Cc1ccc(O)c(Cl)c1)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077375258 177259969 /nfs/dbraw/zinc/25/99/69/177259969.db2.gz VBJVDGBIFCPQLS-ZYHUDNBSSA-N 1 0 284.743 0.427 50 0 CCAARO O[C@@]1(C[NH2+]CCc2nc3c(s2)CCC3)CNCCOC1 ZINC000077406987 177264011 /nfs/dbraw/zinc/26/40/11/177264011.db2.gz FLVNJJRMFRIYPK-AWEZNQCLSA-N 1 0 297.424 0.115 50 0 CCAARO CC[C@H]([NH2+][C@H]1CCN(C(=O)C2CC2)C[C@H]1CC)C(N)=O ZINC000084736204 544493475 /nfs/dbraw/zinc/49/34/75/544493475.db2.gz CQJSZLUNOZZBAS-WXHSDQCUSA-N 1 0 281.400 0.877 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@@H]3CCC[C@H]3[NH3+])CC2)on1 ZINC000085367539 544494387 /nfs/dbraw/zinc/49/43/87/544494387.db2.gz XKDLAZYJQAHGLI-ZIAGYGMSSA-N 1 0 292.383 0.755 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 ZINC000095970947 544549460 /nfs/dbraw/zinc/54/94/60/544549460.db2.gz ICSCEQMZWCIYFO-GWCFXTLKSA-N 1 0 266.316 0.943 50 0 CCAARO O=C(NCCN1CC[NH2+]CC1)c1ccccc1F ZINC000019680738 260114492 /nfs/dbraw/zinc/11/44/92/260114492.db2.gz MKYHXDARARLYAE-UHFFFAOYSA-N 1 0 251.305 0.461 50 0 CCAARO COCCN(Cc1nc2c(cnn2C)c(=O)[nH]1)CC(C)C ZINC000065427503 260242821 /nfs/dbraw/zinc/24/28/21/260242821.db2.gz FBOZWWJQWPMHLX-UHFFFAOYSA-N 1 0 293.371 0.761 50 0 CCAARO CNC(=O)[C@@H]1CCCN(C(=O)[C@@H](C[NH3+])c2ccccc2)C1 ZINC000178551242 277007275 /nfs/dbraw/zinc/00/72/75/277007275.db2.gz GGHRBSZWNLRECH-KGLIPLIRSA-N 1 0 289.379 0.714 50 0 CCAARO C[N@@H+]1Cc2ccccc2C[C@@H]1CNC(=O)[C@@H]1CCC(=O)N1 ZINC000020535670 277209101 /nfs/dbraw/zinc/20/91/01/277209101.db2.gz YOCHKDQNRYUUQA-KGLIPLIRSA-N 1 0 287.363 0.438 50 0 CCAARO CN1N=C(C(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C)CCC1=O ZINC000245434296 277215584 /nfs/dbraw/zinc/21/55/84/277215584.db2.gz CFUAOKIXXIQXCG-MNOVXSKESA-N 1 0 278.356 0.290 50 0 CCAARO COC[C@H](C)OC[C@H](O)C[N@@H+]1CCC[C@H]1C[C@H](C)O ZINC000252535626 277258916 /nfs/dbraw/zinc/25/89/16/277258916.db2.gz GMLWGPDNDMDSSC-XDQVBPFNSA-N 1 0 275.389 0.634 50 0 CCAARO CNc1ncccc1CN1CCN2CC[N@H+](C)C[C@H]2C1 ZINC000244741892 277306036 /nfs/dbraw/zinc/30/60/36/277306036.db2.gz NYNNTPDIMJFSSK-AWEZNQCLSA-N 1 0 275.400 0.555 50 0 CCAARO C[C@@H]1C[C@H]([NH2+]C2CCN(CC(N)=O)CC2)CN1C1CC1 ZINC000095967227 278025057 /nfs/dbraw/zinc/02/50/57/278025057.db2.gz XWIBKYSKSZGUIF-YPMHNXCESA-N 1 0 280.416 0.151 50 0 CCAARO COc1ncc(NC(=O)[C@]2(C)CCC[NH2+]C2)cc1C(N)=O ZINC000237183671 278090616 /nfs/dbraw/zinc/09/06/16/278090616.db2.gz RRFAJEJDUOIWCR-CQSZACIVSA-N 1 0 292.339 0.517 50 0 CCAARO CC(C)(C)OC(=O)N1CC(=O)N[C@@H]2C[NH2+]CC[C@@H]21 ZINC000057219251 278378033 /nfs/dbraw/zinc/37/80/33/278378033.db2.gz SHYRWTGDWRQYRC-BDAKNGLRSA-N 1 0 255.318 0.084 50 0 CCAARO CC(C)(C)OC(=O)N1CC2(C1)C[C@H]([NH3+])CS2(=O)=O ZINC000215869160 278380393 /nfs/dbraw/zinc/38/03/93/278380393.db2.gz HIXKKZAKBLIEPB-QMMMGPOBSA-N 1 0 276.358 0.122 50 0 CCAARO CC(C)(O)C[NH+]1CCN(C(=O)CCc2ccncc2)CC1 ZINC000069840966 278646055 /nfs/dbraw/zinc/64/60/55/278646055.db2.gz FDXZXAOSYYEISA-UHFFFAOYSA-N 1 0 291.395 0.929 50 0 CCAARO Cc1nc(C)c(S(=O)(=O)N2CCC[NH2+]CC2)s1 ZINC000237609763 279079083 /nfs/dbraw/zinc/07/90/83/279079083.db2.gz YBLOQHZVZAYRKP-UHFFFAOYSA-N 1 0 275.399 0.744 50 0 CCAARO C[C@H](C[NH3+])N(C)C(=O)c1ccc2c(c1)CCC(=O)N2 ZINC000237644322 279292686 /nfs/dbraw/zinc/29/26/86/279292686.db2.gz YAKNJRFOFFGQSD-SECBINFHSA-N 1 0 261.325 0.991 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)CC[C@@H]1CCCO1 ZINC000097165423 279314610 /nfs/dbraw/zinc/31/46/10/279314610.db2.gz GQAWOHNOYCVNMA-OLZOCXBDSA-N 1 0 290.429 0.959 50 0 CCAARO Cc1c(C(=O)N[C@H]2CC[C@H]2[NH3+])sc2ncn(C)c(=O)c12 ZINC000072149864 280219219 /nfs/dbraw/zinc/21/92/19/280219219.db2.gz WWIFSVQUNDWBLV-SFYZADRCSA-N 1 0 292.364 0.523 50 0 CCAARO Cc1cc(N2CCN(c3ncccn3)CC2)nc(N)[nH+]1 ZINC000043532188 280560564 /nfs/dbraw/zinc/56/05/64/280560564.db2.gz DLZHZTWDENGURS-UHFFFAOYSA-N 1 0 271.328 0.484 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)N1CCCCC1 ZINC000257365414 288313854 /nfs/dbraw/zinc/31/38/54/288313854.db2.gz GQXARVLWXCJMGI-OLZOCXBDSA-N 1 0 287.429 0.886 50 0 CCAARO CC[C@](C)(CC(=O)OC)[NH2+]Cc1nnc(C)n1C ZINC000089942045 288388727 /nfs/dbraw/zinc/38/87/27/288388727.db2.gz ONFZNQLSTRRNGB-GFCCVEGCSA-N 1 0 254.334 0.945 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CCCCN1C(=O)c1cccn(C)c1=O ZINC000269193696 289777420 /nfs/dbraw/zinc/77/74/20/289777420.db2.gz RXJRGFVUDHOFKX-JQWIXIFHSA-N 1 0 263.341 0.727 50 0 CCAARO N[C@@]12CCc3nonc3[C@]1(O)CC(c1ccccc1)[N+]2=O ZINC000019321847 295326671 /nfs/dbraw/zinc/32/66/71/295326671.db2.gz JENTZDUNXHZRGI-ZIAGYGMSSA-N 1 0 286.291 0.262 50 0 CCAARO O=C(C[NH2+]CCO)NC12CC3CC(CC(C3)C1)C2 ZINC000002638227 295519542 /nfs/dbraw/zinc/51/95/42/295519542.db2.gz ZANZTZNENJGXKM-UHFFFAOYSA-N 1 0 252.358 0.653 50 0 CCAARO Cc1cc(C)n([C@H](C)C(=O)N(C)[C@@H]2CC[NH2+]C2)n1 ZINC000179122729 301249426 /nfs/dbraw/zinc/24/94/26/301249426.db2.gz AYKLEYBINYXDDV-VXGBXAGGSA-N 1 0 250.346 0.881 50 0 CCAARO [NH3+][C@H]1CCCN(S(=O)(=O)N2CCCCCC2)C1 ZINC000020256121 303483448 /nfs/dbraw/zinc/48/34/48/303483448.db2.gz FUWVYADENJKUIE-NSHDSACASA-N 1 0 261.391 0.530 50 0 CCAARO O=C(NCc1noc(Cc2cccs2)n1)[C@@H]1C=CC[NH2+]1 ZINC000534589476 328317242 /nfs/dbraw/zinc/31/72/42/328317242.db2.gz NMLMEOZZGOFNTI-JTQLQIEISA-N 1 0 290.348 0.866 50 0 CCAARO CCn1cnnc1CSc1nnc(C[NH2+]C)n1C ZINC000534589554 328317523 /nfs/dbraw/zinc/31/75/23/328317523.db2.gz FUHLOBQKDOFGFM-UHFFFAOYSA-N 1 0 267.362 0.438 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)Cn2nc(C)c(C)c2C)[C@@H](OC)C1 ZINC000534592684 328318528 /nfs/dbraw/zinc/31/85/28/328318528.db2.gz IQIMPDBIEAPTMO-KBPBESRZSA-N 1 0 294.399 0.644 50 0 CCAARO OCC(CO)[NH2+]C[C@H]1CCN(c2ccc(F)cc2)C1 ZINC000534635297 328333413 /nfs/dbraw/zinc/33/34/13/328333413.db2.gz NHFCENYXLFFOIB-LLVKDONJSA-N 1 0 268.332 0.595 50 0 CCAARO CC(C)[C@@H](CNC(=O)c1c[nH]c(=O)cn1)[NH+](C)C ZINC000534648607 328343527 /nfs/dbraw/zinc/34/35/27/328343527.db2.gz MJWOCPVYIDEKLG-SNVBAGLBSA-N 1 0 252.318 0.086 50 0 CCAARO O=C(N[C@@H]1CC[NH2+]C[C@H]1O)NC12CC3CC(CC(C3)C1)C2 ZINC000534656013 328339826 /nfs/dbraw/zinc/33/98/26/328339826.db2.gz FIQRXINGPFYGQF-GQWBEDRXSA-N 1 0 293.411 0.977 50 0 CCAARO CN(C)C(=O)NCC(=O)NC[C@H]1CC[N@@H+](C2CCCC2)C1 ZINC000534663933 328351503 /nfs/dbraw/zinc/35/15/03/328351503.db2.gz HBWXQGQOMXSFIF-GFCCVEGCSA-N 1 0 296.415 0.638 50 0 CCAARO O=C(NCCOC[C@H]1CCCO1)[C@H]1CCC[NH2+]C1 ZINC000155970376 329528311 /nfs/dbraw/zinc/52/83/11/329528311.db2.gz SCYGLBDBWCWMQL-NWDGAFQWSA-N 1 0 256.346 0.298 50 0 CCAARO COCC1(C(=O)NCCC[NH+]2CCC(O)CC2)CCC1 ZINC000339952397 522842625 /nfs/dbraw/zinc/84/26/25/522842625.db2.gz UEMYJGFQKHTHJY-UHFFFAOYSA-N 1 0 284.400 0.766 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@H]3CCC[C@H]3[NH3+])CC2)on1 ZINC000085367540 524694366 /nfs/dbraw/zinc/69/43/66/524694366.db2.gz XKDLAZYJQAHGLI-UONOGXRCSA-N 1 0 292.383 0.755 50 0 CCAARO O=c1c2ncccc2ncn1[C@@H]1COC2(C1)CC[NH2+]CC2 ZINC000670452396 545236219 /nfs/dbraw/zinc/23/62/19/545236219.db2.gz PMSGGCFPYGJTMT-NSHDSACASA-N 1 0 286.335 0.875 50 0 CCAARO O[C@H]1C[N@H+](CC2=CCCCC2)C[C@@H]1N1CCOCC1 ZINC000670454202 545236238 /nfs/dbraw/zinc/23/62/38/545236238.db2.gz PASWPPRWRAVRIP-GJZGRUSLSA-N 1 0 266.385 0.864 50 0 CCAARO O=C(C[NH+]1CCCC1)NCc1cnc2cnccn12 ZINC000670462917 545236592 /nfs/dbraw/zinc/23/65/92/545236592.db2.gz KWAURMMVCNBHTG-UHFFFAOYSA-N 1 0 259.313 0.441 50 0 CCAARO CSCCC(=O)N1CCC[C@@](CO)(C[NH+](C)C)C1 ZINC000670463540 545236748 /nfs/dbraw/zinc/23/67/48/545236748.db2.gz OSKBEZOMEQVYMX-CYBMUJFWSA-N 1 0 274.430 0.902 50 0 CCAARO O=C(Cc1ccncc1)NCCC[N@H+]1CCCC[C@H]1CO ZINC000670464047 545236760 /nfs/dbraw/zinc/23/67/60/545236760.db2.gz HMTIPWLCXNOGHD-HNNXBMFYSA-N 1 0 291.395 0.977 50 0 CCAARO O[C@H]1C[N@H+](CCCc2ccco2)C[C@@H]1N1CCOCC1 ZINC000670473385 545237514 /nfs/dbraw/zinc/23/75/14/545237514.db2.gz KHSBHNMFZKCHBN-GJZGRUSLSA-N 1 0 280.368 0.590 50 0 CCAARO CC[C@H](C)[C@H](NC(=O)[C@@H]([NH3+])Cc1ccccc1)C(N)=O ZINC000097844345 529254274 /nfs/dbraw/zinc/25/42/74/529254274.db2.gz BJTLBRQDWJFVJB-DRZSPHRISA-N 1 0 277.368 0.573 50 0 CCAARO COC[C@H](C)CC(=O)Nc1ccn([C@@H]2CC[NH2+]C2)n1 ZINC000547691411 581190977 /nfs/dbraw/zinc/19/09/77/581190977.db2.gz SSLJSZUNENDEAL-GHMZBOCLSA-N 1 0 266.345 1.029 50 0 CCAARO CC1(CNC(=O)[C@H]2CCC[N@H+](CC(N)=O)C2)CCCC1 ZINC000952967698 614901664 /nfs/dbraw/zinc/90/16/64/614901664.db2.gz KUIGLUXSJXVZEU-LBPRGKRZSA-N 1 0 281.400 0.880 50 0 CCAARO CC[C@H](CNC(=O)c1nccn1C)N1CC[NH+](C)CC1 ZINC000952970646 615726321 /nfs/dbraw/zinc/72/63/21/615726321.db2.gz WEOADSIRFKHTST-GFCCVEGCSA-N 1 0 279.388 0.176 50 0 CCAARO CC[C@H]([NH2+][C@@H]1CCC[C@@H]1OC)C(=O)N1CCOCC1 ZINC000864235489 615821460 /nfs/dbraw/zinc/82/14/60/615821460.db2.gz ZSJPZECRLSYPMX-XQQFMLRXSA-N 1 0 270.373 0.781 50 0 CCAARO COCCOC1CCN(c2cc(C)[nH+]c(N)n2)CC1 ZINC000032590498 616523593 /nfs/dbraw/zinc/52/35/93/616523593.db2.gz VFUJJFIRUKOIAK-UHFFFAOYSA-N 1 0 266.345 0.999 50 0 CCAARO CON(C)C(=O)CC[NH2+][C@@H]1CCC[C@@H]1n1ccnc1 ZINC000952995396 617017481 /nfs/dbraw/zinc/01/74/81/617017481.db2.gz KWWIMDBXYKQUJW-NEPJUHHUSA-N 1 0 266.345 0.976 50 0 CCAARO C[NH+]1CCN(N/C=C2/c3ccccc3NC2=O)CC1 ZINC000002914002 622780310 /nfs/dbraw/zinc/78/03/10/622780310.db2.gz MRHLIZALCAAMTB-BENRWUELSA-N 1 0 258.325 0.732 50 0 CCAARO C[NH+]1CCN([C@@H]2CCN(C(=O)Cc3cccnc3)C2)CC1 ZINC000299796417 625665154 /nfs/dbraw/zinc/66/51/54/625665154.db2.gz OCXRECGFRHOGTE-OAHLLOKOSA-N 1 0 288.395 0.472 50 0 CCAARO C[NH2+]C[C@H](O)CN(C)C[C@@H](O)COc1ccc(C)cc1C ZINC000022205840 624749334 /nfs/dbraw/zinc/74/93/34/624749334.db2.gz FSDQDNNSFMEJJO-LSDHHAIUSA-N 1 0 296.411 0.555 50 0 CCAARO CN(C)S(=O)(=O)CCC[N@@H+]1CC(C)(C)[C@@](C)(O)C1 ZINC000091626287 624837199 /nfs/dbraw/zinc/83/71/99/624837199.db2.gz XAKNRUOUPGAWOQ-LBPRGKRZSA-N 1 0 278.418 0.361 50 0 CCAARO O=C(NCC[C@@H]1CCCCO1)C1=NO[C@@]2(C1)CCC[NH2+]C2 ZINC000888096391 631289256 /nfs/dbraw/zinc/28/92/56/631289256.db2.gz FNGCPPXQSBSHHF-SWLSCSKDSA-N 1 0 295.383 0.960 50 0 CCAARO C[C@@H]1CC[NH2+][C@H](C)[C@H]1NC(=O)/C=C\c1cncn1C ZINC000888096672 631290415 /nfs/dbraw/zinc/29/04/15/631290415.db2.gz NYKOPPSRTWSQBF-YVAXLCTNSA-N 1 0 262.357 0.936 50 0 CCAARO Cn1cncc1C(=O)NCCC[N@@H+]1CCC[C@H](CO)C1 ZINC000299788906 632875926 /nfs/dbraw/zinc/87/59/26/632875926.db2.gz XAKQIDSYQYXVKV-LBPRGKRZSA-N 1 0 280.372 0.244 50 0 CCAARO COCCN1C(=O)[C@H]2C[N@H+](Cc3ccsc3)C[C@H]2C1=O ZINC000169751580 637057835 /nfs/dbraw/zinc/05/78/35/637057835.db2.gz QORCEOZIZHFCDT-TXEJJXNPSA-N 1 0 294.376 0.811 50 0 CCAARO O=C(CCc1nc(Cl)n[nH]1)NC[C@@H]1C[C@H](F)C[NH2+]1 ZINC000082137555 649589501 /nfs/dbraw/zinc/58/95/01/649589501.db2.gz MUKFYXYWJYUONH-BQBZGAKWSA-N 1 0 275.715 0.207 50 0 CCAARO O=C(NCC1CC[NH+](C[C@H](O)CO)CC1)C1CCCC1 ZINC000952975296 649613644 /nfs/dbraw/zinc/61/36/44/649613644.db2.gz PDPAHKMXAQLHIU-AWEZNQCLSA-N 1 0 284.400 0.358 50 0 CCAARO C[C@@H](Cn1cncn1)C(=O)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000952991178 649614809 /nfs/dbraw/zinc/61/48/09/649614809.db2.gz POFRIDPLGWGJNV-IEECTRCBSA-N 1 0 275.356 0.123 50 0 CCAARO OC[C@H]1CCCC[N@@H+]1CCNc1ncc(F)cn1 ZINC000952981762 649615094 /nfs/dbraw/zinc/61/50/94/649615094.db2.gz VAXNMTMFJIMYCO-LLVKDONJSA-N 1 0 254.309 0.874 50 0 CCAARO CO[C@H]1COC[C@@H]1Nc1nc(C)nc2c1CC[N@H+](C)CC2 ZINC000065395598 790415623 /nfs/dbraw/zinc/41/56/23/790415623.db2.gz ZIMJWJGVRTVRDY-KBPBESRZSA-N 1 0 292.383 0.641 50 0 CCAARO C[C@H](C(=O)N1CC(c2ccncc2)C1)N1CCN(C)CC1 ZINC000426502840 812839899 /nfs/dbraw/zinc/83/98/99/812839899.db2.gz FGBQXPINTBXPIW-CYBMUJFWSA-N 1 0 288.395 0.643 50 0 CCAARO COc1ccc(CN2CCO[C@H](CC[NH3+])C2)cn1 ZINC000426623365 812931068 /nfs/dbraw/zinc/93/10/68/812931068.db2.gz UTSOVCDNGYTWQD-GFCCVEGCSA-N 1 0 251.330 0.640 50 0 CCAARO C[C@H](CCC(=O)NCC(=O)N(C)C)[NH+]1CCCC1 ZINC000821746067 821469534 /nfs/dbraw/zinc/46/95/34/821469534.db2.gz RIDQWPSNZKPKAS-LLVKDONJSA-N 1 0 255.362 0.455 50 0 CCAARO CCOC(C)(C)C(=O)NCC[N@@H+]1CCCC[C@H]1CO ZINC000823289040 821514745 /nfs/dbraw/zinc/51/47/45/821514745.db2.gz KBUATPCZHJEJCZ-LBPRGKRZSA-N 1 0 272.389 0.765 50 0 CCAARO CN1CCCNC(=O)C12CC[NH+](C[C@@H]1CCOC1)CC2 ZINC000823778349 821536090 /nfs/dbraw/zinc/53/60/90/821536090.db2.gz ICUAHNZLQQVEGO-ZDUSSCGKSA-N 1 0 281.400 0.309 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CNS(=O)(=O)N1CCCC1 ZINC000823777960 821536881 /nfs/dbraw/zinc/53/68/81/821536881.db2.gz VHQFPWRPTAQRLE-NSHDSACASA-N 1 0 261.391 0.401 50 0 CCAARO C[C@@H](CS(C)(=O)=O)N1CCC2(CC[N@H+](C)C2)CC1 ZINC000823770107 821537230 /nfs/dbraw/zinc/53/72/30/821537230.db2.gz MXZRHUGUQFZLFA-LBPRGKRZSA-N 1 0 274.430 0.837 50 0 CCAARO CNC(=O)c1cccnc1NCCC[N@@H+]1CCC[C@@H](O)C1 ZINC000823836617 821543478 /nfs/dbraw/zinc/54/34/78/821543478.db2.gz ZPYFMMSCVWGVSR-GFCCVEGCSA-N 1 0 292.383 0.700 50 0 CCAARO Cc1c[nH+]ccc1NCCNS(=O)(=O)N1CCCC1 ZINC000825253607 821649907 /nfs/dbraw/zinc/64/99/07/821649907.db2.gz PFCDMGMGGDHMNG-UHFFFAOYSA-N 1 0 284.385 0.154 50 0 CCAARO CC(C)[NH+]1CCC(CC(=O)N[C@H]2CCN(C)C2=O)CC1 ZINC000828013319 821720086 /nfs/dbraw/zinc/72/00/86/821720086.db2.gz XVRJVYHYTXQPMA-ZDUSSCGKSA-N 1 0 281.400 0.844 50 0 CCAARO COc1cc(C(=O)NCC[N@@H+]2CCC[C@@H](CO)C2)ccn1 ZINC000828711262 821812624 /nfs/dbraw/zinc/81/26/24/821812624.db2.gz WDXXKETZCQCPTB-GFCCVEGCSA-N 1 0 293.367 0.524 50 0 CCAARO O=C(Cc1ccncc1)NCC[N@H+]1CCC[C@@H](CO)C1 ZINC000828711117 821813203 /nfs/dbraw/zinc/81/32/03/821813203.db2.gz GEOMEHMHGUBCDQ-CQSZACIVSA-N 1 0 277.368 0.445 50 0 CCAARO O=C(NCCCc1ccccc1F)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000828901687 821844089 /nfs/dbraw/zinc/84/40/89/821844089.db2.gz SJGAAVYEPCMBRX-YPMHNXCESA-N 1 0 266.316 0.597 50 0 CCAARO CCCCCOCC(=O)N[C@H](C)[C@@H]1C[N@H+](C)CCN1C ZINC000585126291 839613995 /nfs/dbraw/zinc/61/39/95/839613995.db2.gz VNQUWHXWACOMKN-KGLIPLIRSA-N 1 0 285.432 0.944 50 0 CCAARO O=c1ccc(C2CC2)nn1CC1C[NH+]([C@@H]2CCC[C@H]2O)C1 ZINC000585602731 840934220 /nfs/dbraw/zinc/93/42/20/840934220.db2.gz NYRACYZRVLGELL-HUUCEWRRSA-N 1 0 289.379 0.966 50 0 CCAARO CN(C)C(=O)CN1CCC[N@H+](CCCn2cccn2)CC1 ZINC000952869095 841573401 /nfs/dbraw/zinc/57/34/01/841573401.db2.gz IDGWOHIXCHZBLZ-UHFFFAOYSA-N 1 0 293.415 0.369 50 0 CCAARO Cc1ccc(C)c(CC(=O)N2CCN(C)C[C@@H]2C[NH3+])c1 ZINC000124345595 187133771 /nfs/dbraw/zinc/13/37/71/187133771.db2.gz ZWEDTTLBUBVQFJ-HNNXBMFYSA-N 1 0 275.396 0.947 50 0 CCAARO Cn1ccnc1-c1ccc(NC[C@@H]2C[C@H](F)C[NH2+]2)nn1 ZINC000082091710 177919948 /nfs/dbraw/zinc/91/99/48/177919948.db2.gz OTTIXNLHMMJHKT-UWVGGRQHSA-N 1 0 276.319 0.989 50 0 CCAARO COCCS(=O)(=O)N1CCC(CC[NH+](C)C)CC1 ZINC000096502872 230385344 /nfs/dbraw/zinc/38/53/44/230385344.db2.gz LIFJGEHPIDMBEI-UHFFFAOYSA-N 1 0 278.418 0.626 50 0 CCAARO Cc1nc(CNC(=O)[C@@H]2CCC[N@@H+](C(C)C)C2)cc(=O)[nH]1 ZINC000095501764 185000018 /nfs/dbraw/zinc/00/00/18/185000018.db2.gz JDNGYXCXUOWITC-GFCCVEGCSA-N 1 0 292.383 0.815 50 0 CCAARO CCc1nn(C)c(CC)c1S(=O)(=O)N1CC[C@H]([NH3+])C1 ZINC000095996592 185060910 /nfs/dbraw/zinc/06/09/10/185060910.db2.gz RZHNGZKTEFZMOP-VIFPVBQESA-N 1 0 286.401 0.267 50 0 CCAARO C[C@@H]1C[N@@H+](CCC(=O)N2CCc3[nH]cnc3C2)C[C@H](C)O1 ZINC000096141573 185106666 /nfs/dbraw/zinc/10/66/66/185106666.db2.gz NTGOEQJGYMRSER-TXEJJXNPSA-N 1 0 292.383 0.794 50 0 CCAARO C[N@@H+]1CCN(C(=O)N2CCCC2)C[C@]12CCNC(=O)CC2 ZINC000095370859 349603915 /nfs/dbraw/zinc/60/39/15/349603915.db2.gz BMOCRQNYMCTTLB-HNNXBMFYSA-N 1 0 294.399 0.489 50 0 CCAARO C[N@@H+]1CCN(C(=O)N2CCCC2)C[C@@]12CCNC(=O)CC2 ZINC000095370860 349604041 /nfs/dbraw/zinc/60/40/41/349604041.db2.gz BMOCRQNYMCTTLB-OAHLLOKOSA-N 1 0 294.399 0.489 50 0 CCAARO CCc1[nH+]c(N)nc(NCCS(=O)(=O)CC)c1C ZINC000095373766 349604308 /nfs/dbraw/zinc/60/43/08/349604308.db2.gz YTVLQZBIBSFGOK-UHFFFAOYSA-N 1 0 272.374 0.776 50 0 CCAARO Cc1ccc(N2CCC[C@@H]([NH2+]CCn3cncn3)C2)nn1 ZINC000095948901 349615777 /nfs/dbraw/zinc/61/57/77/349615777.db2.gz AXFDXMYGWNDJFD-CYBMUJFWSA-N 1 0 287.371 0.635 50 0 CCAARO Cc1cnccc1Cn1ncc(N2CC[NH2+]CC2)cc1=O ZINC000095530670 349615844 /nfs/dbraw/zinc/61/58/44/349615844.db2.gz CJWOZVIXTUSDBQ-UHFFFAOYSA-N 1 0 285.351 0.405 50 0 CCAARO O=C(OCCn1cncn1)c1ccn2c[nH+]cc2c1 ZINC000097034287 185157048 /nfs/dbraw/zinc/15/70/48/185157048.db2.gz OOFVHRHLJPKUED-UHFFFAOYSA-N 1 0 257.253 0.783 50 0 CCAARO Cc1n[nH]cc1C[NH2+]C[C@H]([C@@H]1CCOC1)N1CCOCC1 ZINC000097159502 349630359 /nfs/dbraw/zinc/63/03/59/349630359.db2.gz WQIFYWIFRIPBRH-UKRRQHHQSA-N 1 0 294.399 0.545 50 0 CCAARO C[NH+]1CCN(c2cc(-c3cncc(N)c3)nc(N)n2)CC1 ZINC000097527914 349643718 /nfs/dbraw/zinc/64/37/18/349643718.db2.gz IRDMGSBKNWGGCB-UHFFFAOYSA-N 1 0 285.355 0.455 50 0 CCAARO C[NH2+]CCCCNC(=O)c1cc(=O)nc2sccn21 ZINC000097679983 349645567 /nfs/dbraw/zinc/64/55/67/349645567.db2.gz KUTHECQFLLTLOP-UHFFFAOYSA-N 1 0 280.353 0.485 50 0 CCAARO COC(=O)/C(C(N)=O)=C(\C=C\[NH+](C)C)c1ccncc1 ZINC000098041283 349651289 /nfs/dbraw/zinc/65/12/89/349651289.db2.gz AQWBRKGEGIRPRG-SQXBUMSNSA-N 1 0 275.308 0.569 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)Cc1cn2ccsc2n1 ZINC000125968876 187207509 /nfs/dbraw/zinc/20/75/09/187207509.db2.gz HQBVYQZJOXBFSQ-VIFPVBQESA-N 1 0 264.354 0.759 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)/C=C\c1ccc(C(N)=O)cc1 ZINC000255847944 290758022 /nfs/dbraw/zinc/75/80/22/290758022.db2.gz SMSWXRIHFRINHI-IBHLPDHGSA-N 1 0 273.336 0.619 50 0 CCAARO CC(C)NC(=O)N1CC[NH+](C[C@H](O)C2CC2)CC1 ZINC000085466810 179071565 /nfs/dbraw/zinc/07/15/65/179071565.db2.gz QYPROOWJUWLKFL-LBPRGKRZSA-N 1 0 255.362 0.493 50 0 CCAARO C[N@H+](CCO)C[C@H]1COCCN1C(=O)Cc1cccs1 ZINC000085470043 179075376 /nfs/dbraw/zinc/07/53/76/179075376.db2.gz GROWXJNNJVGBPH-LBPRGKRZSA-N 1 0 298.408 0.442 50 0 CCAARO NC(=O)C1CC[NH+](Cn2nnc3ccccc32)CC1 ZINC000000118448 347938950 /nfs/dbraw/zinc/93/89/50/347938950.db2.gz NIEFGOZRQXVTKB-UHFFFAOYSA-N 1 0 259.313 0.586 50 0 CCAARO [NH3+]CCc1c[nH]c2ccc(OC[C@@H](O)COCCO)cc12 ZINC000001823646 347962941 /nfs/dbraw/zinc/96/29/41/347962941.db2.gz LXOPUQTWMGOMKY-LBPRGKRZSA-N 1 0 294.351 0.418 50 0 biogenic CCAARO Nc1ncnc2c1ncn2CC[NH2+]Cc1ccco1 ZINC000004334885 347993305 /nfs/dbraw/zinc/99/33/05/347993305.db2.gz OPXOUINPZODWMA-UHFFFAOYSA-N 1 0 258.285 0.791 50 0 CCAARO O=S1(=O)C[C@H]([NH2+]CCc2cccs2)[C@H](O)C1 ZINC000013719141 348029206 /nfs/dbraw/zinc/02/92/06/348029206.db2.gz AMVCUCKWSHWMRJ-VHSXEESVSA-N 1 0 261.368 0.038 50 0 CCAARO COc1ccc(C)cc1NC(=O)C[NH2+]C[C@@H](C)O ZINC000003440310 347982880 /nfs/dbraw/zinc/98/28/80/347982880.db2.gz ZQKZIXNGGKFNAN-SNVBAGLBSA-N 1 0 252.314 0.913 50 0 CCAARO Cn1nnc([C@H](O)C[NH2+]Cc2ccc(Cl)cc2)n1 ZINC000019691151 348067286 /nfs/dbraw/zinc/06/72/86/348067286.db2.gz LFOMFHAPLYNHQU-SNVBAGLBSA-N 1 0 267.720 0.687 50 0 CCAARO COCCC[NH2+]Cc1ccc(OCC(N)=O)c(OC)c1 ZINC000013722280 348030504 /nfs/dbraw/zinc/03/05/04/348030504.db2.gz LVKAZYQBKZMMAK-UHFFFAOYSA-N 1 0 282.340 0.685 50 0 CCAARO CC(C)C[C@@H]1NC(=O)[C@H]2C[N@H+](CC3CC3)CCN2C1=O ZINC000014746260 348036785 /nfs/dbraw/zinc/03/67/85/348036785.db2.gz BWGLXIMVJYDDEK-QWHCGFSZSA-N 1 0 279.384 0.454 50 0 CCAARO Cc1cccc(N2CCN(C(=O)[C@H]3C[C@@H](O)C[NH2+]3)CC2)c1 ZINC000020434237 348077809 /nfs/dbraw/zinc/07/78/09/348077809.db2.gz SDYGQTVPRHDREO-HUUCEWRRSA-N 1 0 289.379 0.366 50 0 CCAARO COc1ccc(C[NH2+]C23CN4CN(CN(C4)C2)C3)cc1 ZINC000019321452 348059641 /nfs/dbraw/zinc/05/96/41/348059641.db2.gz RQSHVUSHZTXOIR-UHFFFAOYSA-N 1 0 274.368 0.343 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]Cc1ccc(OCC(N)=O)cc1 ZINC000030904525 348122134 /nfs/dbraw/zinc/12/21/34/348122134.db2.gz PHEHGYAHICRODG-GFCCVEGCSA-N 1 0 288.351 0.926 50 0 CCAARO CC[NH+]1CCN([C@H](C)c2nc(N)nc(N(C)C)n2)CC1 ZINC000027270659 348097850 /nfs/dbraw/zinc/09/78/50/348097850.db2.gz ZPAHDTLTBCTMCR-SNVBAGLBSA-N 1 0 279.392 0.218 50 0 CCAARO CC[NH+]1CCN(CC(=O)Nc2cccc3nonc32)CC1 ZINC000032578589 348135186 /nfs/dbraw/zinc/13/51/86/348135186.db2.gz BQWYVTSIDKPUDZ-UHFFFAOYSA-N 1 0 289.339 0.799 50 0 CCAARO COC(=O)[C@@H]1C[C@@H]([NH3+])CCN1C(=O)OC(C)(C)C ZINC000034547308 348150423 /nfs/dbraw/zinc/15/04/23/348150423.db2.gz PVCVXOYIRODFJD-IUCAKERBSA-N 1 0 258.318 0.886 50 0 CCAARO CS(=O)(=O)N(CC(F)(F)F)C1CC[NH2+]CC1 ZINC000036284360 348163816 /nfs/dbraw/zinc/16/38/16/348163816.db2.gz BMDKNRLJRHTFMR-UHFFFAOYSA-N 1 0 260.281 0.562 50 0 CCAARO COc1ccc(S(=O)(=O)NC2CC[NH2+]CC2)cc1F ZINC000036286043 348164142 /nfs/dbraw/zinc/16/41/42/348164142.db2.gz OESYOIFGGVPFBZ-UHFFFAOYSA-N 1 0 288.344 0.865 50 0 CCAARO NC(=O)C1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000036316610 348166058 /nfs/dbraw/zinc/16/60/58/348166058.db2.gz XLYQOCFVXJJFKV-CYBMUJFWSA-N 1 0 278.352 0.624 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)C2([NH3+])CCCCC2)C1 ZINC000037815214 348209025 /nfs/dbraw/zinc/20/90/25/348209025.db2.gz LYMDMNCBJBTISM-GFCCVEGCSA-N 1 0 267.373 0.775 50 0 CCAARO COc1ccc(CC(=O)N2CC[NH2+]CC2)cc1F ZINC000041322004 348250910 /nfs/dbraw/zinc/25/09/10/348250910.db2.gz UZSCEVCEWIEOKR-UHFFFAOYSA-N 1 0 252.289 0.809 50 0 CCAARO CC[C@H](CNC(=O)Cn1ccccc1=O)[NH+]1CCCC1 ZINC000042499865 348282304 /nfs/dbraw/zinc/28/23/04/348282304.db2.gz UWCYVQGGFHEUHL-CYBMUJFWSA-N 1 0 277.368 0.839 50 0 CCAARO C[C@@H](O)CNC(=O)NC1CC[NH+](Cc2ccccn2)CC1 ZINC000043002212 348304046 /nfs/dbraw/zinc/30/40/46/348304046.db2.gz TZSIIWNNSNEREF-GFCCVEGCSA-N 1 0 292.383 0.726 50 0 CCAARO C[C@H](O)C(=O)N1CCN(CC[C@H]2CCCC[N@@H+]2C)CC1 ZINC000346171486 137270846 /nfs/dbraw/zinc/27/08/46/137270846.db2.gz RYSWHCOWNGJKKR-UONOGXRCSA-N 1 0 283.416 0.386 50 0 CCAARO O=C(CC[NH+]1CCCCCCC1)NC[C@H](O)CO ZINC000055325741 348576128 /nfs/dbraw/zinc/57/61/28/348576128.db2.gz VMFDDNHHHCISAO-LBPRGKRZSA-N 1 0 258.362 0.112 50 0 CCAARO COc1ccc([C@@H]2CC[N@H+](CC(=O)NC(N)=O)C2)cc1 ZINC000058201129 348622391 /nfs/dbraw/zinc/62/23/91/348622391.db2.gz FBFXEWPWRHZWPL-LLVKDONJSA-N 1 0 277.324 0.679 50 0 CCAARO OCC[NH+]1CCN(Cc2cccc3c2OCCO3)CC1 ZINC000059421060 348638000 /nfs/dbraw/zinc/63/80/00/348638000.db2.gz VNLDZJKBZMWHHK-UHFFFAOYSA-N 1 0 278.352 0.568 50 0 CCAARO O=C(NCC(F)(F)F)c1cn(C[C@H]2CCC[NH2+]C2)nn1 ZINC000065405288 348713773 /nfs/dbraw/zinc/71/37/73/348713773.db2.gz FNXNYXDXTUMDGT-QMMMGPOBSA-N 1 0 291.277 0.570 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)NCCCc2cccnc2)CC1 ZINC000065425757 348715139 /nfs/dbraw/zinc/71/51/39/348715139.db2.gz VNEVIAUNCTUQPP-UHFFFAOYSA-N 1 0 290.411 0.768 50 0 CCAARO CCS(=O)(=O)N1CCC[C@@H]1C[N@H+](C)CCOC ZINC000065626776 348725024 /nfs/dbraw/zinc/72/50/24/348725024.db2.gz UJUAKPHXPXAPHN-LLVKDONJSA-N 1 0 264.391 0.379 50 0 CCAARO CCc1cc(NCCNS(C)(=O)=O)nc(N(C)C)[nH+]1 ZINC000065371559 348712085 /nfs/dbraw/zinc/71/20/85/348712085.db2.gz XSCVQSCVCPMOLG-UHFFFAOYSA-N 1 0 287.389 0.066 50 0 CCAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1cc(C(C)C)on1 ZINC000067692101 348781726 /nfs/dbraw/zinc/78/17/26/348781726.db2.gz FHFPOARPYUHAKJ-ONGXEEELSA-N 1 0 294.355 0.476 50 0 CCAARO [NH3+]C[C@@H]1Cc2cccc(-c3cnn(CCO)c3)c2O1 ZINC000067769614 348784194 /nfs/dbraw/zinc/78/41/94/348784194.db2.gz DMQHCSUWXXJQPW-LBPRGKRZSA-N 1 0 259.309 0.805 50 0 CCAARO O=C(Nc1ccnn1C1CC[NH+](CCO)CC1)C1CC1 ZINC000067946639 348791205 /nfs/dbraw/zinc/79/12/05/348791205.db2.gz SESTZQVXSCZNEU-UHFFFAOYSA-N 1 0 278.356 0.861 50 0 CCAARO Cc1cnn([C@@H](C)[C@H](C)[NH2+]CCS(C)(=O)=O)c1 ZINC000069459691 348846830 /nfs/dbraw/zinc/84/68/30/348846830.db2.gz AABKMGOFRWUXIY-QWRGUYRKSA-N 1 0 259.375 0.775 50 0 CCAARO NC(=O)COc1cccc(C[N@@H+]2CCCC[C@@H]2CO)c1 ZINC000069193539 348836553 /nfs/dbraw/zinc/83/65/53/348836553.db2.gz SZGLYAUVNXXMRW-CYBMUJFWSA-N 1 0 278.352 0.898 50 0 CCAARO O=C(N[C@H]1CC[N@@H+](C2CC2)C1)c1cccc(-n2cnnn2)c1 ZINC000069452750 348845881 /nfs/dbraw/zinc/84/58/81/348845881.db2.gz VIKIOFYHFOYTSU-LBPRGKRZSA-N 1 0 298.350 0.629 50 0 CCAARO c1ncn(-c2ccccc2C[NH2+][C@@H]2CCc3ncnn3C2)n1 ZINC000069538523 348851549 /nfs/dbraw/zinc/85/15/49/348851549.db2.gz SKGBTPTURSPLSD-CYBMUJFWSA-N 1 0 295.350 0.963 50 0 CCAARO CCOCC[N@@H+]1CCN(CC(=O)NC2CC2)C[C@@H]1CC ZINC000069817641 348862199 /nfs/dbraw/zinc/86/21/99/348862199.db2.gz QMZCWWOXPOYPES-AWEZNQCLSA-N 1 0 283.416 0.698 50 0 CCAARO C[NH+](C)C[C@H]1CN(CC(=O)N2CCCCC2)CCO1 ZINC000069818975 348862482 /nfs/dbraw/zinc/86/24/82/348862482.db2.gz APAGOAMTVOFOJR-ZDUSSCGKSA-N 1 0 269.389 0.261 50 0 CCAARO COCCCC(=O)N1CC[NH+](CC(C)(C)O)CC1 ZINC000069894962 348865212 /nfs/dbraw/zinc/86/52/12/348865212.db2.gz BYAMMLQKURYLDP-UHFFFAOYSA-N 1 0 258.362 0.328 50 0 CCAARO c1cc(C[NH2+][C@@H]2CCCN(c3cccnn3)C2)n[nH]1 ZINC000070015536 348870093 /nfs/dbraw/zinc/87/00/93/348870093.db2.gz VJCMQWFRBMWPJP-GFCCVEGCSA-N 1 0 258.329 0.958 50 0 CCAARO Cc1cnn(CC[NH2+]CC(=O)N2C[C@@H](C)O[C@H](C)C2)c1 ZINC000072253100 348917054 /nfs/dbraw/zinc/91/70/54/348917054.db2.gz GOOJHQZLKWASST-CHWSQXEVSA-N 1 0 280.372 0.417 50 0 CCAARO O=C(C[NH2+][C@@H]1CCc2ncnn2C1)N1CCc2ccccc21 ZINC000075603360 349040796 /nfs/dbraw/zinc/04/07/96/349040796.db2.gz NWCAGIIAPFRDJX-CYBMUJFWSA-N 1 0 297.362 0.772 50 0 CCAARO COCC[N@H+](CC(=O)NCc1ccco1)C(C)(C)CO ZINC000075094051 349021744 /nfs/dbraw/zinc/02/17/44/349021744.db2.gz UIAMZTZDCXGDAT-UHFFFAOYSA-N 1 0 284.356 0.615 50 0 CCAARO C[C@]1([C@H]2CCC[N@H+](Cc3ccccn3)C2)NC(=O)NC1=O ZINC000076059153 349067096 /nfs/dbraw/zinc/06/70/96/349067096.db2.gz ATHPUBASIANEFK-XHDPSFHLSA-N 1 0 288.351 0.892 50 0 CCAARO O=C(C1CCC1)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000078788310 349153210 /nfs/dbraw/zinc/15/32/10/349153210.db2.gz QUTRSVQTNBCZOS-CHWSQXEVSA-N 1 0 252.358 0.844 50 0 CCAARO CC(C)(C)NC(=O)CC[N@@H+]1CC[C@H](CN2CCOCC2)C1 ZINC000078876613 349157148 /nfs/dbraw/zinc/15/71/48/349157148.db2.gz JBBSKRLKXKTRKB-AWEZNQCLSA-N 1 0 297.443 0.945 50 0 CCAARO CCn1cc(S(=O)(=O)N[C@H]2C[N@H+](C)C[C@@H]2C)cn1 ZINC000078899084 349158760 /nfs/dbraw/zinc/15/87/60/349158760.db2.gz DLJBKOOUONMJSS-ONGXEEELSA-N 1 0 272.374 0.131 50 0 CCAARO CCOCC[N@@H+]1C[C@@H](C)[C@H](N2CCN(C(C)=O)CC2)C1 ZINC000078895959 349158811 /nfs/dbraw/zinc/15/88/11/349158811.db2.gz IRXACTSQYVDPOE-UKRRQHHQSA-N 1 0 283.416 0.507 50 0 CCAARO COC(=O)c1ccc(CC[N@@H+]2CCC[C@@H]2C(N)=O)cc1 ZINC000079073168 349166656 /nfs/dbraw/zinc/16/66/56/349166656.db2.gz UGHKWXZLDSXMNN-CYBMUJFWSA-N 1 0 276.336 0.965 50 0 CCAARO Cn1ccnc1[C@@H]1CCC[N@H+](CC(=O)N2CCOCC2)C1 ZINC000082091847 349291114 /nfs/dbraw/zinc/29/11/14/349291114.db2.gz IIHJKTYHTHMVJN-CYBMUJFWSA-N 1 0 292.383 0.458 50 0 CCAARO CCn1nc(C)c(C(=O)N2CC[C@@H]([NH3+])[C@H](O)C2)c1C ZINC000082139227 349292079 /nfs/dbraw/zinc/29/20/79/349292079.db2.gz PCLXGCVZZMXDMQ-GHMZBOCLSA-N 1 0 266.345 0.054 50 0 CCAARO CN(C)C(=O)NCc1cc2n(n1)CCN(CC(C)(C)[NH3+])C2 ZINC000082170701 349292096 /nfs/dbraw/zinc/29/20/96/349292096.db2.gz QJOLHXICYPGSBR-UHFFFAOYSA-N 1 0 294.403 0.207 50 0 CCAARO CNC(=O)[C@@H]1CCCC[N@@H+]1CCOC[C@@H]1CCCO1 ZINC000083881798 349312598 /nfs/dbraw/zinc/31/25/98/349312598.db2.gz PPKICXSRXFNDGX-STQMWFEESA-N 1 0 270.373 0.783 50 0 CCAARO CC(C)N1C(=O)N[C@@]2(CC[N@H+](CC3CCOCC3)C2)C1=O ZINC000084597335 349323870 /nfs/dbraw/zinc/32/38/70/349323870.db2.gz NWTHJJZIZCPXBA-OAHLLOKOSA-N 1 0 295.383 0.818 50 0 CCAARO CC(C)[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)[C@@H]2CCOC2)C1 ZINC000084714559 349325709 /nfs/dbraw/zinc/32/57/09/349325709.db2.gz HOZIVPJBZDRDDL-UTUOFQBUSA-N 1 0 276.402 0.423 50 0 CCAARO Cn1nncc1C[NH2+]C[C@@H](O)c1ccc(F)c(F)c1 ZINC000089741148 349403739 /nfs/dbraw/zinc/40/37/39/349403739.db2.gz YJPGZRZOIZDLEC-GFCCVEGCSA-N 1 0 268.267 0.917 50 0 CCAARO CC(C)[C@@H](CNC(=O)N[C@H](C)c1nncn1C)[NH+](C)C ZINC000089791355 349407626 /nfs/dbraw/zinc/40/76/26/349407626.db2.gz FLHFVFGLLOSFSC-GHMZBOCLSA-N 1 0 282.392 0.762 50 0 CCAARO CCCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCCC1 ZINC000089954767 349416086 /nfs/dbraw/zinc/41/60/86/349416086.db2.gz HUPZHRNHPLQNDY-NWDGAFQWSA-N 1 0 260.403 0.638 50 0 CCAARO O=C(C[C@@H]1C[NH2+]CCO1)NCc1cccc(F)c1 ZINC000091299300 180125995 /nfs/dbraw/zinc/12/59/95/180125995.db2.gz MMCKCMMHCCZMSB-GFCCVEGCSA-N 1 0 252.289 0.820 50 0 CCAARO Cn1nccc1CCC(=O)N1C[C@H]([NH3+])[C@@H](C2CC2)C1 ZINC000091616997 180208449 /nfs/dbraw/zinc/20/84/49/180208449.db2.gz HUPGULSHQCUMQQ-OLZOCXBDSA-N 1 0 262.357 0.548 50 0 CCAARO Cc1oncc1C(=O)N1C[C@H](CO)[C@H](C[NH+]2CCCC2)C1 ZINC000091643461 180213871 /nfs/dbraw/zinc/21/38/71/180213871.db2.gz SFHXGNARPJTUGK-CHWSQXEVSA-N 1 0 293.367 0.759 50 0 CCAARO Cc1[nH]ccc1C(=O)N[C@H]1C[N@H+](CCO)C[C@@H]1C1CC1 ZINC000091943772 180290157 /nfs/dbraw/zinc/29/01/57/180290157.db2.gz OMUCUXFBHCAQIL-KGLIPLIRSA-N 1 0 277.368 0.756 50 0 CCAARO OC[C@H]1CN(Cc2ncc[nH]2)C[C@H]1C[NH+]1CCCCC1 ZINC000091951720 180291809 /nfs/dbraw/zinc/29/18/09/180291809.db2.gz NPLHBIQRRJRINP-ZIAGYGMSSA-N 1 0 278.400 0.936 50 0 CCAARO COC[C@H](O)C[NH+]1CCC(Nc2ccnc(C)n2)CC1 ZINC000132043251 350295070 /nfs/dbraw/zinc/29/50/70/350295070.db2.gz DHUQTOIZNSRWKO-CYBMUJFWSA-N 1 0 280.372 0.669 50 0 CCAARO OC[C@H]1CN(c2nncs2)C[C@H]1C[NH+]1CCCC1 ZINC000091997730 180303015 /nfs/dbraw/zinc/30/30/15/180303015.db2.gz CCZFFXVUUQXQHV-GHMZBOCLSA-N 1 0 268.386 0.679 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N[C@H](C(N)=O)c1ccc(F)cc1 ZINC000137108143 350432534 /nfs/dbraw/zinc/43/25/34/350432534.db2.gz BLFLRZLVVBWYMX-ZDUSSCGKSA-N 1 0 281.331 0.809 50 0 CCAARO COC1(C(=O)NC[C@H](O)c2ccc(F)cc2)CC[NH2+]CC1 ZINC000151450813 350501531 /nfs/dbraw/zinc/50/15/31/350501531.db2.gz PHVUHGXNYPWODH-ZDUSSCGKSA-N 1 0 296.342 0.744 50 0 CCAARO Cc1cccc(OC[C@]2(C[NH3+])C[C@@H](O)[C@@H](O)C2)n1 ZINC000108225332 186208212 /nfs/dbraw/zinc/20/82/12/186208212.db2.gz LOZIRTJNHIUFMN-PTEHBNRSSA-N 1 0 252.314 0.230 50 0 biogenic,in-vitro CCAARO C[C@H]1C[N@H+](Cc2cc(=O)n3ccccc3n2)C[C@H]1O ZINC000108153125 186206594 /nfs/dbraw/zinc/20/65/94/186206594.db2.gz QXMZIUGDCFQYFD-CMPLNLGQSA-N 1 0 259.309 0.507 50 0 CCAARO COC(=O)CCN1CCN(Cc2csnn2)[C@@H](C)C1 ZINC000154745352 350597707 /nfs/dbraw/zinc/59/77/07/350597707.db2.gz BNWYCCOALGXALF-JTQLQIEISA-N 1 0 284.385 0.607 50 0 CCAARO C[NH2+]CC(=O)Nc1cc(F)cc(N2CCOCC2)c1 ZINC000166876921 350802839 /nfs/dbraw/zinc/80/28/39/350802839.db2.gz BYIAFBSXXOGGNW-UHFFFAOYSA-N 1 0 267.304 0.820 50 0 CCAARO O=C1N=C(NCCc2ccccc2)OC12CC[NH2+]CC2 ZINC000169676444 350838190 /nfs/dbraw/zinc/83/81/90/350838190.db2.gz YGKRXAVTWFAXHI-UHFFFAOYSA-N 1 0 273.336 0.854 50 0 CCAARO C[N@H+](CC(=O)N1CCOCC2(CCOCC2)C1)C1CC1 ZINC000170594329 350846891 /nfs/dbraw/zinc/84/68/91/350846891.db2.gz GXNZTCZIAQVOPL-UHFFFAOYSA-N 1 0 282.384 0.736 50 0 CCAARO CC[NH+](CC)CCCN1CCO[C@@H](C(=O)OC)C1 ZINC000170607415 350847306 /nfs/dbraw/zinc/84/73/06/350847306.db2.gz IROUMSGKXFWEQW-GFCCVEGCSA-N 1 0 258.362 0.592 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCCC[C@@H](N2CCN(C)CC2)C1 ZINC000182901546 351371268 /nfs/dbraw/zinc/37/12/68/351371268.db2.gz FLOHYDCWSPRKIA-CABCVRRESA-N 1 0 285.432 0.096 50 0 CCAARO CN1CCN(C(=O)C[NH2+][C@@H](CCO)C2CCCCC2)CC1 ZINC000183724045 351389132 /nfs/dbraw/zinc/38/91/32/351389132.db2.gz ZMTKPZRVGRAAGE-HNNXBMFYSA-N 1 0 297.443 0.681 50 0 CCAARO O=C([C@H]1CCC[NH2+]1)N1CCC[C@@H](C2OCCO2)C1 ZINC000182105215 351347297 /nfs/dbraw/zinc/34/72/97/351347297.db2.gz AOCLDIVDCJJYHX-GHMZBOCLSA-N 1 0 254.330 0.350 50 0 CCAARO Cc1nnnn1C[C@@H](O)C[N@@H+]1CCc2ccccc2C1 ZINC000193416146 351827761 /nfs/dbraw/zinc/82/77/61/351827761.db2.gz NOGKGPSBFMQPCU-AWEZNQCLSA-N 1 0 273.340 0.401 50 0 CCAARO CN(C(=O)CC1([NH3+])CCC1)[C@H]1CCC[C@H]1S(C)(=O)=O ZINC000195543660 351918308 /nfs/dbraw/zinc/91/83/08/351918308.db2.gz XBBXMZUWEXTNLR-WDEREUQCSA-N 1 0 288.413 0.682 50 0 CCAARO CC(C)C[N@@H+]1CCN(C(=O)c2cn[nH]c2)C[C@@H]1CCO ZINC000215202169 351935048 /nfs/dbraw/zinc/93/50/48/351935048.db2.gz XCEQVUIFCKDIIK-ZDUSSCGKSA-N 1 0 280.372 0.575 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCCN(C(=O)Cc2ccncc2)C1 ZINC000215705534 351937522 /nfs/dbraw/zinc/93/75/22/351937522.db2.gz PXNFUKWPQLEJTP-HNNXBMFYSA-N 1 0 277.368 0.539 50 0 CCAARO C[C@H]([NH3+])C(=O)N(C)Cc1ccccc1N1CCOCC1 ZINC000195138900 351897906 /nfs/dbraw/zinc/89/79/06/351897906.db2.gz OKTRVOQOLVUZCA-LBPRGKRZSA-N 1 0 277.368 0.829 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCO[C@@H](c2ccc(F)cc2)C1 ZINC000225537231 352007786 /nfs/dbraw/zinc/00/77/86/352007786.db2.gz IFOLYWLOEJABIY-HZSPNIEDSA-N 1 0 294.326 0.448 50 0 CCAARO Cc1noc(CCCNC(=O)[C@H]2CCc3nc[nH]c3C2)n1 ZINC000225513005 352007921 /nfs/dbraw/zinc/00/79/21/352007921.db2.gz WJNWENXZMAQOEY-JTQLQIEISA-N 1 0 289.339 0.955 50 0 CCAARO CCc1noc([C@@H](C)NC(=O)CCN2CC[NH+](C)CC2)n1 ZINC000219319629 351966719 /nfs/dbraw/zinc/96/67/19/351966719.db2.gz JFMSTPYOTBETFN-LLVKDONJSA-N 1 0 295.387 0.447 50 0 CCAARO O=C(C[NH+]1CCCC1)NCc1ccccc1-n1cncn1 ZINC000223716840 351989373 /nfs/dbraw/zinc/98/93/73/351989373.db2.gz CFSYILWASRFDRZ-UHFFFAOYSA-N 1 0 285.351 0.979 50 0 CCAARO COC(=O)CSCCNC(=O)[C@@H]1CCCCC[C@H]1[NH3+] ZINC000225437169 352004566 /nfs/dbraw/zinc/00/45/66/352004566.db2.gz JJDAFLGYHMPRHW-GHMZBOCLSA-N 1 0 288.413 0.916 50 0 CCAARO COC(C[NH+]1CCC([C@@H](C)NC(C)=O)CC1)OC ZINC000225453217 352005672 /nfs/dbraw/zinc/00/56/72/352005672.db2.gz LTEFRGYCJFMOIU-SNVBAGLBSA-N 1 0 258.362 0.842 50 0 CCAARO COC[C@@H](O)CN(C)c1cc(N2CCCC2)ncn1 ZINC000225477194 352006241 /nfs/dbraw/zinc/00/62/41/352006241.db2.gz AABXBKMPSPQJDN-NSHDSACASA-N 1 0 266.345 0.520 50 0 CCAARO CC(C)(C)c1csc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)n1 ZINC000236624069 352200964 /nfs/dbraw/zinc/20/09/64/352200964.db2.gz UDMDSLSWRJDNRD-IUCAKERBSA-N 1 0 283.397 0.780 50 0 CCAARO CCOC[C@@H]1CCCN(C(=O)[C@@H]2C[NH2+]CCO2)C1 ZINC000236969859 352232841 /nfs/dbraw/zinc/23/28/41/352232841.db2.gz JWZGANRZUDVWLV-NEPJUHHUSA-N 1 0 256.346 0.250 50 0 CCAARO C[C@]([NH3+])(C(=O)N1CCC[C@H](Cn2cncn2)C1)C1CC1 ZINC000237374948 352261926 /nfs/dbraw/zinc/26/19/26/352261926.db2.gz YGQJRGWGHLNNIK-SMDDNHRTSA-N 1 0 277.372 0.644 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)c2cccc(N3CCCNC3=O)c2)C1 ZINC000237850709 352286436 /nfs/dbraw/zinc/28/64/36/352286436.db2.gz NQIRXDPPLFGXSM-LBPRGKRZSA-N 1 0 288.351 0.780 50 0 CCAARO NC(=O)C[C@H]1CCCN(C(=O)c2ccc(C[NH3+])cc2)C1 ZINC000237903952 352288367 /nfs/dbraw/zinc/28/83/67/352288367.db2.gz BHBOVOCTEZOGLW-GFCCVEGCSA-N 1 0 275.352 0.873 50 0 CCAARO C[C@H](CCC(=O)NCCc1cnccn1)[NH+]1CCOCC1 ZINC000240824893 352304766 /nfs/dbraw/zinc/30/47/66/352304766.db2.gz QLRPKVNZFGZSBB-CYBMUJFWSA-N 1 0 292.383 0.636 50 0 CCAARO Cc1nnc(CN(C)c2cc([C@H]3C[C@@H](O)C3)[nH+]c(N)n2)o1 ZINC000243932057 352308524 /nfs/dbraw/zinc/30/85/24/352308524.db2.gz BRXOOXFYEALOOZ-DTORHVGOSA-N 1 0 290.327 0.625 50 0 CCAARO CN(C)S(=O)(=O)CCC[N@H+](C)CCCn1cccn1 ZINC000243901783 352308694 /nfs/dbraw/zinc/30/86/94/352308694.db2.gz BDWOTHSXVBYTQG-UHFFFAOYSA-N 1 0 288.417 0.487 50 0 CCAARO Nc1nc(NCCN2CCOCC2)cc([C@H]2C[C@@H]([NH3+])C2)n1 ZINC000244594115 352309696 /nfs/dbraw/zinc/30/96/96/352309696.db2.gz DGPSNXLFTJXYCC-PHIMTYICSA-N 1 0 292.387 0.008 50 0 CCAARO CC(=O)N1CCC[N@H+](CCC(=O)Nc2cccnc2)CC1 ZINC000244707874 352311516 /nfs/dbraw/zinc/31/15/16/352311516.db2.gz KJCGNXUYSJSGQF-UHFFFAOYSA-N 1 0 290.367 0.964 50 0 CCAARO CN(CCn1cccn1)Cc1nnc([C@H]2C[C@H]([NH3+])C2)n1C ZINC000244853045 352314609 /nfs/dbraw/zinc/31/46/09/352314609.db2.gz VEFJQZNPVXNHNM-HAQNSBGRSA-N 1 0 289.387 0.348 50 0 CCAARO OCC[C@@H]1CCCC[N@@H+]1C[C@H](O)COC[C@H]1CCCO1 ZINC000247729935 352424365 /nfs/dbraw/zinc/42/43/65/352424365.db2.gz GMSIBAZBZPSFCX-SOUVJXGZSA-N 1 0 287.400 0.780 50 0 CCAARO C[C@H](CN1CCOCC1)[NH2+][C@H]1CCCC[C@H]1C(N)=O ZINC000249281708 352484793 /nfs/dbraw/zinc/48/47/93/352484793.db2.gz NQZHFDOAFORZEZ-UPJWGTAASA-N 1 0 269.389 0.341 50 0 CCAARO Cc1c[nH]c(C(=O)N[C@H]([C@H]2C[C@H](O)C2)C2CC[NH2+]CC2)n1 ZINC000252535848 352519420 /nfs/dbraw/zinc/51/94/20/352519420.db2.gz HALWSQKKWYFOSJ-AVGNSLFASA-N 1 0 292.383 0.587 50 0 CCAARO COC[C@@H]1C[N@H+](Cc2c(C)n[nH]c2C)C[C@H]1C(=O)N(C)C ZINC000257194026 352551042 /nfs/dbraw/zinc/55/10/42/352551042.db2.gz SJTGRVVQJMVMJC-GXTWGEPZSA-N 1 0 294.399 0.809 50 0 CCAARO Cc1ccc(C(=O)N2C[C@@H](CO)[C@H]([NH+](C)C)C2)cc1 ZINC000257193460 352551197 /nfs/dbraw/zinc/55/11/97/352551197.db2.gz RQRSEIQVMHEQBT-UONOGXRCSA-N 1 0 262.353 0.990 50 0 CCAARO OC[C@@H]1CCC[N@@H+]1C[C@H]1CCCN1CCC1OCCO1 ZINC000253369627 352531183 /nfs/dbraw/zinc/53/11/83/352531183.db2.gz FVWOJMYIKZJHRG-KGLIPLIRSA-N 1 0 284.400 0.671 50 0 CCAARO CC(C)COCC[N@@H+]1CC[C@@H]2OCC(=O)N[C@H]2C1 ZINC000253398459 352533253 /nfs/dbraw/zinc/53/32/53/352533253.db2.gz QUQJPSSGSHAIFK-RYUDHWBXSA-N 1 0 256.346 0.248 50 0 CCAARO C[C@@H]1CN(C(=O)COC[C@H]2CCCO2)C[C@H]1[NH+](C)C ZINC000257365960 352553734 /nfs/dbraw/zinc/55/37/34/352553734.db2.gz DJMFIKGMBSDJGG-JHJVBQTASA-N 1 0 270.373 0.591 50 0 CCAARO C[C@H]1[C@H](Cc2ccccc2)CCN1C(=O)CNC(=O)C[NH3+] ZINC000274450074 353130689 /nfs/dbraw/zinc/13/06/89/353130689.db2.gz SHVOHWRIPFCTLA-JSGCOSHPSA-N 1 0 289.379 0.541 50 0 CCAARO CC(C)n1[nH]ccc1=NC(=O)NCCOCC[NH+](C)C ZINC000606443708 363287286 /nfs/dbraw/zinc/28/72/86/363287286.db2.gz XHNDYHFMFCEBDZ-UHFFFAOYSA-N 1 0 283.376 0.586 50 0 CCAARO COc1ccc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1F ZINC000299747725 354044834 /nfs/dbraw/zinc/04/48/34/354044834.db2.gz DVKSJBRFVCYQRU-ONGXEEELSA-N 1 0 268.288 0.173 50 0 CCAARO c1nc(N2CC[NH+](CCn3cnc4ccccc43)CC2)n[nH]1 ZINC000299768923 354049238 /nfs/dbraw/zinc/04/92/38/354049238.db2.gz RFTANPPRRRAORG-UHFFFAOYSA-N 1 0 297.366 0.977 50 0 CCAARO CC(=O)N[C@H]1CC[N@H+](CCC(=O)NCc2cccs2)C1 ZINC000299766397 354049740 /nfs/dbraw/zinc/04/97/40/354049740.db2.gz IXIWIDJZWZLXFG-LBPRGKRZSA-N 1 0 295.408 0.965 50 0 CCAARO COCCC[N@@H+]1CC[C@H](CNC(=O)c2[nH]nnc2C)C1 ZINC000299773755 354049751 /nfs/dbraw/zinc/04/97/51/354049751.db2.gz DPYPWDKYPGUGNI-LLVKDONJSA-N 1 0 281.360 0.201 50 0 CCAARO CCn1nc(CO)c2c1CC[N@H+](C[C@H]1CCOC1)C2 ZINC000299780595 354051216 /nfs/dbraw/zinc/05/12/16/354051216.db2.gz SWKFHUBDJAYZSY-LLVKDONJSA-N 1 0 265.357 0.790 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1ccccc1Cl ZINC000299798179 354054723 /nfs/dbraw/zinc/05/47/23/354054723.db2.gz WICZTCFPPFRHQE-PWSUYJOCSA-N 1 0 267.760 0.988 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)Cc2ccncc2)C[C@H]1CO ZINC000409420137 358111772 /nfs/dbraw/zinc/11/17/72/358111772.db2.gz QDKFFBRXFZOMAO-QWHCGFSZSA-N 1 0 263.341 0.005 50 0 CCAARO CN(C)C1=NC2(CC[NH+]([C@H]3CCSC3)CC2)C(=O)N1 ZINC000584886896 359226755 /nfs/dbraw/zinc/22/67/55/359226755.db2.gz HMIIUJBRGNCHHH-JTQLQIEISA-N 1 0 282.413 0.374 50 0 CCAARO O=C(CCc1cn[nH]c1)NCCC[N@H+]1CCCC[C@H]1CO ZINC000584887982 359227816 /nfs/dbraw/zinc/22/78/16/359227816.db2.gz HAKGEYYZPPXMGK-AWEZNQCLSA-N 1 0 294.399 0.695 50 0 CCAARO C[C@@H](C[NH+]1CCOCC1)C(=O)N(C)CC1(C)COC1 ZINC000584890031 359230327 /nfs/dbraw/zinc/23/03/27/359230327.db2.gz NEXROFVBQSVRBX-LBPRGKRZSA-N 1 0 270.373 0.450 50 0 CCAARO Cc1nonc1CNC(=O)[C@H](C)[NH+]1CCCCC1 ZINC000584892430 359233097 /nfs/dbraw/zinc/23/30/97/359233097.db2.gz ZEOJJRBXDWXCTG-JTQLQIEISA-N 1 0 252.318 0.869 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@H](CO)C1)c1cc(O)ccc1F ZINC000584894373 359234746 /nfs/dbraw/zinc/23/47/46/359234746.db2.gz XBGIOOWXIQFFSS-NSHDSACASA-N 1 0 296.342 0.965 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCC[C@@H]2C[NH3+])[C@H](C)CO1 ZINC000299739970 200852341 /nfs/dbraw/zinc/85/23/41/200852341.db2.gz UHAIKCPORAGJJW-DDHJBXDOSA-N 1 0 291.417 0.057 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N1CC[NH2+][C@H](C)C1 ZINC000188412997 189501784 /nfs/dbraw/zinc/50/17/84/189501784.db2.gz PSCDJNUWYHOKBP-SECBINFHSA-N 1 0 266.345 0.236 50 0 CCAARO CCc1ccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)s1 ZINC000226316169 189772129 /nfs/dbraw/zinc/77/21/29/189772129.db2.gz INACQSZWIHJYIF-KCJUWKMLSA-N 1 0 254.355 0.650 50 0 CCAARO CC(C)N(C)S(=O)(=O)N[C@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000229357175 189798465 /nfs/dbraw/zinc/79/84/65/189798465.db2.gz KDYDEFQTULQMAP-RYUDHWBXSA-N 1 0 275.418 0.788 50 0 CCAARO O=C([C@H]1CCC[NH2+]C1)N1CC[C@](O)(C(F)(F)F)C1 ZINC000161817826 284556484 /nfs/dbraw/zinc/55/64/84/284556484.db2.gz DPLRXBSMHYGNNP-WCBMZHEXSA-N 1 0 266.263 0.512 50 0 CCAARO COC[C@](C)(CO)[NH2+]CC(=O)Nc1ccc(F)cc1F ZINC000639956111 376154236 /nfs/dbraw/zinc/15/42/36/376154236.db2.gz UKGZMSRHAYNYBM-ZDUSSCGKSA-N 1 0 288.294 0.890 50 0 CCAARO Cn1cc(N2CC[C@H]([NH2+]Cc3cc[nH]c3)C2=O)cn1 ZINC000086254574 284618757 /nfs/dbraw/zinc/61/87/57/284618757.db2.gz QVUPFHYPLXZIBI-LBPRGKRZSA-N 1 0 259.313 0.643 50 0 CCAARO O=C1NC2(CC[NH2+]CC2)C(=O)N1Cc1ccccc1 ZINC000014000449 284872017 /nfs/dbraw/zinc/87/20/17/284872017.db2.gz WJRLGNVYLYHGDS-UHFFFAOYSA-N 1 0 259.309 0.861 50 0 CCAARO COC(=O)[C@H]1CC12CC[NH+](CCN1CCO[C@H](C)C1)CC2 ZINC000253396816 291812302 /nfs/dbraw/zinc/81/23/02/291812302.db2.gz HJNVXLDARLTBCP-ZIAGYGMSSA-N 1 0 296.411 0.982 50 0 CCAARO O=C1NC(=O)[C@@](c2cccnc2)(C2CC[NH2+]CC2)N1 ZINC000067909457 296358077 /nfs/dbraw/zinc/35/80/77/296358077.db2.gz RQBBGUGRQXEYSW-ZDUSSCGKSA-N 1 0 260.297 0.116 50 0 CCAARO O=C([O-])c1ccccc1C[NH+]1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000097759243 304269213 /nfs/dbraw/zinc/26/92/13/304269213.db2.gz OGUWCBGXYBGQRQ-AWEZNQCLSA-N 1 0 289.379 0.864 50 0 CCAARO C[C@@]1(O)N(CCO)C(=O)OC12CC(C)(C)[NH2+]C(C)(C)C2 ZINC000000036890 388752572 /nfs/dbraw/zinc/75/25/72/388752572.db2.gz QQPVOKKVHVTGHO-ZDUSSCGKSA-N 1 0 286.372 0.819 50 0 CCAARO C[C@H](O)C[NH2+]CCNCc1ccc(OCCO)cc1 ZINC000022937257 388798962 /nfs/dbraw/zinc/79/89/62/388798962.db2.gz HAOAAMGIMWEJFX-LBPRGKRZSA-N 1 0 268.357 0.118 50 0 CCAARO C[C@@H]1C[C@H](C)C[N@@H+](CC(=O)N2CCC(C(N)=O)CC2)C1 ZINC000009698342 388766540 /nfs/dbraw/zinc/76/65/40/388766540.db2.gz CTGWQLJDINTDGC-TXEJJXNPSA-N 1 0 281.400 0.688 50 0 CCAARO COCCN1CCC[C@](O)(C[NH2+]C2CCC2)C1=O ZINC000012193725 388779796 /nfs/dbraw/zinc/77/97/96/388779796.db2.gz FXEWKMMXRZLTNA-ZDUSSCGKSA-N 1 0 256.346 0.128 50 0 CCAARO C[NH+](C)CCCNC(=O)CCNc1ncnc2nc[nH]c21 ZINC000012296737 388779969 /nfs/dbraw/zinc/77/99/69/388779969.db2.gz PLAFGUOKDLWADJ-UHFFFAOYSA-N 1 0 291.359 0.223 50 0 biogenic CCAARO COCCN1CCC[C@](O)(C[NH2+]C2CCCCC2)C1=O ZINC000012204984 388779993 /nfs/dbraw/zinc/77/99/93/388779993.db2.gz PNEOCOFBSDNQOE-HNNXBMFYSA-N 1 0 284.400 0.909 50 0 CCAARO CNC(=O)C1CC[NH+](CC(=O)N2CCC(C)CC2)CC1 ZINC000012333865 388780694 /nfs/dbraw/zinc/78/06/94/388780694.db2.gz JAOAROVEMRWOOH-UHFFFAOYSA-N 1 0 281.400 0.703 50 0 CCAARO C[NH+](C)C1(C(=O)NCCC(N)=O)Cc2ccccc2C1 ZINC000012588359 388786264 /nfs/dbraw/zinc/78/62/64/388786264.db2.gz AOTUTJJZJSBPAG-UHFFFAOYSA-N 1 0 275.352 0.077 50 0 CCAARO COc1ccc(S(=O)(=O)N2CCC[NH2+]CC2)cc1F ZINC000036177347 388842316 /nfs/dbraw/zinc/84/23/16/388842316.db2.gz BFIAYDYTTFPCHZ-UHFFFAOYSA-N 1 0 288.344 0.818 50 0 CCAARO CCOC[C@H]1CCCN(C(=O)[C@H]2C[NH2+]CCO2)C1 ZINC000187779546 388896487 /nfs/dbraw/zinc/89/64/87/388896487.db2.gz JWZGANRZUDVWLV-NWDGAFQWSA-N 1 0 256.346 0.250 50 0 CCAARO C[NH+](C)CCNC(=O)c1cc2c([nH]c1=O)CCCC2 ZINC000049551506 388921896 /nfs/dbraw/zinc/92/18/96/388921896.db2.gz FSIOKUKZZDHATM-UHFFFAOYSA-N 1 0 263.341 0.545 50 0 CCAARO Cc1cc2n(n1)C[C@H](C[NH2+]C[C@@H]1CCCN1C)CN2 ZINC000058299805 388935535 /nfs/dbraw/zinc/93/55/35/388935535.db2.gz YAWPFICLGQDROU-OLZOCXBDSA-N 1 0 263.389 0.917 50 0 CCAARO OCC[NH+]1CCN(Cc2ccc(-n3ccnc3)cc2)CC1 ZINC000048775285 388904085 /nfs/dbraw/zinc/90/40/85/388904085.db2.gz HQKOMCQHPHCGBC-UHFFFAOYSA-N 1 0 286.379 0.982 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CCC(=O)N2CCCCC2)C[C@@H]1C ZINC000071864506 388958913 /nfs/dbraw/zinc/95/89/13/388958913.db2.gz GLMAICMRZJPMNM-LSDHHAIUSA-N 1 0 297.443 0.776 50 0 CCAARO CC(C)NC(=O)NC[C@H](C)C[NH+]1CCN(C)CC1 ZINC000071920291 388959202 /nfs/dbraw/zinc/95/92/02/388959202.db2.gz UODJTIGDRTUHOZ-LBPRGKRZSA-N 1 0 256.394 0.578 50 0 CCAARO CC[C@@]1(O)CC[N@H+](CCCn2cc(C)cn2)C[C@H]1O ZINC000072434755 388963958 /nfs/dbraw/zinc/96/39/58/388963958.db2.gz LGTKOYBWSWHIDS-ZIAGYGMSSA-N 1 0 267.373 0.789 50 0 CCAARO CSc1ncc(CNC[C@]2(O)CCC[NH2+]C2)n1C ZINC000072473841 388965086 /nfs/dbraw/zinc/96/50/86/388965086.db2.gz RMLDDKWHLZDOPO-LBPRGKRZSA-N 1 0 270.402 0.346 50 0 CCAARO CC(C)C[N@@H+]1CCC[C@H](CNC(=O)c2c[nH]c(=O)cn2)C1 ZINC000067871519 388947657 /nfs/dbraw/zinc/94/76/57/388947657.db2.gz XDTRHGSVKPFKCN-GFCCVEGCSA-N 1 0 292.383 0.868 50 0 CCAARO CCOCC[N@@H+]1CCN([C@@H](CC)C(N)=O)C[C@H]1CC ZINC000069840511 388951306 /nfs/dbraw/zinc/95/13/06/388951306.db2.gz PCNBRQKRFOBSIE-OLZOCXBDSA-N 1 0 271.405 0.683 50 0 CCAARO CC[C@H]1CCCC[N@@H+]1CCNC(=O)[C@@H]1COCCO1 ZINC000079095722 388993731 /nfs/dbraw/zinc/99/37/31/388993731.db2.gz XFXQFWADZWXKHJ-STQMWFEESA-N 1 0 270.373 0.783 50 0 CCAARO C[N@@H+]1CCC[C@H](NC(=O)c2cc3c([nH]c2=O)CCC3)C1 ZINC000089375321 389016429 /nfs/dbraw/zinc/01/64/29/389016429.db2.gz ZUTJESUULILVEZ-NSHDSACASA-N 1 0 275.352 0.688 50 0 CCAARO C[N@H+](CCNC(=O)N1CCN(C2CC2)CC1)C1CC1 ZINC000095395836 389041614 /nfs/dbraw/zinc/04/16/14/389041614.db2.gz XQMSJMAAVBCXQW-UHFFFAOYSA-N 1 0 266.389 0.570 50 0 CCAARO C[C@@H](CO)[N@H+](CCN1CCNC1=O)C1CCCC1 ZINC000329653218 389183026 /nfs/dbraw/zinc/18/30/26/389183026.db2.gz LJECIMIPMUTKBP-NSHDSACASA-N 1 0 255.362 0.841 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CCC[C@@H](C)[C@@H]2C[NH3+])CCO1 ZINC000237522897 389189647 /nfs/dbraw/zinc/18/96/47/389189647.db2.gz JZDYPJYCONTCGN-UTUOFQBUSA-N 1 0 291.417 0.011 50 0 CCAARO [NH3+]C[C@@H]1CCCCN1C(=O)c1cn2cccnc2n1 ZINC000237857442 389195349 /nfs/dbraw/zinc/19/53/49/389195349.db2.gz WSRNMQLWXDYBHX-JTQLQIEISA-N 1 0 259.313 0.683 50 0 CCAARO CCC[N@@H+]1CCC[C@H]1C(=O)N1CCN(C[C@@H](O)CC)CC1 ZINC000229561197 389156350 /nfs/dbraw/zinc/15/63/50/389156350.db2.gz QAOYQWUJZCHAJB-GJZGRUSLSA-N 1 0 297.443 0.776 50 0 CCAARO CCC[C@H]1CN(C(=O)[C@@H](C)[NH3+])CCN1CCOC ZINC000158142211 389337100 /nfs/dbraw/zinc/33/71/00/389337100.db2.gz CCLRZWXFQFMPBR-NEPJUHHUSA-N 1 0 257.378 0.293 50 0 CCAARO CCc1ccc2c(C[NH2+]C(CO)CO)cc(=O)oc2c1 ZINC000408523649 389374214 /nfs/dbraw/zinc/37/42/14/389374214.db2.gz MCEAVPGXXKKGSE-UHFFFAOYSA-N 1 0 277.320 0.798 50 0 CCAARO CC[NH+](CC)CCNC(=O)c1nnc2nc(C)ccn21 ZINC000426387261 389664246 /nfs/dbraw/zinc/66/42/46/389664246.db2.gz KGBXMNBZVBQFLR-UHFFFAOYSA-N 1 0 276.344 0.504 50 0 CCAARO Cn1c(C[NH3+])nnc1SCCCn1cccn1 ZINC000426386844 389664302 /nfs/dbraw/zinc/66/43/02/389664302.db2.gz CVHFPEBGRRCEEB-UHFFFAOYSA-N 1 0 252.347 0.653 50 0 CCAARO C[N@H+](CCNC(=O)N1CC(O)C1)CCc1ccccc1 ZINC000426382813 389664535 /nfs/dbraw/zinc/66/45/35/389664535.db2.gz UCMRNBYCQJIQTB-UHFFFAOYSA-N 1 0 277.368 0.547 50 0 CCAARO CCNC(=O)[C@@H](C)Sc1nnc(C[NH2+]C)n1C ZINC000426387899 389664695 /nfs/dbraw/zinc/66/46/95/389664695.db2.gz QANSGCRLMZOCRU-SSDOTTSWSA-N 1 0 257.363 0.151 50 0 CCAARO Cc1ccc(C(=O)NC[C@@H]2COCC[N@H+](C)C2)c(=O)n1C ZINC000426488424 389669009 /nfs/dbraw/zinc/66/90/09/389669009.db2.gz VZFADMBVKYRZLK-LBPRGKRZSA-N 1 0 293.367 0.002 50 0 CCAARO C[NH2+]Cc1nnc(S[C@@H](C)C(=O)N(C)C)n1C ZINC000426501871 389669645 /nfs/dbraw/zinc/66/96/45/389669645.db2.gz OUJNAWDUSBCOBF-ZETCQYMHSA-N 1 0 257.363 0.103 50 0 CCAARO O=C(NCc1cccs1)NC[C@@]1(O)CCC[NH2+]C1 ZINC000426512282 389670695 /nfs/dbraw/zinc/67/06/95/389670695.db2.gz ORLCCHUMLWFQRJ-GFCCVEGCSA-N 1 0 269.370 0.662 50 0 CCAARO Cc1nc(CSc2nnc(CC[NH3+])n2C)cc(=O)[nH]1 ZINC000426635527 389675457 /nfs/dbraw/zinc/67/54/57/389675457.db2.gz SMYDFJIDVDLWGS-UHFFFAOYSA-N 1 0 280.357 0.413 50 0 CCAARO COC[C@H](C)OC[C@H](O)C[N@@H+]1CCC[C@@H]1C[C@H](C)O ZINC000225550946 285358838 /nfs/dbraw/zinc/35/88/38/285358838.db2.gz GMLWGPDNDMDSSC-IGQOVBAYSA-N 1 0 275.389 0.634 50 0 CCAARO C[C@@H]1C[C@H]([NH3+])CCN1C(=O)[C@H]1CC(=O)N(c2cn[nH]c2)C1 ZINC000521394655 390604611 /nfs/dbraw/zinc/60/46/11/390604611.db2.gz YSLSNWUYAIQALY-OUAUKWLOSA-N 1 0 291.355 0.101 50 0 CCAARO C[C@@H]1C[C@@H]([NH3+])CCN1C(=O)[C@H]1CC(=O)N(c2cn[nH]c2)C1 ZINC000521394656 390604767 /nfs/dbraw/zinc/60/47/67/390604767.db2.gz YSLSNWUYAIQALY-VWYCJHECSA-N 1 0 291.355 0.101 50 0 CCAARO Cc1noc(C)c1CC(=O)N1CC[C@@H]2C[NH2+]C[C@@H]2C1 ZINC000261658601 131160281 /nfs/dbraw/zinc/16/02/81/131160281.db2.gz YWQUVEDUHFWSHT-VXGBXAGGSA-N 1 0 263.341 0.902 50 0 CCAARO Cc1cnc(N)nc1N1CCC[C@](O)(C[NH+](C)C)C1 ZINC000091526661 135070947 /nfs/dbraw/zinc/07/09/47/135070947.db2.gz FCJIWOIDCSTYCM-ZDUSSCGKSA-N 1 0 265.361 0.260 50 0 CCAARO CC[C@@H]1CN(CCN2CCCC2=O)CC[N@@H+]1C[C@@H](C)O ZINC000072279771 287193919 /nfs/dbraw/zinc/19/39/19/287193919.db2.gz XPGQKDSZUIIXTE-ZIAGYGMSSA-N 1 0 283.416 0.386 50 0 CCAARO NC(=O)[C@@H]1CCC[N@H+](CC(=O)NCCc2cccs2)C1 ZINC000007447553 170286000 /nfs/dbraw/zinc/28/60/00/170286000.db2.gz AYCKKQXWOPUSQX-LLVKDONJSA-N 1 0 295.408 0.604 50 0 CCAARO Cc1ccc(CS(=O)(=O)NCC[NH+](C)C)cc1 ZINC000010111703 170397738 /nfs/dbraw/zinc/39/77/38/170397738.db2.gz OUHULLYHOOJWJK-UHFFFAOYSA-N 1 0 256.371 0.976 50 0 CCAARO Cc1ncsc1C(=O)NCCN1CC[NH+](C)CC1 ZINC000046744489 411641487 /nfs/dbraw/zinc/64/14/87/411641487.db2.gz NTQREAVNLRGFIG-UHFFFAOYSA-N 1 0 268.386 0.429 50 0 CCAARO COCCN1CCC[C@](O)(C[NH2+]C(C)(C)C)C1=O ZINC000012466943 170489417 /nfs/dbraw/zinc/48/94/17/170489417.db2.gz KUIXCJJCWFITCY-ZDUSSCGKSA-N 1 0 258.362 0.374 50 0 CCAARO [NH3+][C@@H]1CCN(S(=O)(=O)c2cc(F)c(F)cc2F)C1 ZINC000122727991 411708369 /nfs/dbraw/zinc/70/83/69/411708369.db2.gz UEOJSQMOQFRWEI-ZCFIWIBFSA-N 1 0 280.271 0.826 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+][C@@H](C)C(=O)N1CCOCC1 ZINC000047944473 411652966 /nfs/dbraw/zinc/65/29/66/411652966.db2.gz RWRDUVJIDOEWJO-NEPJUHHUSA-N 1 0 266.345 0.109 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)Nc2cn[nH]c2)C1 ZINC000048301244 411656603 /nfs/dbraw/zinc/65/66/03/411656603.db2.gz DFSZJCMMMBSMGK-LBPRGKRZSA-N 1 0 281.360 0.888 50 0 CCAARO Cc1n[nH]cc1CCCNC(=O)[C@H]1CCCC[NH2+]1 ZINC000050183084 411678216 /nfs/dbraw/zinc/67/82/16/411678216.db2.gz SLOFGRZUTPQKLP-GFCCVEGCSA-N 1 0 250.346 0.909 50 0 CCAARO Nc1ncc(C(=O)NCCC[N@@H+]2CCCC[C@H]2CO)s1 ZINC000584903916 411834366 /nfs/dbraw/zinc/83/43/66/411834366.db2.gz OPHNZDJYHRNNHD-JTQLQIEISA-N 1 0 298.412 0.692 50 0 CCAARO N[C@]12CCc3nonc3[C@@]1(O)CC(c1ccccc1)[N+]2=O ZINC000019324665 170774841 /nfs/dbraw/zinc/77/48/41/170774841.db2.gz JENTZDUNXHZRGI-KBPBESRZSA-N 1 0 286.291 0.262 50 0 CCAARO C[N@@H+]1CCN(Cc2ccc3c(c2)OCCO3)C[C@@H]1CCO ZINC000020201730 171066120 /nfs/dbraw/zinc/06/61/20/171066120.db2.gz FNOGQTVPGFMWIB-AWEZNQCLSA-N 1 0 292.379 0.956 50 0 CCAARO COCC[N@@H+]1CC[C@@H](C(=O)Nn2c(C)cc(C)cc2=O)C1 ZINC000020233152 171095143 /nfs/dbraw/zinc/09/51/43/171095143.db2.gz YBAPUUZKXLDGMZ-CYBMUJFWSA-N 1 0 293.367 0.504 50 0 CCAARO CC(=O)c1ccc(OC[C@H](O)CN2CC[NH+](C)CC2)cc1 ZINC000020347355 171154496 /nfs/dbraw/zinc/15/44/96/171154496.db2.gz TXSGYJHDWHOWSQ-OAHLLOKOSA-N 1 0 292.379 0.876 50 0 CCAARO COc1ccc(CCNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1OC ZINC000020433910 171199191 /nfs/dbraw/zinc/19/91/91/171199191.db2.gz MPWAULFJVFYTEV-NEPJUHHUSA-N 1 0 294.351 0.085 50 0 CCAARO CC[NH+](CC)CCNC(=O)C1CCN(C(C)=O)CC1 ZINC000020442986 171205811 /nfs/dbraw/zinc/20/58/11/171205811.db2.gz QLIOHWSPXGHRBC-UHFFFAOYSA-N 1 0 269.389 0.703 50 0 CCAARO CC[NH+]1CCN(CC(=O)NCCc2ccccc2)CC1 ZINC000020608802 171267409 /nfs/dbraw/zinc/26/74/09/171267409.db2.gz VYEOLWMRSQFXKR-UHFFFAOYSA-N 1 0 275.396 0.983 50 0 CCAARO C[NH2+]CCCNC(=O)c1nc2ccccc2c(=O)[nH]1 ZINC000020731263 171270897 /nfs/dbraw/zinc/27/08/97/171270897.db2.gz IDUGEQLHUMVGTA-UHFFFAOYSA-N 1 0 260.297 0.262 50 0 CCAARO Cn1cc(CCC(=O)N2CCO[C@H]3CC[N@H+](C)C[C@@H]32)cn1 ZINC000285658089 196357506 /nfs/dbraw/zinc/35/75/06/196357506.db2.gz GHYJHWLNQUOLNP-KBPBESRZSA-N 1 0 292.383 0.284 50 0 CCAARO CN(Cc1ccc(F)c(F)c1)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037805983 173747772 /nfs/dbraw/zinc/74/77/72/173747772.db2.gz AFEZPYLVJKXUQJ-SKDRFNHKSA-N 1 0 270.279 0.646 50 0 CCAARO CN(C)c1ccc(C(=O)NCC[NH+](C)C)cc1N ZINC000040292346 174221740 /nfs/dbraw/zinc/22/17/40/174221740.db2.gz IFUFULDIHCYUDG-UHFFFAOYSA-N 1 0 250.346 0.626 50 0 CCAARO O=C(NCC[NH+]1CCCC1)c1cnc(Cl)cn1 ZINC000040451263 174265723 /nfs/dbraw/zinc/26/57/23/174265723.db2.gz WAGRVYYIQAZFCU-UHFFFAOYSA-N 1 0 254.721 0.956 50 0 CCAARO Cc1nc2ccccc2n1CCNC(=O)[C@H]1C[NH2+]CCO1 ZINC000043800788 175107184 /nfs/dbraw/zinc/10/71/84/175107184.db2.gz CVNGXQQOUGDCMS-CQSZACIVSA-N 1 0 288.351 0.449 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)[C@@H](C)n1cncn1 ZINC000045180044 175324052 /nfs/dbraw/zinc/32/40/52/175324052.db2.gz BIKMOQOVCBNZLF-GHMZBOCLSA-N 1 0 251.334 0.440 50 0 CCAARO COc1ccc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)cc1 ZINC000045796047 175384070 /nfs/dbraw/zinc/38/40/70/175384070.db2.gz ZTJWQXCAWXBCRJ-SECBINFHSA-N 1 0 256.327 0.417 50 0 CCAARO CC[NH+](CC)CCNC(=O)C1CCN(C(=O)N(C)C)CC1 ZINC000045909957 175386121 /nfs/dbraw/zinc/38/61/21/175386121.db2.gz ZZQJJZUQZJIOGV-UHFFFAOYSA-N 1 0 298.431 0.838 50 0 CCAARO O=C(NCc1ccc(F)c(Cl)c1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000053156981 175543398 /nfs/dbraw/zinc/54/33/98/175543398.db2.gz WYEMWIMLVUTQGL-KWQFWETISA-N 1 0 272.707 0.818 50 0 CCAARO CC[C@@H](C)NC(=O)CC[NH2+]C[C@@H]1CNc2ccnn2C1 ZINC000058326306 175618278 /nfs/dbraw/zinc/61/82/78/175618278.db2.gz JYEHFJICKHPKDG-VXGBXAGGSA-N 1 0 279.388 0.819 50 0 CCAARO C[NH+](C)C[C@H]1CN(Cc2noc(C3CC3)n2)CCO1 ZINC000070039962 175868739 /nfs/dbraw/zinc/86/87/39/175868739.db2.gz PZDCTMPCTFTTCI-NSHDSACASA-N 1 0 266.345 0.709 50 0 CCAARO COc1ccccc1S(=O)(=O)N(C)[C@@H]1CC[NH2+]C1 ZINC000071310475 176117559 /nfs/dbraw/zinc/11/75/59/176117559.db2.gz XPZLOUYKAPDVGV-SNVBAGLBSA-N 1 0 270.354 0.678 50 0 CCAARO CNS(=O)(=O)c1ccc(CN2CC[C@@H](C[NH3+])C2)cc1 ZINC000071746764 176259063 /nfs/dbraw/zinc/25/90/63/176259063.db2.gz BRZQISBQRQIZPI-LBPRGKRZSA-N 1 0 283.397 0.375 50 0 CCAARO CCCNc1ncc(CN2CC[C@@H]([NH3+])[C@@H](OC)C2)cn1 ZINC000071748472 176259101 /nfs/dbraw/zinc/25/91/01/176259101.db2.gz QFYILHWSKIBNHL-OLZOCXBDSA-N 1 0 279.388 0.847 50 0 CCAARO Cc1occc1C[N@H+](C)CCCN1C(=O)CNC1=O ZINC000071824807 176272125 /nfs/dbraw/zinc/27/21/25/176272125.db2.gz QTFGVGJYKIVYRQ-UHFFFAOYSA-N 1 0 265.313 0.962 50 0 CCAARO C[N@@H+]1CC[C@@H](C(=O)N2CCC(Nc3cccnn3)CC2)C1 ZINC000071871685 176283335 /nfs/dbraw/zinc/28/33/35/176283335.db2.gz NYAHGRUJPQOFOO-GFCCVEGCSA-N 1 0 289.383 0.831 50 0 CCAARO O=C(CC[NH2+]CCn1cccn1)NC1CCCC1 ZINC000071879194 176287282 /nfs/dbraw/zinc/28/72/82/176287282.db2.gz OAYCUOUUPZBMMA-UHFFFAOYSA-N 1 0 250.346 0.922 50 0 CCAARO Cn1ncc2c1nc(C(C)(C)C)nc2N1CC([NH3+])C1 ZINC000072153835 176328290 /nfs/dbraw/zinc/32/82/90/176328290.db2.gz DRDJBACWSDMVGG-UHFFFAOYSA-N 1 0 260.345 0.808 50 0 CCAARO CN1CCO[C@@H](C[NH2+]C[C@H](O)COCc2ccccc2)C1 ZINC000072254043 176350616 /nfs/dbraw/zinc/35/06/16/176350616.db2.gz PWUJDPFYISYCON-HOTGVXAUSA-N 1 0 294.395 0.484 50 0 CCAARO Cc1cc(NC(=O)C[NH2+][C@H]2CCc3nc(C)nn3C2)no1 ZINC000072268053 176353442 /nfs/dbraw/zinc/35/34/42/176353442.db2.gz SUWVKCRXUYEFDP-JTQLQIEISA-N 1 0 290.327 0.426 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CCC(=O)NC2CCCC2)C[C@@H]1C ZINC000072279670 176357906 /nfs/dbraw/zinc/35/79/06/176357906.db2.gz MAXZMHOPYZPWFU-UONOGXRCSA-N 1 0 297.443 0.822 50 0 CCAARO Cn1nc2c(cc1=O)C[N@@H+](Cc1ccc(C(N)=O)cc1)CC2 ZINC000072302434 176365424 /nfs/dbraw/zinc/36/54/24/176365424.db2.gz KAUYBBVVESKCGM-UHFFFAOYSA-N 1 0 298.346 0.438 50 0 CCAARO CC(C)c1nccc(C(=O)N[C@@H]2CC[NH2+]C[C@H]2O)n1 ZINC000077408245 177264226 /nfs/dbraw/zinc/26/42/26/177264226.db2.gz ZMDUYLDKICLRCT-MWLCHTKSSA-N 1 0 264.329 0.053 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N2CC[NH2+]C[C@H]2C)C1 ZINC000226639196 287357699 /nfs/dbraw/zinc/35/76/99/287357699.db2.gz OORYSZQYRLEKRE-GHMZBOCLSA-N 1 0 261.391 0.257 50 0 CCAARO COCCNC(=O)NCC1(C(F)(F)F)CC[NH2+]CC1 ZINC000725264716 545884838 /nfs/dbraw/zinc/88/48/38/545884838.db2.gz MOTOWWBXRCASMR-UHFFFAOYSA-N 1 0 283.294 0.864 50 0 CCAARO CCC(=O)N1CC[C@H]([NH2+][C@@H](CC)C(N)=O)[C@H](CC)C1 ZINC000084736208 544492578 /nfs/dbraw/zinc/49/25/78/544492578.db2.gz XUZCYZWUDGZCRO-WOPDTQHZSA-N 1 0 269.389 0.877 50 0 CCAARO CC(C)[C@@H]([NH2+]Cc1ccc(CO)o1)C(=O)N1CCOCC1 ZINC000084053504 544489185 /nfs/dbraw/zinc/48/91/85/544489185.db2.gz CKIUHCVKABXRQI-CQSZACIVSA-N 1 0 296.367 0.745 50 0 CCAARO C[N@@H+]1CCC[C@@H]1CNC(=O)c1cc2c([nH]c1=O)CCC2 ZINC000083877945 544489359 /nfs/dbraw/zinc/48/93/59/544489359.db2.gz HUGLPHNABASXGQ-LLVKDONJSA-N 1 0 275.352 0.688 50 0 CCAARO O=C(C[N@@H+]1CCC[C@H](C(=O)NC2CC2)C1)N1CCCCC1 ZINC000084544086 544491307 /nfs/dbraw/zinc/49/13/07/544491307.db2.gz BLWJRTQPYUDYPB-ZDUSSCGKSA-N 1 0 293.411 0.990 50 0 CCAARO Cn1cccc1C(=O)N1C[C@H]([NH+](C)C)C[C@H]1CO ZINC000222925970 544824225 /nfs/dbraw/zinc/82/42/25/544824225.db2.gz FXLXTGDNHPLPJA-MNOVXSKESA-N 1 0 251.330 0.162 50 0 CCAARO C[N@H+](CCO)C[C@@H]1COCCN1C(=O)Cc1cccs1 ZINC000085470042 260204009 /nfs/dbraw/zinc/20/40/09/260204009.db2.gz GROWXJNNJVGBPH-GFCCVEGCSA-N 1 0 298.408 0.442 50 0 CCAARO COCc1cc(CN(C)C(=O)[C@@H]2CC23CC[NH2+]CC3)[nH]n1 ZINC000096150235 260563215 /nfs/dbraw/zinc/56/32/15/260563215.db2.gz AWMOHNXJDLHNQD-ZDUSSCGKSA-N 1 0 292.383 0.904 50 0 CCAARO C[NH2+]C[C@H](C)C(=O)N1Cc2ccccc2C[C@@H]1C(N)=O ZINC000150744398 273965993 /nfs/dbraw/zinc/96/59/93/273965993.db2.gz FOPWLHJTGAEFIU-GXFFZTMASA-N 1 0 275.352 0.281 50 0 CCAARO CC1(C(=O)N2CCC[C@@H](C[NH+]3CCOCC3)C2)COC1 ZINC000364688241 276097036 /nfs/dbraw/zinc/09/70/36/276097036.db2.gz XLUQIJJGSLJDEH-ZDUSSCGKSA-N 1 0 282.384 0.594 50 0 CCAARO CC[N@@H+]1CCCC[C@H]1C(=O)N1CCN(C(=O)OC)CC1 ZINC000078499323 276364597 /nfs/dbraw/zinc/36/45/97/276364597.db2.gz KBHXYPVHYAUWMM-LBPRGKRZSA-N 1 0 283.372 0.771 50 0 CCAARO C[NH+]1CCN(C(C)(C)CNC(=O)Nc2nncs2)CC1 ZINC000043129883 277101269 /nfs/dbraw/zinc/10/12/69/277101269.db2.gz SZSQAGIVLABUFT-UHFFFAOYSA-N 1 0 298.416 0.686 50 0 CCAARO COC(=O)[C@H](C)C[NH+]1CCN(c2ncccn2)CC1 ZINC000035133603 277380969 /nfs/dbraw/zinc/38/09/69/277380969.db2.gz UPBJYFCLFAUSGV-LLVKDONJSA-N 1 0 264.329 0.408 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CCCCN1C(=O)c1cc(C(N)=O)cn1C ZINC000122223443 278227241 /nfs/dbraw/zinc/22/72/41/278227241.db2.gz RGVQFWUDCFEBDF-ONGXEEELSA-N 1 0 278.356 0.466 50 0 CCAARO C[C@@H]1C(=O)NCCN1C(=O)C[C@H]([NH3+])c1ccccc1 ZINC000104136668 278434024 /nfs/dbraw/zinc/43/40/24/278434024.db2.gz DODBYKOKOIJMOJ-PWSUYJOCSA-N 1 0 261.325 0.423 50 0 CCAARO C[C@@H]1CN(C(=O)c2nnc3ccccc3c2O)C[C@@H](C)[NH2+]1 ZINC000153970978 288061098 /nfs/dbraw/zinc/06/10/98/288061098.db2.gz VLIHAGSRPKPCTO-NXEZZACHSA-N 1 0 286.335 0.746 50 0 CCAARO CCCS(=O)(=O)N(C)C[C@@H](O)C[NH+]1CCC(C)CC1 ZINC000095974700 278849548 /nfs/dbraw/zinc/84/95/48/278849548.db2.gz AVWGRXOVOHLGSC-CYBMUJFWSA-N 1 0 292.445 0.751 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)[C@H]2CCOc3ccccc32)CCO1 ZINC000111184192 279644229 /nfs/dbraw/zinc/64/42/29/279644229.db2.gz VCIBECYRKVTFEG-YPMHNXCESA-N 1 0 276.336 0.739 50 0 CCAARO CCS(=O)(=O)NCCC[N@@H+]1CC[C@H](C)C[C@H]1[C@H](C)O ZINC000241897189 280020531 /nfs/dbraw/zinc/02/05/31/280020531.db2.gz TWKLKBIKAQKUEI-AVGNSLFASA-N 1 0 292.445 0.797 50 0 CCAARO CC[C@H]1CN(CCN2CCCC2=O)CC[N@@H+]1C[C@@H](C)O ZINC000072279772 288287845 /nfs/dbraw/zinc/28/78/45/288287845.db2.gz XPGQKDSZUIIXTE-KGLIPLIRSA-N 1 0 283.416 0.386 50 0 CCAARO C[C@H](C(=O)N1CCC[C@H](C(N)=O)C1)[NH+]1CCCCCC1 ZINC000025408362 289276628 /nfs/dbraw/zinc/27/66/28/289276628.db2.gz GCZKGUYTRVPUHI-OLZOCXBDSA-N 1 0 281.400 0.975 50 0 CCAARO Nc1ccc2c(c1)C[N@@H+](CCN1CCOCC1)CC2 ZINC000032112012 295359929 /nfs/dbraw/zinc/35/99/29/295359929.db2.gz XZQZNGFCJJRICL-UHFFFAOYSA-N 1 0 261.369 0.959 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)NCC[C@@H]2CCCOC2)CC1 ZINC000534574416 328309452 /nfs/dbraw/zinc/30/94/52/328309452.db2.gz FJPIBNWYYWDLBH-AWEZNQCLSA-N 1 0 283.416 0.557 50 0 CCAARO COc1coc(CN2C[C@H]3CC[C@@H](C2)[C@@H]3[NH3+])cc1=O ZINC000534578289 328310883 /nfs/dbraw/zinc/31/08/83/328310883.db2.gz BRVNKHWWKPSHEC-WDAIWFPHSA-N 1 0 264.325 0.818 50 0 CCAARO O=C(c1ccco1)N1CCN(C(=O)[C@H]2C=CC[NH2+]2)CC1 ZINC000534585457 328314967 /nfs/dbraw/zinc/31/49/67/328314967.db2.gz TVDOXCNRZFPZES-LLVKDONJSA-N 1 0 275.308 0.092 50 0 CCAARO C[NH+]1CCC(OCCCNC(=O)C2(C)COC2)CC1 ZINC000534636981 328334117 /nfs/dbraw/zinc/33/41/17/328334117.db2.gz BTMKHGOUVBHRFP-UHFFFAOYSA-N 1 0 270.373 0.640 50 0 CCAARO CCn1nc(C)cc1S(=O)(=O)N1CC[C@H]([NH3+])C[C@H]1C ZINC000534637694 328334340 /nfs/dbraw/zinc/33/43/40/328334340.db2.gz KWKXUVDJVHHTJC-MNOVXSKESA-N 1 0 286.401 0.712 50 0 CCAARO C[NH2+]CC1CCN(C(=O)c2cn(C)c(C)cc2=O)CC1 ZINC000534637795 328334517 /nfs/dbraw/zinc/33/45/17/328334517.db2.gz MEFRNRQURAXMDT-UHFFFAOYSA-N 1 0 277.368 0.765 50 0 CCAARO CN(CC(=O)NCC1(CO)CCCC1)C1CC[NH2+]CC1 ZINC000534652332 328337877 /nfs/dbraw/zinc/33/78/77/328337877.db2.gz ZZVYDWBCOXQCIX-UHFFFAOYSA-N 1 0 283.416 0.339 50 0 CCAARO O=C(NCCCN1CCOCC1)[C@H]1CCC[NH2+]CC1 ZINC000534666891 328345705 /nfs/dbraw/zinc/34/57/05/328345705.db2.gz LYOWWSMPUXFVTP-ZDUSSCGKSA-N 1 0 269.389 0.215 50 0 CCAARO COc1ccc(OC)c(NC(=O)N[C@@H]2C[NH2+]C[C@H]2O)c1 ZINC000534667096 328345971 /nfs/dbraw/zinc/34/59/71/328345971.db2.gz TXMRNLAUXNVCMY-GHMZBOCLSA-N 1 0 281.312 0.158 50 0 CCAARO CN1CCO[C@H](CNC(=O)c2cccc3c2CCC3=O)C1 ZINC000534668897 328346468 /nfs/dbraw/zinc/34/64/68/328346468.db2.gz LFSYFAOIHJGLIS-LLVKDONJSA-N 1 0 288.347 0.876 50 0 CCAARO CN(C)C(=O)NCC(=O)NC[C@@H]1CC[N@@H+](C2CCCC2)C1 ZINC000534663938 328351383 /nfs/dbraw/zinc/35/13/83/328351383.db2.gz HBWXQGQOMXSFIF-LBPRGKRZSA-N 1 0 296.415 0.638 50 0 CCAARO Cc1nc(N(C)C)nc(Sc2nnc(C[NH3+])n2C)c1C ZINC000534676750 328352007 /nfs/dbraw/zinc/35/20/07/328352007.db2.gz QQCWRLNSEZWJRO-UHFFFAOYSA-N 1 0 293.400 0.898 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CCC([C@@H](O)C(F)(F)F)CC1 ZINC000195554389 336056180 /nfs/dbraw/zinc/05/61/80/336056180.db2.gz AGQLRGJTNKELIU-VHSXEESVSA-N 1 0 280.290 0.900 50 0 CCAARO C[C@@H](CO)NC(=O)NCC1(C[NH+](C)C)CCCC1 ZINC000096502975 534130996 /nfs/dbraw/zinc/13/09/96/534130996.db2.gz YBXQCBCRLIVIAW-NSHDSACASA-N 1 0 257.378 0.788 50 0 CCAARO CC(C)NC(=O)[C@@H]1C[C@H]([NH3+])CN1Cc1cccnc1N ZINC000067982633 519714830 /nfs/dbraw/zinc/71/48/30/519714830.db2.gz UGWIXGONCVZDHF-RYUDHWBXSA-N 1 0 277.372 0.090 50 0 CCAARO CCC[N@@H+]1CC[C@H](NC(=O)c2cnc(N)s2)C1 ZINC000584885629 545102445 /nfs/dbraw/zinc/10/24/45/545102445.db2.gz KYXUKGFZYFBWLB-QMMMGPOBSA-N 1 0 254.359 0.939 50 0 CCAARO CC[N@@H+]1CCCC[C@H]1CNc1nccnc1C(N)=O ZINC000585092841 545102604 /nfs/dbraw/zinc/10/26/04/545102604.db2.gz PYHJWTJGCNQPFE-JTQLQIEISA-N 1 0 263.345 0.862 50 0 CCAARO CS(=O)(=O)Cc1noc(C[C@H]([NH3+])c2ccccc2)n1 ZINC000052788412 525147736 /nfs/dbraw/zinc/14/77/36/525147736.db2.gz NYJADZYSJNPYSF-JTQLQIEISA-N 1 0 281.337 0.857 50 0 CCAARO CC[NH2+][C@H](C)CNC(=O)N[C@@H]1C[C@H]2CCCCN2C1=O ZINC000418283395 528415139 /nfs/dbraw/zinc/41/51/39/528415139.db2.gz ROGDPSPZWQIUHX-IJLUTSLNSA-N 1 0 282.388 0.437 50 0 CCAARO CN1CC2(CC[NH+](CCCn3cccn3)CC2)OCC1=O ZINC000670442328 545235310 /nfs/dbraw/zinc/23/53/10/545235310.db2.gz STMUGCNTFVWMRX-UHFFFAOYSA-N 1 0 292.383 0.596 50 0 CCAARO CN(C)C(=O)[C@H]1CN(CC(C)(C)C[NH+]2CCCC2)CCO1 ZINC000670448996 545235818 /nfs/dbraw/zinc/23/58/18/545235818.db2.gz QPGBYHNXMUZUEG-CQSZACIVSA-N 1 0 297.443 0.897 50 0 CCAARO CC(=O)N1CC[N@H+](CC2(C)CCOCC2)C[C@H](O)C1 ZINC000670462992 545236651 /nfs/dbraw/zinc/23/66/51/545236651.db2.gz VAEHHUGELBWSGZ-ZDUSSCGKSA-N 1 0 270.373 0.328 50 0 CCAARO CCOC(=O)N1CCC([NH2+]CCc2noc(CO)n2)CC1 ZINC000670462259 545236826 /nfs/dbraw/zinc/23/68/26/545236826.db2.gz BBFBJEPKKITBRQ-UHFFFAOYSA-N 1 0 298.343 0.315 50 0 CCAARO Cc1nnc(CN2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)s1 ZINC000670467476 545236933 /nfs/dbraw/zinc/23/69/33/545236933.db2.gz YBKQFNMBYMOCMT-QWRGUYRKSA-N 1 0 268.386 0.487 50 0 CCAARO COCCn1cnnc1CNC(=O)[C@H]1CCCCC[N@@H+]1C ZINC000670469944 545237160 /nfs/dbraw/zinc/23/71/60/545237160.db2.gz JHWXPBZDWXJKHZ-GFCCVEGCSA-N 1 0 295.387 0.415 50 0 CCAARO CCNC(=O)N1CCC(NC(=O)[C@H]2CCCC[N@@H+]2C)CC1 ZINC000670472532 545237254 /nfs/dbraw/zinc/23/72/54/545237254.db2.gz DVKUTLNAJLOSIT-CYBMUJFWSA-N 1 0 296.415 0.781 50 0 CCAARO CCNC(=O)N1CCC([NH2+][C@H]2CCNC(=O)CC2)CC1 ZINC000670472623 545237368 /nfs/dbraw/zinc/23/73/68/545237368.db2.gz JOPXDQMWTPDAOV-LLVKDONJSA-N 1 0 282.388 0.439 50 0 CCAARO CCCc1nc(C)c(CNC(=O)[C@@H]([NH3+])CO)s1 ZINC000220021655 528729503 /nfs/dbraw/zinc/72/95/03/528729503.db2.gz MFMKEUOODDHXMB-QMMMGPOBSA-N 1 0 257.359 0.340 50 0 CCAARO CC(C)(C[NH+]1CCCCCC1)NC(=O)[C@@H]1CNC(=O)C1 ZINC000952969145 614089505 /nfs/dbraw/zinc/08/95/05/614089505.db2.gz HUVQKYBQHNJBQR-LBPRGKRZSA-N 1 0 281.400 0.893 50 0 CCAARO CCSCCn1ncc(N2CC[C@@H](C[NH3+])C2)cc1=O ZINC000023398134 623437153 /nfs/dbraw/zinc/43/71/53/623437153.db2.gz QZRYFPWLSMINFZ-NSHDSACASA-N 1 0 282.413 0.781 50 0 CCAARO Cc1ocnc1C(=O)NCC1(C[NH+]2CCN(C)CC2)CC1 ZINC000299788469 625663495 /nfs/dbraw/zinc/66/34/95/625663495.db2.gz SRBHFRYUBQECPO-UHFFFAOYSA-N 1 0 292.383 0.740 50 0 CCAARO Cc1cc(OC(F)F)c(C(=O)NC[C@@H](O)C[NH3+])s1 ZINC000888096723 631290388 /nfs/dbraw/zinc/29/03/88/631290388.db2.gz ODVCEWUFXRGYQU-LURJTMIESA-N 1 0 280.296 0.707 50 0 CCAARO Cc1n[nH]c(C)c1CNC(=O)C[C@H]1CN(C)CC[N@@H+]1C ZINC000299788019 632875774 /nfs/dbraw/zinc/87/57/74/632875774.db2.gz QUKSGTZWZQQSKF-LBPRGKRZSA-N 1 0 279.388 0.279 50 0 CCAARO C[C@H](c1ccon1)N(C)C(=O)[C@@H]1CCC[N@H+](CC(N)=O)C1 ZINC000952964285 649613343 /nfs/dbraw/zinc/61/33/43/649613343.db2.gz PDCJEIQGSZOQMR-GHMZBOCLSA-N 1 0 294.355 0.391 50 0 CCAARO Nc1ncc(/C=C/C(=O)N2CCC[N@@H+]3CCC[C@H]3C2)cn1 ZINC000952983777 649614722 /nfs/dbraw/zinc/61/47/22/649614722.db2.gz RINQJMZLIDVERR-IHVVCDCBSA-N 1 0 287.367 0.769 50 0 CCAARO CCCc1nnc(N2CC[C@](O)(C[NH+](C)C)C2)o1 ZINC000095358911 649756020 /nfs/dbraw/zinc/75/60/20/649756020.db2.gz QATGZFWOIHAKSL-LBPRGKRZSA-N 1 0 254.334 0.525 50 0 CCAARO c1nnnn1CCCN1CCC([NH+]2CCCC2)CC1 ZINC000243902104 800843928 /nfs/dbraw/zinc/84/39/28/800843928.db2.gz BGBWRUKGYMPLJF-UHFFFAOYSA-N 1 0 264.377 0.623 50 0 CCAARO CCN(CC[NH+](C)C)C(=O)[C@@H](C)Cn1cncn1 ZINC000823038902 821504278 /nfs/dbraw/zinc/50/42/78/821504278.db2.gz VCEDPYGVHUKNGU-NSHDSACASA-N 1 0 253.350 0.324 50 0 CCAARO COCCn1cncc1CNS(=O)(=O)c1cccnc1 ZINC000824466590 821632711 /nfs/dbraw/zinc/63/27/11/821632711.db2.gz WNOXGCYDUDZPGN-UHFFFAOYSA-N 1 0 296.352 0.403 50 0 CCAARO CC(C)(CN1CCOCC1)[NH2+][C@@H]1CCNC(=O)CC1 ZINC000828305652 821757580 /nfs/dbraw/zinc/75/75/80/821757580.db2.gz QQIWAUJWTKRCNN-LBPRGKRZSA-N 1 0 269.389 0.356 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@H]1CO)c1cncc(O)c1 ZINC000828710808 821811575 /nfs/dbraw/zinc/81/15/75/821811575.db2.gz HTOIDEKKRWLMPZ-LBPRGKRZSA-N 1 0 279.340 0.364 50 0 CCAARO OC[C@H]1CCC[N@H+](CCNc2ccncc2F)C1 ZINC000828711231 821813741 /nfs/dbraw/zinc/81/37/41/821813741.db2.gz SZWJNHZGAXMAMH-NSHDSACASA-N 1 0 253.321 0.759 50 0 CCAARO C[N@H+](CCO)CCNC(=O)N1CC(c2ccccn2)C1 ZINC000828760159 821831387 /nfs/dbraw/zinc/83/13/87/821831387.db2.gz STNKLCPCMWEZNI-UHFFFAOYSA-N 1 0 278.356 0.115 50 0 CCAARO COC(=O)c1ccc(CN2CC[NH2+]CCC2=O)cc1 ZINC000204034824 837198559 /nfs/dbraw/zinc/19/85/59/837198559.db2.gz NZICKHMZVYRJPR-UHFFFAOYSA-N 1 0 262.309 0.795 50 0 CCAARO C[N@H+](CCCO)C[C@]1(O)CCN(C(=O)OC(C)(C)C)C1 ZINC000585090660 839594933 /nfs/dbraw/zinc/59/49/33/839594933.db2.gz LCELWRZGVHUOPZ-CQSZACIVSA-N 1 0 288.388 0.673 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)c2n[nH]c(=O)c3ccccc32)C1 ZINC000045949091 840946249 /nfs/dbraw/zinc/94/62/49/840946249.db2.gz BZKYBMSTDKQPOH-QMMMGPOBSA-N 1 0 258.281 0.096 50 0 CCAARO CC[C@@H]1C=CCN1C(=O)CN1CCC[N@H+](C)CC1 ZINC000952866700 841590534 /nfs/dbraw/zinc/59/05/34/841590534.db2.gz DRSAFBPZPRPGNG-CYBMUJFWSA-N 1 0 251.374 0.801 50 0 CCAARO [NH3+][C@@H]1[C@@H]2CC[C@H]1CN(CC[C@@H]1CCS(=O)(=O)C1)C2 ZINC000885939047 848415191 /nfs/dbraw/zinc/41/51/91/848415191.db2.gz OUTHWYXWXKTEEG-FVCCEPFGSA-N 1 0 272.414 0.480 50 0 CCAARO Nc1cc(C(=O)NCc2cc3n(n2)CCC[NH2+]C3)ccn1 ZINC000082166345 177926190 /nfs/dbraw/zinc/92/61/90/177926190.db2.gz NZAGRRSSXIWIPH-UHFFFAOYSA-N 1 0 286.339 0.284 50 0 CCAARO O=c1c2sccc2ncn1C[C@H](O)C1CC[NH2+]CC1 ZINC000408525465 230406358 /nfs/dbraw/zinc/40/63/58/230406358.db2.gz ZPEAVQVBUQGBMN-NSHDSACASA-N 1 0 279.365 0.819 50 0 CCAARO O=C(Cn1nccc1[C@H]1CCC[NH2+]C1)NC1CCOCC1 ZINC000426386896 230416646 /nfs/dbraw/zinc/41/66/46/230416646.db2.gz MBAONCJQUWFZOO-LBPRGKRZSA-N 1 0 292.383 0.645 50 0 CCAARO CC(C)[C@H]([NH2+]C1CCOCC1)C(=O)N[C@@H](C)CO ZINC000095945511 185037891 /nfs/dbraw/zinc/03/78/91/185037891.db2.gz XKMGOQCATDNVSO-JQWIXIFHSA-N 1 0 258.362 0.277 50 0 CCAARO OC[C@@H]([NH2+]CC1(O)CCOCC1)c1ccccc1 ZINC000095996870 185061095 /nfs/dbraw/zinc/06/10/95/185061095.db2.gz ALIIUQZHZFVEPB-CYBMUJFWSA-N 1 0 251.326 0.851 50 0 CCAARO CC(C)OCCS(=O)(=O)NC1(C[NH3+])CCCC1 ZINC000093664672 349549588 /nfs/dbraw/zinc/54/95/88/349549588.db2.gz MWFZODYKITZXRA-UHFFFAOYSA-N 1 0 264.391 0.602 50 0 CCAARO C[C@@H](CNc1nnc(C2CC2)o1)N1CC[NH+](C)CC1 ZINC000095379102 349604864 /nfs/dbraw/zinc/60/48/64/349604864.db2.gz LIVRIAGEQAXRBC-JTQLQIEISA-N 1 0 265.361 0.995 50 0 CCAARO O=C(NC[C@H](O)c1ccccc1F)[C@@H]1CCC[NH2+]1 ZINC000095097965 349590975 /nfs/dbraw/zinc/59/09/75/349590975.db2.gz ZJIJKWACGDUVJU-RYUDHWBXSA-N 1 0 252.289 0.727 50 0 CCAARO CC(C)C[C@](C)(C[NH3+])NS(=O)(=O)c1cn(C)cn1 ZINC000095431218 349610324 /nfs/dbraw/zinc/61/03/24/349610324.db2.gz FEWKPFPNDSRKFC-LLVKDONJSA-N 1 0 274.390 0.462 50 0 CCAARO C[C@H](CNc1nnc(C2CC2)o1)N1CC[NH+](C)CC1 ZINC000095379103 349605345 /nfs/dbraw/zinc/60/53/45/349605345.db2.gz LIVRIAGEQAXRBC-SNVBAGLBSA-N 1 0 265.361 0.995 50 0 CCAARO COC[C@H]([NH2+]CC(=O)N1C[C@@H](C)O[C@@H](C)C1)C1CC1 ZINC000097049009 349625231 /nfs/dbraw/zinc/62/52/31/349625231.db2.gz VVRNLCDGEQVBQL-LOWVWBTDSA-N 1 0 270.373 0.637 50 0 CCAARO Cc1nn(CCO)c(C)c1C[NH2+][C@@H]1CCCCNC1=O ZINC000097159922 349630909 /nfs/dbraw/zinc/63/09/09/349630909.db2.gz QTVHQEFVNQEXFZ-CYBMUJFWSA-N 1 0 280.372 0.251 50 0 CCAARO O=C1CNC(=O)N1CCC[NH+]1CCC(c2cn[nH]c2)CC1 ZINC000097202841 349633735 /nfs/dbraw/zinc/63/37/35/349633735.db2.gz BRXOICUJCFSCSP-UHFFFAOYSA-N 1 0 291.355 0.531 50 0 CCAARO O=C(CCc1ccc2c(c1)OCO2)N1CC[NH2+]C[C@@H](O)C1 ZINC000097272390 349636524 /nfs/dbraw/zinc/63/65/24/349636524.db2.gz LVXUAOPEPSRKSG-GFCCVEGCSA-N 1 0 292.335 0.141 50 0 CCAARO O=C(C1CCOCC1)N1CCC2(CC[NH2+]C[C@H]2CO)CC1 ZINC000097307818 349638207 /nfs/dbraw/zinc/63/82/07/349638207.db2.gz GEJVYPUZHZTDDA-AWEZNQCLSA-N 1 0 296.411 0.624 50 0 CCAARO Cn1cc(Cl)c(C(=O)N2C[C@@H]3CCC[NH2+][C@@H]3C2)n1 ZINC000097675237 349645600 /nfs/dbraw/zinc/64/56/00/349645600.db2.gz JOZUMDZQRDVGHM-WCBMZHEXSA-N 1 0 268.748 0.898 50 0 CCAARO CCc1cc(C(=O)NCC[NH+]2CCCC2)cc(=O)[nH]1 ZINC000097711670 349646714 /nfs/dbraw/zinc/64/67/14/349646714.db2.gz QGYNIGUJJPSSOZ-UHFFFAOYSA-N 1 0 263.341 0.763 50 0 CCAARO CSc1ncc(CN2CC[N@H+](C)[C@H](CCO)C2)cn1 ZINC000104396571 349716865 /nfs/dbraw/zinc/71/68/65/349716865.db2.gz NGHCAAUQVAOAOP-GFCCVEGCSA-N 1 0 282.413 0.697 50 0 CCAARO COc1ccnc(N2CC[N@H+](C[C@H](C)O)[C@H](C)C2)n1 ZINC000106839980 349733314 /nfs/dbraw/zinc/73/33/14/349733314.db2.gz DPWMXEARYIONOI-MNOVXSKESA-N 1 0 266.345 0.377 50 0 CCAARO O=C1N(CC2CC2)CC[NH2+]C12CCC1(CC2)OCCO1 ZINC000601013354 362129055 /nfs/dbraw/zinc/12/90/55/362129055.db2.gz SDMMQQYHQYUFEJ-UHFFFAOYSA-N 1 0 280.368 0.884 50 0 CCAARO Cc1nn(C)cc1C[N@@H+]1CC[C@H]2OCc3cnnn3[C@H]2C1 ZINC000299764715 282295821 /nfs/dbraw/zinc/29/58/21/282295821.db2.gz CRVOLRAUBBIOFS-UONOGXRCSA-N 1 0 288.355 0.666 50 0 CCAARO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1cnccc1N ZINC000128138345 187353899 /nfs/dbraw/zinc/35/38/99/187353899.db2.gz KUDNTFRVEMTLIV-WDEREUQCSA-N 1 0 260.341 0.973 50 0 CCAARO O[C@@]1(CN2CCN(c3cccnc3)CC2)CCC[NH2+]C1 ZINC000072474028 136481917 /nfs/dbraw/zinc/48/19/17/136481917.db2.gz LCIOSNBVAOMMGM-HNNXBMFYSA-N 1 0 276.384 0.318 50 0 CCAARO CCc1ccc(OC[C@H](O)C[NH+](CCO)CCO)cc1 ZINC000002941470 347975290 /nfs/dbraw/zinc/97/52/90/347975290.db2.gz JHJYUQKICKVURJ-CQSZACIVSA-N 1 0 283.368 0.275 50 0 CCAARO O=C(CSC1=[NH+][C@H]2CCCC[C@@H]2N1)N1CCOCC1 ZINC000000314045 347944283 /nfs/dbraw/zinc/94/42/83/347944283.db2.gz YKWHALHXTMWCPC-QWRGUYRKSA-N 1 0 283.397 0.849 50 0 CCAARO O=C(Cn1nnc2ccccc21)NCC[NH+]1CCCC1 ZINC000000383118 347945906 /nfs/dbraw/zinc/94/59/06/347945906.db2.gz XZHZIRYPIAJOQV-UHFFFAOYSA-N 1 0 273.340 0.643 50 0 CCAARO COc1ccccc1C[NH2+]CCNC(=O)c1nonc1N ZINC000004488609 347995632 /nfs/dbraw/zinc/99/56/32/347995632.db2.gz MTRNZSDOFKGYKE-UHFFFAOYSA-N 1 0 291.311 0.180 50 0 CCAARO C[NH+](C)CCCNC(=O)Cc1n[nH]c(=O)c2ccccc12 ZINC000013625098 348028455 /nfs/dbraw/zinc/02/84/55/348028455.db2.gz BPBWGSXFBLDNRH-UHFFFAOYSA-N 1 0 288.351 0.534 50 0 CCAARO C[NH+](C)CCCNC(=O)c1n[nH]c(=O)c2ccccc21 ZINC000003362471 347982304 /nfs/dbraw/zinc/98/23/04/347982304.db2.gz JINXMVZXIQMTDO-UHFFFAOYSA-N 1 0 274.324 0.605 50 0 CCAARO C[NH+]1CCN(C[C@@H](O)COc2ccc3c(c2)OCO3)CC1 ZINC000019790682 348070115 /nfs/dbraw/zinc/07/01/15/348070115.db2.gz YPORIHHIIUWXLW-GFCCVEGCSA-N 1 0 294.351 0.402 50 0 CCAARO COc1ccc(CC[NH2+][C@@H]2CC(=O)N(C)C2=O)cc1OC ZINC000019881045 348072829 /nfs/dbraw/zinc/07/28/29/348072829.db2.gz DMPHMEINIASPIX-LLVKDONJSA-N 1 0 292.335 0.593 50 0 CCAARO COCCOC[C@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000019878555 348073392 /nfs/dbraw/zinc/07/33/92/348073392.db2.gz SOZFPFXJULOGEF-MRXNPFEDSA-N 1 0 294.395 0.833 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CCN(c2nccs2)CC1 ZINC000019408346 348061314 /nfs/dbraw/zinc/06/13/14/348061314.db2.gz WCQJTNNTCAJNEC-JTQLQIEISA-N 1 0 266.370 0.544 50 0 CCAARO O=C(CC[NH+]1CCN(c2ncccn2)CC1)NC1CC1 ZINC000026898140 348095768 /nfs/dbraw/zinc/09/57/68/348095768.db2.gz PPHFPZUXWJUKNI-UHFFFAOYSA-N 1 0 275.356 0.267 50 0 CCAARO [NH3+][C@H](CN1CCCC1)[C@H](O)c1ccc2c(c1)OCCO2 ZINC000034498509 348150485 /nfs/dbraw/zinc/15/04/85/348150485.db2.gz MPRDYMIZJFVAAH-IUODEOHRSA-N 1 0 278.352 0.914 50 0 CCAARO CC(C)(C)[N@@H+]1CC[C@@H](CNC(=O)c2c[nH]c(=O)[nH]c2=O)C1 ZINC000253537036 352537345 /nfs/dbraw/zinc/53/73/45/352537345.db2.gz UZTKUSANVYDBIL-VIFPVBQESA-N 1 0 294.355 0.738 50 0 CCAARO Cn1cc(S(=O)(=O)NC[C@@H]([NH3+])c2ccccc2)cn1 ZINC000036297637 348165123 /nfs/dbraw/zinc/16/51/23/348165123.db2.gz CGDLFMANIUUMNX-GFCCVEGCSA-N 1 0 280.353 0.398 50 0 CCAARO CN(Cc1nc2ccccc2s1)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037801681 348206275 /nfs/dbraw/zinc/20/62/75/348206275.db2.gz KWDNPVCXOLJYTO-ONGXEEELSA-N 1 0 291.376 0.978 50 0 CCAARO Cc1ccccc1OCCN(C)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037802516 348206298 /nfs/dbraw/zinc/20/62/98/348206298.db2.gz JQWHYTVYLKGOFU-QWHCGFSZSA-N 1 0 278.352 0.555 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)C1 ZINC000037815238 348209122 /nfs/dbraw/zinc/20/91/22/348209122.db2.gz PCCWEWWHAPEJFF-CABCVRRESA-N 1 0 289.379 0.684 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)[C@H]([NH3+])Cc2ccccc2)C1 ZINC000037815236 348209509 /nfs/dbraw/zinc/20/95/09/348209509.db2.gz PCCWEWWHAPEJFF-HUUCEWRRSA-N 1 0 289.379 0.684 50 0 CCAARO CC(C)[C@@H]([NH3+])C(=O)N(C)Cc1nnc2n1CCC2 ZINC000037818499 348209932 /nfs/dbraw/zinc/20/99/32/348209932.db2.gz JBWPHGXNSYDZKO-LLVKDONJSA-N 1 0 251.334 0.166 50 0 CCAARO O=C(NCc1nc2ccccc2s1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040810041 348242861 /nfs/dbraw/zinc/24/28/61/348242861.db2.gz WZUNPAVSYDHTSI-WCBMZHEXSA-N 1 0 277.349 0.635 50 0 CCAARO COC(=O)/C(C(N)=O)=C(/C=C/[NH+](C)C)c1ccncc1 ZINC000072406669 290849547 /nfs/dbraw/zinc/84/95/47/290849547.db2.gz AQWBRKGEGIRPRG-SUNUYMGGSA-N 1 0 275.308 0.569 50 0 CCAARO [NH3+]C[C@H]1CN(S(=O)(=O)c2ccc3c(c2)CCC3)CCO1 ZINC000041161964 348249462 /nfs/dbraw/zinc/24/94/62/348249462.db2.gz HYEOHGZFUDTPRD-ZDUSSCGKSA-N 1 0 296.392 0.524 50 0 CCAARO COc1ccccc1S(=O)(=O)N[C@@H]1CCC[NH2+]C1 ZINC000039325686 348228917 /nfs/dbraw/zinc/22/89/17/348228917.db2.gz JVFXBFXBYGEELT-SNVBAGLBSA-N 1 0 270.354 0.726 50 0 CCAARO O=C(NCc1ccc(Br)cc1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000042240148 348270430 /nfs/dbraw/zinc/27/04/30/348270430.db2.gz WOSQIJYMIZZWNX-QWRGUYRKSA-N 1 0 299.168 0.788 50 0 CCAARO CNC(=O)c1ccc(S(=O)(=O)N2CC[C@@H](C[NH3+])C2)cc1 ZINC000050246814 348472017 /nfs/dbraw/zinc/47/20/17/348472017.db2.gz UAQSIIBZSRHUKD-JTQLQIEISA-N 1 0 297.380 0.016 50 0 CCAARO Cc1ccc(S(=O)(=O)NC[C@H]2CCC[NH2+]2)cc1C(N)=O ZINC000053254707 348523741 /nfs/dbraw/zinc/52/37/41/348523741.db2.gz GWWJMMDUTVSAGF-SNVBAGLBSA-N 1 0 297.380 0.124 50 0 CCAARO C[C@@H](C(=O)NCC[N@@H+]1CCC[C@@H](C)C1)n1cncn1 ZINC000060524437 348646035 /nfs/dbraw/zinc/64/60/35/348646035.db2.gz XPHIHSRGOBNVIZ-NEPJUHHUSA-N 1 0 265.361 0.687 50 0 CCAARO C[C@@H](Cc1cccnc1)Nc1nc2c(c(=O)[nH]1)CC[NH2+]CC2 ZINC000063848833 348694645 /nfs/dbraw/zinc/69/46/45/348694645.db2.gz XKSNGULMBWWPMJ-NSHDSACASA-N 1 0 299.378 0.896 50 0 CCAARO COCC[N@@H+]1CC[C@@H](C(=O)NCc2ccccn2)C1 ZINC000065370784 348711991 /nfs/dbraw/zinc/71/19/91/348711991.db2.gz QYTKOTSFOQYSMC-GFCCVEGCSA-N 1 0 263.341 0.666 50 0 CCAARO O=C1N(CCc2ccccc2)CCC[C@@]1(O)C[NH2+]CCO ZINC000067446892 348774942 /nfs/dbraw/zinc/77/49/42/348774942.db2.gz SIWDZUZESULCAT-MRXNPFEDSA-N 1 0 292.379 0.165 50 0 CCAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1ccccc1NC ZINC000067446707 348775004 /nfs/dbraw/zinc/77/50/04/348775004.db2.gz RWPHFQLQSQKKPG-GWCFXTLKSA-N 1 0 290.367 0.406 50 0 CCAARO [NH3+][C@H]1CN[C@H](C(=O)N2CCc3c4ccccc4[nH]c3C2)C1 ZINC000067821715 348786098 /nfs/dbraw/zinc/78/60/98/348786098.db2.gz KWVXGDQMJGXDJJ-YGRLFVJLSA-N 1 0 284.363 0.742 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)C[C@@H](C)c1ccccc1 ZINC000067935066 348791080 /nfs/dbraw/zinc/79/10/80/348791080.db2.gz YOCHAOOKESJILG-BNOWGMLFSA-N 1 0 289.379 0.854 50 0 CCAARO Cc1cnn([C@H](C)[C@@H](C)[NH2+][C@@H](C)C(=O)N2CCOCC2)c1 ZINC000069489287 348847763 /nfs/dbraw/zinc/84/77/63/348847763.db2.gz DMWLJFGBDHAPBA-HZSPNIEDSA-N 1 0 294.399 0.978 50 0 CCAARO O=C(C[NH+]1CCCC1)N1CCN(C[C@H]2CCCCO2)CC1 ZINC000069586550 348853061 /nfs/dbraw/zinc/85/30/61/348853061.db2.gz DXWOKFDPDHVXGW-OAHLLOKOSA-N 1 0 295.427 0.796 50 0 CCAARO OCC[N@@H+]1CCCN(c2nccc(C(F)(F)F)n2)CC1 ZINC000069587282 348853074 /nfs/dbraw/zinc/85/30/74/348853074.db2.gz FAFINURNENHFTJ-UHFFFAOYSA-N 1 0 290.289 1.000 50 0 CCAARO CN1CCO[C@H](C[NH2+]CC(=O)NCCc2cccs2)C1 ZINC000069669543 348857788 /nfs/dbraw/zinc/85/77/88/348857788.db2.gz XBXKANZKUPKHQI-GFCCVEGCSA-N 1 0 297.424 0.327 50 0 CCAARO COCCNC(=O)C[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(C)=O ZINC000069738770 348859330 /nfs/dbraw/zinc/85/93/30/348859330.db2.gz BURNCEMTUVQYIB-UONOGXRCSA-N 1 0 297.399 0.224 50 0 CCAARO COCC[NH+]1CCN(CCn2ccccc2=O)CC1 ZINC000069771894 348860618 /nfs/dbraw/zinc/86/06/18/348860618.db2.gz LGCDXYDLWDJPAR-UHFFFAOYSA-N 1 0 265.357 0.112 50 0 CCAARO Cc1cnn(C[C@H]2CCC[N@@H+]2CCCS(N)(=O)=O)c1 ZINC000069951895 348868286 /nfs/dbraw/zinc/86/82/86/348868286.db2.gz USALRGQGNCWXGJ-GFCCVEGCSA-N 1 0 286.401 0.335 50 0 CCAARO C[C@@H]1C[C@@H](N(C)CC2CC[NH+](CCO)CC2)C(=O)O1 ZINC000070011046 348869023 /nfs/dbraw/zinc/86/90/23/348869023.db2.gz VWJXJJFCEJWEAR-DGCLKSJQSA-N 1 0 270.373 0.327 50 0 CCAARO CO[C@H]1CN(C(=O)c2nn(C)c3ccccc23)CC[C@H]1[NH3+] ZINC000071762682 348910716 /nfs/dbraw/zinc/91/07/16/348910716.db2.gz FQOQHCIVPKMDIC-YPMHNXCESA-N 1 0 288.351 0.762 50 0 CCAARO Cc1cnn([C@@H](C)[C@@H](C)[NH2+]CCCS(N)(=O)=O)c1 ZINC000075606746 349041566 /nfs/dbraw/zinc/04/15/66/349041566.db2.gz YSUBFGGPEQDJOE-MNOVXSKESA-N 1 0 274.390 0.409 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)[C@@H](C)n2ccnc2)CC1 ZINC000089478588 349390915 /nfs/dbraw/zinc/39/09/15/349390915.db2.gz QSEYPVKXLLVKHG-CYBMUJFWSA-N 1 0 294.399 0.919 50 0 CCAARO C[NH+](C)[C@@H](CNC(=O)[C@H]1CNC(=O)N1)c1ccc(F)cc1 ZINC000089312186 349382206 /nfs/dbraw/zinc/38/22/06/349382206.db2.gz MISBKXAVMCNXAV-NEPJUHHUSA-N 1 0 294.330 0.226 50 0 CCAARO CCn1cnnc1CNC(=O)NC[C@H]1CC[N@H+](CC)C1 ZINC000089310149 349382246 /nfs/dbraw/zinc/38/22/46/349382246.db2.gz WMTLEZLXVNXCAZ-LLVKDONJSA-N 1 0 280.376 0.439 50 0 CCAARO O=S1(=O)C[C@H](N2CCCC2)[C@H]([NH2+]CC2CC2)C1 ZINC000089819088 349408576 /nfs/dbraw/zinc/40/85/76/349408576.db2.gz SERYTPXFZRJFAW-NEPJUHHUSA-N 1 0 258.387 0.247 50 0 CCAARO CC[C@@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1cnc[nH]1 ZINC000089949145 349415735 /nfs/dbraw/zinc/41/57/35/349415735.db2.gz OHQDQSNFBKQDAM-PWSUYJOCSA-N 1 0 286.401 0.559 50 0 CCAARO OCc1ccc(C[C@H]2CC[N@@H+](C(CO)CO)C2)cc1 ZINC000091440251 180156479 /nfs/dbraw/zinc/15/64/79/180156479.db2.gz WVGSTJLUNZOJPE-CQSZACIVSA-N 1 0 265.353 0.397 50 0 CCAARO C[NH+](C)C[C@@H]1CN(C(=O)c2n[nH]cc2Cl)C[C@@H]1CO ZINC000091616785 180208602 /nfs/dbraw/zinc/20/86/02/180208602.db2.gz HAXNNKDYRFNFJL-RKDXNWHRSA-N 1 0 286.763 0.305 50 0 CCAARO Cc1nnc(CNC(=O)[C@@H]2CCCCC[N@H+]2C)[nH]1 ZINC000091695433 180229452 /nfs/dbraw/zinc/22/94/52/180229452.db2.gz RLAKJKWRZBJERH-JTQLQIEISA-N 1 0 251.334 0.604 50 0 CCAARO Cc1nnc(CCC(=O)N2C[C@H]([NH3+])[C@@H](C(C)C)C2)[nH]1 ZINC000091914571 180285696 /nfs/dbraw/zinc/28/56/96/180285696.db2.gz CFTWGLICNGDOGE-MNOVXSKESA-N 1 0 265.361 0.487 50 0 CCAARO COc1c(C[NH2+]C[C@H]2CN(C3CC3)CCO2)c(C)nn1C ZINC000106380400 186112245 /nfs/dbraw/zinc/11/22/45/186112245.db2.gz YFVJYBDURJSAOM-ZDUSSCGKSA-N 1 0 294.399 0.690 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CC(=O)NCc2ccco2)C[C@@H]1C ZINC000106868002 186144220 /nfs/dbraw/zinc/14/42/20/186144220.db2.gz QLPLLPJEVCLDEY-STQMWFEESA-N 1 0 295.383 0.283 50 0 CCAARO C[C@@H](C1CC1)n1nccc1NC(=O)[C@H]1C[NH2+]CCO1 ZINC000150718864 350481126 /nfs/dbraw/zinc/48/11/26/350481126.db2.gz YEWASZMPEDSQRB-GXSJLCMTSA-N 1 0 264.329 0.781 50 0 CCAARO C[C@H](O)C[NH+]1CCC(CN[C@@H]2C[C@H](C)OC2=O)CC1 ZINC000106662697 186131298 /nfs/dbraw/zinc/13/12/98/186131298.db2.gz HWLQYKXTLMQJCE-GMXVVIOVSA-N 1 0 270.373 0.373 50 0 CCAARO CCCS(=O)(=O)N1C[C@H](COC)C2(C1)CC[NH2+]CC2 ZINC000169783750 350839611 /nfs/dbraw/zinc/83/96/11/350839611.db2.gz GEYRLJPDLVWUCJ-GFCCVEGCSA-N 1 0 290.429 0.674 50 0 CCAARO O=C(NC1CC1)c1cn(CC[C@@H]2CCCC[NH2+]2)nn1 ZINC000169793076 350840217 /nfs/dbraw/zinc/84/02/17/350840217.db2.gz POVKHYCCVCLRTB-JTQLQIEISA-N 1 0 263.345 0.703 50 0 CCAARO CNC(=O)[C@@H]1C[N@H+](Cc2ccoc2)C[C@H]1c1nc(C)no1 ZINC000169791157 350840382 /nfs/dbraw/zinc/84/03/82/350840382.db2.gz UOGWBCJPYHZYPJ-VXGBXAGGSA-N 1 0 290.323 0.933 50 0 CCAARO O=C(NC1CC1)c1cn(CC[C@H]2CCCC[NH2+]2)nn1 ZINC000169793077 350840755 /nfs/dbraw/zinc/84/07/55/350840755.db2.gz POVKHYCCVCLRTB-SNVBAGLBSA-N 1 0 263.345 0.703 50 0 CCAARO C[C@H]1COCCN1CC[N@H+](C)C1(CO)CCOCC1 ZINC000192821660 351799779 /nfs/dbraw/zinc/79/97/79/351799779.db2.gz KGPCGOXMIRDJST-ZDUSSCGKSA-N 1 0 272.389 0.180 50 0 CCAARO O=C(CCNC(=O)[C@@H]1CCC[NH2+]C1)N1CCCCC1 ZINC000124138303 187123806 /nfs/dbraw/zinc/12/38/06/187123806.db2.gz XSKLDOHIHXMLGU-GFCCVEGCSA-N 1 0 267.373 0.505 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc(N(C)C)cc1F ZINC000195554102 351918257 /nfs/dbraw/zinc/91/82/57/351918257.db2.gz WQXAHLVBSDSAFF-STQMWFEESA-N 1 0 281.331 0.608 50 0 CCAARO CN(CCCOc1ccc(F)cc1)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000195543237 351918297 /nfs/dbraw/zinc/91/82/97/351918297.db2.gz YUYSCSKDBPTRIX-OCCSQVGLSA-N 1 0 296.342 0.776 50 0 CCAARO COC[C@@H](O)C[N@H+](C)C[C@@H](O)c1ccc(F)cc1F ZINC000195530856 351918513 /nfs/dbraw/zinc/91/85/13/351918513.db2.gz SAFQJGCMSSDLMR-GXFFZTMASA-N 1 0 275.295 0.937 50 0 CCAARO Cc1nc(CN2CC[NH+](C[C@H]3CCOC3)CC2)no1 ZINC000215024411 351933939 /nfs/dbraw/zinc/93/39/39/351933939.db2.gz DNACWIHPUFLLMY-GFCCVEGCSA-N 1 0 266.345 0.532 50 0 CCAARO COc1cc(F)c(CN2C[C@H](O)[C@@H]([NH+](C)C)C2)cc1OC ZINC000215325346 351934917 /nfs/dbraw/zinc/93/49/17/351934917.db2.gz BKKZLZUCCADEPN-STQMWFEESA-N 1 0 298.358 0.950 50 0 CCAARO CCCn1ncc(C[N@@H+]2CC[C@](O)(CO)C2)c1C ZINC000215877009 351938412 /nfs/dbraw/zinc/93/84/12/351938412.db2.gz SYJDAJZEEKKNTJ-CYBMUJFWSA-N 1 0 253.346 0.531 50 0 CCAARO O=C(NC1CC[NH+](CCO)CC1)c1nc2ccccc2[nH]1 ZINC000216264030 351941198 /nfs/dbraw/zinc/94/11/98/351941198.db2.gz CDBVXPBMRQVZLL-UHFFFAOYSA-N 1 0 288.351 0.749 50 0 CCAARO CN(CCCn1cccn1)C(=O)C[N@@H+]1CCC[C@H](O)C1 ZINC000219307084 351966585 /nfs/dbraw/zinc/96/65/85/351966585.db2.gz AOXQYSPXPDKUIT-ZDUSSCGKSA-N 1 0 280.372 0.188 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1c(C)cc(C)[nH]c1=O ZINC000219304184 351966616 /nfs/dbraw/zinc/96/66/16/351966616.db2.gz GPNPIMARAOUSRD-RYUDHWBXSA-N 1 0 293.367 0.441 50 0 CCAARO Cc1nnsc1CNC(=O)CN1CCC[N@@H+](C)CC1 ZINC000220690020 351974610 /nfs/dbraw/zinc/97/46/10/351974610.db2.gz ORVUITKDASMUQH-UHFFFAOYSA-N 1 0 283.401 0.100 50 0 CCAARO C[N@@H+]1CCC[C@@H](C(=O)NCCCn2ccnn2)C1 ZINC000223841096 351991074 /nfs/dbraw/zinc/99/10/74/351991074.db2.gz CEJVJWQQQASJPO-LLVKDONJSA-N 1 0 251.334 0.126 50 0 CCAARO C[NH2+]CCN(C)C(=O)c1cc(N2CCNC2=O)ccc1F ZINC000237346232 352261911 /nfs/dbraw/zinc/26/19/11/352261911.db2.gz LTQXYEDXQDQBML-UHFFFAOYSA-N 1 0 294.330 0.647 50 0 CCAARO C[C@H]1CN(C(=O)c2cc(-n3cccn3)ccn2)CC[NH2+]1 ZINC000237536850 352270176 /nfs/dbraw/zinc/27/01/76/352270176.db2.gz KLLHELJJZDTYDN-NSHDSACASA-N 1 0 271.324 0.701 50 0 CCAARO COC(=O)c1ccc(S(=O)(=O)NCC[NH3+])cc1Cl ZINC000237152914 352247518 /nfs/dbraw/zinc/24/75/18/352247518.db2.gz BTVUXEMYONGWOE-UHFFFAOYSA-N 1 0 292.744 0.364 50 0 CCAARO Cc1ccc(C)c(OCC(=O)NC[C@]2(O)CC[NH2+]C2)c1C ZINC000244899308 352315641 /nfs/dbraw/zinc/31/56/41/352315641.db2.gz ZHOWUISPNVAFIX-INIZCTEOSA-N 1 0 292.379 0.831 50 0 CCAARO C[C@]1(C(=O)N2CCC[C@H](CC(N)=O)C2)CC[NH2+]C1 ZINC000237748574 352282074 /nfs/dbraw/zinc/28/20/74/352282074.db2.gz IVOHTUDAOQEKLP-MFKMUULPSA-N 1 0 253.346 0.100 50 0 CCAARO CNC(=O)c1noc(CN(C)[C@@H](C)Cc2cnccn2)n1 ZINC000244673728 352310813 /nfs/dbraw/zinc/31/08/13/352310813.db2.gz HUMHESMJGKQUPK-VIFPVBQESA-N 1 0 290.327 0.282 50 0 CCAARO O=C(CCN1CCOC[C@@H]1CO)Nc1nccs1 ZINC000244673990 352311020 /nfs/dbraw/zinc/31/10/20/352311020.db2.gz HZKHHGMNFHHXHH-VIFPVBQESA-N 1 0 271.342 0.165 50 0 CCAARO C[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(=O)c1nccnc1N ZINC000248087540 352431556 /nfs/dbraw/zinc/43/15/56/352431556.db2.gz BPDZCVYHKYEVAC-GHMZBOCLSA-N 1 0 275.356 0.758 50 0 CCAARO CC[C@@H]1CN([C@H]2CCOC2=O)CC[N@@H+]1C[C@H](C)O ZINC000247218144 352405215 /nfs/dbraw/zinc/40/52/15/352405215.db2.gz QHNXOWWQDGHQHP-TUAOUCFPSA-N 1 0 256.346 0.079 50 0 CCAARO COC(=O)N1CCC[C@H]([NH2+][C@@H]2C[C@H](C)N(C)C2)C1 ZINC000252487277 352516783 /nfs/dbraw/zinc/51/67/83/352516783.db2.gz VFHVTTPVQKWQLX-SDDRHHMPSA-N 1 0 255.362 0.899 50 0 CCAARO C[C@@H](C[NH+]1CCOCC1)C(=O)NCCc1cscn1 ZINC000252502628 352518261 /nfs/dbraw/zinc/51/82/61/352518261.db2.gz URXWAZTWGUCDKW-NSHDSACASA-N 1 0 283.397 0.770 50 0 CCAARO [NH3+]C[C@H]1CN(S(=O)(=O)CC2CCCC2)CCO1 ZINC000262088462 352576748 /nfs/dbraw/zinc/57/67/48/352576748.db2.gz RJYOCUDLJHZHQT-NSHDSACASA-N 1 0 262.375 0.166 50 0 CCAARO COC1(C(=O)NC[C@@H](O)c2ccc(F)cc2)CC[NH2+]CC1 ZINC000151450887 187963280 /nfs/dbraw/zinc/96/32/80/187963280.db2.gz PHVUHGXNYPWODH-CYBMUJFWSA-N 1 0 296.342 0.744 50 0 CCAARO CCCC[C@@H](C[NH3+])NS(=O)(=O)c1cn(C)cn1 ZINC000095413788 282905415 /nfs/dbraw/zinc/90/54/15/282905415.db2.gz GQDZWLMZJHBHIB-VIFPVBQESA-N 1 0 260.363 0.216 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)N1C[C@H](C)OC[C@@H]1C ZINC000299739531 354042563 /nfs/dbraw/zinc/04/25/63/354042563.db2.gz PSWBRSRIYCXZDN-SRVKXCTJSA-N 1 0 291.417 0.024 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CC(Oc2cccc(Cl)c2)C1 ZINC000299766747 354049153 /nfs/dbraw/zinc/04/91/53/354049153.db2.gz FFNWBSRLMVOEFK-MFKMUULPSA-N 1 0 296.754 0.652 50 0 CCAARO Cc1cc(CC(=O)NCC[N@@H+]2CCC[C@@H](CO)C2)on1 ZINC000299777588 354050358 /nfs/dbraw/zinc/05/03/58/354050358.db2.gz NFHQSFUKXHHWBE-GFCCVEGCSA-N 1 0 281.356 0.346 50 0 CCAARO C[C@@H](O)[C@H]([NH3+])C(=O)NCCCc1nc2cc(F)ccc2[nH]1 ZINC000299779441 354050650 /nfs/dbraw/zinc/05/06/50/354050650.db2.gz RTRDMILGAGEEHS-OQPBUACISA-N 1 0 294.330 0.459 50 0 CCAARO COc1cccc(C)c1NC(=O)NC[C@@]1(O)CC[NH2+]C1 ZINC000299782255 354050996 /nfs/dbraw/zinc/05/09/96/354050996.db2.gz FVWWMVGCVCZOCO-CQSZACIVSA-N 1 0 279.340 0.850 50 0 CCAARO O=C(c1cn[nH]c1)N1CCCO[C@H](C[NH+]2CCCC2)C1 ZINC000299790950 354052699 /nfs/dbraw/zinc/05/26/99/354052699.db2.gz CWFGMCKKIMIYPS-CYBMUJFWSA-N 1 0 278.356 0.737 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2CC[C@H]1CN(C(=O)Cn1nccn1)C2 ZINC000299795050 354053837 /nfs/dbraw/zinc/05/38/37/354053837.db2.gz LGNLJLWYJYDRDF-PJXYFTJBSA-N 1 0 263.345 0.077 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](CNC(=O)c2cnc[nH]2)C1 ZINC000299798977 354054454 /nfs/dbraw/zinc/05/44/54/354054454.db2.gz PSABQBXFRVNRAX-NSHDSACASA-N 1 0 266.345 0.498 50 0 CCAARO C[C@@H](C(=O)N(C)CC[N@H+](C)C1CC1)N1CCOCC1 ZINC000328592814 354232216 /nfs/dbraw/zinc/23/22/16/354232216.db2.gz CAKWVHTYZITVSF-LBPRGKRZSA-N 1 0 269.389 0.260 50 0 CCAARO [NH3+][C@@H]1CCC[C@@H]1C(=O)N1CCO[C@H]([C@@H]2CCCO2)C1 ZINC000328595733 354233025 /nfs/dbraw/zinc/23/30/25/354233025.db2.gz CUYZXPOHTQCGSC-RNJOBUHISA-N 1 0 268.357 0.520 50 0 CCAARO CC(C)NC(=O)[C@@H]1CCC(=O)N1C1CC[NH2+]CC1 ZINC000169676435 188661875 /nfs/dbraw/zinc/66/18/75/188661875.db2.gz QZBLQOAMVZBGPA-NSHDSACASA-N 1 0 253.346 0.254 50 0 CCAARO Cn1cc(C[NH2+]CC2(N3CCOCC3)CCCCC2)nn1 ZINC000608053209 363397495 /nfs/dbraw/zinc/39/74/95/363397495.db2.gz WMGHWKLPAQYRPB-UHFFFAOYSA-N 1 0 293.415 0.940 50 0 CCAARO CCCN1CC[NH2+]C2(CCC3(CC2)OCCO3)C1=O ZINC000382743056 357715314 /nfs/dbraw/zinc/71/53/14/357715314.db2.gz WSUIUBWCLQCOJF-UHFFFAOYSA-N 1 0 268.357 0.884 50 0 CCAARO C[C@H](CS(C)(=O)=O)[NH2+]CCCn1cc(Cl)cn1 ZINC000383331092 357716294 /nfs/dbraw/zinc/71/62/94/357716294.db2.gz VMGNVSIGKFPZAP-SECBINFHSA-N 1 0 279.793 0.949 50 0 CCAARO Cc1cc(CNC(=O)C2(O)CC[NH+](C)CC2)cnc1C ZINC000584888559 359228517 /nfs/dbraw/zinc/22/85/17/359228517.db2.gz HWGZQAUMQVIOBC-UHFFFAOYSA-N 1 0 277.368 0.771 50 0 CCAARO CCOC(=O)N1CC[C@H]([NH2+]CCc2nc(C)cc(=O)[nH]2)C1 ZINC000584889467 359229449 /nfs/dbraw/zinc/22/94/49/359229449.db2.gz GENJYFNKPLKWFB-NSHDSACASA-N 1 0 294.355 0.854 50 0 CCAARO Cc1n[nH]c(CCC(=O)NC[C@H]2C[N@@H+](C)CCN2C)c1C ZINC000584893520 359233821 /nfs/dbraw/zinc/23/38/21/359233821.db2.gz ZAAWSKPXVGJLRR-ZDUSSCGKSA-N 1 0 293.415 0.321 50 0 CCAARO C[NH+]1CCN(CCn2cnc3cccnc3c2=O)CC1 ZINC000584893901 359233967 /nfs/dbraw/zinc/23/39/67/359233967.db2.gz MSAJXWJWLPOQMQ-UHFFFAOYSA-N 1 0 273.340 0.039 50 0 CCAARO O=C(CC1CC[NH2+]CC1)N[C@H]1CCc2c[nH]nc2C1 ZINC000584894528 359234064 /nfs/dbraw/zinc/23/40/64/359234064.db2.gz CHIJQBPTGKISKU-LBPRGKRZSA-N 1 0 262.357 0.773 50 0 CCAARO COCC[N@@H+]1CC[C@@H](C(=O)N2CCc3nocc3C2)C1 ZINC000584897526 359238425 /nfs/dbraw/zinc/23/84/25/359238425.db2.gz XYPABVPQPZGGAG-LLVKDONJSA-N 1 0 279.340 0.528 50 0 CCAARO Cc1c[nH]c(CN2CCC(CO)(C[NH+](C)C)CC2)n1 ZINC000584897572 359238453 /nfs/dbraw/zinc/23/84/53/359238453.db2.gz GOBVEBJTNIHYCB-UHFFFAOYSA-N 1 0 266.389 0.854 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CC(Oc2ccc(F)cc2)C1 ZINC000299762607 200862043 /nfs/dbraw/zinc/86/20/43/200862043.db2.gz XQHZVNLDNPIEDN-MFKMUULPSA-N 1 0 280.299 0.138 50 0 CCAARO CC1(C)CC[C@H](CO)[N@H+](C[C@H](O)Cn2cccn2)C1 ZINC000621377852 366755559 /nfs/dbraw/zinc/75/55/59/366755559.db2.gz HXYCLJIDBUCMBV-OLZOCXBDSA-N 1 0 267.373 0.727 50 0 CCAARO COC(=O)[C@@H]1CC12CC[NH+](CCN1CCO[C@H](C)C1)CC2 ZINC000253396812 291305148 /nfs/dbraw/zinc/30/51/48/291305148.db2.gz HJNVXLDARLTBCP-KGLIPLIRSA-N 1 0 296.411 0.982 50 0 CCAARO C[NH+](C)C[C@@H]1COCCN(C(=O)c2ccc(CO)cc2)C1 ZINC000216202618 189701809 /nfs/dbraw/zinc/70/18/09/189701809.db2.gz MJNMILPWPLCCRW-AWEZNQCLSA-N 1 0 292.379 0.829 50 0 CCAARO O=C([C@@H]1CC[NH2+]C1)N1CCO[C@@H]([C@@H]2CCCO2)C1 ZINC000237950195 189894943 /nfs/dbraw/zinc/89/49/43/189894943.db2.gz SEANTZNMRFDAIM-GRYCIOLGSA-N 1 0 254.330 0.002 50 0 CCAARO Cc1ccc(C)c(OCC(=O)NC[C@@]2(O)CC[NH2+]C2)c1C ZINC000244899309 189914933 /nfs/dbraw/zinc/91/49/33/189914933.db2.gz ZHOWUISPNVAFIX-MRXNPFEDSA-N 1 0 292.379 0.831 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CN(C(=O)CCC(F)(F)F)CCO1 ZINC000122902824 533002650 /nfs/dbraw/zinc/00/26/50/533002650.db2.gz DFQZXDHFNVZNGV-HTQZYQBOSA-N 1 0 254.252 0.904 50 0 CCAARO CN1CC[NH+](C[C@]2(O)CCCN(CC3CCC3)C2=O)CC1 ZINC000019795031 388793125 /nfs/dbraw/zinc/79/31/25/388793125.db2.gz AVZYDAOIWKKFHP-MRXNPFEDSA-N 1 0 295.427 0.387 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)COc2ccc(Cl)cc2)CCO1 ZINC000011887339 388775950 /nfs/dbraw/zinc/77/59/50/388775950.db2.gz NWJOGTYOYAZNJV-LBPRGKRZSA-N 1 0 284.743 0.905 50 0 CCAARO CN(Cc1ccc(F)cc1)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000036135009 388840014 /nfs/dbraw/zinc/84/00/14/388840014.db2.gz IHNXFBIAFHBQDX-NEPJUHHUSA-N 1 0 252.289 0.507 50 0 CCAARO CC(=O)Nc1nc(C(=O)NC2CC[NH+](C)CC2)cs1 ZINC000042386385 388865677 /nfs/dbraw/zinc/86/56/77/388865677.db2.gz CEFZOPCAWDAAIN-UHFFFAOYSA-N 1 0 282.369 0.926 50 0 CCAARO CCN1C[C@H](C(=O)NCC[NH+]2CCC(C)CC2)CC1=O ZINC000046957653 388878286 /nfs/dbraw/zinc/87/82/86/388878286.db2.gz GTALYUIGOFFHNB-CYBMUJFWSA-N 1 0 281.400 0.703 50 0 CCAARO O=C(CCn1cncn1)N[C@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000046993185 388878594 /nfs/dbraw/zinc/87/85/94/388878594.db2.gz BHKDSUSDBPDRFN-NWDGAFQWSA-N 1 0 263.345 0.411 50 0 CCAARO C[C@H](C(=O)N[C@H]1CC[N@@H+]2CCCC[C@H]12)n1cncn1 ZINC000046998588 388878911 /nfs/dbraw/zinc/87/89/11/388878911.db2.gz HTTKAWHYGRECSY-GRYCIOLGSA-N 1 0 263.345 0.582 50 0 CCAARO C[C@@H]1CCc2[nH]c(=O)c(C(=O)NCC[NH+](C)C)cc2C1 ZINC000049551433 388921660 /nfs/dbraw/zinc/92/16/60/388921660.db2.gz CMHBBGWEDVJULQ-SNVBAGLBSA-N 1 0 277.368 0.791 50 0 CCAARO O=C(CCc1cc2n(n1)CCC[NH2+]C2)N1CC=C[C@H]1CO ZINC000072429667 388963401 /nfs/dbraw/zinc/96/34/01/388963401.db2.gz ZWEDBGLQNWZAFE-ZDUSSCGKSA-N 1 0 290.367 0.068 50 0 CCAARO [NH3+][C@@H]1CC[C@@H]1NC(=O)c1cnc(-c2cccnc2)nc1 ZINC000072431104 388963571 /nfs/dbraw/zinc/96/35/71/388963571.db2.gz QLTQLQFWCRQMIW-NEPJUHHUSA-N 1 0 269.308 0.758 50 0 CCAARO Nc1nc(CNc2nc(N)nc3c2CC[NH2+]CC3)cs1 ZINC000072433567 388963784 /nfs/dbraw/zinc/96/37/84/388963784.db2.gz DDAKLLQMIYVKOI-UHFFFAOYSA-N 1 0 291.384 0.398 50 0 CCAARO O[C@@]1(CNCc2ccc(-n3cncn3)cc2)CC[NH2+]C1 ZINC000072425595 388963832 /nfs/dbraw/zinc/96/38/32/388963832.db2.gz DUOACXWNNSJQBZ-AWEZNQCLSA-N 1 0 273.340 0.081 50 0 CCAARO Cc1c[nH]c(CN(C)c2nc(N)nc3c2CC[NH2+]CC3)n1 ZINC000072472913 388964971 /nfs/dbraw/zinc/96/49/71/388964971.db2.gz DYKJUVYNRMBVDR-UHFFFAOYSA-N 1 0 287.371 0.415 50 0 CCAARO Cc1nnc(CCNc2ncnc3c2CC[NH2+]CC3)s1 ZINC000072480069 388965571 /nfs/dbraw/zinc/96/55/71/388965571.db2.gz HVOHJLXLKZAUFM-UHFFFAOYSA-N 1 0 290.396 0.979 50 0 CCAARO Cc1ncc2c(c1CNC(=O)c1cncn1C)CC[NH2+]C2 ZINC000072478519 388965729 /nfs/dbraw/zinc/96/57/29/388965729.db2.gz KZKHLHZQMLBTKP-UHFFFAOYSA-N 1 0 285.351 0.699 50 0 CCAARO COC(=O)[C@H]1C[C@@H](O)CC[N@@H+]1CC1CCOCC1 ZINC000065425811 388942463 /nfs/dbraw/zinc/94/24/63/388942463.db2.gz XEAKAWPZDRJITA-NWDGAFQWSA-N 1 0 257.330 0.411 50 0 CCAARO [NH2+]=C1Nc2nc3ccccc3n2[C@@H](c2cc[nH]n2)N1 ZINC000078595058 388990016 /nfs/dbraw/zinc/99/00/16/388990016.db2.gz KGPUCSWLNVXFMP-JTQLQIEISA-N 1 0 253.269 0.856 50 0 CCAARO COC[C@H]1CCC[N@H+](CCC(=O)N2CCOCC2)C1 ZINC000079090910 388993744 /nfs/dbraw/zinc/99/37/44/388993744.db2.gz BSFNSGSFEBDMKO-ZDUSSCGKSA-N 1 0 270.373 0.594 50 0 CCAARO CCn1cc(S(=O)(=O)NC[C@@H]2CC[N@@H+](C3CC3)C2)cn1 ZINC000096427706 389061088 /nfs/dbraw/zinc/06/10/88/389061088.db2.gz YVOHLCMAENZAMU-NSHDSACASA-N 1 0 298.412 0.666 50 0 CCAARO Cc1cnc(N2CCN(C)C3(CC[NH2+]CC3)C2)nc1 ZINC000095381967 389041191 /nfs/dbraw/zinc/04/11/91/389041191.db2.gz CWUCYPDTRAXYQX-UHFFFAOYSA-N 1 0 261.373 0.659 50 0 CCAARO O=S1(=O)CCCN1CC[N@@H+](CCO)C1CCCCC1 ZINC000095975549 389043914 /nfs/dbraw/zinc/04/39/14/389043914.db2.gz DTUKCBSJPGZHMI-UHFFFAOYSA-N 1 0 290.429 0.649 50 0 CCAARO Cc1cnc(C)c(N(C)C[C@H](O)CN2CC[NH+](C)CC2)n1 ZINC000225505697 389145868 /nfs/dbraw/zinc/14/58/68/389145868.db2.gz ZVKYEAGYTCAHJB-AWEZNQCLSA-N 1 0 293.415 0.138 50 0 CCAARO CC[C@H]([NH3+])C(=O)N(C)[C@@H]1CCC[C@H]1S(C)(=O)=O ZINC000195542471 389128621 /nfs/dbraw/zinc/12/86/21/389128621.db2.gz SMCDQNMHHHNXJG-IVZWLZJFSA-N 1 0 262.375 0.148 50 0 CCAARO Cc1nc(-c2ccc(C(=O)N3CC[C@@H]([NH3+])C3)cc2)n[nH]1 ZINC000237676616 389192795 /nfs/dbraw/zinc/19/27/95/389192795.db2.gz UHMJCYWCUNFOMD-GFCCVEGCSA-N 1 0 271.324 0.953 50 0 CCAARO CCCC[C@@H](C[NH3+])NS(=O)(=O)N1CCCCC1 ZINC000130462369 389206191 /nfs/dbraw/zinc/20/61/91/389206191.db2.gz CSYWXPDDWOSBFW-NSHDSACASA-N 1 0 263.407 0.824 50 0 CCAARO CC1(C)CC(NC(=O)CCS(C)(=O)=O)CC(C)(C)[NH2+]1 ZINC000122828527 389153564 /nfs/dbraw/zinc/15/35/64/389153564.db2.gz FHMPRUKYPVMPRJ-UHFFFAOYSA-N 1 0 290.429 0.847 50 0 CCAARO COC[C@H](O)C[N@@H+]1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000245512712 389210981 /nfs/dbraw/zinc/21/09/81/389210981.db2.gz ARFIJRVYEGRWSS-IACUBPJLSA-N 1 0 282.384 0.469 50 0 CCAARO C[C@H]1CCCN(C(=O)c2ccc(C(N)=O)nc2)[C@H]1C[NH3+] ZINC000156973107 389328976 /nfs/dbraw/zinc/32/89/76/389328976.db2.gz SJQODZLRMVMNHS-CABZTGNLSA-N 1 0 276.340 0.380 50 0 CCAARO Cc1cc2c[nH]nc2c(C(=O)NC[C@H]2C[NH2+]C[C@@H]2O)c1 ZINC000262117494 389281677 /nfs/dbraw/zinc/28/16/77/389281677.db2.gz FRCVUSRPPYGGRI-PWSUYJOCSA-N 1 0 274.324 0.181 50 0 CCAARO C[C@@H]1CN(C(=O)CCOC2CCOCC2)C[C@H](C)[NH2+]1 ZINC000153712669 389307319 /nfs/dbraw/zinc/30/73/19/389307319.db2.gz WKCZLNPGDFVTCC-TXEJJXNPSA-N 1 0 270.373 0.781 50 0 CCAARO COc1ncnc(OC)c1C(=O)NC[C@H]1CCCC[NH2+]1 ZINC000408519251 389373118 /nfs/dbraw/zinc/37/31/18/389373118.db2.gz GBAIKFLYXNXXNX-SECBINFHSA-N 1 0 280.328 0.366 50 0 CCAARO C1C[C@H]([N@@H+]2CCC[C@H](N3CCOCC3)CC2)CO1 ZINC000408522767 389373827 /nfs/dbraw/zinc/37/38/27/389373827.db2.gz DDMJGNVFLIKMMP-KBPBESRZSA-N 1 0 254.374 0.962 50 0 CCAARO CC(C)C[C@H](C[NH3+])CC(=O)O[C@H]1CCCNC1=O ZINC000408525689 389374154 /nfs/dbraw/zinc/37/41/54/389374154.db2.gz SXWZDYOIUJQMTE-QWRGUYRKSA-N 1 0 256.346 0.819 50 0 CCAARO C[NH+](C)Cc1ccccc1CNC(=O)Cn1ccnn1 ZINC000426401879 389665600 /nfs/dbraw/zinc/66/56/00/389665600.db2.gz NSHRMWLZOMDZSC-UHFFFAOYSA-N 1 0 273.340 0.656 50 0 CCAARO Cc1c[nH]c(CSc2nnc(C[NH3+])n2C)c(C)c1=O ZINC000426493185 389669372 /nfs/dbraw/zinc/66/93/72/389669372.db2.gz MUKHBIXUJNBRJM-UHFFFAOYSA-N 1 0 279.369 0.871 50 0 CCAARO Cn1c(SCCn2cnnc2)nnc1[C@H]1CCC[NH2+]C1 ZINC000426530459 389672066 /nfs/dbraw/zinc/67/20/66/389672066.db2.gz OTYSUOJHNKTECM-JTQLQIEISA-N 1 0 293.400 0.666 50 0 CCAARO CCOC[C@H]1CN(C(=O)NCC[C@H]2CCC[NH2+]C2)CCO1 ZINC000529331185 285449619 /nfs/dbraw/zinc/44/96/19/285449619.db2.gz JDEKCCQVCVYLIA-ZIAGYGMSSA-N 1 0 299.415 0.823 50 0 CCAARO O=C(Nc1cc[nH]n1)c1ccn([C@@H]2CCC[NH2+]C2)n1 ZINC000262754843 131258419 /nfs/dbraw/zinc/25/84/19/131258419.db2.gz KWDPEJWWUYUTFQ-SECBINFHSA-N 1 0 260.301 0.783 50 0 CCAARO CCC[C@@H]1NC(=O)[C@H]2C[N@H+](CCC(C)C)CCN2C1=O ZINC000014540484 397374514 /nfs/dbraw/zinc/37/45/14/397374514.db2.gz UBDBMNSXJOONEQ-QWHCGFSZSA-N 1 0 281.400 0.844 50 0 CCAARO CC[N@H+]1CCc2nnc([C@@H]3CCN(C(C)=O)C3)n2CC1 ZINC000257174028 397439785 /nfs/dbraw/zinc/43/97/85/397439785.db2.gz BLMBKIUFVCMFSS-GFCCVEGCSA-N 1 0 277.372 0.492 50 0 CCAARO CC(C)[NH2+]CC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000006850304 170249208 /nfs/dbraw/zinc/24/92/08/170249208.db2.gz BCQMKQVFATVZLA-UHFFFAOYSA-N 1 0 271.342 0.271 50 0 CCAARO COc1ccc(-c2noc(C(=O)NCC[NH3+])n2)cc1OC ZINC000012396871 170484793 /nfs/dbraw/zinc/48/47/93/170484793.db2.gz SZRJUBOBYPYANE-UHFFFAOYSA-N 1 0 292.295 0.442 50 0 CCAARO Cn1ccc(C[N@@H+]2CCC[C@H]2C(=O)NC2CC2)cc1=O ZINC000048921809 411666371 /nfs/dbraw/zinc/66/63/71/411666371.db2.gz VXISQYQWQFHQMC-ZDUSSCGKSA-N 1 0 275.352 0.628 50 0 CCAARO C[C@@H](C[N@@H+]1CCc2ccccc2C1)NCc1nc(N)n[nH]1 ZINC000534575989 411827603 /nfs/dbraw/zinc/82/76/03/411827603.db2.gz GJDZMBCPUGDTKP-NSHDSACASA-N 1 0 286.383 0.923 50 0 CCAARO CN(C[C@@H]1CCC[NH2+]C1)C(=O)c1cnc(N)s1 ZINC000534671725 411828087 /nfs/dbraw/zinc/82/80/87/411828087.db2.gz LRLMROQFEIUDDG-MRVPVSSYSA-N 1 0 254.359 0.797 50 0 CCAARO CNc1cc(C(=O)N2C[C@H]3CC[C@@H](C2)[C@@H]3[NH3+])ccn1 ZINC000534666311 411828282 /nfs/dbraw/zinc/82/82/82/411828282.db2.gz RTTDBIRWOPPJAX-PTEHBNRSSA-N 1 0 260.341 0.933 50 0 CCAARO CC[NH+]1CCN(CC[C@@H]2Oc3cccnc3NC2=O)CC1 ZINC000020218644 171082359 /nfs/dbraw/zinc/08/23/59/171082359.db2.gz XIHIIWHPWUWJKQ-ZDUSSCGKSA-N 1 0 290.367 0.809 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)NC[C@H]1CCCC[NH2+]1 ZINC000020255619 171109105 /nfs/dbraw/zinc/10/91/05/171109105.db2.gz UUWGKKHEHKMEDE-SNVBAGLBSA-N 1 0 272.374 0.447 50 0 CCAARO C[NH+]1CCN(CCNC(=O)c2ccc(F)cc2)CC1 ZINC000020819884 171273594 /nfs/dbraw/zinc/27/35/94/171273594.db2.gz RFMIARRRDOMRQI-UHFFFAOYSA-N 1 0 265.332 0.803 50 0 CCAARO Cc1cccc(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)n1 ZINC000020998073 171284232 /nfs/dbraw/zinc/28/42/32/171284232.db2.gz FUHRVSKQHXGJCD-GJZGRUSLSA-N 1 0 277.368 0.267 50 0 CCAARO [NH3+]Cc1cccc(S(=O)(=O)N2CCOCC2)c1 ZINC000022212480 171374098 /nfs/dbraw/zinc/37/40/98/171374098.db2.gz PYSTYMQELDDEMC-UHFFFAOYSA-N 1 0 256.327 0.166 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)c2cnccn2)C1 ZINC000022693469 171396090 /nfs/dbraw/zinc/39/60/90/171396090.db2.gz GZFJXXGQPUCJCL-GFCCVEGCSA-N 1 0 278.356 0.563 50 0 CCAARO COc1ccccc1N1C[C@@H](C(=O)NCC[NH3+])CC1=O ZINC000035686511 172353985 /nfs/dbraw/zinc/35/39/85/172353985.db2.gz ZASODKHZZYDHGQ-JTQLQIEISA-N 1 0 277.324 0.123 50 0 CCAARO CC(C)[C@@H](O)C[N@@H+]1CCC[C@@H]1c1nc(=N)n(C)[nH]1 ZINC000660470194 414343891 /nfs/dbraw/zinc/34/38/91/414343891.db2.gz MXOFWIYNGQSPSI-ZJUUUORDSA-N 1 0 253.350 0.381 50 0 CCAARO CCOc1ccccc1CN(C)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037822267 173775858 /nfs/dbraw/zinc/77/58/58/173775858.db2.gz DWENEZBGAMKSFO-QWHCGFSZSA-N 1 0 278.352 0.767 50 0 CCAARO C[C@H](CCc1ccccc1)[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000040288549 174219998 /nfs/dbraw/zinc/21/99/98/174219998.db2.gz FBJYIKUTEXSHKY-BNOWGMLFSA-N 1 0 283.393 0.755 50 0 CCAARO O=C(NCCCOC1CCCCC1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040829816 174412259 /nfs/dbraw/zinc/41/22/59/174412259.db2.gz UCFQWGXLZQPLSJ-AAEUAGOBSA-N 1 0 270.373 0.565 50 0 CCAARO COc1cccc(CC(=O)N2CCO[C@@H](C[NH3+])C2)c1 ZINC000041161826 174503018 /nfs/dbraw/zinc/50/30/18/174503018.db2.gz JPDBOMUFXUGJTD-ZDUSSCGKSA-N 1 0 264.325 0.424 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)[C@@H](C)n2cncn2)C1 ZINC000044908851 175275483 /nfs/dbraw/zinc/27/54/83/175275483.db2.gz DPOCRVIKOJLKNY-CHWSQXEVSA-N 1 0 295.387 0.312 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)Cn1cnnn1)c1ccsc1 ZINC000045522900 175380846 /nfs/dbraw/zinc/38/08/46/175380846.db2.gz OBLGMCPPXXMZGQ-SNVBAGLBSA-N 1 0 280.357 0.154 50 0 CCAARO Cc1nc2cc(S(=O)(=O)N(C)C)ccc2n1CC[NH3+] ZINC000045796156 175383855 /nfs/dbraw/zinc/38/38/55/175383855.db2.gz BGIGBSRBXXXDHV-UHFFFAOYSA-N 1 0 282.369 0.554 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)Cc1cccc(Cl)c1 ZINC000052945268 175541413 /nfs/dbraw/zinc/54/14/13/175541413.db2.gz HULJIRPVJCSRKZ-NEPJUHHUSA-N 1 0 268.744 0.986 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CCC(F)(F)F ZINC000067675529 175782474 /nfs/dbraw/zinc/78/24/74/175782474.db2.gz ZGKSRRZDCQDTSH-SFYZADRCSA-N 1 0 281.278 0.393 50 0 CCAARO Cc1ccc(C2(O)CCN(C(=O)[C@H]3CCC[NH2+]3)CC2)nc1 ZINC000067868133 175798564 /nfs/dbraw/zinc/79/85/64/175798564.db2.gz RACBCLQATHFRCE-CYBMUJFWSA-N 1 0 289.379 0.952 50 0 CCAARO CO[C@H]1CN(C(=O)c2cc(C3CC3)n[nH]2)CC[C@H]1[NH3+] ZINC000071524295 176193984 /nfs/dbraw/zinc/19/39/84/176193984.db2.gz SKOGRZDLKNFTHN-SKDRFNHKSA-N 1 0 264.329 0.475 50 0 CCAARO CC(C)(CO)[NH2+]CCS(=O)(=O)c1ccccc1 ZINC000071834707 176273295 /nfs/dbraw/zinc/27/32/95/176273295.db2.gz CTXSPKHFIIUPTQ-UHFFFAOYSA-N 1 0 257.355 0.821 50 0 CCAARO CCOCC[N@@H+]1CCN(CCn2cncn2)C[C@H]1CC ZINC000071864826 176281101 /nfs/dbraw/zinc/28/11/01/176281101.db2.gz VWIICYCITHGUAD-CQSZACIVSA-N 1 0 281.404 0.711 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(Cc2noc(C3CC3)n2)C[C@@H]1C ZINC000071864593 176281357 /nfs/dbraw/zinc/28/13/57/176281357.db2.gz MWVMUCNTFUOCKS-WDEREUQCSA-N 1 0 280.372 0.834 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)NC2CCOCC2)c1 ZINC000071875034 176284723 /nfs/dbraw/zinc/28/47/23/176284723.db2.gz ZMLLIWQMBHSERQ-LBPRGKRZSA-N 1 0 280.372 0.465 50 0 CCAARO CC1CC[NH+](C[C@@H](O)C[N@@H+]2CCC[C@@H]2C(=O)[O-])CC1 ZINC000071924278 176301286 /nfs/dbraw/zinc/30/12/86/176301286.db2.gz YCVNSXLVDVZROU-CHWSQXEVSA-N 1 0 270.373 0.628 50 0 CCAARO Cc1nn(C)c(C)c1CN(C)Cc1cc2n(n1)CC[NH2+]C2 ZINC000072146824 176325541 /nfs/dbraw/zinc/32/55/41/176325541.db2.gz HYNZGRPXBXNOTE-UHFFFAOYSA-N 1 0 288.399 0.969 50 0 CCAARO [NH3+][C@@H]1CC[C@@H]1NC(=O)c1scc2c1OCCO2 ZINC000072169526 176332216 /nfs/dbraw/zinc/33/22/16/176332216.db2.gz UHIYQLBJHGOZBX-RQJHMYQMSA-N 1 0 254.311 0.739 50 0 CCAARO Cc1nc[nH]c1C(=O)N1CCC[C@](O)(C[NH+](C)C)C1 ZINC000072168881 176332346 /nfs/dbraw/zinc/33/23/46/176332346.db2.gz KVENEKDWUUYPCH-ZDUSSCGKSA-N 1 0 266.345 0.247 50 0 CCAARO C[NH+](C)C[C@H]1CN(C[C@H](O)c2ccccc2)CCO1 ZINC000072254009 176350512 /nfs/dbraw/zinc/35/05/12/176350512.db2.gz GFIJNCFLJXUSBM-GJZGRUSLSA-N 1 0 264.369 0.982 50 0 CCAARO COCCNC(=O)N1CCC(OCC[NH+](C)C)CC1 ZINC000072285383 176359955 /nfs/dbraw/zinc/35/99/55/176359955.db2.gz DFQRKWMUJZCQAK-UHFFFAOYSA-N 1 0 273.377 0.385 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cn(C)cn1 ZINC000072300173 176364389 /nfs/dbraw/zinc/36/43/89/176364389.db2.gz FPWBCXRTGQPYRU-VXGBXAGGSA-N 1 0 298.412 0.667 50 0 CCAARO COC[C@H]1CCC[N@@H+]1C[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000085859358 544496689 /nfs/dbraw/zinc/49/66/89/544496689.db2.gz BLXFIKLWEHCXBV-QWHCGFSZSA-N 1 0 290.429 0.769 50 0 CCAARO O=C(c1nc2ccccc2c(=O)[nH]1)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000077459985 544467691 /nfs/dbraw/zinc/46/76/91/544467691.db2.gz KAYTUIIYQONGHK-JOYOIKCWSA-N 1 0 284.319 0.769 50 0 CCAARO [NH3+]CCn1cc(C(=O)N[C@@H]2COc3ccccc32)nn1 ZINC000089709304 544516324 /nfs/dbraw/zinc/51/63/24/544516324.db2.gz SUKMYQAJFFMRDB-LLVKDONJSA-N 1 0 273.296 0.100 50 0 CCAARO [NH3+]CCn1cc(C(=O)N[C@H]2COc3ccccc32)nn1 ZINC000089709305 544517021 /nfs/dbraw/zinc/51/70/21/544517021.db2.gz SUKMYQAJFFMRDB-NSHDSACASA-N 1 0 273.296 0.100 50 0 CCAARO CC(C)c1nn(C)c(N2CCOCC2)c1C[NH2+]C[C@@H](C)O ZINC000058432625 276071850 /nfs/dbraw/zinc/07/18/50/276071850.db2.gz CANQBAZIJMXHNR-GFCCVEGCSA-N 1 0 296.415 0.851 50 0 CCAARO CC[N@@H+]1CCCC[C@H]1C(=O)NCCc1c[nH]cn1 ZINC000097610268 276159294 /nfs/dbraw/zinc/15/92/94/276159294.db2.gz SZDZKMIJISFIFR-LBPRGKRZSA-N 1 0 250.346 0.943 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1c1nc(-c2ccccc2)no1 ZINC000091872081 277246181 /nfs/dbraw/zinc/24/61/81/277246181.db2.gz GFTXBQWUGLWUJX-MNOVXSKESA-N 1 0 287.323 0.389 50 0 CCAARO C[C@H](NC(=O)C(C)(C)[N@H+](C)C1CCCC1)C(N)=O ZINC000097080004 278234416 /nfs/dbraw/zinc/23/44/16/278234416.db2.gz ZCYAQMYIKJTKCG-VIFPVBQESA-N 1 0 255.362 0.629 50 0 CCAARO Cc1cc2n(n1)CCCN(C(=O)C[C@@H]1COCC[NH2+]1)C2 ZINC000072167279 280701941 /nfs/dbraw/zinc/70/19/41/280701941.db2.gz GZSLAKZDZFEVBD-GFCCVEGCSA-N 1 0 278.356 0.302 50 0 CCAARO CC1(C)C[C@]2(CCO1)[NH2+]CCN1C(=O)CS[C@H]12 ZINC000055152989 281368320 /nfs/dbraw/zinc/36/83/20/281368320.db2.gz CEZNQEDIPGJTON-JQWIXIFHSA-N 1 0 256.371 0.819 50 0 biogenic CCAARO Cn1cc(C(=O)N2CCCSC[C@@H]2C[NH+](C)C)nn1 ZINC000090700166 289218898 /nfs/dbraw/zinc/21/88/98/289218898.db2.gz UZKSDWJSQXWADU-JTQLQIEISA-N 1 0 283.401 0.324 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CCC(=O)NC2CCCC2)C[C@H]1C ZINC000247157883 290112444 /nfs/dbraw/zinc/11/24/44/290112444.db2.gz MAXZMHOPYZPWFU-KGLIPLIRSA-N 1 0 297.443 0.822 50 0 CCAARO [NH3+][C@@H]1C2CN3CC1(Cc1ccccc1)CN(C2)CC3 ZINC000019370254 295295983 /nfs/dbraw/zinc/29/59/83/295295983.db2.gz IKQFRJIKVNYDKF-HWOWSKLDSA-N 1 0 257.381 0.804 50 0 biogenic CCAARO [NH3+][C@@H]1CCC[C@@H]1C(=O)N1CCO[C@@H]([C@@H]2CCCO2)C1 ZINC000237911290 295306889 /nfs/dbraw/zinc/30/68/89/295306889.db2.gz CUYZXPOHTQCGSC-QNWHQSFQSA-N 1 0 268.357 0.520 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)NCC[C@H]2CCCOC2)CC1 ZINC000534574419 328309493 /nfs/dbraw/zinc/30/94/93/328309493.db2.gz FJPIBNWYYWDLBH-CQSZACIVSA-N 1 0 283.416 0.557 50 0 CCAARO Cc1nc2c([nH]1)CCN(C(=O)NC[C@@H](C)[NH+](C)C)C2 ZINC000534587767 328316324 /nfs/dbraw/zinc/31/63/24/328316324.db2.gz AVXSUJMRLOBKBK-SECBINFHSA-N 1 0 265.361 0.736 50 0 CCAARO CCc1ccccc1C(=O)NC[C@@H]1CC[NH2+]C[C@H]1O ZINC000534590765 328318048 /nfs/dbraw/zinc/31/80/48/328318048.db2.gz PDIUBPLXKYRGIF-GXTWGEPZSA-N 1 0 262.353 0.949 50 0 CCAARO [NH3+][C@H]1[C@@H]2CC[C@H]1CN(C(=O)CCCN1CCCCC1=O)C2 ZINC000534645451 328330676 /nfs/dbraw/zinc/33/06/76/328330676.db2.gz VUULLGKNSMEKIP-VIKVFOODSA-N 1 0 293.411 0.975 50 0 CCAARO O=C(NCc1nc(C(F)(F)F)n[nH]1)C1CC[NH2+]CC1 ZINC000534645971 328332011 /nfs/dbraw/zinc/33/20/11/328332011.db2.gz MQCXHKBUVXYLFZ-UHFFFAOYSA-N 1 0 277.250 0.439 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)C1CC[NH2+]CC1 ZINC000534639366 328335210 /nfs/dbraw/zinc/33/52/10/328335210.db2.gz DGQAAANAGCAUNL-STQMWFEESA-N 1 0 269.389 0.210 50 0 CCAARO CCCc1cc(CNC(=O)[C@H]2C[NH2+]CCO2)on1 ZINC000534640044 328335614 /nfs/dbraw/zinc/33/56/14/328335614.db2.gz FKEHTNLCWPONFN-LLVKDONJSA-N 1 0 253.302 0.232 50 0 CCAARO COc1cccc2c1C(=O)N1C[C@H]([NH+](C)C)C[C@H]1C(=O)N2 ZINC000534651217 328337368 /nfs/dbraw/zinc/33/73/68/328337368.db2.gz WQSLDJMXLDUUFV-KOLCDFICSA-N 1 0 289.335 0.792 50 0 CCAARO C[C@@H](CCn1cccn1)[NH2+]CC1(O)CCOCC1 ZINC000097234801 329526905 /nfs/dbraw/zinc/52/69/05/329526905.db2.gz LWCKSSPCIHPPEL-LBPRGKRZSA-N 1 0 253.346 0.793 50 0 CCAARO C[C@H]1CN(C(=O)c2cccc3c2OCC(=O)N3)C[C@H](C)[NH2+]1 ZINC000153697722 330647031 /nfs/dbraw/zinc/64/70/31/330647031.db2.gz AZPBHSJBDZFFPQ-UWVGGRQHSA-N 1 0 289.335 0.840 50 0 CCAARO COc1ccc(CN2C(=O)N[C@@]3(CCC[NH2+]C3)C2=O)cc1 ZINC000168107638 333180644 /nfs/dbraw/zinc/18/06/44/333180644.db2.gz HLQXHLBNEWLJAI-OAHLLOKOSA-N 1 0 289.335 0.869 50 0 CCAARO CC(C)(C)OC(=O)N1CCC([NH2+]C2CC2)(C(N)=O)CC1 ZINC000070453729 333238581 /nfs/dbraw/zinc/23/85/81/333238581.db2.gz CNBPRGOLSUTOBR-UHFFFAOYSA-N 1 0 283.372 0.993 50 0 CCAARO CN1CCO[C@H](CNC(=O)c2cccc3c2OCCO3)C1 ZINC000194600913 336030996 /nfs/dbraw/zinc/03/09/96/336030996.db2.gz NXJSFIOXBRFTJQ-LLVKDONJSA-N 1 0 292.335 0.518 50 0 CCAARO C[C@H]1CN(C(=O)c2ccn[nH]2)CC[N@@H+]1CC(C)(C)O ZINC000170602694 533875950 /nfs/dbraw/zinc/87/59/50/533875950.db2.gz YTEMUSHGUHTHMR-JTQLQIEISA-N 1 0 266.345 0.327 50 0 CCAARO CC(=O)N1CC([NH2+]C2CCN([C@@H]3CCOC3)CC2)C1 ZINC000585091209 545102679 /nfs/dbraw/zinc/10/26/79/545102679.db2.gz KCSKQBXAJXHJRL-CQSZACIVSA-N 1 0 267.373 0.060 50 0 CCAARO CCN(C)C(=O)CSc1nnc([C@@H]2CCC[NH2+]C2)n1C ZINC000426632900 527731436 /nfs/dbraw/zinc/73/14/36/527731436.db2.gz PYWKNZMBOCAHGY-SNVBAGLBSA-N 1 0 297.428 0.853 50 0 CCAARO O=C(Cc1cccnc1)NCC[N@H+]1CCCC[C@H]1CO ZINC000670440507 545235044 /nfs/dbraw/zinc/23/50/44/545235044.db2.gz QGHKJVFTZWIWFX-AWEZNQCLSA-N 1 0 277.368 0.587 50 0 CCAARO CN1C(=O)N(C)C2(CC[NH+]([C@@H]3CCOC3)CC2)C1=O ZINC000670440215 545235133 /nfs/dbraw/zinc/23/51/33/545235133.db2.gz GSXZDFHQOPYAKY-SNVBAGLBSA-N 1 0 267.329 0.134 50 0 CCAARO CC[NH+]1CCN(Cc2ncnn2-c2cccnc2)CC1 ZINC000670458845 545236354 /nfs/dbraw/zinc/23/63/54/545236354.db2.gz QQVAOBLIOGFPOI-UHFFFAOYSA-N 1 0 272.356 0.800 50 0 CCAARO Cc1csc(CNC(=O)[C@@H]([NH3+])Cc2cnc[nH]2)n1 ZINC000670460695 545236728 /nfs/dbraw/zinc/23/67/28/545236728.db2.gz RHKIGZPGMKTOAZ-VIFPVBQESA-N 1 0 265.342 0.361 50 0 CCAARO Cn1ccnc1CC[NH+]1CCC2(CC1)CN(C)C(=O)CO2 ZINC000670471758 545237355 /nfs/dbraw/zinc/23/73/55/545237355.db2.gz RQIDJKMBFJTYJL-UHFFFAOYSA-N 1 0 292.383 0.286 50 0 CCAARO CCOC(=O)N1CCC([NH+]2CCC(C(N)=O)CC2)CC1 ZINC000000757690 528951319 /nfs/dbraw/zinc/95/13/19/528951319.db2.gz NEPNERQWLFMMSJ-UHFFFAOYSA-N 1 0 283.372 0.805 50 0 CCAARO O=C(Nc1ccc[nH]c1=O)[C@]12C[NH2+]C[C@H]1COCC2 ZINC000685943329 545871004 /nfs/dbraw/zinc/87/10/04/545871004.db2.gz YYPYMEZTECQCEW-TVQRCGJNSA-N 1 0 263.297 0.352 50 0 CCAARO [NH3+][C@H]1COC[C@H]1Oc1cnn(Cc2ccon2)c1 ZINC000685942364 545871262 /nfs/dbraw/zinc/87/12/62/545871262.db2.gz JOJNKBXLLWZBJU-WDEREUQCSA-N 1 0 250.258 0.024 50 0 CCAARO C[N@@H+](Cc1ccc(O)c(F)c1)C[C@H](O)CN1CCOCC1 ZINC000874435473 616167223 /nfs/dbraw/zinc/16/72/23/616167223.db2.gz UVMNFJMFSDYUEQ-ZDUSSCGKSA-N 1 0 298.358 0.656 50 0 CCAARO CN(C)S(=O)(=O)N(C)C[C@H]1Cc2ccccc2CN1C ZINC000952981056 616514414 /nfs/dbraw/zinc/51/44/14/616514414.db2.gz UBJGGZDALXVBNG-CQSZACIVSA-N 1 0 297.424 0.781 50 0 CCAARO CNC(=O)[C@@H]1CCN(C(=O)CCC[NH+]2CCCCC2)C1 ZINC000952982612 616824167 /nfs/dbraw/zinc/82/41/67/616824167.db2.gz PXBAMAITAVAEJY-CYBMUJFWSA-N 1 0 281.400 0.847 50 0 CCAARO CC(C)n1cnnc1CCNC(=O)C[C@@H]1CC[NH2+]C1 ZINC000299787745 632875830 /nfs/dbraw/zinc/87/58/30/632875830.db2.gz XUBILKGPAOGDSM-NSHDSACASA-N 1 0 265.361 0.517 50 0 CCAARO CC(C)/C=C/C(=O)N1CC[C@@H]([NH+]2CCN(C)CC2)[C@H](O)C1 ZINC000019228888 650994926 /nfs/dbraw/zinc/99/49/26/650994926.db2.gz GTNGYCAKHCSXNL-DPOFCPOHSA-N 1 0 295.427 0.408 50 0 CCAARO COc1c(F)cc(NC(=O)[C@H]2C[NH2+]CCO2)cc1F ZINC000187388250 648697568 /nfs/dbraw/zinc/69/75/68/648697568.db2.gz SIIXREVLHICOGU-SNVBAGLBSA-N 1 0 272.251 0.900 50 0 CCAARO COc1ccc(C(=O)N2CC[C@@H]([NH3+])[C@H](O)C2)cc1Cl ZINC000082109011 649588755 /nfs/dbraw/zinc/58/87/55/649588755.db2.gz FKSRZDNZJGYMDL-GHMZBOCLSA-N 1 0 284.743 0.883 50 0 CCAARO O=C(NCC[NH+]1CCCC1)[C@@H]1CCCCn2nnnc21 ZINC000097638061 649840074 /nfs/dbraw/zinc/84/00/74/649840074.db2.gz KOURREFFXYCGPC-LLVKDONJSA-N 1 0 278.360 0.153 50 0 CCAARO C[C@@H](CNS(=O)(=O)C1CC1)[NH2+]CC1(CO)CCCC1 ZINC000828686794 816338581 /nfs/dbraw/zinc/33/85/81/816338581.db2.gz WSYWVALRKXLZJX-NSHDSACASA-N 1 0 290.429 0.599 50 0 CCAARO Cc1n[nH]cc1CN(C)C(=O)CN(C)C1CC[NH2+]CC1 ZINC000823666868 821530152 /nfs/dbraw/zinc/53/01/52/821530152.db2.gz JXQUIBSEGOPBHB-UHFFFAOYSA-N 1 0 279.388 0.360 50 0 CCAARO COCC1(C(=O)NCCC[N@@H+]2CCCC[C@H]2CO)CC1 ZINC000824347345 821627813 /nfs/dbraw/zinc/62/78/13/821627813.db2.gz WUDJRVSOKYCIDR-ZDUSSCGKSA-N 1 0 284.400 0.766 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)N2CCC(F)(F)CC2)C1 ZINC000826838836 821675003 /nfs/dbraw/zinc/67/50/03/821675003.db2.gz VGDBWMMMMSSAKT-JTQLQIEISA-N 1 0 289.326 0.441 50 0 CCAARO CN1C[C@@H](NC(=O)C[NH+]2CCCCCC2)CCC1=O ZINC000828007235 821720684 /nfs/dbraw/zinc/72/06/84/821720684.db2.gz XXECOPALVSQDRG-LBPRGKRZSA-N 1 0 267.373 0.599 50 0 CCAARO COc1cc(NCCC[N@@H+]2CCCC[C@@H]2CO)nc(N)n1 ZINC000828710791 821810789 /nfs/dbraw/zinc/81/07/89/821810789.db2.gz FPEKJHSEVUMFGJ-LLVKDONJSA-N 1 0 295.387 0.716 50 0 CCAARO CN(Cc1nnnn1C(C)(C)C)[C@H]1CC[N@H+](C)C1 ZINC000585095649 839594633 /nfs/dbraw/zinc/59/46/33/839594633.db2.gz URKLUDAFHQQYGF-JTQLQIEISA-N 1 0 252.366 0.564 50 0 CCAARO CN(Cc1nnnn1C(C)(C)C)[C@@H]1CC[N@H+](C)C1 ZINC000585095650 839597529 /nfs/dbraw/zinc/59/75/29/839597529.db2.gz URKLUDAFHQQYGF-SNVBAGLBSA-N 1 0 252.366 0.564 50 0 CCAARO C[C@H]1[C@H]([NH+](C)C)CCN1Cc1nnnn1C(C)(C)C ZINC000585116309 839605627 /nfs/dbraw/zinc/60/56/27/839605627.db2.gz PYRDJNYYBVYUSO-WDEREUQCSA-N 1 0 266.393 0.953 50 0 CCAARO NC(=O)[C@H]1C[N@H+](C[C@H]2CC3CCC2CC3)CCO1 ZINC000585116971 839605824 /nfs/dbraw/zinc/60/58/24/839605824.db2.gz NYQDIUHJMNGTGI-FIYWTHMPSA-N 1 0 252.358 0.999 50 0 CCAARO CCc1nsc(N2CC[NH2+][C@@H](c3cn[nH]c3)C2)n1 ZINC000952876563 841581165 /nfs/dbraw/zinc/58/11/65/841581165.db2.gz BDHIWKYHMABIFF-SECBINFHSA-N 1 0 264.358 0.975 50 0 CCAARO O=C(c1cnsn1)N1CCC([N@@H+]2CCC[C@@H](O)C2)CC1 ZINC000072148265 854028241 /nfs/dbraw/zinc/02/82/41/854028241.db2.gz GKSSQPUUXQBTHO-LLVKDONJSA-N 1 0 296.396 0.599 50 0 CCAARO C[NH+](C)CCOCCNC(=O)NC[C@H]1CCCO1 ZINC000095945722 185037977 /nfs/dbraw/zinc/03/79/77/185037977.db2.gz IZLIMPQLHVXHDE-LLVKDONJSA-N 1 0 259.350 0.043 50 0 CCAARO CC[C@H](CO)[NH+]1CCN(C(=O)Cc2ccccc2O)CC1 ZINC000095977881 185051931 /nfs/dbraw/zinc/05/19/31/185051931.db2.gz RQPCAKPNWXUISE-CQSZACIVSA-N 1 0 292.379 0.850 50 0 CCAARO CC(C)n1cnc(S(=O)(=O)N2CCCC[C@H]2C[NH3+])c1 ZINC000095996591 185061308 /nfs/dbraw/zinc/06/13/08/185061308.db2.gz JJESOZCBMVKERO-NSHDSACASA-N 1 0 286.401 0.966 50 0 CCAARO C[NH+]1CCC(NC(=O)Nc2nc3ccccn3n2)CC1 ZINC000096004074 185061837 /nfs/dbraw/zinc/06/18/37/185061837.db2.gz HGNFFIQRHKKREA-UHFFFAOYSA-N 1 0 274.328 0.945 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)CC2([NH3+])CCC2)C1 ZINC000094294611 349566099 /nfs/dbraw/zinc/56/60/99/349566099.db2.gz DNMJGBFGGINXEZ-LLVKDONJSA-N 1 0 253.346 0.385 50 0 CCAARO CCc1cnc(N)nc1N1CCC[C@@](CO)(C[NH+](C)C)C1 ZINC000095366182 349603016 /nfs/dbraw/zinc/60/30/16/349603016.db2.gz KSHYKWZKNCRPOZ-OAHLLOKOSA-N 1 0 293.415 0.762 50 0 CCAARO Cc1nc[nH]c1C[N@@H+]1CC[C@@H]2OCc3cnnn3[C@H]2C1 ZINC000299794693 282139949 /nfs/dbraw/zinc/13/99/49/282139949.db2.gz LWEDCDWZJDWVPU-STQMWFEESA-N 1 0 274.328 0.655 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CCC(=O)NCc1nc(C(N)=O)no1 ZINC000095386647 349606520 /nfs/dbraw/zinc/60/65/20/349606520.db2.gz CQWWGEYCFLLGTG-SECBINFHSA-N 1 0 295.343 0.049 50 0 CCAARO O=S1(=O)C[C@H](N2CCCCC2)[C@H]([NH2+]CC2CC2)C1 ZINC000095397273 349607449 /nfs/dbraw/zinc/60/74/49/349607449.db2.gz SNEMRHZCEQAYGH-OLZOCXBDSA-N 1 0 272.414 0.638 50 0 CCAARO C[C@@H]1CCC[N@H+](CCNC(=O)c2cccc(=O)n2C)C1 ZINC000095441083 349611610 /nfs/dbraw/zinc/61/16/10/349611610.db2.gz PODCCUHILFWNBO-GFCCVEGCSA-N 1 0 277.368 0.847 50 0 CCAARO CS(=O)(=O)NCC[N@@H+]1CC[C@H]2OCCC[C@@H]2C1 ZINC000095971037 349615700 /nfs/dbraw/zinc/61/57/00/349615700.db2.gz OJIUFYQIVARVHC-GHMZBOCLSA-N 1 0 262.375 0.037 50 0 CCAARO COC[C@H]([NH2+]CC(=O)N1CCN(C)CC1)c1ccccc1 ZINC000097033206 185156070 /nfs/dbraw/zinc/15/60/70/185156070.db2.gz GBPXJMPXXMACKK-HNNXBMFYSA-N 1 0 291.395 0.738 50 0 CCAARO Cn1nccc1CCC(=O)N1CCCC[C@H]1C[NH3+] ZINC000097272383 349636495 /nfs/dbraw/zinc/63/64/95/349636495.db2.gz QQCQHIDDJBTQQM-LBPRGKRZSA-N 1 0 250.346 0.693 50 0 CCAARO Cc1nc(C[NH+]2CCC3(C[C@@H](O)CO3)CC2)c[nH]1 ZINC000097773075 349648030 /nfs/dbraw/zinc/64/80/30/349648030.db2.gz NLZKMUXFNCGINZ-GFCCVEGCSA-N 1 0 251.330 0.834 50 0 CCAARO CN(C)c1ccc(CCNC(=O)C[C@H]2COCC[NH2+]2)cc1 ZINC000097515014 349642671 /nfs/dbraw/zinc/64/26/71/349642671.db2.gz DGSUJSUPJNGHEZ-AWEZNQCLSA-N 1 0 291.395 0.790 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)N(C)CC1CCOCC1 ZINC000104197420 349711321 /nfs/dbraw/zinc/71/13/21/349711321.db2.gz DBIJDOBDFPDOLS-NSHDSACASA-N 1 0 260.403 0.952 50 0 CCAARO CC(C)n1cc(S(=O)(=O)N[C@@H]2C[N@H+](C)C[C@H]2C)cn1 ZINC000107058902 349735912 /nfs/dbraw/zinc/73/59/12/349735912.db2.gz IPWWKZCXGDIFQK-ZYHUDNBSSA-N 1 0 286.401 0.692 50 0 CCAARO CS(=O)(=O)NCC1CC[NH+](C[C@@H]2CCCO2)CC1 ZINC000253417526 352534646 /nfs/dbraw/zinc/53/46/46/352534646.db2.gz YAFAWIILOCJXQM-LBPRGKRZSA-N 1 0 276.402 0.427 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCC[C@H](c2ccnc(C)n2)C1 ZINC000601831636 362405040 /nfs/dbraw/zinc/40/50/40/362405040.db2.gz AKFISSLMTKXODO-STQMWFEESA-N 1 0 265.357 0.972 50 0 CCAARO C[NH2+]C[C@H]1CCCN1S(=O)(=O)N1CCC[C@H](C)C1 ZINC000133182069 290730021 /nfs/dbraw/zinc/73/00/21/290730021.db2.gz SGWWLJFBNMMEFZ-NWDGAFQWSA-N 1 0 275.418 0.647 50 0 CCAARO CC1(C)CC2(CC(C)(C)[NH2+]1)OC(=O)NN[C@@]2(C)O ZINC000000968734 347952400 /nfs/dbraw/zinc/95/24/00/347952400.db2.gz RSVPJRJEYASMGR-NSHDSACASA-N 1 0 257.334 0.619 50 0 CCAARO COc1ccc(C(=O)NCC[NH+](C)C)cc1OC ZINC000000432966 347947544 /nfs/dbraw/zinc/94/75/44/347947544.db2.gz MCMBEUCJLGSNPH-UHFFFAOYSA-N 1 0 252.314 0.995 50 0 CCAARO NC(=O)Cc1ccc(OC[C@@H](O)C[NH+]2CCCCC2)cc1 ZINC000004105085 347989191 /nfs/dbraw/zinc/98/91/91/347989191.db2.gz JIGZKHMXFBKYLR-AWEZNQCLSA-N 1 0 292.379 0.940 50 0 CCAARO CC[C@@H](CO)[NH2+]Cc1ccc(OCC(N)=O)cc1 ZINC000004644049 347999301 /nfs/dbraw/zinc/99/93/01/347999301.db2.gz QRCWNKPBMWAEAE-NSHDSACASA-N 1 0 252.314 0.411 50 0 CCAARO C[NH+](C)CCNC(=S)NC(=O)c1cccs1 ZINC000003229916 347979505 /nfs/dbraw/zinc/97/95/05/347979505.db2.gz MXMLHTCGDUKLMR-UHFFFAOYSA-N 1 0 257.384 0.914 50 0 CCAARO CCN1CC[NH+](C[C@]2(O)CCCN(CC3CC3)C2=O)CC1 ZINC000019225460 348058327 /nfs/dbraw/zinc/05/83/27/348058327.db2.gz ZEWRFWBNEJHFDT-MRXNPFEDSA-N 1 0 295.427 0.387 50 0 CCAARO CCOc1ccc(C[NH2+]C23CN4CN(CN(C4)C2)C3)cc1 ZINC000019324592 348059665 /nfs/dbraw/zinc/05/96/65/348059665.db2.gz PDCISGKZFDGSHO-UHFFFAOYSA-N 1 0 288.395 0.733 50 0 CCAARO OCCN1CC[NH+](C[C@@H](O)COCc2ccccc2)CC1 ZINC000019419240 348062298 /nfs/dbraw/zinc/06/22/98/348062298.db2.gz QZBVIGCIUHSXKF-MRXNPFEDSA-N 1 0 294.395 0.174 50 0 CCAARO Cc1cc(NC(=O)CSc2nc(N)cc(N)[nH+]2)on1 ZINC000031820375 348127865 /nfs/dbraw/zinc/12/78/65/348127865.db2.gz UYZSGDDRXBAIFK-UHFFFAOYSA-N 1 0 280.313 0.668 50 0 CCAARO CS(=O)(=O)N1CCC([NH2+]Cc2ccccn2)CC1 ZINC000030656550 348119221 /nfs/dbraw/zinc/11/92/21/348119221.db2.gz QDYLGHILQQYFFC-UHFFFAOYSA-N 1 0 269.370 0.595 50 0 CCAARO COCCNC(=O)NC(=O)C[N@H+](C)[C@H](C)C(C)(C)C ZINC000027134105 348096634 /nfs/dbraw/zinc/09/66/34/348096634.db2.gz ZPWBSGSOKJNMKA-SNVBAGLBSA-N 1 0 273.377 0.825 50 0 CCAARO Cc1c(C(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)cnn1C ZINC000032269544 348132140 /nfs/dbraw/zinc/13/21/40/348132140.db2.gz BARXVKOLGDJJJR-ZDUSSCGKSA-N 1 0 294.399 0.815 50 0 CCAARO NC(=O)c1ccc(S(=O)(=O)N2CCC(C[NH3+])CC2)cc1 ZINC000036296740 348164399 /nfs/dbraw/zinc/16/43/99/348164399.db2.gz RASGXVNIMBTKGW-UHFFFAOYSA-N 1 0 297.380 0.145 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccccc1O ZINC000036360910 348166775 /nfs/dbraw/zinc/16/67/75/348166775.db2.gz DYEADKGEKBXIGU-UHFFFAOYSA-N 1 0 251.286 0.009 50 0 CCAARO COc1ccc(F)cc1[C@H](C)NC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037043576 348183749 /nfs/dbraw/zinc/18/37/49/348183749.db2.gz WSPIYGYIVBKHAH-PTOFAABTSA-N 1 0 282.315 0.734 50 0 CCAARO Cc1ccccc1C[C@H](C)NC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037767125 348202251 /nfs/dbraw/zinc/20/22/51/348202251.db2.gz MDDQXSPSXYZJQL-UBHSHLNASA-N 1 0 262.353 0.765 50 0 CCAARO CC[NH+]1CCN(CCNC(=O)c2cc(C3CC3)n[nH]2)CC1 ZINC000042592567 348286391 /nfs/dbraw/zinc/28/63/91/348286391.db2.gz UNPUUAYFRNSKKV-UHFFFAOYSA-N 1 0 291.399 0.654 50 0 CCAARO O=C(NC1CCN(c2ccccn2)CC1)[C@H]1C[NH2+]CCO1 ZINC000043708440 348313579 /nfs/dbraw/zinc/31/35/79/348313579.db2.gz MBAWKGADMSGQER-CYBMUJFWSA-N 1 0 290.367 0.155 50 0 CCAARO CC(=O)N(C)CC(=O)N[C@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000046997392 348369276 /nfs/dbraw/zinc/36/92/76/348369276.db2.gz XILCCUSNFPKDJS-NWDGAFQWSA-N 1 0 253.346 0.208 50 0 CCAARO CC(C)c1nn(C)cc1C[NH2+]CCCNS(C)(=O)=O ZINC000051187396 348487035 /nfs/dbraw/zinc/48/70/35/348487035.db2.gz DBFIJCDYSIMKQJ-UHFFFAOYSA-N 1 0 288.417 0.572 50 0 CCAARO O=c1cc(C[N@H+]2CCC[C@@H]2CO)nc2ccccn12 ZINC000050115097 348467224 /nfs/dbraw/zinc/46/72/24/348467224.db2.gz KOUCZDAKDZTGFM-GFCCVEGCSA-N 1 0 259.309 0.651 50 0 CCAARO CCOC(=O)c1ccc(N2CC[NH+](CCCO)CC2)nc1 ZINC000051878350 348497739 /nfs/dbraw/zinc/49/77/39/348497739.db2.gz LKEXCIXQMFCRAF-UHFFFAOYSA-N 1 0 293.367 0.763 50 0 CCAARO Cc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C2)cc1F ZINC000052093411 348504221 /nfs/dbraw/zinc/50/42/21/348504221.db2.gz WUDGIFMRWZURBB-SECBINFHSA-N 1 0 258.318 0.774 50 0 CCAARO O=C(N[C@@H]1CC[N@@H+](C2CC2)C1)c1cnc2ccccn2c1=O ZINC000057554005 348611145 /nfs/dbraw/zinc/61/11/45/348611145.db2.gz MPCODIIXPRFLOI-LLVKDONJSA-N 1 0 298.346 0.661 50 0 CCAARO O=C(N[C@H]1CC[N@@H+](C2CC2)C1)c1ccnc(-n2cncn2)c1 ZINC000057554679 348611472 /nfs/dbraw/zinc/61/14/72/348611472.db2.gz XLJSITDXNNZDHG-LBPRGKRZSA-N 1 0 298.350 0.629 50 0 CCAARO Cc1cc(N)n(CC(=O)N2[C@@H]3CC[C@H]2C[NH2+]CC3)n1 ZINC000065405755 348714382 /nfs/dbraw/zinc/71/43/82/348714382.db2.gz ACIGKYPGXJYAST-MNOVXSKESA-N 1 0 263.345 0.127 50 0 CCAARO CC(C)[C@@H](Cn1ccnc1)[NH2+]CC(=O)Nc1cnccn1 ZINC000065405861 348714569 /nfs/dbraw/zinc/71/45/69/348714569.db2.gz AUAHNSXDMNYXMW-GFCCVEGCSA-N 1 0 288.355 0.926 50 0 CCAARO C[C@@H](Cn1cccn1)NC(=O)N1CCC[N@H+](C)CC1 ZINC000065415590 348715180 /nfs/dbraw/zinc/71/51/80/348715180.db2.gz YRURDMQKMIKVOM-LBPRGKRZSA-N 1 0 265.361 0.619 50 0 CCAARO COc1c(C[NH2+]CCNc2ncccn2)c(C)nn1C ZINC000065476335 348718441 /nfs/dbraw/zinc/71/84/41/348718441.db2.gz LRLHBXNYLMNFSF-UHFFFAOYSA-N 1 0 276.344 0.729 50 0 CCAARO C[N@@H+]1C[C@H](NC(=O)c2onc3ccccc32)C[C@H]1CO ZINC000065468470 348718712 /nfs/dbraw/zinc/71/87/12/348718712.db2.gz NOHQSMSRGONULL-ZJUUUORDSA-N 1 0 275.308 0.623 50 0 CCAARO COCC(=O)N1CCC[C@H](C(=O)NCC[NH+]2CCCC2)C1 ZINC000065497645 348719463 /nfs/dbraw/zinc/71/94/63/348719463.db2.gz GMHNGLKTKULDLF-ZDUSSCGKSA-N 1 0 297.399 0.083 50 0 CCAARO COC(=O)CN1CCC([NH2+][C@@H]2CCSC2)CC1 ZINC000065525929 348720311 /nfs/dbraw/zinc/72/03/11/348720311.db2.gz FZMNGLGJXRWJGP-LLVKDONJSA-N 1 0 258.387 0.719 50 0 CCAARO C[C@@H]([NH3+])CCNS(=O)(=O)c1ccc(F)cc1F ZINC000063171257 348680632 /nfs/dbraw/zinc/68/06/32/348680632.db2.gz DKJFFOFADYTILF-SSDOTTSWSA-N 1 0 264.297 0.980 50 0 CCAARO CCC[N@H+](CCO)C[C@H](O)COc1ccc2c(c1)OCO2 ZINC000063499749 348686717 /nfs/dbraw/zinc/68/67/17/348686717.db2.gz QYGPWGWSOKVYAC-LBPRGKRZSA-N 1 0 297.351 0.859 50 0 CCAARO O=C(C[N@@H+]1CCC[C@@H](C(=O)NC2CC2)C1)N1CCCCC1 ZINC000065251998 348708763 /nfs/dbraw/zinc/70/87/63/348708763.db2.gz BLWJRTQPYUDYPB-CYBMUJFWSA-N 1 0 293.411 0.990 50 0 CCAARO Cc1n[nH]c(CCC(=O)N2C[C@H]([NH+](C)C)C[C@H]2CO)c1C ZINC000065369807 348711892 /nfs/dbraw/zinc/71/18/92/348711892.db2.gz OTLVVQVQEFVQIG-OLZOCXBDSA-N 1 0 294.399 0.483 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cnc(C(C)(C)C)nc1 ZINC000067432692 348774136 /nfs/dbraw/zinc/77/41/36/348774136.db2.gz RZDZMVHFAVOSCJ-NEPJUHHUSA-N 1 0 291.399 0.422 50 0 CCAARO O=C(Nn1cnnc1)[C@@H]1CCC[N@H+](Cc2ccco2)C1 ZINC000067726609 348783328 /nfs/dbraw/zinc/78/33/28/348783328.db2.gz PSQFPOCJESUNTE-LLVKDONJSA-N 1 0 275.312 0.853 50 0 CCAARO Cc1cc(C)n(C[C@H](C)[NH2+]CCN(C)S(C)(=O)=O)n1 ZINC000067769869 348784246 /nfs/dbraw/zinc/78/42/46/348784246.db2.gz PCIOJGFPCGUWPE-NSHDSACASA-N 1 0 288.417 0.369 50 0 CCAARO C[C@@H](CCN(C)C(=O)CS(C)(=O)=O)[NH+]1CCCC1 ZINC000067770083 348784262 /nfs/dbraw/zinc/78/42/62/348784262.db2.gz NMXPRJLFUCMLMI-NSHDSACASA-N 1 0 276.402 0.364 50 0 CCAARO CC(C)=CC(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)NC(C)C ZINC000067804959 348786124 /nfs/dbraw/zinc/78/61/24/348786124.db2.gz DVMYPNCXQVFFAG-QWRGUYRKSA-N 1 0 253.346 0.405 50 0 CCAARO CC(C)NC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1ccncc1 ZINC000067851269 348787573 /nfs/dbraw/zinc/78/75/73/348787573.db2.gz LBOJMMKRPSPFAU-NEPJUHHUSA-N 1 0 276.340 0.148 50 0 CCAARO COc1cccc(CCNC(=O)[C@@H]2C[C@H]([NH3+])CN2C)c1 ZINC000067868960 348788261 /nfs/dbraw/zinc/78/82/61/348788261.db2.gz NFWZHMADCFXIOR-JSGCOSHPSA-N 1 0 277.368 0.385 50 0 CCAARO Cc1ccc(C2(O)CC[NH+](C[C@H]3CNC(=O)O3)CC2)nc1 ZINC000067908937 348790532 /nfs/dbraw/zinc/79/05/32/348790532.db2.gz ZTYITBRTYPRUTM-GFCCVEGCSA-N 1 0 291.351 0.782 50 0 CCAARO [NH3+]C[C@H](c1cnc(C(F)(F)F)nc1)N1CCOCC1 ZINC000066339737 348739972 /nfs/dbraw/zinc/73/99/72/348739972.db2.gz ANPTUIJETQUQQQ-SECBINFHSA-N 1 0 276.262 0.827 50 0 CCAARO O=C(C[N@@H+]1CCCC[C@H]1Cn1cccn1)N1CCNC1=O ZINC000069632337 348856539 /nfs/dbraw/zinc/85/65/39/348856539.db2.gz NWZFAUPZBBZWAU-LBPRGKRZSA-N 1 0 291.355 0.289 50 0 CCAARO Cn1cc(C(=O)N2CC[NH+](C[C@H](O)C(C)(C)C)CC2)cn1 ZINC000069771639 348860822 /nfs/dbraw/zinc/86/08/22/348860822.db2.gz HZFIPJMZUGSNLI-ZDUSSCGKSA-N 1 0 294.399 0.585 50 0 CCAARO C[NH+](C)C[C@H]1CN(CC(=O)NC2CCCC2)CCO1 ZINC000069840379 348863288 /nfs/dbraw/zinc/86/32/88/348863288.db2.gz YFNAKLFMRWKDLC-ZDUSSCGKSA-N 1 0 269.389 0.308 50 0 CCAARO CC[C@H]1C[N@H+](CCC(=O)N(C)C)CCN1CCOC ZINC000069840637 348863301 /nfs/dbraw/zinc/86/33/01/348863301.db2.gz QYVOUELGXNBDTE-ZDUSSCGKSA-N 1 0 271.405 0.507 50 0 CCAARO CC(C)[N@@H+](CC(=O)NCc1ccccn1)C[C@H](C)O ZINC000069879524 348865627 /nfs/dbraw/zinc/86/56/27/348865627.db2.gz ICPUYDLXSNAUTI-LBPRGKRZSA-N 1 0 265.357 0.789 50 0 CCAARO C[C@H]([NH2+]CCC(=O)N1CCOCC1)[C@H](C)n1cccn1 ZINC000069920192 348866039 /nfs/dbraw/zinc/86/60/39/348866039.db2.gz WWHPYIIWBHVEBL-STQMWFEESA-N 1 0 280.372 0.671 50 0 CCAARO Cc1cnn(C[C@H]2CCC[N@@H+]2C[C@H](O)Cn2cccn2)c1 ZINC000070040161 348870501 /nfs/dbraw/zinc/87/05/01/348870501.db2.gz CWUCRLACRHTBTM-CABCVRRESA-N 1 0 289.383 0.914 50 0 CCAARO [NH3+][C@@H]1CCCN(c2cc(N3CCOCC3)ncn2)C1 ZINC000071383296 348908823 /nfs/dbraw/zinc/90/88/23/348908823.db2.gz JYIUJTXFRRPARW-LLVKDONJSA-N 1 0 263.345 0.241 50 0 CCAARO CS(=O)(=O)CCC[NH2+][C@@H]1CCCN(c2cccnn2)C1 ZINC000071859724 348911892 /nfs/dbraw/zinc/91/18/92/348911892.db2.gz AVVUWEYARAAHEU-GFCCVEGCSA-N 1 0 298.412 0.470 50 0 CCAARO Cc1cnn(CC[NH2+]CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000072253101 348917015 /nfs/dbraw/zinc/91/70/15/348917015.db2.gz GOOJHQZLKWASST-STQMWFEESA-N 1 0 280.372 0.417 50 0 CCAARO O=C(COCC1CC1)N1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000072269409 348918141 /nfs/dbraw/zinc/91/81/41/348918141.db2.gz DCKDNIOLDRPWGG-KGLIPLIRSA-N 1 0 282.384 0.471 50 0 CCAARO O=C(C1CCOCC1)N1CC[NH+]([C@@H]2CCC[C@H]2O)CC1 ZINC000072269299 348918181 /nfs/dbraw/zinc/91/81/81/348918181.db2.gz CULIJESRZKYVHB-ZIAGYGMSSA-N 1 0 282.384 0.471 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CCC(=O)NC(C)(C)C)C[C@H]1C ZINC000072279677 348919394 /nfs/dbraw/zinc/91/93/94/348919394.db2.gz MEOZEFQDBVZOIU-CHWSQXEVSA-N 1 0 285.432 0.678 50 0 CCAARO C[N@@H+]1CC[C@@H](C(=O)N2CCCN(c3cccnn3)CC2)C1 ZINC000075603323 349040935 /nfs/dbraw/zinc/04/09/35/349040935.db2.gz KKYPBIMOPSQNGW-CYBMUJFWSA-N 1 0 289.383 0.467 50 0 CCAARO CCCn1nc2c(cc1=O)C[N@@H+](CCn1cncn1)CC2 ZINC000076064552 349067286 /nfs/dbraw/zinc/06/72/86/349067286.db2.gz NDKAMNXLMBPREU-UHFFFAOYSA-N 1 0 288.355 0.303 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)CCCOCc2ccccc2)C[C@H]1O ZINC000082114735 349291171 /nfs/dbraw/zinc/29/11/71/349291171.db2.gz FGBYUIIJEJNZMB-HUUCEWRRSA-N 1 0 292.379 0.904 50 0 CCAARO CC(=O)N(Cc1noc(C2CC2)n1)[C@@H]1CC[NH2+]C1 ZINC000082160359 349291845 /nfs/dbraw/zinc/29/18/45/349291845.db2.gz LYQQMOYQIRSBNA-SNVBAGLBSA-N 1 0 250.302 0.657 50 0 CCAARO CSCCC(=O)N1CC[NH+]([C@H]2CCC[C@H]2O)CC1 ZINC000083990606 349313121 /nfs/dbraw/zinc/31/31/21/349313121.db2.gz AAGDLRVHJFMHGR-NWDGAFQWSA-N 1 0 272.414 0.797 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2cc(C)n[nH]2)CC1 ZINC000089568627 349394224 /nfs/dbraw/zinc/39/42/24/349394224.db2.gz CKZKTYKPTQWSER-UHFFFAOYSA-N 1 0 280.372 0.806 50 0 CCAARO COC[C@H](O)C[N@H+](C)C[C@H](O)c1ccc(F)cc1 ZINC000089340106 349382180 /nfs/dbraw/zinc/38/21/80/349382180.db2.gz FWXKOSUEYPFCKF-OLZOCXBDSA-N 1 0 257.305 0.798 50 0 CCAARO O=C([C@H]1CNC(=O)N1)N1CC[NH+](CC2CCCCC2)CC1 ZINC000089818343 349408504 /nfs/dbraw/zinc/40/85/04/349408504.db2.gz LFJJLGMHQKWFPW-CYBMUJFWSA-N 1 0 294.399 0.392 50 0 CCAARO COC[C@H]1CCC[N@H+](CCCOC(=O)NC(N)=O)C1 ZINC000089409927 349384643 /nfs/dbraw/zinc/38/46/43/349384643.db2.gz FFBABHPJUZQAQK-JTQLQIEISA-N 1 0 273.333 0.540 50 0 CCAARO CC[C@@H]1CN(C(=O)CN2CSCC2=O)C[C@@H]1[NH+](C)C ZINC000089948417 349415999 /nfs/dbraw/zinc/41/59/99/349415999.db2.gz BPTRSMSBGIZEHD-MNOVXSKESA-N 1 0 285.413 0.318 50 0 CCAARO CNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCO2)[NH+](C)C ZINC000090607267 180012391 /nfs/dbraw/zinc/01/23/91/180012391.db2.gz UDHFWGPUCALJQV-GFCCVEGCSA-N 1 0 291.351 0.086 50 0 CCAARO C[C@@H]([NH2+][C@H]1CCN(C)C1=O)C1(N2CCOCC2)CCCC1 ZINC000126034217 350136479 /nfs/dbraw/zinc/13/64/79/350136479.db2.gz YQPZUDBHIXAIGZ-KGLIPLIRSA-N 1 0 295.427 0.840 50 0 CCAARO NC(=O)[C@@H]1CCC[N@H+](CCNc2cc(C3CC3)ncn2)C1 ZINC000091445019 180156410 /nfs/dbraw/zinc/15/64/10/180156410.db2.gz LNVBVVHKHOBGIZ-GFCCVEGCSA-N 1 0 289.383 0.963 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)N2CCN(Cc3ccccn3)CC2)C1 ZINC000091544579 180185882 /nfs/dbraw/zinc/18/58/82/180185882.db2.gz PWJMMHADEKKKLT-UONOGXRCSA-N 1 0 288.395 0.853 50 0 CCAARO Cc1c[nH]c(CN2CC[N@@H+](C)[C@]3(C2)CCNC(=O)CC3)n1 ZINC000091657112 180217912 /nfs/dbraw/zinc/21/79/12/180217912.db2.gz PBXPJZRVPPPGKV-HNNXBMFYSA-N 1 0 291.399 0.504 50 0 CCAARO Cc1cc(C)c2[nH]c(C[NH2+][C@@H](CO)C(N)=O)cc(=O)c2c1 ZINC000091677836 180225086 /nfs/dbraw/zinc/22/50/86/180225086.db2.gz FVSXXBXMWCENBF-LBPRGKRZSA-N 1 0 289.335 0.081 50 0 CCAARO Cc1cc(NCCN2CCCOC2=O)nc(N)[nH+]1 ZINC000091679066 180225496 /nfs/dbraw/zinc/22/54/96/180225496.db2.gz XYYMAFVNEVPELL-UHFFFAOYSA-N 1 0 251.290 0.621 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2ccc(OCC(N)=O)cc2)C1 ZINC000133063204 350324126 /nfs/dbraw/zinc/32/41/26/350324126.db2.gz WAKBVFNCUFUDCO-GFCCVEGCSA-N 1 0 291.351 0.375 50 0 CCAARO CC[N@H+](CCO)C[C@@H]1CN(Cc2nc(C)c[nH]2)C[C@@H]1CO ZINC000092020869 180308218 /nfs/dbraw/zinc/30/82/18/180308218.db2.gz HFMNUNKZIQDBLU-ZIAGYGMSSA-N 1 0 296.415 0.073 50 0 CCAARO Cn1ccc2c1cccc2C[N@@H+]1CCN2CCNC(=O)[C@H]2C1 ZINC000106264267 186105981 /nfs/dbraw/zinc/10/59/81/186105981.db2.gz AAWCPEUYULGCAM-MRXNPFEDSA-N 1 0 298.390 0.794 50 0 CCAARO Cn1cncc1C[NH2+]C[C@@H]1CN(C2CC2)CCO1 ZINC000106379589 186111328 /nfs/dbraw/zinc/11/13/28/186111328.db2.gz CXWXLHXICTYHMA-CYBMUJFWSA-N 1 0 250.346 0.373 50 0 CCAARO O=C(NC[C@@H]1CCCc2ccccc21)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000151802733 350511037 /nfs/dbraw/zinc/51/10/37/350511037.db2.gz CYNFSSNDNZDFCD-YDHLFZDLSA-N 1 0 274.364 0.946 50 0 CCAARO Cc1ccc([C@H](O)CNC(=O)[C@@H]2C[NH2+]CCO2)cc1 ZINC000151916451 350513977 /nfs/dbraw/zinc/51/39/77/350513977.db2.gz ZKNXHJSSIKRPGS-OLZOCXBDSA-N 1 0 264.325 0.133 50 0 CCAARO C[C@@H]1CN(C(=O)c2cc(C(N)=O)cs2)C[C@H](C)[NH2+]1 ZINC000153946053 350569292 /nfs/dbraw/zinc/56/92/92/350569292.db2.gz KTECJNIICMGPLS-OCAPTIKFSA-N 1 0 267.354 0.669 50 0 CCAARO CC[C@@H]1C(=O)NCCN1C(=O)C[C@H]([NH3+])c1ccccc1 ZINC000110689886 186313542 /nfs/dbraw/zinc/31/35/42/186313542.db2.gz VJGKVUAWEFSNPR-QWHCGFSZSA-N 1 0 275.352 0.814 50 0 CCAARO CCc1cc(C(=O)N2CCN(CCO)[C@@H](C)C2)[nH]n1 ZINC000170085797 350842027 /nfs/dbraw/zinc/84/20/27/350842027.db2.gz RVLWPPJOWGFDCY-JTQLQIEISA-N 1 0 266.345 0.111 50 0 CCAARO Cn1nccc1C1CCN(C(=O)[C@H]2C[NH2+]CCO2)CC1 ZINC000188157044 351576226 /nfs/dbraw/zinc/57/62/26/351576226.db2.gz GMFNSLIVRNBJER-CYBMUJFWSA-N 1 0 278.356 0.115 50 0 CCAARO COC(=O)[C@H](NC(=O)C[NH+](C)C)c1ccsc1 ZINC000188879959 351636556 /nfs/dbraw/zinc/63/65/56/351636556.db2.gz UCUVWVDGVNADSG-SNVBAGLBSA-N 1 0 256.327 0.640 50 0 CCAARO [NH3+]C[C@@H](NC(=O)[C@@H]1CCC(=O)N1)C1CCCCC1 ZINC000121988625 187008869 /nfs/dbraw/zinc/00/88/69/187008869.db2.gz QEKIVWVYCKXZLI-WDEREUQCSA-N 1 0 253.346 0.289 50 0 CCAARO CN(C(=O)CC1([NH3+])CCC1)[C@@H]1CCC[C@@H]1S(C)(=O)=O ZINC000195543654 351918227 /nfs/dbraw/zinc/91/82/27/351918227.db2.gz XBBXMZUWEXTNLR-MNOVXSKESA-N 1 0 288.413 0.682 50 0 CCAARO COC(=O)CSCCNC(=O)[C@H]1CCCCC[C@@H]1[NH3+] ZINC000225437130 352004553 /nfs/dbraw/zinc/00/45/53/352004553.db2.gz JJDAFLGYHMPRHW-QWRGUYRKSA-N 1 0 288.413 0.916 50 0 CCAARO Cn1cc([C@@H]2CCC[N@@H+]2C[C@@H](O)CN2CCOCC2)cn1 ZINC000229814592 352096907 /nfs/dbraw/zinc/09/69/07/352096907.db2.gz ZGAGGOGYXGQUKD-GJZGRUSLSA-N 1 0 294.399 0.250 50 0 CCAARO C[C@@H](C(=O)[O-])[NH+]1CCN(CC[N@H+]2[C@H](C)CC[C@@H]2C)CC1 ZINC000237606486 352274899 /nfs/dbraw/zinc/27/48/99/352274899.db2.gz HFEOPDDZJAJPQW-MJBXVCDLSA-N 1 0 283.416 0.950 50 0 CCAARO Cc1noc(C)c1CN1CCN(C(=O)[C@@H]2CC[NH2+]C2)CC1 ZINC000237606244 352274974 /nfs/dbraw/zinc/27/49/74/352274974.db2.gz LQUCKRTYWPXTTN-CYBMUJFWSA-N 1 0 292.383 0.545 50 0 CCAARO C[C@H](C(=O)[O-])[NH+]1CCN(CC[N@H+]2[C@H](C)CC[C@@H]2C)CC1 ZINC000237606519 352275216 /nfs/dbraw/zinc/27/52/16/352275216.db2.gz HFEOPDDZJAJPQW-HZSPNIEDSA-N 1 0 283.416 0.950 50 0 CCAARO CN(CCN1CCCC1=O)C(=O)[C@@H]1CCC[C@@H]([NH3+])C1 ZINC000237134833 352245371 /nfs/dbraw/zinc/24/53/71/352245371.db2.gz TULLAPYRDNQTST-VXGBXAGGSA-N 1 0 267.373 0.585 50 0 CCAARO Cc1cc(C)c(CNC(=O)C[C@@H]2CN(C)CC[N@@H+]2C)cn1 ZINC000244882782 352315137 /nfs/dbraw/zinc/31/51/37/352315137.db2.gz XYZDETDYAYCFGI-OAHLLOKOSA-N 1 0 290.411 0.951 50 0 CCAARO NC(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H]2C[NH3+])cc1 ZINC000238045529 352296141 /nfs/dbraw/zinc/29/61/41/352296141.db2.gz ZAGODEGKAWKJMP-OQHXTRMZSA-N 1 0 273.336 0.748 50 0 CCAARO [NH3+][C@H]1C[C@@H](c2cc(NCCOCCO)ncn2)C1 ZINC000244678551 352310792 /nfs/dbraw/zinc/31/07/92/352310792.db2.gz IFQNVGUPFIVEOU-AOOOYVTPSA-N 1 0 252.318 0.102 50 0 CCAARO CN(Cc1ccoc1)C(=O)CN1CC[C@H]([NH+](C)C)C1 ZINC000244719220 352312027 /nfs/dbraw/zinc/31/20/27/352312027.db2.gz LYVMCLZCFJCUMN-ZDUSSCGKSA-N 1 0 265.357 0.874 50 0 CCAARO COCCc1noc(CN2CC[N@H+](C[C@H](C)O)[C@@H](C)C2)n1 ZINC000246990672 352391547 /nfs/dbraw/zinc/39/15/47/352391547.db2.gz AXPSOBBUXGFSPC-RYUDHWBXSA-N 1 0 298.387 0.145 50 0 CCAARO CCNC(=O)NC(=O)C[N@H+](C)[C@H]1C[C@](C)(OC)C1(C)C ZINC000247704545 352424838 /nfs/dbraw/zinc/42/48/38/352424838.db2.gz YPUUVQHSAWHPFF-HZMBPMFUSA-N 1 0 285.388 0.968 50 0 CCAARO CNC(=O)CN1C[C@@H]2OCCN(Cc3ccccc3)[C@H]2C1 ZINC000247950472 352428370 /nfs/dbraw/zinc/42/83/70/352428370.db2.gz LREYCEYDTLJFFG-GJZGRUSLSA-N 1 0 289.379 0.318 50 0 CCAARO O=C([C@@H]1CCCCC[NH2+]CCC(=O)N1)N1CCCC1 ZINC000257180994 352549427 /nfs/dbraw/zinc/54/94/27/352549427.db2.gz MHIDMOBYYBSKAK-LBPRGKRZSA-N 1 0 267.373 0.647 50 0 CCAARO C[C@H](NC(=O)Cn1ccc(=O)cc1)C1CC[NH+](C)CC1 ZINC000252499218 352517415 /nfs/dbraw/zinc/51/74/15/352517415.db2.gz RXHBMMADWONJEG-LBPRGKRZSA-N 1 0 277.368 0.695 50 0 CCAARO COC[C@@H]1CCN(CC(=O)Nc2ccn(C)n2)C1 ZINC000252509101 352518690 /nfs/dbraw/zinc/51/86/90/352518690.db2.gz YCLUIPHAWDEZHZ-SNVBAGLBSA-N 1 0 252.318 0.327 50 0 CCAARO O=C(NC1CC[NH+](Cc2ccccn2)CC1)c1nnc[nH]1 ZINC000269502101 352833287 /nfs/dbraw/zinc/83/32/87/352833287.db2.gz ZSGNTOAHCIKMIC-UHFFFAOYSA-N 1 0 286.339 0.594 50 0 CCAARO C[C@H]1CN(C(=O)CCOc2ccc(C(N)=O)cc2)CC[NH2+]1 ZINC000155090830 188182830 /nfs/dbraw/zinc/18/28/30/188182830.db2.gz OSDLPTANENJIPT-NSHDSACASA-N 1 0 291.351 0.375 50 0 CCAARO CC(C)(C)[C@H]([NH3+])C(=O)N1CCC(N2CCCC2=O)CC1 ZINC000156205734 188249309 /nfs/dbraw/zinc/24/93/09/188249309.db2.gz AKQPOUXKVPZDQT-CYBMUJFWSA-N 1 0 281.400 0.973 50 0 CCAARO Cc1nn(C)cc1C[NH2+]C1CCN(CC(=O)N(C)C)CC1 ZINC000157712001 188334849 /nfs/dbraw/zinc/33/48/49/188334849.db2.gz VNQUFKQTYFFYFO-UHFFFAOYSA-N 1 0 293.415 0.371 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N1CCC[C@@H]([NH3+])C1 ZINC000158397751 188373460 /nfs/dbraw/zinc/37/34/60/188373460.db2.gz JNFYLCRNEWRMER-LLVKDONJSA-N 1 0 266.345 0.365 50 0 CCAARO COc1ccccc1[C@H](O)CNC(=O)[C@]1(C)CC[NH2+]C1 ZINC000299740013 354042567 /nfs/dbraw/zinc/04/25/67/354042567.db2.gz URWKJHSMQMOCOG-IUODEOHRSA-N 1 0 278.352 0.844 50 0 CCAARO COC[C@@H]1CN(C(=O)[C@@H]2C[C@@H]3CCCC[C@@H]3[NH2+]2)CCO1 ZINC000299746981 354044630 /nfs/dbraw/zinc/04/46/30/354044630.db2.gz BRGMZSWPVHEDNT-XUXIUFHCSA-N 1 0 282.384 0.781 50 0 CCAARO O=C(NCCc1ccccc1Cl)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299752679 354046674 /nfs/dbraw/zinc/04/66/74/354046674.db2.gz VAEKOGWOLVSKKI-PWSUYJOCSA-N 1 0 268.744 0.722 50 0 CCAARO CCOCC[N@@H+]1CCC[C@@H]([C@]2(C)NC(=O)NC2=O)C1 ZINC000299753994 354047425 /nfs/dbraw/zinc/04/74/25/354047425.db2.gz GHTZVIWEPYKAJB-MFKMUULPSA-N 1 0 269.345 0.333 50 0 CCAARO O=C(NC[C@@H]1CCC2(CC[NH2+]CC2)O1)c1cnccn1 ZINC000299758363 354047946 /nfs/dbraw/zinc/04/79/46/354047946.db2.gz LZXFHPXBTFTLGG-NSHDSACASA-N 1 0 276.340 0.508 50 0 CCAARO COCCN1C[C@@H](C[N@H+](C)CCc2cn[nH]c2)CC1=O ZINC000299775213 354050375 /nfs/dbraw/zinc/05/03/75/354050375.db2.gz AQGCPPPBNZPCAL-CYBMUJFWSA-N 1 0 280.372 0.379 50 0 CCAARO CCN1C(=O)N(Cc2ccccn2)C(=O)C12CC[NH2+]CC2 ZINC000299776291 354050701 /nfs/dbraw/zinc/05/07/01/354050701.db2.gz MZWBUFJCHVVSGK-UHFFFAOYSA-N 1 0 288.351 0.988 50 0 CCAARO Cc1cnn(CCC(=O)N2CCOC[C@H](C[NH+](C)C)C2)c1 ZINC000299782658 354051049 /nfs/dbraw/zinc/05/10/49/354051049.db2.gz TVPDJXUMUDKHSX-CQSZACIVSA-N 1 0 294.399 0.618 50 0 CCAARO O=C([C@@H]1C[NH2+]CCO1)N1CC(Oc2ccc(F)cc2)C1 ZINC000299797585 354053263 /nfs/dbraw/zinc/05/32/63/354053263.db2.gz RUNSWPDZWVOMRI-ZDUSSCGKSA-N 1 0 280.299 0.404 50 0 CCAARO CC(C)c1nccn1CCCNC(=O)C[C@@H]1C[NH2+]CCO1 ZINC000299796176 354053640 /nfs/dbraw/zinc/05/36/40/354053640.db2.gz ODQGAXMMAWBKJP-CYBMUJFWSA-N 1 0 294.399 0.891 50 0 CCAARO Cc1cc(F)ccc1NC(=O)NC[C@@]1(O)CC[NH2+]C1 ZINC000299801824 354054616 /nfs/dbraw/zinc/05/46/16/354054616.db2.gz QKLOLGNOXLWYHN-CYBMUJFWSA-N 1 0 267.304 0.980 50 0 CCAARO C[NH+](C)CCCC(=O)N1CC[C@H]2OCc3cnnn3[C@H]2C1 ZINC000299801949 354054629 /nfs/dbraw/zinc/05/46/29/354054629.db2.gz QXAXXWXUTWKKIY-QWHCGFSZSA-N 1 0 293.371 0.292 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)c1cnc2cccnn12 ZINC000328598322 354233608 /nfs/dbraw/zinc/23/36/08/354233608.db2.gz LHRZYTVHOPFXHM-UHFFFAOYSA-N 1 0 273.340 0.896 50 0 CCAARO CCO[C@@H]1C[C@@H]1C(=O)N1CC[N@H+](C[C@@H](C)O)[C@@H](CC)C1 ZINC000331483794 354587776 /nfs/dbraw/zinc/58/77/76/354587776.db2.gz XPOOJTVGXPUIHL-ZOBORPQBSA-N 1 0 284.400 0.715 50 0 CCAARO Cc1nc(N2CCOCC2)ccc1NC(=O)C1([NH3+])CC1 ZINC000353738356 356283951 /nfs/dbraw/zinc/28/39/51/356283951.db2.gz MHCBNRHZTXBAOP-UHFFFAOYSA-N 1 0 276.340 0.656 50 0 CCAARO Cc1noc([C@H](C)NC(=O)N(C)CC[NH+](C)C)n1 ZINC000356114563 356705472 /nfs/dbraw/zinc/70/54/72/356705472.db2.gz SGRCCEIYIZXLJG-QMMMGPOBSA-N 1 0 255.322 0.642 50 0 CCAARO COC(=O)[C@H]1C[NH2+]CC12CN(C(=O)OC(C)(C)C)C2 ZINC000409434457 358112929 /nfs/dbraw/zinc/11/29/29/358112929.db2.gz XIPQSKRVVLHMNT-SECBINFHSA-N 1 0 270.329 0.616 50 0 CCAARO CC(C)CC(=O)N1C[C@@H](CO)C2(C1)CC[NH2+]CC2 ZINC000409419634 358110945 /nfs/dbraw/zinc/11/09/45/358110945.db2.gz OZHFWWYRAKTAGR-LBPRGKRZSA-N 1 0 254.374 0.853 50 0 CCAARO NC(=O)c1ccc(-c2nc3c(c(=O)[nH]2)CC[NH2+]C3)cc1 ZINC000077323154 283370029 /nfs/dbraw/zinc/37/00/29/283370029.db2.gz UHUBMEIFTRVUDZ-UHFFFAOYSA-N 1 0 270.292 0.182 50 0 CCAARO O=C1NC2(CC[NH2+]CC2)NN1c1ccc(F)cc1 ZINC000582468962 359148872 /nfs/dbraw/zinc/14/88/72/359148872.db2.gz OTUUPPHVWHWPFN-UHFFFAOYSA-N 1 0 250.277 0.940 50 0 CCAARO Nc1cc(=O)[nH]c(CC[NH2+]C2CSCCSC2)n1 ZINC000584887289 359226997 /nfs/dbraw/zinc/22/69/97/359226997.db2.gz LEHDLRXZVLDZJC-UHFFFAOYSA-N 1 0 286.426 0.745 50 0 CCAARO CC(C)OC(=O)N1CCC([NH2+][C@H]2CCN(C)C2=O)CC1 ZINC000584890765 359230569 /nfs/dbraw/zinc/23/05/69/359230569.db2.gz NJJWBNYJTFUECO-LBPRGKRZSA-N 1 0 283.372 0.816 50 0 CCAARO Cc1nc(C)c(C(=O)N2CCC([NH+]3CCOCC3)CC2)[nH]1 ZINC000584891312 359231374 /nfs/dbraw/zinc/23/13/74/359231374.db2.gz NUAIYQOMRNYNHF-UHFFFAOYSA-N 1 0 292.383 0.963 50 0 CCAARO C[N@@H+]1C[C@@H]2CCC[C@H]1CN(C(=O)c1cncc(=O)[nH]1)C2 ZINC000584891396 359231577 /nfs/dbraw/zinc/23/15/77/359231577.db2.gz LFJDSKNDZGEQDL-QWRGUYRKSA-N 1 0 276.340 0.326 50 0 CCAARO Cc1[nH]ccc1C(=O)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000584892409 359232789 /nfs/dbraw/zinc/23/27/89/359232789.db2.gz ARXBEEHGWTWMFQ-KBPBESRZSA-N 1 0 277.368 0.994 50 0 CCAARO C[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)c1c[nH]c(=O)[nH]c1=O ZINC000584893072 359233120 /nfs/dbraw/zinc/23/31/20/359233120.db2.gz QTJUBAYXSVICIE-BDAKNGLRSA-N 1 0 278.312 0.197 50 0 CCAARO Cc1n[nH]c(CCC(=O)NC[C@@H]2C[N@@H+](C)CCN2C)c1C ZINC000584893519 359234619 /nfs/dbraw/zinc/23/46/19/359234619.db2.gz ZAAWSKPXVGJLRR-CYBMUJFWSA-N 1 0 293.415 0.321 50 0 CCAARO Cc1cc(C(=O)NCC[N@@H+]2CCC[C@@H](CO)C2)c(O)cn1 ZINC000584896990 359237063 /nfs/dbraw/zinc/23/70/63/359237063.db2.gz NTVNSNKKLROZSS-GFCCVEGCSA-N 1 0 293.367 0.530 50 0 CCAARO CN1CCN(C)[C@@H](C[NH2+]C2CSCCSC2)C1 ZINC000584896090 359237452 /nfs/dbraw/zinc/23/74/52/359237452.db2.gz YWAWQECUJUTWHJ-LBPRGKRZSA-N 1 0 275.487 0.670 50 0 CCAARO Cc1nc(CCN(C)C(=O)CN2CC[C@H]([NH+](C)C)C2)no1 ZINC000584901713 359241428 /nfs/dbraw/zinc/24/14/28/359241428.db2.gz DLFYMCZYZUIUCH-LBPRGKRZSA-N 1 0 295.387 0.015 50 0 CCAARO C[NH+](C)[C@H]1CCN(C(=O)CCC(F)(F)F)C[C@@H]1O ZINC000584901064 359241879 /nfs/dbraw/zinc/24/18/79/359241879.db2.gz VEDZLNHZCULMRH-IUCAKERBSA-N 1 0 268.279 0.852 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CCC(=O)N1CCCNC(=O)C1 ZINC000584902788 359243180 /nfs/dbraw/zinc/24/31/80/359243180.db2.gz SZUFDHKXTDKPAJ-GFCCVEGCSA-N 1 0 267.373 0.599 50 0 CCAARO CCCS(=O)(=O)NC[C@H](C)[NH2+]Cc1cnn(C)c1C ZINC000584903943 359243810 /nfs/dbraw/zinc/24/38/10/359243810.db2.gz QFIUUDYUIANLAO-JTQLQIEISA-N 1 0 288.417 0.536 50 0 CCAARO O=C(N[C@@H]1CC[N@H+](Cc2ccccc2)C1)O[C@H]1CNOC1 ZINC000585137079 359252073 /nfs/dbraw/zinc/25/20/73/359252073.db2.gz HFLXCKPLCABXRM-KGLIPLIRSA-N 1 0 291.351 0.891 50 0 CCAARO COCC[N@@H+]1CC[C@H](CN(C)C(=O)[C@H]2CC[C@H](O)CC2)C1 ZINC000584884939 359223925 /nfs/dbraw/zinc/22/39/25/359223925.db2.gz JOMDVCFLXWIUND-RBSFLKMASA-N 1 0 298.427 0.964 50 0 CCAARO COc1ccccc1[C@H](O)CNC(=O)[C@H]1CCC[NH2+]C1 ZINC000178029781 189087073 /nfs/dbraw/zinc/08/70/73/189087073.db2.gz QKZIJNKNCKXAMA-WCQYABFASA-N 1 0 278.352 0.844 50 0 CCAARO CCCN(C(=O)c1cn(C)nc1C)[C@H]1CC[NH2+]C1 ZINC000178886348 189152290 /nfs/dbraw/zinc/15/22/90/189152290.db2.gz GODMQZBGGZKIMG-NSHDSACASA-N 1 0 250.346 0.943 50 0 CCAARO C[C@]1(C(=O)N[C@H]2CCCS(=O)(=O)C2)CCC[NH2+]C1 ZINC000069143799 291368126 /nfs/dbraw/zinc/36/81/26/291368126.db2.gz FMWPRUMJPSBQBZ-JQWIXIFHSA-N 1 0 274.386 0.070 50 0 CCAARO Cc1nn(C)c(Cl)c1S(=O)(=O)N1CCC[NH2+]CC1 ZINC000237745654 189888815 /nfs/dbraw/zinc/88/88/15/189888815.db2.gz JSZOADGAFRIAFZ-UHFFFAOYSA-N 1 0 292.792 0.366 50 0 CCAARO [NH3+]C[C@@H]1CCCN1C(=O)c1cccc(-n2cncn2)c1 ZINC000237973706 189895364 /nfs/dbraw/zinc/89/53/64/189895364.db2.gz MBTSWRVSVXSYSS-ZDUSSCGKSA-N 1 0 271.324 0.831 50 0 CCAARO O=C(Nc1nc2c(s1)CCCC2)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000049559569 284419185 /nfs/dbraw/zinc/41/91/85/284419185.db2.gz YLUYHNPUEMBZIG-VXNVDRBHSA-N 1 0 267.354 0.683 50 0 CCAARO O=C([C@@H]1CCC[NH2+]C1)N1CC[C@](O)(C(F)(F)F)C1 ZINC000161817959 284477988 /nfs/dbraw/zinc/47/79/88/284477988.db2.gz DPLRXBSMHYGNNP-PSASIEDQSA-N 1 0 266.263 0.512 50 0 CCAARO C[NH+](C)Cc1cccc(NC(=O)c2nonc2N)c1 ZINC000054420846 184567092 /nfs/dbraw/zinc/56/70/92/184567092.db2.gz FQWJGIWIWRMKCH-UHFFFAOYSA-N 1 0 261.285 0.966 50 0 CCAARO COC[C@@H](C)C(=O)N1CC[C@@H]([N@H+](C)CCO)[C@H]1C ZINC000328592298 285198984 /nfs/dbraw/zinc/19/89/84/285198984.db2.gz VYONIGASQAGGLJ-IJLUTSLNSA-N 1 0 258.362 0.182 50 0 CCAARO Cc1nn2c(nc(C)cc2C)c1C(=O)NC1C[NH2+]C1 ZINC000237711886 256850423 /nfs/dbraw/zinc/85/04/23/256850423.db2.gz DMBIYCZMIAUYLX-UHFFFAOYSA-N 1 0 259.313 0.356 50 0 CCAARO C[NH+](C)CCNS(=O)(=O)c1cccc2nsnc21 ZINC000012141648 388779032 /nfs/dbraw/zinc/77/90/32/388779032.db2.gz FPJVHJPSCLGYMG-UHFFFAOYSA-N 1 0 286.382 0.531 50 0 CCAARO C[N@@H+]1CC[C@H]2OCCN(C(=O)CCn3ccnc3)[C@@H]2C1 ZINC000285993941 388823800 /nfs/dbraw/zinc/82/38/00/388823800.db2.gz YPTMDUHOSJIDKJ-CHWSQXEVSA-N 1 0 278.356 0.205 50 0 CCAARO COc1cc2c(cc1OC)[C@@H](C(CO)CO)[NH2+]CC2 ZINC000032099027 388832320 /nfs/dbraw/zinc/83/23/20/388832320.db2.gz JAMRPMDONPSTSF-CQSZACIVSA-N 1 0 267.325 0.491 50 0 CCAARO CCOC(=O)[C@H]1CCCN(C(=O)C[NH+]2CCCC2)C1 ZINC000048362072 388891448 /nfs/dbraw/zinc/89/14/48/388891448.db2.gz NZSLRERYLUXNDE-LBPRGKRZSA-N 1 0 268.357 0.884 50 0 CCAARO CSc1ncc(CNC[C@@]2(O)CCC[NH2+]C2)n1C ZINC000072473842 388964787 /nfs/dbraw/zinc/96/47/87/388964787.db2.gz RMLDDKWHLZDOPO-GFCCVEGCSA-N 1 0 270.402 0.346 50 0 CCAARO Cc1ncc2c(c1CNC(=O)c1cccnn1)CC[NH2+]C2 ZINC000072475767 388965328 /nfs/dbraw/zinc/96/53/28/388965328.db2.gz JQIKYUKPPWEKAB-UHFFFAOYSA-N 1 0 283.335 0.756 50 0 CCAARO COCC[NH+]1CCC(c2nc3c([nH]2)C(=O)NCCC3)CC1 ZINC000065468460 388943534 /nfs/dbraw/zinc/94/35/34/388943534.db2.gz URAYFWMTBIOOAS-UHFFFAOYSA-N 1 0 292.383 0.912 50 0 CCAARO CCO[C@H]1C[C@](CO)(NC(=O)C[NH+](C)C)C1(C)C ZINC000188896762 388944703 /nfs/dbraw/zinc/94/47/03/388944703.db2.gz PETQQZRNCUOQPW-GXFFZTMASA-N 1 0 258.362 0.230 50 0 CCAARO C[C@@H]([NH2+]Cc1cc(=O)n(C)c(=O)n1C)[C@H](C)n1cccn1 ZINC000069769192 388951832 /nfs/dbraw/zinc/95/18/32/388951832.db2.gz CUINVVVDFTUTKN-MNOVXSKESA-N 1 0 291.355 0.020 50 0 CCAARO Cc1ncc(C(=O)N2CCC([C@@H](C)[NH+](C)C)CC2)c(=O)[nH]1 ZINC000077438229 388989246 /nfs/dbraw/zinc/98/92/46/388989246.db2.gz CAKKQCVQRJDNJM-SNVBAGLBSA-N 1 0 292.383 0.881 50 0 CCAARO CCOC[C@H](O)C[NH+]1CCC(NC(=O)C(C)C)CC1 ZINC000079099700 388993975 /nfs/dbraw/zinc/99/39/75/388993975.db2.gz SDQLLODYBQBFAC-CYBMUJFWSA-N 1 0 272.389 0.620 50 0 CCAARO CC[C@H](O)[C@@H]1CCCC[N@@H+]1C[C@H](O)CN1CCCC1=O ZINC000096424705 389061140 /nfs/dbraw/zinc/06/11/40/389061140.db2.gz XWWGBUFRGDHLSK-IHRRRGAJSA-N 1 0 284.400 0.595 50 0 CCAARO O=C(C1Cc2ccccc2C1)N1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000318837434 389121130 /nfs/dbraw/zinc/12/11/30/389121130.db2.gz GDKZFFCNYFDTTG-QGZVFWFLSA-N 1 0 299.418 0.908 50 0 CCAARO COC[C@H](O)C[N@H+](C)[C@@H](C)C(=O)N1CCC(C)CC1 ZINC000195530855 389128775 /nfs/dbraw/zinc/12/87/75/389128775.db2.gz WFRVBHRNIPKIRM-QWHCGFSZSA-N 1 0 272.389 0.573 50 0 CCAARO COCc1nc(CNc2cc(C3CC([NH3+])C3)ncn2)no1 ZINC000220007014 389138491 /nfs/dbraw/zinc/13/84/91/389138491.db2.gz TYPFDPFNIVEGOE-UHFFFAOYSA-N 1 0 290.327 0.823 50 0 CCAARO C/C=C\CS(=O)(=O)NC[C@H](O)C[NH+]1CCC(C)CC1 ZINC000221672502 389140336 /nfs/dbraw/zinc/14/03/36/389140336.db2.gz MUIINMNJUILAKG-SCOBNMCVSA-N 1 0 290.429 0.575 50 0 CCAARO COC[C@H](O)C[N@@H+]1CCC[C@@H](Cc2nccn2C)C1 ZINC000129512136 389189088 /nfs/dbraw/zinc/18/90/88/389189088.db2.gz CGDSHTZYWIGCMX-QWHCGFSZSA-N 1 0 267.373 0.682 50 0 CCAARO C[C@H]1CN(C(=O)c2cccc3c2OCC(=O)N3)CC[NH2+]1 ZINC000237579097 389191807 /nfs/dbraw/zinc/19/18/07/389191807.db2.gz WVNMXJMEYOYFOJ-VIFPVBQESA-N 1 0 275.308 0.451 50 0 CCAARO Cc1noc(CN2CCN(C(=O)[C@H]3CC[C@H]([NH3+])C3)CC2)n1 ZINC000237689646 389193091 /nfs/dbraw/zinc/19/30/91/389193091.db2.gz NRSYMXGGPDSQGD-RYUDHWBXSA-N 1 0 293.371 0.150 50 0 CCAARO Cc1noc(CN2CCN(C(=O)[C@@H]3CC[C@H]([NH3+])C3)CC2)n1 ZINC000237689119 389193324 /nfs/dbraw/zinc/19/33/24/389193324.db2.gz NRSYMXGGPDSQGD-NEPJUHHUSA-N 1 0 293.371 0.150 50 0 CCAARO Cc1cnn(CC[NH2+]C[C@H](O)CN2C[C@H](C)O[C@@H](C)C2)c1 ZINC000229514719 389156036 /nfs/dbraw/zinc/15/60/36/389156036.db2.gz VXPVSZPXTQKVFL-KKUMJFAQSA-N 1 0 296.415 0.251 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1ccc(-n2cnnc2)cc1 ZINC000124751697 389162971 /nfs/dbraw/zinc/16/29/71/389162971.db2.gz MMOWHEVHCHTSFH-LLVKDONJSA-N 1 0 271.324 0.701 50 0 CCAARO COCCS(=O)(=O)N[C@@H]1C[N@@H+](C(C)C)C[C@H]1C ZINC000247008002 389234906 /nfs/dbraw/zinc/23/49/06/389234906.db2.gz OIIJCDALQUOXND-GHMZBOCLSA-N 1 0 264.391 0.281 50 0 CCAARO C[C@@H]1CN(C(=O)COC[C@@H]2CCOC2)C[C@H](C)[NH2+]1 ZINC000154260097 389311131 /nfs/dbraw/zinc/31/11/31/389311131.db2.gz KNPANKPCMSNBMI-GRYCIOLGSA-N 1 0 256.346 0.248 50 0 CCAARO C[C@H]1CN(C(=O)c2ccc(C(N)=O)cn2)C[C@H](C)[NH2+]1 ZINC000153537543 389303374 /nfs/dbraw/zinc/30/33/74/389303374.db2.gz VHUZADZIUJELQA-IUCAKERBSA-N 1 0 262.313 0.003 50 0 CCAARO COCC[N@@H+]1CCC[C@H](NC(=O)c2cccnc2)C1 ZINC000408512852 389371855 /nfs/dbraw/zinc/37/18/55/389371855.db2.gz HRWYPTNNIHBILS-ZDUSSCGKSA-N 1 0 263.341 0.922 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)[C@H]1CCCc2nn[nH]c21 ZINC000408517230 389372873 /nfs/dbraw/zinc/37/28/73/389372873.db2.gz CWCDXSWVCIRAGA-NSHDSACASA-N 1 0 277.372 0.777 50 0 CCAARO Cn1c(CC[NH3+])nnc1SCCn1cccn1 ZINC000426477417 389668298 /nfs/dbraw/zinc/66/82/98/389668298.db2.gz OUHYCHMIXBKEBW-UHFFFAOYSA-N 1 0 252.347 0.305 50 0 CCAARO O=C(NC[C@]1(O)CC[NH2+]C1)c1ccc(-c2cncnc2)cc1 ZINC000426550955 389672498 /nfs/dbraw/zinc/67/24/98/389672498.db2.gz BACGACQCVDXZMV-INIZCTEOSA-N 1 0 298.346 0.598 50 0 CCAARO CCC1=NO[C@H](CSc2nnc(C[NH3+])n2C)C1 ZINC000426578596 389673566 /nfs/dbraw/zinc/67/35/66/389673566.db2.gz LSAMEWVUAHURPM-QMMMGPOBSA-N 1 0 255.347 0.921 50 0 CCAARO Cc1c[nH]c(CNC(=O)N2CC[C@H](C[NH+](C)C)C2)n1 ZINC000426658523 389676100 /nfs/dbraw/zinc/67/61/00/389676100.db2.gz RZKRKIQZSORWIH-LLVKDONJSA-N 1 0 265.361 0.811 50 0 CCAARO CC(C)CNc1cc([C@@H]2CCOC2)nc(NCCO)n1 ZINC000426737508 389677964 /nfs/dbraw/zinc/67/79/64/389677964.db2.gz MWKWJSBDOANREY-LLVKDONJSA-N 1 0 280.372 0.296 50 0 CCAARO COC(=O)[C@H]1CC[C@H](C(=O)N2CC([NH+](C)C)C2)CC1 ZINC000390835642 389772714 /nfs/dbraw/zinc/77/27/14/389772714.db2.gz TWYMRESGIADZMW-XYPYZODXSA-N 1 0 268.357 0.738 50 0 CCAARO Cc1nnc(N2CCC[C@@](O)(C[NH+](C)C)CC2)o1 ZINC000095380674 184960103 /nfs/dbraw/zinc/96/01/03/184960103.db2.gz NBTFCYXPCVNLGC-LBPRGKRZSA-N 1 0 254.334 0.661 50 0 CCAARO Cc1cc(CNC(=O)C[C@@H]2C[N@H+](C(C)C)CCO2)n(C)n1 ZINC000097742822 533651168 /nfs/dbraw/zinc/65/11/68/533651168.db2.gz SHLSFLNPRNNSEZ-CQSZACIVSA-N 1 0 294.399 0.844 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@@H]3CC[C@@H]([NH3+])C3)CC2)no1 ZINC000237728455 131054326 /nfs/dbraw/zinc/05/43/26/131054326.db2.gz BQCGSEXPFZOBIO-CHWSQXEVSA-N 1 0 292.383 0.755 50 0 CCAARO O=c1[nH]ccn1CCN1CC[NH+](C2CCSCC2)CC1 ZINC000243892758 131082953 /nfs/dbraw/zinc/08/29/53/131082953.db2.gz AKTQCYWFQCDNKT-UHFFFAOYSA-N 1 0 296.440 0.690 50 0 CCAARO Cc1noc(C)c1CC(=O)N1CC[C@@H]2C[NH2+]C[C@H]2C1 ZINC000261658591 131160207 /nfs/dbraw/zinc/16/02/07/131160207.db2.gz YWQUVEDUHFWSHT-NEPJUHHUSA-N 1 0 263.341 0.902 50 0 CCAARO C[C@H](CNC(=O)[C@H]1C[C@@H](O)C[NH2+]1)Oc1ccccc1Cl ZINC000269210078 132131909 /nfs/dbraw/zinc/13/19/09/132131909.db2.gz AFSZLTVWMMTXOQ-CKYFFXLPSA-N 1 0 298.770 0.946 50 0 CCAARO O=C(C[NH2+]C[C@@H]1CCCO1)NC[C@H](O)c1ccccc1F ZINC000269258300 132144348 /nfs/dbraw/zinc/14/43/48/132144348.db2.gz YDVBHFBEXPMNHF-FZMZJTMJSA-N 1 0 296.342 0.744 50 0 CCAARO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(c2ncccn2)CC1 ZINC000082316168 135006813 /nfs/dbraw/zinc/00/68/13/135006813.db2.gz XFRSMBQTPHAEJI-LBPRGKRZSA-N 1 0 275.356 0.219 50 0 CCAARO OCC[NH2+]C1CCN(c2ncc(Cl)cn2)CC1 ZINC000092689425 135077009 /nfs/dbraw/zinc/07/70/09/135077009.db2.gz AMHMKYWOLKTSRX-UHFFFAOYSA-N 1 0 256.737 0.681 50 0 CCAARO Cc1cc2c[nH]nc2c(C(=O)NC[C@@H]2C[NH2+]C[C@@H]2O)c1 ZINC000262117493 143939267 /nfs/dbraw/zinc/93/92/67/143939267.db2.gz FRCVUSRPPYGGRI-JQWIXIFHSA-N 1 0 274.324 0.181 50 0 CCAARO COC[C@H](O)C[N@H+](C)CCn1cc(Br)cn1 ZINC000096424662 397400265 /nfs/dbraw/zinc/40/02/65/397400265.db2.gz ADWVADSMKOESIO-SNVBAGLBSA-N 1 0 292.177 0.585 50 0 CCAARO COC[C@H](O)C[N@H+](C)C[C@H](O)c1ccc(F)cc1F ZINC000096424666 397400373 /nfs/dbraw/zinc/40/03/73/397400373.db2.gz SAFQJGCMSSDLMR-MFKMUULPSA-N 1 0 275.295 0.937 50 0 CCAARO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CCC[C@@H]2C[NH3+])C1 ZINC000131696762 288479591 /nfs/dbraw/zinc/47/95/91/288479591.db2.gz HJMNGJBSZOETBC-IJLUTSLNSA-N 1 0 275.418 0.632 50 0 CCAARO CC[C@@H]1CN(C(=O)NC[C@@H]2CCCO2)CC[N@@H+]1C[C@@H](C)O ZINC000095461018 287140908 /nfs/dbraw/zinc/14/09/08/287140908.db2.gz XSMIJWXVVGJOAI-MCIONIFRSA-N 1 0 299.415 0.652 50 0 CCAARO CC[C@@H]1CN([C@H](C)C(=O)NC(C)C)CC[N@@H+]1C[C@H](C)O ZINC000106908711 287210247 /nfs/dbraw/zinc/21/02/47/287210247.db2.gz VPLQGDSXPWEKRT-BFHYXJOUSA-N 1 0 285.432 0.677 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)NCCCOC(C)C ZINC000004705196 170002382 /nfs/dbraw/zinc/00/23/82/170002382.db2.gz SOTDZFYTDCLVST-ZDUSSCGKSA-N 1 0 299.415 0.518 50 0 CCAARO CCOc1ccc(CC(C(N)=O)C(N)=O)cc1C[NH+](C)C ZINC000004859392 170032372 /nfs/dbraw/zinc/03/23/72/170032372.db2.gz OYZCZJJQKHIVQK-UHFFFAOYSA-N 1 0 293.367 0.276 50 0 CCAARO CNC(=O)NC(=O)[C@H](C)[N@H+](C)CCOc1ccc(F)cc1 ZINC000009363848 170373886 /nfs/dbraw/zinc/37/38/86/170373886.db2.gz KONOEXVRVBUJSV-JTQLQIEISA-N 1 0 297.330 0.980 50 0 CCAARO Cc1cc(N2CCC3(CC2)OCCO3)nc(N)[nH+]1 ZINC000045726125 411637888 /nfs/dbraw/zinc/63/78/88/411637888.db2.gz PNIFXAUIBGBZKH-UHFFFAOYSA-N 1 0 250.302 0.711 50 0 CCAARO NC(=O)COc1ccc(C[NH2+]CCn2cccn2)cc1 ZINC000048449449 411657485 /nfs/dbraw/zinc/65/74/85/411657485.db2.gz CYCGIFHDYOORAU-UHFFFAOYSA-N 1 0 274.324 0.537 50 0 CCAARO CS[C@H](CO)[C@@H](C)NC(=O)C[N@@H+]1CCC[C@@H]1C ZINC000108142970 411699733 /nfs/dbraw/zinc/69/97/33/411699733.db2.gz HKQDFKHOJSIGQB-HBNTYKKESA-N 1 0 260.403 0.699 50 0 CCAARO C[C@H]([NH3+])C(=O)N[C@H](Cn1cncn1)c1ccccc1 ZINC000170049091 411731848 /nfs/dbraw/zinc/73/18/48/411731848.db2.gz NHAOWTBIJVUOTL-CMPLNLGQSA-N 1 0 259.313 0.483 50 0 CCAARO C[C@H]([NH3+])C(=O)N[C@@H](Cn1cncn1)c1ccccc1 ZINC000170049085 411731866 /nfs/dbraw/zinc/73/18/66/411731866.db2.gz NHAOWTBIJVUOTL-JQWIXIFHSA-N 1 0 259.313 0.483 50 0 CCAARO Nc1n[nH]c(CC[NH2+][C@@H]2CCC(=O)N(CC3CC3)CC2)n1 ZINC000534650510 411828444 /nfs/dbraw/zinc/82/84/44/411828444.db2.gz QYBPWINDOIEFFP-LLVKDONJSA-N 1 0 292.387 0.310 50 0 CCAARO CCC[C@@H](CNC(=O)c1cnc(N)nc1C)[NH+](C)C ZINC000534664646 411828781 /nfs/dbraw/zinc/82/87/81/411828781.db2.gz NTIHPSDUYGGLKW-JTQLQIEISA-N 1 0 265.361 0.827 50 0 CCAARO Cc1nnc(NCCC[NH+]2CCC(C(N)=O)CC2)s1 ZINC000534646465 411829219 /nfs/dbraw/zinc/82/92/19/411829219.db2.gz BZBCBGHIRZJFFI-UHFFFAOYSA-N 1 0 283.401 0.846 50 0 CCAARO C[C@H](CCC(=O)NCc1nnc(N)s1)[NH+]1CCOCC1 ZINC000534654454 411829531 /nfs/dbraw/zinc/82/95/31/411829531.db2.gz YKQAEBJZSDSIGR-SECBINFHSA-N 1 0 299.400 0.237 50 0 CCAARO COCC[N@@H+]1CC[C@H](C(=O)Nn2c(C)cc(C)cc2=O)C1 ZINC000020233156 171095383 /nfs/dbraw/zinc/09/53/83/171095383.db2.gz YBAPUUZKXLDGMZ-ZDUSSCGKSA-N 1 0 293.367 0.504 50 0 CCAARO NC(=[NH2+])NS(=O)(=O)c1ccc(Br)s1 ZINC000020856907 171276341 /nfs/dbraw/zinc/27/63/41/171276341.db2.gz UEKJZXJYSNJIQT-UHFFFAOYSA-N 1 0 284.160 0.682 50 0 CCAARO [NH3+]Cc1cccc(NC(=O)CCN2CCOCC2)c1 ZINC000022153323 171359947 /nfs/dbraw/zinc/35/99/47/171359947.db2.gz HLSBQKZCGILRMR-UHFFFAOYSA-N 1 0 263.341 0.806 50 0 CCAARO CN1CC[NH+](C[C@@H](O)COCc2ccccc2F)CC1 ZINC000022215482 171375582 /nfs/dbraw/zinc/37/55/82/171375582.db2.gz DCDCICBGUHBQHA-CQSZACIVSA-N 1 0 282.359 0.951 50 0 CCAARO O=S1(=O)C[C@H](O)[C@@H]([NH2+]C2CCCCCCC2)C1 ZINC000037487420 173230175 /nfs/dbraw/zinc/23/01/75/173230175.db2.gz PVTMPSBINJTCII-RYUDHWBXSA-N 1 0 261.387 0.847 50 0 CCAARO Cc1c(CN2CC[N@H+](C)[C@H](CCO)C2)cnn1C ZINC000039485688 174168958 /nfs/dbraw/zinc/16/89/58/174168958.db2.gz HKVBWBKRVWISCZ-CYBMUJFWSA-N 1 0 252.362 0.227 50 0 CCAARO COc1cc([C@@H]2C[NH2+]CCN2)cc(OC)c1OC ZINC000039564228 174170042 /nfs/dbraw/zinc/17/00/42/174170042.db2.gz SZZIGSBHEDAVBX-JTQLQIEISA-N 1 0 252.314 0.946 50 0 CCAARO COc1ccccc1COC[C@@H](O)C[NH+]1CCN(C)CC1 ZINC000040459147 174269278 /nfs/dbraw/zinc/26/92/78/174269278.db2.gz KBDVDNDOEOVTAH-HNNXBMFYSA-N 1 0 294.395 0.820 50 0 CCAARO CCC(CC)(CNS(=O)(=O)c1cnn(C)c1)[NH+](C)C ZINC000040528195 174315435 /nfs/dbraw/zinc/31/54/35/174315435.db2.gz AMEJXVAEVLQYGH-UHFFFAOYSA-N 1 0 288.417 0.819 50 0 CCAARO CC[C@@H](CNS(=O)(=O)c1cnn(C)c1)[NH+]1CCCC1 ZINC000040528112 174315584 /nfs/dbraw/zinc/31/55/84/174315584.db2.gz BQPUZXZJOAWBNQ-NSHDSACASA-N 1 0 286.401 0.573 50 0 CCAARO CN(C[C@@H]1CCCO1)C(=O)c1c[nH]nc1[C@@H]1CC[NH2+]C1 ZINC000662438150 414718348 /nfs/dbraw/zinc/71/83/48/414718348.db2.gz MMJDKQHZNYOLAI-MNOVXSKESA-N 1 0 278.356 0.738 50 0 CCAARO CC(C)[C@@H](CNC(=O)Cn1cnnn1)[NH+]1CCC(C)CC1 ZINC000041945628 174627047 /nfs/dbraw/zinc/62/70/47/174627047.db2.gz KHCMNSQHVDOSTD-CYBMUJFWSA-N 1 0 294.403 0.546 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)NC[C@H]1CCC[NH2+]C1 ZINC000044502718 175186120 /nfs/dbraw/zinc/18/61/20/175186120.db2.gz KUFZHLUTCSAWTL-NSHDSACASA-N 1 0 286.401 0.315 50 0 CCAARO CCc1ccc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)cc1 ZINC000050242105 175512498 /nfs/dbraw/zinc/51/24/98/175512498.db2.gz HZSUXCAXVFIIJL-LLVKDONJSA-N 1 0 254.355 0.971 50 0 CCAARO [NH3+]C[C@@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000050246417 175512840 /nfs/dbraw/zinc/51/28/40/175512840.db2.gz IVQOQUKEGSHIDZ-VIFPVBQESA-N 1 0 258.318 0.795 50 0 CCAARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]C[C@H](O)Cn2cccn2)c1 ZINC000069558666 175839202 /nfs/dbraw/zinc/83/92/02/175839202.db2.gz NPQYCHNJWLJQMF-MCIONIFRSA-N 1 0 277.372 0.988 50 0 CCAARO CN(CC(=O)N[C@@H]1CC[C@@H]([NH3+])C1)Cc1ccncc1 ZINC000071735946 176257267 /nfs/dbraw/zinc/25/72/67/176257267.db2.gz ZHLGCAUBQDOXMS-CHWSQXEVSA-N 1 0 262.357 0.509 50 0 CCAARO CN1CCN(C(=O)C[NH2+]Cc2c[nH]nc2C(C)(C)C)CC1 ZINC000071837115 176273889 /nfs/dbraw/zinc/27/38/89/176273889.db2.gz HWTJYGBYUMXWAQ-UHFFFAOYSA-N 1 0 293.415 0.571 50 0 CCAARO C[C@H](O)C[NH+]1CCN(C[C@@H](O)COCc2ccco2)CC1 ZINC000071847293 176275930 /nfs/dbraw/zinc/27/59/30/176275930.db2.gz HKJSFHJOHDDRBS-UONOGXRCSA-N 1 0 298.383 0.156 50 0 CCAARO C[N@H+](CC(=O)N1CCC[C@@H]1Cn1cccn1)C1CC1 ZINC000071872031 176284328 /nfs/dbraw/zinc/28/43/28/176284328.db2.gz ZYCMUHLHPLFETB-CYBMUJFWSA-N 1 0 262.357 0.968 50 0 CCAARO CN1CCO[C@@H](C[NH2+]C[C@H](O)c2ccc3c(c2)OCO3)C1 ZINC000071877191 176286350 /nfs/dbraw/zinc/28/63/50/176286350.db2.gz FPHZELAEXDMHAL-STQMWFEESA-N 1 0 294.351 0.369 50 0 CCAARO C[C@H](O)C[NH+]1CCN(C[C@H](O)c2ccc(F)cc2)CC1 ZINC000071877136 176286794 /nfs/dbraw/zinc/28/67/94/176286794.db2.gz BMLRLFOBCJYRPG-WFASDCNBSA-N 1 0 282.359 0.858 50 0 CCAARO O=C(C[NH2+]CCn1cccn1)N1CCO[C@H]2CCCC[C@@H]21 ZINC000071879173 176287132 /nfs/dbraw/zinc/28/71/32/176287132.db2.gz YZHLGKKAEKAZNX-KBPBESRZSA-N 1 0 292.383 0.643 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCCN(C(=O)CCCc2cn[nH]c2)C1 ZINC000072121109 176320142 /nfs/dbraw/zinc/32/01/42/176320142.db2.gz CJHFZASIJJXOLS-HNNXBMFYSA-N 1 0 294.399 0.648 50 0 CCAARO Cc1cccc(C(=O)N2CC[C@H]3[NH2+]CCC[C@]3(CO)C2)n1 ZINC000072140461 176323310 /nfs/dbraw/zinc/32/33/10/176323310.db2.gz CNPGJSQUTNHAHC-GDBMZVCRSA-N 1 0 289.379 0.967 50 0 CCAARO Cc1nc[nH]c1CSCCNC(=O)[C@H]1C[NH2+]CCO1 ZINC000072153424 176327803 /nfs/dbraw/zinc/32/78/03/176327803.db2.gz VOJCGOICAGATNY-LLVKDONJSA-N 1 0 284.385 0.056 50 0 CCAARO O=C(NCCc1ccccc1F)NC[C@H]1C[NH2+]CCOC1 ZINC000072153695 176328124 /nfs/dbraw/zinc/32/81/24/176328124.db2.gz PLVUBQXAZHAFKR-GFCCVEGCSA-N 1 0 295.358 0.903 50 0 CCAARO O=C(C[C@H]1COCC[NH2+]1)NCc1cn2ccccc2n1 ZINC000072157609 176329222 /nfs/dbraw/zinc/32/92/22/176329222.db2.gz MDWFANDIKSJJFS-NSHDSACASA-N 1 0 274.324 0.329 50 0 CCAARO COC[C@H](C)S(=O)(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000072287558 176360451 /nfs/dbraw/zinc/36/04/51/176360451.db2.gz DWAIMTBVHSQKLF-WDEREUQCSA-N 1 0 262.375 0.131 50 0 CCAARO CCCc1cc(C(=O)NC[C@@H]2C[NH2+]CCOC2)n(C)n1 ZINC000077407139 177264160 /nfs/dbraw/zinc/26/41/60/177264160.db2.gz CIZCRABUNKGXBU-NSHDSACASA-N 1 0 280.372 0.338 50 0 CCAARO CC(C)c1noc(CN2C(=O)NC3(CC[NH2+]CC3)C2=O)n1 ZINC000077490025 177274496 /nfs/dbraw/zinc/27/44/96/177274496.db2.gz ORZDDTBNVCYUQK-UHFFFAOYSA-N 1 0 293.327 0.367 50 0 CCAARO CCN1CC2(CC[NH+](C[C@H]3COCCO3)CC2)OC1=O ZINC000077522471 177277473 /nfs/dbraw/zinc/27/74/73/177277473.db2.gz QAQJXLUTSXWANJ-LBPRGKRZSA-N 1 0 284.356 0.709 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)c2cc(F)c[nH]2)C[C@@H]1n1ccnn1 ZINC000685940135 545870290 /nfs/dbraw/zinc/87/02/90/545870290.db2.gz WAZALBMQVYBDMV-NEPJUHHUSA-N 1 0 292.318 0.373 50 0 CCAARO CS(=O)(=O)N1CCC(C[NH3+])(C(F)(F)F)CC1 ZINC000685949855 545871884 /nfs/dbraw/zinc/87/18/84/545871884.db2.gz UYWPCAXNXGCPIG-UHFFFAOYSA-N 1 0 260.281 0.549 50 0 CCAARO COCCN1[C@H](C)CN(C(=O)C[N@H+](C)C2CC2)C[C@@H]1C ZINC000084705680 544491627 /nfs/dbraw/zinc/49/16/27/544491627.db2.gz QGKOVLKXRFPHFN-BETUJISGSA-N 1 0 283.416 0.648 50 0 CCAARO CS(=O)(=O)NCC[NH2+]Cc1ccccc1-n1cccn1 ZINC000084656473 544492098 /nfs/dbraw/zinc/49/20/98/544492098.db2.gz AYLUEAHVJQAOBZ-UHFFFAOYSA-N 1 0 294.380 0.511 50 0 CCAARO CC[C@@H](O)C[N@@H+]1CCC[C@@H](CNS(=O)(=O)C(C)C)C1 ZINC000222103666 544820271 /nfs/dbraw/zinc/82/02/71/544820271.db2.gz PAPKRQQBMRRNGU-QWHCGFSZSA-N 1 0 292.445 0.797 50 0 CCAARO Nc1n[nH]c(C(=O)N2C[C@@H]3CC[NH2+][C@@H]3C2)c1Cl ZINC000534657470 420412510 /nfs/dbraw/zinc/41/25/10/420412510.db2.gz PJBGWZKCVXVHQF-NTSWFWBYSA-N 1 0 255.709 0.079 50 0 CCAARO C[C@H](O)C[NH+]1CCN(c2ncnc3c2CCC3)CC1 ZINC000071847145 274539010 /nfs/dbraw/zinc/53/90/10/274539010.db2.gz NDIBAWIWWRQKFK-NSHDSACASA-N 1 0 262.357 0.468 50 0 CCAARO CCOCC[N@@H+]1CCN([C@@H](CC)C(N)=O)C[C@@H]1CC ZINC000069840513 276322861 /nfs/dbraw/zinc/32/28/61/276322861.db2.gz PCNBRQKRFOBSIE-STQMWFEESA-N 1 0 271.405 0.683 50 0 CCAARO C[N@@H+]1CCN2CCN(c3ncnc4[nH]ccc43)C[C@@H]2C1 ZINC000065404686 277115922 /nfs/dbraw/zinc/11/59/22/277115922.db2.gz SJOAVXVJDPRKQL-NSHDSACASA-N 1 0 272.356 0.394 50 0 CCAARO CN1c2ccccc2[C@@]2(CCC[N@H+](CC(N)=O)C2)C1=O ZINC000072128840 277218295 /nfs/dbraw/zinc/21/82/95/277218295.db2.gz RFPWCQNKUBCFMX-HNNXBMFYSA-N 1 0 273.336 0.482 50 0 CCAARO C[C@@H](C[S@@](C)=O)[NH2+]Cc1cnc(N(C)C)n1C ZINC000168787361 277593047 /nfs/dbraw/zinc/59/30/47/277593047.db2.gz JOGFADDMOWEJRF-XYZCENFISA-N 1 0 258.391 0.343 50 0 CCAARO C[C@@H]1C[NH2+]C[C@H]1C(=O)N[C@@H]1c2ccccc2C[C@@H]1O ZINC000227332338 278842316 /nfs/dbraw/zinc/84/23/16/278842316.db2.gz KQEVHGHFESVWEC-WBMYTEFPSA-N 1 0 260.337 0.616 50 0 CCAARO Cc1cc(N2C[C@@H](C)[C@@](C)(O)C2)nc(N2CCOCC2)[nH+]1 ZINC000091690303 280583813 /nfs/dbraw/zinc/58/38/13/280583813.db2.gz JMJVJSQEXPUIFU-ABAIWWIYSA-N 1 0 292.383 0.829 50 0 CCAARO CC1(C)CN(C(=O)[C@H]2CCCCC(=O)N2)CC[NH2+]1 ZINC000194258802 281209638 /nfs/dbraw/zinc/20/96/38/281209638.db2.gz CWQKQENNZVZIHE-SNVBAGLBSA-N 1 0 253.346 0.256 50 0 CCAARO CN1CCN(C(=O)[C@@H]2CC[C@H]([NH3+])C2)C(C)(C)C1=O ZINC000094866240 290021502 /nfs/dbraw/zinc/02/15/02/290021502.db2.gz NWJHSLRVZKYWMH-ZJUUUORDSA-N 1 0 253.346 0.193 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CCCC[C@H]2C[NH3+])[C@@H](C)CO1 ZINC000247165778 297047731 /nfs/dbraw/zinc/04/77/31/297047731.db2.gz QSKUOZOORMNDGQ-TUAOUCFPSA-N 1 0 291.417 0.154 50 0 CCAARO C[C@H]1CC[C@H](C)[NH+]1CCN1CC[NH+](CC(=O)[O-])CC1 ZINC000237609300 300065726 /nfs/dbraw/zinc/06/57/26/300065726.db2.gz CRDTYBUUJJNFPV-STQMWFEESA-N 1 0 269.389 0.561 50 0 CCAARO COC(=O)c1cc(O)cc(C(=O)N2CC[C@@H](C[NH3+])C2)c1 ZINC000534574441 328309533 /nfs/dbraw/zinc/30/95/33/328309533.db2.gz FNMFUKXJQPHTGL-VIFPVBQESA-N 1 0 278.308 0.600 50 0 CCAARO CCCn1cc(S(=O)(=O)N2CC[C@H]3C[NH2+]C[C@H]32)cn1 ZINC000534585014 328315024 /nfs/dbraw/zinc/31/50/24/328315024.db2.gz VVMCTNBDIADNDS-CMPLNLGQSA-N 1 0 284.385 0.276 50 0 CCAARO C[NH+](C)C1(CNC(=O)c2cncc(=O)[nH]2)CCCC1 ZINC000534586705 328315523 /nfs/dbraw/zinc/31/55/23/328315523.db2.gz SGIJKDMYLQKQBC-UHFFFAOYSA-N 1 0 264.329 0.374 50 0 CCAARO CN(Cc1nc(-c2cccnc2)no1)C(=O)[C@@H]1C=CC[NH2+]1 ZINC000534587852 328316202 /nfs/dbraw/zinc/31/62/02/328316202.db2.gz XQJXSCSFSHBUTR-NSHDSACASA-N 1 0 285.307 0.618 50 0 CCAARO O=C(NCCc1nc(Cc2ccccc2)no1)[C@@H]1C=CC[NH2+]1 ZINC000534590746 328318075 /nfs/dbraw/zinc/31/80/75/328318075.db2.gz RBUGJPAGCMKTJX-ZDUSSCGKSA-N 1 0 298.346 0.847 50 0 CCAARO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCC1)C1CCOCC1 ZINC000534632387 328331997 /nfs/dbraw/zinc/33/19/97/328331997.db2.gz PYSZZXIEKKCJNJ-STQMWFEESA-N 1 0 268.357 0.392 50 0 CCAARO O=C(NCCc1ccc2c(c1)OCO2)[C@H]1C=CC[NH2+]1 ZINC000534633982 328333005 /nfs/dbraw/zinc/33/30/05/328333005.db2.gz UPSRRGBLOBTFSM-LLVKDONJSA-N 1 0 260.293 0.602 50 0 CCAARO C[C@@H]1C[C@H]([NH3+])CCN1C(=O)c1nc2cccnc2[nH]1 ZINC000534635565 328333504 /nfs/dbraw/zinc/33/35/04/328333504.db2.gz OKNFNHDXILBPBQ-RKDXNWHRSA-N 1 0 259.313 0.910 50 0 CCAARO [NH3+][C@H]1CCN(S(=O)(=O)CCOc2ccccc2)C1 ZINC000534639255 328335207 /nfs/dbraw/zinc/33/52/07/328335207.db2.gz WXQWVOGJHSANME-NSHDSACASA-N 1 0 270.354 0.428 50 0 CCAARO CCn1nc(C)cc1S(=O)(=O)N1CC[C@H](C[NH3+])C1 ZINC000534639458 328335405 /nfs/dbraw/zinc/33/54/05/328335405.db2.gz BVRSWWVFFZJDHH-SNVBAGLBSA-N 1 0 272.374 0.181 50 0 CCAARO C[C@@H](CCC(=O)NCCc1cc[nH]n1)[NH+]1CCN(C)CC1 ZINC000534639501 328335570 /nfs/dbraw/zinc/33/55/70/328335570.db2.gz BJWVSNJTYHZNOB-ZDUSSCGKSA-N 1 0 293.415 0.485 50 0 CCAARO CN(Cc1[nH]nc2c1CCCC2)C(=O)C[C@@H]1C[NH2+]CCO1 ZINC000534649993 328336563 /nfs/dbraw/zinc/33/65/63/328336563.db2.gz BPGJFZIYDUXRCS-LLVKDONJSA-N 1 0 292.383 0.625 50 0 CCAARO C[C@H](Cn1cnc2ccccc2c1=O)[NH2+]CCn1cncn1 ZINC000534656033 328339872 /nfs/dbraw/zinc/33/98/72/328339872.db2.gz ZOYMCEIETADTCA-GFCCVEGCSA-N 1 0 298.350 0.666 50 0 CCAARO CC(C)Oc1cncc(N2CCC[N@H+](CCO)CC2)n1 ZINC000195567098 336056491 /nfs/dbraw/zinc/05/64/91/336056491.db2.gz AASDXZXAMDLKPC-UHFFFAOYSA-N 1 0 280.372 0.768 50 0 CCAARO COc1cc(C)ccc1OCC(=O)N1CC[C@H]([NH3+])C1 ZINC000152229693 522276989 /nfs/dbraw/zinc/27/69/89/522276989.db2.gz LCTNJCBIMLGJES-NSHDSACASA-N 1 0 264.325 0.942 50 0 CCAARO Cc1[nH+]c(N2CCCC2)nc(N[C@H]2COC[C@@H]2O)c1C ZINC000584884121 545102431 /nfs/dbraw/zinc/10/24/31/545102431.db2.gz GSDLGWZMTCSVMV-RYUDHWBXSA-N 1 0 278.356 0.865 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000153995928 527653283 /nfs/dbraw/zinc/65/32/83/527653283.db2.gz ALJKQKXYOGECGU-AOOOYVTPSA-N 1 0 280.372 0.625 50 0 CCAARO CO[C@H]1C[N@H+](CCOc2ccc(F)cc2)C[C@@H]1O ZINC000670445399 545235558 /nfs/dbraw/zinc/23/55/58/545235558.db2.gz BNFNYQJQAVWNEA-STQMWFEESA-N 1 0 255.289 0.896 50 0 CCAARO CCc1ccc2ncn([C@@H]3C[NH2+]C[C@H]3O)c(=O)c2c1 ZINC000670445267 545235629 /nfs/dbraw/zinc/23/56/29/545235629.db2.gz XXHGEIAXPOZGFV-CHWSQXEVSA-N 1 0 259.309 0.464 50 0 CCAARO CCc1ncc(C[N@@H+]2CC[C@H](CC(=O)NC)C2)cn1 ZINC000670453655 545235993 /nfs/dbraw/zinc/23/59/93/545235993.db2.gz QZTXDQOBQNPMCR-LLVKDONJSA-N 1 0 262.357 0.997 50 0 CCAARO O=c1c2cccnc2ncn1[C@H]1COC2(C1)CC[NH2+]CC2 ZINC000670455823 545236319 /nfs/dbraw/zinc/23/63/19/545236319.db2.gz PMMAQPRIWDOFEX-LLVKDONJSA-N 1 0 286.335 0.875 50 0 CCAARO CN1C(=O)N(C)C2(CC[NH+](CC[C@@H]3CCOC3)CC2)C1=O ZINC000670457151 545236370 /nfs/dbraw/zinc/23/63/70/545236370.db2.gz MPYOUWCALAKHQC-GFCCVEGCSA-N 1 0 295.383 0.771 50 0 CCAARO C[N@@H+]1CC[C@@H](NC(=O)C2(N3CCOCC3)CCCCC2)C1 ZINC000670466585 545237098 /nfs/dbraw/zinc/23/70/98/545237098.db2.gz JZSCFJUKDMLOPR-CQSZACIVSA-N 1 0 295.427 0.842 50 0 CCAARO CC(C)(C)OC(=O)[C@@H]1C[C@@H]([NH3+])[C@@H](n2ccnn2)C1 ZINC000675050848 545320353 /nfs/dbraw/zinc/32/03/53/545320353.db2.gz UIIHLQIYHBLSOW-BBBLOLIVSA-N 1 0 252.318 0.898 50 0 CCAARO CC1(C)CNC(=O)[C@H]1[NH2+]CCCNC(=O)c1cccs1 ZINC000863982380 614697065 /nfs/dbraw/zinc/69/70/65/614697065.db2.gz HARMQYUDPJQENE-LLVKDONJSA-N 1 0 295.408 0.982 50 0 CCAARO CC1(C)[C@H]([NH3+])C[C@H]1NC(=O)c1ccccc1OCC(N)=O ZINC000864091903 614862332 /nfs/dbraw/zinc/86/23/32/614862332.db2.gz ITNFNDCUCTWMPC-VXGBXAGGSA-N 1 0 291.351 0.406 50 0 CCAARO CCn1ncnc1CNC[C@@H]1CC[N@H+](CCOC)C1 ZINC000952975462 615736636 /nfs/dbraw/zinc/73/66/36/615736636.db2.gz ZJMMCRKZJHOKJF-LBPRGKRZSA-N 1 0 267.377 0.356 50 0 CCAARO CC[C@H](O)CN1CCN(C(=O)[C@@]2(C)CCC[NH2+]C2)CC1 ZINC000888096420 615828313 /nfs/dbraw/zinc/82/83/13/615828313.db2.gz UTLSGZHYRWTZIA-ZFWWWQNUSA-N 1 0 283.416 0.291 50 0 CCAARO C[N@H+](CCCO)C[C@@H]1CN(C(=O)OC(C)(C)C)CCO1 ZINC000852013538 616075922 /nfs/dbraw/zinc/07/59/22/616075922.db2.gz UXQTVSAUDHSFQJ-GFCCVEGCSA-N 1 0 288.388 0.937 50 0 CCAARO CON1CCC(CC(=O)NC[C@@H]2CCC[NH2+]2)CC1 ZINC000864091276 617086468 /nfs/dbraw/zinc/08/64/68/617086468.db2.gz AOXHZDKTVGSYMP-LBPRGKRZSA-N 1 0 255.362 0.518 50 0 CCAARO Cc1cnccc1C(=O)N1CCN2CC[N@@H+](C)C[C@H]2C1 ZINC000299803100 625665327 /nfs/dbraw/zinc/66/53/27/625665327.db2.gz WPAXFTHMUSVLTK-ZDUSSCGKSA-N 1 0 274.368 0.462 50 0 CCAARO C[C@H](CN(CCO)Cc1nccn1C)[NH+]1CCCC1 ZINC000244811658 630844322 /nfs/dbraw/zinc/84/43/22/630844322.db2.gz SISVKROVWLGPFH-CYBMUJFWSA-N 1 0 266.389 0.699 50 0 CCAARO C[C@@H]1CC[NH2+][C@@H](C)[C@H]1NC(=O)COCc1nccn1C ZINC000888096833 631289394 /nfs/dbraw/zinc/28/93/94/631289394.db2.gz SDXDOKJMCWZGAU-SUNKGSAMSA-N 1 0 280.372 0.439 50 0 CCAARO O=C(/C=C/c1c(F)cccc1F)N[C@H]1C[NH2+]C[C@H]1O ZINC000888096604 631290543 /nfs/dbraw/zinc/29/05/43/631290543.db2.gz LWVDSSOIMLUHJQ-RUULKOMLSA-N 1 0 268.263 0.427 50 0 CCAARO O=C(C[C@H]1CCS(=O)(=O)C1)Nc1cnc2n1CCCC2 ZINC000067954974 638232243 /nfs/dbraw/zinc/23/22/43/638232243.db2.gz XLSLXWKXROPUSP-SNVBAGLBSA-N 1 0 297.380 0.983 50 0 CCAARO CN1CCC[C@@](O)(C[NH2+]CCc2ccccc2F)C1=O ZINC000012298219 639668431 /nfs/dbraw/zinc/66/84/31/639668431.db2.gz SLYDEOQURPIYNG-OAHLLOKOSA-N 1 0 280.343 0.941 50 0 CCAARO Cc1cc(C(=O)N(C)CC[N@H+](C)CCO)ns1 ZINC000863948405 645147071 /nfs/dbraw/zinc/14/70/71/645147071.db2.gz OZNUKXWRXZVFBF-UHFFFAOYSA-N 1 0 257.359 0.448 50 0 CCAARO C[C@H](C[N@H+](C)CCO)NCc1cn2c(n1)SCC2 ZINC000952980155 649614246 /nfs/dbraw/zinc/61/42/46/649614246.db2.gz YFUIGDZWPRTRPA-SNVBAGLBSA-N 1 0 270.402 0.391 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@@H](C(=O)N2C[C@@H]3CC=CC[C@@H]3C2)C1 ZINC000952982676 649615025 /nfs/dbraw/zinc/61/50/25/649615025.db2.gz BYNLBMMDWAOGPH-HZSPNIEDSA-N 1 0 291.395 0.608 50 0 CCAARO Cc1nonc1C[N@@H+]1CC[C@]2(C1)CCCN(CCO)C2=O ZINC000091321873 649703428 /nfs/dbraw/zinc/70/34/28/649703428.db2.gz FVRQXJDXWYYXNS-AWEZNQCLSA-N 1 0 294.355 0.185 50 0 CCAARO CCc1cc(NC[C@H]2CCS(=O)(=O)C2)nc(N(C)C)[nH+]1 ZINC000032578143 816361705 /nfs/dbraw/zinc/36/17/05/816361705.db2.gz AVHCFUNOXFAWPC-SNVBAGLBSA-N 1 0 298.412 0.952 50 0 CCAARO CN(CC1CC[NH+](C)CC1)c1nc(N)nc2n[nH]cc21 ZINC000032593264 816389675 /nfs/dbraw/zinc/38/96/75/816389675.db2.gz BTPLOAFCVXOESH-UHFFFAOYSA-N 1 0 275.360 0.713 50 0 CCAARO Cc1cc(N2CCS(=O)(=O)CC2)nc(N2CCCC2)[nH+]1 ZINC000032603451 816407004 /nfs/dbraw/zinc/40/70/04/816407004.db2.gz ANYGTXAYTLGAQO-UHFFFAOYSA-N 1 0 296.396 0.620 50 0 CCAARO C[C@H](CNS(=O)(=O)C1CC1)[NH2+]CCC1(O)CCCC1 ZINC000821344955 821461538 /nfs/dbraw/zinc/46/15/38/821461538.db2.gz TXEMDJDJTQVJKO-LLVKDONJSA-N 1 0 290.429 0.742 50 0 CCAARO Cc1nncn1CC[N@@H+]1C[C@H](O)[C@@H](OC(C)C)C1 ZINC000821956907 821472506 /nfs/dbraw/zinc/47/25/06/821472506.db2.gz YCVNAJSTKLVDMM-RYUDHWBXSA-N 1 0 254.334 0.057 50 0 CCAARO CN(C)C1=NC2(CC[NH+]([C@@H]3CCCOC3)CC2)C(=O)N1 ZINC000823652369 821525647 /nfs/dbraw/zinc/52/56/47/821525647.db2.gz FEQGKKYZEGKZIA-LLVKDONJSA-N 1 0 280.372 0.047 50 0 CCAARO COCCc1ncc(C[N@@H+]2CC[C@@H](OC)C2)cn1 ZINC000824462344 821632191 /nfs/dbraw/zinc/63/21/91/821632191.db2.gz IEWRCIMYWPXYHJ-GFCCVEGCSA-N 1 0 251.330 0.886 50 0 CCAARO OC[C@H]1CCC[N@H+](CCCNc2cnccn2)C1 ZINC000828711187 821814156 /nfs/dbraw/zinc/81/41/56/821814156.db2.gz OZGAOYVOXZWOGV-LBPRGKRZSA-N 1 0 250.346 0.983 50 0 CCAARO C[N@@H+]1CCC[C@@H]1CCNS(=O)(=O)N1CCCCC1 ZINC000220340966 839628768 /nfs/dbraw/zinc/62/87/68/839628768.db2.gz BOHGWKAKGUQQPG-GFCCVEGCSA-N 1 0 275.418 0.791 50 0 CCAARO O=c1ccncn1CC1CC[NH+]([C@H]2CC[C@@H]2O)CC1 ZINC000585636870 840933542 /nfs/dbraw/zinc/93/35/42/840933542.db2.gz OEZMFHZWRQYYOP-STQMWFEESA-N 1 0 263.341 0.479 50 0 CCAARO Cc1[nH]c2ccccc2c1CC(=O)NC[C@@]1(O)CC[NH2+]C1 ZINC000072166044 854028596 /nfs/dbraw/zinc/02/85/96/854028596.db2.gz IHFSOJICYAOQLQ-MRXNPFEDSA-N 1 0 287.363 0.859 50 0 CCAARO CN(CCc1cccs1)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000093289726 349535913 /nfs/dbraw/zinc/53/59/13/349535913.db2.gz CQPWACNZRZYQJK-ONGXEEELSA-N 1 0 254.355 0.472 50 0 CCAARO CSCc1noc([C@H]2CC(=O)N(CC[NH+](C)C)C2)n1 ZINC000096141562 185106251 /nfs/dbraw/zinc/10/62/51/185106251.db2.gz SGTACPBVBZCLQP-VIFPVBQESA-N 1 0 284.385 0.810 50 0 CCAARO Cc1nnc(NCC[C@H]2CCC(=O)N2CC[NH+](C)C)o1 ZINC000095361147 349603326 /nfs/dbraw/zinc/60/33/26/349603326.db2.gz IGCAKOCRFVXGLL-LLVKDONJSA-N 1 0 281.360 0.733 50 0 CCAARO Cc1cc(CNC(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)no1 ZINC000095371385 349604087 /nfs/dbraw/zinc/60/40/87/349604087.db2.gz LVDJBZGDLKPEBP-NSHDSACASA-N 1 0 294.355 0.009 50 0 CCAARO O=C(N[C@@H]1C[N@H+](C2CCC2)C[C@H]1CO)c1cnccn1 ZINC000253413078 352533963 /nfs/dbraw/zinc/53/39/63/352533963.db2.gz SYSUQSAUCZICTE-GXFFZTMASA-N 1 0 276.340 0.052 50 0 CCAARO O=C(Cn1cc([C@H]2CCC[NH2+]C2)nn1)N1CCCC1 ZINC000095384653 349606506 /nfs/dbraw/zinc/60/65/06/349606506.db2.gz ARQJNUYYJILAKI-NSHDSACASA-N 1 0 263.345 0.368 50 0 CCAARO CCn1c(C)nnc1CN(C(C)=O)[C@@H]1CC[NH2+]C1 ZINC000095401996 349608253 /nfs/dbraw/zinc/60/82/53/349608253.db2.gz KCKOAWZNQBGYIT-LLVKDONJSA-N 1 0 251.334 0.317 50 0 CCAARO O=C(NCC1(CO)CC1)NC1CC[NH+](C2CC2)CC1 ZINC000095406295 349608368 /nfs/dbraw/zinc/60/83/68/349608368.db2.gz SIZNFXUSNMDKGA-UHFFFAOYSA-N 1 0 267.373 0.685 50 0 CCAARO [NH3+]C[C@@H](NS(=O)(=O)c1cccc(F)c1F)C1CC1 ZINC000095432120 349610367 /nfs/dbraw/zinc/61/03/67/349610367.db2.gz SVSYHZXPWPPUGB-SECBINFHSA-N 1 0 276.308 0.980 50 0 CCAARO Cc1ncnc(N2CCC[C@](O)(C[NH+](C)C)C2)c1C ZINC000095375648 349605449 /nfs/dbraw/zinc/60/54/49/349605449.db2.gz BMMDVSMWCYLUNT-AWEZNQCLSA-N 1 0 264.373 0.986 50 0 CCAARO Cn1cc(C(=O)Nc2ccc(N3CC[NH2+]CC3)cn2)cn1 ZINC000095970945 349615858 /nfs/dbraw/zinc/61/58/58/349615858.db2.gz SIQQEZIIANZOCT-UHFFFAOYSA-N 1 0 286.339 0.477 50 0 CCAARO CN(C[C@H](O)CN1CC[NH+](C)CC1)c1ccccn1 ZINC000097104649 349627827 /nfs/dbraw/zinc/62/78/27/349627827.db2.gz GMUCAWHNIUUMPQ-ZDUSSCGKSA-N 1 0 264.373 0.126 50 0 CCAARO COCCCn1ccc(NC(=O)N2CC([NH+](C)C)C2)n1 ZINC000097113301 349629059 /nfs/dbraw/zinc/62/90/59/349629059.db2.gz RPZVADYZVQKUDE-UHFFFAOYSA-N 1 0 281.360 0.697 50 0 CCAARO CCc1cc(C(=O)NCCCC[NH2+]C)cc(=O)[nH]1 ZINC000097323901 349638092 /nfs/dbraw/zinc/63/80/92/349638092.db2.gz RDCZYRYWDTVPNU-UHFFFAOYSA-N 1 0 251.330 0.667 50 0 CCAARO C[C@@H]1CN(C(=O)c2cnc(-c3ccncc3)nc2)CC[NH2+]1 ZINC000097463621 349641643 /nfs/dbraw/zinc/64/16/43/349641643.db2.gz LIIBKRIROQBSAF-LLVKDONJSA-N 1 0 283.335 0.973 50 0 CCAARO [NH3+]Cc1ccc(C(=O)NCCCn2ccnn2)cc1 ZINC000126052818 187213136 /nfs/dbraw/zinc/21/31/36/187213136.db2.gz YGZPZUXNLMZRLP-UHFFFAOYSA-N 1 0 259.313 0.557 50 0 CCAARO O=C1CCCN1C[C@H](O)C[N@@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000107321261 349737154 /nfs/dbraw/zinc/73/71/54/349737154.db2.gz UNIJUVZWDRBBKV-QWHCGFSZSA-N 1 0 292.383 0.572 50 0 CCAARO CN1CCO[C@H](C[NH2+]C[C@@H](O)COc2ccc(F)cc2)C1 ZINC000106844204 349733798 /nfs/dbraw/zinc/73/37/98/349733798.db2.gz UZEUBKOZWDBLBJ-UKRRQHHQSA-N 1 0 298.358 0.486 50 0 CCAARO COC[C@H](O)C[N@@H+]1CCN(c2cccc(C)n2)C[C@@H]1C ZINC000110595563 349761491 /nfs/dbraw/zinc/76/14/91/349761491.db2.gz QWLXABIVUXSADI-UONOGXRCSA-N 1 0 279.384 0.908 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCC[C@@H](c2ccnc(C)n2)C1 ZINC000601831633 362405222 /nfs/dbraw/zinc/40/52/22/362405222.db2.gz AKFISSLMTKXODO-OLZOCXBDSA-N 1 0 265.357 0.972 50 0 CCAARO COc1cc2nc(C)n(CC[NH3+])c(=O)c2cc1OC ZINC000085863632 179191174 /nfs/dbraw/zinc/19/11/74/179191174.db2.gz SXHDKOAVEWSMNX-UHFFFAOYSA-N 1 0 263.297 0.681 50 0 CCAARO O=C(Cc1noc([C@@H]2C[NH2+]CCO2)n1)NC1CCCCC1 ZINC000261610067 137012342 /nfs/dbraw/zinc/01/23/42/137012342.db2.gz ARAAOUDTSKJIRV-NSHDSACASA-N 1 0 294.355 0.722 50 0 CCAARO Cc1cc(CC(=O)N2CC[C@@H]([NH3+])C(C)(C)C2)[nH]n1 ZINC000262181271 137029624 /nfs/dbraw/zinc/02/96/24/137029624.db2.gz ZCQCKDPBLXYVGY-LLVKDONJSA-N 1 0 250.346 0.846 50 0 CCAARO CC(C)(C)OC(=O)CC[NH+]1CCC(C(N)=O)CC1 ZINC000000053539 347937447 /nfs/dbraw/zinc/93/74/47/347937447.db2.gz OFKHRVTUYSXHDZ-UHFFFAOYSA-N 1 0 256.346 0.916 50 0 CCAARO COC(=O)[C@H](CCC[NH3+])NC(=O)c1ccccc1 ZINC000001576210 347957237 /nfs/dbraw/zinc/95/72/37/347957237.db2.gz RDQQPDCPZUNFDX-NSHDSACASA-N 1 0 250.298 0.697 50 0 CCAARO CN(C)C(=O)CSc1nnc(CCCCC[NH3+])o1 ZINC000002370585 347965666 /nfs/dbraw/zinc/96/56/66/347965666.db2.gz HSLDDEIYTSEKET-UHFFFAOYSA-N 1 0 272.374 0.921 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccc2c(c1)OCO2 ZINC000002851234 347973734 /nfs/dbraw/zinc/97/37/34/347973734.db2.gz BVYPPZOHRIEUEW-UHFFFAOYSA-N 1 0 279.296 0.032 50 0 CCAARO CCOC(=O)N1CCN(C2CC[NH+](C)CC2)CC1 ZINC000000220212 347942440 /nfs/dbraw/zinc/94/24/40/347942440.db2.gz XDHQJUWHSNZMBA-UHFFFAOYSA-N 1 0 255.362 0.855 50 0 CCAARO Cc1nonc1OCC(C)([NH3+])COc1nonc1C ZINC000000247980 347943246 /nfs/dbraw/zinc/94/32/46/347943246.db2.gz QSXBZWDAFWGCEF-UHFFFAOYSA-N 1 0 269.261 0.245 50 0 CCAARO CCN1CCN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CC1 ZINC000004204336 347991535 /nfs/dbraw/zinc/99/15/35/347991535.db2.gz JHRGPFIZYCKFGS-AWEZNQCLSA-N 1 0 261.369 0.721 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)Nc1ccc2c(c1)OCO2 ZINC000004476512 347995655 /nfs/dbraw/zinc/99/56/55/347995655.db2.gz JPFXBSIBVLLHMO-UHFFFAOYSA-N 1 0 293.323 0.422 50 0 CCAARO Cc1ccc(CN2CC[NH2+][C@@H]3CS(=O)(=O)C[C@@H]32)o1 ZINC000253495372 352536589 /nfs/dbraw/zinc/53/65/89/352536589.db2.gz AZHHKJAUWJOYKZ-NEPJUHHUSA-N 1 0 270.354 0.159 50 0 CCAARO [NH3+]CCc1nc2ccccc2n1CCN1CCOCC1 ZINC000019734138 348068023 /nfs/dbraw/zinc/06/80/23/348068023.db2.gz YPKCCSWKUZTJSO-UHFFFAOYSA-N 1 0 274.368 0.870 50 0 CCAARO Cc1ncc2c(c1-c1noc(Cn3cncn3)n1)CC[NH2+]C2 ZINC000019836434 348070624 /nfs/dbraw/zinc/07/06/24/348070624.db2.gz NERFUADVWQEYAR-UHFFFAOYSA-N 1 0 297.322 0.726 50 0 CCAARO O=C(CN1CC[NH2+]CC1)N1CCc2ccccc2C1 ZINC000019976617 348074969 /nfs/dbraw/zinc/07/49/69/348074969.db2.gz ICDIJXYPPKYBSD-UHFFFAOYSA-N 1 0 259.353 0.477 50 0 CCAARO COC(=O)c1c(C)[n+](C)cc2c1CO[C@@H](C)OC2 ZINC000020069269 348077099 /nfs/dbraw/zinc/07/70/99/348077099.db2.gz QPKNQQYFBAPCHQ-VIFPVBQESA-N 1 0 252.290 0.999 50 0 CCAARO O=C1C2CN3CC1(Cc1ccc(O)cc1)C[N@@H+](C2)CC3 ZINC000022342554 348082559 /nfs/dbraw/zinc/08/25/59/348082559.db2.gz WOAGOHDOFMXTJL-UHFFFAOYSA-N 1 0 272.348 0.751 50 0 CCAARO O=C(C[NH2+]CCCN1CCOCC1)NCC1CCCCC1 ZINC000035124828 348157813 /nfs/dbraw/zinc/15/78/13/348157813.db2.gz JKDFCLYNXPJLRR-UHFFFAOYSA-N 1 0 297.443 0.995 50 0 CCAARO CC(C)[NH2+]C[C@H](O)CN1C(=O)COc2ccccc21 ZINC000036950794 348174804 /nfs/dbraw/zinc/17/48/04/348174804.db2.gz HRTACSWYUYQKBT-NSHDSACASA-N 1 0 264.325 0.771 50 0 CCAARO CC(C)[C@@H]([NH3+])C(=O)Nc1ccc(-n2cncn2)nc1 ZINC000037020447 348180497 /nfs/dbraw/zinc/18/04/97/348180497.db2.gz BJHBDHDAXHITFL-LLVKDONJSA-N 1 0 260.301 0.584 50 0 CCAARO O=S(=O)(NC1CC[NH2+]CC1)c1cc(F)ccc1F ZINC000037116486 348184742 /nfs/dbraw/zinc/18/47/42/348184742.db2.gz RXTKFNVTIFPHRL-UHFFFAOYSA-N 1 0 276.308 0.995 50 0 CCAARO O=C(NC1CC1)[C@H]1CCCN1C(=O)[C@@H]1CCC[NH2+]1 ZINC000037806219 348207658 /nfs/dbraw/zinc/20/76/58/348207658.db2.gz JCWCDLBFPINFEX-WDEREUQCSA-N 1 0 251.330 0.008 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)CNC(=O)C(C)(C)C ZINC000041975053 348263154 /nfs/dbraw/zinc/26/31/54/348263154.db2.gz IIKQQADHQMXUKD-NSHDSACASA-N 1 0 269.389 0.749 50 0 CCAARO O=C(NCc1cccc(Br)c1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000042419120 348279343 /nfs/dbraw/zinc/27/93/43/348279343.db2.gz ODTXPUOASNIPPJ-WDEREUQCSA-N 1 0 299.168 0.788 50 0 CCAARO O=C1c2ccccc2C(=O)N1CC[N@H+]1CCC[C@H](O)C1 ZINC000042975591 348302757 /nfs/dbraw/zinc/30/27/57/348302757.db2.gz NZKXLSFKDXKFEF-NSHDSACASA-N 1 0 274.320 0.739 50 0 CCAARO Cc1cc(C(=O)NCCCN2CC[NH+](C)CC2)on1 ZINC000048291013 348404587 /nfs/dbraw/zinc/40/45/87/348404587.db2.gz XULWNWDSHAHBSG-UHFFFAOYSA-N 1 0 266.345 0.350 50 0 CCAARO C[N@@H+]1CC[C@H](NS(=O)(=O)Cc2ccccc2)C1 ZINC000048907771 348429691 /nfs/dbraw/zinc/42/96/91/348429691.db2.gz RCUPNXSBBANEAN-LBPRGKRZSA-N 1 0 254.355 0.810 50 0 CCAARO Cc1cccc(S(=O)(=O)N2CC[C@@H](C[NH3+])C2)c1 ZINC000050246494 348471765 /nfs/dbraw/zinc/47/17/65/348471765.db2.gz VBIYRNNHCXRBRR-NSHDSACASA-N 1 0 254.355 0.964 50 0 CCAARO Cc1ccc(F)c(S(=O)(=O)N[C@H]2CC[NH2+]C2)c1 ZINC000052093410 348504239 /nfs/dbraw/zinc/50/42/39/348504239.db2.gz DVBFTUXPDVILLK-VIFPVBQESA-N 1 0 258.318 0.774 50 0 CCAARO O=S1(=O)C[C@H](O)[C@@H]([NH2+]CCc2c[nH]c3ccccc23)C1 ZINC000057159927 348603266 /nfs/dbraw/zinc/60/32/66/348603266.db2.gz UFAAYWBOLAACQX-KBPBESRZSA-N 1 0 294.376 0.458 50 0 CCAARO C/C(=C\C(=O)NCCN1CC[NH+](C)CC1)C1CC1 ZINC000055095452 348570369 /nfs/dbraw/zinc/57/03/69/348570369.db2.gz YPTBWHZWPZLGFC-VAWYXSNFSA-N 1 0 251.374 0.706 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)C1(c2ccccc2)CC1 ZINC000061618323 348656377 /nfs/dbraw/zinc/65/63/77/348656377.db2.gz SANYIDZCFPJGMP-STQMWFEESA-N 1 0 260.337 0.821 50 0 CCAARO Nc1nc(Cl)cc(N2CC[NH+](CCCO)CC2)n1 ZINC000060332591 348641522 /nfs/dbraw/zinc/64/15/22/348641522.db2.gz FFYIHRLAKLYRAH-UHFFFAOYSA-N 1 0 271.752 0.217 50 0 CCAARO CCS(=O)(=O)N1CCC[N@H+](CCCOC)CC1 ZINC000060357996 348642427 /nfs/dbraw/zinc/64/24/27/348642427.db2.gz SIGZWVRQPIMCQZ-UHFFFAOYSA-N 1 0 264.391 0.380 50 0 CCAARO C[C@]1(C(=O)NC2CCS(=O)(=O)CC2)CCC[NH2+]C1 ZINC000062854382 348670077 /nfs/dbraw/zinc/67/00/77/348670077.db2.gz FYSNIKOVZGIFAO-LBPRGKRZSA-N 1 0 274.386 0.070 50 0 CCAARO Cc1[nH+]c(N(C)C)nc(NCCc2nn[nH]n2)c1C ZINC000065455061 348717227 /nfs/dbraw/zinc/71/72/27/348717227.db2.gz YLJGALUBTQYBNL-UHFFFAOYSA-N 1 0 262.321 0.327 50 0 CCAARO CCOCCO[C@H](C)C(=O)NC[C@H]1CC[N@H+](C)C1 ZINC000065516453 348720279 /nfs/dbraw/zinc/72/02/79/348720279.db2.gz HIGUVKIQIXCSFY-VXGBXAGGSA-N 1 0 258.362 0.496 50 0 CCAARO CCC(=O)N1CCN(C(=O)[C@@H]2CCCC[N@H+]2CC)CC1 ZINC000065554930 348722122 /nfs/dbraw/zinc/72/21/22/348722122.db2.gz BBMUWJVZWYGNLY-ZDUSSCGKSA-N 1 0 281.400 0.942 50 0 CCAARO CCC(=O)N1CCN(C(=O)[C@H]2CCCC[N@H+]2CC)CC1 ZINC000065554933 348722443 /nfs/dbraw/zinc/72/24/43/348722443.db2.gz BBMUWJVZWYGNLY-CYBMUJFWSA-N 1 0 281.400 0.942 50 0 CCAARO C[N@@H+]1C[C@H](NC(=O)c2cccc3nccnc32)C[C@H]1CO ZINC000065375245 348711422 /nfs/dbraw/zinc/71/14/22/348711422.db2.gz DMQCYRJELRVUDE-MNOVXSKESA-N 1 0 286.335 0.425 50 0 CCAARO CC(C)[NH+]1CCC(C(=O)N[C@@H]2C=CS(=O)(=O)C2)CC1 ZINC000065371472 348711979 /nfs/dbraw/zinc/71/19/79/348711979.db2.gz UJSXUUZJPUQURP-GFCCVEGCSA-N 1 0 286.397 0.534 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1[nH]cnc1C ZINC000067433838 348773998 /nfs/dbraw/zinc/77/39/98/348773998.db2.gz LZSYJMWORAPZQS-QWRGUYRKSA-N 1 0 293.371 0.128 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1cc2ccccc2cn1 ZINC000067489703 348775815 /nfs/dbraw/zinc/77/58/15/348775815.db2.gz XWBQHYMTVXAYRD-JSGCOSHPSA-N 1 0 298.346 0.523 50 0 CCAARO CCCCOCC(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)NC(C)C ZINC000067559185 348777729 /nfs/dbraw/zinc/77/77/29/348777729.db2.gz GYEABRSNMFJRJL-RYUDHWBXSA-N 1 0 285.388 0.256 50 0 CCAARO NS(=O)(=O)c1ccsc1C(=O)N[C@@H]1CC[C@@H]([NH3+])C1 ZINC000067743685 348784173 /nfs/dbraw/zinc/78/41/73/348784173.db2.gz WWPXRZFPTMOYAO-RNFRBKRXSA-N 1 0 289.382 0.005 50 0 CCAARO CC(C)c1cc(C(=O)N2C[C@H]([NH+](C)C)C[C@H]2CO)[nH]n1 ZINC000067820073 348785920 /nfs/dbraw/zinc/78/59/20/348785920.db2.gz AWWRJVYRMUMRHO-MNOVXSKESA-N 1 0 280.372 0.670 50 0 CCAARO CCn1c(=O)n(CCn2ccnc2)nc1[C@H]1CCC[NH2+]C1 ZINC000067849982 348787644 /nfs/dbraw/zinc/78/76/44/348787644.db2.gz RTINTVMTCFWYOG-LBPRGKRZSA-N 1 0 290.371 0.428 50 0 CCAARO CC1CC[NH+](C[C@@H](O)CN2CCc3c(ncn3C)C2)CC1 ZINC000069463648 348846508 /nfs/dbraw/zinc/84/65/08/348846508.db2.gz ILYLNAGSWAOQAO-CQSZACIVSA-N 1 0 292.427 0.871 50 0 CCAARO CO[C@@H](C)C(=O)NCC(C)(C)N1CCC([NH+](C)C)CC1 ZINC000068501712 348812915 /nfs/dbraw/zinc/81/29/15/348812915.db2.gz APKHCTBGGJOZJP-LBPRGKRZSA-N 1 0 285.432 0.942 50 0 CCAARO CC1CCC(NC(=O)C[NH2+]C2(CO)CCOCC2)CC1 ZINC000069248154 348837612 /nfs/dbraw/zinc/83/76/12/348837612.db2.gz NJSRMMIUSGPDCR-UHFFFAOYSA-N 1 0 284.400 0.812 50 0 CCAARO Cc1nc2n(n1)C[C@@H]([NH2+]CCC(=O)N1CCCCC1)CC2 ZINC000069705954 348858706 /nfs/dbraw/zinc/85/87/06/348858706.db2.gz UDWVABUSBPPGHT-ZDUSSCGKSA-N 1 0 291.399 0.894 50 0 CCAARO CC[C@H]1CN(C(=O)C[NH2+][C@H](C)Cn2cc(C)cn2)CCO1 ZINC000069819957 348862675 /nfs/dbraw/zinc/86/26/75/348862675.db2.gz MRUWDMGOHHDDNN-KGLIPLIRSA-N 1 0 294.399 0.807 50 0 CCAARO CC[C@@H]1C[N@H+](CCC(=O)N(C)C)CCN1CCOC ZINC000069840636 348863493 /nfs/dbraw/zinc/86/34/93/348863493.db2.gz QYVOUELGXNBDTE-CYBMUJFWSA-N 1 0 271.405 0.507 50 0 CCAARO O[C@H](Cn1cccn1)C[N@@H+]1CCCC[C@H]1Cn1cccn1 ZINC000069946523 348866845 /nfs/dbraw/zinc/86/68/45/348866845.db2.gz MDMPEJCURGNABH-GJZGRUSLSA-N 1 0 289.383 0.995 50 0 CCAARO CC(C)(C)[C@@H](O)C[NH+]1CCN(C(=O)COCC2CC2)CC1 ZINC000069929191 348867288 /nfs/dbraw/zinc/86/72/88/348867288.db2.gz HPXITHCOHIZZOI-AWEZNQCLSA-N 1 0 298.427 0.964 50 0 CCAARO CCC(=O)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1CC(=O)NC ZINC000072268863 348918099 /nfs/dbraw/zinc/91/80/99/348918099.db2.gz VKOGSILDSSDYEH-NWDGAFQWSA-N 1 0 267.373 0.598 50 0 CCAARO COCCNC(=O)C[NH2+][C@@H](C)[C@@H](C)n1cccn1 ZINC000072269721 348918190 /nfs/dbraw/zinc/91/81/90/348918190.db2.gz QHTJZYCZMUYJFC-WDEREUQCSA-N 1 0 254.334 0.185 50 0 CCAARO Cc1cc(N(C)C)nc(N2CC[N@@H+](C[C@@H](C)O)[C@H](C)C2)n1 ZINC000072276326 348918901 /nfs/dbraw/zinc/91/89/01/348918901.db2.gz PPSOJJOAYZYLJI-CHWSQXEVSA-N 1 0 293.415 0.742 50 0 CCAARO O=[S@](CC[NH2+][C@@H]1CCc2ncnn2C1)c1ccccc1 ZINC000075603451 349040566 /nfs/dbraw/zinc/04/05/66/349040566.db2.gz RDJWOAWKRZVPNX-ODXCJYRJSA-N 1 0 290.392 0.990 50 0 CCAARO COc1ccc([C@@H](O)C[NH2+][C@H]2CCc3ncnn3C2)cc1 ZINC000075603487 349040975 /nfs/dbraw/zinc/04/09/75/349040975.db2.gz LIDGRHAEKNDSPB-JSGCOSHPSA-N 1 0 288.351 0.925 50 0 CCAARO CC[C@H]1COCCN1C(=O)CN(C)C1CC[NH2+]CC1 ZINC000077439966 349109682 /nfs/dbraw/zinc/10/96/82/349109682.db2.gz IGUSKJJVIGBBQD-LBPRGKRZSA-N 1 0 269.389 0.308 50 0 CCAARO CC[N@H+](C)[C@@H](C)C(=O)Nc1cccc(S(N)(=O)=O)c1 ZINC000080112175 349202295 /nfs/dbraw/zinc/20/22/95/349202295.db2.gz KFRSCEAXJKJEHJ-VIFPVBQESA-N 1 0 285.369 0.613 50 0 CCAARO COc1coc(C(=O)N2CCCC[C@@H]([NH3+])C2)cc1=O ZINC000082106390 349291127 /nfs/dbraw/zinc/29/11/27/349291127.db2.gz YMHAXLWQTKGCDM-SECBINFHSA-N 1 0 266.297 0.602 50 0 CCAARO Cc1nccn1CCC(=O)N1CCCC[C@@H]([NH3+])C1 ZINC000082109183 349291209 /nfs/dbraw/zinc/29/12/09/349291209.db2.gz RUFWPTXYZLIYBP-GFCCVEGCSA-N 1 0 250.346 0.921 50 0 CCAARO O=c1[nH]c(N[C@@H]2CCSC2)nc2c1CC[NH2+]C2 ZINC000082162179 349292203 /nfs/dbraw/zinc/29/22/03/349292203.db2.gz KVIJMGQLSQOAEU-SSDOTTSWSA-N 1 0 252.343 0.333 50 0 CCAARO CNC(=O)[C@H]1CCCC[N@@H+]1CCOC[C@@H]1CCCO1 ZINC000083881799 349312682 /nfs/dbraw/zinc/31/26/82/349312682.db2.gz PPKICXSRXFNDGX-QWHCGFSZSA-N 1 0 270.373 0.783 50 0 CCAARO CC(C)CNC(=O)[C@@H](C)N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000084544290 349323120 /nfs/dbraw/zinc/32/31/20/349323120.db2.gz ASIVYRRXNYXOHD-HUUCEWRRSA-N 1 0 297.443 0.801 50 0 CCAARO CC1(C)C[C@@H]([NH2+]CCN2CCCS2(=O)=O)C(C)(C)O1 ZINC000089519510 349392808 /nfs/dbraw/zinc/39/28/08/349392808.db2.gz YLTXHAQHTIBFTI-LLVKDONJSA-N 1 0 290.429 0.958 50 0 CCAARO C[NH+]1CCN(C(C)(C)CNC(=O)NCc2cc[nH]n2)CC1 ZINC000089761771 349406923 /nfs/dbraw/zinc/40/69/23/349406923.db2.gz UGVILCKHRLMJMH-UHFFFAOYSA-N 1 0 294.403 0.235 50 0 CCAARO CCn1cnnc1CNC(=O)NC[C@@H]1CC[N@H+](CC)C1 ZINC000089310147 349381935 /nfs/dbraw/zinc/38/19/35/349381935.db2.gz WMTLEZLXVNXCAZ-NSHDSACASA-N 1 0 280.376 0.439 50 0 CCAARO CN1C[C@H]([NH2+][C@@H]2CCN(CC(F)(F)F)C2)CCC1=O ZINC000089374911 349383742 /nfs/dbraw/zinc/38/37/42/349383742.db2.gz ORARMQQAROKXDE-NXEZZACHSA-N 1 0 279.306 0.833 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCC[C@@H](Cc2nccn2C)C1 ZINC000090004241 349420200 /nfs/dbraw/zinc/42/02/00/349420200.db2.gz CGDSHTZYWIGCMX-STQMWFEESA-N 1 0 267.373 0.682 50 0 CCAARO CCC[C@H]1C[N@H+](CCCO)C[C@@H]1NC(=O)c1cccnn1 ZINC000091487121 180167733 /nfs/dbraw/zinc/16/77/33/180167733.db2.gz RHEZWIKPSPCXBF-JSGCOSHPSA-N 1 0 292.383 0.689 50 0 CCAARO CC(C)=CC(=O)N1C[C@H](CO)[C@H](C[N@@H+](C)CCN(C)C)C1 ZINC000091575177 180197112 /nfs/dbraw/zinc/19/71/12/180197112.db2.gz OVKSSZHAILCGSG-HUUCEWRRSA-N 1 0 297.443 0.513 50 0 CCAARO CC[NH+]1CCN(CC(=O)N2C[C@@H](C)[C@](O)(C3CC3)C2)CC1 ZINC000091551102 180189008 /nfs/dbraw/zinc/18/90/08/180189008.db2.gz SPKDPDYWHWOLHZ-CJNGLKHVSA-N 1 0 295.427 0.243 50 0 CCAARO Cc1nn(CCO)cc1C[N@@H+]1CC[C@](C)(O)[C@H](C)C1 ZINC000091636480 180211560 /nfs/dbraw/zinc/21/15/60/180211560.db2.gz UJYUTOTVPBXZRB-RISCZKNCSA-N 1 0 267.373 0.777 50 0 CCAARO Cc1cc(NCCSc2nnnn2C)nc(N)[nH+]1 ZINC000091643558 180213837 /nfs/dbraw/zinc/21/38/37/180213837.db2.gz CRTYPKGSEUQHIU-UHFFFAOYSA-N 1 0 266.334 0.095 50 0 CCAARO Cc1nc(CC(=O)N2C[C@H](CO)[C@H](C[NH+](C)C)C2)cs1 ZINC000091871450 180277344 /nfs/dbraw/zinc/27/73/44/180277344.db2.gz AAWRXGVBDUVRDH-VXGBXAGGSA-N 1 0 297.424 0.623 50 0 CCAARO C[NH2+]C[C@H]1CCCN1S(=O)(=O)N1CCC[C@@H](C)C1 ZINC000133181875 350327582 /nfs/dbraw/zinc/32/75/82/350327582.db2.gz SGWWLJFBNMMEFZ-VXGBXAGGSA-N 1 0 275.418 0.647 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)[C@H](C)n2cncn2)C1 ZINC000106044717 186099682 /nfs/dbraw/zinc/09/96/82/186099682.db2.gz DPOCRVIKOJLKNY-STQMWFEESA-N 1 0 295.387 0.312 50 0 CCAARO CCOc1ccccc1CNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000150932615 350487810 /nfs/dbraw/zinc/48/78/10/350487810.db2.gz TYJPOLBOUCFSBP-VXGBXAGGSA-N 1 0 264.325 0.424 50 0 CCAARO Cc1ccccc1CNC(=O)C[N@H+]1C[C@@H](C)[C@@H](O)C1 ZINC000108153111 186207043 /nfs/dbraw/zinc/20/70/43/186207043.db2.gz GTPQTKSSRKKRNQ-OCCSQVGLSA-N 1 0 262.353 0.924 50 0 CCAARO COC[C@H](O)C[N@@H+]1CC[C@H](Cc2cnn(C)c2)C1 ZINC000110657243 186311370 /nfs/dbraw/zinc/31/13/70/186311370.db2.gz AHYYEUWEQZTTEW-DGCLKSJQSA-N 1 0 253.346 0.292 50 0 CCAARO O=C1N=C(NCc2ccc(F)cc2)OC12CC[NH2+]CC2 ZINC000169676443 350838310 /nfs/dbraw/zinc/83/83/10/350838310.db2.gz YVSALRIXVCVOSB-UHFFFAOYSA-N 1 0 277.299 0.950 50 0 CCAARO CCCS(=O)(=O)N1C[C@@H](COC)C2(C1)CC[NH2+]CC2 ZINC000169783749 350839636 /nfs/dbraw/zinc/83/96/36/350839636.db2.gz GEYRLJPDLVWUCJ-LBPRGKRZSA-N 1 0 290.429 0.674 50 0 CCAARO O=c1[nH]nc2n1CC[N@@H+](Cc1ccc3c(c1)CCO3)CC2 ZINC000169790045 350840779 /nfs/dbraw/zinc/84/07/79/350840779.db2.gz VOIAUEQTKJJYAM-UHFFFAOYSA-N 1 0 286.335 0.565 50 0 CCAARO CC[NH+](CC)CCCN1CCCN(C(N)=O)CC1 ZINC000170607408 350847798 /nfs/dbraw/zinc/84/77/98/350847798.db2.gz NIZWVUICXQCRIL-UHFFFAOYSA-N 1 0 256.394 0.805 50 0 CCAARO CCC[C@@H]([NH3+])C(=O)Nc1ccnc(C(=O)N(C)C)c1 ZINC000170678067 350852797 /nfs/dbraw/zinc/85/27/97/350852797.db2.gz LHMOVCYNPNYNJR-SNVBAGLBSA-N 1 0 264.329 0.849 50 0 CCAARO COc1ccc(F)c(CN2CC[NH+](CCC(N)=O)CC2)c1 ZINC000215964754 351938958 /nfs/dbraw/zinc/93/89/58/351938958.db2.gz CFNWQGPPJVGRGB-UHFFFAOYSA-N 1 0 295.358 0.827 50 0 CCAARO CSCC(=O)N[C@@H]1COCC[C@@H]1OCC[NH+](C)C ZINC000219440560 351967567 /nfs/dbraw/zinc/96/75/67/351967567.db2.gz RJSKPXQRNLDIPM-MNOVXSKESA-N 1 0 276.402 0.201 50 0 CCAARO CC[NH+](CC)CC(=O)N[C@H](C)Cc1cnccn1 ZINC000221217671 351977085 /nfs/dbraw/zinc/97/70/85/351977085.db2.gz BTUXVTLDKLINQS-LLVKDONJSA-N 1 0 250.346 0.866 50 0 CCAARO C[NH+]1CCC(OCCCNC(=O)c2ccc(N)nc2)CC1 ZINC000223693671 351989050 /nfs/dbraw/zinc/98/90/50/351989050.db2.gz NIMCHKZTUREFNV-UHFFFAOYSA-N 1 0 292.383 0.895 50 0 CCAARO CC(=O)N1CCN([C@@H]2C[N@@H+](C[C@@H]3CCCO3)C[C@@H]2C)CC1 ZINC000229306990 352089401 /nfs/dbraw/zinc/08/94/01/352089401.db2.gz QETRANVCDIKPDR-CWRNSKLLSA-N 1 0 295.427 0.650 50 0 CCAARO CC[N@H+]1C[C@H](NS(=O)(=O)C[C@@H]2CCCCO2)[C@@H](C)C1 ZINC000229310600 352089537 /nfs/dbraw/zinc/08/95/37/352089537.db2.gz OVRHXNZGMZLQJA-AVGNSLFASA-N 1 0 290.429 0.815 50 0 CCAARO C[NH+](C)C[C@@H]1CN(C[C@@H](O)c2ccccc2)CCO1 ZINC000229517604 352091825 /nfs/dbraw/zinc/09/18/25/352091825.db2.gz GFIJNCFLJXUSBM-HUUCEWRRSA-N 1 0 264.369 0.982 50 0 CCAARO COCC[N@@H+]1CC[C@@H](C(=O)NCc2nc(C)c(C)n2C)C1 ZINC000244899919 352315058 /nfs/dbraw/zinc/31/50/58/352315058.db2.gz ZSVBGKWOZWWGOB-CYBMUJFWSA-N 1 0 294.399 0.621 50 0 CCAARO Cn1cc(S(=O)(=O)N2CCC[NH2+]CC2)nc1Cl ZINC000237801496 352283372 /nfs/dbraw/zinc/28/33/72/352283372.db2.gz PBZZJBNRMONLTC-UHFFFAOYSA-N 1 0 278.765 0.058 50 0 CCAARO Cn1cc(S(=O)(=O)N[C@H]2CCC[NH2+]C2)nc1Cl ZINC000237805090 352283830 /nfs/dbraw/zinc/28/38/30/352283830.db2.gz MKXUMNVUAPCUII-ZETCQYMHSA-N 1 0 278.765 0.104 50 0 CCAARO Cn1ccnc1C[C@@H]1CCCN(C(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000237889489 352286819 /nfs/dbraw/zinc/28/68/19/352286819.db2.gz ICLNZPMVDAVJDJ-STQMWFEESA-N 1 0 276.384 0.953 50 0 CCAARO O=C([C@H]1CCCC[NH2+]1)N1CCC[C@@H](Cn2cncn2)C1 ZINC000237995559 352293705 /nfs/dbraw/zinc/29/37/05/352293705.db2.gz RLFVGPJECIYLFE-CHWSQXEVSA-N 1 0 277.372 0.659 50 0 CCAARO C[C@@H](COCC(F)(F)F)NC(=O)[C@H]1CC[NH2+]C1 ZINC000239882238 352304010 /nfs/dbraw/zinc/30/40/10/352304010.db2.gz DAQJUKJHJRXUJL-YUMQZZPRSA-N 1 0 254.252 0.680 50 0 CCAARO C[NH2+][C@@H](C)C(=O)NCCc1nc(Cc2ccccc2)no1 ZINC000244701271 352311966 /nfs/dbraw/zinc/31/19/66/352311966.db2.gz KDFCWQQDMJQQLE-NSHDSACASA-N 1 0 288.351 0.927 50 0 CCAARO O=C(N[C@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1)c1ccn[nH]1 ZINC000244723989 352311983 /nfs/dbraw/zinc/31/19/83/352311983.db2.gz MLPKGLLADKWFJZ-GVXVVHGQSA-N 1 0 278.356 0.279 50 0 CCAARO C[C@H]1CN(CC(=O)Nc2ccc(C(N)=O)cc2)CCCO1 ZINC000244795959 352313096 /nfs/dbraw/zinc/31/30/96/352313096.db2.gz RQHSEMHWOOUHIW-NSHDSACASA-N 1 0 291.351 0.835 50 0 CCAARO [NH3+]C[C@@H]1CCCN1S(=O)(=O)C[C@H]1CCCCO1 ZINC000246468735 352369180 /nfs/dbraw/zinc/36/91/80/352369180.db2.gz FWDSEBJALBUVOX-WDEREUQCSA-N 1 0 262.375 0.308 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N[C@H]2CCC[NH2+][C@@H]2C)C1 ZINC000246641303 352376703 /nfs/dbraw/zinc/37/67/03/352376703.db2.gz VQHUWJJPTLIVMN-UTUOFQBUSA-N 1 0 275.418 0.693 50 0 CCAARO COC[C@@H](C)S(=O)(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000246640913 352376783 /nfs/dbraw/zinc/37/67/83/352376783.db2.gz DWAIMTBVHSQKLF-MNOVXSKESA-N 1 0 262.375 0.131 50 0 CCAARO CCOCC[N@@H+]1CCN([C@H]2CCOC2=O)C[C@@H]1C ZINC000247058312 352396532 /nfs/dbraw/zinc/39/65/32/352396532.db2.gz FTFZIBPSBUTFNC-RYUDHWBXSA-N 1 0 256.346 0.345 50 0 CCAARO O=C(CN1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@@H]2C1)NCC1CC1 ZINC000247806455 352426222 /nfs/dbraw/zinc/42/62/22/352426222.db2.gz ZNYVFGSXNQNIIN-KFWWJZLASA-N 1 0 277.412 0.929 50 0 CCAARO C[C@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)c1cnccc1N ZINC000247975812 352429553 /nfs/dbraw/zinc/42/95/53/352429553.db2.gz KUDNTFRVEMTLIV-QWRGUYRKSA-N 1 0 260.341 0.973 50 0 CCAARO CC(=O)N1CSC[C@@H]1C(=O)N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000247296098 352408196 /nfs/dbraw/zinc/40/81/96/352408196.db2.gz OHMNGQXFDHOEOH-WCABBAIRSA-N 1 0 271.386 0.117 50 0 CCAARO Cc1ccoc1C(=O)N1C[C@@H](CO)[C@H]([NH+](C)C)C1 ZINC000257192895 352551318 /nfs/dbraw/zinc/55/13/18/352551318.db2.gz RCFUPTAXPQKOJK-WDEREUQCSA-N 1 0 252.314 0.583 50 0 CCAARO CC[C@H](NC(=O)[C@H]1C[C@H](O)C[NH2+]1)c1nc(C)cs1 ZINC000277338152 353237335 /nfs/dbraw/zinc/23/73/35/353237335.db2.gz AWILFDNPMORQEZ-LPEHRKFASA-N 1 0 269.370 0.742 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)[C@H]2CC[C@H](C(F)(F)F)NC2=O)C1 ZINC000178351519 303469937 /nfs/dbraw/zinc/46/99/37/303469937.db2.gz HJWPCGNRQAKOHE-GJMOJQLCSA-N 1 0 279.262 0.003 50 0 CCAARO C[C@@H]1CCCC[C@@H]1OCCNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000299747648 354044414 /nfs/dbraw/zinc/04/44/14/354044414.db2.gz DNYVRGGUJOVKDM-XQHKEYJVSA-N 1 0 270.373 0.421 50 0 CCAARO [NH3+]CC[C@H]1CN(C(=O)Nc2ccc3n[nH]nc3c2)CCO1 ZINC000299761432 354048947 /nfs/dbraw/zinc/04/89/47/354048947.db2.gz RJPICCRHFNFSGJ-JTQLQIEISA-N 1 0 290.327 0.539 50 0 CCAARO [NH3+][C@@H](CO)C(=O)NCC1(c2ccc(Cl)cc2)CC1 ZINC000299796126 354053663 /nfs/dbraw/zinc/05/36/63/354053663.db2.gz MTFGXYXYBDZJFQ-NSHDSACASA-N 1 0 268.744 0.807 50 0 CCAARO O=C([C@H]1C[NH2+]CCO1)N1CC(Oc2ccc(F)cc2)C1 ZINC000299797579 354053729 /nfs/dbraw/zinc/05/37/29/354053729.db2.gz RUNSWPDZWVOMRI-CYBMUJFWSA-N 1 0 280.299 0.404 50 0 CCAARO Cc1nonc1CN(C)C(=O)[C@H]1CC12CC[NH2+]CC2 ZINC000299793481 354053796 /nfs/dbraw/zinc/05/37/96/354053796.db2.gz HHZVBECLFARQES-SNVBAGLBSA-N 1 0 264.329 0.726 50 0 CCAARO C[N@H+]1C[C@H]2CN(C(=O)[C@@H]3CCCN3C(=O)C3CC3)C[C@H]2C1 ZINC000368036661 283209045 /nfs/dbraw/zinc/20/90/45/283209045.db2.gz ATPCWONAYBFSCG-MJBXVCDLSA-N 1 0 291.395 0.407 50 0 CCAARO N=C(NC(N)=[NH2+])Nc1nnc(C(F)(F)F)s1 ZINC000004376246 283262480 /nfs/dbraw/zinc/26/24/80/283262480.db2.gz STGIYKSJBGLTOT-UHFFFAOYSA-N 1 0 253.213 0.387 50 0 CCAARO CNC(=O)C(=O)NCC1CC[NH+]([C@@H]2CCSC2)CC1 ZINC000225574442 283274241 /nfs/dbraw/zinc/27/42/41/283274241.db2.gz OSFZAABPSPPUJV-LLVKDONJSA-N 1 0 285.413 0.066 50 0 CCAARO O=C(OCC1CC[NH2+]CC1)N1CCC(F)(CO)CC1 ZINC000575447776 359043928 /nfs/dbraw/zinc/04/39/28/359043928.db2.gz UNCFMPIQHYNDBH-UHFFFAOYSA-N 1 0 274.336 0.919 50 0 CCAARO O=c1c2ncccc2ncn1C[C@H](O)C[NH+]1CCCC1 ZINC000584887034 359226930 /nfs/dbraw/zinc/22/69/30/359226930.db2.gz FVZBAAWFGKGZHL-LLVKDONJSA-N 1 0 274.324 0.248 50 0 CCAARO C[NH+](C)C[C@H](O)CNc1ncccc1-c1ncon1 ZINC000584888406 359227982 /nfs/dbraw/zinc/22/79/82/359227982.db2.gz FELKGWDEEKTVFA-SECBINFHSA-N 1 0 263.301 0.466 50 0 CCAARO O=C(N1CCOCC1)N1CCC([NH2+]C2CCOCC2)CC1 ZINC000584890292 359230016 /nfs/dbraw/zinc/23/00/16/359230016.db2.gz JNIWJTFHGWKHMR-UHFFFAOYSA-N 1 0 297.399 0.672 50 0 CCAARO C[NH+](C)C[C@@H]1COCCN(C(=O)c2cn[nH]c2)C1 ZINC000584893908 359234735 /nfs/dbraw/zinc/23/47/35/359234735.db2.gz VVRLWVNCISBSMI-JTQLQIEISA-N 1 0 252.318 0.060 50 0 CCAARO COc1nc(N2CCO[C@@H](CC[NH3+])C2)ncc1F ZINC000584895176 359235638 /nfs/dbraw/zinc/23/56/38/359235638.db2.gz AVVBTDZENFFVBN-QMMMGPOBSA-N 1 0 256.281 0.178 50 0 CCAARO C[NH+](C)C[C@@H]1COCCN(C(=O)Cc2ccccc2O)C1 ZINC000584897395 359238441 /nfs/dbraw/zinc/23/84/41/359238441.db2.gz QAVRZIGXMZWWFB-ZDUSSCGKSA-N 1 0 292.379 0.971 50 0 CCAARO C[N@H+]1C[C@H]2CN(C(=O)C3(Cn4ccnc4)CC3)C[C@H]2C1 ZINC000584900558 359240718 /nfs/dbraw/zinc/24/07/18/359240718.db2.gz JZSYCAPKKXGKEN-BETUJISGSA-N 1 0 274.368 0.683 50 0 CCAARO COc1cccc2ncn(C[C@@H](O)C[NH+](C)C)c(=O)c21 ZINC000584903735 359244512 /nfs/dbraw/zinc/24/45/12/359244512.db2.gz QXNCDBSKKFABLZ-JTQLQIEISA-N 1 0 277.324 0.328 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CC[C@@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000261813471 296014670 /nfs/dbraw/zinc/01/46/70/296014670.db2.gz HEJGHLHITGRXSM-JFGNBEQYSA-N 1 0 265.357 0.336 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CCCCN1S(=O)(=O)c1cnn(C)c1 ZINC000063193999 296024526 /nfs/dbraw/zinc/02/45/26/296024526.db2.gz CWGWTRRKQAEMOI-KOLCDFICSA-N 1 0 272.374 0.311 50 0 CCAARO O=C(NC[C@H](O)c1ccccc1Cl)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299747978 200855458 /nfs/dbraw/zinc/85/54/58/200855458.db2.gz FQXKUAKRMBIXFE-UWJYBYFXSA-N 1 0 284.743 0.212 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cccc(OC)c1OC ZINC000299779277 200869882 /nfs/dbraw/zinc/86/98/82/200869882.db2.gz KMOZSOLMVJMADP-NEPJUHHUSA-N 1 0 293.367 0.351 50 0 CCAARO [NH3+]C[C@@H](NS(=O)(=O)CCc1cccs1)C1CC1 ZINC000225426384 189750459 /nfs/dbraw/zinc/75/04/59/189750459.db2.gz YHGMEONUQRNLKB-LLVKDONJSA-N 1 0 274.411 0.947 50 0 CCAARO COC(=O)[C@H](C)[C@@H]([NH2+]CC(N)=O)c1ccccc1 ZINC000096456584 291730796 /nfs/dbraw/zinc/73/07/96/291730796.db2.gz CKFWLXFNKABEKY-BXKDBHETSA-N 1 0 250.298 0.612 50 0 CCAARO O=S(=O)(NC[C@H](O)C[NH+]1CCCC1)C1CCCCC1 ZINC000096428155 256788291 /nfs/dbraw/zinc/78/82/91/256788291.db2.gz UXXHSZFUMWUEPV-LBPRGKRZSA-N 1 0 290.429 0.695 50 0 CCAARO CCOCC[N@@H+]1CCC[C@@H](CNS(C)(=O)=O)C1 ZINC000096421069 256789200 /nfs/dbraw/zinc/78/92/00/256789200.db2.gz QOPJCUSTGTWKPJ-NSHDSACASA-N 1 0 264.391 0.284 50 0 CCAARO CC(=O)Nc1ccc(CN2CC[NH+](CCO)CC2)cc1 ZINC000023114861 388801576 /nfs/dbraw/zinc/80/15/76/388801576.db2.gz NERFTSLLGMNOSJ-UHFFFAOYSA-N 1 0 277.368 0.755 50 0 CCAARO NC(=O)[C@@H](c1ccccc1)[N@@H+]1CCC[C@@H](C(N)=O)C1 ZINC000025316616 388814476 /nfs/dbraw/zinc/81/44/76/388814476.db2.gz OCQMRLPLWZYWFV-VXGBXAGGSA-N 1 0 261.325 0.410 50 0 CCAARO [NH3+]CCn1ncc2c1ncn(Cc1cccc(F)c1)c2=O ZINC000026421670 388822336 /nfs/dbraw/zinc/82/23/36/388822336.db2.gz COZRTPUSROLJNW-UHFFFAOYSA-N 1 0 287.298 0.739 50 0 CCAARO Cc1cc(NC(=O)CC[N@@H+]2CCCC[C@H]2C(N)=O)no1 ZINC000048303882 388889180 /nfs/dbraw/zinc/88/91/80/388889180.db2.gz AFBXOADCWQPGMN-JTQLQIEISA-N 1 0 280.328 0.651 50 0 CCAARO C[NH+](C)CCSc1nnnn1Cc1ccco1 ZINC000048343689 388889922 /nfs/dbraw/zinc/88/99/22/388889922.db2.gz NFAPLVOKIGMHOS-UHFFFAOYSA-N 1 0 253.331 0.968 50 0 CCAARO Cc1cncc(CNC(=O)NCC[N@@H+]2CCCOCC2)c1 ZINC000187343191 388877856 /nfs/dbraw/zinc/87/78/56/388877856.db2.gz RRNYXDIFPCDBSQ-UHFFFAOYSA-N 1 0 292.383 0.912 50 0 CCAARO C[N@@H+]1CCC[C@H]1CNC(=O)c1cnc2sccn2c1=O ZINC000049096127 388916451 /nfs/dbraw/zinc/91/64/51/388916451.db2.gz PSRJUNRAFYKREI-VIFPVBQESA-N 1 0 292.364 0.580 50 0 CCAARO Cc1cc2n(n1)C[C@@H](C[NH2+]C[C@@H]1CCS(=O)(=O)C1)CN2 ZINC000058341796 388935525 /nfs/dbraw/zinc/93/55/25/388935525.db2.gz SAIIQTPOFRYFQY-RYUDHWBXSA-N 1 0 298.412 0.258 50 0 CCAARO CC(C)NC(=O)CCN1CC[N@H+](C[C@@H](C)O)[C@@H](C)C1 ZINC000071864497 388958819 /nfs/dbraw/zinc/95/88/19/388958819.db2.gz NMCOIWJBXNMENL-QWHCGFSZSA-N 1 0 271.405 0.288 50 0 CCAARO CC(C)NC(=O)[C@@H]1CCCN(C(=O)[C@H]2CCC[NH2+]2)C1 ZINC000064543223 388941756 /nfs/dbraw/zinc/94/17/56/388941756.db2.gz JBYIUVOBYBPRCN-VXGBXAGGSA-N 1 0 267.373 0.502 50 0 CCAARO Cc1cnc(N2CCC(O)(C[NH+](C)C)CC2)nc1N(C)C ZINC000065502207 388943566 /nfs/dbraw/zinc/94/35/66/388943566.db2.gz QNCBBEPFRBJFKF-UHFFFAOYSA-N 1 0 293.415 0.744 50 0 CCAARO C[C@@H](C[NH+]1CCCCCC1)NCCN(C)S(C)(=O)=O ZINC000067726631 388947125 /nfs/dbraw/zinc/94/71/25/388947125.db2.gz WFLUZRRBNIDRBM-ZDUSSCGKSA-N 1 0 291.461 0.732 50 0 CCAARO CCOC[C@@H](O)C[NH+]1CCC(NC(=O)C(C)C)CC1 ZINC000079099705 388993843 /nfs/dbraw/zinc/99/38/43/388993843.db2.gz SDQLLODYBQBFAC-ZDUSSCGKSA-N 1 0 272.389 0.620 50 0 CCAARO CS(=O)(=O)NC[C@@H]1C[N@H+](Cc2ccccc2)CCCO1 ZINC000192237198 389029440 /nfs/dbraw/zinc/02/94/40/389029440.db2.gz SVWOSQBAFGVUNX-CQSZACIVSA-N 1 0 298.408 0.827 50 0 CCAARO COc1ccc(S(=O)(=O)NC2C[NH2+]C2)cc1Cl ZINC000090289357 389020938 /nfs/dbraw/zinc/02/09/38/389020938.db2.gz BHLWUNKWHAURIY-UHFFFAOYSA-N 1 0 276.745 0.599 50 0 CCAARO NC(=O)c1cccc(C[C@@H]2CC[N@@H+](C(CO)CO)C2)c1 ZINC000091494100 389023130 /nfs/dbraw/zinc/02/31/30/389023130.db2.gz KLMMQGWJDBUUBO-LBPRGKRZSA-N 1 0 278.352 0.003 50 0 CCAARO CS(=O)(=O)N1CCN(CCC[NH+]2CCCCC2)CC1 ZINC000097100751 389067308 /nfs/dbraw/zinc/06/73/08/389067308.db2.gz RYHSWHVTXYAIES-UHFFFAOYSA-N 1 0 289.445 0.440 50 0 CCAARO Cn1c2c(cccc2F)nc1N1CC[NH+](CCO)CC1 ZINC000239762080 389201248 /nfs/dbraw/zinc/20/12/48/389201248.db2.gz CKTDRYHYHZHVCH-UHFFFAOYSA-N 1 0 278.331 0.827 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N1CCN([C@@H]2CCC[C@H]2O)CC1 ZINC000239539237 389201380 /nfs/dbraw/zinc/20/13/80/389201380.db2.gz AVXWZSVKESGODD-ZIAGYGMSSA-N 1 0 283.416 0.384 50 0 CCAARO COC[C@@H]1CCC[N@@H+]1C[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000239653965 389201532 /nfs/dbraw/zinc/20/15/32/389201532.db2.gz BLXFIKLWEHCXBV-OLZOCXBDSA-N 1 0 290.429 0.769 50 0 CCAARO [NH3+]CCNC(=O)CN1c2ccccc2CCCC1=O ZINC000261550715 389271342 /nfs/dbraw/zinc/27/13/42/389271342.db2.gz NAALAOPBHVTAMH-UHFFFAOYSA-N 1 0 261.325 0.431 50 0 CCAARO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C(=O)C2CCC2)CC1 ZINC000170877414 389466253 /nfs/dbraw/zinc/46/62/53/389466253.db2.gz BIUBPDVKLAPJPB-ZDUSSCGKSA-N 1 0 279.384 0.552 50 0 CCAARO O[C@@]1(C[NH+]2CCCC2)COCCN(Cc2cscn2)C1 ZINC000077458224 285344514 /nfs/dbraw/zinc/34/45/14/285344514.db2.gz BZTQEVJGRBQHTH-CQSZACIVSA-N 1 0 297.424 0.802 50 0 CCAARO Cc1ccc(C(=O)N[C@@H]2CCNC2=O)c(OCCC[NH3+])c1 ZINC000426388186 389664708 /nfs/dbraw/zinc/66/47/08/389664708.db2.gz RSDRCWHGFFVXHK-GFCCVEGCSA-N 1 0 291.351 0.341 50 0 CCAARO CCc1noc(CSc2nnc(C[NH2+]C)n2C)n1 ZINC000426431805 389666478 /nfs/dbraw/zinc/66/64/78/389666478.db2.gz KDVYYOJZSGKNKX-UHFFFAOYSA-N 1 0 268.346 0.772 50 0 CCAARO C[NH2+]Cc1nnc(S[C@@H](C)C(=O)NC2CC2)n1C ZINC000426500368 389669955 /nfs/dbraw/zinc/66/99/55/389669955.db2.gz XUKBTIAZFQDHGE-ZETCQYMHSA-N 1 0 269.374 0.294 50 0 CCAARO C[NH+](C)C[C@@]1(CO)CCCN(C(=O)c2cncc(F)c2)C1 ZINC000426612836 389674008 /nfs/dbraw/zinc/67/40/08/389674008.db2.gz LAPGVNRVYVWURQ-HNNXBMFYSA-N 1 0 295.358 0.997 50 0 CCAARO C[C@@H]1CCCC[N@@H+]1C1CN(C(=O)c2cncc(=O)[nH]2)C1 ZINC000426599823 389674376 /nfs/dbraw/zinc/67/43/76/389674376.db2.gz XWSWOSPCFWKTBU-SNVBAGLBSA-N 1 0 276.340 0.469 50 0 CCAARO CC[N@@H+]1CCC[C@](C)(C(=O)NCCc2cn[nH]n2)C1 ZINC000426599017 389674414 /nfs/dbraw/zinc/67/44/14/389674414.db2.gz UGHFHILYRUCSTJ-ZDUSSCGKSA-N 1 0 265.361 0.585 50 0 CCAARO O=C(NCc1ccc(O)cc1)NC[C@H](O)C[NH+]1CCCC1 ZINC000426628783 389675374 /nfs/dbraw/zinc/67/53/74/389675374.db2.gz PEZQPBYNFSFMRK-AWEZNQCLSA-N 1 0 293.367 0.648 50 0 CCAARO C[N@@H+]1CCC[C@]2(CCCN(C(=O)Cn3ccnn3)C2)C1 ZINC000426658218 389675929 /nfs/dbraw/zinc/67/59/29/389675929.db2.gz KWNWEJPATYFMQH-AWEZNQCLSA-N 1 0 277.372 0.613 50 0 CCAARO CC(C)(NC(=O)c1cc(Cl)ccc1OCC[NH3+])C(N)=O ZINC000426737396 389677532 /nfs/dbraw/zinc/67/75/32/389677532.db2.gz LIRLBKPUZAAZAM-UHFFFAOYSA-N 1 0 299.758 0.671 50 0 CCAARO Cc1ccn2c(nnc2C(=O)NCC[NH+]2CCCC2)n1 ZINC000426712238 389678017 /nfs/dbraw/zinc/67/80/17/389678017.db2.gz VNDBDXUBNJFHQE-UHFFFAOYSA-N 1 0 274.328 0.258 50 0 CCAARO CN1CC[N@H+](CCC(=O)Nc2cccc(F)c2)[C@@H](CO)C1 ZINC000585116125 390357293 /nfs/dbraw/zinc/35/72/93/390357293.db2.gz HXYCNOFESLCMAJ-CQSZACIVSA-N 1 0 295.358 0.763 50 0 CCAARO CC(=O)N1CC[C@@]([NH3+])(C(=O)Nc2ccc(C)nc2)C1 ZINC000643774681 390540950 /nfs/dbraw/zinc/54/09/50/390540950.db2.gz KTQWYGXAYCJZEA-ZDUSSCGKSA-N 1 0 262.313 0.278 50 0 CCAARO COc1cccc(CCNC(=O)[C@H]2C[C@H](O)C[NH2+]2)c1 ZINC000226311108 130823074 /nfs/dbraw/zinc/82/30/74/130823074.db2.gz IXGGDFGFJWKTQU-WCQYABFASA-N 1 0 264.325 0.077 50 0 CCAARO C[C@@H]1CN(c2ccc(S(C)(=O)=O)cc2)CC[NH2+]1 ZINC000015443292 134694123 /nfs/dbraw/zinc/69/41/23/134694123.db2.gz QLQXMRUTQDUJRB-SNVBAGLBSA-N 1 0 254.355 0.888 50 0 CCAARO COC(C)(C)C[C@H](C)[NH2+]CCS(=O)(=O)N(C)C ZINC000067982325 292075934 /nfs/dbraw/zinc/07/59/34/292075934.db2.gz SPQVBMLZLFHLPW-JTQLQIEISA-N 1 0 266.407 0.671 50 0 CCAARO Nc1ncc(Br)nc1N1CC[NH2+]CC1 ZINC000006745215 397371878 /nfs/dbraw/zinc/37/18/78/397371878.db2.gz UMJBQCDGKLHYPT-UHFFFAOYSA-N 1 0 258.123 0.231 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)C(=O)NCCCOC(C)C ZINC000004705195 170002537 /nfs/dbraw/zinc/00/25/37/170002537.db2.gz SOTDZFYTDCLVST-CYBMUJFWSA-N 1 0 299.415 0.518 50 0 CCAARO CC(C)C[NH+]1CCC(C(=O)NCCN2CCOCC2)CC1 ZINC000005613873 170119750 /nfs/dbraw/zinc/11/97/50/170119750.db2.gz BESCIXDGKJSCLP-UHFFFAOYSA-N 1 0 297.443 0.803 50 0 CCAARO [NH3+]CCCCC[C@@]1(c2ccco2)NC(=O)NC1=O ZINC000006658170 170223163 /nfs/dbraw/zinc/22/31/63/170223163.db2.gz ISATXHUOALZJSP-LBPRGKRZSA-N 1 0 251.286 0.833 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1cccc(O)c1 ZINC000009910034 170389855 /nfs/dbraw/zinc/38/98/55/170389855.db2.gz KHPNLQYWDOALRG-UHFFFAOYSA-N 1 0 251.286 0.009 50 0 CCAARO CC(C)CC[NH+]1CCN(C(=O)c2ccc(=O)[nH]n2)CC1 ZINC000044954214 411636312 /nfs/dbraw/zinc/63/63/12/411636312.db2.gz XJNOYUVNSLGMKB-UHFFFAOYSA-N 1 0 278.356 0.986 50 0 CCAARO [NH3+]C[C@H]1CN(S(=O)(=O)c2ccc(Cl)s2)CCO1 ZINC000011887596 170453173 /nfs/dbraw/zinc/45/31/73/170453173.db2.gz RAAFYAKEQVNQSZ-ZETCQYMHSA-N 1 0 296.801 0.750 50 0 CCAARO C[C@H](C(=O)N1CCCC1)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000106869411 411698789 /nfs/dbraw/zinc/69/87/89/411698789.db2.gz HBWYVOVNJREMHS-OLZOCXBDSA-N 1 0 269.389 0.260 50 0 CCAARO COCCC[N@@H+]1CC[C@@H](Nc2ccc3nc(C)cn3n2)C1 ZINC000408518841 411809955 /nfs/dbraw/zinc/80/99/55/411809955.db2.gz DVLKODKZWYYBCV-CYBMUJFWSA-N 1 0 289.383 1.560 50 0 CCAARO N[C@@]12CCc3nonc3[C@@]1(O)CC(c1ccccc1)[N+]2=O ZINC000019321844 170774481 /nfs/dbraw/zinc/77/44/81/170774481.db2.gz JENTZDUNXHZRGI-UONOGXRCSA-N 1 0 286.291 0.262 50 0 CCAARO O=c1[nH]c2ccccc2cc1C[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000020133368 171021565 /nfs/dbraw/zinc/02/15/65/171021565.db2.gz RJSMKERMSDXVGJ-LBPRGKRZSA-N 1 0 292.360 0.805 50 0 CCAARO CCN(Cc1ccccc1)C(=O)[C@@H]([NH3+])CCS(C)(=O)=O ZINC000020486505 171226292 /nfs/dbraw/zinc/22/62/92/171226292.db2.gz HWWPHSWCOZRJNL-ZDUSSCGKSA-N 1 0 298.408 0.797 50 0 CCAARO O=C([C@@H]1CC(=O)N(c2ccccc2F)C1)N1CC[NH2+]CC1 ZINC000020717746 171270437 /nfs/dbraw/zinc/27/04/37/171270437.db2.gz ZGNDZHRBVGXHCB-LLVKDONJSA-N 1 0 291.326 0.610 50 0 CCAARO O=S1(=O)C[C@@H](O)[C@H]([NH2+]C2CCCCCCC2)C1 ZINC000037487421 173229858 /nfs/dbraw/zinc/22/98/58/173229858.db2.gz PVTMPSBINJTCII-VXGBXAGGSA-N 1 0 261.387 0.847 50 0 CCAARO COc1ccc(OCCN2CC[NH+](CCO)CC2)cc1 ZINC000040460802 174270004 /nfs/dbraw/zinc/27/00/04/174270004.db2.gz SITZPHODMLHUPV-UHFFFAOYSA-N 1 0 280.368 0.684 50 0 CCAARO CCC[NH+](CCC)CC(=O)c1c(N)n(CC)c(=O)[nH]c1=O ZINC000040468749 174277889 /nfs/dbraw/zinc/27/78/89/174277889.db2.gz NPIVZLIWBNYHGD-UHFFFAOYSA-N 1 0 296.371 0.443 50 0 CCAARO CN(CCOc1ccccc1F)C(=O)[C@H]1C[NH2+]CCO1 ZINC000043709932 175103046 /nfs/dbraw/zinc/10/30/46/175103046.db2.gz LRMSMJPTIILBRD-CYBMUJFWSA-N 1 0 282.315 0.651 50 0 CCAARO C[C@@H](C(=O)NC[C@@H]1CC[N@@H+](C2CC2)C1)n1cncn1 ZINC000044934387 175280443 /nfs/dbraw/zinc/28/04/43/175280443.db2.gz QSPFTOJLCGSHKU-QWRGUYRKSA-N 1 0 263.345 0.440 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@H]2C[NH2+]CC[C@@H]2C)cn1C ZINC000071413195 176158604 /nfs/dbraw/zinc/15/86/04/176158604.db2.gz JPDXVZQWTOIAIS-WPRPVWTQSA-N 1 0 272.374 0.005 50 0 CCAARO O=C1CCCN1[C@H]1CCC[N@H+](CCCn2cc[nH]c2=O)C1 ZINC000071730240 176256061 /nfs/dbraw/zinc/25/60/61/176256061.db2.gz RTNMWAHHVXLOQU-ZDUSSCGKSA-N 1 0 292.383 0.653 50 0 CCAARO COC(=O)CCN1CC[N@H+](CCC(=O)OC)C[C@@H]1C ZINC000071771299 176262347 /nfs/dbraw/zinc/26/23/47/176262347.db2.gz UBIXDAFJOIMGPZ-NSHDSACASA-N 1 0 272.345 0.119 50 0 CCAARO CC(C)c1nc2n(n1)C[C@@H]([NH2+]CCS(C)(=O)=O)CC2 ZINC000071876949 176286242 /nfs/dbraw/zinc/28/62/42/176286242.db2.gz VUDVXXDAGXBFRE-JTQLQIEISA-N 1 0 286.401 0.351 50 0 CCAARO c1ccc(-n2nnnc2NC[C@@H]2C[NH2+]CCOC2)cc1 ZINC000072152500 176327471 /nfs/dbraw/zinc/32/74/71/176327471.db2.gz GQNNITFNMIWILW-NSHDSACASA-N 1 0 274.328 0.310 50 0 CCAARO Cc1nc[nH]c1C(=O)N1CCC([N@@H+]2CCC[C@H](O)C2)CC1 ZINC000072153650 176328048 /nfs/dbraw/zinc/32/80/48/176328048.db2.gz NUWZCDXJUMAAPA-ZDUSSCGKSA-N 1 0 292.383 0.779 50 0 CCAARO O=C(C[C@@H]1COCC[NH2+]1)NCCCn1nccc1C1CC1 ZINC000072156270 176328868 /nfs/dbraw/zinc/32/88/68/176328868.db2.gz TZLSDYIHHGDDOW-CYBMUJFWSA-N 1 0 292.383 0.645 50 0 CCAARO CN(CCCc1cnn(C)c1)C(=O)C[C@H]1COCC[NH2+]1 ZINC000072166764 176331477 /nfs/dbraw/zinc/33/14/77/176331477.db2.gz OROBLZHMMSOXPC-ZDUSSCGKSA-N 1 0 280.372 0.190 50 0 CCAARO O=C(CN1CCC[C@H]1c1ccccn1)N1CC[NH2+]CC1 ZINC000072169407 176332323 /nfs/dbraw/zinc/33/23/23/176332323.db2.gz GGFRPYOIVKPRGT-AWEZNQCLSA-N 1 0 274.368 0.650 50 0 CCAARO C[NH+](C)C[C@H]1COCCN(c2ncnc3[nH]ccc32)C1 ZINC000072169609 176332444 /nfs/dbraw/zinc/33/24/44/176332444.db2.gz SLJARMUXAFGQNA-LLVKDONJSA-N 1 0 275.356 0.972 50 0 CCAARO COc1ccc(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)cc1O ZINC000072174318 176333509 /nfs/dbraw/zinc/33/35/09/176333509.db2.gz RZPCGKNXHAESGK-HNNXBMFYSA-N 1 0 294.351 0.539 50 0 CCAARO CN1CCO[C@H](C[NH2+]C[C@H](O)COCc2ccco2)C1 ZINC000072254054 176350550 /nfs/dbraw/zinc/35/05/50/176350550.db2.gz ULJDXKXUQHIVLH-GXTWGEPZSA-N 1 0 284.356 0.077 50 0 CCAARO CN1CCO[C@H](C[NH2+]CC(=O)NC2CCCCCC2)C1 ZINC000072267986 176353020 /nfs/dbraw/zinc/35/30/20/176353020.db2.gz JHTGEEKDPNDJGH-CQSZACIVSA-N 1 0 283.416 0.746 50 0 CCAARO C[C@H](CCc1ccccc1)NC(=O)c1cn(CC[NH3+])nn1 ZINC000077407227 177264015 /nfs/dbraw/zinc/26/40/15/177264015.db2.gz WAZNWMFQBPKTCS-GFCCVEGCSA-N 1 0 287.367 0.988 50 0 CCAARO Cc1nc(CN2CCN(C[C@]3(O)CC[NH2+]C3)CC2)cs1 ZINC000077486043 177274080 /nfs/dbraw/zinc/27/40/80/177274080.db2.gz VXQWAFKLHFMTNG-AWEZNQCLSA-N 1 0 296.440 0.294 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N2CCCCC2)[C@@H]1C[NH3+] ZINC000070177224 287357258 /nfs/dbraw/zinc/35/72/58/287357258.db2.gz VZOHNCFJGSHKJN-VXGBXAGGSA-N 1 0 275.418 0.776 50 0 CCAARO CON(C)CC[NH2+]Cc1c2c(nn1C)CCCC2 ZINC000685943419 545870858 /nfs/dbraw/zinc/87/08/58/545870858.db2.gz OCWKPQOTRKENCB-UHFFFAOYSA-N 1 0 252.362 0.882 50 0 CCAARO Cc1csc(N2CCC[N@H+](CC3(CO)COC3)CC2)n1 ZINC000084881644 544493443 /nfs/dbraw/zinc/49/34/43/544493443.db2.gz PSBUVKKGULRPKM-UHFFFAOYSA-N 1 0 297.424 0.973 50 0 CCAARO CC[C@H]([NH3+])C(=O)Nc1nc2cc(F)ccc2n1C ZINC000097019178 544551197 /nfs/dbraw/zinc/55/11/97/544551197.db2.gz JSSGTLNCERDZRA-QMMMGPOBSA-N 1 0 250.277 1.388 50 0 CCAARO C[N@@H+]1CCN2CCN(C(=O)c3ccc(CO)cc3)C[C@@H]2C1 ZINC000218953578 262348039 /nfs/dbraw/zinc/34/80/39/262348039.db2.gz NJQUMOXDXPTSMZ-HNNXBMFYSA-N 1 0 289.379 0.251 50 0 CCAARO CC(=O)N1CC[C@H](C(=O)N2CCC[C@@H](C)[C@H]2C[NH3+])C1 ZINC000299739626 275466404 /nfs/dbraw/zinc/46/64/04/275466404.db2.gz QRKKVDLIPYYAPK-KGYLQXTDSA-N 1 0 267.373 0.441 50 0 CCAARO CC1(C)CN(C(=O)c2csc(CC[NH3+])n2)CCO1 ZINC000090947486 275843397 /nfs/dbraw/zinc/84/33/97/275843397.db2.gz WRSWCIYWORZRMP-UHFFFAOYSA-N 1 0 269.370 0.895 50 0 CCAARO CC(C)=CC[C@@]1(CO)CCC[N@@H+](C(CO)CO)C1 ZINC000091754990 277326731 /nfs/dbraw/zinc/32/67/31/277326731.db2.gz OSAOCGCEMCVXIU-AWEZNQCLSA-N 1 0 257.374 0.770 50 0 CCAARO CC(C)C[N@@H+]1CCC[C@@H](CNC(=O)Cn2cnnn2)C1 ZINC000067774139 277390297 /nfs/dbraw/zinc/39/02/97/277390297.db2.gz KSXWXFMMAWJVTR-LBPRGKRZSA-N 1 0 280.376 0.157 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]([NH3+])C2CCOCC2)CC(C)(C)O1 ZINC000261603812 287987977 /nfs/dbraw/zinc/98/79/77/287987977.db2.gz AHHJXCPSXFXMDD-ZYHUDNBSSA-N 1 0 270.373 0.766 50 0 CCAARO COc1ncnc(OC)c1C(=O)N[C@H]1CCC[C@H]1C[NH3+] ZINC000178148794 278098877 /nfs/dbraw/zinc/09/88/77/278098877.db2.gz ITEJOTWYUSDJRH-IUCAKERBSA-N 1 0 280.328 0.351 50 0 CCAARO CS(=O)(=O)c1ccc(O[C@@H]2C[NH2+]CCOC2)cc1 ZINC000096111344 278120459 /nfs/dbraw/zinc/12/04/59/278120459.db2.gz SZSFGBSJCMXRFJ-LLVKDONJSA-N 1 0 271.338 0.457 50 0 biogenic,in-vitro CCAARO Cc1cnc(C)c(N(C)C[C@@H](O)CN2CC[NH+](C)CC2)n1 ZINC000225505737 279010816 /nfs/dbraw/zinc/01/08/16/279010816.db2.gz ZVKYEAGYTCAHJB-CQSZACIVSA-N 1 0 293.415 0.138 50 0 CCAARO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCC[C@H](C(F)(F)F)C1 ZINC000037750081 280112387 /nfs/dbraw/zinc/11/23/87/280112387.db2.gz KLWFHBOATNDZNI-CIUDSAMLSA-N 1 0 266.263 0.510 50 0 CCAARO C[C@]1(C(=O)N[C@@H](CO)C[NH+]2CCCCC2)CCCOC1 ZINC000334119397 280147914 /nfs/dbraw/zinc/14/79/14/280147914.db2.gz JZNLPKIJIKOGSK-HIFRSBDPSA-N 1 0 284.400 0.766 50 0 CCAARO C[C@@H]1C[C@@H](C)CN(S(=O)(=O)N2CC[NH2+]C[C@H]2C)C1 ZINC000226639693 288479963 /nfs/dbraw/zinc/47/99/63/288479963.db2.gz FMGZGNDUDRZCCT-IJLUTSLNSA-N 1 0 275.418 0.503 50 0 CCAARO C[C@@]1(C(=O)N[C@@H](CO)C[NH+]2CCCCC2)CCCOC1 ZINC000334119398 289141495 /nfs/dbraw/zinc/14/14/95/289141495.db2.gz JZNLPKIJIKOGSK-UKRRQHHQSA-N 1 0 284.400 0.766 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CCC[C@H](C)[C@@H]2C[NH3+])CCO1 ZINC000299739062 297049527 /nfs/dbraw/zinc/04/95/27/297049527.db2.gz JZDYPJYCONTCGN-TUAOUCFPSA-N 1 0 291.417 0.011 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)N2CCCC[C@@H]2CN2CCOCC2)C1 ZINC000237952422 303472585 /nfs/dbraw/zinc/47/25/85/303472585.db2.gz XSKBZVKRRHFRDU-RRFJBIMHSA-N 1 0 295.427 0.827 50 0 CCAARO COC(=O)N1CCCC[C@@H]1C(=O)N1CCC[NH2+]CC1 ZINC000534581614 328311795 /nfs/dbraw/zinc/31/17/95/328311795.db2.gz KFBYYYSRWPUOHP-LLVKDONJSA-N 1 0 269.345 0.429 50 0 CCAARO Cc1c(O)cccc1C(=O)NC[C@@H]1CC[NH2+]C[C@H]1O ZINC000534589100 328317413 /nfs/dbraw/zinc/31/74/13/328317413.db2.gz YSHUDILCWGTNNF-GXFFZTMASA-N 1 0 264.325 0.401 50 0 CCAARO CCn1nc(C)cc1S(=O)(=O)N1C[C@H]2CC[C@@H](C1)[C@@H]2[NH3+] ZINC000534590650 328317864 /nfs/dbraw/zinc/31/78/64/328317864.db2.gz FFNZGPVJUVNZLT-PTEHBNRSSA-N 1 0 298.412 0.569 50 0 CCAARO COCc1nc(CSc2nnc(C[NH3+])n2C)no1 ZINC000534591369 328318252 /nfs/dbraw/zinc/31/82/52/328318252.db2.gz WAFCAUSIPMZWGX-UHFFFAOYSA-N 1 0 270.318 0.096 50 0 CCAARO O=S(=O)(N[C@@H]1C[NH2+]C[C@H]1O)c1ccc(Cl)s1 ZINC000534642907 328329133 /nfs/dbraw/zinc/32/91/33/328329133.db2.gz QJWWIBYEEAQKDY-PHDIDXHHSA-N 1 0 282.774 0.013 50 0 CCAARO O=C(NCC[NH+]1CCC(CO)CC1)c1cc(O)ccc1F ZINC000534645452 328330660 /nfs/dbraw/zinc/33/06/60/328330660.db2.gz JUNCBEVHWOIQJV-UHFFFAOYSA-N 1 0 296.342 0.965 50 0 CCAARO O=C(CCc1nc2ccccc2[nH]1)N[C@H]1C[NH2+]CC[C@H]1O ZINC000534631103 328331458 /nfs/dbraw/zinc/33/14/58/328331458.db2.gz LCIYYZAPTMBBDM-QWHCGFSZSA-N 1 0 288.351 0.335 50 0 CCAARO Cc1ccc(C)c(S(=O)(=O)N[C@H]2C[NH2+]CC[C@H]2O)c1 ZINC000534631793 328331686 /nfs/dbraw/zinc/33/16/86/328331686.db2.gz MNGCCUNUAJHOMN-NWDGAFQWSA-N 1 0 284.381 0.305 50 0 CCAARO C[C@@H](CS(C)(=O)=O)[NH2+]CC1(CN2CCCC2)CC1 ZINC000534640808 328335939 /nfs/dbraw/zinc/33/59/39/328335939.db2.gz HKVBPCHZPQDITF-LBPRGKRZSA-N 1 0 274.430 0.885 50 0 CCAARO c1cc2ccc(CN3C[C@@H]4[NH2+]CCO[C@H]4C3)nc2[nH]1 ZINC000534651048 328337198 /nfs/dbraw/zinc/33/71/98/328337198.db2.gz ASUCRFSZSUPTKC-STQMWFEESA-N 1 0 258.325 0.736 50 0 CCAARO O=C(CCCN1CCOCC1)N1C[C@@H]2CC[C@H]1C[NH2+]C2 ZINC000534652984 328338190 /nfs/dbraw/zinc/33/81/90/328338190.db2.gz QTYPXOPPNXRHDU-KGLIPLIRSA-N 1 0 281.400 0.309 50 0 CCAARO O=C(C[C@H]1C[NH2+]CCO1)N1CCC(Cn2ccnc2)CC1 ZINC000534655180 328339380 /nfs/dbraw/zinc/33/93/80/328339380.db2.gz SKCAYKMRVCYIQJ-AWEZNQCLSA-N 1 0 292.383 0.500 50 0 CCAARO Cc1ccc2c(c1)NC(=O)CN(CC[NH+](C)C)C2=O ZINC000534655171 328339445 /nfs/dbraw/zinc/33/94/45/328339445.db2.gz GOWMQFWWTDRLNB-UHFFFAOYSA-N 1 0 261.325 0.951 50 0 CCAARO CN(Cc1ccc2nonc2c1)C(=O)[C@H]1C=CC[NH2+]1 ZINC000534657590 328340938 /nfs/dbraw/zinc/34/09/38/328340938.db2.gz XZHFRQGWZPUESK-LLVKDONJSA-N 1 0 258.281 0.709 50 0 CCAARO O=C(Cc1cc(F)c(F)c(F)c1)N[C@H]1C[NH2+]CC[C@H]1O ZINC000534658103 328341021 /nfs/dbraw/zinc/34/10/21/328341021.db2.gz ZKHQXZWQCFVWRP-WDEREUQCSA-N 1 0 288.269 0.485 50 0 CCAARO CCc1nc(CNC(=O)[C@H]2NCCc3nc[nH]c32)cs1 ZINC000534658093 328341067 /nfs/dbraw/zinc/34/10/67/328341067.db2.gz TVNZTXIWLAUKLL-LBPRGKRZSA-N 1 0 291.380 0.932 50 0 CCAARO O=C([C@H]1C=CC[NH2+]1)N1CCN(c2ccc(Cl)cn2)CC1 ZINC000534671695 328347696 /nfs/dbraw/zinc/34/76/96/328347696.db2.gz FOZGGQOZJPYMOL-GFCCVEGCSA-N 1 0 292.770 0.912 50 0 CCAARO CC(C)n1ccnc1CN[C@H](C)C[N@H+](C)CCO ZINC000534671688 328347698 /nfs/dbraw/zinc/34/76/98/328347698.db2.gz YRAUUHOAQNQHPN-GFCCVEGCSA-N 1 0 254.378 0.866 50 0 CCAARO [NH3+][C@H]1CCN(S(=O)(=O)c2ccc3c(c2)CCO3)C1 ZINC000050242373 527411155 /nfs/dbraw/zinc/41/11/55/527411155.db2.gz PXQYINGNPZAKIO-JTQLQIEISA-N 1 0 268.338 0.343 50 0 CCAARO CC[NH+]1CCN(CC(=O)N2CCC[C@H](CCOC)C2)CC1 ZINC000670450942 545235932 /nfs/dbraw/zinc/23/59/32/545235932.db2.gz SHIDHUAZDSYMNL-OAHLLOKOSA-N 1 0 297.443 0.899 50 0 CCAARO CN(C)C1=NC2(CC[NH+](C[C@H]3CCCOC3)CC2)C(=O)N1 ZINC000670450012 545235968 /nfs/dbraw/zinc/23/59/68/545235968.db2.gz BYFKVURMPBWCIG-GFCCVEGCSA-N 1 0 294.399 0.295 50 0 CCAARO Cc1cc(C)n(C[C@H](C)[NH2+]CCc2ncnn2C)n1 ZINC000670451863 545236141 /nfs/dbraw/zinc/23/61/41/545236141.db2.gz FNNCMAUHIPZODP-NSHDSACASA-N 1 0 262.361 0.849 50 0 CCAARO C[N@@H+]1CCC[C@H](C(=O)NCc2cnc3cnccn23)C1 ZINC000670457161 545236403 /nfs/dbraw/zinc/23/64/03/545236403.db2.gz RZGIIZMJHKBOOQ-NSHDSACASA-N 1 0 273.340 0.687 50 0 CCAARO CO[C@H](CNC(=O)[C@H]1C[C@H](O)C[NH2+]1)c1ccccc1 ZINC000269211332 536634486 /nfs/dbraw/zinc/63/44/86/536634486.db2.gz QCJDNRDITOULMI-YNEHKIRRSA-N 1 0 264.325 0.213 50 0 CCAARO C[C@H](c1ccncn1)[NH+](C)CCc1c[nH]c(=O)n(C)c1=O ZINC000253536227 566832253 /nfs/dbraw/zinc/83/22/53/566832253.db2.gz BRBJMMBAPQBSEZ-SNVBAGLBSA-N 1 0 289.339 0.511 50 0 CCAARO CC(C)C[C@@](C)(C[NH3+])NC(=O)CCc1cn[nH]n1 ZINC000864092817 614207893 /nfs/dbraw/zinc/20/78/93/614207893.db2.gz ZBCINUNSAKPCBR-LBPRGKRZSA-N 1 0 253.350 0.617 50 0 CCAARO CC[C@H](C(N)=O)[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(C)=O ZINC000257365330 615620433 /nfs/dbraw/zinc/62/04/33/615620433.db2.gz LNAPRRBTQWBTNU-AGIUHOORSA-N 1 0 267.373 0.726 50 0 CCAARO CN(C)c1ccnc(C(=O)NC[C@@H]2CCC3(C[NH2+]C3)O2)c1 ZINC000888096562 616026097 /nfs/dbraw/zinc/02/60/97/616026097.db2.gz JMNWGACZKAUBNL-LBPRGKRZSA-N 1 0 290.367 0.398 50 0 CCAARO CC[N@@H+]1CCCC[C@@H]1CNC(=O)c1[nH]nnc1C ZINC000194091491 625570830 /nfs/dbraw/zinc/57/08/30/625570830.db2.gz CFXZKTLBCZTSLG-SNVBAGLBSA-N 1 0 251.334 0.717 50 0 CCAARO C[C@H](C(=O)NCCc1nccn1C)[NH+]1CCCC1 ZINC000244794979 630844346 /nfs/dbraw/zinc/84/43/46/630844346.db2.gz QXMVUNMFMHTAJQ-LLVKDONJSA-N 1 0 250.346 0.563 50 0 CCAARO O=C(C[C@@]1(O)CCC[NH2+]C1)NCC[C@H]1CCCCO1 ZINC000888096647 631290052 /nfs/dbraw/zinc/29/00/52/631290052.db2.gz NQEROOPZAWTGEB-OCCSQVGLSA-N 1 0 270.373 0.566 50 0 CCAARO CO[C@]12CCN(Cc3ncc[nH]3)[C@H]1C[C@@H](O)CC2 ZINC000299775192 632871082 /nfs/dbraw/zinc/87/10/82/632871082.db2.gz IRSUCBWLVXZTEA-GMXVVIOVSA-N 1 0 251.330 0.914 50 0 CCAARO CNC(=O)[C@H]1CCCN(C(=O)[C@H]([NH3+])C(C)(C)C)C1 ZINC000227803431 637036282 /nfs/dbraw/zinc/03/62/82/637036282.db2.gz HHQNELVLAASJEN-UWVGGRQHSA-N 1 0 255.362 0.344 50 0 CCAARO O=C(C[NH+]1CCCC1)N1CCC[C@@H](N2CCOCC2)C1 ZINC000011874778 639486803 /nfs/dbraw/zinc/48/68/03/639486803.db2.gz HLDOGYNFXGLECR-CQSZACIVSA-N 1 0 281.400 0.405 50 0 CCAARO CN(CCC[NH+](C)C)[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000012441461 639866538 /nfs/dbraw/zinc/86/65/38/639866538.db2.gz OZOQFQGWTVVZDC-GFCCVEGCSA-N 1 0 277.434 0.294 50 0 CCAARO OCc1cn(CC2CC[NH+](C3CCOCC3)CC2)nn1 ZINC000020911689 651060327 /nfs/dbraw/zinc/06/03/27/651060327.db2.gz SFXFYSBHKLATHK-UHFFFAOYSA-N 1 0 280.372 0.661 50 0 CCAARO Nc1ncccc1C[NH2+]CCN1CCCC[C@H]1CO ZINC000952980058 649614253 /nfs/dbraw/zinc/61/42/53/649614253.db2.gz TXNUKOSLWFPLRR-ZDUSSCGKSA-N 1 0 264.373 0.600 50 0 CCAARO O=C(NC[C@@H]1C[NH2+]CCO1)c1nc2c(s1)CCCC2 ZINC000952990758 649614635 /nfs/dbraw/zinc/61/46/35/649614635.db2.gz YAUJCPNIICGQKH-VIFPVBQESA-N 1 0 281.381 0.740 50 0 CCAARO [NH3+]CCCc1nc(-c2ccc(F)cc2)nn1CCO ZINC000952988110 649614650 /nfs/dbraw/zinc/61/46/50/649614650.db2.gz BDNFVIOUROLJTR-UHFFFAOYSA-N 1 0 264.304 0.968 50 0 CCAARO O=C(Nc1ccccc1CN1CCOCC1)[C@H]1C=CC[NH2+]1 ZINC000952989696 649614828 /nfs/dbraw/zinc/61/48/28/649614828.db2.gz SXEOWIINDMDKMC-OAHLLOKOSA-N 1 0 287.363 0.985 50 0 CCAARO Cn1ncnc1-c1ccnc(N2CC[N@@H+]3CCC[C@H]3C2)n1 ZINC000244734620 649638018 /nfs/dbraw/zinc/63/80/18/649638018.db2.gz NIZRGAQZXIJKKT-NSHDSACASA-N 1 0 285.355 0.557 50 0 CCAARO CCc1c(C)[nH+]c(N)nc1N[C@H]1CCS(=O)(=O)C1 ZINC000095384374 649756514 /nfs/dbraw/zinc/75/65/14/649756514.db2.gz DMRCZDCPVCJMNW-QMMMGPOBSA-N 1 0 270.358 0.529 50 0 CCAARO O=C(CCO)N1CC[N@H+](Cc2ccccc2)C[C@H](O)C1 ZINC000096141159 649807974 /nfs/dbraw/zinc/80/79/74/649807974.db2.gz QWSSKCCAAYRIPF-AWEZNQCLSA-N 1 0 278.352 0.074 50 0 CCAARO O=c1[nH]ccn1CCN1CCC[N@@H+]2CCC[C@H]2C1 ZINC000243893044 800841788 /nfs/dbraw/zinc/84/17/88/800841788.db2.gz ANVBLUHMBBTSPD-LBPRGKRZSA-N 1 0 250.346 0.347 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NS(=O)(=O)CC1CCCC1 ZINC000426493117 815128100 /nfs/dbraw/zinc/12/81/00/815128100.db2.gz XXDDQDXKODFBCZ-QWRGUYRKSA-N 1 0 262.375 0.083 50 0 CCAARO CC(C)(C(=O)NCCc1cn[nH]c1)[NH+]1CCCC1 ZINC000426574871 812855902 /nfs/dbraw/zinc/85/59/02/812855902.db2.gz XAXLUMAQDPZUFZ-UHFFFAOYSA-N 1 0 250.346 0.943 50 0 CCAARO [NH3+]CCCOc1ccc(F)cc1C(=O)N1CC(O)C1 ZINC000426658561 812967666 /nfs/dbraw/zinc/96/76/66/812967666.db2.gz USHYTTWJEOFZMH-UHFFFAOYSA-N 1 0 268.288 0.370 50 0 CCAARO Cc1nnc(CSc2nnc(C[NH3+])n2C)s1 ZINC000426666970 812969487 /nfs/dbraw/zinc/96/94/87/812969487.db2.gz JQDFDKVPFMFDJW-UHFFFAOYSA-N 1 0 256.360 0.726 50 0 CCAARO [NH3+]C[C@H]1CCN(C(=O)Cn2c3ccccc3oc2=O)C1 ZINC000032511675 816275159 /nfs/dbraw/zinc/27/51/59/816275159.db2.gz WVGHHONYAQTOLA-SNVBAGLBSA-N 1 0 275.308 0.402 50 0 CCAARO CCC[C@H](CNS(=O)(=O)N1CCCC1)[NH+](C)C ZINC000822790900 821496681 /nfs/dbraw/zinc/49/66/81/821496681.db2.gz RVBZNZCFDUTJLO-LLVKDONJSA-N 1 0 263.407 0.647 50 0 CCAARO CC[NH+]1CCN(CC(=O)NCCC2(O)CCCC2)CC1 ZINC000823112964 821505786 /nfs/dbraw/zinc/50/57/86/821505786.db2.gz VGGMMRQVLCPCIO-UHFFFAOYSA-N 1 0 283.416 0.435 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1Nc1ccc(C(N)=O)cn1 ZINC000823350092 821515452 /nfs/dbraw/zinc/51/54/52/821515452.db2.gz ZZUHUOCZQPLVBV-QWRGUYRKSA-N 1 0 264.329 0.312 50 0 CCAARO CCn1ccc(CN2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)n1 ZINC000823588106 821522853 /nfs/dbraw/zinc/52/28/53/821522853.db2.gz YBZWWOTYAYCLGF-KBPBESRZSA-N 1 0 264.373 0.544 50 0 CCAARO C[C@@H](CS(C)(=O)=O)[N@H+](C)CCCn1cccn1 ZINC000823647181 821526425 /nfs/dbraw/zinc/52/64/25/821526425.db2.gz GDYLVSWXUNOZNF-NSHDSACASA-N 1 0 259.375 0.638 50 0 CCAARO CN(C)C(=O)c1cncc(NC[C@@]2(C)CC[N@H+](C)C2)n1 ZINC000823754947 821535344 /nfs/dbraw/zinc/53/53/44/821535344.db2.gz GUWVYYFQEBDXEG-CQSZACIVSA-N 1 0 277.372 0.932 50 0 CCAARO COCCOCCN1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000824450654 821629830 /nfs/dbraw/zinc/62/98/30/821629830.db2.gz AKWHLCIIXRNQQJ-KBPBESRZSA-N 1 0 272.389 0.180 50 0 CCAARO COCCN1C[C@H](C(=O)N2CCC[N@H+](C)CC2)CCC1=O ZINC000824412506 821630316 /nfs/dbraw/zinc/63/03/16/821630316.db2.gz YZHRQQRDYBPKSG-CYBMUJFWSA-N 1 0 297.399 0.036 50 0 CCAARO COCCn1nc([C@H]2CCC[NH2+]C2)n(C2CC2)c1=O ZINC000824463884 821631907 /nfs/dbraw/zinc/63/19/07/821631907.db2.gz HZRAWUZABWOFOX-JTQLQIEISA-N 1 0 266.345 0.493 50 0 CCAARO O=S(=O)(NC1(C[NH+]2CCCCC2)CC1)N1CCCC1 ZINC000828388634 821769434 /nfs/dbraw/zinc/76/94/34/821769434.db2.gz RHBIDYGVVLSKJE-UHFFFAOYSA-N 1 0 287.429 0.935 50 0 CCAARO CC[C@@H](C(=O)NCC1CC[NH+](CCO)CC1)[N@H+](C)CC ZINC000828759855 821828767 /nfs/dbraw/zinc/82/87/67/821828767.db2.gz IABPALUYUSUQAR-AWEZNQCLSA-N 1 0 285.432 0.537 50 0 CCAARO C=CC(=O)N(CC)CC(=O)N1C[C@H](C)[N@H+](C)C[C@@H]1C ZINC000585135442 839617843 /nfs/dbraw/zinc/61/78/43/839617843.db2.gz KBCWJERAMPPBMS-RYUDHWBXSA-N 1 0 267.373 0.572 50 0 CCAARO C[N@@H+]1CCCCC[C@H]1C(=O)N1CCC2(CNC(=O)C2)CC1 ZINC000952874007 841579770 /nfs/dbraw/zinc/57/97/70/841579770.db2.gz SQFHYWWSFYUFMV-ZDUSSCGKSA-N 1 0 293.411 0.990 50 0 CCAARO Cc1n[nH]c(C)c1CC(=O)N[C@H]1C[C@H]2CN(C)CC[N@@H+]2C1 ZINC000067934784 853869369 /nfs/dbraw/zinc/86/93/69/853869369.db2.gz NDPROGYYBLDZAS-STQMWFEESA-N 1 0 291.399 0.074 50 0 CCAARO C[N@H+](CCn1cnnc1)C[C@H]1CC(=O)N(C(C)(C)C)C1 ZINC001506413806 894851375 /nfs/dbraw/zinc/85/13/75/894851375.db2.gz VYILCFOCALESHO-GFCCVEGCSA-N 1 0 279.388 0.857 50 0 CCAARO C[C@@H]1CN(C(=O)C[N@H+](C)CCCn2ccnc2)C[C@@H](C)O1 ZINC000095977334 185051718 /nfs/dbraw/zinc/05/17/18/185051718.db2.gz HJQUWLSHHRYQOP-ZIAGYGMSSA-N 1 0 294.399 0.841 50 0 CCAARO CCc1cc(NC[C@@H](O)C[NH+]2CCCC2)ncn1 ZINC000095371407 349603893 /nfs/dbraw/zinc/60/38/93/349603893.db2.gz CDOLQPKSQBOSST-GFCCVEGCSA-N 1 0 250.346 0.908 50 0 CCAARO Cc1noc([C@@H]2C[N@H+](Cc3ccc[nH]3)C[C@H]2CO)n1 ZINC000253411984 352533907 /nfs/dbraw/zinc/53/39/07/352533907.db2.gz PMRDGJCEHGLUFU-CMPLNLGQSA-N 1 0 262.313 0.914 50 0 CCAARO COC(=O)[C@H](O)C1CC[NH+](CCc2ccccn2)CC1 ZINC000095432435 349610942 /nfs/dbraw/zinc/61/09/42/349610942.db2.gz LDSQDDGJARAGSB-CQSZACIVSA-N 1 0 278.352 0.870 50 0 CCAARO Cc1ncc(C(=O)N2CC([N@H+]3CCCC[C@H]3C)C2)c(=O)[nH]1 ZINC000091594528 282141809 /nfs/dbraw/zinc/14/18/09/282141809.db2.gz RFTYTYPYXOFFES-SNVBAGLBSA-N 1 0 290.367 0.777 50 0 CCAARO CNC(=O)CC[NH+]1CCN(c2nncc3ccccc32)CC1 ZINC000095978866 349615887 /nfs/dbraw/zinc/61/58/87/349615887.db2.gz OINISLXMXFBOJH-UHFFFAOYSA-N 1 0 299.378 0.888 50 0 CCAARO O=C(NCCCCN1CCCCC1=O)[C@H]1CCC[NH2+]1 ZINC000097001980 185150965 /nfs/dbraw/zinc/15/09/65/185150965.db2.gz VNWGOORZNOWJMX-GFCCVEGCSA-N 1 0 267.373 0.647 50 0 CCAARO Cc1n[nH]cc1CNC[C@H](O)C[NH+]1CCCCC1 ZINC000097197312 349633192 /nfs/dbraw/zinc/63/31/92/349633192.db2.gz YZGGNDGRPRHNLI-ZDUSSCGKSA-N 1 0 252.362 0.655 50 0 CCAARO [NH3+]C[C@@H](NS(=O)(=O)Cc1ccccc1F)C1CC1 ZINC000097229366 349636035 /nfs/dbraw/zinc/63/60/35/349636035.db2.gz HCFXLDWFRRVJIX-GFCCVEGCSA-N 1 0 272.345 0.982 50 0 CCAARO O=C(NC[C@H]1CCC[NH2+]1)c1cc(-c2ccccn2)n[nH]1 ZINC000097463603 349641185 /nfs/dbraw/zinc/64/11/85/349641185.db2.gz YXNFLXKHBDITKQ-SNVBAGLBSA-N 1 0 271.324 0.954 50 0 CCAARO O=C(c1c[nH]c(=O)c2ccccc12)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000097694811 349646582 /nfs/dbraw/zinc/64/65/82/349646582.db2.gz QCMPHJMFQRKSJX-PHIMTYICSA-N 1 0 283.331 0.820 50 0 CCAARO O=C1C[C@H](NC2CC[NH+](Cc3ccccc3)CC2)C(=O)N1 ZINC000100783879 349659385 /nfs/dbraw/zinc/65/93/85/349659385.db2.gz IZSDOALUQLXXEU-AWEZNQCLSA-N 1 0 287.363 0.656 50 0 CCAARO CC(=O)N[C@@H]1C[N@H+](Cc2ccc(C)o2)C[C@H]1CO ZINC000253415131 352534818 /nfs/dbraw/zinc/53/48/18/352534818.db2.gz ZSKAJEXTPLLINI-WCQYABFASA-N 1 0 252.314 0.517 50 0 CCAARO CCn1nccc1S(=O)(=O)N1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000367473095 232356224 /nfs/dbraw/zinc/35/62/24/232356224.db2.gz AVRRBLCJWVLFTJ-ZDUSSCGKSA-N 1 0 298.412 0.667 50 0 CCAARO O=c1cc(N2CCC(O)CC2)cnn1[C@@H]1CCC[NH2+]C1 ZINC000225391490 136584879 /nfs/dbraw/zinc/58/48/79/136584879.db2.gz GCWRNFLXHUWVJI-LLVKDONJSA-N 1 0 278.356 0.129 50 0 CCAARO COCc1nc([C@H]2C[C@@H]([NH3+])C2)cc(N2CCOCC2)n1 ZINC000244707902 136592662 /nfs/dbraw/zinc/59/26/62/136592662.db2.gz KJRJNOXRQPQOES-PHIMTYICSA-N 1 0 278.356 0.664 50 0 CCAARO C[C@H](OC[C@@H]1CCCO1)C(=O)N1CC[C@@H]([NH3+])C[C@H]1C ZINC000408519127 290175522 /nfs/dbraw/zinc/17/55/22/290175522.db2.gz APLSFQPWJNOJKR-XQHKEYJVSA-N 1 0 270.373 0.909 50 0 CCAARO C[C@H](OC[C@H]1CCCO1)C(=O)NCC1=CC[NH2+]CC1 ZINC000263160818 137059345 /nfs/dbraw/zinc/05/93/45/137059345.db2.gz YQPXKYKJRCDBBA-WCQYABFASA-N 1 0 268.357 0.606 50 0 CCAARO Cc1ccc(C[NH2+]CCNC(=O)c2nonc2N)s1 ZINC000004488610 347994976 /nfs/dbraw/zinc/99/49/76/347994976.db2.gz UUFFKBCDIPCVIA-UHFFFAOYSA-N 1 0 281.341 0.541 50 0 CCAARO CNC(=O)c1nn(-c2ccccc2OC)sc1=[NH2+] ZINC000004468852 347995267 /nfs/dbraw/zinc/99/52/67/347995267.db2.gz MOKBVGXLMHGOTJ-UHFFFAOYSA-N 1 0 264.310 0.781 50 0 CCAARO C[C@H]([NH3+])C(=O)N1CCN(C(=O)c2ccccc2)CC1 ZINC000019677123 348066726 /nfs/dbraw/zinc/06/67/26/348066726.db2.gz QVXDBNMXRORNCA-NSHDSACASA-N 1 0 261.325 0.318 50 0 CCAARO CC(=O)c1c(C)cn(C[C@@H](O)CN2CC[NH2+]CC2)c1C ZINC000019735642 348068159 /nfs/dbraw/zinc/06/81/59/348068159.db2.gz XMPPMSGGOHTOEN-AWEZNQCLSA-N 1 0 279.384 0.574 50 0 CCAARO C[C@@H](c1ccc(-n2cncn2)cc1)[N@H+](C)CC(N)=O ZINC000014141604 348033178 /nfs/dbraw/zinc/03/31/78/348033178.db2.gz NPXLSMVDJDWXSU-JTQLQIEISA-N 1 0 259.313 0.745 50 0 CCAARO CCSCCn1ncc(N2CC[NH2+]CC2)cc1=O ZINC000019334822 348059743 /nfs/dbraw/zinc/05/97/43/348059743.db2.gz SNSWXIYKQKPNMO-UHFFFAOYSA-N 1 0 268.386 0.406 50 0 CCAARO CN1CC[NH+](C[C@H](O)COCc2ccccc2)CC1 ZINC000019338593 348060249 /nfs/dbraw/zinc/06/02/49/348060249.db2.gz GFQWQJFWBPPOSA-HNNXBMFYSA-N 1 0 264.369 0.812 50 0 CCAARO COc1ccc2c(c1)[nH]cc(C(=O)NCC[NH+](C)C)c2=O ZINC000028470280 348106375 /nfs/dbraw/zinc/10/63/75/348106375.db2.gz LHGUXLNJZVTFMX-UHFFFAOYSA-N 1 0 289.335 0.828 50 0 CCAARO CC[N@H+](CCO)Cc1cc(=O)n2ccsc2n1 ZINC000029839370 348115580 /nfs/dbraw/zinc/11/55/80/348115580.db2.gz MJFUKUWQCGCHTO-UHFFFAOYSA-N 1 0 253.327 0.570 50 0 CCAARO C[C@H]1CCC[N@H+](CC(=O)N2CCC(C(N)=O)CC2)C1 ZINC000030921173 348122020 /nfs/dbraw/zinc/12/20/20/348122020.db2.gz RZEXAVIIVGBYAN-NSHDSACASA-N 1 0 267.373 0.442 50 0 CCAARO c1ccc2c(c1)c1nnnn1nc2N1CC[NH2+]CC1 ZINC000021777515 348080176 /nfs/dbraw/zinc/08/01/76/348080176.db2.gz OUGAZUHIMFWEJK-UHFFFAOYSA-N 1 0 255.285 0.082 50 0 CCAARO CNC(=S)N1CCCC[C@H]1CCN1CC[NH+](C)CC1 ZINC000022935615 348083222 /nfs/dbraw/zinc/08/32/22/348083222.db2.gz OTZURXXOWWKYPX-ZDUSSCGKSA-N 1 0 284.473 0.983 50 0 CCAARO C[C@@H](C(=O)N1CCC[C@@H](C(N)=O)C1)[NH+]1CCCCCC1 ZINC000025408358 348090069 /nfs/dbraw/zinc/09/00/69/348090069.db2.gz GCZKGUYTRVPUHI-QWHCGFSZSA-N 1 0 281.400 0.975 50 0 CCAARO CCOC(=O)C1CCN(C(=O)n2cc[n+](C)c2)CC1 ZINC000032628671 348136203 /nfs/dbraw/zinc/13/62/03/348136203.db2.gz RZVLGEYWZSUNIA-UHFFFAOYSA-N 1 0 266.321 0.556 50 0 CCAARO COCCNC(=O)CCc1nc(C2=CC[N@H+](C)CC2)no1 ZINC000033069127 348143850 /nfs/dbraw/zinc/14/38/50/348143850.db2.gz PGFMDUXCSNWFCE-UHFFFAOYSA-N 1 0 294.355 0.484 50 0 CCAARO COc1ccc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1OC ZINC000036750328 348169248 /nfs/dbraw/zinc/16/92/48/348169248.db2.gz VRMMKXSPUIXDNT-WDEREUQCSA-N 1 0 280.324 0.043 50 0 CCAARO Cc1nn(CC(=O)N2CCC[NH2+]CC2)c(C)c1Cl ZINC000050200634 348469964 /nfs/dbraw/zinc/46/99/64/348469964.db2.gz MFJBMJRFIWNLKQ-UHFFFAOYSA-N 1 0 270.764 0.975 50 0 CCAARO COc1ccc(C(=O)N2CC[C@@H]([NH3+])C2)c(OC)c1 ZINC000050228841 348471452 /nfs/dbraw/zinc/47/14/52/348471452.db2.gz IPZSKYXLHWFPMZ-SECBINFHSA-N 1 0 250.298 0.877 50 0 CCAARO Cn1cccc1C[NH2+]C1CCN(S(C)(=O)=O)CC1 ZINC000050595198 348477426 /nfs/dbraw/zinc/47/74/26/348477426.db2.gz GSMNCOHIJJLIGX-UHFFFAOYSA-N 1 0 271.386 0.539 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)Cn2nc(C)cc2C)C1 ZINC000053201916 348522341 /nfs/dbraw/zinc/52/23/41/348522341.db2.gz CXRJZJIBHIHXID-LBPRGKRZSA-N 1 0 250.346 0.710 50 0 CCAARO C[C@@H](Cn1cccn1)[NH2+]CC(=O)NC1CCOCC1 ZINC000062768650 348670066 /nfs/dbraw/zinc/67/00/66/348670066.db2.gz RGBLMTKCEDUIMF-NSHDSACASA-N 1 0 266.345 0.156 50 0 CCAARO Cc1ncc(CO)c(CN2[C@@H]3CC[C@H]2C[NH2+]CC3)c1O ZINC000065468127 348718253 /nfs/dbraw/zinc/71/82/53/348718253.db2.gz ANUBYYPQRWENHL-OLZOCXBDSA-N 1 0 277.368 0.914 50 0 CCAARO CCOCCO[C@H](C)C(=O)NC[C@@H]1CC[N@H+](C)C1 ZINC000065516449 348720570 /nfs/dbraw/zinc/72/05/70/348720570.db2.gz HIGUVKIQIXCSFY-NEPJUHHUSA-N 1 0 258.362 0.496 50 0 CCAARO Cc1ccccc1CC(=O)NCCN1CC[NH+](C)CC1 ZINC000065550550 348721490 /nfs/dbraw/zinc/72/14/90/348721490.db2.gz HTIGZXRCUZQQPU-UHFFFAOYSA-N 1 0 275.396 0.901 50 0 CCAARO O=C(C[N@H+]1CCC[C@@H]1CO)NC(=O)NCc1cccs1 ZINC000065586348 348722112 /nfs/dbraw/zinc/72/21/12/348722112.db2.gz XALKGGJCPSETAB-SNVBAGLBSA-N 1 0 297.380 0.531 50 0 CCAARO Nc1n[nH]c(C(=O)N2CC[C@H]([NH+]3CCCCC3)C2)n1 ZINC000062973304 348674496 /nfs/dbraw/zinc/67/44/96/348674496.db2.gz RSWHDMWVSVZQQJ-VIFPVBQESA-N 1 0 264.333 0.087 50 0 CCAARO C[NH+]1CCC(CNC(=O)CCN2CCCC2=O)CC1 ZINC000068129629 348800644 /nfs/dbraw/zinc/80/06/44/348800644.db2.gz OWAHKNYIRRCJRK-UHFFFAOYSA-N 1 0 267.373 0.457 50 0 CCAARO Cc1nc(N[C@@H]2CCN(C)C2=O)cc(C2CC[NH2+]CC2)n1 ZINC000067726391 348782999 /nfs/dbraw/zinc/78/29/99/348782999.db2.gz PLMKBFAVMUHADX-GFCCVEGCSA-N 1 0 289.383 0.895 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1cc(CC(C)C)no1 ZINC000067727479 348783291 /nfs/dbraw/zinc/78/32/91/348783291.db2.gz APDDBQGMKWGPBY-KOLCDFICSA-N 1 0 294.355 0.161 50 0 CCAARO CCCOCCn1nc([C@@H]2CCC[NH2+]C2)n(CC)c1=O ZINC000067855330 348787344 /nfs/dbraw/zinc/78/73/44/348787344.db2.gz SUZXFPNDOKHDKB-GFCCVEGCSA-N 1 0 282.388 0.958 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1cc(CC(C)C)no1 ZINC000067967065 348792408 /nfs/dbraw/zinc/79/24/08/348792408.db2.gz APDDBQGMKWGPBY-ONGXEEELSA-N 1 0 294.355 0.161 50 0 CCAARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]CCS(C)(=O)=O)c1 ZINC000069459689 348846435 /nfs/dbraw/zinc/84/64/35/348846435.db2.gz AABKMGOFRWUXIY-GHMZBOCLSA-N 1 0 259.375 0.775 50 0 CCAARO C[NH+](C)CCN(Cc1ccccn1)S(C)(=O)=O ZINC000069416945 348844349 /nfs/dbraw/zinc/84/43/49/348844349.db2.gz IAMBZRDHRXHZPV-UHFFFAOYSA-N 1 0 257.359 0.405 50 0 CCAARO Cc1cc(NC(=O)[C@H](C)[NH2+][C@H]2CCc3ncnn3C2)no1 ZINC000069534778 348851405 /nfs/dbraw/zinc/85/14/05/348851405.db2.gz YKKNDWWCNHNZRT-UWVGGRQHSA-N 1 0 290.327 0.506 50 0 CCAARO Cn1ccnc1CN1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069560849 348852209 /nfs/dbraw/zinc/85/22/09/348852209.db2.gz SMGJFOLUPWGXKZ-ZDUSSCGKSA-N 1 0 280.416 0.945 50 0 CCAARO C[C@@H]([NH2+]C[C@H]1CN(C)CCO1)C(=O)N1CCCCCC1 ZINC000069585119 348853025 /nfs/dbraw/zinc/85/30/25/348853025.db2.gz DKOAXQBYAZQEAZ-KGLIPLIRSA-N 1 0 283.416 0.698 50 0 CCAARO Cc1cnn(CC[NH2+][C@H](C)C(=O)N2CCCC2)c1 ZINC000069770182 348860446 /nfs/dbraw/zinc/86/04/46/348860446.db2.gz BWKHLRRCHITBMR-GFCCVEGCSA-N 1 0 250.346 0.792 50 0 CCAARO COCCN1CC[N@H+](CC2CCN(C(C)=O)CC2)C[C@@H]1C ZINC000069770036 348860806 /nfs/dbraw/zinc/86/08/06/348860806.db2.gz ABLOHOGCRMRNGJ-AWEZNQCLSA-N 1 0 297.443 0.897 50 0 CCAARO CNC(=O)COc1ccccc1C[NH2+]CCn1cccn1 ZINC000069950907 348867679 /nfs/dbraw/zinc/86/76/79/348867679.db2.gz OMOUAQWCTRPKNE-UHFFFAOYSA-N 1 0 288.351 0.798 50 0 CCAARO OC1(C[N@@H+]2CCO[C@H](Cn3cncn3)C2)CCCCC1 ZINC000069951163 348867802 /nfs/dbraw/zinc/86/78/02/348867802.db2.gz CXLXDGQPKDNLEU-ZDUSSCGKSA-N 1 0 280.372 0.674 50 0 CCAARO C[N@@H+]1CCC[C@H]1C(=O)N1CCC[C@@H]1Cn1cccn1 ZINC000072253045 348916993 /nfs/dbraw/zinc/91/69/93/348916993.db2.gz BDCQWHFLPYGNGG-OLZOCXBDSA-N 1 0 262.357 0.968 50 0 CCAARO CCOC[C@H](O)C[N@@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000072282485 348919516 /nfs/dbraw/zinc/91/95/16/348919516.db2.gz DZIBZSDWOXKWTI-NWDGAFQWSA-N 1 0 253.346 0.987 50 0 CCAARO Cc1cnn([C@@H](C)[C@@H](C)[NH2+]CC(=O)N2CCNC2=O)c1 ZINC000075606760 349041472 /nfs/dbraw/zinc/04/14/72/349041472.db2.gz OZLRWTBAVKKROI-MNOVXSKESA-N 1 0 279.344 0.282 50 0 CCAARO CC(C)c1nc(C[NH+]2CCC(C(N)=O)CC2)cc(=O)[nH]1 ZINC000075551866 349037997 /nfs/dbraw/zinc/03/79/97/349037997.db2.gz KRZHUSAMBZRIRK-UHFFFAOYSA-N 1 0 278.356 0.591 50 0 CCAARO Cc1nc2n(n1)C[C@H](Nc1cc(C)[nH+]c(N)n1)CC2 ZINC000075582498 349038483 /nfs/dbraw/zinc/03/84/83/349038483.db2.gz MITCNWALQLKTIT-SECBINFHSA-N 1 0 259.317 0.694 50 0 CCAARO Cc1cc(OCC(=O)N2C[C@@H](C)[C@@H]([NH+](C)C)C2)no1 ZINC000076050777 349066228 /nfs/dbraw/zinc/06/62/28/349066228.db2.gz HCBDKJZYKCACIV-KOLCDFICSA-N 1 0 267.329 0.770 50 0 CCAARO O=C(C1CCC1)N1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000078788301 349153174 /nfs/dbraw/zinc/15/31/74/349153174.db2.gz QUTRSVQTNBCZOS-OLZOCXBDSA-N 1 0 252.358 0.844 50 0 CCAARO [NH3+][C@@H]1CCCCN(C(=O)CCc2nc(Cl)n[nH]2)C1 ZINC000082099798 349291031 /nfs/dbraw/zinc/29/10/31/349291031.db2.gz ZBPAYWXSTDJRNX-MRVPVSSYSA-N 1 0 271.752 0.731 50 0 CCAARO CC(C)N1C(=O)N[C@]2(CC[N@H+](C[C@@H]3CCOC3)C2)C1=O ZINC000089869834 349409451 /nfs/dbraw/zinc/40/94/51/349409451.db2.gz PSSLGFGXHQNZHY-FZMZJTMJSA-N 1 0 281.356 0.428 50 0 CCAARO [NH3+][C@H]1CN(C(=O)Cc2ccc(CO)cc2)C[C@@H]1C1CC1 ZINC000091255981 180114837 /nfs/dbraw/zinc/11/48/37/180114837.db2.gz ZNXHMHPHLVDECP-CABCVRRESA-N 1 0 274.364 0.917 50 0 CCAARO CCCn1ncc(C(=O)NC[C@@]2(O)CCC[NH2+]C2)c1C ZINC000091289560 180121807 /nfs/dbraw/zinc/12/18/07/180121807.db2.gz WXAIEOIFQVPPEN-CQSZACIVSA-N 1 0 280.372 0.446 50 0 CCAARO COCC[N@@H+]1CC[C@@H](c2nc(-c3cccnn3)no2)C1 ZINC000091636327 180210852 /nfs/dbraw/zinc/21/08/52/180210852.db2.gz TVGHMZULDULOIR-SNVBAGLBSA-N 1 0 275.312 0.962 50 0 CCAARO CN(C)CC[N@H+](C)C[C@@H]1CN(C(=O)C2CCC2)C[C@@H]1CO ZINC000091706872 180230277 /nfs/dbraw/zinc/23/02/77/180230277.db2.gz FXMGSVGNZFSMNO-HUUCEWRRSA-N 1 0 297.443 0.347 50 0 CCAARO C[NH2+][C@@H](C)C(=O)N1CC(Oc2ccccc2OC)C1 ZINC000091780338 180252896 /nfs/dbraw/zinc/25/28/96/180252896.db2.gz MJHOFTQJUZGOPN-JTQLQIEISA-N 1 0 264.325 0.893 50 0 CCAARO C[C@@H](Cc1ccccc1)C[NH+]1CCN(CC(N)=O)CC1 ZINC000132146590 350297842 /nfs/dbraw/zinc/29/78/42/350297842.db2.gz GTNKOIUHAPZEAC-AWEZNQCLSA-N 1 0 275.396 0.968 50 0 CCAARO CN(C)C(=O)C[N@@H+]1CCC[C@@](CO)(CC2CC2)C1 ZINC000092046755 180311788 /nfs/dbraw/zinc/31/17/88/180311788.db2.gz RWGAPOAPDSXTAZ-CQSZACIVSA-N 1 0 254.374 0.949 50 0 CCAARO Cn1ccc(C(=O)N[C@@H]2CC[N@@H+](C3CC3)C2)cc1=O ZINC000144351626 350462962 /nfs/dbraw/zinc/46/29/62/350462962.db2.gz BVQMRRWNHUUPRB-LLVKDONJSA-N 1 0 261.325 0.352 50 0 CCAARO C[C@@H]1CN(C[C@@H](O)C[N@H+](C)CC2CC2)C[C@H](C)O1 ZINC000108067903 186202842 /nfs/dbraw/zinc/20/28/42/186202842.db2.gz DWZGBLBDLIMKTI-SCRDCRAPSA-N 1 0 256.390 0.798 50 0 CCAARO Cc1noc(CN2CCN(C(=O)[C@@H]3CCC[NH2+]C3)CC2)n1 ZINC000164363890 350777989 /nfs/dbraw/zinc/77/79/89/350777989.db2.gz OZELMHSDWLPQSM-GFCCVEGCSA-N 1 0 293.371 0.022 50 0 CCAARO Cc1nc(CN2CCN(C(=O)[C@@H]3CCC[NH2+]3)CC2)oc1C ZINC000167516515 350811060 /nfs/dbraw/zinc/81/10/60/350811060.db2.gz MFKJAARAPNZYDV-ZDUSSCGKSA-N 1 0 292.383 0.688 50 0 CCAARO O=c1cc(N2CCOCC2)cnn1[C@@H]1CCC[NH2+]C1 ZINC000170599419 350846385 /nfs/dbraw/zinc/84/63/85/350846385.db2.gz DQFNECCOZXPFOP-LLVKDONJSA-N 1 0 264.329 0.004 50 0 CCAARO O=C(NCCC[NH+]1Cc2ccccc2C1)[C@H]1COCCO1 ZINC000170613177 350848625 /nfs/dbraw/zinc/84/86/25/350848625.db2.gz MOUOCKUMPUFHAR-OAHLLOKOSA-N 1 0 290.363 0.924 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CCCN(S(=O)(=O)c2cccnc2)C1 ZINC000111713346 186450122 /nfs/dbraw/zinc/45/01/22/186450122.db2.gz MPWAIPJGAOSGST-MNOVXSKESA-N 1 0 269.370 0.830 50 0 CCAARO CN1C[C@H](C(=O)NCc2ccc3c(c2)C[NH2+]C3)CC1=O ZINC000188699013 351618159 /nfs/dbraw/zinc/61/81/59/351618159.db2.gz IOSOWCFCCYZVKB-CYBMUJFWSA-N 1 0 273.336 0.384 50 0 CCAARO O=S(=O)(NCC1=CC[NH2+]CC1)c1ccccc1 ZINC000189294838 351666708 /nfs/dbraw/zinc/66/67/08/351666708.db2.gz IHSXVRHFEDPHAN-UHFFFAOYSA-N 1 0 252.339 0.885 50 0 CCAARO Cc1cc(C)n(C[C@H]2C[N@H+](CCC3OCCO3)CCO2)n1 ZINC000124205050 187126885 /nfs/dbraw/zinc/12/68/85/187126885.db2.gz IBYLKYPBZKCHIF-CQSZACIVSA-N 1 0 295.383 0.964 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CN(C(=O)Cc2ccccc2F)CCO1 ZINC000195542211 351918316 /nfs/dbraw/zinc/91/83/16/351918316.db2.gz PHPPCKGHEXQWDO-MFKMUULPSA-N 1 0 266.316 0.943 50 0 CCAARO COc1cccc(C(=O)N[C@H]2C[NH2+]C[C@@H]2OC)c1F ZINC000195554082 351918431 /nfs/dbraw/zinc/91/84/31/351918431.db2.gz YMNWPNOADZVNMQ-ONGXEEELSA-N 1 0 268.288 0.551 50 0 CCAARO CN(C(=O)CC1([NH3+])CCC1)[C@@H]1CCC[C@H]1S(C)(=O)=O ZINC000195543658 351918670 /nfs/dbraw/zinc/91/86/70/351918670.db2.gz XBBXMZUWEXTNLR-GHMZBOCLSA-N 1 0 288.413 0.682 50 0 CCAARO C[C@H]([NH3+])[C@H]1CCCCN1S(=O)(=O)c1ccccn1 ZINC000195555181 351919035 /nfs/dbraw/zinc/91/90/35/351919035.db2.gz FCKLUGLMINZLSO-WDEREUQCSA-N 1 0 269.370 0.972 50 0 CCAARO CCCC[C@H]([NH3+])C(=O)N1CCCC2(C1)OCCO2 ZINC000195554539 351919405 /nfs/dbraw/zinc/91/94/05/351919405.db2.gz AUVSFIWTBNNGCN-NSHDSACASA-N 1 0 256.346 0.869 50 0 CCAARO C[NH+]1CCC(N2CCN(C(=O)c3cn[nH]c3)CC2)CC1 ZINC000216067989 351939298 /nfs/dbraw/zinc/93/92/98/351939298.db2.gz KHFZFUONXDPMTL-UHFFFAOYSA-N 1 0 277.372 0.262 50 0 CCAARO Cc1nc(C2CC([NH3+])C2)cc(N(C)CCCO)n1 ZINC000220302655 351972570 /nfs/dbraw/zinc/97/25/70/351972570.db2.gz VAISFISAEFSJDB-UHFFFAOYSA-N 1 0 250.346 0.808 50 0 CCAARO CCOC[C@@H](O)C[N@@H+]1CC[C@@H](N(C)Cc2noc(C)n2)C1 ZINC000222075052 351981173 /nfs/dbraw/zinc/98/11/73/351981173.db2.gz KUPNMBZJRZGVQV-OLZOCXBDSA-N 1 0 298.387 0.282 50 0 CCAARO Cc1n[nH]c(C)c1[C@@H](N)C(=O)NCCCc1cnn(C)c1 ZINC000222497398 351982640 /nfs/dbraw/zinc/98/26/40/351982640.db2.gz BYDWXOSTKRUVET-CYBMUJFWSA-N 1 0 290.371 0.509 50 0 CCAARO CC(C)c1nc(CCN(C)C(=O)C[NH+](C)C)no1 ZINC000223511001 351987361 /nfs/dbraw/zinc/98/73/61/351987361.db2.gz LANDNERLKBJKJD-UHFFFAOYSA-N 1 0 254.334 0.756 50 0 CCAARO O=C(CN1CC[C@H]2CC[C@@H](C1)[NH2+]2)NC[C@@H]1CCCO1 ZINC000227714273 352058010 /nfs/dbraw/zinc/05/80/10/352058010.db2.gz JWMCKONUAQZXDH-AGIUHOORSA-N 1 0 267.373 0.108 50 0 CCAARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]CC(=O)N2CCO[C@@H](C)C2)c1 ZINC000229570477 352092449 /nfs/dbraw/zinc/09/24/49/352092449.db2.gz SJFMNERLDTXCBT-BFHYXJOUSA-N 1 0 294.399 0.978 50 0 CCAARO Cc1c(C(=O)N2CC[NH2+]CC2)cccc1N1CCNC1=O ZINC000237616593 352275372 /nfs/dbraw/zinc/27/53/72/352275372.db2.gz QFTLLKZBERKXMZ-UHFFFAOYSA-N 1 0 288.351 0.570 50 0 CCAARO Cn1cc([C@@]2(C)CN(C(=O)[C@H]3CCC[NH2+]3)CCO2)cn1 ZINC000237710508 352279729 /nfs/dbraw/zinc/27/97/29/352279729.db2.gz GVMAGHCMLGPOOC-TZMCWYRMSA-N 1 0 278.356 0.246 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N1CCN([C@H]2CCC[C@H]2O)CC1 ZINC000239539234 352303264 /nfs/dbraw/zinc/30/32/64/352303264.db2.gz AVXWZSVKESGODD-UONOGXRCSA-N 1 0 283.416 0.384 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)CC[C@H]1CCCO1 ZINC000240540896 352304558 /nfs/dbraw/zinc/30/45/58/352304558.db2.gz GQAWOHNOYCVNMA-CHWSQXEVSA-N 1 0 290.429 0.959 50 0 CCAARO CCN1CCCN(C(=O)NC[C@@H]2CCC[N@@H+]2CC)CC1=O ZINC000241926420 352306366 /nfs/dbraw/zinc/30/63/66/352306366.db2.gz UGBXZJSGWQPRCX-ZDUSSCGKSA-N 1 0 296.415 0.735 50 0 CCAARO c1nc(N2CC[NH+](C[C@H]3CCCOC3)CC2)n[nH]1 ZINC000243893179 352308690 /nfs/dbraw/zinc/30/86/90/352308690.db2.gz AOXXDOMFUMLPMW-LLVKDONJSA-N 1 0 251.334 0.353 50 0 CCAARO CSc1ccccc1C(=O)NC[C@@]1(O)CC[NH2+]C1 ZINC000244723870 352312065 /nfs/dbraw/zinc/31/20/65/352312065.db2.gz MJBOODQQZCJGBB-CYBMUJFWSA-N 1 0 266.366 0.863 50 0 CCAARO O[C@H]1CN(Cc2nnc(C3CC3)o2)C[C@@H]1[NH+]1CCCCC1 ZINC000244734298 352312159 /nfs/dbraw/zinc/31/21/59/352312159.db2.gz NCWIBJKBWKDWMJ-STQMWFEESA-N 1 0 292.383 0.978 50 0 CCAARO C[NH+](C)[C@H]1CN(CCOc2ccccc2)C[C@@H]1O ZINC000244817177 352314311 /nfs/dbraw/zinc/31/43/11/352314311.db2.gz SVNTXXAUUHNYFB-KBPBESRZSA-N 1 0 250.342 0.672 50 0 CCAARO Cc1noc([C@@H]2C[N@H+](Cc3ccncc3)C[C@H]2CO)n1 ZINC000253401884 352533091 /nfs/dbraw/zinc/53/30/91/352533091.db2.gz FXJCKWIHEURCNR-QWHCGFSZSA-N 1 0 274.324 0.981 50 0 CCAARO O=C(NCCC[NH+]1CCC(O)CC1)c1cncc(F)c1 ZINC000268302783 352823394 /nfs/dbraw/zinc/82/33/94/352823394.db2.gz YKZAJZTYCJGCRV-UHFFFAOYSA-N 1 0 281.331 0.797 50 0 CCAARO Cc1cc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)ccc1F ZINC000150810845 187927888 /nfs/dbraw/zinc/92/78/88/187927888.db2.gz QNNQAZAGRIVSGF-CMPLNLGQSA-N 1 0 252.289 0.473 50 0 CCAARO NC(=O)c1ccc(/C=C/C(=O)N2CCC[C@@H]([NH3+])C2)cc1 ZINC000158203296 188363466 /nfs/dbraw/zinc/36/34/66/188363466.db2.gz NRLFEMILSTVKPE-OQHXTRMZSA-N 1 0 273.336 0.748 50 0 CCAARO COC1CCN(c2cc(NC[C@@H](C)O)ncn2)CC1 ZINC000294508377 353889165 /nfs/dbraw/zinc/88/91/65/353889165.db2.gz TWSLLMUWYHDSFN-SNVBAGLBSA-N 1 0 266.345 0.885 50 0 CCAARO CC(=O)N1CCN([C@@H]2C[N@@H+](Cc3ccno3)C[C@H]2C)CC1 ZINC000299754242 354047279 /nfs/dbraw/zinc/04/72/79/354047279.db2.gz JSMGUDKQBRPVMS-IUODEOHRSA-N 1 0 292.383 0.659 50 0 CCAARO CO[C@]12CC[N@H+](Cc3cc(=O)[nH]c(=O)[nH]3)[C@H]1C[C@H](O)CC2 ZINC000299762735 354048705 /nfs/dbraw/zinc/04/87/05/354048705.db2.gz XIVCBWKAXOAVKA-UHIISALHSA-N 1 0 295.339 0.392 50 0 CCAARO Cn1nnc(CN2CC[C@@H](C[N@H+](C)CC3CC3)C2)n1 ZINC000328616712 354237903 /nfs/dbraw/zinc/23/79/03/354237903.db2.gz STBHHTCFCBAJNZ-LBPRGKRZSA-N 1 0 264.377 0.374 50 0 CCAARO CC[NH+](CC)CCCN1CCO[C@H](C(=O)OC)C1 ZINC000170607414 188676076 /nfs/dbraw/zinc/67/60/76/188676076.db2.gz IROUMSGKXFWEQW-LBPRGKRZSA-N 1 0 258.362 0.592 50 0 CCAARO C[C@H](CS(C)(=O)=O)[NH2+]CCN1CCCCC1=O ZINC000405465367 357827187 /nfs/dbraw/zinc/82/71/87/357827187.db2.gz BBTRQBSSPBCFPD-SNVBAGLBSA-N 1 0 262.375 0.022 50 0 CCAARO Cc1cc(=O)cc(C(=O)N(C)[C@H]2CC[N@H+](C)C2)n1C ZINC000426685492 358217540 /nfs/dbraw/zinc/21/75/40/358217540.db2.gz ZPHOFPOKVXEUFN-NSHDSACASA-N 1 0 263.341 0.470 50 0 CCAARO NC1=C([n+]2ccccc2)c2nc3ccccc3c(=O)n2C1 ZINC000003295168 283408888 /nfs/dbraw/zinc/40/88/88/283408888.db2.gz KYPJHHXMRZCDDE-UHFFFAOYSA-O 1 0 277.307 0.873 50 0 CCAARO Cc1n[nH]nc1C(=O)N(C)C[C@H]1CCCC[N@@H+]1C ZINC000584892742 359233356 /nfs/dbraw/zinc/23/33/56/359233356.db2.gz FNEIRAZPBKDZRF-SNVBAGLBSA-N 1 0 251.334 0.669 50 0 CCAARO Cc1c(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)ccn1C ZINC000584892602 359233600 /nfs/dbraw/zinc/23/36/00/359233600.db2.gz SFFPIUPDQSBLHS-KBPBESRZSA-N 1 0 277.368 0.615 50 0 CCAARO COCC[NH+]1CCC(CN(C)C(=O)c2cncnc2)CC1 ZINC000584893587 359233943 /nfs/dbraw/zinc/23/39/43/359233943.db2.gz QTNDFNWZBYHTHG-UHFFFAOYSA-N 1 0 292.383 0.907 50 0 CCAARO C[N@@H+]1CCC[C@@H](CCNc2cncc(C(N)=O)n2)C1 ZINC000584893735 359234517 /nfs/dbraw/zinc/23/45/17/359234517.db2.gz YSYWESKRJKBKRH-JTQLQIEISA-N 1 0 263.345 0.719 50 0 CCAARO Cc1ccc(O)c(CN2C[C@H](O)[C@@H]([NH+](C)C)C2)n1 ZINC000584897926 359238270 /nfs/dbraw/zinc/23/82/70/359238270.db2.gz QGWQPGQUOKHJEK-AAEUAGOBSA-N 1 0 251.330 0.202 50 0 CCAARO CO[C@H]1[C@@H]2CC[C@H]1CN(C(=O)CN(C)C1CC[NH2+]CC1)C2 ZINC000584904095 359244308 /nfs/dbraw/zinc/24/43/08/359244308.db2.gz FCNCOKDKLBKBKG-VIKVFOODSA-N 1 0 295.427 0.554 50 0 CCAARO C[NH2+]C[C@@H]1CCN(C(=O)CN2CCCCCCC2=O)C1 ZINC000179023980 189162660 /nfs/dbraw/zinc/16/26/60/189162660.db2.gz CKMMPOSQJFEMHQ-ZDUSSCGKSA-N 1 0 281.400 0.847 50 0 CCAARO COCCOc1cc(C(=O)NC2CC[NH+](C)CC2)ccn1 ZINC000183484001 189359763 /nfs/dbraw/zinc/35/97/63/189359763.db2.gz ZEXNKBNHYGTFOQ-UHFFFAOYSA-N 1 0 293.367 0.931 50 0 CCAARO C[NH+](C)CCCCc1nc2c([nH]1)C(=O)NCCC2 ZINC000215358904 189692437 /nfs/dbraw/zinc/69/24/37/189692437.db2.gz INJAISTWFQGZGC-UHFFFAOYSA-N 1 0 250.346 0.970 50 0 CCAARO CCc1noc2ncc(S(=O)(=O)N(C)[C@H](C)C[NH3+])cc12 ZINC000225426288 189750343 /nfs/dbraw/zinc/75/03/43/189750343.db2.gz DYLFGYWICFJGBA-MRVPVSSYSA-N 1 0 298.368 0.753 50 0 CCAARO O=C(N[C@H](CO)C[NH+]1CCCCC1)c1ccncc1 ZINC000288503427 197096795 /nfs/dbraw/zinc/09/67/95/197096795.db2.gz MPECSDOLLZUGKG-ZDUSSCGKSA-N 1 0 263.341 0.658 50 0 CCAARO COC[C@@H]1CN(C(=O)[C@@H]2C[C@@H]3CCCC[C@H]3[NH2+]2)CCO1 ZINC000299746978 285293413 /nfs/dbraw/zinc/29/34/13/285293413.db2.gz BRGMZSWPVHEDNT-FQUUOJAGSA-N 1 0 282.384 0.781 50 0 CCAARO CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O ZINC000002172627 388755837 /nfs/dbraw/zinc/75/58/37/388755837.db2.gz YUUGKJGNJNCMLU-TVYUQYBPSA-N 1 0 293.367 0.278 50 0 CCAARO C[N@H+](CCC(=O)NC(N)=O)Cc1cccc(F)c1 ZINC000011203115 388771683 /nfs/dbraw/zinc/77/16/83/388771683.db2.gz PWNDXYYIOGXLKA-UHFFFAOYSA-N 1 0 253.277 0.843 50 0 CCAARO COc1ccc(S(=O)(=O)N2CCO[C@H](C[NH3+])C2)cc1 ZINC000011887510 388776193 /nfs/dbraw/zinc/77/61/93/388776193.db2.gz SOTUFPWGOFEGIP-LLVKDONJSA-N 1 0 286.353 0.043 50 0 CCAARO CC1(C)C[C@H]([NH2+]CCN2C(=O)CCC2=O)CCO1 ZINC000012296417 388780023 /nfs/dbraw/zinc/78/00/23/388780023.db2.gz HWWNAAWYWOSRSV-SNVBAGLBSA-N 1 0 254.330 0.683 50 0 biogenic CCAARO CC(C)N(CC(N)=O)CC(=O)N1CCC(C)CC1 ZINC000012770498 388787041 /nfs/dbraw/zinc/78/70/41/388787041.db2.gz KIGHGXDDBULAKD-UHFFFAOYSA-N 1 0 255.362 0.441 50 0 CCAARO Fc1ccc(-n2nnnc2CN2CC[NH2+]CC2)cc1 ZINC000026422807 388822281 /nfs/dbraw/zinc/82/22/81/388822281.db2.gz VNFOSTQLCOVQCH-UHFFFAOYSA-N 1 0 262.292 0.207 50 0 CCAARO C[C@H]1CCC[N@H+](CCNC(=O)Cn2ccccc2=O)C1 ZINC000046862645 388876719 /nfs/dbraw/zinc/87/67/19/388876719.db2.gz IJWAFXIWPGXRNI-ZDUSSCGKSA-N 1 0 277.368 0.696 50 0 CCAARO Cc1cc2n(n1)C[C@H](C[NH2+][C@H]1CCCN(C)C1)CN2 ZINC000058300192 388935566 /nfs/dbraw/zinc/93/55/66/388935566.db2.gz YFUXPMHVMYLJNB-OLZOCXBDSA-N 1 0 263.389 0.917 50 0 CCAARO Cn1ccc2c1cccc2C[N@@H+]1CCN2CCNC(=O)[C@@H]2C1 ZINC000065433937 388943658 /nfs/dbraw/zinc/94/36/58/388943658.db2.gz AAWCPEUYULGCAM-INIZCTEOSA-N 1 0 298.390 0.794 50 0 CCAARO CC(C)N1CCC[C@H]([NH+]2CCC(NC(N)=O)CC2)C1=O ZINC000079466841 388998054 /nfs/dbraw/zinc/99/80/54/388998054.db2.gz OOWGUWYWNUVYKB-LBPRGKRZSA-N 1 0 282.388 0.519 50 0 CCAARO CN1C(=O)c2ccc(C(=O)N3CCC[C@@H]([NH3+])C3)cc2C1=O ZINC000191359485 389010123 /nfs/dbraw/zinc/01/01/23/389010123.db2.gz WDAHDDZFLYQFPH-SNVBAGLBSA-N 1 0 287.319 0.476 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1cccc(-c2nc[nH]n2)c1 ZINC000096165926 389047549 /nfs/dbraw/zinc/04/75/49/389047549.db2.gz JMYPVNRKCOVSIU-SNVBAGLBSA-N 1 0 271.324 0.906 50 0 CCAARO CN(C)C(=O)C[NH2+][C@@H](CC(N)=O)C1CCCCC1 ZINC000097373942 389067266 /nfs/dbraw/zinc/06/72/66/389067266.db2.gz GAJMVDZPMASFSQ-NSHDSACASA-N 1 0 255.362 0.489 50 0 CCAARO Cc1cc(C(=O)N2CC[NH2+][C@@H](C)C2)c2cnn(C)c2n1 ZINC000237521545 389189926 /nfs/dbraw/zinc/18/99/26/389189926.db2.gz OFEXBSUJRJJEIR-JTQLQIEISA-N 1 0 273.340 0.711 50 0 CCAARO [NH3+]C[C@H]1CCCCN1C(=O)c1n[nH]c(=O)c2ccccc21 ZINC000237958123 389197239 /nfs/dbraw/zinc/19/72/39/389197239.db2.gz WQPMUJWTVULPTP-SNVBAGLBSA-N 1 0 286.335 0.877 50 0 CCAARO COCCNC(=O)c1ccc(C2CC[NH2+]CC2)nc1 ZINC000242677009 389202630 /nfs/dbraw/zinc/20/26/30/389202630.db2.gz SULVYSNXKVFXOX-UHFFFAOYSA-N 1 0 263.341 0.925 50 0 CCAARO C[C@H]1CCCN(S(=O)(=O)c2cccnc2)[C@H]1C[NH3+] ZINC000252136667 389263880 /nfs/dbraw/zinc/26/38/80/389263880.db2.gz LOQVXMYLCLHXAP-JQWIXIFHSA-N 1 0 269.370 0.830 50 0 CCAARO Cn1c2ccc(C(=O)N3CC[C@H](C[NH3+])C3)cc2[nH]c1=O ZINC000408519264 389373026 /nfs/dbraw/zinc/37/30/26/389373026.db2.gz PBTNBFSHLBUMAC-SECBINFHSA-N 1 0 274.324 0.700 50 0 CCAARO CCOCC[N@H+](C)C[C@@](O)(C(N)=O)c1ccccc1 ZINC000408524287 389374009 /nfs/dbraw/zinc/37/40/09/389374009.db2.gz RZQRMPVMQDQSKN-AWEZNQCLSA-N 1 0 266.341 0.328 50 0 CCAARO C[C@@H](C[S@](C)=O)[NH2+]Cc1cnc(N(C)C)n1C ZINC000168787192 389451732 /nfs/dbraw/zinc/45/17/32/389451732.db2.gz JOGFADDMOWEJRF-HUTHGQBESA-N 1 0 258.391 0.343 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1coc(Br)c1 ZINC000170051421 389455343 /nfs/dbraw/zinc/45/53/43/389455343.db2.gz CLLUHYHMOAXRIR-YUMQZZPRSA-N 1 0 289.129 0.759 50 0 CCAARO Cc1cc(C)n([C@@H](C)C(=O)N(C)[C@@H]2CC[NH2+]C2)n1 ZINC000179122723 389638960 /nfs/dbraw/zinc/63/89/60/389638960.db2.gz AYKLEYBINYXDDV-NWDGAFQWSA-N 1 0 250.346 0.881 50 0 CCAARO C[C@H](NC(=O)N1CC[NH+]2CCC1CC2)c1cnn(C)c1 ZINC000375135259 389642052 /nfs/dbraw/zinc/64/20/52/389642052.db2.gz OYMZWOIKCRTSDG-NSHDSACASA-N 1 0 277.372 0.971 50 0 CCAARO Cc1c(CSc2nnc(C[NH3+])n2C)cnn1C ZINC000426421166 389666632 /nfs/dbraw/zinc/66/66/32/389666632.db2.gz MIBWNLVZVOGMEX-UHFFFAOYSA-N 1 0 252.347 0.608 50 0 CCAARO O=C(C[N@H+]1CCC[C@H](O)C1)N1CCC(c2ncon2)CC1 ZINC000426434185 389667279 /nfs/dbraw/zinc/66/72/79/389667279.db2.gz ZKQGGSCBVAFVQK-LBPRGKRZSA-N 1 0 294.355 0.232 50 0 CCAARO Cn1cnnc1CSc1nnc([C@H]2CCC[NH2+]C2)n1C ZINC000426593851 389673580 /nfs/dbraw/zinc/67/35/80/389673580.db2.gz SLMXDGDOYZTGHE-VIFPVBQESA-N 1 0 293.400 0.703 50 0 CCAARO C[C@H](C(=O)NCCc1ncnn1C)[NH+]1CCCCC1 ZINC000426662633 389676034 /nfs/dbraw/zinc/67/60/34/389676034.db2.gz ZXQHLNSKJGNHTM-LLVKDONJSA-N 1 0 265.361 0.348 50 0 CCAARO COCCNC(=O)N1CCCN(C)C2(CC[NH2+]CC2)C1 ZINC000426662340 389676245 /nfs/dbraw/zinc/67/62/45/389676245.db2.gz UFKRRNFRNDUGCG-UHFFFAOYSA-N 1 0 284.404 0.102 50 0 CCAARO CC(C)(C(=O)NCCc1cn[nH]n1)[NH+]1CCCC1 ZINC000426722703 389677824 /nfs/dbraw/zinc/67/78/24/389677824.db2.gz ULHFMDHXCSROIR-UHFFFAOYSA-N 1 0 251.334 0.338 50 0 CCAARO CCOCCNC(=O)Cn1ccc([C@H]2CCC[NH2+]C2)n1 ZINC000426711290 389677987 /nfs/dbraw/zinc/67/79/87/389677987.db2.gz JXZRITXSJHQHKQ-LBPRGKRZSA-N 1 0 280.372 0.503 50 0 CCAARO Cc1cc(CNC(=O)C[C@H]2C[N@H+](C(C)C)CCO2)n(C)n1 ZINC000097742823 533653668 /nfs/dbraw/zinc/65/36/68/533653668.db2.gz SHLSFLNPRNNSEZ-AWEZNQCLSA-N 1 0 294.399 0.844 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N[C@H]2CC[NH2+]C[C@H]2C)C1 ZINC000252135885 131133767 /nfs/dbraw/zinc/13/37/67/131133767.db2.gz LMCIOTHOTMDASU-UTUOFQBUSA-N 1 0 275.418 0.551 50 0 CCAARO O=C(NC[C@H](O)c1ccc(Cl)cc1)[C@@H]1C[NH2+]CCO1 ZINC000262641909 131245648 /nfs/dbraw/zinc/24/56/48/131245648.db2.gz QXQNJZHOLATLSH-RYUDHWBXSA-N 1 0 284.743 0.478 50 0 CCAARO Cc1ccc2[nH]c(CNC(=O)[C@H]3C[C@@H](O)C[NH2+]3)nc2c1 ZINC000357901517 144131182 /nfs/dbraw/zinc/13/11/82/144131182.db2.gz DNEOUOSDDWNFTN-BXKDBHETSA-N 1 0 274.324 0.210 50 0 CCAARO CCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1[NH3+] ZINC000016696877 285942565 /nfs/dbraw/zinc/94/25/65/285942565.db2.gz AIZZFYPYPULRFL-DTWKUNHWSA-N 1 0 258.318 0.744 50 0 CCAARO O=C([C@@H]1CC(=O)N(c2ccccc2)C1)N1CC[NH2+]CC1 ZINC000003602926 169901144 /nfs/dbraw/zinc/90/11/44/169901144.db2.gz PBMYDGKWBMRMIV-GFCCVEGCSA-N 1 0 273.336 0.471 50 0 CCAARO Cn1nnnc1SCC[NH2+]Cc1ccccn1 ZINC000004998040 170052232 /nfs/dbraw/zinc/05/22/32/170052232.db2.gz XUARZXFHJHNDMP-UHFFFAOYSA-N 1 0 250.331 0.487 50 0 CCAARO C[NH+](C)CCN1C(=O)C(=O)N(c2ccccc2)C1=O ZINC000005668177 170125850 /nfs/dbraw/zinc/12/58/50/170125850.db2.gz QVTGCYSYBDSSOF-UHFFFAOYSA-N 1 0 261.281 0.543 50 0 CCAARO COc1ccc(S(=O)(=O)NCC[NH+](C)C)cc1 ZINC000006378908 170196242 /nfs/dbraw/zinc/19/62/42/170196242.db2.gz YPBWSZAUFXOKAV-UHFFFAOYSA-N 1 0 258.343 0.535 50 0 CCAARO CC(C)N(C)S(=O)(=O)N[C@@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000048275518 411655909 /nfs/dbraw/zinc/65/59/09/411655909.db2.gz KDYDEFQTULQMAP-VXGBXAGGSA-N 1 0 275.418 0.788 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCCN(C(=O)c2cncc(F)c2)C1 ZINC000222974882 411739135 /nfs/dbraw/zinc/73/91/35/411739135.db2.gz HJWJSPIJTAVLAO-AWEZNQCLSA-N 1 0 281.331 0.749 50 0 CCAARO CC(=O)c1ccc(OC[C@@H](O)CN2CC[NH+](C)CC2)cc1 ZINC000020347357 171154658 /nfs/dbraw/zinc/15/46/58/171154658.db2.gz TXSGYJHDWHOWSQ-HNNXBMFYSA-N 1 0 292.379 0.876 50 0 CCAARO CC(C)[C@H](O)C[N@@H+]1CCC[C@H]1c1nc(=N)n(C)[nH]1 ZINC000660470193 414345293 /nfs/dbraw/zinc/34/52/93/414345293.db2.gz MXOFWIYNGQSPSI-VHSXEESVSA-N 1 0 253.350 0.381 50 0 CCAARO COc1cccc(CN2CC[NH2+]C[C@H]2CCO)c1 ZINC000038534607 174144771 /nfs/dbraw/zinc/14/47/71/174144771.db2.gz WXPIBLWJZLELED-CYBMUJFWSA-N 1 0 250.342 0.851 50 0 CCAARO Cc1cc(C[NH+]2CCC(C(=O)NC[C@H](C)O)CC2)on1 ZINC000040540733 174322517 /nfs/dbraw/zinc/32/25/17/174322517.db2.gz PAELXJSRVQXKDX-NSHDSACASA-N 1 0 281.356 0.692 50 0 CCAARO [NH3+]CCn1cnc2cc(S(=O)(=O)N3CCCC3)ccc21 ZINC000045796154 175384175 /nfs/dbraw/zinc/38/41/75/175384175.db2.gz VXEQZEXRICLHFC-UHFFFAOYSA-N 1 0 294.380 0.780 50 0 CCAARO CS(=O)(=O)NCCC[N@@H+]1CCc2ccccc2C1 ZINC000046071442 175391216 /nfs/dbraw/zinc/39/12/16/175391216.db2.gz MGGWLGOZYZNNRZ-UHFFFAOYSA-N 1 0 268.382 0.984 50 0 CCAARO COc1ccccc1S(=O)(=O)N1CC[C@H]([NH3+])C1 ZINC000050242473 175512432 /nfs/dbraw/zinc/51/24/32/175512432.db2.gz SDCUHQHMLUHRIH-VIFPVBQESA-N 1 0 256.327 0.417 50 0 CCAARO CCOCC[NH+]1CCN(CCCN2CCCC2=O)CC1 ZINC000069698063 175847843 /nfs/dbraw/zinc/84/78/43/175847843.db2.gz YNMVOONIPNGKPW-UHFFFAOYSA-N 1 0 283.416 0.653 50 0 CCAARO CC(=O)N1CC(C(=O)N2CC[NH+](C3CCCCC3)CC2)C1 ZINC000070815407 176006988 /nfs/dbraw/zinc/00/69/88/176006988.db2.gz DXJBUFGXOJQUDK-UHFFFAOYSA-N 1 0 293.411 0.942 50 0 CCAARO CC[NH+]1CCN(CC(=O)Nc2c(C)nn(C)c2C)CC1 ZINC000071805241 176267206 /nfs/dbraw/zinc/26/72/06/176267206.db2.gz DLMDCBLWXOWTNQ-UHFFFAOYSA-N 1 0 279.388 0.613 50 0 CCAARO COCCc1noc(CN2CC[N@H+](C[C@@H](C)O)[C@H](C)C2)n1 ZINC000071864639 176281092 /nfs/dbraw/zinc/28/10/92/176281092.db2.gz AXPSOBBUXGFSPC-VXGBXAGGSA-N 1 0 298.387 0.145 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CC(=O)Nc2cccnc2)C[C@@H]1C ZINC000071864633 176281176 /nfs/dbraw/zinc/28/11/76/176281176.db2.gz HUORSKQOEYUPBQ-QWHCGFSZSA-N 1 0 292.383 0.407 50 0 CCAARO COc1cc(C(=O)N2CC[C@](O)(C[NH+](C)C)C2)ccn1 ZINC000072129473 176321333 /nfs/dbraw/zinc/32/13/33/176321333.db2.gz YFLRZZOCXKJLHX-AWEZNQCLSA-N 1 0 279.340 0.229 50 0 CCAARO COc1cc(N2CCOC[C@@H](C[NH+](C)C)C2)ncn1 ZINC000072141753 176323611 /nfs/dbraw/zinc/32/36/11/176323611.db2.gz TUMSCHFQELPBFX-NSHDSACASA-N 1 0 266.345 0.500 50 0 CCAARO O=C(NCc1coc(-c2ccccc2)n1)[C@H]1C[NH2+]CCO1 ZINC000072154772 176328496 /nfs/dbraw/zinc/32/84/96/176328496.db2.gz MAUOSGYGHHBZEL-CYBMUJFWSA-N 1 0 287.319 0.946 50 0 CCAARO CNc1ncc(CN(C)Cc2cc3n(n2)CC[NH2+]C3)cn1 ZINC000072171219 176332830 /nfs/dbraw/zinc/33/28/30/176332830.db2.gz FEMUNUJJMOZBLL-UHFFFAOYSA-N 1 0 287.371 0.450 50 0 CCAARO CCCCO[C@H](C)C(=O)NCC1(O)CC[NH+](C)CC1 ZINC000072306584 176366313 /nfs/dbraw/zinc/36/63/13/176366313.db2.gz IRIUVJOAOHLDFR-GFCCVEGCSA-N 1 0 272.389 0.765 50 0 CCAARO C[NH+](C)CC(=O)N1CCC(Cn2cc(N)cn2)CC1 ZINC000072343514 176372156 /nfs/dbraw/zinc/37/21/56/176372156.db2.gz PXSBDUQGASSNNR-UHFFFAOYSA-N 1 0 265.361 0.266 50 0 CCAARO C[NH+](C)[C@H]1CN(Cc2cnc(-c3ccco3)nc2)C[C@@H]1O ZINC000072407563 176397678 /nfs/dbraw/zinc/39/76/78/176397678.db2.gz DQSZNLVTNYMXHS-STQMWFEESA-N 1 0 288.351 0.843 50 0 CCAARO CC[C@@H](O)CN1CC[NH+](CC2CCOCC2)CC1 ZINC000077176301 177230269 /nfs/dbraw/zinc/23/02/69/177230269.db2.gz CQBARVZXZXQUGB-CQSZACIVSA-N 1 0 256.390 0.802 50 0 CCAARO C[C@@H](CCc1ccccc1)NC(=O)c1cn(CC[NH3+])nn1 ZINC000077407226 177263901 /nfs/dbraw/zinc/26/39/01/177263901.db2.gz WAZNWMFQBPKTCS-LBPRGKRZSA-N 1 0 287.367 0.988 50 0 CCAARO CCn1ccnc1CN(C)C[C@]1(O)CCC[NH2+]C1 ZINC000077457556 177271396 /nfs/dbraw/zinc/27/13/96/177271396.db2.gz FFKFLXASXYJJDT-ZDUSSCGKSA-N 1 0 252.362 0.449 50 0 CCAARO Cc1cccnc1CN1CCN(C[C@]2(O)CC[NH2+]C2)CC1 ZINC000077565653 177281225 /nfs/dbraw/zinc/28/12/25/177281225.db2.gz YFAYRWNNIWRIHF-INIZCTEOSA-N 1 0 290.411 0.232 50 0 CCAARO Cn1ccc(C[NH2+][C@H]2COC[C@H]2Oc2cn[nH]c2)c1 ZINC000685941241 545870254 /nfs/dbraw/zinc/87/02/54/545870254.db2.gz VNASCAGMYVYDTI-QWHCGFSZSA-N 1 0 262.313 0.684 50 0 CCAARO C[C@H]([NH2+]C[C@@H]1CCC=CO1)[C@H]1CN(C)CCN1C ZINC000685945138 545872709 /nfs/dbraw/zinc/87/27/09/545872709.db2.gz XLWOUDLLYZNVMG-MELADBBJSA-N 1 0 253.390 0.903 50 0 CCAARO COCCC[N@@H+]1CC[C@@H](N(Cc2noc(C)n2)C(C)=O)C1 ZINC000084281183 544489750 /nfs/dbraw/zinc/48/97/50/544489750.db2.gz SJRGRTFPNFTDBQ-CYBMUJFWSA-N 1 0 296.371 0.837 50 0 CCAARO [NH3+]Cc1cc(C(=O)N[C@@H]2CCCC[C@@H]2CO)ccn1 ZINC000231793507 544860249 /nfs/dbraw/zinc/86/02/49/544860249.db2.gz GNSMQUYEAMHWGX-DGCLKSJQSA-N 1 0 263.341 0.821 50 0 CCAARO C[C@@H]([NH2+]CC(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1 ZINC000024227210 260127421 /nfs/dbraw/zinc/12/74/21/260127421.db2.gz NWJMAMPADMRAKR-SNVBAGLBSA-N 1 0 295.770 0.949 50 0 CCAARO C[C@H]([NH2+]CC(=O)N1CCNC(=O)C1)c1ccc(Cl)cc1 ZINC000024227217 260127504 /nfs/dbraw/zinc/12/75/04/260127504.db2.gz NWJMAMPADMRAKR-JTQLQIEISA-N 1 0 295.770 0.949 50 0 CCAARO Cc1noc(C)c1CN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000041599021 260184600 /nfs/dbraw/zinc/18/46/00/260184600.db2.gz UIFAUVFDNVMSEZ-UHFFFAOYSA-N 1 0 278.312 0.465 50 0 CCAARO CC1=CCC[C@H](C)[C@@H]1C[N@@H+]1CCN2C(=O)C(=O)NC[C@H]2C1 ZINC000249051095 276179695 /nfs/dbraw/zinc/17/96/95/276179695.db2.gz FYXURWJCLNMXEB-MELADBBJSA-N 1 0 291.395 0.621 50 0 CCAARO CCO[C@H]1C[C@@](O)(CNC(=O)C[NH+](C)C)C1(C)C ZINC000191782746 276363982 /nfs/dbraw/zinc/36/39/82/276363982.db2.gz FXZODIFMZOOTHG-GXFFZTMASA-N 1 0 258.362 0.230 50 0 CCAARO CC[C@H]1CN(c2ncnc3c2c(C)nn3C)CC[NH2+]1 ZINC000072406837 276630025 /nfs/dbraw/zinc/63/00/25/276630025.db2.gz PZVKDIAXNYSKAE-JTQLQIEISA-N 1 0 260.345 0.860 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)c2ccc(C[NH3+])cc2)C1 ZINC000037815194 277045774 /nfs/dbraw/zinc/04/57/74/277045774.db2.gz NRVRJLZKJVBGKU-CQSZACIVSA-N 1 0 275.352 0.886 50 0 CCAARO C[N@@H+]1CCC[C@@H]1C(=O)N1CCCN(c2cccnn2)CC1 ZINC000071871677 277055627 /nfs/dbraw/zinc/05/56/27/277055627.db2.gz CZBBHKYGODLKSG-CYBMUJFWSA-N 1 0 289.383 0.610 50 0 CCAARO COC(=O)N1CCC[C@H]([NH2+][C@H]2C[C@@H](C)N(C)C2)C1 ZINC000110686983 277071978 /nfs/dbraw/zinc/07/19/78/277071978.db2.gz VFHVTTPVQKWQLX-WOPDTQHZSA-N 1 0 255.362 0.899 50 0 CCAARO COC(=O)[C@@]12CCC[C@H]1C[N@H+](CC(=O)NC1CC1)C2 ZINC000097082987 277114957 /nfs/dbraw/zinc/11/49/57/277114957.db2.gz OJARMSNEUAHLQN-IINYFYTJSA-N 1 0 266.341 0.540 50 0 CCAARO CC(C)(CNC(=O)CO)[N@@H+]1CCc2ccccc2C1 ZINC000095451469 277300107 /nfs/dbraw/zinc/30/01/07/277300107.db2.gz PGYJHJNIORSHTM-UHFFFAOYSA-N 1 0 262.353 0.932 50 0 CCAARO COc1ncc(C(=O)N2CCCC[C@H]2[C@H](C)[NH3+])cn1 ZINC000408525456 278087358 /nfs/dbraw/zinc/08/73/58/278087358.db2.gz NJWDJHNTPHFQKB-ONGXEEELSA-N 1 0 264.329 0.827 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)N1CCOC2(CCC2)C1 ZINC000158138490 278132317 /nfs/dbraw/zinc/13/23/17/278132317.db2.gz UAMAHFGIRRKGAH-JTQLQIEISA-N 1 0 258.387 0.848 50 0 CCAARO C[C@@H]1CCCN(C(=O)Cc2cnn(C)c2)[C@H]1C[NH3+] ZINC000156616760 278475471 /nfs/dbraw/zinc/47/54/71/278475471.db2.gz PHPBHIHDZKUSKR-PWSUYJOCSA-N 1 0 250.346 0.548 50 0 CCAARO Cc1cnc(C(=O)N2CCO[C@@H]3CC[N@@H+](C)C[C@H]32)cn1 ZINC000332212555 279008323 /nfs/dbraw/zinc/00/83/23/279008323.db2.gz JJVCGAYKDYCVRD-CHWSQXEVSA-N 1 0 276.340 0.330 50 0 CCAARO C[C@H]1C[C@H](C)C[NH+](Cc2cc(=O)n(C)c(=O)n2C)C1 ZINC000009881877 279987677 /nfs/dbraw/zinc/98/76/77/279987677.db2.gz SGARLIAPKXGNBI-QWRGUYRKSA-N 1 0 265.357 0.562 50 0 CCAARO Cc1cnn([C@H](C)[C@H](C)[NH2+][C@@H](C)C(=O)N2CCOCC2)c1 ZINC000069489290 281699563 /nfs/dbraw/zinc/69/95/63/281699563.db2.gz DMWLJFGBDHAPBA-MELADBBJSA-N 1 0 294.399 0.978 50 0 CCAARO C[NH+](C)CC(=O)N[C@H](CC(N)=O)C1CCCCC1 ZINC000097165040 289077314 /nfs/dbraw/zinc/07/73/14/289077314.db2.gz PSPMBCDINGPOAH-LLVKDONJSA-N 1 0 255.362 0.489 50 0 CCAARO C[C@H](NC(=O)NCCC[NH+]1CCCC1)c1nncn1C ZINC000065443765 289864848 /nfs/dbraw/zinc/86/48/48/289864848.db2.gz DGRKLGBWQDFKIT-NSHDSACASA-N 1 0 280.376 0.661 50 0 CCAARO Cc1cnn([C@@H](C)[C@@H](C)[NH2+]CCCNS(C)(=O)=O)c1 ZINC000071882190 293004294 /nfs/dbraw/zinc/00/42/94/293004294.db2.gz ZUBKQTSSDCZYOG-NEPJUHHUSA-N 1 0 288.417 0.670 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC[C@@H]1[C@H](C)[NH3+] ZINC000227030407 293103951 /nfs/dbraw/zinc/10/39/51/293103951.db2.gz RVFDATHDVBZPCE-GZMMTYOYSA-N 1 0 286.401 0.917 50 0 CCAARO Cn1cc(S(=O)(=O)N[C@@H]2CCC[C@H]2C[NH3+])nc1Cl ZINC000170684825 294271251 /nfs/dbraw/zinc/27/12/51/294271251.db2.gz KKHORIGWHQUWRL-JGVFFNPUSA-N 1 0 292.792 0.479 50 0 CCAARO Cn1ccnc1C[C@H]1CCCN(C(=O)[C@H]2CCC[NH2+]2)C1 ZINC000237889692 294411331 /nfs/dbraw/zinc/41/13/31/294411331.db2.gz ICLNZPMVDAVJDJ-CHWSQXEVSA-N 1 0 276.384 0.953 50 0 CCAARO [NH3+]C1(C(=O)N2CCC[C@H](N3CCCC3=O)C2)CCC1 ZINC000335410292 295201015 /nfs/dbraw/zinc/20/10/15/295201015.db2.gz OMFJLPFQPZGRDB-NSHDSACASA-N 1 0 265.357 0.481 50 0 CCAARO Cc1c[nH]c(C(=O)N[C@@H]2CCOC[C@H]2OCC[NH+](C)C)n1 ZINC000223542416 301024100 /nfs/dbraw/zinc/02/41/00/301024100.db2.gz QZYSMKXOSYOZPL-VXGBXAGGSA-N 1 0 296.371 0.184 50 0 CCAARO Cc1nn(C)c(C)c1NC(=O)[C@@H](C)[NH2+]CCn1cccn1 ZINC000069928911 302744943 /nfs/dbraw/zinc/74/49/43/302744943.db2.gz JLWFOPXVRYFSQF-LLVKDONJSA-N 1 0 290.371 0.850 50 0 CCAARO NC(=O)NC(=O)CC[NH+](C[C@@H]1CCCO1)C[C@@H]1CCCO1 ZINC000052850234 303267721 /nfs/dbraw/zinc/26/77/21/303267721.db2.gz RDGBHVYQSZMCQF-RYUDHWBXSA-N 1 0 299.371 0.231 50 0 CCAARO [NH3+]CCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-] ZINC000002522657 303376201 /nfs/dbraw/zinc/37/62/01/303376201.db2.gz QCZYYEFXOBKCNQ-STQMWFEESA-N 1 0 293.367 0.255 50 0 endogenous,in-man CCAARO Cc1ccc(C(N)=O)c(NCC[NH+]2CCC(CO)CC2)n1 ZINC000534577411 328310315 /nfs/dbraw/zinc/31/03/15/328310315.db2.gz YTOOBJNZGHNARN-UHFFFAOYSA-N 1 0 292.383 0.605 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc(SCCO)cc1 ZINC000534584161 328311210 /nfs/dbraw/zinc/31/12/10/328311210.db2.gz NDRGMUJPGWPWBW-STQMWFEESA-N 1 0 296.392 0.488 50 0 CCAARO Cc1cc(=O)c(C(=O)N(C)C[C@H]2CCC[NH2+]C2)cn1C ZINC000534582618 328312515 /nfs/dbraw/zinc/31/25/15/328312515.db2.gz SPOBCVCONFHVHF-LBPRGKRZSA-N 1 0 277.368 0.765 50 0 CCAARO CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CCCN1CCCCC1=O ZINC000534632422 328332139 /nfs/dbraw/zinc/33/21/39/328332139.db2.gz RHZSZAZZQOXYES-STQMWFEESA-N 1 0 297.399 0.224 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)c2ccc(N(C)C)nc2)[C@@H](OC)C1 ZINC000534634159 328332863 /nfs/dbraw/zinc/33/28/63/328332863.db2.gz BKSTZJFZJRWXAC-STQMWFEESA-N 1 0 292.383 0.597 50 0 CCAARO CN(C[C@@H]1COCCO1)C(=O)CC1CC[NH2+]CC1 ZINC000534637804 328334582 /nfs/dbraw/zinc/33/45/82/328334582.db2.gz NKMMWFDQZJMOJN-GFCCVEGCSA-N 1 0 256.346 0.250 50 0 CCAARO CCOCCC(=O)NCC[NH+]1CCC(CO)CC1 ZINC000534637784 328334636 /nfs/dbraw/zinc/33/46/36/328334636.db2.gz BLYANJIYQDZSHX-UHFFFAOYSA-N 1 0 258.362 0.234 50 0 CCAARO C[C@@H](CCNC(=O)c1cncc(O)c1)[NH+]1CCN(C)CC1 ZINC000534651085 328337069 /nfs/dbraw/zinc/33/70/69/328337069.db2.gz DKFYJJDJKFTSOU-LBPRGKRZSA-N 1 0 292.383 0.543 50 0 CCAARO Cn1nc2cccc(S(=O)(=O)N3CCC([NH3+])CC3)c2n1 ZINC000534654278 328338868 /nfs/dbraw/zinc/33/88/68/328338868.db2.gz HMBMJIYZYHXZIN-UHFFFAOYSA-N 1 0 295.368 0.080 50 0 CCAARO COCc1nc(CN2C[C@H]3CC[C@@H](C2)[NH2+]C3)no1 ZINC000534667791 328346023 /nfs/dbraw/zinc/34/60/23/328346023.db2.gz LNLZEZHPHOAESH-UWVGGRQHSA-N 1 0 252.318 0.400 50 0 CCAARO CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cnc2ccnn2c1C ZINC000534663430 328351080 /nfs/dbraw/zinc/35/10/80/328351080.db2.gz BRCMEPOPFNJHLP-RYUDHWBXSA-N 1 0 289.339 0.097 50 0 CCAARO CCOC(=O)CNC(=O)N1CC[NH+](CC(C)C)CC1 ZINC000013328921 326839543 /nfs/dbraw/zinc/83/95/43/326839543.db2.gz MTOKYGDEXKWWLC-UHFFFAOYSA-N 1 0 271.361 0.533 50 0 CCAARO Cc1ccc(NCCCNC(=O)N2CC[NH2+][C@H](C)C2)nc1 ZINC000417072236 545093785 /nfs/dbraw/zinc/09/37/85/545093785.db2.gz XAYSQMOILQWYHX-CYBMUJFWSA-N 1 0 291.399 1.195 50 0 CCAARO CCN1CCC[C@@H]1C[NH2+]C[C@@H](O)COC[C@H]1CCCO1 ZINC000245228446 521639352 /nfs/dbraw/zinc/63/93/52/521639352.db2.gz YRDKALRBQVJZKD-RBSFLKMASA-N 1 0 286.416 0.617 50 0 CCAARO CCc1cnc(N)nc1N(C)CC1CC[NH+](CCO)CC1 ZINC000095353789 522042938 /nfs/dbraw/zinc/04/29/38/522042938.db2.gz YJEWQKAOAZMMKG-UHFFFAOYSA-N 1 0 293.415 0.762 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@H]3CCC[C@@H]3[NH3+])CC2)on1 ZINC000085367537 524694196 /nfs/dbraw/zinc/69/41/96/524694196.db2.gz XKDLAZYJQAHGLI-KBPBESRZSA-N 1 0 292.383 0.755 50 0 CCAARO CSC[C@@H](C)[NH2+]CCN1CCN(c2ncccn2)CC1 ZINC000670434595 545234640 /nfs/dbraw/zinc/23/46/40/545234640.db2.gz PPNITQQXMRMQDD-CYBMUJFWSA-N 1 0 295.456 0.940 50 0 CCAARO O=C(NCc1ccccc1-n1ccnc1)[C@@H]1CC[NH2+]1 ZINC000670444277 545235386 /nfs/dbraw/zinc/23/53/86/545235386.db2.gz KRIMDJAQVJMADX-LBPRGKRZSA-N 1 0 256.309 0.850 50 0 CCAARO C[NH+](C)C[C@H]1COCCN(C(=O)c2cscn2)C1 ZINC000670451057 545235978 /nfs/dbraw/zinc/23/59/78/545235978.db2.gz CIOCYPHZIBFXEP-SNVBAGLBSA-N 1 0 269.370 0.793 50 0 CCAARO CC[C@H](C)NC(=O)C1CC[NH+](CCn2cnnc2)CC1 ZINC000670454143 545236134 /nfs/dbraw/zinc/23/61/34/545236134.db2.gz XTYYYSXJRQYMMT-LBPRGKRZSA-N 1 0 279.388 0.905 50 0 CCAARO CC[N@@H+]1CCCC[C@H]1C(=O)NCc1nc(COC)no1 ZINC000670457644 545236478 /nfs/dbraw/zinc/23/64/78/545236478.db2.gz GQOCPLVCGGTQBP-JTQLQIEISA-N 1 0 282.344 0.707 50 0 CCAARO C[NH+](C)C[C@H]1COCCN(C(=O)C2CCOCC2)C1 ZINC000670462322 545236738 /nfs/dbraw/zinc/23/67/38/545236738.db2.gz GFRWVSLCCURCIU-GFCCVEGCSA-N 1 0 270.373 0.450 50 0 CCAARO CNC(=O)C[C@H]1CC[N@H+](Cc2cnc(N)s2)C1 ZINC000670466072 545236889 /nfs/dbraw/zinc/23/68/89/545236889.db2.gz PFSZMVFNARMEQX-MRVPVSSYSA-N 1 0 254.359 0.683 50 0 CCAARO COC[C@@H](C)NC(=O)C1CC[NH+](CCn2cnnc2)CC1 ZINC000670468376 545237129 /nfs/dbraw/zinc/23/71/29/545237129.db2.gz VWLLKCQSBWBAST-GFCCVEGCSA-N 1 0 295.387 0.141 50 0 CCAARO Cc1n[nH]c(C)c1CNC(=O)CN(C)C1CC[NH2+]CC1 ZINC000670471693 545237278 /nfs/dbraw/zinc/23/72/78/545237278.db2.gz QFYWFHQERVXUST-UHFFFAOYSA-N 1 0 279.388 0.327 50 0 CCAARO CCOCCNC(=O)Cn1ccc([C@@H]2CCC[NH2+]C2)n1 ZINC000426711288 528768655 /nfs/dbraw/zinc/76/86/55/528768655.db2.gz JXZRITXSJHQHKQ-GFCCVEGCSA-N 1 0 280.372 0.503 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+][C@H]1COC[C@H]1Oc1cn[nH]c1 ZINC000685940836 545871255 /nfs/dbraw/zinc/87/12/55/545871255.db2.gz JMVWYVJEHBXSTK-KGYLQXTDSA-N 1 0 277.328 0.431 50 0 CCAARO Cc1nccn1CC[NH+](C)CCc1c[nH]c(=O)n(C)c1=O ZINC000253536085 566832854 /nfs/dbraw/zinc/83/28/54/566832854.db2.gz HKTIMDGCKTZPLY-UHFFFAOYSA-N 1 0 291.355 0.165 50 0 CCAARO CC(C)CC(=O)Nc1ccc(NC(=O)[C@@H]([NH3+])CO)cc1 ZINC000952980655 614020127 /nfs/dbraw/zinc/02/01/27/614020127.db2.gz XMSRSALSLZMPDM-LBPRGKRZSA-N 1 0 279.340 0.929 50 0 CCAARO CC[C@@H](O)CN1CCN(C(=O)C2([NH3+])CCCCC2)CC1 ZINC000888096127 615540577 /nfs/dbraw/zinc/54/05/77/615540577.db2.gz LMAAFFXOMACIJI-CYBMUJFWSA-N 1 0 283.416 0.563 50 0 CCAARO O=C(NC1CC[NH+](C[C@@H]2CCOC2)CC1)c1ccon1 ZINC000136903658 625424391 /nfs/dbraw/zinc/42/43/91/625424391.db2.gz YWKQYDFOQDTHIG-NSHDSACASA-N 1 0 279.340 0.905 50 0 CCAARO O=C(NC1CC[NH+](C[C@H]2CCOC2)CC1)c1ccon1 ZINC000136903701 625425020 /nfs/dbraw/zinc/42/50/20/625425020.db2.gz YWKQYDFOQDTHIG-LLVKDONJSA-N 1 0 279.340 0.905 50 0 CCAARO Cc1nn(C)cc1C(=O)N[C@H]1CC[C@H]1[NH2+]C(C)C ZINC000072425179 622814846 /nfs/dbraw/zinc/81/48/46/622814846.db2.gz RAHAJUZPQLGPJV-NEPJUHHUSA-N 1 0 250.346 0.987 50 0 CCAARO C[NH+]1CCN([C@H]2CCN(C(=O)Cc3cccnc3)C2)CC1 ZINC000299796414 625665413 /nfs/dbraw/zinc/66/54/13/625665413.db2.gz OCXRECGFRHOGTE-HNNXBMFYSA-N 1 0 288.395 0.472 50 0 CCAARO [NH3+]C[C@H](O)CNC(=O)/C=C/c1c(F)cccc1F ZINC000888096576 631290141 /nfs/dbraw/zinc/29/01/41/631290141.db2.gz KKTHQWGVWUANEZ-ZJELKQJVSA-N 1 0 256.252 0.414 50 0 CCAARO [NH3+][C@H](c1cccc(OC(F)(F)F)c1)C1(O)CNC1 ZINC000958528349 631404988 /nfs/dbraw/zinc/40/49/88/631404988.db2.gz QDKUYPIWVYHDRE-SECBINFHSA-N 1 0 262.231 0.919 50 0 CCAARO O[C@@H](CN1CCOCC1)C[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000195512789 649601828 /nfs/dbraw/zinc/60/18/28/649601828.db2.gz BIUNLOZCDUWLEG-CQSZACIVSA-N 1 0 294.399 0.282 50 0 CCAARO Cc1ccoc1C(=O)NCC1CC[NH+]([C@@H](C)C(N)=O)CC1 ZINC000952968905 649612928 /nfs/dbraw/zinc/61/29/28/649612928.db2.gz GZQTVFGHRYLVIV-NSHDSACASA-N 1 0 293.367 0.904 50 0 CCAARO C[C@H](Cn1cccn1)C(=O)N[C@H]1CC[C@@H]([NH3+])CC1 ZINC000952977045 649614081 /nfs/dbraw/zinc/61/40/81/649614081.db2.gz OOMRJXICHCGQAH-UTUOFQBUSA-N 1 0 250.346 0.905 50 0 CCAARO Cc1nn(CCO)cc1CN(C)C[C@]1(C)CC[N@H+](C)C1 ZINC000952983872 649614654 /nfs/dbraw/zinc/61/46/54/649614654.db2.gz YGECQTNXZSAVQY-OAHLLOKOSA-N 1 0 280.416 0.957 50 0 CCAARO C[C@H](C(=O)NCCc1ncc[nH]1)[NH+]1CCCCC1 ZINC000426423293 812796630 /nfs/dbraw/zinc/79/66/30/812796630.db2.gz FBOKLBKOJBZREN-LLVKDONJSA-N 1 0 250.346 0.943 50 0 CCAARO Cc1cc(=O)c(C(=O)NC[C@H]2CCC[NH2+]C2)cn1C ZINC000534669167 819746998 /nfs/dbraw/zinc/74/69/98/819746998.db2.gz YLTCENNGTPCRQK-NSHDSACASA-N 1 0 263.341 0.423 50 0 CCAARO C[C@@H](C[NH+]1CCCCC1)c1nnc(CC(N)=O)[nH]1 ZINC000822182800 821475672 /nfs/dbraw/zinc/47/56/72/821475672.db2.gz YJACJAXCNGQZQP-VIFPVBQESA-N 1 0 251.334 0.422 50 0 CCAARO CCC(=O)N1CCC(C(=O)N2CCC[N@H+](C)CC2)CC1 ZINC000822529705 821487251 /nfs/dbraw/zinc/48/72/51/821487251.db2.gz PUBHZYDTBMYUDV-UHFFFAOYSA-N 1 0 281.400 0.799 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)[C@H](C)N1CCCC1=O ZINC000827635954 821685958 /nfs/dbraw/zinc/68/59/58/821685958.db2.gz SBMVRGXTMDWKJJ-LBPRGKRZSA-N 1 0 290.367 0.351 50 0 CCAARO NC(=O)[C@@H]1CC=CC[C@H]1NC(=O)CC[NH+]1CCCCC1 ZINC000828034674 821723606 /nfs/dbraw/zinc/72/36/06/821723606.db2.gz NKFBELQHRYQWGX-CHWSQXEVSA-N 1 0 279.384 0.799 50 0 CCAARO Cc1ccc(C(=O)NCCC[N@@H+]2CCC[C@@H](O)C2)c(=O)[nH]1 ZINC000828627460 821791161 /nfs/dbraw/zinc/79/11/61/821791161.db2.gz YJAKGJYKSBJKIS-GFCCVEGCSA-N 1 0 293.367 0.672 50 0 CCAARO NC(=O)c1ccc(NCC[N@@H+]2CCC[C@H](CO)C2)nc1 ZINC000828711137 821813260 /nfs/dbraw/zinc/81/32/60/821813260.db2.gz JAPCRUHWGUJVBL-NSHDSACASA-N 1 0 278.356 0.297 50 0 CCAARO Cn1c(CO)nnc1C1CC[NH+]([C@H]2CCOC2)CC1 ZINC000828839043 821836195 /nfs/dbraw/zinc/83/61/95/821836195.db2.gz ASVGGFBSPHUTTI-NSHDSACASA-N 1 0 266.345 0.276 50 0 CCAARO O=C(NCc1ccc2nsnc2c1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000828901690 821846351 /nfs/dbraw/zinc/84/63/51/821846351.db2.gz UOMONIIINHFABE-KCJUWKMLSA-N 1 0 278.337 0.030 50 0 CCAARO Cn1nccc1S(=O)(=O)N[C@H]1C[C@@H]([NH+](C)C)C1(C)C ZINC000585139408 839621243 /nfs/dbraw/zinc/62/12/43/839621243.db2.gz WDTLOODFAKFBRK-VHSXEESVSA-N 1 0 286.401 0.427 50 0 CCAARO Cn1ccnc(O[C@@H]2Cc3ccccc3[C@@H]2[NH3+])c1=O ZINC000585652729 840933340 /nfs/dbraw/zinc/93/33/40/840933340.db2.gz ULHJITFBERUWIO-NEPJUHHUSA-N 1 0 257.293 0.784 50 0 CCAARO C[C@H](CCN(C)S(=O)(=O)c1cn[nH]c1)[NH+]1CCCC1 ZINC000952860114 841571039 /nfs/dbraw/zinc/57/10/39/841571039.db2.gz FBXGBTVGIIJSPT-LLVKDONJSA-N 1 0 286.401 0.905 50 0 CCAARO C[N@@H+]1CCC[C@H]1C(=O)N1CCC2(CC1)CC(=O)NC(=O)C2 ZINC000952863040 841571626 /nfs/dbraw/zinc/57/16/26/841571626.db2.gz APOODNSKDUVDJP-NSHDSACASA-N 1 0 293.367 0.126 50 0 CCAARO CC(C)[C@@H]1C=CCN1C(=O)[C@@H]1CCC[N@H+](CC(N)=O)C1 ZINC000952869478 841573830 /nfs/dbraw/zinc/57/38/30/841573830.db2.gz LJSJMRORFIPRHS-OLZOCXBDSA-N 1 0 279.384 0.607 50 0 CCAARO O=C(c1ccccc1[C@@H]1CC[NH2+]C1)N1CCNC(=O)CC1 ZINC000072172814 854030112 /nfs/dbraw/zinc/03/01/12/854030112.db2.gz AEIVKGKYHYLBDE-GFCCVEGCSA-N 1 0 287.363 0.726 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1ccc(-n2cncn2)c(F)c1 ZINC000124329789 187132543 /nfs/dbraw/zinc/13/25/43/187132543.db2.gz WPUHWKVHEDGQIZ-SNVBAGLBSA-N 1 0 289.314 0.840 50 0 CCAARO CCOCC(=O)NCc1cc2n(n1)CCC[NH2+]C2 ZINC000082109682 177921883 /nfs/dbraw/zinc/92/18/83/177921883.db2.gz XAHRJVRHKPNTNF-UHFFFAOYSA-N 1 0 252.318 0.029 50 0 CCAARO CCC[N@@H+]1CC[C@@H](CNc2cncc(C(N)=O)n2)C1 ZINC000092621909 349501104 /nfs/dbraw/zinc/50/11/04/349501104.db2.gz IZRWFMHNVCGEBG-JTQLQIEISA-N 1 0 263.345 0.719 50 0 CCAARO O=C(NCc1cccc2cccnc21)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000127662651 187324518 /nfs/dbraw/zinc/32/45/18/187324518.db2.gz SOJJTSPJXJJTFX-CHWSQXEVSA-N 1 0 271.320 0.574 50 0 CCAARO CC(C)(C)[C@@H](O)C[NH+]1CCN(CCCCO)CC1 ZINC000095950594 185039004 /nfs/dbraw/zinc/03/90/04/185039004.db2.gz SHBMENSYKBYIHD-ZDUSSCGKSA-N 1 0 258.406 0.784 50 0 CCAARO C[NH+](C)CCn1nnnc1S[C@@H]1CCCC[C@@H]1O ZINC000093903848 349557304 /nfs/dbraw/zinc/55/73/04/349557304.db2.gz NBSULBCVOPYHAA-VHSXEESVSA-N 1 0 271.390 0.630 50 0 CCAARO CCc1noc([C@@H]2CC(=O)N(CC[NH+](C)C)C2)n1 ZINC000095354046 349601894 /nfs/dbraw/zinc/60/18/94/349601894.db2.gz IOUQYTYESOWFNW-SECBINFHSA-N 1 0 252.318 0.510 50 0 CCAARO O=S1(=O)C[C@@H]([NH2+]CC2CC2)[C@H](N2CCCCC2)C1 ZINC000095397272 349607121 /nfs/dbraw/zinc/60/71/21/349607121.db2.gz SNEMRHZCEQAYGH-CHWSQXEVSA-N 1 0 272.414 0.638 50 0 CCAARO C[C@H](C(=O)NCC(=O)Nc1cn[nH]c1)[NH+]1CCCCCC1 ZINC000095404158 349608134 /nfs/dbraw/zinc/60/81/34/349608134.db2.gz WTLGHFQLYUQOPI-LLVKDONJSA-N 1 0 293.371 0.729 50 0 CCAARO CCO[C@@H]1C[C@@H](O)C12CC[NH+](CC(=O)N1CCCC1)CC2 ZINC000095401045 349608465 /nfs/dbraw/zinc/60/84/65/349608465.db2.gz XTUFVNGNBUDOPI-ZIAGYGMSSA-N 1 0 296.411 0.861 50 0 CCAARO COC(=O)[C@@H](O)C1CC[NH+](CCc2ccncc2)CC1 ZINC000095432422 349610742 /nfs/dbraw/zinc/61/07/42/349610742.db2.gz KTYHQCXTLWHYGB-AWEZNQCLSA-N 1 0 278.352 0.870 50 0 CCAARO COc1cccc(Cn2ncnc2C[C@@H]2COCC[NH2+]2)c1 ZINC000095377013 349604895 /nfs/dbraw/zinc/60/48/95/349604895.db2.gz KRBUVJGVIUUFQZ-CYBMUJFWSA-N 1 0 288.351 0.866 50 0 CCAARO COc1ccc2c(c1)OC[C@@H](CNC(=O)C[NH+](C)C)C2 ZINC000095499979 349614618 /nfs/dbraw/zinc/61/46/18/349614618.db2.gz PVRRWVSRGVKFDX-LLVKDONJSA-N 1 0 278.352 0.924 50 0 CCAARO CCS(=O)(=O)CCN1CCN(c2cc[nH+]cc2)CC1 ZINC000096473699 349618804 /nfs/dbraw/zinc/61/88/04/349618804.db2.gz ZITWXNWXIONDDX-UHFFFAOYSA-N 1 0 283.397 0.638 50 0 CCAARO CCCC[C@H](C[NH3+])NS(=O)(=O)N1CCCCC1 ZINC000130462563 282953930 /nfs/dbraw/zinc/95/39/30/282953930.db2.gz CSYWXPDDWOSBFW-LLVKDONJSA-N 1 0 263.407 0.824 50 0 CCAARO CC(C)([NH3+])C(=O)N1CCN(C(=O)CC(F)(F)F)CC1 ZINC000097228789 349635470 /nfs/dbraw/zinc/63/54/70/349635470.db2.gz XHGCFGLPZVNFHU-UHFFFAOYSA-N 1 0 281.278 0.347 50 0 CCAARO CC(C)[N@@H+]1CCO[C@@H](CC(=O)NCc2ccon2)C1 ZINC000097547438 349643383 /nfs/dbraw/zinc/64/33/83/349643383.db2.gz NVIHVCLURQZJBM-LBPRGKRZSA-N 1 0 267.329 0.790 50 0 CCAARO COC(=O)c1ccc(CN2CC[N@H+](C)[C@H](CCO)C2)cc1 ZINC000104328282 349714652 /nfs/dbraw/zinc/71/46/52/349714652.db2.gz LXSBCRVLWWPZGJ-OAHLLOKOSA-N 1 0 292.379 0.972 50 0 CCAARO CN1C(=O)N[C@](C)([C@H]2CCC[N@H+](C[C@H]3CCOC3)C2)C1=O ZINC000107059251 349735889 /nfs/dbraw/zinc/73/58/89/349735889.db2.gz JSSKWEWUYMVJIB-TYNCELHUSA-N 1 0 295.383 0.675 50 0 CCAARO CC[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)Cc2ccon2)C1 ZINC000107058975 349736030 /nfs/dbraw/zinc/73/60/30/349736030.db2.gz RHZCUVRRSMBDSU-KOLCDFICSA-N 1 0 273.358 0.434 50 0 CCAARO CCc1cnc(CN(C)[C@H]2CC[N@H+](C[C@@H](O)COC)C2)o1 ZINC000107142837 349736143 /nfs/dbraw/zinc/73/61/43/349736143.db2.gz RIWOUXFCETYLNJ-QWHCGFSZSA-N 1 0 297.399 0.750 50 0 CCAARO CC[C@H](C(=O)N(C)Cc1cnc(N(C)C)nc1)[NH+](C)C ZINC000096500317 529590507 /nfs/dbraw/zinc/59/05/07/529590507.db2.gz VODPGHPTMKBFOO-GFCCVEGCSA-N 1 0 279.388 0.841 50 0 CCAARO C[NH2+]C[C@H]1CCCN(Cc2nccn2CCOC)C1 ZINC000097743190 530001660 /nfs/dbraw/zinc/00/16/60/530001660.db2.gz RIKMMRSUWXRSGK-CYBMUJFWSA-N 1 0 266.389 0.961 50 0 CCAARO C[C@@H]1C[C@H](C)CC[N@H+](Cc2nc(N)nc(N)n2)C1 ZINC000127276194 187293922 /nfs/dbraw/zinc/29/39/22/187293922.db2.gz QNEQIMMOVHRQSR-RKDXNWHRSA-N 1 0 250.350 0.904 50 0 CCAARO [NH3+]CCNS(=O)(=O)c1cnn(Cc2ccccc2)c1 ZINC000097229252 185567402 /nfs/dbraw/zinc/56/74/02/185567402.db2.gz FZIOHDMOPFOUHL-UHFFFAOYSA-N 1 0 280.353 0.168 50 0 CCAARO Fc1ccc(-n2nnc3c2ncnc3N2CC[NH2+]CC2)cc1 ZINC000011920067 282972771 /nfs/dbraw/zinc/97/27/71/282972771.db2.gz ASOGYLOWVPKLOR-UHFFFAOYSA-N 1 0 299.313 0.759 50 0 CCAARO CCS(=O)(=O)N(C)Cc1nc(C2([NH3+])CCCC2)no1 ZINC000261902997 137025368 /nfs/dbraw/zinc/02/53/68/137025368.db2.gz YTRGNVUBJVPJRA-UHFFFAOYSA-N 1 0 288.373 0.579 50 0 CCAARO Cc1cc(N2CCN(C)CC2)nc(N2CCOCC2)[nH+]1 ZINC000000073496 347938246 /nfs/dbraw/zinc/93/82/46/347938246.db2.gz BMBIEKJDTGAZCY-UHFFFAOYSA-N 1 0 277.372 0.373 50 0 CCAARO COC(=O)c1ccccc1NC(=O)C(=O)NCC[NH+](C)C ZINC000002407608 347967432 /nfs/dbraw/zinc/96/74/32/347967432.db2.gz OQCZRFNMERZMSC-UHFFFAOYSA-N 1 0 293.323 0.090 50 0 CCAARO C[C@@H]1CCCC[N@@H+]1CC(=O)N1CCC(C(N)=O)CC1 ZINC000000520614 347948819 /nfs/dbraw/zinc/94/88/19/347948819.db2.gz SUMOHHJUUBHSKB-LLVKDONJSA-N 1 0 267.373 0.585 50 0 CCAARO COc1cc(C[NH2+]C[C@H]2CCCO2)ccc1OCC(N)=O ZINC000000576461 347950756 /nfs/dbraw/zinc/95/07/56/347950756.db2.gz YEIVQSLKHHTXFG-GFCCVEGCSA-N 1 0 294.351 0.828 50 0 CCAARO CNS(=O)(=O)c1ccc(N2CC[NH2+]CC2)cc1 ZINC000020397943 348078198 /nfs/dbraw/zinc/07/81/98/348078198.db2.gz PVSHWHPCBYJIBV-UHFFFAOYSA-N 1 0 255.343 0.004 50 0 CCAARO COc1ccc(CN2CC[NH2+]C[C@@H]2CCO)c(F)c1 ZINC000019368020 348060741 /nfs/dbraw/zinc/06/07/41/348060741.db2.gz PZOZDPRPIPIBPY-LBPRGKRZSA-N 1 0 268.332 0.991 50 0 CCAARO CCC12CN3CC(C[N@H+](C1)CC3)[C@H]2NC(=S)NC ZINC000022032094 348080913 /nfs/dbraw/zinc/08/09/13/348080913.db2.gz JESVEOCLHXHPKI-QWKFWESOSA-N 1 0 268.430 0.106 50 0 CCAARO OCC[NH+]1CCN(CCOc2ccc(F)cc2)CC1 ZINC000033359702 348145765 /nfs/dbraw/zinc/14/57/65/348145765.db2.gz PVJMIAKSWMUEOW-UHFFFAOYSA-N 1 0 268.332 0.814 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NS(=O)(=O)Cc1ccc(F)cc1 ZINC000036265199 348161966 /nfs/dbraw/zinc/16/19/66/348161966.db2.gz CKXAAPFBCLLCSR-RYUDHWBXSA-N 1 0 288.344 0.232 50 0 CCAARO COc1ccc([C@H](C)NC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1F ZINC000037032616 348182620 /nfs/dbraw/zinc/18/26/20/348182620.db2.gz QQKKFUSTCATNRR-PEXQALLHSA-N 1 0 282.315 0.734 50 0 CCAARO COCC[N@H+](C)CCCNC(=O)c1cc(C)no1 ZINC000041967235 348262892 /nfs/dbraw/zinc/26/28/92/348262892.db2.gz MPZHSLPJMDQRMP-UHFFFAOYSA-N 1 0 255.318 0.681 50 0 CCAARO COC(=O)c1cc(C(=O)N(C)CC[N@H+](C)C2CC2)cn1C ZINC000347070154 137318146 /nfs/dbraw/zinc/31/81/46/137318146.db2.gz NBUSXRNDSSOZRB-UHFFFAOYSA-N 1 0 293.367 0.978 50 0 CCAARO CCOC(=O)[C@H]1CCC[N@H+](C[C@H](O)Cn2cccn2)C1 ZINC000044974427 348331258 /nfs/dbraw/zinc/33/12/58/348331258.db2.gz WGBARWOESWCSHJ-STQMWFEESA-N 1 0 281.356 0.519 50 0 CCAARO C[C@@H](C(=O)NC(=O)NC1CCCC1)[N@@H+]1CCC[C@H](O)C1 ZINC000052635884 348512034 /nfs/dbraw/zinc/51/20/34/348512034.db2.gz MTTACAOBNOBNHV-JQWIXIFHSA-N 1 0 283.372 0.600 50 0 CCAARO COc1ccc(S(=O)(=O)NC[C@@H]2CCC[NH2+]2)cc1F ZINC000053254537 348523769 /nfs/dbraw/zinc/52/37/69/348523769.db2.gz IFMLMRLCWKIUBE-VIFPVBQESA-N 1 0 288.344 0.865 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)C[C@H](C)O1 ZINC000058157268 348621528 /nfs/dbraw/zinc/62/15/28/348621528.db2.gz XSWORXHGXMFHND-FRRDWIJNSA-N 1 0 297.399 0.032 50 0 CCAARO COC(=O)[C@@H]1C[C@@H]([NH+](C)C)CN1C(=O)c1cccnc1C ZINC000065394377 348712233 /nfs/dbraw/zinc/71/22/33/348712233.db2.gz ZVMIOWONVORDHE-YPMHNXCESA-N 1 0 291.351 0.708 50 0 CCAARO Cc1cccc(OCC[N@@H+](C)C[C@@H](O)CO)c1C ZINC000065387187 348712898 /nfs/dbraw/zinc/71/28/98/348712898.db2.gz XQDSKBCDYYTYRP-CYBMUJFWSA-N 1 0 253.342 0.967 50 0 CCAARO CC1CC[NH+](CCNC(=O)c2ccnn2C)CC1 ZINC000065403730 348713776 /nfs/dbraw/zinc/71/37/76/348713776.db2.gz GULQHIMXFNMPSL-UHFFFAOYSA-N 1 0 250.346 0.882 50 0 CCAARO C[C@@H]1CNC(=O)CC[N@@H+]1Cc1ccc2nonc2c1 ZINC000065405505 348714472 /nfs/dbraw/zinc/71/44/72/348714472.db2.gz HMSDQTVMUVDWDN-SECBINFHSA-N 1 0 260.297 0.933 50 0 CCAARO Cc1n[nH]c(C)c1CNC[C@@H](O)C[NH+]1CCCCC1 ZINC000065549594 348721086 /nfs/dbraw/zinc/72/10/86/348721086.db2.gz DRKWCLURIDBWFD-CYBMUJFWSA-N 1 0 266.389 0.963 50 0 CCAARO CCS(=O)(=O)N1CCC[C@H]1C[N@H+](C)CCOC ZINC000065626778 348724982 /nfs/dbraw/zinc/72/49/82/348724982.db2.gz UJUAKPHXPXAPHN-NSHDSACASA-N 1 0 264.391 0.379 50 0 CCAARO [NH3+]Cc1ccc(C(=O)N2CC[C@@H](N3CCOCC3)C2)cc1 ZINC000062975632 348674604 /nfs/dbraw/zinc/67/46/04/348674604.db2.gz HTIHTOLHRKLDRU-OAHLLOKOSA-N 1 0 289.379 0.692 50 0 CCAARO CC(C)[NH+]1CCC(C(=O)N[C@H]2C=CS(=O)(=O)C2)CC1 ZINC000065371471 348711433 /nfs/dbraw/zinc/71/14/33/348711433.db2.gz UJSXUUZJPUQURP-LBPRGKRZSA-N 1 0 286.397 0.534 50 0 CCAARO CCOC(=O)CCNC(=O)N1CC[C@@H]2CC[C@H](C1)[N@@H+]2C ZINC000067955837 348791233 /nfs/dbraw/zinc/79/12/33/348791233.db2.gz SPMQSCUUNVVBGR-NWDGAFQWSA-N 1 0 283.372 0.818 50 0 CCAARO C[N@H+](CCO)C[C@H](O)COCc1ccc2c(c1)OCO2 ZINC000068048407 348795737 /nfs/dbraw/zinc/79/57/37/348795737.db2.gz CYKZEPIZKIECDD-LBPRGKRZSA-N 1 0 283.324 0.217 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)Cn2cc(C)cn2)C1 ZINC000068477520 348811914 /nfs/dbraw/zinc/81/19/14/348811914.db2.gz VCVCMDISLSKKJW-ZDUSSCGKSA-N 1 0 280.372 0.276 50 0 CCAARO Cc1nn(CCO)c(C)c1C[NH2+][C@H](C)Cn1cccn1 ZINC000069372033 348842746 /nfs/dbraw/zinc/84/27/46/348842746.db2.gz PFOCZACVISZJPO-LLVKDONJSA-N 1 0 277.372 0.867 50 0 CCAARO CCOCCN1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000069561921 348852608 /nfs/dbraw/zinc/85/26/08/348852608.db2.gz RHOAEUCBWYRUND-UHFFFAOYSA-N 1 0 269.389 0.263 50 0 CCAARO Cc1nc(CN2CCC[C@H]([NH2+]Cc3nccn3C)C2)no1 ZINC000069588171 348853441 /nfs/dbraw/zinc/85/34/41/348853441.db2.gz YNZPTOGBQPWVET-LBPRGKRZSA-N 1 0 290.371 0.866 50 0 CCAARO CN1CCO[C@@H](C[NH2+]CC(=O)NCCc2cccs2)C1 ZINC000069669548 348857387 /nfs/dbraw/zinc/85/73/87/348857387.db2.gz XBXKANZKUPKHQI-LBPRGKRZSA-N 1 0 297.424 0.327 50 0 CCAARO COCCCC(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069778336 348860342 /nfs/dbraw/zinc/86/03/42/348860342.db2.gz IMPVNHXEFIYGCR-ZDUSSCGKSA-N 1 0 286.416 0.964 50 0 CCAARO Cc1csc(NC(=O)C[NH2+][C@H]2CCc3ncnn3C2)n1 ZINC000069872062 348864007 /nfs/dbraw/zinc/86/40/07/348864007.db2.gz FJMNVOLLQQUOKG-VIFPVBQESA-N 1 0 292.368 0.586 50 0 CCAARO CN(Cc1ccco1)C(=O)C[NH2+][C@@H]1CCc2ncnn2C1 ZINC000069879477 348865286 /nfs/dbraw/zinc/86/52/86/348865286.db2.gz CSULGTUCFYRKPJ-LLVKDONJSA-N 1 0 289.339 0.434 50 0 CCAARO CC(C)(C)[C@@H](O)C[NH+]1CCN(C(=O)Cn2cccn2)CC1 ZINC000069950761 348867736 /nfs/dbraw/zinc/86/77/36/348867736.db2.gz XSQYLVPVZKBJAC-ZDUSSCGKSA-N 1 0 294.399 0.434 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)[C@@H]1C[NH3+] ZINC000070177431 348876758 /nfs/dbraw/zinc/87/67/58/348876758.db2.gz IUKQBMWWIDSNML-MWLCHTKSSA-N 1 0 272.374 0.168 50 0 CCAARO C[C@H]([NH3+])[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)C1 ZINC000070415081 348885481 /nfs/dbraw/zinc/88/54/81/348885481.db2.gz BPNJWUJBELVABY-IUCAKERBSA-N 1 0 258.347 0.158 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)[C@@H]2COc3ccccc32)CCO1 ZINC000070389436 348885901 /nfs/dbraw/zinc/88/59/01/348885901.db2.gz AKHMRRZHDUYLRO-ZYHUDNBSSA-N 1 0 262.309 0.349 50 0 CCAARO Cc1cc(C[C@H](C)Nc2nc(N)nc3c2CC[NH2+]C3)n[nH]1 ZINC000071315470 348908249 /nfs/dbraw/zinc/90/82/49/348908249.db2.gz KVEBGYSTZALLMN-QMMMGPOBSA-N 1 0 287.371 0.779 50 0 CCAARO CN(CC[NH2+]Cc1cnc(N2CCOCC2)nc1)C1CC1 ZINC000071857570 348911791 /nfs/dbraw/zinc/91/17/91/348911791.db2.gz IKGUXABTPUDUDG-UHFFFAOYSA-N 1 0 291.399 0.497 50 0 CCAARO C[NH+](C)CC(C)(C)CNC(=O)N[C@@H]1CCS(=O)(=O)C1 ZINC000071920288 348913923 /nfs/dbraw/zinc/91/39/23/348913923.db2.gz JBUMIOPNHCJPSY-SNVBAGLBSA-N 1 0 291.417 0.061 50 0 CCAARO C[NH+](C)CCn1nnnc1SCC[C@@H]1CCOC1=O ZINC000075108770 349021670 /nfs/dbraw/zinc/02/16/70/349021670.db2.gz XAFXAKLIVQCSLZ-VIFPVBQESA-N 1 0 285.373 0.280 50 0 CCAARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)N(C)[C@@H](C)C2CC2)C1 ZINC000076058469 349066326 /nfs/dbraw/zinc/06/63/26/349066326.db2.gz TYWBKDYJKFBBMN-GMXVVIOVSA-N 1 0 289.445 0.891 50 0 CCAARO Cc1ncsc1CCN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000077459393 349111142 /nfs/dbraw/zinc/11/11/42/349111142.db2.gz TYSNFRWNFRAWPU-UHFFFAOYSA-N 1 0 294.380 0.668 50 0 CCAARO CCNC(=O)C[N@@H+]1CC[C@@H](Cc2cnn(C)c2)C1 ZINC000078988341 349162276 /nfs/dbraw/zinc/16/22/76/349162276.db2.gz KMUMAPQHTAHXDK-NSHDSACASA-N 1 0 250.346 0.421 50 0 CCAARO CC(=O)N1CCN(c2cc(N(C)C)[nH+]c(C)n2)CC1 ZINC000082230647 349292137 /nfs/dbraw/zinc/29/21/37/349292137.db2.gz IOOOCHQHCBRHHV-UHFFFAOYSA-N 1 0 263.345 0.520 50 0 CCAARO Cc1ccc(F)c(OCC(=O)N2CC[NH2+]CC2)c1 ZINC000084929547 349330087 /nfs/dbraw/zinc/33/00/87/349330087.db2.gz AWXRRQZWLYJLMI-UHFFFAOYSA-N 1 0 252.289 0.945 50 0 CCAARO CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC2(CC1)OCCO2 ZINC000085273786 349331669 /nfs/dbraw/zinc/33/16/69/349331669.db2.gz ZNMFUXBWIXLHPY-JTQLQIEISA-N 1 0 285.344 0.060 50 0 CCAARO CN(C[C@H]1C[N@H+](C[C@@H]2CCOC2)CCO1)c1cccnn1 ZINC000083859247 349311268 /nfs/dbraw/zinc/31/12/68/349311268.db2.gz LVUWHKZBLCJIBS-KBPBESRZSA-N 1 0 292.383 0.650 50 0 CCAARO CO[C@H](C)C(=O)NC[C@@H](O)C[NH+]1CCC(C)CC1 ZINC000084699874 349325428 /nfs/dbraw/zinc/32/54/28/349325428.db2.gz KFWWDFYMABQIGW-VXGBXAGGSA-N 1 0 258.362 0.230 50 0 CCAARO O=C(CN1CCSC1=O)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000089598181 349396192 /nfs/dbraw/zinc/39/61/92/349396192.db2.gz IGJJRSPVFQPSPH-SNVBAGLBSA-N 1 0 283.397 0.756 50 0 CCAARO Cn1nncc1C[NH2+]C[C@H](O)c1ccc(F)c(F)c1 ZINC000089741147 349403625 /nfs/dbraw/zinc/40/36/25/349403625.db2.gz YJPGZRZOIZDLEC-LBPRGKRZSA-N 1 0 268.267 0.917 50 0 CCAARO COCC[N@@H+]1CCN(Cc2cccc(C(N)=O)c2)C[C@@H]1C ZINC000089939241 349415148 /nfs/dbraw/zinc/41/51/48/349415148.db2.gz ODPMNGQBSIGYEA-ZDUSSCGKSA-N 1 0 291.395 0.938 50 0 CCAARO CCC[NH2+][C@@H]1CS(=O)(=O)C[C@@H]1N1CCCCC1 ZINC000089960210 349415836 /nfs/dbraw/zinc/41/58/36/349415836.db2.gz JWBUFKYKBYQELZ-NEPJUHHUSA-N 1 0 260.403 0.638 50 0 CCAARO CCOc1ccc(C(=O)N2C[C@H](CO)[C@H](C[NH+](C)C)C2)o1 ZINC000091320276 180133734 /nfs/dbraw/zinc/13/37/34/180133734.db2.gz UUOMIPPUTJCHHD-VXGBXAGGSA-N 1 0 296.367 0.920 50 0 CCAARO Cc1ccc([C@H]2CN(S(C)(=O)=O)C[C@@H]2[NH+](C)C)o1 ZINC000091486403 180167405 /nfs/dbraw/zinc/16/74/05/180167405.db2.gz POTDVOLSOIODQM-QWRGUYRKSA-N 1 0 272.370 0.877 50 0 CCAARO CSCC(=O)N1CCC2(CC1)[C@H](O)C[C@@H]2OCC[NH3+] ZINC000091492930 180170676 /nfs/dbraw/zinc/17/06/76/180170676.db2.gz OWKYMDSAIXLDQJ-MNOVXSKESA-N 1 0 288.413 0.067 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@@H]2CCC[NH2+][C@H]2C)cn1C ZINC000091496862 180172579 /nfs/dbraw/zinc/17/25/79/180172579.db2.gz IJKAQMYCTVIHIH-WCBMZHEXSA-N 1 0 272.374 0.147 50 0 CCAARO C[NH+](C)C[C@@H]1CN(C(=O)c2ccc(CO)cc2)C[C@@H]1CO ZINC000091587302 180200341 /nfs/dbraw/zinc/20/03/41/180200341.db2.gz NRUKRIZDIJABRA-HUUCEWRRSA-N 1 0 292.379 0.421 50 0 CCAARO CCn1ccnc1[C@H]1CCC[N@H+](CCC(N)=O)C1 ZINC000091551444 180189920 /nfs/dbraw/zinc/18/99/20/180189920.db2.gz BPTYJPHVQSHPFO-NSHDSACASA-N 1 0 250.346 0.958 50 0 CCAARO COCC[N@@H+]1CC[C@H](c2nc(-c3cccnn3)no2)C1 ZINC000091636325 180211666 /nfs/dbraw/zinc/21/16/66/180211666.db2.gz TVGHMZULDULOIR-JTQLQIEISA-N 1 0 275.312 0.962 50 0 CCAARO CC(C)[C@H]1CN(S(=O)(=O)c2cccnc2)C[C@@H]1[NH3+] ZINC000091713571 180230788 /nfs/dbraw/zinc/23/07/88/180230788.db2.gz AWMYKLAGXQZBLI-NEPJUHHUSA-N 1 0 269.370 0.685 50 0 CCAARO CN1CCO[C@H](C[NH2+]Cc2c[nH]nc2-c2cccnc2)C1 ZINC000105471318 186059594 /nfs/dbraw/zinc/05/95/94/186059594.db2.gz VNBZKXMHJNDOEM-CQSZACIVSA-N 1 0 287.367 0.892 50 0 CCAARO CCCC(=O)N1CCC[C@@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000132178314 350299506 /nfs/dbraw/zinc/29/95/06/350299506.db2.gz ALZCMSODPXXBAZ-QWHCGFSZSA-N 1 0 281.400 0.893 50 0 CCAARO C[C@H](OC[C@@H]1CCCO1)C(=O)N1C[C@H]([NH+](C)C)[C@@H](C)C1 ZINC000107057226 186157987 /nfs/dbraw/zinc/15/79/87/186157987.db2.gz JFLMOEKXVGZYCZ-XUXIUFHCSA-N 1 0 284.400 0.979 50 0 CCAARO Cc1cncc(C(=O)N2C[C@H](CO)C3(C2)CC[NH2+]CC3)c1 ZINC000169782590 350839093 /nfs/dbraw/zinc/83/90/93/350839093.db2.gz CQWQETMXFSTNCM-CQSZACIVSA-N 1 0 289.379 0.824 50 0 CCAARO CC1CCN(C(=O)C[N@H+](C)C2(CO)CCOCC2)CC1 ZINC000170612027 350848594 /nfs/dbraw/zinc/84/85/94/350848594.db2.gz HTGPVMCXAXIANF-UHFFFAOYSA-N 1 0 284.400 0.718 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1cc2ccccc2n1C ZINC000195554036 351918166 /nfs/dbraw/zinc/91/81/66/351918166.db2.gz TXIYYDPYCHQORM-RISCZKNCSA-N 1 0 273.336 0.895 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cc2ccccc2n1C ZINC000195554034 351918533 /nfs/dbraw/zinc/91/85/33/351918533.db2.gz TXIYYDPYCHQORM-FZMZJTMJSA-N 1 0 273.336 0.895 50 0 CCAARO CN(C(=O)CC1([NH3+])CCC1)[C@H]1CCC[C@@H]1S(C)(=O)=O ZINC000195543657 351918688 /nfs/dbraw/zinc/91/86/88/351918688.db2.gz XBBXMZUWEXTNLR-QWRGUYRKSA-N 1 0 288.413 0.682 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CCCCN1S(=O)(=O)c1ccccn1 ZINC000195555177 351919118 /nfs/dbraw/zinc/91/91/18/351919118.db2.gz FCKLUGLMINZLSO-QWRGUYRKSA-N 1 0 269.370 0.972 50 0 CCAARO COCCN1[C@H](C)CN(C(=O)[C@@H]([NH3+])C(C)C)C[C@H]1C ZINC000195554736 351919483 /nfs/dbraw/zinc/91/94/83/351919483.db2.gz VMPRSIJZSYHPPF-UPJWGTAASA-N 1 0 271.405 0.537 50 0 CCAARO COCC[NH+]1CCN(Cc2cnc(N(C)C)nc2)CC1 ZINC000215035992 351933458 /nfs/dbraw/zinc/93/34/58/351933458.db2.gz DQYUHRILHFZCGH-UHFFFAOYSA-N 1 0 279.388 0.307 50 0 CCAARO COCCn1ccnc1CN1C[C@H]([NH+](C)C)C[C@H]1CO ZINC000215801298 351937598 /nfs/dbraw/zinc/93/75/98/351937598.db2.gz BTMAKBLCVYLDGW-OLZOCXBDSA-N 1 0 282.388 0.026 50 0 CCAARO CCn1nc(CO)c2c1CCN(Cc1cccnc1N)C2 ZINC000216533911 351943063 /nfs/dbraw/zinc/94/30/63/351943063.db2.gz GPTKAQXDAYVIKD-UHFFFAOYSA-N 1 0 287.367 0.931 50 0 CCAARO CC(C)NS(=O)(=O)[C@@H]1CCN(Cc2ccnc(N)c2)C1 ZINC000225615237 352010070 /nfs/dbraw/zinc/01/00/70/352010070.db2.gz YGNXBFBAOLBYSI-GFCCVEGCSA-N 1 0 298.412 0.566 50 0 CCAARO Nc1nc(CCCNC(=O)C[NH+]2CCCC2)cs1 ZINC000219333258 351967811 /nfs/dbraw/zinc/96/78/11/351967811.db2.gz STZQMYCYQAHYPF-UHFFFAOYSA-N 1 0 268.386 0.870 50 0 CCAARO COc1nccnc1N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+](C)C ZINC000220101098 351972009 /nfs/dbraw/zinc/97/20/09/351972009.db2.gz DMWFFXNFJFMMMP-LMLFDSFASA-N 1 0 264.329 0.615 50 0 CCAARO CN(Cc1nc(-c2ccncc2)no1)C(=O)Cn1ccnc1 ZINC000223620969 351988578 /nfs/dbraw/zinc/98/85/78/351988578.db2.gz XYRSHZHKSIKRHI-UHFFFAOYSA-N 1 0 298.306 0.987 50 0 CCAARO Cc1noc([C@H](C)N2CCO[C@@H](C[NH+](C)C)C2)n1 ZINC000229536140 352092340 /nfs/dbraw/zinc/09/23/40/352092340.db2.gz PGLMWZDDDRTSJM-ONGXEEELSA-N 1 0 254.334 0.701 50 0 CCAARO COC[C@H](O)C[N@H+](C)C[C@@H](O)c1ccc(F)cc1 ZINC000229814097 352096869 /nfs/dbraw/zinc/09/68/69/352096869.db2.gz FWXKOSUEYPFCKF-CHWSQXEVSA-N 1 0 257.305 0.798 50 0 CCAARO C[C@@H]1CN(C(=O)CCOC[C@H]2CCCO2)C[C@@H]1[NH+](C)C ZINC000229827575 352096949 /nfs/dbraw/zinc/09/69/49/352096949.db2.gz NFEUZXFNEOVLES-MCIONIFRSA-N 1 0 284.400 0.981 50 0 CCAARO C[C@H]1C(=O)NCCN1C(=O)NC[C@@H]1[N@H+](C)CCCC1(C)C ZINC000336482084 213353611 /nfs/dbraw/zinc/35/36/11/213353611.db2.gz NSUCAXNJVKTWOH-RYUDHWBXSA-N 1 0 296.415 0.637 50 0 CCAARO Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@H]1C[NH3+] ZINC000237614639 352274647 /nfs/dbraw/zinc/27/46/47/352274647.db2.gz CNZLAUQABNHXJC-NSHDSACASA-N 1 0 296.392 0.962 50 0 CCAARO Cc1ccccc1[C@H](CC(=O)N1CC[NH2+]CC1)NC(N)=O ZINC000237643267 352277208 /nfs/dbraw/zinc/27/72/08/352277208.db2.gz ZNBFNLBHKIPSIR-ZDUSSCGKSA-N 1 0 290.367 0.526 50 0 CCAARO CNC(=O)C(=O)NCC1CC[NH+](C2CCSCC2)CC1 ZINC000245053406 352316766 /nfs/dbraw/zinc/31/67/66/352316766.db2.gz OSVHGQYGVUSIIE-UHFFFAOYSA-N 1 0 299.440 0.456 50 0 CCAARO [NH3+]C[C@@H]1CCC[C@@H]1NC(=O)c1ncncc1Cl ZINC000238006289 352293729 /nfs/dbraw/zinc/29/37/29/352293729.db2.gz LPCMVURUZNWRRP-CBAPKCEASA-N 1 0 254.721 0.987 50 0 CCAARO CCCCNc1cc(N2CCS(=O)CC2)nc(N)n1 ZINC000241132823 352304799 /nfs/dbraw/zinc/30/47/99/352304799.db2.gz JLZLRIVPTPLSQY-UHFFFAOYSA-N 1 0 283.401 0.840 50 0 CCAARO Cc1nc(CNC(=O)[C@@H]([NH3+])Cc2ccccc2)cc(=O)[nH]1 ZINC000244734961 352311807 /nfs/dbraw/zinc/31/18/07/352311807.db2.gz NQPMYYROELWYEX-ZDUSSCGKSA-N 1 0 286.335 0.677 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2ccccc2S(C)(=O)=O)C1 ZINC000133240827 187673627 /nfs/dbraw/zinc/67/36/27/187673627.db2.gz SUWJEAMYVAMBGB-NSHDSACASA-N 1 0 296.392 0.914 50 0 CCAARO [NH3+]C[C@@H]1CCCN1S(=O)(=O)C[C@@H]1CCCCO1 ZINC000246468725 352368708 /nfs/dbraw/zinc/36/87/08/352368708.db2.gz FWDSEBJALBUVOX-QWRGUYRKSA-N 1 0 262.375 0.308 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)C[C@@H]1CCCO1 ZINC000246952035 352389516 /nfs/dbraw/zinc/38/95/16/352389516.db2.gz DDOISEDHFICPNI-AGIUHOORSA-N 1 0 288.413 0.664 50 0 CCAARO C[C@@H](CS(C)(=O)=O)[NH2+]Cc1cccc(N2CCC2=O)c1 ZINC000252509526 352518308 /nfs/dbraw/zinc/51/83/08/352518308.db2.gz YPBSHLLFMRPWLL-NSHDSACASA-N 1 0 296.392 0.946 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)c2cn[nH]c2)C1 ZINC000252502614 352518486 /nfs/dbraw/zinc/51/84/86/352518486.db2.gz URQCFPSHWBTCOI-JTQLQIEISA-N 1 0 252.318 0.108 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)C1C[C@@H](C)O[C@H](C)C1 ZINC000252584764 352520022 /nfs/dbraw/zinc/52/00/22/352520022.db2.gz CSKPBUXECMEBGB-LSKIRQOJSA-N 1 0 256.346 0.293 50 0 CCAARO CC1(C)CN(CCO[C@H]2CCCCO2)CC[N@@H+]1CCO ZINC000252552150 352520271 /nfs/dbraw/zinc/52/02/71/352520271.db2.gz UPXWYYNYQPSQAI-AWEZNQCLSA-N 1 0 286.416 0.918 50 0 CCAARO CNC(=O)[C@@H]1C[N@H+](Cc2ccc(C)cn2)C[C@H]1COC ZINC000257192253 352551148 /nfs/dbraw/zinc/55/11/48/352551148.db2.gz QLOFJDWLYOPGBF-GXTWGEPZSA-N 1 0 277.368 0.830 50 0 CCAARO CN(Cc1cccnc1)C(=O)[C@@H]([NH3+])C1CCOCC1 ZINC000262048092 352572648 /nfs/dbraw/zinc/57/26/48/352572648.db2.gz QRJALZBOLBGLFN-ZDUSSCGKSA-N 1 0 263.341 0.794 50 0 CCAARO CC(C)Oc1ccc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000151017918 187938688 /nfs/dbraw/zinc/93/86/88/187938688.db2.gz RFAFSWUTKCABFA-TZMCWYRMSA-N 1 0 278.352 0.813 50 0 CCAARO CC(C)[C@H]1C(=O)NCCN1C(=O)CC1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000155757603 188226179 /nfs/dbraw/zinc/22/61/79/188226179.db2.gz LATYKSAPZPNUMQ-FLTXBFBQSA-N 1 0 293.411 0.890 50 0 CCAARO Cc1cncc(CN2CCO[C@H](CN(C)CC(N)=O)C2)c1 ZINC000282018039 353392348 /nfs/dbraw/zinc/39/23/48/353392348.db2.gz KBYVKVNTCVRHBU-CQSZACIVSA-N 1 0 292.383 0.008 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)[C@@H]([NH3+])c2ccccc2)CC1=O ZINC000299741962 354043554 /nfs/dbraw/zinc/04/35/54/354043554.db2.gz AMRICLINZFDWLY-HTUGSXCWSA-N 1 0 287.363 0.812 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)/C=C\c1ccc(C)o1 ZINC000606444538 363288243 /nfs/dbraw/zinc/28/82/43/363288243.db2.gz SSFNNPAHCNAJMC-YGABWQLJSA-N 1 0 250.298 0.704 50 0 CCAARO Cc1csc(CCCNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)n1 ZINC000299768966 354049394 /nfs/dbraw/zinc/04/93/94/354049394.db2.gz KOMCNCYRFVKWOL-ZJUUUORDSA-N 1 0 269.370 0.223 50 0 CCAARO C[N@@H+]1Cc2ccccc2C[C@H]1CNC(=O)Cn1cc(N)cn1 ZINC000299791829 354053526 /nfs/dbraw/zinc/05/35/26/354053526.db2.gz DTMALCTZMMZXFN-HNNXBMFYSA-N 1 0 299.378 0.638 50 0 CCAARO Cc1cnc(C(=O)N2CCO[C@H]3CC[N@@H+](C)C[C@H]32)cn1 ZINC000332212572 354630037 /nfs/dbraw/zinc/63/00/37/354630037.db2.gz JJVCGAYKDYCVRD-OLZOCXBDSA-N 1 0 276.340 0.330 50 0 CCAARO C[NH+](C)CCN(CC(=O)[O-])C(=O)CC[C@H]1CCCC[N@@H+]1C ZINC000426562825 358218230 /nfs/dbraw/zinc/21/82/30/358218230.db2.gz FIJACJBXLLFTDR-CYBMUJFWSA-N 1 0 299.415 0.726 50 0 CCAARO CN1C(=O)N=NC1CC[NH2+]C1Cc2ccccc2C1 ZINC000584886905 359226791 /nfs/dbraw/zinc/22/67/91/359226791.db2.gz ADGSHTQZRDKGJL-UHFFFAOYSA-N 1 0 258.325 0.820 50 0 CCAARO C[N@@H+]1Cc2ccccc2C[C@@H]1CNC(=O)c1cncc(=O)[nH]1 ZINC000584889053 359229354 /nfs/dbraw/zinc/22/93/54/359229354.db2.gz OMTDKMZOFILGPQ-CYBMUJFWSA-N 1 0 298.346 0.556 50 0 CCAARO CN(C(=O)[C@@H]1CCC[NH2+]C1)C1CCS(=O)(=O)CC1 ZINC000584899742 359240629 /nfs/dbraw/zinc/24/06/29/359240629.db2.gz DZJHBTPVBJOVNL-SNVBAGLBSA-N 1 0 274.386 0.022 50 0 CCAARO CCOCCC(=O)N1CC[C@H](N2CC[NH+](C)CC2)C1 ZINC000584901415 359241564 /nfs/dbraw/zinc/24/15/64/359241564.db2.gz ZZDDJELVYSAVBO-ZDUSSCGKSA-N 1 0 269.389 0.261 50 0 CCAARO CN(C[C@@H]1CC[N@H+](C)C1)C(=O)c1nc2cccnc2[nH]1 ZINC000584884581 359224240 /nfs/dbraw/zinc/22/42/40/359224240.db2.gz GFOUGZFGOCCEMM-SNVBAGLBSA-N 1 0 273.340 0.982 50 0 CCAARO [NH3+]C[C@H]1CCN(C(=O)Cc2ccc3c(c2)OCO3)C1 ZINC000178547048 189125890 /nfs/dbraw/zinc/12/58/90/189125890.db2.gz AIPXOZVVSCVMDT-LLVKDONJSA-N 1 0 262.309 0.765 50 0 CCAARO O=C(c1cc(C2CC2)n[nH]1)N1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000289242404 197272813 /nfs/dbraw/zinc/27/28/13/197272813.db2.gz MXXXMFHRMSRRHK-LBPRGKRZSA-N 1 0 289.383 0.407 50 0 CCAARO OC[C@H]1CN(c2ncccn2)C[C@H]1C[NH+]1CCCC1 ZINC000091391172 285292973 /nfs/dbraw/zinc/29/29/73/285292973.db2.gz RHBGIDVDQUOPOF-CHWSQXEVSA-N 1 0 262.357 0.617 50 0 CCAARO Cn1c(SCC(=O)NC2CC2)nnc1[C@H]1CCC[NH2+]C1 ZINC000426530428 256859841 /nfs/dbraw/zinc/85/98/41/256859841.db2.gz MPQZYEUXEBSFEQ-VIFPVBQESA-N 1 0 295.412 0.653 50 0 CCAARO CC[C@H](C)NC(=O)NC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000003425612 388757765 /nfs/dbraw/zinc/75/77/65/388757765.db2.gz YKRZFLFQXYWQSJ-LURJTMIESA-N 1 0 298.372 0.357 50 0 CCAARO COc1ccc(NC(=O)CN2CC[NH2+]CC2)c(OC)c1 ZINC000023291851 388803070 /nfs/dbraw/zinc/80/30/70/388803070.db2.gz FOSYVBWFDWBSDX-UHFFFAOYSA-N 1 0 279.340 0.548 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)N1CCC([NH3+])CC1 ZINC000012357874 388780601 /nfs/dbraw/zinc/78/06/01/388780601.db2.gz FCJUTEVDBDZZBY-UHFFFAOYSA-N 1 0 272.374 0.149 50 0 CCAARO COc1ccc(CN2CC[NH+](CCC(N)=O)CC2)cc1F ZINC000025232570 388813055 /nfs/dbraw/zinc/81/30/55/388813055.db2.gz OECGNQOHBZONSN-UHFFFAOYSA-N 1 0 295.358 0.827 50 0 CCAARO O=S1(=O)C[C@@H]2[NH2+]CCN(Cc3ccccc3)[C@@H]2C1 ZINC000026468583 388822688 /nfs/dbraw/zinc/82/26/88/388822688.db2.gz PWKCCELQNORXKT-QWHCGFSZSA-N 1 0 266.366 0.257 50 0 CCAARO c1coc(C2=NN=C(N3CC[NH2+]CC3)SC2)c1 ZINC000038478399 388850087 /nfs/dbraw/zinc/85/00/87/388850087.db2.gz NVMWDEOKBWEGHR-UHFFFAOYSA-N 1 0 250.327 0.992 50 0 CCAARO COc1ccccc1CCN(C)C(=O)[C@H]1C[NH2+]CCO1 ZINC000187693259 388891520 /nfs/dbraw/zinc/89/15/20/388891520.db2.gz ANHPHAYRNPSJMA-CQSZACIVSA-N 1 0 278.352 0.685 50 0 CCAARO COC(=O)C(C(=O)OC)=C(/C=C/C=C/[NH+](C)C)N(C)C ZINC000049581154 388922078 /nfs/dbraw/zinc/92/20/78/388922078.db2.gz ITRXSEXAWFJLNA-FIFLTTCUSA-N 1 0 282.340 0.780 50 0 CCAARO OCC[NH+]1CCN(Cc2ccc(-n3cccn3)cc2)CC1 ZINC000048776127 388904103 /nfs/dbraw/zinc/90/41/03/388904103.db2.gz OTLGKUMVUKJZEP-UHFFFAOYSA-N 1 0 286.379 0.982 50 0 CCAARO O=C1OCCN1CC[N@@H+](CCO)CCc1ccccc1 ZINC000071903243 388958578 /nfs/dbraw/zinc/95/85/78/388958578.db2.gz VBYZXWMTUILNLR-UHFFFAOYSA-N 1 0 278.352 0.976 50 0 CCAARO CC(=O)N1CCN(C(=O)C[N@@H+](C(C)C)C2CCC2)CC1 ZINC000072685689 388968420 /nfs/dbraw/zinc/96/84/20/388968420.db2.gz HVCMMHLMNPLZQG-UHFFFAOYSA-N 1 0 281.400 0.940 50 0 CCAARO C[NH+](C)C[C@H]1CN(CCOCC(F)(F)F)CCO1 ZINC000069818983 388951821 /nfs/dbraw/zinc/95/18/21/388951821.db2.gz AXBDTKRTLVLUIA-JTQLQIEISA-N 1 0 270.295 0.828 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N1CCN(C2=NC[C@@H](C)S2)CC1 ZINC000073118166 388974228 /nfs/dbraw/zinc/97/42/28/388974228.db2.gz ZQXCQLMICABQHH-GFCCVEGCSA-N 1 0 298.456 0.962 50 0 CCAARO CN(CCn1cccn1)C(=O)[C@@H]1CC12CC[NH2+]CC2 ZINC000096152716 389046357 /nfs/dbraw/zinc/04/63/57/389046357.db2.gz KYKXYFRJZJGKDI-LBPRGKRZSA-N 1 0 262.357 0.731 50 0 CCAARO Cn1cc(NC(=O)NCC2([NH+](C)C)CCOCC2)nn1 ZINC000299774679 389042821 /nfs/dbraw/zinc/04/28/21/389042821.db2.gz HKTRLKLEPYTCIU-UHFFFAOYSA-N 1 0 282.348 0.047 50 0 CCAARO CSC[C@H]1CCC[N@@H+]1CCNS(C)(=O)=O ZINC000095970872 389043757 /nfs/dbraw/zinc/04/37/57/389043757.db2.gz FIAVXQMCQAXLQL-SECBINFHSA-N 1 0 252.405 0.363 50 0 CCAARO CCC[N@H+](CCO[C@@H]1CCCCO1)[C@@H]1CC(=O)N(C)C1=O ZINC000338333672 389108222 /nfs/dbraw/zinc/10/82/22/389108222.db2.gz WGGTTWAUASKWGR-TZMCWYRMSA-N 1 0 298.383 0.999 50 0 CCAARO COCCn1ccnc1CN1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000216082885 389132924 /nfs/dbraw/zinc/13/29/24/389132924.db2.gz SLOIPJUXOPAKJD-TXEJJXNPSA-N 1 0 250.346 0.181 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC[C@H]1[C@H](C)[NH3+] ZINC000227030395 389149598 /nfs/dbraw/zinc/14/95/98/389149598.db2.gz RVFDATHDVBZPCE-KWQFWETISA-N 1 0 286.401 0.917 50 0 CCAARO C[NH2+]C[C@H]1CCCN1S(=O)(=O)c1cccc(C(N)=O)c1 ZINC000237282998 389186129 /nfs/dbraw/zinc/18/61/29/389186129.db2.gz HEGYCXMMNURJDF-LLVKDONJSA-N 1 0 297.380 0.158 50 0 CCAARO Cc1nc(C)n(-c2ccc(C(=O)N3CC[NH2+]CC3)cc2)n1 ZINC000237697123 389192722 /nfs/dbraw/zinc/19/27/22/389192722.db2.gz ULZVWXDAJYDZAN-UHFFFAOYSA-N 1 0 285.351 0.930 50 0 CCAARO C[N@H+](CCn1cc[nH]c1=O)CCC1(O)CCCC1 ZINC000244787695 389204546 /nfs/dbraw/zinc/20/45/46/389204546.db2.gz QBVXIMXVRLLZNK-UHFFFAOYSA-N 1 0 253.346 0.803 50 0 CCAARO CC(C)[N@@H+]1CC[C@@H](NC(=O)NC[C@H]2CCCO2)C1 ZINC000252505367 389264777 /nfs/dbraw/zinc/26/47/77/389264777.db2.gz LTSGIXRJTRXFNV-VXGBXAGGSA-N 1 0 255.362 0.947 50 0 CCAARO [NH3+][C@H]1CCN(S(=O)(=O)c2cccc3ncccc32)C1 ZINC000158372731 389340988 /nfs/dbraw/zinc/34/09/88/389340988.db2.gz DGOFOADSQUDCGX-JTQLQIEISA-N 1 0 277.349 0.957 50 0 CCAARO CN1CCN(C(=O)CC[N@@H+]2CCSC[C@@H]2C2CC2)CC1 ZINC000408519447 389372985 /nfs/dbraw/zinc/37/29/85/389372985.db2.gz KECJRSFUENYXOR-CQSZACIVSA-N 1 0 297.468 0.978 50 0 CCAARO CCC1=NO[C@@H](CSc2nnc(CC[NH3+])n2C)C1 ZINC000426465076 389667418 /nfs/dbraw/zinc/66/74/18/389667418.db2.gz DBMKACQYAMVLEB-SECBINFHSA-N 1 0 269.374 0.963 50 0 CCAARO O=C(NCc1cnc2ccccn12)NC[C@@H]1CCC[NH2+]1 ZINC000426525845 389671105 /nfs/dbraw/zinc/67/11/05/389671105.db2.gz HTPUYXXMNZDCAQ-NSHDSACASA-N 1 0 273.340 0.886 50 0 CCAARO CCN(C)C(=O)CSc1nnc([C@H]2CCC[NH2+]C2)n1C ZINC000426632899 389675140 /nfs/dbraw/zinc/67/51/40/389675140.db2.gz PYWKNZMBOCAHGY-JTQLQIEISA-N 1 0 297.428 0.853 50 0 CCAARO [NH3+]CCOc1cccc(C(=O)NCC(=O)NC2CC2)c1 ZINC000426707280 389677634 /nfs/dbraw/zinc/67/76/34/389677634.db2.gz VNSYRDOAHKZCLU-UHFFFAOYSA-N 1 0 277.324 0.033 50 0 CCAARO CNC(=O)c1ccc(/C=C\C(=O)N2CC[C@H]([NH3+])C2)cc1 ZINC000493166906 390120123 /nfs/dbraw/zinc/12/01/23/390120123.db2.gz ZGZWIXWFQLSKCJ-IRBQFCFKSA-N 1 0 273.336 0.619 50 0 CCAARO Cc1ncc(S(=O)(=O)N[C@H]2C[NH2+]CC[C@H]2C)s1 ZINC000262740038 131256969 /nfs/dbraw/zinc/25/69/69/131256969.db2.gz BUBWPENVCVNITF-APPZFPTMSA-N 1 0 275.399 0.728 50 0 CCAARO Cc1ccnc2nc(C(=O)N3CC[NH2+][C@@H](C)[C@H]3C)nn21 ZINC000262809807 131263653 /nfs/dbraw/zinc/26/36/53/131263653.db2.gz QTQKAVCFPLLMPR-VHSXEESVSA-N 1 0 274.328 0.255 50 0 CCAARO O=C(NC[C@@H]1CCCc2ccccc21)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000269214296 132132835 /nfs/dbraw/zinc/13/28/35/132132835.db2.gz CYNFSSNDNZDFCD-GZBFAFLISA-N 1 0 274.364 0.946 50 0 CCAARO CN1CCO[C@H](C[NH2+]C[C@@H](O)c2ccc3c(c2)OCO3)C1 ZINC000223040126 397437563 /nfs/dbraw/zinc/43/75/63/397437563.db2.gz FPHZELAEXDMHAL-CHWSQXEVSA-N 1 0 294.351 0.369 50 0 CCAARO CC(C)(CO)[NH2+]C[C@@H](O)COc1ccc(F)cc1 ZINC000002143903 169776755 /nfs/dbraw/zinc/77/67/55/169776755.db2.gz ZVJFFEJXYIXYEN-LLVKDONJSA-N 1 0 257.305 0.926 50 0 CCAARO CCCC[NH2+]CC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000003426963 169887267 /nfs/dbraw/zinc/88/72/67/169887267.db2.gz RSJVJFMYAFZYGN-UHFFFAOYSA-N 1 0 285.369 0.662 50 0 in-vitro CCAARO CC(C)(C)[NH2+]CC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000005383659 170092903 /nfs/dbraw/zinc/09/29/03/170092903.db2.gz FZJTVDNQPHEMSO-UHFFFAOYSA-N 1 0 285.369 0.661 50 0 CCAARO CCC[NH2+]CC(=O)Nc1cccc(S(=O)(=O)N(C)C)c1 ZINC000007776988 170301556 /nfs/dbraw/zinc/30/15/56/170301556.db2.gz QODCRHWSADLYMU-UHFFFAOYSA-N 1 0 299.396 0.875 50 0 CCAARO [NH3+]CC(=O)N1CCN(CCOCc2ccccc2)CC1 ZINC000008700939 170346720 /nfs/dbraw/zinc/34/67/20/170346720.db2.gz YRRSFAMJMZPNNR-UHFFFAOYSA-N 1 0 277.368 0.306 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)Nc1ccncc1 ZINC000009858872 170387584 /nfs/dbraw/zinc/38/75/84/170387584.db2.gz NQZSQAVGXPVVMB-UHFFFAOYSA-N 1 0 250.302 0.088 50 0 CCAARO Cn1c(C[N@H+](C[C@H]2CCOC2)C2CC2)cc(=O)n(C)c1=O ZINC000044938072 411633071 /nfs/dbraw/zinc/63/30/71/411633071.db2.gz GSFDWXROCQYCPZ-LLVKDONJSA-N 1 0 293.367 0.085 50 0 CCAARO Cc1nn(Cc2noc(C(=O)NCC[NH3+])n2)c(C)c1Cl ZINC000012398998 170484881 /nfs/dbraw/zinc/48/48/81/170484881.db2.gz WLZAAKXLAMZJNQ-UHFFFAOYSA-N 1 0 298.734 0.273 50 0 CCAARO C[NH+]1CCC(NC(=S)NC[C@H]2CCCO2)CC1 ZINC000013325946 170544492 /nfs/dbraw/zinc/54/44/92/170544492.db2.gz CAAOWWVDFONLQN-LLVKDONJSA-N 1 0 257.403 0.724 50 0 CCAARO C[C@H]1CCCN(S(=O)(=O)c2c[nH]cn2)[C@@H]1C[NH3+] ZINC000070416545 411691335 /nfs/dbraw/zinc/69/13/35/411691335.db2.gz GPZZUSLLXNUSTM-DTWKUNHWSA-N 1 0 258.347 0.158 50 0 CCAARO COCc1nc2n(n1)CCC[C@@H]2N[C@@H]1C[C@@H](C)[N@H+](C)C1 ZINC000108116463 411699922 /nfs/dbraw/zinc/69/99/22/411699922.db2.gz LNQJVUPBNCJHBC-UTUOFQBUSA-N 1 0 279.388 0.942 50 0 CCAARO Nc1nc(NCCC[NH+]2CCCC2)cc([C@@H]2CCOC2)n1 ZINC000426406153 411820059 /nfs/dbraw/zinc/82/00/59/411820059.db2.gz NNPMZEGZQLJJLM-GFCCVEGCSA-N 1 0 291.399 0.882 50 0 CCAARO CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cc(C(C)C)nc(N)n1 ZINC000534662454 411828742 /nfs/dbraw/zinc/82/87/42/411828742.db2.gz ABEJGFRDOAWUBS-RYUDHWBXSA-N 1 0 293.371 0.241 50 0 CCAARO Nc1nc(CCCNC(=O)[C@@H]2C=CC[NH2+]2)cs1 ZINC000534661893 411829703 /nfs/dbraw/zinc/82/97/03/411829703.db2.gz GSQCHFBYBPDUED-VIFPVBQESA-N 1 0 252.343 0.302 50 0 CCAARO COCCNC(=O)NCC1CC[NH+](CCOC)CC1 ZINC000038583091 174148881 /nfs/dbraw/zinc/14/88/81/174148881.db2.gz YRPFQYUAQWCYMN-UHFFFAOYSA-N 1 0 273.377 0.290 50 0 CCAARO CC[NH+]1CCN(Cc2nnnn2-c2ccccc2)CC1 ZINC000040466025 174275003 /nfs/dbraw/zinc/27/50/03/174275003.db2.gz ATAAJRLNOQWTAC-UHFFFAOYSA-N 1 0 272.356 0.800 50 0 CCAARO C[NH2+]C[C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1 ZINC000040596715 174349456 /nfs/dbraw/zinc/34/94/56/174349456.db2.gz ZBWGIDOJQMWVKP-NSHDSACASA-N 1 0 269.370 0.702 50 0 CCAARO NC(=O)c1cccc(C(=O)N2CCCC[C@@H]2C[NH3+])c1 ZINC000044542071 175201752 /nfs/dbraw/zinc/20/17/52/175201752.db2.gz GNBKTPDVBMZMIV-GFCCVEGCSA-N 1 0 261.325 0.739 50 0 CCAARO Cn1cc(S(=O)(=O)N2CCC([NH+](C)C)CC2)cn1 ZINC000044937288 175281587 /nfs/dbraw/zinc/28/15/87/175281587.db2.gz BGGZZMBGKPTPKA-UHFFFAOYSA-N 1 0 272.374 0.135 50 0 CCAARO O=C(c1cnccn1)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000044944474 175282596 /nfs/dbraw/zinc/28/25/96/175282596.db2.gz RSYVOYVIKNZCDZ-UHFFFAOYSA-N 1 0 290.367 0.661 50 0 CCAARO CNC(=O)NC(=O)[C@@H](C)N1CC[NH+](C2CCCC2)CC1 ZINC000045753785 175383258 /nfs/dbraw/zinc/38/32/58/175383258.db2.gz XLWKDFCNKNAXCB-LLVKDONJSA-N 1 0 282.388 0.391 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H]1C[NH3+] ZINC000070975381 176017963 /nfs/dbraw/zinc/01/79/63/176017963.db2.gz CGQKXBZDCARRBF-JTQLQIEISA-N 1 0 272.374 0.149 50 0 CCAARO C[NH2+]C[C@@H]1CCN(S(=O)(=O)c2c(C)noc2C)C1 ZINC000071144725 176041499 /nfs/dbraw/zinc/04/14/99/176041499.db2.gz GEFSZAOQLKDZCP-JTQLQIEISA-N 1 0 273.358 0.521 50 0 CCAARO C[C@H](NC(=O)c1cn(C2CC[NH2+]CC2)nn1)[C@H]1CCCO1 ZINC000071215413 176086720 /nfs/dbraw/zinc/08/67/20/176086720.db2.gz JIIODNTUWJZWJO-GXFFZTMASA-N 1 0 293.371 0.500 50 0 CCAARO CC(C)[C@H]1C[N@@H+](C(CO)CO)CCC(=O)N1CC1CC1 ZINC000071575520 176202846 /nfs/dbraw/zinc/20/28/46/176202846.db2.gz OFGHJEQYMXOBAX-CQSZACIVSA-N 1 0 284.400 0.309 50 0 CCAARO CCc1nccn1CC(=O)N1CC[C@@H]([NH3+])[C@@H](OC)C1 ZINC000071730484 176256035 /nfs/dbraw/zinc/25/60/35/176256035.db2.gz RKNFJOZRNNXRPV-MNOVXSKESA-N 1 0 266.345 0.020 50 0 CCAARO NS(=O)(=O)CCC[N@@H+]1CCC[C@H]1Cn1cccn1 ZINC000071875754 176285444 /nfs/dbraw/zinc/28/54/44/176285444.db2.gz RFZPOHCOBSCZGK-NSHDSACASA-N 1 0 272.374 0.026 50 0 CCAARO C[C@H](O)C[NH+]1CCN(C[C@H](O)c2ccccc2F)CC1 ZINC000071877140 176286448 /nfs/dbraw/zinc/28/64/48/176286448.db2.gz LPMDTDRHUYWSON-WFASDCNBSA-N 1 0 282.359 0.858 50 0 CCAARO NC(=O)c1cnn2c1NC[C@H](C[NH2+]CCc1ccco1)C2 ZINC000071888671 176290733 /nfs/dbraw/zinc/29/07/33/176290733.db2.gz NRORZTUOGJWMRO-JTQLQIEISA-N 1 0 289.339 0.449 50 0 CCAARO COCc1nc2c(cnn2C)c(N2CC[C@H]([NH+](C)C)C2)n1 ZINC000072153952 176327930 /nfs/dbraw/zinc/32/79/30/176327930.db2.gz VHEACBSCYNPYOI-JTQLQIEISA-N 1 0 290.371 0.650 50 0 CCAARO Cc1cc2nc(C(=O)N[C@@H]3CC[C@@H]([NH3+])C3)cc(C)n2n1 ZINC000072158904 176329578 /nfs/dbraw/zinc/32/95/78/176329578.db2.gz JGCSNYHRNLGELP-GHMZBOCLSA-N 1 0 273.340 0.956 50 0 CCAARO COC(=O)N1CCN(Cc2cc3n(n2)CCC[NH2+]C3)CC1 ZINC000072162457 176330163 /nfs/dbraw/zinc/33/01/63/176330163.db2.gz UDAAOLNYZUMVOB-UHFFFAOYSA-N 1 0 293.371 0.260 50 0 CCAARO CC(=O)c1c(C)nn(CC(=O)N[C@H]2CC[C@H]2[NH3+])c1C ZINC000072167968 176331530 /nfs/dbraw/zinc/33/15/30/176331530.db2.gz PSRNKYGIVUHEQG-MNOVXSKESA-N 1 0 264.329 0.308 50 0 CCAARO Cc1nc2c(NC(=O)C[C@H]3COCC[NH2+]3)cccn2n1 ZINC000072169321 176332125 /nfs/dbraw/zinc/33/21/25/176332125.db2.gz JBPVQUKKZLHOEN-JTQLQIEISA-N 1 0 275.312 0.355 50 0 CCAARO C[NH+](C)C[C@]1(O)CCCN(C(=O)c2cc(C3CC3)n[nH]2)C1 ZINC000072171174 176333029 /nfs/dbraw/zinc/33/30/29/176333029.db2.gz SHNSHFNXCQVKDW-OAHLLOKOSA-N 1 0 292.383 0.816 50 0 CCAARO COC(=O)c1cccnc1NC[C@@H]1C[NH2+]CCOC1 ZINC000072172599 176333710 /nfs/dbraw/zinc/33/37/10/176333710.db2.gz KXXQSSXPIYGKGH-JTQLQIEISA-N 1 0 265.313 0.516 50 0 CCAARO Cc1noc(C)c1CN(C)C[C@]1(O)C[NH2+]CCOC1 ZINC000077353784 177256147 /nfs/dbraw/zinc/25/61/47/177256147.db2.gz YHGHLQOLTCFTFB-CYBMUJFWSA-N 1 0 269.345 0.074 50 0 CCAARO O=C(NCCn1cnnc1)c1ccccc1[C@H]1CC[NH2+]C1 ZINC000077392973 177262815 /nfs/dbraw/zinc/26/28/15/177262815.db2.gz SCJXNBGUQHWPKU-LBPRGKRZSA-N 1 0 285.351 0.785 50 0 CCAARO CCc1nn(C)c(Cl)c1C(=O)N1CC[NH2+]CC1 ZINC000082655347 544486956 /nfs/dbraw/zinc/48/69/56/544486956.db2.gz SKEZOAHPSXAMSF-UHFFFAOYSA-N 1 0 256.737 0.681 50 0 CCAARO Cc1nc(C[C@H]2COCC[NH2+]2)n(-c2cccc(C)n2)n1 ZINC000091690542 544527595 /nfs/dbraw/zinc/52/75/95/544527595.db2.gz YAORAGOWLFTFEE-LBPRGKRZSA-N 1 0 273.340 0.810 50 0 CCAARO CC(=O)N1CCC([NH3+])(C(=O)NCc2ccncc2)CC1 ZINC000091690304 260482564 /nfs/dbraw/zinc/48/25/64/260482564.db2.gz JBLUHTXEPXOEMQ-UHFFFAOYSA-N 1 0 276.340 0.038 50 0 CCAARO CN(C(=O)c1ccccc1N1CCOCC1)[C@H]1CC[NH2+]C1 ZINC000179110315 276738424 /nfs/dbraw/zinc/73/84/24/276738424.db2.gz KCDYBWHPLPMYQX-ZDUSSCGKSA-N 1 0 289.379 0.957 50 0 CCAARO C[N@@H+]1CCN2C[C@@H](NC(=O)c3n[nH]c4c3CCC4)C[C@H]2C1 ZINC000067689321 277115996 /nfs/dbraw/zinc/11/59/96/277115996.db2.gz JIEAVPMCOPXLRR-QWRGUYRKSA-N 1 0 289.383 0.017 50 0 CCAARO CC1(C)C[C@@]2(CCO1)[NH2+]CCN1C(=O)CS[C@H]12 ZINC000055152990 278374777 /nfs/dbraw/zinc/37/47/77/278374777.db2.gz CEZNQEDIPGJTON-CMPLNLGQSA-N 1 0 256.371 0.819 50 0 biogenic CCAARO Cc1cc(N2C(=O)C[C@@H](SCC[NH3+])C2=O)no1 ZINC000004722424 278705338 /nfs/dbraw/zinc/70/53/38/278705338.db2.gz WPDFWMPJMSQILW-SSDOTTSWSA-N 1 0 255.299 0.307 50 0 CCAARO CCCn1ccnc1CN1CCO[C@@H](CC[NH3+])C1 ZINC000097632104 278994081 /nfs/dbraw/zinc/99/40/81/278994081.db2.gz NPDPYQLPPUMRJH-LBPRGKRZSA-N 1 0 252.362 0.843 50 0 CCAARO C[C@@H]1[C@H]2CCC[N@@H+]2CCN1c1nc(N)nc2n[nH]cc21 ZINC000032577780 279127505 /nfs/dbraw/zinc/12/75/05/279127505.db2.gz PEYIWMUFKDYMMY-PSASIEDQSA-N 1 0 273.344 0.608 50 0 CCAARO CC(C)C[C@H]([NH3+])C(=O)N1CCOCCOCCOCC1 ZINC000000244261 279176017 /nfs/dbraw/zinc/17/60/17/279176017.db2.gz UTWPBEBEZACJCY-ZDUSSCGKSA-N 1 0 288.388 0.252 50 0 CCAARO CC(C)[C@H](O)C[N@@H+]1CCCN(S(=O)(=O)C2CC2)CC1 ZINC000366597937 280346337 /nfs/dbraw/zinc/34/63/37/280346337.db2.gz AOCWMYSPYNHDJG-CYBMUJFWSA-N 1 0 290.429 0.503 50 0 CCAARO CN1CCN(C(=O)c2ccc(C[NH3+])cc2)C(C)(C)C1=O ZINC000094865240 290030572 /nfs/dbraw/zinc/03/05/72/290030572.db2.gz ZZYDQKJBXHNNBB-UHFFFAOYSA-N 1 0 275.352 0.838 50 0 CCAARO Cc1nc(S(=O)(=O)N2C[C@@H]3CCC[N@H+]3C[C@H]2C)cn1C ZINC000247061809 293354423 /nfs/dbraw/zinc/35/44/23/293354423.db2.gz HGSYRPHAVLMIDV-PWSUYJOCSA-N 1 0 298.412 0.586 50 0 CCAARO NC(=O)[C@@H]1Cc2ccccc2CN1C(=O)[C@@]1(F)CC[NH2+]C1 ZINC000408519324 295131868 /nfs/dbraw/zinc/13/18/68/295131868.db2.gz ZBZCJEJQJPZFSU-SWLSCSKDSA-N 1 0 291.326 0.127 50 0 CCAARO CS(=O)(=O)[C@@H](Cc1ccccc1)C(=O)N1CC[C@H]([NH3+])C1 ZINC000237415410 295542240 /nfs/dbraw/zinc/54/22/40/295542240.db2.gz OIFBQOXGOVTTEK-STQMWFEESA-N 1 0 296.392 0.202 50 0 CCAARO Cc1cc(C)n([C@H](C)C(=O)N(C)[C@H]2CC[NH2+]C2)n1 ZINC000179122748 301249498 /nfs/dbraw/zinc/24/94/98/301249498.db2.gz AYKLEYBINYXDDV-NEPJUHHUSA-N 1 0 250.346 0.881 50 0 CCAARO CCCn1cc(S(=O)(=O)N2C[C@H]3CC[C@@H](C2)[C@H]3[NH3+])cn1 ZINC000534574515 328309568 /nfs/dbraw/zinc/30/95/68/328309568.db2.gz QVUNCZNSDIBWHW-PJXYFTJBSA-N 1 0 298.412 0.651 50 0 CCAARO CO[C@H]1[C@@H]2CC[C@H]1CN(C(=O)C1CC[NH2+]CC1)C2 ZINC000534577273 328310370 /nfs/dbraw/zinc/31/03/70/328310370.db2.gz YSALWGQXISVUKJ-ITGUQSILSA-N 1 0 252.358 0.869 50 0 CCAARO CC(C)n1nccc1S(=O)(=O)N1CCC([NH3+])CC1 ZINC000534581174 328311940 /nfs/dbraw/zinc/31/19/40/328311940.db2.gz YWPNCXFFYGMHQH-UHFFFAOYSA-N 1 0 272.374 0.576 50 0 CCAARO O=C(NCc1noc(Cc2cccs2)n1)[C@H]1C=CC[NH2+]1 ZINC000534589477 328317359 /nfs/dbraw/zinc/31/73/59/328317359.db2.gz NMLMEOZZGOFNTI-SNVBAGLBSA-N 1 0 290.348 0.866 50 0 CCAARO O=C(C[C@H]1C[NH2+]CCO1)NCc1ccc2nsnc2c1 ZINC000534590076 328317920 /nfs/dbraw/zinc/31/79/20/328317920.db2.gz ZKOAEVMJOKWYIY-JTQLQIEISA-N 1 0 292.364 0.686 50 0 CCAARO CCn1nccc1S(=O)(=O)NCC[C@@H]1CCCC[NH2+]1 ZINC000534639474 328335535 /nfs/dbraw/zinc/33/55/35/328335535.db2.gz CHSRIVRVEMZYRQ-NSHDSACASA-N 1 0 286.401 0.714 50 0 CCAARO [NH3+]C[C@H]1CCN(Cc2nc(C(F)(F)F)no2)C1 ZINC000534648619 328343522 /nfs/dbraw/zinc/34/35/22/328343522.db2.gz JIKGLVFYEFBOSZ-ZCFIWIBFSA-N 1 0 250.224 0.869 50 0 CCAARO [NH3+][C@@H]1[C@@H]2CC[C@H]1CN(C(=O)[C@H]1CC[C@@H](O)CC1)C2 ZINC000534655212 328339740 /nfs/dbraw/zinc/33/97/40/328339740.db2.gz DWFRNKIHNOOSRS-VFDFPUOBSA-N 1 0 252.358 0.733 50 0 CCAARO O=C([C@H]1CC(=O)OC12CCCC2)N1CCC[NH2+]CC1 ZINC000534666137 328345443 /nfs/dbraw/zinc/34/54/43/328345443.db2.gz RTIHLUSEECRPAX-LLVKDONJSA-N 1 0 266.341 0.684 50 0 CCAARO CCCn1nccc1S(=O)(=O)N1C[C@H]2CC[C@@H](C1)[C@@H]2[NH3+] ZINC000534674566 328349082 /nfs/dbraw/zinc/34/90/82/328349082.db2.gz XFOCJEOJNYKMDZ-PTEHBNRSSA-N 1 0 298.412 0.651 50 0 CCAARO FC(F)(F)c1noc(CN2C[C@@H]3CC[NH2+][C@@H]3C2)n1 ZINC000534662418 328350343 /nfs/dbraw/zinc/35/03/43/328350343.db2.gz XMHMRBHXEYEVTO-NKWVEPMBSA-N 1 0 262.235 0.882 50 0 CCAARO O=C(NCC[C@H]1CCCCO1)[C@@]1(O)CCC[NH2+]C1 ZINC000585095623 545102531 /nfs/dbraw/zinc/10/25/31/545102531.db2.gz JALAQDQNVRVBOF-DGCLKSJQSA-N 1 0 256.346 0.176 50 0 CCAARO C[C@@H]1CCCN(C(=O)CCn2ccccc2=O)[C@H]1C[NH3+] ZINC000156952453 524189655 /nfs/dbraw/zinc/18/96/55/524189655.db2.gz BHNUNENWVKGTAZ-OLZOCXBDSA-N 1 0 277.368 0.824 50 0 CCAARO Cn1cccc1C[NH2+]CCCSc1nnnn1C ZINC000004993828 527397451 /nfs/dbraw/zinc/39/74/51/527397451.db2.gz QZIJVZFWVXPWRN-UHFFFAOYSA-N 1 0 266.374 0.821 50 0 CCAARO CCC1=NO[C@@H](C[NH+]2CCC3(CC2)CN(C)C(=O)CO3)C1 ZINC000670437017 545234926 /nfs/dbraw/zinc/23/49/26/545234926.db2.gz DRXACVOMHSCYIK-CYBMUJFWSA-N 1 0 295.383 0.865 50 0 CCAARO CN1C[C@@H](C[NH2+]C2Cc3ccccc3C2)OCC1=O ZINC000670449855 545235832 /nfs/dbraw/zinc/23/58/32/545235832.db2.gz NNGAFSNSVPZWHM-CQSZACIVSA-N 1 0 260.337 0.601 50 0 CCAARO Cc1nonc1CN1CCN(c2cc(C)[nH+]c(N)n2)CC1 ZINC000670454918 545236371 /nfs/dbraw/zinc/23/63/71/545236371.db2.gz NYONIGIWIUATJP-UHFFFAOYSA-N 1 0 289.343 0.381 50 0 CCAARO O=C(CCCn1cncn1)NCC[N@H+]1CCCC[C@@H]1CO ZINC000670460358 545236551 /nfs/dbraw/zinc/23/65/51/545236551.db2.gz IMRUFLNUWVHHBK-CYBMUJFWSA-N 1 0 295.387 0.021 50 0 CCAARO CN1C[C@@]2(CC[N@H+](Cc3ccoc3)C2)OCC1=O ZINC000670464104 545236704 /nfs/dbraw/zinc/23/67/04/545236704.db2.gz JFRAUKVKEVZDCR-CYBMUJFWSA-N 1 0 250.298 0.713 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)[C@@H]1CCOC1 ZINC000257365081 567927812 /nfs/dbraw/zinc/92/78/12/567927812.db2.gz NWWYUNJORDPPAO-GRYCIOLGSA-N 1 0 274.386 0.274 50 0 CCAARO CS(=O)(=O)Nc1ccc([C@@H]2CC[C@@H]([NH3+])CN2)cc1 ZINC000757211915 581687968 /nfs/dbraw/zinc/68/79/68/581687968.db2.gz KXBQXMYIHZQKFL-PWSUYJOCSA-N 1 0 269.370 0.810 50 0 CCAARO CCCOCCN1CCN(C(=O)[C@@H]2CCC[N@@H+]2C)CC1 ZINC000952977242 614937073 /nfs/dbraw/zinc/93/70/73/614937073.db2.gz PPAGDMXVIUNOER-AWEZNQCLSA-N 1 0 283.416 0.651 50 0 CCAARO CCOC(=O)CN(C)C(=O)[C@@H]1C[N@H+](C)C[C@@H]1C(F)(F)F ZINC000952992687 615186958 /nfs/dbraw/zinc/18/69/58/615186958.db2.gz BREVWRHETOKPNY-BDAKNGLRSA-N 1 0 296.289 0.748 50 0 CCAARO CCn1ncnc1CNCC[N@@H+]1CCC[C@H](CO)C1 ZINC000952989193 615736761 /nfs/dbraw/zinc/73/67/61/615736761.db2.gz QWMBTDGXMLOHJF-LBPRGKRZSA-N 1 0 267.377 0.092 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNCc2cnc(C)nc2)C1 ZINC000952979990 616387563 /nfs/dbraw/zinc/38/75/63/616387563.db2.gz SXQOVJIIGHREJM-ZDUSSCGKSA-N 1 0 264.373 0.843 50 0 CCAARO Cc1ccccc1[C@]1(O)CC[N@H+](CCn2cnnn2)C1 ZINC000020351602 625287642 /nfs/dbraw/zinc/28/76/42/625287642.db2.gz FNPVYDOSPBMMJN-AWEZNQCLSA-N 1 0 273.340 0.575 50 0 CCAARO COCCN1C[C@H](C[N@@H+]2CCc3n[nH]cc3C2)CC1=O ZINC000299761009 625660989 /nfs/dbraw/zinc/66/09/89/625660989.db2.gz QGYMFJCPFFDSEZ-NSHDSACASA-N 1 0 278.356 0.263 50 0 CCAARO CN1CCCC[C@@H]1C[N@H+](C)CCCn1cnnn1 ZINC000244899997 630844367 /nfs/dbraw/zinc/84/43/67/630844367.db2.gz ZUBAEOJYKAARPN-GFCCVEGCSA-N 1 0 252.366 0.479 50 0 CCAARO O=C(NCC[C@@H]1CCCCO1)C1=NO[C@]2(C1)CCC[NH2+]C2 ZINC000888096393 631289629 /nfs/dbraw/zinc/28/96/29/631289629.db2.gz FNGCPPXQSBSHHF-WFASDCNBSA-N 1 0 295.383 0.960 50 0 CCAARO Cc1ccc2nc(CNC[C@]3(O)C[NH2+]CCOC3)cn2c1 ZINC000077439225 649442263 /nfs/dbraw/zinc/44/22/63/649442263.db2.gz JYMMMXMRHJNVRT-OAHLLOKOSA-N 1 0 290.367 0.083 50 0 CCAARO Cc1n[nH]c(C)c1C[NH2+]CCN1CCCC[C@H]1CO ZINC000952970591 649612948 /nfs/dbraw/zinc/61/29/48/649612948.db2.gz AUYPGJBEDPGIOT-ZDUSSCGKSA-N 1 0 266.389 0.963 50 0 CCAARO O=C(Cc1n[nH]c(=O)[n-]1)N1CCCC[C@@H]1C[NH+]1CCCC1 ZINC000426478799 812830317 /nfs/dbraw/zinc/83/03/17/812830317.db2.gz NOIGYQBFUSQCPA-LLVKDONJSA-N 1 0 293.371 0.530 50 0 CCAARO Cn1cnc(C(=O)NC2CCN(CC[NH+](C)C)CC2)c1 ZINC000179451837 821427193 /nfs/dbraw/zinc/42/71/93/821427193.db2.gz IJKBCJFLTFQCFP-UHFFFAOYSA-N 1 0 279.388 0.176 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CCNS(=O)(=O)N1CCCC1 ZINC000823777631 821537387 /nfs/dbraw/zinc/53/73/87/821537387.db2.gz MLPHXHCWGLFKPA-GFCCVEGCSA-N 1 0 275.418 0.791 50 0 CCAARO CCC[C@H]1CN(C(=O)c2cnc(NC)nc2)C[C@@H]1[NH3+] ZINC000219596092 839586818 /nfs/dbraw/zinc/58/68/18/839586818.db2.gz CDFFHJGIVXQSHJ-ONGXEEELSA-N 1 0 263.345 0.718 50 0 CCAARO O=c1ccc(C2CC2)nn1CC1C[NH+]([C@H]2CCC[C@@H]2O)C1 ZINC000585602730 840934638 /nfs/dbraw/zinc/93/46/38/840934638.db2.gz NYRACYZRVLGELL-GJZGRUSLSA-N 1 0 289.379 0.966 50 0 CCAARO COc1ccccc1OCc1nc(CC[NH3+])n(CCO)n1 ZINC000952860390 841570382 /nfs/dbraw/zinc/57/03/82/841570382.db2.gz OJRDJKNAYLPRMT-UHFFFAOYSA-N 1 0 292.339 0.359 50 0 CCAARO [NH3+]CC[C@@H]1CN(C(=O)/C=C/c2cc(CO)cs2)CCO1 ZINC000952868125 841570614 /nfs/dbraw/zinc/57/06/14/841570614.db2.gz ZDAUKLPACDHGHM-YYRQZUAOSA-N 1 0 296.392 0.830 50 0 CCAARO CN(C)c1nccnc1O[C@H]1CCN(C(=O)C[NH+](C)C)C1 ZINC000169756438 895736819 /nfs/dbraw/zinc/73/68/19/895736819.db2.gz WHRYDFRIUPRYMI-NSHDSACASA-N 1 0 293.371 0.084 50 0 CCAARO OCCOCCN1CC[N@H+](Cc2ccccc2)C[C@@H](O)C1 ZINC000095507891 185000460 /nfs/dbraw/zinc/00/04/60/185000460.db2.gz OAKNBBSDJKQBOD-INIZCTEOSA-N 1 0 294.395 0.174 50 0 CCAARO Cc1nc(CCNC(=O)c2cccc(OCC[NH3+])c2)no1 ZINC000426389551 230416923 /nfs/dbraw/zinc/41/69/23/230416923.db2.gz ZYBYXXFWGALQOK-UHFFFAOYSA-N 1 0 290.323 0.688 50 0 CCAARO CC(C)[C@@H]1C[N@H+](C)CCN1C(=O)NCc1ncn(C)n1 ZINC000092376639 349491746 /nfs/dbraw/zinc/49/17/46/349491746.db2.gz FNOVUPFFCVHZLW-NSHDSACASA-N 1 0 280.376 0.297 50 0 CCAARO CN(CC[NH+](C)C)S(=O)(=O)N1CCCCCC1 ZINC000072313049 282092386 /nfs/dbraw/zinc/09/23/86/282092386.db2.gz RTNDLGPJYGOCTM-UHFFFAOYSA-N 1 0 263.407 0.601 50 0 CCAARO Cc1nc(-n2cccc2)cc(NCCNS(C)(=O)=O)[nH+]1 ZINC000096024995 185066424 /nfs/dbraw/zinc/06/64/24/185066424.db2.gz NBMOFSFANBNFNH-UHFFFAOYSA-N 1 0 295.368 0.537 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)Cc1cn2ccsc2n1 ZINC000124853949 187157885 /nfs/dbraw/zinc/15/78/85/187157885.db2.gz HQBVYQZJOXBFSQ-SECBINFHSA-N 1 0 264.354 0.759 50 0 CCAARO Cn1c(CCNC(=O)CC[C@@H]2CCCC[N@@H+]2C)n[nH]c1=O ZINC000095356741 349601939 /nfs/dbraw/zinc/60/19/39/349601939.db2.gz KKWNBYKXAGDUDF-NSHDSACASA-N 1 0 295.387 0.032 50 0 CCAARO Cc1ncnc(N2CCC[C@@](O)(C[NH+](C)C)C2)c1C ZINC000095375649 349604851 /nfs/dbraw/zinc/60/48/51/349604851.db2.gz BMMDVSMWCYLUNT-CQSZACIVSA-N 1 0 264.373 0.986 50 0 CCAARO CC[N@@H+]1CCC[C@](C)(C(=O)NCCc2nnc(C)[nH]2)C1 ZINC000095375201 349604443 /nfs/dbraw/zinc/60/44/43/349604443.db2.gz KWTHUCOZSOFYMR-AWEZNQCLSA-N 1 0 279.388 0.894 50 0 CCAARO Cc1nonc1OCCn1cc([C@H]2CCC[NH2+]C2)nn1 ZINC000095386072 349606221 /nfs/dbraw/zinc/60/62/21/349606221.db2.gz AKCMSJDCXYTPDX-JTQLQIEISA-N 1 0 278.316 0.516 50 0 CCAARO CNC(=O)c1ccc(C)c(S(=O)(=O)NCC[NH+](C)C)c1 ZINC000096027829 349617057 /nfs/dbraw/zinc/61/70/57/349617057.db2.gz COWJXBGPKGYIOX-UHFFFAOYSA-N 1 0 299.396 0.195 50 0 CCAARO C[NH2+]CC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000062001732 290638827 /nfs/dbraw/zinc/63/88/27/290638827.db2.gz NJVYQYYEKSTKQB-WDEREUQCSA-N 1 0 261.325 0.013 50 0 biogenic CCAARO O=C(N[C@@H]1CCC[NH2+]C1)c1ccccc1-n1cnnc1 ZINC000097370247 349638961 /nfs/dbraw/zinc/63/89/61/349638961.db2.gz BTWKANQOZDXXNG-LLVKDONJSA-N 1 0 271.324 0.749 50 0 CCAARO O=C(c1cn2cccnc2n1)N1C[C@@H]2CCC[NH2+][C@@H]2C1 ZINC000097772784 349647715 /nfs/dbraw/zinc/64/77/15/349647715.db2.gz XTEKTQVRULULKF-WDEREUQCSA-N 1 0 271.324 0.553 50 0 CCAARO CS(=O)(=O)c1ccc(NC(=O)N[C@@H]2CC[NH2+]C2)cc1 ZINC000097756314 349646982 /nfs/dbraw/zinc/64/69/82/349646982.db2.gz VOSITIVUZQFLQM-SNVBAGLBSA-N 1 0 283.353 0.574 50 0 CCAARO COCCN(C)S(=O)(=O)N[C@@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000107355004 349737242 /nfs/dbraw/zinc/73/72/42/349737242.db2.gz YCCYOZIBQIOXJZ-NWDGAFQWSA-N 1 0 293.433 0.128 50 0 CCAARO Cc1nc(N2CCOCC2)ccc1NC(=O)[C@@H](C)[NH3+] ZINC000157733898 136396177 /nfs/dbraw/zinc/39/61/77/136396177.db2.gz RLDMJRQGILGPAQ-SECBINFHSA-N 1 0 264.329 0.512 50 0 CCAARO CCc1nc(C)c(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+](C)C)o1 ZINC000223064037 529720428 /nfs/dbraw/zinc/72/04/28/529720428.db2.gz YPEIRTICNGPZBH-RFVSLCSESA-N 1 0 293.367 0.993 50 0 CCAARO C[NH2+]CCCNC(=O)c1cc(C)c(C)n(C)c1=O ZINC000097805572 529970672 /nfs/dbraw/zinc/97/06/72/529970672.db2.gz ZZXZUDZOJSTPLF-UHFFFAOYSA-N 1 0 251.330 0.341 50 0 CCAARO NC(=O)C[C@H]1CCCN(C(=O)[C@H]([NH3+])c2ccccc2)C1 ZINC000119568742 349941336 /nfs/dbraw/zinc/94/13/36/349941336.db2.gz PIYKKCFRGKMKBD-BXUZGUMPSA-N 1 0 275.352 0.800 50 0 CCAARO O[C@H](C[NH+]1CCN(Cc2cccnc2)CC1)C1CC1 ZINC000085436866 179062564 /nfs/dbraw/zinc/06/25/64/179062564.db2.gz WKVAJTRTLIUGJT-OAHLLOKOSA-N 1 0 261.369 0.970 50 0 CCAARO CC(C)NC(=O)N1CC[NH+](C[C@@H](O)C2CC2)CC1 ZINC000085466811 179071570 /nfs/dbraw/zinc/07/15/70/179071570.db2.gz QYPROOWJUWLKFL-GFCCVEGCSA-N 1 0 255.362 0.493 50 0 CCAARO CC(C)[NH2+]C[C@@H](O)COc1ccc(NC(N)=O)cc1 ZINC000000389082 347946155 /nfs/dbraw/zinc/94/61/55/347946155.db2.gz FGMUQNDVAWYYSW-LLVKDONJSA-N 1 0 267.329 0.915 50 0 CCAARO COc1cccc(OC)c1C(=O)N1CC[NH2+]CC1 ZINC000003684658 347985293 /nfs/dbraw/zinc/98/52/93/347985293.db2.gz VFTQGLHBUUJIRA-UHFFFAOYSA-N 1 0 250.298 0.749 50 0 CCAARO Nc1nccnc1C(=O)NCCc1cn2ccccc2n1 ZINC000012669637 348020444 /nfs/dbraw/zinc/02/04/44/348020444.db2.gz AUWGXVUIBXSIHS-UHFFFAOYSA-N 1 0 282.307 0.679 50 0 CCAARO O=C(NCCN1CC[NH2+]CC1)c1ccccc1Cl ZINC000019680787 348066686 /nfs/dbraw/zinc/06/66/86/348066686.db2.gz JZOPNLRYRXDYCC-UHFFFAOYSA-N 1 0 267.760 0.975 50 0 CCAARO O=C(N1CC[NH2+]CC1)N1CCN(Cc2ccccc2)CC1 ZINC000019273652 348058972 /nfs/dbraw/zinc/05/89/72/348058972.db2.gz MCOHNTQAHQKXGO-UHFFFAOYSA-N 1 0 288.395 0.829 50 0 CCAARO CS(=O)(=O)N1CCC([NH2+]Cc2cccnc2)CC1 ZINC000030656542 348119016 /nfs/dbraw/zinc/11/90/16/348119016.db2.gz PLTIBHMNEYYRQN-UHFFFAOYSA-N 1 0 269.370 0.595 50 0 CCAARO Cn1nnnc1-c1cccc(NC(=O)C2CC[NH2+]CC2)c1 ZINC000037018783 348179354 /nfs/dbraw/zinc/17/93/54/348179354.db2.gz UNRLNFXDFFBGBE-UHFFFAOYSA-N 1 0 286.339 0.815 50 0 CCAARO Cc1ccccc1OCCN(C)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037802517 348206122 /nfs/dbraw/zinc/20/61/22/348206122.db2.gz JQWHYTVYLKGOFU-OLZOCXBDSA-N 1 0 278.352 0.555 50 0 CCAARO CN(Cc1nc2ccccc2s1)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037801684 348206633 /nfs/dbraw/zinc/20/66/33/348206633.db2.gz KWDNPVCXOLJYTO-MWLCHTKSSA-N 1 0 291.376 0.978 50 0 CCAARO CN(Cc1ccc(F)c(F)c1)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037805982 348207310 /nfs/dbraw/zinc/20/73/10/348207310.db2.gz AFEZPYLVJKXUQJ-JOYOIKCWSA-N 1 0 270.279 0.646 50 0 CCAARO CC(C)[C@@H](CNC(=O)[C@@H]1CCS(=O)(=O)C1)[NH+](C)C ZINC000042031092 348264931 /nfs/dbraw/zinc/26/49/31/348264931.db2.gz JLNDXZFCJTUFQK-GHMZBOCLSA-N 1 0 276.402 0.124 50 0 CCAARO O=C1c2ccccc2C(=O)N1CC[N@H+]1CCC[C@@H](O)C1 ZINC000042975593 348303230 /nfs/dbraw/zinc/30/32/30/348303230.db2.gz NZKXLSFKDXKFEF-LLVKDONJSA-N 1 0 274.320 0.739 50 0 CCAARO CC(=O)N1CCN(C(=O)[C@@H]2CCC[C@H]([NH3+])C2)CC1 ZINC000055086263 348569467 /nfs/dbraw/zinc/56/94/67/348569467.db2.gz QKBWILWORKCPHF-NEPJUHHUSA-N 1 0 253.346 0.195 50 0 CCAARO COCC[N@@H+](Cc1cnn(C)c1)C[C@@H]1CCOC1 ZINC000055073427 348569709 /nfs/dbraw/zinc/56/97/09/348569709.db2.gz WREZXURZOVIGPR-LBPRGKRZSA-N 1 0 253.346 0.905 50 0 CCAARO C/C(=C/C(=O)NCCN1CC[NH+](C)CC1)C1CC1 ZINC000055095453 348570334 /nfs/dbraw/zinc/57/03/34/348570334.db2.gz YPTBWHZWPZLGFC-QXMHVHEDSA-N 1 0 251.374 0.706 50 0 CCAARO O=C(C[NH2+]Cc1ccc2c(c1)OCO2)Nc1cnccn1 ZINC000065406130 348714126 /nfs/dbraw/zinc/71/41/26/348714126.db2.gz BBGHUURYCXPEQO-UHFFFAOYSA-N 1 0 286.291 0.934 50 0 CCAARO CC[N@@H+]1CCC[C@@](C)(C(=O)NCCCn2cncn2)C1 ZINC000065529204 348720496 /nfs/dbraw/zinc/72/04/96/348720496.db2.gz KHDXJEXFBOFXAO-CQSZACIVSA-N 1 0 279.388 0.906 50 0 CCAARO OC[C@H]([NH2+]CCN1CCOCC1)c1ccccc1 ZINC000063003010 348675471 /nfs/dbraw/zinc/67/54/71/348675471.db2.gz ATAMMXRNZWWDLL-AWEZNQCLSA-N 1 0 250.342 0.642 50 0 CCAARO CC1CC[NH+](C[C@@H](O)CNC(=O)NCC(F)(F)F)CC1 ZINC000067408822 348773017 /nfs/dbraw/zinc/77/30/17/348773017.db2.gz SMYIFVXSWCWXLQ-JTQLQIEISA-N 1 0 297.321 0.941 50 0 CCAARO [NH3+][C@@H](Cc1ccc(O)cc1)C(=O)NCC1(CO)CCCC1 ZINC000067723143 348783249 /nfs/dbraw/zinc/78/32/49/348783249.db2.gz YGCMXXVVFHTVAE-AWEZNQCLSA-N 1 0 292.379 0.931 50 0 CCAARO C[N@@H+]1CCC[C@@H](CNC(=O)CCN2CCCO2)C1 ZINC000067755153 348783962 /nfs/dbraw/zinc/78/39/62/348783962.db2.gz XEOSZXCSVHWECH-LBPRGKRZSA-N 1 0 255.362 0.472 50 0 CCAARO O=C(c1ccn2nnnc2c1)N1CC[C@@]2(C1)CCC[NH2+]C2 ZINC000067833515 348786791 /nfs/dbraw/zinc/78/67/91/348786791.db2.gz XAYRJNOIHQDVTM-AWEZNQCLSA-N 1 0 286.339 0.340 50 0 CCAARO COCCN1CCC[C@@](O)(C[NH2+]Cc2ccoc2)C1=O ZINC000067842213 348787470 /nfs/dbraw/zinc/78/74/70/348787470.db2.gz RTIWVNZOWFWWCM-CQSZACIVSA-N 1 0 282.340 0.369 50 0 CCAARO CCCCOCC(=O)N1C[C@H]([NH3+])C[C@H]1C(=O)NC(C)C ZINC000067975331 348792414 /nfs/dbraw/zinc/79/24/14/348792414.db2.gz GYEABRSNMFJRJL-NEPJUHHUSA-N 1 0 285.388 0.256 50 0 CCAARO CC1CC[NH+](C[C@H](O)CN2CCc3c(ncn3C)C2)CC1 ZINC000069463644 348846662 /nfs/dbraw/zinc/84/66/62/348846662.db2.gz ILYLNAGSWAOQAO-AWEZNQCLSA-N 1 0 292.427 0.871 50 0 CCAARO Cc1cnn(C[C@@H]2CN(c3cc(C)[nH+]c(N)n3)CCO2)c1 ZINC000069453984 348845889 /nfs/dbraw/zinc/84/58/89/348845889.db2.gz LGAXFSQSKBYIPI-LBPRGKRZSA-N 1 0 288.355 0.778 50 0 CCAARO Cc1ccc(O)c(C[NH2+][C@@H]2CCc3ncnn3C2)n1 ZINC000069521034 348850623 /nfs/dbraw/zinc/85/06/23/348850623.db2.gz HBIDFTFORUDUDF-SNVBAGLBSA-N 1 0 259.313 0.792 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+][C@H](C)C(=O)NC[C@@H]2CCCO2)c1 ZINC000069592283 348854156 /nfs/dbraw/zinc/85/41/56/348854156.db2.gz YCUAQBRNWXVZJU-MJBXVCDLSA-N 1 0 294.399 0.853 50 0 CCAARO Cc1noc(CN(C)CC2CC[NH+](C[C@@H](C)O)CC2)n1 ZINC000069773135 348860634 /nfs/dbraw/zinc/86/06/34/348860634.db2.gz RGQUYMJVEIYWOQ-LLVKDONJSA-N 1 0 282.388 0.903 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)N2CCOCC2)c1 ZINC000069778838 348860929 /nfs/dbraw/zinc/86/09/29/348860929.db2.gz ACNQCCCEMFQHIO-LBPRGKRZSA-N 1 0 266.345 0.028 50 0 CCAARO NS(=O)(=O)CCN1CC[NH+](CC2CCCCC2)CC1 ZINC000069951802 348868041 /nfs/dbraw/zinc/86/80/41/348868041.db2.gz UQWCQEZTJPETKP-UHFFFAOYSA-N 1 0 289.445 0.473 50 0 CCAARO CCCOC[C@@H]1CCN(c2nc(N)nc3c2CC[NH2+]C3)C1 ZINC000071767911 348910918 /nfs/dbraw/zinc/91/09/18/348910918.db2.gz DBBKOKGXKKJRRC-LLVKDONJSA-N 1 0 291.399 0.957 50 0 CCAARO Cc1nc(CN2CCC[N@H+](CCn3cccn3)CC2)no1 ZINC000071871622 348911986 /nfs/dbraw/zinc/91/19/86/348911986.db2.gz KXLCSGWJMBTCIK-UHFFFAOYSA-N 1 0 290.371 0.782 50 0 CCAARO Cc1cc(NC(=O)C[NH2+]CCn2cccn2)n(C)n1 ZINC000072267801 348917950 /nfs/dbraw/zinc/91/79/50/348917950.db2.gz FSJZHIKIIKFYEL-UHFFFAOYSA-N 1 0 262.317 0.153 50 0 CCAARO COCCS(=O)(=O)N1C[C@H]2CCC[N@@H+]2C[C@H]1C ZINC000072282411 348918926 /nfs/dbraw/zinc/91/89/26/348918926.db2.gz NVBAYFHCQXTKAV-GHMZBOCLSA-N 1 0 262.375 0.131 50 0 CCAARO C[C@H](C(=O)NCC1(O)CCOCC1)[NH+]1CCCCCC1 ZINC000074197336 348978903 /nfs/dbraw/zinc/97/89/03/348978903.db2.gz DMWCSXHJBPBWBW-CYBMUJFWSA-N 1 0 284.400 0.909 50 0 CCAARO CN(CC(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1)C1CC1 ZINC000075603863 349040819 /nfs/dbraw/zinc/04/08/19/349040819.db2.gz XFMUYRCPGRUBHL-AWEZNQCLSA-N 1 0 297.443 0.632 50 0 CCAARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]CC(=O)N2CCNC2=O)c1 ZINC000075606763 349041741 /nfs/dbraw/zinc/04/17/41/349041741.db2.gz OZLRWTBAVKKROI-GHMZBOCLSA-N 1 0 279.344 0.282 50 0 CCAARO CC[NH+](CC)CCN(C)CC(=O)NCCCOC ZINC000075147474 349024213 /nfs/dbraw/zinc/02/42/13/349024213.db2.gz UQXFHKBNGRAZNE-UHFFFAOYSA-N 1 0 259.394 0.413 50 0 CCAARO CN1C(=O)N[C@](C)([C@H]2CCC[N@H+](Cc3ccno3)C2)C1=O ZINC000076058797 349067226 /nfs/dbraw/zinc/06/72/26/349067226.db2.gz UZAOOOVWRBAMDG-IINYFYTJSA-N 1 0 292.339 0.827 50 0 CCAARO Cn1nc2c(cc1=O)C[N@@H+](CCn1cccn1)CC2 ZINC000076064765 349067308 /nfs/dbraw/zinc/06/73/08/349067308.db2.gz CCUMRIVQGVQWEF-UHFFFAOYSA-N 1 0 259.313 0.035 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)Cn2cc(C)cn2)CC1 ZINC000089702467 179849442 /nfs/dbraw/zinc/84/94/42/179849442.db2.gz YPQQBKXBUYBENC-UHFFFAOYSA-N 1 0 294.399 0.666 50 0 CCAARO CCC[NH+]1CCC(NC(=O)[C@@H](C)N2CCN(C)CC2)CC1 ZINC000084755298 349327611 /nfs/dbraw/zinc/32/76/11/349327611.db2.gz PRMGSTRDTAVPCN-CQSZACIVSA-N 1 0 296.459 0.613 50 0 CCAARO Cn1cc(N2CC[C@H](SCC[NH+](C)C)C2=O)cn1 ZINC000089755831 349406276 /nfs/dbraw/zinc/40/62/76/349406276.db2.gz SRZXYZCXJGYPOW-NSHDSACASA-N 1 0 268.386 0.820 50 0 CCAARO CC(=O)Nc1ccccc1C[NH2+][C@@H]1CCS(=O)(=O)C1 ZINC000089265617 349380851 /nfs/dbraw/zinc/38/08/51/349380851.db2.gz PWXBZPRFGOKSTH-GFCCVEGCSA-N 1 0 282.365 0.922 50 0 CCAARO C[C@H]1C[N@H+](C)CCN1Cc1nnnn1-c1ccccc1 ZINC000089939330 349414987 /nfs/dbraw/zinc/41/49/87/349414987.db2.gz KGUIVPCSHUVXJB-LBPRGKRZSA-N 1 0 272.356 0.798 50 0 CCAARO CC[C@@H]1CN(C(=O)CN2CSCC2=O)C[C@H]1[NH+](C)C ZINC000089948419 349415944 /nfs/dbraw/zinc/41/59/44/349415944.db2.gz BPTRSMSBGIZEHD-GHMZBOCLSA-N 1 0 285.413 0.318 50 0 CCAARO Cc1nc(C[N@H+]2C[C@@H](C)[C@](O)(C3CC3)C2)cc(=O)[nH]1 ZINC000091452159 180158749 /nfs/dbraw/zinc/15/87/49/180158749.db2.gz JISJENCBVBUBDH-OTYXRUKQSA-N 1 0 263.341 0.671 50 0 CCAARO CCC[C@H]1CN(C(=O)Cn2cc(C)cn2)C[C@@H]1[NH3+] ZINC000091586708 180200244 /nfs/dbraw/zinc/20/02/44/180200244.db2.gz POQRRLUCPFGMOM-RYUDHWBXSA-N 1 0 250.346 0.777 50 0 CCAARO COCCn1cnnc1CCNc1cc(N)[nH+]c(C)n1 ZINC000091535058 180182597 /nfs/dbraw/zinc/18/25/97/180182597.db2.gz NMNKDECPWMTAIK-UHFFFAOYSA-N 1 0 277.332 0.260 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@@H]3CC[C@@H]([NH3+])C3)CC2)on1 ZINC000091545464 180186617 /nfs/dbraw/zinc/18/66/17/180186617.db2.gz KORPGIIYLFUEOT-CHWSQXEVSA-N 1 0 292.383 0.755 50 0 CCAARO CCNc1ncc(C(=O)N2CC[C@@H]([NH+](C)C)C2)cn1 ZINC000091649962 180216027 /nfs/dbraw/zinc/21/60/27/180216027.db2.gz DPXPVSILLZKFIQ-LLVKDONJSA-N 1 0 263.345 0.685 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)/C=C/c1cccc(F)c1 ZINC000133756278 350344132 /nfs/dbraw/zinc/34/41/32/350344132.db2.gz DDGXAAJQGUMIFY-AAAGKOELSA-N 1 0 264.300 0.942 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)[C@@]2(C)CCCC[NH2+]2)C1 ZINC000136165631 350416417 /nfs/dbraw/zinc/41/64/17/350416417.db2.gz WIIUUQUUIRNULX-TZMCWYRMSA-N 1 0 267.373 0.646 50 0 CCAARO O=C(NC[C@H]1C[N@@H+]2CCC[C@H]2CO1)c1ccccn1 ZINC000106166531 186104021 /nfs/dbraw/zinc/10/40/21/186104021.db2.gz ROZUEPKSVFPYDU-RYUDHWBXSA-N 1 0 261.325 0.675 50 0 CCAARO Cc1n[nH]cc1C[NH2+]C[C@H]1CN(C2CC2)CCO1 ZINC000106379779 186111688 /nfs/dbraw/zinc/11/16/88/186111688.db2.gz VJSVKXINESKDBO-ZDUSSCGKSA-N 1 0 250.346 0.671 50 0 CCAARO Cn1cc([C@H]2CCC[N@@H+]2C[C@@H](O)CN2CCOCC2)cn1 ZINC000106867215 186144504 /nfs/dbraw/zinc/14/45/04/186144504.db2.gz ZGAGGOGYXGQUKD-LSDHHAIUSA-N 1 0 294.399 0.250 50 0 CCAARO CN1CCO[C@@H](C[NH2+]C[C@@H](O)c2ccccc2)C1 ZINC000106666521 186131082 /nfs/dbraw/zinc/13/10/82/186131082.db2.gz AVYFCIWTWQBXQM-UONOGXRCSA-N 1 0 250.342 0.640 50 0 CCAARO C[C@@H](C(=O)OC(C)(C)C)N1CCN(C(=O)C[NH+](C)C)CC1 ZINC000150991579 350488091 /nfs/dbraw/zinc/48/80/91/350488091.db2.gz KPOICNAEQRUCEC-LBPRGKRZSA-N 1 0 299.415 0.422 50 0 CCAARO CO[C@H]1CCCN(C(=O)C2(OC)CC[NH2+]CC2)C1 ZINC000151893188 350513177 /nfs/dbraw/zinc/51/31/77/350513177.db2.gz XMEGRVMNWILXQW-NSHDSACASA-N 1 0 256.346 0.392 50 0 CCAARO COCC[NH2+]CC(=O)Nc1ccc2c(c1)CCO2 ZINC000092495596 180396965 /nfs/dbraw/zinc/39/69/65/180396965.db2.gz DJGYPEJCFALLNO-UHFFFAOYSA-N 1 0 250.298 0.796 50 0 CCAARO Cc1cccc(C)c1OCCNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000152151623 350520933 /nfs/dbraw/zinc/52/09/33/350520933.db2.gz RKNZMLLOJUFASV-QWHCGFSZSA-N 1 0 278.352 0.521 50 0 CCAARO C[C@@H]1C[C@H](CNS(N)(=O)=O)C[N@@H+]1Cc1ccccc1 ZINC000122114721 187015904 /nfs/dbraw/zinc/01/59/04/187015904.db2.gz PMPPOLPUODHVJS-DGCLKSJQSA-N 1 0 283.397 0.690 50 0 CCAARO COc1cccc(CS(=O)(=O)N2CCC[C@@H]([NH3+])C2)c1 ZINC000122357418 187028889 /nfs/dbraw/zinc/02/88/89/187028889.db2.gz LJLRSTKTZQOLCD-GFCCVEGCSA-N 1 0 284.381 0.948 50 0 CCAARO O=C(N[C@H]1CCC[NH2+]C1)c1ccccc1Cn1cncn1 ZINC000124170460 187125257 /nfs/dbraw/zinc/12/52/57/187125257.db2.gz ZZGYENPFMFGLDT-ZDUSSCGKSA-N 1 0 285.351 0.808 50 0 CCAARO C[C@H]([NH3+])[C@H]1CN(C(=O)Cc2ccccc2F)CCO1 ZINC000195542216 351918652 /nfs/dbraw/zinc/91/86/52/351918652.db2.gz PHPPCKGHEXQWDO-GXFFZTMASA-N 1 0 266.316 0.943 50 0 CCAARO C[NH2+]CC1CCN(S(=O)(=O)c2ccccn2)CC1 ZINC000195555225 351919544 /nfs/dbraw/zinc/91/95/44/351919544.db2.gz UPRCQHKGDABSMJ-UHFFFAOYSA-N 1 0 269.370 0.702 50 0 CCAARO CCCc1cc(N2CC[N@H+](C)[C@@H](C(=O)[O-])C2)nc(C)n1 ZINC000216483760 351941986 /nfs/dbraw/zinc/94/19/86/351941986.db2.gz XIXMWRJCTMOMHG-GFCCVEGCSA-N 1 0 278.356 0.943 50 0 CCAARO CCOc1ccc(C[NH2+]C[C@@H]2CC(C(N)=O)=NO2)cc1 ZINC000225601447 352009952 /nfs/dbraw/zinc/00/99/52/352009952.db2.gz WWODYCYJLJUYTO-LBPRGKRZSA-N 1 0 277.324 0.805 50 0 CCAARO Nc1cccc(C(=O)NCCCCC[NH+]2CCOCC2)n1 ZINC000218887726 351962934 /nfs/dbraw/zinc/96/29/34/351962934.db2.gz BLPSEPWSSLCMFX-UHFFFAOYSA-N 1 0 292.383 0.896 50 0 CCAARO Cc1cc(CC(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)on1 ZINC000218992853 351964205 /nfs/dbraw/zinc/96/42/05/351964205.db2.gz SIBUBJGRWIOTJK-STQMWFEESA-N 1 0 279.340 0.505 50 0 CCAARO Nc1nnc(CCNc2cc(C3CC([NH3+])C3)ncn2)s1 ZINC000219461034 351967736 /nfs/dbraw/zinc/96/77/36/351967736.db2.gz PLXGPCJDMLSKHT-UHFFFAOYSA-N 1 0 291.384 0.770 50 0 CCAARO C[C@@H]1C[C@H](N2CC[NH+](C[C@@H](O)C(C)(C)C)CC2)C(=O)O1 ZINC000229458426 352091469 /nfs/dbraw/zinc/09/14/69/352091469.db2.gz FQAKGBKNALVEGV-FRRDWIJNSA-N 1 0 284.400 0.715 50 0 CCAARO CCCC(=O)N1CCC[C@H](CNC(=O)[C@H]2CCC[NH2+]2)C1 ZINC000132178146 187613343 /nfs/dbraw/zinc/61/33/43/187613343.db2.gz ALZCMSODPXXBAZ-CHWSQXEVSA-N 1 0 281.400 0.893 50 0 CCAARO COc1ccccc1OCCN(C)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000237144919 352246580 /nfs/dbraw/zinc/24/65/80/352246580.db2.gz SMDMXORNUIBRQE-AWEZNQCLSA-N 1 0 294.351 0.521 50 0 CCAARO NC(=O)C[C@@H]1CCCN(C(=O)[C@H]2CCC[C@@H]2[NH3+])C1 ZINC000237833436 352285216 /nfs/dbraw/zinc/28/52/16/352285216.db2.gz CAGOCBQMOMPFPK-DCAQKATOSA-N 1 0 253.346 0.228 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)c2cn(Cc3cccc(F)c3)nn2)C1 ZINC000237852468 352286311 /nfs/dbraw/zinc/28/63/11/352286311.db2.gz RTQAQHAHEYXQBC-LBPRGKRZSA-N 1 0 289.314 0.639 50 0 CCAARO O=C(NCc1nncn1C1CC1)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000238049206 352295945 /nfs/dbraw/zinc/29/59/45/352295945.db2.gz ZCNYIFRDUIMXNQ-AWEZNQCLSA-N 1 0 297.362 0.944 50 0 CCAARO [NH3+]C[C@H]1CCCN1C(=O)c1nnc2ccccc2c1O ZINC000238055311 352296004 /nfs/dbraw/zinc/29/60/04/352296004.db2.gz OZFYZGIUVDVRNH-SECBINFHSA-N 1 0 272.308 0.486 50 0 CCAARO C[NH+](C)[C@@H]1CCN(CC(=O)NCCCc2ccccn2)C1 ZINC000244633330 352310322 /nfs/dbraw/zinc/31/03/22/352310322.db2.gz GBARBWKGBHQLOZ-OAHLLOKOSA-N 1 0 290.411 0.766 50 0 CCAARO c1cn(C2CC2)c(CN2CCN([C@H]3CC[NH2+]C3)CC2)n1 ZINC000244691559 352310506 /nfs/dbraw/zinc/31/05/06/352310506.db2.gz JEZBNPDLWLFDPL-AWEZNQCLSA-N 1 0 275.400 0.698 50 0 CCAARO CC(=O)N1CCCN(c2cc([C@H]3C[C@@H]([NH3+])C3)ncn2)CC1 ZINC000244718919 352311679 /nfs/dbraw/zinc/31/16/79/352311679.db2.gz LTJVMNGTPLXBGL-BETUJISGSA-N 1 0 289.383 0.740 50 0 CCAARO CC[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cnn(C)c1 ZINC000247166179 352401116 /nfs/dbraw/zinc/40/11/16/352401116.db2.gz QUMARUPNGVWXME-RYUDHWBXSA-N 1 0 298.412 0.667 50 0 CCAARO CCNS(=O)(=O)N1C[C@@H]2CCC[N@@H+]2C[C@H]1CC ZINC000246957743 352390538 /nfs/dbraw/zinc/39/05/38/352390538.db2.gz KZWYLFJLUAIBFG-MNOVXSKESA-N 1 0 261.391 0.399 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N[C@H]1CCC[C@@H](C(N)=O)C1 ZINC000246977616 352392218 /nfs/dbraw/zinc/39/22/18/352392218.db2.gz HCAZMJVOVJBPIV-MNOVXSKESA-N 1 0 255.362 0.487 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CC(=O)Nc2ccncc2)C[C@H]1C ZINC000247094792 352398574 /nfs/dbraw/zinc/39/85/74/352398574.db2.gz HVHRISYUIODRGS-OLZOCXBDSA-N 1 0 292.383 0.407 50 0 CCAARO NC(=O)c1ccc(C(=O)N2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)cc1 ZINC000248584445 352447393 /nfs/dbraw/zinc/44/73/93/352447393.db2.gz FXZWGZSKGOIPCZ-RWMBFGLXSA-N 1 0 273.336 0.595 50 0 CCAARO CCNC(=O)N1CC([N@H+](CC)C2CCOCC2)C1 ZINC000257183436 352549125 /nfs/dbraw/zinc/54/91/25/352549125.db2.gz RLKVLYYHIKAIQO-UHFFFAOYSA-N 1 0 255.362 0.901 50 0 CCAARO c1cnc(N2CCOCC2)c(O[C@H]2CC[NH2+]C2)n1 ZINC000257183881 352550225 /nfs/dbraw/zinc/55/02/25/352550225.db2.gz SOPCQEHHKFRLTQ-JTQLQIEISA-N 1 0 250.302 0.054 50 0 CCAARO C[C@@H]1OCC[C@@H]1[NH2+]C[C@H]1CC[C@@H](C(=O)N(C)C)O1 ZINC000252486005 352516856 /nfs/dbraw/zinc/51/68/56/352516856.db2.gz CKOCENJACXPUIT-USZNOCQGSA-N 1 0 256.346 0.389 50 0 CCAARO CNC(=O)[C@@H]1C[N@H+](Cc2cc(C)nn2C)C[C@H]1COC ZINC000257190071 352551351 /nfs/dbraw/zinc/55/13/51/352551351.db2.gz LCORIHJBYRFLMH-WCQYABFASA-N 1 0 280.372 0.169 50 0 CCAARO C[C@H]1CN(C(=O)CCOc2cccc(C(N)=O)c2)CC[NH2+]1 ZINC000155248081 188193080 /nfs/dbraw/zinc/19/30/80/188193080.db2.gz VUNHETHZOUMMAW-NSHDSACASA-N 1 0 291.351 0.375 50 0 CCAARO C[C@@H]1CN(C(=O)CCOc2cccc(C(N)=O)c2)CC[NH2+]1 ZINC000155247973 188193784 /nfs/dbraw/zinc/19/37/84/188193784.db2.gz VUNHETHZOUMMAW-LLVKDONJSA-N 1 0 291.351 0.375 50 0 CCAARO O=C([C@@H]1CC[NH2+]C1)N1CCO[C@@H]([C@H]2CCCO2)C1 ZINC000299739851 354042815 /nfs/dbraw/zinc/04/28/15/354042815.db2.gz SEANTZNMRFDAIM-IJLUTSLNSA-N 1 0 254.330 0.002 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)C2([NH3+])CCCC2)CC1=O ZINC000299749762 354045873 /nfs/dbraw/zinc/04/58/73/354045873.db2.gz LKYUPSULAPUYCY-MXWKQRLJSA-N 1 0 265.357 0.383 50 0 CCAARO Cc1ncc(C(=O)NC2CCN(CC[NH+](C)C)CC2)cn1 ZINC000299763035 354048548 /nfs/dbraw/zinc/04/85/48/354048548.db2.gz XZNFRJXWJDVOQA-UHFFFAOYSA-N 1 0 291.399 0.541 50 0 CCAARO Cc1sc2nc(CNC(=O)[C@@H]3C[C@@H](O)C[NH2+]3)cn2c1C ZINC000299766319 354049276 /nfs/dbraw/zinc/04/92/76/354049276.db2.gz ILMMDCUNLOYVGA-MNOVXSKESA-N 1 0 294.380 0.352 50 0 CCAARO O=C(CCn1cccn1)N[C@H]1COC[C@@H]1[NH+]1CCCCC1 ZINC000299801942 354054287 /nfs/dbraw/zinc/05/42/87/354054287.db2.gz ZEAHVOWBWLUIFJ-KBPBESRZSA-N 1 0 292.383 0.643 50 0 CCAARO O=c1cc(-c2ccc(O)cc2)nc(N2CC[NH2+]CC2)[nH]1 ZINC000299804041 354055846 /nfs/dbraw/zinc/05/58/46/354055846.db2.gz UOYYAUGNVINMDG-UHFFFAOYSA-N 1 0 272.308 0.964 50 0 CCAARO c1cc(C[NH2+]CCc2nnnn2-c2ccccc2)n[nH]1 ZINC000330033274 354287233 /nfs/dbraw/zinc/28/72/33/354287233.db2.gz YOLIQLUMZFYEMH-UHFFFAOYSA-N 1 0 269.312 0.718 50 0 CCAARO Cc1[nH]ccc1C(=O)NC[C@H]1C[N@@H+](C)CCN1C ZINC000408365036 358054693 /nfs/dbraw/zinc/05/46/93/358054693.db2.gz GHQIOWKDSJLFOV-NSHDSACASA-N 1 0 250.346 0.299 50 0 CCAARO Cc1cc(C(=O)N(C)[C@@H]2CC[NH2+]C2)ccc1S(N)(=O)=O ZINC000408513554 358111005 /nfs/dbraw/zinc/11/10/05/358111005.db2.gz XVHIQUUYWHCKCC-LLVKDONJSA-N 1 0 297.380 0.076 50 0 CCAARO CCOC(=O)N1CC[C@@H]([NH2+]CCc2nc(N)cc(=O)[nH]2)C1 ZINC000584887537 359227045 /nfs/dbraw/zinc/22/70/45/359227045.db2.gz FTPCFIXZGKJBGJ-SECBINFHSA-N 1 0 295.343 0.127 50 0 CCAARO CCc1nnc(CNC(=O)CN(C)C2CC[NH2+]CC2)s1 ZINC000584892187 359231720 /nfs/dbraw/zinc/23/17/20/359231720.db2.gz OGCBXZZBSBQZDC-UHFFFAOYSA-N 1 0 297.428 0.401 50 0 CCAARO CN(C)C(=O)c1ccc(C[NH2+][C@@H]2CCNC(=O)CC2)o1 ZINC000584892923 359232716 /nfs/dbraw/zinc/23/27/16/359232716.db2.gz PQEIMSXHRIONQJ-JTQLQIEISA-N 1 0 279.340 0.740 50 0 CCAARO CN(C[C@@H]1CC[N@H+](C)C1(C)C)C(=O)CN1CCOCC1 ZINC000584895676 359235703 /nfs/dbraw/zinc/23/57/03/359235703.db2.gz AORMYXBKCXHTLN-ZDUSSCGKSA-N 1 0 283.416 0.507 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@@H]1CO)c1cncc(O)c1 ZINC000584900078 359240684 /nfs/dbraw/zinc/24/06/84/359240684.db2.gz MCGWPYZYAMONMB-CYBMUJFWSA-N 1 0 293.367 0.754 50 0 CCAARO Cc1nonc1C[NH2+]C1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000584901507 359242023 /nfs/dbraw/zinc/24/20/23/359242023.db2.gz AAOVIVYPVIAMRM-ZDUSSCGKSA-N 1 0 294.355 0.638 50 0 CCAARO C[N@H+](CCO)C1CCN(C(=O)C[C@H]2CCOC2)CC1 ZINC000584902112 359242721 /nfs/dbraw/zinc/24/27/21/359242721.db2.gz KLACNVMCTVGDID-GFCCVEGCSA-N 1 0 270.373 0.328 50 0 CCAARO C[NH+](C)C1(CNC(=O)c2cncc(=O)[nH]2)CCCCC1 ZINC000584903698 359244517 /nfs/dbraw/zinc/24/45/17/359244517.db2.gz HSABNOWVORELKJ-UHFFFAOYSA-N 1 0 278.356 0.764 50 0 CCAARO CC[N@@H+]1CC[C@H](CN(C)C(=O)CN(C)CCOC)C1 ZINC000584884670 359223902 /nfs/dbraw/zinc/22/39/02/359223902.db2.gz QXXYIYDHDRGQJS-CYBMUJFWSA-N 1 0 271.405 0.365 50 0 CCAARO Cc1cc(C(=O)N[C@@H]2C[C@@H](CO)[N@H+](C)C2)c(C)o1 ZINC000219526741 189720317 /nfs/dbraw/zinc/72/03/17/189720317.db2.gz AHFSSBXBVXBQIC-MNOVXSKESA-N 1 0 252.314 0.691 50 0 CCAARO C[C@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1cccn1C ZINC000241588336 189904386 /nfs/dbraw/zinc/90/43/86/189904386.db2.gz PCBRPCYPVJXVPI-WCQYABFASA-N 1 0 285.413 0.785 50 0 CCAARO CC(=O)N(C)CC(=O)N[C@@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000334208432 206193417 /nfs/dbraw/zinc/19/34/17/206193417.db2.gz XILCCUSNFPKDJS-NEPJUHHUSA-N 1 0 253.346 0.208 50 0 CCAARO C[NH2+]CCC(=O)N[C@H](C)c1ccc2c(c1)NC(=O)CO2 ZINC000076445561 184586528 /nfs/dbraw/zinc/58/65/28/184586528.db2.gz PCXXUCNQALQGDW-SECBINFHSA-N 1 0 277.324 0.804 50 0 CCAARO CCC[C@@H]1CN(C(=O)c2c[nH]c(=O)cn2)C[C@H]1[NH+](C)C ZINC000095496785 256880875 /nfs/dbraw/zinc/88/08/75/256880875.db2.gz JPMLKHBXIKHHIK-ZYHUDNBSSA-N 1 0 278.356 0.572 50 0 CCAARO CCC[C@@H]([NH3+])C(=O)N[C@H](CCSC)C(=O)OC ZINC000002172700 388755701 /nfs/dbraw/zinc/75/57/01/388755701.db2.gz VBKZYWWMOVNWTB-RKDXNWHRSA-N 1 0 262.375 0.525 50 0 CCAARO COc1cccc(NC(=O)C(=O)NCC[NH+](C)C)c1 ZINC000002950568 388756663 /nfs/dbraw/zinc/75/66/63/388756663.db2.gz MITXIMIMVNRHIC-UHFFFAOYSA-N 1 0 265.313 0.312 50 0 CCAARO COC(=O)[C@H](CN1CC[NH+](C)CC1)[C@@H](O)c1ccncc1 ZINC000022924171 388798508 /nfs/dbraw/zinc/79/85/08/388798508.db2.gz PMPOLYPXINZKOK-KGLIPLIRSA-N 1 0 293.367 0.152 50 0 CCAARO CNC(=O)C(=O)NCC1CC[NH+](Cc2cccs2)CC1 ZINC000022999684 388799989 /nfs/dbraw/zinc/79/99/89/388799989.db2.gz URJBYHYQVZRQKH-UHFFFAOYSA-N 1 0 295.408 0.822 50 0 CCAARO CC(C)[C@@H]([NH2+]CC(=O)N1CCNC(=O)C1)c1ccccc1 ZINC000024241709 388807763 /nfs/dbraw/zinc/80/77/63/388807763.db2.gz HXMLCYRLOVOWMM-MRXNPFEDSA-N 1 0 289.379 0.932 50 0 CCAARO C[C@@H]1C[N@@H+](CCCNc2ccc3nnnn3n2)C[C@H](C)O1 ZINC000025151850 388812237 /nfs/dbraw/zinc/81/22/37/388812237.db2.gz AAKWZWFWCWSWAI-PHIMTYICSA-N 1 0 291.359 0.431 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCCC[C@H]1C[NH3+] ZINC000044556664 388871399 /nfs/dbraw/zinc/87/13/99/388871399.db2.gz SJNUXEOVJCEGHB-JTQLQIEISA-N 1 0 272.374 0.528 50 0 CCAARO CC1CC[NH+](CCCNC(=O)CN2CSCC2=O)CC1 ZINC000048311651 388888634 /nfs/dbraw/zinc/88/86/34/388888634.db2.gz ZTKGZKUCBKJZIZ-UHFFFAOYSA-N 1 0 299.440 0.758 50 0 CCAARO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cccnc1 ZINC000072282356 388960878 /nfs/dbraw/zinc/96/08/78/388960878.db2.gz ONDADLCNZLLWQH-NWDGAFQWSA-N 1 0 281.381 0.939 50 0 CCAARO O[C@@H]1CCC[N@@H+](C2CCN(Cc3ncc[nH]3)CC2)C1 ZINC000072432998 388963798 /nfs/dbraw/zinc/96/37/98/388963798.db2.gz PDWUAUGBHSAMGE-CYBMUJFWSA-N 1 0 264.373 0.831 50 0 CCAARO Cc1nn(C)c2nc(C)nc(NC[C@@H]3CC[NH2+]C[C@H]3O)c12 ZINC000072454239 388964982 /nfs/dbraw/zinc/96/49/82/388964982.db2.gz NLPSADLHECNEDR-WDEREUQCSA-N 1 0 290.371 0.362 50 0 CCAARO Cc1cnn([C@H](C)[C@H](C)[NH2+]CC(=O)N2CCO[C@H](C)C2)c1 ZINC000069592269 388950955 /nfs/dbraw/zinc/95/09/55/388950955.db2.gz SJFMNERLDTXCBT-HZSPNIEDSA-N 1 0 294.399 0.978 50 0 CCAARO C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C[C@H](O)C(C)(C)C)CC1 ZINC000075603837 388983972 /nfs/dbraw/zinc/98/39/72/388983972.db2.gz ZHPGYPKZLMATAX-KBPBESRZSA-N 1 0 297.443 0.632 50 0 CCAARO CCOC[C@@H](O)C[N@@H+]1CCC[C@H](C(=O)N2CCCC2)C1 ZINC000079099953 388993678 /nfs/dbraw/zinc/99/36/78/388993678.db2.gz WGCZQURPWKONMU-KBPBESRZSA-N 1 0 284.400 0.718 50 0 CCAARO C[C@H]([C@H](C)S(C)(=O)=O)[N@H+](C)CCCCCO ZINC000079100377 388993823 /nfs/dbraw/zinc/99/38/23/388993823.db2.gz SAWXFNBKRDYKMY-MNOVXSKESA-N 1 0 251.392 0.902 50 0 CCAARO COc1ccc(C)cc1S(=O)(=O)NC1C[NH2+]C1 ZINC000090289349 389021040 /nfs/dbraw/zinc/02/10/40/389021040.db2.gz BTAIZJUECRJNJU-UHFFFAOYSA-N 1 0 256.327 0.254 50 0 CCAARO O=C1CN(C2CC[NH2+]CC2)C(=O)C[C@@H](c2ccccc2)N1 ZINC000091689964 389023960 /nfs/dbraw/zinc/02/39/60/389023960.db2.gz LCVYOUXZTKQOKS-AWEZNQCLSA-N 1 0 287.363 0.828 50 0 CCAARO Cc1ccncc1NC(=O)C(=O)NC[C@@H](C)[N@H+](C)C1CC1 ZINC000096410754 389060631 /nfs/dbraw/zinc/06/06/31/389060631.db2.gz NNQCYHFYNCHFOA-LLVKDONJSA-N 1 0 290.367 0.927 50 0 CCAARO C[N@H+](CCCS(N)(=O)=O)C[C@@H](O)c1ccc(F)cc1 ZINC000096424633 389061297 /nfs/dbraw/zinc/06/12/97/389061297.db2.gz BRVPKQRVJSYUIE-GFCCVEGCSA-N 1 0 290.360 0.470 50 0 CCAARO CC(C)NC(=O)CCN1CC[N@H+](C[C@H](C)O)[C@@H](C)C1 ZINC000106868127 389094374 /nfs/dbraw/zinc/09/43/74/389094374.db2.gz NMCOIWJBXNMENL-STQMWFEESA-N 1 0 271.405 0.288 50 0 CCAARO c1cc(N2C[C@@H]3C[N@@H+]4CCCC[C@@H]4[C@@H]3C2)nn2nnnc12 ZINC000095400848 389040961 /nfs/dbraw/zinc/04/09/61/389040961.db2.gz UUOKFHYIBKLPCE-QJPTWQEYSA-N 1 0 285.355 0.440 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)[C@H]2COc3ccccc3C2)CCO1 ZINC000110539620 389101837 /nfs/dbraw/zinc/10/18/37/389101837.db2.gz ZTKGMZYCNJFBCI-CHWSQXEVSA-N 1 0 276.336 0.424 50 0 CCAARO Cc1cc(CN(C)C(=O)CN2CC[C@H]([NH+](C)C)C2)on1 ZINC000215077844 389131803 /nfs/dbraw/zinc/13/18/03/389131803.db2.gz WWGMZWICYJRKQM-LBPRGKRZSA-N 1 0 280.372 0.577 50 0 CCAARO NC(=O)C[C@@H]1CCCN(C(=O)C2(C[NH3+])CCCC2)C1 ZINC000238000915 389198307 /nfs/dbraw/zinc/19/83/07/389198307.db2.gz JGYIUBAOTPXBAO-NSHDSACASA-N 1 0 267.373 0.620 50 0 CCAARO C[C@H](C(=O)NCCNC(=O)N(C)C)[NH+]1[C@H](C)CC[C@H]1C ZINC000248405990 389245291 /nfs/dbraw/zinc/24/52/91/389245291.db2.gz BNNLSLGYAYYWCQ-IJLUTSLNSA-N 1 0 284.404 0.635 50 0 CCAARO C[C@@H]1CCCN(C(=O)[C@@H]2CCCN(C(N)=O)C2)[C@H]1C[NH3+] ZINC000156949414 389329235 /nfs/dbraw/zinc/32/92/35/389329235.db2.gz MPKUHONBWMSGFC-UTUOFQBUSA-N 1 0 282.388 0.363 50 0 CCAARO C[C@@H](C(=O)N(C)CC[N@H+](C)C1CC1)[C@H]1CCC(=O)N1 ZINC000408522114 389374179 /nfs/dbraw/zinc/37/41/79/389374179.db2.gz DBDCHRGINTVUKJ-ZYHUDNBSSA-N 1 0 267.373 0.454 50 0 CCAARO C[C@@H](CNC(=O)c1ccc[nH]c1=O)C[NH+]1CCN(C)CC1 ZINC000265148088 389357996 /nfs/dbraw/zinc/35/79/96/389357996.db2.gz XXDVBBTWLDQSIL-LBPRGKRZSA-N 1 0 292.383 0.401 50 0 CCAARO COCCn1cncc1CNC(=O)[C@@H](C)[NH+](C)C ZINC000426359852 389663657 /nfs/dbraw/zinc/66/36/57/389663657.db2.gz NLEKPXDQZVOXTK-SNVBAGLBSA-N 1 0 254.334 0.096 50 0 CCAARO CC[N@@H+]1CCC[C@H](C(=O)NCCn2ccnn2)C1 ZINC000426517565 389670687 /nfs/dbraw/zinc/67/06/87/389670687.db2.gz JYYPRFQXRUGRSU-NSHDSACASA-N 1 0 251.334 0.126 50 0 CCAARO C[C@@H](C(=O)NCc1nc(-c2ncccn2)no1)[NH+](C)C ZINC000426510175 389670717 /nfs/dbraw/zinc/67/07/17/389670717.db2.gz RRIDCSDUSUHVRL-QMMMGPOBSA-N 1 0 276.300 0.093 50 0 CCAARO C[N@@H+]1Cc2ccccc2C[C@H]1CNC(=O)Cn1ccnn1 ZINC000426658474 389675638 /nfs/dbraw/zinc/67/56/38/389675638.db2.gz REJYNHZPZCSCHU-AWEZNQCLSA-N 1 0 285.351 0.451 50 0 CCAARO CC(C)CNc1cc([C@H]2CCOC2)nc(NCCO)n1 ZINC000426737509 389677793 /nfs/dbraw/zinc/67/77/93/389677793.db2.gz MWKWJSBDOANREY-NSHDSACASA-N 1 0 280.372 0.296 50 0 CCAARO O[C@H]1CCN(c2ncnc3sc4c(c32)CC[NH2+]C4)C1 ZINC000065374745 285366956 /nfs/dbraw/zinc/36/69/56/285366956.db2.gz OKIREQQQYLEVHV-QMMMGPOBSA-N 1 0 276.365 0.908 50 0 CCAARO O=C(NCCc1ccccn1)[C@H]1C[N@@H+]2CCC[C@H]2CO1 ZINC000585120731 390357724 /nfs/dbraw/zinc/35/77/24/390357724.db2.gz GFDZHKMXSLUEDM-UONOGXRCSA-N 1 0 275.352 0.604 50 0 CCAARO CC1(C)C[C@H](O)CCN(C(=O)[C@H]2C[N@@H+]3CCC[C@@H]3CO2)C1 ZINC000585132213 390358407 /nfs/dbraw/zinc/35/84/07/390358407.db2.gz QOIYZLJWSYZBGQ-MGPQQGTHSA-N 1 0 296.411 0.859 50 0 CCAARO CNC(=O)c1ccc(NC(=O)N(C)CC[NH3+])c(OC)c1 ZINC000528697005 390769366 /nfs/dbraw/zinc/76/93/66/390769366.db2.gz JBKDYKXOAWVVRV-UHFFFAOYSA-N 1 0 280.328 0.477 50 0 CCAARO COCCNC(=O)NCC1CC[NH+]([C@H]2CCOC2)CC1 ZINC000575608570 390843309 /nfs/dbraw/zinc/84/33/09/390843309.db2.gz UIFYHMOMFRLDSR-ZDUSSCGKSA-N 1 0 285.388 0.433 50 0 CCAARO COc1cccc(OC)c1CC(=O)N1CC[C@H]([NH3+])C1 ZINC000132517713 533623456 /nfs/dbraw/zinc/62/34/56/533623456.db2.gz DZIHYBMTLPJGTF-JTQLQIEISA-N 1 0 264.325 0.806 50 0 CCAARO C[NH2+]C[C@H](C)C(=O)N1CCO[C@](C)(c2cnn(C)c2)C1 ZINC000237303658 131022296 /nfs/dbraw/zinc/02/22/96/131022296.db2.gz QEOSQRXJRCNCMZ-FZMZJTMJSA-N 1 0 280.372 0.350 50 0 CCAARO [NH3+]C[C@H]1CCCN1C(=O)Cc1cn2ccccc2n1 ZINC000238039903 131074291 /nfs/dbraw/zinc/07/42/91/131074291.db2.gz LIKSDJXVVRCAGF-GFCCVEGCSA-N 1 0 258.325 0.827 50 0 CCAARO O=C(CN1CC[C@H]2CC[C@@H](C1)[NH2+]2)NC[C@H]1CCCO1 ZINC000252686484 131135763 /nfs/dbraw/zinc/13/57/63/131135763.db2.gz JWMCKONUAQZXDH-FRRDWIJNSA-N 1 0 267.373 0.108 50 0 CCAARO Cc1nc(N)ncc1C(=O)N1C[C@@H]2CC[N@@H+](C)[C@@H]2C1 ZINC000222446246 397435827 /nfs/dbraw/zinc/43/58/27/397435827.db2.gz YRCXVKMYKZKTRB-GXSJLCMTSA-N 1 0 261.329 0.143 50 0 CCAARO C[C@@H]1CN(C)CCN1C(=O)[C@H]1CS[C@@]2(C)CCC(=O)N12 ZINC000344337128 397460040 /nfs/dbraw/zinc/46/00/40/397460040.db2.gz DMQNCFCYPADQGJ-GYSYKLTISA-N 1 0 297.424 0.603 50 0 CCAARO Cc1nccnc1N1C[C@@H](C)[N@H+](CCO)[C@@H](C)C1 ZINC000649462063 397614972 /nfs/dbraw/zinc/61/49/72/397614972.db2.gz LHCNZHOGHVHJOU-PHIMTYICSA-N 1 0 250.346 0.676 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)N1CCO[C@@H]([C@H]2CCCO2)C1 ZINC000237306881 286672530 /nfs/dbraw/zinc/67/25/30/286672530.db2.gz LBCOABMICYISHO-QJPTWQEYSA-N 1 0 288.413 0.473 50 0 CCAARO CCS(=O)(=O)NCC[NH2+][C@@H](C)[C@H]1CCCO1 ZINC000097108735 286686962 /nfs/dbraw/zinc/68/69/62/286686962.db2.gz VDTRFPUJQLGLGA-VHSXEESVSA-N 1 0 250.364 0.083 50 0 CCAARO CCCOc1ccc(N2C(=O)C[C@H]([NH2+]CCO)C2=O)cc1 ZINC000002230476 169782519 /nfs/dbraw/zinc/78/25/19/169782519.db2.gz YAJBHADAJJWQAW-ZDUSSCGKSA-N 1 0 292.335 0.689 50 0 CCAARO Cc1ccc(S(=O)(=O)N[C@@H](CCCC[NH3+])C(N)=O)cc1 ZINC000003874368 169918587 /nfs/dbraw/zinc/91/85/87/169918587.db2.gz VXJGTHYSPVFPJE-LBPRGKRZSA-N 1 0 299.396 0.256 50 0 CCAARO COc1ccc(S(=O)(=O)N2CCO[C@@H](C[NH3+])C2)cc1 ZINC000011887506 170452910 /nfs/dbraw/zinc/45/29/10/170452910.db2.gz SOTUFPWGOFEGIP-NSHDSACASA-N 1 0 286.353 0.043 50 0 CCAARO [NH3+]CC(=O)Nc1cccc(N2CCCCS2(=O)=O)c1 ZINC000011953557 170461267 /nfs/dbraw/zinc/46/12/67/170461267.db2.gz PHEVBCFUIGYGOJ-UHFFFAOYSA-N 1 0 283.353 0.514 50 0 CCAARO Nc1n[nH]c(C(=O)N2CC[NH2+]CC2)c1-c1ccccc1 ZINC000534592793 411828723 /nfs/dbraw/zinc/82/87/23/411828723.db2.gz NVAKRNILYKWSIP-UHFFFAOYSA-N 1 0 271.324 0.704 50 0 CCAARO Nc1nc(CCNC(=O)C2CC[NH2+]CC2)cs1 ZINC000534629883 411829600 /nfs/dbraw/zinc/82/96/00/411829600.db2.gz WWKFRDRFNFUUOU-UHFFFAOYSA-N 1 0 254.359 0.384 50 0 CCAARO CCc1c(C)nc(C)nc1NC[C@H](O)C[NH+](C)C ZINC000534660504 411829671 /nfs/dbraw/zinc/82/96/71/411829671.db2.gz AAPBLOZFHPIVEF-NSHDSACASA-N 1 0 252.362 0.990 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1C(=O)NCc1csc(N)n1 ZINC000584888478 411833965 /nfs/dbraw/zinc/83/39/65/411833965.db2.gz OMSWPTPPVRTZAT-SECBINFHSA-N 1 0 254.359 0.826 50 0 CCAARO Nc1nc(C(=O)NCCC[N@@H+]2CCCC[C@H]2CO)cs1 ZINC000584891776 411834187 /nfs/dbraw/zinc/83/41/87/411834187.db2.gz DWEJKIQWLIRBLJ-JTQLQIEISA-N 1 0 298.412 0.692 50 0 CCAARO OCc1cn(CC2CC[NH+]([C@H]3CCSC3)CC2)nn1 ZINC000020206380 171071136 /nfs/dbraw/zinc/07/11/36/171071136.db2.gz UXRYDKPDVDOPHL-ZDUSSCGKSA-N 1 0 282.413 0.988 50 0 CCAARO COc1ccccc1NC(=O)CCN1CC[NH2+]CC1 ZINC000020270123 171126223 /nfs/dbraw/zinc/12/62/23/171126223.db2.gz GQQNIUQMNASGCR-UHFFFAOYSA-N 1 0 263.341 0.929 50 0 CCAARO O=C(NCCc1ccc(F)cc1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000020433943 171199003 /nfs/dbraw/zinc/19/90/03/171199003.db2.gz HTSFXVSWVVLVBT-VXGBXAGGSA-N 1 0 252.289 0.207 50 0 CCAARO CN1N=C(C(=O)NC[C@@H]2CC[N@@H+](C3CC3)C2)CCC1=O ZINC000040522678 174311088 /nfs/dbraw/zinc/31/10/88/174311088.db2.gz LXSDSKUYKWLJOY-JTQLQIEISA-N 1 0 278.356 0.195 50 0 CCAARO CS(=O)(=O)CCC(=O)N1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000662778020 414785377 /nfs/dbraw/zinc/78/53/77/414785377.db2.gz KUCIJZHJYPHCPD-LBPRGKRZSA-N 1 0 274.386 0.023 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)NC[C@H]1CCCC[NH2+]1 ZINC000044492993 175181126 /nfs/dbraw/zinc/18/11/26/175181126.db2.gz FEINKNSPMYSMOO-LLVKDONJSA-N 1 0 286.401 0.457 50 0 CCAARO COc1ccc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)cc1F ZINC000050242081 175512487 /nfs/dbraw/zinc/51/24/87/175512487.db2.gz PHLKAWPGPMTNKU-MRVPVSSYSA-N 1 0 274.317 0.556 50 0 CCAARO C[NH+]1CCN(CCNC(=O)CC2CCCC2)CC1 ZINC000058323322 175618131 /nfs/dbraw/zinc/61/81/31/175618131.db2.gz HZVDHBVHSALQSB-UHFFFAOYSA-N 1 0 253.390 0.930 50 0 CCAARO CS(=O)(=O)NC1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000065491667 175743271 /nfs/dbraw/zinc/74/32/71/175743271.db2.gz VQHUSAGXEREVGK-JTQLQIEISA-N 1 0 262.375 0.037 50 0 CCAARO Cn1c(=O)c2ccccc2n(CCC[NH+](C)C)c1=O ZINC000071279837 176108038 /nfs/dbraw/zinc/10/80/38/176108038.db2.gz YYZZRBBIRIKESU-UHFFFAOYSA-N 1 0 261.325 0.652 50 0 CCAARO C[NH+](C)Cc1ccc([C@@H]2CCCN2C(=O)C(N)=O)cc1 ZINC000071752615 176260189 /nfs/dbraw/zinc/26/01/89/176260189.db2.gz BCQZOKHZQVDVBK-ZDUSSCGKSA-N 1 0 275.352 0.897 50 0 CCAARO C[C@@H]1C[N@@H+](C[C@H](O)CN2CC(n3cccn3)C2)C[C@H](C)O1 ZINC000071877081 176286390 /nfs/dbraw/zinc/28/63/90/176286390.db2.gz GZLZNAIWEVPBMG-GUTXKFCHSA-N 1 0 294.399 0.210 50 0 CCAARO O=C(CN1CCC[C@@H]([NH+]2CCCCC2)C1)N1CCOCC1 ZINC000071886754 176290295 /nfs/dbraw/zinc/29/02/95/176290295.db2.gz USXLIRNIQIEVJG-OAHLLOKOSA-N 1 0 295.427 0.796 50 0 CCAARO O=C(C[C@@H]1C[NH2+]CCO1)NCc1cnn2ccccc12 ZINC000072128970 176321088 /nfs/dbraw/zinc/32/10/88/176321088.db2.gz JYJMCXRZMDYEPC-GFCCVEGCSA-N 1 0 274.324 0.329 50 0 CCAARO O=C(c1cnsn1)N1CCC([NH+]2CCC(O)CC2)CC1 ZINC000072152017 176327419 /nfs/dbraw/zinc/32/74/19/176327419.db2.gz QMUNFEUJZMUASB-UHFFFAOYSA-N 1 0 296.396 0.599 50 0 CCAARO Cc1nc[nH]c1CSCCNC(=O)[C@@H]1C[NH2+]CCO1 ZINC000072153423 176327966 /nfs/dbraw/zinc/32/79/66/176327966.db2.gz VOJCGOICAGATNY-NSHDSACASA-N 1 0 284.385 0.056 50 0 CCAARO O=C([O-])C[NH+]1CCN(C[C@@H]2CCC[N@@H+]3CCCC[C@H]23)CC1 ZINC000072163516 176330808 /nfs/dbraw/zinc/33/08/08/176330808.db2.gz XBZNWONLUFQEPZ-LSDHHAIUSA-N 1 0 295.427 0.953 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCCN(C(=O)Cc2cccnc2)C1 ZINC000072168053 176331492 /nfs/dbraw/zinc/33/14/92/176331492.db2.gz WXSHRMAFSXCUSF-HNNXBMFYSA-N 1 0 277.368 0.539 50 0 CCAARO O=C(NC[C@@]1(O)CC[NH2+]C1)c1ncoc1-c1ccccc1 ZINC000072172998 176333673 /nfs/dbraw/zinc/33/36/73/176333673.db2.gz HUBHESWKEQLTNQ-OAHLLOKOSA-N 1 0 287.319 0.796 50 0 CCAARO CC[C@H](CN1C(=O)NC2(CC[NH2+]CC2)C1=O)n1cccn1 ZINC000077321595 177252297 /nfs/dbraw/zinc/25/22/97/177252297.db2.gz NEGRNNWYRNTRCU-LLVKDONJSA-N 1 0 291.355 0.508 50 0 CCAARO O[C@]1(CN2CCC(Nc3ncccn3)CC2)CC[NH2+]C1 ZINC000077340730 177254609 /nfs/dbraw/zinc/25/46/09/177254609.db2.gz USCJTYSLONEVNW-CQSZACIVSA-N 1 0 277.372 0.077 50 0 CCAARO Cc1ccc(CC[NH2+]C[C@@]2(O)CNCCOC2)o1 ZINC000077504436 177276198 /nfs/dbraw/zinc/27/61/98/177276198.db2.gz IHTZEYLNGHVOBJ-CYBMUJFWSA-N 1 0 254.330 0.071 50 0 CCAARO Cc1nocc1Cn1cc(O[C@@H]2COC[C@@H]2[NH3+])cn1 ZINC000685942329 545871057 /nfs/dbraw/zinc/87/10/57/545871057.db2.gz IPEJYJNEPNVGBT-NWDGAFQWSA-N 1 0 264.285 0.333 50 0 CCAARO CC[N@@H+]1C[C@H](NC(=O)c2[nH]nc(N)c2Cl)[C@@H](OC)C1 ZINC000534655911 420412372 /nfs/dbraw/zinc/41/23/72/420412372.db2.gz NDSCMAPFBMZKRY-BQBZGAKWSA-N 1 0 287.751 0.094 50 0 CCAARO COC[C@H](O)C[N@@H+]1CCNC(=O)C[C@@H]1c1ccccc1 ZINC000126506396 277264266 /nfs/dbraw/zinc/26/42/66/277264266.db2.gz MALYCLCLBLRVGZ-ZIAGYGMSSA-N 1 0 278.352 0.557 50 0 CCAARO C[C@@H]1CCCN(C(=O)c2ccc(C(N)=O)nc2)[C@H]1C[NH3+] ZINC000156972950 278477430 /nfs/dbraw/zinc/47/74/30/278477430.db2.gz SJQODZLRMVMNHS-SKDRFNHKSA-N 1 0 276.340 0.380 50 0 CCAARO C[C@@H]1[NH2+][C@@]2(c3ccccc3N(C)C2=O)[C@H]2C(=O)N(C)C(=O)[C@@H]12 ZINC000247944947 279038373 /nfs/dbraw/zinc/03/83/73/279038373.db2.gz HTEHFYRUWUGBHN-YIPACVIGSA-N 1 0 299.330 0.081 50 0 CCAARO C[C@@H]1CN(C[C@H]2CCC[N@@H+]2CC(=O)NC2CC2)C[C@H](C)O1 ZINC000229690809 288204481 /nfs/dbraw/zinc/20/44/81/288204481.db2.gz UOPWRSSNPLZIBD-VNHYZAJKSA-N 1 0 295.427 0.839 50 0 CCAARO Cc1cc(N2C[C@H](O)[C@@H](OC(C)C)C2)nc(N)[nH+]1 ZINC000092081216 280588711 /nfs/dbraw/zinc/58/87/11/280588711.db2.gz VLALZVUEOOMUIS-UWVGGRQHSA-N 1 0 252.318 0.342 50 0 CCAARO CC(C)Cc1cc(CNC(=O)[C@@H]2C[NH2+]CCO2)on1 ZINC000534577174 328310526 /nfs/dbraw/zinc/31/05/26/328310526.db2.gz HYXSKMOCHXZTBL-LBPRGKRZSA-N 1 0 267.329 0.478 50 0 CCAARO [NH3+]C[C@H]1CCN(C(=O)CCN2CCCCCC2=O)C1 ZINC000534580446 328311612 /nfs/dbraw/zinc/31/16/12/328311612.db2.gz NJCDOXYIBHWIAM-GFCCVEGCSA-N 1 0 267.373 0.586 50 0 CCAARO Cc1cc(=O)c(C(=O)N(C)C[C@@H]2CCC[NH2+]C2)cn1C ZINC000534582617 328312564 /nfs/dbraw/zinc/31/25/64/328312564.db2.gz SPOBCVCONFHVHF-GFCCVEGCSA-N 1 0 277.368 0.765 50 0 CCAARO O=C(N[C@H]1C[NH2+]CC[C@H]1O)c1cccc2cc[nH]c21 ZINC000534593108 328318880 /nfs/dbraw/zinc/31/88/80/328318880.db2.gz YSZGLEIWPUZISQ-NWDGAFQWSA-N 1 0 259.309 0.621 50 0 CCAARO O=C(CCCc1ccc(F)cc1)N[C@H]1C[NH2+]CC[C@H]1O ZINC000534633556 328332535 /nfs/dbraw/zinc/33/25/35/328332535.db2.gz HIQLQTMQLDSSJK-UONOGXRCSA-N 1 0 280.343 0.987 50 0 CCAARO CCCc1cc(CNC(=O)[C@@H]2C[NH2+]CCO2)on1 ZINC000534640045 328335810 /nfs/dbraw/zinc/33/58/10/328335810.db2.gz FKEHTNLCWPONFN-NSHDSACASA-N 1 0 253.302 0.232 50 0 CCAARO O=C(NC[C@H]1CC[C@H](CO)CC1)C1CC[NH2+]CC1 ZINC000534654350 328338792 /nfs/dbraw/zinc/33/87/92/328338792.db2.gz DVLOGDZRSFFQFD-HAQNSBGRSA-N 1 0 254.374 0.901 50 0 CCAARO COc1ccc(Cl)cc1NC(=O)N[C@@H]1C[NH2+]C[C@H]1O ZINC000534655218 328339656 /nfs/dbraw/zinc/33/96/56/328339656.db2.gz KXYSFVZGBCOSBX-NXEZZACHSA-N 1 0 285.731 0.803 50 0 CCAARO O=c1[nH]c2cc(S(=O)(=O)N3CCC[NH2+]CC3)ccc2o1 ZINC000534657131 328340699 /nfs/dbraw/zinc/34/06/99/328340699.db2.gz INBLOOVYTWQDJZ-UHFFFAOYSA-N 1 0 297.336 0.517 50 0 CCAARO CO[C@H]1COC[C@@H]1[NH2+]C1CCN(C(=O)C2CCC2)CC1 ZINC000534675209 328347269 /nfs/dbraw/zinc/34/72/69/328347269.db2.gz HAHLQTUVJIQDQF-KBPBESRZSA-N 1 0 282.384 0.781 50 0 CCAARO Cc1ccc(C)c(CC(=O)N[C@@H]2CC[NH2+]C[C@H]2O)c1 ZINC000534673845 328349060 /nfs/dbraw/zinc/34/90/60/328349060.db2.gz VRDMTNFGPBTXGB-ZIAGYGMSSA-N 1 0 262.353 0.685 50 0 CCAARO CC(C)NC(=O)Cn1ccnc1-c1cc2n(n1)CC[NH2+]C2 ZINC000072438832 327110755 /nfs/dbraw/zinc/11/07/55/327110755.db2.gz KQFQKUHSNXIYPF-UHFFFAOYSA-N 1 0 288.355 0.374 50 0 CCAARO CCNc1cc(N2CCN(C(C)=O)CC2)nc(C)[nH+]1 ZINC000067629466 520274310 /nfs/dbraw/zinc/27/43/10/520274310.db2.gz TZYUFDBQKKMKSK-UHFFFAOYSA-N 1 0 263.345 0.885 50 0 CCAARO CC[N@@H+]1CCCC[C@@H]1CNc1nccnc1C(N)=O ZINC000585092842 545102581 /nfs/dbraw/zinc/10/25/81/545102581.db2.gz PYHJWTJGCNQPFE-SNVBAGLBSA-N 1 0 263.345 0.862 50 0 CCAARO OCCC1(C[NH2+]C2CCN([C@H]3CCOC3)CC2)CC1 ZINC000585091206 545102644 /nfs/dbraw/zinc/10/26/44/545102644.db2.gz JOMIHZGNCGTSOO-AWEZNQCLSA-N 1 0 268.401 0.992 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CCC[C@@H](Cc2nccn2C)C1 ZINC000157534881 524985509 /nfs/dbraw/zinc/98/55/09/524985509.db2.gz DWEJJUOJGUACOD-MNOVXSKESA-N 1 0 250.346 0.548 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CCCN(C(=O)CN2CCCCC2=O)C1 ZINC000156436502 525009995 /nfs/dbraw/zinc/00/99/95/525009995.db2.gz RBQAHGOIYKURDD-VXGBXAGGSA-N 1 0 267.373 0.585 50 0 CCAARO Cc1ncn(C)c1C(=O)N[C@@H]1CCC[C@H]1[NH+](C)C ZINC000670446894 545235502 /nfs/dbraw/zinc/23/55/02/545235502.db2.gz IRLFMKLIXFEFMG-GHMZBOCLSA-N 1 0 250.346 0.941 50 0 CCAARO O=C(N1CCOCC1)N1CCC([NH2+][C@@H]2CCOC2)CC1 ZINC000670435717 545234682 /nfs/dbraw/zinc/23/46/82/545234682.db2.gz JSVOTFUMERNFEJ-CYBMUJFWSA-N 1 0 283.372 0.282 50 0 CCAARO O=C1CCCN1CC[NH+]1CCC(O)(c2ccccn2)CC1 ZINC000670438224 545235064 /nfs/dbraw/zinc/23/50/64/545235064.db2.gz KAKUXGCSCMJTBV-UHFFFAOYSA-N 1 0 289.379 0.987 50 0 CCAARO NC(=O)c1cncc(N2CC[NH+](CC3CCCC3)CC2)n1 ZINC000670448673 545235740 /nfs/dbraw/zinc/23/57/40/545235740.db2.gz YCTZPKCIUYSQOL-UHFFFAOYSA-N 1 0 289.383 0.888 50 0 CCAARO CC[NH+]1CCN(CC(=O)N2CCC[C@@H](CCOC)C2)CC1 ZINC000670450941 545235875 /nfs/dbraw/zinc/23/58/75/545235875.db2.gz SHIDHUAZDSYMNL-HNNXBMFYSA-N 1 0 297.443 0.899 50 0 CCAARO CO[C@@H]1CS(=O)(=O)C[C@H]1[NH2+]C1CSCCSC1 ZINC000670455861 545236305 /nfs/dbraw/zinc/23/63/05/545236305.db2.gz XKCWSIRGBBQEDO-NXEZZACHSA-N 1 0 297.467 0.237 50 0 CCAARO NC(=O)c1ccc(N2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)nc1 ZINC000670468948 545236887 /nfs/dbraw/zinc/23/68/87/545236887.db2.gz NIOMIKVIQVENEN-STQMWFEESA-N 1 0 290.367 0.216 50 0 CCAARO CN1C[C@@]2(CC[N@@H+](C3CCOCC3)C2)OCC1=O ZINC000670467824 545236964 /nfs/dbraw/zinc/23/69/64/545236964.db2.gz ARXIQGDYETXGRR-CYBMUJFWSA-N 1 0 254.330 0.099 50 0 CCAARO [NH3+]CCn1cc(C(=O)NCCc2c[nH]c3ccccc23)nn1 ZINC000077436676 534972049 /nfs/dbraw/zinc/97/20/49/534972049.db2.gz HEMMOVJWYCUWAJ-UHFFFAOYSA-N 1 0 298.350 0.691 50 0 CCAARO CC(=O)c1ccc(S(N)(=O)=O)cc1NC[C@@H](C)[NH+](C)C ZINC000952992721 614255426 /nfs/dbraw/zinc/25/54/26/614255426.db2.gz RTIQMGGVDMZPHP-SECBINFHSA-N 1 0 299.396 0.899 50 0 CCAARO CC[C@H](O)C[NH+]1CCC(CNC(=O)c2ccnnc2)CC1 ZINC000952965399 615826846 /nfs/dbraw/zinc/82/68/46/615826846.db2.gz HAPPHTRZPLRYIE-AWEZNQCLSA-N 1 0 292.383 0.689 50 0 CCAARO CCc1cnc(N)nc1N1C[C@H]2[C@H](C[NH+](C)C)[C@H]2C1 ZINC000101951912 622711173 /nfs/dbraw/zinc/71/11/73/622711173.db2.gz JJAMVGQBBYTCHG-CNDDSTCGSA-N 1 0 261.373 0.865 50 0 CCAARO CC[NH+](CC)[C@@H]1CCN(CCn2cc[nH]c2=O)C1 ZINC000244734447 630843659 /nfs/dbraw/zinc/84/36/59/630843659.db2.gz NFQCLGFKDQGKQJ-GFCCVEGCSA-N 1 0 252.362 0.593 50 0 CCAARO C[NH+](C)[C@H]1CCN(CC(=O)NCc2[nH]nc3c2CCC3)C1 ZINC000299762802 632866678 /nfs/dbraw/zinc/86/66/78/632866678.db2.gz YFRJJSFJLNUXEU-NSHDSACASA-N 1 0 291.399 0.151 50 0 CCAARO Cc1nc(N2CC[NH+](CC3CCOCC3)CC2)n[nH]1 ZINC000874434850 638024166 /nfs/dbraw/zinc/02/41/66/638024166.db2.gz GCWCETUHXUVJPD-UHFFFAOYSA-N 1 0 265.361 0.662 50 0 CCAARO Cc1ncc(CNCCC[N@@H+]2CCC[C@H](CO)C2)cn1 ZINC000952974677 639084104 /nfs/dbraw/zinc/08/41/04/639084104.db2.gz WMHDFTYOGUDMCN-AWEZNQCLSA-N 1 0 278.400 0.969 50 0 CCAARO O=C(CN1C(=O)CCC1=O)N1CCC[N@@H+](C2CCC2)CC1 ZINC000827939362 648305987 /nfs/dbraw/zinc/30/59/87/648305987.db2.gz XPFKHYZFWGQODK-UHFFFAOYSA-N 1 0 293.367 0.222 50 0 CCAARO Cc1nc(CNCCC[N@@H+]2CCC[C@H](O)C2)n(C)c1C ZINC000952965571 649613153 /nfs/dbraw/zinc/61/31/53/649613153.db2.gz DSFGSSBYZQBAQJ-AWEZNQCLSA-N 1 0 280.416 0.973 50 0 CCAARO O=C(N[C@H]1CCNC1=O)C1([NH+]2CCCC2)CCCCC1 ZINC000952991054 649614781 /nfs/dbraw/zinc/61/47/81/649614781.db2.gz OIUTZFFYJKBJHD-LBPRGKRZSA-N 1 0 279.384 0.790 50 0 CCAARO CCc1c(C)[nH+]c(N)nc1N[C@@H]1CCS(=O)(=O)C1 ZINC000095384373 649756407 /nfs/dbraw/zinc/75/64/07/649756407.db2.gz DMRCZDCPVCJMNW-MRVPVSSYSA-N 1 0 270.358 0.529 50 0 CCAARO C[NH+](C)[C@@H]1CCCN(c2ncccc2S(N)(=O)=O)C1 ZINC000078674491 721886735 /nfs/dbraw/zinc/88/67/35/721886735.db2.gz VSSDOJIRMSPYQS-SNVBAGLBSA-N 1 0 284.385 0.259 50 0 CCAARO CCOc1cc(N2C[C@@H]3[C@H](C2)OCC[N@@H+]3C)ncn1 ZINC000195567130 719439428 /nfs/dbraw/zinc/43/94/28/719439428.db2.gz JVWORGLHWKDCDP-MNOVXSKESA-N 1 0 264.329 0.395 50 0 CCAARO Cc1cc(=O)cc(C(=O)NCC[N@@H+]2CCCC[C@@H]2CO)[nH]1 ZINC000426401609 812788895 /nfs/dbraw/zinc/78/88/95/812788895.db2.gz DLSVHJIWAJXVHC-GFCCVEGCSA-N 1 0 293.367 0.260 50 0 CCAARO Cc1nc(CSc2nnc(CC[NH3+])n2C)co1 ZINC000426549109 812844993 /nfs/dbraw/zinc/84/49/93/812844993.db2.gz GTXQINIOLBGPHL-UHFFFAOYSA-N 1 0 253.331 0.905 50 0 CCAARO O=C(N[C@H]1C[NH2+]CC[C@H]1O)c1c[nH]nc1-c1cccs1 ZINC000426647406 812967074 /nfs/dbraw/zinc/96/70/74/812967074.db2.gz XDTHUECZSMYDFV-VHSXEESVSA-N 1 0 292.364 0.591 50 0 CCAARO CN1CCC[C@@](O)(C[NH2+]Cc2cnc3ccccn23)C1=O ZINC000064157902 816373908 /nfs/dbraw/zinc/37/39/08/816373908.db2.gz NIINICCVWUPSSA-OAHLLOKOSA-N 1 0 288.351 0.407 50 0 CCAARO CC1(C)CN(C(=O)[C@]23C[NH2+]C[C@H]2CCO3)CCO1 ZINC000705010473 819421569 /nfs/dbraw/zinc/42/15/69/819421569.db2.gz FIUFENUWFYBXJK-MFKMUULPSA-N 1 0 254.330 0.002 50 0 CCAARO Cc1nc2c(c(N(C)C[C@@H]3COCCO3)n1)CC[NH2+]CC2 ZINC000063883115 820269197 /nfs/dbraw/zinc/26/91/97/820269197.db2.gz ZJZXTHCGFTZMLH-GFCCVEGCSA-N 1 0 292.383 0.325 50 0 CCAARO C/C=C/C[NH+]1CCC(CNC(=O)CN2CCOCC2)CC1 ZINC000820394972 821441160 /nfs/dbraw/zinc/44/11/60/821441160.db2.gz JKZBSHQSUJXQFJ-NSCUHMNNSA-N 1 0 295.427 0.723 50 0 CCAARO CC(C)n1cnnc1CC[NH2+][C@@H](C)CS(C)(=O)=O ZINC000821381960 821463317 /nfs/dbraw/zinc/46/33/17/821463317.db2.gz WIMVRYPNMBXQHI-JTQLQIEISA-N 1 0 274.390 0.424 50 0 CCAARO CCCS(=O)(=O)NC[C@H](C)[N@H+](C)CC1(C)COC1 ZINC000822993528 821503008 /nfs/dbraw/zinc/50/30/08/821503008.db2.gz DDFXJEKOGCHJRF-NSHDSACASA-N 1 0 278.418 0.673 50 0 CCAARO CCS(=O)(=O)N1CCC(O)(C[NH+]2CCCC2)CC1 ZINC000823413023 821519528 /nfs/dbraw/zinc/51/95/28/821519528.db2.gz MFOPKCLNQYTTSL-UHFFFAOYSA-N 1 0 276.402 0.259 50 0 CCAARO CN(C)C(=O)NCC(=O)N1C[C@H]2CCC[C@@H](C1)[N@H+](C)C2 ZINC000823633852 821528530 /nfs/dbraw/zinc/52/85/30/821528530.db2.gz XEVMFHYILGEEBY-RYUDHWBXSA-N 1 0 282.388 0.200 50 0 CCAARO CC(C)[N@@H+]1CC[C@@H](CN(C)CC(=O)N2CCOCC2)C1 ZINC000823676261 821531037 /nfs/dbraw/zinc/53/10/37/821531037.db2.gz PUKKQPGTURGMTL-AWEZNQCLSA-N 1 0 283.416 0.507 50 0 CCAARO Cc1cc(C)n(CC[NH2+][C@H](C)CN(C)C)c(=O)n1 ZINC000823683207 821531596 /nfs/dbraw/zinc/53/15/96/821531596.db2.gz OALASSDLUCGLRP-LLVKDONJSA-N 1 0 252.362 0.400 50 0 CCAARO CO[C@H]1CN(C(=O)CCC[NH+]2CCCC2)C[C@@H]1O ZINC000824504691 821634051 /nfs/dbraw/zinc/63/40/51/821634051.db2.gz CQZZRQMOUDXLGA-RYUDHWBXSA-N 1 0 256.346 0.081 50 0 CCAARO Nc1ncc(CN2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)s1 ZINC000827590518 821683105 /nfs/dbraw/zinc/68/31/05/821683105.db2.gz TVVWAOHVCVFICO-RYUDHWBXSA-N 1 0 282.413 0.756 50 0 CCAARO CC(C)(C[NH+]1CCCC1)NC(=O)CN1CCC[C@H](O)C1 ZINC000828627391 821790867 /nfs/dbraw/zinc/79/08/67/821790867.db2.gz LEPHKWQFPQTIPP-ZDUSSCGKSA-N 1 0 283.416 0.434 50 0 CCAARO Cc1ccc(C(=O)NCCC[N@@H+]2CCC[C@H](O)C2)c(=O)[nH]1 ZINC000828627463 821790934 /nfs/dbraw/zinc/79/09/34/821790934.db2.gz YJAKGJYKSBJKIS-LBPRGKRZSA-N 1 0 293.367 0.672 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@H]1CO)[C@H]1CC[C@H](O)CC1 ZINC000828710834 821809884 /nfs/dbraw/zinc/80/98/84/821809884.db2.gz MASPJPYDPUWXHH-KKUMJFAQSA-N 1 0 298.427 0.891 50 0 CCAARO O=C([C@@H]1C=CC[NH2+]1)N1CCOc2ccc(CO)cc2C1 ZINC000828827017 821838157 /nfs/dbraw/zinc/83/81/57/821838157.db2.gz BVUGWXBGCLKAOH-ZDUSSCGKSA-N 1 0 274.320 0.428 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)c1cncc(O)c1 ZINC000828930787 821849521 /nfs/dbraw/zinc/84/95/21/821849521.db2.gz AGVKNNNWDNVKMD-UHFFFAOYSA-N 1 0 272.308 0.754 50 0 CCAARO NC(=O)[C@H]1CC[N@H+](Cc2scc3c2OCCO3)C1 ZINC000585117736 839609110 /nfs/dbraw/zinc/60/91/10/839609110.db2.gz VESXZNQJMXCSIY-QMMMGPOBSA-N 1 0 268.338 0.827 50 0 CCAARO Cn1nccc1S(=O)(=O)N[C@@H]1C[C@H]([NH+](C)C)C1(C)C ZINC000585139409 839620886 /nfs/dbraw/zinc/62/08/86/839620886.db2.gz WDTLOODFAKFBRK-ZJUUUORDSA-N 1 0 286.401 0.427 50 0 CCAARO C[C@H]1c2ccccc2CCN1C(=O)CNC(=O)C[NH3+] ZINC000124835851 187157143 /nfs/dbraw/zinc/15/71/43/187157143.db2.gz BGMNHDFYVVLZGN-JTQLQIEISA-N 1 0 261.325 0.207 50 0 CCAARO Cc1nn(CC(=O)N2CC[NH2+]C[C@H]2C)c(C)c1Cl ZINC000125216423 187174834 /nfs/dbraw/zinc/17/48/34/187174834.db2.gz JMDQNQDYCIIHGH-MRVPVSSYSA-N 1 0 270.764 0.974 50 0 CCAARO CC[N@@H+]1CCC[C@@](C)(C(=O)NCc2cc(=O)[nH]c(C)n2)C1 ZINC000095381169 349605319 /nfs/dbraw/zinc/60/53/19/349605319.db2.gz KMNIRWAMZUKJDT-OAHLLOKOSA-N 1 0 292.383 0.817 50 0 CCAARO C[NH+](C)[C@@H](CNC(=O)CN1CC[C@H](O)C1)c1ccccc1 ZINC000097163453 349631001 /nfs/dbraw/zinc/63/10/01/349631001.db2.gz MWODVOUYTJBMGJ-GJZGRUSLSA-N 1 0 291.395 0.472 50 0 CCAARO C[NH+](C)[C@H](CNC(=O)CN1CC[C@H](O)C1)c1ccccc1 ZINC000097163454 349631081 /nfs/dbraw/zinc/63/10/81/349631081.db2.gz MWODVOUYTJBMGJ-LSDHHAIUSA-N 1 0 291.395 0.472 50 0 CCAARO Cn1cc(C2CC[NH+](CCCC(=O)NC(N)=O)CC2)cn1 ZINC000097203186 349634104 /nfs/dbraw/zinc/63/41/04/349634104.db2.gz VWQXZRWCOMBESF-UHFFFAOYSA-N 1 0 293.371 0.575 50 0 CCAARO COc1cc2c(cc1C(=O)N1CC[NH2+]C[C@H](O)C1)CCC2 ZINC000097632036 349644854 /nfs/dbraw/zinc/64/48/54/349644854.db2.gz KXUXQHKGCCPYHD-ZDUSSCGKSA-N 1 0 290.363 0.590 50 0 CCAARO O=C(C[C@H]1NC(=O)c2ccccc21)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000102538554 349680752 /nfs/dbraw/zinc/68/07/52/349680752.db2.gz DODMUDLEDMOVEV-UHIISALHSA-N 1 0 285.347 0.539 50 0 CCAARO CC[C@H](O)C[NH+]1CCN(c2ncc(C)c(C)n2)CC1 ZINC000152267978 136394224 /nfs/dbraw/zinc/39/42/24/136394224.db2.gz NNEOJURNWLGWNR-ZDUSSCGKSA-N 1 0 264.373 0.986 50 0 CCAARO CN(CCCO)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000220676365 529893982 /nfs/dbraw/zinc/89/39/82/529893982.db2.gz QYEBMXKFWWDTAZ-UHFFFAOYSA-N 1 0 251.334 0.082 50 0 CCAARO C[C@@H]1C[C@H](C[NH3+])CN1C(=O)c1cccc(OCC(N)=O)c1 ZINC000261663474 137015108 /nfs/dbraw/zinc/01/51/08/137015108.db2.gz GLHSZZIFRRMIRR-GHMZBOCLSA-N 1 0 291.351 0.360 50 0 CCAARO O=C(NC[C@H](CCO)c1ccccc1)[C@H]1CC[NH2+]C1 ZINC000262625121 137048515 /nfs/dbraw/zinc/04/85/15/137048515.db2.gz IOWCSIGSNKHUGH-KBPBESRZSA-N 1 0 262.353 0.878 50 0 CCAARO Nc1nonc1C(=O)NCC[NH2+]Cc1ccccc1Cl ZINC000002341666 347966359 /nfs/dbraw/zinc/96/63/59/347966359.db2.gz SBVHWKVIKIBTIH-UHFFFAOYSA-N 1 0 295.730 0.825 50 0 CCAARO Cn1cccc1C[NH2+]CCSc1nnnn1C ZINC000002440572 347966722 /nfs/dbraw/zinc/96/67/22/347966722.db2.gz NXCIJHCJKOKEDT-UHFFFAOYSA-N 1 0 252.347 0.431 50 0 CCAARO CC[NH+](CC)CCCCn1c(C)cc(=O)n(C)c1=O ZINC000002381330 347967021 /nfs/dbraw/zinc/96/70/21/347967021.db2.gz ZLYMZGJZSKVCAE-UHFFFAOYSA-N 1 0 267.373 0.977 50 0 CCAARO CCOC(=O)c1cnc2c(cnn2C)c1NCCC[NH3+] ZINC000002509206 347967923 /nfs/dbraw/zinc/96/79/23/347967923.db2.gz YGWSMKYKKXNTIY-UHFFFAOYSA-N 1 0 277.328 0.906 50 0 CCAARO COc1ccc(C[C@@H]2[NH2+]C[C@@H](O)[C@@H]2OC(C)=O)cc1 ZINC000000402718 347946930 /nfs/dbraw/zinc/94/69/30/347946930.db2.gz YKJYKKNCCRKFSL-BFHYXJOUSA-N 1 0 265.309 0.502 50 0 in-vitro CCAARO C[C@H](CNC(=O)C(=O)NC1CCCCC1)C[NH+](C)C ZINC000004694329 348000191 /nfs/dbraw/zinc/00/01/91/348000191.db2.gz YTPKAWMLGNZALB-LLVKDONJSA-N 1 0 269.389 0.749 50 0 CCAARO CC[NH+]1CCN(c2nc3c(c(=O)[nH]2)CCCC3)CC1 ZINC000008606840 348013069 /nfs/dbraw/zinc/01/30/69/348013069.db2.gz HIZHVNCAMFEBIZ-UHFFFAOYSA-N 1 0 262.357 0.791 50 0 CCAARO [NH3+]CCS(=O)(=O)N1CCN(c2ccc(F)cc2)CC1 ZINC000011755717 348018579 /nfs/dbraw/zinc/01/85/79/348018579.db2.gz HFKIFXBUQRIWHU-UHFFFAOYSA-N 1 0 287.360 0.236 50 0 CCAARO c1ccc(Cn2nnc3c2ncnc3N2CC[NH2+]CC2)cc1 ZINC000011920058 348018961 /nfs/dbraw/zinc/01/89/61/348018961.db2.gz ZYNHVOMFAZYLHZ-UHFFFAOYSA-N 1 0 295.350 0.679 50 0 CCAARO COCCN1CCC[C@](O)(C[NH+]2CCSCC2)C1=O ZINC000012591498 348019744 /nfs/dbraw/zinc/01/97/44/348019744.db2.gz DFYKDLZWEXFQDK-ZDUSSCGKSA-N 1 0 288.413 0.035 50 0 CCAARO Cc1c(CCO)sc[n+]1Cc1cnc(C)[nH]c1=O ZINC000013520371 348027371 /nfs/dbraw/zinc/02/73/71/348027371.db2.gz SRDGSXVLAVRBLU-UHFFFAOYSA-O 1 0 266.346 0.319 50 0 in-vitro CCAARO O=C1C[C@@H]2[C@H](CC[N@@H+]3CC=C4C=C[C@H](O)C[C@]423)CO1 ZINC000019898999 348072877 /nfs/dbraw/zinc/07/28/77/348072877.db2.gz AABHNUONHBHYAE-ZRQNBYAXSA-N 1 0 261.321 0.871 50 0 CCAARO CN1CC(=O)N2CCN(Cc3cccc(F)c3)C[C@@H]2C1=O ZINC000014743258 348036871 /nfs/dbraw/zinc/03/68/71/348036871.db2.gz QJZHJDAVBRETJN-CYBMUJFWSA-N 1 0 291.326 0.311 50 0 CCAARO CC[NH+]1CCN(c2nc(COC)cc(=O)[nH]2)CC1 ZINC000016989238 348051940 /nfs/dbraw/zinc/05/19/40/348051940.db2.gz CBTRCTRJYRPSSD-UHFFFAOYSA-N 1 0 252.318 0.058 50 0 CCAARO C[C@@H](CNC(=O)CN1C(=O)CC[C@@H]1C)[NH+]1CCCCC1 ZINC000027734462 348102476 /nfs/dbraw/zinc/10/24/76/348102476.db2.gz QAZLCMKWZYNMJX-STQMWFEESA-N 1 0 281.400 0.988 50 0 CCAARO [NH3+]CCCS(=O)(=O)N1CCN(c2ccccc2)CC1 ZINC000026423487 348093734 /nfs/dbraw/zinc/09/37/34/348093734.db2.gz IMZOLPRUFKDSAO-UHFFFAOYSA-N 1 0 283.397 0.487 50 0 CCAARO O=c1c2cccc(F)c2ncn1C[C@@H]1C[NH2+]CCO1 ZINC000032553370 348134543 /nfs/dbraw/zinc/13/45/43/348134543.db2.gz FPFQCHLBJUIPGC-VIFPVBQESA-N 1 0 263.272 0.524 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[C@H]([NH3+])C1 ZINC000036297032 348165029 /nfs/dbraw/zinc/16/50/29/348165029.db2.gz KZWFAMPPMQCFFA-JTQLQIEISA-N 1 0 272.374 0.149 50 0 CCAARO Cc1n[nH]c(C)c1C[NH2+]C1CCN(S(C)(=O)=O)CC1 ZINC000036864882 348172939 /nfs/dbraw/zinc/17/29/39/348172939.db2.gz NHLLMTVLVWXWNU-UHFFFAOYSA-N 1 0 286.401 0.540 50 0 CCAARO O=C(Nc1cnc2ccccc2c1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037020299 348180557 /nfs/dbraw/zinc/18/05/57/348180557.db2.gz FXNHCKBVRCEUPV-AAEUAGOBSA-N 1 0 257.293 0.896 50 0 CCAARO O=C(Nc1ccccc1-n1cncn1)[C@H]1CCC[NH2+]1 ZINC000037027658 348181719 /nfs/dbraw/zinc/18/17/19/348181719.db2.gz JMRUDTXVSOANNO-LLVKDONJSA-N 1 0 257.297 0.958 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCC(Oc2ccccc2)CC1 ZINC000037650885 348197714 /nfs/dbraw/zinc/19/77/14/348197714.db2.gz ARPZWPJTEPVZGG-DOMZBBRYSA-N 1 0 290.363 0.779 50 0 CCAARO CCOc1cccc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)c1 ZINC000037679744 348198176 /nfs/dbraw/zinc/19/81/76/348198176.db2.gz MWRSZOLIBMTOKT-WCQYABFASA-N 1 0 264.325 0.424 50 0 CCAARO CN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037801117 348205133 /nfs/dbraw/zinc/20/51/33/348205133.db2.gz GADGAJYSWCZKTO-GHMZBOCLSA-N 1 0 278.308 0.097 50 0 CCAARO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCO[C@@H](c2ccccc2)C1 ZINC000037818374 348210336 /nfs/dbraw/zinc/21/03/36/348210336.db2.gz AYLINWTZZUBALS-MELADBBJSA-N 1 0 276.336 0.309 50 0 CCAARO O=C(NCCCn1cnc2ccccc21)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040809451 348242690 /nfs/dbraw/zinc/24/26/90/348242690.db2.gz KUXZBBCITBOQDO-AAEUAGOBSA-N 1 0 288.351 0.265 50 0 CCAARO CN1CC[NH+](CCCCNC(=O)c2ccccn2)CC1 ZINC000041362623 348252477 /nfs/dbraw/zinc/25/24/77/348252477.db2.gz ARFMUFILXDRPMH-UHFFFAOYSA-N 1 0 276.384 0.839 50 0 CCAARO C[C@H](CNC(=O)CN1CCSC1=O)[NH+]1CCCC1 ZINC000042505124 348282953 /nfs/dbraw/zinc/28/29/53/348282953.db2.gz CFACBJDARUNFID-SNVBAGLBSA-N 1 0 271.386 0.756 50 0 CCAARO O=c1cc(C[N@H+]2CCC[C@H]2CO)nc2ccccn12 ZINC000050115100 348467090 /nfs/dbraw/zinc/46/70/90/348467090.db2.gz KOUCZDAKDZTGFM-LBPRGKRZSA-N 1 0 259.309 0.651 50 0 CCAARO [NH3+][C@H]1CCN(S(=O)(=O)Cc2ccc(F)cc2)C1 ZINC000050242341 348471326 /nfs/dbraw/zinc/47/13/26/348471326.db2.gz VAHIQXWALRFWRE-NSHDSACASA-N 1 0 258.318 0.689 50 0 CCAARO [NH3+]C[C@@H]1CCN(S(=O)(=O)c2ccccc2F)C1 ZINC000050246534 348471916 /nfs/dbraw/zinc/47/19/16/348471916.db2.gz ABTJRWBUXIBUNZ-VIFPVBQESA-N 1 0 258.318 0.795 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@@H]2CC[NH2+]C2)cc1F ZINC000052093377 348504276 /nfs/dbraw/zinc/50/42/76/348504276.db2.gz DOCNNVFBVAKHSN-MRVPVSSYSA-N 1 0 274.317 0.475 50 0 CCAARO C[C@@H](C(=O)N1CCCC1)[NH+]1CCC(N2CCNC2=O)CC1 ZINC000052215988 348507086 /nfs/dbraw/zinc/50/70/86/348507086.db2.gz CWRJKTVWMIIQQW-LBPRGKRZSA-N 1 0 294.399 0.487 50 0 CCAARO C[NH+](C)CCCNC(=O)c1cc2c([nH]c1=O)CCCC2 ZINC000061718058 348658382 /nfs/dbraw/zinc/65/83/82/348658382.db2.gz LIGSULXFCAJTBR-UHFFFAOYSA-N 1 0 277.368 0.935 50 0 CCAARO COc1ccc(CN2C[C@@H]([NH3+])CC2=O)c(OC)c1 ZINC000057957075 348619815 /nfs/dbraw/zinc/61/98/15/348619815.db2.gz UMQHWTBHVHLMBC-JTQLQIEISA-N 1 0 250.298 0.763 50 0 CCAARO CC[N@H+](CCNS(=O)(=O)c1cnn(C)c1)C1CC1 ZINC000058309268 348625384 /nfs/dbraw/zinc/62/53/84/348625384.db2.gz YZFKAAQMYNAEBB-UHFFFAOYSA-N 1 0 272.374 0.183 50 0 CCAARO c1ncn(Cc2ccccc2CNC2=[NH+]CCN2)n1 ZINC000058355061 348626067 /nfs/dbraw/zinc/62/60/67/348626067.db2.gz ITAUDRGYDXLJBO-UHFFFAOYSA-N 1 0 256.313 0.375 50 0 CCAARO CC[NH+]1CCN(CCNC(=O)c2cc(C)nn2C)CC1 ZINC000058853602 348632389 /nfs/dbraw/zinc/63/23/89/348632389.db2.gz IQSDLBWBGKRHLB-UHFFFAOYSA-N 1 0 279.388 0.096 50 0 CCAARO COc1ccc(OCC[NH2+]CCNC(C)=O)cc1 ZINC000065384204 348712825 /nfs/dbraw/zinc/71/28/25/348712825.db2.gz IXVNITASOBYKOW-UHFFFAOYSA-N 1 0 252.314 0.800 50 0 CCAARO Cc1nnc([C@@H](C)[NH2+]C2CCN(S(C)(=O)=O)CC2)[nH]1 ZINC000065403616 348713206 /nfs/dbraw/zinc/71/32/06/348713206.db2.gz GIQKWHPVXVWYDP-MRVPVSSYSA-N 1 0 287.389 0.188 50 0 CCAARO Cc1nn(C)c(N(C)C)c1C[NH2+][C@@H]1CCCN(C)C1 ZINC000065474337 348718160 /nfs/dbraw/zinc/71/81/60/348718160.db2.gz HXLUPYVMNZBXCI-GFCCVEGCSA-N 1 0 265.405 0.978 50 0 CCAARO Cc1nn(C)c(N(C)C)c1C[NH2+][C@H]1CCCN(C)C1 ZINC000065474338 348718224 /nfs/dbraw/zinc/71/82/24/348718224.db2.gz HXLUPYVMNZBXCI-LBPRGKRZSA-N 1 0 265.405 0.978 50 0 CCAARO COCC[NH+]1CCC(NC(=O)[C@@H](C)Cn2cccn2)CC1 ZINC000065552904 348721397 /nfs/dbraw/zinc/72/13/97/348721397.db2.gz YGFZYNBDIWSRDJ-ZDUSSCGKSA-N 1 0 294.399 0.746 50 0 CCAARO C[NH+](C)CCNC(=O)c1cn2nc(Cl)ccc2n1 ZINC000065228500 348708950 /nfs/dbraw/zinc/70/89/50/348708950.db2.gz ALBVCABTGXLCOO-UHFFFAOYSA-N 1 0 267.720 0.674 50 0 CCAARO CC1(C)Cc2cc(CNC(=O)[C@@H]3C[C@@H]([NH3+])CN3)ccc2O1 ZINC000067723792 348783352 /nfs/dbraw/zinc/78/33/52/348783352.db2.gz WOIUKWQCRFPKNH-OLZOCXBDSA-N 1 0 289.379 0.706 50 0 CCAARO O=C1N(Cc2ccccc2F)CCC[C@@]1(O)C[NH2+]CCO ZINC000067741588 348784129 /nfs/dbraw/zinc/78/41/29/348784129.db2.gz RADVYHVOWFUSCZ-OAHLLOKOSA-N 1 0 296.342 0.261 50 0 CCAARO C[N@@H+]1CCC[C@H](CNC(=O)CCN2CCCO2)C1 ZINC000067755150 348784232 /nfs/dbraw/zinc/78/42/32/348784232.db2.gz XEOSZXCSVHWECH-GFCCVEGCSA-N 1 0 255.362 0.472 50 0 CCAARO CNC(=O)[C@@H]1C[C@H](n2cc(CC(C)C)nn2)C[NH2+]1 ZINC000067847030 348787442 /nfs/dbraw/zinc/78/74/42/348787442.db2.gz CYBKYBFFDRHZEL-QWRGUYRKSA-N 1 0 251.334 0.126 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)[C@@H](OC)c1ccccc1 ZINC000067867071 348788513 /nfs/dbraw/zinc/78/85/13/348788513.db2.gz XTKZRZVIUJUNJS-AVGNSLFASA-N 1 0 291.351 0.048 50 0 CCAARO CCC(CO)(CO)C(=O)N1CCC[C@@]2(CC[N@H+](C)C2)C1 ZINC000067894077 348789190 /nfs/dbraw/zinc/78/91/90/348789190.db2.gz RHANVRMUUJWZHR-AWEZNQCLSA-N 1 0 284.400 0.312 50 0 CCAARO CC(C)NC(=O)CNC(=O)C[NH+]1CCCCCCC1 ZINC000067982997 348792795 /nfs/dbraw/zinc/79/27/95/348792795.db2.gz IHFNSHNRHMJRBP-UHFFFAOYSA-N 1 0 269.389 0.893 50 0 CCAARO O=C(CN1CSCC1=O)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000069438392 348846092 /nfs/dbraw/zinc/84/60/92/348846092.db2.gz SLMFAOJFNOVTTG-SNVBAGLBSA-N 1 0 283.397 0.120 50 0 CCAARO C[C@H]1CCCN(C(=O)C[NH2+][C@H]2CCc3ncnn3C2)C1 ZINC000069739225 348859369 /nfs/dbraw/zinc/85/93/69/348859369.db2.gz AVTRSNYOZRLPHR-RYUDHWBXSA-N 1 0 277.372 0.441 50 0 CCAARO COCC[NH+]1CCN(CCOCC(F)(F)F)CC1 ZINC000069813267 348862385 /nfs/dbraw/zinc/86/23/85/348862385.db2.gz ABFQTSOEWLSTRV-UHFFFAOYSA-N 1 0 270.295 0.829 50 0 CCAARO Cc1cnn(CC[NH2+][C@H](C)C(=O)NCC(F)(F)F)c1 ZINC000069810273 348862705 /nfs/dbraw/zinc/86/27/05/348862705.db2.gz SODCQIMOAGVWHH-SECBINFHSA-N 1 0 278.278 0.848 50 0 CCAARO 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CC[N@@H+]1CCCC[C@@H]1CNS(=O)(=O)N1CCCC1 ZINC000348241920 355894211 /nfs/dbraw/zinc/89/42/11/355894211.db2.gz POSSZUFTTQHKQP-GFCCVEGCSA-N 1 0 275.418 0.791 50 0 CCAARO COc1ccnc(C[N@@H+]2CC[C@@H](CC(N)=O)C2)c1OC ZINC000367989828 357302940 /nfs/dbraw/zinc/30/29/40/357302940.db2.gz SEOBABSEGPCDCI-JTQLQIEISA-N 1 0 279.340 0.796 50 0 CCAARO O=C1NCCN1CC[NH+]1CCC2(CCOCC2)CC1 ZINC000377507034 357581443 /nfs/dbraw/zinc/58/14/43/357581443.db2.gz XFTIENJZCWLCQI-UHFFFAOYSA-N 1 0 267.373 0.904 50 0 CCAARO C[C@H]1OCCN(CC[NH+]2CCCCC2)[C@@H]1C(N)=O ZINC000408045594 357885000 /nfs/dbraw/zinc/88/50/00/357885000.db2.gz HFJCTJFIXUXOKE-NEPJUHHUSA-N 1 0 255.362 0.047 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)C1CCN(C(C)=O)CC1 ZINC000584887937 359228066 /nfs/dbraw/zinc/22/80/66/359228066.db2.gz HIQFAJROLKMXGM-KBPBESRZSA-N 1 0 297.399 0.080 50 0 CCAARO CN1CCN(C(=O)CC[C@H]2CCC[N@H+](C)C2)CC1=O ZINC000584888336 359228190 /nfs/dbraw/zinc/22/81/90/359228190.db2.gz DZGCKTBZDXFNHN-GFCCVEGCSA-N 1 0 267.373 0.409 50 0 CCAARO Cc1cccc(F)c1C(=O)N1C[C@H](O)[C@@H]([NH+](C)C)C1 ZINC000584888543 359228306 /nfs/dbraw/zinc/22/83/06/359228306.db2.gz JCVKTRJKDBGVQU-RYUDHWBXSA-N 1 0 266.316 0.881 50 0 CCAARO Cc1ccnc(CC(=O)N2CC[C@@H](C[NH+](C)C)[C@H](O)C2)c1 ZINC000584901490 359241439 /nfs/dbraw/zinc/24/14/39/359241439.db2.gz AEUNYCSKKQIEJJ-DZGCQCFKSA-N 1 0 291.395 0.704 50 0 CCAARO CC(C)[N@@H+]1CCC[C@H]1C(=O)NCCc1nc(N)cc(=O)[nH]1 ZINC000584884045 359222519 /nfs/dbraw/zinc/22/25/19/359222519.db2.gz RHXYGKSTTZTTIA-JTQLQIEISA-N 1 0 293.371 0.296 50 0 CCAARO C[C@@H](O)c1ccc(CNC(=O)[C@H]2C[NH2+]CCO2)cc1 ZINC000178434001 189115813 /nfs/dbraw/zinc/11/58/13/189115813.db2.gz VNVYLHCRFQJLMH-ZWNOBZJWSA-N 1 0 264.325 0.345 50 0 CCAARO C[C@@H]([NH3+])CCNC(=O)CCn1cnc2sccc2c1=O ZINC000178695958 189138240 /nfs/dbraw/zinc/13/82/40/189138240.db2.gz TZJSCFQUTPQKRJ-SECBINFHSA-N 1 0 294.380 0.702 50 0 CCAARO COCc1cccc(S(=O)(=O)NCC(C)(C)[NH3+])c1 ZINC000178966627 189157905 /nfs/dbraw/zinc/15/79/05/189157905.db2.gz LTRSEHYJBSXMAQ-UHFFFAOYSA-N 1 0 272.370 0.849 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N(C)[C@@H]1CC[NH2+]C1 ZINC000179105785 189170094 /nfs/dbraw/zinc/17/00/94/189170094.db2.gz PBWJCHOFQUIINF-LLVKDONJSA-N 1 0 266.345 0.236 50 0 CCAARO COCc1ccc(CNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000276700009 193432598 /nfs/dbraw/zinc/43/25/98/193432598.db2.gz WTXGVMGOXKNGIV-CHWSQXEVSA-N 1 0 264.325 0.172 50 0 CCAARO O=C([C@H]1CCCC[NH2+]1)N1CCC[C@H](n2cncn2)C1 ZINC000158812460 284549163 /nfs/dbraw/zinc/54/91/63/284549163.db2.gz HVCPRUIUAFEKIZ-NWDGAFQWSA-N 1 0 263.345 0.584 50 0 CCAARO COCC[C@@]1(CO)CCC[N@H+](CCN2CCCC2=O)C1 ZINC000091691262 285156404 /nfs/dbraw/zinc/15/64/04/285156404.db2.gz WDILKEGVAGJQCM-HNNXBMFYSA-N 1 0 284.400 0.720 50 0 CCAARO Cc1c(NC(=O)NC[C@@H]2CCC[NH2+]2)cccc1C(N)=O ZINC000426529489 256859836 /nfs/dbraw/zinc/85/98/36/256859836.db2.gz VSGMSGYSHFKSLW-JTQLQIEISA-N 1 0 276.340 0.967 50 0 CCAARO C[C@H](C(=O)N1CCC(c2ncon2)CC1)[NH+](C)C ZINC000426526321 256860656 /nfs/dbraw/zinc/86/06/56/256860656.db2.gz WYSJYPDLIFWGBI-SECBINFHSA-N 1 0 252.318 0.726 50 0 CCAARO COc1cccc(C[NH2+]CCNC(=O)c2nonc2N)c1 ZINC000002181775 388755878 /nfs/dbraw/zinc/75/58/78/388755878.db2.gz ZEDVPOGALIZOLZ-UHFFFAOYSA-N 1 0 291.311 0.180 50 0 CCAARO Cc1c(CN2CC[N@H+](C)[C@@H](CCO)C2)cnn1C ZINC000023358532 388802297 /nfs/dbraw/zinc/80/22/97/388802297.db2.gz HKVBWBKRVWISCZ-ZDUSSCGKSA-N 1 0 252.362 0.227 50 0 CCAARO CCOC(=O)N1CCC(NC(=O)CCC[NH3+])CC1 ZINC000011755425 388774177 /nfs/dbraw/zinc/77/41/77/388774177.db2.gz MESSCAXUBUIPRC-UHFFFAOYSA-N 1 0 257.334 0.462 50 0 CCAARO [NH3+]Cc1ccc(S(=O)(=O)NC[C@H]2CCCO2)cc1 ZINC000011849258 388774820 /nfs/dbraw/zinc/77/48/20/388774820.db2.gz KFBZZAKDVPFCIN-LLVKDONJSA-N 1 0 270.354 0.603 50 0 CCAARO CCOC(=O)c1c(C)[nH][n+]2c(C(=O)OCC)c(C)nn12 ZINC000012413761 388783191 /nfs/dbraw/zinc/78/31/91/388783191.db2.gz FGRDGWFBGBCEJE-UHFFFAOYSA-O 1 0 281.292 0.218 50 0 CCAARO COCc1nn2c(nc(CSCC[NH3+])cc2=O)s1 ZINC000049538535 388921928 /nfs/dbraw/zinc/92/19/28/388921928.db2.gz GBQMXQLNFKIALU-UHFFFAOYSA-N 1 0 286.382 0.489 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)NCCn2cc(Cl)cn2)C1 ZINC000072435787 388963338 /nfs/dbraw/zinc/96/33/38/388963338.db2.gz RQURPRCDKJSYIF-WCBMZHEXSA-N 1 0 256.737 0.780 50 0 CCAARO Cc1cc2nc(C)cc(N3CC[NH+](CCCO)CC3)n2n1 ZINC000072434245 388963591 /nfs/dbraw/zinc/96/35/91/388963591.db2.gz DWSULSTXJJMWCR-UHFFFAOYSA-N 1 0 289.383 0.851 50 0 CCAARO O=C(Nc1cnn(Cc2ccccn2)c1)[C@H]1C[C@H](F)C[NH2+]1 ZINC000188751102 388939906 /nfs/dbraw/zinc/93/99/06/388939906.db2.gz ILBGMOYJSUWFNF-GXFFZTMASA-N 1 0 289.314 0.965 50 0 CCAARO C[C@@H](CNC(=O)NCCn1ccnc1)[NH+]1CCCC1 ZINC000065437110 388943600 /nfs/dbraw/zinc/94/36/00/388943600.db2.gz ATQZOSYXVKIVLH-LBPRGKRZSA-N 1 0 265.361 0.667 50 0 CCAARO Cc1nc[nH]c1C[N@@H+](C)C[C@H](C)N1CCOCC1 ZINC000067774829 388947604 /nfs/dbraw/zinc/94/76/04/388947604.db2.gz WQHMIBROFLWQQH-NSHDSACASA-N 1 0 252.362 0.871 50 0 CCAARO CCOCC[N@@H+]1CCN(CC(=O)NC2CC2)C[C@H]1CC ZINC000069817639 388951778 /nfs/dbraw/zinc/95/17/78/388951778.db2.gz QMZCWWOXPOYPES-CQSZACIVSA-N 1 0 283.416 0.698 50 0 CCAARO CCOC[C@@H](O)C[N@H+](C)Cc1cccc(C(N)=O)c1 ZINC000079099769 388993583 /nfs/dbraw/zinc/99/35/83/388993583.db2.gz ZJMSVWSRYDXLRK-ZDUSSCGKSA-N 1 0 266.341 0.615 50 0 CCAARO CC[NH+](CC)CC(=O)Nc1ccn(CCC(N)=O)n1 ZINC000096410215 389059562 /nfs/dbraw/zinc/05/95/62/389059562.db2.gz IVKGLOBUHGLLDN-UHFFFAOYSA-N 1 0 267.333 0.039 50 0 CCAARO COC[C@@H](C)S(=O)(=O)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000096427687 389060987 /nfs/dbraw/zinc/06/09/87/389060987.db2.gz SUTCERIFXUAJCP-GHMZBOCLSA-N 1 0 276.402 0.425 50 0 CCAARO C[N@H+](C1CCCC1)C(C)(C)C(=O)NCCS(C)(=O)=O ZINC000096488963 389061990 /nfs/dbraw/zinc/06/19/90/389061990.db2.gz NVAPQQHYISMQQC-UHFFFAOYSA-N 1 0 290.429 0.800 50 0 CCAARO NC(=O)[C@H]1CN(C(=O)CC[C@@H]([NH3+])c2ccccc2)CCO1 ZINC000237899803 389196158 /nfs/dbraw/zinc/19/61/58/389196158.db2.gz JDFWERMYYLXJRZ-CHWSQXEVSA-N 1 0 291.351 0.179 50 0 CCAARO NC(=O)c1ccc(C(=O)N2CCCC[C@@H]2C[NH3+])cn1 ZINC000237957189 389197286 /nfs/dbraw/zinc/19/72/86/389197286.db2.gz FDSIJPNAQHCJFE-SNVBAGLBSA-N 1 0 262.313 0.134 50 0 CCAARO CCC([NH3+])(CC)CNS(=O)(=O)N1CCCCC1 ZINC000130040046 389197733 /nfs/dbraw/zinc/19/77/33/389197733.db2.gz DQLYRJIYWWANED-UHFFFAOYSA-N 1 0 263.407 0.824 50 0 CCAARO O=C1N[C@]2(CCC[NH2+]C2)C(=O)N1Cc1ccccc1 ZINC000133561705 389236384 /nfs/dbraw/zinc/23/63/84/389236384.db2.gz ZDXJORIFOSVVQJ-AWEZNQCLSA-N 1 0 259.309 0.861 50 0 CCAARO CC[C@@H]([NH3+])C(=O)N1CCC[C@H](Cn2ccnn2)C1 ZINC000152910962 389294423 /nfs/dbraw/zinc/29/44/23/389294423.db2.gz LUVHHPRUENYUPY-WDEREUQCSA-N 1 0 251.334 0.254 50 0 CCAARO C[C@@H]1CN(C(=O)COC[C@@H]2CCCO2)C[C@@H](C)[NH2+]1 ZINC000153550140 389302989 /nfs/dbraw/zinc/30/29/89/389302989.db2.gz LNWFBKPIXXZPNE-UTUOFQBUSA-N 1 0 256.346 0.391 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)C[C@@H]1CCC(=O)N1C ZINC000408522108 389374135 /nfs/dbraw/zinc/37/41/35/389374135.db2.gz DAIDSOXHMWWHMO-LBPRGKRZSA-N 1 0 267.373 0.550 50 0 CCAARO CC(C)c1nc(CN2C[C@@H]3[NH2+]CCO[C@H]3C2)co1 ZINC000426387146 389664653 /nfs/dbraw/zinc/66/46/53/389664653.db2.gz UVXZMBCMUIWSLM-RYUDHWBXSA-N 1 0 251.330 0.971 50 0 CCAARO O=C(NCc1cccc(F)c1)NC[C@]1(O)CCC[NH2+]C1 ZINC000426401619 389665810 /nfs/dbraw/zinc/66/58/10/389665810.db2.gz DVLZPKAFOQLHHZ-AWEZNQCLSA-N 1 0 281.331 0.739 50 0 CCAARO COc1cccnc1CSc1nnc(C[NH3+])n1C ZINC000426436374 389667176 /nfs/dbraw/zinc/66/71/76/389667176.db2.gz BBMRLIUXDRBUJT-UHFFFAOYSA-N 1 0 265.342 0.970 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1ccn(C(C)C)n1 ZINC000426442476 389667581 /nfs/dbraw/zinc/66/75/81/389667581.db2.gz CLRGFJSNGSIPBJ-STQMWFEESA-N 1 0 280.372 0.913 50 0 CCAARO Cc1nn(C)c(C(=O)N[C@@H]2C[C@@H](CO)[N@H+](C)C2)c1Cl ZINC000426613495 389674495 /nfs/dbraw/zinc/67/44/95/389674495.db2.gz AAINVLDUUJCPHG-BDAKNGLRSA-N 1 0 286.763 0.177 50 0 CCAARO CCCN(Cc1nccn1C)C(=O)[C@H]1CCS(=O)(=O)C1 ZINC000426722685 389677906 /nfs/dbraw/zinc/67/79/06/389677906.db2.gz SSECVKTVUYCFIZ-NSHDSACASA-N 1 0 299.396 0.593 50 0 CCAARO NC(=O)[C@@H]1C[NH+](Cc2ccc(Cl)s2)C[C@H]1C(N)=O ZINC000585116578 390358058 /nfs/dbraw/zinc/35/80/58/390358058.db2.gz BNKZJZQJBGLOBX-HTQZYQBOSA-N 1 0 287.772 0.420 50 0 CCAARO CC[C@@H]1CN(CCNC(C)=O)CC[N@@H+]1CCOC ZINC000070008409 287195611 /nfs/dbraw/zinc/19/56/11/287195611.db2.gz CNNMZBFUANQMSC-CYBMUJFWSA-N 1 0 257.378 0.165 50 0 CCAARO CC[C@H]1C(=O)NCCN1C(=O)CCC1CC[NH2+]CC1 ZINC000113221821 411703629 /nfs/dbraw/zinc/70/36/29/411703629.db2.gz ZHSAIMVSIDQTSY-LBPRGKRZSA-N 1 0 267.373 0.503 50 0 CCAARO CCN(C(=O)C[NH2+][C@@H](C)Cn1cccn1)C1CC1 ZINC000049292906 411673097 /nfs/dbraw/zinc/67/30/97/411673097.db2.gz PMPGZUDIMDAZOD-NSHDSACASA-N 1 0 250.346 0.872 50 0 CCAARO C[C@H](CS(C)(=O)=O)[NH2+]CCN1C[C@H](C)C[C@@H](C)C1 ZINC000108329269 411700519 /nfs/dbraw/zinc/70/05/19/411700519.db2.gz UHZFKLWWDNCKED-JHJVBQTASA-N 1 0 276.446 0.987 50 0 CCAARO O=C(COc1ccc(F)cc1F)N1CC[NH2+]CC1 ZINC000019433427 170798613 /nfs/dbraw/zinc/79/86/13/170798613.db2.gz WKZDGSKLEMYMHM-UHFFFAOYSA-N 1 0 256.252 0.775 50 0 CCAARO CN(C)CC[NH2+]CC(=O)NCc1ccc2c(c1)OCO2 ZINC000021149476 171298659 /nfs/dbraw/zinc/29/86/59/171298659.db2.gz HVXBGLGFRRISGC-UHFFFAOYSA-N 1 0 279.340 0.183 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)N1CCC[NH2+]CC1 ZINC000037463920 173225349 /nfs/dbraw/zinc/22/53/49/173225349.db2.gz YETDOEHJVWBFSX-UHFFFAOYSA-N 1 0 272.374 0.021 50 0 CCAARO CCC(=O)N1CCCN(C(=O)C2([NH3+])CCCC2)CC1 ZINC000038101620 174117651 /nfs/dbraw/zinc/11/76/51/174117651.db2.gz XYSAFQKVHUDEBN-UHFFFAOYSA-N 1 0 267.373 0.729 50 0 CCAARO COc1nn(C)cc1C(=O)NCC1CC[NH+](C)CC1 ZINC000038572854 174147421 /nfs/dbraw/zinc/14/74/21/174147421.db2.gz JRDQXQMFQUAURA-UHFFFAOYSA-N 1 0 266.345 0.500 50 0 CCAARO NC(=O)c1cccc(C(=O)N2CCCC[C@H]2C[NH3+])c1 ZINC000044542073 175201725 /nfs/dbraw/zinc/20/17/25/175201725.db2.gz GNBKTPDVBMZMIV-LBPRGKRZSA-N 1 0 261.325 0.739 50 0 CCAARO CC1(C)CN(C(=O)C2(C[NH3+])CCOCC2)CCO1 ZINC000044762921 175247096 /nfs/dbraw/zinc/24/70/96/175247096.db2.gz HTALTJGPDXRJEO-UHFFFAOYSA-N 1 0 256.346 0.379 50 0 CCAARO CC(C)C[NH+]1CCN(C(=O)c2nccnc2N)CC1 ZINC000044895472 175273716 /nfs/dbraw/zinc/27/37/16/175273716.db2.gz BQRGCMPKNUIOBY-UHFFFAOYSA-N 1 0 263.345 0.473 50 0 CCAARO O=C(CN1CCSC1=O)N[C@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000044941839 175282141 /nfs/dbraw/zinc/28/21/41/175282141.db2.gz SMCHGFZGKWDNBT-QWRGUYRKSA-N 1 0 283.397 0.898 50 0 CCAARO CC(C)[NH+]1CCN(C(=O)CCn2cncn2)CC1 ZINC000045430029 175380811 /nfs/dbraw/zinc/38/08/11/175380811.db2.gz OOMPFDBJXUKXEO-UHFFFAOYSA-N 1 0 251.334 0.221 50 0 CCAARO Cc1nc(CN2CCC[C@H]([NH2+]CCn3cccn3)C2)no1 ZINC000069700045 175848016 /nfs/dbraw/zinc/84/80/16/175848016.db2.gz LILPRVGQNVUOGS-ZDUSSCGKSA-N 1 0 290.371 0.829 50 0 CCAARO C[NH2+]C[C@H]1CCN(S(=O)(=O)c2c(C)noc2C)C1 ZINC000071144722 176041334 /nfs/dbraw/zinc/04/13/34/176041334.db2.gz GEFSZAOQLKDZCP-SNVBAGLBSA-N 1 0 273.358 0.521 50 0 CCAARO COc1cc(-c2nnc(C[NH3+])[nH]2)cc(OC)c1OC ZINC000071596577 176219760 /nfs/dbraw/zinc/21/97/60/176219760.db2.gz UKGMZWWSIONAJA-UHFFFAOYSA-N 1 0 264.285 0.956 50 0 CCAARO Cn1cc([C@H]2CCC[N@@H+]2CCN2C(=O)CNC2=O)cn1 ZINC000071797214 176265183 /nfs/dbraw/zinc/26/51/83/176265183.db2.gz UELKXBSAMFCVAS-LLVKDONJSA-N 1 0 277.328 0.109 50 0 CCAARO CC(=O)c1[nH]c(C)c(C(=O)NC[C@@H]2CC[NH2+]C[C@H]2O)c1C ZINC000072148297 176325796 /nfs/dbraw/zinc/32/57/96/176325796.db2.gz SWHGIEWIOPUYKN-NWDGAFQWSA-N 1 0 293.367 0.534 50 0 CCAARO O=C(NC[C@@H]1CC[NH2+]C[C@H]1O)c1ccc2c(c1)OCO2 ZINC000072150898 176326684 /nfs/dbraw/zinc/32/66/84/176326684.db2.gz WNLAPABWFZWEOM-WDEREUQCSA-N 1 0 278.308 0.116 50 0 CCAARO C[NH+](C)C[C@]1(O)CCN(C(=O)c2cccc3ccnn32)C1 ZINC000072151256 176327512 /nfs/dbraw/zinc/32/75/12/176327512.db2.gz CYAMDPQXLGCRBL-OAHLLOKOSA-N 1 0 288.351 0.473 50 0 CCAARO c1ccc(-n2nnnc2NC[C@H]2C[NH2+]CCOC2)cc1 ZINC000072152501 176327607 /nfs/dbraw/zinc/32/76/07/176327607.db2.gz GQNNITFNMIWILW-LLVKDONJSA-N 1 0 274.328 0.310 50 0 CCAARO O=C(NCc1coc(-c2ccccc2)n1)[C@@H]1C[NH2+]CCO1 ZINC000072154771 176328665 /nfs/dbraw/zinc/32/86/65/176328665.db2.gz MAUOSGYGHHBZEL-ZDUSSCGKSA-N 1 0 287.319 0.946 50 0 CCAARO O=S(=O)(c1cncc(F)c1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000072277722 176356902 /nfs/dbraw/zinc/35/69/02/176356902.db2.gz WQGHNPIQKYMHTL-LLVKDONJSA-N 1 0 285.344 0.689 50 0 CCAARO CC[C@@H]1CN(Cc2noc(C)n2)CC[N@@H+]1C[C@@H](C)O ZINC000072279732 176358354 /nfs/dbraw/zinc/35/83/54/176358354.db2.gz UPSACEMCCUXQBC-ZYHUDNBSSA-N 1 0 268.361 0.655 50 0 CCAARO Cc1noc(C)c1CN(C)C[C@@]1(O)C[NH2+]CCOC1 ZINC000077353787 177256476 /nfs/dbraw/zinc/25/64/76/177256476.db2.gz YHGHLQOLTCFTFB-ZDUSSCGKSA-N 1 0 269.345 0.074 50 0 CCAARO Cc1nc(C)c(C(=O)N[C@@H]2CC[NH2+]C[C@H]2O)s1 ZINC000077378108 177260709 /nfs/dbraw/zinc/26/07/09/177260709.db2.gz DVTJRCMAVBADCC-RKDXNWHRSA-N 1 0 255.343 0.213 50 0 CCAARO O[C@]1(CNCCSc2ccccn2)C[NH2+]CCOC1 ZINC000077504885 177276027 /nfs/dbraw/zinc/27/60/27/177276027.db2.gz JVOVDDHMIVUWGS-ZDUSSCGKSA-N 1 0 283.397 0.114 50 0 CCAARO Cc1cc(C)n(CCC[N@@H+](C)C[C@@]2(O)CNCCOC2)n1 ZINC000077518695 177277644 /nfs/dbraw/zinc/27/76/44/177277644.db2.gz ZGPWGVRJRAKNTO-HNNXBMFYSA-N 1 0 296.415 0.173 50 0 CCAARO Cc1cc(C)n(CCC[N@@H+](C)C[C@]2(O)CNCCOC2)n1 ZINC000077518691 177277694 /nfs/dbraw/zinc/27/76/94/177277694.db2.gz ZGPWGVRJRAKNTO-OAHLLOKOSA-N 1 0 296.415 0.173 50 0 CCAARO O[C@]1(CN2CCc3ccccc3C2)C[NH2+]CCOC1 ZINC000077524994 177277981 /nfs/dbraw/zinc/27/79/81/177277981.db2.gz LFFYLJJRRBAPKH-HNNXBMFYSA-N 1 0 262.353 0.396 50 0 CCAARO C[NH+](C)C[C@@H]1CN(C(=O)Cc2cccc(O)c2)C[C@@H]1CO ZINC000092045546 273798789 /nfs/dbraw/zinc/79/87/89/273798789.db2.gz KMWOBJMRBFHAFT-ZIAGYGMSSA-N 1 0 292.379 0.563 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(c2ncnc3c2cnn3C)C[C@@H]1C ZINC000071859498 274272947 /nfs/dbraw/zinc/27/29/47/274272947.db2.gz LOTAZVQZFVQYSP-WDEREUQCSA-N 1 0 290.371 0.255 50 0 CCAARO O=C(Nc1ccccc1-n1cnnn1)[C@@H]1CCC[NH2+]1 ZINC000037025850 274999764 /nfs/dbraw/zinc/99/97/64/274999764.db2.gz KFRRWPGPLQJNRZ-JTQLQIEISA-N 1 0 258.285 0.353 50 0 CCAARO CCC[C@@H]([NH3+])C(=O)N1CCOC2(CCOCC2)C1 ZINC000182590668 276023610 /nfs/dbraw/zinc/02/36/10/276023610.db2.gz SXILWZRCHHHOQH-LLVKDONJSA-N 1 0 256.346 0.522 50 0 CCAARO CCN1CCN(C(=O)[C@H](C)[NH2+]CCn2cccn2)CC1 ZINC000069928732 276191172 /nfs/dbraw/zinc/19/11/72/276191172.db2.gz RVPULYUTRQRQGN-ZDUSSCGKSA-N 1 0 279.388 0.025 50 0 CCAARO CN1N=C(C(=O)N[C@@H]2CC[N@@H+]3CCCC[C@@H]23)CCC1=O ZINC000060568074 277213739 /nfs/dbraw/zinc/21/37/39/277213739.db2.gz KINIVKDWZPQWBV-PWSUYJOCSA-N 1 0 278.356 0.338 50 0 CCAARO COCCNC(=O)NC(=O)C[N@H+](CC(C)C)C1CC1 ZINC000027110387 277228542 /nfs/dbraw/zinc/22/85/42/277228542.db2.gz BOPKNTUBNQPZOD-UHFFFAOYSA-N 1 0 271.361 0.579 50 0 CCAARO CNC(=O)[C@@H]1CCCN(C(=O)[C@@H]([NH3+])C(C)(C)C)C1 ZINC000226346311 277241485 /nfs/dbraw/zinc/24/14/85/277241485.db2.gz HHQNELVLAASJEN-NXEZZACHSA-N 1 0 255.362 0.344 50 0 CCAARO COC(=O)[C@@H]1CCCCC[C@@H]1NC(=O)C[NH+](C)C ZINC000097165044 277344261 /nfs/dbraw/zinc/34/42/61/277344261.db2.gz IHCXCJHFBIFEJR-MNOVXSKESA-N 1 0 256.346 0.786 50 0 CCAARO COC(=O)c1cc2n(n1)CCCN(C1CC[NH2+]CC1)C2 ZINC000067694628 277425410 /nfs/dbraw/zinc/42/54/10/277425410.db2.gz PXDYKAPVXFXOIY-UHFFFAOYSA-N 1 0 278.356 0.627 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1cc(=O)[nH]c2ccccc21 ZINC000054370042 277932920 /nfs/dbraw/zinc/93/29/20/277932920.db2.gz POHVJZPCZYQAOV-SNVBAGLBSA-N 1 0 271.320 0.962 50 0 CCAARO COc1nc(N2CC[NH2+]CC2)ncc1Br ZINC000012955362 278084750 /nfs/dbraw/zinc/08/47/50/278084750.db2.gz IWAONNULVXFHMA-UHFFFAOYSA-N 1 0 273.134 0.657 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)N1CCO[C@@H]([C@@H]2CCCO2)C1 ZINC000122022129 278132173 /nfs/dbraw/zinc/13/21/73/278132173.db2.gz LBCOABMICYISHO-SDDRHHMPSA-N 1 0 288.413 0.473 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)NC1CC[NH2+]CC1 ZINC000020254499 279056138 /nfs/dbraw/zinc/05/61/38/279056138.db2.gz FTCHKXGQQVVKDQ-UHFFFAOYSA-N 1 0 258.347 0.057 50 0 CCAARO Cc1nnc2c(N3CC[NH2+]CC3)nc3ccccc3n12 ZINC000004709830 279233945 /nfs/dbraw/zinc/23/39/45/279233945.db2.gz UJIKSEMRSLLLKA-UHFFFAOYSA-N 1 0 268.324 0.996 50 0 CCAARO CCn1nc(C)cc1C(=O)N1C[C@H](CO)[C@H](C[NH+](C)C)C1 ZINC000091452025 281669992 /nfs/dbraw/zinc/66/99/92/281669992.db2.gz KOWYVDIKFISPAB-CHWSQXEVSA-N 1 0 294.399 0.454 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CCOCC(F)(F)F)C[C@@H]1C ZINC000106840982 290113354 /nfs/dbraw/zinc/11/33/54/290113354.db2.gz HQYSIRDSGKCRFQ-QWRGUYRKSA-N 1 0 284.322 0.952 50 0 CCAARO CSCCC(=O)N[C@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1 ZINC000244659464 295591696 /nfs/dbraw/zinc/59/16/96/295591696.db2.gz HDESLXUXDBDXOE-OBJOEFQTSA-N 1 0 286.441 0.995 50 0 CCAARO [NH3+][C@@H]1CCC[C@H](C(=O)N2CCO[C@H]([C@H]3CCCO3)C2)C1 ZINC000372122041 303462818 /nfs/dbraw/zinc/46/28/18/303462818.db2.gz SHTLJMBMVLNLMG-DGAVXFQQSA-N 1 0 282.384 0.910 50 0 CCAARO C[C@@H](C[NH+]1CCCC1)C(=O)NCCc1cc[nH]n1 ZINC000534577648 328310446 /nfs/dbraw/zinc/31/04/46/328310446.db2.gz PMZRGIVKMLJSQA-NSHDSACASA-N 1 0 250.346 0.800 50 0 CCAARO C[C@@H](CCNC(=O)c1cn[nH]c1)[NH+]1CCN(C)CC1 ZINC000534578941 328311052 /nfs/dbraw/zinc/31/10/52/328311052.db2.gz WQYYAIPYCCKBPE-NSHDSACASA-N 1 0 265.361 0.166 50 0 CCAARO Cc1ccn2nc(C(=O)N3CCO[C@@H](C[NH3+])C3)cc2c1 ZINC000534583216 328312532 /nfs/dbraw/zinc/31/25/32/328312532.db2.gz WBUJSSYEZOSBDR-LBPRGKRZSA-N 1 0 274.324 0.442 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CC(=O)NCC[NH+]1CCC(CO)CC1 ZINC000534590945 328318052 /nfs/dbraw/zinc/31/80/52/328318052.db2.gz RVKKXLVTJRACJE-HNNXBMFYSA-N 1 0 297.443 0.681 50 0 CCAARO Cc1cc(=O)n(CC(=O)NC(C)(C)C[NH+](C)C)nc1C ZINC000534630374 328328413 /nfs/dbraw/zinc/32/84/13/328328413.db2.gz PZABPGSZXJTCJD-UHFFFAOYSA-N 1 0 280.372 0.317 50 0 CCAARO CC[NH+]1CCN(CC(=O)NC[C@H](C)n2cc(C)cn2)CC1 ZINC000534632086 328331563 /nfs/dbraw/zinc/33/15/63/328331563.db2.gz WUEGSUNFRWIBLJ-AWEZNQCLSA-N 1 0 293.415 0.506 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)CCc1[nH]nc(C)c1C ZINC000534639421 328335398 /nfs/dbraw/zinc/33/53/98/328335398.db2.gz QPMOVOJJVXNMBE-RYUDHWBXSA-N 1 0 266.345 0.062 50 0 CCAARO Cc1ccn2cc(CNC(=O)[C@H]3C=CC[NH2+]3)nc2c1 ZINC000534640965 328336297 /nfs/dbraw/zinc/33/62/97/328336297.db2.gz YOQMWZYDAYTRMI-GFCCVEGCSA-N 1 0 256.309 0.787 50 0 CCAARO Cc1cccc2c1NC(=O)CN(CC[NH+](C)C)C2=O ZINC000534652009 328337561 /nfs/dbraw/zinc/33/75/61/328337561.db2.gz OGCHSYVMIOTTPP-UHFFFAOYSA-N 1 0 261.325 0.951 50 0 CCAARO O=C(CCCc1cn[nH]c1)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534656846 328340607 /nfs/dbraw/zinc/34/06/07/328340607.db2.gz KDGQXKRUHWQLDP-KBPBESRZSA-N 1 0 292.383 0.712 50 0 CCAARO Cc1cccc([C@H](CNC(=O)C2(C(N)=O)CC2)[NH+](C)C)c1 ZINC000534657434 328340653 /nfs/dbraw/zinc/34/06/53/328340653.db2.gz VKHQOBCQAQTQGI-ZDUSSCGKSA-N 1 0 289.379 0.979 50 0 CCAARO O=C(C1CC[NH2+]CC1)N1CCC2(COC(=O)O2)CC1 ZINC000534649353 328343922 /nfs/dbraw/zinc/34/39/22/328343922.db2.gz JHHVIEBKPJDPNC-UHFFFAOYSA-N 1 0 268.313 0.514 50 0 CCAARO CC(=O)N1CCO[C@H](C[NH2+]C2CSCCSC2)C1 ZINC000534671720 328347748 /nfs/dbraw/zinc/34/77/48/328347748.db2.gz GCSFUVOWPVMIPC-GFCCVEGCSA-N 1 0 290.454 0.672 50 0 CCAARO Cc1ccc(CNC(=O)NC[C@@]2(O)CCC[NH2+]C2)cc1 ZINC000534663385 328351188 /nfs/dbraw/zinc/35/11/88/328351188.db2.gz TYWLKGQLKKUTPP-OAHLLOKOSA-N 1 0 277.368 0.909 50 0 CCAARO CS[C@H](CO)[C@@H](C)NC(=O)[C@@H]1CCC[N@H+](C)C1 ZINC000096485621 534070293 /nfs/dbraw/zinc/07/02/93/534070293.db2.gz LLLCCAMDOWWHLW-GMTAPVOTSA-N 1 0 260.403 0.557 50 0 CCAARO CN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1CC[NH2+]C1 ZINC000062114595 523279621 /nfs/dbraw/zinc/27/96/21/523279621.db2.gz ZFYVJTAGHVNDDA-LLVKDONJSA-N 1 0 262.309 0.983 50 0 CCAARO Cc1nc(N)sc1CC(=O)N(C)C[C@H]1CCC[N@@H+]1C ZINC000584886755 545102423 /nfs/dbraw/zinc/10/24/23/545102423.db2.gz XSSAKGDYIHUXSP-SNVBAGLBSA-N 1 0 282.413 1.129 50 0 CCAARO C[NH+](C)[C@@H]1C[C@H](Nc2nccn3cnnc23)C1(C)C ZINC000585092172 545102704 /nfs/dbraw/zinc/10/27/04/545102704.db2.gz IBNQNHCOKMNHNI-VHSXEESVSA-N 1 0 260.345 0.687 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CCC[C@H](Cc2nccn2C)C1 ZINC000157534594 524985620 /nfs/dbraw/zinc/98/56/20/524985620.db2.gz DWEJJUOJGUACOD-GHMZBOCLSA-N 1 0 250.346 0.548 50 0 CCAARO CCC(=O)N1CCC(C(N)=O)([NH+]2CCCCC2)CC1 ZINC000001424563 528298075 /nfs/dbraw/zinc/29/80/75/528298075.db2.gz TZZISAVRCXHQMS-UHFFFAOYSA-N 1 0 267.373 0.729 50 0 CCAARO CCCn1nccc1C(=O)N1CCOC[C@H](C[NH+](C)C)C1 ZINC000670455898 545236308 /nfs/dbraw/zinc/23/63/08/545236308.db2.gz YEGGYVUTXLATMT-CYBMUJFWSA-N 1 0 294.399 0.943 50 0 CCAARO Cc1nncn1CC[N@@H+]1CCCN(C(=O)C2CCC2)CC1 ZINC000670460790 545236554 /nfs/dbraw/zinc/23/65/54/545236554.db2.gz PKIVQXVLPMWJED-UHFFFAOYSA-N 1 0 291.399 0.921 50 0 CCAARO O=C(C1CCC1)N1CCC[N@H+](CCN2CCCC2=O)CC1 ZINC000670462241 545236734 /nfs/dbraw/zinc/23/67/34/545236734.db2.gz REPDIKXTJYSZNJ-UHFFFAOYSA-N 1 0 293.411 0.943 50 0 CCAARO OC[C@@H]1CCC[N@H+](CCCNc2ncnc3nc[nH]c32)C1 ZINC000670466665 545237050 /nfs/dbraw/zinc/23/70/50/545237050.db2.gz VNNVRNQGQLGJMH-LLVKDONJSA-N 1 0 290.371 0.811 50 0 CCAARO C[N@@H+]1C[C@@H]2CCC[C@H]1CN(C(=O)Cn1ccccc1=O)C2 ZINC000670472352 545237386 /nfs/dbraw/zinc/23/73/86/545237386.db2.gz HKAASUNTCJSOJR-KBPBESRZSA-N 1 0 289.379 0.791 50 0 CCAARO C[C@@H]1CCCN(C(=O)COC[C@H]2CCCO2)[C@H]1C[NH3+] ZINC000585086660 581630388 /nfs/dbraw/zinc/63/03/88/581630388.db2.gz UKYBIGGMPDPIMF-UPJWGTAASA-N 1 0 270.373 0.768 50 0 CCAARO COC(=O)[C@]12C[NH2+]C[C@H]1CCN2C(=O)OC(C)(C)C ZINC000205362099 581884104 /nfs/dbraw/zinc/88/41/04/581884104.db2.gz JLWQTCIZMBJTKI-RNCFNFMXSA-N 1 0 270.329 0.758 50 0 CCAARO COc1cccc(C)c1C(=O)NCC[N@H+](C)CCO ZINC000952974581 617294710 /nfs/dbraw/zinc/29/47/10/617294710.db2.gz JLAIMTNKXUNVHV-UHFFFAOYSA-N 1 0 266.341 0.658 50 0 CCAARO COC[C@H]1CN(C(=O)NCC2([NH+](C)C)CC2)C[C@H](C)O1 ZINC000864094328 616784527 /nfs/dbraw/zinc/78/45/27/616784527.db2.gz QUVRQKVNWKVHAR-NWDGAFQWSA-N 1 0 285.388 0.526 50 0 CCAARO C[NH2+]C1(C(=O)NCCN2CCOC(C)(C)C2)CCC1 ZINC000888096972 616934067 /nfs/dbraw/zinc/93/40/67/616934067.db2.gz XWVYZWALSDQHRC-UHFFFAOYSA-N 1 0 269.389 0.356 50 0 CCAARO O=C(NCC[C@H]1CCCCO1)C1=NO[C@@]2(C1)CCC[NH2+]C2 ZINC000888096389 631289542 /nfs/dbraw/zinc/28/95/42/631289542.db2.gz FNGCPPXQSBSHHF-IUODEOHRSA-N 1 0 295.383 0.960 50 0 CCAARO O=C(/C=C\c1c(F)cccc1F)N[C@H]1C[NH2+]C[C@H]1O ZINC000888096603 631290693 /nfs/dbraw/zinc/29/06/93/631290693.db2.gz LWVDSSOIMLUHJQ-KBIXYVOKSA-N 1 0 268.263 0.427 50 0 CCAARO CC(C)[N@@H+]1CC[C@@H](CN2CCN(c3nc[nH]n3)CC2)C1 ZINC000299799358 632884466 /nfs/dbraw/zinc/88/44/66/632884466.db2.gz RCLNZMMVNQSKEX-ZDUSSCGKSA-N 1 0 278.404 0.657 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CN(C)C(=O)c1cncnc1N ZINC000192360815 633127625 /nfs/dbraw/zinc/12/76/25/633127625.db2.gz LMSGFDHFFOVEAT-JTQLQIEISA-N 1 0 263.345 0.615 50 0 CCAARO Cc1ccc2oc(=O)n(CC(=O)N[C@@H]3CC[C@@H]([NH3+])C3)c2c1 ZINC000072164745 638694020 /nfs/dbraw/zinc/69/40/20/638694020.db2.gz CREPRLOVTJVMNE-GHMZBOCLSA-N 1 0 289.335 0.899 50 0 CCAARO O=C(NCC1CC[NH+](CCCO)CC1)C1CCC1 ZINC000952973540 649614269 /nfs/dbraw/zinc/61/42/69/649614269.db2.gz ALJUSIPPXPKFMJ-UHFFFAOYSA-N 1 0 254.374 0.997 50 0 CCAARO C[NH2+]Cc1nnc(SCCc2nccn2C)n1C ZINC000426358957 812748100 /nfs/dbraw/zinc/74/81/00/812748100.db2.gz HBOUIRZDOQMSPE-UHFFFAOYSA-N 1 0 266.374 0.603 50 0 CCAARO C[NH+](C)CCN1CC(=O)N[C@@H](CC2CCCCC2)C1=O ZINC000823698133 821533971 /nfs/dbraw/zinc/53/39/71/821533971.db2.gz KJLFJYVJXDWVKX-ZDUSSCGKSA-N 1 0 281.400 0.845 50 0 CCAARO CNc1ncccc1C(=O)N1CCOC[C@@H](C[NH+](C)C)C1 ZINC000824095179 821614966 /nfs/dbraw/zinc/61/49/66/821614966.db2.gz BTAFFEQSLFXGRM-LBPRGKRZSA-N 1 0 292.383 0.774 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)c2cnc(N)s2)C1 ZINC000824412381 821630103 /nfs/dbraw/zinc/63/01/03/821630103.db2.gz LBUYUQKBPKLBHF-SECBINFHSA-N 1 0 284.385 0.423 50 0 CCAARO Cc1cccn2cc(CN3CC[NH2+]CCC3=O)nc12 ZINC000828276667 821755769 /nfs/dbraw/zinc/75/57/69/821755769.db2.gz IMOYGHDSIYGMSD-UHFFFAOYSA-N 1 0 258.325 0.965 50 0 CCAARO O[C@H]1C[N@@H+](C2CSCCSC2)C[C@@H]1N1CCCC1 ZINC000828896753 821846542 /nfs/dbraw/zinc/84/65/42/821846542.db2.gz MGVVAKMGRPAMPY-STQMWFEESA-N 1 0 288.482 0.976 50 0 CCAARO NC(=O)c1ccnc(NCC[N@@H+]2CCC[C@H](CO)C2)c1 ZINC000952871967 841577049 /nfs/dbraw/zinc/57/70/49/841577049.db2.gz FEXRMYXPKTXHLF-NSHDSACASA-N 1 0 278.356 0.297 50 0 CCAARO Cc1ccc(NC(=O)Cn2nnc([C@H]3CC[NH2+]C3)n2)cc1 ZINC000952876402 841581803 /nfs/dbraw/zinc/58/18/03/841581803.db2.gz PKLQBQICLNRXAR-NSHDSACASA-N 1 0 286.339 0.697 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cnn(C)c1C1CC1 ZINC000067460345 853859883 /nfs/dbraw/zinc/85/98/83/853859883.db2.gz VZFKWSWMWZSSCY-OLZOCXBDSA-N 1 0 291.399 0.335 50 0 CCAARO Cn1ccnc1S(=O)(=O)N1CCC([NH+](C)C)CC1 ZINC000669739132 855527800 /nfs/dbraw/zinc/52/78/00/855527800.db2.gz JQYAPBBOOFESRY-UHFFFAOYSA-N 1 0 272.374 0.135 50 0 CCAARO Cc1ccc(O)c(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)c1 ZINC000222820068 230398612 /nfs/dbraw/zinc/39/86/12/230398612.db2.gz CVFBEMPGGRECAJ-ZFWWWQNUSA-N 1 0 290.363 0.982 50 0 CCAARO CSCCC[N@@H+]1C[C@H](NC(=O)CO)[C@@H](C2CC2)C1 ZINC000091416480 349461995 /nfs/dbraw/zinc/46/19/95/349461995.db2.gz MWXJKLOKAHPDHG-NEPJUHHUSA-N 1 0 272.414 0.558 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)OCc2ccccc2)C[C@H]1O ZINC000095742997 185024873 /nfs/dbraw/zinc/02/48/73/185024873.db2.gz IRKGMFWANMCSOS-NWDGAFQWSA-N 1 0 250.298 0.717 50 0 CCAARO CCOC(C[NH+]1CCC([C@H](O)C(=O)OC)CC1)OCC ZINC000095941571 185036451 /nfs/dbraw/zinc/03/64/51/185036451.db2.gz QDNNSEXFHRATLD-ZDUSSCGKSA-N 1 0 289.372 0.631 50 0 CCAARO Cc1cc(C)c2c(ncnc2NC[C@H](O)C[NH+](C)C)n1 ZINC000095353932 349602244 /nfs/dbraw/zinc/60/22/44/349602244.db2.gz DCJXJDUIMYDOGS-NSHDSACASA-N 1 0 275.356 0.976 50 0 CCAARO C[N@@H+]1CCN(Cc2ncc[nH]2)C[C@]12CCNC(=O)CC2 ZINC000095381412 349604856 /nfs/dbraw/zinc/60/48/56/349604856.db2.gz YJUFZLVYSMEDKN-AWEZNQCLSA-N 1 0 277.372 0.196 50 0 CCAARO c1c(COCc2ccccc2)nnn1C[C@@H]1C[NH2+]CCO1 ZINC000095370631 349604130 /nfs/dbraw/zinc/60/41/30/349604130.db2.gz QZSPVNGJLCSLOA-HNNXBMFYSA-N 1 0 288.351 0.983 50 0 CCAARO Nc1n[nH]c(CNC(=O)CCC[NH+]2CCCCC2)n1 ZINC000095385161 349606228 /nfs/dbraw/zinc/60/62/28/349606228.db2.gz IQQZDLZOCMCBDU-UHFFFAOYSA-N 1 0 266.349 0.269 50 0 CCAARO CS[C@H]1CCCC[N@H+](CCNS(C)(=O)=O)C1 ZINC000095432363 349609924 /nfs/dbraw/zinc/60/99/24/349609924.db2.gz OVFHWMPZQVRHHZ-JTQLQIEISA-N 1 0 266.432 0.753 50 0 CCAARO CCS(=O)(=O)N1CCN(c2cc(N(C)C)cn[nH+]2)CC1 ZINC000096098683 349618236 /nfs/dbraw/zinc/61/82/36/349618236.db2.gz PLSUNFNINBWUBW-UHFFFAOYSA-N 1 0 299.400 0.014 50 0 CCAARO Cc1n[nH]cc1C[NH2+]C[C@@H]([C@H]1CCOC1)N1CCOCC1 ZINC000097159503 349629782 /nfs/dbraw/zinc/62/97/82/349629782.db2.gz WQIFYWIFRIPBRH-ZFWWWQNUSA-N 1 0 294.399 0.545 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNS(=O)(=O)[C@@H](C)COC ZINC000097165421 349631244 /nfs/dbraw/zinc/63/12/44/349631244.db2.gz YQMSCPBIVBPPSB-WDEREUQCSA-N 1 0 264.391 0.425 50 0 CCAARO COCCC[N@@H+]1CC[C@@H](CNC(=O)c2cc(C)nn2C)C1 ZINC000097425387 349640933 /nfs/dbraw/zinc/64/09/33/349640933.db2.gz JYGRWLJBOVCAEW-ZDUSSCGKSA-N 1 0 294.399 0.817 50 0 CCAARO Cc1n[nH]c(C[N@H+]2C[C@@H]3C[C@@H](O)[C@@H](O)C[C@@H]3C2)c1Cl ZINC000097759192 349647702 /nfs/dbraw/zinc/64/77/02/349647702.db2.gz PUMLGMUEFVKLGJ-CDJYRKNRSA-N 1 0 285.775 0.935 50 0 CCAARO OCCn1nc(-c2ccco2)nc1C[C@@H]1C[NH2+]CCO1 ZINC000097784722 349648174 /nfs/dbraw/zinc/64/81/74/349648174.db2.gz MCMKXEMAAMAENR-SNVBAGLBSA-N 1 0 278.312 0.061 50 0 CCAARO Cc1nn(C)cc1C[NH+]1CCC2(C[C@H](O)CO2)CC1 ZINC000097514335 349642832 /nfs/dbraw/zinc/64/28/32/349642832.db2.gz KRHSPGOZDZSCSO-ZDUSSCGKSA-N 1 0 265.357 0.844 50 0 CCAARO CSCCC[NH+]1CCN(c2ncc[nH]c2=O)CC1 ZINC000097696211 349646759 /nfs/dbraw/zinc/64/67/59/349646759.db2.gz OFKAWWOPZIHYQM-UHFFFAOYSA-N 1 0 268.386 0.645 50 0 CCAARO C[NH+](C)CCNc1c(=O)c(=O)c1NCc1ccccn1 ZINC000101690056 349668526 /nfs/dbraw/zinc/66/85/26/349668526.db2.gz ZVLRIJJHCVQDFR-UHFFFAOYSA-N 1 0 274.324 0.263 50 0 CCAARO CN1C[C@H](C(=O)NC[C@@H](c2cccs2)[NH+](C)C)CC1=O ZINC000046144113 282177182 /nfs/dbraw/zinc/17/71/82/282177182.db2.gz RDZXIPTXUVPKRL-MNOVXSKESA-N 1 0 295.408 0.945 50 0 CCAARO CCNS(=O)(=O)N1C[C@@H]2CCC[N@@H+]2C[C@@H]1CC ZINC000106917487 349735175 /nfs/dbraw/zinc/73/51/75/349735175.db2.gz KZWYLFJLUAIBFG-QWRGUYRKSA-N 1 0 261.391 0.399 50 0 CCAARO Cc1csc(C(=O)N2CCOC[C@H]2C[N@H+](C)CCO)c1 ZINC000085470255 179075364 /nfs/dbraw/zinc/07/53/64/179075364.db2.gz ZNMLXZVVDDLRGU-GFCCVEGCSA-N 1 0 298.408 0.822 50 0 CCAARO CCN1CCO[C@@H](C(=O)N[C@@H]2CCCC[C@H]2[NH3+])C1 ZINC000128614584 187379816 /nfs/dbraw/zinc/37/98/16/187379816.db2.gz CMDSWENGHQWAMW-IJLUTSLNSA-N 1 0 255.362 0.093 50 0 CCAARO CC[C@H](CO)[NH2+]Cc1ccc2c(c1)n(C)c(=O)n2C ZINC000002350460 347966487 /nfs/dbraw/zinc/96/64/87/347966487.db2.gz XPUICAPUNALBPC-LLVKDONJSA-N 1 0 263.341 0.738 50 0 CCAARO CCn1nc(C(F)(F)F)cc1C(=O)NCC[NH3+] ZINC000002554734 347969076 /nfs/dbraw/zinc/96/90/76/347969076.db2.gz ABLMJWNYBRWDHV-UHFFFAOYSA-N 1 0 250.224 0.610 50 0 CCAARO CCOC(=O)c1ccc2c(c1)[n+](CCO)c(C)n2CCO ZINC000000262673 347943313 /nfs/dbraw/zinc/94/33/13/347943313.db2.gz XKUNENGEWIWULA-UHFFFAOYSA-N 1 0 293.343 0.399 50 0 CCAARO CCOC(=O)[C@]1(CC)C[C@H](CSC(N)=[NH2+])OC1=O ZINC000004117703 347989373 /nfs/dbraw/zinc/98/93/73/347989373.db2.gz PCNYWKNVPTYZLX-HQJQHLMTSA-N 1 0 274.342 0.888 50 0 CCAARO CC[C@@H](C)NC(=O)C(=O)NC[C@H]1CCC[N@@H+]1CC ZINC000004497943 347995990 /nfs/dbraw/zinc/99/59/90/347995990.db2.gz GCKKTODIRTYWCM-GHMZBOCLSA-N 1 0 255.362 0.502 50 0 CCAARO CN(C)CC[NH2+]Cc1ccc2c(c1)n(C)c(=O)n2C ZINC000019735715 348068633 /nfs/dbraw/zinc/06/86/33/348068633.db2.gz JLJDFEMVLSVJAX-UHFFFAOYSA-N 1 0 262.357 0.528 50 0 CCAARO O=S1(=O)C[C@H]([NH2+]CCCc2ccccc2)[C@H](O)C1 ZINC000013735448 348030494 /nfs/dbraw/zinc/03/04/94/348030494.db2.gz GBHFIYHKHQUKJC-QWHCGFSZSA-N 1 0 269.366 0.367 50 0 CCAARO CCNC(=O)[C@@H]1CCC[N@@H+](C2CCN(C)CC2)C1 ZINC000014972211 348037849 /nfs/dbraw/zinc/03/78/49/348037849.db2.gz JXGRLWDWCQMTCG-GFCCVEGCSA-N 1 0 253.390 0.929 50 0 CCAARO CN(C)S(=O)(=O)NCCc1[nH+]cc2ccccn21 ZINC000031773148 348127756 /nfs/dbraw/zinc/12/77/56/348127756.db2.gz BEBWDUPSPMNWOA-UHFFFAOYSA-N 1 0 268.342 0.273 50 0 CCAARO COC(=O)C1CCN(C(=O)n2cc[n+](C)c2)CC1 ZINC000032628685 348135842 /nfs/dbraw/zinc/13/58/42/348135842.db2.gz HUCHFHCQAODNPN-UHFFFAOYSA-N 1 0 252.294 0.166 50 0 CCAARO Cc1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C2)cc1C ZINC000036284577 348163634 /nfs/dbraw/zinc/16/36/34/348163634.db2.gz AMPQTBJWHLPVEI-NSHDSACASA-N 1 0 254.355 0.944 50 0 CCAARO CN(CCOc1ccc(Cl)cc1)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037799228 348205139 /nfs/dbraw/zinc/20/51/39/348205139.db2.gz PXHYSOSCUYXWHK-WCQYABFASA-N 1 0 298.770 0.900 50 0 CCAARO CN(CCOc1ccc(Cl)cc1)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037799229 348205184 /nfs/dbraw/zinc/20/51/84/348205184.db2.gz PXHYSOSCUYXWHK-YPMHNXCESA-N 1 0 298.770 0.900 50 0 CCAARO COCC[N@H+](C)CCCNC(=O)c1cnc(C)cn1 ZINC000041951253 348262605 /nfs/dbraw/zinc/26/26/05/348262605.db2.gz ACWZDFPENSAAEN-UHFFFAOYSA-N 1 0 266.345 0.483 50 0 CCAARO Cc1cc(C(=O)NC[C@@H](C(C)C)N2CC[NH+](C)CC2)on1 ZINC000042579772 348285446 /nfs/dbraw/zinc/28/54/46/348285446.db2.gz WCCWWQRWRXXYLM-ZDUSSCGKSA-N 1 0 294.399 0.985 50 0 CCAARO [NH3+]C[C@@H]1CCN(S(=O)(=O)Cc2ccc(F)cc2)C1 ZINC000050246879 348472147 /nfs/dbraw/zinc/47/21/47/348472147.db2.gz BXGYIIFGYQODJK-NSHDSACASA-N 1 0 272.345 0.936 50 0 CCAARO CCN(Cc1nc(COC)no1)C(=O)[C@@H]1CC[NH2+]C1 ZINC000055226882 348573868 /nfs/dbraw/zinc/57/38/68/348573868.db2.gz GFPLJXKGVJZVQE-SECBINFHSA-N 1 0 268.317 0.174 50 0 CCAARO O=C(NC[C@@H]1C[N@@H+]2CCC[C@H]2CO1)c1ccncc1 ZINC000061650328 348657386 /nfs/dbraw/zinc/65/73/86/348657386.db2.gz GUOYOEOCFCWMNF-QWHCGFSZSA-N 1 0 261.325 0.675 50 0 CCAARO O=C(NC[C@@H]1C[N@@H+]2CCC[C@@H]2CO1)c1ccncc1 ZINC000058265210 348623858 /nfs/dbraw/zinc/62/38/58/348623858.db2.gz GUOYOEOCFCWMNF-CHWSQXEVSA-N 1 0 261.325 0.675 50 0 CCAARO O=C(NC1CC1)C(=O)N1CC[NH+](CC2CCCC2)CC1 ZINC000058363734 348626034 /nfs/dbraw/zinc/62/60/34/348626034.db2.gz CEPQJEUKFUKMRM-UHFFFAOYSA-N 1 0 279.384 0.599 50 0 CCAARO COc1c(C[NH2+][C@H](C)CN2CCCC2=O)c(C)nn1C ZINC000058426859 348627694 /nfs/dbraw/zinc/62/76/94/348627694.db2.gz IXADPDDZYWCAFH-SNVBAGLBSA-N 1 0 280.372 0.838 50 0 CCAARO C[C@@H]1CCCN(C(=O)CC[NH2+]CCCN2CCOCC2)C1 ZINC000065393895 348712889 /nfs/dbraw/zinc/71/28/89/348712889.db2.gz ZHROTJYSDKPBIB-OAHLLOKOSA-N 1 0 297.443 0.947 50 0 CCAARO C[C@@H]1CCC[N@H+](CCNC(=O)c2ccnn2C)C1 ZINC000065403725 348713342 /nfs/dbraw/zinc/71/33/42/348713342.db2.gz MNPLLWLSTJOPSZ-LLVKDONJSA-N 1 0 250.346 0.882 50 0 CCAARO C[C@H](Cn1cccn1)NC(=O)N1CCC[N@H+](C)CC1 ZINC000065415591 348715320 /nfs/dbraw/zinc/71/53/20/348715320.db2.gz YRURDMQKMIKVOM-GFCCVEGCSA-N 1 0 265.361 0.619 50 0 CCAARO CN1C[C@@H](C(=O)NC[C@@H](c2ccsc2)[NH+](C)C)CC1=O ZINC000065588476 348723039 /nfs/dbraw/zinc/72/30/39/348723039.db2.gz PZQXRMVCHYVSML-RYUDHWBXSA-N 1 0 295.408 0.945 50 0 CCAARO COC(=O)CCC(=O)N1CC[C@@H]2CC[C@H](C1)[N@@H+]2C ZINC000067603583 348778545 /nfs/dbraw/zinc/77/85/45/348778545.db2.gz JPCXQRJAHCKBNR-WDEREUQCSA-N 1 0 254.330 0.635 50 0 CCAARO CN(C)Cc1nc(C(=O)NC[C@H]2CC[N@H+](C)C2)cs1 ZINC000067677275 348781444 /nfs/dbraw/zinc/78/14/44/348781444.db2.gz OYFRAJFIFXHCEL-SNVBAGLBSA-N 1 0 282.413 0.886 50 0 CCAARO CC(C)CC[C@@]1(C2CC[NH2+]CC2)NC(=O)N(CCO)C1=O ZINC000067805347 348786032 /nfs/dbraw/zinc/78/60/32/348786032.db2.gz VRQLZOZIKJFOFB-HNNXBMFYSA-N 1 0 297.399 0.705 50 0 CCAARO CCn1c(=O)n(CCn2ccnc2)nc1[C@@H]1CCC[NH2+]C1 ZINC000067849980 348787321 /nfs/dbraw/zinc/78/73/21/348787321.db2.gz RTINTVMTCFWYOG-GFCCVEGCSA-N 1 0 290.371 0.428 50 0 CCAARO COc1ccccc1CN1CC[NH2+]C[C@H]1CCO ZINC000066323399 348740124 /nfs/dbraw/zinc/74/01/24/348740124.db2.gz BRRNQLVPFAHEDW-CYBMUJFWSA-N 1 0 250.342 0.851 50 0 CCAARO Cc1cc(N2CCC[C@@H]2Cn2cncn2)nc(N)[nH+]1 ZINC000069588997 348853111 /nfs/dbraw/zinc/85/31/11/348853111.db2.gz GTMPLTRVVLKDJZ-SNVBAGLBSA-N 1 0 259.317 0.628 50 0 CCAARO COCC(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069928344 348866964 /nfs/dbraw/zinc/86/69/64/348866964.db2.gz YRYKMAWKVZLQQZ-LLVKDONJSA-N 1 0 258.362 0.184 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)[C@H]2COc3ccccc32)CCO1 ZINC000070389437 348885905 /nfs/dbraw/zinc/88/59/05/348885905.db2.gz AKHMRRZHDUYLRO-PWSUYJOCSA-N 1 0 262.309 0.349 50 0 CCAARO C[NH+](C)CC(C)(C)CNC(=O)N[C@H]1CCS(=O)(=O)C1 ZINC000071920289 348913643 /nfs/dbraw/zinc/91/36/43/348913643.db2.gz JBUMIOPNHCJPSY-JTQLQIEISA-N 1 0 291.417 0.061 50 0 CCAARO O=C1CN(c2nc(-c3cccnc3)nc3c2C[NH2+]C3)CCN1 ZINC000072153746 348915910 /nfs/dbraw/zinc/91/59/10/348915910.db2.gz NNIBAIPWQGPXER-UHFFFAOYSA-N 1 0 296.334 0.078 50 0 CCAARO C[C@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1ccncc1 ZINC000072300583 348920227 /nfs/dbraw/zinc/92/02/27/348920227.db2.gz CEHPJQAZQFWYHK-AAEUAGOBSA-N 1 0 283.397 0.841 50 0 CCAARO CCC[NH+]1CCC(NC(=O)NC[C@@H](O)C2CC2)CC1 ZINC000074710447 348999588 /nfs/dbraw/zinc/99/95/88/348999588.db2.gz CDKWVRPIZLZXOH-CYBMUJFWSA-N 1 0 269.389 0.931 50 0 CCAARO COc1ccc([C@H](O)C[NH2+][C@@H]2CCc3ncnn3C2)cc1 ZINC000075603482 349040775 /nfs/dbraw/zinc/04/07/75/349040775.db2.gz LIDGRHAEKNDSPB-TZMCWYRMSA-N 1 0 288.351 0.925 50 0 CCAARO C[N@H+](CCC(=O)NC(N)=O)Cc1nc2ccccc2o1 ZINC000083859388 349311829 /nfs/dbraw/zinc/31/18/29/349311829.db2.gz PEVORPDRUZDEOF-UHFFFAOYSA-N 1 0 276.296 0.845 50 0 CCAARO COc1ccccc1N1CCN(C(=O)C2C[NH2+]C2)CC1 ZINC000090035521 349423711 /nfs/dbraw/zinc/42/37/11/349423711.db2.gz QODPPCLYDIEJQG-UHFFFAOYSA-N 1 0 275.352 0.563 50 0 CCAARO CCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 ZINC000089960213 349416098 /nfs/dbraw/zinc/41/60/98/349416098.db2.gz JWBUFKYKBYQELZ-NWDGAFQWSA-N 1 0 260.403 0.638 50 0 CCAARO CC[N@H+](C)C[C@@H]1CN(c2nnc(C)s2)C[C@@H]1CO ZINC000091304263 180131461 /nfs/dbraw/zinc/13/14/61/180131461.db2.gz JUIRLWOFXHPLPE-GHMZBOCLSA-N 1 0 270.402 0.843 50 0 CCAARO C[N@@H+]1CCC[C@H](CCC(=O)NCc2cc(=O)[nH]cn2)C1 ZINC000091452177 180159012 /nfs/dbraw/zinc/15/90/12/180159012.db2.gz NQPRXEZDKUAJCT-LLVKDONJSA-N 1 0 278.356 0.508 50 0 CCAARO Cc1nc(CN2CC3(CC[NH2+]CC3)CCC2=O)no1 ZINC000091410443 180148213 /nfs/dbraw/zinc/14/82/13/180148213.db2.gz PLEGUMISKBXTQR-UHFFFAOYSA-N 1 0 264.329 0.870 50 0 CCAARO Cn1ncnc1CCN1CC2(CC[NH2+]CC2)CCC1=O ZINC000091536453 180182400 /nfs/dbraw/zinc/18/24/00/180182400.db2.gz BABHRZMRIFEWOB-UHFFFAOYSA-N 1 0 277.372 0.350 50 0 CCAARO CN1CCO[C@@H](C[NH2+]Cc2ccc3c(c2)OCCO3)C1 ZINC000105472087 186059267 /nfs/dbraw/zinc/05/92/67/186059267.db2.gz KQZWLBQEWAHMIT-ZDUSSCGKSA-N 1 0 278.352 0.878 50 0 CCAARO Cc1cc(C(=O)NCC[NH+]2CCCC2)c(=O)[nH]c1C ZINC000091908406 180284546 /nfs/dbraw/zinc/28/45/46/180284546.db2.gz VHSYZPJEYHFNRA-UHFFFAOYSA-N 1 0 263.341 0.817 50 0 CCAARO COCC[C@]1(O)CC[N@H+](CCn2ccnc2)C[C@H]1C ZINC000092062254 180315349 /nfs/dbraw/zinc/31/53/49/180315349.db2.gz NIDARASLPVUCSA-ZIAGYGMSSA-N 1 0 267.373 0.993 50 0 CCAARO C[NH2+]C[C@H]1CCCN1S(=O)(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000133193501 350328591 /nfs/dbraw/zinc/32/85/91/350328591.db2.gz CCEOHBAZAYVOCH-GRYCIOLGSA-N 1 0 291.417 0.024 50 0 CCAARO Cc1cnc(N)nc1NC[C@H](O)C[NH+]1CCCCC1 ZINC000092045508 180310530 /nfs/dbraw/zinc/31/05/30/180310530.db2.gz AUZJMCICWHLVDE-NSHDSACASA-N 1 0 265.361 0.626 50 0 CCAARO CCc1cc(C(=O)N2C[C@H](CO)[C@H](C[NH+](C)C)C2)ccn1 ZINC000092106920 180326625 /nfs/dbraw/zinc/32/66/25/180326625.db2.gz XKZIXTLRLRCDKN-ZIAGYGMSSA-N 1 0 291.395 0.886 50 0 CCAARO C[C@H](C1CC1)n1nccc1NC(=O)[C@@H]1C[NH2+]CCO1 ZINC000150718859 350481828 /nfs/dbraw/zinc/48/18/28/350481828.db2.gz YEWASZMPEDSQRB-KOLCDFICSA-N 1 0 264.329 0.781 50 0 CCAARO Cc1cnc(C(=O)NC[C@@H]2C[N@@H+]3CCC[C@H]3CO2)cn1 ZINC000106633585 186130005 /nfs/dbraw/zinc/13/00/05/186130005.db2.gz YHGMGMOGDZUIBG-NWDGAFQWSA-N 1 0 276.340 0.378 50 0 CCAARO Cc1cc(CN2CC[N@@H+](C[C@@H](C)O)[C@@H](C)C2)no1 ZINC000106840883 186139408 /nfs/dbraw/zinc/13/94/08/186139408.db2.gz NKQONHMFOJZCGQ-WDEREUQCSA-N 1 0 253.346 0.870 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C1 ZINC000151009612 350489421 /nfs/dbraw/zinc/48/94/21/350489421.db2.gz CVURHBKUFSRHNI-NSHDSACASA-N 1 0 289.335 0.842 50 0 CCAARO C[C@H]1CN(C(=O)CCc2cnn(C)c2)C[C@H](C)[NH2+]1 ZINC000153941771 350569241 /nfs/dbraw/zinc/56/92/41/350569241.db2.gz QIFVNBMZCLKRMP-QWRGUYRKSA-N 1 0 250.346 0.562 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 ZINC000109040358 186241064 /nfs/dbraw/zinc/24/10/64/186241064.db2.gz JCVQFTKZKFQDTJ-VHSXEESVSA-N 1 0 272.374 0.168 50 0 CCAARO CO[C@@H]1CCN(Cc2noc(C3CC3)n2)[C@H](C[NH3+])C1 ZINC000161197332 350715221 /nfs/dbraw/zinc/71/52/21/350715221.db2.gz TVKABZAKVIYDOH-WDEREUQCSA-N 1 0 266.345 0.885 50 0 CCAARO [NH3+]CCNS(=O)(=O)c1cc(F)ccc1Cl ZINC000162526069 350744982 /nfs/dbraw/zinc/74/49/82/350744982.db2.gz ZMAKLZHRTKEGKC-UHFFFAOYSA-N 1 0 252.698 0.716 50 0 CCAARO O=c1cc(Oc2ccc(N3CC[NH2+]CC3)cc2)nc[nH]1 ZINC000164589797 350781014 /nfs/dbraw/zinc/78/10/14/350781014.db2.gz XBWPWRDOVBXBJN-UHFFFAOYSA-N 1 0 272.308 0.972 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CCC[C@H](C2OCCO2)C1 ZINC000182105197 351348237 /nfs/dbraw/zinc/34/82/37/351348237.db2.gz AOCLDIVDCJJYHX-QWRGUYRKSA-N 1 0 254.330 0.350 50 0 CCAARO CC(=O)c1ccc(CNC(=O)[C@H]2CCC[NH2+]2)nc1C ZINC000195554898 351918961 /nfs/dbraw/zinc/91/89/61/351918961.db2.gz HQIKTYFTPCZAPG-CYBMUJFWSA-N 1 0 261.325 0.961 50 0 CCAARO CCOCCO[C@H]1CCN(C(=O)[C@H]2CCC[NH2+]2)C1 ZINC000195554702 351919054 /nfs/dbraw/zinc/91/90/54/351919054.db2.gz AFYWBLBOLPGHTP-NWDGAFQWSA-N 1 0 256.346 0.392 50 0 CCAARO Cc1nn(C(C)C)c(C)c1CN(C)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000215677612 351936879 /nfs/dbraw/zinc/93/68/79/351936879.db2.gz KSGUQRBYEHQEDY-TZMCWYRMSA-N 1 0 294.399 0.762 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)c2cnc(N)nc2C)C1 ZINC000215751180 351938145 /nfs/dbraw/zinc/93/81/45/351938145.db2.gz KMLZHOXVLRJZIZ-LLVKDONJSA-N 1 0 293.371 0.065 50 0 CCAARO CC(C)c1nccn1CCCNC(=O)c1c[nH]c(=O)[nH]1 ZINC000216349077 351940899 /nfs/dbraw/zinc/94/08/99/351940899.db2.gz GLXXIEQWRLNEQB-UHFFFAOYSA-N 1 0 277.328 0.843 50 0 CCAARO Cc1[nH]nc2ncc(C(=O)N3C[C@H]4C[NH2+]C[C@H]4C3)cc12 ZINC000195243562 351905168 /nfs/dbraw/zinc/90/51/68/351905168.db2.gz INDGLCCFXHFAOU-PHIMTYICSA-N 1 0 271.324 0.558 50 0 CCAARO CN(C[C@@H]1COc2ccccc2O1)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000226828531 352035021 /nfs/dbraw/zinc/03/50/21/352035021.db2.gz LHCBSTUXTFXFJA-IJLUTSLNSA-N 1 0 292.335 0.008 50 0 CCAARO CC[N@@H+]1C[C@@H](C)[C@@H](NS(=O)(=O)c2cncc(F)c2)C1 ZINC000229310908 352089806 /nfs/dbraw/zinc/08/98/06/352089806.db2.gz FKOPLBWSAGAWTA-SKDRFNHKSA-N 1 0 287.360 0.839 50 0 CCAARO C[C@H](C(=O)N[C@H]1CC[N@@H+]2CCCC[C@@H]12)S(C)(=O)=O ZINC000229445109 352091399 /nfs/dbraw/zinc/09/13/99/352091399.db2.gz MKNCEXREFDWOFL-VWYCJHECSA-N 1 0 274.386 0.163 50 0 CCAARO CC[C@@H]1CN(C(=O)COC[C@H]2CCCO2)C[C@@H]1[NH+](C)C ZINC000229917296 352097641 /nfs/dbraw/zinc/09/76/41/352097641.db2.gz RYWKUONYHYWLNA-MCIONIFRSA-N 1 0 284.400 0.981 50 0 CCAARO Cc1nc(N(C)C)nc(N2CC[N@@H+](C[C@H](C)O)C[C@@H]2C)n1 ZINC000230196447 352107534 /nfs/dbraw/zinc/10/75/34/352107534.db2.gz DEFBRTVCTYBULE-QWRGUYRKSA-N 1 0 294.403 0.137 50 0 CCAARO C[C@@H]1CCCN(C(=O)COC[C@@H]2CCCO2)[C@@H]1C[NH3+] ZINC000237500634 352268960 /nfs/dbraw/zinc/26/89/60/352268960.db2.gz UKYBIGGMPDPIMF-FRRDWIJNSA-N 1 0 270.373 0.768 50 0 CCAARO Cc1nn(C)cc1NC(=O)CN1CCC[N@@H+]2CCC[C@H]2C1 ZINC000244899329 352315567 /nfs/dbraw/zinc/31/55/67/352315567.db2.gz ZHXVWJSGFGGDLN-ZDUSSCGKSA-N 1 0 291.399 0.837 50 0 CCAARO Cn1cc(N2CCN(C(=O)[C@@H]3CCC[C@H]([NH3+])C3)CC2)cn1 ZINC000237692050 352278771 /nfs/dbraw/zinc/27/87/71/352278771.db2.gz NCGAZHACCZGYCC-OLZOCXBDSA-N 1 0 291.399 0.586 50 0 CCAARO [NH3+]C[C@@H]1CCCCN1C(=O)CCN1CCCC1=O ZINC000237824719 352284481 /nfs/dbraw/zinc/28/44/81/352284481.db2.gz PWIDTKRANVYXPJ-NSHDSACASA-N 1 0 253.346 0.339 50 0 CCAARO NC(=O)c1ccc(OCCC(=O)N2CC[C@@H]([NH3+])C2)cc1 ZINC000237980063 352291884 /nfs/dbraw/zinc/29/18/84/352291884.db2.gz QUBDIVLXXMLGGV-LLVKDONJSA-N 1 0 277.324 0.114 50 0 CCAARO O=C([C@H]1CCC[NH2+]1)N1CC[C@@H](Oc2cccnc2)C1 ZINC000238000825 352294051 /nfs/dbraw/zinc/29/40/51/352294051.db2.gz FPZZAYHRAHHOKL-CHWSQXEVSA-N 1 0 261.325 0.813 50 0 CCAARO Cc1ccn(CCN2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)n1 ZINC000240971673 352304947 /nfs/dbraw/zinc/30/49/47/352304947.db2.gz UAWBGQUMEPBFEL-GJZGRUSLSA-N 1 0 278.400 0.723 50 0 CCAARO O=C1N[C@H]2CCC[C@@H]1C[N@H+](CCCn1cccn1)C2 ZINC000244734441 352311959 /nfs/dbraw/zinc/31/19/59/352311959.db2.gz NFOSXXMMOUMKAI-OLZOCXBDSA-N 1 0 262.357 0.874 50 0 CCAARO C[N@@H+](Cc1cc(=O)n2ccccc2n1)C[C@@H]1COCCO1 ZINC000244795853 352313418 /nfs/dbraw/zinc/31/34/18/352313418.db2.gz RORLMOMSCYPWOA-CYBMUJFWSA-N 1 0 289.335 0.542 50 0 CCAARO CC(=O)N1CCC[C@@H]1C(=O)N1C[C@@H](C)[NH2+][C@H](C)C1 ZINC000246665378 352378446 /nfs/dbraw/zinc/37/84/46/352378446.db2.gz DUELELRPMFBHOT-CKYFFXLPSA-N 1 0 253.346 0.206 50 0 CCAARO Cc1ncc(C(=O)N2C[C@@H]3CC[C@@H]([NH3+])[C@H]3C2)c(C)n1 ZINC000248692760 352455012 /nfs/dbraw/zinc/45/50/12/352455012.db2.gz YDBACHGWTLHNPC-WCFLWFBJSA-N 1 0 260.341 0.903 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)c2ccc(F)cn2)C[C@H]1CO ZINC000257181621 352549487 /nfs/dbraw/zinc/54/94/87/352549487.db2.gz FSNPZTVHTZRDDM-JOYOIKCWSA-N 1 0 267.304 0.215 50 0 CCAARO COCc1nc2n(n1)CCC[C@@H]2N[C@H]1C[C@H](C)[N@H+](C)C1 ZINC000252477292 352515724 /nfs/dbraw/zinc/51/57/24/352515724.db2.gz LNQJVUPBNCJHBC-SRVKXCTJSA-N 1 0 279.388 0.942 50 0 CCAARO CS[C@H](CO)[C@@H](C)NC(=O)[C@H]1CCC[N@H+](C)C1 ZINC000252486561 352516730 /nfs/dbraw/zinc/51/67/30/352516730.db2.gz LLLCCAMDOWWHLW-OUAUKWLOSA-N 1 0 260.403 0.557 50 0 CCAARO CC(=O)N1CC[C@H](C(=O)N2C[C@@H](C)[NH2+][C@@H](C)C2)C1 ZINC000252656475 352521836 /nfs/dbraw/zinc/52/18/36/352521836.db2.gz GMDBUOYORHWFCL-UMNHJUIQSA-N 1 0 253.346 0.064 50 0 CCAARO Nc1nc([C@H]2C[C@@H]([NH3+])C2)cc(N2CCSCC2)n1 ZINC000253378431 352532147 /nfs/dbraw/zinc/53/21/47/352532147.db2.gz FFLLRNFLQWLENS-DTORHVGOSA-N 1 0 265.386 0.817 50 0 CCAARO COc1cccc(C[N@@H+]2C[C@@H](CO)[C@H](C(=O)N(C)C)C2)c1 ZINC000253401597 352533000 /nfs/dbraw/zinc/53/30/00/352533000.db2.gz FSBVYLGIKOHTME-DZGCQCFKSA-N 1 0 292.379 0.824 50 0 CCAARO COc1ccccc1[C@@H](O)CNC(=O)[C@H]1CCCC[NH2+]1 ZINC000154301812 188134927 /nfs/dbraw/zinc/13/49/27/188134927.db2.gz SNHHAQBACLCKPW-OLZOCXBDSA-N 1 0 278.352 0.987 50 0 CCAARO Cn1cc([C@@H]2CN(C(=O)[C@H]3CCC[C@H]3[NH3+])CCO2)cn1 ZINC000299738567 354042752 /nfs/dbraw/zinc/04/27/52/354042752.db2.gz CGJGMTLYQSODKN-XQQFMLRXSA-N 1 0 278.356 0.447 50 0 CCAARO CC(=O)NC[C@@H]1CN(C(=O)C2([NH3+])CCCCC2)CCO1 ZINC000299753151 354046270 /nfs/dbraw/zinc/04/62/70/354046270.db2.gz XAUFYGROPMGESE-GFCCVEGCSA-N 1 0 283.372 0.012 50 0 CCAARO Cc1cccc(N2CCC(NC(=O)[C@@H]([NH3+])[C@@H](C)O)CC2)c1 ZINC000299765564 354049539 /nfs/dbraw/zinc/04/95/39/354049539.db2.gz OGHVHPJBRUKWHW-DOMZBBRYSA-N 1 0 291.395 0.788 50 0 CCAARO CN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH2+]CC2 ZINC000299782994 354051579 /nfs/dbraw/zinc/05/15/79/354051579.db2.gz JPHVDHFMBNJPBR-UHFFFAOYSA-N 1 0 274.324 0.598 50 0 CCAARO CCO[C@@H]1C[C@@H]1C(=O)N1CC[N@H+](C[C@H](C)O)[C@@H](CC)C1 ZINC000331483788 354587748 /nfs/dbraw/zinc/58/77/48/354587748.db2.gz XPOOJTVGXPUIHL-XDQVBPFNSA-N 1 0 284.400 0.715 50 0 CCAARO CCCOCc1ccccc1CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000361958389 138039359 /nfs/dbraw/zinc/03/93/59/138039359.db2.gz YGGRFOHEVQYIOM-CABCVRRESA-N 1 0 292.379 0.952 50 0 CCAARO NC(=O)[C@@H]1CC=CC[C@H]1NC(=O)c1ccc(C[NH3+])cc1 ZINC000584891267 359232078 /nfs/dbraw/zinc/23/20/78/359232078.db2.gz YJCRCQFXHUBSFU-CHWSQXEVSA-N 1 0 273.336 0.695 50 0 CCAARO Cn1nc(CO)c2c1CC[N@@H+](C1CCOCC1)C2 ZINC000584897934 359238531 /nfs/dbraw/zinc/23/85/31/359238531.db2.gz LKWFHQYZMMQTBJ-UHFFFAOYSA-N 1 0 251.330 0.450 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)CCSC ZINC000584898705 359239049 /nfs/dbraw/zinc/23/90/49/359239049.db2.gz IPDNCKGWMWFOHZ-QWRGUYRKSA-N 1 0 260.403 0.963 50 0 CCAARO Cc1cc(=O)c(C(=O)N2CCC[C@H]([NH+](C)C)C2)cn1C ZINC000584898281 359239150 /nfs/dbraw/zinc/23/91/50/359239150.db2.gz PNWMUECRIIYIGP-LBPRGKRZSA-N 1 0 277.368 0.860 50 0 CCAARO Cn1nc(CO)c2c1CC[N@@H+]([C@@H]1CCSC1)C2 ZINC000584901702 359241545 /nfs/dbraw/zinc/24/15/45/359241545.db2.gz QRUVMPRHBNBGRF-SECBINFHSA-N 1 0 253.371 0.776 50 0 CCAARO CN(C)C(=O)[C@H]1C[N@@H+](C2Cc3ccccc3C2)CCO1 ZINC000584902209 359243026 /nfs/dbraw/zinc/24/30/26/359243026.db2.gz DSNGHAQXGGDWGZ-OAHLLOKOSA-N 1 0 274.364 0.943 50 0 CCAARO Cc1ocnc1C(=O)NC[C@H]1COCC[N@@H+](C)C1 ZINC000584904183 359243752 /nfs/dbraw/zinc/24/37/52/359243752.db2.gz VPDFQZWYQXBELO-SNVBAGLBSA-N 1 0 253.302 0.291 50 0 CCAARO Cc1n[nH]c(C)c1CC(=O)NCC[N@@H+]1CCC[C@@H](CO)C1 ZINC000584884723 359223872 /nfs/dbraw/zinc/22/38/72/359223872.db2.gz FSLMIAATLFFWHA-CYBMUJFWSA-N 1 0 294.399 0.390 50 0 CCAARO CCOC(=O)[C@H]1CCC[N@H+](C[C@@H](O)Cn2cccn2)C1 ZINC000178555022 189126545 /nfs/dbraw/zinc/12/65/45/189126545.db2.gz WGBARWOESWCSHJ-QWHCGFSZSA-N 1 0 281.356 0.519 50 0 CCAARO COc1cccc(OCC(=O)N2CC[C@@H](C[NH3+])C2)c1 ZINC000178527894 189124215 /nfs/dbraw/zinc/12/42/15/189124215.db2.gz MUOSAEBWTWOMRF-NSHDSACASA-N 1 0 264.325 0.881 50 0 CCAARO COc1cccc(OCC(=O)N2CC[C@H](C[NH3+])C2)c1 ZINC000178527884 189124379 /nfs/dbraw/zinc/12/43/79/189124379.db2.gz MUOSAEBWTWOMRF-LLVKDONJSA-N 1 0 264.325 0.881 50 0 CCAARO CO[C@H]1CC[N@H+](Cc2cccc(OCC(N)=O)c2)C1 ZINC000216429340 189704224 /nfs/dbraw/zinc/70/42/24/189704224.db2.gz NNWSDNUGHFQBSN-ZDUSSCGKSA-N 1 0 264.325 0.771 50 0 CCAARO C[NH2+]CC(=O)NCc1noc(-c2ccc3c(c2)OCO3)n1 ZINC000071776431 184576359 /nfs/dbraw/zinc/57/63/59/184576359.db2.gz REFRHNDXJRFXBC-UHFFFAOYSA-N 1 0 290.279 0.301 50 0 CCAARO CCN1C(=O)[C@@H]2[C@H](C)[NH2+][C@@]3(c4ccccc4NC3=O)[C@H]2C1=O ZINC000247965764 285174966 /nfs/dbraw/zinc/17/49/66/285174966.db2.gz QKIYMDNBGNAZDY-COWRGJDNSA-N 1 0 299.330 0.447 50 0 CCAARO C[N@@H+]1CCN(Cc2cccc3nonc32)C[C@@H]1CCO ZINC000023373453 388802548 /nfs/dbraw/zinc/80/25/48/388802548.db2.gz GFUIKDAXBZBXKO-LBPRGKRZSA-N 1 0 276.340 0.721 50 0 CCAARO COCCN(C)C(=O)C[C@@H]1C(=O)NCC[N@H+]1CCC(C)C ZINC000012058136 388778527 /nfs/dbraw/zinc/77/85/27/388778527.db2.gz NPIDXBNSIZMEDH-CYBMUJFWSA-N 1 0 299.415 0.328 50 0 CCAARO Cc1cccc(Cn2cnc3c(cnn3CC[NH3+])c2=O)c1 ZINC000026421689 388822483 /nfs/dbraw/zinc/82/24/83/388822483.db2.gz OPPQXEHKFWXVQI-UHFFFAOYSA-N 1 0 283.335 0.908 50 0 CCAARO CC[N@H+](CCO)Cc1cccc(S(=O)(=O)N(C)C)c1 ZINC000049754512 388923995 /nfs/dbraw/zinc/92/39/95/388923995.db2.gz DPAQHKMJKQBNBR-UHFFFAOYSA-N 1 0 286.397 0.751 50 0 CCAARO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cnn(C)c1 ZINC000072282410 388960870 /nfs/dbraw/zinc/96/08/70/388960870.db2.gz XHNIZPQXEKCCJR-WDEREUQCSA-N 1 0 284.385 0.277 50 0 CCAARO Cc1nc2c(c(NC[C@@H](O)C(F)(F)F)n1)CC[NH2+]CC2 ZINC000072453986 388964236 /nfs/dbraw/zinc/96/42/36/388964236.db2.gz CJZMJKUHZUDRNF-SNVBAGLBSA-N 1 0 290.289 0.808 50 0 CCAARO C[NH2+]CC(=O)N(C)CCc1nc2cc(OC)ccc2[nH]1 ZINC000071754065 388957396 /nfs/dbraw/zinc/95/73/96/388957396.db2.gz RYZDQBNYPFZJSB-UHFFFAOYSA-N 1 0 276.340 0.792 50 0 CCAARO CC(=O)NCc1ccc(C(=O)N2CCC[C@@H]([NH3+])C2)cc1 ZINC000191343746 389009938 /nfs/dbraw/zinc/00/99/38/389009938.db2.gz OSIREJPGVOCLTC-CQSZACIVSA-N 1 0 275.352 0.886 50 0 CCAARO CCOCCC(=O)NC[C@@H](O)C[NH+]1CCC(C)CC1 ZINC000096407869 389059771 /nfs/dbraw/zinc/05/97/71/389059771.db2.gz APVQWSKUSAQGBJ-CYBMUJFWSA-N 1 0 272.389 0.622 50 0 CCAARO C[N@H+](CCC(=O)N1CCOCC1)[C@@H]1[C@@H]2CCO[C@@H]2C1(C)C ZINC000096419639 389060184 /nfs/dbraw/zinc/06/01/84/389060184.db2.gz UOKXLSAEAXRJHZ-CFVMTHIKSA-N 1 0 296.411 0.981 50 0 CCAARO COC[C@@H](O)C[N@H+](C)C[C@H](O)c1ccc(F)cc1F ZINC000096424665 389060861 /nfs/dbraw/zinc/06/08/61/389060861.db2.gz SAFQJGCMSSDLMR-GWCFXTLKSA-N 1 0 275.295 0.937 50 0 CCAARO CC[NH+]1CCN(C[C@@H](C)CNS(=O)(=O)CC)CC1 ZINC000096428385 389061225 /nfs/dbraw/zinc/06/12/25/389061225.db2.gz CJBZZVALMVPJNG-LBPRGKRZSA-N 1 0 277.434 0.199 50 0 CCAARO COC[C@H](O)CN(C)C(=O)[C@@H](C)[N@H+]1[C@H](C)CC[C@@H]1C ZINC000239722393 389201451 /nfs/dbraw/zinc/20/14/51/389201451.db2.gz CCPPLUNRWCBKGL-YVECIDJPSA-N 1 0 272.389 0.713 50 0 CCAARO COC(=O)[C@H]1CC[C@H](C(=O)N2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)CC1 ZINC000239882262 389201547 /nfs/dbraw/zinc/20/15/47/389201547.db2.gz DATOQIRDIWEZGQ-KLRUACNBSA-N 1 0 294.395 0.986 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)[C@H]1CC[C@H]1C(N)=O ZINC000408518002 389373068 /nfs/dbraw/zinc/37/30/68/389373068.db2.gz RKADSLSAPPMMDQ-MNOVXSKESA-N 1 0 253.346 0.051 50 0 CCAARO Cc1ccc(OCCNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000269186020 389405823 /nfs/dbraw/zinc/40/58/23/389405823.db2.gz HCACXSAPQNMSBG-AAEUAGOBSA-N 1 0 264.325 0.213 50 0 CCAARO O=C(NCC1(c2ccc(F)cc2)CC1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000269211148 389407764 /nfs/dbraw/zinc/40/77/64/389407764.db2.gz AWSXIVJDBYAGFJ-OLZOCXBDSA-N 1 0 278.327 0.696 50 0 CCAARO COc1ncnc(OC)c1C(=O)N1C[C@@H](C)[NH2+][C@@H](C)C1 ZINC000179152292 389641386 /nfs/dbraw/zinc/64/13/86/389641386.db2.gz IKXOTMGTPDQFRQ-DTORHVGOSA-N 1 0 280.328 0.316 50 0 CCAARO C[C@@H](C(=O)NCCc1noc(C2CC2)n1)[NH+](C)C ZINC000426371194 389664048 /nfs/dbraw/zinc/66/40/48/389664048.db2.gz QYTYTJOIPUVTJG-QMMMGPOBSA-N 1 0 252.318 0.556 50 0 CCAARO CC(C)[N@@H+]1CCC[C@H](CNC(=O)Cn2ccnn2)C1 ZINC000426405159 389665405 /nfs/dbraw/zinc/66/54/05/389665405.db2.gz OLLGRVIBXNULKI-GFCCVEGCSA-N 1 0 265.361 0.515 50 0 CCAARO COc1cccc(SCC(=O)N[C@@H]2CC[NH2+]C[C@H]2O)c1 ZINC000426422026 389666208 /nfs/dbraw/zinc/66/62/08/389666208.db2.gz SGEKUCBIBFZVBJ-CHWSQXEVSA-N 1 0 296.392 0.626 50 0 CCAARO COC(=O)c1noc(C)c1CSc1nnc(C[NH3+])n1C ZINC000426434073 389666410 /nfs/dbraw/zinc/66/64/10/389666410.db2.gz LJCBJAKQBUWLBG-UHFFFAOYSA-N 1 0 297.340 0.649 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)[C@@]1(C)CCCO1 ZINC000426424254 389666809 /nfs/dbraw/zinc/66/68/09/389666809.db2.gz MCLZHSCSUWYXLJ-CQSZACIVSA-N 1 0 263.341 0.909 50 0 CCAARO Cn1cnc(C(=O)N[C@H]2COC[C@@H]2[NH+]2CCCCC2)c1 ZINC000426500084 389669737 /nfs/dbraw/zinc/66/97/37/389669737.db2.gz KYHUMCFENPYVDY-STQMWFEESA-N 1 0 278.356 0.403 50 0 CCAARO C[NH+](C)CCNC(=O)N(CCO)Cc1nccs1 ZINC000426501906 389670389 /nfs/dbraw/zinc/67/03/89/389670389.db2.gz RUQMBSCKTXUNMI-UHFFFAOYSA-N 1 0 272.374 0.209 50 0 CCAARO C[C@@H](C(=O)N1CCC(c2ncon2)CC1)[NH+](C)C ZINC000426526322 389670919 /nfs/dbraw/zinc/67/09/19/389670919.db2.gz WYSJYPDLIFWGBI-VIFPVBQESA-N 1 0 252.318 0.726 50 0 CCAARO O=C(NC[C@H]1CC[N@@H+](C2CCCC2)C1)c1cncc(=O)[nH]1 ZINC000426534560 389672045 /nfs/dbraw/zinc/67/20/45/389672045.db2.gz XYFVFRXFVUFWIA-LLVKDONJSA-N 1 0 290.367 0.764 50 0 CCAARO COc1ncc(C(=O)N2C[C@@H]3CC[N@H+](C)[C@@H]3C2)cn1 ZINC000426662503 389675675 /nfs/dbraw/zinc/67/56/75/389675675.db2.gz UWVZPMYRTISVRG-GXSJLCMTSA-N 1 0 262.313 0.261 50 0 CCAARO COc1ccc(C(=O)NCCF)c(OCC[NH3+])c1 ZINC000426651360 389676090 /nfs/dbraw/zinc/67/60/90/389676090.db2.gz PFYQAQZJHBJVAR-UHFFFAOYSA-N 1 0 256.277 0.732 50 0 CCAARO CC(C)NC(=O)CSc1nnc([C@@H]2CCC[NH2+]C2)n1C ZINC000426701576 389677158 /nfs/dbraw/zinc/67/71/58/389677158.db2.gz HYUYSEJDGHAPPN-SNVBAGLBSA-N 1 0 297.428 0.899 50 0 CCAARO O[C@H]1C2CN3CC1(Cc1ccccc1)C[N@H+](C2)CC3 ZINC000019637828 285361112 /nfs/dbraw/zinc/36/11/12/285361112.db2.gz CGUDJXDALLLTIR-PCKAHOCUSA-N 1 0 258.365 0.837 50 0 biogenic CCAARO CCOC[C@@H]1CN(C(=O)NCC[C@H]2CCC[NH2+]C2)CCO1 ZINC000529331183 285449620 /nfs/dbraw/zinc/44/96/20/285449620.db2.gz JDEKCCQVCVYLIA-KGLIPLIRSA-N 1 0 299.415 0.823 50 0 CCAARO COc1cc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)ccc1C ZINC000237355356 131025685 /nfs/dbraw/zinc/02/56/85/131025685.db2.gz KEKFKSIWDAOZGJ-NWDGAFQWSA-N 1 0 264.325 0.343 50 0 CCAARO CCc1ccccc1NC(=O)C(=O)NCC[NH+](C)C ZINC000004705205 170002529 /nfs/dbraw/zinc/00/25/29/170002529.db2.gz ZREPZXSKHIFLMT-UHFFFAOYSA-N 1 0 263.341 0.865 50 0 CCAARO Cn1c2ccc(C[NH2+]C(C)(C)CO)cc2n(C)c1=O ZINC000004993742 170051732 /nfs/dbraw/zinc/05/17/32/170051732.db2.gz YFIMGQPYSDQEEZ-UHFFFAOYSA-N 1 0 263.341 0.738 50 0 CCAARO C[NH+](C)CCCn1ccc2c(cnc3ncnn32)c1=O ZINC000009290472 170370778 /nfs/dbraw/zinc/37/07/78/170370778.db2.gz KZVHQVKMEAWYHY-UHFFFAOYSA-N 1 0 272.312 0.391 50 0 CCAARO Cn1c(C[N@H+](C[C@@H]2CCOC2)C2CC2)cc(=O)n(C)c1=O ZINC000044938068 411632583 /nfs/dbraw/zinc/63/25/83/411632583.db2.gz GSFDWXROCQYCPZ-NSHDSACASA-N 1 0 293.367 0.085 50 0 CCAARO OC[C@@H]1CCC[N@@H+]1C[C@@H]1CCCN1C[C@H](O)C(F)(F)F ZINC000108473804 411700812 /nfs/dbraw/zinc/70/08/12/411700812.db2.gz RHFGWICGQBWPCV-SRVKXCTJSA-N 1 0 296.333 0.831 50 0 CCAARO C[N@@H+]1CCCN(c2cc([C@H]3CCOC3)nc(N)n2)CC1 ZINC000426382807 411818826 /nfs/dbraw/zinc/81/88/26/411818826.db2.gz RXTCLWWPUFRAFK-NSHDSACASA-N 1 0 277.372 0.705 50 0 CCAARO Nc1nc(C(=O)NCCC[N@@H+]2CCC[C@@H](O)C2)cs1 ZINC000584893249 411834070 /nfs/dbraw/zinc/83/40/70/411834070.db2.gz HOTMYDBOOOHPPR-SECBINFHSA-N 1 0 284.385 0.302 50 0 CCAARO O=C(NCc1ccc(Cl)cc1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000020434594 171200182 /nfs/dbraw/zinc/20/01/82/171200182.db2.gz SOAOZKVUBORQOZ-GHMZBOCLSA-N 1 0 254.717 0.679 50 0 CCAARO O=c1c2[nH]c3ccccc3c2ncn1CCN1CC[NH2+]CC1 ZINC000020841387 171275539 /nfs/dbraw/zinc/27/55/39/171275539.db2.gz VBKFEIBIJJXFEU-UHFFFAOYSA-N 1 0 297.362 0.783 50 0 CCAARO OCC[C@H]1CN(CCO)CC[N@@H+]1C1CCCCC1 ZINC000020994548 171283655 /nfs/dbraw/zinc/28/36/55/171283655.db2.gz ULZDGWBGRGQUSO-AWEZNQCLSA-N 1 0 256.390 0.680 50 0 CCAARO COc1cccc(OCCOCCNCC[NH3+])c1 ZINC000022079152 171352449 /nfs/dbraw/zinc/35/24/49/171352449.db2.gz CJAWDOOEBHHHIT-UHFFFAOYSA-N 1 0 254.330 0.639 50 0 CCAARO C[C@@H]([NH2+]CCN(C)C)C(=O)Nc1ccc2c(c1)OCCO2 ZINC000022794452 171399313 /nfs/dbraw/zinc/39/93/13/171399313.db2.gz FOUMTIYVKAJUGS-LLVKDONJSA-N 1 0 293.367 0.936 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1cccc2[nH]ccc21 ZINC000040266617 174217684 /nfs/dbraw/zinc/21/76/84/174217684.db2.gz HRRUSWUFLPFRML-UHFFFAOYSA-N 1 0 274.324 0.784 50 0 CCAARO [NH3+]C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CCC3)CCO1 ZINC000041161963 174503643 /nfs/dbraw/zinc/50/36/43/174503643.db2.gz HYEOHGZFUDTPRD-CYBMUJFWSA-N 1 0 296.392 0.524 50 0 CCAARO COc1ccc(CN(C)C(=O)[C@H]2C[NH2+]CCO2)cc1F ZINC000043709307 175102330 /nfs/dbraw/zinc/10/23/30/175102330.db2.gz XSBDDFFJZIQQFP-CYBMUJFWSA-N 1 0 282.315 0.781 50 0 CCAARO CC(C)C[NH+]1CCN(C(=O)c2ccn(C)c(=O)c2)CC1 ZINC000044601997 175215529 /nfs/dbraw/zinc/21/55/29/175215529.db2.gz NWVNHYYXZJCIMX-UHFFFAOYSA-N 1 0 277.368 0.799 50 0 CCAARO CN(CC[N@H+](C)C1CCCC1)C(=O)c1nc[nH]n1 ZINC000067817117 175794309 /nfs/dbraw/zinc/79/43/09/175794309.db2.gz PSGXUNMPJQYXCC-UHFFFAOYSA-N 1 0 251.334 0.751 50 0 CCAARO Cc1nc(CC[NH3+])cc(NCc2csc(N)n2)n1 ZINC000067805706 175794385 /nfs/dbraw/zinc/79/43/85/175794385.db2.gz XQAKYZBCQIBMOQ-UHFFFAOYSA-N 1 0 264.358 0.937 50 0 CCAARO CCn1cc(S(=O)(=O)N[C@@H]2CC[C@@H]([NH3+])C2)cn1 ZINC000071756860 176260691 /nfs/dbraw/zinc/26/06/91/176260691.db2.gz NWXBYLBDBLKBSB-RKDXNWHRSA-N 1 0 258.347 0.061 50 0 CCAARO Cc1ccccc1C(=O)N1CCO[C@]2(C1)C[NH2+]CCOC2 ZINC000072125522 176320747 /nfs/dbraw/zinc/32/07/47/176320747.db2.gz XHZGIJLZLQIGON-INIZCTEOSA-N 1 0 290.363 0.826 50 0 CCAARO CN(CCO)c1nc(-c2ccccn2)nc2c1CC[NH2+]C2 ZINC000072168640 176332089 /nfs/dbraw/zinc/33/20/89/176332089.db2.gz YKBWMMWEFMNBPT-UHFFFAOYSA-N 1 0 285.351 0.613 50 0 CCAARO c1cc(C[NH2+]C[C@@H]2CCCN2c2cccnn2)n[nH]1 ZINC000072254091 176350430 /nfs/dbraw/zinc/35/04/30/176350430.db2.gz MLJUPRFHDALYTG-LBPRGKRZSA-N 1 0 258.329 0.958 50 0 CCAARO C[NH+]1CCN(Cn2nc(-c3ccco3)ccc2=O)CC1 ZINC000072402311 176396821 /nfs/dbraw/zinc/39/68/21/176396821.db2.gz FXEFVRYMOKTCQJ-UHFFFAOYSA-N 1 0 274.324 0.708 50 0 CCAARO CCC1(CNC(=O)NC[C@@H]2C[N@H+](C)CCN2C)CC1 ZINC000078358526 177335064 /nfs/dbraw/zinc/33/50/64/177335064.db2.gz FXWBSZMTNVDVLX-GFCCVEGCSA-N 1 0 268.405 0.722 50 0 CCAARO CC1(C)C[C@H]([NH2+]C[C@@H]2CN3CCN2CC3)C(C)(C)O1 ZINC000090647255 544523586 /nfs/dbraw/zinc/52/35/86/544523586.db2.gz PRVPBCKBCQEKNS-OLZOCXBDSA-N 1 0 267.417 0.922 50 0 CCAARO C[N@@H+]1CCc2c(sc3[nH]c(=NN)nc(NN)c23)C1 ZINC000020813746 277187151 /nfs/dbraw/zinc/18/71/51/277187151.db2.gz UEVVUXFWCFXILP-UHFFFAOYSA-N 1 0 265.346 0.250 50 0 CCAARO COC[C@H](O)C[N@@H+]1CC[C@H]2[C@@H](CCC(=O)N2C2CC2)C1 ZINC000245512713 277264761 /nfs/dbraw/zinc/26/47/61/277264761.db2.gz ARFIJRVYEGRWSS-YUTCNCBUSA-N 1 0 282.384 0.469 50 0 CCAARO COc1cccc(C(=O)N[C@@H]2CCOC2)c1OCCC[NH3+] ZINC000299800861 278007888 /nfs/dbraw/zinc/00/78/88/278007888.db2.gz SWJAPAIQEDGJSK-LLVKDONJSA-N 1 0 294.351 0.942 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2C[NH2+]CCO2)C[C@H](c2ccccc2)O1 ZINC000269260841 278671088 /nfs/dbraw/zinc/67/10/88/278671088.db2.gz QXROZWMRPKIGET-VHDGCEQUSA-N 1 0 290.363 0.963 50 0 CCAARO CCS(=O)(=O)NCCC[N@H+](C)[C@@H]1CCSC1 ZINC000089936582 280018637 /nfs/dbraw/zinc/01/86/37/280018637.db2.gz JEVAMNINAGXMJD-SNVBAGLBSA-N 1 0 266.432 0.753 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000003881759 280273386 /nfs/dbraw/zinc/27/33/86/280273386.db2.gz WQAGSWMDHCGAIU-XUJVJEKNSA-N 1 0 289.379 0.777 50 0 biogenic CCAARO C[NH+]1CCC2(CC1)N1CC3(C)CN2CC(C)(C1)C3O ZINC000024539988 289899029 /nfs/dbraw/zinc/89/90/29/289899029.db2.gz WCMBEIYJEAZQOW-UHFFFAOYSA-N 1 0 265.401 0.427 50 0 CCAARO C[C@H](O)C[NH+]1CCC(CN(C)[C@@H]2C[C@H](C)OC2=O)CC1 ZINC000106781276 290085095 /nfs/dbraw/zinc/08/50/95/290085095.db2.gz KTBQGCVYESCOQX-SGMGOOAPSA-N 1 0 284.400 0.715 50 0 CCAARO Cc1nn(C)c(Cl)c1C(=O)N(C)[C@@H]1CC[NH2+]C1 ZINC000179101311 293734662 /nfs/dbraw/zinc/73/46/62/293734662.db2.gz FTHLRWLPUMKAAB-MRVPVSSYSA-N 1 0 256.737 0.816 50 0 CCAARO NC(=O)NC[C@H]1CCCCN1C(=O)[C@H]1CCC[NH2+]C1 ZINC000157404878 295083760 /nfs/dbraw/zinc/08/37/60/295083760.db2.gz ALJPWPHQKGKCFV-WDEREUQCSA-N 1 0 268.361 0.035 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)c2cccc3c2OCCO3)CCO1 ZINC000041161932 295276191 /nfs/dbraw/zinc/27/61/91/295276191.db2.gz YHXMOYGTXALHJE-JTQLQIEISA-N 1 0 278.308 0.258 50 0 CCAARO [NH3+][C@@H]1CCC[C@H](C(=O)N2CCO[C@@H]([C@@H]3CCCO3)C2)C1 ZINC000237893426 295310642 /nfs/dbraw/zinc/31/06/42/295310642.db2.gz SHTLJMBMVLNLMG-RFQIPJPRSA-N 1 0 282.384 0.910 50 0 CCAARO NC(=O)NC(=O)CC[N@@H+]1CCOC2(C1)CCCCCC2 ZINC000119550122 303268252 /nfs/dbraw/zinc/26/82/52/303268252.db2.gz ULSKALFRPHALCL-UHFFFAOYSA-N 1 0 283.372 0.997 50 0 CCAARO [NH3+]CCNC(=O)[C@@H](c1ccccc1)N1CCCCC1=O ZINC000158677002 303382193 /nfs/dbraw/zinc/38/21/93/303382193.db2.gz RPUBPRRPGZTHJD-CQSZACIVSA-N 1 0 275.352 0.815 50 0 CCAARO O=C(CCCN1CCCC1=O)N1C[C@@H]2CC[C@H]1C[NH2+]C2 ZINC000534578170 328310660 /nfs/dbraw/zinc/31/06/60/328310660.db2.gz VAVYPKSMMSFCOW-OLZOCXBDSA-N 1 0 279.384 0.599 50 0 CCAARO C[NH+](C)CCN1CC(=O)Nc2cc(F)c(F)cc2C1=O ZINC000534586294 328315476 /nfs/dbraw/zinc/31/54/76/328315476.db2.gz RGJYBXBTFLPROB-UHFFFAOYSA-N 1 0 283.278 0.921 50 0 CCAARO CCn1nc(C)cc1S(=O)(=O)N1CC[C@@H]([NH3+])C[C@H]1C ZINC000534630504 328331188 /nfs/dbraw/zinc/33/11/88/328331188.db2.gz KWKXUVDJVHHTJC-GHMZBOCLSA-N 1 0 286.401 0.712 50 0 CCAARO CCc1nc(C)c(C(=O)N[C@H]2C[NH2+]C[C@@H]2OC)o1 ZINC000534631066 328331343 /nfs/dbraw/zinc/33/13/43/328331343.db2.gz QMTJIUWGLYICTH-IUCAKERBSA-N 1 0 253.302 0.262 50 0 CCAARO Cc1ccccc1[C@H](CNC(=O)C1(C(N)=O)CC1)[NH+](C)C ZINC000534632599 328331942 /nfs/dbraw/zinc/33/19/42/328331942.db2.gz NVYSKXZPKFOBEB-ZDUSSCGKSA-N 1 0 289.379 0.979 50 0 CCAARO O=S(=O)(NC[C@@]1(O)CCC[NH2+]C1)c1ccccc1 ZINC000534638589 328334827 /nfs/dbraw/zinc/33/48/27/328334827.db2.gz NCYKTLAXPBYACL-GFCCVEGCSA-N 1 0 270.354 0.079 50 0 CCAARO [NH3+]CC[C@H]1CN(C(=O)c2cncc(F)c2)CCO1 ZINC000534647330 328342856 /nfs/dbraw/zinc/34/28/56/328342856.db2.gz HZJZUQNIVMNWOA-NSHDSACASA-N 1 0 253.277 0.411 50 0 CCAARO Cc1csc(CC[NH2+][C@H](C)CN(C)CCO)n1 ZINC000534669312 328346725 /nfs/dbraw/zinc/34/67/25/328346725.db2.gz UOPMNRJWFMWIJP-SNVBAGLBSA-N 1 0 257.403 0.896 50 0 CCAARO Cn1ccnc1C(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534671748 328347968 /nfs/dbraw/zinc/34/79/68/328347968.db2.gz MXJRCELKQQGYOX-QWRGUYRKSA-N 1 0 264.329 0.013 50 0 CCAARO COCC1(NC(=O)CN(C)C2CC[NH2+]CC2)CCCC1 ZINC000534661409 328349485 /nfs/dbraw/zinc/34/94/85/328349485.db2.gz SEIQFCCSPHWYMN-UHFFFAOYSA-N 1 0 283.416 0.746 50 0 CCAARO C[NH+](C)[C@H]1CN(C(=O)CCC(F)(F)F)C[C@@H]1O ZINC000575000466 330850339 /nfs/dbraw/zinc/85/03/39/330850339.db2.gz DESWODCYKOVNBR-YUMQZZPRSA-N 1 0 254.252 0.462 50 0 CCAARO C[C@@H]1CCC[NH2+][C@@H]1CNC(=O)CCCn1cncn1 ZINC000408525449 533721760 /nfs/dbraw/zinc/72/17/60/533721760.db2.gz CRWMDZRAVICYSB-VXGBXAGGSA-N 1 0 265.361 0.563 50 0 CCAARO COC(=O)c1cccc(NC(=O)N[C@@H]2CC[NH2+]C2)c1 ZINC000414877155 534275179 /nfs/dbraw/zinc/27/51/79/534275179.db2.gz LMXIALLZBSQCRR-LLVKDONJSA-N 1 0 263.297 0.957 50 0 CCAARO C[C@@H](C(=O)N1CCC[C@@H](C(=O)NCC2CC2)C1)[NH+](C)C ZINC000584907698 545102460 /nfs/dbraw/zinc/10/24/60/545102460.db2.gz IZKRPWGZVVBMJG-WCQYABFASA-N 1 0 281.400 0.701 50 0 CCAARO C[NH+](C)[C@H]1C[C@@H](Nc2nccn3cnnc23)C1(C)C ZINC000585092173 545102675 /nfs/dbraw/zinc/10/26/75/545102675.db2.gz IBNQNHCOKMNHNI-ZJUUUORDSA-N 1 0 260.345 0.687 50 0 CCAARO C[C@@H](Oc1cccnc1)C(=O)NCC1=CC[NH2+]CC1 ZINC000186285126 525964717 /nfs/dbraw/zinc/96/47/17/525964717.db2.gz SZENYNMNQXJKGJ-LLVKDONJSA-N 1 0 261.325 0.885 50 0 CCAARO CC(C)[N@@H+]1CCN(c2cncc(C(N)=O)n2)C[C@@H]1C ZINC000670452518 545236157 /nfs/dbraw/zinc/23/61/57/545236157.db2.gz WLYQOECHOFGYKO-JTQLQIEISA-N 1 0 263.345 0.494 50 0 CCAARO COCCN(C)CC(=O)N1CC[C@H]([NH+]2CCCCC2)C1 ZINC000670468329 545237008 /nfs/dbraw/zinc/23/70/08/545237008.db2.gz POKSSBRFFZLZEE-AWEZNQCLSA-N 1 0 283.416 0.651 50 0 CCAARO CCn1nccc1S(=O)(=O)N1CCC[C@@H]([NH3+])C1 ZINC000262770189 535887205 /nfs/dbraw/zinc/88/72/05/535887205.db2.gz MBJKFAYGNZRTJY-SECBINFHSA-N 1 0 258.347 0.015 50 0 CCAARO C[N@@H+]1CCC[C@H](CNS(=O)(=O)N2CCCC2)C1 ZINC000518666100 536386541 /nfs/dbraw/zinc/38/65/41/536386541.db2.gz XQNNIGBNBNXTRI-LLVKDONJSA-N 1 0 261.391 0.258 50 0 CCAARO C[C@@H](C(=O)N1C[C@@H](C)[C@@H]([NH+](C)C)C1)N1CCCCC1=O ZINC000685939519 570318250 /nfs/dbraw/zinc/31/82/50/570318250.db2.gz FBBBGIYBYRZBNK-AGIUHOORSA-N 1 0 281.400 0.796 50 0 CCAARO CC(C)(C)OC(=O)N1CC(O)([C@@H]([NH3+])c2cncnc2)C1 ZINC000958528952 613973477 /nfs/dbraw/zinc/97/34/77/613973477.db2.gz ZRJBKHJYZGXBGV-JTQLQIEISA-N 1 0 280.328 0.458 50 0 CCAARO COC(=O)C(C(=O)OC)=C(/C=C/C=C\[NH+](C)C)N(C)C ZINC000033391910 616330970 /nfs/dbraw/zinc/33/09/70/616330970.db2.gz ITRXSEXAWFJLNA-ZWOQCJTASA-N 1 0 282.340 0.780 50 0 CCAARO CN(C)S(=O)(=O)N(C)C[C@@H]1Cc2ccccc2CN1C ZINC000952981055 616514269 /nfs/dbraw/zinc/51/42/69/616514269.db2.gz UBJGGZDALXVBNG-AWEZNQCLSA-N 1 0 297.424 0.781 50 0 CCAARO Cn1cnc(-c2nc([C@H]3CCC[N@H+](C)C3)cc(=O)[nH]2)c1 ZINC000023367389 623420875 /nfs/dbraw/zinc/42/08/75/623420875.db2.gz YTUIKMPBTOQRFU-JTQLQIEISA-N 1 0 273.340 0.980 50 0 CCAARO CCOC(=O)N1CCC([N@@H+]2CCC[C@@H](C(N)=O)C2)CC1 ZINC000000757867 650004678 /nfs/dbraw/zinc/00/46/78/650004678.db2.gz YWHXSBFFNPLELV-LLVKDONJSA-N 1 0 283.372 0.805 50 0 CCAARO C[NH+]1CCC(CCC(=O)NCCn2cncn2)CC1 ZINC000299796634 632878363 /nfs/dbraw/zinc/87/83/63/632878363.db2.gz NUMFVHSKHOZAJV-UHFFFAOYSA-N 1 0 265.361 0.516 50 0 CCAARO CC(C)[N@@H+]1CC[C@H](CN2CCN(c3nc[nH]n3)CC2)C1 ZINC000299799354 632883533 /nfs/dbraw/zinc/88/35/33/632883533.db2.gz RCLNZMMVNQSKEX-CYBMUJFWSA-N 1 0 278.404 0.657 50 0 CCAARO C[NH+](C)CCn1ccc(NC(=O)[C@@H]2CCCOC2)n1 ZINC000170798219 637100178 /nfs/dbraw/zinc/10/01/78/637100178.db2.gz SKXRDSKYEANTQN-LLVKDONJSA-N 1 0 266.345 0.810 50 0 CCAARO CC[N@@H+]1CCC[C@H](NC(=O)c2c(OC)ncnc2OC)C1 ZINC000171808371 637145627 /nfs/dbraw/zinc/14/56/27/637145627.db2.gz JMAYMPLBCMXUPH-JTQLQIEISA-N 1 0 294.355 0.708 50 0 CCAARO Cc1ccccc1[C@H]1CN(C(=O)[C@@H]2C[C@@H](O)C[NH2+]2)CCO1 ZINC000877870789 646847180 /nfs/dbraw/zinc/84/71/80/646847180.db2.gz FTRNJPREPPFKQM-VHDGCEQUSA-N 1 0 290.363 0.618 50 0 CCAARO O=C(NCCOCCO)C1([NH+]2CCCC2)CCCC1 ZINC000952972487 649613803 /nfs/dbraw/zinc/61/38/03/649613803.db2.gz SRAMDNAVNJJKGI-UHFFFAOYSA-N 1 0 270.373 0.520 50 0 CCAARO C[C@@H](Cn1cccn1)C(=O)N[C@H]1CC[C@@H]([NH3+])CC1 ZINC000952977024 649613938 /nfs/dbraw/zinc/61/39/38/649613938.db2.gz OOMRJXICHCGQAH-SDDRHHMPSA-N 1 0 250.346 0.905 50 0 CCAARO O=C([C@H]1C=CC[NH2+]1)N1CCN(c2ncccc2Cl)CC1 ZINC000952977806 649613968 /nfs/dbraw/zinc/61/39/68/649613968.db2.gz CDQVXAIRDWMKHG-GFCCVEGCSA-N 1 0 292.770 0.912 50 0 CCAARO Cn1c(CC[NH3+])nnc1SCCCn1cccn1 ZINC000426381847 812762163 /nfs/dbraw/zinc/76/21/63/812762163.db2.gz ZXTFCICOYHHYTI-UHFFFAOYSA-N 1 0 266.374 0.695 50 0 CCAARO Cc1cc(C)nc(CNC(=O)N2CC[C@H]3C[NH2+]C[C@H]32)n1 ZINC000426383709 812764895 /nfs/dbraw/zinc/76/48/95/812764895.db2.gz BPNXYFASWJPCFX-NWDGAFQWSA-N 1 0 275.356 0.597 50 0 CCAARO CCn1cnnc1CSc1nnc(C[NH3+])n1C ZINC000426658270 812967751 /nfs/dbraw/zinc/96/77/51/812967751.db2.gz GIDDPLRFKNOOTR-UHFFFAOYSA-N 1 0 253.335 0.178 50 0 CCAARO Cc1nccn1[C@H](C)C(=O)N(CCO)CC[NH+](C)C ZINC000426707331 812983931 /nfs/dbraw/zinc/98/39/31/812983931.db2.gz BRDVLVXLMZPXEL-LLVKDONJSA-N 1 0 268.361 0.135 50 0 CCAARO O=C(c1cncc(=O)[nH]1)N1CCCC[C@@H]1C[NH+]1CCCC1 ZINC000426705648 812984401 /nfs/dbraw/zinc/98/44/01/812984401.db2.gz IBQPKCANKJMPAV-GFCCVEGCSA-N 1 0 290.367 0.860 50 0 CCAARO CCc1cc(NC[C@@H]2CCS(=O)(=O)C2)nc(N(C)C)[nH+]1 ZINC000032578142 816360313 /nfs/dbraw/zinc/36/03/13/816360313.db2.gz AVHCFUNOXFAWPC-JTQLQIEISA-N 1 0 298.412 0.952 50 0 CCAARO C[C@@H](CS(C)(=O)=O)[NH2+]CCCc1csc(N)n1 ZINC000821381904 821463420 /nfs/dbraw/zinc/46/34/20/821463420.db2.gz DJDNKFJAZNULFE-QMMMGPOBSA-N 1 0 277.415 0.681 50 0 CCAARO CCOC(C)(C)C(=O)NCC[N@@H+]1CCCC[C@@H]1CO ZINC000823289039 821514148 /nfs/dbraw/zinc/51/41/48/821514148.db2.gz KBUATPCZHJEJCZ-GFCCVEGCSA-N 1 0 272.389 0.765 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CCNS(=O)(=O)N1CCCC1 ZINC000823777637 821536160 /nfs/dbraw/zinc/53/61/60/821536160.db2.gz MLPHXHCWGLFKPA-LBPRGKRZSA-N 1 0 275.418 0.791 50 0 CCAARO COCC1(C(=O)NCCC[N@@H+]2CCCC[C@@H]2CO)CC1 ZINC000824347344 821627117 /nfs/dbraw/zinc/62/71/17/821627117.db2.gz WUDJRVSOKYCIDR-CYBMUJFWSA-N 1 0 284.400 0.766 50 0 CCAARO C[C@@H]1CCC[C@H](C)[N@H+]1CCNC(=O)CCCn1cnnn1 ZINC000828025725 821723023 /nfs/dbraw/zinc/72/30/23/821723023.db2.gz SPBNGDXMDVFHSA-BETUJISGSA-N 1 0 294.403 0.832 50 0 CCAARO CN1CCN(CC(C)(C)C[NH+]2CCCC2)CC1=O ZINC000828286380 821760371 /nfs/dbraw/zinc/76/03/71/821760371.db2.gz CSAHFRIEPLZERQ-UHFFFAOYSA-N 1 0 253.390 0.882 50 0 CCAARO COc1ccccc1CNC(=O)CC[NH+]1CCN(C)CC1 ZINC000065371380 822200647 /nfs/dbraw/zinc/20/06/47/822200647.db2.gz RDCKZVRJDIOIOR-UHFFFAOYSA-N 1 0 291.395 0.949 50 0 CCAARO NC(=O)[C@@H]1C[N@H+](C[C@@H]2CC3CCC2CC3)CCO1 ZINC000585116974 839605702 /nfs/dbraw/zinc/60/57/02/839605702.db2.gz NYQDIUHJMNGTGI-TYUFSLCMSA-N 1 0 252.358 0.999 50 0 CCAARO OCc1ccc2c(c1)CN(C[C@]1(O)CC[NH2+]C1)CCO2 ZINC000077386161 854767009 /nfs/dbraw/zinc/76/70/09/854767009.db2.gz UAOMRSSRNRRQTN-HNNXBMFYSA-N 1 0 278.352 0.098 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CC[C@@H](Cc2cnn(C)c2)C1 ZINC000096447073 230374772 /nfs/dbraw/zinc/37/47/72/230374772.db2.gz AHYYEUWEQZTTEW-AAEUAGOBSA-N 1 0 253.346 0.292 50 0 CCAARO CNS(=O)(=O)[C@H]1CC[N@H+](CCSCC(C)C)C1 ZINC000095976173 185050564 /nfs/dbraw/zinc/05/05/64/185050564.db2.gz UOOLKFDGADNGLX-NSHDSACASA-N 1 0 280.459 0.999 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1ccc(C(N)=O)s1 ZINC000125317002 187179402 /nfs/dbraw/zinc/17/94/02/187179402.db2.gz YJBYQGSENHBDBF-SSDOTTSWSA-N 1 0 253.327 0.281 50 0 CCAARO COCC[N@H+](CCNC(=O)c1n[nH]c2c1CCC2)C1CC1 ZINC000095349268 349601718 /nfs/dbraw/zinc/60/17/18/349601718.db2.gz GKPOUPXWBLGDMF-UHFFFAOYSA-N 1 0 292.383 0.739 50 0 CCAARO O=c1ccc(N2CC[NH+](CCc3ccncc3)CC2)n[nH]1 ZINC000095395092 349607279 /nfs/dbraw/zinc/60/72/79/349607279.db2.gz CGPFJCBUSCWLTC-UHFFFAOYSA-N 1 0 285.351 0.942 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N1CCN(CC2CCCC2)C(=O)C1 ZINC000095466915 349613623 /nfs/dbraw/zinc/61/36/23/349613623.db2.gz XZKMVQATRZSVEW-AWEZNQCLSA-N 1 0 281.400 0.831 50 0 CCAARO C[N@H+](CCCNC(=O)C(F)(F)F)CCN1CCCC1=O ZINC000095448110 349612140 /nfs/dbraw/zinc/61/21/40/349612140.db2.gz FVTFOTMGMHYOAJ-UHFFFAOYSA-N 1 0 295.305 0.609 50 0 CCAARO Cc1nccn1CC1CC[NH+](C[C@H](O)CO)CC1 ZINC000097179388 349633204 /nfs/dbraw/zinc/63/32/04/349633204.db2.gz BHCJVSNMMNAXQT-ZDUSSCGKSA-N 1 0 253.346 0.257 50 0 CCAARO Cc1cc(S(=O)(=O)NCCC[NH3+])c(F)cc1F ZINC000097229263 349635959 /nfs/dbraw/zinc/63/59/59/349635959.db2.gz XIBAIWXBMQQNKJ-UHFFFAOYSA-N 1 0 264.297 0.900 50 0 CCAARO Cc1nn(C)cc1C(=O)N1CCN(C)C2(CC[NH2+]CC2)C1 ZINC000097259279 349636657 /nfs/dbraw/zinc/63/66/57/349636657.db2.gz RAFVETOANYAQLQ-UHFFFAOYSA-N 1 0 291.399 0.238 50 0 CCAARO C[C@@H](NC(=O)[C@H]1C[C@@H](O)C[NH2+]1)c1ccc(F)cc1 ZINC000097713582 349647165 /nfs/dbraw/zinc/64/71/65/349647165.db2.gz JAMDUDNJRKLGSL-GGZOMVNGSA-N 1 0 252.289 0.726 50 0 CCAARO CCc1[nH]nc(C(=O)NC[C@H](O)C[NH+]2CCCC2)c1C ZINC000097505663 349642822 /nfs/dbraw/zinc/64/28/22/349642822.db2.gz HLWDUCLGBHUWGX-NSHDSACASA-N 1 0 280.372 0.467 50 0 CCAARO CCC[N@@H+]1CCN(c2ncc(F)c(NC)n2)C[C@H](O)C1 ZINC000097522734 349643406 /nfs/dbraw/zinc/64/34/06/349643406.db2.gz OAZZJLVXADDKNZ-SNVBAGLBSA-N 1 0 283.351 0.550 50 0 CCAARO CSCCC[NH+]1CCN(CCn2cncn2)CC1 ZINC000097619115 349644289 /nfs/dbraw/zinc/64/42/89/349644289.db2.gz CXQNBJLXMULJEX-UHFFFAOYSA-N 1 0 269.418 0.649 50 0 CCAARO Cc1c[nH]c(CN2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)n1 ZINC000097601057 349644329 /nfs/dbraw/zinc/64/43/29/349644329.db2.gz AUVASCCGSKUETR-STQMWFEESA-N 1 0 264.373 0.749 50 0 CCAARO Cc1ccccc1-n1nncc1CN1CC[NH2+]CC1 ZINC000098211134 349654808 /nfs/dbraw/zinc/65/48/08/349654808.db2.gz FINWTFVWFOPZTF-UHFFFAOYSA-N 1 0 257.341 0.981 50 0 CCAARO Cc1nc(CN2CCC[C@@H](N[C@H]3CCOC3=O)C2)no1 ZINC000106907376 349734595 /nfs/dbraw/zinc/73/45/95/349734595.db2.gz KQPUHLIIJXYHTK-MNOVXSKESA-N 1 0 280.328 0.248 50 0 CCAARO COCC1(O)CC[NH+](Cc2ccc(C(N)=O)cc2)CC1 ZINC000270336670 190652263 /nfs/dbraw/zinc/65/22/63/190652263.db2.gz CWXGSXKYMCLORS-UHFFFAOYSA-N 1 0 278.352 0.759 50 0 CCAARO CC(=O)N1CCN(c2cn[nH+]c(N3CCCC3)c2)CC1 ZINC000096121049 136519267 /nfs/dbraw/zinc/51/92/67/136519267.db2.gz CTSPADSCGSVVEB-UHFFFAOYSA-N 1 0 275.356 0.745 50 0 CCAARO COc1cc(F)ccc1N1CCN(C(=O)[C@H](C)[NH3+])CC1 ZINC000169019999 136848804 /nfs/dbraw/zinc/84/88/04/136848804.db2.gz ABCNFFCWSOPZSP-JTQLQIEISA-N 1 0 281.331 0.830 50 0 CCAARO C[C@@H](OC[C@@H]1CCCO1)C(=O)NCC1=CC[NH2+]CC1 ZINC000263160819 137059016 /nfs/dbraw/zinc/05/90/16/137059016.db2.gz YQPXKYKJRCDBBA-YPMHNXCESA-N 1 0 268.357 0.606 50 0 CCAARO NC(=O)C1CC[NH+](C[C@@H](O)COc2ccc(F)cc2)CC1 ZINC000000118412 347938763 /nfs/dbraw/zinc/93/87/63/347938763.db2.gz APNHGIFLEPTXPM-CYBMUJFWSA-N 1 0 296.342 0.763 50 0 CCAARO COC(=O)C[C@H](C[NH3+])NC(=O)OCc1ccccc1 ZINC000002510804 347968271 /nfs/dbraw/zinc/96/82/71/347968271.db2.gz TWGOBVDBXJWKML-LLVKDONJSA-N 1 0 266.297 0.803 50 0 CCAARO NC(=O)Cc1ccc(OC[C@H](O)C[NH+]2CCCCC2)cc1 ZINC000004105084 347989115 /nfs/dbraw/zinc/98/91/15/347989115.db2.gz JIGZKHMXFBKYLR-CQSZACIVSA-N 1 0 292.379 0.940 50 0 CCAARO C[NH2+]Cc1c(C)nn([C@@H]2CCS(=O)(=O)C2)c1C ZINC000004206856 347990883 /nfs/dbraw/zinc/99/08/83/347990883.db2.gz BYYKHXCNLUDEOJ-SNVBAGLBSA-N 1 0 257.359 0.579 50 0 CCAARO Cc1ncc(CO)c([C@@H]2[NH2+]CCc3nc[nH]c32)c1O ZINC000004395447 347994597 /nfs/dbraw/zinc/99/45/97/347994597.db2.gz PLBHBXBTIOYRBM-LBPRGKRZSA-N 1 0 260.297 0.546 50 0 CCAARO C[NH+](C)CCNC(=O)c1ccc(N2CCOCC2)cc1 ZINC000013613724 348028633 /nfs/dbraw/zinc/02/86/33/348028633.db2.gz CNTBRMLMHIOIND-UHFFFAOYSA-N 1 0 277.368 0.815 50 0 CCAARO CC[NH+](CC)CC(=O)NN1C(=O)NC2(CCCCC2)C1=O ZINC000012921219 348023477 /nfs/dbraw/zinc/02/34/77/348023477.db2.gz BLMFXDSJVDVDRQ-UHFFFAOYSA-N 1 0 296.371 0.614 50 0 CCAARO CCc1ccc(C[N@@H+]2C[C@H](O)[C@@H](N3CCOCC3)C2)o1 ZINC000019634063 348065464 /nfs/dbraw/zinc/06/54/64/348065464.db2.gz NEVMKZJIDWSCRX-GJZGRUSLSA-N 1 0 280.368 0.719 50 0 CCAARO O[C@@H](Cn1ccc2ccccc21)CN1CC[NH2+]CC1 ZINC000019804897 348070960 /nfs/dbraw/zinc/07/09/60/348070960.db2.gz CCYPWQGZHYYQPS-CQSZACIVSA-N 1 0 259.353 0.907 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1cccnc1 ZINC000013719959 348030678 /nfs/dbraw/zinc/03/06/78/348030678.db2.gz RQZQHWZJZBYEOH-LBPRGKRZSA-N 1 0 276.340 0.621 50 0 CCAARO NS(=O)(=O)[C@H]1CCC[N@H+](Cc2ccccc2)C1 ZINC000014248159 348034933 /nfs/dbraw/zinc/03/49/33/348034933.db2.gz PSSSWGGSQLFMFQ-LBPRGKRZSA-N 1 0 254.355 0.940 50 0 CCAARO CC(C)C[C@H]1C(=O)N2CC[N@@H+](CC3CC3)C[C@@H]2C(=O)N1C ZINC000014753682 348036471 /nfs/dbraw/zinc/03/64/71/348036471.db2.gz DMPSCLCLSBJYHP-UONOGXRCSA-N 1 0 293.411 0.796 50 0 CCAARO O=c1cc(-c2ccccc2)nc(N2CC[NH2+]CC2)[nH]1 ZINC000020394167 348077971 /nfs/dbraw/zinc/07/79/71/348077971.db2.gz MXFYOJWFWPKXRF-UHFFFAOYSA-N 1 0 256.309 0.847 50 0 CCAARO CC[NH+](CC)CCNS(=O)(=O)c1c(C)noc1C ZINC000028224764 348105706 /nfs/dbraw/zinc/10/57/06/348105706.db2.gz KJOGOBZLMLWGCF-UHFFFAOYSA-N 1 0 275.374 0.912 50 0 CCAARO NC(=O)[C@@H]1CCCN(C(=O)C[NH+]2CCCCCC2)C1 ZINC000025407283 348090489 /nfs/dbraw/zinc/09/04/89/348090489.db2.gz ZXQQFHXDWQNXQI-GFCCVEGCSA-N 1 0 267.373 0.586 50 0 CCAARO O=C([C@@H]1CC(=O)N(Cc2ccccc2)C1)N1CC[NH2+]CC1 ZINC000032051200 348129352 /nfs/dbraw/zinc/12/93/52/348129352.db2.gz HRCNYMQFUXNAKC-CQSZACIVSA-N 1 0 287.363 0.467 50 0 CCAARO CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1[NH3+] ZINC000032098884 348130669 /nfs/dbraw/zinc/13/06/69/348130669.db2.gz AIZZFYPYPULRFL-BDAKNGLRSA-N 1 0 258.318 0.744 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)c2c(F)cccc2F)CCO1 ZINC000041161811 348249424 /nfs/dbraw/zinc/24/94/24/348249424.db2.gz AIVGKFUXCRENLY-MRVPVSSYSA-N 1 0 256.252 0.765 50 0 CCAARO CCc1ccc(S(=O)(=O)N[C@H]2C[NH2+]C[C@@H]2OC)s1 ZINC000042520986 348284139 /nfs/dbraw/zinc/28/41/39/348284139.db2.gz NRRHDPRMPPHCEL-UWVGGRQHSA-N 1 0 290.410 0.576 50 0 CCAARO O=C(c1ccc[nH]c1=O)N1CCC[N@@H+](C2CC2)CC1 ZINC000061637845 348656382 /nfs/dbraw/zinc/65/63/82/348656382.db2.gz YHGLELOTCWYLGO-UHFFFAOYSA-N 1 0 261.325 0.685 50 0 CCAARO CC[N@H+](CCO)C[C@H](O)c1ccc2c(c1)OCCO2 ZINC000062351708 348667419 /nfs/dbraw/zinc/66/74/19/348667419.db2.gz VUENNXXEOINYTH-LBPRGKRZSA-N 1 0 267.325 0.805 50 0 CCAARO CN(C)S(=O)(=O)c1ccc(CNC2=[NH+]CCN2)s1 ZINC000058326820 348625273 /nfs/dbraw/zinc/62/52/73/348625273.db2.gz BJPIRMZVVWHUOC-UHFFFAOYSA-N 1 0 288.398 0.047 50 0 CCAARO O[C@@H](CN1CCOCC1)C[N@H+](C[C@H]1CCOC1)C1CC1 ZINC000058592044 348629835 /nfs/dbraw/zinc/62/98/35/348629835.db2.gz SIIXGHOTWIAJRS-HIFRSBDPSA-N 1 0 284.400 0.180 50 0 CCAARO C[N@H+](C[C@H]1COc2ccccc2O1)C(CO)CO ZINC000065383672 348712436 /nfs/dbraw/zinc/71/24/36/348712436.db2.gz YPAHUVZLQXDRAG-NSHDSACASA-N 1 0 253.298 0.111 50 0 CCAARO O=C(C[NH+]1CCCCCC1)NCCc1c[nH]cn1 ZINC000065385100 348712644 /nfs/dbraw/zinc/71/26/44/348712644.db2.gz HQHYNVCCFGZKKK-UHFFFAOYSA-N 1 0 250.346 0.944 50 0 CCAARO C[NH2+]Cc1n[nH]c(=O)n1-c1ccc(OC)c(Cl)c1 ZINC000065396775 348713664 /nfs/dbraw/zinc/71/36/64/348713664.db2.gz XFGOKGJXXBVITR-UHFFFAOYSA-N 1 0 268.704 0.942 50 0 CCAARO CC[N@H+](C)CCNC(=O)[C@@H]1CC(=O)N(Cc2ccco2)C1 ZINC000065414396 348714376 /nfs/dbraw/zinc/71/43/76/348714376.db2.gz QWOCVRHTOZMZGX-GFCCVEGCSA-N 1 0 293.367 0.696 50 0 CCAARO C[NH+](C)[C@@H](CNC(=O)[C@H]1CCC(=O)N1)c1cccs1 ZINC000065437647 348716476 /nfs/dbraw/zinc/71/64/76/348716476.db2.gz FYCVSAAGZGDOEU-ZJUUUORDSA-N 1 0 281.381 0.746 50 0 CCAARO Cc1nonc1OCC[NH2+][C@@H](C)C(=O)NC1CCCC1 ZINC000065490836 348718388 /nfs/dbraw/zinc/71/83/88/348718388.db2.gz YTSJPLLWSIKYKH-VIFPVBQESA-N 1 0 282.344 0.794 50 0 CCAARO NC(=O)[C@H]1CCCN1C[C@]1(O)CCC[N@@H+]2CCCC[C@@H]21 ZINC000063856062 348694311 /nfs/dbraw/zinc/69/43/11/348694311.db2.gz RUCRBEMYFGIZDG-UMVBOHGHSA-N 1 0 281.400 0.316 50 0 CCAARO Cc1ccc2cc(C[NH+](CCO)CCO)c(=O)[nH]c2c1 ZINC000067459023 348774639 /nfs/dbraw/zinc/77/46/39/348774639.db2.gz RASCQYDMXVIIIX-UHFFFAOYSA-N 1 0 276.336 0.623 50 0 CCAARO COCC(=O)N1CCC[N@H+](C)C2(CCN(C)CC2)C1 ZINC000067514509 348776592 /nfs/dbraw/zinc/77/65/92/348776592.db2.gz RWWAGQMTRQOSBX-UHFFFAOYSA-N 1 0 269.389 0.261 50 0 CCAARO CCN(CC[NH+](C)C)C(=O)[C@@H](N)c1c(C)n[nH]c1C ZINC000067655070 348780377 /nfs/dbraw/zinc/78/03/77/348780377.db2.gz CYDANHCFDASGGQ-LBPRGKRZSA-N 1 0 267.377 0.436 50 0 CCAARO COCCN1CCC[C@@](O)(C[NH2+]Cc2cccnc2)C1=O ZINC000067946484 348790911 /nfs/dbraw/zinc/79/09/11/348790911.db2.gz BBLFLUCADXKASQ-OAHLLOKOSA-N 1 0 293.367 0.171 50 0 CCAARO Cc1cc(N)n(CC(=O)N2CCC[C@@]3(CC[N@@H+](C)C3)C2)n1 ZINC000067956017 348791324 /nfs/dbraw/zinc/79/13/24/348791324.db2.gz FOTZVWIXEYEYDG-HNNXBMFYSA-N 1 0 291.399 0.718 50 0 CCAARO C[C@@H]([NH2+][C@@H](C)Cn1cccn1)C(=O)NCC(F)(F)F ZINC000069349828 348841653 /nfs/dbraw/zinc/84/16/53/348841653.db2.gz XGRHBMJVALNUIB-DTWKUNHWSA-N 1 0 278.278 0.928 50 0 CCAARO Cc1cc(NC(=O)[C@@H](C)[NH2+][C@H]2CCc3ncnn3C2)no1 ZINC000069534773 348850993 /nfs/dbraw/zinc/85/09/93/348850993.db2.gz YKKNDWWCNHNZRT-ZJUUUORDSA-N 1 0 290.327 0.506 50 0 CCAARO CCc1nnc(CN2CCO[C@@H](C[NH+](C)C)C2)o1 ZINC000069739162 348859168 /nfs/dbraw/zinc/85/91/68/348859168.db2.gz SQAIXTYEZRNNSW-JTQLQIEISA-N 1 0 254.334 0.394 50 0 CCAARO Cc1ccc([C@@H](CNC2=[NH+]CCN2)N2CCOCC2)o1 ZINC000069777703 348860595 /nfs/dbraw/zinc/86/05/95/348860595.db2.gz ZWVSXPIPFMTXBD-GFCCVEGCSA-N 1 0 278.356 0.510 50 0 CCAARO Cc1cnn([C@@H](C)[C@H](C)[NH2+]CCN2C(=O)CNC2=O)c1 ZINC000069817440 348862380 /nfs/dbraw/zinc/86/23/80/348862380.db2.gz DEBBNSMUENCXAB-QWRGUYRKSA-N 1 0 279.344 0.282 50 0 CCAARO C[C@@H](NC(=O)CN1CCO[C@H](C[NH+](C)C)C1)C1CC1 ZINC000069814238 348862506 /nfs/dbraw/zinc/86/25/06/348862506.db2.gz WLQKSFOCSHRRDQ-DGCLKSJQSA-N 1 0 269.389 0.164 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@@H+]1CCC[C@@H]1Cn1cncn1 ZINC000069874681 348864047 /nfs/dbraw/zinc/86/40/47/348864047.db2.gz PDENYHMBCKVVTO-CHWSQXEVSA-N 1 0 276.344 0.000 50 0 CCAARO O=C(C[N@@H+]1CCC[C@H]1Cn1cccn1)NC1CCOCC1 ZINC000069950215 348867015 /nfs/dbraw/zinc/86/70/15/348867015.db2.gz CDCGNVRZHPDCGU-AWEZNQCLSA-N 1 0 292.383 0.643 50 0 CCAARO C[C@H]([NH2+]CCCS(C)(=O)=O)[C@H](C)n1cccn1 ZINC000070008451 348868961 /nfs/dbraw/zinc/86/89/61/348868961.db2.gz QXIPBQJOAPMWAQ-QWRGUYRKSA-N 1 0 259.375 0.857 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)[C@H]2COc3ccccc32)CCO1 ZINC000070389439 348885275 /nfs/dbraw/zinc/88/52/75/348885275.db2.gz AKHMRRZHDUYLRO-JQWIXIFHSA-N 1 0 262.309 0.349 50 0 CCAARO CC(C)(C)[C@H](Cn1ccnc1)NC(=O)C1([NH3+])CC1 ZINC000071762789 348910786 /nfs/dbraw/zinc/91/07/86/348910786.db2.gz WSDRFEGHHGHQAR-JTQLQIEISA-N 1 0 250.346 0.905 50 0 CCAARO c1cnn(CC[NH2+]C[C@H]2CCCN2c2cccnn2)c1 ZINC000072276772 348919445 /nfs/dbraw/zinc/91/94/45/348919445.db2.gz WAIUWYLGFGVFHW-CYBMUJFWSA-N 1 0 272.356 0.932 50 0 CCAARO CN1CCN(C2CC[NH+](CCN3CCCC3=O)CC2)C1=O ZINC000075604130 349040929 /nfs/dbraw/zinc/04/09/29/349040929.db2.gz GSDRYTVMMOIIRW-UHFFFAOYSA-N 1 0 294.399 0.441 50 0 CCAARO CC[C@H]1C(=O)NCCN1C(=O)NCC[N@H+](C(C)C)C1CC1 ZINC000075606906 349041457 /nfs/dbraw/zinc/04/14/57/349041457.db2.gz UMSLSIMGRGJVBW-ZDUSSCGKSA-N 1 0 296.415 0.779 50 0 CCAARO C[NH+]1CCC(NS(=O)(=O)c2ccc3c(c2)OCO3)CC1 ZINC000074861071 349008904 /nfs/dbraw/zinc/00/89/04/349008904.db2.gz JBPSARBNZCSIFA-UHFFFAOYSA-N 1 0 298.364 0.788 50 0 CCAARO Cc1cc(C)c(CNC(=O)NC[C@@H]2CCC[N@H+]2C)c(=O)[nH]1 ZINC000075124176 349023254 /nfs/dbraw/zinc/02/32/54/349023254.db2.gz GMHDIZFXQLHJFC-LBPRGKRZSA-N 1 0 292.383 0.885 50 0 CCAARO Cc1nc2n(n1)C[C@@H](Nc1cc(C)[nH+]c(N)n1)CC2 ZINC000075582499 349038870 /nfs/dbraw/zinc/03/88/70/349038870.db2.gz MITCNWALQLKTIT-VIFPVBQESA-N 1 0 259.317 0.694 50 0 CCAARO Cc1cc(OCC(=O)N2C[C@H](C)[C@H]([NH+](C)C)C2)no1 ZINC000076050756 349065151 /nfs/dbraw/zinc/06/51/51/349065151.db2.gz HCBDKJZYKCACIV-GXSJLCMTSA-N 1 0 267.329 0.770 50 0 CCAARO CN(C)C(=O)C[NH+]1CCC(N2CCn3ccnc3C2)CC1 ZINC000089311960 179768186 /nfs/dbraw/zinc/76/81/86/179768186.db2.gz AAHDBGIECVMHOT-UHFFFAOYSA-N 1 0 291.399 0.251 50 0 CCAARO CCCn1nc(C(=O)N2C[C@@H](C)[C@H]([NH+](C)C)C2)ccc1=O ZINC000078895559 349158797 /nfs/dbraw/zinc/15/87/97/349158797.db2.gz YMOUOLAQYZTLKQ-DGCLKSJQSA-N 1 0 292.383 0.675 50 0 CCAARO C[C@H]1C[C@@H](NS(N)(=O)=O)CC[N@@H+]1Cc1ccccc1 ZINC000080275883 349206278 /nfs/dbraw/zinc/20/62/78/349206278.db2.gz UDNYGHPUBAXJLE-AAEUAGOBSA-N 1 0 283.397 0.833 50 0 CCAARO CC(C)N1C(=O)N[C@@]2(CC[N@H+](C[C@@H]3CCCO3)C2)C1=O ZINC000084597333 349323754 /nfs/dbraw/zinc/32/37/54/349323754.db2.gz JSVLQPIYFUQUCR-SMDDNHRTSA-N 1 0 281.356 0.570 50 0 CCAARO C[C@H]1CN(C(=O)Cc2nc3ncccn3n2)C[C@@H]1[NH+](C)C ZINC000084714298 349325897 /nfs/dbraw/zinc/32/58/97/349325897.db2.gz BAJZCBVSFUHNGM-QWRGUYRKSA-N 1 0 288.355 0.075 50 0 CCAARO C[NH+](C)C[C@H](O)CNS(=O)(=O)c1ccc(Cl)s1 ZINC000089314181 349382301 /nfs/dbraw/zinc/38/23/01/349382301.db2.gz COOWFVSAFXGPBL-SSDOTTSWSA-N 1 0 298.817 0.602 50 0 CCAARO O=S1(=O)C[C@H]([NH2+]CC2CC2)[C@H](N2CCCC2)C1 ZINC000089819084 349408548 /nfs/dbraw/zinc/40/85/48/349408548.db2.gz SERYTPXFZRJFAW-NWDGAFQWSA-N 1 0 258.387 0.247 50 0 CCAARO CNC(=O)N1CCN(CC[N@H+]2[C@H](C)CC[C@@H]2C)CC1 ZINC000089922783 349413231 /nfs/dbraw/zinc/41/32/31/349413231.db2.gz SZNJAGRKIQRWKP-BETUJISGSA-N 1 0 268.405 0.816 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCC[C@H](Cc2nccn2C)C1 ZINC000090004242 349420171 /nfs/dbraw/zinc/42/01/71/349420171.db2.gz CGDSHTZYWIGCMX-OLZOCXBDSA-N 1 0 267.373 0.682 50 0 CCAARO CNc1nc(C(=O)NC[C@H]2CC[N@H+](CCOC)C2)cs1 ZINC000121615674 350048272 /nfs/dbraw/zinc/04/82/72/350048272.db2.gz WAWBCIUEVCPUBT-SNVBAGLBSA-N 1 0 298.412 0.883 50 0 CCAARO O=C(C[C@H]1C[NH2+]CCO1)NCc1cccc(F)c1 ZINC000091299301 180126124 /nfs/dbraw/zinc/12/61/24/180126124.db2.gz MMCKCMMHCCZMSB-LBPRGKRZSA-N 1 0 252.289 0.820 50 0 CCAARO OC[C@H]1CN(Cc2c[nH]cn2)C[C@H]1C[NH+]1CCCCC1 ZINC000091445025 180156560 /nfs/dbraw/zinc/15/65/60/180156560.db2.gz DGTGOISEGRUMSX-ZIAGYGMSSA-N 1 0 278.400 0.936 50 0 CCAARO COCC[C@@]1(CO)CCC[N@H+](CCCn2cnnn2)C1 ZINC000091526484 180178879 /nfs/dbraw/zinc/17/88/79/180178879.db2.gz WNRPVWDPBWQWMP-ZDUSSCGKSA-N 1 0 283.376 0.174 50 0 CCAARO C[N@@H+]1CCC[C@@H](CCC(=O)NCCc2cc(=O)[nH]cn2)C1 ZINC000091625898 180209312 /nfs/dbraw/zinc/20/93/12/180209312.db2.gz UXYUZYJWBNRDSS-LBPRGKRZSA-N 1 0 292.383 0.551 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CC(=O)Nc2ccncc2)C[C@@H]1C ZINC000106868173 186144267 /nfs/dbraw/zinc/14/42/67/186144267.db2.gz HVHRISYUIODRGS-STQMWFEESA-N 1 0 292.383 0.407 50 0 CCAARO CC[C@@H]1CN(Cc2nccn2C)CC[N@@H+]1C[C@H](C)O ZINC000106929211 186152354 /nfs/dbraw/zinc/15/23/54/186152354.db2.gz KROZNHSGVHKGSN-QWHCGFSZSA-N 1 0 266.389 0.697 50 0 CCAARO C[C@@H]1CN(C(=O)CCCS(C)(=O)=O)C[C@@H](C)[NH2+]1 ZINC000154247616 350579921 /nfs/dbraw/zinc/57/99/21/350579921.db2.gz XYBVIYDABLORCA-NXEZZACHSA-N 1 0 262.375 0.020 50 0 CCAARO C[NH2+]C[C@H]1CCCN(C(=O)/C=C/c2ccnn2C)C1 ZINC000159060991 350667538 /nfs/dbraw/zinc/66/75/38/350667538.db2.gz JYQONSOLWUXNDP-BTDICHCPSA-N 1 0 262.357 0.891 50 0 CCAARO CC(C)[NH2+]CCC(=O)N1CC[C@](O)(C(F)(F)F)C1 ZINC000161815859 350729376 /nfs/dbraw/zinc/72/93/76/350729376.db2.gz BOAKFQIDUJDEGW-SNVBAGLBSA-N 1 0 268.279 0.900 50 0 CCAARO Cn1cccc1C(=O)C(=O)N1C[C@H]([NH3+])[C@@H](C2CC2)C1 ZINC000091620506 282726254 /nfs/dbraw/zinc/72/62/54/282726254.db2.gz MTOHJZSGNOYLGA-MNOVXSKESA-N 1 0 261.325 0.404 50 0 CCAARO CS(=O)(=O)N(C1CC1)[C@@H]1CCOC2(CC[NH2+]CC2)C1 ZINC000169676407 350838458 /nfs/dbraw/zinc/83/84/58/350838458.db2.gz NEBUOOHVIOTCKX-GFCCVEGCSA-N 1 0 288.413 0.712 50 0 CCAARO O=C(c1cn(CC[C@@H]2CCCC[NH2+]2)nn1)N1CCOCC1 ZINC000169793074 350840799 /nfs/dbraw/zinc/84/07/99/350840799.db2.gz WILLVXIEHUQJII-LBPRGKRZSA-N 1 0 293.371 0.283 50 0 CCAARO CCC[C@H]([NH3+])C(=O)Nc1ccnc(C(=O)N(C)C)c1 ZINC000170678064 350852452 /nfs/dbraw/zinc/85/24/52/350852452.db2.gz LHMOVCYNPNYNJR-JTQLQIEISA-N 1 0 264.329 0.849 50 0 CCAARO C[N@@H+]1CC[C@@H]2[C@H](CCCN2C(=O)N[C@@H]2CCOC2)C1 ZINC000183375179 351378277 /nfs/dbraw/zinc/37/82/77/351378277.db2.gz XFRRJZDQAIFTJH-JHJVBQTASA-N 1 0 267.373 0.901 50 0 CCAARO CN1CCN(C(=O)c2ccnc(Cl)c2)[C@H](C[NH3+])C1 ZINC000195543046 351918470 /nfs/dbraw/zinc/91/84/70/351918470.db2.gz YLIOVYYBRYLKEG-SNVBAGLBSA-N 1 0 268.748 0.450 50 0 CCAARO COc1ccc(C[C@H](C)C(=O)N[C@@H]2C[NH2+]C[C@@H]2OC)cc1 ZINC000195553992 351918528 /nfs/dbraw/zinc/91/85/28/351918528.db2.gz IOVRUFBFBDISNL-GLQYFDAESA-N 1 0 292.379 0.977 50 0 CCAARO Cc1cc(S(=O)(=O)N2CCO[C@@H]([C@@H](C)[NH3+])C2)c(C)o1 ZINC000195555332 351918940 /nfs/dbraw/zinc/91/89/40/351918940.db2.gz JZOXVOLPDPCBLZ-MWLCHTKSSA-N 1 0 288.369 0.633 50 0 CCAARO OC[C@@H]1CCC[N@@H+]1C[C@@H]1CCCN1CCC1OCCO1 ZINC000195565943 351919012 /nfs/dbraw/zinc/91/90/12/351919012.db2.gz FVWOJMYIKZJHRG-KBPBESRZSA-N 1 0 284.400 0.671 50 0 CCAARO CCn1ncnc1CN1CCC[C@H](N2CCCC2=O)C1 ZINC000216339375 351941420 /nfs/dbraw/zinc/94/14/20/351941420.db2.gz CRNDBCZQYLXFKH-LBPRGKRZSA-N 1 0 277.372 0.885 50 0 CCAARO O=C(N[C@@H]1CC(=O)N(C2CC2)C1)[C@H]1CCc2nc[nH]c2C1 ZINC000225514207 352008283 /nfs/dbraw/zinc/00/82/83/352008283.db2.gz LAHXWOQNVVPEJP-VHSXEESVSA-N 1 0 288.351 0.394 50 0 CCAARO CC(=O)N[C@H]1CCCN([C@@H](C(N)=O)c2ccc(F)cc2)C1 ZINC000222040159 351981039 /nfs/dbraw/zinc/98/10/39/351981039.db2.gz ZEAJEMZCYHCQEC-UONOGXRCSA-N 1 0 293.342 0.953 50 0 CCAARO CC[C@@H](C)[C@H]([NH2+]C)C(=O)NCCc1nc(N)cc(=O)[nH]1 ZINC000222549460 351983248 /nfs/dbraw/zinc/98/32/48/351983248.db2.gz KLGAWNRBJHUVNM-PELKAZGASA-N 1 0 281.360 0.057 50 0 CCAARO O=C(CCc1cccc(O)c1)NCC[NH+]1CCC(O)CC1 ZINC000223150591 351985971 /nfs/dbraw/zinc/98/59/71/351985971.db2.gz JCDPCZNYZRNFQA-UHFFFAOYSA-N 1 0 292.379 0.898 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1C(=O)N1CCC[C@@H](n2cncn2)C1 ZINC000229653922 352095185 /nfs/dbraw/zinc/09/51/85/352095185.db2.gz ZGTANZQLWCTMPF-CHWSQXEVSA-N 1 0 277.372 0.926 50 0 CCAARO C[C@@H]1CN(C(=O)COC[C@H]2CCCO2)C[C@@H]1[NH+](C)C ZINC000229827422 352096709 /nfs/dbraw/zinc/09/67/09/352096709.db2.gz DJMFIKGMBSDJGG-UPJWGTAASA-N 1 0 270.373 0.591 50 0 CCAARO COC[C@@H](O)C[N@H+](C)C[C@@H](O)c1ccc(F)cc1 ZINC000229814090 352096767 /nfs/dbraw/zinc/09/67/67/352096767.db2.gz FWXKOSUEYPFCKF-QWHCGFSZSA-N 1 0 257.305 0.798 50 0 CCAARO CC(C)(C)c1csc(CCNC(=O)[C@H]2C[C@H](O)C[NH2+]2)n1 ZINC000236621244 352200750 /nfs/dbraw/zinc/20/07/50/352200750.db2.gz INZBTFBHOFQLBX-VHSXEESVSA-N 1 0 297.424 0.822 50 0 CCAARO CN(C(=O)CCC[NH3+])[C@H]1CCCC[C@@H]1S(C)(=O)=O ZINC000237287772 352258033 /nfs/dbraw/zinc/25/80/33/352258033.db2.gz VQWWOPWSWAIGTQ-QWRGUYRKSA-N 1 0 276.402 0.540 50 0 CCAARO COc1cc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)ccc1C ZINC000237350214 352261587 /nfs/dbraw/zinc/26/15/87/352261587.db2.gz KEKFKSIWDAOZGJ-NEPJUHHUSA-N 1 0 264.325 0.343 50 0 CCAARO COc1cc(CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)ccc1C ZINC000237350327 352262090 /nfs/dbraw/zinc/26/20/90/352262090.db2.gz KEKFKSIWDAOZGJ-RYUDHWBXSA-N 1 0 264.325 0.343 50 0 CCAARO Cc1noc(COCC(=O)N2CCCC[C@H]2C[NH3+])n1 ZINC000237636518 352277033 /nfs/dbraw/zinc/27/70/33/352277033.db2.gz FHJCTQVOVANXKZ-JTQLQIEISA-N 1 0 268.317 0.234 50 0 CCAARO CC(=O)c1c(C)nn(CC(=O)NC[C@@H]2C[C@H](F)C[NH2+]2)c1C ZINC000240499963 352303811 /nfs/dbraw/zinc/30/38/11/352303811.db2.gz NPNZTJVNXPNSGI-RYUDHWBXSA-N 1 0 296.346 0.519 50 0 CCAARO C[C@@H](C(=O)NCC[N@@H+]1CCCC[C@H]1C)n1cncn1 ZINC000242302304 352306683 /nfs/dbraw/zinc/30/66/83/352306683.db2.gz YRGIZULIYCBQPC-NEPJUHHUSA-N 1 0 265.361 0.830 50 0 CCAARO OC[C@@]1(O)CC[N@H+](Cc2cc(-c3ccncc3)no2)C1 ZINC000244874796 352314621 /nfs/dbraw/zinc/31/46/21/352314621.db2.gz XHLMYXSFNSEYQZ-CQSZACIVSA-N 1 0 275.308 0.666 50 0 CCAARO CCOCC[N@@H+]1CCN([C@H]2CCOC2=O)C[C@@H]1CC ZINC000247386981 352411799 /nfs/dbraw/zinc/41/17/99/352411799.db2.gz WQVPUQWRHAFZTK-STQMWFEESA-N 1 0 270.373 0.735 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)c2ncccc2F)C[C@H]1CO ZINC000257179700 352549325 /nfs/dbraw/zinc/54/93/25/352549325.db2.gz CWMVCAHYZQKBLT-GXSJLCMTSA-N 1 0 267.304 0.215 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)c2n[nH]c3ccccc32)C[C@H]1CO ZINC000257190620 352551311 /nfs/dbraw/zinc/55/13/11/352551311.db2.gz NCXQCMMALQURAI-GXFFZTMASA-N 1 0 288.351 0.557 50 0 CCAARO Cc1ccncc1C(=O)N1C[C@@H](CO)[C@H]([NH+](C)C)C1 ZINC000257196247 352551965 /nfs/dbraw/zinc/55/19/65/352551965.db2.gz XWJFNVSVTDQUCW-WCQYABFASA-N 1 0 263.341 0.385 50 0 CCAARO Cc1nonc1CC(=O)NCCNc1cc(C)cc[nH+]1 ZINC000299755813 354047940 /nfs/dbraw/zinc/04/79/40/354047940.db2.gz FEWQOLVPPYILPH-UHFFFAOYSA-N 1 0 275.312 0.852 50 0 CCAARO Cc1nn(CCCNC(=O)C[C@H]2C[NH2+]CCO2)c(C)c1C ZINC000299770774 354049160 /nfs/dbraw/zinc/04/91/60/354049160.db2.gz MMUHRZXNPNLVMV-AWEZNQCLSA-N 1 0 294.399 0.693 50 0 CCAARO COCc1cc(CNC(=O)[C@@H]([NH3+])C(C)(C)C)[nH]n1 ZINC000299779971 354051758 /nfs/dbraw/zinc/05/17/58/354051758.db2.gz HSJKCPZBJXISPJ-SNVBAGLBSA-N 1 0 254.334 0.546 50 0 CCAARO Cc1cnc(CNC(=O)CN2CC[C@H]([NH+](C)C)C2)cn1 ZINC000299787948 354052823 /nfs/dbraw/zinc/05/28/23/354052823.db2.gz UCZSRWJTAIGMQI-ZDUSSCGKSA-N 1 0 277.372 0.037 50 0 CCAARO COC(=O)c1cc(C[NH3+])cc(NC(=O)Cn2cccn2)c1 ZINC000299789389 354052841 /nfs/dbraw/zinc/05/28/41/354052841.db2.gz YYYMGHHLSPWCAP-UHFFFAOYSA-N 1 0 288.307 0.767 50 0 CCAARO CCCn1cc(NC(=O)N(C)[C@@H]2CC[N@H+](C)C2)nn1 ZINC000299790241 354052855 /nfs/dbraw/zinc/05/28/55/354052855.db2.gz BMMJTSLKHAUHKN-SNVBAGLBSA-N 1 0 266.349 0.856 50 0 CCAARO CS(=O)(=O)N1CCn2nc(C[NH2+]C3CCCC3)cc2C1 ZINC000299801326 354054567 /nfs/dbraw/zinc/05/45/67/354054567.db2.gz ZPXCRKJYYVTQNF-UHFFFAOYSA-N 1 0 298.412 0.691 50 0 CCAARO C[C@@H]1C[N@@H+](C2CC2)C[C@H]1NS(=O)(=O)N1CCCCC1 ZINC000330122948 354296465 /nfs/dbraw/zinc/29/64/65/354296465.db2.gz BZDPFQXJFVHRJM-DGCLKSJQSA-N 1 0 287.429 0.789 50 0 CCAARO Cc1noc(C)c1C[N@H+]1CC[C@@]2(C1)C(=O)N(C)C(=O)N2C ZINC000409420598 358111703 /nfs/dbraw/zinc/11/17/03/358111703.db2.gz DHDMZSUPGMTNKO-CQSZACIVSA-N 1 0 292.339 0.760 50 0 CCAARO [NH3+]C1(C(=O)N[C@@H]2CCc3n[nH]cc3C2)Cc2ccccc2C1 ZINC000225469944 283401349 /nfs/dbraw/zinc/40/13/49/283401349.db2.gz ZYEULJWTPBVEDJ-CQSZACIVSA-N 1 0 296.374 0.880 50 0 CCAARO C[NH+]1CCN(C(C)(C)CNC(=O)CCc2cn[nH]c2)CC1 ZINC000584887384 359226240 /nfs/dbraw/zinc/22/62/40/359226240.db2.gz BYZQWGLIODEGQC-UHFFFAOYSA-N 1 0 293.415 0.485 50 0 CCAARO COCCCCN1CCN(C(=O)[C@@]2(C)CC[N@H+](C)C2)CC1 ZINC000584888571 359227607 /nfs/dbraw/zinc/22/76/07/359227607.db2.gz QWGOELNNAHJJGK-INIZCTEOSA-N 1 0 297.443 0.899 50 0 CCAARO CC1(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)CC1 ZINC000584889834 359229528 /nfs/dbraw/zinc/22/95/28/359229528.db2.gz VELJLDKGTUICCR-RYUDHWBXSA-N 1 0 252.358 0.844 50 0 CCAARO c1ncn(-c2ncccc2C[NH2+]C2CCOCC2)n1 ZINC000584893059 359232707 /nfs/dbraw/zinc/23/27/07/359232707.db2.gz CBSKAROGVRKAPY-UHFFFAOYSA-N 1 0 259.313 0.931 50 0 CCAARO CCC[N@@H+]1CCC[C@H](NC(=O)c2[nH]nnc2C)C1 ZINC000584898906 359239300 /nfs/dbraw/zinc/23/93/00/359239300.db2.gz OHTVWJQOSBVRCL-JTQLQIEISA-N 1 0 251.334 0.717 50 0 CCAARO O=C(CCN1CCOCC1)N1CC[NH+](CC2CCC2)CC1 ZINC000584901760 359241950 /nfs/dbraw/zinc/24/19/50/359241950.db2.gz OEZJAEWQTQEKOH-UHFFFAOYSA-N 1 0 295.427 0.653 50 0 CCAARO C[C@]1(C(=O)NCc2nc(C(F)(F)F)n[nH]2)CCC[NH2+]C1 ZINC000584884609 359223660 /nfs/dbraw/zinc/22/36/60/359223660.db2.gz YNLVVBLWAKNPCL-JTQLQIEISA-N 1 0 291.277 0.829 50 0 CCAARO Cc1nc[nH]c1C(=O)N1CCC[C@@H](C[NH+]2CCOCC2)C1 ZINC000584885096 359223696 /nfs/dbraw/zinc/22/36/96/359223696.db2.gz NJLNVKMMQKVYGY-ZDUSSCGKSA-N 1 0 292.383 0.903 50 0 CCAARO Cc1nn(C)c(Cl)c1/C=C\C(=O)N1CC[C@H]([NH3+])C1 ZINC000493716678 238329868 /nfs/dbraw/zinc/32/98/68/238329868.db2.gz DTMYNYFIFMXLQX-TYRPZCRBSA-N 1 0 268.748 0.955 50 0 CCAARO O=C(NC[C@]1(O)CC[NH2+]C1)Nc1cc(F)c(F)cc1F ZINC000299776615 200869230 /nfs/dbraw/zinc/86/92/30/200869230.db2.gz AOOIWHFFZIMFLW-LBPRGKRZSA-N 1 0 289.257 0.950 50 0 CCAARO COCCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1ccccc1 ZINC000299790787 200874494 /nfs/dbraw/zinc/87/44/94/200874494.db2.gz BXBBPFSNGXGBQM-KGLIPLIRSA-N 1 0 277.368 0.351 50 0 CCAARO CC(C)n1cnc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)c1 ZINC000183134094 189348137 /nfs/dbraw/zinc/34/81/37/189348137.db2.gz LTRWVTYQMRHGLD-SECBINFHSA-N 1 0 258.347 0.186 50 0 CCAARO O=C(NC1CC[NH+](C[C@@H]2CCCO2)CC1)c1cn[nH]c1 ZINC000215200150 189691761 /nfs/dbraw/zinc/69/17/61/189691761.db2.gz KRUKHAZWPYFILJ-ZDUSSCGKSA-N 1 0 278.356 0.783 50 0 CCAARO CNC(=O)C(=O)NCC1CC[NH+]([C@H]2CCSC2)CC1 ZINC000225574426 189757701 /nfs/dbraw/zinc/75/77/01/189757701.db2.gz OSFZAABPSPPUJV-NSHDSACASA-N 1 0 285.413 0.066 50 0 CCAARO COC(=O)[C@@H]1CN(CC[NH+]2CCC(C)CC2)CCO1 ZINC000095426435 284118011 /nfs/dbraw/zinc/11/80/11/284118011.db2.gz YBFWWVKEPBDUJE-ZDUSSCGKSA-N 1 0 270.373 0.592 50 0 CCAARO Cc1cc(C(=O)N2CCC([N@@H+]3CC[C@@H](O)C3)CC2)no1 ZINC000225626860 189760183 /nfs/dbraw/zinc/76/01/83/189760183.db2.gz HZWWJCFHAZDFDD-GFCCVEGCSA-N 1 0 279.340 0.654 50 0 CCAARO CCOC[C@H](O)C[NH+]1CCC(c2cnn(C)c2)CC1 ZINC000330759405 203199425 /nfs/dbraw/zinc/19/94/25/203199425.db2.gz KEHZIGIJDNHJOA-CQSZACIVSA-N 1 0 267.373 0.997 50 0 CCAARO CCOC[C@@H](O)C[NH+]1CCC(c2cnn(C)c2)CC1 ZINC000330759404 203200222 /nfs/dbraw/zinc/20/02/22/203200222.db2.gz KEHZIGIJDNHJOA-AWEZNQCLSA-N 1 0 267.373 0.997 50 0 CCAARO COC(=O)[C@@H]1C[NH2+]CCCN1C(=O)OC(C)(C)C ZINC000044560035 291483227 /nfs/dbraw/zinc/48/32/27/291483227.db2.gz GKLMJKMPXLLQQA-VIFPVBQESA-N 1 0 258.318 0.758 50 0 CCAARO Cc1nn(C)c(Cl)c1/C=C/C(=O)N1CC[C@@H]([NH3+])C1 ZINC000237725369 189888596 /nfs/dbraw/zinc/88/85/96/189888596.db2.gz DTMYNYFIFMXLQX-CDAZIORVSA-N 1 0 268.748 0.955 50 0 CCAARO C/C=C/Cc1nnc(C(=O)N2CC[C@@H]([NH+](C)C)C2)o1 ZINC000071775943 184576425 /nfs/dbraw/zinc/57/64/25/184576425.db2.gz ZFJZNDBDGDUVFB-ORAHPGNNSA-N 1 0 264.329 0.964 50 0 CCAARO C[C@@H]1CCCN(C(=O)c2cc(C(N)=O)cn2C)[C@@H]1C[NH3+] ZINC000237521081 296379242 /nfs/dbraw/zinc/37/92/42/296379242.db2.gz FKNFLRAIFHDWTR-BXKDBHETSA-N 1 0 278.356 0.323 50 0 CCAARO CCN1CC2(CCN(C(=O)[C@H]3[C@@H]4C[NH2+]C[C@@H]43)CC2)OC1=O ZINC000102727665 285183498 /nfs/dbraw/zinc/18/34/98/285183498.db2.gz OGUJJOHBICDDHL-GDNZZTSVSA-N 1 0 293.367 0.285 50 0 CCAARO COCCn1cnc2c1CCNC21CC[NH2+]CC1 ZINC000096032948 285193963 /nfs/dbraw/zinc/19/39/63/285193963.db2.gz QZZBVVZKCOMFTE-UHFFFAOYSA-N 1 0 250.346 0.254 50 0 CCAARO CCO[C@@H]1C[C@H](NC(=O)[C@H]2CCC[N@@H+]2C2CC2)[C@@H]1OC ZINC000333019487 335055390 /nfs/dbraw/zinc/05/53/90/335055390.db2.gz XESHLEKGNVPFNI-DGAVXFQQSA-N 1 0 282.384 0.922 50 0 CCAARO C[C@H]1C[C@H]([NH3+])CCN1C(=O)c1ccc2c(c1)OCC(=O)N2 ZINC000237624527 256849895 /nfs/dbraw/zinc/84/98/95/256849895.db2.gz GJOZBWCXRMPWQW-GXSJLCMTSA-N 1 0 289.335 0.969 50 0 CCAARO O=S(=O)(CC[N@H+]1CCC[C@H](O)C1)Oc1ccccc1 ZINC000024094093 388806838 /nfs/dbraw/zinc/80/68/38/388806838.db2.gz UJZFNMMBMUZVEM-LBPRGKRZSA-N 1 0 285.365 0.852 50 0 CCAARO O=C1C[C@H]([C@@H]2CCCC=C2[NH+]2CCOCC2)C(=O)N1 ZINC000005015723 388761098 /nfs/dbraw/zinc/76/10/98/388761098.db2.gz IELXDOREBXQRSK-WDEREUQCSA-N 1 0 264.325 0.665 50 0 CCAARO COc1cccc(C[N@H+](C)CCC(=O)NC(N)=O)c1OC ZINC000011222754 388770650 /nfs/dbraw/zinc/77/06/50/388770650.db2.gz NEOFUMWSWDCSEO-UHFFFAOYSA-N 1 0 295.339 0.721 50 0 CCAARO NC(=O)[C@@H](c1ccccc1)[N@@H+]1CCC[C@H](C(N)=O)C1 ZINC000025316618 388814539 /nfs/dbraw/zinc/81/45/39/388814539.db2.gz OCQMRLPLWZYWFV-NWDGAFQWSA-N 1 0 261.325 0.410 50 0 CCAARO CCC(=O)N1CCN(c2cc(N(C)C)[nH+]c(C)n2)CC1 ZINC000072441692 388964365 /nfs/dbraw/zinc/96/43/65/388964365.db2.gz ZVHQSTGWSVIGBI-UHFFFAOYSA-N 1 0 277.372 0.910 50 0 CCAARO Cc1ncc2c(c1CNC(=O)[C@@H]1COCCO1)CC[NH2+]C2 ZINC000072476540 388965378 /nfs/dbraw/zinc/96/53/78/388965378.db2.gz ZUSICYPNPCTCKC-AWEZNQCLSA-N 1 0 291.351 0.067 50 0 CCAARO O=C(C[NH+]1CCCCCC1)NCCSc1c[nH]nn1 ZINC000065433278 388942629 /nfs/dbraw/zinc/94/26/29/388942629.db2.gz FZDCURYSVXGWOM-UHFFFAOYSA-N 1 0 283.401 0.889 50 0 CCAARO CCO[C@@H]1C[C@](CO)(NC(=O)C[NH+](C)C)C1(C)C ZINC000188896736 388944676 /nfs/dbraw/zinc/94/46/76/388944676.db2.gz PETQQZRNCUOQPW-ZWNOBZJWSA-N 1 0 258.362 0.230 50 0 CCAARO CN1CC[NH+](CC2CC[NH+](CCC(=O)[O-])CC2)CC1 ZINC000069840768 388951586 /nfs/dbraw/zinc/95/15/86/388951586.db2.gz MKNOIPLVYSVGNX-UHFFFAOYSA-N 1 0 269.389 0.421 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1C[C@@H]2CC[C@H](C1)[N@H+](C)C2 ZINC000091626136 389024741 /nfs/dbraw/zinc/02/47/41/389024741.db2.gz HSPUBXSGVYAISR-VXGBXAGGSA-N 1 0 298.412 0.741 50 0 CCAARO C[N@H+](CCC(=O)N1CCOCC1)[C@@H]1[C@H]2CCO[C@@H]2C1(C)C ZINC000096419637 389060534 /nfs/dbraw/zinc/06/05/34/389060534.db2.gz UOKXLSAEAXRJHZ-YUELXQCFSA-N 1 0 296.411 0.981 50 0 CCAARO CCOC[C@@H](O)C[N@@H+]1CCN(C(C)=O)CC1(C)C ZINC000096492506 389062236 /nfs/dbraw/zinc/06/22/36/389062236.db2.gz FGOGPGDNSCIZSM-LBPRGKRZSA-N 1 0 258.362 0.327 50 0 CCAARO Cc1cc(F)cc(C(=O)N2CCN(C)C[C@H]2C[NH3+])c1 ZINC000097228988 389067241 /nfs/dbraw/zinc/06/72/41/389067241.db2.gz DPBBKXNDINYGRB-CYBMUJFWSA-N 1 0 265.332 0.849 50 0 CCAARO Cc1cc(N2CCc3ncnc(N(C)C)c3C2)nc(N)[nH+]1 ZINC000097202027 389067369 /nfs/dbraw/zinc/06/73/69/389067369.db2.gz DFIDYLNCSMTZGJ-UHFFFAOYSA-N 1 0 285.355 0.786 50 0 CCAARO Cc1cc(F)cc(C(=O)N2CCN(C)C[C@@H]2C[NH3+])c1 ZINC000097228987 389067505 /nfs/dbraw/zinc/06/75/05/389067505.db2.gz DPBBKXNDINYGRB-ZDUSSCGKSA-N 1 0 265.332 0.849 50 0 CCAARO CC(C)(C)C[NH2+]CCCN1CCS(=O)(=O)CC1 ZINC000095988543 389043803 /nfs/dbraw/zinc/04/38/03/389043803.db2.gz UEYFQNBXDGKRGO-UHFFFAOYSA-N 1 0 262.419 0.743 50 0 CCAARO Cc1nc(CC(=O)NCC[N@@H+]2CCCC[C@H]2CO)cs1 ZINC000096138076 389045383 /nfs/dbraw/zinc/04/53/83/389045383.db2.gz HZNSQHXWYHRXAT-ZDUSSCGKSA-N 1 0 297.424 0.957 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2C[NH2+]CCO2)C[C@@H](c2ccccc2)O1 ZINC000237608311 389192099 /nfs/dbraw/zinc/19/20/99/389192099.db2.gz QXROZWMRPKIGET-SNPRPXQTSA-N 1 0 290.363 0.963 50 0 CCAARO COC(=O)CNC(=O)CC[N@@H+]1CCO[C@H]2CCCC[C@H]21 ZINC000230208228 389158470 /nfs/dbraw/zinc/15/84/70/389158470.db2.gz LUHLDCGYGQPPIW-NEPJUHHUSA-N 1 0 284.356 0.309 50 0 CCAARO C[C@@H](C[NH3+])N(C)S(=O)(=O)c1cn2c(n1)CCCC2 ZINC000261615621 389272728 /nfs/dbraw/zinc/27/27/28/389272728.db2.gz AXUQWLJENPCTTN-VIFPVBQESA-N 1 0 272.374 0.187 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccc(CNC(N)=O)cc2)C[C@H](C)[NH2+]1 ZINC000153300027 389298523 /nfs/dbraw/zinc/29/85/23/389298523.db2.gz WKHNJVCWOGHBFU-PHIMTYICSA-N 1 0 290.367 0.677 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](NC(=O)c2cccnc2)C1 ZINC000408512851 389371678 /nfs/dbraw/zinc/37/16/78/389371678.db2.gz HRWYPTNNIHBILS-CYBMUJFWSA-N 1 0 263.341 0.922 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)[C@@H]1CC[C@H]1C(N)=O ZINC000408518001 389372950 /nfs/dbraw/zinc/37/29/50/389372950.db2.gz RKADSLSAPPMMDQ-GHMZBOCLSA-N 1 0 253.346 0.051 50 0 CCAARO CN1CC[N@H+](C)C[C@H]1CNC(=O)Cc1ccsc1 ZINC000264700759 389346828 /nfs/dbraw/zinc/34/68/28/389346828.db2.gz CYPJMLLEQJJPDI-GFCCVEGCSA-N 1 0 267.398 0.653 50 0 CCAARO C[C@H]1CN(c2ncccn2)CC[N@@H+]1CC(C)(C)O ZINC000275593978 389513269 /nfs/dbraw/zinc/51/32/69/389513269.db2.gz RNNDJKWSVUIILJ-NSHDSACASA-N 1 0 250.346 0.758 50 0 CCAARO CC(C)c1nc(CNC(=O)NC[C@]2(O)CCC[NH2+]C2)no1 ZINC000426361146 389663668 /nfs/dbraw/zinc/66/36/68/389663668.db2.gz CFAJHWRNKRRKNS-ZDUSSCGKSA-N 1 0 297.359 0.107 50 0 CCAARO O=C(CN1CCCN(Cc2c[nH]cn2)CC1)N1CCCC1 ZINC000180009951 389665065 /nfs/dbraw/zinc/66/50/65/389665065.db2.gz MBBWMIFCQMFXMN-UHFFFAOYSA-N 1 0 291.399 0.540 50 0 CCAARO CC(C)[N@@H+]1CCC[C@@H](CNC(=O)Cn2ccnn2)C1 ZINC000426405160 389665391 /nfs/dbraw/zinc/66/53/91/389665391.db2.gz OLLGRVIBXNULKI-LBPRGKRZSA-N 1 0 265.361 0.515 50 0 CCAARO Cc1nc[nH]c1CNC(=O)Cc1ccc(OCC[NH3+])cc1 ZINC000426487830 389669164 /nfs/dbraw/zinc/66/91/64/389669164.db2.gz CUYZFIDLUIADLJ-UHFFFAOYSA-N 1 0 288.351 0.915 50 0 CCAARO c1cc(CN2C[C@@H]3[NH2+]CCO[C@H]3C2)cc2c1OCC2 ZINC000426506871 389670346 /nfs/dbraw/zinc/67/03/46/389670346.db2.gz VSOQZJOBZSXKQB-ZFWWWQNUSA-N 1 0 260.337 0.794 50 0 CCAARO CC[N@@H+]1CCC[C@@H](CN(C)C(=O)Cn2ccnn2)C1 ZINC000426527703 389672121 /nfs/dbraw/zinc/67/21/21/389672121.db2.gz GUJDODBJZPWNML-LBPRGKRZSA-N 1 0 265.361 0.468 50 0 CCAARO CN(Cc1nccs1)C(=O)C[C@@H]1C[NH2+]CCO1 ZINC000388742473 389770077 /nfs/dbraw/zinc/77/00/77/389770077.db2.gz IPZWKTRTXVEGRB-SECBINFHSA-N 1 0 255.343 0.480 50 0 CCAARO CCNC(=O)N(C)CC1CC[NH+](C[C@H](C)O)CC1 ZINC000095461023 184993030 /nfs/dbraw/zinc/99/30/30/184993030.db2.gz HRNLWDZNKYELID-NSHDSACASA-N 1 0 257.378 0.741 50 0 CCAARO CC1CCC(N(C)C(=O)C[N@@H+]2C[C@H](O)C[C@]2(C)CO)CC1 ZINC000583650906 390303230 /nfs/dbraw/zinc/30/32/30/390303230.db2.gz BHGZGHZCPGUCHR-UWTIDYAISA-N 1 0 298.427 0.841 50 0 CCAARO C[C@@H]1CN(C(=O)COC[C@H]2CCCO2)C[C@@H](C)[NH2+]1 ZINC000521394615 390604714 /nfs/dbraw/zinc/60/47/14/390604714.db2.gz LNWFBKPIXXZPNE-IJLUTSLNSA-N 1 0 256.346 0.391 50 0 CCAARO O=C(NCC1(c2ccc(F)cc2)CC1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000269211146 132132213 /nfs/dbraw/zinc/13/22/13/132132213.db2.gz AWSXIVJDBYAGFJ-CHWSQXEVSA-N 1 0 278.327 0.696 50 0 CCAARO Cc1ccc(OCC[NH3+])c(C(=O)N2CCOC[C@@H]2CO)c1 ZINC000299767422 292167221 /nfs/dbraw/zinc/16/72/21/292167221.db2.gz GQBJWFDEEKDNLF-LBPRGKRZSA-N 1 0 294.351 0.166 50 0 CCAARO CC[C@@H](C(=O)OC)C(=O)N1CC[C@H]([NH+]2CCCC2)C1 ZINC000225629461 286750661 /nfs/dbraw/zinc/75/06/61/286750661.db2.gz QLIRGVSTPPGATN-NWDGAFQWSA-N 1 0 268.357 0.882 50 0 CCAARO COC(=O)C[C@@H](C[NH3+])NC(=O)OCc1ccccc1 ZINC000002510803 169797307 /nfs/dbraw/zinc/79/73/07/169797307.db2.gz TWGOBVDBXJWKML-NSHDSACASA-N 1 0 266.297 0.803 50 0 CCAARO Cc1cccc(C)c1OC[C@@H](O)C[NH+](CCO)CCO ZINC000005619962 170120994 /nfs/dbraw/zinc/12/09/94/170120994.db2.gz NCSKSKCYENVKAR-AWEZNQCLSA-N 1 0 283.368 0.330 50 0 CCAARO CC(C)[NH2+]C[C@@H](O)COc1ccc(CCO)cc1 ZINC000005760520 170138054 /nfs/dbraw/zinc/13/80/54/170138054.db2.gz CUKXSBOAIJILRY-CYBMUJFWSA-N 1 0 253.342 0.959 50 0 in-vitro CCAARO CNC(=O)[C@H](C)C[N@H+](C)[C@H](C)C(=O)NCC(F)(F)F ZINC000108124013 411700622 /nfs/dbraw/zinc/70/06/22/411700622.db2.gz BBEAQNFQBMDESV-HTQZYQBOSA-N 1 0 283.294 0.367 50 0 CCAARO [NH3+][C@@H]1CN(C(=O)OCc2ccccc2)C[C@H]1CO ZINC000016697407 170709567 /nfs/dbraw/zinc/70/95/67/170709567.db2.gz YXCPNFNWSNFFFZ-NWDGAFQWSA-N 1 0 250.298 0.575 50 0 CCAARO COc1cc(NCC[NH+]2CCC(CO)CC2)nc(N)n1 ZINC000534580348 411829852 /nfs/dbraw/zinc/82/98/52/411829852.db2.gz MTCHNILMHZQBMO-UHFFFAOYSA-N 1 0 281.360 0.184 50 0 CCAARO Cc1cc(S(=O)(=O)N(C)C[C@@H](O)C[NH3+])ccc1Cl ZINC000019685588 170839993 /nfs/dbraw/zinc/83/99/93/170839993.db2.gz SZWCPFCNDUQPBH-VIFPVBQESA-N 1 0 292.788 0.589 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)N1CCC([NH3+])CC1 ZINC000020254498 171107510 /nfs/dbraw/zinc/10/75/10/171107510.db2.gz RZFDINULGDDBOB-UHFFFAOYSA-N 1 0 259.331 0.403 50 0 CCAARO C[NH+]1CCN(C[C@@H](O)COc2ccccc2F)CC1 ZINC000020295291 171135415 /nfs/dbraw/zinc/13/54/15/171135415.db2.gz KFWBSDDHURYSQJ-GFCCVEGCSA-N 1 0 268.332 0.813 50 0 CCAARO COc1ccc(CCNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000020434045 171199429 /nfs/dbraw/zinc/19/94/29/171199429.db2.gz FZXKMPZWKPOHBQ-DGCLKSJQSA-N 1 0 264.325 0.077 50 0 CCAARO C[NH+]1CCN(CCCNC(=O)c2ccco2)CC1 ZINC000020726878 171270927 /nfs/dbraw/zinc/27/09/27/171270927.db2.gz YVWQHSARKDRVLS-UHFFFAOYSA-N 1 0 251.330 0.647 50 0 CCAARO COc1cccc(OC)c1OCCOCCNCC[NH3+] ZINC000022079141 171352689 /nfs/dbraw/zinc/35/26/89/171352689.db2.gz XGDDXOYKGVJEGX-UHFFFAOYSA-N 1 0 284.356 0.648 50 0 CCAARO CN1CC[NH+](CCC(=O)NCc2ccccc2)CC1 ZINC000022590980 171393506 /nfs/dbraw/zinc/39/35/06/171393506.db2.gz JFIFOZZHMXSOAZ-UHFFFAOYSA-N 1 0 261.369 0.940 50 0 CCAARO COc1ccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)cc1OC ZINC000036750329 172677223 /nfs/dbraw/zinc/67/72/23/172677223.db2.gz VRMMKXSPUIXDNT-MNOVXSKESA-N 1 0 280.324 0.043 50 0 CCAARO C[NH+]1CCC(O)(Cn2cnc3ccc(F)cc3c2=O)CC1 ZINC000043119848 174976136 /nfs/dbraw/zinc/97/61/36/174976136.db2.gz OVBATDYOCARIHZ-UHFFFAOYSA-N 1 0 291.326 0.992 50 0 CCAARO Cc1csc(=O)n1CC[NH+]1CCC(CO)CC1 ZINC000044937889 175281686 /nfs/dbraw/zinc/28/16/86/175281686.db2.gz HNOKPFKSQACROA-UHFFFAOYSA-N 1 0 256.371 0.923 50 0 CCAARO CCc1ccc(S(=O)(=O)N2CC[C@H]([NH3+])C2)cc1 ZINC000050242104 175512505 /nfs/dbraw/zinc/51/25/05/175512505.db2.gz HZSUXCAXVFIIJL-NSHDSACASA-N 1 0 254.355 0.971 50 0 CCAARO CC(C)CN1C[C@@H](C(=O)N2C[C@H]3CC[C@@H](C2)[NH2+]3)CC1=O ZINC000065371338 175722734 /nfs/dbraw/zinc/72/27/34/175722734.db2.gz OUPQULSBZCHTOD-RWMBFGLXSA-N 1 0 279.384 0.454 50 0 CCAARO COc1c(F)ccc(C(=O)N2CCO[C@H](C[NH3+])C2)c1F ZINC000067678357 175784046 /nfs/dbraw/zinc/78/40/46/175784046.db2.gz SRILGDIPWAFAAQ-MRVPVSSYSA-N 1 0 286.278 0.773 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)C[C@@H](C)c1ccccc1 ZINC000067688676 175784348 /nfs/dbraw/zinc/78/43/48/175784348.db2.gz YOCHAOOKESJILG-XBFCOCLRSA-N 1 0 289.379 0.854 50 0 CCAARO NC(=O)CNc1nc(-c2ccccc2)nc2c1CC[NH2+]C2 ZINC000071315615 176121556 /nfs/dbraw/zinc/12/15/56/176121556.db2.gz VVMUNCABTJOSBH-UHFFFAOYSA-N 1 0 283.335 0.687 50 0 CCAARO COC[C@@H](C)NC(=O)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000071798658 176265743 /nfs/dbraw/zinc/26/57/43/176265743.db2.gz NMROJNLAWKOSAF-MNOVXSKESA-N 1 0 255.362 0.805 50 0 CCAARO CCc1nccn1CC(=O)N1CCC[C@@](O)(C[NH+](C)C)C1 ZINC000072133576 176321770 /nfs/dbraw/zinc/32/17/70/176321770.db2.gz WFRMLMACDZLWRR-OAHLLOKOSA-N 1 0 294.399 0.361 50 0 CCAARO CN(Cc1cc2n(n1)CCC[NH2+]C2)Cc1ncc[nH]1 ZINC000072145404 176325157 /nfs/dbraw/zinc/32/51/57/176325157.db2.gz VAFQTXFAJLTJGM-UHFFFAOYSA-N 1 0 260.345 0.732 50 0 CCAARO O=C(NCCc1ccccc1F)NC[C@@H]1C[NH2+]CCOC1 ZINC000072153694 176327778 /nfs/dbraw/zinc/32/77/78/176327778.db2.gz PLVUBQXAZHAFKR-LBPRGKRZSA-N 1 0 295.358 0.903 50 0 CCAARO CCNc1ncc(C(=O)NC[C@]2(O)CCC[NH2+]CC2)cn1 ZINC000072159128 176329231 /nfs/dbraw/zinc/32/92/31/176329231.db2.gz IXTCJWBGCRGYKH-AWEZNQCLSA-N 1 0 293.371 0.143 50 0 CCAARO Cc1cccc(=O)n1CCCNC(=O)C[C@H]1COCC[NH2+]1 ZINC000072173942 176333722 /nfs/dbraw/zinc/33/37/22/176333722.db2.gz WUSZICXCPUPFBK-ZDUSSCGKSA-N 1 0 293.367 0.042 50 0 CCAARO COCCc1noc(CN2CCO[C@H](C[NH+](C)C)C2)n1 ZINC000072267623 176352436 /nfs/dbraw/zinc/35/24/36/176352436.db2.gz ZQQWSGIIEACOSL-LLVKDONJSA-N 1 0 284.360 0.021 50 0 CCAARO O=S(=O)(C[C@@H]1CCCCO1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000072277720 176356644 /nfs/dbraw/zinc/35/66/44/176356644.db2.gz OCBUOGQLULCQLH-OLZOCXBDSA-N 1 0 288.413 0.665 50 0 CCAARO CC[NH+](CC)CC(=O)N[C@@H]1CCc2nccn2C1 ZINC000072278601 176357137 /nfs/dbraw/zinc/35/71/37/176357137.db2.gz AMHNRTSWZSVKHE-LLVKDONJSA-N 1 0 250.346 0.656 50 0 CCAARO Cc1n[nH]cc1C(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000072279653 176357986 /nfs/dbraw/zinc/35/79/86/176357986.db2.gz RDZMGSQDXDIGAK-CYBMUJFWSA-N 1 0 294.399 0.883 50 0 CCAARO CC[C@H]1CN(Cc2noc(C)n2)CC[N@@H+]1C[C@@H](C)O ZINC000072279733 176358511 /nfs/dbraw/zinc/35/85/11/176358511.db2.gz UPSACEMCCUXQBC-PWSUYJOCSA-N 1 0 268.361 0.655 50 0 CCAARO Cc1nccn1[C@H](C)CN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000077424948 177265582 /nfs/dbraw/zinc/26/55/82/177265582.db2.gz LCTQARVSBLUGRD-SNVBAGLBSA-N 1 0 291.355 0.427 50 0 CCAARO Cc1nc2ccccn2c1CC(=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077440790 177269560 /nfs/dbraw/zinc/26/95/60/177269560.db2.gz CHPUUJREYBNCDR-DGCLKSJQSA-N 1 0 288.351 0.024 50 0 CCAARO CCn1ccnc1CN(C)C[C@@]1(O)CCC[NH2+]C1 ZINC000077457557 177271010 /nfs/dbraw/zinc/27/10/10/177271010.db2.gz FFKFLXASXYJJDT-CYBMUJFWSA-N 1 0 252.362 0.449 50 0 CCAARO [NH3+]CCn1cc(C(=O)NC2Cc3ccccc3C2)nn1 ZINC000077525233 177278261 /nfs/dbraw/zinc/27/82/61/177278261.db2.gz OXVZJMAAVRXMOI-UHFFFAOYSA-N 1 0 271.324 0.134 50 0 CCAARO O=C(N[C@@H]1CC[NH2+]C1)c1ccc2c(c1)NC(=O)CO2 ZINC000125984468 544593424 /nfs/dbraw/zinc/59/34/24/544593424.db2.gz VKLLYCLRXMGIHJ-SECBINFHSA-N 1 0 261.281 0.109 50 0 CCAARO O=C(CCc1ccncn1)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000192350101 544799992 /nfs/dbraw/zinc/79/99/92/544799992.db2.gz QIETXWGGPCLWLB-CYBMUJFWSA-N 1 0 260.341 0.716 50 0 CCAARO C[C@H]([NH3+])CNC(=O)c1cnc(-c2ccncc2)nc1 ZINC000096150910 260563182 /nfs/dbraw/zinc/56/31/82/260563182.db2.gz GLXKMSISUFBQQT-VIFPVBQESA-N 1 0 257.297 0.616 50 0 CCAARO CCCON1C(=O)C[C@H](C(=O)OC)C12CC[NH2+]CC2 ZINC000299796523 276267049 /nfs/dbraw/zinc/26/70/49/276267049.db2.gz QWULSMGIOZDHCJ-SNVBAGLBSA-N 1 0 270.329 0.472 50 0 CCAARO CC[NH2+][C@H](C)CNC(=O)N[C@H]1C[C@@H]2CCCCN2C1=O ZINC000418283397 276270013 /nfs/dbraw/zinc/27/00/13/276270013.db2.gz ROGDPSPZWQIUHX-WOPDTQHZSA-N 1 0 282.388 0.437 50 0 CCAARO CN1N=C(C(=O)N2CCC[C@H]([NH+]3CCCC3)C2)CCC1=O ZINC000065459500 276990349 /nfs/dbraw/zinc/99/03/49/276990349.db2.gz AGZBBPCLGVFOLM-LBPRGKRZSA-N 1 0 292.383 0.681 50 0 CCAARO COCCNC(=O)NC(=O)C[N@@H+]1CCCC[C@@H]1C ZINC000012971820 277228727 /nfs/dbraw/zinc/22/87/27/277228727.db2.gz BNMGTISGGHIBER-JTQLQIEISA-N 1 0 257.334 0.333 50 0 CCAARO CC(C)C[C@H](C[NH3+])CC(=O)O[C@@H]1CCCNC1=O ZINC000408525690 277479891 /nfs/dbraw/zinc/47/98/91/277479891.db2.gz SXWZDYOIUJQMTE-WDEREUQCSA-N 1 0 256.346 0.819 50 0 CCAARO CC(C)NC(=O)[C@H]1CCC(=O)N1C1CC[NH2+]CC1 ZINC000169676436 277660532 /nfs/dbraw/zinc/66/05/32/277660532.db2.gz QZBLQOAMVZBGPA-LLVKDONJSA-N 1 0 253.346 0.254 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1cccc2c1O[C@H](C)C(=O)N2 ZINC000124352096 277933151 /nfs/dbraw/zinc/93/31/51/277933151.db2.gz RGKQHNVKAGEVGA-NXEZZACHSA-N 1 0 289.335 0.840 50 0 CCAARO C[C@H]([NH3+])CCNS(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000221145746 278226085 /nfs/dbraw/zinc/22/60/85/278226085.db2.gz OENODABRCVVISC-AXFHLTTASA-N 1 0 263.407 0.536 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CCCCN1C(=O)c1cccn(C)c1=O ZINC000269193697 278312681 /nfs/dbraw/zinc/31/26/81/278312681.db2.gz RXJRGFVUDHOFKX-PWSUYJOCSA-N 1 0 263.341 0.727 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CCCCN1C(=O)c1cc(C(N)=O)cn1C ZINC000122224139 278316458 /nfs/dbraw/zinc/31/64/58/278316458.db2.gz RGVQFWUDCFEBDF-MWLCHTKSSA-N 1 0 278.356 0.466 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2CCC[NH2+]2)CCN1CC(F)(F)F ZINC000237450533 278667633 /nfs/dbraw/zinc/66/76/33/278667633.db2.gz KRTXNQAVPJJCDH-ZJUUUORDSA-N 1 0 279.306 0.833 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCC[C@@H]2C[NH3+])C[C@H](C)O1 ZINC000089091676 288236569 /nfs/dbraw/zinc/23/65/69/288236569.db2.gz RFGAOBSGOQOVEK-WRWGMCAJSA-N 1 0 291.417 0.057 50 0 CCAARO Cc1ccc(CNC(=O)N2C[C@H](O)[C@@H]([NH+](C)C)C2)cc1 ZINC000426435001 280824785 /nfs/dbraw/zinc/82/47/85/280824785.db2.gz UCVFPMZYUBDFTC-KBPBESRZSA-N 1 0 277.368 0.811 50 0 CCAARO CC[C@](C)(CCO)[NH2+]CC(=O)NC(=O)NC(C)(C)C ZINC000095418869 281284018 /nfs/dbraw/zinc/28/40/18/281284018.db2.gz XUJPXWGHFHNZKH-CYBMUJFWSA-N 1 0 273.377 0.751 50 0 CCAARO CC1(C)C[C@@]2(CCO1)[NH2+]CCN1C(=O)CS[C@@H]12 ZINC000055152987 281332867 /nfs/dbraw/zinc/33/28/67/281332867.db2.gz CEZNQEDIPGJTON-ZYHUDNBSSA-N 1 0 256.371 0.819 50 0 biogenic CCAARO C[C@H](O)C[N@@H+]1CCN(CC(=O)NCC(F)(F)F)C[C@@H]1C ZINC000106867988 290111725 /nfs/dbraw/zinc/11/17/25/290111725.db2.gz GQDBNXNPKKRQBF-UWVGGRQHSA-N 1 0 297.321 0.052 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N[C@@H]2CCC[C@H]2C[NH3+])C[C@@H](C)O1 ZINC000251739730 297058402 /nfs/dbraw/zinc/05/84/02/297058402.db2.gz RFGAOBSGOQOVEK-WISYIIOYSA-N 1 0 291.417 0.057 50 0 CCAARO O=C(CC[NH+]1CCCC1)NCC1(CO)CCOCC1 ZINC000534575281 328309726 /nfs/dbraw/zinc/30/97/26/328309726.db2.gz BVXSJKQLZWIFHR-UHFFFAOYSA-N 1 0 270.373 0.378 50 0 CCAARO CC(C)[C@@H](NS(=O)(=O)c1cn(C)cn1)c1nccn1C ZINC000534584248 328312668 /nfs/dbraw/zinc/31/26/68/328312668.db2.gz PIXOUIXCKGYEBY-LLVKDONJSA-N 1 0 297.384 0.829 50 0 CCAARO CC(C)(C)[N@@H+]1CC[C@H](CNC(=O)CSCC(N)=O)C1 ZINC000534586376 328315594 /nfs/dbraw/zinc/31/55/94/328315594.db2.gz VVJKLCKDXKQNPC-SNVBAGLBSA-N 1 0 287.429 0.442 50 0 CCAARO CC(C)n1nccc1S(=O)(=O)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000534589543 328317495 /nfs/dbraw/zinc/31/74/95/328317495.db2.gz FFDMZSBAUCMAPT-WDEREUQCSA-N 1 0 284.385 0.446 50 0 CCAARO CC[N@H+](C)C1(CNC(=O)c2c[nH]c(=O)cn2)CCCC1 ZINC000534634881 328333197 /nfs/dbraw/zinc/33/31/97/328333197.db2.gz OAVHCKZPSWXCSF-UHFFFAOYSA-N 1 0 278.356 0.764 50 0 CCAARO COCCc1noc(CSc2nnc(C[NH3+])n2C)n1 ZINC000534650102 328336463 /nfs/dbraw/zinc/33/64/63/328336463.db2.gz BQLNVXOEFXCMMK-UHFFFAOYSA-N 1 0 284.345 0.138 50 0 CCAARO CCc1nn(C)c2c1NC(=O)[C@@H]1C[C@@H]([NH+](C)C)CN1C2=O ZINC000534658840 328341291 /nfs/dbraw/zinc/34/12/91/328341291.db2.gz QZMACMDSWWBVNY-SCZZXKLOSA-N 1 0 291.355 0.079 50 0 CCAARO CC[N@@H+]1C[C@H](Nc2nnnn2-c2ccccc2)[C@@H](OC)C1 ZINC000534669162 328346606 /nfs/dbraw/zinc/34/66/06/328346606.db2.gz VPYRRXQYMRAAJE-STQMWFEESA-N 1 0 288.355 0.215 50 0 CCAARO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCCC1)[C@H]1CC[C@@H](O)CC1 ZINC000534661241 328349264 /nfs/dbraw/zinc/34/92/64/328349264.db2.gz YCTLFZWXKGKAKC-XGUBFFRZSA-N 1 0 296.411 0.907 50 0 CCAARO O=C(NCCOC[C@@H]1CCCO1)[C@@H]1CCC[NH2+]C1 ZINC000155970281 329528396 /nfs/dbraw/zinc/52/83/96/329528396.db2.gz SCYGLBDBWCWMQL-NEPJUHHUSA-N 1 0 256.346 0.298 50 0 CCAARO CC[C@@H]1C[N@H+](C)CCCN1c1nc2c(cnn2C)c(=O)[nH]1 ZINC000521398621 545101379 /nfs/dbraw/zinc/10/13/79/545101379.db2.gz UZJXSALTWVALSX-SNVBAGLBSA-N 1 0 290.371 0.989 50 0 CCAARO O=C(NCC[C@@H]1CCCCO1)[C@@]1(O)CCC[NH2+]C1 ZINC000585095624 545102527 /nfs/dbraw/zinc/10/25/27/545102527.db2.gz JALAQDQNVRVBOF-WCQYABFASA-N 1 0 256.346 0.176 50 0 CCAARO CCC[N@@H+]1CC[C@@H](NC(=O)c2cnc(N)s2)C1 ZINC000584885628 545102469 /nfs/dbraw/zinc/10/24/69/545102469.db2.gz KYXUKGFZYFBWLB-MRVPVSSYSA-N 1 0 254.359 0.939 50 0 CCAARO Cc1cnn(CC(=O)N2CCOC[C@H](C[NH+](C)C)C2)c1 ZINC000670439316 545234997 /nfs/dbraw/zinc/23/49/97/545234997.db2.gz AEEAZPGTWZLVGK-CYBMUJFWSA-N 1 0 280.372 0.228 50 0 CCAARO Cc1nncn1CC[N@@H+]1CCC[C@@H](C(=O)N2CCCC2)C1 ZINC000670440263 545235135 /nfs/dbraw/zinc/23/51/35/545235135.db2.gz MRJYABAKUMMQSG-CQSZACIVSA-N 1 0 291.399 0.921 50 0 CCAARO CO[C@H]1CN(C(=O)C[N@H+](C)C2CCCC2)C[C@@H]1O ZINC000670439354 545235206 /nfs/dbraw/zinc/23/52/06/545235206.db2.gz QASIGFYZINADGX-RYUDHWBXSA-N 1 0 256.346 0.079 50 0 CCAARO C[N@@H+]1C[C@@H]2CCC[C@H]1CN(C(=O)CCN1CCCC1=O)C2 ZINC000670454668 545236112 /nfs/dbraw/zinc/23/61/12/545236112.db2.gz OJUAYJSIIXYGNA-KBPBESRZSA-N 1 0 293.411 0.942 50 0 CCAARO CC(=O)N1CC[N@@H+](C2CSCCSC2)C[C@H](O)C1 ZINC000670455234 545236277 /nfs/dbraw/zinc/23/62/77/545236277.db2.gz QDFLEYWZFYWZRP-GFCCVEGCSA-N 1 0 290.454 0.360 50 0 CCAARO CSCCC(=O)N1CCC[C@](CO)(C[NH+](C)C)C1 ZINC000670463541 545236811 /nfs/dbraw/zinc/23/68/11/545236811.db2.gz OSKBEZOMEQVYMX-ZDUSSCGKSA-N 1 0 274.430 0.902 50 0 CCAARO COc1cc(OC)nc(NCC[N@@H+]2CCC[C@@H](CO)C2)n1 ZINC000952965095 617215854 /nfs/dbraw/zinc/21/58/54/617215854.db2.gz DBOWZNLNBHIQOV-LLVKDONJSA-N 1 0 296.371 0.610 50 0 CCAARO CC(C)(C)OC(=O)N1CC[C@](O)([C@H]([NH3+])c2cncnc2)C1 ZINC000958528928 613980716 /nfs/dbraw/zinc/98/07/16/613980716.db2.gz YTHZBEMGBJJWCP-BXUZGUMPSA-N 1 0 294.355 0.848 50 0 CCAARO CC(C)(C)[C@@H]([NH3+])C1(O)C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000958527987 614022060 /nfs/dbraw/zinc/02/20/60/614022060.db2.gz KELLKCVJNKFMQS-SMRSKGNSSA-N 1 0 261.387 0.831 50 0 CCAARO COCCC[NH+]1CCC(CNC(=O)c2ccnn2C)CC1 ZINC000952964919 616883889 /nfs/dbraw/zinc/88/38/89/616883889.db2.gz OZLFECJMQRPAFF-UHFFFAOYSA-N 1 0 294.399 0.898 50 0 CCAARO COCCCn1cnnc1CNC1CC[NH2+]CC1 ZINC000952980178 616938102 /nfs/dbraw/zinc/93/81/02/616938102.db2.gz WKBRNZNNXDPDHA-UHFFFAOYSA-N 1 0 253.350 0.156 50 0 CCAARO [NH3+]C[C@@H](O)CNC(=O)/C=C/c1c(F)cccc1F ZINC000888096575 631290445 /nfs/dbraw/zinc/29/04/45/631290445.db2.gz KKTHQWGVWUANEZ-WTSVBCDHSA-N 1 0 256.252 0.414 50 0 CCAARO Cn1ccnc1COCC(=O)N[C@H](C[NH3+])C1CCCC1 ZINC000888096974 631291879 /nfs/dbraw/zinc/29/18/79/631291879.db2.gz YAPIAOPRPPUYFF-GFCCVEGCSA-N 1 0 280.372 0.570 50 0 CCAARO CO[C@]12CC[N@H+](Cc3cc(=O)[nH]c(=O)[nH]3)[C@H]1C[C@@H](O)CC2 ZINC000299785308 632875677 /nfs/dbraw/zinc/87/56/77/632875677.db2.gz XIVCBWKAXOAVKA-COPLHBTASA-N 1 0 295.339 0.392 50 0 CCAARO C[C@H]1NC(=O)[C@@H]2C[C@H]([NH2+]Cc3ccccc3F)CN2C1=O ZINC000014540828 650401705 /nfs/dbraw/zinc/40/17/05/650401705.db2.gz WKLNIGPAAGSIRG-CDMKHQONSA-N 1 0 291.326 0.403 50 0 CCAARO CN1CCC[C@@](O)(C[NH2+]Cc2ccc3nonc3c2)C1=O ZINC000011841652 639467699 /nfs/dbraw/zinc/46/76/99/639467699.db2.gz BQFMWYAZKRJFEC-CQSZACIVSA-N 1 0 290.323 0.296 50 0 CCAARO [NH3+]C[C@H]1CC(C(=O)NCC[C@H]2CCCCO2)=NO1 ZINC000852885173 644042276 /nfs/dbraw/zinc/04/22/76/644042276.db2.gz SHOPHYZIGDSYKN-NXEZZACHSA-N 1 0 255.318 0.165 50 0 CCAARO C[N@@H+]1CC[C@@H](O)[C@H](CN(CCO)Cc2cccs2)C1 ZINC000020820071 651058265 /nfs/dbraw/zinc/05/82/65/651058265.db2.gz FSZGZXFUXGBZNP-GXTWGEPZSA-N 1 0 284.425 0.855 50 0 CCAARO Cn1ccnc1CCNC(=O)C[C@H]1CCCC[N@@H+]1C ZINC000426368415 812760327 /nfs/dbraw/zinc/76/03/27/812760327.db2.gz YVJHWEFROYAWHF-GFCCVEGCSA-N 1 0 264.373 0.953 50 0 CCAARO Cc1ccn2c(nnc2C(=O)NCC[C@@H]2CCC[N@H+]2C)n1 ZINC000426428849 812798112 /nfs/dbraw/zinc/79/81/12/812798112.db2.gz GBYFIWURQZIRKQ-NSHDSACASA-N 1 0 288.355 0.647 50 0 CCAARO CC(C)C[C@H]1C(=O)N2C[C@H]([NH+](C)C)C[C@H]2C(=O)N1C ZINC000821434071 821463033 /nfs/dbraw/zinc/46/30/33/821463033.db2.gz CBWKIJQRFGDIRF-WOPDTQHZSA-N 1 0 267.373 0.404 50 0 CCAARO C[C@@H](CS(C)(=O)=O)[NH2+]CC1(Cn2ccnc2)CC1 ZINC000821381945 821463422 /nfs/dbraw/zinc/46/34/22/821463422.db2.gz QIXCGVZQNYBGLR-NSHDSACASA-N 1 0 271.386 0.686 50 0 CCAARO C[NH+](C)CCCC[C@@H]1NC(=O)[C@H](C2CC2)NC1=O ZINC000823693075 821531534 /nfs/dbraw/zinc/53/15/34/821531534.db2.gz SOSALRMWXUKXBF-QWRGUYRKSA-N 1 0 253.346 0.112 50 0 CCAARO CN(CCS(C)(=O)=O)C[C@H]1CC[N@H+](C)C1(C)C ZINC000823689965 821532258 /nfs/dbraw/zinc/53/22/58/821532258.db2.gz IUPVHLNKSIILRQ-LLVKDONJSA-N 1 0 262.419 0.693 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](CNC(=O)c2cccc(=O)[nH]2)C1 ZINC000824413126 821630293 /nfs/dbraw/zinc/63/02/93/821630293.db2.gz DWWBAKZPLXYJGA-LBPRGKRZSA-N 1 0 293.367 0.875 50 0 CCAARO CCN(CC)S(=O)(=O)NCc1cncn1CCOC ZINC000824466014 821631683 /nfs/dbraw/zinc/63/16/83/821631683.db2.gz BFIPLVGMNZVYAI-UHFFFAOYSA-N 1 0 290.389 0.206 50 0 CCAARO CO[C@H]1COC[C@@H]1NC(=O)C[N@H+](C)C1CCCC1 ZINC000824506850 821634646 /nfs/dbraw/zinc/63/46/46/821634646.db2.gz USRZWACPZPBAFE-RYUDHWBXSA-N 1 0 256.346 0.391 50 0 CCAARO O=C(NCC1CCN(Cc2ncc[nH]2)CC1)[C@H]1CCOC1 ZINC000827778523 821693103 /nfs/dbraw/zinc/69/31/03/821693103.db2.gz FMEONKAPBCCFKB-ZDUSSCGKSA-N 1 0 292.383 0.774 50 0 CCAARO CC(=O)N1CCCN(C(=O)C[NH+]2CCCCCC2)CC1 ZINC000827939368 821713269 /nfs/dbraw/zinc/71/32/69/821713269.db2.gz YMXLIWNZYCNBFD-UHFFFAOYSA-N 1 0 281.400 0.943 50 0 CCAARO C[NH+](C)[C@@H]1C[C@H]2C(=O)N[C@@H](CC3CCCCC3)C(=O)N2C1 ZINC000828321127 821763697 /nfs/dbraw/zinc/76/36/97/821763697.db2.gz GKUVTTWQFBDCFC-RDBSUJKOSA-N 1 0 293.411 0.986 50 0 CCAARO O=S1(=O)CC[C@H](CCN2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)C1 ZINC000828394690 821770149 /nfs/dbraw/zinc/77/01/49/821770149.db2.gz HCIQBHAWORLYHH-PDWCTOEPSA-N 1 0 284.425 0.493 50 0 CCAARO Nc1ccc(O)cc1C(=O)NCC[N@@H+]1CCC[C@H](CO)C1 ZINC000828711169 821812781 /nfs/dbraw/zinc/81/27/81/821812781.db2.gz MQRQCDOTPTYARE-NSHDSACASA-N 1 0 293.367 0.409 50 0 CCAARO CN(C(=O)CCc1nc2cccnc2[nH]1)[C@H]1CC[NH2+]C1 ZINC000585089127 839594150 /nfs/dbraw/zinc/59/41/50/839594150.db2.gz WXWNZLPZIORKNB-JTQLQIEISA-N 1 0 273.340 0.711 50 0 CCAARO C[N@@H+]1C[C@@]2(C)CN(C(=O)[C@@]3(C)CCC(=O)NC3)C[C@@]2(C)C1 ZINC000585129147 839616634 /nfs/dbraw/zinc/61/66/34/839616634.db2.gz ZDMVHHABUOAHFH-HRCADAONSA-N 1 0 293.411 0.703 50 0 CCAARO O=C1NCCCc2nc(CC[N@H+]3CCC[C@@H](O)C3)[nH]c21 ZINC000065490952 848016470 /nfs/dbraw/zinc/01/64/70/848016470.db2.gz ITDFVAZKXKRQIS-SNVBAGLBSA-N 1 0 278.356 0.085 50 0 CCAARO CCc1nc(S(=O)(=O)N2CC[C@@H](C[NH+](C)C)C2)c[nH]1 ZINC000688587501 849184395 /nfs/dbraw/zinc/18/43/95/849184395.db2.gz PZRHFKIWFBSMEP-JTQLQIEISA-N 1 0 286.401 0.544 50 0 CCAARO CCc1noc(CN2CC[C@H]3[NH2+]CCC[C@]3(CO)C2)n1 ZINC000072168096 854029717 /nfs/dbraw/zinc/02/97/17/854029717.db2.gz DYQGQSDVPCUIEX-BXUZGUMPSA-N 1 0 280.372 0.568 50 0 CCAARO Cc1cnc(CNC(=O)C[C@H]2C[N@H+](C(C)C)CCO2)cn1 ZINC000097819589 230387836 /nfs/dbraw/zinc/38/78/36/230387836.db2.gz RDSMGVZKFNROSG-AWEZNQCLSA-N 1 0 292.383 0.901 50 0 CCAARO O=C(NC[C@]1(O)CCC[NH2+]C1)NC1CCCCC1 ZINC000426465205 230419166 /nfs/dbraw/zinc/41/91/66/230419166.db2.gz LRXLTIIXHHDJBL-ZDUSSCGKSA-N 1 0 255.362 0.733 50 0 CCAARO Cn1c(C[NH3+])nnc1SCc1nc(C(F)(F)F)no1 ZINC000426500369 230420950 /nfs/dbraw/zinc/42/09/50/230420950.db2.gz XULWCNHARFUCAY-UHFFFAOYSA-N 1 0 294.262 0.968 50 0 CCAARO CNC(=O)c1cncc(/C=C/C(=O)N2CC[NH2+]C[C@H]2C)c1 ZINC000124470362 187139056 /nfs/dbraw/zinc/13/90/56/187139056.db2.gz OYUWANYGECEICL-PGLGOXFNSA-N 1 0 288.351 0.275 50 0 CCAARO C[C@@H](O)C[NH+]1CCC(CN(C)C(=O)NC2CC2)CC1 ZINC000095959778 185044057 /nfs/dbraw/zinc/04/40/57/185044057.db2.gz BJVMYNXPRTYUKX-LLVKDONJSA-N 1 0 269.389 0.883 50 0 CCAARO COc1cc2c(c(C[NH2+]CCC(N)=O)c1)O[C@@H](C)C2 ZINC000095452868 349612472 /nfs/dbraw/zinc/61/24/72/349612472.db2.gz LEWCHJZXMSYHPN-VIFPVBQESA-N 1 0 264.325 0.984 50 0 CCAARO COc1ccc2c(c1)OC[C@H](CNC(=O)C[NH+](C)C)C2 ZINC000095499978 349614706 /nfs/dbraw/zinc/61/47/06/349614706.db2.gz PVRRWVSRGVKFDX-NSHDSACASA-N 1 0 278.352 0.924 50 0 CCAARO NC(=O)COc1coc(C[NH+]2CCCCCC2)cc1=O ZINC000095478019 349614612 /nfs/dbraw/zinc/61/46/12/349614612.db2.gz LMCGQGBCVBGWAZ-UHFFFAOYSA-N 1 0 280.324 0.880 50 0 CCAARO Cc1ccccc1C(=O)NCC(=O)N1CC[NH2+]C(C)(C)C1 ZINC000097096113 349628209 /nfs/dbraw/zinc/62/82/09/349628209.db2.gz NAXITDOVNDUSRT-UHFFFAOYSA-N 1 0 289.379 0.935 50 0 CCAARO C[C@H](C(=O)N1CCOCC1)[NH+]1CCC(c2cn[nH]c2)CC1 ZINC000097203200 349633378 /nfs/dbraw/zinc/63/33/78/349633378.db2.gz IVWKPADIPBNCIV-GFCCVEGCSA-N 1 0 292.383 0.836 50 0 CCAARO O=C(N[C@@H]1CCC[NH2+]C1)c1nc2ccccn2c1F ZINC000097495290 349642753 /nfs/dbraw/zinc/64/27/53/349642753.db2.gz BQDWPBJULFAWRB-SECBINFHSA-N 1 0 262.288 0.955 50 0 CCAARO CNc1ncc(C(=O)NCC[C@@H]2CCC[N@@H+]2C)cn1 ZINC000097527412 349643756 /nfs/dbraw/zinc/64/37/56/349643756.db2.gz VOAZENUUQSJOEJ-NSHDSACASA-N 1 0 263.345 0.732 50 0 CCAARO O=C(c1nc2ccccc2s1)N1CC[NH2+]C[C@@H](O)C1 ZINC000097660499 349645713 /nfs/dbraw/zinc/64/57/13/349645713.db2.gz HVVBRLWWHFXBRF-SECBINFHSA-N 1 0 277.349 0.703 50 0 CCAARO O=C1C[C@@H](N2CC[NH2+]CC2)C(=O)N1c1ccccc1 ZINC000100890700 349660010 /nfs/dbraw/zinc/66/00/10/349660010.db2.gz IBWUPCIAZNDGFK-GFCCVEGCSA-N 1 0 259.309 0.224 50 0 CCAARO O=S(=O)(c1cncc(F)c1)N1CC[C@@H]2C[NH2+]C[C@@H]2C1 ZINC000261608312 137012411 /nfs/dbraw/zinc/01/24/11/137012411.db2.gz RVDCAIGAQXLOMI-NXEZZACHSA-N 1 0 285.344 0.451 50 0 CCAARO C[C@H]1C[C@@H](C[NH3+])CN1C(=O)c1cccc(OCC(N)=O)c1 ZINC000261663476 137014736 /nfs/dbraw/zinc/01/47/36/137014736.db2.gz GLHSZZIFRRMIRR-QWRGUYRKSA-N 1 0 291.351 0.360 50 0 CCAARO NC(=[NH2+])NCCC[C@@H]1NC(=S)N(c2ccccc2)C1=O ZINC000001621705 347958926 /nfs/dbraw/zinc/95/89/26/347958926.db2.gz ZURXKEWGRJYSHJ-JTQLQIEISA-N 1 0 291.380 0.540 50 0 biogenic CCAARO Nc1nonc1C(=O)NCC[NH2+]Cc1ccccc1F ZINC000002331344 347966193 /nfs/dbraw/zinc/96/61/93/347966193.db2.gz CKAUIEWZWLAVJV-UHFFFAOYSA-N 1 0 279.275 0.311 50 0 CCAARO C[N@H+]1[C@@H]2CC[C@H]1CC(OC(=O)CCN1CCOCC1)C2 ZINC000000235628 347942542 /nfs/dbraw/zinc/94/25/42/347942542.db2.gz JBICFMQWCKPGRR-PBWFPOADSA-N 1 0 282.384 0.877 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)C(=O)Nc1cc(C)on1 ZINC000013629829 348027930 /nfs/dbraw/zinc/02/79/30/348027930.db2.gz DWRGEWHOSLKQNF-JTQLQIEISA-N 1 0 280.328 0.522 50 0 CCAARO COc1cccc(NC(=O)C(=O)NCCC[NH+](C)C)c1 ZINC000004583720 347998017 /nfs/dbraw/zinc/99/80/17/347998017.db2.gz MXICCLOQUBJJEK-UHFFFAOYSA-N 1 0 279.340 0.702 50 0 CCAARO CCOC(=O)Cc1cc(=O)[nH]c(N2CC[NH+](CC)CC2)n1 ZINC000009196295 348013621 /nfs/dbraw/zinc/01/36/21/348013621.db2.gz CTDSEEWIPRQETR-UHFFFAOYSA-N 1 0 294.355 0.017 50 0 CCAARO COc1ccccc1N1CCN(C(=O)CC[NH3+])CC1 ZINC000011755222 348018427 /nfs/dbraw/zinc/01/84/27/348018427.db2.gz MMLBUJLCTDFUFK-UHFFFAOYSA-N 1 0 263.341 0.693 50 0 CCAARO NC(=O)C1CC[NH+](C[C@H](O)COc2ccccc2F)CC1 ZINC000003343076 347981660 /nfs/dbraw/zinc/98/16/60/347981660.db2.gz KMNRRJPVHZUTFS-LBPRGKRZSA-N 1 0 296.342 0.763 50 0 CCAARO COc1ccc(OC[C@@H](O)CN2CC[NH2+]CC2)cc1 ZINC000019668728 348066461 /nfs/dbraw/zinc/06/64/61/348066461.db2.gz LOHBUGASUBABIT-LBPRGKRZSA-N 1 0 266.341 0.340 50 0 CCAARO C[NH+]1CCN(C[C@H](O)COc2ccc3c(c2)OCO3)CC1 ZINC000019790683 348070095 /nfs/dbraw/zinc/07/00/95/348070095.db2.gz YPORIHHIIUWXLW-LBPRGKRZSA-N 1 0 294.351 0.402 50 0 CCAARO Cn1nnc([C@@H](O)C[NH2+]Cc2ccc(F)cc2)n1 ZINC000019858323 348072920 /nfs/dbraw/zinc/07/29/20/348072920.db2.gz NOAOFBHUAGFLBT-JTQLQIEISA-N 1 0 251.265 0.172 50 0 CCAARO C[C@H]1C[NH+](CCn2cnc3c2ncnc3N)C[C@H](C)O1 ZINC000019924911 348074253 /nfs/dbraw/zinc/07/42/53/348074253.db2.gz GKVDMQKSEFKMGT-UWVGGRQHSA-N 1 0 276.344 0.518 50 0 CCAARO O=C(c1cncc(Br)c1)N1CC[NH2+]CC1 ZINC000014007805 348031265 /nfs/dbraw/zinc/03/12/65/348031265.db2.gz LRCQANGFZMRSDK-UHFFFAOYSA-N 1 0 270.130 0.890 50 0 CCAARO CC(C)CNC(=O)[C@H]1C[NH2+]C[C@@H](CN2CCOCC2)C1 ZINC000014743668 348036591 /nfs/dbraw/zinc/03/65/91/348036591.db2.gz BFKLMACPUMFCBF-UONOGXRCSA-N 1 0 283.416 0.317 50 0 CCAARO COC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)OCc1ccccc1 ZINC000015020695 348037750 /nfs/dbraw/zinc/03/77/50/348037750.db2.gz DMYAHNRIJNKMAH-RYUDHWBXSA-N 1 0 278.308 0.898 50 0 CCAARO CC[NH+]1CCC(NC(=O)[C@@H](C)NC(=O)c2ccco2)CC1 ZINC000029606515 348114094 /nfs/dbraw/zinc/11/40/94/348114094.db2.gz JNZWKWJTBGTTRS-LLVKDONJSA-N 1 0 293.367 0.998 50 0 CCAARO CNC(=O)NC(=O)C[N@H+](C)CCCOc1ccc(F)cc1 ZINC000030267509 348117801 /nfs/dbraw/zinc/11/78/01/348117801.db2.gz QGNCCBUTDKLQEP-UHFFFAOYSA-N 1 0 297.330 0.982 50 0 CCAARO Cc1ncc(CN2CC[N@@H+](C)[C@@H](CCO)C2)cn1 ZINC000032565484 348135476 /nfs/dbraw/zinc/13/54/76/348135476.db2.gz SGQWUALYSQYEII-ZDUSSCGKSA-N 1 0 250.346 0.283 50 0 CCAARO CCc1nnc2ccc(C(=O)NCC[NH+](C)C)cn21 ZINC000033261872 348145728 /nfs/dbraw/zinc/14/57/28/348145728.db2.gz MSRWZKYSGMXSSO-UHFFFAOYSA-N 1 0 261.329 0.583 50 0 CCAARO CN(CCOc1cccc(Cl)c1)C(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037802280 348206249 /nfs/dbraw/zinc/20/62/49/348206249.db2.gz PEBFSAZAWPQCKS-WCQYABFASA-N 1 0 298.770 0.900 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)c2ccc(F)cc2F)CCO1 ZINC000041161776 348249334 /nfs/dbraw/zinc/24/93/34/348249334.db2.gz WQTAIJYPHVRHQH-VIFPVBQESA-N 1 0 256.252 0.765 50 0 CCAARO [NH3+]C[C@H]1CCN(S(=O)(=O)Cc2ccc(F)cc2)C1 ZINC000050246878 348471785 /nfs/dbraw/zinc/47/17/85/348471785.db2.gz BXGYIIFGYQODJK-LLVKDONJSA-N 1 0 272.345 0.936 50 0 CCAARO COC(=O)[C@H](C)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000051959204 348500712 /nfs/dbraw/zinc/50/07/12/348500712.db2.gz KYHWYZLPLWBQJF-LBPRGKRZSA-N 1 0 270.373 0.592 50 0 CCAARO CCOC(=O)CC[N@@H+](CC(=O)N(C)C)CC1CC1 ZINC000058162765 348621599 /nfs/dbraw/zinc/62/15/99/348621599.db2.gz DAEBOUROVJUFOU-UHFFFAOYSA-N 1 0 256.346 0.740 50 0 CCAARO CCNc1ncc(C(=O)N2CC[C@H]3CC[C@@H](C2)[NH2+]3)cn1 ZINC000065403455 348713201 /nfs/dbraw/zinc/71/32/01/348713201.db2.gz KNLPHVMDWSVEIR-NEPJUHHUSA-N 1 0 275.356 0.875 50 0 CCAARO COc1c(C[NH2+]CCNC(=O)c2ccco2)c(C)nn1C ZINC000065474755 348718332 /nfs/dbraw/zinc/71/83/32/348718332.db2.gz PCSSEXKMNMWXHN-UHFFFAOYSA-N 1 0 292.339 0.850 50 0 CCAARO C[N@@H+](Cc1ccccc1-n1cccn1)C[C@H](O)CO ZINC000065491462 348719491 /nfs/dbraw/zinc/71/94/91/348719491.db2.gz GHQWSHZJUHRJBJ-ZDUSSCGKSA-N 1 0 261.325 0.657 50 0 CCAARO CCOC(=O)N1CCC([N@H+]2[C@@H]3CC[C@H]2CNC(=O)C3)CC1 ZINC000065527484 348720674 /nfs/dbraw/zinc/72/06/74/348720674.db2.gz FLOVPZCQXHXFFN-OLZOCXBDSA-N 1 0 295.383 0.960 50 0 CCAARO COc1ccc(OC)c(-n2c(CC[NH3+])n[nH]c2=O)c1 ZINC000065528556 348720685 /nfs/dbraw/zinc/72/06/85/348720685.db2.gz XOXDZRPHAXMSAZ-UHFFFAOYSA-N 1 0 264.285 0.079 50 0 CCAARO CN(C)S(=O)(=O)N(CC[NH+](C)C)Cc1ccccn1 ZINC000065626809 348724708 /nfs/dbraw/zinc/72/47/08/348724708.db2.gz JOWUJSUKCZYJJM-UHFFFAOYSA-N 1 0 286.401 0.252 50 0 CCAARO CC(C)[N@H+](C)CC(=O)NCc1nc(C2CC2)no1 ZINC000063582322 348688050 /nfs/dbraw/zinc/68/80/50/348688050.db2.gz HZSLBSGWWYJKBG-UHFFFAOYSA-N 1 0 252.318 0.903 50 0 CCAARO COCCN(Cc1cnn(C)c1)C(=O)CCC[NH+](C)C ZINC000063856162 348694415 /nfs/dbraw/zinc/69/44/15/348694415.db2.gz NWULUENNKOMIOL-UHFFFAOYSA-N 1 0 282.388 0.737 50 0 CCAARO C[N@@H+]1CCC[C@H](C(=O)N2Cc3cnn(CCO)c3C2)C1 ZINC000067743799 348784110 /nfs/dbraw/zinc/78/41/10/348784110.db2.gz AYHOSEIYWAHMTR-NSHDSACASA-N 1 0 278.356 0.059 50 0 CCAARO O=C(CO)NCC[C@@H]1CCC[N@H+](Cc2ccco2)C1 ZINC000067820407 348786107 /nfs/dbraw/zinc/78/61/07/348786107.db2.gz RHMWNNCAYFQVGS-LBPRGKRZSA-N 1 0 266.341 0.990 50 0 CCAARO C[N@H+]1[C@@H]2CC[C@H]1CCN(c1nc(C(N)=O)cs1)C2 ZINC000067843097 348787200 /nfs/dbraw/zinc/78/72/00/348787200.db2.gz FPFBOASMLFIJPQ-DTWKUNHWSA-N 1 0 266.370 0.915 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)c1c[nH]c(=O)cn1 ZINC000067908354 348789989 /nfs/dbraw/zinc/78/99/89/348789989.db2.gz CKROUHCALCHTHC-UHFFFAOYSA-N 1 0 273.296 0.315 50 0 CCAARO COCC[N@@H+]1CCCC[C@H]1C(=O)N1CCOCC1 ZINC000066892574 348758947 /nfs/dbraw/zinc/75/89/47/348758947.db2.gz FWMUEALWSRDUNP-LBPRGKRZSA-N 1 0 256.346 0.346 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N1CCN(CC(C)(C)O)CC1 ZINC000069772053 348860836 /nfs/dbraw/zinc/86/08/36/348860836.db2.gz ICBQNQJOQBPLHN-UHFFFAOYSA-N 1 0 271.405 0.242 50 0 CCAARO CC[C@H]1CN(C(=O)C[NH2+][C@@H](C)Cn2cc(C)cn2)CCO1 ZINC000069819951 348862640 /nfs/dbraw/zinc/86/26/40/348862640.db2.gz MRUWDMGOHHDDNN-KBPBESRZSA-N 1 0 294.399 0.807 50 0 CCAARO CC[C@H]1CN(CCn2cncn2)CC[N@@H+]1CCOC ZINC000069842247 348863333 /nfs/dbraw/zinc/86/33/33/348863333.db2.gz AVRXCSAOFGBKDK-ZDUSSCGKSA-N 1 0 267.377 0.321 50 0 CCAARO C[C@@H]([NH2+]CCC(=O)N1CCOCC1)[C@H](C)n1cccn1 ZINC000069920195 348866022 /nfs/dbraw/zinc/86/60/22/348866022.db2.gz WWHPYIIWBHVEBL-OLZOCXBDSA-N 1 0 280.372 0.671 50 0 CCAARO CN(Cc1nnnn1C1CC1)CC1CC[NH+](CCO)CC1 ZINC000069948988 348867166 /nfs/dbraw/zinc/86/71/66/348867166.db2.gz JYVWSMGABVDPKN-UHFFFAOYSA-N 1 0 294.403 0.144 50 0 CCAARO CCc1nc(CN(C)CC2CC[NH+](CCO)CC2)no1 ZINC000069948983 348867183 /nfs/dbraw/zinc/86/71/83/348867183.db2.gz KAXUYOCBFZUILQ-UHFFFAOYSA-N 1 0 282.388 0.768 50 0 CCAARO OC[C@H]1C[C@@H]2CC[N@@H+]1C[C@@H]2c1cn(Cc2cccnc2)nn1 ZINC000070633538 348893656 /nfs/dbraw/zinc/89/36/56/348893656.db2.gz QLBWJNYSESJDSM-ZNMIVQPWSA-N 1 0 299.378 0.892 50 0 biogenic,in-vitro CCAARO CCc1nccn1CCC(=O)N[C@@H]1CC[C@@H]([NH3+])C1 ZINC000071756981 348909818 /nfs/dbraw/zinc/90/98/18/348909818.db2.gz WRGBPDQDQUMGHA-GHMZBOCLSA-N 1 0 250.346 0.832 50 0 CCAARO CCn1nc(C(=O)N2CC[C@@H]([NH3+])[C@@H](OC)C2)cc1C ZINC000071754290 348910151 /nfs/dbraw/zinc/91/01/51/348910151.db2.gz IRGYSHQOWVDHJS-PWSUYJOCSA-N 1 0 266.345 0.400 50 0 CCAARO CC(C)C[C@](C)([NH2+]CCCS(C)(=O)=O)C(N)=O ZINC000072293950 348919987 /nfs/dbraw/zinc/91/99/87/348919987.db2.gz AVUWCWDJCIJGIE-NSHDSACASA-N 1 0 264.391 0.301 50 0 CCAARO OC[C@]1(O)CCC[N@H+](Cc2ccc(-c3cc[nH]n3)o2)C1 ZINC000072476015 348922553 /nfs/dbraw/zinc/92/25/53/348922553.db2.gz ZBULSWXKMZOWEE-AWEZNQCLSA-N 1 0 277.324 0.989 50 0 CCAARO NC(=O)NC(=O)C[N@@H+]1CCC[C@H]1C[C@H](O)c1cccs1 ZINC000075105957 349021520 /nfs/dbraw/zinc/02/15/20/349021520.db2.gz LQALPMOZFNUFOT-UWVGGRQHSA-N 1 0 297.380 0.831 50 0 CCAARO C[NH+](C)CCNC(=O)c1nnn(-c2ccc(Cl)cc2)n1 ZINC000075163624 349025895 /nfs/dbraw/zinc/02/58/95/349025895.db2.gz RVBGORLUIYJBIP-UHFFFAOYSA-N 1 0 294.746 0.607 50 0 CCAARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)c2cncc(F)c2)C1 ZINC000076058574 349066161 /nfs/dbraw/zinc/06/61/61/349066161.db2.gz FKOPLBWSAGAWTA-JOYOIKCWSA-N 1 0 287.360 0.839 50 0 CCAARO O=C([C@@H]1CCOC1)N1CC[NH+]([C@H]2CCC[C@@H]2O)CC1 ZINC000078788641 349153266 /nfs/dbraw/zinc/15/32/66/349153266.db2.gz QWIAKYYSCRGSEY-AGIUHOORSA-N 1 0 268.357 0.081 50 0 CCAARO O=C(C1CCC1)N1CC[NH+]([C@H]2CCC[C@H]2O)CC1 ZINC000078788314 349153324 /nfs/dbraw/zinc/15/33/24/349153324.db2.gz QUTRSVQTNBCZOS-QWHCGFSZSA-N 1 0 252.358 0.844 50 0 CCAARO CCc1nccn1CCC(=O)NC[C@@H]1C[C@H](F)C[NH2+]1 ZINC000082108212 349290921 /nfs/dbraw/zinc/29/09/21/349290921.db2.gz CZQWTAZUWVDAAT-QWRGUYRKSA-N 1 0 268.336 0.652 50 0 CCAARO O=C(CCc1cccnc1)NC[C@@H]1C[C@H](F)C[NH2+]1 ZINC000082134926 349291024 /nfs/dbraw/zinc/29/10/24/349291024.db2.gz INSZFPCOVJLGPA-RYUDHWBXSA-N 1 0 251.305 0.830 50 0 CCAARO CC(=O)N(Cc1noc(C2CC2)n1)[C@H]1CC[NH2+]C1 ZINC000082160362 349291968 /nfs/dbraw/zinc/29/19/68/349291968.db2.gz LYQQMOYQIRSBNA-JTQLQIEISA-N 1 0 250.302 0.657 50 0 CCAARO CCOCC[N@@H+]1CC[C@]2(C1)NC(=O)N(C(C)C)C2=O ZINC000084801334 349328386 /nfs/dbraw/zinc/32/83/86/349328386.db2.gz LDVCQINEZJWUOV-CYBMUJFWSA-N 1 0 269.345 0.428 50 0 CCAARO COC(=O)C[C@@H]1CN(CC[NH+]2CCC(C)CC2)CCO1 ZINC000089929970 179885241 /nfs/dbraw/zinc/88/52/41/179885241.db2.gz SSKFGYNYFWPLOI-CQSZACIVSA-N 1 0 284.400 0.982 50 0 CCAARO CCNC(=O)[C@@H]1CCC[N@H+](CCC2OCCO2)C1 ZINC000124014492 350087338 /nfs/dbraw/zinc/08/73/38/350087338.db2.gz WVWVSTCSTLYGIR-LLVKDONJSA-N 1 0 256.346 0.598 50 0 CCAARO COc1ccc(CN2CC[N@H+](C)[C@H](CCO)C2)cc1O ZINC000104446457 186004633 /nfs/dbraw/zinc/00/46/33/186004633.db2.gz XHPQTUPUOZMRAB-CYBMUJFWSA-N 1 0 280.368 0.899 50 0 CCAARO Cc1ccc([C@H]2CN(C(=O)CN3CCOC3=O)C[C@@H]2[NH3+])o1 ZINC000091270547 180118241 /nfs/dbraw/zinc/11/82/41/180118241.db2.gz XSVWLQIHOSXDME-QWRGUYRKSA-N 1 0 293.323 0.293 50 0 CCAARO OCCO[C@H]1C[C@@H](O)C12CC[NH+](C1CCOCC1)CC2 ZINC000091663791 180221377 /nfs/dbraw/zinc/22/13/77/180221377.db2.gz UPOOFDVOIYTLOG-KGLIPLIRSA-N 1 0 285.384 0.390 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cscn1 ZINC000091769461 180249225 /nfs/dbraw/zinc/24/92/25/180249225.db2.gz WSLANDKSLBTWKM-SCZZXKLOSA-N 1 0 254.359 0.181 50 0 CCAARO CS(=O)(=O)CC[NH2+]Cc1cc(=O)c2cc(F)ccc2[nH]1 ZINC000091768786 180249429 /nfs/dbraw/zinc/24/94/29/180249429.db2.gz PFKGVLWFDYINES-UHFFFAOYSA-N 1 0 298.339 0.801 50 0 CCAARO Cc1c[nH]c(C[NH+]2CCC3(CC2)[C@H](O)C[C@@H]3O)c(C)c1=O ZINC000091896616 180282262 /nfs/dbraw/zinc/28/22/62/180282262.db2.gz XDXQNHRBMAFCHA-OKILXGFUSA-N 1 0 292.379 0.699 50 0 CCAARO C[NH+](C)C[C@@H]1CN(C(=O)Cc2cccs2)C[C@@H]1CO ZINC000091907624 180284241 /nfs/dbraw/zinc/28/42/41/180284241.db2.gz AEVIHFQHZLPELP-VXGBXAGGSA-N 1 0 282.409 0.919 50 0 CCAARO Cc1ccccc1OC1CN(C(=O)C[C@@H]2COCC[NH2+]2)C1 ZINC000092028616 180309703 /nfs/dbraw/zinc/30/97/03/180309703.db2.gz RJFIXDQNGUIJSE-CYBMUJFWSA-N 1 0 290.363 0.963 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(Cc2noc(C3CC3)n2)C[C@@H]1C ZINC000106868165 186144107 /nfs/dbraw/zinc/14/41/07/186144107.db2.gz MWVMUCNTFUOCKS-QWRGUYRKSA-N 1 0 280.372 0.834 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)CCn2ccccc2=O)C1 ZINC000151011781 350489254 /nfs/dbraw/zinc/48/92/54/350489254.db2.gz FCKVWOYNOZNSPZ-LBPRGKRZSA-N 1 0 263.341 0.449 50 0 CCAARO CC(=O)NCCNC(=O)[C@@H](C[NH+](C)C)c1ccccc1 ZINC000170614528 350848630 /nfs/dbraw/zinc/84/86/30/350848630.db2.gz MRDIRDMNRRURIT-AWEZNQCLSA-N 1 0 277.368 0.584 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)C2(C[NH3+])CCCC2)C1 ZINC000122986701 187063751 /nfs/dbraw/zinc/06/37/51/187063751.db2.gz HOZFYACFLVZMHL-GFCCVEGCSA-N 1 0 267.373 0.633 50 0 CCAARO CCC(=O)N1CCCN(C(=O)[C@H]([NH3+])C(C)(C)C)CC1 ZINC000123405301 187090238 /nfs/dbraw/zinc/09/02/38/187090238.db2.gz DFMWQAILGICBBK-LBPRGKRZSA-N 1 0 269.389 0.831 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1scnc1C1CC1 ZINC000195554000 351918261 /nfs/dbraw/zinc/91/82/61/351918261.db2.gz ADKAAXLNCUDIDD-BDAKNGLRSA-N 1 0 267.354 0.737 50 0 CCAARO CCN(C(=O)CC1([NH3+])CCC1)[C@@H](C)CS(C)(=O)=O ZINC000195543487 351918443 /nfs/dbraw/zinc/91/84/43/351918443.db2.gz YRHKLRVIVRSYNS-JTQLQIEISA-N 1 0 276.402 0.540 50 0 CCAARO CCN1CN(C(=O)NC[C@@H]2CCC[N@@H+]2CC(C)C)CC1=O ZINC000195580088 351919887 /nfs/dbraw/zinc/91/98/87/351919887.db2.gz HXDFTIPMDXCTSA-ZDUSSCGKSA-N 1 0 296.415 0.938 50 0 CCAARO CC(C)C[N@@H+]1CCN(C(=O)c2cn[nH]c2)C[C@H]1CCO ZINC000215202220 351935005 /nfs/dbraw/zinc/93/50/05/351935005.db2.gz XCEQVUIFCKDIIK-CYBMUJFWSA-N 1 0 280.372 0.575 50 0 CCAARO CCCn1ncc(C[N@@H+]2CC[C@@](O)(CO)C2)c1C ZINC000215877065 351938782 /nfs/dbraw/zinc/93/87/82/351938782.db2.gz SYJDAJZEEKKNTJ-ZDUSSCGKSA-N 1 0 253.346 0.531 50 0 CCAARO Cc1n[nH]c(C)c1C[N@@H+]1CCC[C@](O)(CO)CC1 ZINC000216218107 351940141 /nfs/dbraw/zinc/94/01/41/351940141.db2.gz ICNONFFPPZAQHA-CYBMUJFWSA-N 1 0 253.346 0.736 50 0 CCAARO CCOCC[C@@H](O)CN1CC[NH+](C[C@H](O)CC)CC1 ZINC000225530063 352007895 /nfs/dbraw/zinc/00/78/95/352007895.db2.gz QGYFNUCDPODDMJ-ZIAGYGMSSA-N 1 0 274.405 0.162 50 0 CCAARO Cc1cc(=O)cc(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)o1 ZINC000220244505 351972763 /nfs/dbraw/zinc/97/27/63/351972763.db2.gz NCVRTIHVUZAEAS-STQMWFEESA-N 1 0 292.335 0.229 50 0 CCAARO Cc1cnccc1CNC(=O)CN1CC[C@H]([NH+](C)C)C1 ZINC000220365385 351972866 /nfs/dbraw/zinc/97/28/66/351972866.db2.gz HJWIXOZQJDMMQM-AWEZNQCLSA-N 1 0 276.384 0.642 50 0 CCAARO Cc1ncn(CC(=O)N2CC[N@@H+]3CCC[C@@H]3C2)c1C ZINC000221373840 351977684 /nfs/dbraw/zinc/97/76/84/351977684.db2.gz UQCFKPIKRCRAKW-CYBMUJFWSA-N 1 0 262.357 0.807 50 0 CCAARO OC[C@@H]1CCCN(c2cc(N3CCC[C@@H](O)C3)ncn2)C1 ZINC000222058222 351981047 /nfs/dbraw/zinc/98/10/47/351981047.db2.gz AIHCIJFXGPRHAW-CHWSQXEVSA-N 1 0 292.383 0.646 50 0 CCAARO Cc1n[nH]c(C)c1[C@H](N)C(=O)NCCCc1cnn(C)c1 ZINC000222497452 351982785 /nfs/dbraw/zinc/98/27/85/351982785.db2.gz BYDWXOSTKRUVET-ZDUSSCGKSA-N 1 0 290.371 0.509 50 0 CCAARO C[N@@H+]1CCC[C@@H](C(=O)NCc2ccc3[nH]c(=O)[nH]c3c2)C1 ZINC000223967779 351993332 /nfs/dbraw/zinc/99/33/32/351993332.db2.gz YOUVHECRDYPZEV-LLVKDONJSA-N 1 0 288.351 0.814 50 0 CCAARO C[C@@H](NC(=O)C[N@@H+](C[C@H](C)O)[C@H](C)CO)c1ccco1 ZINC000225405534 352003757 /nfs/dbraw/zinc/00/37/57/352003757.db2.gz FDUULUGABCXUBQ-GRYCIOLGSA-N 1 0 284.356 0.520 50 0 CCAARO C[C@H](CNC(=O)[C@@H]1CCC(=O)N1C)C[NH+]1CCCC1 ZINC000225392500 352003811 /nfs/dbraw/zinc/00/38/11/352003811.db2.gz HABWSRIJJNSEDF-NEPJUHHUSA-N 1 0 267.373 0.455 50 0 CCAARO COC(=O)COc1cccc(CNC(=O)CC(C)(C)[NH3+])c1 ZINC000225472745 352006237 /nfs/dbraw/zinc/00/62/37/352006237.db2.gz IIBLEQLDVZDUEG-UHFFFAOYSA-N 1 0 294.351 0.982 50 0 CCAARO C[C@@H](C(=O)N1CCCC1)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000229557546 352092369 /nfs/dbraw/zinc/09/23/69/352092369.db2.gz HBWYVOVNJREMHS-STQMWFEESA-N 1 0 269.389 0.260 50 0 CCAARO CCOC[C@H](O)C[N@@H+]1CCC[C@@H](c2cc[nH]n2)C1 ZINC000229674972 352095279 /nfs/dbraw/zinc/09/52/79/352095279.db2.gz DZIBZSDWOXKWTI-VXGBXAGGSA-N 1 0 253.346 0.987 50 0 CCAARO CC(C)CN1CCO[C@@H](C[NH2+]Cc2cncn2C)C1 ZINC000236781097 352213528 /nfs/dbraw/zinc/21/35/28/352213528.db2.gz IJLLITIZNOPYGL-AWEZNQCLSA-N 1 0 266.389 0.867 50 0 CCAARO Cc1nccn1CCCC(=O)N1CC[NH2+][C@H](C)C1 ZINC000237409586 352264028 /nfs/dbraw/zinc/26/40/28/352264028.db2.gz NMLCGEXTTIRFLD-LLVKDONJSA-N 1 0 250.346 0.792 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N1CCCC[C@H]1C[NH3+] ZINC000237717514 352279561 /nfs/dbraw/zinc/27/95/61/352279561.db2.gz WVTSNHVISSFOAQ-LBPRGKRZSA-N 1 0 280.372 0.756 50 0 CCAARO Cc1nn2c(nc(C)cc2C)c1C(=O)N1CC[NH2+]CC1 ZINC000237711597 352280001 /nfs/dbraw/zinc/28/00/01/352280001.db2.gz MQTQSCKCKRFXRG-UHFFFAOYSA-N 1 0 273.340 0.700 50 0 CCAARO NC(=O)c1csc(C(=O)N2CCCC[C@H]2C[NH3+])c1 ZINC000237846572 352285580 /nfs/dbraw/zinc/28/55/80/352285580.db2.gz ODQRDFFAFILOLO-VIFPVBQESA-N 1 0 267.354 0.800 50 0 CCAARO Cn1cc(C(N)=O)cc1C(=O)N1CCCC[C@@H]1C[NH3+] ZINC000237874509 352287090 /nfs/dbraw/zinc/28/70/90/352287090.db2.gz YXERVURAMYBTGX-SNVBAGLBSA-N 1 0 264.329 0.077 50 0 CCAARO [NH3+]C[C@H]1CCCCN1C(=O)CCn1ccccc1=O ZINC000237944462 352291275 /nfs/dbraw/zinc/29/12/75/352291275.db2.gz BLAOMKRKETXVID-GFCCVEGCSA-N 1 0 263.341 0.578 50 0 CCAARO [NH3+]C[C@H]1CCCN1S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000238059555 352296592 /nfs/dbraw/zinc/29/65/92/352296592.db2.gz XEQSPPBABPVBBR-SECBINFHSA-N 1 0 284.337 0.527 50 0 CCAARO Cc1cc(N(C)C)nc(N2CC[N@@H+](C[C@H](C)O)[C@H](C)C2)n1 ZINC000241644289 352305563 /nfs/dbraw/zinc/30/55/63/352305563.db2.gz PPSOJJOAYZYLJI-OLZOCXBDSA-N 1 0 293.415 0.742 50 0 CCAARO COc1ccc(Cl)cc1C(=O)NC[C@@]1(O)CC[NH2+]C1 ZINC000243914734 352308686 /nfs/dbraw/zinc/30/86/86/352308686.db2.gz BKDIDMJFSKLFRO-CYBMUJFWSA-N 1 0 284.743 0.803 50 0 CCAARO CNC(=O)c1noc(CN(C)[C@H](C)Cc2cnccn2)n1 ZINC000244673727 352310733 /nfs/dbraw/zinc/31/07/33/352310733.db2.gz HUMHESMJGKQUPK-SECBINFHSA-N 1 0 290.327 0.282 50 0 CCAARO CSCC(=O)N[C@H]([C@H]1C[C@@H](O)C1)C1CC[NH2+]CC1 ZINC000244691674 352310878 /nfs/dbraw/zinc/31/08/78/352310878.db2.gz JHBOJBPQYGYTEO-LOWVWBTDSA-N 1 0 272.414 0.605 50 0 CCAARO CSCc1noc(CN(C)C[C@@H]2COCCO2)n1 ZINC000244811464 352312655 /nfs/dbraw/zinc/31/26/55/352312655.db2.gz SDGUGHJBAQGVCY-SECBINFHSA-N 1 0 273.358 0.780 50 0 CCAARO CSCc1noc(CN2CCN(C)[C@@H](CCO)C2)n1 ZINC000244787823 352313342 /nfs/dbraw/zinc/31/33/42/352313342.db2.gz QEGGUBNJWKZQMF-JTQLQIEISA-N 1 0 286.401 0.431 50 0 CCAARO CCOCC[N@@H+]1CCN(Cc2cnn(C)c2)C[C@H]1C ZINC000247029730 352393554 /nfs/dbraw/zinc/39/35/54/352393554.db2.gz DCANEJPZBIAFRD-CYBMUJFWSA-N 1 0 266.389 0.963 50 0 CCAARO Cc1occc1C(=O)N1C[C@@H](CO)[C@H]([NH+](C)C)C1 ZINC000257177374 352548276 /nfs/dbraw/zinc/54/82/76/352548276.db2.gz BAPRMCDSBREHSO-CMPLNLGQSA-N 1 0 252.314 0.583 50 0 CCAARO c1cnc(N2CCOCC2)c(O[C@@H]2CC[NH2+]C2)n1 ZINC000257183882 352549820 /nfs/dbraw/zinc/54/98/20/352549820.db2.gz SOPCQEHHKFRLTQ-SNVBAGLBSA-N 1 0 250.302 0.054 50 0 CCAARO CCS(=O)(=O)N1C[C@@H](COC)C2(C1)CC[NH2+]CC2 ZINC000257184600 352549951 /nfs/dbraw/zinc/54/99/51/352549951.db2.gz UYQZXALYWOWVKW-NSHDSACASA-N 1 0 276.402 0.284 50 0 CCAARO COC(=O)c1cc(C[NH3+])cc(NC(=O)c2cnccn2)c1 ZINC000299785533 354051294 /nfs/dbraw/zinc/05/12/94/354051294.db2.gz UIXNOFNCAZWRSZ-UHFFFAOYSA-N 1 0 286.291 0.974 50 0 CCAARO Cc1ncc2c(c1CNS(C)(=O)=O)CC[NH2+]C2 ZINC000299790792 354052876 /nfs/dbraw/zinc/05/28/76/354052876.db2.gz CBTOBGDNOIBVQK-UHFFFAOYSA-N 1 0 255.343 0.085 50 0 CCAARO CCOc1cccc(OCC[N@@H+]2CC[C@@](O)(CO)C2)c1 ZINC000299792153 354053353 /nfs/dbraw/zinc/05/33/53/354053353.db2.gz DRQGRNGCRRASHE-HNNXBMFYSA-N 1 0 281.352 0.893 50 0 CCAARO CC[NH+](CC)CCN1CCN(C(=O)c2cncnc2)CC1 ZINC000299802351 354054274 /nfs/dbraw/zinc/05/42/74/354054274.db2.gz KWRPVTFLQXUGNH-UHFFFAOYSA-N 1 0 291.399 0.576 50 0 CCAARO CC1(C(N)=O)C[NH+](CCC(=O)Nc2cccc(F)c2)C1 ZINC000573961094 334980554 /nfs/dbraw/zinc/98/05/54/334980554.db2.gz MRSIHWLGTSRKBO-UHFFFAOYSA-N 1 0 279.315 0.962 50 0 CCAARO Cc1cc(F)ccc1C(=O)N1C[C@H](O)[C@@H]([NH+](C)C)C1 ZINC000560634613 291109856 /nfs/dbraw/zinc/10/98/56/291109856.db2.gz JENMDTGESZFVQN-STQMWFEESA-N 1 0 266.316 0.881 50 0 CCAARO CCOCC(C)(C)NC(=O)[C@H]1CC(=O)N(CC[NH+](C)C)C1 ZINC000355089871 356573668 /nfs/dbraw/zinc/57/36/68/356573668.db2.gz FXCNWOMAPCFXEH-LBPRGKRZSA-N 1 0 299.415 0.328 50 0 CCAARO O=S(=O)(N1CCCCC1)N1CCC[C@@]2(CC[NH2+]C2)C1 ZINC000367887447 357289533 /nfs/dbraw/zinc/28/95/33/357289533.db2.gz SGQMVKARXPTVNO-ZDUSSCGKSA-N 1 0 287.429 0.793 50 0 CCAARO C[NH+](C)CC1(O)CCN(C(=O)[C@@]2(C)CCCCO2)CC1 ZINC000584891351 359231503 /nfs/dbraw/zinc/23/15/03/359231503.db2.gz MZPXXOKYMRRMFD-CQSZACIVSA-N 1 0 284.400 0.861 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)NCc2nc(C(F)(F)F)n[nH]2)C1 ZINC000584892128 359231767 /nfs/dbraw/zinc/23/17/67/359231767.db2.gz LLZZNFRYXGZZES-NTSWFWBYSA-N 1 0 277.250 0.567 50 0 CCAARO COCCc1noc(CNC(=O)N(C)[C@H]2CC[N@H+](C)C2)n1 ZINC000584892503 359233172 /nfs/dbraw/zinc/23/31/72/359233172.db2.gz QEHYDAJYIADYFG-JTQLQIEISA-N 1 0 297.359 0.104 50 0 CCAARO CC(C)C1=NO[C@@H](C(=O)N2CCC([N@H+](C)CCO)CC2)C1 ZINC000584899046 359239604 /nfs/dbraw/zinc/23/96/04/359239604.db2.gz ACPVXXHOVKRDBL-CQSZACIVSA-N 1 0 297.399 0.702 50 0 CCAARO C[C@]1(C(=O)N2CCC3(COC(=O)O3)CC2)CCC[NH2+]C1 ZINC000584902929 359242716 /nfs/dbraw/zinc/24/27/16/359242716.db2.gz WQERLMFTXMUUJB-ZDUSSCGKSA-N 1 0 282.340 0.904 50 0 CCAARO CCCS(=O)(=O)NC[C@@H](C)[NH2+]Cc1cnn(C)c1C ZINC000584903944 359243885 /nfs/dbraw/zinc/24/38/85/359243885.db2.gz QFIUUDYUIANLAO-SNVBAGLBSA-N 1 0 288.417 0.536 50 0 CCAARO Cc1n[nH]nc1C(=O)N1CCN(c2cc[nH+]cc2C)CC1 ZINC000584884510 359223816 /nfs/dbraw/zinc/22/38/16/359223816.db2.gz SYIDVVHEZLWFOX-UHFFFAOYSA-N 1 0 286.339 0.779 50 0 CCAARO C[C@@]1(C(=O)NCc2nc(C(F)(F)F)n[nH]2)CCC[NH2+]C1 ZINC000584884610 359223884 /nfs/dbraw/zinc/22/38/84/359223884.db2.gz YNLVVBLWAKNPCL-SNVBAGLBSA-N 1 0 291.277 0.829 50 0 CCAARO [NH3+]C[C@@H]1CCCCN1C(=O)c1ccn2cnnc2c1 ZINC000097088358 283458606 /nfs/dbraw/zinc/45/86/06/283458606.db2.gz NFPRYFNCIHMYCG-NSHDSACASA-N 1 0 259.313 0.683 50 0 CCAARO COCc1cccc(S(=O)(=O)N2CC[C@H]([NH3+])C2)c1 ZINC000178902558 189153619 /nfs/dbraw/zinc/15/36/19/189153619.db2.gz TUBZFDQCMSLPIH-NSHDSACASA-N 1 0 270.354 0.555 50 0 CCAARO COc1ccc(C2(C(=O)N[C@@H]3CC[NH2+]C[C@H]3O)CC2)cc1 ZINC000220354262 189722425 /nfs/dbraw/zinc/72/24/25/189722425.db2.gz XBCNHUGQOJSNLC-ZIAGYGMSSA-N 1 0 290.363 0.566 50 0 CCAARO O=C([C@H]1CCCO1)N1CCC2(CC1)[NH2+]CCc1nc[nH]c12 ZINC000065432808 296111181 /nfs/dbraw/zinc/11/11/81/296111181.db2.gz LIFCOAZNYFMNIL-GFCCVEGCSA-N 1 0 290.367 0.552 50 0 CCAARO CNC(=O)[C@@H]([NH2+]C1CCN([C@@H]2CCOC2)CC1)C(C)C ZINC000656255895 412774538 /nfs/dbraw/zinc/77/45/38/412774538.db2.gz RITFGKZOECUDRR-KGLIPLIRSA-N 1 0 283.416 0.600 50 0 CCAARO O=C(N[C@H]1CC[N@@H+](C2CC2)C1)c1cnc2ccccn2c1=O ZINC000057554009 284194575 /nfs/dbraw/zinc/19/45/75/284194575.db2.gz MPCODIIXPRFLOI-NSHDSACASA-N 1 0 298.346 0.661 50 0 CCAARO CC1(C)CC(N2CN=C(N)N(C#N)C2)CC(C)(C)[NH2+]1 ZINC000000027629 388752502 /nfs/dbraw/zinc/75/25/02/388752502.db2.gz IBFSDNKARCJMQF-UHFFFAOYSA-N 1 0 264.377 0.834 50 0 CCAARO [NH3+]C1CCN(C(=O)[C@@H]2COc3ccccc3O2)CC1 ZINC000019512674 388793911 /nfs/dbraw/zinc/79/39/11/388793911.db2.gz NTJRIKIDGGEIGE-ZDUSSCGKSA-N 1 0 262.309 0.776 50 0 CCAARO COC(=O)[C@@H](CN1CC[NH+](C)CC1)[C@@H](O)c1ccncc1 ZINC000022924167 388798533 /nfs/dbraw/zinc/79/85/33/388798533.db2.gz PMPOLYPXINZKOK-KBPBESRZSA-N 1 0 293.367 0.152 50 0 CCAARO CC[NH+]1CCN(C[C@@H](O)COC2CCCC2)CC1 ZINC000022917962 388798820 /nfs/dbraw/zinc/79/88/20/388798820.db2.gz KKXMVFDQPHMAIG-CYBMUJFWSA-N 1 0 256.390 0.944 50 0 CCAARO C[NH+]1CCN(c2ccc(Nc3cnnc(=O)[nH]3)cc2)CC1 ZINC000005183674 388762494 /nfs/dbraw/zinc/76/24/94/388762494.db2.gz ZRSYSGCRSZHBMW-UHFFFAOYSA-N 1 0 286.339 0.660 50 0 CCAARO C[NH+](C)CC(=O)N[C@H]1CC(=O)N(CCc2ccccc2)C1 ZINC000012587170 388785846 /nfs/dbraw/zinc/78/58/46/388785846.db2.gz JDVKIPDUZJFEFQ-AWEZNQCLSA-N 1 0 289.379 0.508 50 0 CCAARO CC(C)[C@@H]([NH3+])C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000016042769 388788832 /nfs/dbraw/zinc/78/88/32/388788832.db2.gz WQAGSWMDHCGAIU-TYNCELHUSA-N 1 0 289.379 0.777 50 0 CCAARO NC(=O)[C@@H](c1ccccc1)[NH+]1CCC(C(N)=O)CC1 ZINC000026160567 388819844 /nfs/dbraw/zinc/81/98/44/388819844.db2.gz BZLLJYAVORZQBE-GFCCVEGCSA-N 1 0 261.325 0.410 50 0 CCAARO O=C(NCCc1c[nH]c2ccccc12)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040852563 388857351 /nfs/dbraw/zinc/85/73/51/388857351.db2.gz DMNKNYOHMMJVFR-FZMZJTMJSA-N 1 0 273.336 0.549 50 0 CCAARO CN1CC[C@@H](C(=O)NC2CC[NH+](C3CC3)CC2)CC1=O ZINC000044367146 388871464 /nfs/dbraw/zinc/87/14/64/388871464.db2.gz PRQUJZJUUMGNPV-LLVKDONJSA-N 1 0 279.384 0.598 50 0 CCAARO COC(=O)[C@H]1C[C@H]([NH3+])CCN1C(=O)OC(C)(C)C ZINC000039941363 388850892 /nfs/dbraw/zinc/85/08/92/388850892.db2.gz PVCVXOYIRODFJD-RKDXNWHRSA-N 1 0 258.318 0.886 50 0 CCAARO O=C(C[N@@H+]1CCC[C@@H](C(=O)NCC2CC2)C1)NCC1CC1 ZINC000047978840 388884698 /nfs/dbraw/zinc/88/46/98/388884698.db2.gz BRPPDMMDXUFDMP-CQSZACIVSA-N 1 0 293.411 0.751 50 0 CCAARO C[C@@H](CNC(=O)c1ccccc1SCC(N)=O)[NH+](C)C ZINC000046272823 388876122 /nfs/dbraw/zinc/87/61/22/388876122.db2.gz HPNZKWLQBDJYJN-JTQLQIEISA-N 1 0 295.408 0.944 50 0 CCAARO O=C(NCCc1nc2ccccc2[nH]1)[C@H]1C[NH2+]CCO1 ZINC000188038531 388909971 /nfs/dbraw/zinc/90/99/71/388909971.db2.gz MJMSJUYWLZEUIX-GFCCVEGCSA-N 1 0 274.324 0.210 50 0 CCAARO COCC[NH+]1CCC(NC(=O)c2cnccn2)CC1 ZINC000049138613 388917650 /nfs/dbraw/zinc/91/76/50/388917650.db2.gz ARCUTNRJNMABKN-UHFFFAOYSA-N 1 0 264.329 0.317 50 0 CCAARO O[C@]1(CNCc2cnn3ccccc23)CCC[NH2+]C1 ZINC000072419988 388962455 /nfs/dbraw/zinc/96/24/55/388962455.db2.gz FABNGBZXRSQSGY-CQSZACIVSA-N 1 0 260.341 0.538 50 0 CCAARO COCC1(CNc2nc(N)nc3c2CC[NH2+]CC3)CC1 ZINC000072462738 388964246 /nfs/dbraw/zinc/96/42/46/388964246.db2.gz AKAXOACCLOWXBA-UHFFFAOYSA-N 1 0 277.372 0.586 50 0 CCAARO [NH3+]Cc1ccccc1-c1nc2c([nH]1)[C@@H](C(=O)[O-])[NH2+]CC2 ZINC000077298688 388988429 /nfs/dbraw/zinc/98/84/29/388988429.db2.gz VAROLTUSJHUZCM-LBPRGKRZSA-N 1 0 272.308 0.807 50 0 CCAARO CS(=O)(=O)NC[C@H]1C[N@H+](Cc2ccccc2)CCCO1 ZINC000192237205 389029805 /nfs/dbraw/zinc/02/98/05/389029805.db2.gz SVWOSQBAFGVUNX-AWEZNQCLSA-N 1 0 298.408 0.827 50 0 CCAARO CN1CC[C@@H]([N@H+](C)C[C@@H](O)COCc2ccccc2)C1=O ZINC000096415715 389060194 /nfs/dbraw/zinc/06/01/94/389060194.db2.gz NWBUGNIKKVCQGA-HUUCEWRRSA-N 1 0 292.379 0.727 50 0 CCAARO C[C@H]1CN(C(=O)Nc2ccn(CC[NH+](C)C)n2)CCO1 ZINC000096435348 389061681 /nfs/dbraw/zinc/06/16/81/389061681.db2.gz XDERMWJLOQUYFJ-NSHDSACASA-N 1 0 281.360 0.697 50 0 CCAARO C[C@H]([NH2+]CCn1cccn1)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000106787677 389094311 /nfs/dbraw/zinc/09/43/11/389094311.db2.gz VRHUFJMNCMSNIG-XQQFMLRXSA-N 1 0 280.372 0.497 50 0 CCAARO COCCn1cncc1CN1CC2(CC[NH2+]CC2)OC1=O ZINC000095497062 389042367 /nfs/dbraw/zinc/04/23/67/389042367.db2.gz WLIMSOKOKQMFQZ-UHFFFAOYSA-N 1 0 294.355 0.604 50 0 CCAARO CCC[C@]1(CO)CCC[N@@H+]1CCC(=O)N1CCN(C)CC1 ZINC000225772883 389146384 /nfs/dbraw/zinc/14/63/84/389146384.db2.gz RJGHRMDIRBNCEQ-MRXNPFEDSA-N 1 0 297.443 0.778 50 0 CCAARO COC[C@H](O)C[N@@H+]1CCC[C@H](Cc2nccn2C)C1 ZINC000129512342 389189159 /nfs/dbraw/zinc/18/91/59/389189159.db2.gz CGDSHTZYWIGCMX-CHWSQXEVSA-N 1 0 267.373 0.682 50 0 CCAARO C[C@H]1CN(C(=O)C[NH2+]C2CC2)CCN1CC(F)(F)F ZINC000237598317 389191861 /nfs/dbraw/zinc/19/18/61/389191861.db2.gz SXXHSZGQIQASJQ-VIFPVBQESA-N 1 0 279.306 0.833 50 0 CCAARO CN1CCN(C(=O)CCC(F)(F)F)[C@H](C[NH3+])C1 ZINC000122650699 389153364 /nfs/dbraw/zinc/15/33/64/389153364.db2.gz PPZZSFGTGYJKLO-MRVPVSSYSA-N 1 0 253.268 0.430 50 0 CCAARO C[C@@H]1C[N@H+](Cc2cc(=O)n3ccccc3n2)C[C@H]1O ZINC000252477579 389264713 /nfs/dbraw/zinc/26/47/13/389264713.db2.gz QXMZIUGDCFQYFD-ZYHUDNBSSA-N 1 0 259.309 0.507 50 0 CCAARO O=C(Cn1ccc([C@@H]2CCC[NH2+]C2)n1)N1CCOCC1 ZINC000426498342 389670074 /nfs/dbraw/zinc/67/00/74/389670074.db2.gz ACWHQWIXKIMDCX-GFCCVEGCSA-N 1 0 278.356 0.209 50 0 CCAARO O=C(NC[C@@H]1CC[N@@H+](C2CCCC2)C1)c1cncc(=O)[nH]1 ZINC000426534570 389672007 /nfs/dbraw/zinc/67/20/07/389672007.db2.gz XYFVFRXFVUFWIA-NSHDSACASA-N 1 0 290.367 0.764 50 0 CCAARO CN(CCCO)C(=O)Cn1nccc1[C@@H]1CCC[NH2+]C1 ZINC000426684574 389676617 /nfs/dbraw/zinc/67/66/17/389676617.db2.gz WHKCHXWOPPSXEO-GFCCVEGCSA-N 1 0 280.372 0.191 50 0 CCAARO COC[C@H](C)NC(=O)NC[C@H]1CC[N@@H+](C2CC2)C1 ZINC000071798659 285350648 /nfs/dbraw/zinc/35/06/48/285350648.db2.gz NMROJNLAWKOSAF-WDEREUQCSA-N 1 0 255.362 0.805 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CC[NH2+]C[C@@H]1C ZINC000094345754 184786113 /nfs/dbraw/zinc/78/61/13/184786113.db2.gz ODWMNZLKADUHRD-XVKPBYJWSA-N 1 0 272.374 0.303 50 0 CCAARO Cc1cccc(C)c1OC1CN(C(=O)C[C@H](O)C[NH3+])C1 ZINC000095390977 184963707 /nfs/dbraw/zinc/96/37/07/184963707.db2.gz JTQPRPMXWYGHOD-LBPRGKRZSA-N 1 0 278.352 0.603 50 0 CCAARO CCO[C@H]1C[C@H](O)C12CC[NH+](CC(=O)N1CCCC1)CC2 ZINC000095401044 184966765 /nfs/dbraw/zinc/96/67/65/184966765.db2.gz XTUFVNGNBUDOPI-KBPBESRZSA-N 1 0 296.411 0.861 50 0 CCAARO C[C@H]([C@H](C)[NH2+]C[C@@H](O)CN1CCOCC1)n1cccn1 ZINC000229570603 299608577 /nfs/dbraw/zinc/60/85/77/299608577.db2.gz OSTHRZGDJWBYHV-BFHYXJOUSA-N 1 0 282.388 0.115 50 0 CCAARO COCCC1([NH+](C)C)CCN(S(C)(=O)=O)CC1 ZINC000575545831 390841717 /nfs/dbraw/zinc/84/17/17/390841717.db2.gz NCTAMARWQLCZRQ-UHFFFAOYSA-N 1 0 264.391 0.379 50 0 CCAARO O=C(NC[C@@H](O)c1ccccc1F)C1CC[NH2+]CC1 ZINC000269076434 132108293 /nfs/dbraw/zinc/10/82/93/132108293.db2.gz CHOKYFNHADRBAE-CYBMUJFWSA-N 1 0 266.316 0.975 50 0 CCAARO [NH3+]CCC(=O)N1CCN(c2cc(F)ccc2F)CC1 ZINC000082574797 134503058 /nfs/dbraw/zinc/50/30/58/134503058.db2.gz FXVZSOPSCIUSIH-UHFFFAOYSA-N 1 0 269.295 0.962 50 0 CCAARO [NH3+]C[C@H]1CN(c2ccc(N3CCOCC3=O)cc2)C(=O)O1 ZINC000034874836 134785377 /nfs/dbraw/zinc/78/53/77/134785377.db2.gz DEXXSYVEWAYIGZ-LBPRGKRZSA-N 1 0 291.307 0.334 50 0 in-vitro CCAARO Cc1cccc(N2CCN(C(=O)[C@@H]3C[C@@H](O)C[NH2+]3)CC2)c1 ZINC000020434236 397374700 /nfs/dbraw/zinc/37/47/00/397374700.db2.gz SDYGQTVPRHDREO-CABCVRRESA-N 1 0 289.379 0.366 50 0 CCAARO COC(=O)C[C@H](C)C(=O)N1CC[C@H]([NH+]2CC=CC2)C1 ZINC000101626831 397403887 /nfs/dbraw/zinc/40/38/87/397403887.db2.gz XVYGWNXRARVFJN-RYUDHWBXSA-N 1 0 266.341 0.658 50 0 CCAARO CN(C)S(=O)(=O)c1ccc(C(=O)NCC[NH+](C)C)cc1 ZINC000004834083 170026425 /nfs/dbraw/zinc/02/64/25/170026425.db2.gz FOZDNYNZUJDCRH-UHFFFAOYSA-N 1 0 299.396 0.228 50 0 CCAARO CC(=O)CCc1ccc(OC[C@@H](O)C[N@H+](C)CCO)cc1 ZINC000005978696 170165475 /nfs/dbraw/zinc/16/54/75/170165475.db2.gz KNAZPOFVDQIYCZ-HNNXBMFYSA-N 1 0 295.379 0.872 50 0 CCAARO NC(=O)C1CC[NH+](CC(=O)NCCc2ccccc2)CC1 ZINC000006222993 170183678 /nfs/dbraw/zinc/18/36/78/170183678.db2.gz NCGKALDZUIHPDM-UHFFFAOYSA-N 1 0 289.379 0.543 50 0 CCAARO COc1ccc(C[NH2+][C@H]2CCS(=O)(=O)C2)cc1OC ZINC000006645488 170222050 /nfs/dbraw/zinc/22/20/50/170222050.db2.gz CWOMZYRDKOKIHC-NSHDSACASA-N 1 0 285.365 0.981 50 0 CCAARO COc1ccc(NC(=O)C(=O)NCC[NH+](C)C)c(OC)c1 ZINC000009909995 170389579 /nfs/dbraw/zinc/38/95/79/170389579.db2.gz QVXHBGGCFZYBQH-UHFFFAOYSA-N 1 0 295.339 0.320 50 0 CCAARO NC(=O)c1ccc(N2CCN(c3cc[nH+]cc3)CC2)nc1 ZINC000044892164 411632006 /nfs/dbraw/zinc/63/20/06/411632006.db2.gz UWCHHDRHYKUUCR-UHFFFAOYSA-N 1 0 283.335 0.902 50 0 CCAARO COc1cccc([C@@H](CN2C(=O)COCC2=O)[NH+](C)C)c1 ZINC000044977797 411634674 /nfs/dbraw/zinc/63/46/74/411634674.db2.gz UDFNFHGRLLHURW-CYBMUJFWSA-N 1 0 292.335 0.683 50 0 CCAARO Cn1ccc(C[N@@H+]2CCC[C@@H]2C(=O)NC2CC2)cc1=O ZINC000048921807 411667054 /nfs/dbraw/zinc/66/70/54/411667054.db2.gz VXISQYQWQFHQMC-CYBMUJFWSA-N 1 0 275.352 0.628 50 0 CCAARO Nc1n[nH]c(CNC(=O)C2([NH+]3CCCC3)CCCC2)n1 ZINC000534640034 411828955 /nfs/dbraw/zinc/82/89/55/411828955.db2.gz RSEFCDUJOQWWOV-UHFFFAOYSA-N 1 0 278.360 0.412 50 0 CCAARO CN(C[C@H]1CCC[NH2+]C1)C(=O)c1cnc(N)s1 ZINC000534671726 411829365 /nfs/dbraw/zinc/82/93/65/411829365.db2.gz LRLMROQFEIUDDG-QMMMGPOBSA-N 1 0 254.359 0.797 50 0 CCAARO COc1cc(C[NH2+]CCN(C)C)ccc1OCC(N)=O ZINC000020215545 171078241 /nfs/dbraw/zinc/07/82/41/171078241.db2.gz LUTIOSLCMWDYGR-UHFFFAOYSA-N 1 0 281.356 0.211 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CCC[NH2+]C1 ZINC000020255680 171109166 /nfs/dbraw/zinc/10/91/66/171109166.db2.gz JMZUTXGTNPLHRG-VIFPVBQESA-N 1 0 258.347 0.057 50 0 CCAARO NC(=O)[C@H](c1ccc(Cl)cc1)N1CC[NH2+]CC1 ZINC000020268591 171125091 /nfs/dbraw/zinc/12/50/91/171125091.db2.gz UHVJDQMURFCSEY-NSHDSACASA-N 1 0 253.733 0.772 50 0 CCAARO Cc1ccccc1C(=O)NCCN1CC[NH+](C)CC1 ZINC000020819460 171273781 /nfs/dbraw/zinc/27/37/81/171273781.db2.gz VQSPYVIPIAFYAS-UHFFFAOYSA-N 1 0 261.369 0.972 50 0 CCAARO C[C@@H]1C[C@@H](C)CN(C(=O)C[NH+]2CCC(C(N)=O)CC2)C1 ZINC000020940537 171281690 /nfs/dbraw/zinc/28/16/90/171281690.db2.gz LABRENKXNOXAQI-VXGBXAGGSA-N 1 0 281.400 0.688 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)c2ccc[nH]c2=O)C1 ZINC000022693675 171396104 /nfs/dbraw/zinc/39/61/04/171396104.db2.gz LLBJJAXBYJQCEW-LBPRGKRZSA-N 1 0 293.367 0.462 50 0 CCAARO Cc1ccc(-c2n[nH]cc2C[NH2+]CCNS(C)(=O)=O)o1 ZINC000037241675 173057945 /nfs/dbraw/zinc/05/79/45/173057945.db2.gz KPGJWOILOGQRQX-UHFFFAOYSA-N 1 0 298.368 0.617 50 0 CCAARO C[C@H]1C[C@H](C)C[NH+](CCNC(=O)c2ccc(=O)[nH]n2)C1 ZINC000040107570 174191962 /nfs/dbraw/zinc/19/19/62/174191962.db2.gz LXKFIXYTCNFQDA-QWRGUYRKSA-N 1 0 278.356 0.890 50 0 CCAARO O=C(Cn1cccn1)N1CCC[N@H+](C[C@@H]2CCCO2)CC1 ZINC000044916244 175276387 /nfs/dbraw/zinc/27/63/87/175276387.db2.gz DWOUVWYACAEOEH-AWEZNQCLSA-N 1 0 292.383 0.596 50 0 CCAARO C[C@@H](C(=O)NC[C@H]1CC[N@@H+](C2CC2)C1)n1cncn1 ZINC000044934394 175281340 /nfs/dbraw/zinc/28/13/40/175281340.db2.gz QSPFTOJLCGSHKU-WDEREUQCSA-N 1 0 263.345 0.440 50 0 CCAARO Cc1ccc(F)cc1S(=O)(=O)N1CC[C@H]([NH3+])C1 ZINC000050241805 175512105 /nfs/dbraw/zinc/51/21/05/175512105.db2.gz BFVROMVOJVWRSN-JTQLQIEISA-N 1 0 258.318 0.856 50 0 CCAARO CNC(=O)CCN(C)c1cc(C2CC[NH2+]CC2)nc(C)n1 ZINC000067675598 175782774 /nfs/dbraw/zinc/78/27/74/175782774.db2.gz HYYKPJVFNOBWLC-UHFFFAOYSA-N 1 0 291.399 0.824 50 0 CCAARO Cn1ccn2ncc(C(=O)N3CC[C@]4(C3)CCC[NH2+]C4)c12 ZINC000067743119 175788729 /nfs/dbraw/zinc/78/87/29/175788729.db2.gz PEKANCZZYAOOFB-OAHLLOKOSA-N 1 0 287.367 0.889 50 0 CCAARO CCc1ccc(CN2C[C@H]([NH3+])C[C@H]2C(=O)NC)nc1 ZINC000067756481 175789220 /nfs/dbraw/zinc/78/92/20/175789220.db2.gz PGNJLLBANYNSOV-YPMHNXCESA-N 1 0 262.357 0.292 50 0 CCAARO COCCN1CCC[C@](O)(C[NH2+]Cc2cccnc2)C1=O ZINC000067946483 175802860 /nfs/dbraw/zinc/80/28/60/175802860.db2.gz BBLFLUCADXKASQ-HNNXBMFYSA-N 1 0 293.367 0.171 50 0 CCAARO C[NH2+]CC(=O)N1CCCC[C@H]1CCN1CCCC1=O ZINC000071730327 176256130 /nfs/dbraw/zinc/25/61/30/176256130.db2.gz ZGDWRIDTNSZAJP-LBPRGKRZSA-N 1 0 267.373 0.599 50 0 CCAARO CC(C)[C@@H](CNC(=O)c1cccn(C)c1=O)[NH+](C)C ZINC000071752217 176260089 /nfs/dbraw/zinc/26/00/89/176260089.db2.gz OIGUAULBELIOPS-GFCCVEGCSA-N 1 0 265.357 0.701 50 0 CCAARO CCCc1cc(CN(C)C(=O)[C@@H]2C[NH2+]CCO2)[nH]n1 ZINC000071755502 176260775 /nfs/dbraw/zinc/26/07/75/176260775.db2.gz PASDEPMUWIMGRX-LBPRGKRZSA-N 1 0 266.345 0.309 50 0 CCAARO Cc1cnn(C[C@H]2CCC[N@@H+]2CCN2C(=O)CNC2=O)c1 ZINC000071875886 176285762 /nfs/dbraw/zinc/28/57/62/176285762.db2.gz WURWBORDYMNHJW-GFCCVEGCSA-N 1 0 291.355 0.208 50 0 CCAARO COCC[N@@H+]1CC[C@H](NC(=O)Cc2ccccc2O)C1 ZINC000071886728 176290516 /nfs/dbraw/zinc/29/05/16/176290516.db2.gz FXEISJCQAKOCQB-ZDUSSCGKSA-N 1 0 278.352 0.772 50 0 CCAARO CC[C@@H](C)[N@H+](C)CCNS(=O)(=O)C1CCOCC1 ZINC000071889231 176291080 /nfs/dbraw/zinc/29/10/80/176291080.db2.gz PRHGOQFNQOQVMF-LLVKDONJSA-N 1 0 278.418 0.815 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N[C@@H]1CCc2nccn2C1 ZINC000072278697 176357347 /nfs/dbraw/zinc/35/73/47/176357347.db2.gz QEULKYZUXJIKIY-LLVKDONJSA-N 1 0 250.346 0.654 50 0 CCAARO CC[N@H+](CC(=O)N1C[C@@H](C)O[C@@H](C)C1)CC(C)(C)O ZINC000072305163 176366101 /nfs/dbraw/zinc/36/61/01/176366101.db2.gz QBUSQODOCJJTSI-TXEJJXNPSA-N 1 0 272.389 0.715 50 0 CCAARO Cc1nc2c(c(NC[C@H](O)C(F)(F)F)n1)CC[NH2+]CC2 ZINC000072453985 176405397 /nfs/dbraw/zinc/40/53/97/176405397.db2.gz CJZMJKUHZUDRNF-JTQLQIEISA-N 1 0 290.289 0.808 50 0 CCAARO CC(C)C[C@@](C)([NH2+]CC(=O)N(C)C1CC1)C(N)=O ZINC000077317611 177251484 /nfs/dbraw/zinc/25/14/84/177251484.db2.gz FXDGWMMGXPUOKO-CYBMUJFWSA-N 1 0 255.362 0.487 50 0 CCAARO CCc1nc(C)sc1C(=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077407010 177263911 /nfs/dbraw/zinc/26/39/11/177263911.db2.gz WQPCXBUFGQKNAR-NXEZZACHSA-N 1 0 269.370 0.467 50 0 CCAARO CC(=O)c1cccc(C(=O)N[C@@H]2CC[NH2+]C[C@H]2O)c1 ZINC000077424898 177265917 /nfs/dbraw/zinc/26/59/17/177265917.db2.gz YLOVQJCINWPGTF-CHWSQXEVSA-N 1 0 262.309 0.342 50 0 CCAARO O[C@]1(C[NH+]2CCCC2)COCCN(Cc2cscn2)C1 ZINC000077458220 177271059 /nfs/dbraw/zinc/27/10/59/177271059.db2.gz BZTQEVJGRBQHTH-AWEZNQCLSA-N 1 0 297.424 0.802 50 0 CCAARO COCCNC(=O)N1CCC(C[NH3+])(C(F)(F)F)CC1 ZINC000725264689 545884513 /nfs/dbraw/zinc/88/45/13/545884513.db2.gz JFQZHCPYGXKOHG-UHFFFAOYSA-N 1 0 283.294 0.946 50 0 CCAARO C[NH+](C)CCN1C(=O)CC[C@]1(C)C(=O)NC1CCCC1 ZINC000021775940 544418497 /nfs/dbraw/zinc/41/84/97/544418497.db2.gz BLRQPVMVDUOAAT-OAHLLOKOSA-N 1 0 281.400 0.988 50 0 CCAARO Nc1ccc(C(=O)N2CCC[C@@]3(CC[NH2+]C3)C2)cn1 ZINC000067642565 544447416 /nfs/dbraw/zinc/44/74/16/544447416.db2.gz TUJULCFDXRVEHP-AWEZNQCLSA-N 1 0 260.341 0.880 50 0 CCAARO O=C1[C@H](N2CC[NH2+]CC2)CCN1CCc1ccccc1 ZINC000082585158 544485963 /nfs/dbraw/zinc/48/59/63/544485963.db2.gz ZHZGGANZBZOZCQ-OAHLLOKOSA-N 1 0 273.380 0.735 50 0 CCAARO CCn1cnnc1CCNC(=O)[C@@H]([NH3+])C(C)(C)C ZINC000299776211 544978398 /nfs/dbraw/zinc/97/83/98/544978398.db2.gz MDOCTCDBHAZPHI-SNVBAGLBSA-N 1 0 253.350 0.330 50 0 CCAARO COc1cnc(C(F)(F)F)nc1N1CC[NH2+]CC1 ZINC000016698765 278072080 /nfs/dbraw/zinc/07/20/80/278072080.db2.gz PCNXIHPTXWRZJW-UHFFFAOYSA-N 1 0 262.235 0.914 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)[C@@H]1Cc2cccc(F)c2O1 ZINC000126386610 278452906 /nfs/dbraw/zinc/45/29/06/278452906.db2.gz ANYDEZQHWONQBL-CABZTGNLSA-N 1 0 264.300 0.950 50 0 CCAARO Cc1c(C(=O)N2CCC[C@H](C)[C@H]2C[NH3+])cnn1C ZINC000070175972 278585492 /nfs/dbraw/zinc/58/54/92/278585492.db2.gz HHZQUXRIWGLYHS-JOYOIKCWSA-N 1 0 250.346 0.928 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CC[C@@](O)(C(F)(F)F)C1 ZINC000261547888 280085069 /nfs/dbraw/zinc/08/50/69/280085069.db2.gz IUZFQMBRZIYVDT-CBAPKCEASA-N 1 0 252.236 0.264 50 0 CCAARO C[C@H]1[C@@H]2CCC[N@@H+]2CCN1c1nc(N)nc2n[nH]cc21 ZINC000032577779 280107780 /nfs/dbraw/zinc/10/77/80/280107780.db2.gz PEYIWMUFKDYMMY-WPRPVWTQSA-N 1 0 273.344 0.608 50 0 CCAARO CC[C@@H]1CCCC[N@@H+]1CC(=O)NCCNC(C)=O ZINC000058283241 280248028 /nfs/dbraw/zinc/24/80/28/280248028.db2.gz VXTSVIOYTMRNHG-GFCCVEGCSA-N 1 0 255.362 0.503 50 0 CCAARO Cc1cc(N2CCCN(c3ncccn3)CC2)nc(N)[nH+]1 ZINC000069560657 280550141 /nfs/dbraw/zinc/55/01/41/280550141.db2.gz MBMQAFCVEPIAGN-UHFFFAOYSA-N 1 0 285.355 0.874 50 0 CCAARO CN1CCN(C(=O)[C@@H]2CC23CC[NH2+]CC3)C(C)(C)C1=O ZINC000094866119 290018576 /nfs/dbraw/zinc/01/85/76/290018576.db2.gz XFLDDVFWQGVLTE-NSHDSACASA-N 1 0 279.384 0.455 50 0 CCAARO C[C@@H]1CN(C[C@H]2CCC[N@@H+]2CC(=O)NC2CC2)C[C@@H](C)O1 ZINC000106865308 297026805 /nfs/dbraw/zinc/02/68/05/297026805.db2.gz UOPWRSSNPLZIBD-UMVBOHGHSA-N 1 0 295.427 0.839 50 0 CCAARO COC(=O)N1CCCC[C@H]1C(=O)N1CCC[NH2+]CC1 ZINC000534581615 328311874 /nfs/dbraw/zinc/31/18/74/328311874.db2.gz KFBYYYSRWPUOHP-NSHDSACASA-N 1 0 269.345 0.429 50 0 CCAARO O=C(c1cccc(-c2cn[nH]c2)c1)N1C[C@@H]2[NH2+]CCO[C@H]2C1 ZINC000534591824 328318359 /nfs/dbraw/zinc/31/83/59/328318359.db2.gz VMPPPUKNZIYATC-GJZGRUSLSA-N 1 0 298.346 0.890 50 0 CCAARO CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1ccc(N(C)C)nc1 ZINC000534646564 328329949 /nfs/dbraw/zinc/32/99/49/328329949.db2.gz FUFVDVCBJHFHQT-RYUDHWBXSA-N 1 0 278.356 0.206 50 0 CCAARO CN(CC(=O)NC[C@H]1CCCCO1)C1CC[NH2+]CC1 ZINC000534659588 328342222 /nfs/dbraw/zinc/34/22/22/328342222.db2.gz OMCJGVRXQTYDPA-CYBMUJFWSA-N 1 0 269.389 0.356 50 0 CCAARO Cc1[nH][nH]c(=O)c1CC(=O)NC1(C)CC[NH2+]CC1 ZINC000534673446 328348847 /nfs/dbraw/zinc/34/88/47/328348847.db2.gz JAWMRPJRKMCVFR-UHFFFAOYSA-N 1 0 252.318 0.225 50 0 CCAARO Cn1cc(NC(=O)CN2C[C@H]3CC[C@@H](C2)[C@H]3[NH3+])cn1 ZINC000534662004 328350112 /nfs/dbraw/zinc/35/01/12/328350112.db2.gz RJLVMFQJBXYLMR-IWIIMEHWSA-N 1 0 263.345 0.028 50 0 CCAARO CCn1nccc1S(=O)(=O)N1CC[C@@H]([NH3+])C[C@H]1C ZINC000534662684 328350441 /nfs/dbraw/zinc/35/04/41/328350441.db2.gz ZENYLMCPDSLQNR-NXEZZACHSA-N 1 0 272.374 0.403 50 0 CCAARO CC[NH+](CC)CCNC(=O)c1nnn(C(C)(C)C)n1 ZINC000585099557 545102523 /nfs/dbraw/zinc/10/25/23/545102523.db2.gz VWKGCESKOQKVID-UHFFFAOYSA-N 1 0 268.365 0.500 50 0 CCAARO Cc1cc(N2CCC[C@](O)(C[NH+](C)C)C2)nc(C)n1 ZINC000585092048 545102493 /nfs/dbraw/zinc/10/24/93/545102493.db2.gz CJCSIVMIIHQAQJ-AWEZNQCLSA-N 1 0 264.373 0.986 50 0 CCAARO Cn1ccc(C(=O)N[C@H]2C[C@H]([NH+](C)C)C2(C)C)cc1=O ZINC000585089414 545102700 /nfs/dbraw/zinc/10/27/00/545102700.db2.gz LLVXBWAYHOSTLJ-RYUDHWBXSA-N 1 0 277.368 0.844 50 0 CCAARO C[C@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1cccnc1 ZINC000240471669 524662995 /nfs/dbraw/zinc/66/29/95/524662995.db2.gz GDQUEWICGRBEGU-WCQYABFASA-N 1 0 283.397 0.841 50 0 CCAARO C[C@H]([NH3+])C(=O)N1CCC[C@H](Cc2nccn2C)C1 ZINC000157534450 524816347 /nfs/dbraw/zinc/81/63/47/524816347.db2.gz DWEJJUOJGUACOD-WDEREUQCSA-N 1 0 250.346 0.548 50 0 CCAARO C[C@H]1CCCN(C(=O)Cc2cnn(C)c2)[C@H]1C[NH3+] ZINC000156616890 526265424 /nfs/dbraw/zinc/26/54/24/526265424.db2.gz PHPBHIHDZKUSKR-JQWIXIFHSA-N 1 0 250.346 0.548 50 0 CCAARO CC[NH+](CC)CC(=O)N[C@@H]1CCCN(c2cnn(C)c2)C1 ZINC000098014561 528089250 /nfs/dbraw/zinc/08/92/50/528089250.db2.gz FBPIKHCWEMDIMU-CYBMUJFWSA-N 1 0 293.415 0.847 50 0 CCAARO COCCOC1CC[NH+]([C@@H]2CCNC(=O)CC2)CC1 ZINC000670447790 545235489 /nfs/dbraw/zinc/23/54/89/545235489.db2.gz BJXAYMYHIFQFAV-LBPRGKRZSA-N 1 0 270.373 0.783 50 0 CCAARO COc1ccc2ncn(C[C@@H]3CC[NH2+]C[C@H]3O)c(=O)c2c1 ZINC000670438872 545235180 /nfs/dbraw/zinc/23/51/80/545235180.db2.gz GVHCMQFHJHMKBR-IINYFYTJSA-N 1 0 289.335 0.376 50 0 CCAARO CC(C)OCC(=O)N1CC[C@H](N2CC[NH+](C)CC2)C1 ZINC000670451953 545236215 /nfs/dbraw/zinc/23/62/15/545236215.db2.gz PNYQYMOWNJOLNF-ZDUSSCGKSA-N 1 0 269.389 0.260 50 0 CCAARO CCNC(=O)[C@H]1CC[N@H+](CC(=O)N2CCCCCC2)C1 ZINC000670455960 545236389 /nfs/dbraw/zinc/23/63/89/545236389.db2.gz OYENNAJSURQWFO-ZDUSSCGKSA-N 1 0 281.400 0.847 50 0 CCAARO Cc1n[nH]c(C)c1CCNC(=O)CN(C)C1CC[NH2+]CC1 ZINC000670460795 545236564 /nfs/dbraw/zinc/23/65/64/545236564.db2.gz XUDVPNRCHUCNMV-UHFFFAOYSA-N 1 0 293.415 0.369 50 0 CCAARO CCNC(=O)[C@H]1CC[N@H+](CC(=O)NC2CCCCC2)C1 ZINC000670469111 545236948 /nfs/dbraw/zinc/23/69/48/545236948.db2.gz KSUSQDWVPAYBID-LBPRGKRZSA-N 1 0 281.400 0.893 50 0 CCAARO Cc1cc(=O)n(CC[NH+](C)CCc2cnn(C)c2)c(=O)[nH]1 ZINC000253536645 566831431 /nfs/dbraw/zinc/83/14/31/566831431.db2.gz JFGRQDQPKUKBHY-UHFFFAOYSA-N 1 0 291.355 0.165 50 0 CCAARO COc1ccc(-n2cnnc2)cc1NC(=O)[C@H]1CCC[NH2+]1 ZINC000952962222 617220720 /nfs/dbraw/zinc/22/07/20/617220720.db2.gz CBNKNGRLDQBSPV-LLVKDONJSA-N 1 0 287.323 0.966 50 0 CCAARO CC[NH+](CC)CCN1CCN(C(=O)c2ccnn2C)CC1 ZINC000952970689 614994257 /nfs/dbraw/zinc/99/42/57/614994257.db2.gz UBVHEXVVLLTEBO-UHFFFAOYSA-N 1 0 293.415 0.520 50 0 CCAARO CCOCC[NH+]1CCC(CNC(=O)c2cnccn2)CC1 ZINC000952983839 615252281 /nfs/dbraw/zinc/25/22/81/615252281.db2.gz WKKWMNWTUQRQIQ-UHFFFAOYSA-N 1 0 292.383 0.955 50 0 CCAARO C[NH2+]C1CC(C(=O)NCCN2CCOC(C)(C)C2)C1 ZINC000888096754 616935493 /nfs/dbraw/zinc/93/54/93/616935493.db2.gz PJGUEUIDQUTTAK-UHFFFAOYSA-N 1 0 269.389 0.211 50 0 CCAARO CNC(=O)[C@H]1CCCN1Cc1ccc(-n2ccnc2)nc1 ZINC000177268279 623373765 /nfs/dbraw/zinc/37/37/65/623373765.db2.gz HNBVRYBTLUUESP-CYBMUJFWSA-N 1 0 285.351 0.978 50 0 CCAARO CC(C)[N@@H+]1CC[C@H](CN(C)CCn2cc[nH]c2=O)C1 ZINC000252478840 630872118 /nfs/dbraw/zinc/87/21/18/630872118.db2.gz AVTLEBVBJZUWRE-CYBMUJFWSA-N 1 0 266.389 0.839 50 0 CCAARO [NH3+]C[C@H](O)CNC(=O)/C=C\c1c(F)cccc1F ZINC000888096572 631290506 /nfs/dbraw/zinc/29/05/06/631290506.db2.gz KKTHQWGVWUANEZ-LGYSABEFSA-N 1 0 256.252 0.414 50 0 CCAARO C[NH+](C)CCn1ccc(NC(=O)[C@H]2CCCOC2)n1 ZINC000170798220 637099748 /nfs/dbraw/zinc/09/97/48/637099748.db2.gz SKXRDSKYEANTQN-NSHDSACASA-N 1 0 266.345 0.810 50 0 CCAARO Oc1cccc(N2CCN(C[C@@H]3C[NH2+]CCO3)CC2)c1 ZINC000864096800 645173117 /nfs/dbraw/zinc/17/31/17/645173117.db2.gz IERKNZAISPFVTP-HNNXBMFYSA-N 1 0 277.368 0.503 50 0 CCAARO Cn1nccc1[C@@H]([NH3+])[C@@]1(O)CCN(C(=O)OC(C)(C)C)C1 ZINC000958527934 649810420 /nfs/dbraw/zinc/81/04/20/649810420.db2.gz IZNTVKINVWQQRN-BXUZGUMPSA-N 1 0 296.371 0.792 50 0 CCAARO O=c1cc([C@@H]2CCC[N@H+](CCn3cncn3)C2)nc[nH]1 ZINC000240662536 800665298 /nfs/dbraw/zinc/66/52/98/800665298.db2.gz PLYQFYPBRLNTEI-LLVKDONJSA-N 1 0 274.328 0.653 50 0 CCAARO C[C@@H](NC(=O)C(C)(C)[NH+]1CCCC1)c1nc(N)n[nH]1 ZINC000426525909 812842342 /nfs/dbraw/zinc/84/23/42/812842342.db2.gz KIUIWJHKVWNZGH-MRVPVSSYSA-N 1 0 266.349 0.269 50 0 CCAARO [NH3+]Cc1nnc(SC[C@H](O)CO)n1-c1ccc(F)cc1 ZINC000426551031 812844594 /nfs/dbraw/zinc/84/45/94/812844594.db2.gz FZDYJHSFSJSLJE-SNVBAGLBSA-N 1 0 298.343 0.310 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)/C=C\c1cccc(F)c1 ZINC000704269698 819367935 /nfs/dbraw/zinc/36/79/35/819367935.db2.gz DDGXAAJQGUMIFY-IBPBTGAJSA-N 1 0 264.300 0.942 50 0 CCAARO Cc1csc(CN2CCC[C@@H]([NH2+]CCO)C2)n1 ZINC000708554938 819789297 /nfs/dbraw/zinc/78/92/97/819789297.db2.gz KXILLTAHYFBOCV-LLVKDONJSA-N 1 0 255.387 0.998 50 0 CCAARO CC(C)[N@@H+]1CCO[C@@H](CC(=O)NCc2csc(N)n2)C1 ZINC000821758523 821469494 /nfs/dbraw/zinc/46/94/94/821469494.db2.gz GQOZQQOFFXBRKF-NSHDSACASA-N 1 0 298.412 0.841 50 0 CCAARO CC(C)[N@@H+]1CCC[C@H]1CNC(=O)c1cnc[nH]c1=O ZINC000821746048 821469621 /nfs/dbraw/zinc/46/96/21/821469621.db2.gz OZDIULFJDVXJRP-JTQLQIEISA-N 1 0 264.329 0.785 50 0 CCAARO CC[C@H](O)C[NH+]1CCC(CNC(=O)c2ccon2)CC1 ZINC000822603776 821491162 /nfs/dbraw/zinc/49/11/62/821491162.db2.gz ZIIZGWZYMINAFR-LBPRGKRZSA-N 1 0 281.356 0.887 50 0 CCAARO CN1CCCNC(=O)C12CC[NH+]([C@H]1CCOC1)CC2 ZINC000823778346 821537527 /nfs/dbraw/zinc/53/75/27/821537527.db2.gz GTMKRESCCFRYMU-LBPRGKRZSA-N 1 0 267.373 0.062 50 0 CCAARO Nc1nc(NCC2(C[NH+]3CCCC3)CC2)cc2nncn21 ZINC000827587241 821681929 /nfs/dbraw/zinc/68/19/29/821681929.db2.gz LUAGFSQLMADQPX-UHFFFAOYSA-N 1 0 287.371 0.994 50 0 CCAARO CC(C)[NH+]1CCC(CC(=O)N[C@@H]2CCN(C)C2=O)CC1 ZINC000828013318 821720244 /nfs/dbraw/zinc/72/02/44/821720244.db2.gz XVRJVYHYTXQPMA-CYBMUJFWSA-N 1 0 281.400 0.844 50 0 CCAARO CC(C)(C[NH+]1CCCC1)NC(=O)CN1CCC[C@@H](O)C1 ZINC000828627390 821791189 /nfs/dbraw/zinc/79/11/89/821791189.db2.gz LEPHKWQFPQTIPP-CYBMUJFWSA-N 1 0 283.416 0.434 50 0 CCAARO O=C(Cc1ccccn1)NCC[N@H+]1CCCC[C@H]1CO ZINC000828711013 821811212 /nfs/dbraw/zinc/81/12/12/821811212.db2.gz YCHLYNGPJUYLNW-AWEZNQCLSA-N 1 0 277.368 0.587 50 0 CCAARO Nc1ccnc(C(=O)NCCC[N@@H+]2CCCC[C@@H]2CO)c1 ZINC000828710751 821811360 /nfs/dbraw/zinc/81/13/60/821811360.db2.gz AEXNBCFDCKHUQB-CYBMUJFWSA-N 1 0 292.383 0.631 50 0 CCAARO C[N@@H+]1CCN(Cc2cc(C(F)(F)F)n[nH]2)C[C@H]1CCO ZINC000828747109 821822560 /nfs/dbraw/zinc/82/25/60/821822560.db2.gz DYAMQORQPUUFFB-SNVBAGLBSA-N 1 0 292.305 0.927 50 0 CCAARO Cc1c[nH+]c(C2CCC2)n1CCNS(=O)(=O)N(C)C ZINC000581813052 822279818 /nfs/dbraw/zinc/27/98/18/822279818.db2.gz PHPBOCJDWXMFDF-UHFFFAOYSA-N 1 0 286.401 0.855 50 0 CCAARO C[NH+]1C[C@]2(C)CN(C(=O)[C@]3(C)CCC(=O)NC3)C[C@@]2(C)C1 ZINC000585129146 839616029 /nfs/dbraw/zinc/61/60/29/839616029.db2.gz ZDMVHHABUOAHFH-BZUAXINKSA-N 1 0 293.411 0.703 50 0 CCAARO CCCCNC(=O)N1CC[NH+]([C@@H]2CCOC[C@@H]2OC)CC1 ZINC000952880223 841582748 /nfs/dbraw/zinc/58/27/48/841582748.db2.gz CBURBYHHBZLDAF-KGLIPLIRSA-N 1 0 299.415 0.918 50 0 CCAARO CN(C)C(=O)[C@@H]1CC[C@H](C[NH2+][C@@H]2CCSC2)O1 ZINC000096491775 230382844 /nfs/dbraw/zinc/38/28/44/230382844.db2.gz CRHODXHDSISPEB-MXWKQRLJSA-N 1 0 258.387 0.717 50 0 CCAARO CCNC(=O)N1CC[N@H+](C)[C@]2(C1)CCNC(=O)CC2 ZINC000092046327 349481264 /nfs/dbraw/zinc/48/12/64/349481264.db2.gz HXHZRDYTJWPPRJ-ZDUSSCGKSA-N 1 0 268.361 0.002 50 0 CCAARO CCC[N@@H+]1CC[C@H](CNc2cncc(C(N)=O)n2)C1 ZINC000092621907 349501115 /nfs/dbraw/zinc/50/11/15/349501115.db2.gz IZRWFMHNVCGEBG-SNVBAGLBSA-N 1 0 263.345 0.719 50 0 CCAARO O=C(NCc1cccc2cccnc21)[C@H]1C[C@H](O)C[NH2+]1 ZINC000127662179 187324545 /nfs/dbraw/zinc/32/45/45/187324545.db2.gz SOJJTSPJXJJTFX-QWHCGFSZSA-N 1 0 271.320 0.574 50 0 CCAARO [NH3+]C[C@]1(O)CCN(C(=O)OCc2ccccc2)C1 ZINC000095743344 185024649 /nfs/dbraw/zinc/02/46/49/185024649.db2.gz AEEKQDZDDCUGNU-CYBMUJFWSA-N 1 0 250.298 0.719 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)/C=C/c1ccc(C(N)=O)cc1 ZINC000124650353 187146843 /nfs/dbraw/zinc/14/68/43/187146843.db2.gz SMSWXRIHFRINHI-TZOMUSMUSA-N 1 0 273.336 0.619 50 0 CCAARO Cc1ccc2[nH]c(COCC(=O)NC[C@H](C)[NH3+])nc2c1 ZINC000096131571 185103685 /nfs/dbraw/zinc/10/36/85/185103685.db2.gz GQTMCHVBTAOUPI-JTQLQIEISA-N 1 0 276.340 0.851 50 0 CCAARO CCc1noc([C@H]2CC(=O)N(CC[NH+](C)C)C2)n1 ZINC000095354047 349601812 /nfs/dbraw/zinc/60/18/12/349601812.db2.gz IOUQYTYESOWFNW-VIFPVBQESA-N 1 0 252.318 0.510 50 0 CCAARO O=S1(=O)C[C@H]([NH2+]CC2CC2)[C@@H](N2CCCCC2)C1 ZINC000095397271 349607476 /nfs/dbraw/zinc/60/74/76/349607476.db2.gz SNEMRHZCEQAYGH-STQMWFEESA-N 1 0 272.414 0.638 50 0 CCAARO C[C@H](Cn1cncn1)[NH2+]Cc1ccnc(N(C)C)n1 ZINC000095462207 349613731 /nfs/dbraw/zinc/61/37/31/349613731.db2.gz KDIYHZWVEZQNDJ-SNVBAGLBSA-N 1 0 261.333 0.312 50 0 CCAARO CC[NH+]1CCN(Cc2cc(=O)n3ccsc3n2)CC1 ZINC000095483519 349615018 /nfs/dbraw/zinc/61/50/18/349615018.db2.gz SNGYJUXCRUQVNF-UHFFFAOYSA-N 1 0 278.381 0.894 50 0 CCAARO O=C(NC[C@@H]1C[NH2+]CC12CCOCC2)N1CCCC1 ZINC000257174699 295672740 /nfs/dbraw/zinc/67/27/40/295672740.db2.gz JSNCAXIUJPFSAW-LBPRGKRZSA-N 1 0 267.373 0.808 50 0 CCAARO CC(C)c1ocnc1C(=O)NC[C@@H]1C[NH2+]CCO1 ZINC000097288827 349637645 /nfs/dbraw/zinc/63/76/45/349637645.db2.gz GMJFSNXIZYPYFK-VIFPVBQESA-N 1 0 253.302 0.516 50 0 CCAARO COc1ccc(NC(=O)N2C[C@H]([NH+](C)C)C[C@H]2CO)cn1 ZINC000097551291 349643377 /nfs/dbraw/zinc/64/33/77/349643377.db2.gz AHNUYRDYCAHIRU-NEPJUHHUSA-N 1 0 294.355 0.619 50 0 CCAARO CNC(=O)[C@@H]1C[N@H+](Cc2ccc(F)cc2F)C[C@H]1CO ZINC000253408067 352534211 /nfs/dbraw/zinc/53/42/11/352534211.db2.gz KJPXYBCQECXUAB-CMPLNLGQSA-N 1 0 284.306 0.751 50 0 CCAARO C[C@@H](NC(=O)CN1CCO[C@@H](C[NH+](C)C)C1)C1CC1 ZINC000106787505 349732128 /nfs/dbraw/zinc/73/21/28/349732128.db2.gz WLQKSFOCSHRRDQ-YPMHNXCESA-N 1 0 269.389 0.164 50 0 CCAARO CC[C@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)CCOC ZINC000106918293 349734830 /nfs/dbraw/zinc/73/48/30/349734830.db2.gz NLHXEPKGFHAECD-RYUDHWBXSA-N 1 0 276.402 0.521 50 0 CCAARO Cc1nn(C)c(C)c1C[NH2+]C[C@H]1CN(C2CC2)CCO1 ZINC000106380948 282261157 /nfs/dbraw/zinc/26/11/57/282261157.db2.gz MUCJHUMOQQTIOT-AWEZNQCLSA-N 1 0 278.400 0.990 50 0 CCAARO Cc1nn(CCO)c(C)c1C[N@H+](C)C[C@@H]1COCCO1 ZINC000215961561 282302733 /nfs/dbraw/zinc/30/27/33/282302733.db2.gz ZDMBHHJFJYBRAS-CYBMUJFWSA-N 1 0 283.372 0.339 50 0 CCAARO Cn1ccc(C[NH2+][C@@H](CC(N)=O)C2CCOCC2)c1 ZINC000097037624 185510431 /nfs/dbraw/zinc/51/04/31/185510431.db2.gz LZZYVFBTZYTNHL-ZDUSSCGKSA-N 1 0 265.357 0.785 50 0 CCAARO COC(=O)c1ccc(CN2CC[C@@H]3OCC[NH2+][C@@H]3C2)nc1 ZINC000403991523 290765260 /nfs/dbraw/zinc/76/52/60/290765260.db2.gz JHBHASXQJULOKY-KGLIPLIRSA-N 1 0 291.351 0.431 50 0 CCAARO COc1cc(F)ccc1N1CCN(C(=O)C[NH3+])CC1 ZINC000237182477 136532852 /nfs/dbraw/zinc/53/28/52/136532852.db2.gz NXFOHKCDWOADFW-UHFFFAOYSA-N 1 0 267.304 0.442 50 0 CCAARO COCC(=O)NCCNc1cc(-n2cccc2)nc(C)[nH+]1 ZINC000085557426 179093769 /nfs/dbraw/zinc/09/37/69/179093769.db2.gz VKKFCLILGVFFSN-UHFFFAOYSA-N 1 0 289.339 0.750 50 0 CCAARO C[C@H]1CN(C(=O)[C@@H]([NH3+])C2CCOCC2)CC(C)(C)O1 ZINC000261603810 137011912 /nfs/dbraw/zinc/01/19/12/137011912.db2.gz AHHJXCPSXFXMDD-JQWIXIFHSA-N 1 0 270.373 0.766 50 0 CCAARO C[C@@H]1C[C@@H](C[NH3+])CN1C(=O)c1cccc(OCC(N)=O)c1 ZINC000261663475 137015037 /nfs/dbraw/zinc/01/50/37/137015037.db2.gz GLHSZZIFRRMIRR-MNOVXSKESA-N 1 0 291.351 0.360 50 0 CCAARO CCN1CCO[C@H](C(=O)N2CCCC[C@H]2C[NH3+])C1 ZINC000262556440 137046789 /nfs/dbraw/zinc/04/67/89/137046789.db2.gz YYLOIHDFBXUYLH-RYUDHWBXSA-N 1 0 255.362 0.047 50 0 CCAARO O=C(NC[C@@H](CCO)c1ccccc1)[C@H]1CC[NH2+]C1 ZINC000262625123 137048368 /nfs/dbraw/zinc/04/83/68/137048368.db2.gz IOWCSIGSNKHUGH-KGLIPLIRSA-N 1 0 262.353 0.878 50 0 CCAARO Cc1cc(C)nc(NC(=[NH2+])NCCc2c[nH]cn2)n1 ZINC000001409311 347955204 /nfs/dbraw/zinc/95/52/04/347955204.db2.gz OLRHRIKWSZWWQB-UHFFFAOYSA-N 1 0 259.317 0.996 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1cccc(Cl)c1 ZINC000004583586 347998233 /nfs/dbraw/zinc/99/82/33/347998233.db2.gz CTOORUVDPLFNDS-UHFFFAOYSA-N 1 0 269.732 0.956 50 0 CCAARO O=C(NCCN1CC[NH2+]CC1)c1ccc2c(c1)OCO2 ZINC000019680796 348067348 /nfs/dbraw/zinc/06/73/48/348067348.db2.gz GBHHNIUWVXEDJD-UHFFFAOYSA-N 1 0 277.324 0.050 50 0 CCAARO OCC[NH+]1CCN(Cc2ccc3nsnc3c2)CC1 ZINC000019850943 348071865 /nfs/dbraw/zinc/07/18/65/348071865.db2.gz MKZDAOJIGCCQBX-UHFFFAOYSA-N 1 0 278.381 0.801 50 0 CCAARO CCN1C(=O)N(C)C(=O)C12CC[NH+]([C@H](C)CO)CC2 ZINC000014538684 348035437 /nfs/dbraw/zinc/03/54/37/348035437.db2.gz UNKGYZZTRCHTOV-SNVBAGLBSA-N 1 0 269.345 0.116 50 0 CCAARO O[C@@H]1C[C@H]2CC[N@@H+]3Cc4cc5c(cc4[C@H]([C@H]23)[C@H]1O)OCO5 ZINC000015414574 348040989 /nfs/dbraw/zinc/04/09/89/348040989.db2.gz VJILFEGOWCJNIK-UKYYEAFESA-N 1 0 289.331 0.829 50 0 biogenic CCAARO [NH3+][C@@H]1CN(C(=O)OCc2ccccc2)C[C@@H]1CO ZINC000016697403 348049751 /nfs/dbraw/zinc/04/97/51/348049751.db2.gz YXCPNFNWSNFFFZ-VXGBXAGGSA-N 1 0 250.298 0.575 50 0 CCAARO CN1CC[NH+](C[C@@H](O)COCc2ccccc2)CC1 ZINC000019338587 348059624 /nfs/dbraw/zinc/05/96/24/348059624.db2.gz GFQWQJFWBPPOSA-OAHLLOKOSA-N 1 0 264.369 0.812 50 0 CCAARO Clc1ccc(C[NH2+]C23CN4CN(CN(C4)C2)C3)cc1 ZINC000019326330 348060146 /nfs/dbraw/zinc/06/01/46/348060146.db2.gz XBSQORRKIRMFIR-UHFFFAOYSA-N 1 0 278.787 0.988 50 0 CCAARO C[C@H](CNC(=O)CN1C(=O)CC[C@@H]1C)[NH+]1CCCCC1 ZINC000027734450 348101156 /nfs/dbraw/zinc/10/11/56/348101156.db2.gz QAZLCMKWZYNMJX-QWHCGFSZSA-N 1 0 281.400 0.988 50 0 CCAARO O=c1c2ccccc2ncn1CCN1CC[NH2+]CC1 ZINC000032576584 348135386 /nfs/dbraw/zinc/13/53/86/348135386.db2.gz AOHJPOVFKDTZMT-UHFFFAOYSA-N 1 0 258.325 0.302 50 0 CCAARO [NH3+]C1(CNS(=O)(=O)c2cc[nH]c2)CCCCC1 ZINC000036266732 348162858 /nfs/dbraw/zinc/16/28/58/348162858.db2.gz HVSFIKJYEYDJHE-UHFFFAOYSA-N 1 0 257.359 0.955 50 0 CCAARO O=C(NC1CCOCC1)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000036319705 348165717 /nfs/dbraw/zinc/16/57/17/348165717.db2.gz MJPRNJUKTBMCKR-AWEZNQCLSA-N 1 0 260.337 0.996 50 0 CCAARO O=C(Nc1cnn(Cc2ccccc2)c1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000037770095 348203122 /nfs/dbraw/zinc/20/31/22/348203122.db2.gz HKFSKMAHYYEBKX-UONOGXRCSA-N 1 0 286.335 0.593 50 0 CCAARO Cc1ccccc1OCCN(C)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037802515 348206609 /nfs/dbraw/zinc/20/66/09/348206609.db2.gz JQWHYTVYLKGOFU-STQMWFEESA-N 1 0 278.352 0.555 50 0 CCAARO O=C(NCc1nc2ccccc2s1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000040810043 348242360 /nfs/dbraw/zinc/24/23/60/348242360.db2.gz WZUNPAVSYDHTSI-PSASIEDQSA-N 1 0 277.349 0.635 50 0 CCAARO CN(C)C(=O)CC[NH+]1CCN(c2ccccc2O)CC1 ZINC000040511221 348237038 /nfs/dbraw/zinc/23/70/38/348237038.db2.gz DMFJTKHFYVNWEW-UHFFFAOYSA-N 1 0 277.368 0.993 50 0 CCAARO CN(CC1CCOCC1)C(=O)c1[nH]nc2c1C[NH2+]CC2 ZINC000042783815 348294683 /nfs/dbraw/zinc/29/46/83/348294683.db2.gz DMTZWGAACYGPSO-UHFFFAOYSA-N 1 0 278.356 0.554 50 0 CCAARO CC[C@H]1C(=O)NCCN1C(=O)c1ccc(C[NH3+])cc1 ZINC000104136773 185906408 /nfs/dbraw/zinc/90/64/08/185906408.db2.gz OFKKEQXFQFKSRV-LBPRGKRZSA-N 1 0 261.325 0.496 50 0 CCAARO COC(=O)CC[N@@H+](CC(=O)NC(=O)NC1CC1)CC(C)C ZINC000058182126 348622539 /nfs/dbraw/zinc/62/25/39/348622539.db2.gz UPRYPZYOGIKUDC-UHFFFAOYSA-N 1 0 299.371 0.496 50 0 CCAARO CC(C)N(C)S(=O)(=O)c1ccc(CNC(N)=[NH2+])cc1 ZINC000058185004 348622592 /nfs/dbraw/zinc/62/25/92/348622592.db2.gz ICXINICDYRIZLS-UHFFFAOYSA-N 1 0 284.385 0.699 50 0 CCAARO COc1ccccc1OCC(=O)N(C)[C@@H]1CC[NH2+]C1 ZINC000058233539 348623184 /nfs/dbraw/zinc/62/31/84/348623184.db2.gz SFZCIWQUCCSXER-LLVKDONJSA-N 1 0 264.325 0.894 50 0 CCAARO Cc1cc2n(n1)C[C@H](C[NH2+]Cc1nncn1C)CN2 ZINC000058313618 348625172 /nfs/dbraw/zinc/62/51/72/348625172.db2.gz CBWQUPFIZBJKHG-SNVBAGLBSA-N 1 0 261.333 0.152 50 0 CCAARO CC(=O)N1CCC([N@H+](C)C[C@H]2CCCN(CCO)C2)CC1 ZINC000065409304 348714665 /nfs/dbraw/zinc/71/46/65/348714665.db2.gz BAXPOTXNADESQM-OAHLLOKOSA-N 1 0 297.443 0.633 50 0 CCAARO COCC[N@@H+]1CCCN(C(=O)NCc2ccccn2)CC1 ZINC000065439669 348716195 /nfs/dbraw/zinc/71/61/95/348716195.db2.gz DNEABZSFUAEZKU-UHFFFAOYSA-N 1 0 292.383 0.945 50 0 CCAARO C[NH+](C)[C@@H](CNC(=O)[C@@H]1CCC(=O)NC1)c1ccsc1 ZINC000065588523 348722975 /nfs/dbraw/zinc/72/29/75/348722975.db2.gz UYODMXBSKLTCBI-PWSUYJOCSA-N 1 0 295.408 0.993 50 0 CCAARO O=C(C[N@H+]1CCC[C@H]1CO)NC(=O)NCc1cccs1 ZINC000065586350 348723290 /nfs/dbraw/zinc/72/32/90/348723290.db2.gz XALKGGJCPSETAB-JTQLQIEISA-N 1 0 297.380 0.531 50 0 CCAARO NC(=O)c1ccccc1NC(=O)C[NH2+]Cc1cccnc1 ZINC000063120305 348677754 /nfs/dbraw/zinc/67/77/54/348677754.db2.gz DDDHLVCHBDCMTI-UHFFFAOYSA-N 1 0 284.319 0.909 50 0 CCAARO COc1ccc(-n2c(C[NH3+])n[nH]c2=O)cc1OC ZINC000067740986 348783363 /nfs/dbraw/zinc/78/33/63/348783363.db2.gz GHJZVIVBLRYEEC-UHFFFAOYSA-N 1 0 250.258 0.037 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1ccccc1NC ZINC000067847557 348787385 /nfs/dbraw/zinc/78/73/85/348787385.db2.gz RWPHFQLQSQKKPG-MFKMUULPSA-N 1 0 290.367 0.406 50 0 CCAARO CC(C)C[N@@H+]1CCC[C@@H](CNC(=O)c2c[nH]c(=O)cn2)C1 ZINC000067871520 348788254 /nfs/dbraw/zinc/78/82/54/348788254.db2.gz XDTRHGSVKPFKCN-LBPRGKRZSA-N 1 0 292.383 0.868 50 0 CCAARO CCN(CC[NH+]1CCCCC1)C(=O)[C@H]1CCCN1C(N)=O ZINC000067974978 348792540 /nfs/dbraw/zinc/79/25/40/348792540.db2.gz CZIWABFNGGTZTO-CYBMUJFWSA-N 1 0 296.415 0.864 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)c2cccnc2)C1 ZINC000068493097 348812948 /nfs/dbraw/zinc/81/29/48/348812948.db2.gz RAAXUJVBCNRLMK-GFCCVEGCSA-N 1 0 263.341 0.780 50 0 CCAARO Cc1noc(CNCC2CC[NH+](C[C@H](C)O)CC2)n1 ZINC000069570216 348852158 /nfs/dbraw/zinc/85/21/58/348852158.db2.gz WCUGAVZKKAOARX-JTQLQIEISA-N 1 0 268.361 0.560 50 0 CCAARO NC(=O)NC(=O)CC[N@@H+]1CCC[C@H]1c1ccc[nH]1 ZINC000069570955 348852227 /nfs/dbraw/zinc/85/22/27/348852227.db2.gz ZRROUEHQTMIOGR-JTQLQIEISA-N 1 0 250.302 0.737 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+][C@@H](C)C(=O)NC[C@@H]2CCCO2)c1 ZINC000069592275 348854508 /nfs/dbraw/zinc/85/45/08/348854508.db2.gz YCUAQBRNWXVZJU-IHRRRGAJSA-N 1 0 294.399 0.853 50 0 CCAARO CN1CCO[C@H](C[NH2+]CCOCC(F)(F)F)C1 ZINC000069601409 348854777 /nfs/dbraw/zinc/85/47/77/348854777.db2.gz IRRNDLMIIQOOQW-SECBINFHSA-N 1 0 256.268 0.486 50 0 CCAARO CCOc1ncccc1C(=O)NC[C@@H]1C[N@H+](C)CCN1C ZINC000069616931 348855617 /nfs/dbraw/zinc/85/56/17/348855617.db2.gz QZQFFWGHDZPNKN-GFCCVEGCSA-N 1 0 292.383 0.456 50 0 CCAARO NS(=O)(=O)NC[C@H]1CCC[N@H+](CCc2ccccc2)C1 ZINC000069652718 348856495 /nfs/dbraw/zinc/85/64/95/348856495.db2.gz YFHDDTUBSPGPJW-CQSZACIVSA-N 1 0 297.424 0.734 50 0 CCAARO Cc1nc(CN(C)CC2CC[NH+](C[C@H](C)O)CC2)no1 ZINC000069773458 348860172 /nfs/dbraw/zinc/86/01/72/348860172.db2.gz PISWXFRXUYDHKF-NSHDSACASA-N 1 0 282.388 0.903 50 0 CCAARO CN1CCO[C@H](C[NH2+]Cc2cccc(C(N)=O)c2)C1 ZINC000069810366 348862121 /nfs/dbraw/zinc/86/21/21/348862121.db2.gz BCGNFCVRKNZQNW-CYBMUJFWSA-N 1 0 263.341 0.206 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(CCC(=O)NC(C)(C)C)C[C@@H]1C ZINC000072279678 348919536 /nfs/dbraw/zinc/91/95/36/348919536.db2.gz MEOZEFQDBVZOIU-QWHCGFSZSA-N 1 0 285.432 0.678 50 0 CCAARO CN1CCO[C@H](C[NH2+]Cc2ccccc2-n2cncn2)C1 ZINC000072274497 348919547 /nfs/dbraw/zinc/91/95/47/348919547.db2.gz FLMGGAKKXOOICG-CQSZACIVSA-N 1 0 287.367 0.688 50 0 CCAARO C[N@@H+]1CCC[C@@H]1C(=O)N1CCC(Nc2cccnn2)CC1 ZINC000075603327 349040680 /nfs/dbraw/zinc/04/06/80/349040680.db2.gz WZOSQVCAINZPMN-CYBMUJFWSA-N 1 0 289.383 0.974 50 0 CCAARO Cc1cnn([C@H](C)[C@H](C)[NH2+]CC(=O)N2CCNC2=O)c1 ZINC000075606770 349041721 /nfs/dbraw/zinc/04/17/21/349041721.db2.gz OZLRWTBAVKKROI-WDEREUQCSA-N 1 0 279.344 0.282 50 0 CCAARO Cc1ccc(C(=O)NC[C@@H](C)[NH+]2CCCC2)c(=O)[nH]1 ZINC000075123875 349023363 /nfs/dbraw/zinc/02/33/63/349023363.db2.gz SPXIKBJVSITCPW-LLVKDONJSA-N 1 0 263.341 0.897 50 0 CCAARO Cc1nc(CN(C)[C@@H]2CC[N@H+](CCn3cncn3)C2)no1 ZINC000076047364 349065291 /nfs/dbraw/zinc/06/52/91/349065291.db2.gz PKRLLVZHMAMMGU-GFCCVEGCSA-N 1 0 291.359 0.176 50 0 CCAARO O[C@H]1COCC[N@H+](Cc2cccc(N3CCOCC3)c2)C1 ZINC000077472478 349111124 /nfs/dbraw/zinc/11/11/24/349111124.db2.gz QNLHINNWNNEPJZ-MRXNPFEDSA-N 1 0 292.379 0.716 50 0 CCAARO COC[C@H](NC(=O)c1cn(C2CC[NH2+]CC2)nn1)C(C)C ZINC000086698974 349344613 /nfs/dbraw/zinc/34/46/13/349344613.db2.gz MJKYQHFCRYCLMW-ZDUSSCGKSA-N 1 0 295.387 0.603 50 0 CCAARO O=C1CCCN1C[C@@H](O)C[N@@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000084613361 349323778 /nfs/dbraw/zinc/32/37/78/349323778.db2.gz UNIJUVZWDRBBKV-STQMWFEESA-N 1 0 292.383 0.572 50 0 CCAARO NS(=O)(=O)CC[N@@H+]1CC[C@H](c2ccc(F)cc2)C1 ZINC000089783372 349407719 /nfs/dbraw/zinc/40/77/19/349407719.db2.gz HRSZNYOHNYVSED-NSHDSACASA-N 1 0 272.345 0.904 50 0 CCAARO CCS(=O)(=O)CC[N@H+](CC(C)(C)O)C(C)C ZINC000089272362 349381509 /nfs/dbraw/zinc/38/15/09/349381509.db2.gz VVBSLTKFGLZUDA-UHFFFAOYSA-N 1 0 251.392 0.902 50 0 CCAARO C[NH+](C)C[C@@H](O)CNS(=O)(=O)c1ccc(Cl)s1 ZINC000089314183 349381944 /nfs/dbraw/zinc/38/19/44/349381944.db2.gz COOWFVSAFXGPBL-ZETCQYMHSA-N 1 0 298.817 0.602 50 0 CCAARO CCCn1ncc(C(=O)NC[C@]2(O)CCC[NH2+]C2)c1C ZINC000091289559 180122165 /nfs/dbraw/zinc/12/21/65/180122165.db2.gz WXAIEOIFQVPPEN-AWEZNQCLSA-N 1 0 280.372 0.446 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1c1ncccn1 ZINC000091713637 180231167 /nfs/dbraw/zinc/23/11/67/180231167.db2.gz HILJNIBPPZRLLC-MNOVXSKESA-N 1 0 263.345 0.251 50 0 CCAARO COc1c(C[NH2+]C[C@@H]2CN(C)CCO2)c(C)nn1C ZINC000105470739 186059193 /nfs/dbraw/zinc/05/91/93/186059193.db2.gz LTSKSGFFQMRHDK-LLVKDONJSA-N 1 0 268.361 0.157 50 0 CCAARO Cc1ccc(C(=O)N2CC[C@H]([NH3+])C2)cc1S(C)(=O)=O ZINC000132364857 350305031 /nfs/dbraw/zinc/30/50/31/350305031.db2.gz CYHJGNNNYMMOGP-NSHDSACASA-N 1 0 282.365 0.572 50 0 CCAARO O=C(NC[C@H]1C[NH2+]CCO1)c1[nH]nc2ccccc21 ZINC000134252208 350358440 /nfs/dbraw/zinc/35/84/40/350358440.db2.gz PCZLJGHHPPCFMC-SECBINFHSA-N 1 0 260.297 0.281 50 0 CCAARO O=C(N[C@@H]1CC[N@@H+]2CCCC[C@H]12)[C@H]1CCS(=O)(=O)C1 ZINC000106079186 186101917 /nfs/dbraw/zinc/10/19/17/186101917.db2.gz ZTDOFYWIYYORKQ-QJPTWQEYSA-N 1 0 286.397 0.164 50 0 CCAARO CC(C)(C)OC(=O)N1C[C@@H]([NH3+])[C@@H](n2ccnn2)C1 ZINC000141927786 350456058 /nfs/dbraw/zinc/45/60/58/350456058.db2.gz ULZNGNSUUVUKGF-BDAKNGLRSA-N 1 0 253.306 0.397 50 0 CCAARO C[C@H](CNC(=O)c1nccnc1N)[N@@H+]1CCC[C@@H](C)C1 ZINC000106574901 186126785 /nfs/dbraw/zinc/12/67/85/186126785.db2.gz WITCSNBIPQVPPR-GHMZBOCLSA-N 1 0 277.372 0.909 50 0 CCAARO Cc1cnn([C@H](C)[C@H](C)[NH2+][C@H](C)C(=O)N2CCOCC2)c1 ZINC000106668886 186131090 /nfs/dbraw/zinc/13/10/90/186131090.db2.gz DMWLJFGBDHAPBA-BFHYXJOUSA-N 1 0 294.399 0.978 50 0 CCAARO CC[C@@H]1CN(C(=O)C2(OC)CC[NH2+]CC2)CCO1 ZINC000150903119 350486547 /nfs/dbraw/zinc/48/65/47/350486547.db2.gz NAVSMVZUQIMUDW-LLVKDONJSA-N 1 0 256.346 0.392 50 0 CCAARO CC(C)[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)Cc2ccon2)C1 ZINC000107059091 186157726 /nfs/dbraw/zinc/15/77/26/186157726.db2.gz DYXTVJKUROANRI-ZYHUDNBSSA-N 1 0 287.385 0.823 50 0 CCAARO CCCCn1nc(C(=O)N2C[C@@H](C)[NH2+][C@@H](C)C2)ccc1=O ZINC000153893177 350566813 /nfs/dbraw/zinc/56/68/13/350566813.db2.gz SFEIMQVQFUJQOL-TXEJJXNPSA-N 1 0 292.383 0.866 50 0 CCAARO CC(C)C[N@@H+]1CC[C@H](CNC(=O)c2cn[nH]n2)C1 ZINC000161963914 350733054 /nfs/dbraw/zinc/73/30/54/350733054.db2.gz KBYPRWXSRZIJPY-SNVBAGLBSA-N 1 0 251.334 0.512 50 0 CCAARO COC(CN1CCN(C2C[C@H]3CC[C@@H](C2)[N@H+]3C)CC1)OC ZINC000162079979 350735519 /nfs/dbraw/zinc/73/55/19/350735519.db2.gz KDYNOMPBOMPVHB-YIONKMFJSA-N 1 0 297.443 0.848 50 0 CCAARO NC(=O)C1([NH2+]Cc2ccccc2F)CCOCC1 ZINC000170088993 350842122 /nfs/dbraw/zinc/84/21/22/350842122.db2.gz YUSIXNPSUAMCEG-UHFFFAOYSA-N 1 0 252.289 0.950 50 0 CCAARO C[C@@H](CS(C)(=O)=O)N(C)C(=O)C[C@@H]([NH3+])c1ccccc1 ZINC000170682402 350852809 /nfs/dbraw/zinc/85/28/09/350852809.db2.gz AMSBTOJPYHRJTI-WCQYABFASA-N 1 0 298.408 0.968 50 0 CCAARO C[C@@H]1CN(C(=O)c2ncncc2Cl)C[C@@H](C)[NH2+]1 ZINC000179148007 351259351 /nfs/dbraw/zinc/25/93/51/351259351.db2.gz UZKLVKWLXRZIEM-HTQZYQBOSA-N 1 0 254.721 0.952 50 0 CCAARO NC(=O)C[C@@H]1CCCN(C(=O)[C@@H]([NH3+])c2ccccc2)C1 ZINC000119568802 186837302 /nfs/dbraw/zinc/83/73/02/186837302.db2.gz PIYKKCFRGKMKBD-FZMZJTMJSA-N 1 0 275.352 0.800 50 0 CCAARO CC(C)[C@](C)(O)CNS(=O)(=O)CC[NH+]1CCCC1 ZINC000192700243 351794920 /nfs/dbraw/zinc/79/49/20/351794920.db2.gz JRGXKEMKCBEKGK-GFCCVEGCSA-N 1 0 278.418 0.409 50 0 CCAARO CC[NH+](CC)CCCN1CCS(=O)(=O)C[C@@H]1C ZINC000191793845 351772677 /nfs/dbraw/zinc/77/26/77/351772677.db2.gz DKJMFSUSNCPPDP-LBPRGKRZSA-N 1 0 262.419 0.837 50 0 CCAARO CNC(=O)[C@H]([NH2+]CCO[C@H]1CCCCO1)C(C)C ZINC000193089311 351811193 /nfs/dbraw/zinc/81/11/93/351811193.db2.gz KIQVDMPDDPKSJG-NWDGAFQWSA-N 1 0 258.362 0.890 50 0 CCAARO COC[C@@H](O)C[N@H+](C)C[C@@H](O)c1cccc(F)c1 ZINC000195530858 351918197 /nfs/dbraw/zinc/91/81/97/351918197.db2.gz QYRDPUZFLMJLPS-QWHCGFSZSA-N 1 0 257.305 0.798 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CCCCN1S(=O)(=O)c1ccccn1 ZINC000195555179 351919141 /nfs/dbraw/zinc/91/91/41/351919141.db2.gz FCKLUGLMINZLSO-GHMZBOCLSA-N 1 0 269.370 0.972 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)C1C[C@H](C)O[C@@H](C)C1 ZINC000195554109 351919523 /nfs/dbraw/zinc/91/95/23/351919523.db2.gz CSKPBUXECMEBGB-QSFUFRPTSA-N 1 0 256.346 0.293 50 0 CCAARO Cc1nnc([C@H](C)NC(=O)CC[NH+]2CCCC2)[nH]1 ZINC000216307780 351941207 /nfs/dbraw/zinc/94/12/07/351941207.db2.gz FJQAAVDRTLJLNR-VIFPVBQESA-N 1 0 251.334 0.776 50 0 CCAARO CS(=O)(=O)NCC1CC[NH+]([C@@H]2CCSC2)CC1 ZINC000225572187 352008782 /nfs/dbraw/zinc/00/87/82/352008782.db2.gz PUGCKINKXCSPNA-LLVKDONJSA-N 1 0 278.443 0.753 50 0 CCAARO CN1CCC(CNC(=O)c2ccc[nH]2)([NH+](C)C)CC1 ZINC000220687620 351974569 /nfs/dbraw/zinc/97/45/69/351974569.db2.gz GZCBNWSNTUGABA-UHFFFAOYSA-N 1 0 264.373 0.771 50 0 CCAARO O=C(C[NH+]1CCCC1)NCc1noc([C@H]2CCCO2)n1 ZINC000222840016 351984407 /nfs/dbraw/zinc/98/44/07/351984407.db2.gz OIEDVAKGQQAHQD-SNVBAGLBSA-N 1 0 280.328 0.633 50 0 CCAARO C[C@H](C(=O)N[C@@H]1CC[N@@H+]2CCCC[C@@H]12)n1cncn1 ZINC000229387328 352090960 /nfs/dbraw/zinc/09/09/60/352090960.db2.gz HTTKAWHYGRECSY-UTUOFQBUSA-N 1 0 263.345 0.582 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@@H+]1CCO[C@@H]2CCCC[C@H]21 ZINC000230198425 352107649 /nfs/dbraw/zinc/10/76/49/352107649.db2.gz AWOHLRJBHMHKEK-MGPQQGTHSA-N 1 0 265.357 0.887 50 0 CCAARO Cc1ccccc1[C@@H]1CN(C(=O)[C@@H]2C[NH2+]CCO2)CCO1 ZINC000237641762 352276779 /nfs/dbraw/zinc/27/67/79/352276779.db2.gz VHWDJHYNMHDKPV-GJZGRUSLSA-N 1 0 290.363 0.883 50 0 CCAARO Cc1cc(F)c(S(=O)(=O)NC2C[NH2+]C2)cc1F ZINC000237655646 352278214 /nfs/dbraw/zinc/27/82/14/352278214.db2.gz CDFJXFRVJKOANV-UHFFFAOYSA-N 1 0 262.281 0.523 50 0 CCAARO COCC[C@@H](C)S(=O)(=O)N[C@H]1CCC[NH2+]C1 ZINC000240412870 352304121 /nfs/dbraw/zinc/30/41/21/352304121.db2.gz FOLGPBXBBJWGAF-ZJUUUORDSA-N 1 0 250.364 0.083 50 0 CCAARO Cc1c([C@H](C)NC(=O)CC[NH+]2CCN(C)CC2)cnn1C ZINC000244788019 352313306 /nfs/dbraw/zinc/31/33/06/352313306.db2.gz QHVHILQAGZCGOJ-LBPRGKRZSA-N 1 0 293.415 0.543 50 0 CCAARO C[N@@H+]1CC[C@@H]2[C@@H](CCCN2C(=O)N[C@H]2CCOC2)C1 ZINC000246042076 352345455 /nfs/dbraw/zinc/34/54/55/352345455.db2.gz XFRRJZDQAIFTJH-RWMBFGLXSA-N 1 0 267.373 0.901 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+][C@H](C)C(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000248259100 352433445 /nfs/dbraw/zinc/43/34/45/352433445.db2.gz PVSLXIVFSAGTSL-ZOBORPQBSA-N 1 0 294.399 0.886 50 0 CCAARO CNC(=O)c1cncc(/C=C\C(=O)N2CCC[C@H]([NH3+])C2)c1 ZINC000255499093 352543564 /nfs/dbraw/zinc/54/35/64/352543564.db2.gz JARGHCLLTUXBOX-ZFDPJTLLSA-N 1 0 288.351 0.404 50 0 CCAARO Cc1ccc(CC(=O)N2C[C@@H](CO)[C@H]([NH+](C)C)C2)cc1 ZINC000257181927 352549004 /nfs/dbraw/zinc/54/90/04/352549004.db2.gz GBECNVBFKYKPOJ-LSDHHAIUSA-N 1 0 276.380 0.918 50 0 CCAARO OC[C@@H]1CCC[N@@H+]1C[C@H]1CCCN1C[C@@H](O)C(F)(F)F ZINC000253370478 352532186 /nfs/dbraw/zinc/53/21/86/352532186.db2.gz RHFGWICGQBWPCV-GRYCIOLGSA-N 1 0 296.333 0.831 50 0 CCAARO OC[C@@H]1CCC[N@@H+]1C[C@H]1CCCN1C[C@H](O)C(F)(F)F ZINC000253370479 352532373 /nfs/dbraw/zinc/53/23/73/352532373.db2.gz RHFGWICGQBWPCV-WOPDTQHZSA-N 1 0 296.333 0.831 50 0 CCAARO C[N@@H+]1CCC[C@@H]1C(=O)N1CCC[C@H]1Cn1cccn1 ZINC000257365628 352553891 /nfs/dbraw/zinc/55/38/91/352553891.db2.gz BDCQWHFLPYGNGG-QWHCGFSZSA-N 1 0 262.357 0.968 50 0 CCAARO Cn1cncc1CN1CCCC[C@H]1CNC(=O)CC[NH3+] ZINC000261941831 352566723 /nfs/dbraw/zinc/56/67/23/352566723.db2.gz DUCGYUZPRWQLTA-LBPRGKRZSA-N 1 0 279.388 0.240 50 0 CCAARO CC(C)[NH2+]CCC(=O)N1CC[C@@](O)(C(F)(F)F)C1 ZINC000161816004 188546300 /nfs/dbraw/zinc/54/63/00/188546300.db2.gz BOAKFQIDUJDEGW-JTQLQIEISA-N 1 0 268.279 0.900 50 0 CCAARO O=C(C[NH2+]C[C@@H]1CCCO1)N1CCO[C@H]([C@H]2CCCO2)C1 ZINC000299739854 354042858 /nfs/dbraw/zinc/04/28/58/354042858.db2.gz SFYMLVXOGMIDBB-MJBXVCDLSA-N 1 0 298.383 0.161 50 0 CCAARO C[C@H]1CN(S(=O)(=O)NC[C@H]([NH3+])c2ccccc2)CCO1 ZINC000299738661 354042942 /nfs/dbraw/zinc/04/29/42/354042942.db2.gz DVYQZDLPFHUCPT-AAEUAGOBSA-N 1 0 299.396 0.242 50 0 CCAARO Cc1cccnc1CN1CCN(C(=O)[C@H]2C=CC[NH2+]2)CC1 ZINC000299799764 354054190 /nfs/dbraw/zinc/05/41/90/354054190.db2.gz ZXPBFVRBGPXKBE-CQSZACIVSA-N 1 0 286.379 0.562 50 0 CCAARO Cc1nonc1CC(=O)N(C)CC[N@H+](C)C1CC1 ZINC000328598568 354233079 /nfs/dbraw/zinc/23/30/79/354233079.db2.gz NGYMPQPAPIVLHS-UHFFFAOYSA-N 1 0 252.318 0.473 50 0 CCAARO Cn1nccc1C[NH2+][C@@H](CO)C[C@@H](O)C(C)(C)C ZINC000330032197 354287368 /nfs/dbraw/zinc/28/73/68/354287368.db2.gz JJKRRCREVFBYDL-ZYHUDNBSSA-N 1 0 255.362 0.668 50 0 CCAARO C[C@@H]1C[N@H+](C[C@H](O)Cn2cccn2)C[C@H](C2CC2)O1 ZINC000329902312 354271353 /nfs/dbraw/zinc/27/13/53/354271353.db2.gz PHEOMHKFQPRMKA-KWCYVHTRSA-N 1 0 265.357 0.743 50 0 CCAARO CN(C)c1ncc(CN2CCN([C@H]3CC[NH2+]C3)CC2)cn1 ZINC000352693353 356055935 /nfs/dbraw/zinc/05/59/35/356055935.db2.gz KIHHBVBWGNJSCM-AWEZNQCLSA-N 1 0 290.415 0.022 50 0 CCAARO C[C@H]1C[C@@H](C[NH+]2CCC(S(N)(=O)=O)CC2)CCO1 ZINC000408358610 358049884 /nfs/dbraw/zinc/04/98/84/358049884.db2.gz GXEUFFIUJIMYRR-QWRGUYRKSA-N 1 0 276.402 0.554 50 0 CCAARO O=C([C@@H]1CC12CC[NH2+]CC2)N1CCC2(COC(=O)O2)CC1 ZINC000584885515 359225330 /nfs/dbraw/zinc/22/53/30/359225330.db2.gz HYYOHUQCWAYATO-NSHDSACASA-N 1 0 294.351 0.904 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@@H](CO)C1)c1c(O)cccc1O ZINC000584887576 359226914 /nfs/dbraw/zinc/22/69/14/359226914.db2.gz GHNHONGJIYWIAR-LLVKDONJSA-N 1 0 294.351 0.532 50 0 CCAARO C[N@@H+]1CCOC[C@@H](CNC(=O)c2cncc(O)c2)C1 ZINC000584892195 359231539 /nfs/dbraw/zinc/23/15/39/359231539.db2.gz CQXGNZKRQGXPJY-JTQLQIEISA-N 1 0 265.313 0.095 50 0 CCAARO CC(C)[N@@H+]1CCCN(C(=O)CN2CCC[C@@H](O)C2)CC1 ZINC000584893524 359234350 /nfs/dbraw/zinc/23/43/50/359234350.db2.gz CARAAGDBMNDVNG-CQSZACIVSA-N 1 0 283.416 0.386 50 0 CCAARO NC(=O)[C@@H]1CC=CC[C@H]1NC(=O)CC1CC[NH2+]CC1 ZINC000584896835 359237418 /nfs/dbraw/zinc/23/74/18/359237418.db2.gz AEQSKSBYXGDCHA-VXGBXAGGSA-N 1 0 265.357 0.312 50 0 CCAARO CC[N@H+]1[C@H](C)CN(C(=O)c2ccn(C)n2)C[C@@H]1C ZINC000585140505 359252784 /nfs/dbraw/zinc/25/27/84/359252784.db2.gz GHMYYEBCXMVDRZ-PHIMTYICSA-N 1 0 250.346 0.975 50 0 CCAARO Cc1nn(CCCNC(=O)[C@H]2C[NH2+]CCO2)c(C)c1C ZINC000299797975 200877826 /nfs/dbraw/zinc/87/78/26/200877826.db2.gz PCOZAOYQRLHBEL-CYBMUJFWSA-N 1 0 280.372 0.303 50 0 CCAARO Nc1nc2c(c(C(=O)N3CCCC[C@H]([NH3+])C3)n1)CCCC2 ZINC000082134327 283691173 /nfs/dbraw/zinc/69/11/73/283691173.db2.gz FBARWTYOHKCJQV-JTQLQIEISA-N 1 0 289.383 0.891 50 0 CCAARO Cc1cccc(S(=O)(=O)NCC[NH3+])c1Br ZINC000225477277 189753852 /nfs/dbraw/zinc/75/38/52/189753852.db2.gz ZQOLWPFCNUDAEO-UHFFFAOYSA-N 1 0 293.186 0.995 50 0 CCAARO C[N@@H+](Cc1cccnc1)C[C@H]1CCN(C(=O)CO)C1 ZINC000330477792 202873109 /nfs/dbraw/zinc/87/31/09/202873109.db2.gz MUWXSAJAJRUASV-CYBMUJFWSA-N 1 0 263.341 0.354 50 0 CCAARO O=C(NCCc1ccc(Cl)s1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000226318551 189772211 /nfs/dbraw/zinc/77/22/11/189772211.db2.gz XCNAAYBMIUBPIY-APPZFPTMSA-N 1 0 274.773 0.783 50 0 CCAARO COC(=O)[C@@H]1C[C@H](O)[C@@H](N2CC[NH+](C3CCCC3)CC2)C1 ZINC000229380822 284179941 /nfs/dbraw/zinc/17/99/41/284179941.db2.gz DWELKPCBKRXBBK-QEJZJMRPSA-N 1 0 296.411 0.859 50 0 CCAARO CC(C)c1nc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)cs1 ZINC000236842402 189848327 /nfs/dbraw/zinc/84/83/27/189848327.db2.gz ADDAGWYQUKNMLO-VHSXEESVSA-N 1 0 269.370 0.606 50 0 CCAARO CC(=O)NC[C@]1(NC(C)=O)CC[N@H+](Cc2ccccc2)C1 ZINC000515238080 249125349 /nfs/dbraw/zinc/12/53/49/249125349.db2.gz KIWSIWHBXBPCIP-MRXNPFEDSA-N 1 0 289.379 0.903 50 0 CCAARO O=C(NCc1nc2ccccc2s1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040810040 184548621 /nfs/dbraw/zinc/54/86/21/184548621.db2.gz WZUNPAVSYDHTSI-WPRPVWTQSA-N 1 0 277.349 0.635 50 0 CCAARO C[C@@H]1CCC[C@@H]1OC[C@@H](O)C[NH+]1CCN(CCO)CC1 ZINC000022917810 388798561 /nfs/dbraw/zinc/79/85/61/388798561.db2.gz CYSUXZOTEMFZIJ-ILXRZTDVSA-N 1 0 286.416 0.162 50 0 CCAARO CCOC(=O)C1=C(C[NH2+]C(C)(C)CC)NC(=O)NC1 ZINC000025785536 388817930 /nfs/dbraw/zinc/81/79/30/388817930.db2.gz SNZUHYVPKWILEM-UHFFFAOYSA-N 1 0 269.345 0.895 50 0 CCAARO CCCCc1cn(CC2CCN(C(=O)C[NH3+])CC2)nn1 ZINC000048200514 388887569 /nfs/dbraw/zinc/88/75/69/388887569.db2.gz FEDDLOLGKANVOK-UHFFFAOYSA-N 1 0 279.388 0.818 50 0 CCAARO CCN1C[C@@H](C(=O)NCC[N@@H+]2CCCC[C@@H]2C)CC1=O ZINC000046860449 388876813 /nfs/dbraw/zinc/87/68/13/388876813.db2.gz KWUAOYYOHFRLKX-STQMWFEESA-N 1 0 281.400 0.845 50 0 CCAARO C[C@H](C(=O)NCC[N@@H+]1CCCC[C@H]1C)n1cncn1 ZINC000046861114 388877075 /nfs/dbraw/zinc/87/70/75/388877075.db2.gz YRGIZULIYCBQPC-VXGBXAGGSA-N 1 0 265.361 0.830 50 0 CCAARO CC(C)[NH+]1CCN(CCCSc2nnnn2C)CC1 ZINC000188209608 388918451 /nfs/dbraw/zinc/91/84/51/388918451.db2.gz MQJAYXLDQLKLPY-UHFFFAOYSA-N 1 0 284.433 0.718 50 0 CCAARO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CC[C@@H](c2ccccc2)C1 ZINC000050600247 388926511 /nfs/dbraw/zinc/92/65/11/388926511.db2.gz CSVVWRHYVBECOO-RDBSUJKOSA-N 1 0 260.337 0.725 50 0 CCAARO NC(=O)NC(=O)CC[N@H+](C[C@H]1CCCO1)C[C@@H]1CCCO1 ZINC000052850233 388927307 /nfs/dbraw/zinc/92/73/07/388927307.db2.gz RDGBHVYQSZMCQF-TXEJJXNPSA-N 1 0 299.371 0.231 50 0 CCAARO Cc1cnc(N2CC[C@](O)(C[NH+](C)C)C2)nc1N(C)C ZINC000072478905 388965649 /nfs/dbraw/zinc/96/56/49/388965649.db2.gz HGRUXFGIJGTLGF-AWEZNQCLSA-N 1 0 279.388 0.354 50 0 CCAARO O=C([C@@H]1CCOC1)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000066917923 388946560 /nfs/dbraw/zinc/94/65/60/388946560.db2.gz AZOYNWBEASSHCZ-CQSZACIVSA-N 1 0 282.384 0.594 50 0 CCAARO CC1(C)C(C(=O)NC[C@H]2CC[N@@H+](C(CO)CO)C2)C1(C)C ZINC000067695408 388947638 /nfs/dbraw/zinc/94/76/38/388947638.db2.gz NVGCJJPIBVKAJB-LLVKDONJSA-N 1 0 298.427 0.460 50 0 CCAARO CC(=O)Nc1ccc(CN2C[C@H]3NC(=O)CO[C@H]3C2)cc1 ZINC000067897032 388947648 /nfs/dbraw/zinc/94/76/48/388947648.db2.gz YVTFFPUZEBGHEO-KGLIPLIRSA-N 1 0 289.335 0.344 50 0 biogenic,in-vitro CCAARO CCOC(=O)N1CCN(C(=O)[C@H](C(C)C)[NH+](C)C)CC1 ZINC000079092708 388993760 /nfs/dbraw/zinc/99/37/60/388993760.db2.gz GCRSGKPYEPYSIY-LBPRGKRZSA-N 1 0 285.388 0.873 50 0 CCAARO CC(C)[N@H+](C)CCNC(=O)C(=O)Nc1cccnc1 ZINC000096410747 389060516 /nfs/dbraw/zinc/06/05/16/389060516.db2.gz LCPOGFFOCXDFDQ-UHFFFAOYSA-N 1 0 264.329 0.477 50 0 CCAARO CN(C)c1cccc(C[N@H+](C)CCN2C(=O)CNC2=O)c1 ZINC000095442004 389042289 /nfs/dbraw/zinc/04/22/89/389042289.db2.gz RRFCDOFIZWYLTC-UHFFFAOYSA-N 1 0 290.367 0.736 50 0 CCAARO CC(C)C[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 ZINC000095960003 389044051 /nfs/dbraw/zinc/04/40/51/389044051.db2.gz NTLNLMIHVPZLAZ-RYUDHWBXSA-N 1 0 260.403 0.493 50 0 CCAARO Cc1ncsc1CN(C)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000111668870 389111659 /nfs/dbraw/zinc/11/16/59/389111659.db2.gz YBIRMDWRRJSTPX-VIFPVBQESA-N 1 0 255.343 0.398 50 0 CCAARO O=C(C1Cc2ccccc2C1)N1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000318837432 389121121 /nfs/dbraw/zinc/12/11/21/389121121.db2.gz GDKZFFCNYFDTTG-KRWDZBQOSA-N 1 0 299.418 0.908 50 0 CCAARO C[C@@H]1CN(C(=O)Cc2csc(-c3nc[nH]n3)n2)CC[NH2+]1 ZINC000237598509 389191759 /nfs/dbraw/zinc/19/17/59/389191759.db2.gz UKXPPRKMMRETIG-MRVPVSSYSA-N 1 0 292.368 0.291 50 0 CCAARO O=C([C@H]1CCC[NH2+]1)N1CC[C@@](O)(C(F)(F)F)C1 ZINC000261547887 389271442 /nfs/dbraw/zinc/27/14/42/389271442.db2.gz IUZFQMBRZIYVDT-APPZFPTMSA-N 1 0 252.236 0.264 50 0 CCAARO O=C(NC[C@@H](O)c1ccccc1Cl)[C@@H]1C[NH2+]CCO1 ZINC000151447765 389277483 /nfs/dbraw/zinc/27/74/83/389277483.db2.gz DQXGSVPTYVVZMO-NEPJUHHUSA-N 1 0 284.743 0.478 50 0 CCAARO CC(C)n1ncc2cc(C(=O)NCC3C[NH2+]C3)cnc21 ZINC000262036319 389280652 /nfs/dbraw/zinc/28/06/52/389280652.db2.gz QMLVTLOPQSSSOO-UHFFFAOYSA-N 1 0 273.340 0.961 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2CCN(C)C(=O)C2)C[C@H](C)[NH2+]1 ZINC000153915326 389309257 /nfs/dbraw/zinc/30/92/57/389309257.db2.gz YMIINHOWGYUTAM-OUAUKWLOSA-N 1 0 253.346 0.064 50 0 CCAARO CCOC(=O)[C@H](CC(=O)N(C)CC[N@H+](C)C1CC1)C(C)=O ZINC000408518013 389372817 /nfs/dbraw/zinc/37/28/17/389372817.db2.gz RQZFLKGSZHDXAV-CYBMUJFWSA-N 1 0 298.383 0.697 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)COCc1nccn1C ZINC000408517948 389373121 /nfs/dbraw/zinc/37/31/21/389373121.db2.gz QGTKFIZPUNBYTE-UHFFFAOYSA-N 1 0 280.372 0.489 50 0 CCAARO C1C[C@H]([N@@H+]2CCC[C@@H](N3CCOCC3)CC2)CO1 ZINC000408522768 389373569 /nfs/dbraw/zinc/37/35/69/389373569.db2.gz DDMJGNVFLIKMMP-KGLIPLIRSA-N 1 0 254.374 0.962 50 0 CCAARO C1C[C@@H]([N@@H+]2CCC[C@H](N3CCOCC3)CC2)CO1 ZINC000408522769 389373721 /nfs/dbraw/zinc/37/37/21/389373721.db2.gz DDMJGNVFLIKMMP-UONOGXRCSA-N 1 0 254.374 0.962 50 0 CCAARO C[N@@H+]1CCN(C(=O)[C@@H]2CCCCC(=O)N2)CC1(C)C ZINC000408524114 389374338 /nfs/dbraw/zinc/37/43/38/389374338.db2.gz XYBDIRSIENOFLO-NSHDSACASA-N 1 0 267.373 0.598 50 0 CCAARO O=C(NCC1(c2ccc(F)cc2)CC1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000269211152 389408098 /nfs/dbraw/zinc/40/80/98/389408098.db2.gz AWSXIVJDBYAGFJ-STQMWFEESA-N 1 0 278.327 0.696 50 0 CCAARO [NH3+]C1(CNC(=O)N2CC(=O)N[C@@H]3CCCC[C@H]32)CCC1 ZINC000333749682 389442458 /nfs/dbraw/zinc/44/24/58/389442458.db2.gz YUJBVEBBNKOAAK-GHMZBOCLSA-N 1 0 280.372 0.320 50 0 CCAARO CN(C)C(=O)N1CCN(C(=O)[C@H]2CCCC[C@@]2(C)[NH3+])CC1 ZINC000335937624 389616692 /nfs/dbraw/zinc/61/66/92/389616692.db2.gz SLBKAROGXYLIBN-IUODEOHRSA-N 1 0 296.415 0.720 50 0 CCAARO O=C(NCc1ccccc1)NC[C@@H]1CC[NH2+]C[C@H]1O ZINC000426361180 389664012 /nfs/dbraw/zinc/66/40/12/389664012.db2.gz FGNJZTNVWUUQQH-QWHCGFSZSA-N 1 0 263.341 0.456 50 0 CCAARO CC(C)C(=O)N1CCn2nc(C[NH2+][C@H]3CCOC3)cc2C1 ZINC000426382900 389664802 /nfs/dbraw/zinc/66/48/02/389664802.db2.gz JVCBQRQBIDPGFL-LBPRGKRZSA-N 1 0 292.383 0.760 50 0 CCAARO Cc1cc(C)nc(CCNC(=O)[C@@H](C)[NH+](C)C)n1 ZINC000426405749 389665352 /nfs/dbraw/zinc/66/53/52/389665352.db2.gz QFEFHIBUTSAIJZ-LLVKDONJSA-N 1 0 250.346 0.702 50 0 CCAARO Cc1cc(C)nc(CCNC(=O)[C@H](C)[NH+](C)C)n1 ZINC000426405750 389665663 /nfs/dbraw/zinc/66/56/63/389665663.db2.gz QFEFHIBUTSAIJZ-NSHDSACASA-N 1 0 250.346 0.702 50 0 CCAARO CC[N@@H+]1CCC[C@H](CN(C)C(=O)Cn2ccnn2)C1 ZINC000426527700 389672164 /nfs/dbraw/zinc/67/21/64/389672164.db2.gz GUJDODBJZPWNML-GFCCVEGCSA-N 1 0 265.361 0.468 50 0 CCAARO O=C(NCc1cccs1)N1C[C@@H]2[NH2+]CCO[C@H]2C1 ZINC000426615607 389674234 /nfs/dbraw/zinc/67/42/34/389674234.db2.gz XEQUAARXPSYMSA-QWRGUYRKSA-N 1 0 267.354 0.630 50 0 CCAARO COCc1noc(CNC(=O)[C@H](C)[NH+]2CCCCC2)n1 ZINC000426612949 389674427 /nfs/dbraw/zinc/67/44/27/389674427.db2.gz SPEGNGJKKGIDAY-JTQLQIEISA-N 1 0 282.344 0.707 50 0 CCAARO O=C(NCc1ccc(O)cc1)NC[C@@H](O)C[NH+]1CCCC1 ZINC000426628784 389675280 /nfs/dbraw/zinc/67/52/80/389675280.db2.gz PEZQPBYNFSFMRK-CQSZACIVSA-N 1 0 293.367 0.648 50 0 CCAARO Cc1nc(CN2CCO[C@@H](CC[NH3+])C2)n(C)c1C ZINC000426674159 389675746 /nfs/dbraw/zinc/67/57/46/389675746.db2.gz IFHGXVZWNBRFAS-LBPRGKRZSA-N 1 0 252.362 0.587 50 0 CCAARO C[C@@H](C(=O)NCCc1ncnn1C)[NH+]1CCCCC1 ZINC000426662634 389676428 /nfs/dbraw/zinc/67/64/28/389676428.db2.gz ZXQHLNSKJGNHTM-NSHDSACASA-N 1 0 265.361 0.348 50 0 CCAARO CC(C)(C(=O)NCCc1nc(N)cc(=O)[nH]1)[NH+]1CCCC1 ZINC000426712321 389677799 /nfs/dbraw/zinc/67/77/99/389677799.db2.gz ZWANMIKBMQIBPM-UHFFFAOYSA-N 1 0 293.371 0.298 50 0 CCAARO COCC[N@@H+]1CCC[C@H](NC(=O)c2ccn(C)c(=O)c2)C1 ZINC000398982813 389787731 /nfs/dbraw/zinc/78/77/31/389787731.db2.gz BZAYTLKWRZNUEH-ZDUSSCGKSA-N 1 0 293.367 0.226 50 0 CCAARO CN(Cc1ccon1)C(=O)[C@H]1CC(=O)N(CC[NH+](C)C)C1 ZINC000095380912 184959874 /nfs/dbraw/zinc/95/98/74/184959874.db2.gz ZEFNSNNEDGKTDG-NSHDSACASA-N 1 0 294.355 0.043 50 0 CCAARO COC(=O)[C@@H](O)C1CCN(CC[NH+]2CCCCC2)CC1 ZINC000095432446 184982231 /nfs/dbraw/zinc/98/22/31/184982231.db2.gz YWVHCHXLRQHGAQ-AWEZNQCLSA-N 1 0 284.400 0.718 50 0 CCAARO C[NH+](C)[C@H]1CN(C(=O)c2ccncc2Cl)C[C@@H]1O ZINC000567177611 390677784 /nfs/dbraw/zinc/67/77/84/390677784.db2.gz MFGZBLLWNCYFHV-QWRGUYRKSA-N 1 0 269.732 0.482 50 0 CCAARO C[C@H](C[NH3+])N(C)C(=O)c1cc(N2CCNC2=O)ccc1F ZINC000237637243 131049880 /nfs/dbraw/zinc/04/98/80/131049880.db2.gz TXNVTGBMZCAFFB-SECBINFHSA-N 1 0 294.330 0.775 50 0 CCAARO Cc1ncc(S(=O)(=O)N[C@H]2C[NH2+]CC[C@@H]2C)s1 ZINC000262740041 131257288 /nfs/dbraw/zinc/25/72/88/131257288.db2.gz BUBWPENVCVNITF-CBAPKCEASA-N 1 0 275.399 0.728 50 0 CCAARO CC[NH+](CC)CC(=O)N1CCN(c2ncc(F)cn2)CC1 ZINC000269442622 132171626 /nfs/dbraw/zinc/17/16/26/132171626.db2.gz BMMAUYMOPKXWCA-UHFFFAOYSA-N 1 0 295.362 0.606 50 0 CCAARO Cc1nc(N2CCC(N3CCOC3=O)CC2)cc(N)[nH+]1 ZINC000091725332 135073178 /nfs/dbraw/zinc/07/31/78/135073178.db2.gz NUADPHHMMFLXAD-UHFFFAOYSA-N 1 0 277.328 0.788 50 0 CCAARO O=S(=O)(N[C@H]1CC[NH2+]C1)c1cccc2cnccc21 ZINC000006745127 397371633 /nfs/dbraw/zinc/37/16/33/397371633.db2.gz DPOHKNPOBZVTBK-NSHDSACASA-N 1 0 277.349 0.875 50 0 CCAARO C[C@H]1CN(C(=O)[C@H]([NH3+])C2CCOCC2)CC(C)(C)O1 ZINC000261603809 143929064 /nfs/dbraw/zinc/92/90/64/143929064.db2.gz AHHJXCPSXFXMDD-CMPLNLGQSA-N 1 0 270.373 0.766 50 0 CCAARO Cc1cnn(CC[N@@H+]2CCC[C@@H](n3cc(CO)nn3)C2)c1 ZINC000549832559 286101002 /nfs/dbraw/zinc/10/10/02/286101002.db2.gz JCYRYAQRBJVQKY-CQSZACIVSA-N 1 0 290.371 0.612 50 0 CCAARO C[C@@H](O)c1cc2n(n1)CCCN(C(=O)C[NH+](C)C)C2 ZINC000220388499 287116020 /nfs/dbraw/zinc/11/60/20/287116020.db2.gz RHERFVQBYVPZFK-SNVBAGLBSA-N 1 0 266.345 0.230 50 0 CCAARO CN(Cc1ccco1)C(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000006533372 170211381 /nfs/dbraw/zinc/21/13/81/170211381.db2.gz LMMMESJRFUVMHQ-UHFFFAOYSA-N 1 0 293.352 0.985 50 0 CCAARO COc1ccc(CC(=O)NCC[NH+](C)C)cc1OC ZINC000010111506 170397681 /nfs/dbraw/zinc/39/76/81/170397681.db2.gz STOMROXUDOLZSG-UHFFFAOYSA-N 1 0 266.341 0.924 50 0 CCAARO CC[C@H]1CCCC[N@@H+]1CC(=O)N1CCC(C(N)=O)CC1 ZINC000048418964 411658848 /nfs/dbraw/zinc/65/88/48/411658848.db2.gz HUAPLHCFCXZACY-ZDUSSCGKSA-N 1 0 281.400 0.975 50 0 CCAARO Cc1cc(C(=O)N2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)nc(N)n1 ZINC000534574457 411827583 /nfs/dbraw/zinc/82/75/83/411827583.db2.gz JBKFTRDLFXPQNS-SKWLPYGWSA-N 1 0 273.340 0.190 50 0 CCAARO CNc1nc(C(=O)N[C@H]2C[N@@H+](C(C)C)C[C@@H]2OC)cs1 ZINC000584896371 411834855 /nfs/dbraw/zinc/83/48/55/411834855.db2.gz BMUNYLOCTXQMIU-ONGXEEELSA-N 1 0 298.412 1.022 50 0 CCAARO CS(=O)(=O)c1cccc(C(=O)NCCC[NH3+])c1 ZINC000019439880 170801795 /nfs/dbraw/zinc/80/17/95/170801795.db2.gz HQNAYNYXJPSTMO-UHFFFAOYSA-N 1 0 256.327 0.169 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCc2sccc2C1 ZINC000020433849 171198856 /nfs/dbraw/zinc/19/88/56/171198856.db2.gz ZKGHUYBRERDDRE-ZJUUUORDSA-N 1 0 252.339 0.356 50 0 CCAARO OCC[C@@H]1C[N@H+](CCO)CCN1Cc1ccc(F)cc1 ZINC000020538980 171241637 /nfs/dbraw/zinc/24/16/37/171241637.db2.gz WSMBXLXLBSGIPB-OAHLLOKOSA-N 1 0 282.359 0.687 50 0 CCAARO C[NH+](C)CCNC(=O)[C@@H]1CCN(c2ccc(F)cc2)C1=O ZINC000021642840 171317807 /nfs/dbraw/zinc/31/78/07/171317807.db2.gz YYPXDPFVTURMHU-ZDUSSCGKSA-N 1 0 293.342 0.856 50 0 CCAARO C[NH+]1CCN(C[C@H](O)COc2ccc(F)cc2)CC1 ZINC000022467737 171388983 /nfs/dbraw/zinc/38/89/83/171388983.db2.gz JIKWHLHWBFHJBK-ZDUSSCGKSA-N 1 0 268.332 0.813 50 0 CCAARO COCCNc1nc(SC)nc2c1cnn2CC[NH3+] ZINC000026421735 171483423 /nfs/dbraw/zinc/48/34/23/171483423.db2.gz STERFPAQADXELL-UHFFFAOYSA-N 1 0 282.373 0.565 50 0 CCAARO CC[NH+]1CCN([C@@H](C)c2nc(N)nc(N(C)C)n2)CC1 ZINC000027270651 171511485 /nfs/dbraw/zinc/51/14/85/171511485.db2.gz ZPAHDTLTBCTMCR-JTQLQIEISA-N 1 0 279.392 0.218 50 0 CCAARO CC(C)[NH+](CCNC(=O)CN1CSCC1=O)C(C)C ZINC000034170633 171833672 /nfs/dbraw/zinc/83/36/72/171833672.db2.gz LCTBPTLQBCVIIZ-UHFFFAOYSA-N 1 0 287.429 0.754 50 0 CCAARO C[NH+](C)[C@H]1CN(CCOCc2ccccc2)C[C@@H]1O ZINC000660588507 414403793 /nfs/dbraw/zinc/40/37/93/414403793.db2.gz ADJRBFLBOHUJMO-GJZGRUSLSA-N 1 0 264.369 0.810 50 0 CCAARO CC(C)(C)OC(=O)NCCOCCOCCOCC[NH3+] ZINC000038957534 174160604 /nfs/dbraw/zinc/16/06/04/174160604.db2.gz CUPBLDPRUBNAIE-UHFFFAOYSA-N 1 0 292.376 0.520 50 0 CCAARO CC[NH+](CC)CCNC(=O)c1ccc(N)cc1N ZINC000040293138 174221952 /nfs/dbraw/zinc/22/19/52/174221952.db2.gz WZJYSSVRMWQFSQ-UHFFFAOYSA-N 1 0 250.346 0.923 50 0 CCAARO O=C(C1CC[NH2+]CC1)N1CCN(CC(F)(F)F)CC1 ZINC000040835261 174417997 /nfs/dbraw/zinc/41/79/97/174417997.db2.gz WJLDVFIBWONWJP-UHFFFAOYSA-N 1 0 279.306 0.693 50 0 CCAARO O=C(NCCc1ccc(F)cc1)[C@H]1C[NH2+]CCO1 ZINC000043707482 175100375 /nfs/dbraw/zinc/10/03/75/175100375.db2.gz DKXMPFCPCKSSKR-GFCCVEGCSA-N 1 0 252.289 0.473 50 0 CCAARO C[NH+]1CCC(NC(=O)c2nnc3ccccc3n2)CC1 ZINC000046087939 175392258 /nfs/dbraw/zinc/39/22/58/175392258.db2.gz CBDIBHUTLKNMOA-UHFFFAOYSA-N 1 0 271.324 0.849 50 0 CCAARO C[C@@H](CNC(=O)Cn1ncc2ccccc2c1=O)[NH+](C)C ZINC000046271867 175395255 /nfs/dbraw/zinc/39/52/55/175395255.db2.gz NKONRBPGIPONMM-NSHDSACASA-N 1 0 288.351 0.463 50 0 CCAARO C[C@@H](Cn1cccn1)[NH2+]CCCS(=O)(=O)N(C)C ZINC000069414590 175827437 /nfs/dbraw/zinc/82/74/37/175827437.db2.gz FYKLAAICBBUPAO-NSHDSACASA-N 1 0 274.390 0.143 50 0 CCAARO C[C@@H]([NH2+]C[C@H]1CN(C)CCO1)C(=O)NC1CCC(C)CC1 ZINC000069565063 175839682 /nfs/dbraw/zinc/83/96/82/175839682.db2.gz UXWMHRVGOWBWCO-JYVUQVBGSA-N 1 0 297.443 0.990 50 0 CCAARO Cc1nnc(CN2CC[NH+](C[C@@H](O)C(C)(C)C)CC2)o1 ZINC000069655207 175845368 /nfs/dbraw/zinc/84/53/68/175845368.db2.gz QYUGCKLMQPAWTC-GFCCVEGCSA-N 1 0 282.388 0.903 50 0 CCAARO Cc1ccc(S(=O)(=O)N[C@H]2CCC[NH2+]C2)cc1C(N)=O ZINC000071397457 176151090 /nfs/dbraw/zinc/15/10/90/176151090.db2.gz QZFNXAMSSFNMED-JTQLQIEISA-N 1 0 297.380 0.124 50 0 CCAARO O=C(c1ccc2c(c1)CC[NH2+]C2)N1CCC[C@](O)(CO)C1 ZINC000072129485 176320949 /nfs/dbraw/zinc/32/09/49/176320949.db2.gz KHWUMJKVPQIMRV-MRXNPFEDSA-N 1 0 290.363 0.292 50 0 CCAARO Cc1nc2ncnn2c2ccn(CCC[NH+](C)C)c(=O)c12 ZINC000072140622 176323256 /nfs/dbraw/zinc/32/32/56/176323256.db2.gz DSNUFSSMIYARHI-UHFFFAOYSA-N 1 0 286.339 0.699 50 0 CCAARO C[NH+](C)C[C@]1(O)CCN(C(=O)CCCc2cn[nH]c2)C1 ZINC000072144484 176324101 /nfs/dbraw/zinc/32/41/01/176324101.db2.gz TXIXKAOUKFXRGA-CQSZACIVSA-N 1 0 280.372 0.257 50 0 CCAARO O=C(C[C@H]1COCC[NH2+]1)NCc1cn2ccsc2n1 ZINC000072157753 176329528 /nfs/dbraw/zinc/32/95/28/176329528.db2.gz VDHZPZPYDGUUSF-VIFPVBQESA-N 1 0 280.353 0.391 50 0 CCAARO C[NH+](C)C[C@@H]1COCCN(c2ncnc3[nH]ccc32)C1 ZINC000072169610 176332451 /nfs/dbraw/zinc/33/24/51/176332451.db2.gz SLJARMUXAFGQNA-NSHDSACASA-N 1 0 275.356 0.972 50 0 CCAARO CCN(Cc1noc(C2CCC2)n1)C(=O)[C@H]1C[NH2+]CCO1 ZINC000072171325 176332876 /nfs/dbraw/zinc/33/28/76/176332876.db2.gz XMWFGZDOVPBAPM-LLVKDONJSA-N 1 0 294.355 0.674 50 0 CCAARO O=C(CC[N@@H+]1CCC[C@H](c2cc[nH]n2)C1)N1CCOCC1 ZINC000072270693 176354331 /nfs/dbraw/zinc/35/43/31/176354331.db2.gz GKPRAPARUGYMAC-ZDUSSCGKSA-N 1 0 292.383 0.838 50 0 CCAARO O[C@]1(C[NH+]2CCCCC2)CCN(Cc2c[nH]cn2)C1 ZINC000077299664 177249838 /nfs/dbraw/zinc/24/98/38/177249838.db2.gz NBUWGNPKNLGZJW-AWEZNQCLSA-N 1 0 264.373 0.832 50 0 CCAARO Cc1ncsc1CCN(C)C[C@@]1(O)CC[NH2+]C1 ZINC000077298167 177250083 /nfs/dbraw/zinc/25/00/83/177250083.db2.gz XIJJFLBCXHGKKD-GFCCVEGCSA-N 1 0 255.387 0.650 50 0 CCAARO C[N@@H+]1CC[C@H]2CN(C(=O)c3c[nH]c(=O)c(Cl)c3)C[C@H]21 ZINC000077341202 177254614 /nfs/dbraw/zinc/25/46/14/177254614.db2.gz BKVZJIQJLSLNHW-GZMMTYOYSA-N 1 0 281.743 0.804 50 0 CCAARO O[C@]1(C[NH+]2CCCC2)CCCN(Cc2ncc[nH]2)C1 ZINC000077485442 177273793 /nfs/dbraw/zinc/27/37/93/177273793.db2.gz HZXUXGUOWYPMBZ-AWEZNQCLSA-N 1 0 264.373 0.832 50 0 CCAARO O=C(NCc1ncccn1)c1cn[nH]c1[C@@H]1CCCC[NH2+]1 ZINC000685941187 545870344 /nfs/dbraw/zinc/87/03/44/545870344.db2.gz ADBKCZQTWWAKDK-NSHDSACASA-N 1 0 286.339 0.944 50 0 CCAARO CC(C)n1ccc(Cn2cc(O[C@@H]3COC[C@@H]3[NH3+])cn2)n1 ZINC000685943444 545870776 /nfs/dbraw/zinc/87/07/76/545870776.db2.gz WRCUNPWSQNZXTL-UONOGXRCSA-N 1 0 291.355 0.814 50 0 CCAARO O=c1c2ccsc2ncn1C[C@@H]1C[NH2+]CCO1 ZINC000032516125 544419394 /nfs/dbraw/zinc/41/93/94/544419394.db2.gz AIWQUTMBOIPCRP-QMMMGPOBSA-N 1 0 251.311 0.446 50 0 CCAARO Nc1nc(NCCc2c[nH]cn2)cc(C2CC(O)C2)[nH+]1 ZINC000222414038 544819656 /nfs/dbraw/zinc/81/96/56/544819656.db2.gz XXASIYJJKFQUCR-UHFFFAOYSA-N 1 0 274.328 0.675 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)N1CCC[C@H](C)C1 ZINC000252689821 264305187 /nfs/dbraw/zinc/30/51/87/264305187.db2.gz SGWWLJFBNMMEFZ-RYUDHWBXSA-N 1 0 275.418 0.647 50 0 CCAARO CC(C)(C)[C@H](O)C[NH+]1CCN([C@@H]2CCOC2=O)CC1 ZINC000069629940 275531815 /nfs/dbraw/zinc/53/18/15/275531815.db2.gz IPALHIWSELUFHC-VXGBXAGGSA-N 1 0 270.373 0.327 50 0 CCAARO CNS(=O)(=O)c1ccccc1N1CC[NH2+]CC1 ZINC000035353423 277037856 /nfs/dbraw/zinc/03/78/56/277037856.db2.gz KTDKRNSUMFUILS-UHFFFAOYSA-N 1 0 255.343 0.004 50 0 CCAARO CN1CCN(S(=O)(=O)c2ccccc2C[NH3+])CC1 ZINC000022172839 277110242 /nfs/dbraw/zinc/11/02/42/277110242.db2.gz WXMIOOYURPGNME-UHFFFAOYSA-N 1 0 269.370 0.081 50 0 CCAARO CC(C)(C)NC(=O)N1CC[NH+](C[C@H](O)C2CC2)CC1 ZINC000085466763 277168407 /nfs/dbraw/zinc/16/84/07/277168407.db2.gz TVSIAAKCXQZFCK-LBPRGKRZSA-N 1 0 269.389 0.883 50 0 CCAARO C[NH2+]C[C@H]1CCCN1C(=O)c1ccc(N(C)C)nc1 ZINC000237256454 277284993 /nfs/dbraw/zinc/28/49/93/277284993.db2.gz QYNAKSXPLBMPMM-GFCCVEGCSA-N 1 0 262.357 0.972 50 0 CCAARO COC(=O)CN1CCC[N@H+](CC2(O)CCCCC2)CC1 ZINC000096483384 277321300 /nfs/dbraw/zinc/32/13/00/277321300.db2.gz IFOSIOHXDXNYQJ-UHFFFAOYSA-N 1 0 284.400 0.862 50 0 CCAARO C[C@@H]1CCCN(C(=O)c2ccc(C(N)=O)nc2)[C@@H]1C[NH3+] ZINC000156972636 277693738 /nfs/dbraw/zinc/69/37/38/277693738.db2.gz SJQODZLRMVMNHS-BXKDBHETSA-N 1 0 276.340 0.380 50 0 CCAARO C[C@H]1CCCN(C(=O)c2ccc(C(N)=O)nc2)[C@@H]1C[NH3+] ZINC000156972799 278340593 /nfs/dbraw/zinc/34/05/93/278340593.db2.gz SJQODZLRMVMNHS-JOYOIKCWSA-N 1 0 276.340 0.380 50 0 CCAARO CCC(CC)C[NH2+]CC1(O)CCS(=O)(=O)CC1 ZINC000104314146 278593997 /nfs/dbraw/zinc/59/39/97/278593997.db2.gz BGTYTKAUAGWGBZ-UHFFFAOYSA-N 1 0 263.403 0.952 50 0 CCAARO CC(C)[C@@H](CNC(=O)[C@H]1CCS(=O)(=O)C1)[NH+](C)C ZINC000042031098 279850295 /nfs/dbraw/zinc/85/02/95/279850295.db2.gz JLNDXZFCJTUFQK-WDEREUQCSA-N 1 0 276.402 0.124 50 0 CCAARO C[C@H]([NH3+])[C@H]1CCCCN1C(=O)c1cccn(C)c1=O ZINC000269193695 289791207 /nfs/dbraw/zinc/79/12/07/289791207.db2.gz RXJRGFVUDHOFKX-CMPLNLGQSA-N 1 0 263.341 0.727 50 0 CCAARO Cc1cnn([C@H](C)[C@H](C)[NH2+]CCCNS(C)(=O)=O)c1 ZINC000071882193 293006059 /nfs/dbraw/zinc/00/60/59/293006059.db2.gz ZUBKQTSSDCZYOG-NWDGAFQWSA-N 1 0 288.417 0.670 50 0 CCAARO [NH3+][C@@H]1CCC[C@@H]1C(=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000237908488 295306298 /nfs/dbraw/zinc/30/62/98/295306298.db2.gz CGLXYUOAHSHVAI-FRRDWIJNSA-N 1 0 277.372 0.644 50 0 CCAARO [NH3+][C@@H]1CC[C@@H]1NC(=O)CN1CCOc2ccccc2C1 ZINC000072166746 295320143 /nfs/dbraw/zinc/32/01/43/295320143.db2.gz RRBPWDAUYBAQGD-OLZOCXBDSA-N 1 0 275.352 0.487 50 0 CCAARO Cc1ccc([C@H](CNC2=[NH+]CCN2)N2CCOCC2)o1 ZINC000069777705 301797605 /nfs/dbraw/zinc/79/76/05/301797605.db2.gz ZWVSXPIPFMTXBD-LBPRGKRZSA-N 1 0 278.356 0.510 50 0 CCAARO Cc1cc(C)n(CCCC(=O)N2C[C@@H]3[NH2+]CCO[C@H]3C2)n1 ZINC000534576032 328309738 /nfs/dbraw/zinc/30/97/38/328309738.db2.gz FURDLUQWVJCFRI-KBPBESRZSA-N 1 0 292.383 0.479 50 0 CCAARO Cc1nc(CC(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)cs1 ZINC000534584164 328311331 /nfs/dbraw/zinc/31/13/31/328311331.db2.gz OQQGRDOVSIFTGN-STQMWFEESA-N 1 0 295.408 0.973 50 0 CCAARO COc1cc(C(=O)NC[C@@H]2CC[NH2+]C[C@H]2O)ccc1F ZINC000534585408 328315060 /nfs/dbraw/zinc/31/50/60/328315060.db2.gz MFEVDVCIUBPSQQ-CMPLNLGQSA-N 1 0 282.315 0.535 50 0 CCAARO O=C(c1ccoc1)N1CCCN(C(=O)[C@@H]2C=CC[NH2+]2)CC1 ZINC000534588815 328316847 /nfs/dbraw/zinc/31/68/47/328316847.db2.gz LATKAVQKMFIQSF-ZDUSSCGKSA-N 1 0 289.335 0.482 50 0 CCAARO O=C(NC[C@@H]1CC[NH2+]C[C@H]1O)c1ccncc1Cl ZINC000534646003 328332597 /nfs/dbraw/zinc/33/25/97/328332597.db2.gz RZGYFPXTONLEIM-GZMMTYOYSA-N 1 0 269.732 0.435 50 0 CCAARO C[C@H](Cn1cncn1)[NH2+]CC1(Cn2cccn2)CC1 ZINC000534652385 328337896 /nfs/dbraw/zinc/33/78/96/328337896.db2.gz NZANFPAZBMJNCI-GFCCVEGCSA-N 1 0 260.345 0.933 50 0 CCAARO O=C(N[C@@H]1C[NH2+]C[C@H]1O)c1ccc(-c2cc[nH]n2)cc1 ZINC000534648708 328343756 /nfs/dbraw/zinc/34/37/56/328343756.db2.gz GVHFHNBDCIYSFN-CHWSQXEVSA-N 1 0 272.308 0.139 50 0 CCAARO Cc1ncn(C)c1C(=O)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000534659657 328342327 /nfs/dbraw/zinc/34/23/27/328342327.db2.gz MCAXFYFXTNGNFU-BKUVIOGVSA-N 1 0 260.341 0.551 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)Cc1n[nH]c2ccccc12 ZINC000534656606 328340123 /nfs/dbraw/zinc/34/01/23/328340123.db2.gz LIRLZVBZAGHYDS-STQMWFEESA-N 1 0 274.324 0.208 50 0 CCAARO CCOC(=O)N1CCN(C(=O)C[C@@H]2CC[NH2+]C2)CC1 ZINC000089745792 328448845 /nfs/dbraw/zinc/44/88/45/328448845.db2.gz GOXUJQWOSQSYMW-NSHDSACASA-N 1 0 269.345 0.287 50 0 CCAARO CCC[C@H]1CN(C(=O)[C@H](C)[NH3+])CCN1CCOC ZINC000195554971 336056149 /nfs/dbraw/zinc/05/61/49/336056149.db2.gz CCLRZWXFQFMPBR-RYUDHWBXSA-N 1 0 257.378 0.293 50 0 CCAARO Cc1ccn(CCC(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+](C)C)n1 ZINC000222850866 534342161 /nfs/dbraw/zinc/34/21/61/534342161.db2.gz JULZJKIRSSNMBN-FAAHXZRKSA-N 1 0 292.383 0.415 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)[C@]2(C)CC[NH2+]C2)C1 ZINC000062895699 519688900 /nfs/dbraw/zinc/68/89/00/519688900.db2.gz USJLXTIMYHEDAE-DGCLKSJQSA-N 1 0 253.346 0.113 50 0 CCAARO COc1cc(C[NH3+])ccc1OCCN1CCOCC1 ZINC000004988683 522367069 /nfs/dbraw/zinc/36/70/69/522367069.db2.gz VATBCCNSLJVSFN-UHFFFAOYSA-N 1 0 266.341 0.865 50 0 CCAARO COc1ccc(CN(C)C(=O)[C@@H]2C[NH2+]CCN2C)cc1C ZINC000585136613 545102719 /nfs/dbraw/zinc/10/27/19/545102719.db2.gz MYSPKIHXLNIRFU-AWEZNQCLSA-N 1 0 291.395 0.866 50 0 CCAARO CC[NH2+][C@H](C)CNC(=O)N[C@@H]1C[C@@H]2CCCCN2C1=O ZINC000418283394 528414949 /nfs/dbraw/zinc/41/49/49/528414949.db2.gz ROGDPSPZWQIUHX-GRYCIOLGSA-N 1 0 282.388 0.437 50 0 CCAARO CCNc1ncc(CN2CCO[C@@H](CC[NH3+])C2)cn1 ZINC000097805786 528448697 /nfs/dbraw/zinc/44/86/97/528448697.db2.gz QDPGMNOKBHWXIL-LBPRGKRZSA-N 1 0 265.361 0.458 50 0 CCAARO O=C(C[NH+]1CCCC1)NCCCc1nnc2ccccn21 ZINC000670444707 545235535 /nfs/dbraw/zinc/23/55/35/545235535.db2.gz ZAKQSUYQVTWSLP-UHFFFAOYSA-N 1 0 287.367 0.874 50 0 CCAARO O=C(NCCN1CC[NH2+]CC1)c1onc2c1CCCC2 ZINC000670445402 545235605 /nfs/dbraw/zinc/23/56/05/545235605.db2.gz HYIPNSVUFOCKQH-UHFFFAOYSA-N 1 0 278.356 0.188 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CCCN1CCCC1=O ZINC000670450514 545235884 /nfs/dbraw/zinc/23/58/84/545235884.db2.gz FIYZTQGWGNOHIU-STQMWFEESA-N 1 0 297.399 0.224 50 0 CCAARO Cn1cc(CCC(=O)NCC[N@@H+]2CCCC[C@H]2CO)cn1 ZINC000670452210 545236127 /nfs/dbraw/zinc/23/61/27/545236127.db2.gz HNKJIVKNBQUMEE-AWEZNQCLSA-N 1 0 294.399 0.316 50 0 CCAARO Cc1cccc(NC(=O)CCNC(=O)[C@@H]2CC[NH2+]2)c1 ZINC000670455283 545236385 /nfs/dbraw/zinc/23/63/85/545236385.db2.gz DJEUTFOCQCYIOI-LBPRGKRZSA-N 1 0 261.325 0.802 50 0 CCAARO C[C@H](CCn1cccn1)[NH2+]CCc1noc(CO)n1 ZINC000670459539 545236777 /nfs/dbraw/zinc/23/67/77/545236777.db2.gz DNTRHUHPWPRNHE-SNVBAGLBSA-N 1 0 265.317 0.369 50 0 CCAARO CC[NH+]1CCN(CC(=O)N(C)Cc2ccoc2)CC1 ZINC000344116222 535650088 /nfs/dbraw/zinc/65/00/88/535650088.db2.gz SCDIKILUMPAYBB-UHFFFAOYSA-N 1 0 265.357 0.876 50 0 CCAARO Cc1cc(C(=O)NCCCN2CCC[N@@H+](C)CC2)ncn1 ZINC000677552128 545368301 /nfs/dbraw/zinc/36/83/01/545368301.db2.gz QMUHFRDFKCWANR-UHFFFAOYSA-N 1 0 291.399 0.542 50 0 CCAARO CCc1cnc(N)nc1N1CCC([NH+]2CCOCC2)CC1 ZINC000092061994 536057081 /nfs/dbraw/zinc/05/70/81/536057081.db2.gz AUCXXCFSHSCRGR-UHFFFAOYSA-N 1 0 291.399 0.922 50 0 CCAARO C[NH2+][C@H](C(=O)N1CCOC(C)(C)C1)c1cnn(C)c1 ZINC000262282463 536379745 /nfs/dbraw/zinc/37/97/45/536379745.db2.gz XIMOPZBZHCRCDV-NSHDSACASA-N 1 0 266.345 0.318 50 0 CCAARO COCCOc1ccc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000237144070 536627013 /nfs/dbraw/zinc/62/70/13/536627013.db2.gz QWQOLUOOQKQVDP-GXTWGEPZSA-N 1 0 294.351 0.051 50 0 CCAARO CC1=C(C(=O)NCCC[N@@H+]2CCC[C@H](CO)C2)OCCO1 ZINC000952992185 614949401 /nfs/dbraw/zinc/94/94/01/614949401.db2.gz ZUEVUJYFFVQAKL-ZDUSSCGKSA-N 1 0 298.383 0.475 50 0 CCAARO CCOCC[NH+]1CCC(CNC(=O)c2ccnnc2)CC1 ZINC000952984637 615252078 /nfs/dbraw/zinc/25/20/78/615252078.db2.gz XRFUJMCVZUSCQS-UHFFFAOYSA-N 1 0 292.383 0.955 50 0 CCAARO CCn1ncnc1CNCCNc1cc[nH+]cc1C ZINC000952982817 615736895 /nfs/dbraw/zinc/73/68/95/615736895.db2.gz COFGYTNWAZGLGT-UHFFFAOYSA-N 1 0 260.345 0.625 50 0 CCAARO CCn1ccc(CNCC[N@@H+]2CCCC[C@@H]2CO)n1 ZINC000952991229 616031761 /nfs/dbraw/zinc/03/17/61/616031761.db2.gz VBJKMGIMLWLIPT-CQSZACIVSA-N 1 0 266.389 0.839 50 0 CCAARO COC[C@@H]1CN(C(=O)NCC2([NH+](C)C)CC2)C[C@H](C)O1 ZINC000864094329 616960480 /nfs/dbraw/zinc/96/04/80/616960480.db2.gz QUVRQKVNWKVHAR-RYUDHWBXSA-N 1 0 285.388 0.526 50 0 CCAARO COCCc1nc(C2CC[NH+](C)CC2)cc(=O)[nH]1 ZINC000023506897 623493625 /nfs/dbraw/zinc/49/36/25/623493625.db2.gz KKMWYWUJZQBJHP-UHFFFAOYSA-N 1 0 251.330 0.768 50 0 CCAARO C[C@@H]1CC[NH2+][C@H](C)[C@H]1NC(=O)/C=C/c1cncn1C ZINC000888096664 631290892 /nfs/dbraw/zinc/29/08/92/631290892.db2.gz NYKOPPSRTWSQBF-AMTWIHMVSA-N 1 0 262.357 0.936 50 0 CCAARO [NH3+]CCNC(=O)[C@H](O)Cc1cccc(C(F)(F)F)c1 ZINC000864092682 645171839 /nfs/dbraw/zinc/17/18/39/645171839.db2.gz TZOWTMLCKRJAEH-SNVBAGLBSA-N 1 0 276.258 0.684 50 0 CCAARO [NH3+][C@H]1CCCCCN(C[C@@H](O)Cn2cccn2)C1 ZINC000864097253 645172765 /nfs/dbraw/zinc/17/27/65/645172765.db2.gz QZNZPXZKJVYUSV-QWHCGFSZSA-N 1 0 252.362 0.447 50 0 CCAARO C[C@H](Cn1cncn1)C(=O)N1CC([NH+]2CCCCC2)C1 ZINC000952962833 649613271 /nfs/dbraw/zinc/61/32/71/649613271.db2.gz HKKBXTVUDVZHFO-GFCCVEGCSA-N 1 0 277.372 0.611 50 0 CCAARO O=C(c1cncc(=O)[nH]1)N1CCCC[C@H]1C[NH+]1CCCC1 ZINC000426705649 812984351 /nfs/dbraw/zinc/98/43/51/812984351.db2.gz IBQPKCANKJMPAV-LBPRGKRZSA-N 1 0 290.367 0.860 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)/C=C\c1cccc(F)c1 ZINC000704269700 819368159 /nfs/dbraw/zinc/36/81/59/819368159.db2.gz DDGXAAJQGUMIFY-QLQVPFRHSA-N 1 0 264.300 0.942 50 0 CCAARO C[NH+](C)[C@H]1CCN(C(=O)CCCN2CCCC2=O)C1 ZINC000823662648 821530078 /nfs/dbraw/zinc/53/00/78/821530078.db2.gz UOBZLPJRUADHTM-LBPRGKRZSA-N 1 0 267.373 0.552 50 0 CCAARO CN(C)[C@H]1C[N@@H+](C2CSCCSC2)C[C@@H]1O ZINC000823730039 821536567 /nfs/dbraw/zinc/53/65/67/821536567.db2.gz FJGXPCOLYPYGJC-QWRGUYRKSA-N 1 0 262.444 0.442 50 0 CCAARO C[NH+](C)[C@@H]1C[C@H]2C(=O)N3Cc4ccccc4C[C@@H]3C(=O)N2C1 ZINC000823727394 821536912 /nfs/dbraw/zinc/53/69/12/821536912.db2.gz TWLRTELCFZQGOJ-KFWWJZLASA-N 1 0 299.374 0.485 50 0 CCAARO C[NH+](C)[C@H]1CN(C(=O)c2cccc3c2CCC3=O)C[C@@H]1O ZINC000823730217 821538718 /nfs/dbraw/zinc/53/87/18/821538718.db2.gz YZEIFWGRJSTMTF-ZFWWWQNUSA-N 1 0 288.347 0.562 50 0 CCAARO CNc1nc(NCCC[NH+]2CCC(O)CC2)ncc1F ZINC000824090527 821614357 /nfs/dbraw/zinc/61/43/57/821614357.db2.gz BVJLBGHIQKSISV-UHFFFAOYSA-N 1 0 283.351 0.916 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)Cc1nonc1C ZINC000824504860 821635669 /nfs/dbraw/zinc/63/56/69/821635669.db2.gz PPYLZRVHWMVVNO-RYUDHWBXSA-N 1 0 282.344 0.144 50 0 CCAARO O=C(Cc1ccccn1)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000827854402 821705262 /nfs/dbraw/zinc/70/52/62/821705262.db2.gz WZJHFDZTLRMEAD-KBPBESRZSA-N 1 0 275.352 0.604 50 0 CCAARO C[C@@H]1CCCC[N@@H+]1CC(=O)N(C)Cc1nncn1C ZINC000827887468 821710140 /nfs/dbraw/zinc/71/01/40/821710140.db2.gz IEUQXKVQFIEYOR-LLVKDONJSA-N 1 0 265.361 0.648 50 0 CCAARO O=C(C1CCC1)N1CCC[N@H+](CCn2cnnc2)CC1 ZINC000827939158 821713724 /nfs/dbraw/zinc/71/37/24/821713724.db2.gz PCXAOZAICNFCLJ-UHFFFAOYSA-N 1 0 277.372 0.613 50 0 CCAARO CC(=O)N1CCC[C@H]1C(=O)N1[C@@H]2CC[C@H]1[C@H]1C[NH2+]C[C@H]12 ZINC000828109040 821731415 /nfs/dbraw/zinc/73/14/15/821731415.db2.gz JZTLAPUXDMOJGW-VJTDZRGJSA-N 1 0 277.368 0.206 50 0 CCAARO CCc1nccn1C[C@@H](C)[NH2+]C1CCN(CCO)CC1 ZINC000828759853 821828942 /nfs/dbraw/zinc/82/89/42/821828942.db2.gz HSRCNYZJRCMTGA-CYBMUJFWSA-N 1 0 280.416 0.880 50 0 CCAARO COC(=O)c1cncc(N2CC[C@H]([NH+](C)C)[C@H]2C)n1 ZINC000389222566 853988939 /nfs/dbraw/zinc/98/89/39/853988939.db2.gz WXANPABNSPRDFV-KOLCDFICSA-N 1 0 264.329 0.792 50 0 CCAARO CCc1nc(S(=O)(=O)N[C@H]2CC[N@@H+](CC)C2)c[nH]1 ZINC000389744475 854008461 /nfs/dbraw/zinc/00/84/61/854008461.db2.gz TZGCMMFYYBPECT-VIFPVBQESA-N 1 0 272.374 0.345 50 0 CCAARO Cc1ncc2c(c1CNC(=O)c1cn[nH]n1)CC[NH2+]C2 ZINC000072137017 854027924 /nfs/dbraw/zinc/02/79/24/854027924.db2.gz DLTPYBSGAMTUNG-UHFFFAOYSA-N 1 0 272.312 0.084 50 0 CCAARO O=C(NCCn1cnnc1)c1ccccc1[C@@H]1CC[NH2+]C1 ZINC000077392968 295657273 /nfs/dbraw/zinc/65/72/73/295657273.db2.gz SCJXNBGUQHWPKU-GFCCVEGCSA-N 1 0 285.351 0.785 50 0 CCAARO COCCn1cncc1CNC(=O)[C@H]([NH3+])C(C)C ZINC000223876784 230399173 /nfs/dbraw/zinc/39/91/73/230399173.db2.gz RJKUHKWTTBEUPV-LLVKDONJSA-N 1 0 254.334 0.129 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)Cn1c2ccccc2[nH]c1=O ZINC000124521823 187141582 /nfs/dbraw/zinc/14/15/82/187141582.db2.gz WMXULQQEWLVOCF-SNVBAGLBSA-N 1 0 274.324 0.150 50 0 CCAARO Cc1ncc(C(=O)N2C[C@H]([NH3+])[C@@H](C3CC3)C2)c(C)n1 ZINC000091907407 349478435 /nfs/dbraw/zinc/47/84/35/349478435.db2.gz GAYCXAFCRHWHQO-OLZOCXBDSA-N 1 0 260.341 0.903 50 0 CCAARO CC(C)C[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCCC1 ZINC000095960005 185043330 /nfs/dbraw/zinc/04/33/30/185043330.db2.gz NTLNLMIHVPZLAZ-NWDGAFQWSA-N 1 0 260.403 0.493 50 0 CCAARO OC[C@H]([NH2+]CC1(O)CCOCC1)c1ccccc1 ZINC000095996871 185060973 /nfs/dbraw/zinc/06/09/73/185060973.db2.gz ALIIUQZHZFVEPB-ZDUSSCGKSA-N 1 0 251.326 0.851 50 0 CCAARO CN(CCc1cccs1)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000093289729 349535745 /nfs/dbraw/zinc/53/57/45/349535745.db2.gz CQPWACNZRZYQJK-KOLCDFICSA-N 1 0 254.355 0.472 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)[C@@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000125214859 187174477 /nfs/dbraw/zinc/17/44/77/187174477.db2.gz PTQMUNLVHZBCSW-RKDXNWHRSA-N 1 0 293.289 0.218 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N[C@@H]2CC[NH2+]C[C@@H]2C)C1 ZINC000094345793 349568077 /nfs/dbraw/zinc/56/80/77/349568077.db2.gz LMCIOTHOTMDASU-GRYCIOLGSA-N 1 0 275.418 0.551 50 0 CCAARO O=C(CCCc1cn[nH]c1)NCC[N@H+]1CCC[C@H](CO)C1 ZINC000097098830 349627514 /nfs/dbraw/zinc/62/75/14/349627514.db2.gz BUCROBCBJBZCHR-AWEZNQCLSA-N 1 0 294.399 0.553 50 0 CCAARO C[NH2+]CC(=O)N1CC[C@@]2(C1)CCCN(C1CCCC1)C2=O ZINC000091830334 290638615 /nfs/dbraw/zinc/63/86/15/290638615.db2.gz IUNNWCUMCVCUPU-MRXNPFEDSA-N 1 0 293.411 0.990 50 0 CCAARO CCc1cc(C(=O)NC[C@@H](O)C[NH+]2CCCC2)cc(=O)[nH]1 ZINC000097179385 349632989 /nfs/dbraw/zinc/63/29/89/349632989.db2.gz VAPZWECCXBSRHB-CYBMUJFWSA-N 1 0 293.367 0.124 50 0 CCAARO CCc1[nH]nc(C(=O)NC[C@@H](O)C[NH+]2CCCC2)c1C ZINC000097505667 349642111 /nfs/dbraw/zinc/64/21/11/349642111.db2.gz HLWDUCLGBHUWGX-LLVKDONJSA-N 1 0 280.372 0.467 50 0 CCAARO CC(C)c1ccc(C(=O)NC[C@@H]2C[NH2+]CCO2)c(=O)n1C ZINC000097729696 349646316 /nfs/dbraw/zinc/64/63/16/349646316.db2.gz VVWMCGUBKDSACE-NSHDSACASA-N 1 0 293.367 0.227 50 0 CCAARO C[NH+](C)Cc1csc(CN2CCO[C@@H](C(N)=O)C2)c1 ZINC000097698910 349646988 /nfs/dbraw/zinc/64/69/88/349646988.db2.gz VNPPNHXEJZAVQV-GFCCVEGCSA-N 1 0 283.397 0.496 50 0 CCAARO O[C@@]1(CNCCC2=CSC3=NCCCN23)CC[NH2+]C1 ZINC000101964320 349673583 /nfs/dbraw/zinc/67/35/83/349673583.db2.gz UPXVURUMLMPJQZ-CYBMUJFWSA-N 1 0 282.413 0.340 50 0 CCAARO COc1cc[nH+]c(N2CCN(C(=O)[C@H](C)OC)CC2)c1 ZINC000104519987 349716473 /nfs/dbraw/zinc/71/64/73/349716473.db2.gz BHOFBOMJMQIJRM-NSHDSACASA-N 1 0 279.340 0.774 50 0 CCAARO CCC1(CC)[C@@H](OC)C[C@@H]1[N@H+](C)CCS(N)(=O)=O ZINC000089948125 282396482 /nfs/dbraw/zinc/39/64/82/282396482.db2.gz RVQRXHBQONLTOW-QWRGUYRKSA-N 1 0 278.418 0.800 50 0 CCAARO O=C(NC[C@@H](CCO)c1ccccc1)[C@@H]1CC[NH2+]C1 ZINC000262625125 137048532 /nfs/dbraw/zinc/04/85/32/137048532.db2.gz IOWCSIGSNKHUGH-ZIAGYGMSSA-N 1 0 262.353 0.878 50 0 CCAARO COC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)c1ccccc1 ZINC000001594008 347958130 /nfs/dbraw/zinc/95/81/30/347958130.db2.gz KAOMIKSYDXLMCD-LLVKDONJSA-N 1 0 292.339 0.221 50 0 CCAARO COc1ccc(OC)c(C[NH2+]CCOCCO)c1 ZINC000002436244 347967252 /nfs/dbraw/zinc/96/72/52/347967252.db2.gz DRCNHYDEWBHALG-UHFFFAOYSA-N 1 0 255.314 0.802 50 0 CCAARO NC(=O)[C@H](CCCC[NH3+])NC(=O)OCc1ccccc1 ZINC000002561188 347969027 /nfs/dbraw/zinc/96/90/27/347969027.db2.gz YVKFETNYOZKEGT-LBPRGKRZSA-N 1 0 279.340 0.896 50 0 CCAARO Cn1ncc(Cl)c1C(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000002767639 347972193 /nfs/dbraw/zinc/97/21/93/347972193.db2.gz IXWHZPUVYZZZKF-VIFPVBQESA-N 1 0 268.748 0.994 50 0 CCAARO Cn1nc(C(=O)NCC[NH+](C)C)cc1C(F)(F)F ZINC000002777952 347972428 /nfs/dbraw/zinc/97/24/28/347972428.db2.gz CNINHXIXBWPTIW-UHFFFAOYSA-N 1 0 264.251 0.730 50 0 CCAARO CCc1ccc(OC[C@@H](O)C[NH+](CCO)CCO)cc1 ZINC000002941471 347974715 /nfs/dbraw/zinc/97/47/15/347974715.db2.gz JHJYUQKICKVURJ-AWEZNQCLSA-N 1 0 283.368 0.275 50 0 CCAARO Cc1cc(C)cc(OC[C@H](O)C[NH+](CCO)CCO)c1 ZINC000002940833 347974948 /nfs/dbraw/zinc/97/49/48/347974948.db2.gz MUWPQNNPDWAEST-CQSZACIVSA-N 1 0 283.368 0.330 50 0 CCAARO O=C(/C=C/c1ccc2c(c1)OCO2)N1CC[NH2+]CC1 ZINC000019487652 348063814 /nfs/dbraw/zinc/06/38/14/348063814.db2.gz UMELPSILMBTLEF-DUXPYHPUSA-N 1 0 260.293 0.860 50 0 CCAARO COc1cccc(CN2CC[NH+](CCO)CC2)c1 ZINC000019606765 348065905 /nfs/dbraw/zinc/06/59/05/348065905.db2.gz FTFQBWWXSDEJML-UHFFFAOYSA-N 1 0 250.342 0.805 50 0 CCAARO Cc1cc(S(=O)(=O)N(C)C[C@H](O)C[NH3+])ccc1Cl ZINC000019685589 348067215 /nfs/dbraw/zinc/06/72/15/348067215.db2.gz SZWCPFCNDUQPBH-SECBINFHSA-N 1 0 292.788 0.589 50 0 CCAARO Cc1ccc(S(=O)(=O)N(C)C[C@@H](O)C[NH3+])cc1C ZINC000019685540 348067430 /nfs/dbraw/zinc/06/74/30/348067430.db2.gz FZINSGZJMPUYJX-NSHDSACASA-N 1 0 272.370 0.244 50 0 CCAARO [NH3+][C@H]1CCCN(S(=O)(=O)c2cccc(F)c2)C1 ZINC000019874280 348073346 /nfs/dbraw/zinc/07/33/46/348073346.db2.gz BQNNMADJSXCMEN-JTQLQIEISA-N 1 0 258.318 0.938 50 0 CCAARO Cc1nnc(=O)[nH]c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000019911802 348074080 /nfs/dbraw/zinc/07/40/80/348074080.db2.gz DJERFYPDMSDHNC-UHFFFAOYSA-N 1 0 285.351 0.796 50 0 CCAARO Cc1cc(N2CC[NH+](C(C)C)CC2)n2ncnc2n1 ZINC000026712436 348094936 /nfs/dbraw/zinc/09/49/36/348094936.db2.gz XQBFUSPTRXWQOE-UHFFFAOYSA-N 1 0 260.345 0.963 50 0 CCAARO O=c1c2cccc(F)c2ncn1C[C@H]1C[NH2+]CCO1 ZINC000032553371 348134413 /nfs/dbraw/zinc/13/44/13/348134413.db2.gz FPFQCHLBJUIPGC-SECBINFHSA-N 1 0 263.272 0.524 50 0 CCAARO Cc1nnc2ccc(C(=O)NCC[NH+]3CCCC3)cn12 ZINC000033261863 348145649 /nfs/dbraw/zinc/14/56/49/348145649.db2.gz QJELVFMSDOOZGE-UHFFFAOYSA-N 1 0 273.340 0.863 50 0 CCAARO [NH3+]C[C@@H](O)COc1ccc(I)cc1 ZINC000036904112 348174000 /nfs/dbraw/zinc/17/40/00/348174000.db2.gz JKYZIVQQARAEFL-MRVPVSSYSA-N 1 0 293.104 0.990 50 0 CCAARO C[NH+](C)CC1CCN(C(=O)[C@@H]2CSCN2)CC1 ZINC000037826064 348211522 /nfs/dbraw/zinc/21/15/22/348211522.db2.gz HNCIJEBJMLIGAU-NSHDSACASA-N 1 0 257.403 0.449 50 0 CCAARO O=C(NCCCn1cnc2ccccc21)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000040809454 348242483 /nfs/dbraw/zinc/24/24/83/348242483.db2.gz KUXZBBCITBOQDO-DGCLKSJQSA-N 1 0 288.351 0.265 50 0 CCAARO C[NH+](C)[C@@H](CNC(=O)Cn1cnnn1)c1cccc(F)c1 ZINC000041904211 348261788 /nfs/dbraw/zinc/26/17/88/348261788.db2.gz FZAYALPXHPGFLR-LBPRGKRZSA-N 1 0 292.318 0.231 50 0 CCAARO O=C(NCc1ccncc1)c1[nH]nc2c1C[NH2+]CC2 ZINC000042784046 348295071 /nfs/dbraw/zinc/29/50/71/348295071.db2.gz MDXHLDUXDCACNS-UHFFFAOYSA-N 1 0 257.297 0.380 50 0 CCAARO C[C@H](O)C(=O)N1CCN(CC[C@@H]2CCCC[N@@H+]2C)CC1 ZINC000346171483 137271131 /nfs/dbraw/zinc/27/11/31/137271131.db2.gz RYSWHCOWNGJKKR-KBPBESRZSA-N 1 0 283.416 0.386 50 0 CCAARO O=C(Cn1cnnn1)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000052918006 348517259 /nfs/dbraw/zinc/51/72/59/348517259.db2.gz CREJGRZKJKWWTO-ZDUSSCGKSA-N 1 0 286.339 0.064 50 0 CCAARO CCn1cnnc1C[NH2+]C[C@H]1CNc2ccnn2C1 ZINC000058305355 348625039 /nfs/dbraw/zinc/62/50/39/348625039.db2.gz SSCNQZPQAZULCI-JTQLQIEISA-N 1 0 261.333 0.326 50 0 CCAARO C[C@@H](NC(=O)NCCC[NH+]1CCCC1)c1nncn1C ZINC000065443768 348716229 /nfs/dbraw/zinc/71/62/29/348716229.db2.gz DGRKLGBWQDFKIT-LLVKDONJSA-N 1 0 280.376 0.661 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cc2ccccc2n1C ZINC000067649454 348780588 /nfs/dbraw/zinc/78/05/88/348780588.db2.gz GVPWCCDMRJSUDE-DOMZBBRYSA-N 1 0 286.379 0.826 50 0 CCAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1occc1C ZINC000067712637 348782598 /nfs/dbraw/zinc/78/25/98/348782598.db2.gz VKFXKPOIZZISMA-UWVGGRQHSA-N 1 0 265.313 0.266 50 0 CCAARO CN(C(=O)[C@@H]([NH3+])Cc1cnc[nH]1)C1Cc2ccccc2C1 ZINC000067743659 348784057 /nfs/dbraw/zinc/78/40/57/348784057.db2.gz UMDUKPLRBUJFET-HNNXBMFYSA-N 1 0 284.363 0.905 50 0 CCAARO CCOC(=O)CC1(NC(=O)[C@@H]2C[C@@H]([NH3+])CN2)CCCCC1 ZINC000067881247 348789746 /nfs/dbraw/zinc/78/97/46/348789746.db2.gz SFAUMSLRLFMJLD-NEPJUHHUSA-N 1 0 297.399 0.448 50 0 CCAARO C[N@@H+]1CCC[C@H](CNC(=O)C(=O)c2ccco2)C1 ZINC000067954558 348791163 /nfs/dbraw/zinc/79/11/63/348791163.db2.gz IUJLEVITAWGZQL-SNVBAGLBSA-N 1 0 250.298 0.920 50 0 CCAARO CCNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(C2OCCO2)CC1 ZINC000069260870 348838181 /nfs/dbraw/zinc/83/81/81/348838181.db2.gz YAYAMGPHDOBYGZ-SNVBAGLBSA-N 1 0 299.371 0.306 50 0 CCAARO Cc1nn(C)c(Cl)c1C[NH2+]C[C@H]1CN(C)CCO1 ZINC000069347306 348841690 /nfs/dbraw/zinc/84/16/90/348841690.db2.gz STICPXFDWJUALX-JTQLQIEISA-N 1 0 272.780 0.802 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]CCCS(=O)(=O)N(C)C ZINC000069414592 348844558 /nfs/dbraw/zinc/84/45/58/348844558.db2.gz FYKLAAICBBUPAO-LLVKDONJSA-N 1 0 274.390 0.143 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]C[C@H](O)Cn2cccn2)c1 ZINC000069571464 348852220 /nfs/dbraw/zinc/85/22/20/348852220.db2.gz OMMOVRNJHIHSOH-OLZOCXBDSA-N 1 0 263.345 0.427 50 0 CCAARO CC(=O)N1CCC[C@H]1[C@@H]1CCC[N@@H+]1CC(=O)NCC1CC1 ZINC000069597813 348854072 /nfs/dbraw/zinc/85/40/72/348854072.db2.gz ADKLQASUSHEHCD-GJZGRUSLSA-N 1 0 293.411 0.988 50 0 CCAARO CN1CCO[C@@H](C[NH2+]CC(=O)NCCC2=CCCCC2)C1 ZINC000069899139 348865261 /nfs/dbraw/zinc/86/52/61/348865261.db2.gz KLLQTQWQCYZCFS-HNNXBMFYSA-N 1 0 295.427 0.913 50 0 CCAARO O[C@H](Cn1cccn1)C[N@@H+]1CCCC[C@@H]1Cn1cccn1 ZINC000069946527 348866808 /nfs/dbraw/zinc/86/68/08/348866808.db2.gz MDMPEJCURGNABH-CABCVRRESA-N 1 0 289.383 0.995 50 0 CCAARO Cn1nnnc1SCCNC(=O)[C@H]([NH3+])c1ccccc1 ZINC000071776039 348910950 /nfs/dbraw/zinc/91/09/50/348910950.db2.gz GEVJFJREGZEJRY-SNVBAGLBSA-N 1 0 292.368 0.118 50 0 CCAARO CN1CCN(C(=O)C2([NH3+])CC2)C[C@H]1c1ccccc1 ZINC000071767902 348910991 /nfs/dbraw/zinc/91/09/91/348910991.db2.gz GGQJCPLMIVXCAG-ZDUSSCGKSA-N 1 0 259.353 0.993 50 0 CCAARO O=C1CCCN1CCC[NH2+][C@H]1CCc2ncnn2C1 ZINC000075603511 349040728 /nfs/dbraw/zinc/04/07/28/349040728.db2.gz LUJXRCZNCQDQOE-NSHDSACASA-N 1 0 263.345 0.195 50 0 CCAARO CCC[N@H+](CCN1CCSCC1)CC(=O)NC ZINC000075109108 349022280 /nfs/dbraw/zinc/02/22/80/349022280.db2.gz ZLXWCGNEZIYQGN-UHFFFAOYSA-N 1 0 259.419 0.493 50 0 CCAARO CCN1CCO[C@@H](C(=O)N[C@@H]2CC[N@H+](CC3CC3)C2)C1 ZINC000076092825 349069169 /nfs/dbraw/zinc/06/91/69/349069169.db2.gz IWDZGRNFMZPJEF-ZIAGYGMSSA-N 1 0 281.400 0.308 50 0 CCAARO C[C@@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)C[C@@H]1CCCO1 ZINC000076058211 349066768 /nfs/dbraw/zinc/06/67/68/349066768.db2.gz LYXHBDPRJJFASX-VWYCJHECSA-N 1 0 262.375 0.035 50 0 CCAARO CC(C)Cc1cc(C(=O)NC[C@@H]2C[C@H](F)C[NH2+]2)nc(N)n1 ZINC000082135286 349291042 /nfs/dbraw/zinc/29/10/42/349291042.db2.gz HWVUMADWNHNJFX-ONGXEEELSA-N 1 0 295.362 0.687 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)c2ccc3[nH]ccc3c2)C[C@H]1O ZINC000082107671 349291419 /nfs/dbraw/zinc/29/14/19/349291419.db2.gz RCOJNMVOVLLART-DGCLKSJQSA-N 1 0 259.309 0.702 50 0 CCAARO CSCc1ccc(N2CC[C@@H]([NH3+])[C@H](O)C2)nc1 ZINC000082147671 349292038 /nfs/dbraw/zinc/29/20/38/349292038.db2.gz XVMDBVXHTKJWGT-GHMZBOCLSA-N 1 0 253.371 0.843 50 0 CCAARO C[C@H]1CN(C(=[NH2+])NO)CCN1C(=O)OC(C)(C)C ZINC000087489412 349350735 /nfs/dbraw/zinc/35/07/35/349350735.db2.gz HNAIPTNAFIELPJ-QMMMGPOBSA-N 1 0 258.322 0.841 50 0 CCAARO CC(C)N1C(=O)N[C@]2(CC[N@H+](CC3CCOCC3)C2)C1=O ZINC000084597334 349324039 /nfs/dbraw/zinc/32/40/39/349324039.db2.gz NWTHJJZIZCPXBA-HNNXBMFYSA-N 1 0 295.383 0.818 50 0 CCAARO CO[C@@H](C)C(=O)NC[C@H](O)C[NH+]1CCC(C)CC1 ZINC000084699881 349325887 /nfs/dbraw/zinc/32/58/87/349325887.db2.gz KFWWDFYMABQIGW-RYUDHWBXSA-N 1 0 258.362 0.230 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)[C@H](C)n2cccn2)CC1 ZINC000089478582 349391019 /nfs/dbraw/zinc/39/10/19/349391019.db2.gz ZFINIEMPHUNXHG-ZDUSSCGKSA-N 1 0 294.399 0.919 50 0 CCAARO O=C([C@@H]1CNC(=O)N1)N1CC[NH+](CC2CCCCC2)CC1 ZINC000089818341 349408705 /nfs/dbraw/zinc/40/87/05/349408705.db2.gz LFJJLGMHQKWFPW-ZDUSSCGKSA-N 1 0 294.399 0.392 50 0 CCAARO COCC[N@@H+]1CC[C@H](CN(C)c2ccncn2)C1 ZINC000091325801 180134961 /nfs/dbraw/zinc/13/49/61/180134961.db2.gz HXBMWGXPWAIPKH-GFCCVEGCSA-N 1 0 250.346 0.881 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](C(=O)N2CCN(Cc3ccccn3)CC2)C1 ZINC000091544578 180185566 /nfs/dbraw/zinc/18/55/66/180185566.db2.gz PWJMMHADEKKKLT-ZIAGYGMSSA-N 1 0 288.395 0.853 50 0 CCAARO CC[C@H](C(=O)NCCCN1CC[NH+](C)CC1)n1cccn1 ZINC000091646058 180215600 /nfs/dbraw/zinc/21/56/00/180215600.db2.gz CRWRHZQDBMCRDZ-CQSZACIVSA-N 1 0 293.415 0.588 50 0 CCAARO Cc1cc(N)n(CC(=O)N2C[C@H]([NH3+])[C@@H](c3ccccc3)C2)n1 ZINC000091616499 180209115 /nfs/dbraw/zinc/20/91/15/180209115.db2.gz IYHDQUGXIMFZQQ-KGLIPLIRSA-N 1 0 299.378 0.727 50 0 CCAARO Cc1noc(C[N@@H+]2CC[C@]3(C2)CCCN(CCO)C3=O)n1 ZINC000091738591 180243807 /nfs/dbraw/zinc/24/38/07/180243807.db2.gz BAVFWSNHBBKVIJ-AWEZNQCLSA-N 1 0 294.355 0.185 50 0 CCAARO Cc1nonc1OCCNC(=O)[C@@H]1CCCCC[N@H+]1C ZINC000091819810 180263784 /nfs/dbraw/zinc/26/37/84/180263784.db2.gz XXIIMWOADMSYMW-NSHDSACASA-N 1 0 282.344 0.747 50 0 CCAARO Cn1ncnc1SCCCN1CC[NH+](C)CC1 ZINC000131586442 350280438 /nfs/dbraw/zinc/28/04/38/350280438.db2.gz APENBRAQKRKOOK-UHFFFAOYSA-N 1 0 255.391 0.545 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)c2cc(F)cc3nccnc32)C1 ZINC000132392414 350305856 /nfs/dbraw/zinc/30/58/56/350305856.db2.gz RWPUPINGVLIBTF-SECBINFHSA-N 1 0 260.272 0.942 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)c2cccc(CN3CCOCC3)c2)C1 ZINC000132435026 350307683 /nfs/dbraw/zinc/30/76/83/350307683.db2.gz AASBRRPDCMUIHP-OAHLLOKOSA-N 1 0 289.379 0.692 50 0 CCAARO COCc1noc(CNc2cc(C)[nH+]c(N)n2)n1 ZINC000091997216 180302806 /nfs/dbraw/zinc/30/28/06/180302806.db2.gz IYNZYTWEFXXASM-UHFFFAOYSA-N 1 0 250.262 0.509 50 0 CCAARO CNC(=O)C[N@@H+]1CCC[C@](CO)(CCCOC)C1 ZINC000092077234 180317867 /nfs/dbraw/zinc/31/78/67/180317867.db2.gz OTNFPJJCCYYPEI-ZDUSSCGKSA-N 1 0 258.362 0.234 50 0 CCAARO C[C@@H]1CN(C(=O)CCc2cnn(C)c2)C[C@@H](C)[NH2+]1 ZINC000153941855 350568889 /nfs/dbraw/zinc/56/88/89/350568889.db2.gz QIFVNBMZCLKRMP-GHMZBOCLSA-N 1 0 250.346 0.562 50 0 CCAARO C[C@@](NC(=O)C[C@H]1CCC[NH2+]1)(C(N)=O)c1ccccc1 ZINC000154092706 350574400 /nfs/dbraw/zinc/57/44/00/350574400.db2.gz FOUQGNOPKSPKBC-DOMZBBRYSA-N 1 0 275.352 0.645 50 0 CCAARO Cc1cc(C)n(CC(=O)N[C@@H]2CN(C)C[C@H]2C[NH+](C)C)n1 ZINC000169790641 350840764 /nfs/dbraw/zinc/84/07/64/350840764.db2.gz DIJHBUZASZSZDW-ZIAGYGMSSA-N 1 0 293.415 0.108 50 0 CCAARO C[C@H](C[N@@H+]1CCC[C@H](C)C1)NS(=O)(=O)c1c[nH]cn1 ZINC000170608445 350847902 /nfs/dbraw/zinc/84/79/02/350847902.db2.gz GYPWRMKTCVASGZ-WDEREUQCSA-N 1 0 286.401 0.808 50 0 CCAARO CC[N@@H+]1CCC[C@@H](CNS(=O)(=O)C[C@@H](C)OC)C1 ZINC000170620325 350849264 /nfs/dbraw/zinc/84/92/64/350849264.db2.gz RFUUNSGVMDZQJO-NEPJUHHUSA-N 1 0 278.418 0.673 50 0 CCAARO O=C1NC(=O)[C@]2(CCC[N@H+](Cc3cnn4ccccc34)C2)N1 ZINC000193471883 351829354 /nfs/dbraw/zinc/82/93/54/351829354.db2.gz FTGGJORJDVYTGZ-OAHLLOKOSA-N 1 0 299.334 0.508 50 0 CCAARO [NH3+]C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C1CCCCC1 ZINC000121988843 187008633 /nfs/dbraw/zinc/00/86/33/187008633.db2.gz QEKIVWVYCKXZLI-QWRGUYRKSA-N 1 0 253.346 0.289 50 0 CCAARO COCC[NH2+]C[C@@H](O)COc1ccc2c(c1)CCC(=O)N2 ZINC000123568382 187098730 /nfs/dbraw/zinc/09/87/30/187098730.db2.gz MPZJMSMDTFSYCR-GFCCVEGCSA-N 1 0 294.351 0.547 50 0 CCAARO c1ccc(CN2CC[NH+](CCC3OCCO3)CC2)nc1 ZINC000123666487 187103788 /nfs/dbraw/zinc/10/37/88/187103788.db2.gz AXVMMKJPQASFRD-UHFFFAOYSA-N 1 0 277.368 0.962 50 0 CCAARO CN1CCN(C(=O)c2ccnc(Cl)c2)[C@@H](C[NH3+])C1 ZINC000195543044 351918149 /nfs/dbraw/zinc/91/81/49/351918149.db2.gz YLIOVYYBRYLKEG-JTQLQIEISA-N 1 0 268.748 0.450 50 0 CCAARO CCOC[C@H](O)C[N@@H+]1CCC[C@@H](C(=O)N2CCCC2)C1 ZINC000195530244 351918285 /nfs/dbraw/zinc/91/82/85/351918285.db2.gz WGCZQURPWKONMU-ZIAGYGMSSA-N 1 0 284.400 0.718 50 0 CCAARO CC(=O)c1ccc(CNC(=O)[C@@H]2CCC[NH2+]2)nc1C ZINC000195554897 351919074 /nfs/dbraw/zinc/91/90/74/351919074.db2.gz HQIKTYFTPCZAPG-ZDUSSCGKSA-N 1 0 261.325 0.961 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)c1ccccn1 ZINC000195555319 351919260 /nfs/dbraw/zinc/91/92/60/351919260.db2.gz WXSJIOQOXQOWDW-JTQLQIEISA-N 1 0 255.343 0.454 50 0 CCAARO C[C@@H]1OCC[C@H]1NC(=O)N1CC[C@@H](C[NH+](C)C)C1 ZINC000195570489 351919302 /nfs/dbraw/zinc/91/93/02/351919302.db2.gz MCFJXOFFQZTADB-SDDRHHMPSA-N 1 0 255.362 0.757 50 0 CCAARO Cn1cncc1C[N@H+](C)CC1(CO)CCOCC1 ZINC000215828661 351937436 /nfs/dbraw/zinc/93/74/36/351937436.db2.gz QTKPTLKILNNLHO-UHFFFAOYSA-N 1 0 253.346 0.641 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)c2cc(CO)ccn2)C1 ZINC000215685072 351938066 /nfs/dbraw/zinc/93/80/66/351938066.db2.gz KLHBZSFMQWQHCV-ZDUSSCGKSA-N 1 0 293.367 0.272 50 0 CCAARO C[C@H](CCC(=O)NCCc1cn[nH]c1)[NH+]1CCN(C)CC1 ZINC000219094886 351964884 /nfs/dbraw/zinc/96/48/84/351964884.db2.gz QZWUHVUNYFMHCF-CYBMUJFWSA-N 1 0 293.415 0.485 50 0 CCAARO CC[N@H+](CC(=O)N1C[C@H](C)O[C@@H](C)C1)CC(C)(C)O ZINC000228266023 352071977 /nfs/dbraw/zinc/07/19/77/352071977.db2.gz QBUSQODOCJJTSI-RYUDHWBXSA-N 1 0 272.389 0.715 50 0 CCAARO CC(C)(C)[C@H]([NH3+])C(=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000236679452 352204485 /nfs/dbraw/zinc/20/44/85/352204485.db2.gz MCDRLCPGWSRBIW-VXGBXAGGSA-N 1 0 279.388 0.890 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N1CCC[C@H](Cn2ccnn2)C1 ZINC000236723457 352208012 /nfs/dbraw/zinc/20/80/12/352208012.db2.gz STYJQFYBHRTBOY-RYUDHWBXSA-N 1 0 265.361 0.500 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1C(=O)c1ccc(N(C)C)nc1 ZINC000237125097 352244882 /nfs/dbraw/zinc/24/48/82/352244882.db2.gz QYNAKSXPLBMPMM-LBPRGKRZSA-N 1 0 262.357 0.972 50 0 CCAARO CN(CCN1CCCC1=O)C(=O)[C@@H]1CC[C@H]([NH3+])C1 ZINC000237135054 352245542 /nfs/dbraw/zinc/24/55/42/352245542.db2.gz MHMVVWLYQPOHRT-MNOVXSKESA-N 1 0 253.346 0.195 50 0 CCAARO Clc1cnn(CCN2CCN([C@H]3CC[NH2+]C3)CC2)c1 ZINC000244882757 352315382 /nfs/dbraw/zinc/31/53/82/352315382.db2.gz XYISDPJDVFUTDN-ZDUSSCGKSA-N 1 0 283.807 0.516 50 0 CCAARO Cc1nn(C)cc1NC(=O)C[N@H+](C)C1CCOCC1 ZINC000244899722 352315543 /nfs/dbraw/zinc/31/55/43/352315543.db2.gz ZOVAOZNLFYWEML-UHFFFAOYSA-N 1 0 266.345 0.778 50 0 CCAARO Cn1cc([C@]2(C)CN(C(=O)[C@@](C)([NH3+])C3CC3)CCO2)cn1 ZINC000237714163 352279915 /nfs/dbraw/zinc/27/99/15/352279915.db2.gz GQNNXBCRRZRAKS-GJZGRUSLSA-N 1 0 292.383 0.622 50 0 CCAARO Cc1nc(C[C@@H]2CCCN(C(=O)[C@@H]3CC[NH2+]C3)C2)no1 ZINC000237772558 352283127 /nfs/dbraw/zinc/28/31/27/352283127.db2.gz CCZQRFZKDRSXOG-NWDGAFQWSA-N 1 0 278.356 0.769 50 0 CCAARO O=C([C@@H]1C[NH2+]CCO1)N1CCO[C@H](c2ccccc2F)C1 ZINC000237876768 352286984 /nfs/dbraw/zinc/28/69/84/352286984.db2.gz ZQRJWHIPZCMIJO-KBPBESRZSA-N 1 0 294.326 0.714 50 0 CCAARO [NH3+]C[C@@H]1CCC[C@@H]1NS(=O)(=O)c1ccc2c(c1)OCO2 ZINC000238020118 352294860 /nfs/dbraw/zinc/29/48/60/352294860.db2.gz FGRMBNJWUXSBJE-ONGXEEELSA-N 1 0 298.364 0.821 50 0 CCAARO [NH3+]C[C@H]1CCC[C@@H]1NC(=O)c1ncncc1Cl ZINC000238080656 352297494 /nfs/dbraw/zinc/29/74/94/352297494.db2.gz LPCMVURUZNWRRP-APPZFPTMSA-N 1 0 254.721 0.987 50 0 CCAARO CO[C@@H]1CN(S(=O)(=O)CC[NH+]2CCCC2)CC[C@H]1C ZINC000241316699 352304717 /nfs/dbraw/zinc/30/47/17/352304717.db2.gz LUDVPGKCSVBMFU-CHWSQXEVSA-N 1 0 290.429 0.769 50 0 CCAARO [NH3+][C@H]1[C@@H]2CC[C@H]1CN(CC(=O)NCc1ccccc1)C2 ZINC000243901748 352308825 /nfs/dbraw/zinc/30/88/25/352308825.db2.gz BDNYVRYUGBMDGX-FOLVSLTJSA-N 1 0 273.380 0.972 50 0 CCAARO c1cn(C2CC2)c(CN2CCN([C@@H]3CC[NH2+]C3)CC2)n1 ZINC000244691560 352311101 /nfs/dbraw/zinc/31/11/01/352311101.db2.gz JEZBNPDLWLFDPL-CQSZACIVSA-N 1 0 275.400 0.698 50 0 CCAARO Cc1nnc(CN2CCC3(CC2)C(=O)NCCC[N@H+]3C)o1 ZINC000244794754 352313584 /nfs/dbraw/zinc/31/35/84/352313584.db2.gz QSXCBUQAYROTBU-UHFFFAOYSA-N 1 0 293.371 0.164 50 0 CCAARO C[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(=O)Cn1cccn1 ZINC000248132634 352432707 /nfs/dbraw/zinc/43/27/07/352432707.db2.gz NPPBMBJOXIWWOM-QWHCGFSZSA-N 1 0 262.357 0.968 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CCC(=O)N2CCCCC2)C[C@H]1C ZINC000252474497 352515088 /nfs/dbraw/zinc/51/50/88/352515088.db2.gz GLMAICMRZJPMNM-CABCVRRESA-N 1 0 297.443 0.776 50 0 CCAARO CSCc1noc(CNC(=O)[C@@H]([NH3+])C(C)(C)C)n1 ZINC000252483273 352515885 /nfs/dbraw/zinc/51/58/85/352515885.db2.gz DYGFPCAAYAKLBA-SECBINFHSA-N 1 0 272.374 0.922 50 0 CCAARO C[C@@H](NC(=O)Cn1ccc(=O)cc1)C1CC[NH+](C)CC1 ZINC000252499217 352517335 /nfs/dbraw/zinc/51/73/35/352517335.db2.gz RXHBMMADWONJEG-GFCCVEGCSA-N 1 0 277.368 0.695 50 0 CCAARO COC[C@@H](C)C[N@H+](C)C[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000252511362 352518189 /nfs/dbraw/zinc/51/81/89/352518189.db2.gz FXGSTDGQLPGAMF-QWHCGFSZSA-N 1 0 292.445 0.872 50 0 CCAARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)C[C@H]2CCCO2)C1 ZINC000257366097 352553466 /nfs/dbraw/zinc/55/34/66/352553466.db2.gz IYGRRVGCYPPUMH-QJPTWQEYSA-N 1 0 276.402 0.425 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)c1cn(C)cn1 ZINC000257366000 352553497 /nfs/dbraw/zinc/55/34/97/352553497.db2.gz FPWBCXRTGQPYRU-NEPJUHHUSA-N 1 0 298.412 0.667 50 0 CCAARO CCCCN(C)S(=O)(=O)N[C@@H]1C[N@H+](CC)C[C@H]1C ZINC000257366437 352553835 /nfs/dbraw/zinc/55/38/35/352553835.db2.gz YSHUOSFXQQEVMO-VXGBXAGGSA-N 1 0 277.434 0.893 50 0 CCAARO O=C(NCc1csc(=O)[nH]1)[C@H](C1CC1)[NH+]1CCCC1 ZINC000156691795 188277747 /nfs/dbraw/zinc/27/77/47/188277747.db2.gz MMTOBTAZIRPZBO-NSHDSACASA-N 1 0 281.381 0.927 50 0 CCAARO NC(=O)C[C@@H]1CCCN(C(=O)[C@@H]2CCC[C@H]2[NH3+])C1 ZINC000299738532 354042255 /nfs/dbraw/zinc/04/22/55/354042255.db2.gz CAGOCBQMOMPFPK-HBNTYKKESA-N 1 0 253.346 0.228 50 0 CCAARO O=C(NCc1cc2ccccc2o1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299747631 354044489 /nfs/dbraw/zinc/04/44/89/354044489.db2.gz DLVROJOSCOTRAK-JQWIXIFHSA-N 1 0 260.293 0.772 50 0 CCAARO CC[C@H]([NH3+])C(=O)N1CCC[C@H](Cn2ccnn2)C1 ZINC000299749828 354045674 /nfs/dbraw/zinc/04/56/74/354045674.db2.gz LUVHHPRUENYUPY-QWRGUYRKSA-N 1 0 251.334 0.254 50 0 CCAARO COCCCn1cnnc1CNC(=O)[C@@H]1CCCC[N@@H+]1C ZINC000299774337 354050331 /nfs/dbraw/zinc/05/03/31/354050331.db2.gz GRELFKXEXOGPHV-LBPRGKRZSA-N 1 0 295.387 0.415 50 0 CCAARO CC1(C)[C@H](NC(=O)C2CC[NH2+]CC2)[C@H]2CCO[C@@H]21 ZINC000170046729 188668024 /nfs/dbraw/zinc/66/80/24/188668024.db2.gz SANVZPFOOPDGFW-UTUOFQBUSA-N 1 0 252.358 0.916 50 0 CCAARO OCc1cn([C@@H]2CCC[N@H+](CC[C@@H]3CCCO3)C2)nn1 ZINC000328795976 202061390 /nfs/dbraw/zinc/06/13/90/202061390.db2.gz UKAXBDAAEHPZCU-KGLIPLIRSA-N 1 0 280.372 0.976 50 0 CCAARO NC(=O)c1c(N)[n+](=O)c2cc(F)c(F)cc2n1O ZINC000334157414 283268367 /nfs/dbraw/zinc/26/83/67/283268367.db2.gz CHMFOXLVAAKUTK-UHFFFAOYSA-O 1 0 257.176 0.537 50 0 CCAARO COCC[N@@H+]1CC[C@H](CN(C)C(=O)CSC)C1 ZINC000584888860 359228077 /nfs/dbraw/zinc/22/80/77/359228077.db2.gz RGRHJBJNKHMFRG-LLVKDONJSA-N 1 0 260.403 0.776 50 0 CCAARO CN1CCN(C(=O)CC[C@@H]2CCC[N@H+](C)C2)CC1=O ZINC000584888337 359228229 /nfs/dbraw/zinc/22/82/29/359228229.db2.gz DZGCKTBZDXFNHN-LBPRGKRZSA-N 1 0 267.373 0.409 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CC(=O)N1CCN(CCCCO)CC1 ZINC000584889675 359229521 /nfs/dbraw/zinc/22/95/21/359229521.db2.gz WMCJMFYSLITRRP-HNNXBMFYSA-N 1 0 297.443 0.778 50 0 CCAARO CN(C)C(=O)NCC(=O)N[C@H]1CC[N@@H+](C(C)(C)C)C1 ZINC000584899704 359240430 /nfs/dbraw/zinc/24/04/30/359240430.db2.gz VYPFPVPNUWIGBV-JTQLQIEISA-N 1 0 270.377 0.247 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CCC[C@H]1CN1C[C@@H](C)O[C@H](C)C1 ZINC000166153826 296014273 /nfs/dbraw/zinc/01/42/73/296014273.db2.gz HGMSEJWIYYSGPV-LPWJVIDDSA-N 1 0 269.389 0.434 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)N1C[C@H](C)OC[C@H]1C ZINC000299739533 283566298 /nfs/dbraw/zinc/56/62/98/283566298.db2.gz PSWBRSRIYCXZDN-WOPDTQHZSA-N 1 0 291.417 0.024 50 0 CCAARO [NH3+]C[C@H]1CCCN1S(=O)(=O)C[C@H]1CCCCO1 ZINC000178966793 189157631 /nfs/dbraw/zinc/15/76/31/189157631.db2.gz FWDSEBJALBUVOX-GHMZBOCLSA-N 1 0 262.375 0.308 50 0 CCAARO CN(C(=O)c1ccccc1Cn1cncn1)[C@H]1CC[NH2+]C1 ZINC000179114855 189170288 /nfs/dbraw/zinc/17/02/88/189170288.db2.gz UXWVWVQSYDRIQN-ZDUSSCGKSA-N 1 0 285.351 0.760 50 0 CCAARO C[C@@H]1COC[C@@H](C)N1C(=O)C[NH2+]C[C@H]1CCCO1 ZINC000299739556 200851316 /nfs/dbraw/zinc/85/13/16/200851316.db2.gz PZPYXGJCOLKBLC-IJLUTSLNSA-N 1 0 256.346 0.391 50 0 CCAARO [NH3+]CCNS(=O)(=O)c1c(F)cccc1Br ZINC000195544454 189678344 /nfs/dbraw/zinc/67/83/44/189678344.db2.gz DBHQTRMWCLXDJY-UHFFFAOYSA-N 1 0 297.149 0.825 50 0 CCAARO CN(CC[NH+](C)C)c1cc(C2CC(O)C2)ncn1 ZINC000220667558 189723591 /nfs/dbraw/zinc/72/35/91/189723591.db2.gz PGBLXGUFQBCYPA-UHFFFAOYSA-N 1 0 250.346 0.713 50 0 CCAARO C[C@H](Cc1ccccc1F)NC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000276644821 193412849 /nfs/dbraw/zinc/41/28/49/193412849.db2.gz NBUUAXZZUJUDLS-IRUJWGPZSA-N 1 0 266.316 0.596 50 0 CCAARO Cc1c(C(=O)N2CCC[C@H](C)[C@@H]2C[NH3+])cnn1C ZINC000070175970 291497672 /nfs/dbraw/zinc/49/76/72/291497672.db2.gz HHZQUXRIWGLYHS-CABZTGNLSA-N 1 0 250.346 0.928 50 0 CCAARO CC[NH+]1CCN(CC(=O)NCc2ccc(C)o2)CC1 ZINC000634310733 372012349 /nfs/dbraw/zinc/01/23/49/372012349.db2.gz BFIUFKOLOFHPFO-UHFFFAOYSA-N 1 0 265.357 0.842 50 0 CCAARO NC(=O)c1ccc(OCCC(=O)N2CC[C@H]([NH3+])C2)cc1 ZINC000237920128 189893284 /nfs/dbraw/zinc/89/32/84/189893284.db2.gz QUBDIVLXXMLGGV-NSHDSACASA-N 1 0 277.324 0.114 50 0 CCAARO C[C@@H]1[NH2+]CCC[C@@H]1C(=O)N1CCNC[C@@H]1c1cccnc1 ZINC000333418684 205304390 /nfs/dbraw/zinc/30/43/90/205304390.db2.gz SEPIXTDZVDTSFR-AEGPPILISA-N 1 0 288.395 0.943 50 0 CCAARO CC[NH+]1CCN(CC(=O)N2CCSCC2)CC1 ZINC000334490043 206600144 /nfs/dbraw/zinc/60/01/44/206600144.db2.gz BTLBLRNUCHIHJU-UHFFFAOYSA-N 1 0 257.403 0.199 50 0 CCAARO CCN(CC)S(=O)(=O)N1CCC[C@H](C)[C@@H]1C[NH3+] ZINC000070177497 284744467 /nfs/dbraw/zinc/74/44/67/284744467.db2.gz JAQPQDHYXKRMHT-QWRGUYRKSA-N 1 0 263.407 0.632 50 0 CCAARO O=C(c1scc2c1OCCO2)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000077288068 284778707 /nfs/dbraw/zinc/77/87/07/284778707.db2.gz OYKVIFBMCUJRFG-DTWKUNHWSA-N 1 0 280.349 0.953 50 0 CCAARO [NH3+][C@@H]1CCN(S(=O)(=O)c2cccc3cnccc32)C1 ZINC000039325682 184545455 /nfs/dbraw/zinc/54/54/55/184545455.db2.gz UPQYXCQOFBBQBS-LLVKDONJSA-N 1 0 277.349 0.957 50 0 CCAARO CCn1cc(CN(C(=O)[C@@H]2C[NH2+]CCO2)C(C)C)cn1 ZINC000071763141 184575479 /nfs/dbraw/zinc/57/54/79/184575479.db2.gz AMFJETFDXFEDLT-ZDUSSCGKSA-N 1 0 280.372 0.628 50 0 CCAARO COc1cccc([C@H](CN2C(=O)COCC2=O)[NH+](C)C)c1 ZINC000044977794 184563543 /nfs/dbraw/zinc/56/35/43/184563543.db2.gz UDFNFHGRLLHURW-ZDUSSCGKSA-N 1 0 292.335 0.683 50 0 CCAARO COCCN1C[C@H](C(=O)N(C)CC[NH+]2CCCC2)CC1=O ZINC000343495727 285062037 /nfs/dbraw/zinc/06/20/37/285062037.db2.gz STQCYPMOAPMTFA-CYBMUJFWSA-N 1 0 297.399 0.036 50 0 CCAARO CCN1C(=O)[C@@H]2[C@H](C)[NH2+][C@]3(c4ccccc4NC3=O)[C@H]2C1=O ZINC000247965765 285175279 /nfs/dbraw/zinc/17/52/79/285175279.db2.gz QKIYMDNBGNAZDY-NJWMAWPNSA-N 1 0 299.330 0.447 50 0 CCAARO [NH3+]C[C@@H]1CCCN1C(=O)c1cn(-c2ccc(F)cc2)nn1 ZINC000237974469 256850154 /nfs/dbraw/zinc/85/01/54/256850154.db2.gz SRVOHYUKVHHRGO-LBPRGKRZSA-N 1 0 289.314 0.970 50 0 CCAARO CC(C)C[C@@H]([NH3+])C(=O)N1CCOCCOCCOCC1 ZINC000003900506 388757645 /nfs/dbraw/zinc/75/76/45/388757645.db2.gz UTWPBEBEZACJCY-CYBMUJFWSA-N 1 0 288.388 0.252 50 0 CCAARO COC(=O)c1ccc(-c2nc(CC[NH3+])cc(=O)[nH]2)cc1 ZINC000023158920 388800823 /nfs/dbraw/zinc/80/08/23/388800823.db2.gz KFXIQIFZOOPNEO-UHFFFAOYSA-N 1 0 273.292 0.725 50 0 CCAARO Cc1ccc(C[N@@H+]2CCN(CCO)C[C@@H]2CCO)cc1 ZINC000023375448 388804181 /nfs/dbraw/zinc/80/41/81/388804181.db2.gz UODMAAHWJBJGTE-INIZCTEOSA-N 1 0 278.396 0.856 50 0 CCAARO C[C@H]1C[NH+](CCCNc2ccc3nnnn3n2)C[C@H](C)O1 ZINC000025151858 388812055 /nfs/dbraw/zinc/81/20/55/388812055.db2.gz AAKWZWFWCWSWAI-QWRGUYRKSA-N 1 0 291.359 0.431 50 0 CCAARO COc1ccc(CC(=O)N2CCO[C@H](C[NH3+])C2)cc1 ZINC000011887316 388776023 /nfs/dbraw/zinc/77/60/23/388776023.db2.gz SKMVGKAKJIAFEW-CYBMUJFWSA-N 1 0 264.325 0.424 50 0 CCAARO Cc1cc(F)ccc1S(=O)(=O)N[C@@H]1CC[NH2+]C1 ZINC000036284449 388841909 /nfs/dbraw/zinc/84/19/09/388841909.db2.gz OKXKOKABFVEGBJ-SNVBAGLBSA-N 1 0 258.318 0.774 50 0 CCAARO O=C(NCCc1c[nH]c2ccccc12)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000040852569 388857497 /nfs/dbraw/zinc/85/74/97/388857497.db2.gz DMNKNYOHMMJVFR-RISCZKNCSA-N 1 0 273.336 0.549 50 0 CCAARO O=C(NCCc1ccc(Cl)cc1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040853467 388857774 /nfs/dbraw/zinc/85/77/74/388857774.db2.gz RDCAANLRCLXKSN-RYUDHWBXSA-N 1 0 268.744 0.722 50 0 CCAARO CCn1nccc1CN(C)C[C@]1(O)CCC[N@H+](C)C1 ZINC000041123509 388861709 /nfs/dbraw/zinc/86/17/09/388861709.db2.gz WEXQQRIHXBICQO-AWEZNQCLSA-N 1 0 266.389 0.792 50 0 CCAARO COC(=O)[C@@H](C[NH2+]Cc1ccc(OC)cc1)[C@H](C)O ZINC000039022873 388851177 /nfs/dbraw/zinc/85/11/77/388851177.db2.gz BHTXFDCKVRIWTI-GWCFXTLKSA-N 1 0 267.325 0.955 50 0 CCAARO CCOC[C@@H]1CCCN(C(=O)[C@H]2C[NH2+]CCO2)C1 ZINC000187779528 388896574 /nfs/dbraw/zinc/89/65/74/388896574.db2.gz JWZGANRZUDVWLV-VXGBXAGGSA-N 1 0 256.346 0.250 50 0 CCAARO COCC[NH+]1CCC(NC(=O)c2cc(C)on2)CC1 ZINC000049442220 388920123 /nfs/dbraw/zinc/92/01/23/388920123.db2.gz RYLVMLPZHDVNHZ-UHFFFAOYSA-N 1 0 267.329 0.824 50 0 CCAARO O=C(Nc1nc2c(s1)CCCC2)[C@H]1C[C@H](O)C[NH2+]1 ZINC000049559567 388922258 /nfs/dbraw/zinc/92/22/58/388922258.db2.gz YLUYHNPUEMBZIG-IONNQARKSA-N 1 0 267.354 0.683 50 0 CCAARO [NH3+][C@H]1CO[C@@H]2[C@H](OCc3cccc(F)c3)CO[C@H]12 ZINC000049587759 388922319 /nfs/dbraw/zinc/92/23/19/388922319.db2.gz CMHRFSSPFRJECK-UMSGYPCISA-N 1 0 253.273 0.836 50 0 biogenic,in-vitro CCAARO CN1N=C(C(=O)N2CCC[C@@H]([NH+]3CCCC3)C2)CCC1=O ZINC000065459504 388943254 /nfs/dbraw/zinc/94/32/54/388943254.db2.gz AGZBBPCLGVFOLM-GFCCVEGCSA-N 1 0 292.383 0.681 50 0 CCAARO CCc1ncc(C(=O)NCC2([NH+](C)C)CCOCC2)cn1 ZINC000065436333 388943780 /nfs/dbraw/zinc/94/37/80/388943780.db2.gz LTEPBMVQJMSSQA-UHFFFAOYSA-N 1 0 292.383 0.880 50 0 CCAARO C[C@@H](C[NH+]1CCCCC1)NS(=O)(=O)C[C@@H]1CCCO1 ZINC000189128192 388949206 /nfs/dbraw/zinc/94/92/06/388949206.db2.gz GFEDJKHVZJSPQZ-STQMWFEESA-N 1 0 290.429 0.959 50 0 CCAARO CC[C@@H](O)CN1CCC[N@@H+](C2CCOCC2)CC1 ZINC000075752404 388984088 /nfs/dbraw/zinc/98/40/88/388984088.db2.gz CXGNVFYUWFIVGW-CQSZACIVSA-N 1 0 256.390 0.944 50 0 CCAARO C[C@H]([C@H](C)[N@H+](C)CCCCCO)S(C)(=O)=O ZINC000079100352 388993573 /nfs/dbraw/zinc/99/35/73/388993573.db2.gz SAWXFNBKRDYKMY-WDEREUQCSA-N 1 0 251.392 0.902 50 0 CCAARO COCCN(C)C(=O)Nc1ccn(CC[NH+](C)C)n1 ZINC000096435342 389061910 /nfs/dbraw/zinc/06/19/10/389061910.db2.gz ZSXMKNBPSICCCG-UHFFFAOYSA-N 1 0 269.349 0.555 50 0 CCAARO C[NH+](C)CCO[C@@H]1COCC[C@H]1NC(=O)c1cc[nH]c1 ZINC000223114173 389142943 /nfs/dbraw/zinc/14/29/43/389142943.db2.gz RXVIZOLZBHAEHP-CHWSQXEVSA-N 1 0 281.356 0.480 50 0 CCAARO c1cc(N2C[C@@H]3C[N@@H+]4CCCC[C@H]4[C@@H]3C2)nn2nnnc12 ZINC000241965632 389202228 /nfs/dbraw/zinc/20/22/28/389202228.db2.gz UUOKFHYIBKLPCE-TUAOUCFPSA-N 1 0 285.355 0.440 50 0 CCAARO C[C@H]1CCCN(S(=O)(=O)c2cnn(C)c2)[C@H]1C[NH3+] ZINC000252117428 389263976 /nfs/dbraw/zinc/26/39/76/389263976.db2.gz IUKQBMWWIDSNML-ONGXEEELSA-N 1 0 272.374 0.168 50 0 CCAARO C[C@@H]1CN(C(=O)c2cccc(OCC(N)=O)c2)C[C@H](C)[NH2+]1 ZINC000153497099 389301470 /nfs/dbraw/zinc/30/14/70/389301470.db2.gz MLHWCSZSJHICOR-PHIMTYICSA-N 1 0 291.351 0.373 50 0 CCAARO [NH3+]C1(CNC(=O)N2CC(=O)N[C@@H]3CCCC[C@@H]32)CCC1 ZINC000333749692 389442579 /nfs/dbraw/zinc/44/25/79/389442579.db2.gz YUJBVEBBNKOAAK-MNOVXSKESA-N 1 0 280.372 0.320 50 0 CCAARO C[C@@H](NC(=O)N1CC[NH+]2CCC1CC2)c1cnn(C)c1 ZINC000375135255 389642226 /nfs/dbraw/zinc/64/22/26/389642226.db2.gz OYMZWOIKCRTSDG-LLVKDONJSA-N 1 0 277.372 0.971 50 0 CCAARO C[NH2+]Cc1nnc(SCc2nc(CCOC)no2)n1C ZINC000426369191 389663692 /nfs/dbraw/zinc/66/36/92/389663692.db2.gz MXWKPWGLOWSHLI-UHFFFAOYSA-N 1 0 298.372 0.399 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CC(=O)NCCc1cc[nH]n1 ZINC000426394617 389664782 /nfs/dbraw/zinc/66/47/82/389664782.db2.gz OVJLABVOGWMUOC-LBPRGKRZSA-N 1 0 250.346 0.943 50 0 CCAARO [NH3+]CCOc1ccc(F)cc1C(=O)N[C@@H]1CCCNC1=O ZINC000426497263 389670150 /nfs/dbraw/zinc/67/01/50/389670150.db2.gz OFXZXPLJTOJHMT-LLVKDONJSA-N 1 0 295.314 0.172 50 0 CCAARO O=C(NCCc1ccccc1F)N1C[C@@H]2[NH2+]CCO[C@H]2C1 ZINC000426549902 389672603 /nfs/dbraw/zinc/67/26/03/389672603.db2.gz JEUOOAHBIJYUAQ-KBPBESRZSA-N 1 0 293.342 0.750 50 0 CCAARO CNC(=O)c1ccc(CSc2nnc(C[NH3+])n2C)o1 ZINC000426674314 389676436 /nfs/dbraw/zinc/67/64/36/389676436.db2.gz QKZHTYOPXPNLHY-UHFFFAOYSA-N 1 0 281.341 0.519 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)NCc1ccc(C)cc1 ZINC000426734246 389677771 /nfs/dbraw/zinc/67/77/71/389677771.db2.gz HABMOWYQRXOOSQ-STQMWFEESA-N 1 0 263.341 0.781 50 0 CCAARO CCOCC[NH2+][C@H]1CS(=O)(=O)C[C@H]1N1CCCCC1 ZINC000095400900 184966930 /nfs/dbraw/zinc/96/69/30/184966930.db2.gz RVBLTJCFOUXUHG-QWHCGFSZSA-N 1 0 290.429 0.264 50 0 CCAARO CC1CCC(N(C)C(=O)C[N@@H+]2C[C@@H](O)C[C@]2(C)CO)CC1 ZINC000583650907 390303251 /nfs/dbraw/zinc/30/32/51/390303251.db2.gz BHGZGHZCPGUCHR-VKJZCYHPSA-N 1 0 298.427 0.841 50 0 CCAARO [NH3+]CCn1cc(C(=O)Nc2cccc3c2OCCC3)nn1 ZINC000521273382 390603309 /nfs/dbraw/zinc/60/33/09/390603309.db2.gz PVZAVPRSOLUTFZ-UHFFFAOYSA-N 1 0 287.323 0.814 50 0 CCAARO Cn1cc([C@]2(C)CN(C(=O)[C@H]3CCC[NH2+]3)CCO2)cn1 ZINC000237714372 131053832 /nfs/dbraw/zinc/05/38/32/131053832.db2.gz GVMAGHCMLGPOOC-OCCSQVGLSA-N 1 0 278.356 0.246 50 0 CCAARO c1cc(N2CCN(CC[NH+]3CCCC3)CC2)ncn1 ZINC000092065344 135075296 /nfs/dbraw/zinc/07/52/96/135075296.db2.gz RIYBATVZYYPGTA-UHFFFAOYSA-N 1 0 261.373 0.694 50 0 CCAARO C[C@@H]([NH2+]CCn1cccn1)C(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000069926794 287030933 /nfs/dbraw/zinc/03/09/33/287030933.db2.gz VRHUFJMNCMSNIG-JHJVBQTASA-N 1 0 280.372 0.497 50 0 CCAARO [NH3+]Cc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000004205807 169944242 /nfs/dbraw/zinc/94/42/42/169944242.db2.gz XLDWJOJGHKMPOR-UHFFFAOYSA-N 1 0 256.327 0.166 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccccc1F ZINC000005184057 170074625 /nfs/dbraw/zinc/07/46/25/170074625.db2.gz USAIFVWXCIERAJ-UHFFFAOYSA-N 1 0 253.277 0.442 50 0 CCAARO CC[N@H+](CCO)Cc1cccn1CCN1CCOCC1 ZINC000006274620 170187714 /nfs/dbraw/zinc/18/77/14/170187714.db2.gz IECPTNYOAVSTHZ-UHFFFAOYSA-N 1 0 281.400 0.635 50 0 CCAARO C[C@@H]1CCCC[C@H]1NC(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000007448605 170286087 /nfs/dbraw/zinc/28/60/87/170286087.db2.gz DVLCHVKMGLPNAI-DGCLKSJQSA-N 1 0 281.400 0.879 50 0 CCAARO CNC(=O)NC(=O)[C@H](C)[N@H+](C)Cc1ccc(OC)cc1 ZINC000007652708 170295797 /nfs/dbraw/zinc/29/57/97/170295797.db2.gz POKSNYORZDPQEU-JTQLQIEISA-N 1 0 279.340 0.971 50 0 CCAARO C[C@@H]([NH2+]CCCN1CCCC1=O)C(=O)NCc1ccco1 ZINC000007985188 170311660 /nfs/dbraw/zinc/31/16/60/170311660.db2.gz HRLKQPUZBRQNSC-GFCCVEGCSA-N 1 0 293.367 0.886 50 0 CCAARO NC(=O)C1CC[NH+](CC(=O)NC2CCCC2)CC1 ZINC000008736507 170352315 /nfs/dbraw/zinc/35/23/15/170352315.db2.gz SKCXYOSDZOXDQM-UHFFFAOYSA-N 1 0 253.346 0.243 50 0 CCAARO CC[NH+](CC)CCNC(=O)C(=O)Nc1cc(C)on1 ZINC000009305165 170370975 /nfs/dbraw/zinc/37/09/75/170370975.db2.gz JZHFWYPOONWBOF-UHFFFAOYSA-N 1 0 268.317 0.380 50 0 CCAARO C[C@@H]1C(=O)NCCN1C(=O)CCC1CC[NH2+]CC1 ZINC000113214380 411703519 /nfs/dbraw/zinc/70/35/19/411703519.db2.gz JSRYKNVZENLFCU-SNVBAGLBSA-N 1 0 253.346 0.113 50 0 CCAARO COc1nccnc1N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534642243 411829916 /nfs/dbraw/zinc/82/99/16/411829916.db2.gz YUVHCWMMDNUDSS-QWRGUYRKSA-N 1 0 264.329 0.760 50 0 CCAARO C[N@@H+]1CCCC[C@H]1C(=O)NCc1csc(N)n1 ZINC000584888479 411834623 /nfs/dbraw/zinc/83/46/23/411834623.db2.gz OMSWPTPPVRTZAT-VIFPVBQESA-N 1 0 254.359 0.826 50 0 CCAARO CC(=O)NCCNC(=O)c1ccc(C[NH+](C)C)cc1 ZINC000020536441 171240991 /nfs/dbraw/zinc/24/09/91/171240991.db2.gz FHZGSBHAMQGHGH-UHFFFAOYSA-N 1 0 263.341 0.614 50 0 CCAARO C[NH+]1CCN(C[C@@H](O)COc2ccc(F)cc2)CC1 ZINC000022467743 171388546 /nfs/dbraw/zinc/38/85/46/171388546.db2.gz JIKWHLHWBFHJBK-CYBMUJFWSA-N 1 0 268.332 0.813 50 0 CCAARO C[N@@H+]1C[C@@H]2CN(S(=O)(=O)c3ccoc3)C[C@@H]2C1 ZINC000285522091 196313492 /nfs/dbraw/zinc/31/34/92/196313492.db2.gz GLUXTZYZWFXADW-AOOOYVTPSA-N 1 0 256.327 0.462 50 0 CCAARO C[N@@H+](CC(=O)Nc1cnccn1)C[C@@H]1CCOC1 ZINC000659987136 414020724 /nfs/dbraw/zinc/02/07/24/414020724.db2.gz GFOKDZSECMXQLR-JTQLQIEISA-N 1 0 250.302 0.383 50 0 CCAARO COc1ccccc1CN(C)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000038059181 174069134 /nfs/dbraw/zinc/06/91/34/174069134.db2.gz VFLQFRHXMLNJIN-VXGBXAGGSA-N 1 0 264.325 0.376 50 0 CCAARO COC(=O)CCCNC(=O)C[N@@H+]1CCC[C@H](C)C1 ZINC000040466029 174274706 /nfs/dbraw/zinc/27/47/06/174274706.db2.gz OQDKODBOSJCPCO-NSHDSACASA-N 1 0 256.346 0.788 50 0 CCAARO C[C@H]1C[NH+](CCCNC(=O)c2cnccn2)C[C@H](C)O1 ZINC000040511962 174304933 /nfs/dbraw/zinc/30/49/33/174304933.db2.gz XKAAUIIYSXFNFF-RYUDHWBXSA-N 1 0 278.356 0.706 50 0 CCAARO Cc1nc2ccccc2n1CCNC(=O)[C@@H]1C[NH2+]CCO1 ZINC000043800786 175106973 /nfs/dbraw/zinc/10/69/73/175106973.db2.gz CVNGXQQOUGDCMS-AWEZNQCLSA-N 1 0 288.351 0.449 50 0 CCAARO CC[C@@H](C)NC(=O)CC[NH2+]C[C@H]1CNc2ccnn2C1 ZINC000058326311 175618108 /nfs/dbraw/zinc/61/81/08/175618108.db2.gz JYEHFJICKHPKDG-NEPJUHHUSA-N 1 0 279.388 0.819 50 0 CCAARO COC(=O)CN1CCC([NH2+][C@H]2CCSC2)CC1 ZINC000065525930 175747283 /nfs/dbraw/zinc/74/72/83/175747283.db2.gz FZMNGLGJXRWJGP-NSHDSACASA-N 1 0 258.387 0.719 50 0 CCAARO CCNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)c1occc1C ZINC000067458951 175775488 /nfs/dbraw/zinc/77/54/88/175775488.db2.gz VKFXKPOIZZISMA-ZJUUUORDSA-N 1 0 265.313 0.266 50 0 CCAARO COc1c[nH]c(C[N@H+]2C[C@@H]3C[C@@H](O)[C@@H](O)C[C@@H]3C2)cc1=O ZINC000072132172 176321773 /nfs/dbraw/zinc/32/17/73/176321773.db2.gz JELOYPJKGJNPIU-QZHINBJYSA-N 1 0 294.351 0.359 50 0 CCAARO O=C(C[C@H]1COCC[NH2+]1)NCCN1CCc2ccccc21 ZINC000072157017 176328445 /nfs/dbraw/zinc/32/84/45/176328445.db2.gz BHNGJHSKBISIOI-AWEZNQCLSA-N 1 0 289.379 0.544 50 0 CCAARO CN(Cc1[nH]nc2c1CCCCC2)C(=O)[C@H]1C[NH2+]CCO1 ZINC000072163417 176330280 /nfs/dbraw/zinc/33/02/80/176330280.db2.gz JYUNVVMFUQKBGD-CQSZACIVSA-N 1 0 292.383 0.625 50 0 CCAARO CN(C)Cc1nc(C(=O)N[C@H]2CC[C@H]2[NH3+])cs1 ZINC000072165128 176331214 /nfs/dbraw/zinc/33/12/14/176331214.db2.gz CMTQXBVBXHALOG-SFYZADRCSA-N 1 0 254.359 0.424 50 0 CCAARO Cc1c[nH]c(C[N@H+]2C[C@@H]3C[C@H](O)[C@@H](O)C[C@@H]3C2)c(C)c1=O ZINC000072172489 176333186 /nfs/dbraw/zinc/33/31/86/176333186.db2.gz BIKHFTDLDORSLU-NEBZKDRISA-N 1 0 292.379 0.555 50 0 CCAARO Cc1c[nH]c(C[N@@H+]2CCC[C@](O)(CO)C2)c(C)c1=O ZINC000072173867 176333515 /nfs/dbraw/zinc/33/35/15/176333515.db2.gz RDISMEASPDQXPG-CQSZACIVSA-N 1 0 266.341 0.311 50 0 CCAARO CCNS(=O)(=O)N1C[C@H]2CCC[N@@H+]2C[C@@H]1CC ZINC000072298302 176363971 /nfs/dbraw/zinc/36/39/71/176363971.db2.gz KZWYLFJLUAIBFG-WDEREUQCSA-N 1 0 261.391 0.399 50 0 CCAARO O[C@H](CNc1ncnc2c1CC[NH2+]CC2)C(F)(F)F ZINC000072412386 176399006 /nfs/dbraw/zinc/39/90/06/176399006.db2.gz JRMFWCLIUHNUJI-SECBINFHSA-N 1 0 276.262 0.500 50 0 CCAARO O=C(CCn1cnc2ccccc21)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077301665 177250755 /nfs/dbraw/zinc/25/07/55/177250755.db2.gz LSHHWPKWSWDBRP-TZMCWYRMSA-N 1 0 288.351 0.265 50 0 CCAARO O=C1NC2(CC[NH2+]CC2)C(=O)N1Cc1cc(C2CC2)on1 ZINC000077452754 177270685 /nfs/dbraw/zinc/27/06/85/177270685.db2.gz YQUIEMATWNVJQQ-UHFFFAOYSA-N 1 0 290.323 0.726 50 0 CCAARO Cn1cncc1C(=O)N1CCC[C@](O)(C[NH+]2CCCC2)C1 ZINC000077487783 177274201 /nfs/dbraw/zinc/27/42/01/177274201.db2.gz UUJBXLCIMHNUFH-HNNXBMFYSA-N 1 0 292.383 0.483 50 0 CCAARO CN(CCO)Cc1nnc(C2CC[NH+](C)CC2)n1C ZINC000077505766 177275904 /nfs/dbraw/zinc/27/59/04/177275904.db2.gz CEPLXAXZRNYBIP-UHFFFAOYSA-N 1 0 267.377 0.048 50 0 CCAARO C[NH+](C)CCNC(=O)CCc1nc2ccccc2c(=O)[nH]1 ZINC000078238318 177327748 /nfs/dbraw/zinc/32/77/48/177327748.db2.gz YMSBFZBGOMSMEV-UHFFFAOYSA-N 1 0 288.351 0.534 50 0 CCAARO COc1ncccc1C(=O)NCCC[NH+]1CCC(O)CC1 ZINC000078821217 177393652 /nfs/dbraw/zinc/39/36/52/177393652.db2.gz CRZFNBWNHOHTIS-UHFFFAOYSA-N 1 0 293.367 0.667 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)[C@@H]2COc3ccccc3C2)CCO1 ZINC000110539617 274950068 /nfs/dbraw/zinc/95/00/68/274950068.db2.gz ZTKGMZYCNJFBCI-QWHCGFSZSA-N 1 0 276.336 0.424 50 0 CCAARO CCOCC[N@@H+]1CCN([C@H](CC)C(N)=O)C[C@H]1CC ZINC000241588370 276323344 /nfs/dbraw/zinc/32/33/44/276323344.db2.gz PCNBRQKRFOBSIE-CHWSQXEVSA-N 1 0 271.405 0.683 50 0 CCAARO C[N@@H+]1CCC[C@H]1CN1CCN(c2nc[nH]n2)CC1 ZINC000243893548 277079408 /nfs/dbraw/zinc/07/94/08/277079408.db2.gz ARZXICCGYNRMLY-NSHDSACASA-N 1 0 250.350 0.021 50 0 CCAARO CC(C)C[C@H](C[NH3+])NS(=O)(=O)C[C@H]1CCCCO1 ZINC000178959765 277483679 /nfs/dbraw/zinc/48/36/79/277483679.db2.gz LVJXNNUDKIGGIK-VXGBXAGGSA-N 1 0 278.418 0.848 50 0 CCAARO COc1ccnc(N2CCO[C@H](C[NH+](C)C)C2)n1 ZINC000069665703 278066353 /nfs/dbraw/zinc/06/63/53/278066353.db2.gz UCJQTBIIFXLNHM-SNVBAGLBSA-N 1 0 252.318 0.252 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)[C@H](C[NH3+])c2ccccc2)C1 ZINC000061612105 278144668 /nfs/dbraw/zinc/14/46/68/278144668.db2.gz XRSWFKHEIGWZFO-HUUCEWRRSA-N 1 0 289.379 0.856 50 0 CCAARO CC1(C(=O)N2CCN([C@H]3CC[NH2+]C3)CC2)CCC1 ZINC000368009015 278172801 /nfs/dbraw/zinc/17/28/01/278172801.db2.gz LOCAIHNCPGOSEF-LBPRGKRZSA-N 1 0 251.374 0.683 50 0 CCAARO C[C@H]1CN(C(=O)[C@@H]2CCC[NH2+]2)CCN1CC(F)(F)F ZINC000237621936 278406777 /nfs/dbraw/zinc/40/67/77/278406777.db2.gz KRTXNQAVPJJCDH-UWVGGRQHSA-N 1 0 279.306 0.833 50 0 CCAARO Cc1cc(=O)n(C)c(=O)n1CC[NH+]1CCCCC1 ZINC000000392129 278624665 /nfs/dbraw/zinc/62/46/65/278624665.db2.gz NWNCCANOLFTMGN-UHFFFAOYSA-N 1 0 251.330 0.341 50 0 CCAARO CC[C@H](O)C[N@@H+]1CCC[C@H](CNS(=O)(=O)C(C)C)C1 ZINC000095415717 288104484 /nfs/dbraw/zinc/10/44/84/288104484.db2.gz PAPKRQQBMRRNGU-OLZOCXBDSA-N 1 0 292.445 0.797 50 0 CCAARO CC[N@@H+]1CCC[C@](O)(CN2C[C@H](C)O[C@@H](C)C2)C1 ZINC000253388867 279336873 /nfs/dbraw/zinc/33/68/73/279336873.db2.gz MUSALSZMBZNHGT-MELADBBJSA-N 1 0 256.390 0.942 50 0 CCAARO CC(C)N(C)S(=O)(=O)N1CCC[C@@H](C)[C@H]1C[NH3+] ZINC000070177409 279386918 /nfs/dbraw/zinc/38/69/18/279386918.db2.gz WOYCJFOERQVECA-GHMZBOCLSA-N 1 0 263.407 0.631 50 0 CCAARO C[NH+](C)CC(=O)N[C@@H](CC(N)=O)C1CCCCC1 ZINC000097165039 289076252 /nfs/dbraw/zinc/07/62/52/289076252.db2.gz PSPMBCDINGPOAH-NSHDSACASA-N 1 0 255.362 0.489 50 0 CCAARO CNC(=O)C1(C(=O)N2CCC[C@@H]([C@H](C)[NH3+])C2)CC1 ZINC000156304404 290348470 /nfs/dbraw/zinc/34/84/70/290348470.db2.gz RGUUUENOBBBPKO-VHSXEESVSA-N 1 0 253.346 0.098 50 0 CCAARO O=C(CCCOc1ccccc1)NC[C@@]1(O)CC[NH2+]C1 ZINC000244882512 295471935 /nfs/dbraw/zinc/47/19/35/295471935.db2.gz XTGWNTRIXHVWBI-OAHLLOKOSA-N 1 0 278.352 0.686 50 0 CCAARO C[C@H](C[NH+]1CCCCC1)NS(=O)(=O)C[C@@H]1CCCO1 ZINC000189128216 327766650 /nfs/dbraw/zinc/76/66/50/327766650.db2.gz GFEDJKHVZJSPQZ-OLZOCXBDSA-N 1 0 290.429 0.959 50 0 CCAARO CN(Cc1cc[nH]n1)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000218922771 327927578 /nfs/dbraw/zinc/92/75/78/327927578.db2.gz YTYWFBZTUMTVHM-UHFFFAOYSA-N 1 0 273.344 0.623 50 0 CCAARO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCC1)c1cncc(F)c1 ZINC000534582550 328312247 /nfs/dbraw/zinc/31/22/47/328312247.db2.gz WGEAOIBGRZFBET-STQMWFEESA-N 1 0 279.315 0.814 50 0 CCAARO O=C(NCc1ccc(N2CCCC2=O)cc1)[C@H]1C=CC[NH2+]1 ZINC000534584947 328314994 /nfs/dbraw/zinc/31/49/94/328314994.db2.gz UUJYYWRIBQETEN-CQSZACIVSA-N 1 0 285.347 0.958 50 0 CCAARO [NH3+][C@@H]1[C@@H]2CC[C@H]1CN(C(=O)COC[C@H]1CCCCO1)C2 ZINC000534585569 328315282 /nfs/dbraw/zinc/31/52/82/328315282.db2.gz KUDHSOGFJNJSDT-QVHKTLOISA-N 1 0 282.384 0.768 50 0 CCAARO CN(Cc1cnc2ccccc2n1)C(=O)[C@H]1C[NH2+]CCO1 ZINC000534587321 328316009 /nfs/dbraw/zinc/31/60/09/328316009.db2.gz FKRHRUFFAKKIFX-CQSZACIVSA-N 1 0 286.335 0.577 50 0 CCAARO O=C(CCC(=O)c1ccccc1)N[C@@H]1C[NH2+]C[C@H]1O ZINC000534587398 328316123 /nfs/dbraw/zinc/31/61/23/328316123.db2.gz VEJXGZIFFOVQTF-DGCLKSJQSA-N 1 0 262.309 0.098 50 0 CCAARO Cc1ccc(OCCS(=O)(=O)N2CC[C@H]([NH3+])C2)cc1 ZINC000534591505 328318285 /nfs/dbraw/zinc/31/82/85/328318285.db2.gz HMGTYIDUNMOTLW-LBPRGKRZSA-N 1 0 284.381 0.737 50 0 CCAARO COc1ccc(C(=O)NC[C@@H]2CC[NH2+]C[C@H]2O)cc1O ZINC000534593159 328318893 /nfs/dbraw/zinc/31/88/93/328318893.db2.gz VRZRDOPFNMYFLX-CMPLNLGQSA-N 1 0 280.324 0.101 50 0 CCAARO CC(C)[C@@H](NC(=O)N1CC(O)C1)c1nccn1C ZINC000534593360 328319024 /nfs/dbraw/zinc/31/90/24/328319024.db2.gz OMBMTXIJFCFXIX-SNVBAGLBSA-N 1 0 252.318 0.503 50 0 CCAARO O=C(Nc1ccc(F)c(Cl)c1)N[C@@H]1C[NH2+]C[C@H]1O ZINC000534629400 328328244 /nfs/dbraw/zinc/32/82/44/328328244.db2.gz MBTJLBJTJPFOKO-NXEZZACHSA-N 1 0 273.695 0.933 50 0 CCAARO COC(=O)c1cc(O)cc(C(=O)N2CCC[C@@H]([NH3+])C2)c1 ZINC000534632428 328332051 /nfs/dbraw/zinc/33/20/51/328332051.db2.gz JOGKFCXTBWNPSQ-LLVKDONJSA-N 1 0 278.308 0.742 50 0 CCAARO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCC1)c1cncc(O)c1 ZINC000534639971 328335561 /nfs/dbraw/zinc/33/55/61/328335561.db2.gz OHVDXOIXQVTDEZ-STQMWFEESA-N 1 0 277.324 0.380 50 0 CCAARO O=C([C@H]1C=CC[NH2+]1)N1CCCN(c2ncccn2)CC1 ZINC000534648557 328343540 /nfs/dbraw/zinc/34/35/40/328343540.db2.gz ZIWLDUPYPCOXPQ-GFCCVEGCSA-N 1 0 273.340 0.043 50 0 CCAARO [NH3+][C@@H]1CN(S(=O)(=O)c2cc3ccccc3s2)C[C@H]1O ZINC000534654449 328339183 /nfs/dbraw/zinc/33/91/83/328339183.db2.gz OHVQNBDIFHLJSW-NXEZZACHSA-N 1 0 298.389 0.594 50 0 CCAARO C[C@H](C[NH+]1CCCCC1)C(=O)NCCn1ccnn1 ZINC000534655981 328339908 /nfs/dbraw/zinc/33/99/08/328339908.db2.gz OOKJFZWOUJRDCK-GFCCVEGCSA-N 1 0 265.361 0.516 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccncc1Cl ZINC000091456731 328448672 /nfs/dbraw/zinc/44/86/72/328448672.db2.gz KNFWBOGKGBAUGX-UWVGGRQHSA-N 1 0 255.705 0.452 50 0 CCAARO CN(Cc1nccs1)C(=O)C[C@H]1C[NH2+]CCO1 ZINC000388742475 328450671 /nfs/dbraw/zinc/45/06/71/328450671.db2.gz IPZWKTRTXVEGRB-VIFPVBQESA-N 1 0 255.343 0.480 50 0 CCAARO CCN1CN(C(=O)N[C@H](C)C(C)(C)C[NH+](C)C)CC1=O ZINC000195580057 336056800 /nfs/dbraw/zinc/05/68/00/336056800.db2.gz HGEXUWBCNKDWIL-LLVKDONJSA-N 1 0 284.404 0.794 50 0 CCAARO Cc1ccc(C[N@@H+]2CCN(CCO)C[C@H]2CCO)cc1 ZINC000104555374 533933023 /nfs/dbraw/zinc/93/30/23/533933023.db2.gz UODMAAHWJBJGTE-MRXNPFEDSA-N 1 0 278.396 0.856 50 0 CCAARO C[C@@H](C(=O)NCCCn1ccccc1=O)[NH+]1CCCC1 ZINC000670446002 545235615 /nfs/dbraw/zinc/23/56/15/545235615.db2.gz SJEDMGRRNZHKFU-ZDUSSCGKSA-N 1 0 277.368 0.839 50 0 CCAARO Cc1cnn(CC(=O)N2CCOC[C@@H](C[NH+](C)C)C2)c1 ZINC000670439317 545235082 /nfs/dbraw/zinc/23/50/82/545235082.db2.gz AEEAZPGTWZLVGK-ZDUSSCGKSA-N 1 0 280.372 0.228 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CN1CCc2c(c(C(N)=O)nn2C)C1 ZINC000670437700 545235112 /nfs/dbraw/zinc/23/51/12/545235112.db2.gz RTCWLNQORXFHAG-NSHDSACASA-N 1 0 291.399 0.361 50 0 CCAARO CC(C)C[N@@H+]1CC[C@H](CN(C)c2cncc(C(N)=O)n2)C1 ZINC000670437754 545235129 /nfs/dbraw/zinc/23/51/29/545235129.db2.gz PGTPKYYMJREMMY-GFCCVEGCSA-N 1 0 291.399 0.990 50 0 CCAARO CC(C)OCC(=O)N1CC[C@@H](N2CC[NH+](C)CC2)C1 ZINC000670451950 545236088 /nfs/dbraw/zinc/23/60/88/545236088.db2.gz PNYQYMOWNJOLNF-CYBMUJFWSA-N 1 0 269.389 0.260 50 0 CCAARO CN1C(=O)N(C)C2(CC[NH+](CC[C@H]3CCOC3)CC2)C1=O ZINC000670457152 545236456 /nfs/dbraw/zinc/23/64/56/545236456.db2.gz MPYOUWCALAKHQC-LBPRGKRZSA-N 1 0 295.383 0.771 50 0 CCAARO CC(C)n1cnnc1CN1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000670465110 545237040 /nfs/dbraw/zinc/23/70/40/545237040.db2.gz MRBRXIJQVDJOKW-STQMWFEESA-N 1 0 279.388 0.500 50 0 CCAARO CO[C@@H](C)CS(=O)(=O)N1CC[C@]2(CC[NH2+]C2)C1 ZINC000261994103 536881285 /nfs/dbraw/zinc/88/12/85/536881285.db2.gz FHNQWVHKYYQWGR-QWRGUYRKSA-N 1 0 262.375 0.037 50 0 CCAARO C[C@@H](c1ccncn1)[NH+](C)CCc1c[nH]c(=O)n(C)c1=O ZINC000253536225 566831711 /nfs/dbraw/zinc/83/17/11/566831711.db2.gz BRBJMMBAPQBSEZ-JTQLQIEISA-N 1 0 289.339 0.511 50 0 CCAARO Cn1ccc(C(=O)N[C@H]2C[C@@H]([NH+](C)C)C2(C)C)cc1=O ZINC000585089413 581630382 /nfs/dbraw/zinc/63/03/82/581630382.db2.gz LLVXBWAYHOSTLJ-NWDGAFQWSA-N 1 0 277.368 0.844 50 0 CCAARO CC(=O)c1ccc(S(N)(=O)=O)cc1NC[C@H](C)[NH+](C)C ZINC000952992723 614255421 /nfs/dbraw/zinc/25/54/21/614255421.db2.gz RTIQMGGVDMZPHP-VIFPVBQESA-N 1 0 299.396 0.899 50 0 CCAARO CC1(C)[C@H](NC(=O)c2ccccc2OCC(N)=O)C[C@@H]1[NH3+] ZINC000864091901 614848663 /nfs/dbraw/zinc/84/86/63/614848663.db2.gz ITNFNDCUCTWMPC-NWDGAFQWSA-N 1 0 291.351 0.406 50 0 CCAARO CCCNC(=O)c1ccc(C)c(NC(=O)[C@@H]([NH3+])CO)c1 ZINC000952969079 614874541 /nfs/dbraw/zinc/87/45/41/614874541.db2.gz AWDORYPOLIDXDK-NSHDSACASA-N 1 0 279.340 0.393 50 0 CCAARO CC[C@H](C(=O)NCC(=O)N1CCCC1)[N@H+](C)CC ZINC000952967050 615605756 /nfs/dbraw/zinc/60/57/56/615605756.db2.gz YSQCJPIFWJZJIZ-LLVKDONJSA-N 1 0 255.362 0.455 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNCc2cnc(C)nc2)C1 ZINC000952979988 616412084 /nfs/dbraw/zinc/41/20/84/616412084.db2.gz SXQOVJIIGHREJM-CYBMUJFWSA-N 1 0 264.373 0.843 50 0 CCAARO Cc1cccc(N2CCN([C@H]3C[C@H]([NH3+])C[C@@H]3O)CC2)c1 ZINC000864096514 645172463 /nfs/dbraw/zinc/17/24/63/645172463.db2.gz BZLWAZFRGYUTCB-BPUTZDHNSA-N 1 0 275.396 0.968 50 0 CCAARO Oc1cccc(N2CCN(C[C@H]3C[NH2+]CCO3)CC2)c1 ZINC000864096801 645172614 /nfs/dbraw/zinc/17/26/14/645172614.db2.gz IERKNZAISPFVTP-OAHLLOKOSA-N 1 0 277.368 0.503 50 0 CCAARO OCCN1CC[NH+]([C@@H]2CCN(c3ccccc3)C2)CC1 ZINC000952972025 649614053 /nfs/dbraw/zinc/61/40/53/649614053.db2.gz ZAQPENGJQYSKTM-MRXNPFEDSA-N 1 0 275.396 0.875 50 0 CCAARO Cc1ccc(NC(=O)[C@@H]([NH3+])CO)cc1NC(=O)C(C)C ZINC000952991505 649614876 /nfs/dbraw/zinc/61/48/76/649614876.db2.gz TUFAUAJQDNWZQE-NSHDSACASA-N 1 0 279.340 0.848 50 0 CCAARO O=C(c1ccon1)N1C[C@H](CO)C[C@H](C[NH+]2CCCC2)C1 ZINC000091768884 649710153 /nfs/dbraw/zinc/71/01/53/649710153.db2.gz QSQCGNJZTYBLEI-CHWSQXEVSA-N 1 0 293.367 0.841 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)/C=C/c1cncn1C ZINC000408523615 804239884 /nfs/dbraw/zinc/23/98/84/804239884.db2.gz UFKKNLWQWSJENN-VOTSOKGWSA-N 1 0 262.357 0.986 50 0 CCAARO Cc1cc(=O)cc(C(=O)NCC[N@@H+]2CCCC[C@H]2CO)[nH]1 ZINC000426401612 812789117 /nfs/dbraw/zinc/78/91/17/812789117.db2.gz DLSVHJIWAJXVHC-LBPRGKRZSA-N 1 0 293.367 0.260 50 0 CCAARO C[C@@H](CCC(=O)NCCc1cn[nH]n1)[NH+]1CCCC1 ZINC000426431067 812799469 /nfs/dbraw/zinc/79/94/69/812799469.db2.gz KYCHLFDJJHJVOQ-NSHDSACASA-N 1 0 265.361 0.728 50 0 CCAARO C[C@@H](C(=O)N1CC(c2ccncc2)C1)N1CCN(C)CC1 ZINC000426502841 812840142 /nfs/dbraw/zinc/84/01/42/812840142.db2.gz FGBQXPINTBXPIW-ZDUSSCGKSA-N 1 0 288.395 0.643 50 0 CCAARO CC(C)(C)[N@@H+]1CC[C@H](NC(=O)c2cc(N)n[nH]2)C1 ZINC000710356790 819826836 /nfs/dbraw/zinc/82/68/36/819826836.db2.gz IZKMOSNRGUINEZ-QMMMGPOBSA-N 1 0 251.334 0.595 50 0 CCAARO CC(=O)c1ccc(C(=O)N[C@H]2C[NH2+]CC[C@H]2O)s1 ZINC000820604418 821448178 /nfs/dbraw/zinc/44/81/78/821448178.db2.gz LVSGKVMRNSPQNE-DTWKUNHWSA-N 1 0 268.338 0.403 50 0 CCAARO CC(C)CC(=O)N1CCC(NC(=O)[C@@H]2CC[NH2+]2)CC1 ZINC000820906082 821454545 /nfs/dbraw/zinc/45/45/45/821454545.db2.gz OREGRGVIHRNSJL-LBPRGKRZSA-N 1 0 267.373 0.502 50 0 CCAARO C[C@@H](CN1CCCCC1)[NH2+]CCC1N=NC(=O)N1C ZINC000821260167 821459690 /nfs/dbraw/zinc/45/96/90/821459690.db2.gz QYJZRAOEWPQGFO-NSHDSACASA-N 1 0 267.377 0.527 50 0 CCAARO CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@@H]([NH+](C)C)CN2C1=O ZINC000821429304 821463566 /nfs/dbraw/zinc/46/35/66/821463566.db2.gz ORVGQCAXESGAKU-VWYCJHECSA-N 1 0 253.346 0.062 50 0 CCAARO Cc1nccn1C[C@@H](C)[NH2+]CCSc1nnnn1C ZINC000821495567 821465047 /nfs/dbraw/zinc/46/50/47/821465047.db2.gz HXYQHNGJOLGTSO-SECBINFHSA-N 1 0 281.389 0.485 50 0 CCAARO CCCS(=O)(=O)N1CCOC[C@@H](C[NH+](C)C)C1 ZINC000822992435 821503292 /nfs/dbraw/zinc/50/32/92/821503292.db2.gz PJPNYPUHTBONHE-NSHDSACASA-N 1 0 264.391 0.236 50 0 CCAARO CCc1nccn1C[C@H](C)[NH2+]CCc1ncnn1C ZINC000823557596 821524950 /nfs/dbraw/zinc/52/49/50/821524950.db2.gz WLUAZTMSPKENHH-NSHDSACASA-N 1 0 262.361 0.795 50 0 CCAARO CN(C)CC[N@H+](C)C1CCN(C(=O)c2nccn2C)CC1 ZINC000823692163 821532202 /nfs/dbraw/zinc/53/22/02/821532202.db2.gz IHPANGCSSSZDKG-UHFFFAOYSA-N 1 0 293.415 0.518 50 0 CCAARO CC(C)[N@@H+]1CC[C@@H](CN(C)CCS(C)(=O)=O)C1 ZINC000823690257 821532321 /nfs/dbraw/zinc/53/23/21/821532321.db2.gz UAFDQPHJADIWRU-LBPRGKRZSA-N 1 0 262.419 0.693 50 0 CCAARO C[NH+]1CCN(C2(CNS(C)(=O)=O)CCCC2)CC1 ZINC000823789335 821541578 /nfs/dbraw/zinc/54/15/78/821541578.db2.gz DIEMSTWOSIPMTJ-UHFFFAOYSA-N 1 0 275.418 0.096 50 0 CCAARO C[N@@H+]1CCOC[C@H](CNC(=O)c2ccc[nH]c2=O)C1 ZINC000823801000 821541864 /nfs/dbraw/zinc/54/18/64/821541864.db2.gz HARWSBQBCSXHCS-SNVBAGLBSA-N 1 0 265.313 0.095 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)CCCn1cncn1 ZINC000828025708 821723664 /nfs/dbraw/zinc/72/36/64/821723664.db2.gz JBVGHRHRTDHKQZ-UHFFFAOYSA-N 1 0 288.355 0.412 50 0 CCAARO Cc1ncn(CCNC(=O)N[C@H]2CC[NH2+]C2)c1C ZINC000828034720 821725650 /nfs/dbraw/zinc/72/56/50/821725650.db2.gz QWBOIGOPDLPJII-NSHDSACASA-N 1 0 251.334 0.161 50 0 CCAARO OC[C@@H]1CCC[N@H+](CCNc2ccncc2F)C1 ZINC000828711230 821813453 /nfs/dbraw/zinc/81/34/53/821813453.db2.gz SZWJNHZGAXMAMH-LLVKDONJSA-N 1 0 253.321 0.759 50 0 CCAARO C[N@@H+]1CCN(Cc2ccncc2F)C[C@H]1CCO ZINC000828747292 821823183 /nfs/dbraw/zinc/82/31/83/821823183.db2.gz VTQGKEJNLAYQFW-GFCCVEGCSA-N 1 0 253.321 0.719 50 0 CCAARO CC[C@H](C(=O)NCC1CC[NH+](CCO)CC1)[N@H+](C)CC ZINC000828759856 821830216 /nfs/dbraw/zinc/83/02/16/821830216.db2.gz IABPALUYUSUQAR-CQSZACIVSA-N 1 0 285.432 0.537 50 0 CCAARO C[C@H]1CC[C@@H](CNC(=O)c2ccc(C(N)=O)cc2)[N@@H+]1C ZINC000585079779 839579740 /nfs/dbraw/zinc/57/97/40/839579740.db2.gz KPATWBOFERPSII-GWCFXTLKSA-N 1 0 275.352 0.998 50 0 CCAARO C[C@@H]1[C@H]([NH+](C)C)CCN1Cc1nnnn1C(C)(C)C ZINC000585116306 839605817 /nfs/dbraw/zinc/60/58/17/839605817.db2.gz PYRDJNYYBVYUSO-GHMZBOCLSA-N 1 0 266.393 0.953 50 0 CCAARO Cc1ccc(NC(=O)Cn2nnc([C@@H]3CC[NH2+]C3)n2)cc1 ZINC000952876401 841580519 /nfs/dbraw/zinc/58/05/19/841580519.db2.gz PKLQBQICLNRXAR-LLVKDONJSA-N 1 0 286.339 0.697 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)c1ccnnc1 ZINC000885939241 848416076 /nfs/dbraw/zinc/41/60/76/848416076.db2.gz YZCWRILDHXGELU-UHFFFAOYSA-N 1 0 257.297 0.444 50 0 CCAARO O=C(c1nc2ncccn2n1)N1CC[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000220624107 230397679 /nfs/dbraw/zinc/39/76/79/230397679.db2.gz GJDCKGDHJXUNBV-ZJUUUORDSA-N 1 0 272.312 0.091 50 0 CCAARO Cc1cc(F)ccc1CCNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000094956128 349579120 /nfs/dbraw/zinc/57/91/20/349579120.db2.gz AEKAVOHWUBCTKW-CHWSQXEVSA-N 1 0 266.316 0.516 50 0 CCAARO Cc1nc(CNC(=O)CCC[NH+]2CCCCC2)cc(=O)[nH]1 ZINC000095361510 349603164 /nfs/dbraw/zinc/60/31/64/349603164.db2.gz UILJRURGWACRLW-UHFFFAOYSA-N 1 0 292.383 0.961 50 0 CCAARO COC[C@@H]1C[N@H+](Cc2cnn(C)c2)C[C@H]1C(=O)N(C)C ZINC000253414373 352533839 /nfs/dbraw/zinc/53/38/39/352533839.db2.gz XGQMUBMBQLRXTM-QWHCGFSZSA-N 1 0 280.372 0.203 50 0 CCAARO C[NH+]1CCN(CCNC(=O)[C@H]2C[C@@H]2c2ccco2)CC1 ZINC000095385600 349605815 /nfs/dbraw/zinc/60/58/15/349605815.db2.gz OTHOGKVKPQPPNY-STQMWFEESA-N 1 0 277.368 0.747 50 0 CCAARO CCCc1nnc(N2CCN(C[C@H](O)C[NH+](C)C)CC2)o1 ZINC000095382793 349606307 /nfs/dbraw/zinc/60/63/07/349606307.db2.gz BNEJGLKSBVCFBR-GFCCVEGCSA-N 1 0 297.403 0.067 50 0 CCAARO CCOC[C@H](O)C[N@@H+]1CCCC[C@@H]1C(=O)N1CCCC1 ZINC000095396832 349607025 /nfs/dbraw/zinc/60/70/25/349607025.db2.gz USDXQTYBGNRRDG-ZIAGYGMSSA-N 1 0 284.400 0.861 50 0 CCAARO CCc1ncc(C(=O)NCCC[N@@H+]2CCC[C@@H](O)C2)cn1 ZINC000095392267 349607359 /nfs/dbraw/zinc/60/73/59/349607359.db2.gz WGAQTDBXKKZNGM-CYBMUJFWSA-N 1 0 292.383 0.616 50 0 CCAARO NS(=O)(=O)N1CCC[N@H+](CCC2CCCC2)CC1 ZINC000095401463 349608469 /nfs/dbraw/zinc/60/84/69/349608469.db2.gz SKLAILWTKNVTDR-UHFFFAOYSA-N 1 0 275.418 0.778 50 0 CCAARO CS[C@@H]1CCCC[N@H+](CCNS(C)(=O)=O)C1 ZINC000095432362 349610312 /nfs/dbraw/zinc/61/03/12/349610312.db2.gz OVFHWMPZQVRHHZ-SNVBAGLBSA-N 1 0 266.432 0.753 50 0 CCAARO CCc1cc(NC2CC[NH+](CCO)CC2)ncn1 ZINC000095375999 349605471 /nfs/dbraw/zinc/60/54/71/349605471.db2.gz GQYWWEUASUDUSO-UHFFFAOYSA-N 1 0 250.346 0.908 50 0 CCAARO CCc1nn(C)c(CC)c1S(=O)(=O)N[C@H]1CC[NH2+]C1 ZINC000095467163 349613669 /nfs/dbraw/zinc/61/36/69/349613669.db2.gz XIURPRLQYRRKJE-VIFPVBQESA-N 1 0 286.401 0.185 50 0 CCAARO Cc1nc(CNC(=O)[C@H]2CCC[N@@H+](C(C)C)C2)cc(=O)[nH]1 ZINC000095501765 349614865 /nfs/dbraw/zinc/61/48/65/349614865.db2.gz JDNGYXCXUOWITC-LBPRGKRZSA-N 1 0 292.383 0.815 50 0 CCAARO Cc1cccc(NC[C@H]2CC[N@H+](CCC(N)=O)C2)n1 ZINC000097203968 349633855 /nfs/dbraw/zinc/63/38/55/349633855.db2.gz PLOZMDFDWXGRRR-GFCCVEGCSA-N 1 0 262.357 0.999 50 0 CCAARO C[N@@H+]1CCC[C@H](CNC(=O)CN2CCCC2=O)C1 ZINC000108343488 349746851 /nfs/dbraw/zinc/74/68/51/349746851.db2.gz NPBJXXOBHPZNLU-LLVKDONJSA-N 1 0 253.346 0.067 50 0 CCAARO CN1CCO[C@H](C[NH2+]Cc2cccc3c2OCCO3)C1 ZINC000112838752 349793491 /nfs/dbraw/zinc/79/34/91/349793491.db2.gz WEFXNVNQYCUIBT-CYBMUJFWSA-N 1 0 278.352 0.878 50 0 CCAARO C[NH+](C)CCn1ccc(NC(=O)COC[C@@H]2CCOC2)n1 ZINC000117636715 349887600 /nfs/dbraw/zinc/88/76/00/349887600.db2.gz PYZXCESGRVYZSR-GFCCVEGCSA-N 1 0 296.371 0.436 50 0 CCAARO C[N@H+](C1CCCC1)C(C)(C)C(=O)NCCNC(N)=O ZINC000095981774 282336518 /nfs/dbraw/zinc/33/65/18/282336518.db2.gz WKMABPLCLDGZPJ-UHFFFAOYSA-N 1 0 270.377 0.424 50 0 CCAARO O=C(NC[C@@H]1C[NH2+]C[C@@H]1O)[C@H]1CCc2ccccc21 ZINC000262360435 137040209 /nfs/dbraw/zinc/04/02/09/137040209.db2.gz VCHHNJLTARDVEC-UBHSHLNASA-N 1 0 260.337 0.413 50 0 CCAARO C[NH2+][C@@H](C(=O)N1CCOC(C)(C)C1)c1cnn(C)c1 ZINC000262282460 137034605 /nfs/dbraw/zinc/03/46/05/137034605.db2.gz XIMOPZBZHCRCDV-LLVKDONJSA-N 1 0 266.345 0.318 50 0 CCAARO CCOCCCNC(=O)CN1CC[NH+](CC)CC1 ZINC000342332443 137088613 /nfs/dbraw/zinc/08/86/13/137088613.db2.gz GNSCSTPWWVDTPU-UHFFFAOYSA-N 1 0 257.378 0.167 50 0 CCAARO CS(=O)(=O)c1ccc(N2CC[NH2+]CC2)c(F)c1 ZINC000000154119 347940972 /nfs/dbraw/zinc/94/09/72/347940972.db2.gz CMYAOPCJWBOQNZ-UHFFFAOYSA-N 1 0 258.318 0.639 50 0 CCAARO Cc1ccccc1OC[C@@H](O)CN1CC[NH2+]CC1 ZINC000019668688 348066678 /nfs/dbraw/zinc/06/66/78/348066678.db2.gz DKUQBZHTHQFDKN-ZDUSSCGKSA-N 1 0 250.342 0.640 50 0 CCAARO CC(C)CC[N@@H+]1CCN2C(=O)[C@H](C(C)C)NC(=O)[C@H]2C1 ZINC000014539623 348035578 /nfs/dbraw/zinc/03/55/78/348035578.db2.gz WKJWYGLMSPATOH-OLZOCXBDSA-N 1 0 281.400 0.700 50 0 CCAARO Cc1cc(N[C@@H](C)Cn2cncn2)nc(N(C)C)[nH+]1 ZINC000032593072 348134963 /nfs/dbraw/zinc/13/49/63/348134963.db2.gz VVFIMVAWBXSLGK-JTQLQIEISA-N 1 0 261.333 0.943 50 0 CCAARO CCc1cc(NCc2nc[nH]n2)nc(N2CCOCC2)[nH+]1 ZINC000032560980 348135229 /nfs/dbraw/zinc/13/52/29/348135229.db2.gz GJSOGXXQJLVSHU-UHFFFAOYSA-N 1 0 289.343 0.606 50 0 CCAARO c1ccc2c(c1)CC[N@@H+](CCNc1ccc3nnnn3n1)C2 ZINC000032779302 348139137 /nfs/dbraw/zinc/13/91/37/348139137.db2.gz FOLGXJUDTNETDR-UHFFFAOYSA-N 1 0 295.350 0.990 50 0 CCAARO Cn1cc(S(=O)(=O)NCC2([NH3+])CCCCC2)cn1 ZINC000036266641 348161761 /nfs/dbraw/zinc/16/17/61/348161761.db2.gz AJTRSFFLAASLJP-UHFFFAOYSA-N 1 0 272.374 0.360 50 0 CCAARO O=C([C@H]1CC(=O)N(Cc2ccccc2)C1)N1CC[NH2+]CC1 ZINC000032051204 348129370 /nfs/dbraw/zinc/12/93/70/348129370.db2.gz HRCNYMQFUXNAKC-AWEZNQCLSA-N 1 0 287.363 0.467 50 0 CCAARO [NH3+][C@H]1CCN(S(=O)(=O)c2cccc3cnccc32)C1 ZINC000039325681 348228874 /nfs/dbraw/zinc/22/88/74/348228874.db2.gz UPQYXCQOFBBQBS-NSHDSACASA-N 1 0 277.349 0.957 50 0 CCAARO NC(=O)c1ccc(/C=C\C(=O)N2CC[C@@H]([NH3+])C2)cc1 ZINC000254913608 352538956 /nfs/dbraw/zinc/53/89/56/352538956.db2.gz UWFXMLFTUFWNSR-GCLPIYDQSA-N 1 0 259.309 0.358 50 0 CCAARO Cc1ccc(F)c(C(=O)N2CCO[C@H](C[NH3+])C2)c1 ZINC000052980554 348518630 /nfs/dbraw/zinc/51/86/30/348518630.db2.gz RSNQGUUBUKIOOW-SNVBAGLBSA-N 1 0 252.289 0.934 50 0 CCAARO C[N@@H+](Cc1ccccc1)C[C@@H](O)CN1CCOCC1 ZINC000061170759 348651578 /nfs/dbraw/zinc/65/15/78/348651578.db2.gz GKLWMMZWPBGEAT-OAHLLOKOSA-N 1 0 264.369 0.812 50 0 CCAARO CC[C@H](C)NC(=O)CC[NH2+]C[C@@H]1CNc2ccnn2C1 ZINC000058326308 348625293 /nfs/dbraw/zinc/62/52/93/348625293.db2.gz JYEHFJICKHPKDG-NWDGAFQWSA-N 1 0 279.388 0.819 50 0 CCAARO CC[N@@H+]1CC[C@H](CNC(=O)NCc2cc[nH]n2)C1 ZINC000065419205 348715310 /nfs/dbraw/zinc/71/53/10/348715310.db2.gz IQJDNQFFULNSPC-SNVBAGLBSA-N 1 0 251.334 0.551 50 0 CCAARO O=C(CO)NC[C@H]1CC[N@H+](Cc2cccc(O)c2)C1 ZINC000067756925 348783930 /nfs/dbraw/zinc/78/39/30/348783930.db2.gz SUWLRNXIJNPLJI-GFCCVEGCSA-N 1 0 264.325 0.323 50 0 CCAARO CCc1nn(C)c(Cl)c1CN1CCO[C@@H](C[NH3+])C1 ZINC000067770012 348784177 /nfs/dbraw/zinc/78/41/77/348784177.db2.gz MRERPZZMZKWSIQ-VIFPVBQESA-N 1 0 272.780 0.795 50 0 CCAARO CC(C)NC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)c1ccncc1 ZINC000067881119 348789123 /nfs/dbraw/zinc/78/91/23/348789123.db2.gz LBOJMMKRPSPFAU-RYUDHWBXSA-N 1 0 276.340 0.148 50 0 CCAARO CC(C)NC(=O)[C@@H](C)[NH+]1CCC(N2CCCC2=O)CC1 ZINC000069325911 348840199 /nfs/dbraw/zinc/84/01/99/348840199.db2.gz IVRQOYAWYNSGFP-GFCCVEGCSA-N 1 0 281.400 0.986 50 0 CCAARO Cc1nc(CN2CCC[C@H]([NH2+]Cc3cnn(C)c3)C2)no1 ZINC000069444165 348845572 /nfs/dbraw/zinc/84/55/72/348845572.db2.gz VOSMGWFTHPWBIO-ZDUSSCGKSA-N 1 0 290.371 0.866 50 0 CCAARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]CC(=O)N2CCO[C@H](C)C2)c1 ZINC000069592264 348853966 /nfs/dbraw/zinc/85/39/66/348853966.db2.gz SJFMNERLDTXCBT-MGPQQGTHSA-N 1 0 294.399 0.978 50 0 CCAARO O=C(C[N@H+]1CCC[C@H]1CO)NCc1ccc2c(c1)OCO2 ZINC000069738003 348858555 /nfs/dbraw/zinc/85/85/55/348858555.db2.gz QJEDYNOCENCQJA-LBPRGKRZSA-N 1 0 292.335 0.488 50 0 CCAARO Cc1noc([C@H](C)N2CCO[C@H](C[NH+](C)C)C2)n1 ZINC000069780298 348860541 /nfs/dbraw/zinc/86/05/41/348860541.db2.gz PGLMWZDDDRTSJM-GXSJLCMTSA-N 1 0 254.334 0.701 50 0 CCAARO C[NH+](C)C[C@@H]1CN(C[C@H](O)COCc2ccco2)CCO1 ZINC000069817644 348862669 /nfs/dbraw/zinc/86/26/69/348862669.db2.gz DUVPWERGIYREQO-DZGCQCFKSA-N 1 0 298.383 0.420 50 0 CCAARO C[NH+](C)C[C@@H]1CN(CCC(=O)NC2CCCC2)CCO1 ZINC000070037158 348869844 /nfs/dbraw/zinc/86/98/44/348869844.db2.gz XNHVNQHMBSDGDT-CQSZACIVSA-N 1 0 283.416 0.698 50 0 CCAARO [NH3+]C1(Cc2cc(C[NH+]3CCCCC3)on2)COC1 ZINC000070633545 348893734 /nfs/dbraw/zinc/89/37/34/348893734.db2.gz PMMPLFHKNNZBBJ-UHFFFAOYSA-N 1 0 251.330 0.931 50 0 biogenic,in-vitro CCAARO COc1ccnc(N2CC[N@H+](C[C@@H](C)O)[C@H](C)C2)n1 ZINC000071859493 348911759 /nfs/dbraw/zinc/91/17/59/348911759.db2.gz DPWMXEARYIONOI-GHMZBOCLSA-N 1 0 266.345 0.377 50 0 CCAARO Cc1cnn(CC[NH2+]CCCN2CCCC2=O)c1 ZINC000072253154 348917273 /nfs/dbraw/zinc/91/72/73/348917273.db2.gz ZUHJHIYXRZTEOE-UHFFFAOYSA-N 1 0 250.346 0.794 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(Cc2nnc(C3CC3)n2C)C[C@H]1C ZINC000072279675 348919475 /nfs/dbraw/zinc/91/94/75/348919475.db2.gz ANAAIIHXTGGSOM-VXGBXAGGSA-N 1 0 293.415 0.579 50 0 CCAARO CC[N@@H+]1CCC[C@H]1CNC(=O)c1ccc(C)[nH]c1=O ZINC000075119087 349022271 /nfs/dbraw/zinc/02/22/71/349022271.db2.gz NETPRQFPZOYGDU-NSHDSACASA-N 1 0 263.341 0.897 50 0 CCAARO C[C@H](O)C[NH+]1CCN(C[C@@H](O)c2cccc(F)c2)CC1 ZINC000075132656 349024160 /nfs/dbraw/zinc/02/41/60/349024160.db2.gz OOAATVMBLHIVCC-SWLSCSKDSA-N 1 0 282.359 0.858 50 0 CCAARO C[C@@H]1CN=C(N2CC[NH+](CC(C)(C)O)CC2)S1 ZINC000079497296 349179958 /nfs/dbraw/zinc/17/99/58/349179958.db2.gz LNSMPTQUTHGSBX-SNVBAGLBSA-N 1 0 257.403 0.866 50 0 CCAARO Cc1nc2[nH]ccc2c(N2CC[NH+](CCCO)CC2)n1 ZINC000079047591 349165964 /nfs/dbraw/zinc/16/59/64/349165964.db2.gz HCHSKNVVYWRTRB-UHFFFAOYSA-N 1 0 275.356 0.771 50 0 CCAARO CCn1nc(C)c(NC(=O)C(=O)NCC[NH+](C)C)c1C ZINC000083836712 349311567 /nfs/dbraw/zinc/31/15/67/349311567.db2.gz FZOLBYPCRFVTSK-UHFFFAOYSA-N 1 0 281.360 0.136 50 0 CCAARO C[C@@H]1CN(C(=O)Cc2nc3ncccn3n2)C[C@@H]1[NH+](C)C ZINC000084714296 349325497 /nfs/dbraw/zinc/32/54/97/349325497.db2.gz BAJZCBVSFUHNGM-MNOVXSKESA-N 1 0 288.355 0.075 50 0 CCAARO CC(C)(CNS(N)(=O)=O)[N@@H+]1CCc2ccccc2C1 ZINC000089761805 349407080 /nfs/dbraw/zinc/40/70/80/349407080.db2.gz SMVREFRNEPYGAM-UHFFFAOYSA-N 1 0 283.397 0.616 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)c2cnsn2)CC1 ZINC000089414485 349385211 /nfs/dbraw/zinc/38/52/11/349385211.db2.gz STXWTARRHBMUIT-UHFFFAOYSA-N 1 0 284.385 0.626 50 0 CCAARO C[N@@H+]1CCC[C@@H](C(=O)N2CCS(=O)(=O)C(C)(C)C2)C1 ZINC000089919576 349412092 /nfs/dbraw/zinc/41/20/92/349412092.db2.gz RZOYFWFOLHZHIL-LLVKDONJSA-N 1 0 288.413 0.364 50 0 CCAARO CC1CCN(C(=O)C[N@@H+]2CC[C@@H](N3CCOCC3)C2)CC1 ZINC000089929941 349413101 /nfs/dbraw/zinc/41/31/01/349413101.db2.gz JMEOVXKVXGOGHK-OAHLLOKOSA-N 1 0 295.427 0.651 50 0 CCAARO CNc1nc(C(=O)NC[C@@H]2CC[N@H+](CCOC)C2)cs1 ZINC000121615500 350048710 /nfs/dbraw/zinc/04/87/10/350048710.db2.gz WAWBCIUEVCPUBT-JTQLQIEISA-N 1 0 298.412 0.883 50 0 CCAARO C[N@H+](CCO)C[C@@H]1CN(C(=O)CC2CCC2)C[C@@H]1CO ZINC000091587016 180200540 /nfs/dbraw/zinc/20/05/40/180200540.db2.gz ANYPTROFZVQALU-ZIAGYGMSSA-N 1 0 284.400 0.168 50 0 CCAARO CC[C@H](C)[C@H](Nc1nc(N)[nH+]c(C)c1C)C(N)=O ZINC000091594222 180201790 /nfs/dbraw/zinc/20/17/90/180201790.db2.gz WXRRIUFAPKSYNB-RCOVLWMOSA-N 1 0 251.334 0.988 50 0 CCAARO [NH3+][C@H]1CN(C(=O)CCc2nc(Cl)n[nH]2)C[C@@H]1C1CC1 ZINC000091620450 180208506 /nfs/dbraw/zinc/20/85/06/180208506.db2.gz KTZUKZRQFVQTRX-BDAKNGLRSA-N 1 0 283.763 0.586 50 0 CCAARO CC[N@H+](CCO)C[C@@H]1CN(C(=O)C=C(C)C)C[C@@H]1CO ZINC000091737559 180244405 /nfs/dbraw/zinc/24/44/05/180244405.db2.gz LQJDAVDXDYAQQF-ZIAGYGMSSA-N 1 0 284.400 0.334 50 0 CCAARO Nc1nc(NC[C@@H]2CCS(=O)(=O)C2)c2c([nH+]1)CCCC2 ZINC000091746184 180245413 /nfs/dbraw/zinc/24/54/13/180245413.db2.gz XKGLYXCPLMSZKC-VIFPVBQESA-N 1 0 296.396 0.784 50 0 CCAARO C[C@H](Cc1ccccc1)C[NH+]1CCN(CC(N)=O)CC1 ZINC000132146804 350298028 /nfs/dbraw/zinc/29/80/28/350298028.db2.gz GTNKOIUHAPZEAC-CQSZACIVSA-N 1 0 275.396 0.968 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)[C@]2(C)CCCC[NH2+]2)C1 ZINC000136165571 350416631 /nfs/dbraw/zinc/41/66/31/350416631.db2.gz WIIUUQUUIRNULX-OCCSQVGLSA-N 1 0 267.373 0.646 50 0 CCAARO C[C@H](C(=O)NCC(F)(F)F)N1CCO[C@@H](C[NH+](C)C)C1 ZINC000106787440 186135291 /nfs/dbraw/zinc/13/52/91/186135291.db2.gz UYPVYSHQABILQK-ZJUUUORDSA-N 1 0 297.321 0.316 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)C1 ZINC000109040361 186240653 /nfs/dbraw/zinc/24/06/53/186240653.db2.gz JCVQFTKZKFQDTJ-NXEZZACHSA-N 1 0 272.374 0.168 50 0 CCAARO NS(=O)(=O)c1ccc(CC[NH2+][C@H]2CCOC2)cc1 ZINC000109431349 186252578 /nfs/dbraw/zinc/25/25/78/186252578.db2.gz HOPWCDBPVVUNDB-NSHDSACASA-N 1 0 270.354 0.255 50 0 CCAARO O=S(=O)(NCC[C@H]1CC[NH2+]C1)c1ccccc1 ZINC000110797125 186325721 /nfs/dbraw/zinc/32/57/21/186325721.db2.gz OWRVQWDPQXNKBD-LLVKDONJSA-N 1 0 254.355 0.965 50 0 CCAARO C[C@H](CS(C)(=O)=O)N(C)C(=O)C[C@@H]([NH3+])c1ccccc1 ZINC000170682405 350852498 /nfs/dbraw/zinc/85/24/98/350852498.db2.gz AMSBTOJPYHRJTI-DGCLKSJQSA-N 1 0 298.408 0.968 50 0 CCAARO O=C(NC1C[NH2+]C1)C(=O)c1ccc(Br)cc1 ZINC000170676926 350852700 /nfs/dbraw/zinc/85/27/00/350852700.db2.gz NJZSOSCZQDESCY-UHFFFAOYSA-N 1 0 283.125 0.720 50 0 CCAARO Cc1cnn(C[C@@H]2CN(C[C@H](O)C(F)(F)F)CCO2)c1 ZINC000181692086 351332195 /nfs/dbraw/zinc/33/21/95/351332195.db2.gz FZTAAIZCGYBDNQ-QWRGUYRKSA-N 1 0 293.289 0.816 50 0 CCAARO CN(C)c1noc(CN2CCC[C@H](Cn3ccnn3)C2)n1 ZINC000192768155 351796430 /nfs/dbraw/zinc/79/64/30/351796430.db2.gz MHIOIEFTRREKRJ-NSHDSACASA-N 1 0 291.359 0.639 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)CC[NH+]2CCCC2)C(C)(C)CO1 ZINC000192823370 351799880 /nfs/dbraw/zinc/79/98/80/351799880.db2.gz XEURQPVLVAKJRW-GFCCVEGCSA-N 1 0 290.429 0.911 50 0 CCAARO Cc1cc(F)c(S(=O)(=O)N2CC[C@@H]([NH3+])C2)cc1F ZINC000123605943 187100742 /nfs/dbraw/zinc/10/07/42/187100742.db2.gz RLRLMCGJAKMPQC-MRVPVSSYSA-N 1 0 276.308 0.995 50 0 CCAARO CC[C@H]([NH3+])C(=O)N(C)[C@H]1CCC[C@@H]1S(C)(=O)=O ZINC000195542468 351918567 /nfs/dbraw/zinc/91/85/67/351918567.db2.gz SMCDQNMHHHNXJG-GUBZILKMSA-N 1 0 262.375 0.148 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc2c(c1)ncn2C ZINC000195553954 351918678 /nfs/dbraw/zinc/91/86/78/351918678.db2.gz RSMNNKFYQVRELG-AAEUAGOBSA-N 1 0 274.324 0.290 50 0 CCAARO Cc1ccccc1CC1(NC(=O)[C@H]2C[C@@H](O)C[NH2+]2)CC1 ZINC000215268503 351935019 /nfs/dbraw/zinc/93/50/19/351935019.db2.gz DBOZCYKXYXZSSH-ZIAGYGMSSA-N 1 0 274.364 0.909 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)c2cnc(N)nc2C)C1 ZINC000215751134 351937580 /nfs/dbraw/zinc/93/75/80/351937580.db2.gz KMLZHOXVLRJZIZ-NSHDSACASA-N 1 0 293.371 0.065 50 0 CCAARO CCC[N@@H+]1CC[C@H](NC(=O)c2cnc(N)nc2C)C1 ZINC000215734246 351937964 /nfs/dbraw/zinc/93/79/64/351937964.db2.gz DVDSERNBCXJVPS-JTQLQIEISA-N 1 0 263.345 0.581 50 0 CCAARO CN(Cc1ccc(S(C)(=O)=O)cc1)C[C@@H]1COCCO1 ZINC000216061248 351939229 /nfs/dbraw/zinc/93/92/29/351939229.db2.gz HAVHDMHCUAAIDS-CYBMUJFWSA-N 1 0 299.392 0.937 50 0 CCAARO O=C(c1nc[nH]n1)N1CC[NH+](CC2CCCC2)CC1 ZINC000216061428 351939484 /nfs/dbraw/zinc/93/94/84/351939484.db2.gz LGTLWOQXKGMMFC-UHFFFAOYSA-N 1 0 263.345 0.753 50 0 CCAARO CN(Cc1cnc(-c2ccccn2)nc1)[C@H]1COC[C@@H]1O ZINC000216395333 351941526 /nfs/dbraw/zinc/94/15/26/351941526.db2.gz OCHFGWFJEGMYNE-KBPBESRZSA-N 1 0 286.335 0.730 50 0 CCAARO Cc1nc(N)ncc1C(=O)N1CC[N@@H+]2CCC[C@H]2C1 ZINC000216965006 351943697 /nfs/dbraw/zinc/94/36/97/351943697.db2.gz HLONSLMCICIGSW-JTQLQIEISA-N 1 0 261.329 0.287 50 0 CCAARO CCn1cnnc1[C@H](C)NC(=O)CC[NH+]1CCCC1 ZINC000220148616 351971820 /nfs/dbraw/zinc/97/18/20/351971820.db2.gz BDJCSRYMGVYUEE-NSHDSACASA-N 1 0 265.361 0.961 50 0 CCAARO CC(=O)N[C@@H]1CCCN([C@@H](C)C(=O)Nc2cc(C)no2)C1 ZINC000222039420 351981205 /nfs/dbraw/zinc/98/12/05/351981205.db2.gz BTGGKKUTPPMOFZ-CMPLNLGQSA-N 1 0 294.355 0.911 50 0 CCAARO COC(=O)[C@@H](C)N(C)CC(=O)NC1CC[NH+](C2CC2)CC1 ZINC000225472154 352006462 /nfs/dbraw/zinc/00/64/62/352006462.db2.gz FFAKKKGFXGDPQI-LLVKDONJSA-N 1 0 297.399 0.223 50 0 CCAARO CC[N@H+]1C[C@H](NS(=O)(=O)Cc2ccon2)[C@@H](C)C1 ZINC000229310429 352089783 /nfs/dbraw/zinc/08/97/83/352089783.db2.gz RHZCUVRRSMBDSU-ONGXEEELSA-N 1 0 273.358 0.434 50 0 CCAARO CC(=O)N1CCN([C@@H]2C[N@@H+](C[C@@H]3CCOC3)C[C@@H]2C)CC1 ZINC000229828541 352096946 /nfs/dbraw/zinc/09/69/46/352096946.db2.gz JWDAVAPNGJKADY-CWRNSKLLSA-N 1 0 295.427 0.507 50 0 CCAARO C[C@@H]1CN(Cc2ccccc2CNC(=O)C[NH3+])C[C@@H](C)O1 ZINC000237517111 352268670 /nfs/dbraw/zinc/26/86/70/352268670.db2.gz UTXRFQHXSRULKT-CHWSQXEVSA-N 1 0 291.395 0.871 50 0 CCAARO C[C@H]1CCCN(C(=O)CCCn2cncn2)[C@H]1C[NH3+] ZINC000237687390 352279139 /nfs/dbraw/zinc/27/91/39/352279139.db2.gz LNBYZBZASPUZEB-RYUDHWBXSA-N 1 0 265.361 0.644 50 0 CCAARO CCn1nccc1CCN1CCO[C@@H](c2nnc(C)[nH]2)C1 ZINC000241231268 352304814 /nfs/dbraw/zinc/30/48/14/352304814.db2.gz KTLMELADQHXZSC-CYBMUJFWSA-N 1 0 290.371 0.946 50 0 CCAARO Cc1ccc(CCNC(=O)CN2CC[C@H]([NH+](C)C)C2)o1 ZINC000244723818 352312115 /nfs/dbraw/zinc/31/21/15/352312115.db2.gz MHUYWWNPHFZKGM-ZDUSSCGKSA-N 1 0 279.384 0.883 50 0 CCAARO Cn1c(C[NH2+]C2(CO)CCCCC2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244811434 352313220 /nfs/dbraw/zinc/31/32/20/352313220.db2.gz SCPNUYHTXFOGQG-TXEJJXNPSA-N 1 0 293.415 0.805 50 0 CCAARO CC(=O)N1CSC[C@@H]1C(=O)N1C[C@H](C)[NH2+][C@@H](C)C1 ZINC000247296087 352408186 /nfs/dbraw/zinc/40/81/86/352408186.db2.gz OHMNGQXFDHOEOH-ATZCPNFKSA-N 1 0 271.386 0.117 50 0 CCAARO Cn1nc(CO)c2c1CCN(C[C@@H]1CCCC[N@@H+]1C)C2 ZINC000252482291 352515870 /nfs/dbraw/zinc/51/58/70/352515870.db2.gz DCKJBLZQDRVZQP-LBPRGKRZSA-N 1 0 278.400 0.755 50 0 CCAARO CCn1c(CN2CC[C@@H](O)C2)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000252537293 352519183 /nfs/dbraw/zinc/51/91/83/352519183.db2.gz KXGPWTLIUYDTDD-OUAUKWLOSA-N 1 0 265.361 0.069 50 0 CCAARO CC(=O)N1CCN([C@@H]2C[N@@H+](C[C@@H]3CCOC3)C[C@H]2C)CC1 ZINC000257366113 352553398 /nfs/dbraw/zinc/55/33/98/352553398.db2.gz JWDAVAPNGJKADY-VNQPRFMTSA-N 1 0 295.427 0.507 50 0 CCAARO C[NH2+][C@H]1CCCN(CC(=O)N(C)c2nccs2)C1 ZINC000261779152 352563932 /nfs/dbraw/zinc/56/39/32/352563932.db2.gz PAIHERLVFNYOFT-JTQLQIEISA-N 1 0 268.386 0.790 50 0 CCAARO CS(=O)(=O)c1ccccc1C(=O)N1CCC[C@@H]([NH3+])C1 ZINC000157947635 188348805 /nfs/dbraw/zinc/34/88/05/188348805.db2.gz PLCPYZJTMAZNMN-SNVBAGLBSA-N 1 0 282.365 0.653 50 0 CCAARO C[C@@H]1[C@H]([N@H+](C)CCO)CCN1C(=O)Cc1cccnc1 ZINC000293738920 353835266 /nfs/dbraw/zinc/83/52/66/353835266.db2.gz SCZMQXBJKBKWAK-TZMCWYRMSA-N 1 0 277.368 0.538 50 0 CCAARO Cc1noc(C)c1CN(C)C(=O)[C@@]1(F)CC[NH2+]C1 ZINC000299738756 354042232 /nfs/dbraw/zinc/04/22/32/354042232.db2.gz GANXGTUPVUTBJU-GFCCVEGCSA-N 1 0 255.293 0.951 50 0 CCAARO O=C(Cc1ccccc1)NCc1nnc2n1CC[NH2+]CC2 ZINC000299782583 354051232 /nfs/dbraw/zinc/05/12/32/354051232.db2.gz VFSPOLFABHKDLF-UHFFFAOYSA-N 1 0 285.351 0.283 50 0 CCAARO Cn1nccc1C[NH2+][C@H](CO)C[C@H](O)C(C)(C)C ZINC000330032195 354287401 /nfs/dbraw/zinc/28/74/01/354287401.db2.gz JJKRRCREVFBYDL-JQWIXIFHSA-N 1 0 255.362 0.668 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)c1cc(C)nc(C)n1 ZINC000584885699 359225469 /nfs/dbraw/zinc/22/54/69/359225469.db2.gz UWYOLMNNTCEXFN-KBPBESRZSA-N 1 0 292.383 0.931 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)N2CCC3(COC(=O)O3)CC2)C1 ZINC000584887345 359226359 /nfs/dbraw/zinc/22/63/59/359226359.db2.gz FBUSUZXKGGSGGP-VHSXEESVSA-N 1 0 268.313 0.642 50 0 CCAARO COc1ccnc(C(=O)N2C[C@H](O)[C@@H]([NH+]3CCCC3)C2)c1 ZINC000584887429 359226501 /nfs/dbraw/zinc/22/65/01/359226501.db2.gz GXBHGUKLDRIRCT-KBPBESRZSA-N 1 0 291.351 0.371 50 0 CCAARO Cc1c[nH]c(CN2CCOC[C@H](C[NH+](C)C)C2)n1 ZINC000584891209 359230774 /nfs/dbraw/zinc/23/07/74/359230774.db2.gz GLXNAKCSEQRHMT-GFCCVEGCSA-N 1 0 252.362 0.728 50 0 CCAARO CNC(=O)CCC(C)(C)NC(=O)CN(C)C1CC[NH2+]CC1 ZINC000584893052 359233190 /nfs/dbraw/zinc/23/31/90/359233190.db2.gz RQBQVXRFUMFEHI-UHFFFAOYSA-N 1 0 298.431 0.091 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CCCn1cccn1 ZINC000584895731 359235315 /nfs/dbraw/zinc/23/53/15/359235315.db2.gz FRWDROWRWUSRPG-STQMWFEESA-N 1 0 280.372 0.499 50 0 CCAARO CC[C@@H](CNC(=O)N(C)CCn1ccnc1)[NH+](C)C ZINC000584895960 359237084 /nfs/dbraw/zinc/23/70/84/359237084.db2.gz KRJIHFVYKVGTDN-LBPRGKRZSA-N 1 0 267.377 0.865 50 0 CCAARO CN1CCN(C(=O)C[N@H+](C)C2CCCC2)C[C@@H]1CCO ZINC000584897942 359238380 /nfs/dbraw/zinc/23/83/80/359238380.db2.gz MEJIZSDYVPMVRG-AWEZNQCLSA-N 1 0 283.416 0.386 50 0 CCAARO Cn1nc(CO)c2c1CC[N@@H+]([C@H]1CCSC1)C2 ZINC000584901703 359241330 /nfs/dbraw/zinc/24/13/30/359241330.db2.gz QRUVMPRHBNBGRF-VIFPVBQESA-N 1 0 253.371 0.776 50 0 CCAARO CNC(=O)CN(C)C(=O)NCc1nccn1C(C)C ZINC000584902910 359242786 /nfs/dbraw/zinc/24/27/86/359242786.db2.gz YXNIIENGVMSYJD-UHFFFAOYSA-N 1 0 267.333 0.351 50 0 CCAARO CN1C(=O)N=NC1CC[NH2+]C1CSCCSC1 ZINC000584901988 359242844 /nfs/dbraw/zinc/24/28/44/359242844.db2.gz FEYUQKWOSMUUNN-UHFFFAOYSA-N 1 0 274.415 0.501 50 0 CCAARO CCOCC(=O)N1CCC(O)(C[NH+]2CCCC2)CC1 ZINC000584903019 359244457 /nfs/dbraw/zinc/24/44/57/359244457.db2.gz VAOLKRFIQTZPEI-UHFFFAOYSA-N 1 0 270.373 0.472 50 0 CCAARO CC(=O)c1ccc(S(=O)(=O)N[C@H]2CCC[NH2+]C2)cc1 ZINC000178893450 189153093 /nfs/dbraw/zinc/15/30/93/189153093.db2.gz AGTIWIHLTQNDKD-LBPRGKRZSA-N 1 0 282.365 0.920 50 0 CCAARO [NH3+]C[C@H]1CCCN1S(=O)(=O)C[C@@H]1CCCCO1 ZINC000178966787 189157925 /nfs/dbraw/zinc/15/79/25/189157925.db2.gz FWDSEBJALBUVOX-MNOVXSKESA-N 1 0 262.375 0.308 50 0 CCAARO CC(=O)N[C@@H](CC(C)C)c1nnc2n1CC[NH2+]CC2 ZINC000299781399 200871780 /nfs/dbraw/zinc/87/17/80/200871780.db2.gz UJGHZAQLTRBAGY-NSHDSACASA-N 1 0 265.361 0.647 50 0 CCAARO Cc1cc(C(=O)N2CCC3(C2)CC[NH+](C)CC3)nc(N)n1 ZINC000220712105 189724162 /nfs/dbraw/zinc/72/41/62/189724162.db2.gz BKABUJKVUVDGLQ-UHFFFAOYSA-N 1 0 289.383 0.925 50 0 CCAARO CCN(CC)S(=O)(=O)N1CCC[C@@H](C)[C@H]1C[NH3+] ZINC000249815376 284744007 /nfs/dbraw/zinc/74/40/07/284744007.db2.gz JAQPQDHYXKRMHT-GHMZBOCLSA-N 1 0 263.407 0.632 50 0 CCAARO O=c1[nH]c(=O)c2c([nH]1)CC[N@H+](Cc1ccccc1)C2 ZINC000001606495 285195098 /nfs/dbraw/zinc/19/50/98/285195098.db2.gz CTFWHSOMLHCMRJ-UHFFFAOYSA-N 1 0 257.293 0.622 50 0 CCAARO C[C@H]1CN(C(=O)[C@H]2Cc3ccccc3C[NH2+]2)CCO1 ZINC000019489073 388793100 /nfs/dbraw/zinc/79/31/00/388793100.db2.gz OWSVJMZTWRAOHL-SMDDNHRTSA-N 1 0 260.337 0.948 50 0 CCAARO C[N@@H+]1CCCN(C(=O)[C@@H]2CC(=O)N(C3CCCC3)C2)CC1 ZINC000032674244 388833451 /nfs/dbraw/zinc/83/34/51/388833451.db2.gz ONGIJYJEKBITBT-CYBMUJFWSA-N 1 0 293.411 0.942 50 0 CCAARO CC[N@H+](CCO)CC(=O)NCc1ccc(F)cc1 ZINC000049754299 388924421 /nfs/dbraw/zinc/92/44/21/388924421.db2.gz DRZGDPUHDAJBPW-UHFFFAOYSA-N 1 0 254.305 0.756 50 0 CCAARO CCC(=O)NCCNc1cc(N2CCOCC2)nc(C)[nH+]1 ZINC000072442096 388964347 /nfs/dbraw/zinc/96/43/47/388964347.db2.gz YACFOXBJPPOIIK-UHFFFAOYSA-N 1 0 293.371 0.560 50 0 CCAARO NC(=O)NCC(=O)N[C@@H]1CCC[N@H+](CC2CCCCC2)C1 ZINC000072469805 388964491 /nfs/dbraw/zinc/96/44/91/388964491.db2.gz MPEDSLZHMPECEB-CYBMUJFWSA-N 1 0 296.415 0.816 50 0 CCAARO CC(=O)N1CCC[N@@H+](C[C@@H](O)COC(C)C)CC1 ZINC000070193419 388954587 /nfs/dbraw/zinc/95/45/87/388954587.db2.gz MRSLBFVSHWCQAY-CYBMUJFWSA-N 1 0 258.362 0.327 50 0 CCAARO COC(=O)[C@H]1CN(CC[NH+]2CCCCC2)C[C@@H](C)O1 ZINC000089496904 389017087 /nfs/dbraw/zinc/01/70/87/389017087.db2.gz YRJYCGSDMWQMIM-CHWSQXEVSA-N 1 0 270.373 0.735 50 0 CCAARO CC[C@H](O)CN1CCC[N@@H+](C2CCOCC2)CC1 ZINC000096415708 389060032 /nfs/dbraw/zinc/06/00/32/389060032.db2.gz CXGNVFYUWFIVGW-AWEZNQCLSA-N 1 0 256.390 0.944 50 0 CCAARO O=C([C@@H]1COCCO1)N1CCC([NH2+]C2CCCC2)CC1 ZINC000096413351 389060059 /nfs/dbraw/zinc/06/00/59/389060059.db2.gz NVJGOAQWGUNCIE-AWEZNQCLSA-N 1 0 282.384 0.925 50 0 CCAARO CN(C)c1ncnc2c1C[N@H+](C[C@H]1CCOC1)CC2 ZINC000097202577 389067224 /nfs/dbraw/zinc/06/72/24/389067224.db2.gz GUZLFPLFCVNCFD-LLVKDONJSA-N 1 0 262.357 0.937 50 0 CCAARO CN1CCN(C(=O)CC2([NH3+])CCC2)C(C)(C)C1=O ZINC000094865990 389040189 /nfs/dbraw/zinc/04/01/89/389040189.db2.gz UQBBMWHPUYTTKA-UHFFFAOYSA-N 1 0 253.346 0.337 50 0 CCAARO COC(=O)[C@H]1C[C@@H](N2CC[NH+](C3CCCC3)CC2)[C@@H](O)C1 ZINC000106922669 389095176 /nfs/dbraw/zinc/09/51/76/389095176.db2.gz DWELKPCBKRXBBK-CFVMTHIKSA-N 1 0 296.411 0.859 50 0 CCAARO C[NH+]1CCC(CNC(=O)CN2CCCC2=O)CC1 ZINC000194937164 389111607 /nfs/dbraw/zinc/11/16/07/389111607.db2.gz BKNCMDRLVOQOLZ-UHFFFAOYSA-N 1 0 253.346 0.067 50 0 CCAARO NC(=O)[C@H]1CN(C(=O)CC[C@H]([NH3+])c2ccccc2)CCO1 ZINC000237921319 389196949 /nfs/dbraw/zinc/19/69/49/389196949.db2.gz JDFWERMYYLXJRZ-QWHCGFSZSA-N 1 0 291.351 0.179 50 0 CCAARO CN1CCO[C@H](C(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C)C1 ZINC000245289808 389205070 /nfs/dbraw/zinc/20/50/70/389205070.db2.gz FGCACGOHKAUXST-AGIUHOORSA-N 1 0 267.373 0.012 50 0 CCAARO COC[C@H](O)C[N@@H+]1CC[C@@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000128437259 389177406 /nfs/dbraw/zinc/17/74/06/389177406.db2.gz ARFIJRVYEGRWSS-MRVWCRGKSA-N 1 0 282.384 0.469 50 0 CCAARO [NH3+]C[C@@H]1CCCCN1C(=O)c1nnc2ccccc2c1O ZINC000131104611 389210589 /nfs/dbraw/zinc/21/05/89/389210589.db2.gz LRZXSUDIWFPOTN-JTQLQIEISA-N 1 0 286.335 0.877 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CC[C@H]([NH3+])C[C@@H]2C)C[C@@H](C)O1 ZINC000252685072 389265889 /nfs/dbraw/zinc/26/58/89/389265889.db2.gz HMODCEXRBXPPOU-QCNOEVLYSA-N 1 0 291.417 0.152 50 0 CCAARO CC(C)[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)C[C@H]2CCOC2)C1 ZINC000246907069 389233511 /nfs/dbraw/zinc/23/35/11/389233511.db2.gz HZVFQAKSKXOIBO-FRRDWIJNSA-N 1 0 290.429 0.671 50 0 CCAARO C[C@@H]1CN(C(=O)CCCn2ccnc2)C[C@H](C)[NH2+]1 ZINC000153560591 389303584 /nfs/dbraw/zinc/30/35/84/389303584.db2.gz UXQAREXGBXBHKC-TXEJJXNPSA-N 1 0 250.346 0.872 50 0 CCAARO C[C@@H]1CN(C(=O)c2cccc3c2OCC(=O)N3)C[C@H](C)[NH2+]1 ZINC000153697628 389305871 /nfs/dbraw/zinc/30/58/71/389305871.db2.gz AZPBHSJBDZFFPQ-AOOOYVTPSA-N 1 0 289.335 0.840 50 0 CCAARO COCC(=O)N[C@@H](CC(C)C)C(=O)N1CC[C@H]([NH+](C)C)C1 ZINC000408517663 389372515 /nfs/dbraw/zinc/37/25/15/389372515.db2.gz LYFQIYBNMNGKRS-STQMWFEESA-N 1 0 299.415 0.326 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)Cn1nnc2c1CCCC2 ZINC000408517231 389372659 /nfs/dbraw/zinc/37/26/59/389372659.db2.gz CWTGYYUVPNVARO-UHFFFAOYSA-N 1 0 291.399 0.710 50 0 CCAARO CC(C)C[C@@H](C(N)=O)C(=O)N(C)CC[N@H+](C)C1CC1 ZINC000408521074 389373217 /nfs/dbraw/zinc/37/32/17/389373217.db2.gz HHCWZBDXCVLSEI-LBPRGKRZSA-N 1 0 269.389 0.687 50 0 CCAARO CC(C)CNC(=O)CCC[N@H+](CC(N)=O)C(C)C ZINC000408522515 389373770 /nfs/dbraw/zinc/37/37/70/389373770.db2.gz AQWUMASOECCZAV-UHFFFAOYSA-N 1 0 257.378 0.735 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cnn(CC(C)C)c1C ZINC000170070309 389455076 /nfs/dbraw/zinc/45/50/76/389455076.db2.gz GMAZURANWIGPIY-STQMWFEESA-N 1 0 280.372 0.564 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccn[nH]2)CC[N@@H+]1CC(C)(C)O ZINC000170602693 389458159 /nfs/dbraw/zinc/45/81/59/389458159.db2.gz YTEMUSHGUHTHMR-SNVBAGLBSA-N 1 0 266.345 0.327 50 0 CCAARO [NH3+]C[C@@H]1CCN(C(=O)c2cn(-c3ccc(F)cc3)nn2)C1 ZINC000178542389 389609144 /nfs/dbraw/zinc/60/91/44/389609144.db2.gz OZYCPRPBKKHTBL-JTQLQIEISA-N 1 0 289.314 0.827 50 0 CCAARO C[C@H](C(=O)NCc1nc(C(F)(F)F)n[nH]1)[NH+](C)C ZINC000426379645 389663644 /nfs/dbraw/zinc/66/36/44/389663644.db2.gz HCINUDQJMIJJRN-RXMQYKEDSA-N 1 0 265.239 0.390 50 0 CCAARO Cc1nc(C(F)(F)F)ncc1CN1CCO[C@@H](C[NH3+])C1 ZINC000426551780 389672700 /nfs/dbraw/zinc/67/27/00/389672700.db2.gz IRCCFQAUUWFXKV-JTQLQIEISA-N 1 0 290.289 0.963 50 0 CCAARO CC(C)c1noc(CNC(=O)N2CC[NH2+]CC2)n1 ZINC000426623128 389675045 /nfs/dbraw/zinc/67/50/45/389675045.db2.gz XCMPCNSYXYUZIO-UHFFFAOYSA-N 1 0 253.306 0.308 50 0 CCAARO Cc1nnc(N2CCC[C@](O)(C[NH+](C)C)CC2)o1 ZINC000095380673 184959719 /nfs/dbraw/zinc/95/97/19/184959719.db2.gz NBTFCYXPCVNLGC-GFCCVEGCSA-N 1 0 254.334 0.661 50 0 CCAARO CC1CCC(N(C)C(=O)C[N@@H+]2C[C@H](O)C[C@@]2(C)CO)CC1 ZINC000583650902 390303180 /nfs/dbraw/zinc/30/31/80/390303180.db2.gz BHGZGHZCPGUCHR-MNSOJDNVSA-N 1 0 298.427 0.841 50 0 CCAARO Cc1ccc(NC(=O)[C@@H]2C[N@@H+]3CCC[C@H]3CO2)c(=O)[nH]1 ZINC000585131769 390358435 /nfs/dbraw/zinc/35/84/35/390358435.db2.gz FUSQFVYUZPLVHC-JQWIXIFHSA-N 1 0 277.324 0.897 50 0 CCAARO CC(C)[C@H](CCO)NC(=O)C(C)(C)C[NH+]1CCOCC1 ZINC000585129786 390358448 /nfs/dbraw/zinc/35/84/48/390358448.db2.gz WMUJQDPMWWLKHH-ZDUSSCGKSA-N 1 0 286.416 0.868 50 0 CCAARO COC(=O)CC[NH+]1CCC(Cn2ccnn2)CC1 ZINC000096483879 533415805 /nfs/dbraw/zinc/41/58/05/533415805.db2.gz NRWPDLHUBACNIA-UHFFFAOYSA-N 1 0 252.318 0.553 50 0 CCAARO Cn1cc(C(=O)NCC2([NH3+])CCCCC2)ccc1=O ZINC000237757412 131056131 /nfs/dbraw/zinc/05/61/31/131056131.db2.gz OYMFRGAWSOVJKP-UHFFFAOYSA-N 1 0 263.341 0.777 50 0 CCAARO CN1C[C@@H](NC(=O)[C@H](C[NH3+])c2ccccc2)CC1=O ZINC000261617798 131157091 /nfs/dbraw/zinc/15/70/91/131157091.db2.gz UHDHNYVYMXCJOF-NWDGAFQWSA-N 1 0 261.325 0.076 50 0 CCAARO COC(=O)[C@H](COCc1ccccc1)NC(=O)C(C)(C)[NH3+] ZINC000585661711 397584033 /nfs/dbraw/zinc/58/40/33/397584033.db2.gz QDMKEDYWFQDWIN-LBPRGKRZSA-N 1 0 294.351 0.598 50 0 CCAARO COc1cc(C(=O)NCC(N)=[NH2+])cc(OC)c1OC ZINC000005720162 170132943 /nfs/dbraw/zinc/13/29/43/170132943.db2.gz YZNIKTNIVDOBBU-UHFFFAOYSA-N 1 0 267.285 0.378 50 0 CCAARO CC[C@@H]1C(=O)NCCN1C(=O)CCC1CC[NH2+]CC1 ZINC000113221818 411703542 /nfs/dbraw/zinc/70/35/42/411703542.db2.gz ZHSAIMVSIDQTSY-GFCCVEGCSA-N 1 0 267.373 0.503 50 0 CCAARO C[NH+]1CCC(NC(=S)NC[C@@H]2CCCO2)CC1 ZINC000013325944 170544480 /nfs/dbraw/zinc/54/44/80/170544480.db2.gz CAAOWWVDFONLQN-NSHDSACASA-N 1 0 257.403 0.724 50 0 CCAARO C[N@@H+]1CCCN(c2cc([C@@H]3CCOC3)nc(N)n2)CC1 ZINC000426382806 411817965 /nfs/dbraw/zinc/81/79/65/411817965.db2.gz RXTCLWWPUFRAFK-LLVKDONJSA-N 1 0 277.372 0.705 50 0 CCAARO CC[N@H+](C)C1(CNC(=O)c2cc(N)n[nH]2)CCCC1 ZINC000534577255 411827513 /nfs/dbraw/zinc/82/75/13/411827513.db2.gz NGCYKGPPVGPHQD-UHFFFAOYSA-N 1 0 265.361 0.986 50 0 CCAARO c1ccc(OCCOCCN2CC[NH2+]CC2)cc1 ZINC000020272697 171127847 /nfs/dbraw/zinc/12/78/47/171127847.db2.gz JCSSXESIMUMETL-UHFFFAOYSA-N 1 0 250.342 0.987 50 0 CCAARO O=C(NCCN1CC[NH2+]CC1)c1cccc2cccnc21 ZINC000022501085 171388929 /nfs/dbraw/zinc/38/89/29/171388929.db2.gz ZCXLFKYZVQWAFI-UHFFFAOYSA-N 1 0 284.363 0.870 50 0 CCAARO C[C@@H]1CCC[C@H]1OC[C@H](O)C[NH+]1CCN(C)CC1 ZINC000022823091 171399867 /nfs/dbraw/zinc/39/98/67/171399867.db2.gz IPEVRAKFVVFBAI-MGPQQGTHSA-N 1 0 256.390 0.800 50 0 CCAARO COCc1cccc(C[N@@H+]2CCC[C@@](O)(C(N)=O)C2)c1 ZINC000284918126 196156437 /nfs/dbraw/zinc/15/64/37/196156437.db2.gz SXVCHVATRBJSPY-HNNXBMFYSA-N 1 0 278.352 0.645 50 0 CCAARO CC(C)(C)OC(=O)N1CC[C@@H](N2CC(C[NH3+])C2)C1 ZINC000035572045 172268144 /nfs/dbraw/zinc/26/81/44/172268144.db2.gz TXYPKNNBJAQGLR-LLVKDONJSA-N 1 0 255.362 0.886 50 0 CCAARO CN(Cc1ccc(F)cc1)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000036135011 172457985 /nfs/dbraw/zinc/45/79/85/172457985.db2.gz IHNXFBIAFHBQDX-VXGBXAGGSA-N 1 0 252.289 0.507 50 0 CCAARO CC(C)[C@H](O)C[N@@H+]1CCC[C@@H]1c1nc(=N)n(C)[nH]1 ZINC000660470191 414344269 /nfs/dbraw/zinc/34/42/69/414344269.db2.gz MXOFWIYNGQSPSI-NXEZZACHSA-N 1 0 253.350 0.381 50 0 CCAARO CN(C)CC(=O)N[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000040465742 174274517 /nfs/dbraw/zinc/27/45/17/174274517.db2.gz UHDJHYHUNUQZRR-CQSZACIVSA-N 1 0 261.369 0.939 50 0 CCAARO Cc1cc(C[NH+]2CCC(C(=O)NC[C@@H](C)O)CC2)on1 ZINC000040540732 174322594 /nfs/dbraw/zinc/32/25/94/174322594.db2.gz PAELXJSRVQXKDX-LLVKDONJSA-N 1 0 281.356 0.692 50 0 CCAARO CN(C)Cc1nnc(C(=O)N2CCC[N@@H+]3CCC[C@H]3C2)o1 ZINC000071419378 176160308 /nfs/dbraw/zinc/16/03/08/176160308.db2.gz DKWLFKCNZACJEN-NSHDSACASA-N 1 0 293.371 0.442 50 0 CCAARO CC(C)[C@H]1CN(C(=O)CNC(N)=O)CCC[N@@H+]1CC1CC1 ZINC000071551835 176196430 /nfs/dbraw/zinc/19/64/30/176196430.db2.gz LOBMALQWCDLREI-CYBMUJFWSA-N 1 0 296.415 0.624 50 0 CCAARO NC(=O)CNc1nc(-c2ccncc2)nc2c1CC[NH2+]C2 ZINC000071748796 176259327 /nfs/dbraw/zinc/25/93/27/176259327.db2.gz RAWAXUMEDDSYBA-UHFFFAOYSA-N 1 0 284.323 0.082 50 0 CCAARO CN([C@@H]1CC[N@H+](C)C1)S(=O)(=O)NCc1ccccc1 ZINC000071759772 176261511 /nfs/dbraw/zinc/26/15/11/176261511.db2.gz BOWXZJKRPWHDMS-CYBMUJFWSA-N 1 0 283.397 0.657 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(C[C@@H](O)c2ccccc2F)CC1 ZINC000071877143 176286720 /nfs/dbraw/zinc/28/67/20/176286720.db2.gz LPMDTDRHUYWSON-IUODEOHRSA-N 1 0 282.359 0.858 50 0 CCAARO C[C@H](C(=O)N1CCCC1)N1CCO[C@H](C[NH+](C)C)C1 ZINC000071878851 176287277 /nfs/dbraw/zinc/28/72/77/176287277.db2.gz HBWYVOVNJREMHS-CHWSQXEVSA-N 1 0 269.389 0.260 50 0 CCAARO COCC[N@@H+]1CC[C@@H](NC(=O)Cc2ccccc2O)C1 ZINC000071886729 176290234 /nfs/dbraw/zinc/29/02/34/176290234.db2.gz FXEISJCQAKOCQB-CYBMUJFWSA-N 1 0 278.352 0.772 50 0 CCAARO CCOC(=O)N1CCN(C(=O)C2CC[NH+](C)CC2)CC1 ZINC000072123811 176319957 /nfs/dbraw/zinc/31/99/57/176319957.db2.gz YSJIKAAKSYHBLD-UHFFFAOYSA-N 1 0 283.372 0.629 50 0 CCAARO O=C(Cc1ccc(CO)cc1)NC[C@@]1(O)CCC[NH2+]CC1 ZINC000072142080 176323718 /nfs/dbraw/zinc/32/37/18/176323718.db2.gz GMLRRPGJPHKJSS-MRXNPFEDSA-N 1 0 292.379 0.342 50 0 CCAARO O=c1[nH]cccc1-n1ccnc1-c1cc2n(n1)CC[NH2+]C2 ZINC000072419905 176401155 /nfs/dbraw/zinc/40/11/55/176401155.db2.gz ULNXIMYNRAZTFH-UHFFFAOYSA-N 1 0 282.307 0.527 50 0 CCAARO COc1cccc(C[NH2+]C[C@H]2CN(C)CCO2)n1 ZINC000078571498 177355067 /nfs/dbraw/zinc/35/50/67/177355067.db2.gz MCFMBFZKOUTPQS-LBPRGKRZSA-N 1 0 251.330 0.510 50 0 CCAARO CC[C@H]([NH2+][C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CC)C(N)=O ZINC000084736207 544493031 /nfs/dbraw/zinc/49/30/31/544493031.db2.gz CQJSZLUNOZZBAS-WCFLWFBJSA-N 1 0 281.400 0.877 50 0 CCAARO COC[C@@H](C)C[N@H+](C)C[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000085859273 544496202 /nfs/dbraw/zinc/49/62/02/544496202.db2.gz FXGSTDGQLPGAMF-STQMWFEESA-N 1 0 292.445 0.872 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2C[C@@H]2c2cnn(C)c2)C[C@H]1[NH+](C)C ZINC000078894769 544472876 /nfs/dbraw/zinc/47/28/76/544472876.db2.gz ODURCHBCXMOCMI-FMKGYKFTSA-N 1 0 276.384 0.932 50 0 CCAARO Cc1cc(C)c(C(=O)N2C[C@H]([NH3+])[C@@H](C3CC3)C2)c(=O)[nH]1 ZINC000091636144 544527319 /nfs/dbraw/zinc/52/73/19/544527319.db2.gz KKBLDNMQHHDSMF-NEPJUHHUSA-N 1 0 275.352 0.801 50 0 CCAARO NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@@H]1CC[NH2+]C1 ZINC000213381793 274939573 /nfs/dbraw/zinc/93/95/73/274939573.db2.gz VJFIOEBIKCCRNI-DGCLKSJQSA-N 1 0 273.336 0.035 50 0 CCAARO CC(=O)N1CC[C@H](C(=O)N2CCC[C@@H](C)[C@@H]2C[NH3+])C1 ZINC000237516725 275466518 /nfs/dbraw/zinc/46/65/18/275466518.db2.gz QRKKVDLIPYYAPK-WXHSDQCUSA-N 1 0 267.373 0.441 50 0 CCAARO CC1=CCC[C@H](C)[C@H]1C[N@@H+]1CCN2C(=O)C(=O)NC[C@@H]2C1 ZINC000191080973 276180972 /nfs/dbraw/zinc/18/09/72/276180972.db2.gz FYXURWJCLNMXEB-MJBXVCDLSA-N 1 0 291.395 0.621 50 0 CCAARO CCN1CCO[C@H](C(=O)N2CCC[C@H](C)[C@H]2C[NH3+])C1 ZINC000247335212 276208120 /nfs/dbraw/zinc/20/81/20/276208120.db2.gz VVCCSTXKOBZSOW-XQQFMLRXSA-N 1 0 269.389 0.293 50 0 CCAARO CC(=O)N1CCC(C(=O)N2CCOC[C@H]2C[NH+](C)C)CC1 ZINC000085469733 276955817 /nfs/dbraw/zinc/95/58/17/276955817.db2.gz ZEXJMJFGIVHVMZ-CQSZACIVSA-N 1 0 297.399 0.034 50 0 CCAARO C[N@@H+]1CCCN(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)CC1 ZINC000098070939 277049048 /nfs/dbraw/zinc/04/90/48/277049048.db2.gz HTIGHMBZKVGLSG-AWEZNQCLSA-N 1 0 288.347 0.932 50 0 CCAARO CN1CCN(C(=O)Cc2cc(F)ccc2F)[C@H](C[NH3+])C1 ZINC000162396096 277091316 /nfs/dbraw/zinc/09/13/16/277091316.db2.gz QXBCSACHRPLXDE-GFCCVEGCSA-N 1 0 283.322 0.609 50 0 CCAARO COC(=O)[C@@H]1C[C@H](O)CN1CC[C@@H]1CCC[N@@H+]1C ZINC000125395519 277106686 /nfs/dbraw/zinc/10/66/86/277106686.db2.gz CIHCHNYUHYIZCW-SRVKXCTJSA-N 1 0 256.346 0.079 50 0 CCAARO COC(=O)c1cnc(N2CC[C@H]3CC[N@H+](C)C[C@@H]32)nc1 ZINC000408028955 277168527 /nfs/dbraw/zinc/16/85/27/277168527.db2.gz VJGYULXRJZTMKO-PWSUYJOCSA-N 1 0 276.340 0.794 50 0 CCAARO CNc1nc(C2CC[NH2+]CC2)nc2c1CN(C)CC2 ZINC000035605790 277304938 /nfs/dbraw/zinc/30/49/38/277304938.db2.gz XTTSOVYTIHYBQY-UHFFFAOYSA-N 1 0 261.373 0.973 50 0 CCAARO C[C@@H]([NH3+])CCNS(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000063171138 277598038 /nfs/dbraw/zinc/59/80/38/277598038.db2.gz OENODABRCVVISC-OUAUKWLOSA-N 1 0 263.407 0.536 50 0 CCAARO COc1ccccc1-n1nc(C(N)=O)c(=[NH2+])s1 ZINC000100478983 278044837 /nfs/dbraw/zinc/04/48/37/278044837.db2.gz PUOKCOBIROUXOV-UHFFFAOYSA-N 1 0 250.283 0.521 50 0 CCAARO Cc1cc(N2C[C@H]3CC[C@@H](C2)N(C)C3=O)nc(N)[nH+]1 ZINC000091650962 278719288 /nfs/dbraw/zinc/71/92/88/278719288.db2.gz QKBHBWKCDCFFCB-ZJUUUORDSA-N 1 0 261.329 0.424 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CCCCN1C(=O)c1ccc(C(N)=O)nc1 ZINC000237439648 279404415 /nfs/dbraw/zinc/40/44/15/279404415.db2.gz HUPVYUANLVICGH-CABZTGNLSA-N 1 0 276.340 0.522 50 0 CCAARO CC(C)S(=O)(=O)NC[C@H]1CCC2(CC[NH2+]CC2)O1 ZINC000299800898 279746563 /nfs/dbraw/zinc/74/65/63/279746563.db2.gz WJYVLIHLSBEFKR-LLVKDONJSA-N 1 0 276.402 0.615 50 0 CCAARO CN(C)C(=O)N1CCN(C(=O)[C@H]2CCCC[C@]2(C)[NH3+])CC1 ZINC000335937623 288979098 /nfs/dbraw/zinc/97/90/98/288979098.db2.gz SLBKAROGXYLIBN-DOMZBBRYSA-N 1 0 296.415 0.720 50 0 CCAARO C[C@@]1(C(=O)N[C@@H]2CCCS(=O)(=O)C2)CCC[NH2+]C1 ZINC000069143798 289142237 /nfs/dbraw/zinc/14/22/37/289142237.db2.gz FMWPRUMJPSBQBZ-ZYHUDNBSSA-N 1 0 274.386 0.070 50 0 CCAARO C[C@H]1CCCN(C(=O)CCN2CCCC2=O)[C@@H]1C[NH3+] ZINC000237687479 290424682 /nfs/dbraw/zinc/42/46/82/290424682.db2.gz SKSPVWCFIIHFQZ-NWDGAFQWSA-N 1 0 267.373 0.585 50 0 CCAARO C[C@H]1CCCN(S(=O)(=O)N2CCCCC2)[C@H]1C[NH3+] ZINC000252209664 290450079 /nfs/dbraw/zinc/45/00/79/290450079.db2.gz VZOHNCFJGSHKJN-RYUDHWBXSA-N 1 0 275.418 0.776 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)[C@@H]2CC[C@@H](C(F)(F)F)NC2=O)C1 ZINC000178351531 295318379 /nfs/dbraw/zinc/31/83/79/295318379.db2.gz HJWPCGNRQAKOHE-PRJMDXOYSA-N 1 0 279.262 0.003 50 0 CCAARO N[C@]12CCc3nonc3[C@]1(O)CC(c1ccccc1)[N+]2=O ZINC000019321841 295343948 /nfs/dbraw/zinc/34/39/48/295343948.db2.gz JENTZDUNXHZRGI-KGLIPLIRSA-N 1 0 286.291 0.262 50 0 CCAARO O=C(NC1(c2ccccc2F)CC1)[C@@H]1C[NH2+]CCO1 ZINC000237809256 303722103 /nfs/dbraw/zinc/72/21/03/303722103.db2.gz FVFMOISKXHFTQB-LBPRGKRZSA-N 1 0 264.300 0.919 50 0 CCAARO CN(C)C(=O)NCC(=O)NC[C@H]1CC[N@@H+](C(C)(C)C)C1 ZINC000534581721 328312019 /nfs/dbraw/zinc/31/20/19/328312019.db2.gz QFCHCWMLVRIORS-LLVKDONJSA-N 1 0 284.404 0.494 50 0 CCAARO O=C(NC1CCN(C(=O)N2CCCC2)CC1)[C@@H]1C=CC[NH2+]1 ZINC000534646646 328330240 /nfs/dbraw/zinc/33/02/40/328330240.db2.gz JUTZDCKSSLQMJS-ZDUSSCGKSA-N 1 0 292.383 0.311 50 0 CCAARO O=C(NC[C@@H]1CC[NH2+]C[C@H]1O)c1cccc(F)c1F ZINC000534645419 328330508 /nfs/dbraw/zinc/33/05/08/328330508.db2.gz OUEOAPNLWAZGOD-GZMMTYOYSA-N 1 0 270.279 0.665 50 0 CCAARO CCCc1cnc(C)nc1N1C[C@@H]2[NH2+]CCO[C@H]2C1 ZINC000534650451 328336807 /nfs/dbraw/zinc/33/68/07/328336807.db2.gz WFGWRIAIMHNFRS-STQMWFEESA-N 1 0 262.357 0.915 50 0 CCAARO C[C@H](CC(=O)NCc1cccc(CO)c1)[NH+]1CCOCC1 ZINC000534651825 328337683 /nfs/dbraw/zinc/33/76/83/328337683.db2.gz KTBIAPBHKVHOAL-CYBMUJFWSA-N 1 0 292.379 0.906 50 0 CCAARO CSc1ccc(S(=O)(=O)N2C[C@@H]([NH3+])[C@H](O)C2)cc1 ZINC000534647873 328343186 /nfs/dbraw/zinc/34/31/86/328343186.db2.gz MCLKHHXDRLNRHD-GHMZBOCLSA-N 1 0 288.394 0.101 50 0 CCAARO C[C@@H](Cn1cnc2ccccc2c1=O)[NH2+]CCn1cncn1 ZINC000534656034 328339801 /nfs/dbraw/zinc/33/98/01/328339801.db2.gz ZOYMCEIETADTCA-LBPRGKRZSA-N 1 0 298.350 0.666 50 0 CCAARO CC[N@H+](C)C1(CNC(=O)c2cn[nH]n2)CCCC1 ZINC000534657478 328341084 /nfs/dbraw/zinc/34/10/84/328341084.db2.gz QKUJCZMHQLGNPP-UHFFFAOYSA-N 1 0 251.334 0.799 50 0 CCAARO C[C@@H](Cn1cccn1)[NH2+]CCN1C(=O)NC(C)(C)C1=O ZINC000069387285 524951130 /nfs/dbraw/zinc/95/11/30/524951130.db2.gz RYDZRCOCTHSEHZ-JTQLQIEISA-N 1 0 279.344 0.192 50 0 CCAARO Cc1ccc(O[C@H](C)CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000151724501 525469307 /nfs/dbraw/zinc/46/93/07/525469307.db2.gz XIYKTCFKMQSTIT-DYEKYZERSA-N 1 0 278.352 0.601 50 0 CCAARO C[C@H]1CCCN(C(=O)CCn2ccccc2=O)[C@@H]1C[NH3+] ZINC000156952311 526264776 /nfs/dbraw/zinc/26/47/76/526264776.db2.gz BHNUNENWVKGTAZ-QWHCGFSZSA-N 1 0 277.368 0.824 50 0 CCAARO Cn1cc(C[NH2+]C2CCN(c3ccccn3)CC2)nn1 ZINC000054859320 527215040 /nfs/dbraw/zinc/21/50/40/527215040.db2.gz MOIDAQMIEXAJDU-UHFFFAOYSA-N 1 0 272.356 0.969 50 0 CCAARO O=C(Nc1nc2c(s1)CCCC2)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000049559566 527511412 /nfs/dbraw/zinc/51/14/12/527511412.db2.gz YLUYHNPUEMBZIG-CBAPKCEASA-N 1 0 267.354 0.683 50 0 CCAARO C[C@@H](NC(=O)N1CCC([NH3+])CC1)c1cn2ncsc2n1 ZINC000670447603 545235483 /nfs/dbraw/zinc/23/54/83/545235483.db2.gz YEEBDHAFCUMXJS-MRVPVSSYSA-N 1 0 294.384 0.985 50 0 CCAARO CCOC(C)(C)C(=O)N1CC[C@H](N2CC[NH+](C)CC2)C1 ZINC000670435228 545234731 /nfs/dbraw/zinc/23/47/31/545234731.db2.gz OYOLVHWVPBHNFI-ZDUSSCGKSA-N 1 0 283.416 0.650 50 0 CCAARO C[N@H+](CC[C@H]1CCS(=O)(=O)C1)CC1(C)COC1 ZINC000670437494 545234951 /nfs/dbraw/zinc/23/49/51/545234951.db2.gz INCCQLZALDGDDZ-NSHDSACASA-N 1 0 261.387 0.780 50 0 CCAARO Cc1nc(CN2C[C@H](O)[C@@H]([NH+]3CCCCC3)C2)no1 ZINC000670441934 545235261 /nfs/dbraw/zinc/23/52/61/545235261.db2.gz SQWYFJRRXWEEKV-RYUDHWBXSA-N 1 0 266.345 0.409 50 0 CCAARO Cc1nnc(N(C)CC2CC[NH+](CCO)CC2)s1 ZINC000670441076 545235415 /nfs/dbraw/zinc/23/54/15/545235415.db2.gz YJNIUBAWINWMTK-UHFFFAOYSA-N 1 0 270.402 0.987 50 0 CCAARO OC1(C[NH+]2CCCC2)CCN(Cc2cc[nH]n2)CC1 ZINC000670450286 545235807 /nfs/dbraw/zinc/23/58/07/545235807.db2.gz CVLCHGSPLSKMEU-UHFFFAOYSA-N 1 0 264.373 0.832 50 0 CCAARO Cc1cc(N2CCC[C@@H](O)CC2)nc(N2CCOCC2)[nH+]1 ZINC000670473660 545237640 /nfs/dbraw/zinc/23/76/40/545237640.db2.gz WRRQCLPVIAECLA-CYBMUJFWSA-N 1 0 292.383 0.973 50 0 CCAARO COCCC[N@@H+]1CC[C@H](CNc2ncncn2)C1 ZINC000230492724 566822936 /nfs/dbraw/zinc/82/29/36/566822936.db2.gz PGBFXDAIDLJNHF-LLVKDONJSA-N 1 0 251.334 0.642 50 0 CCAARO CS(=O)(=O)Nc1ccc([C@H]2CC[C@H]([NH3+])CN2)cc1 ZINC000757211911 581687988 /nfs/dbraw/zinc/68/79/88/581687988.db2.gz KXBQXMYIHZQKFL-CMPLNLGQSA-N 1 0 269.370 0.810 50 0 CCAARO CC(C)NC(=O)c1ccc(NC(=O)[C@@H]([NH3+])CO)cc1 ZINC000952977911 613937193 /nfs/dbraw/zinc/93/71/93/613937193.db2.gz CSGISQPVXJSRHR-NSHDSACASA-N 1 0 265.313 0.083 50 0 CCAARO CC(C)(C)[C@H]([NH3+])C1(O)C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000958527986 614033334 /nfs/dbraw/zinc/03/33/34/614033334.db2.gz KELLKCVJNKFMQS-MMOIIXQKSA-N 1 0 261.387 0.831 50 0 CCAARO CCn1ncnc1CNCC[N@@H+]1CCC[C@@H](CO)C1 ZINC000952989190 615736885 /nfs/dbraw/zinc/73/68/85/615736885.db2.gz QWMBTDGXMLOHJF-GFCCVEGCSA-N 1 0 267.377 0.092 50 0 CCAARO O=C(N[C@H](CO)c1ccccc1)[C@@]1(F)CC[NH2+]C1 ZINC000888096300 631289631 /nfs/dbraw/zinc/28/96/31/631289631.db2.gz SJFJLRSWCWAOIN-DGCLKSJQSA-N 1 0 252.289 0.538 50 0 CCAARO Cc1ncn(C)c1C(=O)NC[C@@H]1CCC[N@H+](CCO)C1 ZINC000299764359 632866875 /nfs/dbraw/zinc/86/68/75/632866875.db2.gz UUNDCVJPDFEKTG-LBPRGKRZSA-N 1 0 280.372 0.163 50 0 CCAARO CC(C)CC[N@@H+]1CCN2C(=O)[C@H](C)NC(=O)[C@H]2C1 ZINC000014754310 650424877 /nfs/dbraw/zinc/42/48/77/650424877.db2.gz ZDAXWTHNPNEABF-WDEREUQCSA-N 1 0 253.346 0.064 50 0 CCAARO OC[C@H]1CCCN(CC[NH2+]Cc2nccs2)C1 ZINC000952977495 649614286 /nfs/dbraw/zinc/61/42/86/649614286.db2.gz XTHHZMLYMDEHLU-NSHDSACASA-N 1 0 255.387 0.937 50 0 CCAARO NC(=O)C[NH+]1CCC(CNC(=O)C2CCC2)CC1 ZINC000952990172 649614776 /nfs/dbraw/zinc/61/47/76/649614776.db2.gz WCILXEALNVPPGT-UHFFFAOYSA-N 1 0 253.346 0.100 50 0 CCAARO Cc1ccc(N2C[C@@H](C)N(C(=O)C[NH3+])CC2=O)cc1 ZINC000091713609 649710145 /nfs/dbraw/zinc/71/01/45/649710145.db2.gz NOYXCYQHSXUGMC-LLVKDONJSA-N 1 0 261.325 0.517 50 0 CCAARO C[C@H](CCC(=O)NCCn1cncn1)[NH+]1CCCC1 ZINC000426474288 812827142 /nfs/dbraw/zinc/82/71/42/812827142.db2.gz NZSDBOKGCYUNBO-GFCCVEGCSA-N 1 0 265.361 0.659 50 0 CCAARO CCCS(=O)(=O)NCC1([NH+](C)C)CCN(C)CC1 ZINC000822993522 821502669 /nfs/dbraw/zinc/50/26/69/821502669.db2.gz ADDRASUASNUTLC-UHFFFAOYSA-N 1 0 277.434 0.342 50 0 CCAARO COCC1(C(=O)N2CCC(O)(C[NH+]3CCCC3)CC2)CC1 ZINC000824347091 821627497 /nfs/dbraw/zinc/62/74/97/821627497.db2.gz NTQHOWXGGSQWAV-UHFFFAOYSA-N 1 0 296.411 0.862 50 0 CCAARO CCN(C)S(=O)(=O)N(C)C[C@@H]1CC[N@H+](CCOC)C1 ZINC000824412366 821630339 /nfs/dbraw/zinc/63/03/39/821630339.db2.gz IROIOVIZEVFBLR-LBPRGKRZSA-N 1 0 293.433 0.083 50 0 CCAARO COCCN1C[C@H](CNC(=O)C[NH+]2CCCCC2)CC1=O ZINC000824412477 821631079 /nfs/dbraw/zinc/63/10/79/821631079.db2.gz WOYXASBSCUEMMX-ZDUSSCGKSA-N 1 0 297.399 0.083 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](CNC(=O)c2c[nH]c(=O)[nH]2)C1 ZINC000824413164 821631146 /nfs/dbraw/zinc/63/11/46/821631146.db2.gz OYBTZOLHPZNPRA-JTQLQIEISA-N 1 0 282.344 0.204 50 0 CCAARO C[C@H](CNS(=O)(=O)C1CC1)[NH2+]CC1(CO)CCCC1 ZINC000828686790 821803693 /nfs/dbraw/zinc/80/36/93/821803693.db2.gz WSYWVALRKXLZJX-LLVKDONJSA-N 1 0 290.429 0.599 50 0 CCAARO CSc1nc(N)cc(NCC[N@@H+]2CCC[C@@H](CO)C2)n1 ZINC000828711085 821814406 /nfs/dbraw/zinc/81/44/06/821814406.db2.gz CVYFDVKNUXECBI-SNVBAGLBSA-N 1 0 297.428 0.897 50 0 CCAARO O[C@H]1C[N@@H+](C2CCOCC2)C[C@@H]1N1CCCCC1 ZINC000828896681 821849135 /nfs/dbraw/zinc/84/91/35/821849135.db2.gz HQRKUPQWKSUBRM-KBPBESRZSA-N 1 0 254.374 0.696 50 0 CCAARO CCS(=O)(=O)Nc1cc(C[NH3+])cc(C(=O)OC)c1 ZINC000204769382 837400269 /nfs/dbraw/zinc/40/02/69/837400269.db2.gz SPBXHFMQURJJGA-UHFFFAOYSA-N 1 0 272.326 0.694 50 0 CCAARO Cc1cc(C)n(C2CN([C@H](C)C[N@H+](C)CCO)C2)n1 ZINC001506397299 894842592 /nfs/dbraw/zinc/84/25/92/894842592.db2.gz TYBRMTBJICCLLY-CYBMUJFWSA-N 1 0 266.389 0.669 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CN(C(=O)CCC(F)(F)F)CCO1 ZINC000122902141 230394372 /nfs/dbraw/zinc/39/43/72/230394372.db2.gz DFQZXDHFNVZNGV-YUMQZZPRSA-N 1 0 254.252 0.904 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1ccncc1O ZINC000222726186 230398387 /nfs/dbraw/zinc/39/83/87/230398387.db2.gz JIZRQDFVSURDHL-GWNIPJSYSA-N 1 0 277.324 0.235 50 0 CCAARO Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@H]([NH3+])C1 ZINC000269120839 190469067 /nfs/dbraw/zinc/46/90/67/190469067.db2.gz SKNHWRBXFIOOBT-NSHDSACASA-N 1 0 296.392 0.962 50 0 CCAARO CSCC(=O)N1CC[N@H+](C)[C@]2(C1)CCNC(=O)CC2 ZINC000092022734 349480313 /nfs/dbraw/zinc/48/03/13/349480313.db2.gz QVSYVMQCWXBIGI-ZDUSSCGKSA-N 1 0 285.413 0.162 50 0 CCAARO [NH3+]Cc1ccc(C(=O)N2CCN(C3CC3)C(=O)C2)cc1 ZINC000095971131 185048490 /nfs/dbraw/zinc/04/84/90/185048490.db2.gz RXIOOQBNBYALEM-UHFFFAOYSA-N 1 0 273.336 0.592 50 0 CCAARO CC(C)n1cc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)cn1 ZINC000095972580 185049286 /nfs/dbraw/zinc/04/92/86/185049286.db2.gz COSZMBPUTSGQIQ-SECBINFHSA-N 1 0 258.347 0.186 50 0 CCAARO C[C@H]([NH2+]Cc1cc(=O)c2cc(F)ccc2[nH]1)C(N)=O ZINC000095357505 349602703 /nfs/dbraw/zinc/60/27/03/349602703.db2.gz MEAOADIIHDULFS-ZETCQYMHSA-N 1 0 263.272 0.631 50 0 CCAARO CN(CCNc1nc(N)[nH+]c2c1CCCC2)S(C)(=O)=O ZINC000095372533 349603854 /nfs/dbraw/zinc/60/38/54/349603854.db2.gz AZKMTHWUVKASAW-UHFFFAOYSA-N 1 0 299.400 0.241 50 0 CCAARO CC[N@@H+]1CCC[C@@](C)(C(=O)NCCc2nnc(C)[nH]2)C1 ZINC000095375200 349604286 /nfs/dbraw/zinc/60/42/86/349604286.db2.gz KWTHUCOZSOFYMR-CQSZACIVSA-N 1 0 279.388 0.894 50 0 CCAARO O=C(NCc1ccc(-c2nn[nH]n2)cc1)[C@@H]1CCC[NH2+]C1 ZINC000095174975 349595701 /nfs/dbraw/zinc/59/57/01/349595701.db2.gz PLXDEPYKPGSGLO-GFCCVEGCSA-N 1 0 286.339 0.483 50 0 CCAARO COCC(=O)N1CCC[C@H](c2nccn2CC[NH+](C)C)C1 ZINC000095392361 349607110 /nfs/dbraw/zinc/60/71/10/349607110.db2.gz CHFCCWHHGCVQPM-ZDUSSCGKSA-N 1 0 294.399 0.797 50 0 CCAARO O=S1(=O)C[C@H]([NH2+]CC2CC2)[C@H](N2CCCCC2)C1 ZINC000095397270 349607526 /nfs/dbraw/zinc/60/75/26/349607526.db2.gz SNEMRHZCEQAYGH-QWHCGFSZSA-N 1 0 272.414 0.638 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](NC(=O)NCCn2cccc2)C1 ZINC000095409482 349608767 /nfs/dbraw/zinc/60/87/67/349608767.db2.gz YSZRZFRQMCAHPS-CQSZACIVSA-N 1 0 294.399 0.898 50 0 CCAARO COC(=O)[C@H](O)C1CC[NH+](CCn2cccn2)CC1 ZINC000095432417 349610240 /nfs/dbraw/zinc/61/02/40/349610240.db2.gz HCIXEVFCDRBWPV-GFCCVEGCSA-N 1 0 267.329 0.129 50 0 CCAARO CCc1[nH+]c(N)nc(N(C)CCC(=O)NC)c1C ZINC000095380332 349605459 /nfs/dbraw/zinc/60/54/59/349605459.db2.gz ZXFNNJIXIAUHDQ-UHFFFAOYSA-N 1 0 251.334 0.502 50 0 CCAARO CC(C)n1cnc(S(=O)(=O)N[C@H]2CC[NH2+]C2)c1 ZINC000095467155 349613441 /nfs/dbraw/zinc/61/34/41/349613441.db2.gz YWXXTIOCFRMTOM-VIFPVBQESA-N 1 0 258.347 0.104 50 0 CCAARO CCCC[C@@H]([NH3+])C(=O)N1CCN(Cc2nccn2C)CC1 ZINC000095466780 349613774 /nfs/dbraw/zinc/61/37/74/349613774.db2.gz FIVMQAWAFXVGGZ-CYBMUJFWSA-N 1 0 293.415 0.582 50 0 CCAARO CN1CCN(C(=O)c2cc(F)ccc2F)[C@@H](C[NH3+])C1 ZINC000095965264 349615872 /nfs/dbraw/zinc/61/58/72/349615872.db2.gz JDPUAEAKGKOGPL-JTQLQIEISA-N 1 0 269.295 0.680 50 0 CCAARO CN(C)c1cn[nH+]c(N2CCN(C(=O)C3CC3)CC2)c1 ZINC000096098675 349618337 /nfs/dbraw/zinc/61/83/37/349618337.db2.gz RBFDKTIQCWZWJI-UHFFFAOYSA-N 1 0 275.356 0.601 50 0 CCAARO CCc1nsc(N2CCN(C(=O)[C@@H](C)[NH3+])CC2)n1 ZINC000097019903 185152672 /nfs/dbraw/zinc/15/26/72/185152672.db2.gz UHXQIXRNVCNNLB-MRVPVSSYSA-N 1 0 269.374 0.096 50 0 CCAARO CN(C[C@H](O)CN1CC[NH+](C)CC1)c1ncccc1F ZINC000097104610 349627717 /nfs/dbraw/zinc/62/77/17/349627717.db2.gz BFAFRAYVNPGDKM-LBPRGKRZSA-N 1 0 282.363 0.265 50 0 CCAARO Cc1nccn1CC1CC[NH+](C[C@@H](O)CO)CC1 ZINC000097179389 349633288 /nfs/dbraw/zinc/63/32/88/349633288.db2.gz BHCJVSNMMNAXQT-CYBMUJFWSA-N 1 0 253.346 0.257 50 0 CCAARO O=C(CCc1ccc2c(c1)OCO2)N1CC[NH2+]C[C@H](O)C1 ZINC000097272389 349636965 /nfs/dbraw/zinc/63/69/65/349636965.db2.gz LVXUAOPEPSRKSG-LBPRGKRZSA-N 1 0 292.335 0.141 50 0 CCAARO C[NH2+]CCCNC(=O)c1ccc(C(C)C)n(C)c1=O ZINC000097797675 349647723 /nfs/dbraw/zinc/64/77/23/349647723.db2.gz ZVEHIEGOGGFUAW-UHFFFAOYSA-N 1 0 265.357 0.848 50 0 CCAARO [NH3+][C@@H](Cc1c[nH]cn1)c1nnc(C2CCOCC2)[nH]1 ZINC000097757963 349647776 /nfs/dbraw/zinc/64/77/76/349647776.db2.gz MKBVCLPAITWVJH-JTQLQIEISA-N 1 0 262.317 0.664 50 0 CCAARO C[NH+]1CCC(C)(C(=O)NCCc2c[nH]cn2)CC1 ZINC000097514384 349642806 /nfs/dbraw/zinc/64/28/06/349642806.db2.gz SFDKKWWIOKKCLQ-UHFFFAOYSA-N 1 0 250.346 0.800 50 0 CCAARO C[NH2+]CCCCNC(=O)c1ccc(C)n(C)c1=O ZINC000097527337 349643456 /nfs/dbraw/zinc/64/34/56/349643456.db2.gz UEQFWLACPXNGJH-UHFFFAOYSA-N 1 0 251.330 0.423 50 0 CCAARO O=C(N[C@H]1CC[NH2+]C1)c1cnc(-c2ncccn2)s1 ZINC000126071622 187214901 /nfs/dbraw/zinc/21/49/01/187214901.db2.gz UYRJEBMHPWQKIU-QMMMGPOBSA-N 1 0 275.337 0.692 50 0 CCAARO O=C(N[C@@H]1CC[NH2+]C1)c1cnc(-c2ncccn2)s1 ZINC000126071433 187215111 /nfs/dbraw/zinc/21/51/11/187215111.db2.gz UYRJEBMHPWQKIU-MRVPVSSYSA-N 1 0 275.337 0.692 50 0 CCAARO C[N@@H+]1C[C@H](NC(=O)Cc2ccccc2F)C[C@H]1CO ZINC000220662621 529828389 /nfs/dbraw/zinc/82/83/89/529828389.db2.gz OTMOQVQATLTECT-NEPJUHHUSA-N 1 0 266.316 0.549 50 0 CCAARO CNC(=O)c1cncc(/C=C\C(=O)N2CC[NH2+][C@@H](C)C2)c1 ZINC000493623318 529953461 /nfs/dbraw/zinc/95/34/61/529953461.db2.gz TXUYXNRUNUYMKM-BYCRGOAPSA-N 1 0 288.351 0.275 50 0 CCAARO c1sc(N2CC[NH2+]CC2)nc1CN1CCOCC1 ZINC000085347973 179029267 /nfs/dbraw/zinc/02/92/67/179029267.db2.gz WWKJXBIZRVZCRA-UHFFFAOYSA-N 1 0 268.386 0.385 50 0 CCAARO Cc1csc(C(=O)N2CCOC[C@@H]2C[N@H+](C)CCO)c1 ZINC000085470253 179075674 /nfs/dbraw/zinc/07/56/74/179075674.db2.gz ZNMLXZVVDDLRGU-LBPRGKRZSA-N 1 0 298.408 0.822 50 0 CCAARO COC[C@@H]1CN(C(=O)C2([NH3+])CCCCC2)CCO1 ZINC000262491851 137044936 /nfs/dbraw/zinc/04/49/36/137044936.db2.gz XRDBOUYONDXDDN-NSHDSACASA-N 1 0 256.346 0.522 50 0 CCAARO CCN(CC)c1ccc(N(CCO)CCO)cc1C(N)=O ZINC000001031348 347952553 /nfs/dbraw/zinc/95/25/53/347952553.db2.gz FGJKEMDNHNJKTN-UHFFFAOYSA-N 1 0 295.383 0.423 50 0 CCAARO COC(=O)[C@H](C[NH3+])NC(=O)OCc1ccccc1 ZINC000002585979 347969883 /nfs/dbraw/zinc/96/98/83/347969883.db2.gz GPGOWAJADCIVNB-JTQLQIEISA-N 1 0 252.270 0.413 50 0 in-vitro CCAARO Nc1cc(N)[nH+]c(SCC(=O)NCc2ccco2)n1 ZINC000002710649 347971227 /nfs/dbraw/zinc/97/12/27/347971227.db2.gz VAQKQDKAAWYLPH-UHFFFAOYSA-N 1 0 279.325 0.643 50 0 CCAARO CC(C)CNC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000003524860 347984665 /nfs/dbraw/zinc/98/46/65/347984665.db2.gz GGGNFRXDCXCUQR-UHFFFAOYSA-N 1 0 255.347 0.505 50 0 CCAARO Cc1ccc(C[NH2+]CCNC(=O)c2nonc2N)cc1 ZINC000004488601 347995332 /nfs/dbraw/zinc/99/53/32/347995332.db2.gz CRBYGTPLZGIBRP-UHFFFAOYSA-N 1 0 275.312 0.480 50 0 CCAARO Cc1ccccc1C[N@H+](C)CC(=O)N1CCNC1=O ZINC000013038284 348024709 /nfs/dbraw/zinc/02/47/09/348024709.db2.gz LDQWZAKGZZZYNA-UHFFFAOYSA-N 1 0 261.325 0.979 50 0 CCAARO CCC[NH+]1CCC(N2CCN(CCOCCO)CC2)CC1 ZINC000019635804 348066006 /nfs/dbraw/zinc/06/60/06/348066006.db2.gz VDERUXDBCRPZMC-UHFFFAOYSA-N 1 0 299.459 0.487 50 0 CCAARO Cn1nc(C(=O)NCc2cccnc2)c2c1CC[NH2+]C2 ZINC000019681696 348067271 /nfs/dbraw/zinc/06/72/71/348067271.db2.gz ULOJEYGMCMGOSU-UHFFFAOYSA-N 1 0 271.324 0.391 50 0 CCAARO Cc1ccccc1NC(=O)CC[NH+]1CCN(CCO)CC1 ZINC000019852662 348072112 /nfs/dbraw/zinc/07/21/12/348072112.db2.gz UGBBYKZSFSMXTO-UHFFFAOYSA-N 1 0 291.395 0.934 50 0 CCAARO Cc1cc(C(=O)N2CCO[C@@H](CC[NH+](C)C)C2)[nH]n1 ZINC000019939642 348074954 /nfs/dbraw/zinc/07/49/54/348074954.db2.gz PGHBZDQSFINQOE-NSHDSACASA-N 1 0 266.345 0.511 50 0 CCAARO c1cc(NCCC[NH+]2CCCCC2)nn2nnnc12 ZINC000014135089 348033000 /nfs/dbraw/zinc/03/30/00/348033000.db2.gz VWRNPPMTUUCZQB-UHFFFAOYSA-N 1 0 261.333 0.807 50 0 CCAARO NC(=O)CCS(=O)(=O)CC[NH+]1CCCCCC1 ZINC000015255679 348039541 /nfs/dbraw/zinc/03/95/41/348039541.db2.gz CMAHCMMGXFAOTH-UHFFFAOYSA-N 1 0 262.375 0.153 50 0 CCAARO C[NH+]1CCN(c2ccc(NC(=O)[C@H]3CCCO3)cn2)CC1 ZINC000020371870 348078153 /nfs/dbraw/zinc/07/81/53/348078153.db2.gz HLDLDZCCGIUGKK-CYBMUJFWSA-N 1 0 290.367 0.951 50 0 CCAARO CCc1nnc2ccc(N3CC[NH+](CC)CC3)nn21 ZINC000031811070 348127523 /nfs/dbraw/zinc/12/75/23/348127523.db2.gz JGILODIESBAXAW-UHFFFAOYSA-N 1 0 260.345 0.829 50 0 CCAARO Nc1nccnc1C(=O)NC1CC[NH+](C2CC2)CC1 ZINC000029094129 348109963 /nfs/dbraw/zinc/10/99/63/348109963.db2.gz MFXSMFBMRIYKJJ-UHFFFAOYSA-N 1 0 261.329 0.415 50 0 CCAARO CNC(=O)NC(=O)C[N@H+](C)CCCOc1ccccc1 ZINC000029852514 348116186 /nfs/dbraw/zinc/11/61/86/348116186.db2.gz WJVDTTOEFSBKMG-UHFFFAOYSA-N 1 0 279.340 0.843 50 0 CCAARO [NH3+][C@H]1CCCN(CC(=O)OCc2ccccc2)C1=O ZINC000034437251 348149692 /nfs/dbraw/zinc/14/96/92/348149692.db2.gz LISRQAXMDVGWHT-LBPRGKRZSA-N 1 0 262.309 0.680 50 0 CCAARO O=C(C[NH2+]CCO)Nc1ccccc1Br ZINC000035101819 348155897 /nfs/dbraw/zinc/15/58/97/348155897.db2.gz OWHXTUAABXMOOT-UHFFFAOYSA-N 1 0 273.130 0.970 50 0 CCAARO Cc1ccc(OCCN(C)C(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000037802341 348206548 /nfs/dbraw/zinc/20/65/48/348206548.db2.gz VZPFKAXKHIMUKK-TZMCWYRMSA-N 1 0 278.352 0.555 50 0 CCAARO Cc1cccc(OCCNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000042897744 348300679 /nfs/dbraw/zinc/30/06/79/348300679.db2.gz WTYXLBHURXZMIV-DGCLKSJQSA-N 1 0 264.325 0.213 50 0 CCAARO C[C@@H](CNC(=O)c1cnn(C)c1)C[NH+]1CCCC1 ZINC000055539393 348579340 /nfs/dbraw/zinc/57/93/40/348579340.db2.gz ZIYUWCZMVUHUHN-NSHDSACASA-N 1 0 250.346 0.882 50 0 CCAARO COCc1cc(=O)[nH]c(NC[C@H]2CCC[NH2+]C2)n1 ZINC000057329843 348606876 /nfs/dbraw/zinc/60/68/76/348606876.db2.gz GCZPPZPESPHBKJ-VIFPVBQESA-N 1 0 252.318 0.328 50 0 CCAARO [NH3+][C@@H]1CN(C(=O)OCc2ccccc2)CCNC1=O ZINC000059796879 348639257 /nfs/dbraw/zinc/63/92/57/348639257.db2.gz SDCSGJAVJCCSOZ-LLVKDONJSA-N 1 0 263.297 0.082 50 0 CCAARO CCn1cnnc1CC[NH2+][C@H](C)C(=O)Nc1nccs1 ZINC000065405024 348713778 /nfs/dbraw/zinc/71/37/78/348713778.db2.gz LTHSBZSFBGRYRM-SECBINFHSA-N 1 0 294.384 0.914 50 0 CCAARO CC[N@H+](C)CCNC(=O)[C@H]1CC(=O)N(Cc2ccco2)C1 ZINC000065414398 348714271 /nfs/dbraw/zinc/71/42/71/348714271.db2.gz QWOCVRHTOZMZGX-LBPRGKRZSA-N 1 0 293.367 0.696 50 0 CCAARO Cc1cc(C)n(CCCC(=O)N[C@@H]2C[C@@H](CO)[N@H+](C)C2)n1 ZINC000065426558 348715112 /nfs/dbraw/zinc/71/51/12/348715112.db2.gz XJVRACFCBNXKFJ-KGLIPLIRSA-N 1 0 294.399 0.461 50 0 CCAARO C[N@@H+]1CCCN(C(=O)NCCCn2cncn2)CC1 ZINC000065444415 348716591 /nfs/dbraw/zinc/71/65/91/348716591.db2.gz BOQDIIHKABZITE-UHFFFAOYSA-N 1 0 266.349 0.015 50 0 CCAARO C[C@H](CNC(=O)N[C@H](C)c1nncn1C)[NH+]1CCCC1 ZINC000065439661 348716604 /nfs/dbraw/zinc/71/66/04/348716604.db2.gz HYUPDYUIBLDFFA-GHMZBOCLSA-N 1 0 280.376 0.660 50 0 CCAARO O[C@@H](Cn1cccn1)C[NH+]1CCC(Cn2cccn2)CC1 ZINC000065624364 348724603 /nfs/dbraw/zinc/72/46/03/348724603.db2.gz JLZPWUSGGDSVGY-OAHLLOKOSA-N 1 0 289.383 0.853 50 0 CCAARO CN(Cc1nc2cc(F)ccc2[nH]1)C(=O)[C@@H]1C[C@@H]([NH3+])CN1 ZINC000067758691 348784311 /nfs/dbraw/zinc/78/43/11/348784311.db2.gz XCULOALETOCRLV-SKDRFNHKSA-N 1 0 291.330 0.350 50 0 CCAARO CCn1cnnc1CCNc1cc(C[NH3+])nc(C)n1 ZINC000067817972 348785987 /nfs/dbraw/zinc/78/59/87/348785987.db2.gz RHCKSUBMUZKTKI-UHFFFAOYSA-N 1 0 261.333 0.510 50 0 CCAARO CCN1CCN(C(=O)[C@H](C)[NH2+][C@H](C)Cn2cccn2)CC1 ZINC000069443346 348845966 /nfs/dbraw/zinc/84/59/66/348845966.db2.gz DQVJJMAKXBWVBF-KGLIPLIRSA-N 1 0 293.415 0.414 50 0 CCAARO COCC[N@H+](C)CCNC(=O)Cc1cccs1 ZINC000069444031 348845993 /nfs/dbraw/zinc/84/59/93/348845993.db2.gz QGPIHHGGLAQHJQ-UHFFFAOYSA-N 1 0 256.371 0.985 50 0 CCAARO COCCNC(=O)C[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(C)=O ZINC000069738771 348859207 /nfs/dbraw/zinc/85/92/07/348859207.db2.gz BURNCEMTUVQYIB-KBPBESRZSA-N 1 0 297.399 0.224 50 0 CCAARO Cc1noc(CN(C)CC2CC[NH+](C[C@H](C)O)CC2)n1 ZINC000069773138 348860463 /nfs/dbraw/zinc/86/04/63/348860463.db2.gz RGQUYMJVEIYWOQ-NSHDSACASA-N 1 0 282.388 0.903 50 0 CCAARO CCOCCN1CC[N@H+](CCC(=O)N(C)C)C[C@@H]1C ZINC000069847195 348863503 /nfs/dbraw/zinc/86/35/03/348863503.db2.gz IQIDLZLSEXEMTK-ZDUSSCGKSA-N 1 0 271.405 0.507 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@@H+]1CCCC[C@@H]1Cn1cncn1 ZINC000071878691 348912869 /nfs/dbraw/zinc/91/28/69/348912869.db2.gz GQVDGXQFSSEUNY-ZIAGYGMSSA-N 1 0 290.371 0.390 50 0 CCAARO Cn1ccnc1-c1nccn1CC[NH+]1CCC(O)CC1 ZINC000072126342 348914691 /nfs/dbraw/zinc/91/46/91/348914691.db2.gz ZTFQWRZAOBKAII-UHFFFAOYSA-N 1 0 275.356 0.740 50 0 CCAARO Cc1nc(CN2CC[C@H]3[NH2+]CCC[C@]3(CO)C2)co1 ZINC000072148402 348915792 /nfs/dbraw/zinc/91/57/92/348915792.db2.gz KVEUUBJSMHDSFL-ZIAGYGMSSA-N 1 0 265.357 0.919 50 0 CCAARO CCOC[C@@H](O)C[N@@H+]1CCC[C@H](c2cc[nH]n2)C1 ZINC000072282486 348919152 /nfs/dbraw/zinc/91/91/52/348919152.db2.gz DZIBZSDWOXKWTI-RYUDHWBXSA-N 1 0 253.346 0.987 50 0 CCAARO CN(Cc1cnc(N)nc1)c1ncnc2c1CC[NH2+]CC2 ZINC000072419421 348921965 /nfs/dbraw/zinc/92/19/65/348921965.db2.gz CJWGJVNMQLTCOY-UHFFFAOYSA-N 1 0 285.355 0.173 50 0 CCAARO O=C1CCCN1CCC[NH2+][C@@H]1CCc2ncnn2C1 ZINC000075603510 349040933 /nfs/dbraw/zinc/04/09/33/349040933.db2.gz LUJXRCZNCQDQOE-LLVKDONJSA-N 1 0 263.345 0.195 50 0 CCAARO CC[C@@H]1C(=O)NCCN1C(=O)NCC[N@H+](C(C)C)C1CC1 ZINC000075606904 349041792 /nfs/dbraw/zinc/04/17/92/349041792.db2.gz UMSLSIMGRGJVBW-CYBMUJFWSA-N 1 0 296.415 0.779 50 0 CCAARO CC[N@@H+]1C[C@@H](C)[C@H](NS(=O)(=O)c2cncc(F)c2)C1 ZINC000076058578 349066141 /nfs/dbraw/zinc/06/61/41/349066141.db2.gz FKOPLBWSAGAWTA-BXKDBHETSA-N 1 0 287.360 0.839 50 0 CCAARO CCn1cc(S(=O)(=O)N[C@@H]2C[N@H+](CC)C[C@@H]2C)cn1 ZINC000076058582 349066721 /nfs/dbraw/zinc/06/67/21/349066721.db2.gz ILSBMNBWWACEAW-CMPLNLGQSA-N 1 0 286.401 0.522 50 0 CCAARO CN1C(=O)N[C@](C)([C@@H]2CCC[N@H+](C[C@@H]3CCOC3)C2)C1=O ZINC000076059020 349067321 /nfs/dbraw/zinc/06/73/21/349067321.db2.gz JSSKWEWUYMVJIB-YWPYICTPSA-N 1 0 295.383 0.675 50 0 CCAARO CC(=O)NC(C)(C)C(=O)N1C[C@H]([NH+](C)C)[C@@H](C)C1 ZINC000078894841 349159177 /nfs/dbraw/zinc/15/91/77/349159177.db2.gz WKYPNYYQRMSIHS-ONGXEEELSA-N 1 0 255.362 0.310 50 0 CCAARO C[NH+]1CCC(O)(CNC(=O)C[C@H]2C=CCC2)CC1 ZINC000080879904 349231876 /nfs/dbraw/zinc/23/18/76/349231876.db2.gz PYTNQBZDPOOEBD-LBPRGKRZSA-N 1 0 252.358 0.916 50 0 CCAARO C[C@@H]([NH2+][C@@H](C)c1cnn(C)c1)C(=O)N1CCOCC1 ZINC000089588501 349395748 /nfs/dbraw/zinc/39/57/48/349395748.db2.gz RPMPTRVJYCJWGF-WDEREUQCSA-N 1 0 266.345 0.318 50 0 CCAARO C[C@H]([NH2+][C@@H](C)c1cnn(C)c1)C(=O)N1CCOCC1 ZINC000089588495 349396252 /nfs/dbraw/zinc/39/62/52/349396252.db2.gz RPMPTRVJYCJWGF-QWRGUYRKSA-N 1 0 266.345 0.318 50 0 CCAARO NS(=O)(=O)CC[N@@H+]1CC[C@@H](c2ccc(F)cc2)C1 ZINC000089783370 349407676 /nfs/dbraw/zinc/40/76/76/349407676.db2.gz HRSZNYOHNYVSED-LLVKDONJSA-N 1 0 272.345 0.904 50 0 CCAARO CC(=O)Nc1ccccc1C[NH2+][C@H]1CCS(=O)(=O)C1 ZINC000089265619 349380318 /nfs/dbraw/zinc/38/03/18/349380318.db2.gz PWXBZPRFGOKSTH-LBPRGKRZSA-N 1 0 282.365 0.922 50 0 CCAARO CC[N@@H+]1CC[C@H](CNC(=O)N[C@@H](C)Cn2cccn2)C1 ZINC000089977177 349418098 /nfs/dbraw/zinc/41/80/98/349418098.db2.gz VQVYIFYZEBCVFV-QWHCGFSZSA-N 1 0 279.388 0.913 50 0 CCAARO CC(C)n1nnnc1C[NH2+][C@H]1CCCC[C@H]1CO ZINC000125124349 350115473 /nfs/dbraw/zinc/11/54/73/350115473.db2.gz ZJEAAVOWARPBNL-QWRGUYRKSA-N 1 0 253.350 0.895 50 0 CCAARO CC(C)Cc1cc(C(=O)N2C[C@H]([NH3+])[C@@H](CCO)C2)n(C)n1 ZINC000091535539 180182325 /nfs/dbraw/zinc/18/23/25/180182325.db2.gz MEFIBMQRBVBZFG-AAEUAGOBSA-N 1 0 294.399 0.400 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@@H]3CC[C@H]([NH3+])C3)CC2)on1 ZINC000091545462 180186702 /nfs/dbraw/zinc/18/67/02/180186702.db2.gz KORPGIIYLFUEOT-OLZOCXBDSA-N 1 0 292.383 0.755 50 0 CCAARO [NH3+][C@H]1CN(C(=O)CCCn2cncn2)C[C@@H]1C1CC1 ZINC000091848268 180270957 /nfs/dbraw/zinc/27/09/57/180270957.db2.gz BRCXIBBXBFSEQK-NEPJUHHUSA-N 1 0 263.345 0.254 50 0 CCAARO Cn1cc(CCC(=O)N2C[C@H]([NH3+])[C@@H](C3CC3)C2)cn1 ZINC000092003418 180304908 /nfs/dbraw/zinc/30/49/08/180304908.db2.gz JUIIMLZQLAZPDH-OLZOCXBDSA-N 1 0 262.357 0.548 50 0 CCAARO CC[N@@H+]1CC[C@H](CNC(=O)N[C@H](C)c2nncn2C)C1 ZINC000106567604 186127290 /nfs/dbraw/zinc/12/72/90/186127290.db2.gz CBHSSNQDAAMVBS-GHMZBOCLSA-N 1 0 280.376 0.517 50 0 CCAARO Cc1cc(NC(=O)[C@@H](C)N2CCO[C@@H](C[NH+](C)C)C2)on1 ZINC000106787230 186135414 /nfs/dbraw/zinc/13/54/14/186135414.db2.gz ARJPTMIXUUAMHN-NEPJUHHUSA-N 1 0 296.371 0.572 50 0 CCAARO Cc1noc(CCCC(=O)N2C[C@@H](C)[NH2+][C@H](C)C2)n1 ZINC000154084823 350574596 /nfs/dbraw/zinc/57/45/96/350574596.db2.gz SYGDLQYFRFPTRP-NXEZZACHSA-N 1 0 266.345 0.910 50 0 CCAARO Cn1ccc(C[NH2+][C@H](CC(N)=O)C2CCOCC2)c1 ZINC000097037626 282711010 /nfs/dbraw/zinc/71/10/10/282711010.db2.gz LZZYVFBTZYTNHL-CYBMUJFWSA-N 1 0 265.357 0.785 50 0 CCAARO COCCn1nc2n(c1=O)CCC1(CC[NH2+]CC1)CC2 ZINC000169676446 350838536 /nfs/dbraw/zinc/83/85/36/350838536.db2.gz LJWPCNRMKAGKHE-UHFFFAOYSA-N 1 0 280.372 0.397 50 0 CCAARO COCCNC(=O)N1CCC([C@H]2CC[NH2+]C2)CC1 ZINC000169789056 350839620 /nfs/dbraw/zinc/83/96/20/350839620.db2.gz OPBWCEFVONLOJZ-LBPRGKRZSA-N 1 0 255.362 0.664 50 0 CCAARO C[C@](CO)([NH2+]CC1(CO)COC1)C1CCCCC1 ZINC000170660763 350851661 /nfs/dbraw/zinc/85/16/61/350851661.db2.gz IYBHCSBYQSDPDY-CYBMUJFWSA-N 1 0 257.374 0.916 50 0 CCAARO O=C([C@H]1C[NH2+]CCO1)N1CCO[C@H](c2ccccc2F)C1 ZINC000187648087 351550755 /nfs/dbraw/zinc/55/07/55/351550755.db2.gz ZQRJWHIPZCMIJO-KGLIPLIRSA-N 1 0 294.326 0.714 50 0 CCAARO Cc1nn(CC(=O)N2CC[NH2+][C@H](C)C2)c(C)c1Cl ZINC000188402469 351593177 /nfs/dbraw/zinc/59/31/77/351593177.db2.gz FJUVPLMJGCRVMU-MRVPVSSYSA-N 1 0 270.764 0.974 50 0 CCAARO CC[C@H](O)[C@H]1CCCC[N@@H+]1C[C@@H](O)CN1CCCC1=O ZINC000195530865 351918728 /nfs/dbraw/zinc/91/87/28/351918728.db2.gz XWWGBUFRGDHLSK-MCIONIFRSA-N 1 0 284.400 0.595 50 0 CCAARO Cn1cnn(-c2ccc(NC(=O)[C@@H]3CCC[NH2+]3)cc2)c1=O ZINC000195555042 351919275 /nfs/dbraw/zinc/91/92/75/351919275.db2.gz OVPXRWUXJUKJLT-LBPRGKRZSA-N 1 0 287.323 0.262 50 0 CCAARO CCc1nc(N)sc1C(=O)NC[C@@H]1COCC[N@H+](C)C1 ZINC000215840347 351938975 /nfs/dbraw/zinc/93/89/75/351938975.db2.gz MEUDFZSFLWTGGW-VIFPVBQESA-N 1 0 298.412 0.596 50 0 CCAARO Cn1ccnc1C1CCN(C(=O)[C@H]2CCC[NH2+]2)CC1 ZINC000216075055 351939407 /nfs/dbraw/zinc/93/94/07/351939407.db2.gz LOJGUKATLGNDLY-GFCCVEGCSA-N 1 0 262.357 0.878 50 0 CCAARO Cc1cc(N)n(CC(=O)NCCNc2cc[nH+]cc2C)n1 ZINC000219161848 351965645 /nfs/dbraw/zinc/96/56/45/351965645.db2.gz WMYGULIOYUZIAO-UHFFFAOYSA-N 1 0 288.355 0.705 50 0 CCAARO [NH3+]C[C@H]1CCCC[C@@H]1NS(=O)(=O)CCCF ZINC000225479002 352006225 /nfs/dbraw/zinc/00/62/25/352006225.db2.gz FVNUIRJBMXXEPM-ZJUUUORDSA-N 1 0 252.355 0.783 50 0 CCAARO [NH3+]C[C@@H]1CCCC[C@H]1NS(=O)(=O)CCCF ZINC000225479036 352006314 /nfs/dbraw/zinc/00/63/14/352006314.db2.gz FVNUIRJBMXXEPM-VHSXEESVSA-N 1 0 252.355 0.783 50 0 CCAARO CC(C)[C@H]1C(=O)NCCN1C(=O)c1ccc(C[NH3+])cc1 ZINC000236798036 352216036 /nfs/dbraw/zinc/21/60/36/352216036.db2.gz WZFLFTHHPWTRIN-ZDUSSCGKSA-N 1 0 275.352 0.742 50 0 CCAARO C[C@@]1(C(=O)N2CCC[C@@H](CC(N)=O)C2)CC[NH2+]C1 ZINC000237483790 352267753 /nfs/dbraw/zinc/26/77/53/352267753.db2.gz IVOHTUDAOQEKLP-GXFFZTMASA-N 1 0 253.346 0.100 50 0 CCAARO Cc1ccccc1[C@@H](CC(=O)N1CC[NH2+]CC1)NC(N)=O ZINC000237577458 352271691 /nfs/dbraw/zinc/27/16/91/352271691.db2.gz ZNBFNLBHKIPSIR-CYBMUJFWSA-N 1 0 290.367 0.526 50 0 CCAARO Cc1nc(C)c(S(=O)(=O)N2CCC[C@@H]2C[NH3+])s1 ZINC000237609920 352275314 /nfs/dbraw/zinc/27/53/14/352275314.db2.gz ATUNHNGSKXPCAM-SECBINFHSA-N 1 0 275.399 0.872 50 0 CCAARO CC(=O)N1CSC[C@@H]1C(=O)N(C)C1CC[NH2+]CC1 ZINC000237091143 352243479 /nfs/dbraw/zinc/24/34/79/352243479.db2.gz OLFQARPCFICVRT-LLVKDONJSA-N 1 0 271.386 0.118 50 0 CCAARO Cc1nc2cc(=O)[nH]n2c(C)c1CNC(=O)[C@@H]1CCC[NH2+]1 ZINC000237743562 352281887 /nfs/dbraw/zinc/28/18/87/352281887.db2.gz HWASEPYRSNEIOO-NSHDSACASA-N 1 0 289.339 0.008 50 0 CCAARO Cn1cc(S(=O)(=O)N2CCC[C@@H]2C[NH3+])nc1Cl ZINC000237801583 352283743 /nfs/dbraw/zinc/28/37/43/352283743.db2.gz XHXQSBNWUIUBDK-SSDOTTSWSA-N 1 0 278.765 0.185 50 0 CCAARO Cc1ccc(-n2cc(C(=O)N3CC[C@@H]([NH3+])C3)nn2)cc1 ZINC000237829472 352284796 /nfs/dbraw/zinc/28/47/96/352284796.db2.gz LMFKNLLLBMOJBB-LLVKDONJSA-N 1 0 271.324 0.749 50 0 CCAARO O=C([C@@H]1CCCC[NH2+]1)N1CCC[C@H](Cn2cncn2)C1 ZINC000237936377 352290430 /nfs/dbraw/zinc/29/04/30/352290430.db2.gz RLFVGPJECIYLFE-STQMWFEESA-N 1 0 277.372 0.659 50 0 CCAARO O=C(CC1CC[NH2+]CC1)N1CCO[C@@H]([C@H]2CCCO2)C1 ZINC000238131208 352299502 /nfs/dbraw/zinc/29/95/02/352299502.db2.gz SKBXTGQZYYEIRL-ZIAGYGMSSA-N 1 0 282.384 0.783 50 0 CCAARO c1ncn(CCN2CC[NH2+][C@@H](c3ccccc3)C2)n1 ZINC000240825083 352304494 /nfs/dbraw/zinc/30/44/94/352304494.db2.gz QMPIZFAZCRZHJL-CQSZACIVSA-N 1 0 257.341 0.925 50 0 CCAARO CC[N@@H+]1CC[C@@H]2[C@@H](C1)OCCN2C(=O)Cc1cnn(C)c1 ZINC000241776855 352305840 /nfs/dbraw/zinc/30/58/40/352305840.db2.gz RTEDGJLAQBZRMY-ZIAGYGMSSA-N 1 0 292.383 0.284 50 0 CCAARO CN(Cc1ccoc1)C(=O)CN1CC[C@@H]([NH+](C)C)C1 ZINC000244719219 352311564 /nfs/dbraw/zinc/31/15/64/352311564.db2.gz LYVMCLZCFJCUMN-CYBMUJFWSA-N 1 0 265.357 0.874 50 0 CCAARO CN(CCc1cn[nH]c1)Cc1nnc([C@H]2C[C@H]([NH3+])C2)n1C ZINC000244741998 352312133 /nfs/dbraw/zinc/31/21/33/352312133.db2.gz OAHORXOLEBUTRD-HAQNSBGRSA-N 1 0 289.387 0.417 50 0 CCAARO CSCc1noc(CN2CCN([C@@H]3CC[NH2+]C3)CC2)n1 ZINC000244788106 352312738 /nfs/dbraw/zinc/31/27/38/352312738.db2.gz QJLSJKUARMTQRA-LLVKDONJSA-N 1 0 297.428 0.412 50 0 CCAARO C[C@@H]1CN(C[C@@H](O)C[N@@H+]2CCCO[C@@H](C)C2)CCCO1 ZINC000248717320 352456103 /nfs/dbraw/zinc/45/61/03/352456103.db2.gz CBLVTADOECZGGK-QDMKHBRRSA-N 1 0 286.416 0.569 50 0 CCAARO O=C([C@H]1CCCCC[NH2+]CCC(=O)N1)N1CCCC1 ZINC000257180993 352549032 /nfs/dbraw/zinc/54/90/32/352549032.db2.gz MHIDMOBYYBSKAK-GFCCVEGCSA-N 1 0 267.373 0.647 50 0 CCAARO COc1ccc(Cl)cc1CNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000277595510 353253025 /nfs/dbraw/zinc/25/30/25/353253025.db2.gz PLLGPBDEPNIAKL-WDEREUQCSA-N 1 0 284.743 0.688 50 0 CCAARO O=C(NCCc1ccccc1Cl)[C@H]1C[C@H](O)C[NH2+]1 ZINC000277679825 353258081 /nfs/dbraw/zinc/25/80/81/353258081.db2.gz VAEKOGWOLVSKKI-CMPLNLGQSA-N 1 0 268.744 0.722 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@H]2C)C1 ZINC000299747997 354044347 /nfs/dbraw/zinc/04/43/47/354044347.db2.gz FSWOVPFNAKOOHD-CHWFTXMASA-N 1 0 285.413 0.192 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)N[C@@H]1CC(=O)N([C@@H]2C[C@@H]2C)C1 ZINC000299748000 354045791 /nfs/dbraw/zinc/04/57/91/354045791.db2.gz FSWOVPFNAKOOHD-ZRUFSTJUSA-N 1 0 285.413 0.192 50 0 CCAARO COc1ccc(Cl)cc1CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299751092 354046682 /nfs/dbraw/zinc/04/66/82/354046682.db2.gz PLLGPBDEPNIAKL-MNOVXSKESA-N 1 0 284.743 0.688 50 0 CCAARO COc1cccc(O[C@H](C)CNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)c1 ZINC000299751191 354046764 /nfs/dbraw/zinc/04/67/64/354046764.db2.gz PVFBZBOGHWEJIF-SUNKGSAMSA-N 1 0 294.351 0.302 50 0 CCAARO COC[C@@H]1CN(C(=O)[C@H]([NH3+])c2ccccc2)CCO1 ZINC000299753637 354047754 /nfs/dbraw/zinc/04/77/54/354047754.db2.gz YVWYRRYUWIEELR-QWHCGFSZSA-N 1 0 264.325 0.560 50 0 CCAARO O=C(C[C@H]1C[NH2+]CCO1)NCCc1cn2ccccc2n1 ZINC000299771551 354049182 /nfs/dbraw/zinc/04/91/82/354049182.db2.gz QQBMZCAXZWXBSH-ZDUSSCGKSA-N 1 0 288.351 0.372 50 0 CCAARO Cc1cc(=O)cc(C(=O)NCCC[N@@H+]2CCC[C@H](O)C2)o1 ZINC000299796305 354053594 /nfs/dbraw/zinc/05/35/94/354053594.db2.gz PMFAVWGUABYIEE-LBPRGKRZSA-N 1 0 294.351 0.525 50 0 CCAARO Cc1cc(=O)cc(C(=O)NCC[N@@H+]2CCC[C@H](CO)C2)o1 ZINC000299797884 354054618 /nfs/dbraw/zinc/05/46/18/354054618.db2.gz CUZCPQBRVAWBAF-LBPRGKRZSA-N 1 0 294.351 0.382 50 0 CCAARO CN(CC[NH+]1CCCC1)S(=O)(=O)c1cn(C)cn1 ZINC000330554019 354409773 /nfs/dbraw/zinc/40/97/73/354409773.db2.gz YPARXPQRFQIYNW-UHFFFAOYSA-N 1 0 272.374 0.136 50 0 CCAARO C[C@]1(C(=O)N[C@H](CO)C[NH+]2CCCCC2)CCCOC1 ZINC000334119399 354856088 /nfs/dbraw/zinc/85/60/88/354856088.db2.gz JZNLPKIJIKOGSK-ZFWWWQNUSA-N 1 0 284.400 0.766 50 0 CCAARO C[N@@H+]1CC[C@H](NC(=O)CC(N)=O)[C@@H]1c1ccccc1 ZINC000270618347 283121019 /nfs/dbraw/zinc/12/10/19/283121019.db2.gz GSKKMWGKERMKIR-FZMZJTMJSA-N 1 0 261.325 0.423 50 0 CCAARO CO[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)CN1CCC[N@H+](C)CC1 ZINC000584887704 359228031 /nfs/dbraw/zinc/22/80/31/359228031.db2.gz YFZSANHZIXHPOL-FICVDOATSA-N 1 0 295.427 0.792 50 0 CCAARO C[N@@H+]1CCC[C@H]1CCn1cnc2nccnc2c1=O ZINC000584892349 359232956 /nfs/dbraw/zinc/23/29/56/359232956.db2.gz KNGITKRNOVQUMO-JTQLQIEISA-N 1 0 259.313 0.671 50 0 CCAARO CC(C)[C@@H](O)C(=O)NCC1([NH+](C)C)CCN(C)CC1 ZINC000584896502 359237350 /nfs/dbraw/zinc/23/73/50/359237350.db2.gz KSDDBRWQCVPYIK-GFCCVEGCSA-N 1 0 271.405 0.146 50 0 CCAARO COCC[N@@H+]1CC[C@H](C(=O)N2CCc3nocc3C2)C1 ZINC000584897527 359238063 /nfs/dbraw/zinc/23/80/63/359238063.db2.gz XYPABVPQPZGGAG-NSHDSACASA-N 1 0 279.340 0.528 50 0 CCAARO CSCC(=O)N1CC[N@H+](CC(C)C)[C@@H](CCO)C1 ZINC000584902184 359242848 /nfs/dbraw/zinc/24/28/48/359242848.db2.gz ATCDFXZGUCEZFX-LBPRGKRZSA-N 1 0 274.430 0.901 50 0 CCAARO COc1ccccc1[C@H](O)CNC(=O)[C@H]1CCC[NH2+]1 ZINC000178029361 189086848 /nfs/dbraw/zinc/08/68/48/189086848.db2.gz VYNHJQBRESJJGZ-VXGBXAGGSA-N 1 0 264.325 0.597 50 0 CCAARO O=C(c1ccccc1Cn1cncn1)N1CCC[NH2+]CC1 ZINC000178363025 189110700 /nfs/dbraw/zinc/11/07/00/189110700.db2.gz FFLAAJGMWIZROH-UHFFFAOYSA-N 1 0 285.351 0.762 50 0 CCAARO [NH3+]CC[C@@H]1CN(C(=O)Nc2ccc3n[nH]nc3c2)CCO1 ZINC000299761434 200862482 /nfs/dbraw/zinc/86/24/82/200862482.db2.gz RJPICCRHFNFSGJ-SNVBAGLBSA-N 1 0 290.327 0.539 50 0 CCAARO C[C@@H]1C[C@H]1N1C[C@@H](NC(=O)C2CC[NH2+]CC2)CC1=O ZINC000299752516 200857691 /nfs/dbraw/zinc/85/76/91/200857691.db2.gz UKCMDINYZOIUCS-ADEWGFFLSA-N 1 0 265.357 0.112 50 0 CCAARO Cc1ccnc(NC(=O)NC[C@H]2C[NH2+]CCCO2)c1 ZINC000333186509 205102299 /nfs/dbraw/zinc/10/22/99/205102299.db2.gz TTWKVKXFJFBRCB-LLVKDONJSA-N 1 0 264.329 0.890 50 0 CCAARO CCc1nc(CCNC(=O)[C@@H]([NH3+])Cc2ccccc2)no1 ZINC000243893761 189906823 /nfs/dbraw/zinc/90/68/23/189906823.db2.gz ATYXXPBNOLWAHW-LBPRGKRZSA-N 1 0 288.351 0.861 50 0 CCAARO C[C@H](NC(=O)CSCC[NH+]1CCCC1)c1nncn1C ZINC000244734381 189911113 /nfs/dbraw/zinc/91/11/13/189911113.db2.gz NEJBLEOMCDOJPN-NSHDSACASA-N 1 0 297.428 0.821 50 0 CCAARO CCN(CC)S(=O)(=O)N1CCC2(C1)CC[NH+](C)CC2 ZINC000065371642 284743247 /nfs/dbraw/zinc/74/32/47/284743247.db2.gz PCEYFAVSLFJLKI-UHFFFAOYSA-N 1 0 289.445 0.991 50 0 CCAARO Cc1c(CCO)sc[n+]1Cc1cnc(C)nc1N ZINC000000049153 169517407 /nfs/dbraw/zinc/51/74/07/169517407.db2.gz JZRWCGZRTZMZEH-UHFFFAOYSA-N 1 0 265.362 0.608 50 0 endogenous,fda CCAARO COCCS(=O)(=O)N[C@H]1C[N@@H+](C(C)C)C[C@H]1C ZINC000084714562 285123797 /nfs/dbraw/zinc/12/37/97/285123797.db2.gz OIIJCDALQUOXND-MNOVXSKESA-N 1 0 264.391 0.281 50 0 CCAARO CCOCCC(=O)NC[C@H](O)C[NH+]1CCC(C)CC1 ZINC000096407868 256768493 /nfs/dbraw/zinc/76/84/93/256768493.db2.gz APVQWSKUSAQGBJ-ZDUSSCGKSA-N 1 0 272.389 0.622 50 0 CCAARO Cn1nnnc1SCC[NH2+]Cc1ccncc1 ZINC000002181794 388755536 /nfs/dbraw/zinc/75/55/36/388755536.db2.gz HRUOSIRSXXCCBE-UHFFFAOYSA-N 1 0 250.331 0.487 50 0 CCAARO COC(=O)[C@@H](CN1CC[NH+](C)CC1)[C@H](O)c1ccncc1 ZINC000022924176 388798488 /nfs/dbraw/zinc/79/84/88/388798488.db2.gz PMPOLYPXINZKOK-UONOGXRCSA-N 1 0 293.367 0.152 50 0 CCAARO COC[C@H]1CCCN1Cc1cn(CC2CC[NH2+]CC2)nn1 ZINC000023192250 388800801 /nfs/dbraw/zinc/80/08/01/388800801.db2.gz MSYWGAZYHBQZTE-OAHLLOKOSA-N 1 0 293.415 0.889 50 0 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389201596 /nfs/dbraw/zinc/20/15/96/389201596.db2.gz UVQIHSMTKFESBE-MBNYWOFBSA-N 1 0 283.368 0.739 50 0 CCAARO CC(C)[N@@H+]1CC[C@H](NC(=O)NC[C@H]2CCCO2)C1 ZINC000252505365 389264575 /nfs/dbraw/zinc/26/45/75/389264575.db2.gz LTSGIXRJTRXFNV-NWDGAFQWSA-N 1 0 255.362 0.947 50 0 CCAARO Cc1oc2nc[nH]c(=O)c2c1C(=O)N1C[C@H](C)[NH2+][C@@H](C)C1 ZINC000153480852 389301580 /nfs/dbraw/zinc/30/15/80/389301580.db2.gz UFICIDLRDQLJCQ-YUMQZZPRSA-N 1 0 290.323 0.647 50 0 CCAARO CC[C@H]([NH3+])C(=O)N1C[C@@H](C)N(CCOC)[C@@H](C)C1 ZINC000408513896 389371703 /nfs/dbraw/zinc/37/17/03/389371703.db2.gz OOQNCYUPRVYFLY-TUAOUCFPSA-N 1 0 257.378 0.291 50 0 CCAARO CC[N@H+](C)C(C)(C)CNC(=O)c1nnc2nc(C)ccn21 ZINC000426383151 389664749 /nfs/dbraw/zinc/66/47/49/389664749.db2.gz SECVNZNDDCLCDB-UHFFFAOYSA-N 1 0 290.371 0.893 50 0 CCAARO O=C(NCC1CCCCC1)NC[C@]1(O)CCC[NH2+]C1 ZINC000426399016 389665276 /nfs/dbraw/zinc/66/52/76/389665276.db2.gz KQBKRWGWCZRKQT-AWEZNQCLSA-N 1 0 269.389 0.980 50 0 CCAARO O=C(NCCc1ccccc1)N[C@H]1C[NH2+]CC[C@H]1O ZINC000426428780 389666242 /nfs/dbraw/zinc/66/62/42/389666242.db2.gz MOQUBSHVJGSNJF-QWHCGFSZSA-N 1 0 263.341 0.251 50 0 CCAARO COc1ncc(C(=O)NCC[N@@H+]2CCCC[C@H]2CO)cn1 ZINC000426489736 389669411 /nfs/dbraw/zinc/66/94/11/389669411.db2.gz YECKVHSIDQCTQH-LBPRGKRZSA-N 1 0 294.355 0.062 50 0 CCAARO NC(=O)C1(NC(=O)c2cccc(OCC[NH3+])c2)CCCC1 ZINC000426506564 389670102 /nfs/dbraw/zinc/67/01/02/389670102.db2.gz GQVZCCKNNWMETO-UHFFFAOYSA-N 1 0 291.351 0.552 50 0 CCAARO Cn1nccc1CSc1nnc(CC[NH3+])n1C ZINC000426509313 389670231 /nfs/dbraw/zinc/67/02/31/389670231.db2.gz GMVZJKFYXTWBKW-UHFFFAOYSA-N 1 0 252.347 0.342 50 0 CCAARO C[NH+](C)Cc1cccc(CNC(=O)N2CC(O)C2)c1 ZINC000426504033 389670234 /nfs/dbraw/zinc/67/02/34/389670234.db2.gz PPCFWHLAHBBGGP-UHFFFAOYSA-N 1 0 263.341 0.634 50 0 CCAARO CCCn1nccc1S(=O)(=O)N1CCC[NH2+]CC1 ZINC000426566860 389673548 /nfs/dbraw/zinc/67/35/48/389673548.db2.gz IAOQBVALKDHXHA-UHFFFAOYSA-N 1 0 272.374 0.277 50 0 CCAARO Cn1c(C(=O)N[C@@H]2C[NH2+]C[C@H]2O)cc2c1cccc2Cl ZINC000426677737 389676332 /nfs/dbraw/zinc/67/63/32/389676332.db2.gz ARYKJYLJGHNVJL-ZWNOBZJWSA-N 1 0 293.754 0.894 50 0 CCAARO C[N@@H+]1CCCC[C@H]1CC(=O)NCCc1cn[nH]n1 ZINC000426667702 389676352 /nfs/dbraw/zinc/67/63/52/389676352.db2.gz XYDNYWAFRRXBBE-NSHDSACASA-N 1 0 251.334 0.338 50 0 CCAARO CC[C@@H](Sc1nnc(C[NH2+]C)n1C)C(=O)N(C)C ZINC000426699889 389676808 /nfs/dbraw/zinc/67/68/08/389676808.db2.gz HRNMFLWDHYLKAN-MRVPVSSYSA-N 1 0 271.390 0.493 50 0 CCAARO Cc1nnc(N2CC[C@H]3[NH2+]CCC[C@]3(CO)C2)o1 ZINC000095368787 184956117 /nfs/dbraw/zinc/95/61/17/184956117.db2.gz YVTRTEAFINIKKS-ZYHUDNBSSA-N 1 0 252.318 0.319 50 0 CCAARO CC(C)[NH+]1CCC(C(=O)NCc2nc(N)n[nH]2)CC1 ZINC000095386823 184962117 /nfs/dbraw/zinc/96/21/17/184962117.db2.gz SQGGVZOGUWXLLJ-UHFFFAOYSA-N 1 0 266.349 0.124 50 0 CCAARO COC(=O)[C@H](O)C1CCN(CC[NH+]2CCCCC2)CC1 ZINC000095432445 184982936 /nfs/dbraw/zinc/98/29/36/184982936.db2.gz YWVHCHXLRQHGAQ-CQSZACIVSA-N 1 0 284.400 0.718 50 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O=C1NC(=O)[C@@](Cc2ccccc2F)(C2CC[NH2+]CC2)N1 ZINC000067790371 175791758 /nfs/dbraw/zinc/79/17/58/175791758.db2.gz CIWZEYTXDWJMMU-OAHLLOKOSA-N 1 0 291.326 0.946 50 0 CCAARO CCNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CCC(F)(F)F ZINC000067975739 175805595 /nfs/dbraw/zinc/80/55/95/175805595.db2.gz ZGKSRRZDCQDTSH-YUMQZZPRSA-N 1 0 281.278 0.393 50 0 CCAARO C[NH2+]C[C@H]1CCN(S(=O)(=O)c2ccccc2OC)C1 ZINC000071144949 176041320 /nfs/dbraw/zinc/04/13/20/176041320.db2.gz SNPWULNJZMYTIP-LLVKDONJSA-N 1 0 284.381 0.925 50 0 CCAARO C[NH2+]C[C@@H]1CCN(S(=O)(=O)c2ccc(OC)cc2)C1 ZINC000071144393 176041373 /nfs/dbraw/zinc/04/13/73/176041373.db2.gz ISDOKISFOVSHOQ-NSHDSACASA-N 1 0 284.381 0.925 50 0 CCAARO C[C@@H](NC(=O)c1cn(C2CC[NH2+]CC2)nn1)[C@@H]1CCCO1 ZINC000071215412 176086899 /nfs/dbraw/zinc/08/68/99/176086899.db2.gz JIIODNTUWJZWJO-MFKMUULPSA-N 1 0 293.371 0.500 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@@H]2C[NH2+]CC[C@@H]2C)cn1C ZINC000071413194 176158713 /nfs/dbraw/zinc/15/87/13/176158713.db2.gz JPDXVZQWTOIAIS-WCBMZHEXSA-N 1 0 272.374 0.005 50 0 CCAARO Cc1nn(C)c(Cl)c1S(=O)(=O)N[C@@H]1CC[C@@H]([NH3+])C1 ZINC000071576211 176203854 /nfs/dbraw/zinc/20/38/54/176203854.db2.gz RMLDZQWCEVPYDU-HTQZYQBOSA-N 1 0 292.792 0.540 50 0 CCAARO C[NH2+]CC(=O)N[C@H]1CC(=O)N(c2ccccc2OC)C1 ZINC000071681376 176245369 /nfs/dbraw/zinc/24/53/69/176245369.db2.gz MDLYLXXBYONUHY-JTQLQIEISA-N 1 0 277.324 0.136 50 0 CCAARO CCN(C[C@H]1CC[N@H+](C)C1)C(=O)C1(C(=O)OC)CC1 ZINC000071712141 176249113 /nfs/dbraw/zinc/24/91/13/176249113.db2.gz ZFKWIQRYLOOFNM-NSHDSACASA-N 1 0 268.357 0.740 50 0 CCAARO CC[C@H]1CN(C(=O)C[NH3+])CCC(=O)N1Cc1ccccc1 ZINC000071751334 176260060 /nfs/dbraw/zinc/26/00/60/176260060.db2.gz PTCXGFHUHLFUIB-AWEZNQCLSA-N 1 0 289.379 0.985 50 0 CCAARO COCc1nnc(C(=O)N(C)C[C@H]2CCCC[N@@H+]2C)o1 ZINC000071760105 176261426 /nfs/dbraw/zinc/26/14/26/176261426.db2.gz GBXYNOIWVLHEHN-SNVBAGLBSA-N 1 0 282.344 0.772 50 0 CCAARO CC(C)OCCC(=O)N1CC[NH+](CC(C)(C)O)CC1 ZINC000071881833 176288565 /nfs/dbraw/zinc/28/85/65/176288565.db2.gz YMEVGVUDGYAGHI-UHFFFAOYSA-N 1 0 272.389 0.717 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCCN(C(=O)c2ccc(CO)o2)C1 ZINC000072121909 176320061 /nfs/dbraw/zinc/32/00/61/176320061.db2.gz OKGZBAPKXXYYED-AWEZNQCLSA-N 1 0 282.340 0.301 50 0 CCAARO OC[C@@]1(O)CCC[N@H+](Cc2cccc3nonc32)CC1 ZINC000072167121 176331841 /nfs/dbraw/zinc/33/18/41/176331841.db2.gz CBKCNDQYIWCZGS-CQSZACIVSA-N 1 0 277.324 0.932 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+][C@H](C)C(=O)NC[C@@H]1CCCO1 ZINC000072267743 176352583 /nfs/dbraw/zinc/35/25/83/176352583.db2.gz DGOIHVVPGDBIPA-UPJWGTAASA-N 1 0 280.372 0.545 50 0 CCAARO Cc1cc(NC[C@@H](O)C[NH+]2CCCC2)n2nccc2n1 ZINC000072436703 176403040 /nfs/dbraw/zinc/40/30/40/176403040.db2.gz AVPFBHNSNJKJNJ-GFCCVEGCSA-N 1 0 275.356 0.906 50 0 CCAARO CC[C@H]1CN(C(=O)c2cc(=O)[nH]c(=O)[nH]2)CC[N@@H+]1C(C)C ZINC000077298266 177250236 /nfs/dbraw/zinc/25/02/36/177250236.db2.gz BLLCRAUTMRWAQN-JTQLQIEISA-N 1 0 294.355 0.420 50 0 CCAARO O=C1NC2(CC[NH2+]CC2)C(=O)N1Cc1cncs1 ZINC000077321619 177252636 /nfs/dbraw/zinc/25/26/36/177252636.db2.gz YHBZYSGJYNOTRH-UHFFFAOYSA-N 1 0 266.326 0.317 50 0 CCAARO Cc1nc(CN2C(=O)NC3(CC[NH2+]CC3)C2=O)co1 ZINC000077388041 177262046 /nfs/dbraw/zinc/26/20/46/177262046.db2.gz MVBGOHAXZUBWBP-UHFFFAOYSA-N 1 0 264.285 0.157 50 0 CCAARO C[C@@]1(C(=O)N2CCN(Cc3cccnc3)CC2)CCC[NH2+]1 ZINC000079517828 177513134 /nfs/dbraw/zinc/51/31/34/177513134.db2.gz JRNMJTIKOKIPKM-INIZCTEOSA-N 1 0 288.395 0.868 50 0 CCAARO Cc1ccc(NC(=O)[C@]23C[NH2+]C[C@H]2COCC3)c(=O)[nH]1 ZINC000685943222 545870366 /nfs/dbraw/zinc/87/03/66/545870366.db2.gz XUZNHXRBBUEWLC-IINYFYTJSA-N 1 0 277.324 0.660 50 0 CCAARO c1nc(O[C@H]2CC[NH2+]C2)cc(N2CCOCC2)n1 ZINC000065269579 544447441 /nfs/dbraw/zinc/44/74/41/544447441.db2.gz FXYZTABGRBIIHK-JTQLQIEISA-N 1 0 250.302 0.054 50 0 CCAARO O=C1CNC(=O)N1CC[NH2+]Cc1ccccc1-n1cccn1 ZINC000084661851 544491973 /nfs/dbraw/zinc/49/19/73/544491973.db2.gz JMCINESKGLIPMF-UHFFFAOYSA-N 1 0 299.334 0.514 50 0 CCAARO [NH3+][C@H]1CCC[C@@H]1C(=O)N1CCN(Cc2ccccn2)CC1 ZINC000085367482 544492719 /nfs/dbraw/zinc/49/27/19/544492719.db2.gz GAZWGONFGNGZMF-GJZGRUSLSA-N 1 0 288.395 0.853 50 0 CCAARO CN(C)C(=O)[C@@H]1CCCN1c1ncnc2c1CN(C)CC2 ZINC000222191665 544819634 /nfs/dbraw/zinc/81/96/34/544819634.db2.gz NNOJVZWJPYLUCK-ZDUSSCGKSA-N 1 0 289.383 0.522 50 0 CCAARO C[N@H+](CC(=O)N[C@@H]1CCOC[C@H]1O)C1CCCC1 ZINC000222698023 544823377 /nfs/dbraw/zinc/82/33/77/544823377.db2.gz WUPGGLHQVNBWHI-VXGBXAGGSA-N 1 0 256.346 0.127 50 0 CCAARO Cc1cnn([C@H](C)[C@H](C)[NH2+]CCS(C)(=O)=O)c1 ZINC000069459695 279034649 /nfs/dbraw/zinc/03/46/49/279034649.db2.gz AABKMGOFRWUXIY-WDEREUQCSA-N 1 0 259.375 0.775 50 0 CCAARO COC(=O)c1cnc(N2CC[C@@H]3CC[N@H+](C)C[C@H]32)nc1 ZINC000408028946 274008302 /nfs/dbraw/zinc/00/83/02/274008302.db2.gz VJGYULXRJZTMKO-CMPLNLGQSA-N 1 0 276.340 0.794 50 0 CCAARO CC(C)c1nn(C)c(N(C)C)c1C[NH2+]CCn1cncn1 ZINC000058416354 275771651 /nfs/dbraw/zinc/77/16/51/275771651.db2.gz JJNZUVIOGDXSHM-UHFFFAOYSA-N 1 0 291.403 0.991 50 0 CCAARO CC(C)(C)OC(=O)N1CCN(C(=O)N2CC[NH2+]CC2)CC1 ZINC000143900737 278398170 /nfs/dbraw/zinc/39/81/70/278398170.db2.gz RERBITYCANEVPA-UHFFFAOYSA-N 1 0 298.387 0.564 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2Cc3ccccc3C[NH2+]2)CCO1 ZINC000019489072 278679098 /nfs/dbraw/zinc/67/90/98/278679098.db2.gz OWSVJMZTWRAOHL-BXUZGUMPSA-N 1 0 260.337 0.948 50 0 CCAARO O=C([C@@H]1CCC[NH2+]1)N1CCO[C@H]([C@H]2CCCO2)C1 ZINC000237942294 280085044 /nfs/dbraw/zinc/08/50/44/280085044.db2.gz WEWQJSYRMCYPEE-TUAOUCFPSA-N 1 0 254.330 0.145 50 0 CCAARO CC1(C)CN(C(=O)[C@@H]2CCCCC(=O)N2)CC[NH2+]1 ZINC000194258792 281191704 /nfs/dbraw/zinc/19/17/04/281191704.db2.gz CWQKQENNZVZIHE-JTQLQIEISA-N 1 0 253.346 0.256 50 0 CCAARO C[NH+](C)CC(C)(C)NC(=O)[C@@H]1CCCCC(=O)N1 ZINC000408520598 289079763 /nfs/dbraw/zinc/07/97/63/289079763.db2.gz NMTFTLXRLYINOO-JTQLQIEISA-N 1 0 255.362 0.502 50 0 CCAARO [NH3+][C@@H]1CC[C@@H]1NS(=O)(=O)c1ccc(-n2cccn2)cc1 ZINC000072125613 295319869 /nfs/dbraw/zinc/31/98/69/295319869.db2.gz ONFJKDWHEMIQND-OLZOCXBDSA-N 1 0 292.364 0.640 50 0 CCAARO [NH3+][C@@H]1CCC[C@@H](C(=O)N2CCC[C@@H]2CN2CCOCC2)C1 ZINC000237858128 303456462 /nfs/dbraw/zinc/45/64/62/303456462.db2.gz XKEYODNAERMRHV-RBSFLKMASA-N 1 0 295.427 0.827 50 0 CCAARO Cc1nc(CCNC(=O)[C@H]2C=CC[NH2+]2)nc2c1CCC2 ZINC000534590016 328317557 /nfs/dbraw/zinc/31/75/57/328317557.db2.gz XMHGMMFPGJIQTC-CYBMUJFWSA-N 1 0 272.352 0.460 50 0 CCAARO C[C@H](CCNC(=O)CCc1cn[nH]c1)[NH+]1CCN(C)CC1 ZINC000534592221 328318664 /nfs/dbraw/zinc/31/86/64/328318664.db2.gz LXKNNBXDHDYKRC-CYBMUJFWSA-N 1 0 293.415 0.485 50 0 CCAARO Cc1cc(C)n(CC(=O)N[C@H]2COC[C@@H]2[NH+]2CCCC2)n1 ZINC000534631892 328331698 /nfs/dbraw/zinc/33/16/98/328331698.db2.gz OFDCZCVSEUHHPN-KBPBESRZSA-N 1 0 292.383 0.479 50 0 CCAARO CC(C)[C@H](CNc1cncc(C(N)=O)n1)[NH+](C)C ZINC000534633520 328332497 /nfs/dbraw/zinc/33/24/97/328332497.db2.gz GTNOIZWYMRTWPP-JTQLQIEISA-N 1 0 251.334 0.574 50 0 CCAARO Cn1nc2cccc(S(=O)(=O)N3CCC[C@H]([NH3+])C3)c2n1 ZINC000534640057 328335613 /nfs/dbraw/zinc/33/56/13/328335613.db2.gz VPAZXYGTUHJXKC-VIFPVBQESA-N 1 0 295.368 0.080 50 0 CCAARO C[NH+](C)CCN1CC(=O)Nc2cc(F)ccc2C1=O ZINC000534648502 328343568 /nfs/dbraw/zinc/34/35/68/328343568.db2.gz IPSKXQINDHKDGF-UHFFFAOYSA-N 1 0 265.288 0.782 50 0 CCAARO C[C@@H](C[NH+]1CCCCC1)C(=O)NCCn1ccnn1 ZINC000534655982 328339798 /nfs/dbraw/zinc/33/97/98/328339798.db2.gz OOKJFZWOUJRDCK-LBPRGKRZSA-N 1 0 265.361 0.516 50 0 CCAARO CS(=O)(=O)Cc1ccc(N2CCC[NH2+]CC2)nc1 ZINC000534649333 328343917 /nfs/dbraw/zinc/34/39/17/328343917.db2.gz SHPYYHDRLIBLTE-UHFFFAOYSA-N 1 0 269.370 0.426 50 0 CCAARO O=C(NCc1ccc2c(c1)OCCCO2)[C@@H]1C=CC[NH2+]1 ZINC000534664716 328344586 /nfs/dbraw/zinc/34/45/86/328344586.db2.gz WROVNOZXTDQMRL-LBPRGKRZSA-N 1 0 274.320 0.992 50 0 CCAARO O=C(NCCN1CCCOC1=O)[C@@H]1CC12CC[NH2+]CC2 ZINC000534667643 328345862 /nfs/dbraw/zinc/34/58/62/328345862.db2.gz AQQCXYRKMTYEBG-NSHDSACASA-N 1 0 281.356 0.335 50 0 CCAARO Cn1ccnc1C(=O)N[C@H]1COC[C@@H]1[NH+]1CCCCC1 ZINC000534676248 328351761 /nfs/dbraw/zinc/35/17/61/328351761.db2.gz INVWJILARRHNKY-RYUDHWBXSA-N 1 0 278.356 0.403 50 0 CCAARO O[C@@]1(C[NH+]2CCCCC2)CCN(Cc2ncc[nH]2)C1 ZINC000077419666 327132191 /nfs/dbraw/zinc/13/21/91/327132191.db2.gz LNVBFAZODKSKKB-CQSZACIVSA-N 1 0 264.373 0.832 50 0 CCAARO CS(=O)(=O)Cc1noc(C[C@@H]([NH3+])c2ccccc2)n1 ZINC000052788413 328753554 /nfs/dbraw/zinc/75/35/54/328753554.db2.gz NYJADZYSJNPYSF-SNVBAGLBSA-N 1 0 281.337 0.857 50 0 CCAARO CCC[C@@H]1CN(C(=O)[C@H](C)[NH3+])CCN1CCOC ZINC000195554968 336056299 /nfs/dbraw/zinc/05/62/99/336056299.db2.gz CCLRZWXFQFMPBR-NWDGAFQWSA-N 1 0 257.378 0.293 50 0 CCAARO C[C@@]1([NH2+]C[C@@H](O)COc2ccccc2)CCS(=O)(=O)C1 ZINC000002631326 534274801 /nfs/dbraw/zinc/27/48/01/534274801.db2.gz KSPDWLBSBVGPRG-TZMCWYRMSA-N 1 0 299.392 0.593 50 0 CCAARO CC(C)c1nc(NCCC[NH+]2CCC(C(N)=O)CC2)no1 ZINC000584887050 545102490 /nfs/dbraw/zinc/10/24/90/545102490.db2.gz XALOFVJYOYMBBB-UHFFFAOYSA-N 1 0 295.387 1.192 50 0 CCAARO CC[N@@H+]1CC[C@@H](N(C)C(=O)c2cc(OC)no2)C1 ZINC000096502625 527751617 /nfs/dbraw/zinc/75/16/17/527751617.db2.gz YUCPZBPRUOMYLL-SECBINFHSA-N 1 0 253.302 0.849 50 0 CCAARO CCC[NH+]1CCN(c2cc(NC[C@@H](C)O)ncn2)CC1 ZINC000298455450 528248235 /nfs/dbraw/zinc/24/82/35/528248235.db2.gz YJVFHPBZZQQQOV-GFCCVEGCSA-N 1 0 279.388 0.801 50 0 CCAARO CC(C)[N@@H+]1CC[C@H](CN(C)S(=O)(=O)c2cn[nH]c2)C1 ZINC000670459197 545236438 /nfs/dbraw/zinc/23/64/38/545236438.db2.gz TUZGNIAPQKLFQS-LLVKDONJSA-N 1 0 286.401 0.761 50 0 CCAARO CC(=O)N1CC[N@@H+](C2CSCCSC2)C[C@@H](O)C1 ZINC000670455235 545236465 /nfs/dbraw/zinc/23/64/65/545236465.db2.gz QDFLEYWZFYWZRP-LBPRGKRZSA-N 1 0 290.454 0.360 50 0 CCAARO CC1(CNC(=O)[C@@H]([NH3+])CCCNC(N)=O)CCCCC1 ZINC000670467380 545236994 /nfs/dbraw/zinc/23/69/94/545236994.db2.gz ICPOGSNJGWECOG-NSHDSACASA-N 1 0 284.404 0.849 50 0 CCAARO OC[C@H]1CCCC[N@@H+]1CCCNc1ncnc2nc[nH]c21 ZINC000670469790 545237311 /nfs/dbraw/zinc/23/73/11/545237311.db2.gz LPUWKPQTLLMWHA-LLVKDONJSA-N 1 0 290.371 0.953 50 0 CCAARO C[NH+](C)C[C@@H]1COCCN(CCCn2cccn2)C1 ZINC000670470546 545237318 /nfs/dbraw/zinc/23/73/18/545237318.db2.gz RBVJGLAVZOJKRZ-AWEZNQCLSA-N 1 0 266.389 0.783 50 0 CCAARO CC(C)n1cnnc1CSc1nnc(CC[NH3+])n1C ZINC000426381406 528642678 /nfs/dbraw/zinc/64/26/78/528642678.db2.gz GHVRSFILAKEBOM-UHFFFAOYSA-N 1 0 281.389 0.781 50 0 CCAARO C[C@H]1CN(c2cc(N3CCC[C@H]3CO)ncn2)CCO1 ZINC000257365231 567927887 /nfs/dbraw/zinc/92/78/87/567927887.db2.gz VQMOHCHDMLDJKJ-RYUDHWBXSA-N 1 0 278.356 0.663 50 0 CCAARO COc1cc(NCC[N@@H+]2CCC[C@H](CO)C2)nc(N)n1 ZINC000952974482 617207265 /nfs/dbraw/zinc/20/72/65/617207265.db2.gz IUYFATPBCRBZEO-JTQLQIEISA-N 1 0 281.360 0.184 50 0 CCAARO CCOCC[NH+]1CCC(CNC(=O)c2ccnn2C)CC1 ZINC000952984606 615252033 /nfs/dbraw/zinc/25/20/33/615252033.db2.gz PLEGDDBIKDWGPU-UHFFFAOYSA-N 1 0 294.399 0.898 50 0 CCAARO CN(C)c1ncc(C[NH2+]CCN2CCC[C@H](CO)C2)cn1 ZINC000952973308 616036185 /nfs/dbraw/zinc/03/61/85/616036185.db2.gz YFLKZOGNAKGNQA-ZDUSSCGKSA-N 1 0 293.415 0.337 50 0 CCAARO Cn1ccnc1CC1CC[NH+]([C@H]2CCN(C)C2=O)CC1 ZINC000116278446 616405687 /nfs/dbraw/zinc/40/56/87/616405687.db2.gz KNMKJNGQISILII-ZDUSSCGKSA-N 1 0 276.384 0.905 50 0 CCAARO COCCC[NH+]1CCC(CNC(=O)c2ccnnc2)CC1 ZINC000952969530 616884010 /nfs/dbraw/zinc/88/40/10/616884010.db2.gz OASQTFVKSOVIRA-UHFFFAOYSA-N 1 0 292.383 0.955 50 0 CCAARO Cn1ncnc1-c1ccnc(N2CC[N@@H+]3CCC[C@@H]3C2)n1 ZINC000023544158 623504804 /nfs/dbraw/zinc/50/48/04/623504804.db2.gz NIZRGAQZXIJKKT-LLVKDONJSA-N 1 0 285.355 0.557 50 0 CCAARO COCCN1C[C@@H](C[N@@H+]2CCc3n[nH]cc3C2)CC1=O ZINC000299761007 625661960 /nfs/dbraw/zinc/66/19/60/625661960.db2.gz QGYMFJCPFFDSEZ-LLVKDONJSA-N 1 0 278.356 0.263 50 0 CCAARO CCc1nccn1CCN1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000299769029 625658911 /nfs/dbraw/zinc/65/89/11/625658911.db2.gz LGWAMKXNRRANBQ-GJZGRUSLSA-N 1 0 292.427 0.977 50 0 CCAARO Cc1n[nH]c(C)c1CNC(=O)C[C@@H]1CN(C)CC[N@@H+]1C ZINC000299788015 625663315 /nfs/dbraw/zinc/66/33/15/625663315.db2.gz QUKSGTZWZQQSKF-GFCCVEGCSA-N 1 0 279.388 0.279 50 0 CCAARO Cc1ncc(CNCCC[N@@H+]2CCC[C@@H](CO)C2)cn1 ZINC000952974701 639083695 /nfs/dbraw/zinc/08/36/95/639083695.db2.gz WMHDFTYOGUDMCN-CQSZACIVSA-N 1 0 278.400 0.969 50 0 CCAARO O=C([C@@H]1C=CC[NH2+]1)N1CCN(c2ncccc2Cl)CC1 ZINC000952977856 649614284 /nfs/dbraw/zinc/61/42/84/649614284.db2.gz CDQVXAIRDWMKHG-LBPRGKRZSA-N 1 0 292.770 0.912 50 0 CCAARO O=C(NC[C@H]1C[NH2+]CCO1)c1nc2c(s1)CCCC2 ZINC000952990750 649614975 /nfs/dbraw/zinc/61/49/75/649614975.db2.gz YAUJCPNIICGQKH-SECBINFHSA-N 1 0 281.381 0.740 50 0 CCAARO Cc1c[nH]c(CNCC[N@@H+]2CCC[C@@H](CO)C2)n1 ZINC000952984420 649615064 /nfs/dbraw/zinc/61/50/64/649615064.db2.gz VAUQISASZILPEY-GFCCVEGCSA-N 1 0 252.362 0.512 50 0 CCAARO [NH3+][C@@H](c1ccns1)C1(O)C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000958528678 649810401 /nfs/dbraw/zinc/81/04/01/649810401.db2.gz YQEBGJMQQFLZNT-OAAZLCILSA-N 1 0 288.394 0.614 50 0 CCAARO C[C@@H](Cc1cnccn1)[NH2+]CC(=O)Nc1cnccn1 ZINC000065396409 791128084 /nfs/dbraw/zinc/12/80/84/791128084.db2.gz MIGNHNHJBMOQBY-JTQLQIEISA-N 1 0 272.312 0.426 50 0 CCAARO O=C(NCc1cccnc1)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000426549919 812843867 /nfs/dbraw/zinc/84/38/67/812843867.db2.gz KVUIWCIEDGNNBO-KBPBESRZSA-N 1 0 290.367 0.432 50 0 CCAARO CN(Cc1nc(=O)[nH][nH]1)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12 ZINC000198216427 814320343 /nfs/dbraw/zinc/32/03/43/814320343.db2.gz LACIDZFURNWCIP-NWDGAFQWSA-N 1 0 279.388 0.794 50 0 CCAARO CCN(CC)C(=O)C1CC[NH+](C[C@@H]2COCCO2)CC1 ZINC000823043454 821504473 /nfs/dbraw/zinc/50/44/73/821504473.db2.gz WELXPFPYTDUAAI-CQSZACIVSA-N 1 0 284.400 0.982 50 0 CCAARO CCOC1CC[NH+]([C@H](C)CNS(=O)(=O)CC)CC1 ZINC000823310772 821512381 /nfs/dbraw/zinc/51/23/81/821512381.db2.gz LPPNHICFBFDJAX-LLVKDONJSA-N 1 0 278.418 0.815 50 0 CCAARO Cc1nc(NC[C@H](O)C[NH+](C)C)nc2c1CCCC2 ZINC000823680462 821530656 /nfs/dbraw/zinc/53/06/56/821530656.db2.gz IBSRXKGJFPRPFF-NSHDSACASA-N 1 0 264.373 0.998 50 0 CCAARO C[N@@H+]1CCCN(C(=O)NCCc2nc(C3CC3)no2)CC1 ZINC000823778675 821536650 /nfs/dbraw/zinc/53/66/50/821536650.db2.gz UTUQNROQWNPTEP-UHFFFAOYSA-N 1 0 293.371 0.837 50 0 CCAARO CNc1ncccc1C(=O)NC[C@@H]1COCC[N@H+](C)C1 ZINC000824095205 821615211 /nfs/dbraw/zinc/61/52/11/821615211.db2.gz RNECDQJAAKUFAR-NSHDSACASA-N 1 0 278.356 0.431 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)c1cncnc1C ZINC000825253627 821649505 /nfs/dbraw/zinc/64/95/05/821649505.db2.gz PPXAMSXBTRFUPK-UHFFFAOYSA-N 1 0 271.324 0.752 50 0 CCAARO C[N@@H+]1CCC[C@@H]1CCNC(=O)CCS(C)(=O)=O ZINC000827819918 821696488 /nfs/dbraw/zinc/69/64/88/821696488.db2.gz FHLHPHZWHUUJIW-SNVBAGLBSA-N 1 0 262.375 0.022 50 0 CCAARO CC(C)N1CCNC(=O)[C@H]1Cc1nc(-c2ccco2)n[nH]1 ZINC000828314950 821758500 /nfs/dbraw/zinc/75/85/00/821758500.db2.gz FEVDGCCGNDDASZ-SNVBAGLBSA-N 1 0 289.339 0.816 50 0 CCAARO O=C(CN1CCC[C@@H](O)C1)NCC1(C[NH+]2CCCC2)CC1 ZINC000828627367 821790699 /nfs/dbraw/zinc/79/06/99/821790699.db2.gz HYOPTGAJZYBKNP-CQSZACIVSA-N 1 0 295.427 0.435 50 0 CCAARO Nc1nc2nc[nH]c2c(NCCC[N@@H+]2CCC[C@H](O)C2)n1 ZINC000828627458 821791402 /nfs/dbraw/zinc/79/14/02/821791402.db2.gz XWKCOZWOSPSGDW-VIFPVBQESA-N 1 0 291.359 0.145 50 0 CCAARO O=C(Cc1ccccn1)NCC[N@H+]1CCCC[C@@H]1CO ZINC000828711014 821813323 /nfs/dbraw/zinc/81/33/23/821813323.db2.gz YCHLYNGPJUYLNW-CQSZACIVSA-N 1 0 277.368 0.587 50 0 CCAARO COc1ccc(C(=O)N2CC[C@H](CO)[C@H]([NH+](C)C)C2)cn1 ZINC000581797975 822278113 /nfs/dbraw/zinc/27/81/13/822278113.db2.gz BLBASERYTSSLNJ-CHWSQXEVSA-N 1 0 293.367 0.475 50 0 CCAARO CC(=O)N1C[C@H](NC(=O)C2([NH3+])CC2)[C@@H](c2ccc(C)o2)C1 ZINC000219602290 839587224 /nfs/dbraw/zinc/58/72/24/839587224.db2.gz XUKMXYQCCFSDKE-RYUDHWBXSA-N 1 0 291.351 0.510 50 0 CCAARO CC(C)C[C@H](C[NH3+])CC(=O)OCCN1CCOCC1 ZINC000585090043 839593202 /nfs/dbraw/zinc/59/32/02/839593202.db2.gz BENSHROCEYFSDO-ZDUSSCGKSA-N 1 0 272.389 0.873 50 0 CCAARO CC[C@H]1C=CCN1C(=O)CN1CCC[N@H+](C)CC1 ZINC000952866801 841591463 /nfs/dbraw/zinc/59/14/63/841591463.db2.gz DRSAFBPZPRPGNG-ZDUSSCGKSA-N 1 0 251.374 0.801 50 0 CCAARO C=CCCC(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)NC(C)C ZINC000067885212 853869002 /nfs/dbraw/zinc/86/90/02/853869002.db2.gz WRACOLRHCDNKBI-QWRGUYRKSA-N 1 0 253.346 0.405 50 0 CCAARO C[C@H]([NH3+])[C@H]1CN(C(=O)CCC(F)(F)F)CCO1 ZINC000122902587 230394350 /nfs/dbraw/zinc/39/43/50/230394350.db2.gz DFQZXDHFNVZNGV-JGVFFNPUSA-N 1 0 254.252 0.904 50 0 CCAARO CC(C)NC(=O)NC(=O)[C@@H](C)[NH2+][C@H](C)c1cn[nH]c1 ZINC000095941507 185036543 /nfs/dbraw/zinc/03/65/43/185036543.db2.gz NCRAIOFITSZWPM-RKDXNWHRSA-N 1 0 267.333 0.683 50 0 CCAARO CC(C)[C@@H]([NH2+]C1CCOCC1)C(=O)N[C@@H](C)CO ZINC000095945510 185038536 /nfs/dbraw/zinc/03/85/36/185038536.db2.gz XKMGOQCATDNVSO-CMPLNLGQSA-N 1 0 258.362 0.277 50 0 CCAARO CNS(=O)(=O)[C@@H]1CC[N@H+](CCSCC(C)C)C1 ZINC000095976174 185051246 /nfs/dbraw/zinc/05/12/46/185051246.db2.gz UOOLKFDGADNGLX-LLVKDONJSA-N 1 0 280.459 0.999 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1cn(Cc2cccs2)nn1 ZINC000124890922 187159468 /nfs/dbraw/zinc/15/94/68/187159468.db2.gz YYSBOZDTJCCXPI-SNVBAGLBSA-N 1 0 291.380 0.822 50 0 CCAARO COCC1(CNC(=O)[C@@H](C)C[NH+]2CCOCC2)CCC1 ZINC000337654651 214199940 /nfs/dbraw/zinc/19/99/40/214199940.db2.gz NBFSAFNYEHZQGC-ZDUSSCGKSA-N 1 0 284.400 0.888 50 0 CCAARO C[C@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(C[NH3+])cc1 ZINC000037821482 290626888 /nfs/dbraw/zinc/62/68/88/290626888.db2.gz OCSXKIXARUMCRL-GWCFXTLKSA-N 1 0 275.352 0.871 50 0 CCAARO NC(=O)c1ccc(N2C(=O)C[C@@H]([NH2+]CC3CC3)C2=O)cc1 ZINC000083251955 178370033 /nfs/dbraw/zinc/37/00/33/178370033.db2.gz WMSKFVBILBIKGL-GFCCVEGCSA-N 1 0 287.319 0.417 50 0 CCAARO CSC[C@H](C)[N@H+](C)CCN1CCCS1(=O)=O ZINC000095431392 349610439 /nfs/dbraw/zinc/61/04/39/349610439.db2.gz QOZGFZOAAQKAKU-JTQLQIEISA-N 1 0 266.432 0.705 50 0 CCAARO O=C([O-])c1ccccc1C[NH+]1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000097759242 349648084 /nfs/dbraw/zinc/64/80/84/349648084.db2.gz OGUWCBGXYBGQRQ-CQSZACIVSA-N 1 0 289.379 0.864 50 0 CCAARO C[NH+](C)C[C@H]1[C@@H]2CN(C(=O)COC[C@@H]3CCCCO3)C[C@H]12 ZINC000102474579 349679298 /nfs/dbraw/zinc/67/92/98/349679298.db2.gz KTTPLOUPQGKFAR-ZQDZILKHSA-N 1 0 296.411 0.838 50 0 CCAARO CCN(C)S(=O)(=O)N1CCC([NH+]2CC=CC2)CC1 ZINC000102680330 349683271 /nfs/dbraw/zinc/68/32/71/349683271.db2.gz LUGQXJNSABYCOU-UHFFFAOYSA-N 1 0 273.402 0.519 50 0 CCAARO COCCC(=O)N[C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1CO ZINC000253412795 352534207 /nfs/dbraw/zinc/53/42/07/352534207.db2.gz SAZRKSIZNWNNIF-LSDHHAIUSA-N 1 0 292.379 0.632 50 0 CCAARO CNC(=O)CN1CCC([NH2+]Cc2nc(C)ccc2O)CC1 ZINC000103342002 349698163 /nfs/dbraw/zinc/69/81/63/349698163.db2.gz XLAQVTOIDGYLEB-UHFFFAOYSA-N 1 0 292.383 0.396 50 0 CCAARO Cc1nc(CN2CCC[C@H](N[C@H]3CCOC3=O)C2)no1 ZINC000106907378 349735007 /nfs/dbraw/zinc/73/50/07/349735007.db2.gz KQPUHLIIJXYHTK-QWRGUYRKSA-N 1 0 280.328 0.248 50 0 CCAARO O=C(CN1CCOCC1)N1CC[NH+](C2CCCCC2)CC1 ZINC000127935527 187341842 /nfs/dbraw/zinc/34/18/42/187341842.db2.gz WYSCZPQPGFYKJJ-UHFFFAOYSA-N 1 0 295.427 0.796 50 0 CCAARO C[NH+](C)C1(CNC(=O)c2ncccc2O)CCOCC1 ZINC000113990811 349821281 /nfs/dbraw/zinc/82/12/81/349821281.db2.gz KKSCXAHPNMQARJ-UHFFFAOYSA-N 1 0 279.340 0.628 50 0 CCAARO Cc1nn([C@@H]2CCS(=O)(=O)C2)c(C)c1N1CC[NH2+]CC1 ZINC000042379497 282303116 /nfs/dbraw/zinc/30/31/16/282303116.db2.gz JGUMVLQIMLRVEG-GFCCVEGCSA-N 1 0 298.412 0.269 50 0 CCAARO CC(C)(C)N1CC(O)C[NH+](C(C)(C)C)CC(O)C1 ZINC000000171774 347940644 /nfs/dbraw/zinc/94/06/44/347940644.db2.gz MWUZTVKBNYOPLN-UHFFFAOYSA-N 1 0 258.406 0.923 50 0 CCAARO C[NH2+]CCNS(=O)(=O)c1cccc2cnccc21 ZINC000002043206 347964773 /nfs/dbraw/zinc/96/47/73/347964773.db2.gz PJWUXKNZVMEPPH-UHFFFAOYSA-N 1 0 265.338 0.733 50 0 in-vivo CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1cccc(F)c1 ZINC000002855688 347973660 /nfs/dbraw/zinc/97/36/60/347973660.db2.gz QRQHMRWIYUVMOX-UHFFFAOYSA-N 1 0 253.277 0.442 50 0 CCAARO C[C@@H](C(=O)NCC[NH+](C)C)N1C(=O)c2ccccc2C1=O ZINC000004320867 347993565 /nfs/dbraw/zinc/99/35/65/347993565.db2.gz ARAPWEBGKAJFBP-JTQLQIEISA-N 1 0 289.335 0.349 50 0 CCAARO COc1cc(=O)n(C)cc1C(=O)NCCCn1ccnc1 ZINC000253473040 352536344 /nfs/dbraw/zinc/53/63/44/352536344.db2.gz RCTGUSOOPAGLRY-UHFFFAOYSA-N 1 0 290.323 0.411 50 0 CCAARO CCOC(=O)c1cnc(N2CC[NH+](CC)CC2)[nH]c1=O ZINC000009340873 348014062 /nfs/dbraw/zinc/01/40/62/348014062.db2.gz MBYQVFVEANMJTI-UHFFFAOYSA-N 1 0 280.328 0.089 50 0 CCAARO CC(C)N(CC(N)=O)CC(=O)NCc1ccccc1 ZINC000012685402 348020734 /nfs/dbraw/zinc/02/07/34/348020734.db2.gz XIJFEVDBAQNXOW-UHFFFAOYSA-N 1 0 263.341 0.499 50 0 CCAARO O=C1C[C@H]2[C@H](CC[N@@H+]3CC=C4C=C[C@H](O)C[C@]423)CO1 ZINC000019899000 348073044 /nfs/dbraw/zinc/07/30/44/348073044.db2.gz AABHNUONHBHYAE-HTUGSXCWSA-N 1 0 261.321 0.871 50 0 CCAARO CCN1C(=O)N(C)C(=O)C12CC[NH+]([C@@H](C)CO)CC2 ZINC000014538683 348035481 /nfs/dbraw/zinc/03/54/81/348035481.db2.gz UNKGYZZTRCHTOV-JTQLQIEISA-N 1 0 269.345 0.116 50 0 CCAARO CCn1cc(CN2CC[N@H+](C)[C@@H](CCO)C2)cn1 ZINC000019226712 348058283 /nfs/dbraw/zinc/05/82/83/348058283.db2.gz AIBSTRZVEYPNFS-ZDUSSCGKSA-N 1 0 252.362 0.401 50 0 CCAARO COc1cccc(OC[C@H](O)CN2CC[NH+](C)CC2)c1 ZINC000019363164 348059954 /nfs/dbraw/zinc/05/99/54/348059954.db2.gz KAHPNLALOAEZQW-CYBMUJFWSA-N 1 0 280.368 0.682 50 0 CCAARO Cc1ccccc1C[N@@H+]1CCCN(CC(N)=O)CC1 ZINC000030153660 348117821 /nfs/dbraw/zinc/11/78/21/348117821.db2.gz CGOCZZBETOHLBF-UHFFFAOYSA-N 1 0 261.369 0.988 50 0 CCAARO CCc1cc(N2CC[NH+](CC)CC2)n2ncnc2n1 ZINC000022321405 348080843 /nfs/dbraw/zinc/08/08/43/348080843.db2.gz DJVSWTJILFAABB-UHFFFAOYSA-N 1 0 260.345 0.829 50 0 CCAARO C[N@H+](CCC(=O)NC1CC1)CC(=O)NCc1ccco1 ZINC000026904110 348095963 /nfs/dbraw/zinc/09/59/63/348095963.db2.gz KOBJGBFYWRWEHN-UHFFFAOYSA-N 1 0 279.340 0.496 50 0 CCAARO Cc1c(C(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)cnn1C ZINC000032269546 348132049 /nfs/dbraw/zinc/13/20/49/348132049.db2.gz BARXVKOLGDJJJR-CYBMUJFWSA-N 1 0 294.399 0.815 50 0 CCAARO O=C(Nc1ccccc1-n1cnnn1)[C@H]1CCC[NH2+]1 ZINC000037025852 348180567 /nfs/dbraw/zinc/18/05/67/348180567.db2.gz KFRRWPGPLQJNRZ-SNVBAGLBSA-N 1 0 258.285 0.353 50 0 CCAARO Cc1ccc(F)cc1S(=O)(=O)N1CCO[C@H](C[NH3+])C1 ZINC000041161975 348249358 /nfs/dbraw/zinc/24/93/58/348249358.db2.gz BATGHMREPOJDDE-LLVKDONJSA-N 1 0 288.344 0.482 50 0 CCAARO [NH3+][C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCO3)C1 ZINC000041458758 348255325 /nfs/dbraw/zinc/25/53/25/348255325.db2.gz UQEVIXHDLMXETI-SECBINFHSA-N 1 0 284.337 0.527 50 0 CCAARO Cc1nc(S(=O)(=O)NC[C@H]2CCCC[NH2+]2)cn1C ZINC000050253460 348472891 /nfs/dbraw/zinc/47/28/91/348472891.db2.gz BBFWMEQOJSJTQU-SNVBAGLBSA-N 1 0 272.374 0.149 50 0 CCAARO COC(=O)[C@@H]1[C@H]2CCC[N@@H+]2C(C)(C)[C@H]1C(=O)OC ZINC000054969050 348566089 /nfs/dbraw/zinc/56/60/89/348566089.db2.gz QZOLDQZLTJTYLN-OPRDCNLKSA-N 1 0 255.314 0.821 50 0 CCAARO Cc1nc(SCC(=O)NC[C@H]2CCC[NH2+]2)n[nH]1 ZINC000055088451 348569650 /nfs/dbraw/zinc/56/96/50/348569650.db2.gz WHNZLAIIEYQJHV-MRVPVSSYSA-N 1 0 255.347 0.073 50 0 CCAARO COCC(=O)NCCN1CC[NH+](Cc2ccccc2)CC1 ZINC000058061825 348621033 /nfs/dbraw/zinc/62/10/33/348621033.db2.gz VVGNBSWOJCPNKB-UHFFFAOYSA-N 1 0 291.395 0.567 50 0 CCAARO CCOc1ccc(C(=O)NC[C@@H]2CN(C)CCO2)cn1 ZINC000058404868 348626921 /nfs/dbraw/zinc/62/69/21/348626921.db2.gz NCADEXBHTLNZQT-GFCCVEGCSA-N 1 0 279.340 0.541 50 0 CCAARO Cc1nn(C)c(N2CCOCC2)c1C[NH2+][C@H](C)CO ZINC000058421500 348627378 /nfs/dbraw/zinc/62/73/78/348627378.db2.gz QFINMRRATXDTSL-SNVBAGLBSA-N 1 0 268.361 0.036 50 0 CCAARO Cc1nn(C)c(N(C)C)c1C[NH2+]C[C@H]1CCCN1C ZINC000065624163 348724940 /nfs/dbraw/zinc/72/49/40/348724940.db2.gz BZWSKORSAJDBOC-GFCCVEGCSA-N 1 0 265.405 0.978 50 0 CCAARO O=C1N(CCc2ccccc2)CCC[C@]1(O)C[NH2+]CCO ZINC000067446891 348775225 /nfs/dbraw/zinc/77/52/25/348775225.db2.gz SIWDZUZESULCAT-INIZCTEOSA-N 1 0 292.379 0.165 50 0 CCAARO O=C(NCC[NH+]1CCCC1)c1nc2ccccc2c(=O)[nH]1 ZINC000067540386 348777574 /nfs/dbraw/zinc/77/75/74/348777574.db2.gz ODBYZCJECFMUQW-UHFFFAOYSA-N 1 0 286.335 0.749 50 0 CCAARO C[N@H+](Cc1c[nH]nc1-c1ccccc1)C(CO)CO ZINC000067770995 348784665 /nfs/dbraw/zinc/78/46/65/348784665.db2.gz JYDOWCDPOBKQEQ-UHFFFAOYSA-N 1 0 261.325 0.862 50 0 CCAARO CCc1nccn1CC(=O)NC[C@@H]1CCC[N@H+](C)C1 ZINC000067819106 348785616 /nfs/dbraw/zinc/78/56/16/348785616.db2.gz OYJMRMNVFYYDGL-LBPRGKRZSA-N 1 0 264.373 0.904 50 0 CCAARO CC/C=C/CC(=O)N1C[C@@H]([NH3+])C[C@H]1C(=O)NC(C)C ZINC000067894021 348789485 /nfs/dbraw/zinc/78/94/85/348789485.db2.gz GRVLZDSKFUEKGY-WTIVYXKASA-N 1 0 267.373 0.796 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@@H](C(=O)NCC2=CCCCC2)C1 ZINC000067885254 348789678 /nfs/dbraw/zinc/78/96/78/348789678.db2.gz PIXRHKXVUPACET-CYBMUJFWSA-N 1 0 279.384 0.800 50 0 CCAARO CC(C)[N@@H+]1CC[C@H](NC(=O)NC[C@@H]2CCCO2)C1 ZINC000069203613 348836527 /nfs/dbraw/zinc/83/65/27/348836527.db2.gz LTSGIXRJTRXFNV-RYUDHWBXSA-N 1 0 255.362 0.947 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+][C@@H](C)C(=O)NCC(F)(F)F ZINC000069349827 348841834 /nfs/dbraw/zinc/84/18/34/348841834.db2.gz XGRHBMJVALNUIB-BDAKNGLRSA-N 1 0 278.278 0.928 50 0 CCAARO CCOCCC[NH2+][C@H](C)C(=O)N1CCN(CC)CC1 ZINC000069351485 348841862 /nfs/dbraw/zinc/84/18/62/348841862.db2.gz YDIHMBMEDOQRRG-CYBMUJFWSA-N 1 0 271.405 0.555 50 0 CCAARO Cc1cc(NC(=O)[C@@H](C)[NH2+][C@@H]2CCc3ncnn3C2)no1 ZINC000069534765 348851032 /nfs/dbraw/zinc/85/10/32/348851032.db2.gz YKKNDWWCNHNZRT-NXEZZACHSA-N 1 0 290.327 0.506 50 0 CCAARO CC(C)(C)[C@@H](O)C[NH+]1CCN(CC(=O)N2CCC2)CC1 ZINC000069630167 348855581 /nfs/dbraw/zinc/85/55/81/348855581.db2.gz FVGAOXSRHZSHRO-ZDUSSCGKSA-N 1 0 283.416 0.243 50 0 CCAARO CCOCC[N@@H+]1CCN([C@@H]2CCOC2=O)C[C@@H]1CC ZINC000069819210 348862312 /nfs/dbraw/zinc/86/23/12/348862312.db2.gz WQVPUQWRHAFZTK-QWHCGFSZSA-N 1 0 270.373 0.735 50 0 CCAARO CS(=O)(=O)CC[NH2+][C@@H]1CCCN(c2cccnn2)C1 ZINC000069815242 348862632 /nfs/dbraw/zinc/86/26/32/348862632.db2.gz MRWBSBLSEGRLBQ-LLVKDONJSA-N 1 0 284.385 0.080 50 0 CCAARO CCCc1nc(CN2CCO[C@H](C[NH+](C)C)C2)no1 ZINC000069849298 348863533 /nfs/dbraw/zinc/86/35/33/348863533.db2.gz BIHHNNQALSARMU-LLVKDONJSA-N 1 0 268.361 0.785 50 0 CCAARO COC(=O)NCCCC(=O)NCC[N@@H+]1CCC[C@@H](C)C1 ZINC000069894054 348865657 /nfs/dbraw/zinc/86/56/57/348865657.db2.gz OCJNWNSAJTYHGT-GFCCVEGCSA-N 1 0 285.388 0.971 50 0 CCAARO CN1CCO[C@H](C[NH2+]CC(=O)NCCC2=CCCCC2)C1 ZINC000069899136 348865680 /nfs/dbraw/zinc/86/56/80/348865680.db2.gz KLLQTQWQCYZCFS-OAHLLOKOSA-N 1 0 295.427 0.913 50 0 CCAARO COCC[N@H+](CCNC(=O)N1C[C@@H](C)O[C@H](C)C1)C1CC1 ZINC000071796313 348911801 /nfs/dbraw/zinc/91/18/01/348911801.db2.gz WOBYOLQLHIFABK-CHWSQXEVSA-N 1 0 299.415 0.916 50 0 CCAARO CCC[N@@H+]1CCCN(Cc2nc(N)nc(N(C)C)n2)CC1 ZINC000071907823 348913141 /nfs/dbraw/zinc/91/31/41/348913141.db2.gz OPIIPHRFBCVIJM-UHFFFAOYSA-N 1 0 293.419 0.438 50 0 CCAARO C[NH+](C)[C@@H]1CCCN(C(=O)c2ccc3nnnn3c2)CC1 ZINC000072149564 348915694 /nfs/dbraw/zinc/91/56/94/348915694.db2.gz NWGJVTIXWXQMPA-GFCCVEGCSA-N 1 0 288.355 0.681 50 0 CCAARO O=C(NC[C@H]1CCCO1)N[C@H]1CC[N@H+](CC2CC2)C1 ZINC000072273318 348917591 /nfs/dbraw/zinc/91/75/91/348917591.db2.gz XBGBHORHVBWANZ-QWHCGFSZSA-N 1 0 267.373 0.949 50 0 CCAARO Cn1cccc1C(=O)N1CC[NH+]([C@H]2CCC[C@@H]2O)CC1 ZINC000072268985 348917909 /nfs/dbraw/zinc/91/79/09/348917909.db2.gz YIHFKYOCLBECHD-JSGCOSHPSA-N 1 0 277.368 0.696 50 0 CCAARO CCC(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1CC(=O)NC ZINC000072268865 348918266 /nfs/dbraw/zinc/91/82/66/348918266.db2.gz VKOGSILDSSDYEH-VXGBXAGGSA-N 1 0 267.373 0.598 50 0 CCAARO CC(C)C[C@@](C)([NH2+]CCCS(C)(=O)=O)C(N)=O ZINC000072293951 348920408 /nfs/dbraw/zinc/92/04/08/348920408.db2.gz AVUWCWDJCIJGIE-LLVKDONJSA-N 1 0 264.391 0.301 50 0 CCAARO OC[C@@]1(O)CCC[N@H+](Cc2ccc(-c3cc[nH]n3)o2)C1 ZINC000072476014 348922031 /nfs/dbraw/zinc/92/20/31/348922031.db2.gz ZBULSWXKMZOWEE-CQSZACIVSA-N 1 0 277.324 0.989 50 0 CCAARO CNC(=O)c1ccc(/C=C\C(=O)N2CC[NH2+]C[C@@H]2C)cc1 ZINC000255012078 352540204 /nfs/dbraw/zinc/54/02/04/352540204.db2.gz ZLTCFXSNYLDAPA-JECSTDCCSA-N 1 0 287.363 0.880 50 0 CCAARO C[C@H]([NH2+]C[C@H](O)CN1CCOCC1)[C@H](C)n1cccn1 ZINC000075606795 349041729 /nfs/dbraw/zinc/04/17/29/349041729.db2.gz OSTHRZGDJWBYHV-IHRRRGAJSA-N 1 0 282.388 0.115 50 0 CCAARO COC[C@](C)(CC(=O)OC)[NH2+]CCC(=O)OC(C)C ZINC000075105696 349021366 /nfs/dbraw/zinc/02/13/66/349021366.db2.gz RSFROCGOGNCDJT-ZDUSSCGKSA-N 1 0 275.345 0.886 50 0 CCAARO COCCCS(=O)(=O)N[C@@H](C)C(C)(C)C[NH+](C)C ZINC000075109987 349022214 /nfs/dbraw/zinc/02/22/14/349022214.db2.gz MOWYVZIWPBFXOX-NSHDSACASA-N 1 0 280.434 0.919 50 0 CCAARO CCN1CCO[C@H](C[NH2+]Cc2nc(C)ccc2O)C1 ZINC000075133629 349024185 /nfs/dbraw/zinc/02/41/85/349024185.db2.gz GQKKUXMHSYIPLZ-GFCCVEGCSA-N 1 0 265.357 0.906 50 0 CCAARO CCOC[C@@H](O)C[N@@H+]1CCCC[C@@H]1CN1CCOCC1 ZINC000075969064 349060802 /nfs/dbraw/zinc/06/08/02/349060802.db2.gz RVQZKEZYTGZOSQ-CABCVRRESA-N 1 0 286.416 0.571 50 0 CCAARO C[C@@]1([C@@H]2CCC[N@H+](Cc3ccccn3)C2)NC(=O)NC1=O ZINC000076059140 349067296 /nfs/dbraw/zinc/06/72/96/349067296.db2.gz ATHPUBASIANEFK-ABAIWWIYSA-N 1 0 288.351 0.892 50 0 CCAARO CN(CC[NH+](C)C)C(=O)c1cnc2ccccn2c1=O ZINC000080391106 349211242 /nfs/dbraw/zinc/21/12/42/349211242.db2.gz MOESPCOGMVIPLK-UHFFFAOYSA-N 1 0 274.324 0.328 50 0 CCAARO [NH3+][C@@H]1CCN(Cc2cc(=O)c3cc(F)ccc3[nH]2)C[C@H]1O ZINC000082120489 349290941 /nfs/dbraw/zinc/29/09/41/349290941.db2.gz MPCFABUTRZRHBT-IUODEOHRSA-N 1 0 291.326 0.973 50 0 CCAARO COc1ccc(C(=O)NC[C@@H]2C[C@H](F)C[NH2+]2)c(OC)n1 ZINC000082092721 349291153 /nfs/dbraw/zinc/29/11/53/349291153.db2.gz WSIHCZYUOQFTCZ-IUCAKERBSA-N 1 0 283.303 0.529 50 0 CCAARO CSCCC(=O)N1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000083990595 349313502 /nfs/dbraw/zinc/31/35/02/349313502.db2.gz AAGDLRVHJFMHGR-NEPJUHHUSA-N 1 0 272.414 0.797 50 0 CCAARO CCOC[C@H](O)C[N@@H+]1CCC[C@H](c2cc(C(N)=O)[nH]n2)C1 ZINC000089986669 349418567 /nfs/dbraw/zinc/41/85/67/349418567.db2.gz DNHXUNUXKXUWMP-WDEREUQCSA-N 1 0 296.371 0.085 50 0 CCAARO [NH3+][C@H]1CN(C(=O)CCCn2ccnc2)C[C@@H]1C1CC1 ZINC000091620902 180208502 /nfs/dbraw/zinc/20/85/02/180208502.db2.gz IYKDOFHRIUROHO-OLZOCXBDSA-N 1 0 262.357 0.859 50 0 CCAARO CCNC(=O)N1C[C@@H](CO)C[C@H](C[N@H+](C)CCOC)C1 ZINC000091651251 180216958 /nfs/dbraw/zinc/21/69/58/180216958.db2.gz OQSGCEFFAYSRMF-OLZOCXBDSA-N 1 0 287.404 0.225 50 0 CCAARO C[C@@H]1OCC[C@H]1NC(=O)N1CC[C@H](C[NH+](C)C)C1 ZINC000130485100 350239056 /nfs/dbraw/zinc/23/90/56/350239056.db2.gz MCFJXOFFQZTADB-QJPTWQEYSA-N 1 0 255.362 0.757 50 0 CCAARO Cc1ccc(C[N@@H+]2C[C@H](CO)[C@H](CN3CCOCC3)C2)o1 ZINC000091625932 180209351 /nfs/dbraw/zinc/20/93/51/180209351.db2.gz JZLLQQAFMUCCPF-HUUCEWRRSA-N 1 0 294.395 0.961 50 0 CCAARO NC(=O)[C@@H]1CCCN1C1CC[NH+](CCCF)CC1 ZINC000131228486 350267983 /nfs/dbraw/zinc/26/79/83/350267983.db2.gz VSIXZLRQPBBSQC-LBPRGKRZSA-N 1 0 257.353 0.760 50 0 CCAARO CCc1c(C)[nH+]c(N)nc1NCc1nncn1CCOC ZINC000091987717 180299272 /nfs/dbraw/zinc/29/92/72/180299272.db2.gz VKOYPSNMCCSRJY-UHFFFAOYSA-N 1 0 291.359 0.780 50 0 CCAARO O[C@H](Cn1cccn1)C[N@H+](C[C@H]1CCOC1)C1CC1 ZINC000106107997 186102791 /nfs/dbraw/zinc/10/27/91/186102791.db2.gz XUNKLHDRCDVAOZ-OCCSQVGLSA-N 1 0 265.357 0.745 50 0 CCAARO COC(=O)Cc1c(C(=O)OC)[n+](=O)c2ccccc2n1O ZINC000138410871 350441608 /nfs/dbraw/zinc/44/16/08/350441608.db2.gz VFDWFZJFWLRKRG-UHFFFAOYSA-N 1 0 293.255 0.295 50 0 CCAARO CC[C@@H]1CN(Cc2noc(C)n2)CC[N@@H+]1C[C@H](C)O ZINC000106906753 186149317 /nfs/dbraw/zinc/14/93/17/186149317.db2.gz UPSACEMCCUXQBC-CMPLNLGQSA-N 1 0 268.361 0.655 50 0 CCAARO Cc1cccc(C)c1OCCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000152151541 350521236 /nfs/dbraw/zinc/52/12/36/350521236.db2.gz RKNZMLLOJUFASV-STQMWFEESA-N 1 0 278.352 0.521 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccc(N(C)C)nn2)C[C@H](C)[NH2+]1 ZINC000154255991 350580349 /nfs/dbraw/zinc/58/03/49/350580349.db2.gz BGRDQLKAVIQTRQ-AOOOYVTPSA-N 1 0 263.345 0.365 50 0 CCAARO O=C(c1ccccn1)N1C[C@H](CO)C2(C1)CC[NH2+]CC2 ZINC000169783580 350839914 /nfs/dbraw/zinc/83/99/14/350839914.db2.gz IQHCAFUGOVQQBM-GFCCVEGCSA-N 1 0 275.352 0.516 50 0 CCAARO O=c1cc(N2CCOCC2)cnn1[C@H]1CCC[NH2+]C1 ZINC000170599420 350847021 /nfs/dbraw/zinc/84/70/21/350847021.db2.gz DQFNECCOZXPFOP-NSHDSACASA-N 1 0 264.329 0.004 50 0 CCAARO C[C@H](C[N@@H+]1CCC[C@@H](C)C1)NS(=O)(=O)c1c[nH]cn1 ZINC000170608444 350847515 /nfs/dbraw/zinc/84/75/15/350847515.db2.gz GYPWRMKTCVASGZ-GHMZBOCLSA-N 1 0 286.401 0.808 50 0 CCAARO CNC(=O)[C@H]1C[N@H+](C[Si](C)(C)c2ccccc2)CCO1 ZINC000170607522 350847927 /nfs/dbraw/zinc/84/79/27/350847927.db2.gz MJJMJQASNJOIKY-CQSZACIVSA-N 1 0 292.455 0.588 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N[C@@H]1CCC[C@H](C(N)=O)C1 ZINC000172438667 350984141 /nfs/dbraw/zinc/98/41/41/350984141.db2.gz HCAZMJVOVJBPIV-WDEREUQCSA-N 1 0 255.362 0.487 50 0 CCAARO C[NH2+]C[C@H](C)CNS(=O)(=O)C[C@H]1CCCCO1 ZINC000178955179 351254583 /nfs/dbraw/zinc/25/45/83/351254583.db2.gz BWBZPHLOZNOYDS-WDEREUQCSA-N 1 0 264.391 0.330 50 0 CCAARO CCO[C@H]1C[C@@](CO)(NC(=O)C[NH+](C)C)C1(C)C ZINC000188896718 351637643 /nfs/dbraw/zinc/63/76/43/351637643.db2.gz PETQQZRNCUOQPW-GWCFXTLKSA-N 1 0 258.362 0.230 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1cnc(C(C)C)s1 ZINC000195553983 351918553 /nfs/dbraw/zinc/91/85/53/351918553.db2.gz YFNZPCNNEMUCET-BDAKNGLRSA-N 1 0 269.370 0.983 50 0 CCAARO CS(=O)(=O)C[C@H]1CCCN(Cc2cccnc2N)C1 ZINC000216393551 351940821 /nfs/dbraw/zinc/94/08/21/351940821.db2.gz PUYVCAGYDGDFFG-NSHDSACASA-N 1 0 283.397 0.920 50 0 CCAARO COCn1nc(Br)nc1N1CC[NH2+]CC1 ZINC000216624585 351943141 /nfs/dbraw/zinc/94/31/41/351943141.db2.gz FKVSNAFWGLVTFL-UHFFFAOYSA-N 1 0 276.138 0.054 50 0 CCAARO CCOCC[C@@H](O)CN1CC[NH+](C[C@@H](O)CC)CC1 ZINC000225530115 352008008 /nfs/dbraw/zinc/00/80/08/352008008.db2.gz QGYFNUCDPODDMJ-UONOGXRCSA-N 1 0 274.405 0.162 50 0 CCAARO CC[C@H](C(=O)OC)C(=O)N1CC[C@@H]([NH+]2CCCC2)C1 ZINC000225629485 352010009 /nfs/dbraw/zinc/01/00/09/352010009.db2.gz QLIRGVSTPPGATN-NEPJUHHUSA-N 1 0 268.357 0.882 50 0 CCAARO Cc1cc(CC(=O)N2CC[NH+](C3CCOCC3)CC2)on1 ZINC000220746530 351974601 /nfs/dbraw/zinc/97/46/01/351974601.db2.gz RNCXQEXHDOATPL-UHFFFAOYSA-N 1 0 293.367 0.849 50 0 CCAARO Nc1nc(NCCc2cnccn2)cc(C2CC([NH3+])C2)n1 ZINC000223266622 351986302 /nfs/dbraw/zinc/98/63/02/351986302.db2.gz QVJMZMSDHZXWES-UHFFFAOYSA-N 1 0 285.355 0.708 50 0 CCAARO CN(C)c1ccc(CN2CC[N@H+](C)[C@H](CO)C2)cn1 ZINC000225340363 352002406 /nfs/dbraw/zinc/00/24/06/352002406.db2.gz JLYJJTWUXODRRS-ZDUSSCGKSA-N 1 0 264.373 0.256 50 0 CCAARO COC(=O)CSCCNC(=O)[C@@H]1CCCCC[C@@H]1[NH3+] ZINC000225437099 352004378 /nfs/dbraw/zinc/00/43/78/352004378.db2.gz JJDAFLGYHMPRHW-MNOVXSKESA-N 1 0 288.413 0.916 50 0 CCAARO COc1ccc(CC(=O)N2CC[C@H]([NH3+])C2)cc1F ZINC000132222518 187615418 /nfs/dbraw/zinc/61/54/18/187615418.db2.gz HUPZVBPYFDEBHL-JTQLQIEISA-N 1 0 252.289 0.936 50 0 CCAARO CC(C)(C)n1cc(C[NH2+]C2(CO)CCOCC2)nn1 ZINC000232528011 352145535 /nfs/dbraw/zinc/14/55/35/352145535.db2.gz RNVNNOGBJCAOIL-UHFFFAOYSA-N 1 0 268.361 0.664 50 0 CCAARO [NH3+][C@H]1CCN(C(=O)c2cc(F)cc3nccnc32)C1 ZINC000132392243 187625210 /nfs/dbraw/zinc/62/52/10/187625210.db2.gz RWPUPINGVLIBTF-VIFPVBQESA-N 1 0 260.272 0.942 50 0 CCAARO CCN1CCO[C@H](C(=O)N2CCCC[C@@H]2C[NH3+])C1 ZINC000236899671 352225688 /nfs/dbraw/zinc/22/56/88/352225688.db2.gz YYLOIHDFBXUYLH-NEPJUHHUSA-N 1 0 255.362 0.047 50 0 CCAARO CN(C(=O)CCC[NH3+])[C@@H]1CCCC[C@H]1S(C)(=O)=O ZINC000237263489 352256679 /nfs/dbraw/zinc/25/66/79/352256679.db2.gz VQWWOPWSWAIGTQ-GHMZBOCLSA-N 1 0 276.402 0.540 50 0 CCAARO Cc1nc(CN2CCN(C(=O)C(C)(C)[NH3+])CC2)oc1C ZINC000237636451 352276668 /nfs/dbraw/zinc/27/66/68/352276668.db2.gz IBPMFJRTAYUSIH-UHFFFAOYSA-N 1 0 280.372 0.673 50 0 CCAARO C[C@@]1(C(=O)N2CCC[C@H](CC(N)=O)C2)CC[NH2+]C1 ZINC000237484251 352267688 /nfs/dbraw/zinc/26/76/88/352267688.db2.gz IVOHTUDAOQEKLP-ZWNOBZJWSA-N 1 0 253.346 0.100 50 0 CCAARO CCN1CCC[C@@H]1C[NH2+]C[C@H](O)COC[C@H]1CCCO1 ZINC000245228445 352317461 /nfs/dbraw/zinc/31/74/61/352317461.db2.gz YRDKALRBQVJZKD-QLFBSQMISA-N 1 0 286.416 0.617 50 0 CCAARO O=C([C@@H]1CCCC[NH2+]1)N1CCC[C@@H](Cn2cncn2)C1 ZINC000237936181 352290060 /nfs/dbraw/zinc/29/00/60/352290060.db2.gz RLFVGPJECIYLFE-OLZOCXBDSA-N 1 0 277.372 0.659 50 0 CCAARO COCCCN(C)c1cc([C@H]2C[C@@H]([NH3+])C2)nc(N)n1 ZINC000243901759 352308422 /nfs/dbraw/zinc/30/84/22/352308422.db2.gz BDPMQTJXKATEGX-AOOOYVTPSA-N 1 0 265.361 0.736 50 0 CCAARO CC[C@H](C)[C@H]([NH3+])C(=O)NCCc1nnc(N)s1 ZINC000243900986 352308683 /nfs/dbraw/zinc/30/86/83/352308683.db2.gz AYDKSKYQTMSNCR-XPUUQOCRSA-N 1 0 257.363 0.152 50 0 CCAARO Cc1noc(CN(C)C(=O)CC[N@H+](C)[C@@H]2CCN(C)C2)n1 ZINC000244601813 352310108 /nfs/dbraw/zinc/31/01/08/352310108.db2.gz DSCDWGNPESVAIC-GFCCVEGCSA-N 1 0 295.387 0.362 50 0 CCAARO C[NH+](C)[C@H]1CCCN(CCn2cc[nH]c2=O)CC1 ZINC000244840375 352314229 /nfs/dbraw/zinc/31/42/29/352314229.db2.gz UMCSJJDSVXMFKI-LBPRGKRZSA-N 1 0 252.362 0.593 50 0 CCAARO Cn1cc([C@@H]2C[C@H]2C(=O)N[C@H]2CCc3nccn3C2)cn1 ZINC000248134876 352432540 /nfs/dbraw/zinc/43/25/40/352432540.db2.gz ODPBJRRSALEBSZ-RWMBFGLXSA-N 1 0 285.351 0.851 50 0 CCAARO CCS(=O)(=O)N1C[C@H](COC)C2(C1)CC[NH2+]CC2 ZINC000257184598 352550038 /nfs/dbraw/zinc/55/00/38/352550038.db2.gz UYQZXALYWOWVKW-LLVKDONJSA-N 1 0 276.402 0.284 50 0 CCAARO C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)[C@H]1CCC[C@@H]([NH3+])C1 ZINC000251568015 352510852 /nfs/dbraw/zinc/51/08/52/352510852.db2.gz BOPFGNTUINZERI-NOOOWODRSA-N 1 0 267.373 0.616 50 0 CCAARO COC1(CC(=O)NCC2CC[NH+](CCO)CC2)CCC1 ZINC000252481998 352515741 /nfs/dbraw/zinc/51/57/41/352515741.db2.gz CWOQFLUTCYRBDO-UHFFFAOYSA-N 1 0 284.400 0.766 50 0 CCAARO CCCn1ccnc1CNC(=O)C[C@H]1CN(C)CC[N@@H+]1C ZINC000252482038 352515822 /nfs/dbraw/zinc/51/58/22/352515822.db2.gz CXARAZXIBCXYBQ-ZDUSSCGKSA-N 1 0 293.415 0.545 50 0 CCAARO COc1ccc(C(=O)N2C[C@@H](CO)[C@H]([NH+](C)C)C2)cc1 ZINC000253403322 352532741 /nfs/dbraw/zinc/53/27/41/352532741.db2.gz HBUXCSUJSZBJIN-GXTWGEPZSA-N 1 0 278.352 0.690 50 0 CCAARO CC(=O)N1CCN([C@@H]2C[N@@H+](C[C@H]3CCCO3)C[C@H]2C)CC1 ZINC000257366273 352553706 /nfs/dbraw/zinc/55/37/06/352553706.db2.gz QETRANVCDIKPDR-FVQBIDKESA-N 1 0 295.427 0.650 50 0 CCAARO C[C@H]1COCC[C@@H]1[NH2+]C[C@H]1CCCN1S(C)(=O)=O ZINC000170619059 290971141 /nfs/dbraw/zinc/97/11/41/290971141.db2.gz PIHKDPHREDFUDD-TUAOUCFPSA-N 1 0 276.402 0.425 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)[C@@H]2CCCC[NH2+]2)CC1=O ZINC000299750933 354045817 /nfs/dbraw/zinc/04/58/17/354045817.db2.gz OUWYHQLMTXDLBD-WYUUTHIRSA-N 1 0 265.357 0.254 50 0 CCAARO CC(C)N1C(=O)N[C@@]2(CC[N@H+](C[C@H]3CCCO3)C2)C1=O ZINC000299754011 354047167 /nfs/dbraw/zinc/04/71/67/354047167.db2.gz JSVLQPIYFUQUCR-BXUZGUMPSA-N 1 0 281.356 0.570 50 0 CCAARO Cc1nc(-c2ccc(CNC(=O)[C@@H]([NH3+])[C@@H](C)O)cc2)no1 ZINC000299768506 354049199 /nfs/dbraw/zinc/04/91/99/354049199.db2.gz OZTQCCOEYFMKDO-PELKAZGASA-N 1 0 290.323 0.369 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)c2ccc(O)cn2)C1 ZINC000299777183 354050666 /nfs/dbraw/zinc/05/06/66/354050666.db2.gz PGJNYUCOEYSKDZ-LLVKDONJSA-N 1 0 279.340 0.485 50 0 CCAARO C[C@H](O)C[C@H]1CCCCC[N@@H+]1CCS(=O)(=O)N(C)C ZINC000311717239 354202570 /nfs/dbraw/zinc/20/25/70/354202570.db2.gz TWRWLSSLVZSFME-QWHCGFSZSA-N 1 0 292.445 0.893 50 0 CCAARO CN(C)c1ncc(CN2CCN([C@@H]3CC[NH2+]C3)CC2)cn1 ZINC000352693356 356055797 /nfs/dbraw/zinc/05/57/97/356055797.db2.gz KIHHBVBWGNJSCM-CQSZACIVSA-N 1 0 290.415 0.022 50 0 CCAARO CC[NH+]1CCN(CC(=O)NCC2(CO)CCCC2)CC1 ZINC000354185581 356361079 /nfs/dbraw/zinc/36/10/79/356361079.db2.gz DEFRUTVWSXSVIW-UHFFFAOYSA-N 1 0 283.416 0.293 50 0 CCAARO CSC[C@H](C)C(=O)N1CC[N@@H+]2C[C@H](O)C[C@H]2C1 ZINC000405270797 357823376 /nfs/dbraw/zinc/82/33/76/357823376.db2.gz ONMRCCXDEKBZDL-GARJFASQSA-N 1 0 258.387 0.263 50 0 CCAARO CC(C)CC(=O)N1C[C@H](CO)C2(C1)CC[NH2+]CC2 ZINC000409419633 358110863 /nfs/dbraw/zinc/11/08/63/358110863.db2.gz OZHFWWYRAKTAGR-GFCCVEGCSA-N 1 0 254.374 0.853 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)[C@@H]1CC[C@@H]1C(N)=O ZINC000408518004 358111012 /nfs/dbraw/zinc/11/10/12/358111012.db2.gz RKADSLSAPPMMDQ-WDEREUQCSA-N 1 0 253.346 0.051 50 0 CCAARO CNC(=O)[C@@H]1CCCC[C@@H]1[NH2+]C[C@@H](O)C(F)(F)F ZINC000230186866 283389515 /nfs/dbraw/zinc/38/95/15/283389515.db2.gz JPJXXHPIWOTLFD-HRDYMLBCSA-N 1 0 268.279 0.804 50 0 CCAARO O=C(c1cscn1)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000584885688 359225205 /nfs/dbraw/zinc/22/52/05/359225205.db2.gz RFURDTRSXLLLFC-RYUDHWBXSA-N 1 0 281.381 0.814 50 0 CCAARO CO[C@H]1[C@@H]2CC[C@H]1CN(C(=O)[C@H]1CC[C@@H]([NH3+])C1)C2 ZINC000584885627 359225343 /nfs/dbraw/zinc/22/53/43/359225343.db2.gz KXHNQLRIJMUUEJ-KIJLLGNVSA-N 1 0 252.358 0.997 50 0 CCAARO COc1cccc2c1ncn(C[C@@H](O)C[NH+](C)C)c2=O ZINC000584885385 359225591 /nfs/dbraw/zinc/22/55/91/359225591.db2.gz QOOCLNYWHZPZQR-JTQLQIEISA-N 1 0 277.324 0.328 50 0 CCAARO COCC[NH+]1CCC(CN(C)C(=O)[C@@H]2CC(C)=NO2)CC1 ZINC000584892296 359231673 /nfs/dbraw/zinc/23/16/73/359231673.db2.gz FWBNBMQRXMMKCS-AWEZNQCLSA-N 1 0 297.399 0.968 50 0 CCAARO O=C([C@@H]1CCCO1)N1CCC([NH2+]CCc2ncc[nH]2)CC1 ZINC000584893255 359232999 /nfs/dbraw/zinc/23/29/99/359232999.db2.gz LBPXADRUTKXAAO-ZDUSSCGKSA-N 1 0 292.383 0.712 50 0 CCAARO Cc1ocnc1C(=O)NCCC[N@@H+]1CCCC[C@@H]1CO ZINC000584893617 359234297 /nfs/dbraw/zinc/23/42/97/359234297.db2.gz UIEACOJSYSVIMV-GFCCVEGCSA-N 1 0 281.356 0.950 50 0 CCAARO Nc1cc(=O)[nH]c(CC[NH2+][C@H]2CCCSC2)n1 ZINC000584895714 359235663 /nfs/dbraw/zinc/23/56/63/359235663.db2.gz NAVCKIMUWSNMNK-QMMMGPOBSA-N 1 0 254.359 0.792 50 0 CCAARO CSCCC(=O)NCCC[N@@H+]1CCC[C@H](CO)C1 ZINC000584895704 359236116 /nfs/dbraw/zinc/23/61/16/359236116.db2.gz YHDHZRYDUFRTDI-LBPRGKRZSA-N 1 0 274.430 0.950 50 0 CCAARO CN1CCN(C(=O)C[N@H+](C)C2CCCC2)C[C@H]1CCO ZINC000584897943 359237902 /nfs/dbraw/zinc/23/79/02/359237902.db2.gz MEJIZSDYVPMVRG-CQSZACIVSA-N 1 0 283.416 0.386 50 0 CCAARO C[C@@]1(C(=O)N2CCC3(COC(=O)O3)CC2)CCC[NH2+]C1 ZINC000584902927 359242688 /nfs/dbraw/zinc/24/26/88/359242688.db2.gz WQERLMFTXMUUJB-CYBMUJFWSA-N 1 0 282.340 0.904 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)N2CCC3(CCO3)CC2)CC1 ZINC000584884760 359223594 /nfs/dbraw/zinc/22/35/94/359223594.db2.gz JOICCNRLNWAXQC-UHFFFAOYSA-N 1 0 281.400 0.405 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)N[C@H]2CCc3c[nH]nc3C2)CC1 ZINC000584885005 359224174 /nfs/dbraw/zinc/22/41/74/359224174.db2.gz TZOXLMSFNXIRML-ZDUSSCGKSA-N 1 0 291.399 0.021 50 0 CCAARO Cn1cnc(C(=O)N2CCC(OCCC[NH+](C)C)CC2)c1 ZINC000178254874 189100672 /nfs/dbraw/zinc/10/06/72/189100672.db2.gz YBVBFWGAANABNV-UHFFFAOYSA-N 1 0 294.399 0.993 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](C(=O)N2CCC[C@H](Cn3cncn3)C2)C1 ZINC000299740100 200851584 /nfs/dbraw/zinc/85/15/84/200851584.db2.gz VQOHVSJYNIFELU-YNEHKIRRSA-N 1 0 277.372 0.644 50 0 CCAARO CC(=O)c1ccc(NC(=O)NC[C@@]2(O)CC[NH2+]C2)cc1 ZINC000299792909 200876067 /nfs/dbraw/zinc/87/60/67/200876067.db2.gz GCMFKUGNKZYVRB-CQSZACIVSA-N 1 0 277.324 0.735 50 0 CCAARO CC[NH+](CC)CCS(=O)(=O)NCc1cscn1 ZINC000225834736 189765325 /nfs/dbraw/zinc/76/53/25/189765325.db2.gz YVIBDUOGNQBCKY-UHFFFAOYSA-N 1 0 277.415 0.904 50 0 CCAARO Cn1cc([C@@]2(C)CN(C(=O)[C@H]3CCCC[NH2+]3)CCO2)cn1 ZINC000237710476 189888064 /nfs/dbraw/zinc/88/80/64/189888064.db2.gz AXLZDFUKMWSYDO-UKRRQHHQSA-N 1 0 292.383 0.636 50 0 CCAARO NC(=O)c1csc(C(=O)N2CCCC[C@@H]2C[NH3+])c1 ZINC000237956864 189894880 /nfs/dbraw/zinc/89/48/80/189894880.db2.gz ODQRDFFAFILOLO-SECBINFHSA-N 1 0 267.354 0.800 50 0 CCAARO CC[C@@H]1CN(C(=O)NC[C@H]2CCCO2)CC[N@@H+]1C[C@H](C)O ZINC000245920696 189922840 /nfs/dbraw/zinc/92/28/40/189922840.db2.gz XSMIJWXVVGJOAI-BFHYXJOUSA-N 1 0 299.415 0.652 50 0 CCAARO O=C(C1C[NH+](C2CCCCC2)C1)N1CC[C@H](O)[C@H](CO)C1 ZINC000334056371 205966432 /nfs/dbraw/zinc/96/64/32/205966432.db2.gz VPNIEGZDTXOFFY-ZFWWWQNUSA-N 1 0 296.411 0.453 50 0 CCAARO COC1(C(=O)N2C[C@H](C)O[C@@H](C)C2)CC[NH2+]CC1 ZINC000163359205 284670568 /nfs/dbraw/zinc/67/05/68/284670568.db2.gz GTDSVNYOFRPAOU-QWRGUYRKSA-N 1 0 256.346 0.391 50 0 CCAARO CCc1nccn1CCN1C(=O)NC2(CC[NH2+]CC2)C1=O ZINC000077437705 256879868 /nfs/dbraw/zinc/87/98/68/256879868.db2.gz PIPPDSGIEZOYSG-UHFFFAOYSA-N 1 0 291.355 0.120 50 0 CCAARO CC(C)[NH+]1CCC(NC(=O)c2nccnc2N)CC1 ZINC000022989599 388799906 /nfs/dbraw/zinc/79/99/06/388799906.db2.gz GJJCDLAKXHCBPT-UHFFFAOYSA-N 1 0 263.345 0.661 50 0 CCAARO COc1cc(C[NH+](CCO)CCO)cc2c1OCO2 ZINC000023282795 388802730 /nfs/dbraw/zinc/80/27/30/388802730.db2.gz YQHVYKVHQQAAGW-UHFFFAOYSA-N 1 0 269.297 0.211 50 0 CCAARO C[C@@H]1CCCC[N@@H+]1Cc1cc(=O)n(C)c(=O)n1C ZINC000011235779 388771665 /nfs/dbraw/zinc/77/16/65/388771665.db2.gz QLYVJVCZJGTXBO-SNVBAGLBSA-N 1 0 251.330 0.458 50 0 CCAARO O=C(NCCc1c[nH]c2ccccc12)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000040852572 388857546 /nfs/dbraw/zinc/85/75/46/388857546.db2.gz DMNKNYOHMMJVFR-BXUZGUMPSA-N 1 0 273.336 0.549 50 0 CCAARO COC(=O)[C@@H](C[NH2+]Cc1ccc(OC)cc1)[C@@H](C)O ZINC000039022874 388850942 /nfs/dbraw/zinc/85/09/42/388850942.db2.gz BHTXFDCKVRIWTI-MFKMUULPSA-N 1 0 267.325 0.955 50 0 CCAARO CN1CC[N@H+](CCC(=O)NC(N)=O)[C@@H](c2ccccc2)C1 ZINC000291441006 388921878 /nfs/dbraw/zinc/92/18/78/388921878.db2.gz KMVKIDMNGCBLEZ-CYBMUJFWSA-N 1 0 290.367 0.560 50 0 CCAARO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)N1CCCCC1 ZINC000072282370 388960450 /nfs/dbraw/zinc/96/04/50/388960450.db2.gz GQXARVLWXCJMGI-QWHCGFSZSA-N 1 0 287.429 0.886 50 0 CCAARO C[C@@H](C1CC1)N(C)S(=O)(=O)N1CC[N@@H+]2CCC[C@@H]2C1 ZINC000072277723 388960773 /nfs/dbraw/zinc/96/07/73/388960773.db2.gz KHNVWIXDRZWXDQ-WCQYABFASA-N 1 0 287.429 0.742 50 0 CCAARO O=C(CCc1cc2n(n1)CCC[NH2+]C2)N1CCSCC1 ZINC000072425027 388963470 /nfs/dbraw/zinc/96/34/70/388963470.db2.gz PSCNMPNPZNBCDX-UHFFFAOYSA-N 1 0 294.424 0.884 50 0 CCAARO CC[N@H+](C)[C@H]1CN(C(=O)CCc2scnc2C)C[C@@H]1O ZINC000072423175 388963941 /nfs/dbraw/zinc/96/39/41/388963941.db2.gz CQUADNYZIMIWAS-RYUDHWBXSA-N 1 0 297.424 0.908 50 0 CCAARO CCOC(=O)C1(NC(=O)CN2CCC[N@H+](C)CC2)CCC1 ZINC000065431941 388942560 /nfs/dbraw/zinc/94/25/60/388942560.db2.gz DUBDIQYTXOIQOY-UHFFFAOYSA-N 1 0 297.399 0.226 50 0 CCAARO C[N@H+](CC(=O)NC(N)=O)[C@H]1CCCN(c2ccccc2)C1 ZINC000081013941 389000020 /nfs/dbraw/zinc/00/00/20/389000020.db2.gz VCDICXMFGCOYSR-ZDUSSCGKSA-N 1 0 290.367 0.782 50 0 CCAARO COC[C@@H](C)S(=O)(=O)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000096427685 389060964 /nfs/dbraw/zinc/06/09/64/389060964.db2.gz SUTCERIFXUAJCP-MNOVXSKESA-N 1 0 276.402 0.425 50 0 CCAARO CCCNC(=O)[C@H](C)[NH2+][C@H]1CCCCC[C@@H]1C(N)=O ZINC000097165633 389067166 /nfs/dbraw/zinc/06/71/66/389067166.db2.gz KITPZUVBQFIAHX-SRVKXCTJSA-N 1 0 269.389 0.925 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CC(=O)N2CCCC[C@@H]2C)C[C@@H]1C ZINC000106869283 389094003 /nfs/dbraw/zinc/09/40/03/389094003.db2.gz SMFQJYIJCSYXBQ-KKUMJFAQSA-N 1 0 297.443 0.774 50 0 CCAARO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)c1cccc(N)n1 ZINC000094466899 389040643 /nfs/dbraw/zinc/04/06/43/389040643.db2.gz KZAMQODWGKBFSF-WDEREUQCSA-N 1 0 260.341 0.973 50 0 CCAARO C[C@@H](CS(C)(=O)=O)[NH2+]CCN1C[C@H](C)C[C@@H](C)C1 ZINC000095984940 389044178 /nfs/dbraw/zinc/04/41/78/389044178.db2.gz UHZFKLWWDNCKED-UPJWGTAASA-N 1 0 276.446 0.987 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)c2ccc3c(c2)OCC(=O)N3)C1 ZINC000195113484 389115469 /nfs/dbraw/zinc/11/54/69/389115469.db2.gz STELFMBSCURUCT-JTQLQIEISA-N 1 0 275.308 0.581 50 0 CCAARO CC(C)SCC[N@@H+]1CCCC[C@@H]1CNS(N)(=O)=O ZINC000328597624 389128558 /nfs/dbraw/zinc/12/85/58/389128558.db2.gz IEWKSRRMKPSPRM-LLVKDONJSA-N 1 0 295.474 0.776 50 0 CCAARO C[C@H]1CN(CC(O)C[N@@H+]2CCCO[C@@H](C)C2)CCCO1 ZINC000248717317 389249369 /nfs/dbraw/zinc/24/93/69/389249369.db2.gz CBLVTADOECZGGK-KBPBESRZSA-N 1 0 286.416 0.569 50 0 CCAARO CNC(=O)C(=O)NCC1CCN(c2cc[nH+]c(C)c2)CC1 ZINC000253402682 389268040 /nfs/dbraw/zinc/26/80/40/389268040.db2.gz ONTPITNVHKHLBG-UHFFFAOYSA-N 1 0 290.367 0.469 50 0 CCAARO COc1cc(NC(=O)N[C@@H]2CC[NH2+]C2(C)C)ncn1 ZINC000333147591 389405830 /nfs/dbraw/zinc/40/58/30/389405830.db2.gz MBONZRCLICZJOQ-MRVPVSSYSA-N 1 0 265.317 0.747 50 0 CCAARO COc1ccc(CCCNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1 ZINC000276682541 389527542 /nfs/dbraw/zinc/52/75/42/389527542.db2.gz TTXCULNRYFXUEA-TZMCWYRMSA-N 1 0 278.352 0.467 50 0 CCAARO Cc1nsc(N2CCN(C(=O)C[C@@H]3CCC[NH2+]3)CC2)n1 ZINC000178820444 389624320 /nfs/dbraw/zinc/62/43/20/389624320.db2.gz DBHYAGDNHHOIBO-NSHDSACASA-N 1 0 295.412 0.637 50 0 CCAARO C[C@H]1CN(C(=O)Cn2nnc3ccccc32)C[C@H](C)[NH2+]1 ZINC000179158233 389641571 /nfs/dbraw/zinc/64/15/71/389641571.db2.gz WMRDPFVOHXBPPE-QWRGUYRKSA-N 1 0 273.340 0.640 50 0 CCAARO C[C@H](C(=O)NCCCNc1cccnc1)[NH+](C)C ZINC000426428670 389666428 /nfs/dbraw/zinc/66/64/28/389666428.db2.gz ABJTUBYGFVLWMW-LLVKDONJSA-N 1 0 250.346 0.950 50 0 CCAARO C[C@@H](C(=O)NCCCNc1cccnc1)[NH+](C)C ZINC000426428671 389666565 /nfs/dbraw/zinc/66/65/65/389666565.db2.gz ABJTUBYGFVLWMW-NSHDSACASA-N 1 0 250.346 0.950 50 0 CCAARO C[C@H](C(=O)N(C)CCc1ncon1)[NH+]1CCCCC1 ZINC000426535872 389671857 /nfs/dbraw/zinc/67/18/57/389671857.db2.gz MGBWAARJYVKDPJ-LLVKDONJSA-N 1 0 266.345 0.945 50 0 CCAARO CC[N@@H+]1CCC[C@H](C(=O)NCCc2cc[nH]n2)C1 ZINC000426548899 389672673 /nfs/dbraw/zinc/67/26/73/389672673.db2.gz WLTNGUTYMSFFIC-NSHDSACASA-N 1 0 250.346 0.800 50 0 CCAARO COCc1noc(CNC(=O)[C@@H](C)[NH+]2CCCCC2)n1 ZINC000426612950 389674264 /nfs/dbraw/zinc/67/42/64/389674264.db2.gz SPEGNGJKKGIDAY-SNVBAGLBSA-N 1 0 282.344 0.707 50 0 CCAARO [NH3+]CCOc1ccc(F)cc1C(=O)NCCc1cn[nH]n1 ZINC000426667291 389676302 /nfs/dbraw/zinc/67/63/02/389676302.db2.gz AVZSZSMGJSAKBS-UHFFFAOYSA-N 1 0 293.302 0.254 50 0 CCAARO CN(CCCO)C(=O)Cn1nccc1[C@H]1CCC[NH2+]C1 ZINC000426684575 389677040 /nfs/dbraw/zinc/67/70/40/389677040.db2.gz WHKCHXWOPPSXEO-LBPRGKRZSA-N 1 0 280.372 0.191 50 0 CCAARO CC[C@H](CO)[NH+]1CCN(Cc2cn(C(C)(C)C)nn2)CC1 ZINC000191414405 130232916 /nfs/dbraw/zinc/23/29/16/130232916.db2.gz VDHILFVROWLQTG-CQSZACIVSA-N 1 0 295.431 0.922 50 0 CCAARO COC[C@@H]1CN(C(=O)[C@H]2Cc3ccccc3C[NH2+]2)CCO1 ZINC000269058965 132105856 /nfs/dbraw/zinc/10/58/56/132105856.db2.gz IXVOLUSSDXRIOT-LSDHHAIUSA-N 1 0 290.363 0.575 50 0 CCAARO CCOC[C@H](O)C[N@@H+]1CCCC[C@@H]1CN1CCOCC1 ZINC000075969063 286171428 /nfs/dbraw/zinc/17/14/28/286171428.db2.gz RVQZKEZYTGZOSQ-HUUCEWRRSA-N 1 0 286.416 0.571 50 0 CCAARO COc1ncc(C(=O)N2CCCC[C@@H]2[C@H](C)[NH3+])cn1 ZINC000408525453 286557554 /nfs/dbraw/zinc/55/75/54/286557554.db2.gz NJWDJHNTPHFQKB-GXSJLCMTSA-N 1 0 264.329 0.827 50 0 CCAARO C[C@@H]([NH2+]Cc1cncn1C)[C@H](C)N1CCOCC1 ZINC000105500320 287041862 /nfs/dbraw/zinc/04/18/62/287041862.db2.gz TZVCTZRHOJSOLQ-NEPJUHHUSA-N 1 0 252.362 0.619 50 0 CCAARO Cc1cccc(NC(=O)CN2CCN(C(N)=[NH2+])CC2)c1C ZINC000006590177 170216595 /nfs/dbraw/zinc/21/65/95/170216595.db2.gz UBTSJQPLZKOYDT-UHFFFAOYSA-N 1 0 289.383 0.753 50 0 CCAARO [NH3+]CCc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000011849348 170447017 /nfs/dbraw/zinc/44/70/17/170447017.db2.gz VJCNFLGKVLCIBB-UHFFFAOYSA-N 1 0 254.355 0.972 50 0 CCAARO COC[C@@H](C)[N@H+](C)Cc1cc(=O)n2nc(C)sc2n1 ZINC000048578130 411659872 /nfs/dbraw/zinc/65/98/72/411659872.db2.gz IRDIONZHIWCABC-MRVPVSSYSA-N 1 0 282.369 0.926 50 0 CCAARO CNC(=O)NC(=O)CN1CCC[N@@H+](C(C)(C)C)CC1 ZINC000049491806 411674687 /nfs/dbraw/zinc/67/46/87/411674687.db2.gz WOOMNWUCIUJYNK-UHFFFAOYSA-N 1 0 270.377 0.248 50 0 CCAARO COC(=O)CCc1nnc(NC(=O)[C@]2(C)CCC[NH2+]2)s1 ZINC000170050292 411731925 /nfs/dbraw/zinc/73/19/25/411731925.db2.gz OCVAJEUITLORDZ-LBPRGKRZSA-N 1 0 298.368 0.724 50 0 CCAARO Nc1nc(=O)cc(NCC2(C[NH+]3CCCC3)CC2)[nH]1 ZINC000584889727 411834388 /nfs/dbraw/zinc/83/43/88/411834388.db2.gz PEPPISTYKOXDJK-UHFFFAOYSA-N 1 0 263.345 1.052 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@H]1C[NH3+] ZINC000020182685 171045997 /nfs/dbraw/zinc/04/59/97/171045997.db2.gz UMMLMIGKQPBKLO-VIFPVBQESA-N 1 0 258.347 0.138 50 0 CCAARO C[NH+](C)CCNC(=O)[C@H]1CCN(c2ccc(F)cc2)C1=O ZINC000021642847 171317804 /nfs/dbraw/zinc/31/78/04/171317804.db2.gz YYPXDPFVTURMHU-CYBMUJFWSA-N 1 0 293.342 0.856 50 0 CCAARO Nc1nc2nc[nH]c2c(OCc2ccc(C[NH3+])cc2)n1 ZINC000022048557 171350629 /nfs/dbraw/zinc/35/06/29/171350629.db2.gz UINSGVKWAFJDPI-UHFFFAOYSA-N 1 0 270.296 0.973 50 0 in-vitro CCAARO CCNC(=O)C(=O)NCC1CC[NH+](C2CCCC2)CC1 ZINC000023127402 171413523 /nfs/dbraw/zinc/41/35/23/171413523.db2.gz ZMHLYYJEWOVHIA-UHFFFAOYSA-N 1 0 281.400 0.893 50 0 CCAARO O=C(NCc1cccnc1)c1[nH]nc2c1C[NH2+]CC2 ZINC000035933496 172425053 /nfs/dbraw/zinc/42/50/53/172425053.db2.gz SOEGIMPLXNPDMP-UHFFFAOYSA-N 1 0 257.297 0.380 50 0 CCAARO Cc1ccc(OCCN(C)C(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000037802339 173740553 /nfs/dbraw/zinc/74/05/53/173740553.db2.gz VZPFKAXKHIMUKK-GXTWGEPZSA-N 1 0 278.352 0.555 50 0 CCAARO C[NH+](C)CCCn1ccc2c(cnc3ccnn32)c1=O ZINC000040387516 174251945 /nfs/dbraw/zinc/25/19/45/174251945.db2.gz ALXJJJXUWDPVGI-UHFFFAOYSA-N 1 0 271.324 0.996 50 0 CCAARO CC(C)OC[C@H]([NH3+])C(=O)Nc1ccc(N(C)C)nc1 ZINC000662364602 414712202 /nfs/dbraw/zinc/71/22/02/414712202.db2.gz JDIYIEZHOILGEQ-NSHDSACASA-N 1 0 266.345 0.838 50 0 CCAARO O=C(NCCc1ccc(F)cc1)[C@@H]1C[NH2+]CCO1 ZINC000043707481 175100515 /nfs/dbraw/zinc/10/05/15/175100515.db2.gz DKXMPFCPCKSSKR-LBPRGKRZSA-N 1 0 252.289 0.473 50 0 CCAARO NC(=O)CC[NH+]1CCN(Cc2cn3ccccc3n2)CC1 ZINC000044907447 175275063 /nfs/dbraw/zinc/27/50/63/175275063.db2.gz VZNFINQZZJBPDF-UHFFFAOYSA-N 1 0 287.367 0.327 50 0 CCAARO CCN(CC)c1nc(N)cc(N2CCC[NH2+]CC2)n1 ZINC000065531037 175748234 /nfs/dbraw/zinc/74/82/34/175748234.db2.gz NOZCJEHKPPQWSP-UHFFFAOYSA-N 1 0 264.377 0.705 50 0 CCAARO C[C@@H](NC(=O)c1cn(C2CC[NH2+]CC2)nn1)[C@H]1CCCO1 ZINC000071215414 176086722 /nfs/dbraw/zinc/08/67/22/176086722.db2.gz JIIODNTUWJZWJO-ZWNOBZJWSA-N 1 0 293.371 0.500 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@@H]2CCC[NH2+]C2)cc1F ZINC000071397326 176150884 /nfs/dbraw/zinc/15/08/84/176150884.db2.gz IVHNRXIXNIYQTC-SECBINFHSA-N 1 0 288.344 0.865 50 0 CCAARO C[NH2+]CC(=O)NCCc1nc(=O)c2c(C)c(C)sc2[nH]1 ZINC000071752420 176260064 /nfs/dbraw/zinc/26/00/64/176260064.db2.gz VUZJVOBMYIJACZ-UHFFFAOYSA-N 1 0 294.380 0.480 50 0 CCAARO Cn1cc([C@H]2CCC[N@@H+]2CCC(=O)N2CCOCC2)cn1 ZINC000071797202 176264888 /nfs/dbraw/zinc/26/48/88/176264888.db2.gz GGXSPSSODSCLNZ-CQSZACIVSA-N 1 0 292.383 0.806 50 0 CCAARO C[C@H](O)C[NH+]1CCN(C[C@@H](O)c2ccc(F)cc2)CC1 ZINC000071877138 176286209 /nfs/dbraw/zinc/28/62/09/176286209.db2.gz BMLRLFOBCJYRPG-SWLSCSKDSA-N 1 0 282.359 0.858 50 0 CCAARO Cc1c[nH]c(CN(C)Cc2cc3n(n2)CC[NH2+]C3)n1 ZINC000072134362 176322173 /nfs/dbraw/zinc/32/21/73/176322173.db2.gz FFMNNSAPESDKAY-UHFFFAOYSA-N 1 0 260.345 0.650 50 0 CCAARO CCCc1cc(C(=O)NC[C@]2(O)CC[NH2+]C2)ccn1 ZINC000072151616 176327333 /nfs/dbraw/zinc/32/73/33/176327333.db2.gz XHJWPOVHEXOFAP-AWEZNQCLSA-N 1 0 263.341 0.488 50 0 CCAARO CC(C)c1cc(C(=O)NC[C@]2(O)CCC[NH2+]CC2)n(C)n1 ZINC000072163957 176330688 /nfs/dbraw/zinc/33/06/88/176330688.db2.gz KKFFHIHIMSWWLW-HNNXBMFYSA-N 1 0 294.399 0.778 50 0 CCAARO C[NH+](C)C[C@]1(O)CCN(C(=O)CCOc2ccccc2)C1 ZINC000072164489 176331013 /nfs/dbraw/zinc/33/10/13/176331013.db2.gz TYEXAODADOQOHN-MRXNPFEDSA-N 1 0 292.379 0.981 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)Cc1ccon1 ZINC000072300129 176364490 /nfs/dbraw/zinc/36/44/90/176364490.db2.gz GESBMRIWCITUBS-ZYHUDNBSSA-N 1 0 285.369 0.673 50 0 CCAARO O=c1[nH]cccc1-n1ccnc1-c1cc2n(n1)CCC[NH2+]C2 ZINC000072411954 176398910 /nfs/dbraw/zinc/39/89/10/176398910.db2.gz GMNKWJNALAZLDW-UHFFFAOYSA-N 1 0 296.334 0.917 50 0 CCAARO Cn1cnnc1C1CCN(C(=O)[C@H]2CC[C@@H]([NH3+])C2)CC1 ZINC000072480504 176407686 /nfs/dbraw/zinc/40/76/86/176407686.db2.gz RSNCGHVHRMVFFR-NWDGAFQWSA-N 1 0 277.372 0.649 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)c2cnn(C)c2)[C@H]1C[NH3+] ZINC000252117427 287359456 /nfs/dbraw/zinc/35/94/56/287359456.db2.gz IUKQBMWWIDSNML-KOLCDFICSA-N 1 0 272.374 0.168 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)c2cc[nH]c2)C1 ZINC000068385218 544447975 /nfs/dbraw/zinc/44/79/75/544447975.db2.gz IXACNKHTNUEVTB-NSHDSACASA-N 1 0 251.330 0.713 50 0 CCAARO CC[NH+]1CCN([C@@H]2CCN(CC(=O)OC(C)C)C2)CC1 ZINC000084789315 544492761 /nfs/dbraw/zinc/49/27/61/544492761.db2.gz FUDVWGIRVCGNDT-CQSZACIVSA-N 1 0 283.416 0.650 50 0 CCAARO Cc1cc(CC(=O)N2[C@H](C)C[N@@H+](C)C[C@@H]2C)[nH]n1 ZINC000095440469 544549273 /nfs/dbraw/zinc/54/92/73/544549273.db2.gz HGKUBQLIVHRHHM-PHIMTYICSA-N 1 0 250.346 0.812 50 0 CCAARO CC1(C)C[C@H]([NH2+]C[C@H]2CN3CCN2CC3)C(C)(C)O1 ZINC000090647266 544523898 /nfs/dbraw/zinc/52/38/98/544523898.db2.gz PRVPBCKBCQEKNS-STQMWFEESA-N 1 0 267.417 0.922 50 0 CCAARO O=C(Cn1cccc1)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+]1CCCC1 ZINC000222406341 544819343 /nfs/dbraw/zinc/81/93/43/544819343.db2.gz CDUIJOXUJDBYKE-SLBVQIDZSA-N 1 0 289.379 0.856 50 0 CCAARO NS(=O)(=O)N1CC[NH+]([C@H]2CCCc3ccccc32)CC1 ZINC000048571396 260200342 /nfs/dbraw/zinc/20/03/42/260200342.db2.gz FBYGBLNIWAPKGU-AWEZNQCLSA-N 1 0 295.408 0.885 50 0 CCAARO CC[C@@H]([NH3+])C(=O)N1C[C@@H](C)N(CCOC)[C@@H](C)C1 ZINC000152913919 261071463 /nfs/dbraw/zinc/07/14/63/261071463.db2.gz OOQNCYUPRVYFLY-GRYCIOLGSA-N 1 0 257.378 0.291 50 0 CCAARO Cn1c2c(ccn2C[NH+]2CCCCC2)c(=O)n(C)c1=O ZINC000071788811 274888065 /nfs/dbraw/zinc/88/80/65/274888065.db2.gz RJUVUDDORIMLIY-UHFFFAOYSA-N 1 0 276.340 0.482 50 0 CCAARO C[NH2+][C@@H]1CCCN(CC(=O)N(C)c2nccs2)C1 ZINC000261779156 277294991 /nfs/dbraw/zinc/29/49/91/277294991.db2.gz PAIHERLVFNYOFT-SNVBAGLBSA-N 1 0 268.386 0.790 50 0 CCAARO COC(=O)[C@@H](C)C[NH+]1CCN(c2ncccn2)CC1 ZINC000035133602 277337720 /nfs/dbraw/zinc/33/77/20/277337720.db2.gz UPBJYFCLFAUSGV-NSHDSACASA-N 1 0 264.329 0.408 50 0 CCAARO C[C@@H]1CN(C(=O)CSc2nc(N)cc(N)[nH+]2)C[C@H](C)O1 ZINC000013118048 278646319 /nfs/dbraw/zinc/64/63/19/278646319.db2.gz QIWZUQCTQIHTLQ-OCAPTIKFSA-N 1 0 297.384 0.369 50 0 CCAARO CCCNc1ncc(CN2CC[C@@](O)(C[NH+](C)C)C2)cn1 ZINC000072456545 278844053 /nfs/dbraw/zinc/84/40/53/278844053.db2.gz ORZUXTRYLNPWEZ-OAHLLOKOSA-N 1 0 293.415 0.797 50 0 CCAARO C[C@@H]1C[C@@H](N2CC[NH+](C[C@@H](O)C(C)(C)C)CC2)C(=O)O1 ZINC000229458394 278901906 /nfs/dbraw/zinc/90/19/06/278901906.db2.gz FQAKGBKNALVEGV-JHJVBQTASA-N 1 0 284.400 0.715 50 0 CCAARO C[C@H]1CCCN(S(=O)(=O)c2cccnc2)[C@@H]1C[NH3+] ZINC000070177207 279671662 /nfs/dbraw/zinc/67/16/62/279671662.db2.gz LOQVXMYLCLHXAP-CMPLNLGQSA-N 1 0 269.370 0.830 50 0 CCAARO C[C@@H]1CN(Cc2cc3n(n2)CC[NH2+]C3)C[C@H](C)O1 ZINC000072150293 288211947 /nfs/dbraw/zinc/21/19/47/288211947.db2.gz MBVSVYAIXMEMDY-PHIMTYICSA-N 1 0 250.346 0.596 50 0 CCAARO Cc1cc(N(C)C)nc(N2CC[NH+](C[C@@H](C)O)CC2)n1 ZINC000069700645 280537496 /nfs/dbraw/zinc/53/74/96/280537496.db2.gz SAUDRBCNFFVLJT-GFCCVEGCSA-N 1 0 279.388 0.354 50 0 CCAARO COC[C@H](O)C[N@@H+]1CCN(C)CC12CCCCC2 ZINC000110666515 293176852 /nfs/dbraw/zinc/17/68/52/293176852.db2.gz VXUXFWVITGYHSJ-CYBMUJFWSA-N 1 0 256.390 0.944 50 0 CCAARO CO[C@H]1[C@@H]2CC[C@H]1CN(C(=O)[C@@H]1CCC[NH2+]C1)C2 ZINC000534583212 328312536 /nfs/dbraw/zinc/31/25/36/328312536.db2.gz PQKZZXWNTAEIFK-NDBYEHHHSA-N 1 0 252.358 0.869 50 0 CCAARO Cc1cc(C)cc(CCC(=O)N[C@@H]2C[NH2+]C[C@H]2O)c1 ZINC000534588357 328316675 /nfs/dbraw/zinc/31/66/75/328316675.db2.gz LWODOHHMCJOLHX-ZIAGYGMSSA-N 1 0 262.353 0.685 50 0 CCAARO O=C(C[C@@H]1C[NH2+]CCO1)NCc1ccc2nsnc2c1 ZINC000534590077 328317900 /nfs/dbraw/zinc/31/79/00/328317900.db2.gz ZKOAEVMJOKWYIY-SNVBAGLBSA-N 1 0 292.364 0.686 50 0 CCAARO C[C@@H](CCNC(=O)CCc1cn[nH]c1)[NH+]1CCN(C)CC1 ZINC000534592222 328318616 /nfs/dbraw/zinc/31/86/16/328318616.db2.gz LXKNNBXDHDYKRC-ZDUSSCGKSA-N 1 0 293.415 0.485 50 0 CCAARO Cc1n[nH]c(CCC(=O)N2CC[NH2+]C[C@@H]2C)c1C ZINC000534646485 328329821 /nfs/dbraw/zinc/32/98/21/328329821.db2.gz AZWFWCYAOMHIFJ-VIFPVBQESA-N 1 0 250.346 0.779 50 0 CCAARO CN(C)c1nc(CNC(=O)[C@H]2C=CC[NH2+]2)cs1 ZINC000534631084 328331421 /nfs/dbraw/zinc/33/14/21/328331421.db2.gz HFWQDHDZEXKZJF-SECBINFHSA-N 1 0 252.343 0.353 50 0 CCAARO COCC1(C(=O)NCC[NH+]2CCC(CO)CC2)CCC1 ZINC000534653646 328338635 /nfs/dbraw/zinc/33/86/35/328338635.db2.gz HBOUOSUCIOXOMA-UHFFFAOYSA-N 1 0 284.400 0.624 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cccc2c1NCCC2 ZINC000534660450 328339307 /nfs/dbraw/zinc/33/93/07/328339307.db2.gz KOSCWVAUBUHDGS-STQMWFEESA-N 1 0 275.352 0.761 50 0 CCAARO COC[C@@H]1CCCN1C(=O)CN(C)C1CC[NH2+]CC1 ZINC000534666246 328345347 /nfs/dbraw/zinc/34/53/47/328345347.db2.gz OLLKMISIGVDLLM-ZDUSSCGKSA-N 1 0 269.389 0.308 50 0 CCAARO CNS(=O)(=O)CCCN1CC[NH+](CCC(C)C)CC1 ZINC000071909481 327106245 /nfs/dbraw/zinc/10/62/45/327106245.db2.gz ULBMHTUHXPXPGE-UHFFFAOYSA-N 1 0 291.461 0.589 50 0 CCAARO CN(C(=O)c1cn(Cc2ccccc2)nn1)[C@@H]1CC[NH2+]C1 ZINC000179088446 335472866 /nfs/dbraw/zinc/47/28/66/335472866.db2.gz SOTPMZNISAKKDW-CYBMUJFWSA-N 1 0 285.351 0.760 50 0 CCAARO CN1CCO[C@@H](CNC(=O)c2cccc3c2OCCO3)C1 ZINC000194600927 336031013 /nfs/dbraw/zinc/03/10/13/336031013.db2.gz NXJSFIOXBRFTJQ-NSHDSACASA-N 1 0 292.335 0.518 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N1CCOC2(CCOCC2)C1 ZINC000195554441 336056288 /nfs/dbraw/zinc/05/62/88/336056288.db2.gz JWRZATQMEYJERW-NSHDSACASA-N 1 0 256.346 0.378 50 0 CCAARO C[N@@H+]1CCC[C@H]1[C@@H]1CCCN1C(=O)CN1CSCC1=O ZINC000069536410 523853358 /nfs/dbraw/zinc/85/33/58/523853358.db2.gz MCYADWASOYUBAP-RYUDHWBXSA-N 1 0 297.424 0.605 50 0 CCAARO COc1ccccc1NC(=O)CN1CC[C@@H](C[NH3+])C1 ZINC000050247046 524594458 /nfs/dbraw/zinc/59/44/58/524594458.db2.gz RHXDISVQHPPTMJ-NSHDSACASA-N 1 0 263.341 0.914 50 0 CCAARO C[C@@](NC(=O)C[C@@H]1CCC[NH2+]1)(C(N)=O)c1ccccc1 ZINC000154092498 525753694 /nfs/dbraw/zinc/75/36/94/525753694.db2.gz FOUQGNOPKSPKBC-WFASDCNBSA-N 1 0 275.352 0.645 50 0 CCAARO Cc1cc(C(=O)NCCCC[NH+]2CCN(C)CC2)on1 ZINC000041361808 526266417 /nfs/dbraw/zinc/26/64/17/526266417.db2.gz FZZYTIRPARFREB-UHFFFAOYSA-N 1 0 280.372 0.740 50 0 CCAARO O=C1CCCN1C1CC[NH+](CCn2ccnc2)CC1 ZINC000161663539 526973830 /nfs/dbraw/zinc/97/38/30/526973830.db2.gz OXADBKKVUAXMNH-UHFFFAOYSA-N 1 0 262.357 0.970 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)[C@H](C)n2cncn2)C1 ZINC000106044721 528018133 /nfs/dbraw/zinc/01/81/33/528018133.db2.gz DPOCRVIKOJLKNY-QWHCGFSZSA-N 1 0 295.387 0.312 50 0 CCAARO C[N@@H+]1CC[C@H]2CC[C@@H](C1)N2C(=O)Cn1ccccc1=O ZINC000670447786 545235506 /nfs/dbraw/zinc/23/55/06/545235506.db2.gz HQNKLUMQBRMWMS-OLZOCXBDSA-N 1 0 275.352 0.543 50 0 CCAARO C[NH+](C)CCN1CC(=O)N[C@@H](C2CCCCC2)C1=O ZINC000670455113 545236485 /nfs/dbraw/zinc/23/64/85/545236485.db2.gz GYJPFAGKRDPWBA-ZDUSSCGKSA-N 1 0 267.373 0.455 50 0 CCAARO O=C1CCCN1CCN1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000670469372 545236900 /nfs/dbraw/zinc/23/69/00/545236900.db2.gz VUKNTZWNBGVHPH-KBPBESRZSA-N 1 0 281.400 0.140 50 0 CCAARO CCOc1ccnc(N2CCOC[C@H](C[NH+](C)C)C2)n1 ZINC000670447779 545235729 /nfs/dbraw/zinc/23/57/29/545235729.db2.gz KGUZTWNKFUBADH-GFCCVEGCSA-N 1 0 280.372 0.890 50 0 CCAARO CC1(C)CCC[N@@H+]([C@@H]2CS(=O)(=O)C[C@H]2O)CC1 ZINC000106897935 528939132 /nfs/dbraw/zinc/93/91/32/528939132.db2.gz YTVKUXUIYJYWFU-GHMZBOCLSA-N 1 0 261.387 0.656 50 0 CCAARO CC[NH+]1CCN(CC(=O)N[C@@H]2C=CCCC2)CC1 ZINC000343775026 535663317 /nfs/dbraw/zinc/66/33/17/535663317.db2.gz TYYAPYNTHOIPJD-CYBMUJFWSA-N 1 0 251.374 0.849 50 0 CCAARO Cc1cc(=O)n(CC[NH+](C)C[C@@H]2CCCCO2)c(=O)[nH]1 ZINC000253536681 566832388 /nfs/dbraw/zinc/83/23/88/566832388.db2.gz KMDKAHLSVIXRTM-LBPRGKRZSA-N 1 0 281.356 0.758 50 0 CCAARO CCCCCOCC(=O)N(C)CC[N@H+](C)CCO ZINC000888099707 614925252 /nfs/dbraw/zinc/92/52/52/614925252.db2.gz MFBPGODLCVVMGP-UHFFFAOYSA-N 1 0 260.378 0.576 50 0 CCAARO Cc1ncn(C)c1C(=O)NC[C@H]1CCC[N@H+](CCO)C1 ZINC000299764357 625660763 /nfs/dbraw/zinc/66/07/63/625660763.db2.gz UUNDCVJPDFEKTG-GFCCVEGCSA-N 1 0 280.372 0.163 50 0 CCAARO C[C@@H]1C[C@H](C[NH3+])CN1C(=O)Cn1c2ccccc2[nH]c1=O ZINC000262079696 631880272 /nfs/dbraw/zinc/88/02/72/631880272.db2.gz XMWFTCZMCNOPHC-GHMZBOCLSA-N 1 0 288.351 0.525 50 0 CCAARO [NH3+][C@@H](Cc1cnc[nH]1)C(=O)N1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 ZINC000071777170 638631580 /nfs/dbraw/zinc/63/15/80/638631580.db2.gz WGLDKDSFDZFSAV-DKUYFVBVSA-N 1 0 274.368 0.784 50 0 CCAARO [NH3+]CCC(=O)NC[C@H]1CCCCN1C[C@H](O)C(F)(F)F ZINC000864097546 645172984 /nfs/dbraw/zinc/17/29/84/645172984.db2.gz YZIUDWHFAKAFCW-ZJUUUORDSA-N 1 0 297.321 0.229 50 0 CCAARO [NH3+]CCC(=O)NC[C@@H]1CCCCN1C[C@H](O)C(F)(F)F ZINC000864097544 645173087 /nfs/dbraw/zinc/17/30/87/645173087.db2.gz YZIUDWHFAKAFCW-UWVGGRQHSA-N 1 0 297.321 0.229 50 0 CCAARO Nc1ncc(C[NH2+]C[C@@H]2CSCCS2)c(N)n1 ZINC000585118660 812634392 /nfs/dbraw/zinc/63/43/92/812634392.db2.gz XTDXIPLJOHCBQJ-MRVPVSSYSA-N 1 0 271.415 0.240 50 0 CCAARO C[C@H](C(=O)NCCn1ccnn1)[NH+]1CCCCC1 ZINC000426399371 812771200 /nfs/dbraw/zinc/77/12/00/812771200.db2.gz IFHAXNOUXGFCGB-LLVKDONJSA-N 1 0 251.334 0.269 50 0 CCAARO O=C(Cn1nccc1[C@H]1CCC[NH2+]C1)N1CCSCC1 ZINC000426596497 812859566 /nfs/dbraw/zinc/85/95/66/812859566.db2.gz MXAONWSELXXELX-LBPRGKRZSA-N 1 0 294.424 0.926 50 0 CCAARO Cc1noc(CSc2nnc(CC[NH3+])n2C)n1 ZINC000426359642 815673228 /nfs/dbraw/zinc/67/32/28/815673228.db2.gz OVLREMRNQSYVST-UHFFFAOYSA-N 1 0 254.319 0.300 50 0 CCAARO CCCS(=O)(=O)N1CCOC[C@H](C[NH+](C)C)C1 ZINC000822992434 821503050 /nfs/dbraw/zinc/50/30/50/821503050.db2.gz PJPNYPUHTBONHE-LLVKDONJSA-N 1 0 264.391 0.236 50 0 CCAARO CCS(=O)(=O)NC[C@@H](C)[NH2+]C1(C(N)=O)CCCCC1 ZINC000823412881 821518518 /nfs/dbraw/zinc/51/85/18/821518518.db2.gz YZEMEXKQUOOEFQ-SNVBAGLBSA-N 1 0 291.417 0.092 50 0 CCAARO COCCC(=O)NCC[C@@H](C)[NH+]1CCN(C)CC1 ZINC000824371967 821628929 /nfs/dbraw/zinc/62/89/29/821628929.db2.gz LIPXLMSXVBLYAN-GFCCVEGCSA-N 1 0 257.378 0.165 50 0 CCAARO COCCCn1cnnc1CN[C@H]1CCCOC1 ZINC000824396855 821628827 /nfs/dbraw/zinc/62/88/27/821628827.db2.gz DQGBIXILLDLURD-NSHDSACASA-N 1 0 254.334 0.583 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@@H](C(=O)N2CCC(F)(F)CC2)C1 ZINC000826838838 821674838 /nfs/dbraw/zinc/67/48/38/821674838.db2.gz VGDBWMMMMSSAKT-SNVBAGLBSA-N 1 0 289.326 0.441 50 0 CCAARO Cc1nccn1CC(=O)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000827861487 821702080 /nfs/dbraw/zinc/70/20/80/821702080.db2.gz LVSWDYKKLCKUNB-STQMWFEESA-N 1 0 278.356 0.171 50 0 CCAARO COC(C)(C)C(=O)NCCC[N@@H+]1CCCC[C@@H]1CO ZINC000828710765 821810855 /nfs/dbraw/zinc/81/08/55/821810855.db2.gz CJUGQQIIRIGXOS-GFCCVEGCSA-N 1 0 272.389 0.765 50 0 CCAARO O=C(NCCC[N@H+]1CCCC[C@@H]1CO)[C@H]1CC[C@@H](O)CC1 ZINC000828710833 821811567 /nfs/dbraw/zinc/81/15/67/821811567.db2.gz MASPJPYDPUWXHH-KFWWJZLASA-N 1 0 298.427 0.891 50 0 CCAARO O=C(NCCc1ccccn1)C1C[NH+]([C@H]2CCOC2)C1 ZINC000585121335 839609639 /nfs/dbraw/zinc/60/96/39/839609639.db2.gz MNMWJBRXZKVQQR-AWEZNQCLSA-N 1 0 275.352 0.461 50 0 CCAARO CC[N@H+]1[C@H](C)CN(C(=O)[C@@]2(C)CCC(=O)NC2)C[C@@H]1C ZINC000585127115 839615101 /nfs/dbraw/zinc/61/51/01/839615101.db2.gz QHLYIOVGKKVREW-ZOWXZIJZSA-N 1 0 281.400 0.844 50 0 CCAARO Cc1n[nH]c(C)c1CC(=O)N1CC([NH+]2CCCC2)C1 ZINC000585130993 839618502 /nfs/dbraw/zinc/61/85/02/839618502.db2.gz IKSXDEGHWPNEDQ-UHFFFAOYSA-N 1 0 262.357 0.876 50 0 CCAARO NC(=O)c1ccnc(NCC[N@@H+]2CCC[C@@H](CO)C2)c1 ZINC000952871966 841578214 /nfs/dbraw/zinc/57/82/14/841578214.db2.gz FEXRMYXPKTXHLF-LLVKDONJSA-N 1 0 278.356 0.297 50 0 CCAARO NC(=O)c1cncc(-c2cccc3c2O[C@H](C[NH3+])C3)n1 ZINC000067804729 853867808 /nfs/dbraw/zinc/86/78/08/853867808.db2.gz RWBDMWVBBIQJIN-VIFPVBQESA-N 1 0 270.292 0.505 50 0 CCAARO CN(CC[N@H+](C)C1CCCC1)C(=O)c1ncc[nH]c1=O ZINC001506397095 894841553 /nfs/dbraw/zinc/84/15/53/894841553.db2.gz PIHXYMQBQWWMOD-UHFFFAOYSA-N 1 0 278.356 0.716 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N1CC[NH2+]C[C@H]1C ZINC000124339766 187133249 /nfs/dbraw/zinc/13/32/49/187133249.db2.gz VPEYZNYFLJYHCU-SECBINFHSA-N 1 0 266.345 0.236 50 0 CCAARO O[C@@H](Cn1cnnc1)C[N@@H+]1CCc2ccccc2C1 ZINC000096484676 230381075 /nfs/dbraw/zinc/38/10/75/230381075.db2.gz NQEHBTVJKZILNJ-CQSZACIVSA-N 1 0 258.325 0.697 50 0 CCAARO OC[C@@]1([NH2+]CCN2CCOCC2)CCc2ccccc21 ZINC000096487480 230381963 /nfs/dbraw/zinc/38/19/63/230381963.db2.gz TYYFQRFFRUJGLT-INIZCTEOSA-N 1 0 276.380 0.742 50 0 CCAARO CN1C(=O)N(CCCn2ccnc2)C(=O)C12CC[NH2+]CC2 ZINC000095528911 185005142 /nfs/dbraw/zinc/00/51/42/185005142.db2.gz JPXZUWANGXBBOW-UHFFFAOYSA-N 1 0 291.355 0.289 50 0 CCAARO [NH3+]CC1(NS(=O)(=O)c2cccc3nonc32)CCCC1 ZINC000095972632 185049203 /nfs/dbraw/zinc/04/92/03/185049203.db2.gz NYJAHNYNZOCRQQ-UHFFFAOYSA-N 1 0 296.352 0.773 50 0 CCAARO CC[C@@H](CO)[NH+]1CCN(C(=O)Cc2ccccc2O)CC1 ZINC000095977880 185051670 /nfs/dbraw/zinc/05/16/70/185051670.db2.gz RQPCAKPNWXUISE-AWEZNQCLSA-N 1 0 292.379 0.850 50 0 CCAARO Cc1nc(S(=O)(=O)N[C@H]2CC[NH2+]C[C@@H]2C)cn1C ZINC000094345654 349567893 /nfs/dbraw/zinc/56/78/93/349567893.db2.gz VDTYMJZPXWTSFJ-WPRPVWTQSA-N 1 0 272.374 0.005 50 0 CCAARO O=C1[C@H](N2CC[NH2+]CC2)CCCN1CC(F)(F)F ZINC000095348355 349601656 /nfs/dbraw/zinc/60/16/56/349601656.db2.gz XLAGMVOBCZQMBA-SECBINFHSA-N 1 0 265.279 0.445 50 0 CCAARO CN(CC1CCC1)C(=O)NCCC[N@@H+]1CCC[C@H]1C(N)=O ZINC000095395177 349607291 /nfs/dbraw/zinc/60/72/91/349607291.db2.gz DGQSTMXCCFMRQM-ZDUSSCGKSA-N 1 0 296.415 0.768 50 0 CCAARO C[C@@H](C(=O)NCC(=O)Nc1cn[nH]c1)[NH+]1CCCCCC1 ZINC000095404157 349607971 /nfs/dbraw/zinc/60/79/71/349607971.db2.gz WTLGHFQLYUQOPI-NSHDSACASA-N 1 0 293.371 0.729 50 0 CCAARO CCOC(C[N@@H+]1C[C@H]2OCCN(C)[C@@H]2C1)OCC ZINC000097161672 349631247 /nfs/dbraw/zinc/63/12/47/349631247.db2.gz ASAGKKBKOXBURC-VXGBXAGGSA-N 1 0 258.362 0.400 50 0 CCAARO CC[N@@H+]1CCC[C@H](Nc2ncnc3c2cnn3CCO)C1 ZINC000097200372 349633523 /nfs/dbraw/zinc/63/35/23/349633523.db2.gz ZPMNPGRIRKAMHS-NSHDSACASA-N 1 0 290.371 0.715 50 0 CCAARO C[C@@H](C(=O)N1CCOCC1)[NH+]1CCC(c2cn[nH]c2)CC1 ZINC000097203198 349633780 /nfs/dbraw/zinc/63/37/80/349633780.db2.gz IVWKPADIPBNCIV-LBPRGKRZSA-N 1 0 292.383 0.836 50 0 CCAARO O=C(NCC[C@@H]1CCC[NH2+]1)c1ccn2cnnc2c1 ZINC000097499445 349642387 /nfs/dbraw/zinc/64/23/87/349642387.db2.gz WUMVNNLGZZJCKH-NSHDSACASA-N 1 0 259.313 0.601 50 0 CCAARO c1nnc2nccc(N3CC[NH+](C[C@H]4CCOC4)CC3)n12 ZINC000097529108 349643179 /nfs/dbraw/zinc/64/31/79/349643179.db2.gz CUGQVGHJTRFSMJ-GFCCVEGCSA-N 1 0 288.355 0.283 50 0 CCAARO O=C(Nc1cccc(-n2cnnc2)c1)N[C@@H]1CC[NH2+]C1 ZINC000097602140 349644722 /nfs/dbraw/zinc/64/47/22/349644722.db2.gz ZVIFGXIVSZOBRO-LLVKDONJSA-N 1 0 272.312 0.751 50 0 CCAARO NC(=O)c1cc[n+](COCN2C=CC=C/C2=C/N=O)cc1 ZINC000100471580 349657906 /nfs/dbraw/zinc/65/79/06/349657906.db2.gz FJZDLOMCEPUCII-LCYFTJDESA-O 1 0 287.299 0.998 50 0 investigational CCAARO C[NH+](C)CCCNc1c(=O)c(=O)c1NCc1cccnc1 ZINC000101681977 349668508 /nfs/dbraw/zinc/66/85/08/349668508.db2.gz BOXUZIYFBTXQMO-UHFFFAOYSA-N 1 0 288.351 0.653 50 0 CCAARO C[NH2+]C[C@@H]1CCCN(Cc2nccn2CCOC)C1 ZINC000097743189 529988494 /nfs/dbraw/zinc/98/84/94/529988494.db2.gz RIKMMRSUWXRSGK-ZDUSSCGKSA-N 1 0 266.389 0.961 50 0 CCAARO Cn1cc(C2CC[NH+](CC(=O)N3CCOCC3)CC2)cn1 ZINC000097203080 185563423 /nfs/dbraw/zinc/56/34/23/185563423.db2.gz MRQFBJPRKDNMMJ-UHFFFAOYSA-N 1 0 292.383 0.458 50 0 CCAARO CN1CCN(C(=O)C[N@@H+]2CC[C@@]3(O)CCCC[C@H]3C2)CC1 ZINC000250362846 137001067 /nfs/dbraw/zinc/00/10/67/137001067.db2.gz DKTHRJHOSJVNSZ-HOCLYGCPSA-N 1 0 295.427 0.387 50 0 CCAARO C[C@H](OC[C@@H]1CCCO1)C(=O)NCC1=CC[NH2+]CC1 ZINC000263160812 137059025 /nfs/dbraw/zinc/05/90/25/137059025.db2.gz YQPXKYKJRCDBBA-AAEUAGOBSA-N 1 0 268.357 0.606 50 0 CCAARO CC[N@H+](C)CCNS(=O)(=O)CC[C@@H](C)CCOC ZINC000253429243 352535614 /nfs/dbraw/zinc/53/56/14/352535614.db2.gz MKUHYOPOQUXXHT-LBPRGKRZSA-N 1 0 280.434 0.920 50 0 CCAARO CC(C)[NH+]1CCN(c2nc3ncnc(N)c3[nH]2)CC1 ZINC000000227258 347942385 /nfs/dbraw/zinc/94/23/85/347942385.db2.gz FCSJSETWIGBAEJ-UHFFFAOYSA-N 1 0 261.333 0.466 50 0 biogenic CCAARO Cc1cccc(N2CC[NH+](CCC(=O)NC(N)=O)CC2)c1 ZINC000012542226 348019272 /nfs/dbraw/zinc/01/92/72/348019272.db2.gz YUNYZLUPGKBNAH-UHFFFAOYSA-N 1 0 290.367 0.702 50 0 CCAARO COc1ccc(C[NH2+][C@@H]2CCS(=O)(=O)C2)cc1 ZINC000003333295 347981085 /nfs/dbraw/zinc/98/10/85/347981085.db2.gz ZCTMYCMIAGDAIV-LLVKDONJSA-N 1 0 255.339 0.972 50 0 CCAARO COc1ccccc1OCC(=O)N1CCC[NH2+]CC1 ZINC000019679990 348066582 /nfs/dbraw/zinc/06/65/82/348066582.db2.gz CINDWMRCZVVYEU-UHFFFAOYSA-N 1 0 264.325 0.896 50 0 CCAARO C[C@H](CCn1cccn1)NC(=O)[C@@H]1C[N@H+](C)CC[C@H]1O ZINC000019841970 348071650 /nfs/dbraw/zinc/07/16/50/348071650.db2.gz NNAWZUUCYWWRDY-JHJVBQTASA-N 1 0 280.372 0.091 50 0 CCAARO CCNc1nc(N2CC[NH+](CC)CC2)nc2c1cnn2C ZINC000021929873 348079726 /nfs/dbraw/zinc/07/97/26/348079726.db2.gz LRPHDZPLZYAUGL-UHFFFAOYSA-N 1 0 289.387 0.937 50 0 CCAARO Cc1cc(N2CC[NH+](CCC(N)=O)CC2)nc(C(C)C)n1 ZINC000025694121 348090801 /nfs/dbraw/zinc/09/08/01/348090801.db2.gz ILJKTVGIWZIKPH-UHFFFAOYSA-N 1 0 291.399 0.906 50 0 CCAARO CC[NH2+]Cc1cc(OC)c(OCC(N)=O)c(OC)c1 ZINC000027394430 348098287 /nfs/dbraw/zinc/09/82/87/348098287.db2.gz TYWKFDOUAIIOJY-UHFFFAOYSA-N 1 0 268.313 0.677 50 0 CCAARO CCOC(=O)[C@@H]1CCCN(C(=O)n2cc[n+](C)c2)C1 ZINC000032628703 348135846 /nfs/dbraw/zinc/13/58/46/348135846.db2.gz FNRKYZYCIVQTRS-LLVKDONJSA-N 1 0 266.321 0.556 50 0 CCAARO CC(C)[NH2+]C[C@@H](O)CN1C(=O)COc2ccccc21 ZINC000036950795 348174965 /nfs/dbraw/zinc/17/49/65/348174965.db2.gz HRTACSWYUYQKBT-LLVKDONJSA-N 1 0 264.325 0.771 50 0 CCAARO C[C@H](NC(=O)C1([NH3+])CCCC1)c1nnc2n1CCC2 ZINC000037616271 348192865 /nfs/dbraw/zinc/19/28/65/348192865.db2.gz JJWIZEXAVUNRKC-VIFPVBQESA-N 1 0 263.345 0.673 50 0 CCAARO O=C(NCc1nc2ccccc2s1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000040810042 348242778 /nfs/dbraw/zinc/24/27/78/348242778.db2.gz WZUNPAVSYDHTSI-SCZZXKLOSA-N 1 0 277.349 0.635 50 0 CCAARO CCOc1ccccc1N1CCN(C(=O)C[NH3+])CC1 ZINC000040858938 348245387 /nfs/dbraw/zinc/24/53/87/348245387.db2.gz GAKGADBUIOMUOI-UHFFFAOYSA-N 1 0 263.341 0.693 50 0 CCAARO O=C(COC[C@H]1CCCCO1)N1CCC[NH2+]CC1 ZINC000042355033 348275804 /nfs/dbraw/zinc/27/58/04/348275804.db2.gz CNSGWOINHZVNOF-GFCCVEGCSA-N 1 0 256.346 0.394 50 0 CCAARO CC[C@H](C)[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(N)=O ZINC000043760834 348314407 /nfs/dbraw/zinc/31/44/07/348314407.db2.gz GBVAMMGFBVZXEA-CYZMBNFOSA-N 1 0 277.368 0.573 50 0 CCAARO COc1ccc(C(=O)N2CC[C@H]([NH3+])C2)c(OC)c1 ZINC000050228840 348471494 /nfs/dbraw/zinc/47/14/94/348471494.db2.gz IPZSKYXLHWFPMZ-VIFPVBQESA-N 1 0 250.298 0.877 50 0 CCAARO [NH3+]C[C@H]1CCN(C(=O)c2cccc3c2OCCO3)C1 ZINC000050245790 348471998 /nfs/dbraw/zinc/47/19/98/348471998.db2.gz HWEYBAMKIQPCSJ-SNVBAGLBSA-N 1 0 262.309 0.879 50 0 CCAARO O=C(CC[NH+]1CCCCCCC1)N1CNC(=O)C1 ZINC000055414552 348577964 /nfs/dbraw/zinc/57/79/64/348577964.db2.gz YKHGSKZPILFRIQ-UHFFFAOYSA-N 1 0 253.346 0.559 50 0 CCAARO CCn1nc(C)c(C[N@H+](CC)C[C@H](O)CO)c1C ZINC000055183254 348571983 /nfs/dbraw/zinc/57/19/83/348571983.db2.gz KVKBUIMJLHLAGT-LBPRGKRZSA-N 1 0 255.362 0.695 50 0 CCAARO CN(Cc1ccccc1)C[C@@H](O)C[N@@H+]1CCC[C@H](O)C1 ZINC000058159296 348621954 /nfs/dbraw/zinc/62/19/54/348621954.db2.gz IRFGNEMDWWWVJJ-JKSUJKDBSA-N 1 0 278.396 0.936 50 0 CCAARO Cc1nnc(NC(=O)NC[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)s1 ZINC000058195734 348622315 /nfs/dbraw/zinc/62/23/15/348622315.db2.gz DIGSFBBZWDVKBF-NXEZZACHSA-N 1 0 297.384 0.831 50 0 CCAARO COc1ccc(Cl)cc1-n1c(CC[NH3+])n[nH]c1=O ZINC000065421245 348715074 /nfs/dbraw/zinc/71/50/74/348715074.db2.gz ZAVBYBDYEPQKCI-UHFFFAOYSA-N 1 0 268.704 0.724 50 0 CCAARO C[C@H](CNC(=O)NCc1cc[nH]n1)[NH+]1CCCC1 ZINC000065451738 348716419 /nfs/dbraw/zinc/71/64/19/348716419.db2.gz IGQCOFJHPXFEAO-SNVBAGLBSA-N 1 0 251.334 0.693 50 0 CCAARO COc1ccc(-n2c(C[NH3+])n[nH]c2=O)cc1Cl ZINC000065469892 348717963 /nfs/dbraw/zinc/71/79/63/348717963.db2.gz XKHLVQYQNSDFBP-UHFFFAOYSA-N 1 0 254.677 0.681 50 0 CCAARO CNc1ccnc(N2CC[NH+](CCCCO)CC2)n1 ZINC000065468745 348718125 /nfs/dbraw/zinc/71/81/25/348718125.db2.gz ZXFCRCZUJZEHMV-UHFFFAOYSA-N 1 0 265.361 0.413 50 0 CCAARO CN1CC[C@@H](C(=O)N2CCCC[C@@H]2C[NH+](C)C)CC1=O ZINC000065467060 348718798 /nfs/dbraw/zinc/71/87/98/348718798.db2.gz BLQGMVFOERCOEM-CHWSQXEVSA-N 1 0 281.400 0.798 50 0 CCAARO Cc1cc(C)n(C[C@@H](C)[NH2+]CC(=O)Nc2cnccn2)n1 ZINC000065494535 348719762 /nfs/dbraw/zinc/71/97/62/348719762.db2.gz GJUHGOYSHHPRKT-LLVKDONJSA-N 1 0 288.355 0.907 50 0 CCAARO CCOC(=O)C1=C(C[N@H+](CC2CC2)C2CC2)NC(=O)NC1 ZINC000065541549 348720925 /nfs/dbraw/zinc/72/09/25/348720925.db2.gz FVISMNVEBHFKOM-UHFFFAOYSA-N 1 0 293.367 0.991 50 0 CCAARO O=C1NCCCC[C@@H]1NC[C@]1(O)CCC[N@@H+]2CCCC[C@@H]21 ZINC000063856683 348694343 /nfs/dbraw/zinc/69/43/43/348694343.db2.gz CCZYFSQNMAOOQP-SQWLQELKSA-N 1 0 295.427 0.624 50 0 CCAARO COc1ccc(-n2c(CC[NH3+])n[nH]c2=O)cc1OC ZINC000067434024 348773604 /nfs/dbraw/zinc/77/36/04/348773604.db2.gz VIYALWSTVVHBGH-UHFFFAOYSA-N 1 0 264.285 0.079 50 0 CCAARO NC(=O)C(=O)NC[C@H]1CC[N@H+](Cc2ccccc2F)C1 ZINC000067739998 348783113 /nfs/dbraw/zinc/78/31/13/348783113.db2.gz ZTGPEHVOVMTDCX-SNVBAGLBSA-N 1 0 279.315 0.249 50 0 CCAARO C[NH+](C)C1(CNC(=O)CCN2CCCC2=O)CCCC1 ZINC000068106819 348799278 /nfs/dbraw/zinc/79/92/78/348799278.db2.gz CUOSTFJOFXZQNN-UHFFFAOYSA-N 1 0 281.400 0.990 50 0 CCAARO CC(=O)N1CCC(C[NH+]2CCN(C(C)=O)CC2)CC1 ZINC000068455025 348810751 /nfs/dbraw/zinc/81/07/51/348810751.db2.gz DSRNOHIBCUSLQZ-UHFFFAOYSA-N 1 0 267.373 0.409 50 0 CCAARO CCN(CC)S(=O)(=O)NCC[N@@H+]1CCC[C@H](C)C1 ZINC000069418994 348844904 /nfs/dbraw/zinc/84/49/04/348844904.db2.gz JNVLCGFMXIZIFK-LBPRGKRZSA-N 1 0 277.434 0.895 50 0 CCAARO Cn1cc(C[NH2+][C@H]2CCCN(c3cccnn3)C2)cn1 ZINC000069775359 348860433 /nfs/dbraw/zinc/86/04/33/348860433.db2.gz DCCITGKLNBHXPH-ZDUSSCGKSA-N 1 0 272.356 0.969 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CCN2C(=O)NC(C)(C)C2=O)c1 ZINC000069778966 348860441 /nfs/dbraw/zinc/86/04/41/348860441.db2.gz IVWGKDWVSVAVKS-NSHDSACASA-N 1 0 293.371 0.500 50 0 CCAARO CC(C)c1nnc2n1CCN(C(=O)C[N@H+](C)C1CC1)C2 ZINC000069772149 348860601 /nfs/dbraw/zinc/86/06/01/348860601.db2.gz HCAIJLJWGHWUNX-UHFFFAOYSA-N 1 0 277.372 0.838 50 0 CCAARO CCc1nc(CN2CCO[C@H](C[NH+](C)C)C2)no1 ZINC000069815906 348862678 /nfs/dbraw/zinc/86/26/78/348862678.db2.gz TVVDOHBLIPNCAJ-SNVBAGLBSA-N 1 0 254.334 0.394 50 0 CCAARO CC[C@@H]1CN(CCN2CCCC2=O)CC[N@@H+]1CCOC ZINC000069840639 348863513 /nfs/dbraw/zinc/86/35/13/348863513.db2.gz RWAASFFVVORXTC-CQSZACIVSA-N 1 0 283.416 0.651 50 0 CCAARO Cc1cnn(CC[NH2+][C@@H](C)C(=O)NC[C@@H]2CCCO2)c1 ZINC000069951329 348868275 /nfs/dbraw/zinc/86/82/75/348868275.db2.gz XVNNPWRXONBWRW-STQMWFEESA-N 1 0 280.372 0.465 50 0 CCAARO COCC[N@H+](CCNC(=O)N1C[C@@H](C)O[C@@H](C)C1)C1CC1 ZINC000071796311 348911775 /nfs/dbraw/zinc/91/17/75/348911775.db2.gz WOBYOLQLHIFABK-BETUJISGSA-N 1 0 299.415 0.916 50 0 CCAARO CC1CC[NH+](C[C@H](O)CN2CC(n3cccn3)C2)CC1 ZINC000072254015 348916990 /nfs/dbraw/zinc/91/69/90/348916990.db2.gz BRWQZLPYPGXCRT-HNNXBMFYSA-N 1 0 278.400 0.833 50 0 CCAARO Cc1nnc([C@@H]2CN(C(=O)C[N@@H+](C)C3CC3)CCO2)[nH]1 ZINC000072300375 348920270 /nfs/dbraw/zinc/92/02/70/348920270.db2.gz ATXINCWCEIJOAO-NSHDSACASA-N 1 0 279.344 0.107 50 0 CCAARO Cc1ccc(C(=O)NCCNc2cc[nH+]cc2)c(=O)[nH]1 ZINC000075121744 349022370 /nfs/dbraw/zinc/02/23/70/349022370.db2.gz ZATHYDMRKTXGMG-UHFFFAOYSA-N 1 0 272.308 0.920 50 0 CCAARO C[C@@H]([NH2+]CCCS(N)(=O)=O)[C@@H](C)n1cccn1 ZINC000078789642 349153025 /nfs/dbraw/zinc/15/30/25/349153025.db2.gz BLKGFFWQBGQNPE-NXEZZACHSA-N 1 0 260.363 0.101 50 0 CCAARO O=C(CN1CCSC1=O)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000089598182 349395772 /nfs/dbraw/zinc/39/57/72/349395772.db2.gz IGJJRSPVFQPSPH-JTQLQIEISA-N 1 0 283.397 0.756 50 0 CCAARO CC(C)(C)C[NH2+]CCS(=O)(=O)N1CCOCC1 ZINC000089643047 349397072 /nfs/dbraw/zinc/39/70/72/349397072.db2.gz OMCFZAUPHKAVLR-UHFFFAOYSA-N 1 0 264.391 0.284 50 0 CCAARO CC[C@H]1CN(S(C)(=O)=O)CC[C@@H]1[NH2+]Cc1cnc[nH]1 ZINC000089949146 349415651 /nfs/dbraw/zinc/41/56/51/349415651.db2.gz OHQDQSNFBKQDAM-JQWIXIFHSA-N 1 0 286.401 0.559 50 0 CCAARO c1cn(CC[NH+]2CCN(c3cnccn3)CC2)cn1 ZINC000122609732 350067184 /nfs/dbraw/zinc/06/71/84/350067184.db2.gz ORCHZSNDRDWUEJ-UHFFFAOYSA-N 1 0 258.329 0.495 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CN(C(=O)c2ccco2)C[C@@H]1CO ZINC000091350591 180137773 /nfs/dbraw/zinc/13/77/73/180137773.db2.gz AWRJFGSDSKILRF-CHWSQXEVSA-N 1 0 296.367 0.538 50 0 CCAARO Cc1nonc1CC(=O)N1C[C@H]([NH3+])[C@@H](C2CC2)C1 ZINC000091626267 180210489 /nfs/dbraw/zinc/21/04/89/180210489.db2.gz OKJFHHRYWBGELG-ZJUUUORDSA-N 1 0 250.302 0.116 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CN(C(=O)C=C(C)C)C[C@@H]1CO ZINC000091645111 180214747 /nfs/dbraw/zinc/21/47/47/180214747.db2.gz CEXUCIZGDRPJAH-ZIAGYGMSSA-N 1 0 284.400 0.598 50 0 CCAARO COCC(=O)N1C[C@H](CO)[C@H](C[NH+]2CCCCC2)C1 ZINC000091694100 180228743 /nfs/dbraw/zinc/22/87/43/180228743.db2.gz MTWRGAGDBMYMIB-CHWSQXEVSA-N 1 0 270.373 0.186 50 0 CCAARO C[N@@H+]1CCCCC[C@H]1C(=O)NCCSc1nc[nH]n1 ZINC000091725687 180241565 /nfs/dbraw/zinc/24/15/65/180241565.db2.gz VOVPMTVLVGBQSK-JTQLQIEISA-N 1 0 283.401 0.887 50 0 CCAARO Nc1nc(NC[C@H]2CCS(=O)(=O)C2)c2c([nH+]1)CCCC2 ZINC000091746185 180245366 /nfs/dbraw/zinc/24/53/66/180245366.db2.gz XKGLYXCPLMSZKC-SECBINFHSA-N 1 0 296.396 0.784 50 0 CCAARO CCc1[nH+]c(N)nc(NCCN2CCOC2=O)c1C ZINC000091950676 180291287 /nfs/dbraw/zinc/29/12/87/180291287.db2.gz DBGHIQVKVGQCDJ-UHFFFAOYSA-N 1 0 265.317 0.794 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2ccccc2-n2cnnn2)C1 ZINC000133317516 350331795 /nfs/dbraw/zinc/33/17/95/350331795.db2.gz SNMQOTDQPIDSFC-LLVKDONJSA-N 1 0 286.339 0.486 50 0 CCAARO CC[N@H+](C)C[C@@H]1CN(C(=O)c2ccc(CO)o2)C[C@@H]1CO ZINC000092037945 180310386 /nfs/dbraw/zinc/31/03/86/180310386.db2.gz XSGYBZNAAGNBEG-VXGBXAGGSA-N 1 0 296.367 0.404 50 0 CCAARO C[C@H]([NH2+]C[C@@H](O)Cn1cccn1)[C@H](C)n1cccn1 ZINC000107049228 186156773 /nfs/dbraw/zinc/15/67/73/186156773.db2.gz MGBBMEWKIUOFDB-RWMBFGLXSA-N 1 0 263.345 0.680 50 0 CCAARO Cn1cc(S(=O)(=O)N[C@H]2CCC[C@H]2C[NH3+])nc1Cl ZINC000170684829 350852566 /nfs/dbraw/zinc/85/25/66/350852566.db2.gz KKHORIGWHQUWRL-YUMQZZPRSA-N 1 0 292.792 0.479 50 0 CCAARO CCOC(=O)[C@H]1[C@H]([NH3+])CCN1C(=O)OC(C)(C)C ZINC000170689178 350852647 /nfs/dbraw/zinc/85/26/47/350852647.db2.gz OPTQHFDIQOZOIL-RKDXNWHRSA-N 1 0 258.318 0.886 50 0 CCAARO O=C(COC1CC[NH2+]CC1)N1CCO[C@H]2CCCC[C@H]21 ZINC000111796388 186458526 /nfs/dbraw/zinc/45/85/26/186458526.db2.gz SGZTWRNAUWVAMP-KGLIPLIRSA-N 1 0 282.384 0.925 50 0 CCAARO C[NH2+]C[C@@H](C)CNS(=O)(=O)C[C@H]1CCCCO1 ZINC000178955189 351254862 /nfs/dbraw/zinc/25/48/62/351254862.db2.gz BWBZPHLOZNOYDS-GHMZBOCLSA-N 1 0 264.391 0.330 50 0 CCAARO Cc1sc2ncc(C(=O)N3CC[NH2+]CC3)c(=O)n2c1C ZINC000181345002 351313649 /nfs/dbraw/zinc/31/36/49/351313649.db2.gz TVDCWIUYPOBYJH-UHFFFAOYSA-N 1 0 292.364 0.418 50 0 CCAARO CCCS(=O)(=O)NC1CC[NH+](C[C@@H](C)OC)CC1 ZINC000182062421 351346666 /nfs/dbraw/zinc/34/66/66/351346666.db2.gz LRPAAUWRZZKGRN-LLVKDONJSA-N 1 0 278.418 0.815 50 0 CCAARO COc1ccnc(NCC[N@@H+]2CCCOCC2)n1 ZINC000188495509 351601371 /nfs/dbraw/zinc/60/13/71/351601371.db2.gz WMCSJBINPLBKDM-UHFFFAOYSA-N 1 0 252.318 0.619 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)Cn2ccc(=O)c3ccccc32)C1 ZINC000191340868 351754468 /nfs/dbraw/zinc/75/44/68/351754468.db2.gz KIQVSTPOPCKQRX-GFCCVEGCSA-N 1 0 285.347 0.951 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)CN(C)Cc1ccccc1 ZINC000124322946 187131763 /nfs/dbraw/zinc/13/17/63/187131763.db2.gz LJYDBDNGZCMAMZ-CYBMUJFWSA-N 1 0 261.369 0.939 50 0 CCAARO CC[N@H+](Cc1ccc(OC)nc1)[C@H]1COC[C@@H]1O ZINC000216201029 351940027 /nfs/dbraw/zinc/94/00/27/351940027.db2.gz WRNQCGCWUZBEMK-RYUDHWBXSA-N 1 0 252.314 0.672 50 0 CCAARO CCCCn1nc(C(=O)N2CC([NH+](C)C)C2)ccc1=O ZINC000225527780 352008362 /nfs/dbraw/zinc/00/83/62/352008362.db2.gz UIPSXTYQZQNNDJ-UHFFFAOYSA-N 1 0 278.356 0.429 50 0 CCAARO Cc1cc(C(=O)N2CCC([N@@H+]3CC[C@H](O)C3)CC2)no1 ZINC000225626889 352010025 /nfs/dbraw/zinc/01/00/25/352010025.db2.gz HZWWJCFHAZDFDD-LBPRGKRZSA-N 1 0 279.340 0.654 50 0 CCAARO Cc1nnc([C@H](C)Nc2cc(C3CC([NH3+])C3)nc(N)n2)[nH]1 ZINC000218813408 351961785 /nfs/dbraw/zinc/96/17/85/351961785.db2.gz ZHGIGOMBJIRJDF-GVWIPJJGSA-N 1 0 288.359 0.863 50 0 CCAARO CC[C@H]([NH3+])C(=O)N(C)CCc1noc(C(C)C)n1 ZINC000219016343 351963655 /nfs/dbraw/zinc/96/36/55/351963655.db2.gz HAPUXGZFDYXUHR-VIFPVBQESA-N 1 0 254.334 0.931 50 0 CCAARO Cc1ccnc(SCC(=O)N[C@@H]2C[C@@H](CO)[N@H+](C)C2)n1 ZINC000220387638 351972662 /nfs/dbraw/zinc/97/26/62/351972662.db2.gz BLRZHMDYBGSTPG-MNOVXSKESA-N 1 0 296.396 0.058 50 0 CCAARO O=C(C[NH+]1CCCCCC1)NCCCn1ccnn1 ZINC000223223969 351985342 /nfs/dbraw/zinc/98/53/42/351985342.db2.gz XERCEIFQCCQVNB-UHFFFAOYSA-N 1 0 265.361 0.660 50 0 CCAARO CC(C)[C@H](CNC(=O)[C@H]1C[C@@H](O)C[NH2+]1)c1cccnc1 ZINC000236668452 352203485 /nfs/dbraw/zinc/20/34/85/352203485.db2.gz WETIBPYRDLLQED-HZSPNIEDSA-N 1 0 277.368 0.660 50 0 CCAARO CC(C)CN1CCO[C@H](C[NH2+]Cc2cncn2C)C1 ZINC000236784297 352213974 /nfs/dbraw/zinc/21/39/74/352213974.db2.gz IJLLITIZNOPYGL-CQSZACIVSA-N 1 0 266.389 0.867 50 0 CCAARO CN(C(=O)CCC[NH3+])[C@H]1CCCC[C@H]1S(C)(=O)=O ZINC000237288407 352257949 /nfs/dbraw/zinc/25/79/49/352257949.db2.gz VQWWOPWSWAIGTQ-WDEREUQCSA-N 1 0 276.402 0.540 50 0 CCAARO C[NH+]1CCC(O)(CNC(=O)c2cncc(F)c2)CC1 ZINC000244882744 352315539 /nfs/dbraw/zinc/31/55/39/352315539.db2.gz XXYLEWOHHMJAEE-UHFFFAOYSA-N 1 0 267.304 0.407 50 0 CCAARO [NH3+]C1(CC(=O)N2CCC[C@@H](Cn3cncn3)C2)CCC1 ZINC000237985049 352293011 /nfs/dbraw/zinc/29/30/11/352293011.db2.gz YXTSVKPCLBAHKU-GFCCVEGCSA-N 1 0 277.372 0.788 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+][C@H](C)C(=O)NC[C@H]2CCCO2)c1 ZINC000242273449 352305805 /nfs/dbraw/zinc/30/58/05/352305805.db2.gz YCUAQBRNWXVZJU-BFHYXJOUSA-N 1 0 294.399 0.853 50 0 CCAARO CC[N@@H+]1CC[C@@H]2[C@H](C1)OCCN2C(=O)Cc1cnn(C)c1 ZINC000241776853 352306267 /nfs/dbraw/zinc/30/62/67/352306267.db2.gz RTEDGJLAQBZRMY-KGLIPLIRSA-N 1 0 292.383 0.284 50 0 CCAARO O=C(N[C@H]([C@H]1C[C@H](O)C1)C1CC[NH2+]CC1)c1cc[nH]c1 ZINC000244874620 352314107 /nfs/dbraw/zinc/31/41/07/352314107.db2.gz XEMICWMQFLFOHI-IHRRRGAJSA-N 1 0 277.368 0.884 50 0 CCAARO C[C@H](CN1CC[NH+](C)CC1)NC(=O)N[C@H]1C[C@H]1C ZINC000247542327 352420544 /nfs/dbraw/zinc/42/05/44/352420544.db2.gz DDGLGMDQIUESDS-UTUOFQBUSA-N 1 0 254.378 0.330 50 0 CCAARO CCN1CCN(C(=O)[C@H]2Cn3cccc3C(=O)N2C)CC1 ZINC000257186372 352549942 /nfs/dbraw/zinc/54/99/42/352549942.db2.gz YYXHPOOCYXDWOR-CYBMUJFWSA-N 1 0 290.367 0.106 50 0 CCAARO Cn1cccc1C(=O)N1CC[C@H](CO)[C@H]([NH+](C)C)C1 ZINC000257183996 352550412 /nfs/dbraw/zinc/55/04/12/352550412.db2.gz STTJUOAXDIVBQN-DGCLKSJQSA-N 1 0 265.357 0.410 50 0 CCAARO CC[N@@H+]1CC[C@H]2CN(C(C)=O)C[C@@]2(c2nc(C)no2)C1 ZINC000257187616 352550849 /nfs/dbraw/zinc/55/08/49/352550849.db2.gz BTCJQQNJQMFEFK-JSGCOSHPSA-N 1 0 278.356 0.820 50 0 CCAARO Cc1cnccc1C(=O)NCC1(O)CC[NH+](C)CC1 ZINC000274672589 353151793 /nfs/dbraw/zinc/15/17/93/353151793.db2.gz PSWVIGGUNBIZGS-UHFFFAOYSA-N 1 0 263.341 0.577 50 0 CCAARO CCC[C@H]([NH3+])CNS(=O)(=O)c1c(C)nn(C)c1C ZINC000158392270 188373109 /nfs/dbraw/zinc/37/31/09/188373109.db2.gz XIUSNOBNIPUVQH-JTQLQIEISA-N 1 0 274.390 0.443 50 0 CCAARO CC/C=C\C(=O)N1CCC([N@@H+]2CCC[C@@H]2C(N)=O)CC1 ZINC000606441467 363287392 /nfs/dbraw/zinc/28/73/92/363287392.db2.gz PBQNXKLMSTZTNK-ACVFHECNSA-N 1 0 279.384 0.893 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)c2ccc(C[NH3+])cc2)CC1=O ZINC000299751673 354046678 /nfs/dbraw/zinc/04/66/78/354046678.db2.gz RGKOUXMAGQEWIO-HONMWMINSA-N 1 0 287.363 0.884 50 0 CCAARO C[NH2+]CC(=O)NCc1nncn1CCc1ccccc1 ZINC000299768178 354049426 /nfs/dbraw/zinc/04/94/26/354049426.db2.gz JXYAVYDZXVQNPG-UHFFFAOYSA-N 1 0 273.340 0.356 50 0 CCAARO Cc1cnc(CNC(=O)CN2CC[C@@H]([NH+](C)C)C2)cn1 ZINC000299787944 354052633 /nfs/dbraw/zinc/05/26/33/354052633.db2.gz UCZSRWJTAIGMQI-CYBMUJFWSA-N 1 0 277.372 0.037 50 0 CCAARO Cc1cc(=O)cc(C(=O)NCCC[N@@H+]2CCC[C@@H](O)C2)[nH]1 ZINC000299792690 354053767 /nfs/dbraw/zinc/05/37/67/354053767.db2.gz GQTSUNQOYUIXIP-GFCCVEGCSA-N 1 0 293.367 0.672 50 0 CCAARO CN(C)CC[N@H+](C)CCCNC(=O)[C@@H]1CCCOC1 ZINC000345429852 355824950 /nfs/dbraw/zinc/82/49/50/355824950.db2.gz QWXGNXBBGBLYKM-CYBMUJFWSA-N 1 0 271.405 0.413 50 0 CCAARO NC(=O)c1ccc(C(=O)N2C[C@@H]3CC[C@@H]([NH3+])[C@@H]3C2)cc1 ZINC000185003985 283372951 /nfs/dbraw/zinc/37/29/51/283372951.db2.gz FXZWGZSKGOIPCZ-YNEHKIRRSA-N 1 0 273.336 0.595 50 0 CCAARO CCCOC[C@H]1CCN(C(=O)CN2CCC[N@H+](C)CC2)C1 ZINC000584886882 359226522 /nfs/dbraw/zinc/22/65/22/359226522.db2.gz QKWCBHCJHQSQKC-HNNXBMFYSA-N 1 0 297.443 0.899 50 0 CCAARO CC1(C)CC(CC(=O)NCC[C@@H](O)CO)CC(C)(C)[NH2+]1 ZINC000584890588 359230177 /nfs/dbraw/zinc/23/01/77/359230177.db2.gz QKYLZGUDCFGJDG-GFCCVEGCSA-N 1 0 286.416 0.793 50 0 CCAARO Cc1nc(C[N@@H+](C)C[C@@H]2CC(=O)N(C)C2)n(C)c1C ZINC000584890802 359230763 /nfs/dbraw/zinc/23/07/63/359230763.db2.gz JIMHYKSIHDPIGU-LBPRGKRZSA-N 1 0 264.373 0.947 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)CCc1cn[nH]c1 ZINC000584892763 359233270 /nfs/dbraw/zinc/23/32/70/359233270.db2.gz CDQRZKNNRINDMH-RYUDHWBXSA-N 1 0 266.345 0.178 50 0 CCAARO C[NH+](C)CCN1CC(=O)Nc2c(F)cccc2C1=O ZINC000584896170 359236679 /nfs/dbraw/zinc/23/66/79/359236679.db2.gz JNOKLAHVJOFLQF-UHFFFAOYSA-N 1 0 265.288 0.782 50 0 CCAARO CC(C)[C@H](O)C(=O)NCC1([NH+](C)C)CCN(C)CC1 ZINC000584896503 359237108 /nfs/dbraw/zinc/23/71/08/359237108.db2.gz KSDDBRWQCVPYIK-LBPRGKRZSA-N 1 0 271.405 0.146 50 0 CCAARO COCC(C)(C)CNC(=O)CN(C)C1CC[NH2+]CC1 ZINC000584897333 359238510 /nfs/dbraw/zinc/23/85/10/359238510.db2.gz QHHHKKNCYJVJPL-UHFFFAOYSA-N 1 0 271.405 0.459 50 0 CCAARO O=C(NCCC[N@H+]1CCC[C@H](O)C1)c1cncc(O)c1 ZINC000584903278 359244547 /nfs/dbraw/zinc/24/45/47/359244547.db2.gz UPNOMIFYVFPJBJ-LBPRGKRZSA-N 1 0 279.340 0.364 50 0 CCAARO Cc1noc(CCC(=O)N2CCC[C@H](C)[C@H]2C[NH3+])n1 ZINC000237692636 189887405 /nfs/dbraw/zinc/88/74/05/189887405.db2.gz NDOOCKCAUVHJGN-GXSJLCMTSA-N 1 0 266.345 0.896 50 0 CCAARO CC(=O)N[C@@H]1CCN(C(=O)C2C[NH+](C3CCCCC3)C2)C1 ZINC000333326766 205221558 /nfs/dbraw/zinc/22/15/58/205221558.db2.gz AHMSIXVUROOLSJ-CQSZACIVSA-N 1 0 293.411 0.988 50 0 CCAARO COc1cncnc1NC(=O)N[C@@H]1CC[NH2+]C1(C)C ZINC000333371245 205263270 /nfs/dbraw/zinc/26/32/70/205263270.db2.gz VAIWRRRZMNLODL-SECBINFHSA-N 1 0 265.317 0.747 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)C1(C)CC1 ZINC000067884954 284532315 /nfs/dbraw/zinc/53/23/15/284532315.db2.gz SEELZSGTPBTKEM-MNOVXSKESA-N 1 0 267.373 0.583 50 0 CCAARO COc1ccc(C)cc1NC(=O)CNC(=O)C(C)(C)[NH3+] ZINC000071777344 184576440 /nfs/dbraw/zinc/57/64/40/184576440.db2.gz KBHJVAQQRBKHIC-UHFFFAOYSA-N 1 0 279.340 0.796 50 0 CCAARO O=S1(=O)N=C(N2CC[NH2+]CC2)c2ccccc21 ZINC000000070380 285074061 /nfs/dbraw/zinc/07/40/61/285074061.db2.gz JPBXIPJNXUMSSQ-UHFFFAOYSA-N 1 0 251.311 0.041 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N2CC[NH2+]C[C@@H]2C)C1 ZINC000054371385 296395016 /nfs/dbraw/zinc/39/50/16/296395016.db2.gz OORYSZQYRLEKRE-MNOVXSKESA-N 1 0 261.391 0.257 50 0 CCAARO C[C@H]1CCCC[N@@H+]1C1CN(C(=O)c2cncc(=O)[nH]2)C1 ZINC000426599822 256858598 /nfs/dbraw/zinc/85/85/98/256858598.db2.gz XWSWOSPCFWKTBU-JTQLQIEISA-N 1 0 276.340 0.469 50 0 CCAARO CCn1nc(C)c(CN2CCN([C@@H]3CC[NH2+]C3)CC2)c1C ZINC000097655471 256862000 /nfs/dbraw/zinc/86/20/00/256862000.db2.gz QKWTYCHGQJYTML-OAHLLOKOSA-N 1 0 291.443 0.999 50 0 CCAARO OCCOc1ccc(C[NH2+]CCN2CCOCC2)cc1 ZINC000022937259 388798004 /nfs/dbraw/zinc/79/80/04/388798004.db2.gz VZRWHEXESUJATG-UHFFFAOYSA-N 1 0 280.368 0.480 50 0 CCAARO C[C@@H](O)C[NH2+]CCNCc1ccc(OCCO)cc1 ZINC000022937254 388798956 /nfs/dbraw/zinc/79/89/56/388798956.db2.gz HAOAAMGIMWEJFX-GFCCVEGCSA-N 1 0 268.357 0.118 50 0 CCAARO C[NH+]1CCN(CCCNC(=O)Cc2ccccc2)CC1 ZINC000022935220 388799045 /nfs/dbraw/zinc/79/90/45/388799045.db2.gz PRBNHSNRHMXSMP-UHFFFAOYSA-N 1 0 275.396 0.983 50 0 CCAARO C[NH+](C)[C@@H](CNC(=O)C(=O)NC1CC1)c1ccc(F)cc1 ZINC000010332736 388768502 /nfs/dbraw/zinc/76/85/02/388768502.db2.gz LJQFVBBPKGYICG-ZDUSSCGKSA-N 1 0 293.342 0.823 50 0 CCAARO C[N@@H+]1CC[C@@H]2OCCN(C(=O)CCn3ccnc3)[C@@H]2C1 ZINC000285995854 388823972 /nfs/dbraw/zinc/82/39/72/388823972.db2.gz YPTMDUHOSJIDKJ-OLZOCXBDSA-N 1 0 278.356 0.205 50 0 CCAARO C[N@@H+]1CCCN(C(=O)[C@H]2CC(=O)N(C3CCCC3)C2)CC1 ZINC000032674242 388832975 /nfs/dbraw/zinc/83/29/75/388832975.db2.gz ONGIJYJEKBITBT-ZDUSSCGKSA-N 1 0 293.411 0.942 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)CCOc1ccccc1 ZINC000036236196 388842678 /nfs/dbraw/zinc/84/26/78/388842678.db2.gz ZIBNTSSJEHYOSX-STQMWFEESA-N 1 0 264.325 0.559 50 0 CCAARO O=C(NCCc1ccc(Cl)cc1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000040853476 388857312 /nfs/dbraw/zinc/85/73/12/388857312.db2.gz RDCAANLRCLXKSN-VXGBXAGGSA-N 1 0 268.744 0.722 50 0 CCAARO [NH3+]CCn1cnc2c(cnn2-c2ccccc2)c1=O ZINC000041630475 388863368 /nfs/dbraw/zinc/86/33/68/388863368.db2.gz KKOXACPNJSPPRV-UHFFFAOYSA-N 1 0 255.281 0.541 50 0 CCAARO CN1CC[C@H](C(=O)NC2CC[NH+](C3CC3)CC2)CC1=O ZINC000044367141 388871299 /nfs/dbraw/zinc/87/12/99/388871299.db2.gz PRQUJZJUUMGNPV-NSHDSACASA-N 1 0 279.384 0.598 50 0 CCAARO Cc1cc(NC(=O)CC[N@@H+]2CCCC[C@@H]2C(N)=O)no1 ZINC000048303880 388888580 /nfs/dbraw/zinc/88/85/80/388888580.db2.gz AFBXOADCWQPGMN-SNVBAGLBSA-N 1 0 280.328 0.651 50 0 CCAARO CC(C)[C@H]1CN(CC(N)=O)CCC[N@@H+]1CC1CC1 ZINC000071753245 388957810 /nfs/dbraw/zinc/95/78/10/388957810.db2.gz RBVAQSWEFLCDIP-CYBMUJFWSA-N 1 0 253.390 0.914 50 0 CCAARO CC[C@H](Cn1cnc2cn(C)nc2c1=O)[N@H+](C)CC ZINC000072162544 388959511 /nfs/dbraw/zinc/95/95/11/388959511.db2.gz RYUKHGBJNDWZHN-SNVBAGLBSA-N 1 0 263.345 0.860 50 0 CCAARO CC[N@@H+]1CCC[C@@H](c2nnc(CN3CCOCC3)n2C)C1 ZINC000072431801 388963839 /nfs/dbraw/zinc/96/38/39/388963839.db2.gz ZQCUGGWRDQGKKN-CYBMUJFWSA-N 1 0 293.415 0.847 50 0 CCAARO NC(=O)NCC(=O)N[C@H]1CCC[N@H+](CC2CCCCC2)C1 ZINC000072469803 388964219 /nfs/dbraw/zinc/96/42/19/388964219.db2.gz MPEDSLZHMPECEB-ZDUSSCGKSA-N 1 0 296.415 0.816 50 0 CCAARO CCC[C@@H]([NH3+])C(=O)N1CCN(C(C)=O)C(C)(C)C1 ZINC000096499774 389061725 /nfs/dbraw/zinc/06/17/25/389061725.db2.gz XWQKZAREJOANTE-LLVKDONJSA-N 1 0 255.362 0.583 50 0 CCAARO CC[C@@H](C(=O)N1CCOCC2(CCOCC2)C1)[NH+](C)C ZINC000097372708 389067327 /nfs/dbraw/zinc/06/73/27/389067327.db2.gz CBUWKJYEVUZJDH-ZDUSSCGKSA-N 1 0 284.400 0.982 50 0 CCAARO CN(CC[NH+]1CCCC1)S(=O)(=O)N1CCCC1 ZINC000355406428 389073651 /nfs/dbraw/zinc/07/36/51/389073651.db2.gz HFZFTJGYYZNQHQ-UHFFFAOYSA-N 1 0 261.391 0.355 50 0 CCAARO COC[C@H]1CCC[N@@H+]1C[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000239653962 389201283 /nfs/dbraw/zinc/20/12/83/389201283.db2.gz BLXFIKLWEHCXBV-CHWSQXEVSA-N 1 0 290.429 0.769 50 0 CCAARO CN1CCN(C(=O)CCC(F)(F)F)[C@@H](C[NH3+])C1 ZINC000122650944 389153175 /nfs/dbraw/zinc/15/31/75/389153175.db2.gz PPZZSFGTGYJKLO-QMMMGPOBSA-N 1 0 253.268 0.430 50 0 CCAARO CC[N@@H+]1CC[C@H]2OCCN(C(=O)[C@@]3(OC)CCOC3)[C@H]2C1 ZINC000329556785 389171343 /nfs/dbraw/zinc/17/13/43/389171343.db2.gz QJBUXTLWBZHXAV-GZBFAFLISA-N 1 0 298.383 0.114 50 0 CCAARO [NH3+][C@@H]1CCCN(C(=O)[C@@H]2CC(=O)N(CC(F)(F)F)C2)C1 ZINC000158437799 389342021 /nfs/dbraw/zinc/34/20/21/389342021.db2.gz QCMHPROHTWIMSH-RKDXNWHRSA-N 1 0 293.289 0.347 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1cnn(CC(C)C)c1C ZINC000170070305 389455477 /nfs/dbraw/zinc/45/54/77/389455477.db2.gz GMAZURANWIGPIY-OLZOCXBDSA-N 1 0 280.372 0.564 50 0 CCAARO COC[C@H]1CN(C(=O)[C@@H]([NH3+])Cc2ccccc2)CCO1 ZINC000178143815 389598938 /nfs/dbraw/zinc/59/89/38/389598938.db2.gz IQDYZJGROKIGRP-KGLIPLIRSA-N 1 0 278.352 0.430 50 0 CCAARO CC(C)n1nccc1C(=O)NC[C@@H]1COCC[N@H+](C)C1 ZINC000426388166 389664753 /nfs/dbraw/zinc/66/47/53/389664753.db2.gz OBOWAVVCHAHCPS-LBPRGKRZSA-N 1 0 280.372 0.772 50 0 CCAARO C[C@@H](C(=O)N1CCN(c2nc[nH]n2)CC1)[NH+]1CCCCC1 ZINC000426407715 389665785 /nfs/dbraw/zinc/66/57/85/389665785.db2.gz WQBIFJDEXMKHPU-LBPRGKRZSA-N 1 0 292.387 0.328 50 0 CCAARO C[NH2+]Cc1nnc(S[C@H](C)C(=O)N(C)C)n1C ZINC000426501870 389669839 /nfs/dbraw/zinc/66/98/39/389669839.db2.gz OUJNAWDUSBCOBF-SSDOTTSWSA-N 1 0 257.363 0.103 50 0 CCAARO CO[C@]12CC[N@H+](Cc3cccnn3)[C@H]1C[C@H](O)CC2 ZINC000426496748 389670300 /nfs/dbraw/zinc/67/03/00/389670300.db2.gz ALYHSGZJYLLSRA-HZSPNIEDSA-N 1 0 263.341 0.981 50 0 CCAARO CCC[N@@H+]1CCC[C@@H](CNC(=O)Cn2ccnn2)C1 ZINC000426527617 389670751 /nfs/dbraw/zinc/67/07/51/389670751.db2.gz AXOFZTNUXDKHDJ-LBPRGKRZSA-N 1 0 265.361 0.516 50 0 CCAARO O=C(NC[C@@]1(O)CC[NH2+]C1)c1ccc(-c2cncnc2)cc1 ZINC000426550958 389672803 /nfs/dbraw/zinc/67/28/03/389672803.db2.gz BACGACQCVDXZMV-MRXNPFEDSA-N 1 0 298.346 0.598 50 0 CCAARO [NH3+][C@@H]1CN(C(=O)NCCCCc2ccccc2)C[C@H]1O ZINC000426580930 389673684 /nfs/dbraw/zinc/67/36/84/389673684.db2.gz FYTMQTFXNWRHSW-ZIAGYGMSSA-N 1 0 277.368 0.723 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cc(C(F)F)n[nH]1 ZINC000426596635 389674292 /nfs/dbraw/zinc/67/42/92/389674292.db2.gz QVUXBDXQFUQGAQ-UWVGGRQHSA-N 1 0 288.298 0.796 50 0 CCAARO Nc1ncc(Cl)cc1S(=O)(=O)N1CCC[C@H]([NH3+])C1 ZINC000183106621 389724598 /nfs/dbraw/zinc/72/45/98/389724598.db2.gz BMSQGLJNNFRVEW-QMMMGPOBSA-N 1 0 290.776 0.429 50 0 CCAARO c1cc(NC2CC[NH+](C3CC3)CC2)nn2nnnc12 ZINC000014327702 285444193 /nfs/dbraw/zinc/44/41/93/285444193.db2.gz IFOJESFQQVQZHM-UHFFFAOYSA-N 1 0 259.317 0.558 50 0 CCAARO CC(C)(C)c1csc(CCNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)n1 ZINC000236621220 130963006 /nfs/dbraw/zinc/96/30/06/130963006.db2.gz INZBTFBHOFQLBX-NXEZZACHSA-N 1 0 297.424 0.822 50 0 CCAARO O=C(NCc1ccc2c(c1)OCCCO2)[C@H]1C[C@H](O)C[NH2+]1 ZINC000238096912 131076965 /nfs/dbraw/zinc/07/69/65/131076965.db2.gz AQSLQWHPVSGBDC-NWDGAFQWSA-N 1 0 292.335 0.187 50 0 CCAARO C[C@@H](CCC(=O)NCCc1noc(CO)n1)[NH+]1CCCC1 ZINC000219949572 286801933 /nfs/dbraw/zinc/80/19/33/286801933.db2.gz YMTROVQBACAXII-NSHDSACASA-N 1 0 296.371 0.485 50 0 CCAARO Cc1cccc(NC(=O)C(=O)NCC[NH+](C)C)c1C ZINC000004705206 170002267 /nfs/dbraw/zinc/00/22/67/170002267.db2.gz SFHOAFADVWYAJU-UHFFFAOYSA-N 1 0 263.341 0.920 50 0 CCAARO C[NH2+]Cc1cc(Cl)c(OCC(N)=O)c(OC)c1 ZINC000004770695 170013908 /nfs/dbraw/zinc/01/39/08/170013908.db2.gz RCEBRKIQTYRVQL-UHFFFAOYSA-N 1 0 258.705 0.932 50 0 CCAARO NC(=O)C1CC[NH+](CC(=O)NCc2ccccc2)CC1 ZINC000004834119 170026635 /nfs/dbraw/zinc/02/66/35/170026635.db2.gz LIPZQUIQSXOOAC-UHFFFAOYSA-N 1 0 275.352 0.500 50 0 CCAARO COc1cc(CNCCC[NH+](C)C)ccc1OCC(N)=O ZINC000005272007 170081686 /nfs/dbraw/zinc/08/16/86/170081686.db2.gz WYRMHOZNQKXUQI-UHFFFAOYSA-N 1 0 295.383 0.601 50 0 CCAARO CC(=O)N1CCC[N@H+](CCC(=O)NC2CC2)CC1 ZINC000045736361 411638433 /nfs/dbraw/zinc/63/84/33/411638433.db2.gz WUJAWPNQWFVZFH-UHFFFAOYSA-N 1 0 253.346 0.209 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@H](CNC(=O)NCc2cc[nH]n2)C1 ZINC000048331399 411655504 /nfs/dbraw/zinc/65/55/04/411655504.db2.gz FIYLDLSVJDJBPF-CYBMUJFWSA-N 1 0 295.387 0.566 50 0 CCAARO CCC[N@H+](CCO)CC(=O)N[C@@H](C(=O)OC)[C@@H](C)CC ZINC000049856949 411677608 /nfs/dbraw/zinc/67/76/08/411677608.db2.gz NTBXNJVQSDTMML-WCQYABFASA-N 1 0 288.388 0.395 50 0 CCAARO CNC(=O)[C@@H](C)C[N@H+](C)[C@H](C)C(=O)NCC(F)(F)F ZINC000108124019 411700243 /nfs/dbraw/zinc/70/02/43/411700243.db2.gz BBEAQNFQBMDESV-JGVFFNPUSA-N 1 0 283.294 0.367 50 0 CCAARO COCCC[N@@H+]1CC[C@H](Nc2ccc3nc(C)cn3n2)C1 ZINC000408518842 411809949 /nfs/dbraw/zinc/80/99/49/411809949.db2.gz DVLKODKZWYYBCV-ZDUSSCGKSA-N 1 0 289.383 1.560 50 0 CCAARO CCC[NH+]1CCN(C(=O)C2CCN(C(C)=O)CC2)CC1 ZINC000020410736 171183167 /nfs/dbraw/zinc/18/31/67/171183167.db2.gz PBXAASGVOOQMMZ-UHFFFAOYSA-N 1 0 281.400 0.799 50 0 CCAARO CCN(Cc1ccccc1)C(=O)[C@H]([NH3+])CCS(C)(=O)=O ZINC000020486508 171225879 /nfs/dbraw/zinc/22/58/79/171225879.db2.gz HWWPHSWCOZRJNL-CYBMUJFWSA-N 1 0 298.408 0.797 50 0 CCAARO CN(C[C@@H]1CCCC[N@@H+]1C)C(=O)c1ccc[n+]([O-])c1 ZINC000020997534 171284274 /nfs/dbraw/zinc/28/42/74/171284274.db2.gz HLLRMMQIGFBCIN-ZDUSSCGKSA-N 1 0 263.341 0.876 50 0 CCAARO COC(=O)c1ccc(CN2CC[NH+](CCO)CC2)cc1 ZINC000021985530 171345283 /nfs/dbraw/zinc/34/52/83/171345283.db2.gz IJRVVDLIBWNIQV-UHFFFAOYSA-N 1 0 278.352 0.583 50 0 CCAARO [NH3+]Cc1ccccc1OCC(=O)NC[C@H]1CCCO1 ZINC000022221673 171378043 /nfs/dbraw/zinc/37/80/43/171378043.db2.gz NAXJMZPMVVMOGM-GFCCVEGCSA-N 1 0 264.325 0.819 50 0 CCAARO CC(=O)N[C@H]1C2CN3CC1(Cc1ccccc1)C[N@H+](C2)CC3 ZINC000022241875 171382070 /nfs/dbraw/zinc/38/20/70/171382070.db2.gz PWVNCBNUNMABHD-ADKAHSJRSA-N 1 0 299.418 0.981 50 0 CCAARO CCS(=O)(=O)NC(=[NH2+])NCCc1ccccc1 ZINC000022625412 171394925 /nfs/dbraw/zinc/39/49/25/171394925.db2.gz PTXMTXFADSMIPV-UHFFFAOYSA-N 1 0 255.343 0.693 50 0 CCAARO CN([C@@H]1CC[NH2+]C1)S(=O)(=O)c1cc(F)ccc1F ZINC000037539377 173260446 /nfs/dbraw/zinc/26/04/46/173260446.db2.gz MJICVCMQQBFJKG-SECBINFHSA-N 1 0 276.308 0.947 50 0 CCAARO O=C(C[N@H+](C[C@@H]1CCOC1)C1CC1)NC(=O)NC1CC1 ZINC000040528300 174315715 /nfs/dbraw/zinc/31/57/15/174315715.db2.gz NCGCNHMMIZYBIF-JTQLQIEISA-N 1 0 281.356 0.476 50 0 CCAARO COc1ccc(C)cc1NC(=O)C[NH2+][C@@H](C)CO ZINC000065406641 175731235 /nfs/dbraw/zinc/73/12/35/175731235.db2.gz BIRKJZMJPPTJHC-JTQLQIEISA-N 1 0 252.314 0.913 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)CC[C@H]2CCCCO2)CCO1 ZINC000069383583 175826032 /nfs/dbraw/zinc/82/60/32/175826032.db2.gz JCLRKXCBYMZIHL-VXGBXAGGSA-N 1 0 256.346 0.522 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@H]2C[NH2+]CC[C@H]2C)cc1 ZINC000071413116 176158550 /nfs/dbraw/zinc/15/85/50/176158550.db2.gz PBYYQMZFYOTTCN-MFKMUULPSA-N 1 0 284.381 0.972 50 0 CCAARO C[C@@H](O)C[NH+]1CCN(C[C@H](O)COCc2ccco2)CC1 ZINC000071847292 176275806 /nfs/dbraw/zinc/27/58/06/176275806.db2.gz HKJSFHJOHDDRBS-KGLIPLIRSA-N 1 0 298.383 0.156 50 0 CCAARO CCNc1cc2c(nn1)CCN(C(=O)[C@@H]1CCC[N@@H+]1C)C2 ZINC000071871672 176283839 /nfs/dbraw/zinc/28/38/39/176283839.db2.gz VFXJZUNJOLPVIG-ZDUSSCGKSA-N 1 0 289.383 0.887 50 0 CCAARO Cc1cnn(C[C@@H]2CCC[N@@H+]2CCN2C(=O)CNC2=O)c1 ZINC000071875884 176285600 /nfs/dbraw/zinc/28/56/00/176285600.db2.gz WURWBORDYMNHJW-LBPRGKRZSA-N 1 0 291.355 0.208 50 0 CCAARO O=C(C[NH2+]CCn1cccn1)N1CCO[C@@H]2CCCC[C@@H]21 ZINC000071879176 176287214 /nfs/dbraw/zinc/28/72/14/176287214.db2.gz YZHLGKKAEKAZNX-UONOGXRCSA-N 1 0 292.383 0.643 50 0 CCAARO CC1CC[NH+](C[C@@H](O)CN2C(=O)CCC2=O)CC1 ZINC000071898292 176292661 /nfs/dbraw/zinc/29/26/61/176292661.db2.gz KOMKICVYNCKZMW-LLVKDONJSA-N 1 0 254.330 0.228 50 0 CCAARO O=C(NCc1csc(N2CCCC2)n1)[C@H]1C[NH2+]CCO1 ZINC000072149651 176326328 /nfs/dbraw/zinc/32/63/28/176326328.db2.gz RGXZCQPWJBDRAE-LLVKDONJSA-N 1 0 296.396 0.348 50 0 CCAARO CN(CC[NH+](C)C)S(=O)(=O)C[C@@H]1CCCCO1 ZINC000072313047 176368169 /nfs/dbraw/zinc/36/81/69/176368169.db2.gz RTVFULOXZFKOHW-NSHDSACASA-N 1 0 264.391 0.379 50 0 CCAARO Cn1c(CCNC(=O)C2C[NH2+]C2)nc2ccccc21 ZINC000072343349 176371541 /nfs/dbraw/zinc/37/15/41/176371541.db2.gz BSXVXHJVAYGLKH-UHFFFAOYSA-N 1 0 258.325 0.451 50 0 CCAARO COCCN(Cc1nccs1)C[C@]1(O)CC[NH2+]C1 ZINC000072408929 176398476 /nfs/dbraw/zinc/39/84/76/176398476.db2.gz PGRIIUWGLDRWCB-LBPRGKRZSA-N 1 0 271.386 0.316 50 0 CCAARO COc1ccnc(CN2C(=O)NC3(CC[NH2+]CC3)C2=O)c1 ZINC000077303917 177250831 /nfs/dbraw/zinc/25/08/31/177250831.db2.gz RIVABPHBNJWVIJ-UHFFFAOYSA-N 1 0 290.323 0.264 50 0 CCAARO O[C@@]1(CNCc2nc(Cc3cccs3)no2)CC[NH2+]C1 ZINC000077319955 177252030 /nfs/dbraw/zinc/25/20/30/177252030.db2.gz DAJSUNYMBBIFMD-ZDUSSCGKSA-N 1 0 294.380 0.536 50 0 CCAARO CC(C)n1cc(C(=O)NC[C@H]2COCC[N@H+](C)C2)cn1 ZINC000077337306 177254121 /nfs/dbraw/zinc/25/41/21/177254121.db2.gz WGTJOMVHAFJDNS-GFCCVEGCSA-N 1 0 280.372 0.772 50 0 CCAARO O=C(CC[N@H+]1CCOC[C@H](O)C1)NCc1ccc(F)cc1 ZINC000077406419 177264250 /nfs/dbraw/zinc/26/42/50/177264250.db2.gz GTHJVAYZHCZYMW-CQSZACIVSA-N 1 0 296.342 0.525 50 0 CCAARO Cn1cncc1C(=O)N1CCC[C@@](O)(C[NH+]2CCCC2)C1 ZINC000077487786 177274612 /nfs/dbraw/zinc/27/46/12/177274612.db2.gz UUJBXLCIMHNUFH-OAHLLOKOSA-N 1 0 292.383 0.483 50 0 CCAARO NC(=O)c1ccc(OCCCN2CC[C@H]3C[NH2+]C[C@H]32)cc1 ZINC000077523486 177277723 /nfs/dbraw/zinc/27/77/23/177277723.db2.gz SLDOIBXNMBSHQH-DZGCQCFKSA-N 1 0 289.379 0.848 50 0 CCAARO Cc1ccccc1SCC(=O)N[C@@H]1CC[NH2+]C[C@H]1O ZINC000077518973 177277834 /nfs/dbraw/zinc/27/78/34/177277834.db2.gz WRNMGCKETYIUJY-VXGBXAGGSA-N 1 0 280.393 0.926 50 0 CCAARO CCCCS(=O)(=O)NC[C@H](C)N1CC[NH+](C)CC1 ZINC000078049844 177318950 /nfs/dbraw/zinc/31/89/50/177318950.db2.gz NLINXUQFGYWQBW-LBPRGKRZSA-N 1 0 277.434 0.342 50 0 CCAARO COc1ccc(N(C)C(=O)[C@]23C[NH2+]C[C@H]2COCC3)cn1 ZINC000685943304 545870498 /nfs/dbraw/zinc/87/04/98/545870498.db2.gz YDPCBCSXGGZYHA-XHDPSFHLSA-N 1 0 291.351 0.679 50 0 CCAARO CCOCC[N@@H+]1CCC[C@H]([C@@]2(C)NC(=O)NC2=O)C1 ZINC000084801338 544492908 /nfs/dbraw/zinc/49/29/08/544492908.db2.gz GHTZVIWEPYKAJB-GXFFZTMASA-N 1 0 269.345 0.333 50 0 CCAARO COC[C@@H]1CCC[N@@H+]1C[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000085859355 544495690 /nfs/dbraw/zinc/49/56/90/544495690.db2.gz BLXFIKLWEHCXBV-STQMWFEESA-N 1 0 290.429 0.769 50 0 CCAARO CC1(C)C[C@@H]([NH2+]C[C@@H]2CN3CCN2CC3)C(C)(C)O1 ZINC000090647263 544523857 /nfs/dbraw/zinc/52/38/57/544523857.db2.gz PRVPBCKBCQEKNS-CHWSQXEVSA-N 1 0 267.417 0.922 50 0 CCAARO Cc1nc(C[C@@H]2COCC[NH2+]2)n(-c2cccc(C)n2)n1 ZINC000091690541 544528202 /nfs/dbraw/zinc/52/82/02/544528202.db2.gz YAORAGOWLFTFEE-GFCCVEGCSA-N 1 0 273.340 0.810 50 0 CCAARO CC[C@@H]1CN(C(=O)C[NH2+][C@H](C)Cn2cc(C)cn2)CCO1 ZINC000069819954 273728988 /nfs/dbraw/zinc/72/89/88/273728988.db2.gz MRUWDMGOHHDDNN-ZIAGYGMSSA-N 1 0 294.399 0.807 50 0 CCAARO c1nnc2c3ccccc3nc(N3CC[NH2+]CC3)n12 ZINC000004512573 275078191 /nfs/dbraw/zinc/07/81/91/275078191.db2.gz ZZCDDQNHRCWWKT-UHFFFAOYSA-N 1 0 254.297 0.687 50 0 CCAARO CC[NH+]1CCN([C@@H](C)CNC(=O)Nc2nncs2)CC1 ZINC000043127443 276385368 /nfs/dbraw/zinc/38/53/68/276385368.db2.gz KBSMDVSXFHLCCX-JTQLQIEISA-N 1 0 298.416 0.686 50 0 CCAARO Cc1c(C(=O)N2CC[NH2+]CC2)sc2ncn(C)c(=O)c12 ZINC000031946130 280207881 /nfs/dbraw/zinc/20/78/81/280207881.db2.gz KQHVOBICOXGLOE-UHFFFAOYSA-N 1 0 292.364 0.349 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CC[C@H]([NH3+])C[C@@H]2C)C[C@H](C)O1 ZINC000131811001 288234536 /nfs/dbraw/zinc/23/45/36/288234536.db2.gz HMODCEXRBXPPOU-YFKTTZPYSA-N 1 0 291.417 0.152 50 0 CCAARO CC1(C)C[C@H]([NH2+]CCN2CCCS2(=O)=O)C(C)(C)O1 ZINC000089519509 281356969 /nfs/dbraw/zinc/35/69/69/281356969.db2.gz YLTXHAQHTIBFTI-NSHDSACASA-N 1 0 290.429 0.958 50 0 CCAARO CN1CCN(C(=O)[C@H]2CC23CC[NH2+]CC3)C(C)(C)C1=O ZINC000094866120 290024536 /nfs/dbraw/zinc/02/45/36/290024536.db2.gz XFLDDVFWQGVLTE-LLVKDONJSA-N 1 0 279.384 0.455 50 0 CCAARO C[NH+]1CCN(C[C@@H]2CCC[N@H+](CCC(=O)[O-])C2)CC1 ZINC000069521254 290045324 /nfs/dbraw/zinc/04/53/24/290045324.db2.gz OJEMNDBZTGZVOR-CYBMUJFWSA-N 1 0 269.389 0.421 50 0 CCAARO Cc1ncc(C(=O)N2C[C@@H]3CC[C@H]([NH3+])[C@H]3C2)c(C)n1 ZINC000248692755 293577826 /nfs/dbraw/zinc/57/78/26/293577826.db2.gz YDBACHGWTLHNPC-DRZSPHRISA-N 1 0 260.341 0.903 50 0 CCAARO [NH3+]C[C@H]1CCCN1C(=O)[C@H]1CC(=O)N(CC(F)(F)F)C1 ZINC000238041428 295269805 /nfs/dbraw/zinc/26/98/05/295269805.db2.gz VNAHFTCVOCZILK-DTWKUNHWSA-N 1 0 293.289 0.347 50 0 CCAARO [NH3+]C1(CNC(=O)N2CC(=O)N[C@H]3CCCC[C@H]32)CCC1 ZINC000333749695 303357611 /nfs/dbraw/zinc/35/76/11/303357611.db2.gz YUJBVEBBNKOAAK-WDEREUQCSA-N 1 0 280.372 0.320 50 0 CCAARO C[NH+](C)[C@@H]1C[C@H]2C(=O)Nc3cc(F)ccc3C(=O)N2C1 ZINC000534580240 328311316 /nfs/dbraw/zinc/31/13/16/328311316.db2.gz SNEIEZOFFQXBJC-SKDRFNHKSA-N 1 0 277.299 0.923 50 0 CCAARO O=C(N[C@H]1COC[C@@H]1[NH+]1CCCCC1)c1ccc[nH]1 ZINC000534582544 328312326 /nfs/dbraw/zinc/31/23/26/328312326.db2.gz QQQKGTMFPDAJQD-STQMWFEESA-N 1 0 263.341 0.998 50 0 CCAARO Cc1ccn2nc(C(=O)N3CCO[C@H](C[NH3+])C3)cc2c1 ZINC000534583214 328312585 /nfs/dbraw/zinc/31/25/85/328312585.db2.gz WBUJSSYEZOSBDR-GFCCVEGCSA-N 1 0 274.324 0.442 50 0 CCAARO CCc1csc(CNC(=O)C[C@H]2C[NH2+]CCO2)n1 ZINC000534586793 328315841 /nfs/dbraw/zinc/31/58/41/328315841.db2.gz CXZBUMFRARHVKP-JTQLQIEISA-N 1 0 269.370 0.700 50 0 CCAARO COCC[N@@H+]1CC[C@H](C(=O)NCC2(CO)CCCC2)C1 ZINC000534589124 328317301 /nfs/dbraw/zinc/31/73/01/328317301.db2.gz HQIVPNPRUCLCBW-ZDUSSCGKSA-N 1 0 284.400 0.624 50 0 CCAARO COCC[N@@H+]1CC[C@@H](C(=O)NCC2(CO)CCCC2)C1 ZINC000534589119 328317376 /nfs/dbraw/zinc/31/73/76/328317376.db2.gz HQIVPNPRUCLCBW-CYBMUJFWSA-N 1 0 284.400 0.624 50 0 CCAARO CN1CCN(CC(=O)NCC2(C[NH+]3CCCC3)CC2)C1=O ZINC000534592199 328318695 /nfs/dbraw/zinc/31/86/95/328318695.db2.gz NULXUUOMCNNSGM-UHFFFAOYSA-N 1 0 294.399 0.346 50 0 CCAARO C[C@@H](C[NH+]1CCCC1)C(=O)NCCc1ncc[nH]1 ZINC000534632929 328332093 /nfs/dbraw/zinc/33/20/93/328332093.db2.gz MKLRIWRSEWEPST-NSHDSACASA-N 1 0 250.346 0.800 50 0 CCAARO CCn1ncc(C[NH2+][C@H](C)CS(C)(=O)=O)c1C ZINC000534637119 328334454 /nfs/dbraw/zinc/33/44/54/328334454.db2.gz CMDKXAUIFUBALM-SECBINFHSA-N 1 0 259.375 0.734 50 0 CCAARO Cc1cnn([C@@H](C)C(=O)N2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)c1 ZINC000534650104 328336544 /nfs/dbraw/zinc/33/65/44/328336544.db2.gz CHLRBXWRHYOKFI-PDWCTOEPSA-N 1 0 274.368 0.961 50 0 CCAARO O=C(N[C@H]1C[NH2+]CC[C@H]1O)c1[nH]nc2ccccc21 ZINC000534660308 328342587 /nfs/dbraw/zinc/34/25/87/328342587.db2.gz RUMYUDGBLXINPL-WDEREUQCSA-N 1 0 260.297 0.016 50 0 CCAARO Cc1ocnc1C(=O)NCC[C@H](C)[NH+]1CCN(C)CC1 ZINC000534647229 328342751 /nfs/dbraw/zinc/34/27/51/328342751.db2.gz AJILGERWIAGTAP-NSHDSACASA-N 1 0 280.372 0.739 50 0 CCAARO C[NH+](C)CCN1CC(=O)Nc2cccc(F)c2C1=O ZINC000534656094 328339819 /nfs/dbraw/zinc/33/98/19/328339819.db2.gz FAMCCQZLVKGZRY-UHFFFAOYSA-N 1 0 265.288 0.782 50 0 CCAARO CN1CCN(CC(=O)N2CCCC3(CC[NH2+]CC3)C2)C1=O ZINC000534675151 328346681 /nfs/dbraw/zinc/34/66/81/328346681.db2.gz SFFFXXVGNPCEDJ-UHFFFAOYSA-N 1 0 294.399 0.346 50 0 CCAARO CC[N@@H+]1CCC[C@H](CNS(=O)(=O)[C@@H]2CCO[C@@H]2C)C1 ZINC000195574498 336056654 /nfs/dbraw/zinc/05/66/54/336056654.db2.gz XRMKHVZCRKINII-JHJVBQTASA-N 1 0 290.429 0.815 50 0 CCAARO C[C@@H](Cn1cccn1)C(=O)NCC1([NH+](C)C)CCOCC1 ZINC000223060512 534269523 /nfs/dbraw/zinc/26/95/23/534269523.db2.gz SXHXPXYLDHSOPQ-ZDUSSCGKSA-N 1 0 294.399 0.746 50 0 CCAARO C[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)CN1CSCC1=O ZINC000069536408 523826739 /nfs/dbraw/zinc/82/67/39/523826739.db2.gz MCYADWASOYUBAP-NEPJUHHUSA-N 1 0 297.424 0.605 50 0 CCAARO C[C@@H]1CCCN(C(=O)CCn2ccccc2=O)[C@@H]1C[NH3+] ZINC000156952160 524191656 /nfs/dbraw/zinc/19/16/56/524191656.db2.gz BHNUNENWVKGTAZ-CHWSQXEVSA-N 1 0 277.368 0.824 50 0 CCAARO Cc1nn(CC(=O)N(C)[C@H]2CC[NH2+]C2)c(C)c1Cl ZINC000179102149 527701405 /nfs/dbraw/zinc/70/14/05/527701405.db2.gz JKEOWDFVQHTRQC-JTQLQIEISA-N 1 0 270.764 0.974 50 0 CCAARO CC(C)c1nc(CCNC(=O)[C@H](C)[NH+](C)C)no1 ZINC000426667501 528273233 /nfs/dbraw/zinc/27/32/33/528273233.db2.gz ONGMRLACLDBNKM-VIFPVBQESA-N 1 0 254.334 0.802 50 0 CCAARO CN(C)C(=O)c1cncc(N2CC[C@@H](C[NH+](C)C)C2)n1 ZINC000670435244 545234589 /nfs/dbraw/zinc/23/45/89/545234589.db2.gz LMVHTYLZKSGICJ-NSHDSACASA-N 1 0 277.372 0.566 50 0 CCAARO OC[C@@H]1C[NH+](C2CSCCSC2)C[C@H]1CO ZINC000670446911 545235667 /nfs/dbraw/zinc/23/56/67/545235667.db2.gz GVUWEQGWMOWRPU-UWVGGRQHSA-N 1 0 263.428 0.368 50 0 CCAARO CSCC(=O)NCCC[N@@H+]1CCCC[C@@H]1CO ZINC000670443011 545235313 /nfs/dbraw/zinc/23/53/13/545235313.db2.gz OELPWBDSOXCUJB-LLVKDONJSA-N 1 0 260.403 0.703 50 0 CCAARO CC[NH+]1CCN(CC(=O)NC(C)(C)CCC(=O)NC)CC1 ZINC000670448971 545235940 /nfs/dbraw/zinc/23/59/40/545235940.db2.gz UYFPQDGPEJRRCV-UHFFFAOYSA-N 1 0 298.431 0.045 50 0 CCAARO CC[N@@H+]1CCCC[C@@H]1C(=O)NCc1nc(COC)no1 ZINC000670457645 545236356 /nfs/dbraw/zinc/23/63/56/545236356.db2.gz GQOCPLVCGGTQBP-SNVBAGLBSA-N 1 0 282.344 0.707 50 0 CCAARO OCc1nc(CC[NH2+]C2CSCCSC2)no1 ZINC000670456270 545236383 /nfs/dbraw/zinc/23/63/83/545236383.db2.gz ODGCOTSPDBAFPJ-UHFFFAOYSA-N 1 0 275.399 0.543 50 0 CCAARO COCCCC[NH+]1CCN(c2cncc(C(N)=O)n2)CC1 ZINC000670468587 545237012 /nfs/dbraw/zinc/23/70/12/545237012.db2.gz USBLMCPJZGYPFA-UHFFFAOYSA-N 1 0 293.371 0.124 50 0 CCAARO CN1C[C@@H](C[NH2+]C2CSCCSC2)OCC1=O ZINC000670469531 545237067 /nfs/dbraw/zinc/23/70/67/545237067.db2.gz LIYNTOMERYNYNK-SNVBAGLBSA-N 1 0 276.427 0.282 50 0 CCAARO COC[C@@H]([NH3+])C(=O)N1CCN(c2ccc(C)cc2)C(=O)C1 ZINC000092107026 536659682 /nfs/dbraw/zinc/65/96/82/536659682.db2.gz MFELUABSRPOMLD-CYBMUJFWSA-N 1 0 291.351 0.144 50 0 CCAARO Cc1ncn(-c2cc(N3CC[NH2+]CC3)ncn2)c1C ZINC000206580505 567931777 /nfs/dbraw/zinc/93/17/77/567931777.db2.gz HOKBJEHZIAJDKI-UHFFFAOYSA-N 1 0 258.329 0.689 50 0 CCAARO CC(C)(C)OC(=O)N1CC(O)([C@@H]([NH3+])C2CCOCC2)C1 ZINC000958527840 613973373 /nfs/dbraw/zinc/97/33/73/613973373.db2.gz GMZYSAALVUGUJN-NSHDSACASA-N 1 0 286.372 0.722 50 0 CCAARO CC1(C)[C@H]([NH3+])C[C@@H]1NC(=O)c1ccccc1OCC(N)=O ZINC000864091900 614853175 /nfs/dbraw/zinc/85/31/75/614853175.db2.gz ITNFNDCUCTWMPC-NEPJUHHUSA-N 1 0 291.351 0.406 50 0 CCAARO CC[C@H](C)[C@@H](C[NH+](C)C)NS(=O)(=O)c1ccnn1C ZINC000888095545 615683774 /nfs/dbraw/zinc/68/37/74/615683774.db2.gz NDSBDKKMIMBNOQ-WDEREUQCSA-N 1 0 288.417 0.675 50 0 CCAARO CC(C)(CN1CC[NH2+]CC1)NS(=O)(=O)c1ccccc1 ZINC000022027386 624660434 /nfs/dbraw/zinc/66/04/34/624660434.db2.gz PTBDZPXGWGDMQV-UHFFFAOYSA-N 1 0 297.424 0.649 50 0 CCAARO [NH3+][C@@H](CO)C(=O)N1CCN(c2ccc(Cl)cc2)CC1 ZINC000888095981 631288130 /nfs/dbraw/zinc/28/81/30/631288130.db2.gz MVEGLMGXESATIH-LBPRGKRZSA-N 1 0 283.759 0.308 50 0 CCAARO Cc1cccnc1CN(C)c1nc2c(c(=O)[nH]1)CC[NH2+]CC2 ZINC000063881569 637249185 /nfs/dbraw/zinc/24/91/85/637249185.db2.gz VQVULGRRTVNFTI-UHFFFAOYSA-N 1 0 299.378 0.798 50 0 CCAARO CN1C(=O)N(Cc2cccnc2)C(=O)C12CC[NH+](C)CC2 ZINC000014740718 650422693 /nfs/dbraw/zinc/42/26/93/650422693.db2.gz BRBBRZOCLMKQNF-UHFFFAOYSA-N 1 0 288.351 0.940 50 0 CCAARO CN1CCC[C@](O)(C[NH2+]Cc2ccc3nonc3c2)C1=O ZINC000011841653 639467349 /nfs/dbraw/zinc/46/73/49/639467349.db2.gz BQFMWYAZKRJFEC-AWEZNQCLSA-N 1 0 290.323 0.296 50 0 CCAARO CC(C)C[N@@H+]1CCNC(=O)[C@@H]1CC(=O)NCCOC(C)C ZINC000012442997 639612509 /nfs/dbraw/zinc/61/25/09/639612509.db2.gz QEMNRLQSIDELSB-ZDUSSCGKSA-N 1 0 299.415 0.374 50 0 CCAARO CC1(C)[C@@H]([NH3+])C[C@@H]1NC(=O)c1ccc(-n2cnnn2)cc1 ZINC000398346655 811115134 /nfs/dbraw/zinc/11/51/34/811115134.db2.gz PVYNREAUEVNQBG-RYUDHWBXSA-N 1 0 286.339 0.518 50 0 CCAARO Cc1nnc(CSc2nnc(CC[NH3+])n2C)s1 ZINC000426484928 815676879 /nfs/dbraw/zinc/67/68/79/815676879.db2.gz XEKRMXBJRGETEV-UHFFFAOYSA-N 1 0 270.387 0.769 50 0 CCAARO C[N@@H+]1CCC[C@@H](CNc2nc(N)nc3n[nH]cc32)C1 ZINC000032592885 816381069 /nfs/dbraw/zinc/38/10/69/816381069.db2.gz PHFPAAUYKYJQFP-QMMMGPOBSA-N 1 0 261.333 0.689 50 0 CCAARO CCc1noc(CC[NH2+][C@H](C)CN2CCOCC2)n1 ZINC000823569378 821525845 /nfs/dbraw/zinc/52/58/45/821525845.db2.gz JAVOTEOAIJTKFP-LLVKDONJSA-N 1 0 268.361 0.485 50 0 CCAARO C[C@H](CS(C)(=O)=O)[N@H+](C)CCCn1cccn1 ZINC000823647179 821526089 /nfs/dbraw/zinc/52/60/89/821526089.db2.gz GDYLVSWXUNOZNF-LLVKDONJSA-N 1 0 259.375 0.638 50 0 CCAARO C[N@@H+]1CCCCC[C@H]1C(=O)NCCCN1CCCC1=O ZINC000823778701 821537324 /nfs/dbraw/zinc/53/73/24/821537324.db2.gz ZOUOIYDFWYGCJQ-ZDUSSCGKSA-N 1 0 281.400 0.990 50 0 CCAARO COCCC[N@@H+]1CC[C@@H](CNC(=O)c2ncc[nH]2)C1 ZINC000824390236 821627549 /nfs/dbraw/zinc/62/75/49/821627549.db2.gz XSCRBTLTCPVRCP-NSHDSACASA-N 1 0 266.345 0.498 50 0 CCAARO COCCCn1cnnc1CNC1CC[NH+](C)CC1 ZINC000824396928 821628955 /nfs/dbraw/zinc/62/89/55/821628955.db2.gz UFEMLNWYIIEENM-UHFFFAOYSA-N 1 0 267.377 0.498 50 0 CCAARO COCC[N@@H+]1CCC[C@H](CNC(=O)c2cccc(=O)[nH]2)C1 ZINC000824413125 821629816 /nfs/dbraw/zinc/62/98/16/821629816.db2.gz DWWBAKZPLXYJGA-GFCCVEGCSA-N 1 0 293.367 0.875 50 0 CCAARO NC(=O)NCC(=O)NCC[C@@H]1CCCC[N@@H+]1C1CCCC1 ZINC000827838692 821699877 /nfs/dbraw/zinc/69/98/77/821699877.db2.gz CFWOVPLCJKAMTI-ZDUSSCGKSA-N 1 0 296.415 0.958 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@@H]1CO)c1cncc(O)c1 ZINC000828710807 821811634 /nfs/dbraw/zinc/81/16/34/821811634.db2.gz HTOIDEKKRWLMPZ-GFCCVEGCSA-N 1 0 279.340 0.364 50 0 CCAARO Cc1nc2c(c(N3CC[C@@H](CO)C3)n1)CC[N@H+](C)CC2 ZINC000065382566 822217372 /nfs/dbraw/zinc/21/73/72/822217372.db2.gz SWBNPJRAURCOLT-GFCCVEGCSA-N 1 0 276.384 0.634 50 0 CCAARO CCCCNC(=O)[C@H](C)N1CN(CC[NH+](C)C)C(=O)[C@@H]1C ZINC000585116462 839605751 /nfs/dbraw/zinc/60/57/51/839605751.db2.gz XGAISKQLEQOCJT-STQMWFEESA-N 1 0 298.431 0.343 50 0 CCAARO CCCCNC(=O)[C@@H](C)N1CN(CC[NH+](C)C)C(=O)[C@H]1C ZINC000585116459 839606150 /nfs/dbraw/zinc/60/61/50/839606150.db2.gz XGAISKQLEQOCJT-CHWSQXEVSA-N 1 0 298.431 0.343 50 0 CCAARO CCC[C@H](C)NC(=O)[C@@H]1CCC[N@H+](C[C@@H](O)[C@@H](C)O)C1 ZINC000585117321 839607877 /nfs/dbraw/zinc/60/78/77/839607877.db2.gz YINZXNCJXOKTGB-REWJHTLYSA-N 1 0 286.416 0.745 50 0 CCAARO C[N@@H+]1CCC[C@@H]1C(=O)NC1(CO)CCSCC1 ZINC000585121344 839609696 /nfs/dbraw/zinc/60/96/96/839609696.db2.gz MQMDKCMIIPOAFF-SNVBAGLBSA-N 1 0 258.387 0.455 50 0 CCAARO CN(C)C(=O)CCNC(=O)CCC[NH+]1CCCCC1 ZINC000952861412 841571034 /nfs/dbraw/zinc/57/10/34/841571034.db2.gz FIFYTIMZISUBGI-UHFFFAOYSA-N 1 0 269.389 0.847 50 0 CCAARO [NH3+]CCc1cc(N[C@H]2CCCN(C(=O)C3CC3)C2)ncn1 ZINC000067712991 853866443 /nfs/dbraw/zinc/86/64/43/853866443.db2.gz CEWSCNHKLWQPGT-ZDUSSCGKSA-N 1 0 289.383 0.791 50 0 CCAARO O=C(c1ccncc1F)N1CC[C@H]2[NH2+]CCC[C@]2(CO)C1 ZINC000072144327 854027879 /nfs/dbraw/zinc/02/78/79/854027879.db2.gz ZTHZBBQRWZENPD-UKRRQHHQSA-N 1 0 293.342 0.797 50 0 CCAARO Cc1[nH]c2ccccc2c1CC(=O)NC[C@]1(O)CC[NH2+]C1 ZINC000072166043 854028402 /nfs/dbraw/zinc/02/84/02/854028402.db2.gz IHFSOJICYAOQLQ-INIZCTEOSA-N 1 0 287.363 0.859 50 0 CCAARO Cc1ccc(-c2noc([C@@H](N)CCCC[NH3+])n2)nn1 ZINC000095509966 185001257 /nfs/dbraw/zinc/00/12/57/185001257.db2.gz LRGRYHPXNUQFMM-VIFPVBQESA-N 1 0 262.317 0.964 50 0 CCAARO CCC[NH+]1CCC(CC(=O)NCc2cc(=O)[nH]cn2)CC1 ZINC000095509793 185001447 /nfs/dbraw/zinc/00/14/47/185001447.db2.gz DJBQCSKIBYDWBC-UHFFFAOYSA-N 1 0 292.383 0.898 50 0 CCAARO O=C(Cn1nccc1[C@@H]1CCC[NH2+]C1)NC1CCOCC1 ZINC000426386895 230416552 /nfs/dbraw/zinc/41/65/52/230416552.db2.gz MBAONCJQUWFZOO-GFCCVEGCSA-N 1 0 292.383 0.645 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CN(C(=O)CCC(F)(F)F)CCO1 ZINC000122902338 230394294 /nfs/dbraw/zinc/39/42/94/230394294.db2.gz DFQZXDHFNVZNGV-SFYZADRCSA-N 1 0 254.252 0.904 50 0 CCAARO Nc1nc(NCCc2cc[nH]n2)cc([C@H]2C[C@@H]([NH3+])C2)n1 ZINC000219875118 230397025 /nfs/dbraw/zinc/39/70/25/230397025.db2.gz OUNZOFTYNBJLFI-KYZUINATSA-N 1 0 273.344 0.641 50 0 CCAARO Cc1nc(N(C)C)ncc1C(=O)N1C[C@H]([NH3+])[C@@H](C2CC2)C1 ZINC000091914879 349478453 /nfs/dbraw/zinc/47/84/53/349478453.db2.gz ATSQICGOJGBWFS-OLZOCXBDSA-N 1 0 289.383 0.660 50 0 CCAARO CC(C)N1CCC[C@@H]([N@H+](C)CC(C)(CO)CO)C1=O ZINC000095975889 185050625 /nfs/dbraw/zinc/05/06/25/185050625.db2.gz JTSFHIZTAVUTAZ-GFCCVEGCSA-N 1 0 272.389 0.309 50 0 CCAARO Nc1ncc(Cl)cc1S(=O)(=O)N1CCC([NH3+])CC1 ZINC000095996577 185061335 /nfs/dbraw/zinc/06/13/35/185061335.db2.gz AFBPYVNSRHSPKD-UHFFFAOYSA-N 1 0 290.776 0.429 50 0 CCAARO Cn1cnc(S(=O)(=O)NCC2CC[NH+](C)CC2)c1 ZINC000096025666 185066642 /nfs/dbraw/zinc/06/66/42/185066642.db2.gz KPLSNGWURFVQPS-UHFFFAOYSA-N 1 0 272.374 0.040 50 0 CCAARO CCN(C(=O)CC1([NH3+])CCC1)[C@@H]1CCS(=O)(=O)C1 ZINC000094294463 349565690 /nfs/dbraw/zinc/56/56/90/349565690.db2.gz BQRUYPXHBKWIRW-SNVBAGLBSA-N 1 0 274.386 0.294 50 0 CCAARO [NH3+]CCc1nc(CS(=O)(=O)c2ccccc2)no1 ZINC000095095758 349589980 /nfs/dbraw/zinc/58/99/80/349589980.db2.gz BYALZGYDLBQBCV-UHFFFAOYSA-N 1 0 267.310 0.545 50 0 CCAARO CC[N@@H+]1CCC[C@H]1Cn1ncc(N(C)C)cc1=O ZINC000095355698 349601686 /nfs/dbraw/zinc/60/16/86/349601686.db2.gz MODMODOKSZBHSC-NSHDSACASA-N 1 0 250.346 0.794 50 0 CCAARO CCc1ncc(C(=O)NCCC[N@@H+]2CCC[C@H](O)C2)cn1 ZINC000095392266 349607213 /nfs/dbraw/zinc/60/72/13/349607213.db2.gz WGAQTDBXKKZNGM-ZDUSSCGKSA-N 1 0 292.383 0.616 50 0 CCAARO COCCNC(=O)N1CCC[C@@H]2C[N@H+](C)CC[C@H]21 ZINC000095452818 349612031 /nfs/dbraw/zinc/61/20/31/349612031.db2.gz LSCDNVFQFQNEMG-VXGBXAGGSA-N 1 0 255.362 0.759 50 0 CCAARO Cc1nonc1NC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000095482028 349614513 /nfs/dbraw/zinc/61/45/13/349614513.db2.gz PZPBZVUENHFGMC-UHFFFAOYSA-N 1 0 281.301 0.063 50 0 CCAARO CCNC(=O)CN1CCN(c2cc[nH+]c(C)c2)CC1 ZINC000096180808 349617992 /nfs/dbraw/zinc/61/79/92/349617992.db2.gz NTXCJYYSVAPNJF-UHFFFAOYSA-N 1 0 262.357 0.648 50 0 CCAARO CN(C(=O)CCc1ccnn1C)C1CC[NH2+]CC1 ZINC000097772905 349648126 /nfs/dbraw/zinc/64/81/26/349648126.db2.gz RQJNFGYOCAHOKO-UHFFFAOYSA-N 1 0 250.346 0.563 50 0 CCAARO CCc1cc(C(=O)NC[C@@H]2CCC[NH2+]C2)cc(=O)[nH]1 ZINC000097696230 349647089 /nfs/dbraw/zinc/64/70/89/349647089.db2.gz KMEXAUCXMHHHKR-SNVBAGLBSA-N 1 0 263.341 0.667 50 0 CCAARO Cc1ccc(CN2C(=O)N[C@@]3(CC[NH2+]C3)C2=O)cc1 ZINC000098212698 349654807 /nfs/dbraw/zinc/65/48/07/349654807.db2.gz CCBVRWGAIWZMRV-CQSZACIVSA-N 1 0 259.309 0.779 50 0 CCAARO C[NH+](C)CCNc1c(=O)c(=O)c1NCc1ccncc1 ZINC000101693156 349668409 /nfs/dbraw/zinc/66/84/09/349668409.db2.gz LMIXRRVMQKYSLM-UHFFFAOYSA-N 1 0 274.324 0.263 50 0 CCAARO O=C(C[C@@H]1NC(=O)c2ccccc21)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000102538553 349680641 /nfs/dbraw/zinc/68/06/41/349680641.db2.gz DODMUDLEDMOVEV-WDMOLILDSA-N 1 0 285.347 0.539 50 0 CCAARO OC1CCN(Cc2cc3n(n2)CCC[NH2+]C3)CC1 ZINC000601013341 362129678 /nfs/dbraw/zinc/12/96/78/362129678.db2.gz GZLVPFTYDICWBF-UHFFFAOYSA-N 1 0 250.346 0.333 50 0 CCAARO C[NH2+]C[C@@H](C)CNS(=O)(=O)C[C@@H]1CCCCO1 ZINC000178955170 290680476 /nfs/dbraw/zinc/68/04/76/290680476.db2.gz BWBZPHLOZNOYDS-MNOVXSKESA-N 1 0 264.391 0.330 50 0 CCAARO NC(=O)C[C@H]1CCCN(C(=O)[C@@H]([NH3+])c2ccccc2)C1 ZINC000119568598 349941976 /nfs/dbraw/zinc/94/19/76/349941976.db2.gz PIYKKCFRGKMKBD-RISCZKNCSA-N 1 0 275.352 0.800 50 0 CCAARO CNS(=O)(=O)CCC[NH2+][C@H]1CC(C)(C)OC1(C)C ZINC000119830341 349956095 /nfs/dbraw/zinc/95/60/95/349956095.db2.gz UBXVDWPBCRPSNR-JTQLQIEISA-N 1 0 278.418 0.861 50 0 CCAARO C[N@H+](CCO)C[C@H]1COCCN1C(=O)C1CCCCC1 ZINC000085469761 179075175 /nfs/dbraw/zinc/07/51/75/179075175.db2.gz LGQSHENRCLMMHT-AWEZNQCLSA-N 1 0 284.400 0.718 50 0 CCAARO Cc1cc(CC(=O)N2CC[C@H]([NH3+])C(C)(C)C2)[nH]n1 ZINC000262181274 137029938 /nfs/dbraw/zinc/02/99/38/137029938.db2.gz ZCQCKDPBLXYVGY-NSHDSACASA-N 1 0 250.346 0.846 50 0 CCAARO Cn1cc(C(=O)NCC(C)(C)[NH+](C)C)ccc1=O ZINC000344315689 137188650 /nfs/dbraw/zinc/18/86/50/137188650.db2.gz AEBZEHFXDIESBA-UHFFFAOYSA-N 1 0 251.330 0.455 50 0 CCAARO CC[C@@H](CO)[NH2+]Cc1ccc2c(c1)n(C)c(=O)n2C ZINC000002350459 347966275 /nfs/dbraw/zinc/96/62/75/347966275.db2.gz XPUICAPUNALBPC-NSHDSACASA-N 1 0 263.341 0.738 50 0 CCAARO C[NH+](C)CCCNC(=O)C(=O)NC1CCCCC1 ZINC000002848041 347974014 /nfs/dbraw/zinc/97/40/14/347974014.db2.gz OGQWZXMUHAAWDI-UHFFFAOYSA-N 1 0 255.362 0.503 50 0 CCAARO C[C@H](NC(=O)C(=O)NCC[NH+](C)C)c1ccccc1 ZINC000002853572 347974033 /nfs/dbraw/zinc/97/40/33/347974033.db2.gz ORFXAOFNICKTPT-NSHDSACASA-N 1 0 263.341 0.542 50 0 CCAARO OCC1(CO)COC2(CC[NH+](Cc3ccccc3)CC2)N1 ZINC000000214827 347942534 /nfs/dbraw/zinc/94/25/34/347942534.db2.gz UHLNYSPLDICQJV-UHFFFAOYSA-N 1 0 292.379 0.322 50 0 CCAARO O=S(=O)(c1ccc(N2CC[NH2+]CC2)cc1)N1CCCC1 ZINC000004245555 347991552 /nfs/dbraw/zinc/99/15/52/347991552.db2.gz NPOLHRPYNYKUNK-UHFFFAOYSA-N 1 0 295.408 0.881 50 0 CCAARO COc1ccc2[nH]c(C(=O)NCC[NH+](C)C)cc(=O)c2c1 ZINC000006265821 348004791 /nfs/dbraw/zinc/00/47/91/348004791.db2.gz RFGWZIDACDHVRK-UHFFFAOYSA-N 1 0 289.335 0.828 50 0 CCAARO CNC(=O)C1CC[NH+](CCC(=O)Nc2cc(C)on2)CC1 ZINC000012818064 348022603 /nfs/dbraw/zinc/02/26/03/348022603.db2.gz VDWLKSDXTHRYKX-UHFFFAOYSA-N 1 0 294.355 0.770 50 0 CCAARO CO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H]([NH3+])[C@H]1N ZINC000019798840 348070964 /nfs/dbraw/zinc/07/09/64/348070964.db2.gz AIOJNMKYPYMIQY-UCKQBZRPSA-N 1 0 280.324 0.127 50 0 CCAARO O=S1(=O)C[C@H](O)[C@@H]([NH2+]CCCc2ccccc2)C1 ZINC000013735451 348030736 /nfs/dbraw/zinc/03/07/36/348030736.db2.gz GBHFIYHKHQUKJC-STQMWFEESA-N 1 0 269.366 0.367 50 0 CCAARO CC(C)(C[NH3+])CNC1=NS(=O)(=O)c2ccccc21 ZINC000032222192 348132196 /nfs/dbraw/zinc/13/21/96/348132196.db2.gz BTBIUGYTSUWBOK-UHFFFAOYSA-N 1 0 267.354 0.710 50 0 CCAARO COc1ccc(C(=O)NC[C@@H]2C[NH2+]CCO2)c(OC)c1 ZINC000036285049 348163735 /nfs/dbraw/zinc/16/37/35/348163735.db2.gz FFZADLNWMQULFU-NSHDSACASA-N 1 0 280.324 0.422 50 0 CCAARO O=S(=O)(N[C@H]1CCC[NH2+]C1)c1cc(F)ccc1F ZINC000036961745 348175729 /nfs/dbraw/zinc/17/57/29/348175729.db2.gz DSXQOJYABKGADF-VIFPVBQESA-N 1 0 276.308 0.995 50 0 CCAARO OC[C@@H]1CC[C@H]2CN(c3ncc(F)cn3)CC[N@@H+]2C1 ZINC000044124328 348316815 /nfs/dbraw/zinc/31/68/15/348316815.db2.gz XRKCPDJKDFJNRF-PWSUYJOCSA-N 1 0 266.320 0.509 50 0 CCAARO COc1ccccc1NC(=O)CN1CC[C@H](C[NH3+])C1 ZINC000050247044 348472202 /nfs/dbraw/zinc/47/22/02/348472202.db2.gz RHXDISVQHPPTMJ-LLVKDONJSA-N 1 0 263.341 0.914 50 0 CCAARO CCn1cc(C[NH2+][C@H](C)CN2CCOCC2)cn1 ZINC000050539704 348476963 /nfs/dbraw/zinc/47/69/63/348476963.db2.gz GSUDWJKNLDYVQN-GFCCVEGCSA-N 1 0 252.362 0.713 50 0 CCAARO O=S(=O)(NC[C@H]1CCC[NH2+]1)N1CCc2ccccc2C1 ZINC000053254844 348523744 /nfs/dbraw/zinc/52/37/44/348523744.db2.gz XDKAIMUPUUTENR-CQSZACIVSA-N 1 0 295.408 0.631 50 0 CCAARO CC(C)N(C)S(=O)(=O)NCC[NH+]1CCCCC1 ZINC000058283523 348624796 /nfs/dbraw/zinc/62/47/96/348624796.db2.gz UDZZFBGQRYCUNO-UHFFFAOYSA-N 1 0 263.407 0.647 50 0 CCAARO O=C(Cn1cnnn1)NC[C@H](c1ccco1)[NH+]1CCCC1 ZINC000065443164 348716164 /nfs/dbraw/zinc/71/61/64/348716164.db2.gz GISATPXGVZPGLA-LLVKDONJSA-N 1 0 290.327 0.219 50 0 CCAARO Cc1nonc1OCC[NH2+][C@H](C)C(=O)Nc1nccs1 ZINC000065468617 348718569 /nfs/dbraw/zinc/71/85/69/348718569.db2.gz MQJXAMIGVLGKKC-SSDOTTSWSA-N 1 0 297.340 0.830 50 0 CCAARO CN1CC[C@H](C(=O)N2CCCC[C@H]2C[NH+](C)C)CC1=O ZINC000065467066 348718627 /nfs/dbraw/zinc/71/86/27/348718627.db2.gz BLQGMVFOERCOEM-STQMWFEESA-N 1 0 281.400 0.798 50 0 CCAARO Cc1nonc1OCC[NH2+][C@H](C)C(=O)NC1CCCC1 ZINC000065490838 348719101 /nfs/dbraw/zinc/71/91/01/348719101.db2.gz YTSJPLLWSIKYKH-SECBINFHSA-N 1 0 282.344 0.794 50 0 CCAARO Cn1cc(CCC(=O)NCC[N@H+](C)C2CC2)cn1 ZINC000063116529 348677138 /nfs/dbraw/zinc/67/71/38/348677138.db2.gz MTTSCCHAHJZXEG-UHFFFAOYSA-N 1 0 250.346 0.563 50 0 CCAARO OC[C@@H](O)C[N@H+](CCCn1ccnc1)Cc1ccncc1 ZINC000063870929 348694989 /nfs/dbraw/zinc/69/49/89/348694989.db2.gz DWQVZDGMLQVRDO-HNNXBMFYSA-N 1 0 290.367 0.524 50 0 CCAARO COC(=O)CN1CCC([NH2+][C@@H](C)CSC)CC1 ZINC000067678515 348781682 /nfs/dbraw/zinc/78/16/82/348781682.db2.gz YZLROVLSAPEFOI-JTQLQIEISA-N 1 0 260.403 0.965 50 0 CCAARO CNC(=O)[C@@H]1C[C@H]([NH3+])CN1C(=O)CCCc1cccs1 ZINC000067695808 348782452 /nfs/dbraw/zinc/78/24/52/348782452.db2.gz JVAXHTAUGLSURK-JQWIXIFHSA-N 1 0 295.408 0.745 50 0 CCAARO Cc1nc2c(c(C)n1)C[C@H](C[NH+]1CCC(O)(CO)CC1)O2 ZINC000067713001 348782488 /nfs/dbraw/zinc/78/24/88/348782488.db2.gz GXFDETFQPGACKI-GFCCVEGCSA-N 1 0 293.367 0.216 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@@H](n2cc(COC)nn2)C[NH2+]1 ZINC000067713433 348782511 /nfs/dbraw/zinc/78/25/11/348782511.db2.gz XJOPUVFQFKOECZ-NEPJUHHUSA-N 1 0 281.360 0.196 50 0 CCAARO CC(C)NC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cccnc1N ZINC000067740354 348783286 /nfs/dbraw/zinc/78/32/86/348783286.db2.gz UGWIXGONCVZDHF-NEPJUHHUSA-N 1 0 277.372 0.090 50 0 CCAARO CCN(CC)C(=O)[C@@H]1C[C@@H](n2cc(CN(C)C)nn2)C[NH2+]1 ZINC000067834411 348786741 /nfs/dbraw/zinc/78/67/41/348786741.db2.gz ZRWXTUVEGCGJCK-OLZOCXBDSA-N 1 0 294.403 0.111 50 0 CCAARO C=Cc1ccc(C(=O)N2C[C@H]([NH3+])C[C@H]2C(=O)NC)cc1 ZINC000067846746 348787380 /nfs/dbraw/zinc/78/73/80/348787380.db2.gz BLOINOLDSNRHSV-OLZOCXBDSA-N 1 0 273.336 0.617 50 0 CCAARO Cc1n[nH]c(C)c1Cc1nc(CN2CCN(C)CC2)no1 ZINC000067871297 348788191 /nfs/dbraw/zinc/78/81/91/348788191.db2.gz QNJOKFAWEXEHDO-UHFFFAOYSA-N 1 0 290.371 0.748 50 0 CCAARO CCC[N@H+](CCO)C[C@@H](O)COc1ccc2c(c1)OCO2 ZINC000067965217 348792073 /nfs/dbraw/zinc/79/20/73/348792073.db2.gz QYGPWGWSOKVYAC-GFCCVEGCSA-N 1 0 297.351 0.859 50 0 CCAARO CCNC(=O)NC(=O)CN1CCC[C@H]1C[NH+]1CCCCC1 ZINC000069077873 348829917 /nfs/dbraw/zinc/82/99/17/348829917.db2.gz AEGNUKHVCYAQGK-ZDUSSCGKSA-N 1 0 296.415 0.782 50 0 CCAARO Cn1ccnc1CN1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069560846 348852257 /nfs/dbraw/zinc/85/22/57/348852257.db2.gz SMGJFOLUPWGXKZ-CYBMUJFWSA-N 1 0 280.416 0.945 50 0 CCAARO C[C@@H]1CCCN(C(=O)C[NH2+][C@H]2CCc3ncnn3C2)C1 ZINC000069739224 348859530 /nfs/dbraw/zinc/85/95/30/348859530.db2.gz AVTRSNYOZRLPHR-NEPJUHHUSA-N 1 0 277.372 0.441 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]CC(=O)N2C[C@@H](C)O[C@@H](C)C2)c1 ZINC000069738506 348859690 /nfs/dbraw/zinc/85/96/90/348859690.db2.gz WXTTZGWOKGJENF-MCIONIFRSA-N 1 0 294.399 0.805 50 0 CCAARO CN1CCO[C@@H](C[NH2+]Cc2cccc(C(N)=O)c2)C1 ZINC000069810368 348862682 /nfs/dbraw/zinc/86/26/82/348862682.db2.gz BCGNFCVRKNZQNW-ZDUSSCGKSA-N 1 0 263.341 0.206 50 0 CCAARO CC(C)c1nc(CN2CCO[C@@H](C[NH+](C)C)C2)no1 ZINC000069951065 348868333 /nfs/dbraw/zinc/86/83/33/348868333.db2.gz LMPXKTRQLVDEIQ-NSHDSACASA-N 1 0 268.361 0.955 50 0 CCAARO CNC(=O)NC(=O)CN1CCC[C@@H]([NH+]2CCCCCC2)C1 ZINC000069980457 348869206 /nfs/dbraw/zinc/86/92/06/348869206.db2.gz GKBBFBSJXUIHGA-CYBMUJFWSA-N 1 0 296.415 0.782 50 0 CCAARO CO[C@H]1CN(C(=O)CCc2[nH]nc(C)c2C)CC[C@H]1[NH3+] ZINC000071774925 348911250 /nfs/dbraw/zinc/91/12/50/348911250.db2.gz QZAVCRJEGVKAOD-YPMHNXCESA-N 1 0 280.372 0.534 50 0 CCAARO O=C1CCCN1CC[NH2+][C@@H]1CCCN(c2cccnn2)C1 ZINC000071859703 348911766 /nfs/dbraw/zinc/91/17/66/348911766.db2.gz RKCKXRDFCJHYCD-CYBMUJFWSA-N 1 0 289.383 0.657 50 0 CCAARO O=C(CN1CCC[C@H]([NH+]2CCCC2)C1)NC1CC1 ZINC000071810962 348911772 /nfs/dbraw/zinc/91/17/72/348911772.db2.gz CWFNTGYHHGOYTB-ZDUSSCGKSA-N 1 0 251.374 0.825 50 0 CCAARO CCOC(=O)c1cn(CC[C@H]2CCCC[NH2+]2)nn1 ZINC000072233195 348916338 /nfs/dbraw/zinc/91/63/38/348916338.db2.gz KQVWXTWWHLDLFH-SNVBAGLBSA-N 1 0 252.318 0.987 50 0 CCAARO Cc1nnc2n1CCN(c1nc(N(C)C)cc(C)[nH+]1)C2 ZINC000072276455 348919100 /nfs/dbraw/zinc/91/91/00/348919100.db2.gz UVLSGUWIFAZCEA-UHFFFAOYSA-N 1 0 273.344 0.771 50 0 CCAARO C[C@@]1([C@@H]2CCC[N@H+](CCOCC3CC3)C2)NC(=O)NC1=O ZINC000072300806 348920094 /nfs/dbraw/zinc/92/00/94/348920094.db2.gz BPURLECTBMZBHJ-DOMZBBRYSA-N 1 0 295.383 0.723 50 0 CCAARO Cc1cc(NCCCN2CCOCC2)nc(N)[nH+]1 ZINC000075604570 349040998 /nfs/dbraw/zinc/04/09/98/349040998.db2.gz YWQKPDJJLJQWNS-UHFFFAOYSA-N 1 0 251.334 0.501 50 0 CCAARO O=[S@](CC[NH2+][C@H]1CCc2ncnn2C1)c1ccccc1 ZINC000075603456 349041018 /nfs/dbraw/zinc/04/10/18/349041018.db2.gz RDJWOAWKRZVPNX-YUNKPMOVSA-N 1 0 290.392 0.990 50 0 CCAARO Cc1cnn([C@@H](C)[C@H](C)[NH2+]CCCS(N)(=O)=O)c1 ZINC000075606753 349041855 /nfs/dbraw/zinc/04/18/55/349041855.db2.gz YSUBFGGPEQDJOE-QWRGUYRKSA-N 1 0 274.390 0.409 50 0 CCAARO Cc1nn(CCO)c(C)c1C[NH2+]CCn1cccn1 ZINC000075123377 349022806 /nfs/dbraw/zinc/02/28/06/349022806.db2.gz DDLJIIDLATVXBG-UHFFFAOYSA-N 1 0 263.345 0.479 50 0 CCAARO Cn1ccnc1C[NH2+]C[C@H]1CCCN1c1cccnn1 ZINC000075128998 349023028 /nfs/dbraw/zinc/02/30/28/349023028.db2.gz HTTMUBFZAWVMJH-GFCCVEGCSA-N 1 0 272.356 0.969 50 0 CCAARO CC[N@@H+]1CCC[C@@H](NC(=O)c2ccc(C)[nH]c2=O)C1 ZINC000075121920 349023506 /nfs/dbraw/zinc/02/35/06/349023506.db2.gz WEZLXTIJUUGJQO-LLVKDONJSA-N 1 0 263.341 0.897 50 0 CCAARO COCC(=O)N[C@H]1C[C@@H](CO)[N@H+](Cc2ccc(C)s2)C1 ZINC000075403544 349033871 /nfs/dbraw/zinc/03/38/71/349033871.db2.gz RLHCYJATCQNCMM-RYUDHWBXSA-N 1 0 298.408 0.754 50 0 CCAARO CNC(=O)CC1CC[NH+](CCOCCOC)CC1 ZINC000079474070 349178341 /nfs/dbraw/zinc/17/83/41/349178341.db2.gz NUPKBNMKIPBBQK-UHFFFAOYSA-N 1 0 258.362 0.498 50 0 CCAARO CCCn1nc(C(=O)N2C[C@H](C)[C@H]([NH+](C)C)C2)ccc1=O ZINC000078895557 349159043 /nfs/dbraw/zinc/15/90/43/349159043.db2.gz YMOUOLAQYZTLKQ-WCQYABFASA-N 1 0 292.383 0.675 50 0 CCAARO CCc1nc(C)sc1CN1CC[C@@H]([NH3+])[C@H](O)C1 ZINC000082107642 349290810 /nfs/dbraw/zinc/29/08/10/349290810.db2.gz XBUWZZDVEWUSGU-MWLCHTKSSA-N 1 0 255.387 0.908 50 0 CCAARO CC(C)[NH+]1CCN(C(=O)NCc2cc[nH]n2)CC1 ZINC000089885198 179876655 /nfs/dbraw/zinc/87/66/55/179876655.db2.gz DFHBEQDLGDGVDQ-UHFFFAOYSA-N 1 0 251.334 0.645 50 0 CCAARO COC[C@@H](NC(=O)c1cn(C2CC[NH2+]CC2)nn1)C(C)C ZINC000086698971 349345138 /nfs/dbraw/zinc/34/51/38/349345138.db2.gz MJKYQHFCRYCLMW-CYBMUJFWSA-N 1 0 295.387 0.603 50 0 CCAARO [NH3+]CCn1cc(C(=O)NCc2cccs2)nn1 ZINC000089698514 349401171 /nfs/dbraw/zinc/40/11/71/349401171.db2.gz KISJJYAMABJLAS-UHFFFAOYSA-N 1 0 251.315 0.228 50 0 CCAARO CCS(=O)(=O)NCCC[N@H+](C)[C@H]1CCSC1 ZINC000089936583 349414901 /nfs/dbraw/zinc/41/49/01/349414901.db2.gz JEVAMNINAGXMJD-JTQLQIEISA-N 1 0 266.432 0.753 50 0 CCAARO OCCn1ccnc1-c1cn(C2CC[NH2+]CC2)nn1 ZINC000091288810 180122005 /nfs/dbraw/zinc/12/20/05/180122005.db2.gz VTCBIFUPAWEFGW-UHFFFAOYSA-N 1 0 262.317 0.058 50 0 CCAARO C[NH+](C)C[C@@H]1CN(C(=O)c2ccccc2O)C[C@@H]1CO ZINC000091441243 180156470 /nfs/dbraw/zinc/15/64/70/180156470.db2.gz ZTNZQMNHGLQNEG-VXGBXAGGSA-N 1 0 278.352 0.634 50 0 CCAARO C[C@@H]1CCCN(S(=O)(=O)N[C@@H]2CCC[NH2+][C@@H]2C)C1 ZINC000091496872 180172298 /nfs/dbraw/zinc/17/22/98/180172298.db2.gz VQHUWJJPTLIVMN-IJLUTSLNSA-N 1 0 275.418 0.693 50 0 CCAARO CC(=O)c1ccc(N2C[C@H](CO)[C@H](C[NH+](C)C)C2)nc1 ZINC000091594274 180201183 /nfs/dbraw/zinc/20/11/83/180201183.db2.gz UXTPBGBEXXXQDD-ZIAGYGMSSA-N 1 0 277.368 0.891 50 0 CCAARO Cn1c(Cn2cccn2)nnc1C1CC[NH+](CCO)CC1 ZINC000091550779 180189092 /nfs/dbraw/zinc/18/90/92/180189092.db2.gz IEVSRIIBMLGVCG-UHFFFAOYSA-N 1 0 290.371 0.232 50 0 CCAARO C[NH+](C)C[C@@H]1CN(Cc2cccnc2N)C[C@@H]1CO ZINC000091736647 180244234 /nfs/dbraw/zinc/24/42/34/180244234.db2.gz JOIYBDVSKNDWSP-CHWSQXEVSA-N 1 0 264.373 0.266 50 0 CCAARO Cc1nonc1OCCNC(=O)[C@H]1CCCCC[N@H+]1C ZINC000091819811 180264166 /nfs/dbraw/zinc/26/41/66/180264166.db2.gz XXIIMWOADMSYMW-LLVKDONJSA-N 1 0 282.344 0.747 50 0 CCAARO Cc1cc(=O)n(CC(=O)N2C[C@H]([NH3+])[C@@H](C3CC3)C2)nc1C ZINC000092028570 180309691 /nfs/dbraw/zinc/30/96/91/180309691.db2.gz LXKCGVUXJYRJDR-OLZOCXBDSA-N 1 0 290.367 0.056 50 0 CCAARO CC1CC[NH+](C[C@@H](O)CNCc2cncn2C)CC1 ZINC000109076623 186242161 /nfs/dbraw/zinc/24/21/61/186242161.db2.gz YAGFIMKGASVQQX-AWEZNQCLSA-N 1 0 266.389 0.603 50 0 CCAARO CC(=O)N1CSC[C@H]1C(=O)N(C)C1CCC([NH3+])CC1 ZINC000161516748 350724307 /nfs/dbraw/zinc/72/43/07/350724307.db2.gz BUJAEGZYRYLIKT-MCIGGMRASA-N 1 0 285.413 0.636 50 0 CCAARO O=C1[C@@H](OCC2CC2)C2(CCOCC2)N1C1CC[NH2+]CC1 ZINC000169676664 350838140 /nfs/dbraw/zinc/83/81/40/350838140.db2.gz JJADJSKGZYJKAD-CQSZACIVSA-N 1 0 294.395 0.925 50 0 CCAARO Cc1cccnc1C(=O)N1C[C@@H](CO)C2(C1)CC[NH2+]CC2 ZINC000169789910 350840342 /nfs/dbraw/zinc/84/03/42/350840342.db2.gz UFAUKAKKIWFPGI-ZDUSSCGKSA-N 1 0 289.379 0.824 50 0 CCAARO CC[NH+](CC)CCNC(=O)C(=O)Nc1ccccc1O ZINC000170360559 350845201 /nfs/dbraw/zinc/84/52/01/350845201.db2.gz DYQZYZRCRPQMKS-UHFFFAOYSA-N 1 0 279.340 0.789 50 0 CCAARO CC(=O)N1CCC(CNc2cc[nH+]cc2C(N)=O)CC1 ZINC000184110156 351403388 /nfs/dbraw/zinc/40/33/88/351403388.db2.gz QOVBCLPRAXEZKU-UHFFFAOYSA-N 1 0 276.340 0.851 50 0 CCAARO Cn1cnn(CC[N@H+](C)Cc2ccc(F)cc2)c1=O ZINC000187398455 351541277 /nfs/dbraw/zinc/54/12/77/351541277.db2.gz ZYDCNXGKLYJJQW-UHFFFAOYSA-N 1 0 264.304 0.853 50 0 CCAARO CC[N@@H+]1CCC[C@@H](NC(=O)N[C@@H](C)C(=O)N(C)C)C1 ZINC000189979636 351708422 /nfs/dbraw/zinc/70/84/22/351708422.db2.gz WMKRAOUPSVOTDW-WDEREUQCSA-N 1 0 270.377 0.247 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1ccc(C[NH+](C)C)cc1 ZINC000195553974 351918466 /nfs/dbraw/zinc/91/84/66/351918466.db2.gz CYJAYUPXPVKMLC-KGLIPLIRSA-N 1 0 277.368 0.465 50 0 CCAARO O=C(C[C@H]1C[NH2+]CCO1)NCCOc1ccccc1F ZINC000215490825 351935793 /nfs/dbraw/zinc/93/57/93/351935793.db2.gz JFQHKQMMGBOYEL-NSHDSACASA-N 1 0 282.315 0.699 50 0 CCAARO Cc1nnc(CNC(=O)[C@@H]2CCc3nc[nH]c3C2)o1 ZINC000225511281 352007907 /nfs/dbraw/zinc/00/79/07/352007907.db2.gz ATTGHUSMYOXFCJ-MRVPVSSYSA-N 1 0 261.285 0.522 50 0 CCAARO Cc1cccc(C)c1OC1CN(C(=O)[C@@H]([NH3+])CO)C1 ZINC000219211244 351965520 /nfs/dbraw/zinc/96/55/20/351965520.db2.gz LARSRVMGOUKBBY-LBPRGKRZSA-N 1 0 264.325 0.213 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](CNC(=O)c2cccc(N)n2)C1 ZINC000220493591 351973559 /nfs/dbraw/zinc/97/35/59/351973559.db2.gz OOTDBNCCLQVPGN-LBPRGKRZSA-N 1 0 292.383 0.752 50 0 CCAARO CN1CCC(CNC(=O)c2ccc(O)cn2)([NH+](C)C)CC1 ZINC000221201794 351976910 /nfs/dbraw/zinc/97/69/10/351976910.db2.gz RNAOPOQBXOQSTJ-UHFFFAOYSA-N 1 0 292.383 0.543 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)N2C[C@H](C)O[C@@H](C)C2)c1 ZINC000229472903 352091815 /nfs/dbraw/zinc/09/18/15/352091815.db2.gz WXTTZGWOKGJENF-IHRRRGAJSA-N 1 0 294.399 0.805 50 0 CCAARO C[C@@H]1CCCN(C(=O)CCCn2cncn2)[C@H]1C[NH3+] ZINC000237488982 352267604 /nfs/dbraw/zinc/26/76/04/352267604.db2.gz LNBYZBZASPUZEB-NEPJUHHUSA-N 1 0 265.361 0.644 50 0 CCAARO Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CC[C@@H]([NH3+])C1 ZINC000237614742 352274966 /nfs/dbraw/zinc/27/49/66/352274966.db2.gz IKCPATNGEKUKCO-SNVBAGLBSA-N 1 0 282.365 0.572 50 0 CCAARO COc1ccsc1S(=O)(=O)N1CCC[C@H]1C[NH3+] ZINC000237119420 352244301 /nfs/dbraw/zinc/24/43/01/352244301.db2.gz NPPGXLKGFUMPGY-QMMMGPOBSA-N 1 0 276.383 0.869 50 0 CCAARO CN(CCN1CCCC1=O)C(=O)[C@@H]1CC[C@@H]([NH3+])C1 ZINC000237135029 352244901 /nfs/dbraw/zinc/24/49/01/352244901.db2.gz MHMVVWLYQPOHRT-GHMZBOCLSA-N 1 0 253.346 0.195 50 0 CCAARO C[C@H](CCc1ccccc1)[NH2+][C@@H]1CS(=O)(=O)C[C@H]1O ZINC000245245612 352317153 /nfs/dbraw/zinc/31/71/53/352317153.db2.gz FBJYIKUTEXSHKY-MRVWCRGKSA-N 1 0 283.393 0.755 50 0 CCAARO CCOC[C@H](O)C[N@@H+]1CCCC[C@H]1CN1CCOCC1 ZINC000245339305 352317161 /nfs/dbraw/zinc/31/71/61/352317161.db2.gz RVQZKEZYTGZOSQ-LSDHHAIUSA-N 1 0 286.416 0.571 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@H]3CCC[C@H]3[NH3+])CC2)no1 ZINC000237729256 352280861 /nfs/dbraw/zinc/28/08/61/352280861.db2.gz CIHALRBHBGVISC-UONOGXRCSA-N 1 0 292.383 0.755 50 0 CCAARO O=C(c1ccc(N2CCOCC2)c(F)c1)N1CC[NH2+]CC1 ZINC000237908968 352289229 /nfs/dbraw/zinc/28/92/29/352289229.db2.gz RAXCWVVLJWPEID-UHFFFAOYSA-N 1 0 293.342 0.708 50 0 CCAARO Nc1ncc(Cl)cc1S(=O)(=O)N1CC[C@@H]([NH3+])C1 ZINC000237986493 352293292 /nfs/dbraw/zinc/29/32/92/352293292.db2.gz JEAIOAFEFMGUDI-SSDOTTSWSA-N 1 0 276.749 0.039 50 0 CCAARO C[C@@H](C[NH+]1CCOCC1)C(=O)NCc1cccnc1N ZINC000240163591 352303779 /nfs/dbraw/zinc/30/37/79/352303779.db2.gz JCCLASPCLPXYLI-NSHDSACASA-N 1 0 278.356 0.248 50 0 CCAARO Nc1nc(NCc2ncc[nH]2)cc([C@H]2C[C@@H](O)C2)[nH+]1 ZINC000244852766 352313920 /nfs/dbraw/zinc/31/39/20/352313920.db2.gz UYIMLWXIDRUDLK-OCAPTIKFSA-N 1 0 260.301 0.632 50 0 CCAARO C[NH2+][C@@H](C)C(=O)N(C)CCc1noc(C(C)C)n1 ZINC000244858504 352314367 /nfs/dbraw/zinc/31/43/67/352314367.db2.gz VMJXOUYMQARSNH-VIFPVBQESA-N 1 0 254.334 0.802 50 0 CCAARO NC(=O)[C@H]1CCC[N@@H+]1CCC(=O)Nc1cccnc1 ZINC000244858593 352314382 /nfs/dbraw/zinc/31/43/82/352314382.db2.gz VOBQTRLKMZVVCY-LLVKDONJSA-N 1 0 262.313 0.360 50 0 CCAARO CN(CC(=O)NC[C@@H]1C[C@H](F)C[NH2+]1)Cc1ccncc1 ZINC000244842320 352314395 /nfs/dbraw/zinc/31/43/95/352314395.db2.gz UOMFCGOAOFOUMI-STQMWFEESA-N 1 0 280.347 0.330 50 0 CCAARO O[C@H]1CN(c2ncc(Cl)cn2)C[C@H]1[NH+]1CCCC1 ZINC000252477982 352515612 /nfs/dbraw/zinc/51/56/12/352515612.db2.gz YZQAIIKNNQXPBJ-MNOVXSKESA-N 1 0 268.748 0.775 50 0 CCAARO CC(=O)N1CC[C@H](C(=O)N2C[C@H](C)[NH2+][C@@H](C)C2)C1 ZINC000252656474 352521623 /nfs/dbraw/zinc/52/16/23/352521623.db2.gz GMDBUOYORHWFCL-NHCYSSNCSA-N 1 0 253.346 0.064 50 0 CCAARO C[C@H](C[NH3+])N(C)S(=O)(=O)c1cn2c(n1)CCCC2 ZINC000261615617 352562433 /nfs/dbraw/zinc/56/24/33/352562433.db2.gz AXUQWLJENPCTTN-SECBINFHSA-N 1 0 272.374 0.187 50 0 CCAARO CCS(=O)(=O)c1ccc(C(=O)N2CC[NH2+][C@H](C)C2)cc1 ZINC000155213502 188191365 /nfs/dbraw/zinc/19/13/65/188191365.db2.gz UFIJZWBSIANEIN-LLVKDONJSA-N 1 0 296.392 0.914 50 0 CCAARO O=C(NC[C@H](O)c1ccccc1Cl)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299747979 354044327 /nfs/dbraw/zinc/04/43/27/354044327.db2.gz FQXKUAKRMBIXFE-ZHAHWJHGSA-N 1 0 284.743 0.212 50 0 CCAARO O=C(NCc1cc(F)cc(F)c1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299748725 354045768 /nfs/dbraw/zinc/04/57/68/354045768.db2.gz HYUUEBYIACHXGO-QWRGUYRKSA-N 1 0 256.252 0.304 50 0 CCAARO CCc1c(C)nn(C)c1NC(=O)N[C@@H]1C[NH2+]CC[C@H]1O ZINC000299758060 354047918 /nfs/dbraw/zinc/04/79/18/354047918.db2.gz ADGNCKNIPPAODC-GHMZBOCLSA-N 1 0 281.360 0.135 50 0 CCAARO Nc1cc(C(=O)NC[C@@H]2CC[N@@H+](C3CCCC3)C2)[nH]n1 ZINC000299759532 354048987 /nfs/dbraw/zinc/04/89/87/354048987.db2.gz OGSQSQVKAVNHCN-JTQLQIEISA-N 1 0 277.372 0.986 50 0 CCAARO COCC(=O)N[C@H](CC(C)C)c1nnc2n1CC[NH2+]CC2 ZINC000299772955 354049636 /nfs/dbraw/zinc/04/96/36/354049636.db2.gz DFKFRQDIVGIFIP-LLVKDONJSA-N 1 0 295.387 0.274 50 0 CCAARO Cc1csc(CCCNC(=O)C[C@H]2C[NH2+]CCO2)n1 ZINC000299773976 354050497 /nfs/dbraw/zinc/05/04/97/354050497.db2.gz HCFKSYHKFFVUMH-NSHDSACASA-N 1 0 283.397 0.879 50 0 CCAARO CCCn1cc(NC(=O)N(C)[C@H]2CC[N@H+](C)C2)nn1 ZINC000299790225 354052693 /nfs/dbraw/zinc/05/26/93/354052693.db2.gz BMMJTSLKHAUHKN-JTQLQIEISA-N 1 0 266.349 0.856 50 0 CCAARO Cc1cc(F)ccc1NC(=O)NC[C@]1(O)CC[NH2+]C1 ZINC000299801840 354054242 /nfs/dbraw/zinc/05/42/42/354054242.db2.gz QKLOLGNOXLWYHN-ZDUSSCGKSA-N 1 0 267.304 0.980 50 0 CCAARO O=C(NCc1noc(-c2ccccc2)n1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299801118 354054421 /nfs/dbraw/zinc/05/44/21/354054421.db2.gz WFRVEULJPKGLRC-MNOVXSKESA-N 1 0 288.307 0.076 50 0 CCAARO Cc1cccnc1CN1CCN(C(=O)[C@@H]2C=CC[NH2+]2)CC1 ZINC000299799763 354054489 /nfs/dbraw/zinc/05/44/89/354054489.db2.gz ZXPBFVRBGPXKBE-AWEZNQCLSA-N 1 0 286.379 0.562 50 0 CCAARO C[C@H](O)C[NH+]1CCN(c2ccnc(N(C)C)n2)CC1 ZINC000330365445 354327326 /nfs/dbraw/zinc/32/73/26/354327326.db2.gz MESULRDLRQAGSZ-NSHDSACASA-N 1 0 265.361 0.045 50 0 CCAARO O=S(=O)(Cc1ccccc1F)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000367832728 357282785 /nfs/dbraw/zinc/28/27/85/357282785.db2.gz PHKQUNGVMAPKGY-GXFFZTMASA-N 1 0 284.356 0.949 50 0 CCAARO C[C@@H](CS(C)(=O)=O)[NH2+]CCN1CCCCC1=O ZINC000405465365 357827016 /nfs/dbraw/zinc/82/70/16/357827016.db2.gz BBTRQBSSPBCFPD-JTQLQIEISA-N 1 0 262.375 0.022 50 0 CCAARO CCn1nccc1C(=O)N1C[C@@H](CO)C2(C1)CC[NH2+]CC2 ZINC000409420102 358110748 /nfs/dbraw/zinc/11/07/48/358110748.db2.gz SNINVWDUKUAJEB-LBPRGKRZSA-N 1 0 292.383 0.337 50 0 CCAARO O=C(N[C@@H]1C[N@@H+](CC2CC2)C[C@H]1CO)c1ccncc1 ZINC000409421614 358111789 /nfs/dbraw/zinc/11/17/89/358111789.db2.gz HUYFYFYAPWZMDP-UONOGXRCSA-N 1 0 275.352 0.514 50 0 CCAARO Cc1c[nH]c(CN2CC[C@@H](C[NH+](C)C)[C@H](O)C2)n1 ZINC000584886614 359226367 /nfs/dbraw/zinc/22/63/67/359226367.db2.gz ANQRXDNCCXFMOX-NWDGAFQWSA-N 1 0 252.362 0.463 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@@H](CO)C1)c1cc(O)ccc1F ZINC000584894372 359234551 /nfs/dbraw/zinc/23/45/51/359234551.db2.gz XBGIOOWXIQFFSS-LLVKDONJSA-N 1 0 296.342 0.965 50 0 CCAARO CO[C@H]1C[C@H]2CC[C@@H](C1)N2C(=O)CN(C)C1CC[NH2+]CC1 ZINC000584895181 359235369 /nfs/dbraw/zinc/23/53/69/359235369.db2.gz JESOWHIQILIXTR-FICVDOATSA-N 1 0 295.427 0.839 50 0 CCAARO CCS(=O)(=O)CCN(C)C(=O)CC1CC[NH2+]CC1 ZINC000584895694 359236166 /nfs/dbraw/zinc/23/61/66/359236166.db2.gz OJAJGAURQYWTEP-UHFFFAOYSA-N 1 0 276.402 0.269 50 0 CCAARO CCOCC(=O)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000584897351 359238291 /nfs/dbraw/zinc/23/82/91/359238291.db2.gz LTSDZPLKJFBRAI-RYUDHWBXSA-N 1 0 256.346 0.081 50 0 CCAARO [NH3+]C1(C(=O)NCCCc2cc(=O)[nH][nH]2)CCCCC1 ZINC000585136740 359251652 /nfs/dbraw/zinc/25/16/52/359251652.db2.gz QZGGKLRBOLVPEN-UHFFFAOYSA-N 1 0 266.345 0.826 50 0 CCAARO Cc1c(C[NH2+][C@H](C)CNS(=O)(=O)C2CC2)cnn1C ZINC000584884375 359223770 /nfs/dbraw/zinc/22/37/70/359223770.db2.gz GOWRZQYCNNNIIO-SECBINFHSA-N 1 0 286.401 0.288 50 0 CCAARO C[NH+]1CCC(O)(CNC(=O)c2cc(O)ccc2F)CC1 ZINC000584884556 359223827 /nfs/dbraw/zinc/22/38/27/359223827.db2.gz MWHAEYXEZLEZBM-UHFFFAOYSA-N 1 0 282.315 0.718 50 0 CCAARO CCOC(=O)N1CC[C@H]([NH2+]CCc2ncnn2C)C1 ZINC000584884959 359224007 /nfs/dbraw/zinc/22/40/07/359224007.db2.gz RVBDSAJQFJFEPT-JTQLQIEISA-N 1 0 267.333 0.178 50 0 CCAARO [NH3+]CCOc1ccc(F)cc1C(=O)N[C@H]1CCCNC1=O ZINC000426497268 283440242 /nfs/dbraw/zinc/44/02/42/283440242.db2.gz OFXZXPLJTOJHMT-NSHDSACASA-N 1 0 295.314 0.172 50 0 CCAARO NC(=O)c1ccc(/C=C\C(=O)N2CCC[C@H]2C[NH3+])cc1 ZINC000493066914 237377888 /nfs/dbraw/zinc/37/78/88/237377888.db2.gz ZAGODEGKAWKJMP-UJZCVKTISA-N 1 0 273.336 0.748 50 0 CCAARO Cc1oc(-c2cnn(C)c2)nc1C(=O)N1CC[NH2+][C@H](C)C1 ZINC000179179160 189175320 /nfs/dbraw/zinc/17/53/20/189175320.db2.gz ICIFLGBQYNKAHV-SECBINFHSA-N 1 0 289.339 0.817 50 0 CCAARO COC[C@]1(C(=O)OC(C)(C)C)CCCN1CCO ZINC000599483764 361718708 /nfs/dbraw/zinc/71/87/08/361718708.db2.gz HFWYLRKWAXVEAA-ZDUSSCGKSA-N 1 0 259.346 0.801 50 0 CCAARO Cc1ccc(OCC(=O)N2C[C@H]([NH+](C)C)C[C@H]2CO)cc1 ZINC000219627813 189720245 /nfs/dbraw/zinc/72/02/45/189720245.db2.gz BZYPLGBAUXBYOR-KGLIPLIRSA-N 1 0 292.379 0.897 50 0 CCAARO CC(=O)NCCNc1cc(C2CC([NH3+])C2)nc(N(C)C)n1 ZINC000220273357 189722852 /nfs/dbraw/zinc/72/28/52/189722852.db2.gz IYIDYJRZEPAVIP-UHFFFAOYSA-N 1 0 292.387 0.295 50 0 CCAARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]C[C@@H](O)Cn2cccn2)c1 ZINC000229570183 189800120 /nfs/dbraw/zinc/80/01/20/189800120.db2.gz NPQYCHNJWLJQMF-MGPQQGTHSA-N 1 0 277.372 0.988 50 0 CCAARO Cc1csc(S(=O)(=O)N2C[C@H](O)[C@@H]([NH+](C)C)C2)c1 ZINC000632350411 370999319 /nfs/dbraw/zinc/99/93/19/370999319.db2.gz KLSGEZGQDDHHPB-UWVGGRQHSA-N 1 0 290.410 0.352 50 0 CCAARO COc1ccccc1OCCN(C)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000237145039 189865421 /nfs/dbraw/zinc/86/54/21/189865421.db2.gz KLIQXTSNWAZXGR-RYUDHWBXSA-N 1 0 294.351 0.255 50 0 CCAARO O=C([C@@H]1CCCC[NH2+]1)N1CCC[C@H](n2cncn2)C1 ZINC000158812167 284464605 /nfs/dbraw/zinc/46/46/05/284464605.db2.gz HVCPRUIUAFEKIZ-RYUDHWBXSA-N 1 0 263.345 0.584 50 0 CCAARO Cc1ccccc1OCCCN(C)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000253393012 189987595 /nfs/dbraw/zinc/98/75/95/189987595.db2.gz VGFKVHIWNAONCJ-KBPBESRZSA-N 1 0 292.379 0.945 50 0 CCAARO CN1C[C@@H](C(=O)N2CCCC[C@H]2C[NH+](C)C)CC1=O ZINC000065464044 284540929 /nfs/dbraw/zinc/54/09/29/284540929.db2.gz LIOYUKCOUYNTKV-RYUDHWBXSA-N 1 0 267.373 0.407 50 0 CCAARO Cc1nc2ccccc2n1CCNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000040828722 184550125 /nfs/dbraw/zinc/55/01/25/184550125.db2.gz VTOMPDDKERYYJC-YPMHNXCESA-N 1 0 288.351 0.184 50 0 CCAARO COCCn1cnnc1CN(C)C[C@@H]1CCC[N@@H+]1C ZINC000252488298 285194428 /nfs/dbraw/zinc/19/44/28/285194428.db2.gz IORKNGMVJJRMMN-LBPRGKRZSA-N 1 0 267.377 0.451 50 0 CCAARO CC[N@@H+]1CCC[C@@H]1CNC(=O)CCS(C)(=O)=O ZINC000075489713 285256794 /nfs/dbraw/zinc/25/67/94/285256794.db2.gz BRRITUSWYALBPD-SNVBAGLBSA-N 1 0 262.375 0.022 50 0 CCAARO CCC[C@H]([NH3+])C(=O)N[C@@H](CCSC)C(=O)OC ZINC000002172693 388755861 /nfs/dbraw/zinc/75/58/61/388755861.db2.gz VBKZYWWMOVNWTB-IUCAKERBSA-N 1 0 262.375 0.525 50 0 CCAARO CC(C)c1ccc(OC[C@@H](O)C[NH+](CCO)CCO)cc1 ZINC000002272843 388756500 /nfs/dbraw/zinc/75/65/00/388756500.db2.gz HQUGCCLHWWKUBN-HNNXBMFYSA-N 1 0 297.395 0.836 50 0 biogenic CCAARO CCN1CCC[C@@H]1C[NH2+]C[C@H](O)COC[C@@H]1CCCO1 ZINC000022877213 388798170 /nfs/dbraw/zinc/79/81/70/388798170.db2.gz YRDKALRBQVJZKD-ILXRZTDVSA-N 1 0 286.416 0.617 50 0 CCAARO C[C@H](C1CC1)[N@H+](C[C@H](O)CN1CCOCC1)C1CC1 ZINC000044950130 388873484 /nfs/dbraw/zinc/87/34/84/388873484.db2.gz WEOWVDHYEFNROC-IUODEOHRSA-N 1 0 268.401 0.942 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)Cn2cccn2)C1 ZINC000048232201 388888092 /nfs/dbraw/zinc/88/80/92/388888092.db2.gz IGKOAPGLUCDUDM-ZDUSSCGKSA-N 1 0 280.372 0.356 50 0 CCAARO COC(=O)C1CCN(C(=O)C[NH+]2CCCC2)CC1 ZINC000048343267 388890244 /nfs/dbraw/zinc/89/02/44/388890244.db2.gz FRFQNZSKNDPIDF-UHFFFAOYSA-N 1 0 254.330 0.494 50 0 CCAARO CN1C[C@@H](C(=O)NC[C@H](c2cccs2)[NH+](C)C)CC1=O ZINC000046144116 388875798 /nfs/dbraw/zinc/87/57/98/388875798.db2.gz RDZXIPTXUVPKRL-WDEREUQCSA-N 1 0 295.408 0.945 50 0 CCAARO CC[NH+]1CCN([C@@H](C)CNC(=O)c2cnc(C)cn2)CC1 ZINC000046947368 388877942 /nfs/dbraw/zinc/87/79/42/388877942.db2.gz WFJKCEPYGOBTIG-ZDUSSCGKSA-N 1 0 291.399 0.541 50 0 CCAARO Cn1cc(CCNC(=O)N[C@H]2CC[N@@H+]3CCCC[C@H]23)cn1 ZINC000046993502 388879163 /nfs/dbraw/zinc/87/91/63/388879163.db2.gz FUKIVJOHMLMBHJ-UONOGXRCSA-N 1 0 291.399 0.889 50 0 CCAARO O=C(CCc1cc2n(n1)CCC[NH2+]C2)N1CC=C[C@@H]1CO ZINC000072429665 388963606 /nfs/dbraw/zinc/96/36/06/388963606.db2.gz ZWEDBGLQNWZAFE-CYBMUJFWSA-N 1 0 290.367 0.068 50 0 CCAARO CN(Cc1ccc(-n2cccn2)cc1)C(=O)[C@@H]([NH3+])CO ZINC000072448559 388964658 /nfs/dbraw/zinc/96/46/58/388964658.db2.gz ZHJOJTOBSAHWNY-ZDUSSCGKSA-N 1 0 274.324 0.150 50 0 CCAARO CN(C[C@H]1CCCO1)c1nc(N)nc2c1CC[NH2+]CC2 ZINC000072477099 388965303 /nfs/dbraw/zinc/96/53/03/388965303.db2.gz SVIXUTQDYVXAFE-SNVBAGLBSA-N 1 0 277.372 0.362 50 0 CCAARO C[NH+](C)C[C@H]1CN(c2ncnc3[nH]ccc32)CCO1 ZINC000069774159 388951946 /nfs/dbraw/zinc/95/19/46/388951946.db2.gz USHHHIDQZBJPEI-JTQLQIEISA-N 1 0 261.329 0.725 50 0 CCAARO CCOC(=O)N1CCN(c2nc(N)cc(C)[nH+]2)CC1 ZINC000075172830 388982804 /nfs/dbraw/zinc/98/28/04/388982804.db2.gz OBAZEEGALBSTGH-UHFFFAOYSA-N 1 0 265.317 0.646 50 0 CCAARO CCOCC[N@@H+]1CCC[C@@H](c2cc(C(N)=O)[nH]n2)C1 ZINC000078900235 388990964 /nfs/dbraw/zinc/99/09/64/388990964.db2.gz KSASMTUSHTUIEP-SNVBAGLBSA-N 1 0 266.345 0.725 50 0 CCAARO Cc1ccc(C(=O)N2CCOC[C@H]2C[N@H+](C)CCO)cc1 ZINC000085469790 389006993 /nfs/dbraw/zinc/00/69/93/389006993.db2.gz VHBJJDRXZMPVDU-OAHLLOKOSA-N 1 0 292.379 0.760 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)c2c(F)cc(F)cc2F)CCO1 ZINC000086995718 389008314 /nfs/dbraw/zinc/00/83/14/389008314.db2.gz BTFHDNFNJUZIIE-MRVPVSSYSA-N 1 0 274.242 0.904 50 0 CCAARO O=S(=O)(NC1C[NH2+]C1)c1ccccc1OC(F)(F)F ZINC000090289283 389020447 /nfs/dbraw/zinc/02/04/47/389020447.db2.gz LIDHHMXXWJZSCU-UHFFFAOYSA-N 1 0 296.270 0.835 50 0 CCAARO C[C@H](CC[NH+](C)C)NS(=O)(=O)c1cccnc1 ZINC000096428390 389060833 /nfs/dbraw/zinc/06/08/33/389060833.db2.gz CAOOCDOGDAXHNH-SNVBAGLBSA-N 1 0 257.359 0.700 50 0 CCAARO CCOC(C[N@@H+]1C[C@H]2OCCN(C)[C@H]2C1)OCC ZINC000097161673 389067292 /nfs/dbraw/zinc/06/72/92/389067292.db2.gz ASAGKKBKOXBURC-NWDGAFQWSA-N 1 0 258.362 0.400 50 0 CCAARO CCCS(=O)(=O)N(C)C[C@H](O)C[NH+]1CCC(C)CC1 ZINC000095974699 389043342 /nfs/dbraw/zinc/04/33/42/389043342.db2.gz AVWGRXOVOHLGSC-ZDUSSCGKSA-N 1 0 292.445 0.751 50 0 CCAARO CC[C@@H]([NH3+])C(=O)N1CCCN(c2cccnn2)CC1 ZINC000095971703 389043845 /nfs/dbraw/zinc/04/38/45/389043845.db2.gz XSPPODKNAAQWCS-LLVKDONJSA-N 1 0 263.345 0.253 50 0 CCAARO Cc1nc(CC(=O)NCC[N@@H+]2CCCC[C@@H]2CO)cs1 ZINC000096138075 389045399 /nfs/dbraw/zinc/04/53/99/389045399.db2.gz HZNSQHXWYHRXAT-CYBMUJFWSA-N 1 0 297.424 0.957 50 0 CCAARO O=C(N[C@@H]1COC2(C1)CC[NH2+]CC2)c1ccn[nH]1 ZINC000216401005 389133310 /nfs/dbraw/zinc/13/33/10/389133310.db2.gz GDCXXZLFPRQURP-VIFPVBQESA-N 1 0 250.302 0.051 50 0 CCAARO C[NH+](C)[C@H]1[C@@H]2OCC[C@@H]2[C@@H]1NC(=O)c1[nH]nc(N)c1Cl ZINC000220226165 389139060 /nfs/dbraw/zinc/13/90/60/389139060.db2.gz VZLIPQMIOXLOAT-NXZMPTJDSA-N 1 0 299.762 0.093 50 0 CCAARO CCOC(C[N@H+]1C[C@@H]2[C@H](C1)OCCN2C)OCC ZINC000221862484 389140377 /nfs/dbraw/zinc/14/03/77/389140377.db2.gz ASAGKKBKOXBURC-NEPJUHHUSA-N 1 0 258.362 0.400 50 0 CCAARO C[N@H+](CCN1CCOCC1)[C@H]1Cc2ccccc2[C@H]1O ZINC000252511640 389264745 /nfs/dbraw/zinc/26/47/45/389264745.db2.gz IZLMUVQGPNKVDN-JKSUJKDBSA-N 1 0 276.380 0.909 50 0 CCAARO Cn1cnc(C(=O)Nc2nc3c(s2)C[C@@H]([NH3+])CC3)c1 ZINC000261600754 389273173 /nfs/dbraw/zinc/27/31/73/389273173.db2.gz PZIVVPGCBOVYQP-ZETCQYMHSA-N 1 0 277.353 0.945 50 0 CCAARO Cc1oc2nc[nH]c(=O)c2c1C(=O)N1C[C@@H](C)[NH2+][C@H](C)C1 ZINC000153480752 389301133 /nfs/dbraw/zinc/30/11/33/389301133.db2.gz UFICIDLRDQLJCQ-HTQZYQBOSA-N 1 0 290.323 0.647 50 0 CCAARO Cc1noc(CCC(=O)N2C[C@H](C)[NH2+][C@@H](C)C2)n1 ZINC000153486311 389301853 /nfs/dbraw/zinc/30/18/53/389301853.db2.gz BEFNLYVPWIUYAX-IUCAKERBSA-N 1 0 252.318 0.519 50 0 CCAARO C[C@H]1CN(C(=O)CCCn2ccnc2)C[C@H](C)[NH2+]1 ZINC000153560697 389303156 /nfs/dbraw/zinc/30/31/56/389303156.db2.gz UXQAREXGBXBHKC-RYUDHWBXSA-N 1 0 250.346 0.872 50 0 CCAARO COCCC[NH2+][C@@H]1CCC[C@@H]1CNS(C)(=O)=O ZINC000408516901 389373089 /nfs/dbraw/zinc/37/30/89/389373089.db2.gz XLPHGVWZTWWAPM-GHMZBOCLSA-N 1 0 264.391 0.330 50 0 CCAARO CC(C)C[C@H](C[NH3+])CC(=O)OCC(=O)N1CCOCC1 ZINC000408525734 389373951 /nfs/dbraw/zinc/37/39/51/389373951.db2.gz YSRJESGNCVBSMB-LBPRGKRZSA-N 1 0 286.372 0.400 50 0 CCAARO COC[C@H](O)C[NH+]1CCN(c2nc3ccccc3[nH]2)CC1 ZINC000170071588 389455428 /nfs/dbraw/zinc/45/54/28/389455428.db2.gz QUIGWLBCDZXBAU-GFCCVEGCSA-N 1 0 290.367 0.692 50 0 CCAARO C[C@H](C(=O)NCCCOc1cccnc1)[NH+](C)C ZINC000426395131 389664650 /nfs/dbraw/zinc/66/46/50/389664650.db2.gz GCWCATICONWUEC-LLVKDONJSA-N 1 0 251.330 0.917 50 0 CCAARO Cn1c(SCC(=O)NC2CC2)nnc1[C@@H]1CCC[NH2+]C1 ZINC000426530427 389671871 /nfs/dbraw/zinc/67/18/71/389671871.db2.gz MPQZYEUXEBSFEQ-SECBINFHSA-N 1 0 295.412 0.653 50 0 CCAARO Cc1[nH]nc(C(=O)NC[C@H]2COCC[N@@H+](C)C2)c1Cl ZINC000426738998 389677644 /nfs/dbraw/zinc/67/76/44/389677644.db2.gz GAJPTQJOAWHQLO-SECBINFHSA-N 1 0 286.763 0.680 50 0 CCAARO C[C@@H](C(=O)NCCN1CCCOC1=O)n1ccnc1 ZINC000426737521 389677775 /nfs/dbraw/zinc/67/77/75/389677775.db2.gz OKIVAJDWSAYLDW-JTQLQIEISA-N 1 0 266.301 0.403 50 0 CCAARO CCCN(Cc1nccn1C)C(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000426722684 389677868 /nfs/dbraw/zinc/67/78/68/389677868.db2.gz SSECVKTVUYCFIZ-LLVKDONJSA-N 1 0 299.396 0.593 50 0 CCAARO NC(=O)[C@H]1C[NH+](Cc2ccc(Cl)s2)C[C@@H]1C(N)=O ZINC000585116580 390357754 /nfs/dbraw/zinc/35/77/54/390357754.db2.gz BNKZJZQJBGLOBX-YUMQZZPRSA-N 1 0 287.772 0.420 50 0 CCAARO CN(C(=O)Cn1c2ccccc2[nH]c1=O)C1CC[NH2+]CC1 ZINC000237086347 131003513 /nfs/dbraw/zinc/00/35/13/131003513.db2.gz KOOAYPJNWLHYOK-UHFFFAOYSA-N 1 0 288.351 0.540 50 0 CCAARO CS(=O)(=O)c1cccc(C(=O)N[C@@H]2[C@H]3C[NH2+]C[C@H]32)c1 ZINC000250957325 131128115 /nfs/dbraw/zinc/12/81/15/131128115.db2.gz SNNVOBAWUAPGKI-GDNZZTSVSA-N 1 0 280.349 0.038 50 0 CCAARO Cc1ccc(OCCNC(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000269186022 132127188 /nfs/dbraw/zinc/12/71/88/132127188.db2.gz HCACXSAPQNMSBG-WCQYABFASA-N 1 0 264.325 0.213 50 0 CCAARO CNC(=O)C1CC[NH+](CC(=O)N2CCCC[C@@H]2C)CC1 ZINC000012333953 170476709 /nfs/dbraw/zinc/47/67/09/170476709.db2.gz KIVDFILOCICIPR-LBPRGKRZSA-N 1 0 281.400 0.845 50 0 CCAARO CC[C@@H](C)[N@H+](CCOC)Cc1cc(=O)n(C)c(=O)n1C ZINC000048235172 411655572 /nfs/dbraw/zinc/65/55/72/411655572.db2.gz HFGPGPNSDTZHIB-LLVKDONJSA-N 1 0 283.372 0.331 50 0 CCAARO CCC[NH+]1CCN(C(=O)[C@H]2CC(=O)N(C3CC3)C2)CC1 ZINC000048654118 411661675 /nfs/dbraw/zinc/66/16/75/411661675.db2.gz UGXAQCPRSXFQPE-LBPRGKRZSA-N 1 0 279.384 0.552 50 0 CCAARO Cc1nnc(CN(C)[C@H]2CC[N@H+](C[C@H]3CCOC3)C2)o1 ZINC000107353883 411698853 /nfs/dbraw/zinc/69/88/53/411698853.db2.gz AWJOMHPZROZMPO-OLZOCXBDSA-N 1 0 280.372 0.921 50 0 CCAARO Cc1ncn(CCNC(=O)c2cnc(N)s2)c1C ZINC000584902393 411835011 /nfs/dbraw/zinc/83/50/11/411835011.db2.gz TVJDCAKXFKEDPB-UHFFFAOYSA-N 1 0 265.342 0.969 50 0 CCAARO O[C@@H](COCc1ccccc1)CN1CC[NH2+]CC1 ZINC000019909023 170920997 /nfs/dbraw/zinc/92/09/97/170920997.db2.gz YIHQJPKHTNNGBO-CQSZACIVSA-N 1 0 250.342 0.469 50 0 CCAARO CC(=O)NCc1nc(-c2c(C)ncc3c2CC[NH2+]C3)no1 ZINC000020204541 171069298 /nfs/dbraw/zinc/06/92/98/171069298.db2.gz NGIWPMBQPXPPLE-UHFFFAOYSA-N 1 0 287.323 0.722 50 0 CCAARO CC(=O)N1CCN(C(=O)CC[N@H+]2CCC[C@H](C)C2)CC1 ZINC000020608374 171267564 /nfs/dbraw/zinc/26/75/64/171267564.db2.gz WUEAYOSHDCKICK-ZDUSSCGKSA-N 1 0 281.400 0.799 50 0 CCAARO C[NH+]1CCN(CCOCCOc2ccccc2CO)CC1 ZINC000020653545 171269582 /nfs/dbraw/zinc/26/95/82/171269582.db2.gz NDDMJSVBXSESNM-UHFFFAOYSA-N 1 0 294.395 0.822 50 0 CCAARO C[NH+]1CCN(CCCNS(=O)(=O)c2ccccc2)CC1 ZINC000020727756 171270812 /nfs/dbraw/zinc/27/08/12/171270812.db2.gz SAZQMNBIFJGZBH-UHFFFAOYSA-N 1 0 297.424 0.602 50 0 CCAARO O=S(=O)(NC1CC[NH2+]CC1)c1ccccc1F ZINC000022175365 171370567 /nfs/dbraw/zinc/37/05/67/171370567.db2.gz IQBTUMHKCRSCNV-UHFFFAOYSA-N 1 0 258.318 0.856 50 0 CCAARO CC(C)C[N@@H+]1CCO[C@@H](CNC(=O)c2cnccn2)C1 ZINC000022693467 171396151 /nfs/dbraw/zinc/39/61/51/171396151.db2.gz GZFJXXGQPUCJCL-LBPRGKRZSA-N 1 0 278.356 0.563 50 0 CCAARO CCCN(C(=O)c1cnn(C)c1C)[C@H]1CC[NH2+]C1 ZINC000037540104 173261469 /nfs/dbraw/zinc/26/14/69/173261469.db2.gz UXAQZDRYDDDRJK-NSHDSACASA-N 1 0 250.346 0.943 50 0 CCAARO CC(C)[C@H](O)C[N@@H+]1CCC[C@@]2(CCS(=O)(=O)C2)C1 ZINC000660734096 414466927 /nfs/dbraw/zinc/46/69/27/414466927.db2.gz IFRWLENUUZITDU-CHWSQXEVSA-N 1 0 275.414 0.904 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CCCCN1S(=O)(=O)c1cnn(C)c1 ZINC000063193998 175684552 /nfs/dbraw/zinc/68/45/52/175684552.db2.gz CWGWTRRKQAEMOI-ONGXEEELSA-N 1 0 272.374 0.311 50 0 CCAARO C[C@@H](Cn1cccn1)[NH2+]Cc1cccc(OCC(N)=O)c1 ZINC000069419313 175828494 /nfs/dbraw/zinc/82/84/94/175828494.db2.gz KLACEHRZEBXJJQ-LBPRGKRZSA-N 1 0 288.351 0.926 50 0 CCAARO CCOCC(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069952095 175864281 /nfs/dbraw/zinc/86/42/81/175864281.db2.gz NFHFQSRWVSLXQD-GFCCVEGCSA-N 1 0 272.389 0.574 50 0 CCAARO C[NH+](C)CC[C@@H]1CN(C(=O)CCCc2cn[nH]c2)CCO1 ZINC000071388784 176147884 /nfs/dbraw/zinc/14/78/84/176147884.db2.gz UWUHLLGTFCQANM-CQSZACIVSA-N 1 0 294.399 0.912 50 0 CCAARO CC(C)[C@@H]1CN(C(=O)CNC(N)=O)CCC[N@@H+]1CC1CC1 ZINC000071551834 176196594 /nfs/dbraw/zinc/19/65/94/176196594.db2.gz LOBMALQWCDLREI-ZDUSSCGKSA-N 1 0 296.415 0.624 50 0 CCAARO CN(CCO)c1nc(-c2ccncc2)nc2c1CC[NH2+]C2 ZINC000071748734 176259628 /nfs/dbraw/zinc/25/96/28/176259628.db2.gz SNBXHFXTMZSKPL-UHFFFAOYSA-N 1 0 285.351 0.613 50 0 CCAARO CN(Cc1[nH]nc2c1CCCCC2)C(=O)[C@@H]1C[NH2+]CCO1 ZINC000072163416 176330437 /nfs/dbraw/zinc/33/04/37/176330437.db2.gz JYUNVVMFUQKBGD-AWEZNQCLSA-N 1 0 292.383 0.625 50 0 CCAARO CCn1c(N)nc2cc(C(=O)N3CCC([NH3+])CC3)cnc21 ZINC000077354593 177256203 /nfs/dbraw/zinc/25/62/03/177256203.db2.gz RQFODXGLOHPKAD-UHFFFAOYSA-N 1 0 288.355 0.597 50 0 CCAARO CCc1ncc(S(C)(=O)=O)c([C@@H]2CCC[NH2+]C2)n1 ZINC000077452101 177270424 /nfs/dbraw/zinc/27/04/24/177270424.db2.gz GFOKHUTZSIHRPP-SECBINFHSA-N 1 0 269.370 0.910 50 0 CCAARO CN1CCc2n[nH]c(C(=O)N3C[C@@H]4CC[N@H+](C)[C@@H]4C3)c2C1 ZINC000077519722 177277592 /nfs/dbraw/zinc/27/75/92/177277592.db2.gz ZGXKGXPKRJNTIW-GXFFZTMASA-N 1 0 289.383 0.174 50 0 CCAARO CCC1(CNC(=O)NC[C@H]2C[N@H+](C)CCN2C)CC1 ZINC000078358530 177335004 /nfs/dbraw/zinc/33/50/04/177335004.db2.gz FXWBSZMTNVDVLX-LBPRGKRZSA-N 1 0 268.405 0.722 50 0 CCAARO COC(=O)CCC[N@@H+]1CCCC[C@H]1C(=O)N1CCOCC1 ZINC000078760711 177383417 /nfs/dbraw/zinc/38/34/17/177383417.db2.gz XZPHELQSGKJJCG-ZDUSSCGKSA-N 1 0 298.383 0.653 50 0 CCAARO Nc1ccc(C(=O)N2CCC[C@]3(CC[NH2+]C3)C2)cn1 ZINC000067642562 544447068 /nfs/dbraw/zinc/44/70/68/544447068.db2.gz TUJULCFDXRVEHP-CQSZACIVSA-N 1 0 260.341 0.880 50 0 CCAARO CSC[C@@H]1CC[N@H+](CCCN2C(=O)CNC2=O)C1 ZINC000072292494 544452436 /nfs/dbraw/zinc/45/24/36/544452436.db2.gz DXRYHBWSMHAFGW-SNVBAGLBSA-N 1 0 271.386 0.613 50 0 CCAARO COCCNC(=O)N1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@@H]2C1 ZINC000098013149 544553974 /nfs/dbraw/zinc/55/39/74/544553974.db2.gz LBQKLWSATKNSSZ-YNEHKIRRSA-N 1 0 267.373 0.759 50 0 CCAARO Cn1ncc2c1nc(Cl)nc2N1CC[NH+](C)CC1 ZINC000020867026 274902386 /nfs/dbraw/zinc/90/23/86/274902386.db2.gz UERTUFOQNCOCAE-UHFFFAOYSA-N 1 0 266.736 0.769 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N1CC[C@@](O)(C(F)(F)F)C1 ZINC000161819945 275702404 /nfs/dbraw/zinc/70/24/04/275702404.db2.gz MJESIOKBAUCBPP-CBAPKCEASA-N 1 0 254.252 0.495 50 0 CCAARO C[NH2+]C[C@@H](C)C(=O)N1CCO[C@](C)(c2cnn(C)c2)C1 ZINC000237176523 277025352 /nfs/dbraw/zinc/02/53/52/277025352.db2.gz QEOSQRXJRCNCMZ-RISCZKNCSA-N 1 0 280.372 0.350 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1sc(C)nc1C ZINC000134024027 277344859 /nfs/dbraw/zinc/34/48/59/277344859.db2.gz NXEXKUZPDHFPJV-IUCAKERBSA-N 1 0 255.343 0.477 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1cc(C)c(F)cc1F ZINC000135415829 277750811 /nfs/dbraw/zinc/75/08/11/277750811.db2.gz KDPPOLXZHUNEKE-RYUDHWBXSA-N 1 0 270.279 0.990 50 0 CCAARO CCN1CC[NH+](C[C@@H](C)CNC(=O)NC2CC2)CC1 ZINC000071822714 279358539 /nfs/dbraw/zinc/35/85/39/279358539.db2.gz UVSMZEYLRPXPLC-LBPRGKRZSA-N 1 0 268.405 0.722 50 0 CCAARO C[C@H](CCc1ccccc1)[NH+](C[C@@H](O)CO)C[C@@H](O)CO ZINC000003278308 289505452 /nfs/dbraw/zinc/50/54/52/289505452.db2.gz PDMNKRKXSRNWIZ-FVQBIDKESA-N 1 0 297.395 0.016 50 0 CCAARO NC(=O)C[C@@H]1CCCN(C(=O)[C@H]2CCC[C@H]2[NH3+])C1 ZINC000299738531 295054577 /nfs/dbraw/zinc/05/45/77/295054577.db2.gz CAGOCBQMOMPFPK-GARJFASQSA-N 1 0 253.346 0.228 50 0 CCAARO C[C@H](CNC(=O)N[C@@H](C)c1nncn1C)[NH+]1CCCC1 ZINC000065439655 298730964 /nfs/dbraw/zinc/73/09/64/298730964.db2.gz HYUPDYUIBLDFFA-MNOVXSKESA-N 1 0 280.376 0.660 50 0 CCAARO Cc1cc(C)n(CC[NH2+][C@H](C)CN2CCOCC2)c(=O)n1 ZINC000067514715 301239412 /nfs/dbraw/zinc/23/94/12/301239412.db2.gz DRAPGPNURGPHNE-CYBMUJFWSA-N 1 0 294.399 0.170 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)CCN2CCCCCC2=O)C1 ZINC000534576180 328309951 /nfs/dbraw/zinc/30/99/51/328309951.db2.gz GKOGBLSWUIFPFA-LBPRGKRZSA-N 1 0 267.373 0.729 50 0 CCAARO C[C@H](C(=O)NCCn1ccnn1)[NH+]1CCCCCC1 ZINC000534584133 328311057 /nfs/dbraw/zinc/31/10/57/328311057.db2.gz UVQJPPQTOAWIMV-GFCCVEGCSA-N 1 0 265.361 0.659 50 0 CCAARO C[NH+]1CCC(O)(C(=O)NCc2cccc(CO)c2)CC1 ZINC000534590935 328318144 /nfs/dbraw/zinc/31/81/44/328318144.db2.gz FSMBABBIVTVSMH-UHFFFAOYSA-N 1 0 278.352 0.252 50 0 CCAARO O=C(c1nc2cccnc2[nH]1)N1C[C@@H]2CC[C@H]1C[NH2+]C2 ZINC000534632915 328332082 /nfs/dbraw/zinc/33/20/82/328332082.db2.gz TUXIUCZDFOJFER-ZJUUUORDSA-N 1 0 271.324 0.782 50 0 CCAARO O=S(=O)(NC[C@@H]1CCC[NH2+]1)c1ccc2[nH]cnc2c1 ZINC000534650455 328336789 /nfs/dbraw/zinc/33/67/89/328336789.db2.gz COUJFWCPEXEXAJ-VIFPVBQESA-N 1 0 280.353 0.593 50 0 CCAARO C[C@H](CCNC(=O)c1cncc(O)c1)[NH+]1CCN(C)CC1 ZINC000534651081 328337013 /nfs/dbraw/zinc/33/70/13/328337013.db2.gz DKFYJJDJKFTSOU-GFCCVEGCSA-N 1 0 292.383 0.543 50 0 CCAARO C[C@@H]1CN(c2ccc(-c3nccn3C)nn2)CC[NH2+]1 ZINC000534649201 328343837 /nfs/dbraw/zinc/34/38/37/328343837.db2.gz KXQSISAIOYPBFT-SNVBAGLBSA-N 1 0 258.329 0.675 50 0 CCAARO O=C(NCCN1CC[NH2+]CC1)c1cccc2c1CCC2=O ZINC000534666214 328345263 /nfs/dbraw/zinc/34/52/63/328345263.db2.gz ROUULFJHDHKXSG-UHFFFAOYSA-N 1 0 287.363 0.451 50 0 CCAARO O=C(CCC(F)(F)F)NC[C@@H]1CC[NH2+]C[C@H]1O ZINC000534663404 328351246 /nfs/dbraw/zinc/35/12/46/328351246.db2.gz IWSZVGHLEOPQOZ-JGVFFNPUSA-N 1 0 254.252 0.416 50 0 CCAARO Cc1cc(F)ccc1C(=O)NC[C@@H]1CC[NH2+]C[C@H]1O ZINC000534675435 328356131 /nfs/dbraw/zinc/35/61/31/328356131.db2.gz SCQBOOFCALZJRN-GXFFZTMASA-N 1 0 266.316 0.834 50 0 CCAARO [NH3+]CCNS(=O)(=O)c1ccc(Br)cc1 ZINC000004369091 326811441 /nfs/dbraw/zinc/81/14/41/326811441.db2.gz VSTXANIIZJECGG-UHFFFAOYSA-N 1 0 279.159 0.686 50 0 CCAARO O[C@@]1(CNCCOc2cccc3cccnc32)CC[NH2+]C1 ZINC000077420852 327132177 /nfs/dbraw/zinc/13/21/77/327132177.db2.gz PIMYGGMGSAIKIO-INIZCTEOSA-N 1 0 287.363 0.928 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)CCCc1cccs1 ZINC000067872200 524088324 /nfs/dbraw/zinc/08/83/24/524088324.db2.gz JVAXHTAUGLSURK-PWSUYJOCSA-N 1 0 295.408 0.745 50 0 CCAARO CC[N@@H+]1CCCC[C@@H]1CNc1cc(C(N)=O)ncn1 ZINC000585138499 545102736 /nfs/dbraw/zinc/10/27/36/545102736.db2.gz WRDUCWZZNSQPNQ-SNVBAGLBSA-N 1 0 263.345 0.284 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C2)cc1C ZINC000052093376 525077699 /nfs/dbraw/zinc/07/76/99/525077699.db2.gz HEOTWOWFUUIXNQ-JTQLQIEISA-N 1 0 270.354 0.644 50 0 CCAARO Cn1cc(C[NH2+][C@@H]2CCCN(c3ncccn3)C2)nn1 ZINC000054860028 527222116 /nfs/dbraw/zinc/22/21/16/527222116.db2.gz JGSKWFIMLMYQDK-LLVKDONJSA-N 1 0 273.344 0.364 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)c2n[nH]c(=O)c3ccccc32)C1 ZINC000045949094 527364666 /nfs/dbraw/zinc/36/46/66/527364666.db2.gz BZKYBMSTDKQPOH-MRVPVSSYSA-N 1 0 258.281 0.096 50 0 CCAARO Cc1cc(C)n(C[C@@H](C)[NH2+]CCc2nc(N)cc(=O)[nH]2)n1 ZINC000670442359 545235417 /nfs/dbraw/zinc/23/54/17/545235417.db2.gz ZPJCHDBEBWXBJP-SNVBAGLBSA-N 1 0 290.371 0.799 50 0 CCAARO Cc1ncn(C)c1C(=O)N1C[C@H](O)[C@@H]([NH+]2CCCC2)C1 ZINC000670446656 545235694 /nfs/dbraw/zinc/23/56/94/545235694.db2.gz MNZSRJDSYLCJRL-RYUDHWBXSA-N 1 0 278.356 0.010 50 0 CCAARO COc1cccc2ncn(C[C@H]3C[NH2+]CCO3)c(=O)c21 ZINC000670444984 545235449 /nfs/dbraw/zinc/23/54/49/545235449.db2.gz ZCSITLUDZMWOHC-SNVBAGLBSA-N 1 0 275.308 0.394 50 0 CCAARO C[NH+](C)C[C@@H]1COCCN(C(=O)c2cscn2)C1 ZINC000670451056 545235750 /nfs/dbraw/zinc/23/57/50/545235750.db2.gz CIOCYPHZIBFXEP-JTQLQIEISA-N 1 0 269.370 0.793 50 0 CCAARO [NH3+][C@@H](Cc1c[nH]cn1)c1ncnn1CC(F)(F)F ZINC000670448953 545235868 /nfs/dbraw/zinc/23/58/68/545235868.db2.gz FDHZBLMYMMPWEP-ZETCQYMHSA-N 1 0 260.223 0.806 50 0 CCAARO CCOCC(=O)N1CCC(C(=O)N[C@H]2CC[N@H+](C)C2)CC1 ZINC000670464130 545236670 /nfs/dbraw/zinc/23/66/70/545236670.db2.gz CKFAZRWCECLJEG-ZDUSSCGKSA-N 1 0 297.399 0.082 50 0 CCAARO CN(CC(=O)N1CCOCC1)C[C@@H]1CC[N@H+](C)C1(C)C ZINC000670468096 545236881 /nfs/dbraw/zinc/23/68/81/545236881.db2.gz BJTPHLZYYIASKJ-ZDUSSCGKSA-N 1 0 283.416 0.507 50 0 CCAARO O[C@H]1CN(Cc2nc(C3CC3)no2)C[C@@H]1[NH+]1CCCCC1 ZINC000670473725 545237458 /nfs/dbraw/zinc/23/74/58/545237458.db2.gz ZSFOBOCXOODHIO-STQMWFEESA-N 1 0 292.383 0.978 50 0 CCAARO Cc1cc(NC[C@H]2C[C@H](c3nncn3C)C[C@H]2O)cc[nH+]1 ZINC000685940459 545871235 /nfs/dbraw/zinc/87/12/35/545871235.db2.gz AXCGRJSLKWAPCX-OUCADQQQSA-N 1 0 287.367 0.907 50 0 CCAARO COc1cc(NC(=O)[C@H]2C=CC[NH2+]2)cc(-n2cnnn2)c1 ZINC000952985565 617206009 /nfs/dbraw/zinc/20/60/09/617206009.db2.gz FRUJPYYGYJUQEQ-GFCCVEGCSA-N 1 0 286.295 0.137 50 0 CCAARO CN(C(=O)c1cn(-c2ccc(F)cc2)nn1)[C@@H]1CC[NH2+]C1 ZINC000179072738 632479334 /nfs/dbraw/zinc/47/93/34/632479334.db2.gz OLOPWKJTTMUOOY-GFCCVEGCSA-N 1 0 289.314 0.840 50 0 CCAARO C/C=C(\C)CN1CC[C@@H]([NH+]2CCC(O)CC2)[C@H](O)C1 ZINC000012199056 639593784 /nfs/dbraw/zinc/59/37/84/639593784.db2.gz GZRAUZURHZVBOX-LZIVIPDOSA-N 1 0 268.401 0.845 50 0 CCAARO COc1cnc(N2CC[NH+](C)CC2)nc1-c1ccnn1C ZINC000019227232 650994870 /nfs/dbraw/zinc/99/48/70/650994870.db2.gz DTDIAMMWIOPKRX-UHFFFAOYSA-N 1 0 288.355 0.638 50 0 CCAARO Nc1ncc(/C=C/C(=O)NCCC[NH+]2CCCC2)cn1 ZINC000952966742 649613393 /nfs/dbraw/zinc/61/33/93/649613393.db2.gz WTLRXVNJQDAOLW-SNAWJCMRSA-N 1 0 275.356 0.674 50 0 CCAARO CCNC(=O)[C@@H]1C[C@H](n2cc(Cc3ccccc3)nn2)C[NH2+]1 ZINC000067817868 791152857 /nfs/dbraw/zinc/15/28/57/791152857.db2.gz UCSKRZMEYYSLRD-GJZGRUSLSA-N 1 0 299.378 0.908 50 0 CCAARO CC(C)[N@@H+]1CCO[C@H](CC(=O)NCc2csc(N)n2)C1 ZINC000821758522 821469569 /nfs/dbraw/zinc/46/95/69/821469569.db2.gz GQOZQQOFFXBRKF-LLVKDONJSA-N 1 0 298.412 0.841 50 0 CCAARO CC[N@@H+]1CCCC[C@H]1CNC(=O)CCCS(N)(=O)=O ZINC000823113173 821506124 /nfs/dbraw/zinc/50/61/24/821506124.db2.gz DRAJHYXYOCRKBM-NSHDSACASA-N 1 0 291.417 0.046 50 0 CCAARO CC[C@H](C)[C@H]1C(=O)N2C[C@H]([NH+](C)C)C[C@H]2C(=O)N1C ZINC000823441453 821520918 /nfs/dbraw/zinc/52/09/18/821520918.db2.gz BMYNZWWVKSMWGU-USZNOCQGSA-N 1 0 267.373 0.404 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)NCC[C@@H]2CCOC2)CC1 ZINC000823778386 821536371 /nfs/dbraw/zinc/53/63/71/821536371.db2.gz SHCUIFBNPVZKPQ-CYBMUJFWSA-N 1 0 269.389 0.167 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)c1ccc(N)nc1 ZINC000827561383 821682900 /nfs/dbraw/zinc/68/29/00/821682900.db2.gz LAPWUIPDOBCKEK-UHFFFAOYSA-N 1 0 271.324 0.631 50 0 CCAARO O=C(NCCOc1ccccc1F)[C@@H]1C=CC[NH2+]1 ZINC000827690919 821688607 /nfs/dbraw/zinc/68/86/07/821688607.db2.gz ISFKIALXFGPXRA-NSHDSACASA-N 1 0 250.273 0.849 50 0 CCAARO CN1C(=O)CCCC[C@H]1C(=O)NCCC[NH+]1CCCC1 ZINC000581785410 822277894 /nfs/dbraw/zinc/27/78/94/822277894.db2.gz IVFZOQZMYLSABO-ZDUSSCGKSA-N 1 0 281.400 0.990 50 0 CCAARO CC[C@H](C(=O)NCCC(=O)N1CCCC1)[N@H+](C)CC ZINC000952868560 841572001 /nfs/dbraw/zinc/57/20/01/841572001.db2.gz CCYFLFFTSWLLAL-GFCCVEGCSA-N 1 0 269.389 0.845 50 0 CCAARO CC(C)[C@H]1C=CCN1C(=O)[C@H]1CCC[N@H+](CC(N)=O)C1 ZINC000952869479 841573661 /nfs/dbraw/zinc/57/36/61/841573661.db2.gz LJSJMRORFIPRHS-QWHCGFSZSA-N 1 0 279.384 0.607 50 0 CCAARO CN1CCN(C(=O)c2ncc[nH]2)CC12CC[NH+](C)CC2 ZINC000067805412 853867830 /nfs/dbraw/zinc/86/78/30/853867830.db2.gz SIGUGYNUMIIOOV-UHFFFAOYSA-N 1 0 277.372 0.262 50 0 CCAARO O=C(Cn1cc2ccccc2n1)NC[C@@H]1CC[NH2+]C[C@H]1O ZINC000072147377 854028166 /nfs/dbraw/zinc/02/81/66/854028166.db2.gz LGMGANYCZHDZQO-SMDDNHRTSA-N 1 0 288.351 0.123 50 0 CCAARO C[C@H](Nc1ncnc2c1CC[NH2+]CC2)c1nnc(N)s1 ZINC000072475305 854039085 /nfs/dbraw/zinc/03/90/85/854039085.db2.gz FKVUPXVVDGDXBL-ZETCQYMHSA-N 1 0 291.384 0.772 50 0 CCAARO COCC1(CNC(=O)[C@H](C)C[NH+]2CCOCC2)CCC1 ZINC000337654649 214199477 /nfs/dbraw/zinc/19/94/77/214199477.db2.gz NBFSAFNYEHZQGC-CYBMUJFWSA-N 1 0 284.400 0.888 50 0 CCAARO CC(=O)NCc1ccc(N2C[C@H]([NH3+])[C@@H](C3CC3)C2)nc1 ZINC000095354463 349601918 /nfs/dbraw/zinc/60/19/18/349601918.db2.gz YUHQKIOHJAOOLV-KGLIPLIRSA-N 1 0 274.368 0.891 50 0 CCAARO Cc1cc(CNC(=O)[C@@H]2CC(=O)N(CC[NH+](C)C)C2)no1 ZINC000095371384 349603869 /nfs/dbraw/zinc/60/38/69/349603869.db2.gz LVDJBZGDLKPEBP-LLVKDONJSA-N 1 0 294.355 0.009 50 0 CCAARO CC(C)Cc1cc(-c2cn(C[C@@H]3C[NH2+]CCO3)nn2)n[nH]1 ZINC000095374055 349604324 /nfs/dbraw/zinc/60/43/24/349604324.db2.gz RHUKZWWPPDLOHM-LBPRGKRZSA-N 1 0 290.371 0.855 50 0 CCAARO O=C(Cn1cc([C@@H]2CCC[NH2+]C2)nn1)N1CCCC1 ZINC000095384652 349606451 /nfs/dbraw/zinc/60/64/51/349606451.db2.gz ARQJNUYYJILAKI-LLVKDONJSA-N 1 0 263.345 0.368 50 0 CCAARO C[C@H]1CCC[N@H+](CCNC(=O)c2cccc(=O)n2C)C1 ZINC000095441084 349612153 /nfs/dbraw/zinc/61/21/53/349612153.db2.gz PODCCUHILFWNBO-LBPRGKRZSA-N 1 0 277.368 0.847 50 0 CCAARO CC[C@H](CO)[NH+]1CCN(CC(=O)N2CCC(C)CC2)CC1 ZINC000096441651 529386978 /nfs/dbraw/zinc/38/69/78/529386978.db2.gz MXTBUJPENHKZQZ-OAHLLOKOSA-N 1 0 297.443 0.633 50 0 CCAARO O=S1(=O)CCN(C2CC[NH+](CC3CCC3)CC2)CC1 ZINC000097147512 349629966 /nfs/dbraw/zinc/62/99/66/349629966.db2.gz FTJMUJGBYXGIEJ-UHFFFAOYSA-N 1 0 286.441 0.981 50 0 CCAARO Cn1cc(C[NH2+][C@@H]2CCCCC[C@H]2C(N)=O)cn1 ZINC000097113890 349629300 /nfs/dbraw/zinc/62/93/00/349629300.db2.gz IKTPKQJLOODFED-VXGBXAGGSA-N 1 0 250.346 0.944 50 0 CCAARO COCCCN(C(=O)c1cn[nH]n1)C1CC[NH+](C)CC1 ZINC000097213056 349634777 /nfs/dbraw/zinc/63/47/77/349634777.db2.gz JOKVIQBGCAPICG-UHFFFAOYSA-N 1 0 281.360 0.378 50 0 CCAARO CNC(=O)NC(=O)[C@@H](C)[NH+]1CCC(c2cn[nH]c2)CC1 ZINC000097203203 349633819 /nfs/dbraw/zinc/63/38/19/349633819.db2.gz CHHOFPYWALNMGZ-SECBINFHSA-N 1 0 279.344 0.433 50 0 CCAARO CNc1ccnc(N2CCC3(CC[NH2+]C[C@@H]3CO)CC2)n1 ZINC000097402436 349639667 /nfs/dbraw/zinc/63/96/67/349639667.db2.gz UIXSPVYFSOAVKV-GFCCVEGCSA-N 1 0 291.399 0.707 50 0 CCAARO C[NH+]1CCC(CC(=O)NCCc2c[nH]cn2)CC1 ZINC000097436750 349640821 /nfs/dbraw/zinc/64/08/21/349640821.db2.gz DHYDQCYGIRRKBK-UHFFFAOYSA-N 1 0 250.346 0.800 50 0 CCAARO CC[N@H+](Cc1ccccc1OCCO)[C@H]1COC[C@@H]1O ZINC000097475135 349642778 /nfs/dbraw/zinc/64/27/78/349642778.db2.gz QOMLTNOZBQPKHP-KBPBESRZSA-N 1 0 281.352 0.639 50 0 CCAARO C[NH+](C)C[C@H]1[C@@H]2CN(C(=O)COC[C@H]3CCCCO3)C[C@H]12 ZINC000102474583 349679028 /nfs/dbraw/zinc/67/90/28/349679028.db2.gz KTTPLOUPQGKFAR-TUVASFSCSA-N 1 0 296.411 0.838 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCN(c2cccc(C)n2)C[C@@H]1C ZINC000110595567 349761484 /nfs/dbraw/zinc/76/14/84/349761484.db2.gz QWLXABIVUXSADI-KBPBESRZSA-N 1 0 279.384 0.908 50 0 CCAARO C[N@@H+]1CCC[C@H](CNC(=O)CNC(=O)c2ccccc2)C1 ZINC000108462332 349747874 /nfs/dbraw/zinc/74/78/74/349747874.db2.gz HXSDYTIHDQXGFT-CYBMUJFWSA-N 1 0 289.379 0.874 50 0 CCAARO Cc1ccc(O)c(C[NH2+][C@@H](C)CN2CCOCC2)n1 ZINC000112716626 349789541 /nfs/dbraw/zinc/78/95/41/349789541.db2.gz CPQCDOGQYJLRBI-LBPRGKRZSA-N 1 0 265.357 0.906 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)c1c[nH]c2ncccc12 ZINC000156603444 290704425 /nfs/dbraw/zinc/70/44/25/290704425.db2.gz ZWHKORFYLHDLQC-JTQLQIEISA-N 1 0 294.380 0.935 50 0 CCAARO CC(C)(C)OC(=O)N[C@@H]1C[NH2+]C[C@@H]1n1ccnn1 ZINC000307702899 581106315 /nfs/dbraw/zinc/10/63/15/581106315.db2.gz PXZMSUFLEKXRMA-BDAKNGLRSA-N 1 0 253.306 0.316 50 0 CCAARO O=C(NC[C@H](CCO)c1ccccc1)[C@@H]1CC[NH2+]C1 ZINC000262625124 137048576 /nfs/dbraw/zinc/04/85/76/137048576.db2.gz IOWCSIGSNKHUGH-UONOGXRCSA-N 1 0 262.353 0.878 50 0 CCAARO COC(=O)c1ccccc1S(=O)(=O)C1CC[NH2+]CC1 ZINC000000154174 347940616 /nfs/dbraw/zinc/94/06/16/347940616.db2.gz YRDFALMPBCGIBI-UHFFFAOYSA-N 1 0 283.349 0.999 50 0 CCAARO Cn1cc(C(=O)CCC(=O)N2C[C@@H]3C[N@@H+](C)C[C@@H]3C2)cn1 ZINC000253429730 352535664 /nfs/dbraw/zinc/53/56/64/352535664.db2.gz UCMLVQGMSMUJSI-BETUJISGSA-N 1 0 290.367 0.403 50 0 CCAARO CCN1C(=O)C[C@H]([NH2+]Cc2ccc3c(c2)OCO3)C1=O ZINC000002890547 347975095 /nfs/dbraw/zinc/97/50/95/347975095.db2.gz REPRPNKAUBDOTB-JTQLQIEISA-N 1 0 276.292 0.652 50 0 CCAARO CC(C)[NH2+]C[C@H](O)COc1ccc(NC(N)=O)cc1 ZINC000000389081 347945988 /nfs/dbraw/zinc/94/59/88/347945988.db2.gz FGMUQNDVAWYYSW-NSHDSACASA-N 1 0 267.329 0.915 50 0 CCAARO O=C([C@H]1CC(=O)N(c2ccccc2)C1)N1CC[NH2+]CC1 ZINC000003602924 347985349 /nfs/dbraw/zinc/98/53/49/347985349.db2.gz PBMYDGKWBMRMIV-LBPRGKRZSA-N 1 0 273.336 0.471 50 0 CCAARO NC(=[NH2+])SCc1nc(N)nc(N2CCCCC2)n1 ZINC000004525346 347996797 /nfs/dbraw/zinc/99/67/97/347996797.db2.gz KGIAZRLDNRGJQF-UHFFFAOYSA-N 1 0 267.362 0.571 50 0 CCAARO Cc1ccc([C@H](CNC(=O)C(=O)NC2CC2)[NH+](C)C)cc1 ZINC000010331980 348014779 /nfs/dbraw/zinc/01/47/79/348014779.db2.gz HGXZRXHLHJBUDB-AWEZNQCLSA-N 1 0 289.379 0.993 50 0 CCAARO O=S1(=O)C[C@H]([NH2+]CCC2=CCCCC2)[C@H](O)C1 ZINC000013692727 348029353 /nfs/dbraw/zinc/02/93/53/348029353.db2.gz DDEUBSYFGWSEHO-NWDGAFQWSA-N 1 0 259.371 0.624 50 0 CCAARO C[NH+](C)CCNC(=S)NC(=O)c1ccccc1 ZINC000003238250 347979021 /nfs/dbraw/zinc/97/90/21/347979021.db2.gz BBFPNNIKYJIDIP-UHFFFAOYSA-N 1 0 251.355 0.853 50 0 CCAARO COc1cccc(CN2CC[NH+](CCO)CC2)c1OC ZINC000019606837 348065455 /nfs/dbraw/zinc/06/54/55/348065455.db2.gz GCMSGOVSDQHNTO-UHFFFAOYSA-N 1 0 280.368 0.814 50 0 CCAARO COc1ccc(OC[C@@H](O)CN2CC[NH+](C)CC2)cc1 ZINC000019760411 348069341 /nfs/dbraw/zinc/06/93/41/348069341.db2.gz NHFOZTDVFFHBCI-ZDUSSCGKSA-N 1 0 280.368 0.682 50 0 CCAARO Cc1ccc(CNC(=O)CN2CC[C@H]([NH+](C)C)C2)o1 ZINC000019841523 348072091 /nfs/dbraw/zinc/07/20/91/348072091.db2.gz JYBUJNKEHUEAAN-LBPRGKRZSA-N 1 0 265.357 0.840 50 0 CCAARO [NH3+][C@@H]1CCCN(S(=O)(=O)Cc2ccccc2)C1 ZINC000019874288 348072804 /nfs/dbraw/zinc/07/28/04/348072804.db2.gz GNKKYNJRNPWQGM-GFCCVEGCSA-N 1 0 254.355 0.940 50 0 CCAARO [NH3+]CCCNC(=O)c1c(O)c2c([nH]c1=O)CCCC2 ZINC000019939792 348074888 /nfs/dbraw/zinc/07/48/88/348074888.db2.gz FXANLZQQCPSRRG-UHFFFAOYSA-N 1 0 265.313 0.038 50 0 biogenic CCAARO Cn1cc(S(=O)(=O)NC[C@H]([NH3+])c2ccccc2)cn1 ZINC000036297636 348165143 /nfs/dbraw/zinc/16/51/43/348165143.db2.gz CGDLFMANIUUMNX-LBPRGKRZSA-N 1 0 280.353 0.398 50 0 CCAARO CS(=O)(=O)Nc1ccccc1N1CC[NH2+]CC1 ZINC000036533245 348167674 /nfs/dbraw/zinc/16/76/74/348167674.db2.gz WFCKCCMSOSMREH-UHFFFAOYSA-N 1 0 255.343 0.468 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)C2([NH3+])CCCC2)C1 ZINC000037815314 348209501 /nfs/dbraw/zinc/20/95/01/348209501.db2.gz JGTYGKUFFQYJHP-LLVKDONJSA-N 1 0 253.346 0.385 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)NC[C@H]1COc2ccccc2O1 ZINC000040810248 348242667 /nfs/dbraw/zinc/24/26/67/348242667.db2.gz RUBNVWRQOLAUHX-GWCFXTLKSA-N 1 0 264.325 0.926 50 0 CCAARO C[C@H](C(=O)NCC[N@@H+]1CCC[C@H](O)C1)n1ccnc1 ZINC000043119840 348305258 /nfs/dbraw/zinc/30/52/58/348305258.db2.gz SSSMBMSYVPSPKA-NEPJUHHUSA-N 1 0 266.345 0.017 50 0 CCAARO COc1ccccc1S(=O)(=O)N1CC[C@@H](C[NH3+])C1 ZINC000050246947 348472222 /nfs/dbraw/zinc/47/22/22/348472222.db2.gz XMPCMTDMMYYNCT-JTQLQIEISA-N 1 0 270.354 0.665 50 0 CCAARO NS(=O)(=O)c1ccc(OC[C@@H]2CCC[NH2+]2)cc1 ZINC000051866021 348497466 /nfs/dbraw/zinc/49/74/66/348497466.db2.gz DJHIUJAQKNPCSU-VIFPVBQESA-N 1 0 256.327 0.465 50 0 CCAARO Cn1cc(CNC(=O)[C@@H](C[NH3+])c2ccccc2)cn1 ZINC000061612756 348656802 /nfs/dbraw/zinc/65/68/02/348656802.db2.gz BRPREEMVHYZKKH-ZDUSSCGKSA-N 1 0 258.325 0.779 50 0 CCAARO CN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1CC[NH2+]C1 ZINC000062114596 348664816 /nfs/dbraw/zinc/66/48/16/348664816.db2.gz ZFYVJTAGHVNDDA-NSHDSACASA-N 1 0 262.309 0.983 50 0 CCAARO CC[C@H](C)NC(=O)CC[NH2+]C[C@H]1CNc2ccnn2C1 ZINC000058326314 348625188 /nfs/dbraw/zinc/62/51/88/348625188.db2.gz JYEHFJICKHPKDG-RYUDHWBXSA-N 1 0 279.388 0.819 50 0 CCAARO COc1cc(N2CCC(O)(C[NH+]3CCCC3)CC2)ncn1 ZINC000065496920 348719370 /nfs/dbraw/zinc/71/93/70/348719370.db2.gz OKEGOBGMMTZDLH-UHFFFAOYSA-N 1 0 292.383 0.912 50 0 CCAARO CN1C[C@@H](C(=O)NC[C@H](c2ccsc2)[NH+](C)C)CC1=O ZINC000065588479 348723372 /nfs/dbraw/zinc/72/33/72/348723372.db2.gz PZQXRMVCHYVSML-NWDGAFQWSA-N 1 0 295.408 0.945 50 0 CCAARO O=C1CC[N@H+](C[C@H](O)c2ccccc2F)CCN1 ZINC000065955069 348729390 /nfs/dbraw/zinc/72/93/90/348729390.db2.gz SYPHKQXNADNVJY-LBPRGKRZSA-N 1 0 252.289 0.681 50 0 CCAARO CCOC(=O)CCNC(=O)[C@@H]1CCCCC[N@@H+]1C ZINC000065370302 348711802 /nfs/dbraw/zinc/71/18/02/348711802.db2.gz IOSJJLNDZYVZNX-NSHDSACASA-N 1 0 256.346 0.930 50 0 CCAARO [NH3+][C@@H]1CC[C@@H](NC(=O)CCn2c3ccccc3[nH]c2=O)C1 ZINC000067472964 348775162 /nfs/dbraw/zinc/77/51/62/348775162.db2.gz LTQRSLKNBJIMHH-GHMZBOCLSA-N 1 0 288.351 0.716 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)C/C=C/c1ccccc1 ZINC000067790638 348785123 /nfs/dbraw/zinc/78/51/23/348785123.db2.gz VNSWVCZNFWZJKY-AMVTZNPPSA-N 1 0 287.363 0.764 50 0 CCAARO [NH3+][C@@H](Cc1cnc[nH]1)C(=O)Nc1cnc2n1CCCC2 ZINC000067833940 348786801 /nfs/dbraw/zinc/78/68/01/348786801.db2.gz FTOUBPXBWPOMCR-JTQLQIEISA-N 1 0 274.328 0.451 50 0 CCAARO CNC(=O)CCN(C)c1cc([C@@H]2CCC[NH2+]C2)nc(C)n1 ZINC000067934937 348791489 /nfs/dbraw/zinc/79/14/89/348791489.db2.gz RKQOXUFEJOCXTJ-GFCCVEGCSA-N 1 0 291.399 0.824 50 0 CCAARO Cc1noc(CNCC2CC[NH+](CCO)CC2)n1 ZINC000069569059 348852369 /nfs/dbraw/zinc/85/23/69/348852369.db2.gz MMLADHXDQSIANH-UHFFFAOYSA-N 1 0 254.334 0.172 50 0 CCAARO CCOCC[N@@H+]1CCN(Cc2noc(C)n2)C[C@@H]1C ZINC000069706734 348858901 /nfs/dbraw/zinc/85/89/01/348858901.db2.gz HYIJHFBIQKTIOU-NSHDSACASA-N 1 0 268.361 0.921 50 0 CCAARO C[NH+](C)C[C@@H]1CN(Cc2nnc(C3CC3)o2)CCO1 ZINC000069739520 348859321 /nfs/dbraw/zinc/85/93/21/348859321.db2.gz LHBOLUZKBAQBJD-LLVKDONJSA-N 1 0 266.345 0.709 50 0 CCAARO COCCNC(=O)C[N@@H+]1CCC[C@@H]1[C@H]1CCCN1C(C)=O ZINC000069738772 348859546 /nfs/dbraw/zinc/85/95/46/348859546.db2.gz BURNCEMTUVQYIB-ZIAGYGMSSA-N 1 0 297.399 0.224 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]CC(=O)N2CCO[C@H](C)C2)c1 ZINC000069779141 348860368 /nfs/dbraw/zinc/86/03/68/348860368.db2.gz KSQNKKPTZYCAMQ-CHWSQXEVSA-N 1 0 280.372 0.417 50 0 CCAARO CCCc1nc(CN2CCO[C@@H](C[NH+](C)C)C2)no1 ZINC000069849300 348862996 /nfs/dbraw/zinc/86/29/96/348862996.db2.gz BIHHNNQALSARMU-NSHDSACASA-N 1 0 268.361 0.785 50 0 CCAARO C[C@H]([C@H](C)[NH2+]CCCNS(C)(=O)=O)n1cccn1 ZINC000069928584 348866822 /nfs/dbraw/zinc/86/68/22/348866822.db2.gz HJIWPLROIAFLKT-WDEREUQCSA-N 1 0 274.390 0.362 50 0 CCAARO COCCCNC(=O)N1CCC[N@H+](CCCOC)CC1 ZINC000069974351 348868052 /nfs/dbraw/zinc/86/80/52/348868052.db2.gz WLJNESFFVYNLBC-UHFFFAOYSA-N 1 0 287.404 0.777 50 0 CCAARO C[C@@H]1C[C@H](N(C)CC2CC[NH+](CCO)CC2)C(=O)O1 ZINC000070011036 348868574 /nfs/dbraw/zinc/86/85/74/348868574.db2.gz VWJXJJFCEJWEAR-YPMHNXCESA-N 1 0 270.373 0.327 50 0 CCAARO Cc1cnn(CC[NH2+]C[C@H](O)CN2C[C@@H](C)O[C@H](C)C2)c1 ZINC000072253948 348916697 /nfs/dbraw/zinc/91/66/97/348916697.db2.gz VXPVSZPXTQKVFL-KFWWJZLASA-N 1 0 296.415 0.251 50 0 CCAARO CC[C@H]1CN(Cc2nnnn2C2CC2)CC[N@@H+]1C[C@@H](C)O ZINC000072279752 348918864 /nfs/dbraw/zinc/91/88/64/348918864.db2.gz HALMXEZRHVYZOL-NEPJUHHUSA-N 1 0 294.403 0.285 50 0 CCAARO CC[C@@H]1CN(Cc2nnnn2C2CC2)CC[N@@H+]1C[C@@H](C)O ZINC000072279751 348918937 /nfs/dbraw/zinc/91/89/37/348918937.db2.gz HALMXEZRHVYZOL-VXGBXAGGSA-N 1 0 294.403 0.285 50 0 CCAARO COCCS(=O)(=O)N1C[C@H]2CCC[N@@H+]2C[C@@H]1C ZINC000072282412 348919351 /nfs/dbraw/zinc/91/93/51/348919351.db2.gz NVBAYFHCQXTKAV-WDEREUQCSA-N 1 0 262.375 0.131 50 0 CCAARO Cc1cc(N2CCO[C@@H](CC[NH3+])C2)n2nccc2n1 ZINC000072475345 348922593 /nfs/dbraw/zinc/92/25/93/348922593.db2.gz OPQRYVRWDOWHQJ-NSHDSACASA-N 1 0 261.329 0.592 50 0 CCAARO C[C@H](CNC(=O)NCc1ncnn1C)[N@H+](C)C1CC1 ZINC000074100220 348973910 /nfs/dbraw/zinc/97/39/10/348973910.db2.gz CXDGOZRJTPBIJE-SECBINFHSA-N 1 0 266.349 0.097 50 0 CCAARO CCC[NH+]1CCC(NC(=O)NC[C@H](O)C2CC2)CC1 ZINC000074710446 348999451 /nfs/dbraw/zinc/99/94/51/348999451.db2.gz CDKWVRPIZLZXOH-ZDUSSCGKSA-N 1 0 269.389 0.931 50 0 CCAARO Cc1cc(C)c(CNC(=O)C[N@@H+](C)C(C)C)c(=O)[nH]1 ZINC000075124672 349022838 /nfs/dbraw/zinc/02/28/38/349022838.db2.gz KQSXHQONXDKOFR-UHFFFAOYSA-N 1 0 265.357 0.948 50 0 CCAARO CC[C@H]1CN(Cc2nccn2C)CC[N@@H+]1C[C@@H](C)O ZINC000075129453 349022978 /nfs/dbraw/zinc/02/29/78/349022978.db2.gz KROZNHSGVHKGSN-OLZOCXBDSA-N 1 0 266.389 0.697 50 0 CCAARO O=C(c1n[nH]c(=O)c2ccccc21)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000077386676 349108372 /nfs/dbraw/zinc/10/83/72/349108372.db2.gz HOSGZDNEWYOBRZ-JOYOIKCWSA-N 1 0 284.319 0.357 50 0 CCAARO C[C@H]1C[N@H+](C)C[C@H]1NS(=O)(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000078898940 349158882 /nfs/dbraw/zinc/15/88/82/349158882.db2.gz SJVIVUUHNRTLEX-QNWHQSFQSA-N 1 0 289.445 0.749 50 0 CCAARO COC[C@@H](O)C[N@@H+]1CCN(c2cccc(C)n2)C[C@H]1C ZINC000079355245 349174873 /nfs/dbraw/zinc/17/48/73/349174873.db2.gz QWLXABIVUXSADI-KGLIPLIRSA-N 1 0 279.384 0.908 50 0 CCAARO COc1c(C)cc(S(=O)(=O)NCC[NH3+])cc1C ZINC000084610088 349323735 /nfs/dbraw/zinc/32/37/35/349323735.db2.gz ZTUSUBQBAFLHMR-UHFFFAOYSA-N 1 0 258.343 0.549 50 0 CCAARO COCC[NH+]1CCC(CNC(=O)[C@H](C)n2ccnc2)CC1 ZINC000089478586 349390887 /nfs/dbraw/zinc/39/08/87/349390887.db2.gz QSEYPVKXLLVKHG-ZDUSSCGKSA-N 1 0 294.399 0.919 50 0 CCAARO COCC1CCN(C(=O)C[C@H]2C[NH2+]CCO2)CC1 ZINC000091312445 180132874 /nfs/dbraw/zinc/13/28/74/180132874.db2.gz DBOMDWHTUGSWMD-LBPRGKRZSA-N 1 0 256.346 0.250 50 0 CCAARO COCC[C@]1(CO)CCC[N@H+](CCN2CCCC2=O)C1 ZINC000091691260 180227290 /nfs/dbraw/zinc/22/72/90/180227290.db2.gz WDILKEGVAGJQCM-OAHLLOKOSA-N 1 0 284.400 0.720 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1csc(C(C)C)n1 ZINC000134053913 350352420 /nfs/dbraw/zinc/35/24/20/350352420.db2.gz UAISFMHHQMTUDL-SCZZXKLOSA-N 1 0 269.370 0.983 50 0 CCAARO CC[C@H]1CN(Cc2nnnn2C2CC2)CC[N@@H+]1C[C@H](C)O ZINC000106906797 186150175 /nfs/dbraw/zinc/15/01/75/186150175.db2.gz HALMXEZRHVYZOL-RYUDHWBXSA-N 1 0 294.403 0.285 50 0 CCAARO Cc1ccc([C@@H](O)CNC(=O)[C@H]2C[NH2+]CCO2)cc1 ZINC000151916711 350513592 /nfs/dbraw/zinc/51/35/92/350513592.db2.gz ZKNXHJSSIKRPGS-QWHCGFSZSA-N 1 0 264.325 0.133 50 0 CCAARO COC[C@@H](C)C(=O)N1CCN(C[C@@H]2CCCC[N@@H+]2C)CC1 ZINC000107281722 186165822 /nfs/dbraw/zinc/16/58/22/186165822.db2.gz PBYVGFWACLTPJG-CABCVRRESA-N 1 0 297.443 0.897 50 0 CCAARO C[C@@H]1CN(C(=O)CCCS(C)(=O)=O)C[C@H](C)[NH2+]1 ZINC000154247487 350580150 /nfs/dbraw/zinc/58/01/50/350580150.db2.gz XYBVIYDABLORCA-AOOOYVTPSA-N 1 0 262.375 0.020 50 0 CCAARO Cc1cc(C)n(-c2ccc(CNC(=O)[C@H](C)[NH3+])cn2)n1 ZINC000170599510 350846431 /nfs/dbraw/zinc/84/64/31/350846431.db2.gz ZODANKGAAYRQCY-NSHDSACASA-N 1 0 273.340 0.848 50 0 CCAARO COCCCNC(=O)N[C@@H]1C[C@H](C)[N@@H+](C2CC2)C1 ZINC000176483877 351176040 /nfs/dbraw/zinc/17/60/40/351176040.db2.gz YLKQREVUDCHEPB-WDEREUQCSA-N 1 0 255.362 0.947 50 0 CCAARO Cc1noc(CCCC(=O)N2CC[NH2+][C@H](C)C2)n1 ZINC000188473594 351598945 /nfs/dbraw/zinc/59/89/45/351598945.db2.gz PMMAQCNXEPIKSZ-SECBINFHSA-N 1 0 252.318 0.521 50 0 CCAARO C[C@@H]1COCCN1CC[N@H+](C)C1(CO)CCOCC1 ZINC000192821645 351799768 /nfs/dbraw/zinc/79/97/68/351799768.db2.gz KGPCGOXMIRDJST-CYBMUJFWSA-N 1 0 272.389 0.180 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1c(Cl)nc2ccccn21 ZINC000195544809 351918170 /nfs/dbraw/zinc/91/81/70/351918170.db2.gz AZGHRTRMVRASTA-IUCAKERBSA-N 1 0 294.742 0.704 50 0 CCAARO O=C(Cc1nc2ccccc2[nH]1)N1C[C@@H]2CC[NH2+][C@@H]2C1 ZINC000215168617 351935089 /nfs/dbraw/zinc/93/50/89/351935089.db2.gz QXDNKELCNIBJCX-GXFFZTMASA-N 1 0 270.336 0.926 50 0 CCAARO C[NH+](C)C[C@]1(O)CCCN(C(=O)Cc2ccncc2)C1 ZINC000215705485 351937557 /nfs/dbraw/zinc/93/75/57/351937557.db2.gz PXNFUKWPQLEJTP-OAHLLOKOSA-N 1 0 277.368 0.539 50 0 CCAARO CNC(=O)[C@H]1CCCCN1Cc1nccn1CCOC ZINC000216333290 351941063 /nfs/dbraw/zinc/94/10/63/351941063.db2.gz MEZLMPIKVTUUCU-GFCCVEGCSA-N 1 0 280.372 0.630 50 0 CCAARO c1cc2nonc2c(CN2CC(N3CCOCC3)C2)c1 ZINC000216306423 351941192 /nfs/dbraw/zinc/94/11/92/351941192.db2.gz GAHSOPIGFJRKLB-UHFFFAOYSA-N 1 0 274.324 0.739 50 0 CCAARO CN(C)C(=O)CN1CC[C@@H](C[N@H+](C)Cc2cccnc2)C1 ZINC000195301478 351908575 /nfs/dbraw/zinc/90/85/75/351908575.db2.gz RZIBWDVUICADBR-HNNXBMFYSA-N 1 0 290.411 0.924 50 0 CCAARO Cc1nc(N)ncc1C(=O)NCC1([NH+](C)C)CCOCC1 ZINC000218917569 351963088 /nfs/dbraw/zinc/96/30/88/351963088.db2.gz KCISNPVJNIGETJ-UHFFFAOYSA-N 1 0 293.371 0.208 50 0 CCAARO CCN(Cc1nccn1C)C(=O)CN1CCC[N@H+](C)CC1 ZINC000219014053 351964312 /nfs/dbraw/zinc/96/43/12/351964312.db2.gz JYCKVOBQSGEDDA-UHFFFAOYSA-N 1 0 293.415 0.406 50 0 CCAARO C[C@@H](CCC(=O)NCCc1cn[nH]c1)[NH+]1CCN(C)CC1 ZINC000219094807 351964520 /nfs/dbraw/zinc/96/45/20/351964520.db2.gz QZWUHVUNYFMHCF-ZDUSSCGKSA-N 1 0 293.415 0.485 50 0 CCAARO CSCc1ccc(C(=O)N[C@@H]2C[C@@H](CO)[N@H+](C)C2)o1 ZINC000220094772 351971536 /nfs/dbraw/zinc/97/15/36/351971536.db2.gz ZKTCWZVWPCDAOT-ZJUUUORDSA-N 1 0 284.381 0.937 50 0 CCAARO Cc1cnccc1CNC(=O)CN1CC[C@@H]([NH+](C)C)C1 ZINC000220365312 351972442 /nfs/dbraw/zinc/97/24/42/351972442.db2.gz HJWIXOZQJDMMQM-CQSZACIVSA-N 1 0 276.384 0.642 50 0 CCAARO CC(C)N(C)S(=O)(=O)N[C@@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000229357162 352091060 /nfs/dbraw/zinc/09/10/60/352091060.db2.gz KDYDEFQTULQMAP-NEPJUHHUSA-N 1 0 275.418 0.788 50 0 CCAARO C[NH+](C)C[C@H]1CN(C[C@@H](O)COCc2ccco2)CCO1 ZINC000229555187 352092382 /nfs/dbraw/zinc/09/23/82/352092382.db2.gz DUVPWERGIYREQO-HIFRSBDPSA-N 1 0 298.383 0.420 50 0 CCAARO Cc1cccc(-n2cc(C(=O)N3CC[C@@H]([NH3+])C3)nn2)c1 ZINC000132432935 187627784 /nfs/dbraw/zinc/62/77/84/187627784.db2.gz MTPLJIYFVDWGHJ-LLVKDONJSA-N 1 0 271.324 0.749 50 0 CCAARO C[NH2+]C[C@H](C)C(=O)N1CCC(c2ccnn2C)CC1 ZINC000237295853 352258689 /nfs/dbraw/zinc/25/86/89/352258689.db2.gz BWTCNYOMPYWGCA-NSHDSACASA-N 1 0 264.373 0.982 50 0 CCAARO CC(C)c1cc(CN2C[C@H](O)[C@@H]([NH+](C)C)C2)on1 ZINC000244893103 352315627 /nfs/dbraw/zinc/31/56/27/352315627.db2.gz YVUDGXUVYNWJTB-STQMWFEESA-N 1 0 253.346 0.905 50 0 CCAARO C[C@H](CCc1ccccc1)[NH2+][C@H]1CS(=O)(=O)C[C@H]1O ZINC000245245610 352317063 /nfs/dbraw/zinc/31/70/63/352317063.db2.gz FBJYIKUTEXSHKY-KWCYVHTRSA-N 1 0 283.393 0.755 50 0 CCAARO CCn1cnnc1CCNc1cc([C@H]2C[C@@H]([NH3+])C2)ncn1 ZINC000244708347 352311600 /nfs/dbraw/zinc/31/16/00/352311600.db2.gz KRZKKRZANXXZIK-PHIMTYICSA-N 1 0 287.371 0.947 50 0 CCAARO Cc1nccn1CCC[N@H+]1CCN(C)[C@H](CCO)C1 ZINC000244795818 352313241 /nfs/dbraw/zinc/31/32/41/352313241.db2.gz ROGJUTZYMSFNEG-CQSZACIVSA-N 1 0 266.389 0.580 50 0 CCAARO CCn1c(CN(C)CCCO)nnc1[C@H]1C[C@@H]([NH3+])C1 ZINC000244816939 352314372 /nfs/dbraw/zinc/31/43/72/352314372.db2.gz SRKXDLJACBQQNF-PHIMTYICSA-N 1 0 267.377 0.317 50 0 CCAARO Cc1cc(C(=O)NC[C@@H]2C[C@H](F)C[NH2+]2)nc(C)n1 ZINC000252479850 352515927 /nfs/dbraw/zinc/51/59/27/352515927.db2.gz BNXFLDZLPCFYHS-UWVGGRQHSA-N 1 0 252.293 0.523 50 0 CCAARO CC[N@@H+]1CC[C@@H]2[C@H](C1)OCCN2C(=O)C1=COCCO1 ZINC000252501917 352517770 /nfs/dbraw/zinc/51/77/70/352517770.db2.gz ULLHDUCWSVXUSR-NEPJUHHUSA-N 1 0 282.340 0.196 50 0 CCAARO NC(=O)[C@@H]1CCCN1C1CC[NH+]([C@H]2CCCC[C@H]2O)CC1 ZINC000252512821 352518177 /nfs/dbraw/zinc/51/81/77/352518177.db2.gz VZJIJBFVTICQGJ-SOUVJXGZSA-N 1 0 295.427 0.704 50 0 CCAARO CCS(=O)(=O)c1ccccc1C(=O)N1CC[NH2+][C@@H](C)C1 ZINC000155168667 188187456 /nfs/dbraw/zinc/18/74/56/188187456.db2.gz YFGHKJYBMPDYJL-NSHDSACASA-N 1 0 296.392 0.914 50 0 CCAARO COCc1ccc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000277714469 353261022 /nfs/dbraw/zinc/26/10/22/353261022.db2.gz WTXGVMGOXKNGIV-QWHCGFSZSA-N 1 0 264.325 0.172 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc(F)cc1C ZINC000156646325 188275057 /nfs/dbraw/zinc/27/50/57/188275057.db2.gz SYUMRCSPQIEVCA-RYUDHWBXSA-N 1 0 252.289 0.851 50 0 CCAARO C[N@H+](C[C@H](O)Cn1nc(C(F)(F)F)ccc1=O)C1CC1 ZINC000290735284 353746031 /nfs/dbraw/zinc/74/60/31/353746031.db2.gz GKDXYWVOKAOLRR-VIFPVBQESA-N 1 0 291.273 0.717 50 0 CCAARO CO[C@H]1CCN(Cc2noc(C3CC3)n2)[C@H](C[NH3+])C1 ZINC000161197426 188514929 /nfs/dbraw/zinc/51/49/29/188514929.db2.gz TVKABZAKVIYDOH-QWRGUYRKSA-N 1 0 266.345 0.885 50 0 CCAARO [NH3+][C@@H]1CCC[C@@H]1C(=O)N1CCC[C@H](Cn2cncn2)C1 ZINC000299738570 354042836 /nfs/dbraw/zinc/04/28/36/354042836.db2.gz CGLXYUOAHSHVAI-RWMBFGLXSA-N 1 0 277.372 0.644 50 0 CCAARO CC(C)[C@H](CNC(=O)[C@@H]1C[C@H](O)C[NH2+]1)c1cccnc1 ZINC000299752960 354046442 /nfs/dbraw/zinc/04/64/42/354046442.db2.gz WETIBPYRDLLQED-IHRRRGAJSA-N 1 0 277.368 0.660 50 0 CCAARO CO[C@H]1C[N@@H+](C(C)C)C[C@@H]1NC(=O)CCn1ccnc1C ZINC000299757890 354047090 /nfs/dbraw/zinc/04/70/90/354047090.db2.gz IFWPMWWSOXEQTN-KBPBESRZSA-N 1 0 294.399 0.805 50 0 CCAARO O[C@@H]1CCCOC12CC[NH+](CCn1cccn1)CC2 ZINC000299762302 354048930 /nfs/dbraw/zinc/04/89/30/354048930.db2.gz UEYTVKPINYPSNG-CYBMUJFWSA-N 1 0 265.357 0.889 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)c2ccc(O)cn2)C1 ZINC000299777184 354050705 /nfs/dbraw/zinc/05/07/05/354050705.db2.gz PGJNYUCOEYSKDZ-NSHDSACASA-N 1 0 279.340 0.485 50 0 CCAARO CC(=O)N[C@H](CC(C)C)c1nnc2n1CC[NH2+]CC2 ZINC000299781379 354051081 /nfs/dbraw/zinc/05/10/81/354051081.db2.gz UJGHZAQLTRBAGY-LLVKDONJSA-N 1 0 265.361 0.647 50 0 CCAARO Cn1nccc1C(=O)NC[C@H]1CCC2(CC[NH2+]CC2)O1 ZINC000299787915 354052795 /nfs/dbraw/zinc/05/27/95/354052795.db2.gz YVJIABOTRMIQQO-LLVKDONJSA-N 1 0 278.356 0.451 50 0 CCAARO O=C(c1cc[n+]([O-])cc1)N1CC[C@@H]2[NH2+]CCC[C@@H]2C1 ZINC000299802028 354054733 /nfs/dbraw/zinc/05/47/33/354054733.db2.gz ZXRVOYBGONUORY-OLZOCXBDSA-N 1 0 261.325 0.534 50 0 CCAARO CC(C)S(=O)(=O)NC[C@@H]1CCC2(CC[NH2+]CC2)O1 ZINC000299800902 354054741 /nfs/dbraw/zinc/05/47/41/354054741.db2.gz WJYVLIHLSBEFKR-NSHDSACASA-N 1 0 276.402 0.615 50 0 CCAARO C[N@@H+](Cc1cccnc1)C[C@@H]1CCN(C(=O)CO)C1 ZINC000330477793 354374112 /nfs/dbraw/zinc/37/41/12/354374112.db2.gz MUWXSAJAJRUASV-ZDUSSCGKSA-N 1 0 263.341 0.354 50 0 CCAARO CC(C)[C@H]1[NH2+]CC[C@@H]1C(=O)N1CCN(C(=O)N(C)C)CC1 ZINC000336004344 355071409 /nfs/dbraw/zinc/07/14/09/355071409.db2.gz YFDGHEXJEYPWDD-QWHCGFSZSA-N 1 0 296.415 0.446 50 0 CCAARO CNC(=O)C(=O)NC[C@@H](c1ccsc1)[NH+]1CCCC1 ZINC000008864304 283274416 /nfs/dbraw/zinc/27/44/16/283274416.db2.gz YKVDVWLGLKCQBY-NSHDSACASA-N 1 0 281.381 0.747 50 0 CCAARO NC(=O)C1([NH+]2CCCCC2)CCN(c2ncncn2)CC1 ZINC000220629410 283281111 /nfs/dbraw/zinc/28/11/11/283281111.db2.gz MMLKDRBMEAERIW-UHFFFAOYSA-N 1 0 290.371 0.182 50 0 CCAARO COC(=O)[C@@H]1C[NH2+]CC12CN(C(=O)OC(C)(C)C)C2 ZINC000409434473 358112634 /nfs/dbraw/zinc/11/26/34/358112634.db2.gz XIPQSKRVVLHMNT-VIFPVBQESA-N 1 0 270.329 0.616 50 0 CCAARO O=c1c2ncccc2ncn1C[C@@H](O)C[NH+]1CCCC1 ZINC000584887035 359226898 /nfs/dbraw/zinc/22/68/98/359226898.db2.gz FVZBAAWFGKGZHL-NSHDSACASA-N 1 0 274.324 0.248 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@@H](CO)C1)c1cncc(O)c1 ZINC000584886697 359227025 /nfs/dbraw/zinc/22/70/25/359227025.db2.gz MPUMINXZSPNXBJ-LLVKDONJSA-N 1 0 279.340 0.221 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CCC(=O)NCCc1cn[nH]n1 ZINC000584892281 359231846 /nfs/dbraw/zinc/23/18/46/359231846.db2.gz PNCICAMWHJWDOI-GFCCVEGCSA-N 1 0 265.361 0.728 50 0 CCAARO Cn1ncnc1CC[NH2+][C@H]1CCC(=O)N(CC2CC2)CC1 ZINC000584897042 359236686 /nfs/dbraw/zinc/23/66/86/359236686.db2.gz IWSGMEACTVJOFS-ZDUSSCGKSA-N 1 0 291.399 0.738 50 0 CCAARO CC[C@H](NC(=O)CN1CCC[N@H+](C)CC1)c1nc(C)c[nH]1 ZINC000584899312 359239018 /nfs/dbraw/zinc/23/90/18/359239018.db2.gz QTMCFIOFCXHQKE-ZDUSSCGKSA-N 1 0 293.415 0.923 50 0 CCAARO CN(CCCn1cccn1)C(=O)CN1CCC[N@H+](C)CC1 ZINC000584899931 359240531 /nfs/dbraw/zinc/24/05/31/359240531.db2.gz QEKNHZMSLMWXGN-UHFFFAOYSA-N 1 0 293.415 0.369 50 0 CCAARO CN(C(=O)[C@H]1CCC[NH2+]C1)C1CCS(=O)(=O)CC1 ZINC000584899741 359240568 /nfs/dbraw/zinc/24/05/68/359240568.db2.gz DZJHBTPVBJOVNL-JTQLQIEISA-N 1 0 274.386 0.022 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cncc(F)c1 ZINC000584903834 359243924 /nfs/dbraw/zinc/24/39/24/359243924.db2.gz FVOGMOZMVQXJKB-RYUDHWBXSA-N 1 0 267.304 0.670 50 0 CCAARO O=C(N[C@H]1CC[N@H+](Cc2ccccc2)C1)O[C@H]1CNOC1 ZINC000585137078 359252004 /nfs/dbraw/zinc/25/20/04/359252004.db2.gz HFLXCKPLCABXRM-KBPBESRZSA-N 1 0 291.351 0.891 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CC[C@H]2[C@H](CCC(=O)N2C2CC2)C1 ZINC000261813459 296014524 /nfs/dbraw/zinc/01/45/24/296014524.db2.gz HEJGHLHITGRXSM-FOGDFJRCSA-N 1 0 265.357 0.336 50 0 CCAARO O=C(c1ccc[nH]1)N1CC[NH+](C[C@H]2CCOC2)CC1 ZINC000178080268 189089627 /nfs/dbraw/zinc/08/96/27/189089627.db2.gz WDXDBQFKOYURDX-GFCCVEGCSA-N 1 0 263.341 0.809 50 0 CCAARO C[C@@H]1C[N@@H+](CCCNC(=O)c2cn(C)cn2)C[C@H](C)O1 ZINC000178177628 189095511 /nfs/dbraw/zinc/09/55/11/189095511.db2.gz FVEIDDGRTJHOTG-TXEJJXNPSA-N 1 0 280.372 0.649 50 0 CCAARO Cc1nn(CCCNC(=O)C[C@@H]2C[NH2+]CCO2)c(C)c1C ZINC000299770777 200864998 /nfs/dbraw/zinc/86/49/98/200864998.db2.gz MMUHRZXNPNLVMV-CQSZACIVSA-N 1 0 294.399 0.693 50 0 CCAARO O=C(C[C@H]1C[NH2+]CCO1)N1CCc2ccccc2C1 ZINC000091299055 283872037 /nfs/dbraw/zinc/87/20/37/283872037.db2.gz YAHSVBSGSOJCLF-AWEZNQCLSA-N 1 0 260.337 0.950 50 0 CCAARO CN(CC[NH+]1CCCC1)C(=O)CCc1cn[nH]c1 ZINC000629957460 369853825 /nfs/dbraw/zinc/85/38/25/369853825.db2.gz IWKQLXACMPHIRV-UHFFFAOYSA-N 1 0 250.346 0.897 50 0 CCAARO C[C@@H]1C(=O)NCCN1C(=O)NC[C@@H]1[N@H+](C)CCCC1(C)C ZINC000336482082 213353427 /nfs/dbraw/zinc/35/34/27/213353427.db2.gz NSUCAXNJVKTWOH-NEPJUHHUSA-N 1 0 296.415 0.637 50 0 CCAARO C[NH+](C)[C@H]1CN(C(=O)Cc2[nH]nc3ccccc32)C[C@@H]1O ZINC000514757892 249103090 /nfs/dbraw/zinc/10/30/90/249103090.db2.gz CQZMGLMQOWHRGA-KBPBESRZSA-N 1 0 288.351 0.239 50 0 CCAARO CC[NH+]1CCC(N(C)S(=O)(=O)C[C@@H](C)OC)CC1 ZINC000225671747 285186937 /nfs/dbraw/zinc/18/69/37/285186937.db2.gz OEFUKGUYEURCQL-LLVKDONJSA-N 1 0 278.418 0.767 50 0 CCAARO O=C(N[C@H](CO)C[NH+]1CCCCC1)c1cc[nH]c(=O)c1 ZINC000288541792 197107118 /nfs/dbraw/zinc/10/71/18/197107118.db2.gz OWWZVBANDITKCX-LBPRGKRZSA-N 1 0 279.340 0.364 50 0 CCAARO O=C(CN1CCC[C@H]([NH+]2CCCC2)C1)NC[C@H]1CCCO1 ZINC000239637093 256868628 /nfs/dbraw/zinc/86/86/28/256868628.db2.gz BIUBMAKKWXACDL-LSDHHAIUSA-N 1 0 295.427 0.842 50 0 CCAARO Cc1nn(C)c2nc(NC[C@H](O)C[NH+](C)C)sc12 ZINC000096152895 256884379 /nfs/dbraw/zinc/88/43/79/256884379.db2.gz CMAQJKLOWAEPNX-QMMMGPOBSA-N 1 0 269.374 0.673 50 0 CCAARO CCC[C@H]([NH3+])C(=O)N[C@H](CCSC)C(=O)OC ZINC000002172698 388755266 /nfs/dbraw/zinc/75/52/66/388755266.db2.gz VBKZYWWMOVNWTB-DTWKUNHWSA-N 1 0 262.375 0.525 50 0 CCAARO C[C@H](C[NH+](C)C)Nc1c2c(nc3ncnn31)CCC2 ZINC000022322001 388797448 /nfs/dbraw/zinc/79/74/48/388797448.db2.gz NTXXWPWGBJWMNN-SECBINFHSA-N 1 0 260.345 0.975 50 0 CCAARO CC[NH+]1CCN(CC(=O)Nc2ccc3c(c2)OCO3)CC1 ZINC000023991107 388806480 /nfs/dbraw/zinc/80/64/80/388806480.db2.gz RQDIUMIKZISWRM-UHFFFAOYSA-N 1 0 291.351 0.991 50 0 CCAARO O=C(NCCc1ccc(Cl)cc1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000040853473 388857555 /nfs/dbraw/zinc/85/75/55/388857555.db2.gz RDCAANLRCLXKSN-NEPJUHHUSA-N 1 0 268.744 0.722 50 0 CCAARO C[C@@H](C1CC1)[N@H+](C[C@H](O)CN1CCOCC1)C1CC1 ZINC000044950126 388872837 /nfs/dbraw/zinc/87/28/37/388872837.db2.gz WEOWVDHYEFNROC-SWLSCSKDSA-N 1 0 268.401 0.942 50 0 CCAARO COCC[N@H+](C)CCOc1ccc(S(N)(=O)=O)cc1 ZINC000049236665 388918009 /nfs/dbraw/zinc/91/80/09/388918009.db2.gz YMBQKXQZCCVEFJ-UHFFFAOYSA-N 1 0 288.369 0.291 50 0 CCAARO C[C@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)c1cn(C)cn1 ZINC000072282378 388960852 /nfs/dbraw/zinc/96/08/52/388960852.db2.gz GFLSSWNRQNSKKK-WDEREUQCSA-N 1 0 284.385 0.277 50 0 CCAARO CCNc1nc(N2CCN(C(C)=O)CC2)cc(C)[nH+]1 ZINC000072436834 388963251 /nfs/dbraw/zinc/96/32/51/388963251.db2.gz NLMDOMRPUXCLTD-UHFFFAOYSA-N 1 0 263.345 0.885 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@H]1CCC[C@@H]1C[NH3+] ZINC000061884026 388938121 /nfs/dbraw/zinc/93/81/21/388938121.db2.gz ILCFWPRSJGDFFK-ZJUUUORDSA-N 1 0 272.374 0.432 50 0 CCAARO C[N@@H+]1CCCN(C(=O)NCCn2ccnc2)CC1 ZINC000065437113 388943465 /nfs/dbraw/zinc/94/34/65/388943465.db2.gz KTPFVQZKBCCBAJ-UHFFFAOYSA-N 1 0 251.334 0.230 50 0 CCAARO C[C@H](CNC(=O)NCCn1ccnc1)[NH+]1CCCC1 ZINC000065437111 388943767 /nfs/dbraw/zinc/94/37/67/388943767.db2.gz ATQZOSYXVKIVLH-GFCCVEGCSA-N 1 0 265.361 0.667 50 0 CCAARO O=C([C@H]1CCOC1)N1CCC(C[NH+]2CCOCC2)CC1 ZINC000066917924 388946672 /nfs/dbraw/zinc/94/66/72/388946672.db2.gz AZOYNWBEASSHCZ-AWEZNQCLSA-N 1 0 282.384 0.594 50 0 CCAARO C[N@@H+]1CCN2C[C@@H](NC(=O)c3nc4ccccc4[nH]3)C[C@H]2C1 ZINC000067840814 388947458 /nfs/dbraw/zinc/94/74/58/388947458.db2.gz YDEUSYAPRKLHOB-RYUDHWBXSA-N 1 0 299.378 0.681 50 0 CCAARO O[C@@H]1CN(c2ncc(Cl)cn2)C[C@@H]1[NH+]1CCCC1 ZINC000095406813 285330121 /nfs/dbraw/zinc/33/01/21/285330121.db2.gz YZQAIIKNNQXPBJ-WDEREUQCSA-N 1 0 268.748 0.775 50 0 CCAARO C[C@H]1CCCN(S(=O)(=O)N2CCCCC2)[C@@H]1C[NH3+] ZINC000070177225 388954418 /nfs/dbraw/zinc/95/44/18/388954418.db2.gz VZOHNCFJGSHKJN-NWDGAFQWSA-N 1 0 275.418 0.776 50 0 CCAARO CC1(C)C(=O)NCCN1C(=O)c1ccc(C[NH3+])o1 ZINC000094571936 389040096 /nfs/dbraw/zinc/04/00/96/389040096.db2.gz XWKDRZIJJNUJFY-UHFFFAOYSA-N 1 0 251.286 0.089 50 0 CCAARO [NH3+]C[C@H](NC(=O)[C@@H]1COCCN1)c1ccc2ccccc2c1 ZINC000192547541 389043482 /nfs/dbraw/zinc/04/34/82/389043482.db2.gz RKPWXRCQRYFVNL-HOTGVXAUSA-N 1 0 299.374 0.944 50 0 CCAARO O=C(c1ccco1)N1C[C@H](O)[C@@H]([NH+]2CCCCC2)C1 ZINC000222252556 389141289 /nfs/dbraw/zinc/14/12/89/389141289.db2.gz UDMVDZJNFBZZIC-RYUDHWBXSA-N 1 0 264.325 0.951 50 0 CCAARO Nc1nc(N2CCCC2)cc(N2CC[N@@H+]3CCC[C@H]3C2)n1 ZINC000244626756 389203851 /nfs/dbraw/zinc/20/38/51/389203851.db2.gz FSFNMZCVIACDTB-LBPRGKRZSA-N 1 0 288.399 0.943 50 0 CCAARO CN1CCO[C@@H](C(=O)N2CC[C@H]3CC[C@@H](C2)[N@@H+]3C)C1 ZINC000245289809 389204856 /nfs/dbraw/zinc/20/48/56/389204856.db2.gz FGCACGOHKAUXST-FRRDWIJNSA-N 1 0 267.373 0.012 50 0 CCAARO CC1(C(=O)N2CCN([C@@H]3CC[NH2+]C3)CC2)CCC1 ZINC000368009014 389366988 /nfs/dbraw/zinc/36/69/88/389366988.db2.gz LOCAIHNCPGOSEF-GFCCVEGCSA-N 1 0 251.374 0.683 50 0 CCAARO COc1ncnc(OC)c1C(=O)NC[C@@H]1CCCC[NH2+]1 ZINC000408519252 389372792 /nfs/dbraw/zinc/37/27/92/389372792.db2.gz GBAIKFLYXNXXNX-VIFPVBQESA-N 1 0 280.328 0.366 50 0 CCAARO C[C@@H]1CCC[NH2+][C@H]1CNC(=O)CCCn1cncn1 ZINC000408525446 389373521 /nfs/dbraw/zinc/37/35/21/389373521.db2.gz CRWMDZRAVICYSB-NEPJUHHUSA-N 1 0 265.361 0.563 50 0 CCAARO FC(F)Oc1nccnc1N1CCN([C@@H]2CC[NH2+]C2)CC1 ZINC000333527739 389417910 /nfs/dbraw/zinc/41/79/10/389417910.db2.gz LSKRXHVAWGDHPZ-SNVBAGLBSA-N 1 0 299.325 0.562 50 0 CCAARO O=C([C@@H]1CCCC[NH2+]1)N1CCC[C@@H](n2cncn2)C1 ZINC000158812022 389352195 /nfs/dbraw/zinc/35/21/95/389352195.db2.gz HVCPRUIUAFEKIZ-NEPJUHHUSA-N 1 0 263.345 0.584 50 0 CCAARO CCNC(=O)NC(=O)C[N@@H+]1CCSCC[C@H]1C ZINC000170616732 389457498 /nfs/dbraw/zinc/45/74/98/389457498.db2.gz ORAFLMLBWHRWDZ-SECBINFHSA-N 1 0 259.375 0.660 50 0 CCAARO COc1ncnc(OC)c1C(=O)N1C[C@H](C)[NH2+][C@@H](C)C1 ZINC000179152301 389641643 /nfs/dbraw/zinc/64/16/43/389641643.db2.gz IKXOTMGTPDQFRQ-IUCAKERBSA-N 1 0 280.328 0.316 50 0 CCAARO Cc1nc[nH]c1CNC(=O)c1cccc(OCC[NH3+])c1 ZINC000426419763 389666283 /nfs/dbraw/zinc/66/62/83/389666283.db2.gz MGZWNEHSVDIMOG-UHFFFAOYSA-N 1 0 274.324 0.986 50 0 CCAARO Cn1c(CC[NH3+])nnc1SC[C@H]1CCCOC1 ZINC000426552049 389672619 /nfs/dbraw/zinc/67/26/19/389672619.db2.gz RCXMBQJZAFOLCB-VIFPVBQESA-N 1 0 256.375 0.835 50 0 CCAARO CCN(CC[NH+](C)C)C(=O)c1nnc2nc(C)ccn21 ZINC000426574862 389673269 /nfs/dbraw/zinc/67/32/69/389673269.db2.gz IQAJLSNAAJXOKF-UHFFFAOYSA-N 1 0 276.344 0.456 50 0 CCAARO C[N@@H+]1Cc2ccccc2C[C@@H]1CNC(=O)Cn1ccnn1 ZINC000426658476 389675805 /nfs/dbraw/zinc/67/58/05/389675805.db2.gz REJYNHZPZCSCHU-CQSZACIVSA-N 1 0 285.351 0.451 50 0 CCAARO CN(Cc1ncon1)C(=O)C(C)(C)[NH+]1CCCC1 ZINC000426669040 389676420 /nfs/dbraw/zinc/67/64/20/389676420.db2.gz NKDWFIFIZIUOCO-UHFFFAOYSA-N 1 0 252.318 0.902 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)[C@@H](C)n1cccn1 ZINC000426690236 389676938 /nfs/dbraw/zinc/67/69/38/389676938.db2.gz GKLXUPXOYILSEP-GFCCVEGCSA-N 1 0 273.340 0.798 50 0 CCAARO CN(C)S(=O)(=O)CCCN1CCC[C@]2(CC[NH2+]C2)C1 ZINC000420354123 389990450 /nfs/dbraw/zinc/99/04/50/389990450.db2.gz BMIPIZSHKGINJI-CYBMUJFWSA-N 1 0 289.445 0.343 50 0 CCAARO NC(=O)[C@H]1C[N@H+](Cc2ccc(Cl)s2)C[C@H]1C(N)=O ZINC000585116579 390357696 /nfs/dbraw/zinc/35/76/96/390357696.db2.gz BNKZJZQJBGLOBX-OCAPTIKFSA-N 1 0 287.772 0.420 50 0 CCAARO O=C(Nc1cn[nH]c1)C1(n2cccn2)CC[NH2+]CC1 ZINC000261984255 131181083 /nfs/dbraw/zinc/18/10/83/131181083.db2.gz RYKZNZCXNFMMCK-UHFFFAOYSA-N 1 0 260.301 0.324 50 0 CCAARO C[C@H]([NH3+])C(=O)N[C@](C)(C(N)=O)c1cccc(Cl)c1 ZINC000262480126 131224431 /nfs/dbraw/zinc/22/44/31/131224431.db2.gz RISWFWIQXGRIKL-MADCSZMMSA-N 1 0 269.732 0.504 50 0 CCAARO CO[C@@H](C)CC(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000069773992 285550128 /nfs/dbraw/zinc/55/01/28/285550128.db2.gz YYNGBOAWDQKWKD-STQMWFEESA-N 1 0 286.416 0.963 50 0 CCAARO C[NH2+][C@@H](C)C(=O)N1CCN(c2cccc(OC)c2)C(=O)C1 ZINC000091651597 135072591 /nfs/dbraw/zinc/07/25/91/135072591.db2.gz PQBAAPXMVDAKRT-NSHDSACASA-N 1 0 291.351 0.478 50 0 CCAARO CCNS(=O)(=O)CC[NH2+][C@@H](C)CC(C)(C)OC ZINC000097032861 285601187 /nfs/dbraw/zinc/60/11/87/285601187.db2.gz DZVWTFQYHICEDV-JTQLQIEISA-N 1 0 266.407 0.719 50 0 CCAARO Cc1n[nH]c(CN2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C2)c1Cl ZINC000216161711 397432673 /nfs/dbraw/zinc/43/26/73/397432673.db2.gz VUBUBOTYHQLNAZ-OCAPTIKFSA-N 1 0 282.731 0.418 50 0 CCAARO CS(=O)(=O)NCC1CC[NH+](C[C@H]2CCCO2)CC1 ZINC000253417524 286613246 /nfs/dbraw/zinc/61/32/46/286613246.db2.gz YAFAWIILOCJXQM-GFCCVEGCSA-N 1 0 276.402 0.427 50 0 CCAARO COc1cccc(C(=O)N2CC[NH2+]CC2)c1OC ZINC000005061046 170062591 /nfs/dbraw/zinc/06/25/91/170062591.db2.gz OYKLLBWYDUCKFS-UHFFFAOYSA-N 1 0 250.298 0.749 50 0 CCAARO C[NH+](C)CCNC(=O)C(=O)Nc1ccc(F)cc1F ZINC000005184071 170074621 /nfs/dbraw/zinc/07/46/21/170074621.db2.gz WHGWEUPMABOSPS-UHFFFAOYSA-N 1 0 271.267 0.581 50 0 CCAARO CC(C)OC(=O)N1CCC([NH2+]CCc2nc(N)n[nH]2)CC1 ZINC000534650434 411828650 /nfs/dbraw/zinc/82/86/50/411828650.db2.gz HSSZZDKIGZKGSS-UHFFFAOYSA-N 1 0 296.375 0.528 50 0 CCAARO COc1nccnc1NCC[NH+]1CCC(CO)CC1 ZINC000584901359 411833881 /nfs/dbraw/zinc/83/38/81/411833881.db2.gz RKWGYUOTBZTUEW-UHFFFAOYSA-N 1 0 266.345 0.601 50 0 CCAARO C[C@@H](NC(=O)c1ccc(CC[NH3+])cc1)c1nc(N)n[nH]1 ZINC000584888766 411834557 /nfs/dbraw/zinc/83/45/57/411834557.db2.gz DATVSALRNMMSCI-MRVPVSSYSA-N 1 0 274.328 0.379 50 0 CCAARO Cc1cnc(C(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)cn1 ZINC000022693474 171396366 /nfs/dbraw/zinc/39/63/66/171396366.db2.gz KGMODALKKNFOEP-CYBMUJFWSA-N 1 0 292.383 0.872 50 0 CCAARO O=C(NC[C@H]1CCCO1)[C@@H]1Cc2ccccc2C[NH2+]1 ZINC000034679208 171862264 /nfs/dbraw/zinc/86/22/64/171862264.db2.gz FSPXOBSQJVYQGR-KGLIPLIRSA-N 1 0 260.337 0.996 50 0 CCAARO Cc1cccc(S(=O)(=O)N2C[C@@H]3CC[NH2+][C@@H]3C2)c1 ZINC000036284747 172578867 /nfs/dbraw/zinc/57/88/67/172578867.db2.gz SVHXJHKQTRHUPO-WCQYABFASA-N 1 0 266.366 0.977 50 0 CCAARO c1ccc(Cn2nnnc2CN2CC[NH2+]CC2)cc1 ZINC000037399651 173177823 /nfs/dbraw/zinc/17/78/23/173177823.db2.gz XHJQBZNNDGBQOW-UHFFFAOYSA-N 1 0 258.329 0.127 50 0 CCAARO CC[C@@H]1CN(C(=O)C2(C[NH3+])CCOCC2)CCO1 ZINC000044762793 175246652 /nfs/dbraw/zinc/24/66/52/175246652.db2.gz PLGMFNVLGDRCHE-LLVKDONJSA-N 1 0 256.346 0.379 50 0 CCAARO CCC[NH+]1CCC(NC(=O)c2nccnc2N)CC1 ZINC000044895516 175273508 /nfs/dbraw/zinc/27/35/08/175273508.db2.gz MAZQZFZMNNBQTB-UHFFFAOYSA-N 1 0 263.345 0.663 50 0 CCAARO C[NH+](C)[C@@H](CNC(=O)Cn1cnnn1)c1ccsc1 ZINC000045522898 175380995 /nfs/dbraw/zinc/38/09/95/175380995.db2.gz OBLGMCPPXXMZGQ-JTQLQIEISA-N 1 0 280.357 0.154 50 0 CCAARO COc1ccccc1S(=O)(=O)N(C)[C@H]1CC[NH2+]C1 ZINC000071310476 176117706 /nfs/dbraw/zinc/11/77/06/176117706.db2.gz XPZLOUYKAPDVGV-JTQLQIEISA-N 1 0 270.354 0.678 50 0 CCAARO CC(C)C[C@@H]([NH3+])C(=O)NCc1[nH]nc2c1CCC2 ZINC000071416270 176160370 /nfs/dbraw/zinc/16/03/70/176160370.db2.gz HIDJJHGLVNUTPF-SNVBAGLBSA-N 1 0 250.346 0.888 50 0 CCAARO COCc1nnc(C(=O)N(C)C[C@@]2(C)CC[N@H+](C)C2)o1 ZINC000071758875 176260876 /nfs/dbraw/zinc/26/08/76/176260876.db2.gz VYWXGWKSQBTCPN-ZDUSSCGKSA-N 1 0 282.344 0.630 50 0 CCAARO CC(C)C[C@@H]([NH3+])C(=O)N(C)CC1(CO)CCOCC1 ZINC000071755301 176260879 /nfs/dbraw/zinc/26/08/79/176260879.db2.gz BRPWAVRLRLBSIP-GFCCVEGCSA-N 1 0 272.389 0.607 50 0 CCAARO C[C@@H]([NH2+]CCCS(=O)(=O)N(C)C)[C@@H](C)n1cccn1 ZINC000071882072 176288843 /nfs/dbraw/zinc/28/88/43/176288843.db2.gz KPWMLSADVVEVNU-VXGBXAGGSA-N 1 0 288.417 0.704 50 0 CCAARO CCOC(=O)CN(C)C(=O)C[N@H+](C)[C@@H](C)C1CC1 ZINC000071896991 176291946 /nfs/dbraw/zinc/29/19/46/176291946.db2.gz YTXOKUFJNWYOMK-JTQLQIEISA-N 1 0 256.346 0.738 50 0 CCAARO [NH3+][C@@H]1CC[C@@H]1NC(=O)CCc1nc2ccccc2[nH]c1=O ZINC000072138873 176322975 /nfs/dbraw/zinc/32/29/75/176322975.db2.gz LKTXNWABGVRMDJ-ZJUUUORDSA-N 1 0 286.335 0.874 50 0 CCAARO [NH3+]C1CN(C(=O)c2cn(Cc3ccc(Cl)cc3)nn2)C1 ZINC000072143769 176324274 /nfs/dbraw/zinc/32/42/74/176324274.db2.gz QJYQRIVOPNQYKB-UHFFFAOYSA-N 1 0 291.742 0.763 50 0 CCAARO c1cc(CN2CCO[C@@]3(C2)C[NH2+]CCOC3)cs1 ZINC000072165332 176331144 /nfs/dbraw/zinc/33/11/44/176331144.db2.gz GMIQDHPOZZIJRA-CYBMUJFWSA-N 1 0 268.382 0.939 50 0 CCAARO C[NH+](C)C[C@@]1(O)CCN(C(=O)CCc2csc(N)n2)C1 ZINC000072165383 176331210 /nfs/dbraw/zinc/33/12/10/176331210.db2.gz NJBRIUXVVGIQMN-ZDUSSCGKSA-N 1 0 298.412 0.183 50 0 CCAARO COCc1nc2c(cnn2C)c(N2C[C@H]3C[NH2+]C[C@H]3C2)n1 ZINC000072164627 176331326 /nfs/dbraw/zinc/33/13/26/176331326.db2.gz XIEXTSASHDHOCZ-AOOOYVTPSA-N 1 0 288.355 0.165 50 0 CCAARO CCCCOCC(=O)N1CCO[C@@]2(C1)C[NH2+]CCOC2 ZINC000072166741 176331925 /nfs/dbraw/zinc/33/19/25/176331925.db2.gz SRLPZBLKSDJKPH-CQSZACIVSA-N 1 0 286.372 0.021 50 0 CCAARO CC[C@@H](CN1C(=O)NC2(CC[NH2+]CC2)C1=O)n1cccn1 ZINC000077321592 177252568 /nfs/dbraw/zinc/25/25/68/177252568.db2.gz NEGRNNWYRNTRCU-NSHDSACASA-N 1 0 291.355 0.508 50 0 CCAARO CC(=O)N1CCC[C@@H]1[C@H]1CCC[N@@H+]1CC(=O)N1CCC1 ZINC000069901994 544449022 /nfs/dbraw/zinc/44/90/22/544449022.db2.gz PATLQTQVRQIEFX-ZIAGYGMSSA-N 1 0 279.384 0.694 50 0 CCAARO CCNC(=O)C[NH+]1CCC(OC[C@@H]2CCCO2)CC1 ZINC000083690330 544488757 /nfs/dbraw/zinc/48/87/57/544488757.db2.gz VBHIBMHQRBHKTL-ZDUSSCGKSA-N 1 0 270.373 0.783 50 0 CCAARO CCc1ocnc1C(=O)N[C@H]1[C@H]2CCO[C@H]2[C@@H]1[NH+](C)C ZINC000222354710 544819239 /nfs/dbraw/zinc/81/92/39/544819239.db2.gz SFXCXFFGJTVLGO-MWKLQFHZSA-N 1 0 279.340 0.684 50 0 CCAARO O=C(Nc1cnc(-c2ccccc2)nc1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037031489 260063394 /nfs/dbraw/zinc/06/33/94/260063394.db2.gz NLNMDTBDAYBAPS-STQMWFEESA-N 1 0 284.319 0.805 50 0 CCAARO O=C(Nc1cnc(-c2ccccc2)nc1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000037031491 260063484 /nfs/dbraw/zinc/06/34/84/260063484.db2.gz NLNMDTBDAYBAPS-OLZOCXBDSA-N 1 0 284.319 0.805 50 0 CCAARO NS(=O)(=O)N1CC[NH+]([C@@H]2CCCc3ccccc32)CC1 ZINC000048571399 260200324 /nfs/dbraw/zinc/20/03/24/260200324.db2.gz FBYGBLNIWAPKGU-CQSZACIVSA-N 1 0 295.408 0.885 50 0 CCAARO CCc1c(C)nc2ncnn2c1N1CC[NH+](C)CC1 ZINC000064555414 273767005 /nfs/dbraw/zinc/76/70/05/273767005.db2.gz KICISWPMGXFOJD-UHFFFAOYSA-N 1 0 260.345 0.747 50 0 CCAARO C[C@@H]1CCC[N@H+](Cn2cnc3c2c(=O)n(C)c(=O)n3C)C1 ZINC000000533260 274291971 /nfs/dbraw/zinc/29/19/71/274291971.db2.gz HTGALOQGSDZBJO-SNVBAGLBSA-N 1 0 291.355 0.123 50 0 CCAARO CC[C@@H]1C(=O)NCCN1C(=O)c1ccc(C[NH3+])o1 ZINC000094571947 276540032 /nfs/dbraw/zinc/54/00/32/276540032.db2.gz RKPAOUOUJULOAY-SECBINFHSA-N 1 0 251.286 0.089 50 0 CCAARO CC(=O)N[C@@H](C(=O)N1CC[C@@H]([NH3+])C1)C1CCCC1 ZINC000132273551 277038494 /nfs/dbraw/zinc/03/84/94/277038494.db2.gz CUHSNWRXOBBSKH-VXGBXAGGSA-N 1 0 253.346 0.241 50 0 CCAARO CC(C)(C)OC(=O)NC1CN([C@H]2CCC[NH2+]C2)C1 ZINC000039952017 277197517 /nfs/dbraw/zinc/19/75/17/277197517.db2.gz GMBLUCQZYCOUNU-NSHDSACASA-N 1 0 255.362 0.947 50 0 CCAARO COCC[N@H+](C)C[C@H]1CCCN1C(=O)[C@@H]1CCOC1 ZINC000069809604 277213883 /nfs/dbraw/zinc/21/38/83/277213883.db2.gz BMKDKNSNUJMASS-CHWSQXEVSA-N 1 0 270.373 0.592 50 0 CCAARO CO[C@H]1CN(C(=O)c2ccc3cccnc3n2)CC[C@H]1[NH3+] ZINC000071749616 277749144 /nfs/dbraw/zinc/74/91/44/277749144.db2.gz OQNHBWKHFZQGHV-YPMHNXCESA-N 1 0 286.335 0.818 50 0 CCAARO C[C@@H]1C[C@H](C)CN(S(=O)(=O)N2CC[NH2+]C[C@H]2C)C1 ZINC000163611128 278003612 /nfs/dbraw/zinc/00/36/12/278003612.db2.gz FMGZGNDUDRZCCT-GRYCIOLGSA-N 1 0 275.418 0.503 50 0 CCAARO C[C@H]([C@H](C)[NH2+][C@@H](C)C(=O)N1CCOCC1)n1cccn1 ZINC000069533372 279592687 /nfs/dbraw/zinc/59/26/87/279592687.db2.gz PKMZZQDPOTUZIM-RWMBFGLXSA-N 1 0 280.372 0.670 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CC[C@H]([NH3+])C[C@H]2C)C[C@H](C)O1 ZINC000131810775 288234561 /nfs/dbraw/zinc/23/45/61/288234561.db2.gz HMODCEXRBXPPOU-WYUUTHIRSA-N 1 0 291.417 0.152 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CCC[C@H](C)[C@H]2C[NH3+])CCO1 ZINC000299739061 297049531 /nfs/dbraw/zinc/04/95/31/297049531.db2.gz JZDYPJYCONTCGN-QJPTWQEYSA-N 1 0 291.417 0.011 50 0 CCAARO [NH3+]C[C@@H]1CCCCN1C(=O)COCC(F)(F)F ZINC000226232746 295244876 /nfs/dbraw/zinc/24/48/76/295244876.db2.gz GXFIQCVEVMGJGN-QMMMGPOBSA-N 1 0 254.252 0.905 50 0 CCAARO C[C@H]([NH3+])[C@H]1CCCCN1S(=O)(=O)c1c[nH]cn1 ZINC000070415117 298995074 /nfs/dbraw/zinc/99/50/74/298995074.db2.gz CGGIUBVVINKHQE-DTWKUNHWSA-N 1 0 258.347 0.300 50 0 CCAARO CC[NH+]1CCN(C(C)(C)CNC(=O)c2[nH]cnc2C)CC1 ZINC000534591349 328318081 /nfs/dbraw/zinc/31/80/81/328318081.db2.gz JDPMHEMQMGIQSB-UHFFFAOYSA-N 1 0 293.415 0.864 50 0 CCAARO Cc1nc[nH]c1CSCCNC(=O)[C@H]1C=CC[NH2+]1 ZINC000534643579 328329466 /nfs/dbraw/zinc/32/94/66/328329466.db2.gz DNRLOXQLTKMVEX-SNVBAGLBSA-N 1 0 266.370 0.596 50 0 CCAARO CCO[C@H]1COC[C@@H]1NC(=O)CC[NH+]1CCCC1 ZINC000534636347 328333807 /nfs/dbraw/zinc/33/38/07/328333807.db2.gz UCUJBSJKNLCUIZ-RYUDHWBXSA-N 1 0 256.346 0.392 50 0 CCAARO O=C(c1cnc2c(c1)CCCC2)N1C[C@@H]2[NH2+]CCO[C@H]2C1 ZINC000534637699 328334354 /nfs/dbraw/zinc/33/43/54/328334354.db2.gz UOIHAQCLVGELGF-GJZGRUSLSA-N 1 0 287.363 0.773 50 0 CCAARO CCn1nccc1S(=O)(=O)N1C[C@H]2CC[C@@H](C1)[NH2+]C2 ZINC000534639502 328335437 /nfs/dbraw/zinc/33/54/37/328335437.db2.gz FIMANYZRBRZAIE-QWRGUYRKSA-N 1 0 284.385 0.276 50 0 CCAARO [NH3+][C@@H]1[C@@H]2CC[C@H]1CN(C(=O)C[C@H]1CCCOC1)C2 ZINC000534656805 328340651 /nfs/dbraw/zinc/34/06/51/328340651.db2.gz QMGKMVUXZNGUCI-NRWUCQMLSA-N 1 0 252.358 0.999 50 0 CCAARO CC(=O)N1CCN(C(=O)[C@H]2CCC[NH2+]CC2)CC1 ZINC000534661622 328349395 /nfs/dbraw/zinc/34/93/95/328349395.db2.gz ICHRPPGJSGGPAG-LBPRGKRZSA-N 1 0 253.346 0.067 50 0 CCAARO Cc1cc2cc(C(=O)N[C@@H]3C[NH2+]C[C@H]3O)ccc2o1 ZINC000534670400 328346916 /nfs/dbraw/zinc/34/69/16/328346916.db2.gz OYFUZWGHALYJLR-VXGBXAGGSA-N 1 0 260.293 0.804 50 0 CCAARO O[C@]1(C[NH+]2CCCCC2)CCN(Cc2ncc[nH]2)C1 ZINC000077419661 327132284 /nfs/dbraw/zinc/13/22/84/327132284.db2.gz LNVBFAZODKSKKB-AWEZNQCLSA-N 1 0 264.373 0.832 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CCCN(C(=O)CN2CCCCC2=O)C1 ZINC000156436380 524843264 /nfs/dbraw/zinc/84/32/64/524843264.db2.gz RBQAHGOIYKURDD-NWDGAFQWSA-N 1 0 267.373 0.585 50 0 CCAARO Cc1cccc2ncn(C[C@]3(O)CCC[NH2+]C3)c(=O)c12 ZINC000670446895 545235565 /nfs/dbraw/zinc/23/55/65/545235565.db2.gz IYGAOWXIUQOCKO-HNNXBMFYSA-N 1 0 273.336 0.819 50 0 CCAARO Cc1ncsc1C[N@H+]1CC[C@]2(C1)CN(C)C(=O)CO2 ZINC000670439654 545235169 /nfs/dbraw/zinc/23/51/69/545235169.db2.gz JBMAULQIGDFVHL-CYBMUJFWSA-N 1 0 281.381 0.885 50 0 CCAARO C[N@@H+]1CCOC[C@@H](CNC(=O)C(=O)Nc2ccccc2)C1 ZINC000670459800 545236544 /nfs/dbraw/zinc/23/65/44/545236544.db2.gz CWLPMYQRFOROBS-LBPRGKRZSA-N 1 0 291.351 0.320 50 0 CCAARO COC[C@H]1CN(C(=O)[C@H]2Cc3ccccc3C[NH2+]2)CCO1 ZINC000269058963 536579655 /nfs/dbraw/zinc/57/96/55/536579655.db2.gz IXVOLUSSDXRIOT-HUUCEWRRSA-N 1 0 290.363 0.575 50 0 CCAARO CC(C)OC[C@@H]([NH3+])C1(O)C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000958527915 614026958 /nfs/dbraw/zinc/02/69/58/614026958.db2.gz IPVMMQAXLIMDGL-FBTJUVTCSA-N 1 0 277.386 0.209 50 0 CCAARO CC[NH+]1CCN(CC(=O)N[C@H]2CCC[C@@H](CO)C2)CC1 ZINC000952990545 615155467 /nfs/dbraw/zinc/15/54/67/615155467.db2.gz WXFXOFHOLDYDOQ-KGLIPLIRSA-N 1 0 283.416 0.291 50 0 CCAARO CCn1cnc(Cl)c1C[NH2+]C[C@H]1CN(C)CCO1 ZINC000952964616 615626088 /nfs/dbraw/zinc/62/60/88/615626088.db2.gz URIJNZUZNZXYFW-JTQLQIEISA-N 1 0 272.780 0.977 50 0 CCAARO CCn1ccc(CNC[C@@H]2CC[N@H+](CCOC)C2)n1 ZINC000952963069 616031727 /nfs/dbraw/zinc/03/17/27/616031727.db2.gz FHYFWRTXPGGZJV-ZDUSSCGKSA-N 1 0 266.389 0.961 50 0 CCAARO Cn1ccnc1CC1CC[NH+]([C@H]2CCNC2=O)CC1 ZINC000178199944 623565097 /nfs/dbraw/zinc/56/50/97/623565097.db2.gz PMDJNYZBTWOADI-LBPRGKRZSA-N 1 0 262.357 0.563 50 0 CCAARO C[NH2+]C[C@H](O)CN1CCN(c2cccc(C)c2)CC1 ZINC000019864102 623936785 /nfs/dbraw/zinc/93/67/85/623936785.db2.gz BCGVHRUHUMDEQH-HNNXBMFYSA-N 1 0 263.385 0.697 50 0 CCAARO CCc1nccn1CCNC(=O)C[C@@H](C)[NH+]1CCOCC1 ZINC000244633387 630844139 /nfs/dbraw/zinc/84/41/39/630844139.db2.gz GCDYQMATZYGMOB-CYBMUJFWSA-N 1 0 294.399 0.673 50 0 CCAARO C[C@H]1NC(=O)[C@H]2C[N@H+](CC3CCCCC3)CCN2C1=O ZINC000014749909 650424093 /nfs/dbraw/zinc/42/40/93/650424093.db2.gz SCDCVAQLNQIWKT-DGCLKSJQSA-N 1 0 279.384 0.598 50 0 CCAARO CC(=O)N1CCC([NH+]2CCN(c3ncccn3)CC2)CC1 ZINC000071930834 638665709 /nfs/dbraw/zinc/66/57/09/638665709.db2.gz PSBCRVFELFELBX-UHFFFAOYSA-N 1 0 289.383 0.610 50 0 CCAARO NC(=O)C[N@@H+]1CCC[C@H](C(=O)NCC[C@H]2CCCOC2)C1 ZINC000952976394 639083385 /nfs/dbraw/zinc/08/33/85/639083385.db2.gz KHLIROVKJHMKPY-OLZOCXBDSA-N 1 0 297.399 0.117 50 0 CCAARO C[N@@H+]1CC[C@H]2CN(C(=O)CCCc3cn[nH]c3)C[C@H]21 ZINC000077535613 649445924 /nfs/dbraw/zinc/44/59/24/649445924.db2.gz FIHKHHVNFCZBGF-QWHCGFSZSA-N 1 0 262.357 0.895 50 0 CCAARO O=C(NCC1CC[NH+](C[C@@H](O)CO)CC1)C1CCCC1 ZINC000952975301 649613867 /nfs/dbraw/zinc/61/38/67/649613867.db2.gz PDPAHKMXAQLHIU-CQSZACIVSA-N 1 0 284.400 0.358 50 0 CCAARO CSCC(=O)N(C)C[C@@H]1CCC[N@H+](CCO)C1 ZINC000952971676 649614257 /nfs/dbraw/zinc/61/42/57/649614257.db2.gz HZBZHESZWSVOBP-NSHDSACASA-N 1 0 260.403 0.512 50 0 CCAARO COCCC1([NH+](C)C)CCN(C(=O)c2nccn2C)CC1 ZINC000581804595 811442483 /nfs/dbraw/zinc/44/24/83/811442483.db2.gz CMLZGZATJHIZCN-UHFFFAOYSA-N 1 0 294.399 0.993 50 0 CCAARO CCc1nc(CNC(=O)N2CC[C@@H]([NH+](C)C)C2)no1 ZINC000426361220 812759733 /nfs/dbraw/zinc/75/97/33/812759733.db2.gz QJUAKMLFRUMQDD-SECBINFHSA-N 1 0 267.333 0.478 50 0 CCAARO Cc1c(CNC(=O)NCC[C@H]2CCC[NH2+]2)cnn1C ZINC000426428388 812798716 /nfs/dbraw/zinc/79/87/16/812798716.db2.gz RPLZRSJUAUVPGD-GFCCVEGCSA-N 1 0 265.361 0.670 50 0 CCAARO C[N@@H+]1CCC[C@H](CNc2nc(N)nc3n[nH]cc32)C1 ZINC000032592886 816381810 /nfs/dbraw/zinc/38/18/10/816381810.db2.gz PHFPAAUYKYJQFP-MRVPVSSYSA-N 1 0 261.333 0.689 50 0 CCAARO CC(C)=CC[N@H+]1CCc2nnc(CNC(C)=O)n2CC1 ZINC000820585017 821447647 /nfs/dbraw/zinc/44/76/47/821447647.db2.gz BVMGLAMRDPNFJT-UHFFFAOYSA-N 1 0 277.372 0.739 50 0 CCAARO C[NH+](C)[C@@H]1CCC[C@H]1NS(=O)(=O)c1cn[nH]c1 ZINC000823727317 821537100 /nfs/dbraw/zinc/53/71/00/821537100.db2.gz DDSNHRFOFNPFDM-NXEZZACHSA-N 1 0 258.347 0.171 50 0 CCAARO COc1cc(NCCC[N@@H+]2CCC[C@H](O)C2)nc(N)n1 ZINC000824564399 821635534 /nfs/dbraw/zinc/63/55/34/821635534.db2.gz QOVBOWSJJBNWFJ-JTQLQIEISA-N 1 0 281.360 0.326 50 0 CCAARO Nc1ncc(C(=O)NCCCCC[NH+]2CCOCC2)s1 ZINC000827590613 821682886 /nfs/dbraw/zinc/68/28/86/821682886.db2.gz GNXMYPDDLBKQKX-UHFFFAOYSA-N 1 0 298.412 0.958 50 0 CCAARO CN1C[C@H](NC(=O)C[NH+]2CCCCCC2)CCC1=O ZINC000828007234 821719995 /nfs/dbraw/zinc/71/99/95/821719995.db2.gz XXECOPALVSQDRG-GFCCVEGCSA-N 1 0 267.373 0.599 50 0 CCAARO OCC1CC[NH+](CCNc2ccncc2F)CC1 ZINC000828719657 821810050 /nfs/dbraw/zinc/81/00/50/821810050.db2.gz SABQVVGRPAYRLP-UHFFFAOYSA-N 1 0 253.321 0.759 50 0 CCAARO NC(=O)c1ccc(NCC[N@@H+]2CCC[C@@H](CO)C2)nc1 ZINC000828711136 821812231 /nfs/dbraw/zinc/81/22/31/821812231.db2.gz JAPCRUHWGUJVBL-LLVKDONJSA-N 1 0 278.356 0.297 50 0 CCAARO Nc1ccc(O)cc1C(=O)NCC[N@@H+]1CCC[C@@H](CO)C1 ZINC000828711168 821813768 /nfs/dbraw/zinc/81/37/68/821813768.db2.gz MQRQCDOTPTYARE-LLVKDONJSA-N 1 0 293.367 0.409 50 0 CCAARO C[N@@H+]1CCC[C@H](CCNc2cc(NCCO)nc(N)n2)C1 ZINC000828767779 821824436 /nfs/dbraw/zinc/82/44/36/821824436.db2.gz MOYXCSFJQUHQGA-LLVKDONJSA-N 1 0 294.403 0.607 50 0 CCAARO CCCCCOCC(=O)N[C@H](C)[C@H]1C[N@H+](C)CCN1C ZINC000585126293 839614214 /nfs/dbraw/zinc/61/42/14/839614214.db2.gz VNQUWHXWACOMKN-ZIAGYGMSSA-N 1 0 285.432 0.944 50 0 CCAARO O=C(C[NH2+][C@H]1CCC(=O)NC12CCC2)NCC(F)F ZINC000952845327 841567376 /nfs/dbraw/zinc/56/73/76/841567376.db2.gz TWKXDWKNADBLOP-QMMMGPOBSA-N 1 0 275.299 0.159 50 0 CCAARO CC(C)C[N@@H+]1CCC[C@@H]1C(=O)N1CC(n2cncn2)C1 ZINC000952876944 841581522 /nfs/dbraw/zinc/58/15/22/841581522.db2.gz IVQZBNDTZBPNJD-CYBMUJFWSA-N 1 0 277.372 0.782 50 0 CCAARO COc1cc(CCC(=O)N2CC[C@@H]([NH3+])[C@H](O)C2)ccc1C ZINC000082107056 177920555 /nfs/dbraw/zinc/92/05/55/177920555.db2.gz VIQPZAZJUQOHEC-ZIAGYGMSSA-N 1 0 292.379 0.857 50 0 CCAARO C[NH+](C)CCN(C[C@@H]1CCCO1)C(=O)c1cccc(=O)[nH]1 ZINC000328728845 282094641 /nfs/dbraw/zinc/09/46/41/282094641.db2.gz FBSZDRLRJSPUSD-LBPRGKRZSA-N 1 0 293.367 0.970 50 0 CCAARO Nc1ccc(F)cc1CN1CC[NH+](CCO)CC1 ZINC000095932361 185032905 /nfs/dbraw/zinc/03/29/05/185032905.db2.gz JBSJBKDOQFVJID-UHFFFAOYSA-N 1 0 253.321 0.518 50 0 CCAARO CC[N@@H+]1CC[C@H](N(C)c2cnn(C)c(=O)c2Cl)C1 ZINC000095959053 185043552 /nfs/dbraw/zinc/04/35/52/185043552.db2.gz GXVNMFVZCYQJKD-VIFPVBQESA-N 1 0 270.764 0.964 50 0 CCAARO C[C@@H](CNS(=O)(=O)NC1CC1)[N@@H+]1CCC[C@H](C)C1 ZINC000096012602 185065379 /nfs/dbraw/zinc/06/53/79/185065379.db2.gz UJMIFOKXHLYUNB-QWRGUYRKSA-N 1 0 275.418 0.693 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)c2cc(F)cc(F)c2)C[C@H]1CO ZINC000253414479 352533801 /nfs/dbraw/zinc/53/38/01/352533801.db2.gz XPLADFHZUPQBNN-GXFFZTMASA-N 1 0 284.306 0.959 50 0 CCAARO CC[N@@H+]1CCC[C@@](C)(C(=O)NCCc2cc(=O)[nH]cn2)C1 ZINC000095353728 349601623 /nfs/dbraw/zinc/60/16/23/349601623.db2.gz ZFIQPKNKCHAWLH-OAHLLOKOSA-N 1 0 292.383 0.551 50 0 CCAARO COCCS(=O)(=O)N[C@H](C)C[N@H+]1C[C@H](C)C[C@H](C)C1 ZINC000095414109 349609023 /nfs/dbraw/zinc/60/90/23/349609023.db2.gz YQHZOOOMAKKVJJ-FRRDWIJNSA-N 1 0 292.445 0.919 50 0 CCAARO CCCC[N@H+](CCCNC(=O)C(F)(F)F)CC(N)=O ZINC000095418877 349609167 /nfs/dbraw/zinc/60/91/67/349609167.db2.gz GUGJAXKAMRKHPB-UHFFFAOYSA-N 1 0 283.294 0.642 50 0 CCAARO CCC([NH3+])(CC)CNS(=O)(=O)c1cn(C)cn1 ZINC000095431204 349609934 /nfs/dbraw/zinc/60/99/34/349609934.db2.gz BOKUXMNUMZIHBZ-UHFFFAOYSA-N 1 0 260.363 0.216 50 0 CCAARO COCc1nc(CNC(=O)[C@@H]2CCCCC[N@@H+]2C)no1 ZINC000095378245 349605384 /nfs/dbraw/zinc/60/53/84/349605384.db2.gz RKMRIKBQDCOBHK-JTQLQIEISA-N 1 0 282.344 0.707 50 0 CCAARO CCCc1cncnc1N1CCC([NH2+][C@@H](C)C(N)=O)CC1 ZINC000095526610 349615402 /nfs/dbraw/zinc/61/54/02/349615402.db2.gz PMTZSCRXQBPHAF-NSHDSACASA-N 1 0 291.399 0.861 50 0 CCAARO Cc1ccc(N2CCC[C@H]([NH2+]CCn3cncn3)C2)nn1 ZINC000095948900 349615863 /nfs/dbraw/zinc/61/58/63/349615863.db2.gz AXFDXMYGWNDJFD-ZDUSSCGKSA-N 1 0 287.371 0.635 50 0 CCAARO COCc1nc(C)cc(N2CC[NH+]([C@@H](C)CO)CC2)n1 ZINC000096444364 349619022 /nfs/dbraw/zinc/61/90/22/349619022.db2.gz MLLYZICARJBDLU-LBPRGKRZSA-N 1 0 280.372 0.434 50 0 CCAARO CC(C)N1C(=O)C[C@H](NC(=O)C2([NH3+])CCCCC2)C1=O ZINC000097019187 185153158 /nfs/dbraw/zinc/15/31/58/185153158.db2.gz AJURMVRLDBXZRA-JTQLQIEISA-N 1 0 281.356 0.300 50 0 CCAARO O=C(CO)N1CCC2(CC[NH+](CC3CC3)CC2)[C@@H](CO)C1 ZINC000097553150 349643311 /nfs/dbraw/zinc/64/33/11/349643311.db2.gz WFOYNKOQARKCCZ-CQSZACIVSA-N 1 0 296.411 0.312 50 0 CCAARO CN(C/C=C/c1ccccc1)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000097532254 349643502 /nfs/dbraw/zinc/64/35/02/349643502.db2.gz WBVMRCDUBLABOT-QLNSKBQOSA-N 1 0 260.337 0.881 50 0 CCAARO Cn1ncc(Cl)c1C(=O)N1C[C@@H]2CCC[NH2+][C@@H]2C1 ZINC000097632159 349645227 /nfs/dbraw/zinc/64/52/27/349645227.db2.gz PSSKGBWBCRDOJQ-WCBMZHEXSA-N 1 0 268.748 0.898 50 0 CCAARO CCCc1ncncc1C(=O)NC[C@@H]1C[NH2+]CCO1 ZINC000097744710 349646627 /nfs/dbraw/zinc/64/66/27/349646627.db2.gz DFDVMAOQVFGQMX-JTQLQIEISA-N 1 0 264.329 0.147 50 0 CCAARO COC[C@H](O)C[N@@H+]1CCC[C@@H](C(=O)NCC(F)(F)F)C1 ZINC000127166535 187287023 /nfs/dbraw/zinc/28/70/23/187287023.db2.gz VAWTWTPOANUCQY-NXEZZACHSA-N 1 0 298.305 0.384 50 0 CCAARO C[C@@H]1CN(C(=O)COC[C@H]2CCOC2)C[C@@H](C)[NH2+]1 ZINC000252656648 290748650 /nfs/dbraw/zinc/74/86/50/290748650.db2.gz KNPANKPCMSNBMI-UTUOFQBUSA-N 1 0 256.346 0.248 50 0 CCAARO CN(C(=O)CN1CC[C@@](C)(C[NH3+])C1)c1nccs1 ZINC000261921375 137026024 /nfs/dbraw/zinc/02/60/24/137026024.db2.gz YSGWQWIMYVILAR-LBPRGKRZSA-N 1 0 268.386 0.777 50 0 CCAARO Cn1ncc(Br)c1C(=O)N1CC[NH2+]CC1 ZINC000001279953 347954200 /nfs/dbraw/zinc/95/42/00/347954200.db2.gz NIBKHQDNJPZVNQ-UHFFFAOYSA-N 1 0 273.134 0.228 50 0 CCAARO CC(C)(C)NC(=O)CSc1nc(N)cc(N)[nH+]1 ZINC000000417740 347947594 /nfs/dbraw/zinc/94/75/94/347947594.db2.gz RFLCNHBYPAAMCT-UHFFFAOYSA-N 1 0 255.347 0.648 50 0 CCAARO Cc1cccc(CS(=O)(=O)NCC[NH+](C)C)c1 ZINC000013647813 348028587 /nfs/dbraw/zinc/02/85/87/348028587.db2.gz BJYUHGRKXKCCCA-UHFFFAOYSA-N 1 0 256.371 0.976 50 0 CCAARO C[NH+](C)CCNC(=O)CN(c1ccccc1)S(C)(=O)=O ZINC000013646999 348028641 /nfs/dbraw/zinc/02/86/41/348028641.db2.gz BYGWGZPJTHIJEP-UHFFFAOYSA-N 1 0 299.396 0.130 50 0 CCAARO Cc1cc(NC(=O)CC[N@H+]2CCC[C@H]2C(=O)N(C)C)no1 ZINC000012732977 348020293 /nfs/dbraw/zinc/02/02/93/348020293.db2.gz OXPZZPQXDDWRSF-NSHDSACASA-N 1 0 294.355 0.864 50 0 CCAARO Cc1ccc(S(=O)(=O)N(C)C[C@H](O)C[NH3+])cc1C ZINC000019685541 348067379 /nfs/dbraw/zinc/06/73/79/348067379.db2.gz FZINSGZJMPUYJX-LLVKDONJSA-N 1 0 272.370 0.244 50 0 CCAARO CN(C[C@H](O)C[NH3+])S(=O)(=O)c1cccc(Cl)c1 ZINC000019685601 348067425 /nfs/dbraw/zinc/06/74/25/348067425.db2.gz RMPYCAKYMIENRZ-SECBINFHSA-N 1 0 278.761 0.280 50 0 CCAARO CCNc1nc2c(cnn2C)c(N2CC[NH+](C)CC2)n1 ZINC000021929779 348079528 /nfs/dbraw/zinc/07/95/28/348079528.db2.gz JNHNBKXVMVFIFR-UHFFFAOYSA-N 1 0 275.360 0.547 50 0 CCAARO O=S1(=O)C[C@@H](O)[C@H]([NH2+]CCCc2ccccc2)C1 ZINC000013735454 348030722 /nfs/dbraw/zinc/03/07/22/348030722.db2.gz GBHFIYHKHQUKJC-CHWSQXEVSA-N 1 0 269.366 0.367 50 0 CCAARO C[N@H+](CCCOc1ccccc1)CC(=O)N1CCNC1=O ZINC000029853397 348116158 /nfs/dbraw/zinc/11/61/58/348116158.db2.gz NGEFWIROXCUPEH-UHFFFAOYSA-N 1 0 291.351 0.939 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc2c(c1)CCC2 ZINC000036236030 348161977 /nfs/dbraw/zinc/16/19/77/348161977.db2.gz PADMVNXBHYKNFR-KBPBESRZSA-N 1 0 260.337 0.892 50 0 CCAARO O=C(NC1CCOCC1)[C@H]1Cc2ccccc2C[NH2+]1 ZINC000036319704 348166041 /nfs/dbraw/zinc/16/60/41/348166041.db2.gz MJPRNJUKTBMCKR-CQSZACIVSA-N 1 0 260.337 0.996 50 0 CCAARO COCC[N@H+](C)CCCNC(=O)c1cc(C)on1 ZINC000041966976 348262406 /nfs/dbraw/zinc/26/24/06/348262406.db2.gz GXYKXFFJMLHKON-UHFFFAOYSA-N 1 0 255.318 0.681 50 0 CCAARO O=C(NCc1ccccc1Br)[C@H]1C[C@H](O)C[NH2+]1 ZINC000042419513 348279859 /nfs/dbraw/zinc/27/98/59/348279859.db2.gz CNACNWKSDHSKOI-GXSJLCMTSA-N 1 0 299.168 0.788 50 0 CCAARO CC[C@@H](CNC(=O)C1=NN(C)C(=O)CC1)[NH+]1CCCC1 ZINC000042498808 348282226 /nfs/dbraw/zinc/28/22/26/348282226.db2.gz TUBSORAUYPJTNH-NSHDSACASA-N 1 0 280.372 0.585 50 0 CCAARO C[C@@H](CNC(=O)CN1CCSC1=O)[NH+]1CCCC1 ZINC000042505121 348283386 /nfs/dbraw/zinc/28/33/86/348283386.db2.gz CFACBJDARUNFID-JTQLQIEISA-N 1 0 271.386 0.756 50 0 CCAARO NS(=O)(=O)c1ccc(OC[C@H]2CCC[NH2+]2)cc1 ZINC000051866023 348497784 /nfs/dbraw/zinc/49/77/84/348497784.db2.gz DJHIUJAQKNPCSU-SECBINFHSA-N 1 0 256.327 0.465 50 0 CCAARO CC(=O)N[C@@H]1CCCN(C(=O)[C@@]2(C)CC[NH2+]C2)C1 ZINC000062895701 348672177 /nfs/dbraw/zinc/67/21/77/348672177.db2.gz USJLXTIMYHEDAE-YPMHNXCESA-N 1 0 253.346 0.113 50 0 CCAARO C[C@@H](Cn1cncn1)[NH2+]Cc1ccc2nonc2c1 ZINC000065407076 348714528 /nfs/dbraw/zinc/71/45/28/348714528.db2.gz YEUWEPXJCCJGPK-VIFPVBQESA-N 1 0 258.285 0.993 50 0 CCAARO OC1CN(c2nc(-c3ccccn3)nc3c2CC[NH2+]CC3)C1 ZINC000065454414 348717176 /nfs/dbraw/zinc/71/71/76/348717176.db2.gz NHVCTUXNXVQUIC-UHFFFAOYSA-N 1 0 297.362 0.408 50 0 CCAARO Cc1nn(C)c(N(C)C)c1CNC[C@H](O)C[NH+]1CCCC1 ZINC000065474698 348718537 /nfs/dbraw/zinc/71/85/37/348718537.db2.gz MKIIVKYRYHWOJN-ZDUSSCGKSA-N 1 0 295.431 0.341 50 0 CCAARO C[NH+]1CCC(NC(=O)CN2CCCCCCC2=O)CC1 ZINC000065517090 348720226 /nfs/dbraw/zinc/72/02/26/348720226.db2.gz VHPLNBSZVYSFMZ-UHFFFAOYSA-N 1 0 281.400 0.990 50 0 CCAARO Cc1ccc(C(=O)N2CCC[C@H](C(=O)NCC[NH3+])C2)o1 ZINC000063179168 348681690 /nfs/dbraw/zinc/68/16/90/348681690.db2.gz CYMORWGJCQWENT-NSHDSACASA-N 1 0 279.340 0.515 50 0 CCAARO CCc1cc(N2CCC(O)CC2)nc(N2CCOCC2)[nH+]1 ZINC000065371869 348712098 /nfs/dbraw/zinc/71/20/98/348712098.db2.gz KNKXZAKZGAOIJB-UHFFFAOYSA-N 1 0 292.383 0.837 50 0 CCAARO C[C@](O)(CCCO)C[NH2+]C1CSCCSC1 ZINC000067642137 348779566 /nfs/dbraw/zinc/77/95/66/348779566.db2.gz NAYRSVHJRKMYMN-NSHDSACASA-N 1 0 265.444 0.948 50 0 CCAARO [NH3+]C[C@H]1Cc2cccc(-c3cnn(CCO)c3)c2O1 ZINC000067769615 348784158 /nfs/dbraw/zinc/78/41/58/348784158.db2.gz DMQHCSUWXXJQPW-GFCCVEGCSA-N 1 0 259.309 0.805 50 0 CCAARO CCCNC(=O)N1CCC2(CC1)C(=O)NCCC[N@H+]2C ZINC000067966965 348792432 /nfs/dbraw/zinc/79/24/32/348792432.db2.gz PDWDUIVWRNHUJL-UHFFFAOYSA-N 1 0 282.388 0.392 50 0 CCAARO NC(=O)NC(=O)CC[N@@H+]1CCC[C@@H]1c1ccc[nH]1 ZINC000069570956 348852114 /nfs/dbraw/zinc/85/21/14/348852114.db2.gz ZRROUEHQTMIOGR-SNVBAGLBSA-N 1 0 250.302 0.737 50 0 CCAARO C[C@H]([NH2+]C[C@H]1CN(C)CCO1)C(=O)N1CCCCCC1 ZINC000069585115 348853012 /nfs/dbraw/zinc/85/30/12/348853012.db2.gz DKOAXQBYAZQEAZ-KBPBESRZSA-N 1 0 283.416 0.698 50 0 CCAARO Cc1cnn(C[C@H](C)[NH2+]CC(=O)N2CCO[C@H](C)C2)c1 ZINC000069779143 348860649 /nfs/dbraw/zinc/86/06/49/348860649.db2.gz KSQNKKPTZYCAMQ-QWHCGFSZSA-N 1 0 280.372 0.417 50 0 CCAARO COCCCC(=O)N1CC[NH+](C[C@@H](O)C(C)(C)C)CC1 ZINC000069778332 348860656 /nfs/dbraw/zinc/86/06/56/348860656.db2.gz IMPVNHXEFIYGCR-CYBMUJFWSA-N 1 0 286.416 0.964 50 0 CCAARO COCC[N@@H+]1CCN(c2ncnc3c2cnn3C)C[C@H]1C ZINC000069951260 348868182 /nfs/dbraw/zinc/86/81/82/348868182.db2.gz UUNLPMXCOYMQLA-LLVKDONJSA-N 1 0 290.371 0.520 50 0 CCAARO Cc1noc([C@H](C)Sc2nnnn2CC[NH+](C)C)n1 ZINC000071796291 348911820 /nfs/dbraw/zinc/91/18/20/348911820.db2.gz ZUOZJXZURGGGEP-ZETCQYMHSA-N 1 0 283.361 0.779 50 0 CCAARO C[C@@H](O)C[N@@H+]1CCN(c2ncnc3c2CCC3)C[C@@H]1C ZINC000071859502 348912033 /nfs/dbraw/zinc/91/20/33/348912033.db2.gz CSSKSQMQYDESAU-NWDGAFQWSA-N 1 0 276.384 0.857 50 0 CCAARO O=C(NC[C@@H]1CCCO1)N[C@@H]1CC[N@H+](CC2CC2)C1 ZINC000072273317 348918165 /nfs/dbraw/zinc/91/81/65/348918165.db2.gz XBGBHORHVBWANZ-OLZOCXBDSA-N 1 0 267.373 0.949 50 0 CCAARO CC[C@@H]1CN([C@@H](C)C(=O)NC(C)C)CC[N@@H+]1C[C@@H](C)O ZINC000072267421 348918238 /nfs/dbraw/zinc/91/82/38/348918238.db2.gz VPLQGDSXPWEKRT-HZSPNIEDSA-N 1 0 285.432 0.677 50 0 CCAARO Cc1cnn([C@@H](C)[C@H](C)[NH2+]CC(=O)N2CCNC2=O)c1 ZINC000075606765 349041708 /nfs/dbraw/zinc/04/17/08/349041708.db2.gz OZLRWTBAVKKROI-QWRGUYRKSA-N 1 0 279.344 0.282 50 0 CCAARO C[C@H](O)C[NH+]1CCN(CCC(=O)NC2CCCC2)CC1 ZINC000075132827 349024008 /nfs/dbraw/zinc/02/40/08/349024008.db2.gz FWEKNSBCPFBKHR-ZDUSSCGKSA-N 1 0 283.416 0.434 50 0 CCAARO Cc1cc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)ccc1F ZINC000076313405 349078708 /nfs/dbraw/zinc/07/87/08/349078708.db2.gz ZCFXHCVUDWACHS-SECBINFHSA-N 1 0 258.318 0.856 50 0 CCAARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)[C@@H](C)COC)C1 ZINC000076058596 349066278 /nfs/dbraw/zinc/06/62/78/349066278.db2.gz AHFCFONYKFUBAL-GARJFASQSA-N 1 0 264.391 0.281 50 0 CCAARO CC[N@@H+]1C[C@H](C)[C@H](NS(=O)(=O)N2CCCC2)C1 ZINC000076058419 349066454 /nfs/dbraw/zinc/06/64/54/349066454.db2.gz KOTXHQUPBUQKAQ-WDEREUQCSA-N 1 0 261.391 0.257 50 0 CCAARO Cc1cnc(C(=O)NCc2cc3n(n2)CCC[NH2+]C3)cn1 ZINC000082134275 349291203 /nfs/dbraw/zinc/29/12/03/349291203.db2.gz BLHQZBHFMRXWIG-UHFFFAOYSA-N 1 0 286.339 0.405 50 0 CCAARO Cn1ccnc1[C@H]1CCC[N@H+](Cc2cc(=O)[nH]c(=O)[nH]2)C1 ZINC000082137113 349291277 /nfs/dbraw/zinc/29/12/77/349291277.db2.gz BKZVPKYFFXZWGJ-JTQLQIEISA-N 1 0 289.339 0.176 50 0 CCAARO C[C@H]1CN(C)CC[N@@H+]1CC1CCN(S(C)(=O)=O)CC1 ZINC000085468263 349335042 /nfs/dbraw/zinc/33/50/42/349335042.db2.gz QARXDLUBWMDRRZ-LBPRGKRZSA-N 1 0 289.445 0.294 50 0 CCAARO COC(=O)CCCNC(=O)[C@@H]1CCC[N@@H+]1C1CCOCC1 ZINC000083884741 349312571 /nfs/dbraw/zinc/31/25/71/349312571.db2.gz CQNNIBUIANNFDD-ZDUSSCGKSA-N 1 0 298.383 0.699 50 0 CCAARO COCc1ccc(CNC(=O)C[N@@H+]2CC[C@H](CO)C2)cc1 ZINC000089420328 349386358 /nfs/dbraw/zinc/38/63/58/349386358.db2.gz BYYJDUPJQUIQQW-HNNXBMFYSA-N 1 0 292.379 0.763 50 0 CCAARO CC[C@@](C)(CC(=O)OC)[NH2+]Cc1nnc(C)n1C ZINC000089942044 349414922 /nfs/dbraw/zinc/41/49/22/349414922.db2.gz ONFZNQLSTRRNGB-LBPRGKRZSA-N 1 0 254.334 0.945 50 0 CCAARO CCCn1nnnc1CN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000089960687 349415856 /nfs/dbraw/zinc/41/58/56/349415856.db2.gz CSARHVRWLUIILQ-LLVKDONJSA-N 1 0 250.350 0.363 50 0 CCAARO Cc1cc(N[C@H](C(=O)N(C)C)C(C)C)nc(N)[nH+]1 ZINC000091563380 180192537 /nfs/dbraw/zinc/19/25/37/180192537.db2.gz HUJPAFCRVVPGEJ-JTQLQIEISA-N 1 0 251.334 0.892 50 0 CCAARO CCC[C@H]1C[N@H+](CC2CCC2)C[C@@H]1NC(=O)CNC(N)=O ZINC000091593313 180201281 /nfs/dbraw/zinc/20/12/81/180201281.db2.gz IMHRJIVVVZWCSF-STQMWFEESA-N 1 0 296.415 0.672 50 0 CCAARO Cc1c(C(=O)N2CC[C@@H]([NH3+])C2)cccc1N1CCNC1=O ZINC000132258240 350301679 /nfs/dbraw/zinc/30/16/79/350301679.db2.gz KXVHLVSNIJJSPY-LLVKDONJSA-N 1 0 288.351 0.698 50 0 CCAARO COCC[C@]1(C(=O)[O-])CCC[N@H+](CC(C)(C)[NH3+])C1 ZINC000092098072 180325082 /nfs/dbraw/zinc/32/50/82/180325082.db2.gz KFVDMGFAOFBLMU-CYBMUJFWSA-N 1 0 258.362 0.927 50 0 CCAARO [NH3+][C@H]1CN(S(=O)(=O)N2CCCC2)C[C@@H]1c1ccccc1 ZINC000092066150 180316581 /nfs/dbraw/zinc/31/65/81/180316581.db2.gz HATIVCBSIASAIJ-KGLIPLIRSA-N 1 0 295.408 0.754 50 0 CCAARO CN1CCO[C@@H](C(=O)N[C@@H](CO)Cc2ccccc2)C1 ZINC000108327315 186211760 /nfs/dbraw/zinc/21/17/60/186211760.db2.gz CGMZKRCFKOEXEF-ZIAGYGMSSA-N 1 0 278.352 0.037 50 0 CCAARO C[C@@H]1CN(C(=O)c2ccc(CNC(N)=O)cc2)C[C@@H](C)[NH2+]1 ZINC000153300244 350557061 /nfs/dbraw/zinc/55/70/61/350557061.db2.gz WKHNJVCWOGHBFU-GHMZBOCLSA-N 1 0 290.367 0.677 50 0 CCAARO C[C@@H]1CN(C(=O)CN2CCCCC2=O)C[C@H](C)[NH2+]1 ZINC000153931314 350567961 /nfs/dbraw/zinc/56/79/61/350567961.db2.gz MNNMJDMBLZEWAB-PHIMTYICSA-N 1 0 253.346 0.208 50 0 CCAARO CC(C)[C@H](NC(=O)C1CC[NH+](C2CC2)CC1)C(N)=O ZINC000170615779 350848458 /nfs/dbraw/zinc/84/84/58/350848458.db2.gz KZUUFASIZYWNPT-LBPRGKRZSA-N 1 0 267.373 0.487 50 0 CCAARO O=C(COC1CC[NH2+]CC1)N1CCO[C@H]2CCCC[C@@H]21 ZINC000111796393 186458242 /nfs/dbraw/zinc/45/82/42/186458242.db2.gz SGZTWRNAUWVAMP-KBPBESRZSA-N 1 0 282.384 0.925 50 0 CCAARO Cc1cc(S(=O)(=O)N2CC[C@@H]([NH3+])C2)c(F)cc1F ZINC000123583664 187099605 /nfs/dbraw/zinc/09/96/05/187099605.db2.gz ZLBFDXOUGTXDBH-MRVPVSSYSA-N 1 0 276.308 0.995 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)C[C@H](C)c1c(C)noc1C ZINC000195553969 351918249 /nfs/dbraw/zinc/91/82/49/351918249.db2.gz GDAKCPFNWVSDNX-UWJYBYFXSA-N 1 0 281.356 0.888 50 0 CCAARO CN(CCCOc1ccc(F)cc1)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000195543244 351918368 /nfs/dbraw/zinc/91/83/68/351918368.db2.gz YUYSCSKDBPTRIX-TZMCWYRMSA-N 1 0 296.342 0.776 50 0 CCAARO CN1CCN(Cc2cc(C[NH+](C)C)cs2)C[C@@H]1CO ZINC000215214565 351934924 /nfs/dbraw/zinc/93/49/24/351934924.db2.gz XYZCEBCKQHJCMX-CYBMUJFWSA-N 1 0 283.441 0.918 50 0 CCAARO CN(CCS(C)(=O)=O)C(=O)[C@@H]1CCCCCC[C@@H]1[NH3+] ZINC000225487426 352007017 /nfs/dbraw/zinc/00/70/17/352007017.db2.gz HNADMRSETSDLAB-NEPJUHHUSA-N 1 0 290.429 0.787 50 0 CCAARO CC(C)c1cc(C(=O)N[C@H]2[C@@H]3OCC[C@@H]3[C@@H]2[NH3+])no1 ZINC000219259959 351965493 /nfs/dbraw/zinc/96/54/93/351965493.db2.gz KQFSUJMRMIJQLQ-UYZPKGHCSA-N 1 0 265.313 0.642 50 0 CCAARO CCO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)Cc1cc(C)no1 ZINC000222885126 351984197 /nfs/dbraw/zinc/98/41/97/351984197.db2.gz QKVROEGHTZWXBC-RYUDHWBXSA-N 1 0 267.329 0.361 50 0 CCAARO CN(CC1(CO)CC1)c1cc(C2CC([NH3+])C2)nc(N)n1 ZINC000223147215 351985663 /nfs/dbraw/zinc/98/56/63/351985663.db2.gz MYDQZPREIOLCQF-UHFFFAOYSA-N 1 0 277.372 0.472 50 0 CCAARO Cn1ncnc1CCNc1cc(C2CC([NH3+])C2)ncn1 ZINC000223537289 351987700 /nfs/dbraw/zinc/98/77/00/351987700.db2.gz WKMYYOPGDIEJLH-UHFFFAOYSA-N 1 0 273.344 0.464 50 0 CCAARO C[C@H]1CN(S(=O)(=O)N2CCC(C[NH3+])CC2)[C@@H](C)CO1 ZINC000226729989 352033080 /nfs/dbraw/zinc/03/30/80/352033080.db2.gz DYCJMRRXUAMAMZ-QWRGUYRKSA-N 1 0 291.417 0.011 50 0 CCAARO Cn1cc(CCNC(=O)N[C@@H]2CC[N@@H+]3CCCC[C@@H]23)cn1 ZINC000229187894 352087969 /nfs/dbraw/zinc/08/79/69/352087969.db2.gz FUKIVJOHMLMBHJ-KGLIPLIRSA-N 1 0 291.399 0.889 50 0 CCAARO CCN(CC)S(=O)(=O)N[C@@H]1CC[N@@H+]2CCCC[C@@H]12 ZINC000229357132 352090849 /nfs/dbraw/zinc/09/08/49/352090849.db2.gz FLYRKAXMEUXKSY-NEPJUHHUSA-N 1 0 275.418 0.789 50 0 CCAARO CC[N@H+]1C[C@H](NS(=O)(=O)C[C@@H]2CCCO2)[C@@H](C)C1 ZINC000229829837 352096881 /nfs/dbraw/zinc/09/68/81/352096881.db2.gz IYGRRVGCYPPUMH-SRVKXCTJSA-N 1 0 276.402 0.425 50 0 CCAARO CCOCC[N@@H+]1C[C@@H](C)[C@@H](N2CCN(C(C)=O)CC2)C1 ZINC000229828511 352096932 /nfs/dbraw/zinc/09/69/32/352096932.db2.gz IRXACTSQYVDPOE-HIFRSBDPSA-N 1 0 283.416 0.507 50 0 CCAARO Fc1ccccc1-n1cc(CN2CC[NH2+]CC2)nn1 ZINC000232313875 352143530 /nfs/dbraw/zinc/14/35/30/352143530.db2.gz JFSTZHBSNGYAEJ-UHFFFAOYSA-N 1 0 261.304 0.812 50 0 CCAARO CC(C)([NH3+])CC(=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000236828812 352219030 /nfs/dbraw/zinc/21/90/30/352219030.db2.gz SGDSRNNFWWCNMX-LLVKDONJSA-N 1 0 265.361 0.644 50 0 CCAARO CCc1ccc(C(=O)N2CC[NH2+]CC2)cc1S(C)(=O)=O ZINC000237137626 352246671 /nfs/dbraw/zinc/24/66/71/352246671.db2.gz AJXKWSVBSZGMSN-UHFFFAOYSA-N 1 0 296.392 0.698 50 0 CCAARO CNC(=O)c1ccc(/C=C/C(=O)N2CC[C@H]([NH3+])C2)cc1 ZINC000237174411 352249293 /nfs/dbraw/zinc/24/92/93/352249293.db2.gz ZGZWIXWFQLSKCJ-LVDDQXARSA-N 1 0 273.336 0.619 50 0 CCAARO CC1(C)CN(c2cc([C@H]3C[C@H]([NH3+])C3)nc(N)n2)CCO1 ZINC000244898905 352315638 /nfs/dbraw/zinc/31/56/38/352315638.db2.gz ZDUIIWYAAQAMMU-MGCOHNPYSA-N 1 0 277.372 0.879 50 0 CCAARO Cn1nccc1C1CCN(C(=O)[C@H]2CCC[NH2+]2)CC1 ZINC000237678076 352279040 /nfs/dbraw/zinc/27/90/40/352279040.db2.gz SUHIKUCSFWOMNL-GFCCVEGCSA-N 1 0 262.357 0.878 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@H]3CCC[C@@H]3[NH3+])CC2)no1 ZINC000237729163 352280773 /nfs/dbraw/zinc/28/07/73/352280773.db2.gz CIHALRBHBGVISC-KBPBESRZSA-N 1 0 292.383 0.755 50 0 CCAARO Cc1ccc(Br)c(S(=O)(=O)NCC[NH3+])c1 ZINC000237782126 352283105 /nfs/dbraw/zinc/28/31/05/352283105.db2.gz YBCSEEAJSGOFKI-UHFFFAOYSA-N 1 0 293.186 0.995 50 0 CCAARO [NH3+][C@H]1CCC[C@H]1C(=O)N1CCN(Cc2ccon2)CC1 ZINC000237877858 352287150 /nfs/dbraw/zinc/28/71/50/352287150.db2.gz KXOGXUNENSWBBV-OLZOCXBDSA-N 1 0 278.356 0.446 50 0 CCAARO [NH3+]C[C@@H]1CCC[C@H]1NC(=O)c1ncncc1Cl ZINC000238044866 352296112 /nfs/dbraw/zinc/29/61/12/352296112.db2.gz LPCMVURUZNWRRP-IONNQARKSA-N 1 0 254.721 0.987 50 0 CCAARO C[NH+](C)[C@H]1CCN(CC(=O)NCCCc2ccccn2)C1 ZINC000244633329 352310703 /nfs/dbraw/zinc/31/07/03/352310703.db2.gz GBARBWKGBHQLOZ-HNNXBMFYSA-N 1 0 290.411 0.766 50 0 CCAARO [NH3+][C@@H](Cc1ccccc1)C(=O)NCc1cnc2cnccn12 ZINC000244678471 352311072 /nfs/dbraw/zinc/31/10/72/352311072.db2.gz IDSDCIJVCFVCQE-AWEZNQCLSA-N 1 0 295.346 0.916 50 0 CCAARO CCc1ncc(CN(C)C(C)(C)C(=O)NC)cn1 ZINC000244796009 352312779 /nfs/dbraw/zinc/31/27/79/352312779.db2.gz RREISHDEPIDSGE-UHFFFAOYSA-N 1 0 250.346 0.995 50 0 CCAARO C[NH2+][C@@H](C)C(=O)NCCCn1c(C)cccc1=O ZINC000244817142 352314645 /nfs/dbraw/zinc/31/46/45/352314645.db2.gz SUWBJJOYQFTRDH-NSHDSACASA-N 1 0 251.330 0.271 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2ccccc2-n2cnnn2)C1 ZINC000133317725 187677759 /nfs/dbraw/zinc/67/77/59/187677759.db2.gz SNMQOTDQPIDSFC-NSHDSACASA-N 1 0 286.339 0.486 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2cnn3ccc(C)nc23)C1 ZINC000133597648 187695752 /nfs/dbraw/zinc/69/57/52/187695752.db2.gz BBRPRBHPILVASF-NSHDSACASA-N 1 0 273.340 0.862 50 0 CCAARO CC[C@@H]1CN([C@H]2CCOC2=O)CC[N@@H+]1CCOC ZINC000247254499 352407146 /nfs/dbraw/zinc/40/71/46/352407146.db2.gz UHIUFGNBIZVZLH-NEPJUHHUSA-N 1 0 256.346 0.345 50 0 CCAARO NC(=O)c1ccnc(N2CC[N@@H+]3CCCC[C@H]3C2)c1 ZINC000252477147 352515365 /nfs/dbraw/zinc/51/53/65/352515365.db2.gz IYUITZAWZWAPED-LBPRGKRZSA-N 1 0 260.341 0.855 50 0 CCAARO CNC(=O)[C@@H]1C[N@H+](Cc2ccoc2)C[C@H]1COC ZINC000257192689 352550893 /nfs/dbraw/zinc/55/08/93/352550893.db2.gz VIIREXHPTQILED-NWDGAFQWSA-N 1 0 252.314 0.720 50 0 CCAARO COC[C@@H]1C[N@H+](Cc2cc(C)nn2C)C[C@H]1C(=O)N(C)C ZINC000257193306 352550954 /nfs/dbraw/zinc/55/09/54/352550954.db2.gz RNAQFWODXVWCTK-GXTWGEPZSA-N 1 0 294.399 0.511 50 0 CCAARO CCc1cc(CN2CCN([C@H]3CC[NH2+]C3)CC2)on1 ZINC000252508693 352518735 /nfs/dbraw/zinc/51/87/35/352518735.db2.gz XQZDBQOTMHFFPJ-ZDUSSCGKSA-N 1 0 264.373 0.717 50 0 CCAARO O=C(NC1CCN(c2ccccc2)CC1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000262464364 352586492 /nfs/dbraw/zinc/58/64/92/352586492.db2.gz WDZKSLFFBSWMCO-CABCVRRESA-N 1 0 289.379 0.494 50 0 CCAARO CCS(=O)(=O)c1ccccc1C(=O)N1CC[NH2+][C@H](C)C1 ZINC000155168556 188187521 /nfs/dbraw/zinc/18/75/21/188187521.db2.gz YFGHKJYBMPDYJL-LLVKDONJSA-N 1 0 296.392 0.914 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@@H](NC(=O)[C@H]([NH3+])c2ccccc2)CC1=O ZINC000299741961 354043694 /nfs/dbraw/zinc/04/36/94/354043694.db2.gz AMRICLINZFDWLY-GVUJHPQVSA-N 1 0 287.363 0.812 50 0 CCAARO O=C(NCCc1c(F)cccc1F)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299749602 354045809 /nfs/dbraw/zinc/04/58/09/354045809.db2.gz KYVAGKRTVPLVOB-UFBFGSQYSA-N 1 0 270.279 0.346 50 0 CCAARO CO[C@]12CC[N@H+](CCCn3cnnn3)[C@H]1C[C@@H](O)CC2 ZINC000299760590 354048762 /nfs/dbraw/zinc/04/87/62/354048762.db2.gz VDYUIAPRVMKOJR-RWMBFGLXSA-N 1 0 281.360 0.068 50 0 CCAARO CN(CCc1noc(C2CC2)n1)C(=O)[C@H]1C=CC[NH2+]1 ZINC000299769799 354049611 /nfs/dbraw/zinc/04/96/11/354049611.db2.gz VDGHOZZQXQTZJM-SNVBAGLBSA-N 1 0 262.313 0.476 50 0 CCAARO Cc1nc2ccccn2c1CN(C)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299778177 354050487 /nfs/dbraw/zinc/05/04/87/354050487.db2.gz FZCLLTYAWUEHQM-NEPJUHHUSA-N 1 0 288.351 0.324 50 0 CCAARO Cc1ccc(CC2(NC(=O)[C@@H]([NH3+])[C@@H](C)O)CC2)cc1 ZINC000299782625 354051122 /nfs/dbraw/zinc/05/11/22/354051122.db2.gz VHFBQBAEVYQDAV-YPMHNXCESA-N 1 0 262.353 0.894 50 0 CCAARO O[C@@]12CCOC[C@@H]1C[N@H+](Cc1ncc[nH]1)[C@H]1CCOC[C@H]12 ZINC000299791447 354052909 /nfs/dbraw/zinc/05/29/09/354052909.db2.gz CUAVENWNCCMYSK-XFMPKHEZSA-N 1 0 293.367 0.398 50 0 CCAARO COCC[N@@H+]1CCC[C@@H](CNC(=O)c2csc(N)n2)C1 ZINC000299801198 354054177 /nfs/dbraw/zinc/05/41/77/354054177.db2.gz WBLCTWRFRLRLIM-JTQLQIEISA-N 1 0 298.412 0.814 50 0 CCAARO O=C(C1C[NH+](C2CCCCC2)C1)N1CC[C@@H](O)[C@H](CO)C1 ZINC000334056368 354845621 /nfs/dbraw/zinc/84/56/21/354845621.db2.gz VPNIEGZDTXOFFY-DZGCQCFKSA-N 1 0 296.411 0.453 50 0 CCAARO O=S1(=O)CCC(O)(C[NH2+]C[C@H]2CC=CCC2)CC1 ZINC000328857092 202085586 /nfs/dbraw/zinc/08/55/86/202085586.db2.gz DDFHSIVXVDSABT-LBPRGKRZSA-N 1 0 273.398 0.872 50 0 CCAARO Cc1noc([C@@H](C)NC(=O)N(C)CC[NH+](C)C)n1 ZINC000356114562 356705414 /nfs/dbraw/zinc/70/54/14/356705414.db2.gz SGRCCEIYIZXLJG-MRVPVSSYSA-N 1 0 255.322 0.642 50 0 CCAARO C[C@@H](CS(C)(=O)=O)[NH2+]CCCn1cc(Cl)cn1 ZINC000383331093 357716350 /nfs/dbraw/zinc/71/63/50/357716350.db2.gz VMGNVSIGKFPZAP-VIFPVBQESA-N 1 0 279.793 0.949 50 0 CCAARO C[NH+](C)C[C@@H](O)CNc1cncc(C(=O)N2CCCC2)n1 ZINC000584887915 359228203 /nfs/dbraw/zinc/22/82/03/359228203.db2.gz GLHIJSPYHCGWIP-NSHDSACASA-N 1 0 293.371 0.047 50 0 CCAARO CCS(=O)(=O)NC[C@H](C)[NH2+]Cc1cc(C2CC2)n[nH]1 ZINC000584891735 359231930 /nfs/dbraw/zinc/23/19/30/359231930.db2.gz NEKAVKRJOCMGJN-VIFPVBQESA-N 1 0 286.401 0.705 50 0 CCAARO COC(C)(C)C(=O)N1CCN([C@@H]2C[NH+]3CCC2CC3)CC1 ZINC000584892534 359232764 /nfs/dbraw/zinc/23/27/64/359232764.db2.gz ODBMELWBAMLRII-CQSZACIVSA-N 1 0 295.427 0.650 50 0 CCAARO COc1nc(N2CCO[C@H](CC[NH3+])C2)ncc1F ZINC000584895175 359236072 /nfs/dbraw/zinc/23/60/72/359236072.db2.gz AVVBTDZENFFVBN-MRVPVSSYSA-N 1 0 256.281 0.178 50 0 CCAARO Cc1n[nH]nc1C(=O)N(C)CC[NH+]1CCCCC1 ZINC000584884564 359224139 /nfs/dbraw/zinc/22/41/39/359224139.db2.gz GFOWYBWSDMSBIS-UHFFFAOYSA-N 1 0 251.334 0.671 50 0 CCAARO C[NH2+]C1CCN(S(=O)(=O)C[C@H]2CCCCO2)CC1 ZINC000178951212 189156763 /nfs/dbraw/zinc/15/67/63/189156763.db2.gz YPKFYYCFZCPMDX-GFCCVEGCSA-N 1 0 276.402 0.569 50 0 CCAARO CC(C)(C)c1noc(CNC(=O)C[C@@H]2CC[NH2+]C2)n1 ZINC000299794967 200876574 /nfs/dbraw/zinc/87/65/74/200876574.db2.gz KBYZNZGYZNMVTH-VIFPVBQESA-N 1 0 266.345 0.983 50 0 CCAARO CC(C)[N@@H+]1CC[C@H](CNC(=O)CCS(C)(=O)=O)C1 ZINC000623485643 367572714 /nfs/dbraw/zinc/57/27/14/367572714.db2.gz QWXJBVJVGZWAOH-LLVKDONJSA-N 1 0 276.402 0.268 50 0 CCAARO Cc1cc(CN2CCN(C(=O)[C@@H]3CCC[C@H]3[NH3+])CC2)no1 ZINC000237728363 189888383 /nfs/dbraw/zinc/88/83/83/189888383.db2.gz CIHALRBHBGVISC-ZIAGYGMSSA-N 1 0 292.383 0.755 50 0 CCAARO C[C@@H](Cn1cncn1)C(=O)NCC1([NH+](C)C)CCOCC1 ZINC000252486822 189976623 /nfs/dbraw/zinc/97/66/23/189976623.db2.gz HPADSPRKLQWNJI-LBPRGKRZSA-N 1 0 295.387 0.141 50 0 CCAARO Cc1noc(CN2CCN(C(=O)[C@H]3CC[C@@H]([NH3+])C3)CC2)n1 ZINC000237689614 256850299 /nfs/dbraw/zinc/85/02/99/256850299.db2.gz NRSYMXGGPDSQGD-NWDGAFQWSA-N 1 0 293.371 0.150 50 0 CCAARO C[C@@H](Cn1cccn1)NC(=O)C1(C)CC[NH2+]CC1 ZINC000019143569 388791894 /nfs/dbraw/zinc/79/18/94/388791894.db2.gz CIGUMZVOUQTDFG-NSHDSACASA-N 1 0 250.346 0.778 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2Cc3ccccc3C[NH2+]2)CCO1 ZINC000019489070 388793144 /nfs/dbraw/zinc/79/31/44/388793144.db2.gz OWSVJMZTWRAOHL-RISCZKNCSA-N 1 0 260.337 0.948 50 0 CCAARO COc1ccc(CN2CC[NH+](CCC(N)=O)CC2)cc1 ZINC000022925895 388798689 /nfs/dbraw/zinc/79/86/89/388798689.db2.gz UHMPNDKQKUTRLL-UHFFFAOYSA-N 1 0 277.368 0.688 50 0 CCAARO O=C1C[C@H]([C@H]2CCCC=C2[NH+]2CCOCC2)C(=O)N1 ZINC000005015727 388761587 /nfs/dbraw/zinc/76/15/87/388761587.db2.gz IELXDOREBXQRSK-GHMZBOCLSA-N 1 0 264.325 0.665 50 0 CCAARO [NH3+]CCS(=O)(=O)N1CCN(Cc2ccccc2)CC1 ZINC000011755715 388773607 /nfs/dbraw/zinc/77/36/07/388773607.db2.gz XXIWWIAYQHHCJY-UHFFFAOYSA-N 1 0 283.397 0.093 50 0 CCAARO Cc1ccc(S(=O)(=O)N2CCO[C@@H](C[NH3+])C2)cc1C ZINC000011887514 388776159 /nfs/dbraw/zinc/77/61/59/388776159.db2.gz NEPVDBGHDQTHGK-LBPRGKRZSA-N 1 0 284.381 0.652 50 0 CCAARO O=C1N(CC2CC2)CCC[C@@]1(O)C[NH+]1CCSCC1 ZINC000012387371 388782410 /nfs/dbraw/zinc/78/24/10/388782410.db2.gz SIDFAXCBHYSCGM-CQSZACIVSA-N 1 0 284.425 0.799 50 0 CCAARO COc1cc2c(cc1OC)[C@H](C(CO)CO)[NH2+]CC2 ZINC000032099026 388832223 /nfs/dbraw/zinc/83/22/23/388832223.db2.gz JAMRPMDONPSTSF-AWEZNQCLSA-N 1 0 267.325 0.491 50 0 CCAARO Cc1nn(C)c(C)c1CN(C)C[C@]1(O)CCC[N@H+](C)C1 ZINC000041123513 388861807 /nfs/dbraw/zinc/86/18/07/388861807.db2.gz ZGUJQPMPGGYHJG-HNNXBMFYSA-N 1 0 280.416 0.925 50 0 CCAARO CC(C)[NH+]1CCC(NC(=O)CN2CSCC2=O)CC1 ZINC000047837873 388883387 /nfs/dbraw/zinc/88/33/87/388883387.db2.gz KQINOCGYHLUDEK-UHFFFAOYSA-N 1 0 285.413 0.508 50 0 CCAARO CS(=O)(=O)N[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000048903326 388908911 /nfs/dbraw/zinc/90/89/11/388908911.db2.gz WAIXCICOFIUZEP-LBPRGKRZSA-N 1 0 254.355 0.810 50 0 CCAARO CC(C)(C)OC(=O)N1CC[C@@H](N2CC[NH2+]CC2)C1 ZINC000065336808 388942637 /nfs/dbraw/zinc/94/26/37/388942637.db2.gz HCNFKJFDUHUDTA-LLVKDONJSA-N 1 0 255.362 0.901 50 0 CCAARO CCCCNC(=O)N(C)CC1CC[NH+](CC(=O)NC)CC1 ZINC000096416059 389060460 /nfs/dbraw/zinc/06/04/60/389060460.db2.gz SXOFTUHMBXRSTR-UHFFFAOYSA-N 1 0 298.431 0.886 50 0 CCAARO Cc1cnc(CNc2cc(C3CC([NH3+])C3)nc(N)n2)cn1 ZINC000223098810 389143236 /nfs/dbraw/zinc/14/32/36/389143236.db2.gz CWSUYTLURBQCJM-UHFFFAOYSA-N 1 0 285.355 0.974 50 0 CCAARO Cc1nc(N(C)C)nc(N2CC[N@@H+](C[C@H](C)O)C[C@H]2C)n1 ZINC000225336107 389145265 /nfs/dbraw/zinc/14/52/65/389145265.db2.gz DEFBRTVCTYBULE-MNOVXSKESA-N 1 0 294.403 0.137 50 0 CCAARO Cn1nccc1C(=O)N1CCC[C@H](C[NH+]2CCOCC2)C1 ZINC000112197877 389119074 /nfs/dbraw/zinc/11/90/74/389119074.db2.gz AKZWZUGVEXTBIT-CYBMUJFWSA-N 1 0 292.383 0.605 50 0 CCAARO COC(=O)[C@]1(C)CC[N@H+](C[C@H](O)C(F)(F)F)C1 ZINC000121485195 389149293 /nfs/dbraw/zinc/14/92/93/389149293.db2.gz LCVIBLULVYCUII-IONNQARKSA-N 1 0 255.236 0.795 50 0 CCAARO Cc1nccn1CC1(CNC(=O)[C@@H]2C[NH2+]CCO2)CC1 ZINC000215211335 389132440 /nfs/dbraw/zinc/13/24/40/389132440.db2.gz PZBYLMMOOGSUDZ-LBPRGKRZSA-N 1 0 278.356 0.076 50 0 CCAARO C[C@@H]1CN(C)c2ccccc2CN1C(=O)[C@@H]1C[NH2+]CCO1 ZINC000237499303 389190254 /nfs/dbraw/zinc/19/02/54/389190254.db2.gz KIOZMKYCMNLWEG-DOMZBBRYSA-N 1 0 289.379 0.842 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)NCC(C)(C)[NH3+] ZINC000129640653 389190896 /nfs/dbraw/zinc/19/08/96/389190896.db2.gz RNEGZVWNYQYTSM-UHFFFAOYSA-N 1 0 260.363 0.053 50 0 CCAARO C[C@H]1CN(C(=O)CCc2nc3cccnc3[nH]2)CC[NH2+]1 ZINC000237733766 389193966 /nfs/dbraw/zinc/19/39/66/389193966.db2.gz FPLBSOZXIOBFCB-JTQLQIEISA-N 1 0 273.340 0.711 50 0 CCAARO COc1ccnc(CN2CC[C@@H](C[NH3+])C2)c1OC ZINC000232197892 389161648 /nfs/dbraw/zinc/16/16/48/389161648.db2.gz HIZQMAWRGGNDLV-JTQLQIEISA-N 1 0 251.330 0.879 50 0 CCAARO CC(C)CC[C@H](O)C[N@@H+]1CCCN(C(N)=O)CC1 ZINC000253429826 389268029 /nfs/dbraw/zinc/26/80/29/389268029.db2.gz ILDANCKQFWXWPE-LBPRGKRZSA-N 1 0 257.378 0.870 50 0 CCAARO CC(C)COCC[N@@H+]1CC[C@H]2OCC(=O)N[C@H]2C1 ZINC000253398455 389268065 /nfs/dbraw/zinc/26/80/65/389268065.db2.gz QUQJPSSGSHAIFK-NWDGAFQWSA-N 1 0 256.346 0.248 50 0 CCAARO CC(=O)N1CCC[C@@H]1C(=O)N1C[C@H](C)[NH2+][C@@H](C)C1 ZINC000246665395 389230763 /nfs/dbraw/zinc/23/07/63/389230763.db2.gz DUELELRPMFBHOT-JBLDHEPKSA-N 1 0 253.346 0.206 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]([NH3+])C2CCOCC2)CC(C)(C)O1 ZINC000261603811 389273178 /nfs/dbraw/zinc/27/31/78/389273178.db2.gz AHHJXCPSXFXMDD-PWSUYJOCSA-N 1 0 270.373 0.766 50 0 CCAARO CCO[C@@H]1C[C@H](O)C12CCN(C(=O)[C@@H]1CCC[NH2+]C1)CC2 ZINC000161891728 389410692 /nfs/dbraw/zinc/41/06/92/389410692.db2.gz GJPVDTJKWPXDNM-HZSPNIEDSA-N 1 0 296.411 0.765 50 0 CCAARO COC1(C(=O)N2C[C@@H](C)O[C@H](C)C2)CC[NH2+]CC1 ZINC000163359326 389427687 /nfs/dbraw/zinc/42/76/87/389427687.db2.gz GTDSVNYOFRPAOU-GHMZBOCLSA-N 1 0 256.346 0.391 50 0 CCAARO CCc1nnc(CSc2nnc(C[NH2+]C)n2C)[nH]1 ZINC000426412743 389665128 /nfs/dbraw/zinc/66/51/28/389665128.db2.gz QCISPQGWICBTCH-UHFFFAOYSA-N 1 0 267.362 0.507 50 0 CCAARO Cc1c[nH+]ccc1NCCNC(=O)[C@]1(C)CCCO1 ZINC000426424253 389666357 /nfs/dbraw/zinc/66/63/57/389666357.db2.gz MCLZHSCSUWYXLJ-AWEZNQCLSA-N 1 0 263.341 0.909 50 0 CCAARO Cn1cncc1C(=O)NC1CC[NH+](C2CCOCC2)CC1 ZINC000426438664 389667448 /nfs/dbraw/zinc/66/74/48/389667448.db2.gz LXGRXIVFHJZYCS-UHFFFAOYSA-N 1 0 292.383 0.793 50 0 CCAARO CC(C)n1nccc1S(=O)(=O)N1CCC[C@H]([NH3+])C1 ZINC000426504619 389670251 /nfs/dbraw/zinc/67/02/51/389670251.db2.gz QPTCNUNMDSKBHH-JTQLQIEISA-N 1 0 272.374 0.576 50 0 CCAARO CN(C)C(=O)CSc1nnc([C@@H]2CCC[NH2+]C2)n1C ZINC000426519182 389671044 /nfs/dbraw/zinc/67/10/44/389671044.db2.gz DZHQJIBVUJAOQO-SECBINFHSA-N 1 0 283.401 0.462 50 0 CCAARO COCc1nc(CSc2nnc(CC[NH3+])n2C)no1 ZINC000426618089 389673993 /nfs/dbraw/zinc/67/39/93/389673993.db2.gz HOSYTHSQECPOLR-UHFFFAOYSA-N 1 0 284.345 0.138 50 0 CCAARO CCN(CC[NH+](C)C)C(=O)N[C@@H](C)c1nnc(C)[nH]1 ZINC000426693799 389677126 /nfs/dbraw/zinc/67/71/26/389677126.db2.gz PPNDTDUBBJKBFI-VIFPVBQESA-N 1 0 268.365 0.767 50 0 CCAARO O[C@H](C[NH2+]CCn1cccn1)c1ccc2c(c1)OCCO2 ZINC000049076326 285354466 /nfs/dbraw/zinc/35/44/66/285354466.db2.gz NHCUWMOIKDPQDX-CYBMUJFWSA-N 1 0 289.335 0.978 50 0 CCAARO Cc1c[nH+]c(C2CC2)n1CCNS(=O)(=O)N(C)C ZINC000575555733 390842148 /nfs/dbraw/zinc/84/21/48/390842148.db2.gz BBIMCUGDVYRZOZ-UHFFFAOYSA-N 1 0 272.374 0.465 50 0 CCAARO COc1cccc(OC)c1CC(=O)N1CC[C@@H]([NH3+])C1 ZINC000132517941 533624611 /nfs/dbraw/zinc/62/46/11/533624611.db2.gz DZIHYBMTLPJGTF-SNVBAGLBSA-N 1 0 264.325 0.806 50 0 CCAARO Cc1ccccc1C[C@H](C)NC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000225406148 130811376 /nfs/dbraw/zinc/81/13/76/130811376.db2.gz MDDQXSPSXYZJQL-IACUBPJLSA-N 1 0 262.353 0.765 50 0 CCAARO C[C@@H]1C[C@@H](NC(=O)c2csc(CN)n2)C[N@@H+]1C1CC1 ZINC000237570584 131043007 /nfs/dbraw/zinc/04/30/07/131043007.db2.gz KAAHBIRPANVUOL-RKDXNWHRSA-N 1 0 280.397 0.957 50 0 CCAARO Cc1ccnc2nc(C(=O)N3CC[NH2+][C@H](C)[C@@H]3C)nn21 ZINC000262809808 131263877 /nfs/dbraw/zinc/26/38/77/131263877.db2.gz QTQKAVCFPLLMPR-ZJUUUORDSA-N 1 0 274.328 0.255 50 0 CCAARO Cc1cc(CC(=O)N2CCC[C@@H]([C@@H](C)[NH3+])C2)[nH]n1 ZINC000269243365 132141200 /nfs/dbraw/zinc/14/12/00/132141200.db2.gz DEIFLYUUNKZWNV-GHMZBOCLSA-N 1 0 250.346 0.846 50 0 CCAARO Fc1cccc(-n2nnc3c2ncnc3N2CC[NH2+]CC2)c1 ZINC000011920062 134679952 /nfs/dbraw/zinc/67/99/52/134679952.db2.gz VECNEKOVJKORNN-UHFFFAOYSA-N 1 0 299.313 0.759 50 0 CCAARO [NH3+][C@@H]1CCN(c2cc(C(=O)N3CCCC3)ccn2)C[C@H]1O ZINC000082087610 135004701 /nfs/dbraw/zinc/00/47/01/135004701.db2.gz MVLRNRDSTJRDII-CHWSQXEVSA-N 1 0 290.367 0.216 50 0 CCAARO [NH3+][C@@H]1CCN(Cc2cccc(N3CCOCC3)c2)C[C@H]1O ZINC000082109467 135004843 /nfs/dbraw/zinc/00/48/43/135004843.db2.gz CADQQJRYXLQRLQ-HZPDHXFCSA-N 1 0 291.395 0.417 50 0 CCAARO COC(=O)CC[N@@H+]1CCN(c2nccc(C)n2)[C@@H](C)C1 ZINC000089265887 135058963 /nfs/dbraw/zinc/05/89/63/135058963.db2.gz KMVSZIYIWNRAQT-LBPRGKRZSA-N 1 0 278.356 0.859 50 0 CCAARO [NH3+]C[C@@H]1CN(S(=O)(=O)CC2CCCC2)CCO1 ZINC000262088461 143936800 /nfs/dbraw/zinc/93/68/00/143936800.db2.gz RJYOCUDLJHZHQT-LLVKDONJSA-N 1 0 262.375 0.166 50 0 CCAARO Cc1cc2c[nH]nc2c(C(=O)NC[C@H]2C[NH2+]C[C@H]2O)c1 ZINC000262117496 143938948 /nfs/dbraw/zinc/93/89/48/143938948.db2.gz FRCVUSRPPYGGRI-ZYHUDNBSSA-N 1 0 274.324 0.181 50 0 CCAARO CNC(=O)c1cccc(C[N@H+](C)C[C@@H](O)COC)c1 ZINC000096424664 397400219 /nfs/dbraw/zinc/40/02/19/397400219.db2.gz CPBNSTCRHOWYMB-CYBMUJFWSA-N 1 0 266.341 0.485 50 0 CCAARO COc1ccc(S(=O)(=O)N2C[C@H]3C[NH2+]C[C@H]3C2)c(C)c1 ZINC000195302533 286351232 /nfs/dbraw/zinc/35/12/32/286351232.db2.gz WELKTUSNTLVZEN-TXEJJXNPSA-N 1 0 296.392 0.844 50 0 CCAARO C[C@@H](O)C[N@H+](CCCNS(C)(=O)=O)C1CCCCC1 ZINC000069737162 287084054 /nfs/dbraw/zinc/08/40/54/287084054.db2.gz JAGXQADDPRXROL-GFCCVEGCSA-N 1 0 292.445 0.941 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)CCOC ZINC000246994587 287230495 /nfs/dbraw/zinc/23/04/95/287230495.db2.gz NLHXEPKGFHAECD-NEPJUHHUSA-N 1 0 276.402 0.521 50 0 CCAARO C[C@@H]1CN(C(=O)CSc2nc(N)cc(N)[nH+]2)C[C@@H](C)O1 ZINC000006533395 170211152 /nfs/dbraw/zinc/21/11/52/170211152.db2.gz QIWZUQCTQIHTLQ-HTQZYQBOSA-N 1 0 297.384 0.369 50 0 CCAARO CN(c1ccc(C(=O)NCC[NH+](C)C)cc1)S(C)(=O)=O ZINC000010111614 170397697 /nfs/dbraw/zinc/39/76/97/170397697.db2.gz UNZVLNBXOXQRAA-UHFFFAOYSA-N 1 0 299.396 0.374 50 0 CCAARO C[N@H+](CCCOc1ccc2c(c1)OCO2)CC(N)=O ZINC000049322874 411673476 /nfs/dbraw/zinc/67/34/76/411673476.db2.gz MICDCCJMEXTQQS-UHFFFAOYSA-N 1 0 266.297 0.601 50 0 CCAARO Cc1cc(C)n(C[C@@H](C)[NH2+]CCc2nc(N)n[nH]2)n1 ZINC000534585949 411829635 /nfs/dbraw/zinc/82/96/35/411829635.db2.gz YHIRDMMCRFTGEE-SECBINFHSA-N 1 0 263.349 0.421 50 0 CCAARO CCNc1ccnc(NCC[NH+]2CCC(CO)CC2)n1 ZINC000584897863 411834702 /nfs/dbraw/zinc/83/47/02/411834702.db2.gz GCWMWBXWQDWDCG-UHFFFAOYSA-N 1 0 279.388 1.025 50 0 CCAARO CN(C[C@]1(C)CC[N@H+](C)C1)C(=O)c1cnc(N)s1 ZINC000584903119 411834764 /nfs/dbraw/zinc/83/47/64/411834764.db2.gz ZUKSUMBEJMFFGF-GFCCVEGCSA-N 1 0 268.386 1.139 50 0 CCAARO COc1ccc(N2C[C@H](C[NH3+])OC2=O)cc1OC ZINC000019669155 170834835 /nfs/dbraw/zinc/83/48/35/170834835.db2.gz INBYGFFDFKOKES-VIFPVBQESA-N 1 0 252.270 0.988 50 0 CCAARO COc1ccc(S(=O)(=O)NCCC[NH3+])cc1Cl ZINC000020224160 171086762 /nfs/dbraw/zinc/08/67/62/171086762.db2.gz NFHOKEYPLGXKKJ-UHFFFAOYSA-N 1 0 278.761 0.976 50 0 CCAARO COc1ccc(CCNC(=O)[C@H]2C[C@@H](O)C[NH2+]2)cc1OC ZINC000020433911 171199144 /nfs/dbraw/zinc/19/91/44/171199144.db2.gz MPWAULFJVFYTEV-VXGBXAGGSA-N 1 0 294.351 0.085 50 0 CCAARO O=C(NCCc1ccccc1F)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000020434142 171200127 /nfs/dbraw/zinc/20/01/27/171200127.db2.gz YBIXXGXEYCEQBZ-JQWIXIFHSA-N 1 0 252.289 0.207 50 0 CCAARO [NH3+]CCNC(=O)[C@H]1CC(=O)N(c2ccc(Cl)cc2)C1 ZINC000020715275 171269826 /nfs/dbraw/zinc/26/98/26/171269826.db2.gz ONPPOQFTERCTDX-VIFPVBQESA-N 1 0 281.743 0.768 50 0 CCAARO O=C([C@H]1CC(=O)N(c2ccc(F)cc2)C1)N1CC[NH2+]CC1 ZINC000020746055 171271636 /nfs/dbraw/zinc/27/16/36/171271636.db2.gz RDDZPOGQAYQCHB-NSHDSACASA-N 1 0 291.326 0.610 50 0 CCAARO C[NH+](C)CCNS(=O)(=O)c1ccc(Cl)c(N)c1 ZINC000021813090 171330493 /nfs/dbraw/zinc/33/04/93/171330493.db2.gz SVLHMPVFGBITJH-UHFFFAOYSA-N 1 0 277.777 0.762 50 0 CCAARO C[C@H](NC(=O)NCC[NH+]1CCCC1)c1nncn1C ZINC000043792271 175105762 /nfs/dbraw/zinc/10/57/62/175105762.db2.gz VJIDZPYZQQNFCH-JTQLQIEISA-N 1 0 266.349 0.271 50 0 CCAARO Cc1noc(C)c1CN(C)C(=O)[C@H]1C[NH2+]CCO1 ZINC000043798970 175106208 /nfs/dbraw/zinc/10/62/08/175106208.db2.gz WKGCRTWVFVOOIV-LLVKDONJSA-N 1 0 253.302 0.238 50 0 CCAARO COc1ccc(S(=O)(=O)N2CC[C@H]([NH3+])C2)cc1 ZINC000045796046 175384136 /nfs/dbraw/zinc/38/41/36/175384136.db2.gz ZTJWQXCAWXBCRJ-VIFPVBQESA-N 1 0 256.327 0.417 50 0 CCAARO CC[NH+](CC)CCn1cc(NC(=O)COCCOC)cn1 ZINC000066959899 175767347 /nfs/dbraw/zinc/76/73/47/175767347.db2.gz FALQRNAURKMMCJ-UHFFFAOYSA-N 1 0 298.387 0.826 50 0 CCAARO CCc1cc(C(=O)N2C[C@H]([NH3+])C[C@H]2C(=O)NC)cs1 ZINC000067817308 175794169 /nfs/dbraw/zinc/79/41/69/175794169.db2.gz QSVAFPYCTNQKPC-KOLCDFICSA-N 1 0 281.381 0.598 50 0 CCAARO OC1(C[N@@H+]2CCO[C@@H](Cn3cncn3)C2)CCCCC1 ZINC000069951164 175863708 /nfs/dbraw/zinc/86/37/08/175863708.db2.gz CXLXDGQPKDNLEU-CYBMUJFWSA-N 1 0 280.372 0.674 50 0 CCAARO C[N@@H+]1CC[C@H](C(=O)N2CCC(Nc3cccnn3)CC2)C1 ZINC000071871684 176283614 /nfs/dbraw/zinc/28/36/14/176283614.db2.gz NYAHGRUJPQOFOO-LBPRGKRZSA-N 1 0 289.383 0.831 50 0 CCAARO CN1CCO[C@@H](C[NH2+]C[C@H](O)COc2ccc(F)cc2)C1 ZINC000071877193 176286670 /nfs/dbraw/zinc/28/66/70/176286670.db2.gz UZEUBKOZWDBLBJ-ZFWWWQNUSA-N 1 0 298.358 0.486 50 0 CCAARO COc1cc(N2CCOC[C@H](C[NH+](C)C)C2)ncn1 ZINC000072141752 176323691 /nfs/dbraw/zinc/32/36/91/176323691.db2.gz TUMSCHFQELPBFX-LLVKDONJSA-N 1 0 266.345 0.500 50 0 CCAARO Cc1nonc1C(=O)N1CCC([NH+]2CCC(O)CC2)CC1 ZINC000072143345 176323896 /nfs/dbraw/zinc/32/38/96/176323896.db2.gz AFOPMMIGZJMBDX-UHFFFAOYSA-N 1 0 294.355 0.439 50 0 CCAARO O=C(C[C@@H]1COCC[NH2+]1)NCc1cn2ccccc2n1 ZINC000072157607 176329344 /nfs/dbraw/zinc/32/93/44/176329344.db2.gz MDWFANDIKSJJFS-LLVKDONJSA-N 1 0 274.324 0.329 50 0 CCAARO CC(C)c1cc(C(=O)NC[C@@]2(O)CCC[NH2+]CC2)n(C)n1 ZINC000072163958 176330491 /nfs/dbraw/zinc/33/04/91/176330491.db2.gz KKFFHIHIMSWWLW-OAHLLOKOSA-N 1 0 294.399 0.778 50 0 CCAARO C[NH+](C)C[C@]1(O)CCN(C(=O)CCc2csc(N)n2)C1 ZINC000072165382 176331219 /nfs/dbraw/zinc/33/12/19/176331219.db2.gz NJBRIUXVVGIQMN-CYBMUJFWSA-N 1 0 298.412 0.183 50 0 CCAARO Cc1n[nH]c(C)c1NC(=O)C[NH2+][C@@H](C)Cn1cccn1 ZINC000072267744 176352439 /nfs/dbraw/zinc/35/24/39/176352439.db2.gz QOFIUSLBPBITES-VIFPVBQESA-N 1 0 276.344 0.840 50 0 CCAARO O=C1NC2(CC[NH2+]CC2)C(=O)N1Cc1cscn1 ZINC000077337401 177253736 /nfs/dbraw/zinc/25/37/36/177253736.db2.gz SWYZFIGJIVAPPJ-UHFFFAOYSA-N 1 0 266.326 0.317 50 0 CCAARO O[C@]1(CNCc2cnn(Cc3ccccc3)c2)CC[NH2+]C1 ZINC000077376592 177260333 /nfs/dbraw/zinc/26/03/33/177260333.db2.gz SUBWHNWCHPBURO-MRXNPFEDSA-N 1 0 286.379 0.745 50 0 CCAARO CC(=O)N1CCC[C@H]1[C@H]1CCC[N@@H+]1CC(=O)N1CCC1 ZINC000069901997 544448325 /nfs/dbraw/zinc/44/83/25/544448325.db2.gz PATLQTQVRQIEFX-KGLIPLIRSA-N 1 0 279.384 0.694 50 0 CCAARO CC(=O)N1CCC[C@H]1[C@@H]1CCC[N@@H+]1CC(=O)N1CCC1 ZINC000069901991 544448646 /nfs/dbraw/zinc/44/86/46/544448646.db2.gz PATLQTQVRQIEFX-KBPBESRZSA-N 1 0 279.384 0.694 50 0 CCAARO C[C@H](C(=O)N1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1)n1cccn1 ZINC000083927533 544489131 /nfs/dbraw/zinc/48/91/31/544489131.db2.gz SNPHYGLWPOVCPQ-MCIONIFRSA-N 1 0 292.383 0.502 50 0 CCAARO O=C(N[C@H]1CC[NH2+]C1)c1ccc2c(c1)NC(=O)CO2 ZINC000125984683 544592878 /nfs/dbraw/zinc/59/28/78/544592878.db2.gz VKLLYCLRXMGIHJ-VIFPVBQESA-N 1 0 261.281 0.109 50 0 CCAARO c1ncnc(N2CCCO[C@H](C[NH+]3CCCC3)C2)n1 ZINC000230544308 544856408 /nfs/dbraw/zinc/85/64/08/544856408.db2.gz SLUZTOCFKZOSTH-GFCCVEGCSA-N 1 0 263.345 0.563 50 0 CCAARO C[C@@H]1CCCC[N@@H+]1C1CN(C(=O)NCc2nc(N)n[nH]2)C1 ZINC000534672995 420411127 /nfs/dbraw/zinc/41/11/27/420411127.db2.gz BMGLSABSHYGZDS-SECBINFHSA-N 1 0 293.375 0.155 50 0 CCAARO COc1cc(C[NH2+]C2CC2)ccc1OCC(N)=O ZINC000004850706 260016499 /nfs/dbraw/zinc/01/64/99/260016499.db2.gz GJJWLICRCOTEKZ-UHFFFAOYSA-N 1 0 250.298 0.811 50 0 CCAARO CC(C)[C@]1(O)CN(C(=O)CN2CCC[N@H+](C)CC2)C[C@H]1C ZINC000091820239 276039716 /nfs/dbraw/zinc/03/97/16/276039716.db2.gz OERPBHFZEKPYIF-GDBMZVCRSA-N 1 0 297.443 0.489 50 0 CCAARO CNS(=O)(=O)C[C@@H]1CCC[N@@H+]1C[C@H]1CC[C@H](C)O1 ZINC000332662205 277035669 /nfs/dbraw/zinc/03/56/69/277035669.db2.gz GFCHTADLKJJXKI-SDDRHHMPSA-N 1 0 276.402 0.568 50 0 CCAARO C[C@@H]1CN(C(=O)[C@@H]2C[NH2+]CCO2)[C@@H](c2ccccc2)CO1 ZINC000237608357 287977158 /nfs/dbraw/zinc/97/71/58/287977158.db2.gz HPNMHUNNXMMLIU-YUELXQCFSA-N 1 0 290.363 0.963 50 0 CCAARO [NH3+][C@H]1CCCN(c2nc(=O)c3sccc3[nH]2)C1 ZINC000057346506 279687085 /nfs/dbraw/zinc/68/70/85/279687085.db2.gz IXINRPHYUKVKRY-ZETCQYMHSA-N 1 0 250.327 0.912 50 0 CCAARO O=S(=O)(NC[C@H]1CCC[NH2+]1)N1CCCCCC1 ZINC000053254625 280338087 /nfs/dbraw/zinc/33/80/87/280338087.db2.gz OQMWCNLEPOHLTE-LLVKDONJSA-N 1 0 261.391 0.449 50 0 CCAARO C[C@@H]1CN(S(=O)(=O)N2CCC[C@@H](C)[C@H]2C[NH3+])CCO1 ZINC000299739060 288232554 /nfs/dbraw/zinc/23/25/54/288232554.db2.gz JZDYPJYCONTCGN-IJLUTSLNSA-N 1 0 291.417 0.011 50 0 CCAARO Cn1cc(C(=O)N2CCCSC[C@H]2C[NH+](C)C)nn1 ZINC000090700167 289203496 /nfs/dbraw/zinc/20/34/96/289203496.db2.gz UZKSDWJSQXWADU-SNVBAGLBSA-N 1 0 283.401 0.324 50 0 CCAARO CN1CC[NH+](CC[C@H]2C[NH2+]CC[C@H]2CC(=O)[O-])CC1 ZINC000067870497 290044719 /nfs/dbraw/zinc/04/47/19/290044719.db2.gz UMTZNNLWCDSCKQ-STQMWFEESA-N 1 0 269.389 0.324 50 0 biogenic,in-vitro CCAARO C[C@@H]1CN(S(=O)(=O)N2CCC(C[NH3+])CC2)[C@@H](C)CO1 ZINC000226729981 297044966 /nfs/dbraw/zinc/04/49/66/297044966.db2.gz DYCJMRRXUAMAMZ-WDEREUQCSA-N 1 0 291.417 0.011 50 0 CCAARO [NH3+]C[C@H]1CCCCN1C(=O)c1ccc2c(c1)OCC(=O)N2 ZINC000237962519 295265556 /nfs/dbraw/zinc/26/55/56/295265556.db2.gz VPFWXIRBSOMWFY-LLVKDONJSA-N 1 0 289.335 0.971 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1cccc2c1O[C@@H](C)C(=O)N2 ZINC000124352311 297103565 /nfs/dbraw/zinc/10/35/65/297103565.db2.gz RGKQHNVKAGEVGA-ZJUUUORDSA-N 1 0 289.335 0.840 50 0 CCAARO C[C@@H]1[C@@H]([NH+](C)C)CCN1C(=O)[C@H]1CCCCC(=O)N1 ZINC000408522835 297714312 /nfs/dbraw/zinc/71/43/12/297714312.db2.gz MJYGNNWAHJWHTM-UTUOFQBUSA-N 1 0 267.373 0.596 50 0 CCAARO [NH3+]C1(C(=O)N2CC[C@](O)(C(F)(F)F)C2)CCCC1 ZINC000178154129 303354696 /nfs/dbraw/zinc/35/46/96/303354696.db2.gz USPDKPOTAVLCAZ-SNVBAGLBSA-N 1 0 266.263 0.784 50 0 CCAARO [NH3+]CC[C@@H]1CCCCN1C(=O)CN1CCCC1=O ZINC000070149163 303385280 /nfs/dbraw/zinc/38/52/80/303385280.db2.gz HBDYWAGWMQFETN-NSHDSACASA-N 1 0 253.346 0.339 50 0 CCAARO O=C(c1ccco1)N1CCN(C(=O)[C@@H]2C=CC[NH2+]2)CC1 ZINC000534585458 328314978 /nfs/dbraw/zinc/31/49/78/328314978.db2.gz TVDOXCNRZFPZES-NSHDSACASA-N 1 0 275.308 0.092 50 0 CCAARO CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)c1cccnc1SC ZINC000534589529 328317232 /nfs/dbraw/zinc/31/72/32/328317232.db2.gz NRUYTXCQXIDFTC-QWRGUYRKSA-N 1 0 281.381 0.862 50 0 CCAARO C[C@H](C[NH+]1CCCC1)C(=O)NCCc1ncc[nH]1 ZINC000534632928 328331947 /nfs/dbraw/zinc/33/19/47/328331947.db2.gz MKLRIWRSEWEPST-LLVKDONJSA-N 1 0 250.346 0.800 50 0 CCAARO CCc1ccc(S(=O)(=O)N[C@H]2C[NH2+]CC[C@H]2O)s1 ZINC000534638512 328334987 /nfs/dbraw/zinc/33/49/87/328334987.db2.gz LRGJLKUUAAPELZ-VHSXEESVSA-N 1 0 290.410 0.312 50 0 CCAARO CCOc1ccnc(NCC[NH+]2CCC(CO)CC2)n1 ZINC000534650441 328336873 /nfs/dbraw/zinc/33/68/73/328336873.db2.gz OLDYPDUOZTWTRH-UHFFFAOYSA-N 1 0 280.372 0.992 50 0 CCAARO Cc1nn[nH]c1C(=O)NCC1([NH+](C)C)CCCC1 ZINC000534665371 328344793 /nfs/dbraw/zinc/34/47/93/328344793.db2.gz NWIUHKAPCHLTJT-UHFFFAOYSA-N 1 0 251.334 0.717 50 0 CCAARO CCn1nc(C)cc1S(=O)(=O)N1CCC[C@@H](C[NH3+])C1 ZINC000534661983 328350001 /nfs/dbraw/zinc/35/00/01/328350001.db2.gz GNRJHPYGEOMWSI-NSHDSACASA-N 1 0 286.401 0.571 50 0 CCAARO Cc1ccc(S(=O)(=O)NC[C@@]2(O)CCC[NH2+]C2)s1 ZINC000534662655 328350258 /nfs/dbraw/zinc/35/02/58/328350258.db2.gz SXDAUUSRYHLYOJ-LLVKDONJSA-N 1 0 290.410 0.449 50 0 CCAARO COc1ccc(CCN2C[C@H](C[NH3+])OCC2=O)cc1 ZINC000011884522 328752737 /nfs/dbraw/zinc/75/27/37/328752737.db2.gz OXIHCHUWGYSWEC-ZDUSSCGKSA-N 1 0 264.325 0.424 50 0 CCAARO C[NH+](C)CC(=O)N[C@@H]1CC(=O)N(Cc2cccc(F)c2)C1 ZINC000012298386 524044631 /nfs/dbraw/zinc/04/46/31/524044631.db2.gz XODCTVNIGZMHGB-CYBMUJFWSA-N 1 0 293.342 0.604 50 0 CCAARO CN1CC(=O)N(CC[N@@H+]2CC[C@H](C(C)(C)C)[C@@H](O)C2)C1=O ZINC000585094378 545102663 /nfs/dbraw/zinc/10/26/63/545102663.db2.gz UEJFHHZDQYQAMX-RYUDHWBXSA-N 1 0 297.399 0.609 50 0 CCAARO Cc1c[nH+]ccc1NCCNS(=O)(=O)C(C)C ZINC000670436800 545234834 /nfs/dbraw/zinc/23/48/34/545234834.db2.gz QKFCDDUYOXZCTF-UHFFFAOYSA-N 1 0 257.359 0.552 50 0 CCAARO O=c1c(C[NH+]2C[C@@H](CO)[C@H](CO)C2)coc2ccccc21 ZINC000670437251 545234860 /nfs/dbraw/zinc/23/48/60/545234860.db2.gz HPDRHOVOPUMJLN-RYUDHWBXSA-N 1 0 289.331 0.826 50 0 CCAARO [NH3+]C[C@@H]1CCCN(C(=O)NCCc2noc(C3CC3)n2)C1 ZINC000670444400 545235306 /nfs/dbraw/zinc/23/53/06/545235306.db2.gz IYHZELHBCMLXAK-JTQLQIEISA-N 1 0 293.371 0.870 50 0 CCAARO O=C(NCC[N@H+]1CCCC[C@@H]1CO)c1ccc[nH]1 ZINC000670441165 545235437 /nfs/dbraw/zinc/23/54/37/545235437.db2.gz YYRFEBZUOFFZTP-LLVKDONJSA-N 1 0 251.330 0.591 50 0 CCAARO NC(=O)c1cccnc1NCCC[N@@H+]1CCC[C@@H](CO)C1 ZINC000670449775 545235838 /nfs/dbraw/zinc/23/58/38/545235838.db2.gz OBSWGONVQJFWAM-GFCCVEGCSA-N 1 0 292.383 0.687 50 0 CCAARO CC(C)c1nccn1CCCNC(=O)[C@@H]1CC[NH2+]1 ZINC000670448670 545235890 /nfs/dbraw/zinc/23/58/90/545235890.db2.gz WPPQAXJUAYEFQQ-NSHDSACASA-N 1 0 250.346 0.875 50 0 CCAARO CC(C)[N@@H+]1CCN(c2cncc(C(N)=O)n2)C[C@H]1C ZINC000670452519 545236052 /nfs/dbraw/zinc/23/60/52/545236052.db2.gz WLYQOECHOFGYKO-SNVBAGLBSA-N 1 0 263.345 0.494 50 0 CCAARO O=C(C1CC[NH+](CCc2ncc[nH]2)CC1)N1CCOCC1 ZINC000670457169 545236333 /nfs/dbraw/zinc/23/63/33/545236333.db2.gz RDIXJCNFXYHHOO-UHFFFAOYSA-N 1 0 292.383 0.523 50 0 CCAARO O=c1c2cccnc2ncn1[C@@H]1COC2(C1)CC[NH2+]CC2 ZINC000670455824 545236491 /nfs/dbraw/zinc/23/64/91/545236491.db2.gz PMMAQPRIWDOFEX-NSHDSACASA-N 1 0 286.335 0.875 50 0 CCAARO CC(=O)N1CC[N@H+](CC2(C)CCOCC2)C[C@@H](O)C1 ZINC000670462991 545236808 /nfs/dbraw/zinc/23/68/08/545236808.db2.gz VAEHHUGELBWSGZ-CYBMUJFWSA-N 1 0 270.373 0.328 50 0 CCAARO C[NH+]1CCC(O)(CNC(=O)[C@H]2[C@H]3[C@@H]2[C@@H]2CC[C@H]3C2)CC1 ZINC000670469067 545237093 /nfs/dbraw/zinc/23/70/93/545237093.db2.gz ACZZJRZDFANBGM-SIMOQEFBSA-N 1 0 278.396 0.851 50 0 CCAARO CNC(=O)C[C@@H]1CC[N@H+](CC(C)(C)CN2CCOCC2)C1 ZINC000670473796 545237649 /nfs/dbraw/zinc/23/76/49/545237649.db2.gz IZCLSXANVBPWAI-AWEZNQCLSA-N 1 0 297.443 0.803 50 0 CCAARO O[C@H](Cn1cccn1)C[N@@H+]1CCCC[C@H]1Cn1cncn1 ZINC000257365016 567927817 /nfs/dbraw/zinc/92/78/17/567927817.db2.gz GQVDGXQFSSEUNY-KBPBESRZSA-N 1 0 290.371 0.390 50 0 CCAARO CC(C)(C)OC(=O)N1CC(O)([C@H]([NH3+])c2cncnc2)C1 ZINC000958528953 613973607 /nfs/dbraw/zinc/97/36/07/613973607.db2.gz ZRJBKHJYZGXBGV-SNVBAGLBSA-N 1 0 280.328 0.458 50 0 CCAARO CC[C@H](C(=O)NC1(C(N)=O)CCCC1)[N@H+](C)CC ZINC000952974795 615605673 /nfs/dbraw/zinc/60/56/73/615605673.db2.gz JXFNACLEFHQLQH-SNVBAGLBSA-N 1 0 255.362 0.631 50 0 CCAARO COCC1(NC(=O)[C@H]2CCC[N@H+](CC(N)=O)C2)CCCC1 ZINC000952987977 616789087 /nfs/dbraw/zinc/78/90/87/616789087.db2.gz PEABYCKCIYJSHT-LBPRGKRZSA-N 1 0 297.399 0.259 50 0 CCAARO OCC[C@H]1CN(CCc2cn[nH]c2)CC[N@@H+]1CC1CC1 ZINC000299795255 625664543 /nfs/dbraw/zinc/66/45/43/625664543.db2.gz LTOMFKGJGYFARQ-HNNXBMFYSA-N 1 0 278.400 0.731 50 0 CCAARO Cn1cncc1[C@@H]([NH3+])C1(O)CN(C(=O)OC(C)(C)C)C1 ZINC000958527853 631404670 /nfs/dbraw/zinc/40/46/70/631404670.db2.gz GQHBUANZHRCXFL-SNVBAGLBSA-N 1 0 282.344 0.402 50 0 CCAARO COC[C@@H](O)C[NH+]1CCC(Nc2cccnn2)CC1 ZINC000171973268 637153650 /nfs/dbraw/zinc/15/36/50/637153650.db2.gz ZXJDRGALGMWSFQ-LBPRGKRZSA-N 1 0 266.345 0.360 50 0 CCAARO COc1ccccc1CC[NH2+]C[C@@]1(O)CCCN(C)C1=O ZINC000011818784 639452945 /nfs/dbraw/zinc/45/29/45/639452945.db2.gz RGCCDVYFNIBRJH-INIZCTEOSA-N 1 0 292.379 0.811 50 0 CCAARO O=C(CC1CCCC1)NCC1CC[NH+](C[C@@H](O)CO)CC1 ZINC000952963057 649613525 /nfs/dbraw/zinc/61/35/25/649613525.db2.gz HJBPGRPRZFLBSV-OAHLLOKOSA-N 1 0 298.427 0.748 50 0 CCAARO COc1ncc(C[NH2+]CCN2CCC[C@H](CO)C2)cn1 ZINC000952985364 649615086 /nfs/dbraw/zinc/61/50/86/649615086.db2.gz VKTRQJQICGEYQS-LBPRGKRZSA-N 1 0 280.372 0.279 50 0 CCAARO [NH3+][C@H](C1CCC1)C1(O)C[C@H]2CC[C@@H](C1)S2(=O)=O ZINC000958528180 649810457 /nfs/dbraw/zinc/81/04/57/649810457.db2.gz NRDGACGDRXKZBY-FBTJUVTCSA-N 1 0 259.371 0.585 50 0 CCAARO O=C(c1cnc(C2CC2)[nH]c1=O)N1CC[C@H]2C[NH2+]C[C@H]21 ZINC000082162122 815289447 /nfs/dbraw/zinc/28/94/47/815289447.db2.gz BEOWOEZLJHZABU-GXSJLCMTSA-N 1 0 274.324 0.081 50 0 CCAARO C[C@H](CCC(=O)NCCc1cn[nH]n1)[NH+]1CCCC1 ZINC000426431062 812800141 /nfs/dbraw/zinc/80/01/41/812800141.db2.gz KYCHLFDJJHJVOQ-LLVKDONJSA-N 1 0 265.361 0.728 50 0 CCAARO CC[C@@H](Sc1nnc(C[NH2+]C)n1C)C(=O)OC ZINC000426434834 812802890 /nfs/dbraw/zinc/80/28/90/812802890.db2.gz KOHYEMPQDHLZNR-SSDOTTSWSA-N 1 0 258.347 0.578 50 0 CCAARO O=c1c2ncccc2ncn1C[C@@H]1CCC[N@@H+](CCO)C1 ZINC000032540703 816879423 /nfs/dbraw/zinc/87/94/23/816879423.db2.gz JLPLDGDCPPLTRQ-GFCCVEGCSA-N 1 0 288.351 0.496 50 0 CCAARO Cc1nccn1CC[C@@H](C)[NH2+]CCc1ncnn1C ZINC000821182068 821456424 /nfs/dbraw/zinc/45/64/24/821456424.db2.gz RMJIREHGESKGCB-LLVKDONJSA-N 1 0 262.361 0.931 50 0 CCAARO CN(C)C1=NC2(CC[NH+]([C@H]3CCCOC3)CC2)C(=O)N1 ZINC000823652370 821525884 /nfs/dbraw/zinc/52/58/84/821525884.db2.gz FEQGKKYZEGKZIA-NSHDSACASA-N 1 0 280.372 0.047 50 0 CCAARO Cc1nc2c(c(N3CC[C@H](CO)C3)n1)CC[N@H+](C)CC2 ZINC000065382565 822217480 /nfs/dbraw/zinc/21/74/80/822217480.db2.gz SWBNPJRAURCOLT-LBPRGKRZSA-N 1 0 276.384 0.634 50 0 CCAARO CC/C=C/C(=O)N1CCC([N@@H+]2CCC[C@H]2C(N)=O)CC1 ZINC000584906949 839520350 /nfs/dbraw/zinc/52/03/50/839520350.db2.gz PBQNXKLMSTZTNK-YIALFULDSA-N 1 0 279.384 0.893 50 0 CCAARO CCN(C(C)=O)[C@@H]1CCN(Cc2cc3n(n2)CC[NH2+]C3)C1 ZINC000072126696 854026637 /nfs/dbraw/zinc/02/66/37/854026637.db2.gz RXTSNJOPDDJBJY-CQSZACIVSA-N 1 0 291.399 0.429 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[NH2+]CC1 ZINC000019680077 260114361 /nfs/dbraw/zinc/11/43/61/260114361.db2.gz RPDLEFUEGJMHRF-UHFFFAOYSA-N 1 0 258.347 0.011 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1cc(C(N)=O)cs1 ZINC000124490546 187139767 /nfs/dbraw/zinc/13/97/67/187139767.db2.gz KFTYKANJGDMHPL-SSDOTTSWSA-N 1 0 253.327 0.281 50 0 CCAARO Cc1cc(C(=O)N2CC[NH2+]C[C@H]2C)ccc1S(N)(=O)=O ZINC000124618849 187145753 /nfs/dbraw/zinc/14/57/53/187145753.db2.gz JJHMZNFASVGYNZ-SNVBAGLBSA-N 1 0 297.380 0.076 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)CCOc1cccc(C(N)=O)c1 ZINC000125056051 187167870 /nfs/dbraw/zinc/16/78/70/187167870.db2.gz CWKWKBOUTKTPGB-LLVKDONJSA-N 1 0 291.351 0.375 50 0 CCAARO C[NH+](C)CCn1nnnc1S[C@H]1CCCC[C@@H]1O ZINC000093903849 349557907 /nfs/dbraw/zinc/55/79/07/349557907.db2.gz NBSULBCVOPYHAA-UWVGGRQHSA-N 1 0 271.390 0.630 50 0 CCAARO Cc1cc(N2CCC3(CC2)OCCC[C@@H]3O)nc(N)[nH+]1 ZINC000095355584 349602197 /nfs/dbraw/zinc/60/21/97/349602197.db2.gz CRWCSFQXSJUAMK-NSHDSACASA-N 1 0 278.356 0.878 50 0 CCAARO CC(=O)NCC[NH2+]Cc1cc(=O)c2cccc(F)c2[nH]1 ZINC000095383146 349605806 /nfs/dbraw/zinc/60/58/06/349605806.db2.gz FOLIAWXTXXLTAL-UHFFFAOYSA-N 1 0 277.299 0.893 50 0 CCAARO CCCn1ccnc1-c1cn(C[C@@H]2C[NH2+]CCO2)nn1 ZINC000095386493 349605869 /nfs/dbraw/zinc/60/58/69/349605869.db2.gz WIQKSOXHXYADHT-NSHDSACASA-N 1 0 276.344 0.540 50 0 CCAARO CCOC[C@H](O)C[N@@H+]1CC[C@H](N(C)Cc2noc(C)n2)C1 ZINC000095402645 349608204 /nfs/dbraw/zinc/60/82/04/349608204.db2.gz KUPNMBZJRZGVQV-QWHCGFSZSA-N 1 0 298.387 0.282 50 0 CCAARO Cc1cc(N2CC[C@H]([NH2+][C@H](C)[C@@H]3CCCO3)C2=O)n(C)n1 ZINC000097108860 349629319 /nfs/dbraw/zinc/62/93/19/349629319.db2.gz KPXORUPPROKSSE-AGIUHOORSA-N 1 0 292.383 0.991 50 0 CCAARO Cc1cc(C(=O)NCC[C@@H]2CCC[NH2+]2)c(=O)n(C)c1C ZINC000097179373 349632718 /nfs/dbraw/zinc/63/27/18/349632718.db2.gz HYBAUEDVZLZLHF-LBPRGKRZSA-N 1 0 277.368 0.874 50 0 CCAARO Cn1nccc1CCC(=O)N1[C@@H]2CC[C@H]1C[NH2+]CC2 ZINC000097694730 349647124 /nfs/dbraw/zinc/64/71/24/349647124.db2.gz GJOMPMUIOKKLPQ-OLZOCXBDSA-N 1 0 262.357 0.706 50 0 CCAARO c1cc2nonc2c(CN2CCN([C@H]3CC[NH2+]C3)CC2)c1 ZINC000097772690 349647505 /nfs/dbraw/zinc/64/75/05/349647505.db2.gz RFAUXDHTYGLWHJ-ZDUSSCGKSA-N 1 0 287.367 0.702 50 0 CCAARO Cc1n[nH]c(C)c1-c1cc(N2CC[NH+](C)CC2)nc(N)n1 ZINC000097831150 349649429 /nfs/dbraw/zinc/64/94/29/349649429.db2.gz KYTFQJLOVFWDJL-UHFFFAOYSA-N 1 0 287.371 0.818 50 0 CCAARO CC(C)c1ccc(C(=O)NC[C@H]2C[NH2+]CCO2)c(=O)n1C ZINC000097729698 349646691 /nfs/dbraw/zinc/64/66/91/349646691.db2.gz VVWMCGUBKDSACE-LLVKDONJSA-N 1 0 293.367 0.227 50 0 CCAARO Cc1ccc(CN2C(=O)N[C@]3(CC[NH2+]C3)C2=O)cc1 ZINC000098212697 349654739 /nfs/dbraw/zinc/65/47/39/349654739.db2.gz CCBVRWGAIWZMRV-AWEZNQCLSA-N 1 0 259.309 0.779 50 0 CCAARO Cc1nccn1CCCC(=O)N1CC[NH2+]C[C@@H]1C ZINC000126244760 187227012 /nfs/dbraw/zinc/22/70/12/187227012.db2.gz APNVSDAOIWXXET-NSHDSACASA-N 1 0 250.346 0.792 50 0 CCAARO C[N@@H+]1CCCC[C@@H]1CC(=O)NCCn1ccnn1 ZINC000426491420 530051779 /nfs/dbraw/zinc/05/17/79/530051779.db2.gz KSGNUQDFQAQLMB-LLVKDONJSA-N 1 0 251.334 0.269 50 0 CCAARO CNC(=O)c1cncc(/C=C\C(=O)N2CC[NH2+]C[C@H]2C)c1 ZINC000255059891 290753656 /nfs/dbraw/zinc/75/36/56/290753656.db2.gz OYUWANYGECEICL-DLRQAJBASA-N 1 0 288.351 0.275 50 0 CCAARO C[C@@H]1CN(C(=O)Cc2nc3ncccn3n2)C[C@H]1[NH+](C)C ZINC000084714299 178919806 /nfs/dbraw/zinc/91/98/06/178919806.db2.gz BAJZCBVSFUHNGM-GHMZBOCLSA-N 1 0 288.355 0.075 50 0 CCAARO [NH3+]CCc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000000056364 347937214 /nfs/dbraw/zinc/93/72/14/347937214.db2.gz CJPWGCDTJPQHCT-UHFFFAOYSA-N 1 0 270.354 0.209 50 0 CCAARO Cc1nnc(-c2cnn(C)c2N)n1CCC[NH+](C)C ZINC000001384161 347954300 /nfs/dbraw/zinc/95/43/00/347954300.db2.gz REAGPEWTSVOCDD-UHFFFAOYSA-N 1 0 263.349 0.521 50 0 CCAARO Nc1nonc1C(=O)NCC[NH2+]Cc1cccc(Cl)c1 ZINC000002357187 347966134 /nfs/dbraw/zinc/96/61/34/347966134.db2.gz NQZVOJNQVXITBG-UHFFFAOYSA-N 1 0 295.730 0.825 50 0 CCAARO Cc1cc(C)n2c(nnc2SCC[NH2+]CCO)n1 ZINC000002638973 347969729 /nfs/dbraw/zinc/96/97/29/347969729.db2.gz SPFFBMUGCFAOIX-UHFFFAOYSA-N 1 0 267.358 0.415 50 0 CCAARO Cc1cc(=O)n(C)c(=O)n1CCC[NH+]1CCCCC1 ZINC000000392126 347945653 /nfs/dbraw/zinc/94/56/53/347945653.db2.gz HBDFEWRWTKLDEY-UHFFFAOYSA-N 1 0 265.357 0.731 50 0 CCAARO CCOC(=O)NC(=S)NCCC1CC[NH2+]CC1 ZINC000004366786 347994395 /nfs/dbraw/zinc/99/43/95/347994395.db2.gz TYNILSFLEAWHSE-UHFFFAOYSA-N 1 0 259.375 0.997 50 0 CCAARO COCCCNC(=S)NCC[NH+]1CCCCC1 ZINC000004546188 347997008 /nfs/dbraw/zinc/99/70/08/347997008.db2.gz UDXRJEUQFNRZNF-UHFFFAOYSA-N 1 0 259.419 0.973 50 0 CCAARO CCCc1cc(=O)[nH]c(N2CC[NH+](CC)CC2)n1 ZINC000009355680 348013641 /nfs/dbraw/zinc/01/36/41/348013641.db2.gz XPIKSRRAEKCIBY-UHFFFAOYSA-N 1 0 250.346 0.864 50 0 CCAARO C[C@H]([NH2+]C[C@H](O)CO)c1ccc(-n2ccnc2)cc1 ZINC000003422573 347982774 /nfs/dbraw/zinc/98/27/74/347982774.db2.gz IHVXEPXXCRHSJX-FZMZJTMJSA-N 1 0 261.325 0.876 50 0 CCAARO Nc1nc2cc(C(=O)N3CCO[C@H](C[NH3+])C3)ccc2s1 ZINC000019770676 348068843 /nfs/dbraw/zinc/06/88/43/348068843.db2.gz XXZZBDVUJVMPKN-SECBINFHSA-N 1 0 292.364 0.678 50 0 CCAARO CCNC(=S)N[C@@H]1C2CN3CC1(C)C[N@H+](C2)CC3 ZINC000020058143 348077174 /nfs/dbraw/zinc/07/71/74/348077174.db2.gz KCQGMHPAIPKXEY-QWKFWESOSA-N 1 0 268.430 0.106 50 0 CCAARO [NH3+]CC(=O)N1CCN(c2ccccc2Cl)CC1 ZINC000020309425 348077394 /nfs/dbraw/zinc/07/73/94/348077394.db2.gz XGQLPJMWRRXSAU-UHFFFAOYSA-N 1 0 253.733 0.947 50 0 CCAARO O=C(CCN1CC[NH+](CCO)CC1)Nc1cccc(F)c1 ZINC000019293958 348059616 /nfs/dbraw/zinc/05/96/16/348059616.db2.gz KVBCHVKAFGXKAK-UHFFFAOYSA-N 1 0 295.358 0.764 50 0 CCAARO CC(=O)N[C@H](C)C(=O)NCc1ccccc1C[NH+](C)C ZINC000028028976 348104945 /nfs/dbraw/zinc/10/49/45/348104945.db2.gz OCDRJLGZIQBDPT-LLVKDONJSA-N 1 0 277.368 0.889 50 0 CCAARO CC[NH+]1CCN(c2nc(NC)nc3c2cnn3C)CC1 ZINC000021930091 348080205 /nfs/dbraw/zinc/08/02/05/348080205.db2.gz PATODHFTVLQHBH-UHFFFAOYSA-N 1 0 275.360 0.547 50 0 CCAARO COc1ccccc1S(=O)(=O)N1CCC[NH2+]CC1 ZINC000036983627 348177203 /nfs/dbraw/zinc/17/72/03/348177203.db2.gz DVERXMMVRDFNKJ-UHFFFAOYSA-N 1 0 270.354 0.679 50 0 CCAARO COc1cc(C[NH2+]CCS(C)(=O)=O)cc(OC)c1 ZINC000037740598 348200091 /nfs/dbraw/zinc/20/00/91/348200091.db2.gz MQYPQKALVZVPBP-UHFFFAOYSA-N 1 0 273.354 0.838 50 0 CCAARO Cc1ccc(OCCN(C)C(=O)[C@@H]2C[C@H](O)C[NH2+]2)cc1 ZINC000037802338 348206149 /nfs/dbraw/zinc/20/61/49/348206149.db2.gz VZPFKAXKHIMUKK-JSGCOSHPSA-N 1 0 278.352 0.555 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 ZINC000041161838 348249316 /nfs/dbraw/zinc/24/93/16/348249316.db2.gz JIPFTRVLRGLMKZ-LBPRGKRZSA-N 1 0 252.289 0.554 50 0 CCAARO CC[NH+](CC)[C@@H](C)CNC(=O)[C@@H](C)n1cncn1 ZINC000041925442 348261665 /nfs/dbraw/zinc/26/16/65/348261665.db2.gz UQVZIJOWEHURPU-WDEREUQCSA-N 1 0 253.350 0.686 50 0 CCAARO O=C(NCc1ccc(Br)cc1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000042240149 348270934 /nfs/dbraw/zinc/27/09/34/348270934.db2.gz WOSQIJYMIZZWNX-WDEREUQCSA-N 1 0 299.168 0.788 50 0 CCAARO C[NH2+][C@@H]1CCCN(S(=O)(=O)c2c(C)n[nH]c2C)C1 ZINC000053202999 348522473 /nfs/dbraw/zinc/52/24/73/348522473.db2.gz MRCXGIWKAOWQOG-SNVBAGLBSA-N 1 0 272.374 0.399 50 0 CCAARO Cn1nc(Br)c2c1ncnc2NCC[NH3+] ZINC000057218708 348603912 /nfs/dbraw/zinc/60/39/12/348603912.db2.gz GTLPCRGOMMWTKG-UHFFFAOYSA-N 1 0 271.122 0.496 50 0 CCAARO CCc1ccccc1OCC[N@H+](C)C[C@H](O)CO ZINC000055120617 348571241 /nfs/dbraw/zinc/57/12/41/348571241.db2.gz MQZQKYPCCNYASW-ZDUSSCGKSA-N 1 0 253.342 0.913 50 0 CCAARO O=C(NC[C@H]1C[N@@H+]2CCC[C@@H]2CO1)c1ccccn1 ZINC000058268335 348623945 /nfs/dbraw/zinc/62/39/45/348623945.db2.gz ROZUEPKSVFPYDU-NEPJUHHUSA-N 1 0 261.325 0.675 50 0 CCAARO CC(C)(C)OC(=O)N1CCC[C@H]1CNC1=[NH+]CCN1 ZINC000059051938 348637632 /nfs/dbraw/zinc/63/76/32/348637632.db2.gz DUHDSXBJSIIRCZ-JTQLQIEISA-N 1 0 268.361 0.935 50 0 CCAARO Cn1cnnc1CCNC(=O)[C@H]1CCCCC[N@@H+]1C ZINC000065403276 348713740 /nfs/dbraw/zinc/71/37/40/348713740.db2.gz GCYZQSBZHWZVSJ-LLVKDONJSA-N 1 0 265.361 0.348 50 0 CCAARO CN1CCO[C@H](C[NH2+]Cc2ccc(S(C)(=O)=O)cc2)C1 ZINC000065615055 348723700 /nfs/dbraw/zinc/72/37/00/348723700.db2.gz XATRNRGXTHDJMI-CYBMUJFWSA-N 1 0 298.408 0.510 50 0 CCAARO C[C@H](Cc1cccnc1)Nc1nc2c(c(=O)[nH]1)CC[NH2+]CC2 ZINC000063848834 348694508 /nfs/dbraw/zinc/69/45/08/348694508.db2.gz XKSNGULMBWWPMJ-LLVKDONJSA-N 1 0 299.378 0.896 50 0 CCAARO CN1CCN(C(=O)[C@H]2CCCO2)CC12CC[NH+](C)CC2 ZINC000067688408 348781247 /nfs/dbraw/zinc/78/12/47/348781247.db2.gz QNAWCEDNHICPAI-CYBMUJFWSA-N 1 0 281.400 0.404 50 0 CCAARO O=C(CN1CCCC1=O)N1CC[C@@]2(C1)CCC[NH2+]C2 ZINC000067739893 348783283 /nfs/dbraw/zinc/78/32/83/348783283.db2.gz IWHIZGPYPMOKCU-AWEZNQCLSA-N 1 0 265.357 0.211 50 0 CCAARO COc1ccc2[nH]c(CNC(=O)[C@@H]3C[C@@H]([NH3+])CN3)cc2c1 ZINC000067805600 348785785 /nfs/dbraw/zinc/78/57/85/348785785.db2.gz XGXDZGXKBZHABU-YGRLFVJLSA-N 1 0 288.351 0.482 50 0 CCAARO CC[N@@H+]1CCC[C@@H](CNC(=O)c2cccc(=O)[nH]2)C1 ZINC000067855076 348787455 /nfs/dbraw/zinc/78/74/55/348787455.db2.gz ABXCDZZWBYYGQX-NSHDSACASA-N 1 0 263.341 0.837 50 0 CCAARO CN1C[C@@H]([NH3+])C[C@H]1C(=O)NCc1cccc(-n2cccn2)c1 ZINC000067909247 348790098 /nfs/dbraw/zinc/79/00/98/348790098.db2.gz VOZILSRQLZWSNL-ZFWWWQNUSA-N 1 0 299.378 0.520 50 0 CCAARO COCCN(Cc1cccs1)C(=O)[C@@H]1C[C@@H]([NH3+])CN1 ZINC000067921139 348790377 /nfs/dbraw/zinc/79/03/77/348790377.db2.gz AIIIUIIUGNCXDA-PWSUYJOCSA-N 1 0 283.397 0.412 50 0 CCAARO CNC(=O)CCN(C)c1cc([C@H]2CCC[NH2+]C2)nc(C)n1 ZINC000067934938 348791466 /nfs/dbraw/zinc/79/14/66/348791466.db2.gz RKQOXUFEJOCXTJ-LBPRGKRZSA-N 1 0 291.399 0.824 50 0 CCAARO COCC[N@@H+]1CCCC[C@@H]1C(=O)N1CCOCC1 ZINC000066892573 348759305 /nfs/dbraw/zinc/75/93/05/348759305.db2.gz FWMUEALWSRDUNP-GFCCVEGCSA-N 1 0 256.346 0.346 50 0 CCAARO COCC[N@@H+]1CC[C@@H](CNC(=O)c2cccnc2)C1 ZINC000068493098 348813110 /nfs/dbraw/zinc/81/31/10/348813110.db2.gz RAAXUJVBCNRLMK-LBPRGKRZSA-N 1 0 263.341 0.780 50 0 CCAARO O=C(CN1CSCC1=O)NC[C@@H]1CC[N@@H+](C2CC2)C1 ZINC000069438398 348846012 /nfs/dbraw/zinc/84/60/12/348846012.db2.gz SLMFAOJFNOVTTG-JTQLQIEISA-N 1 0 283.397 0.120 50 0 CCAARO CC(C)CC[NH+]1CCN(C(=O)[C@H]2CCC(=O)N2)CC1 ZINC000069562206 348852264 /nfs/dbraw/zinc/85/22/64/348852264.db2.gz TUDCRBWIZJAXIV-GFCCVEGCSA-N 1 0 267.373 0.455 50 0 CCAARO C[C@H]([NH2+]C[C@@H]1CN(C)CCO1)C(=O)N1CCCCCC1 ZINC000069585106 348853285 /nfs/dbraw/zinc/85/32/85/348853285.db2.gz DKOAXQBYAZQEAZ-UONOGXRCSA-N 1 0 283.416 0.698 50 0 CCAARO C[C@H]([NH2+]CCCNS(C)(=O)=O)[C@H](C)n1cccn1 ZINC000069928593 348867067 /nfs/dbraw/zinc/86/70/67/348867067.db2.gz HJIWPLROIAFLKT-QWRGUYRKSA-N 1 0 274.390 0.362 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+]CC(=O)Nc2nnc(C)s2)c1 ZINC000072253182 348916937 /nfs/dbraw/zinc/91/69/37/348916937.db2.gz FYVWIICVDDPCGR-SECBINFHSA-N 1 0 294.384 0.968 50 0 CCAARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]CCCS(N)(=O)=O)c1 ZINC000075606747 349041786 /nfs/dbraw/zinc/04/17/86/349041786.db2.gz YSUBFGGPEQDJOE-GHMZBOCLSA-N 1 0 274.390 0.409 50 0 CCAARO CCNC(=O)NC(=O)C[N@H+](C)[C@H]1C[C@@](C)(OC)C1(C)C ZINC000076152426 349071914 /nfs/dbraw/zinc/07/19/14/349071914.db2.gz YPUUVQHSAWHPFF-IINYFYTJSA-N 1 0 285.388 0.968 50 0 CCAARO c1cnnc(NC[C@@H]2C[N@H+](C[C@@H]3CCOC3)CCO2)c1 ZINC000078893471 349158714 /nfs/dbraw/zinc/15/87/14/349158714.db2.gz JUJWGPRFHCYFFI-QWHCGFSZSA-N 1 0 278.356 0.626 50 0 CCAARO CC[N@@H+]1CC[C@@H](CNC(=O)N[C@@H](C)Cn2cccn2)C1 ZINC000089977178 349417732 /nfs/dbraw/zinc/41/77/32/349417732.db2.gz VQVYIFYZEBCVFV-STQMWFEESA-N 1 0 279.388 0.913 50 0 CCAARO [NH3+][C@H]1CN(C(=O)CCCc2cn[nH]c2)C[C@@H]1C1CC1 ZINC000091326328 180135331 /nfs/dbraw/zinc/13/53/31/180135331.db2.gz ZJUSVDWTEXJIEJ-OLZOCXBDSA-N 1 0 262.357 0.928 50 0 CCAARO [NH3+][C@H]1CN(C(=O)c2ccc(CO)cc2)C[C@@H]1C1CC1 ZINC000091586470 180199481 /nfs/dbraw/zinc/19/94/81/180199481.db2.gz DCSBGGSLALKYGD-KGLIPLIRSA-N 1 0 260.337 0.988 50 0 CCAARO Nc1ncccc1C[N@@H+]1CC[C@@]2(C1)CCCNC2=O ZINC000091620837 180208820 /nfs/dbraw/zinc/20/88/20/180208820.db2.gz OEYDZBMJRKDVCP-CQSZACIVSA-N 1 0 260.341 0.766 50 0 CCAARO C[NH+](C)Cc1csc(-c2cn(C[C@@H](O)CO)nn2)c1 ZINC000091643561 180213781 /nfs/dbraw/zinc/21/37/81/180213781.db2.gz OVIANNNQVSSGAA-SNVBAGLBSA-N 1 0 282.369 0.421 50 0 CCAARO C[N@H+](CCO)C[C@@H]1CN(Cc2cccc(F)c2)C[C@@H]1CO ZINC000091793556 180257518 /nfs/dbraw/zinc/25/75/18/180257518.db2.gz GYODHWHZXJMNTJ-HUUCEWRRSA-N 1 0 296.386 0.790 50 0 CCAARO C[C@@H]1CN(C(=O)C(C)(C)[NH3+])CC[C@@]1(O)C1CCOCC1 ZINC000091829305 180265923 /nfs/dbraw/zinc/26/59/23/180265923.db2.gz FRKLMSKMSHZSNU-ABAIWWIYSA-N 1 0 284.400 0.750 50 0 CCAARO Cc1ccc(C(=O)N2CC[C@@H]([NH3+])C2)cc1S(C)(=O)=O ZINC000132365043 350305177 /nfs/dbraw/zinc/30/51/77/350305177.db2.gz CYHJGNNNYMMOGP-LLVKDONJSA-N 1 0 282.365 0.572 50 0 CCAARO Cc1ccc(C[N@@H+]2C[C@H](CO)[C@H](CN(C)CCO)C2)cc1 ZINC000091907175 180284192 /nfs/dbraw/zinc/28/41/92/180284192.db2.gz CCHMDNXNNZTSJP-IAGOWNOFSA-N 1 0 292.423 0.959 50 0 CCAARO C[C@@H]1CN(C(=O)[C@H]2CC(=O)N(CC[NH+](C)C)C2)C[C@@H](C)O1 ZINC000106132864 186103907 /nfs/dbraw/zinc/10/39/07/186103907.db2.gz XSWORXHGXMFHND-UPJWGTAASA-N 1 0 297.399 0.032 50 0 CCAARO CC[C@@H]1CN(Cc2nnnn2C2CC2)CC[N@@H+]1C[C@H](C)O ZINC000106906794 186150001 /nfs/dbraw/zinc/15/00/01/186150001.db2.gz HALMXEZRHVYZOL-NWDGAFQWSA-N 1 0 294.403 0.285 50 0 CCAARO Cc1nc(S(=O)(=O)N2C[C@H]3CCC[N@H+]3C[C@H]2C)cn1C ZINC000106911718 186150208 /nfs/dbraw/zinc/15/02/08/186150208.db2.gz HGSYRPHAVLMIDV-ZYHUDNBSSA-N 1 0 298.412 0.586 50 0 CCAARO O=C(NC[C@H](O)c1ccccc1F)[C@H]1CC[NH2+]C1 ZINC000151454711 350501638 /nfs/dbraw/zinc/50/16/38/350501638.db2.gz BPLHERKBHSWAKM-CABZTGNLSA-N 1 0 252.289 0.585 50 0 CCAARO Cn1nccc1C1CCN(C(=O)[C@@H]2CCC[NH2+]2)CC1 ZINC000167177587 350806511 /nfs/dbraw/zinc/80/65/11/350806511.db2.gz SUHIKUCSFWOMNL-LBPRGKRZSA-N 1 0 262.357 0.878 50 0 CCAARO O=C([C@@H]1C[C@H](Oc2cccnc2)C[NH2+]1)N1CCCC1 ZINC000169676316 350838460 /nfs/dbraw/zinc/83/84/60/350838460.db2.gz LSORDMCSHJUTBU-STQMWFEESA-N 1 0 261.325 0.813 50 0 CCAARO C[C@H]([NH3+])[C@@H]1CCCN(S(=O)(=O)c2cccnc2)C1 ZINC000111713341 186449786 /nfs/dbraw/zinc/44/97/86/186449786.db2.gz MPWAIPJGAOSGST-WDEREUQCSA-N 1 0 269.370 0.830 50 0 CCAARO C[C@H]1C[C@H](CNS(N)(=O)=O)C[N@@H+]1Cc1ccccc1 ZINC000122114925 187016210 /nfs/dbraw/zinc/01/62/10/187016210.db2.gz PMPPOLPUODHVJS-WCQYABFASA-N 1 0 283.397 0.690 50 0 CCAARO Cc1cc(C)n(C[C@@H]2C[N@H+](CCC3OCCO3)CCO2)n1 ZINC000124204890 187126916 /nfs/dbraw/zinc/12/69/16/187126916.db2.gz IBYLKYPBZKCHIF-AWEZNQCLSA-N 1 0 295.383 0.964 50 0 CCAARO C[Si](C)(C)C[N@@H+]1CCC[C@@H](NS(C)(=O)=O)C1 ZINC000195529956 351917564 /nfs/dbraw/zinc/91/75/64/351917564.db2.gz DOWDYDFWAMPFLE-SNVBAGLBSA-N 1 0 264.467 0.877 50 0 CCAARO [NH3+]C1(CC(=O)N2CCC[C@@H](N3CCCC3=O)C2)CCC1 ZINC000195543438 351918578 /nfs/dbraw/zinc/91/85/78/351918578.db2.gz DQDWRLDJVFAEGT-GFCCVEGCSA-N 1 0 279.384 0.871 50 0 CCAARO CCc1nn(C)c(CC)c1S(=O)(=O)N(C)[C@H](C)C[NH3+] ZINC000195555269 351919376 /nfs/dbraw/zinc/91/93/76/351919376.db2.gz RSQBHZDLJIACEQ-SECBINFHSA-N 1 0 288.417 0.513 50 0 CCAARO Cc1cc(C(=O)N2CC[C@@](O)(C[NH+](C)C)C2)cc(C)n1 ZINC000215461424 351935744 /nfs/dbraw/zinc/93/57/44/351935744.db2.gz LSBGORGHSDJGJD-OAHLLOKOSA-N 1 0 277.368 0.837 50 0 CCAARO O=C(CCN1CCCCCC1=O)NCc1ncc[nH]1 ZINC000216300390 351940794 /nfs/dbraw/zinc/94/07/94/351940794.db2.gz SIAVRPYEFWDYOR-UHFFFAOYSA-N 1 0 264.329 0.819 50 0 CCAARO NC(=O)[C@H]1Cc2ccccc2CN1C(=O)[C@H]1CCC[NH2+]C1 ZINC000216278023 351941110 /nfs/dbraw/zinc/94/11/10/351941110.db2.gz HMHKJVMQSNNNKS-GXTWGEPZSA-N 1 0 287.363 0.425 50 0 CCAARO O=C1c2ccccc2C(=O)N1Cc1noc(C2C[NH2+]C2)n1 ZINC000217036808 351943805 /nfs/dbraw/zinc/94/38/05/351943805.db2.gz VPNCVBQTOPCYNH-UHFFFAOYSA-N 1 0 284.275 0.553 50 0 CCAARO C[C@@H](Oc1cccnc1)C(=O)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000195250732 351905890 /nfs/dbraw/zinc/90/58/90/351905890.db2.gz PQCROHDYABCGAI-UTUOFQBUSA-N 1 0 261.325 0.527 50 0 CCAARO CN(C)[C@H](C(=O)NCCC[NH3+])c1ccc(F)cc1 ZINC000219689047 351969724 /nfs/dbraw/zinc/96/97/24/351969724.db2.gz NUVVAUGRLUQJSZ-LBPRGKRZSA-N 1 0 253.321 0.893 50 0 CCAARO Nc1nc(C2CC([NH3+])C2)cc(N2CCc3n[nH]cc3C2)n1 ZINC000220593467 351973702 /nfs/dbraw/zinc/97/37/02/351973702.db2.gz XCJPHYPQPLRXCN-UHFFFAOYSA-N 1 0 285.355 0.549 50 0 CCAARO C[N@@H+]1CCCN(c2cc(C3CC(O)C3)nc(N)n2)CC1 ZINC000220429764 351973945 /nfs/dbraw/zinc/97/39/45/351973945.db2.gz IGFJYUREVQNIOC-UHFFFAOYSA-N 1 0 277.372 0.439 50 0 CCAARO Cc1oncc1C(=O)NCC1([NH+](C)C)CCOCC1 ZINC000223145567 351985659 /nfs/dbraw/zinc/98/56/59/351985659.db2.gz PKFCOIUBLDRYLH-UHFFFAOYSA-N 1 0 267.329 0.824 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@@H+]1CCO[C@@H]2CCCC[C@@H]21 ZINC000229247451 352089778 /nfs/dbraw/zinc/08/97/78/352089778.db2.gz AWOHLRJBHMHKEK-HZSPNIEDSA-N 1 0 265.357 0.887 50 0 CCAARO COCCCn1ccc(NC(=O)[C@H]2CC[NH2+]C2)n1 ZINC000237253362 352256683 /nfs/dbraw/zinc/25/66/83/352256683.db2.gz SWPURIKXUVHELM-JTQLQIEISA-N 1 0 252.318 0.468 50 0 CCAARO Cc1noc(CCCC(=O)N2CC[NH2+][C@@H](C)C2)n1 ZINC000237583425 352272688 /nfs/dbraw/zinc/27/26/88/352272688.db2.gz PMMAQCNXEPIKSZ-VIFPVBQESA-N 1 0 252.318 0.521 50 0 CCAARO Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[NH2+]CC1 ZINC000237614475 352274616 /nfs/dbraw/zinc/27/46/16/352274616.db2.gz KALTXERXRLASLS-UHFFFAOYSA-N 1 0 296.392 0.834 50 0 CCAARO C[C@@H]1CC[C@H](C)[N@H+]1CCN1CC[NH+](CC(=O)[O-])CC1 ZINC000237606450 352274723 /nfs/dbraw/zinc/27/47/23/352274723.db2.gz CRDTYBUUJJNFPV-BETUJISGSA-N 1 0 269.389 0.561 50 0 CCAARO Cc1ccc(S(C)(=O)=O)cc1C(=O)N1CCC[C@@H]1C[NH3+] ZINC000237614573 352275274 /nfs/dbraw/zinc/27/52/74/352275274.db2.gz CNZLAUQABNHXJC-LLVKDONJSA-N 1 0 296.392 0.962 50 0 CCAARO Cn1cc(S(=O)(=O)NC[C@@H]2CCCC[NH2+]2)nc1Cl ZINC000237803751 352283456 /nfs/dbraw/zinc/28/34/56/352283456.db2.gz YYPZBLSXMCFZNX-QMMMGPOBSA-N 1 0 292.792 0.494 50 0 CCAARO CCNC(=O)NC(=O)C[N@H+](C)[C@@H]1C[C@](C)(OC)C1(C)C ZINC000247704548 352424934 /nfs/dbraw/zinc/42/49/34/352424934.db2.gz YPUUVQHSAWHPFF-YGRLFVJLSA-N 1 0 285.388 0.968 50 0 CCAARO Cc1cc(N2CC[C@H]([NH2+][C@H](C)[C@H]3CCCO3)C2=O)n(C)n1 ZINC000248485359 352443833 /nfs/dbraw/zinc/44/38/33/352443833.db2.gz KPXORUPPROKSSE-FRRDWIJNSA-N 1 0 292.383 0.991 50 0 CCAARO COCCn1cnnc1CN(C)CC[N@@H+]1C[C@H]2CC[C@@H]1C2 ZINC000252497619 352517554 /nfs/dbraw/zinc/51/75/54/352517554.db2.gz QKWYJRQRFYDKAZ-UONOGXRCSA-N 1 0 293.415 0.841 50 0 CCAARO Cc1cc(N2CC[N@@H+](C[C@H](C)O)[C@H](C)C2)nc(N)[nH+]1 ZINC000252506151 352518540 /nfs/dbraw/zinc/51/85/40/352518540.db2.gz QUDNCGHELYKGNV-MNOVXSKESA-N 1 0 265.361 0.259 50 0 CCAARO CNC(=O)[C@@H]1C[N@H+](Cc2cccnc2)C[C@H]1COC ZINC000257187431 352551261 /nfs/dbraw/zinc/55/12/61/352551261.db2.gz BCVVXLYLAULDFL-QWHCGFSZSA-N 1 0 263.341 0.522 50 0 CCAARO CCn1ncc(CN2CC[C@H](CO)[C@H]([NH+](C)C)C2)c1C ZINC000253390254 352531899 /nfs/dbraw/zinc/53/18/99/352531899.db2.gz DOPYDHQEVKXUNI-UKRRQHHQSA-N 1 0 280.416 0.956 50 0 CCAARO CCCC[NH2+][C@H]1CS(=O)(=O)C[C@@H]1N1CCCC1 ZINC000089954765 282833883 /nfs/dbraw/zinc/83/38/83/282833883.db2.gz HUPZHRNHPLQNDY-RYUDHWBXSA-N 1 0 260.403 0.638 50 0 CCAARO CC[C@H]1CN(c2ncnc3nc[nH]c32)CC[N@@H+]1CCOC ZINC000266396878 352699971 /nfs/dbraw/zinc/69/99/71/352699971.db2.gz OUBZZYXHVKAFHV-NSHDSACASA-N 1 0 290.371 0.900 50 0 CCAARO CC(C)Oc1ccccc1CNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000151036292 187940034 /nfs/dbraw/zinc/94/00/34/187940034.db2.gz PPIRPWOCNGFVSA-QWHCGFSZSA-N 1 0 278.352 0.813 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1ccc(F)cc1C ZINC000156646195 188274520 /nfs/dbraw/zinc/27/45/20/188274520.db2.gz SYUMRCSPQIEVCA-NEPJUHHUSA-N 1 0 252.289 0.851 50 0 CCAARO C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)[C@H]([NH3+])c2ccccc2)CC1=O ZINC000299741963 354043853 /nfs/dbraw/zinc/04/38/53/354043853.db2.gz AMRICLINZFDWLY-IKVITTDRSA-N 1 0 287.363 0.812 50 0 CCAARO O=C(NCCOc1cccc(Cl)c1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000299747470 354044707 /nfs/dbraw/zinc/04/47/07/354044707.db2.gz DCOACMXEFFBNER-JQWIXIFHSA-N 1 0 284.743 0.558 50 0 CCAARO C[C@]1(C2CC[NH2+]CC2)NC(=O)N(Cc2ccncc2)C1=O ZINC000299775956 354050428 /nfs/dbraw/zinc/05/04/28/354050428.db2.gz MOKHOACQZKSXAW-OAHLLOKOSA-N 1 0 288.351 0.892 50 0 CCAARO COCCN1C[C@H](C[N@H+](C)Cc2cc[nH]n2)CC1=O ZINC000299774381 354050559 /nfs/dbraw/zinc/05/05/59/354050559.db2.gz CJYKKUJGBQDFMV-NSHDSACASA-N 1 0 266.345 0.336 50 0 CCAARO Cc1nonc1CN(C)C(=O)[C@@H]1CC12CC[NH2+]CC2 ZINC000299793469 354053187 /nfs/dbraw/zinc/05/31/87/354053187.db2.gz HHZVBECLFARQES-JTQLQIEISA-N 1 0 264.329 0.726 50 0 CCAARO C[C@@H]1C[N@H+](C[C@@H](O)Cn2cccn2)C[C@H](C2CC2)O1 ZINC000329902313 354271456 /nfs/dbraw/zinc/27/14/56/354271456.db2.gz PHEOMHKFQPRMKA-MRVWCRGKSA-N 1 0 265.357 0.743 50 0 CCAARO O=C1CCCN1CC[N@@H+](CCO)C1CCOCC1 ZINC000331285188 354518405 /nfs/dbraw/zinc/51/84/05/354518405.db2.gz GHCMYAHWCAYNIU-UHFFFAOYSA-N 1 0 256.346 0.082 50 0 CCAARO C[C@@H]1[NH2+]CCC[C@H]1C(=O)N1CCNC[C@@H]1c1cccnc1 ZINC000333418686 354758474 /nfs/dbraw/zinc/75/84/74/354758474.db2.gz SEPIXTDZVDTSFR-NWANDNLSSA-N 1 0 288.395 0.943 50 0 CCAARO O=C1NCCN1CC[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000377275305 357560714 /nfs/dbraw/zinc/56/07/14/357560714.db2.gz HWKVHGOKMCWPQY-UHFFFAOYSA-N 1 0 263.345 0.614 50 0 CCAARO CCc1onc(C)c1C(=O)N1CCN([C@H]2CC[NH2+]C2)CC1 ZINC000377572771 357590651 /nfs/dbraw/zinc/59/06/51/357590651.db2.gz TVTUHBZAMUPGHO-LBPRGKRZSA-N 1 0 292.383 0.665 50 0 CCAARO CCC[N@@H+]1CCC[C@H]1C(=O)N1CCN(CC(C)(C)O)CC1 ZINC000071881838 283337904 /nfs/dbraw/zinc/33/79/04/283337904.db2.gz GULWMQXFBLIRBN-AWEZNQCLSA-N 1 0 297.443 0.776 50 0 CCAARO O=C(NCc1cn2c(n1)SCC2)[C@@H]1C=CC[NH2+]1 ZINC000534584484 358546263 /nfs/dbraw/zinc/54/62/63/358546263.db2.gz RJOZBNLDZYLGOK-VIFPVBQESA-N 1 0 250.327 0.133 50 0 CCAARO C[N@@H+]1CCC[C@@H]1CCn1cnc2nccnc2c1=O ZINC000584892350 359233341 /nfs/dbraw/zinc/23/33/41/359233341.db2.gz KNGITKRNOVQUMO-SNVBAGLBSA-N 1 0 259.313 0.671 50 0 CCAARO Cc1nc(-c2ccc(C(=O)N3CC[C@H]([NH3+])C3)cc2)n(C)n1 ZINC000584895198 359235783 /nfs/dbraw/zinc/23/57/83/359235783.db2.gz WFBGDYLIAGPKCD-ZDUSSCGKSA-N 1 0 285.351 0.964 50 0 CCAARO COCC1(CNC(=O)C2(O)CC[NH+](C)CC2)CCC1 ZINC000584895677 359235951 /nfs/dbraw/zinc/23/59/51/359235951.db2.gz AUTJSZBSWCLOQS-UHFFFAOYSA-N 1 0 270.373 0.376 50 0 CCAARO CC[N@@H+]1CCCC[C@H]1CNC(=O)c1cncc(=O)[nH]1 ZINC000584896861 359236977 /nfs/dbraw/zinc/23/69/77/359236977.db2.gz VVSHFRNNPXWNFJ-JTQLQIEISA-N 1 0 264.329 0.374 50 0 CCAARO CN(C)CC[N@H+](C)C1CCN(C(=O)c2cncnc2)CC1 ZINC000584901211 359241831 /nfs/dbraw/zinc/24/18/31/359241831.db2.gz CCZQVUILXSHQNB-UHFFFAOYSA-N 1 0 291.399 0.575 50 0 CCAARO C[N@@H+]1CCCN(CC(=O)N[C@@H]2CCc3c[nH]nc3C2)CC1 ZINC000584885004 359224202 /nfs/dbraw/zinc/22/42/02/359224202.db2.gz TZOXLMSFNXIRML-CYBMUJFWSA-N 1 0 291.399 0.021 50 0 CCAARO O=C(NCc1cc(F)cc(F)c1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000299748726 200856173 /nfs/dbraw/zinc/85/61/73/200856173.db2.gz HYUUEBYIACHXGO-WDEREUQCSA-N 1 0 256.252 0.304 50 0 CCAARO CO[C@H]1CN(C(=O)c2ccc(OCCC[NH3+])cc2)C[C@@H]1O ZINC000299797307 200879149 /nfs/dbraw/zinc/87/91/49/200879149.db2.gz NKRPCFHYYUFSFD-KBPBESRZSA-N 1 0 294.351 0.246 50 0 CCAARO C[NH2+]CCN(C)C(=O)Cn1c2ccccc2[nH]c1=O ZINC000237295713 189871581 /nfs/dbraw/zinc/87/15/81/189871581.db2.gz RMZQCFQHEUNRAE-UHFFFAOYSA-N 1 0 262.313 0.007 50 0 CCAARO Cn1cnc(S(=O)(=O)N2CCC(C[NH3+])CC2)c1Cl ZINC000237815295 189890935 /nfs/dbraw/zinc/89/09/35/189890935.db2.gz RLIIHUMGZXHLAH-UHFFFAOYSA-N 1 0 292.792 0.433 50 0 CCAARO O=C1CCCN1CCC1CC[NH+](C[C@@H](O)CO)CC1 ZINC000065409945 296318210 /nfs/dbraw/zinc/31/82/10/296318210.db2.gz ATNNQYZNHZSMGA-CYBMUJFWSA-N 1 0 270.373 0.064 50 0 CCAARO COCCN(Cc1nccs1)C[C@@]1(O)CC[NH2+]C1 ZINC000072408930 285001593 /nfs/dbraw/zinc/00/15/93/285001593.db2.gz PGRIIUWGLDRWCB-GFCCVEGCSA-N 1 0 271.386 0.316 50 0 CCAARO CC1(C)CC(NC(=O)C(=O)Nc2cc[nH]n2)CC(C)(C)[NH2+]1 ZINC000049548074 256877090 /nfs/dbraw/zinc/87/70/90/256877090.db2.gz WRMGZQHVIZUCQV-UHFFFAOYSA-N 1 0 293.371 0.774 50 0 CCAARO O=c1[nH]c2ccc(F)cc2c(=O)n1C1CC[NH2+]CC1 ZINC000096516042 256890361 /nfs/dbraw/zinc/89/03/61/256890361.db2.gz MFOVGFDRKKSKGE-UHFFFAOYSA-N 1 0 263.272 0.753 50 0 CCAARO Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)[NH2+]CC[C@]314 ZINC000004102208 388757933 /nfs/dbraw/zinc/75/79/33/388757933.db2.gz ONBWJWYUHXVEJS-ZTYRTETDSA-N 1 0 271.316 0.856 50 0 in-man CCAARO CC[NH+](CC)CCCNC(=O)C(=O)Nc1nccs1 ZINC000001786204 388755384 /nfs/dbraw/zinc/75/53/84/388755384.db2.gz XGTFOMNLBCBHBV-UHFFFAOYSA-N 1 0 284.385 0.930 50 0 CCAARO C[C@H]1CCCC[N@@H+]1Cc1cc(=O)n(C)c(=O)n1C ZINC000011235782 388771545 /nfs/dbraw/zinc/77/15/45/388771545.db2.gz QLYVJVCZJGTXBO-JTQLQIEISA-N 1 0 251.330 0.458 50 0 CCAARO COCCN1CCC[C@@](O)(C[NH2+]C2CCC2)C1=O ZINC000012193716 388780221 /nfs/dbraw/zinc/78/02/21/388780221.db2.gz FXEWKMMXRZLTNA-CYBMUJFWSA-N 1 0 256.346 0.128 50 0 CCAARO CNC(=O)C1CC[NH+](C[C@@H](O)COc2ccccc2)CC1 ZINC000012334608 388781281 /nfs/dbraw/zinc/78/12/81/388781281.db2.gz HHLAEFDLVAJQLR-CQSZACIVSA-N 1 0 292.379 0.884 50 0 CCAARO NC(=O)[C@H](c1ccccc1)[NH+]1CCC(C(N)=O)CC1 ZINC000026160575 388819880 /nfs/dbraw/zinc/81/98/80/388819880.db2.gz BZLLJYAVORZQBE-LBPRGKRZSA-N 1 0 261.325 0.410 50 0 CCAARO [NH3+]CCn1ncc2c1ncn(Cc1ccccc1F)c2=O ZINC000026421681 388822421 /nfs/dbraw/zinc/82/24/21/388822421.db2.gz ARNRFYQCSVZXIV-UHFFFAOYSA-N 1 0 287.298 0.739 50 0 CCAARO C[N@@H+]1CC[C@H]2OCCN(C(=O)CCc3ccncn3)[C@@H]2C1 ZINC000285991950 388823646 /nfs/dbraw/zinc/82/36/46/388823646.db2.gz YMAXXDMBXUEYDK-ZIAGYGMSSA-N 1 0 290.367 0.341 50 0 CCAARO CN(C)c1nc2c(c(N3CCOCC3)n1)C[NH2+]CC2 ZINC000035325719 388835815 /nfs/dbraw/zinc/83/58/15/388835815.db2.gz SDYZITNJJBTWAS-UHFFFAOYSA-N 1 0 263.345 0.025 50 0 CCAARO CC(C)(C)OC(=O)NCCNC(=O)[C@H]1CCC[NH2+]C1 ZINC000047843733 388883062 /nfs/dbraw/zinc/88/30/62/388883062.db2.gz KTNTYENZSNMEJC-JTQLQIEISA-N 1 0 271.361 0.627 50 0 CCAARO Cn1cc(CCNC(=O)N[C@@H]2CC[N@@H+]3CCCC[C@H]23)cn1 ZINC000046993500 388878938 /nfs/dbraw/zinc/87/89/38/388878938.db2.gz FUKIVJOHMLMBHJ-ZIAGYGMSSA-N 1 0 291.399 0.889 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]CC(=O)NCC(F)(F)F ZINC000049309886 388918537 /nfs/dbraw/zinc/91/85/37/388918537.db2.gz HOJKQIVLCGMCPF-MRVPVSSYSA-N 1 0 264.251 0.540 50 0 CCAARO Cc1cc2n(n1)C[C@@H](C[NH2+][C@H]1CCCN(C)C1)CN2 ZINC000058300195 388935278 /nfs/dbraw/zinc/93/52/78/388935278.db2.gz YFUXPMHVMYLJNB-STQMWFEESA-N 1 0 263.389 0.917 50 0 CCAARO CCC[N@@H+]1CCC[C@H]1C(=O)N1CCN(C[C@H](O)CC)CC1 ZINC000071881038 388959276 /nfs/dbraw/zinc/95/92/76/388959276.db2.gz QAOYQWUJZCHAJB-CABCVRRESA-N 1 0 297.443 0.776 50 0 CCAARO Cn1c(CN2CCOCC2)nnc1[C@@H]1CCC[N@H+](C)C1 ZINC000072419994 388962827 /nfs/dbraw/zinc/96/28/27/388962827.db2.gz XJZAJWZQKOFEFM-GFCCVEGCSA-N 1 0 279.388 0.457 50 0 CCAARO COC[C@@H]([NH3+])C(=O)N1CCN(Cc2cccc(F)c2)CC1 ZINC000072419851 388962842 /nfs/dbraw/zinc/96/28/42/388962842.db2.gz KPAXLUAJNZJEJM-CQSZACIVSA-N 1 0 295.358 0.444 50 0 CCAARO C[C@H](C(=O)N(C)C)[N@H+](C)CC(C)(C)N1CCOCC1 ZINC000067513497 388947486 /nfs/dbraw/zinc/94/74/86/388947486.db2.gz FBHHTMUXCPAFJR-GFCCVEGCSA-N 1 0 271.405 0.506 50 0 CCAARO CC1=CC[C@@H]2CN(C(=O)c3cn(CC[NH3+])nn3)C[C@@H]2C1 ZINC000077506026 388988941 /nfs/dbraw/zinc/98/89/41/388988941.db2.gz TYGJBYOZANGKSS-NEPJUHHUSA-N 1 0 275.356 0.665 50 0 CCAARO CCOC(=O)N1CCC([NH2+][C@H]2CCC(=O)N(C)C2)CC1 ZINC000084061892 389003397 /nfs/dbraw/zinc/00/33/97/389003397.db2.gz UQBTVORSAGXHMB-LBPRGKRZSA-N 1 0 283.372 0.818 50 0 CCAARO C[C@@H]1C[C@H]([NH3+])CCN1C(=O)[C@@H]1CC(=O)N(c2cn[nH]c2)C1 ZINC000237403827 389188329 /nfs/dbraw/zinc/18/83/29/389188329.db2.gz YSLSNWUYAIQALY-GMTAPVOTSA-N 1 0 291.355 0.101 50 0 CCAARO C[N@@H+]1CCC[C@@H]1CN1CCN(c2nc[nH]n2)CC1 ZINC000243893547 389203887 /nfs/dbraw/zinc/20/38/87/389203887.db2.gz ARZXICCGYNRMLY-LLVKDONJSA-N 1 0 250.350 0.021 50 0 CCAARO COC[C@H](O)C[N@@H+]1CCNC(=O)C[C@H]1c1ccccc1 ZINC000126506694 389169685 /nfs/dbraw/zinc/16/96/85/389169685.db2.gz MALYCLCLBLRVGZ-KGLIPLIRSA-N 1 0 278.352 0.557 50 0 CCAARO CC[C@H]([NH3+])C(=O)N1C[C@@H](C)N(CCOC)[C@H](C)C1 ZINC000408513897 389372153 /nfs/dbraw/zinc/37/21/53/389372153.db2.gz OOQNCYUPRVYFLY-UTUOFQBUSA-N 1 0 257.378 0.291 50 0 CCAARO Cc1ccc(C(=O)N2CC[NH2+][C@@H](C)C2)cc1S(N)(=O)=O ZINC000408519280 389373046 /nfs/dbraw/zinc/37/30/46/389373046.db2.gz FDCJHDQVIJXPSL-JTQLQIEISA-N 1 0 297.380 0.076 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)C[C@H]1CCC(=O)N1C ZINC000408522107 389374285 /nfs/dbraw/zinc/37/42/85/389374285.db2.gz DAIDSOXHMWWHMO-GFCCVEGCSA-N 1 0 267.373 0.550 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)c1coc(Br)c1 ZINC000170051424 389455097 /nfs/dbraw/zinc/45/50/97/389455097.db2.gz CLLUHYHMOAXRIR-SFYZADRCSA-N 1 0 289.129 0.759 50 0 CCAARO O=C(NCc1c(F)cccc1F)N[C@H]1C[NH2+]CC[C@H]1O ZINC000426382726 389664699 /nfs/dbraw/zinc/66/46/99/389664699.db2.gz NVAZFIDWJIYUCF-NWDGAFQWSA-N 1 0 285.294 0.487 50 0 CCAARO C[C@H](C(=O)NCCc1noc(CO)n1)[NH+]1CCCCC1 ZINC000426380383 389664757 /nfs/dbraw/zinc/66/47/57/389664757.db2.gz KRQQTYFUVRJBSU-SNVBAGLBSA-N 1 0 282.344 0.095 50 0 CCAARO C[NH2+]Cc1nnc(S[C@H](C)C(=O)NC2CC2)n1C ZINC000426500366 389670060 /nfs/dbraw/zinc/67/00/60/389670060.db2.gz XUKBTIAZFQDHGE-SSDOTTSWSA-N 1 0 269.374 0.294 50 0 CCAARO C[NH2+]Cc1nnc(SCc2cnc(C)cn2)n1C ZINC000426513717 389670997 /nfs/dbraw/zinc/67/09/97/389670997.db2.gz QIKNOFUBUCZCDO-UHFFFAOYSA-N 1 0 264.358 0.925 50 0 CCAARO [NH3+]CCOc1cccc(C(=O)N2C[C@H]3CC[C@@H](C2)[C@H]3O)c1 ZINC000426534102 389672073 /nfs/dbraw/zinc/67/20/73/389672073.db2.gz SSIQEVIRWOLADD-NHAGDIPZSA-N 1 0 290.363 0.867 50 0 CCAARO C[N@H+](CCCNC(=O)c1cncc(=O)[nH]1)C1CCCC1 ZINC000426563170 389672750 /nfs/dbraw/zinc/67/27/50/389672750.db2.gz FKTNDEBPTVXPPC-UHFFFAOYSA-N 1 0 278.356 0.764 50 0 CCAARO Cc1ccc(C(=O)NCc2nc[nH]n2)c(OCCC[NH3+])c1 ZINC000426582779 389673110 /nfs/dbraw/zinc/67/31/10/389673110.db2.gz HSDMNUPGUYXFCS-UHFFFAOYSA-N 1 0 289.339 0.771 50 0 CCAARO Cc1nc(CCNC(=O)[C@H](C)[NH+](C)C)nc2c1CCC2 ZINC000426656898 389676426 /nfs/dbraw/zinc/67/64/26/389676426.db2.gz GTZWZPONOKRIRY-NSHDSACASA-N 1 0 276.384 0.883 50 0 CCAARO [NH3+]CCOc1ccc(F)cc1C(=O)NCCc1ncc[nH]1 ZINC000426684351 389677236 /nfs/dbraw/zinc/67/72/36/389677236.db2.gz CYLVRVSTDQCZAR-UHFFFAOYSA-N 1 0 292.314 0.859 50 0 CCAARO CC(=O)N1CC[C@@]([NH3+])(C(=O)Nc2cncc(C)c2)C1 ZINC000649331868 390588743 /nfs/dbraw/zinc/58/87/43/390588743.db2.gz BSHGNWKXXCZFNL-ZDUSSCGKSA-N 1 0 262.313 0.278 50 0 CCAARO C[C@@H](C[NH3+])C(=O)NCCS(=O)(=O)c1ccccc1 ZINC000262247974 131205422 /nfs/dbraw/zinc/20/54/22/131205422.db2.gz SGLDPRDKYJNKKY-JTQLQIEISA-N 1 0 270.354 0.171 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)N2CCNC(=O)[C@H]2c2ccccc2)C1 ZINC000269211975 132132362 /nfs/dbraw/zinc/13/23/62/132132362.db2.gz CWFMOGFLJZHYAK-BFHYXJOUSA-N 1 0 287.363 0.814 50 0 CCAARO Cc1cc(N2CCC[C@H](N3CCCC3=O)C2)nc(N)[nH+]1 ZINC000092077151 135075319 /nfs/dbraw/zinc/07/53/19/135075319.db2.gz JISOWJJRKYTOFI-NSHDSACASA-N 1 0 275.356 0.958 50 0 CCAARO CC(C)[C@H]1NC(=O)[C@H]2C[N@H+](CC3CC3)CCN2C1=O ZINC000014754376 397374650 /nfs/dbraw/zinc/37/46/50/397374650.db2.gz BYVBAYDVZCSNDW-VXGBXAGGSA-N 1 0 265.357 0.064 50 0 CCAARO COCCCNC(=O)CN1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@@H]2C1 ZINC000096421819 397400038 /nfs/dbraw/zinc/40/00/38/397400038.db2.gz DLCBXIADOXVDDX-RBSFLKMASA-N 1 0 295.427 0.555 50 0 CCAARO CCOC(=O)[C@@H]1C[C@@H]([NH3+])CN1C(=O)OC(C)(C)C ZINC000039952131 285885789 /nfs/dbraw/zinc/88/57/89/285885789.db2.gz LPKYDBJTLRTCGX-BDAKNGLRSA-N 1 0 258.318 0.886 50 0 CCAARO NS(=O)(=O)c1ccc(NC(=O)C2CC[NH2+]CC2)cc1 ZINC000004207342 169944487 /nfs/dbraw/zinc/94/44/87/169944487.db2.gz YGQSPOROYDJISU-UHFFFAOYSA-N 1 0 283.353 0.272 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)[C@H]1CCOC1 ZINC000257366261 287230920 /nfs/dbraw/zinc/23/09/20/287230920.db2.gz PVHXSOOOFVCDAT-AGIUHOORSA-N 1 0 288.413 0.664 50 0 CCAARO C[C@]1([NH2+]C[C@H](O)COc2ccccc2)CCS(=O)(=O)C1 ZINC000005867344 170148614 /nfs/dbraw/zinc/14/86/14/170148614.db2.gz KSPDWLBSBVGPRG-JSGCOSHPSA-N 1 0 299.392 0.593 50 0 CCAARO Cc1ccsc1C[NH2+]CCNC(=O)c1nonc1N ZINC000008723266 170349537 /nfs/dbraw/zinc/34/95/37/170349537.db2.gz BPKYDBIVZXRGRH-UHFFFAOYSA-N 1 0 281.341 0.541 50 0 CCAARO CCCC[N@H+](CCO)CC(=O)N1CCO[C@H](C)C1 ZINC000048346954 411656295 /nfs/dbraw/zinc/65/62/95/411656295.db2.gz GYGXMHHFXFOFCH-GFCCVEGCSA-N 1 0 258.362 0.328 50 0 CCAARO CC[C@@H]1CN(C(=O)NC[C@@H]2CCCO2)CC[N@@H+]1C[C@H](C)O ZINC000108163215 411700533 /nfs/dbraw/zinc/70/05/33/411700533.db2.gz XSMIJWXVVGJOAI-MJBXVCDLSA-N 1 0 299.415 0.652 50 0 CCAARO O=C(Nc1ccn(Cc2ccccc2)n1)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000366337711 411771219 /nfs/dbraw/zinc/77/12/19/411771219.db2.gz IEKXWGWJIBAUTH-STQMWFEESA-N 1 0 286.335 0.593 50 0 CCAARO C[C@H](CCC(=O)NCc1nnc(N)s1)[NH+]1CCCC1 ZINC000426545442 411819777 /nfs/dbraw/zinc/81/97/77/411819777.db2.gz ZHFGJQIUWMAUIO-SECBINFHSA-N 1 0 283.401 1.001 50 0 CCAARO CC(C)[C@H](CNC(=O)c1[nH]nc(N)c1Cl)[NH+](C)C ZINC000534647360 411828549 /nfs/dbraw/zinc/82/85/49/411828549.db2.gz RMFXZADNFYJXGL-ZETCQYMHSA-N 1 0 273.768 0.961 50 0 CCAARO [NH3+]CCN1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000020181619 171045678 /nfs/dbraw/zinc/04/56/78/171045678.db2.gz RXALBCGFROMJDZ-UHFFFAOYSA-N 1 0 251.305 0.542 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N1CCC[C@@H]([NH3+])C1 ZINC000020256131 171110039 /nfs/dbraw/zinc/11/00/39/171110039.db2.gz DEAMTNVBUQWCSC-SECBINFHSA-N 1 0 258.347 0.138 50 0 CCAARO CCCN(C(=O)c1cnn(C)c1C)[C@@H]1CC[NH2+]C1 ZINC000037540103 173261623 /nfs/dbraw/zinc/26/16/23/173261623.db2.gz UXAQZDRYDDDRJK-LLVKDONJSA-N 1 0 250.346 0.943 50 0 CCAARO COc1ccccc1CN(C)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000038059178 174069466 /nfs/dbraw/zinc/06/94/66/174069466.db2.gz VFLQFRHXMLNJIN-RYUDHWBXSA-N 1 0 264.325 0.376 50 0 CCAARO COc1ccccc1CN(C)C(=O)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000038059180 174069482 /nfs/dbraw/zinc/06/94/82/174069482.db2.gz VFLQFRHXMLNJIN-NEPJUHHUSA-N 1 0 264.325 0.376 50 0 CCAARO C[C@H]1CN(C(=O)C2(C[NH3+])CCOCC2)C[C@H](C)O1 ZINC000044761452 175246070 /nfs/dbraw/zinc/24/60/70/175246070.db2.gz UIQCNBWIKYJLOJ-QWRGUYRKSA-N 1 0 256.346 0.378 50 0 CCAARO COc1ccc(S(=O)(=O)N2CC[C@@H](C[NH3+])C2)cc1C ZINC000050246693 175512933 /nfs/dbraw/zinc/51/29/33/175512933.db2.gz QJJAIXRSLNROEF-NSHDSACASA-N 1 0 284.381 0.973 50 0 CCAARO [NH3+]C[C@H]1CCN(S(=O)(=O)c2cc(F)cc(F)c2)C1 ZINC000050246925 175513548 /nfs/dbraw/zinc/51/35/48/175513548.db2.gz FGJFSYSIHQKDCA-MRVPVSSYSA-N 1 0 276.308 0.934 50 0 CCAARO COc1ccc(S(=O)(=O)N[C@H]2C[NH2+]CC[C@@H]2C)cc1 ZINC000071413117 176158558 /nfs/dbraw/zinc/15/85/58/176158558.db2.gz PBYYQMZFYOTTCN-GWCFXTLKSA-N 1 0 284.381 0.972 50 0 CCAARO CO[C@H]1CN(C(=O)COc2cccnc2)CC[C@H]1[NH3+] ZINC000071749407 176259564 /nfs/dbraw/zinc/25/95/64/176259564.db2.gz BOMWJGIOILWINN-NEPJUHHUSA-N 1 0 265.313 0.035 50 0 CCAARO Cn1cc([C@@H]2CCC[N@@H+]2C[C@H](O)Cn2cccn2)cn1 ZINC000071799287 176265419 /nfs/dbraw/zinc/26/54/19/176265419.db2.gz YRYQSOCCFHXMKG-KBPBESRZSA-N 1 0 275.356 0.815 50 0 CCAARO COCC[N@@H+]1CC[C@@H](NC(=O)c2ccccc2O)C1 ZINC000071886725 176290479 /nfs/dbraw/zinc/29/04/79/176290479.db2.gz ROUINTOIZGGSKA-LLVKDONJSA-N 1 0 264.325 0.843 50 0 CCAARO Cc1nc(CCNC(=O)[C@H]2C[NH2+]CCO2)sc1C ZINC000072122339 176320011 /nfs/dbraw/zinc/32/00/11/176320011.db2.gz CBEFDBOGQOKLFH-SNVBAGLBSA-N 1 0 269.370 0.407 50 0 CCAARO CN(Cc1noc2c1CCCC2)C(=O)[C@H]1C[NH2+]CCO1 ZINC000072164685 176331308 /nfs/dbraw/zinc/33/13/08/176331308.db2.gz WNHPITSYGKRTOK-CYBMUJFWSA-N 1 0 279.340 0.500 50 0 CCAARO CC(C)[N@H+](C)CC(=O)N[C@H]1CCc2nccn2C1 ZINC000072278698 176357415 /nfs/dbraw/zinc/35/74/15/176357415.db2.gz QEULKYZUXJIKIY-NSHDSACASA-N 1 0 250.346 0.654 50 0 CCAARO COC[C@@H](O)C[NH+]1CCN(Cc2ccccn2)CC1 ZINC000072406008 176397878 /nfs/dbraw/zinc/39/78/78/176397878.db2.gz MMPADAHMEPNPNU-AWEZNQCLSA-N 1 0 265.357 0.207 50 0 CCAARO O=c1[nH]c([C@@H](O)c2ccccc2)nc2c1CC[NH2+]C2 ZINC000077303587 177250708 /nfs/dbraw/zinc/25/07/08/177250708.db2.gz ROGXDKALGRJKIB-LBPRGKRZSA-N 1 0 257.293 0.497 50 0 CCAARO O[C@]1(CNCc2nc(Cc3cccs3)no2)CC[NH2+]C1 ZINC000077319958 177251537 /nfs/dbraw/zinc/25/15/37/177251537.db2.gz DAJSUNYMBBIFMD-CYBMUJFWSA-N 1 0 294.380 0.536 50 0 CCAARO OC[C@@H]1COCCN(Cc2cnc(N3CCCC3)nc2)C1 ZINC000077343574 177254863 /nfs/dbraw/zinc/25/48/63/177254863.db2.gz ZBVPNVOCRDPYKJ-CQSZACIVSA-N 1 0 292.383 0.518 50 0 CCAARO O=C(NCC1CC1)C1([NH2+]CCn2cncn2)CCCC1 ZINC000085937365 544496544 /nfs/dbraw/zinc/49/65/44/544496544.db2.gz FODWIFPELCEMBF-UHFFFAOYSA-N 1 0 277.372 0.707 50 0 CCAARO O=C(NCc1ccc2[nH]c(=O)[nH]c2c1)[C@H]1CCC[NH2+]1 ZINC000082621231 544485651 /nfs/dbraw/zinc/48/56/51/544485651.db2.gz VJVOKQUIFNGORJ-SNVBAGLBSA-N 1 0 260.297 0.224 50 0 CCAARO C[N@H+](C[C@@H](O)CN1CCOCC1)[C@H]1C=CCCC1 ZINC000083245137 544487562 /nfs/dbraw/zinc/48/75/62/544487562.db2.gz IIOAIGRWBMVIIN-UONOGXRCSA-N 1 0 254.374 0.720 50 0 CCAARO C[C@H]1C[N@H+](C)C[C@@H]1NS(=O)(=O)c1ccccc1 ZINC000084714586 544491201 /nfs/dbraw/zinc/49/12/01/544491201.db2.gz ZFXDABMAYFZMKJ-JQWIXIFHSA-N 1 0 254.355 0.915 50 0 CCAARO CCOc1cnc(C(=O)N2CC[C@H]([NH+](C)C)C2)cn1 ZINC000189111428 544788977 /nfs/dbraw/zinc/78/89/77/544788977.db2.gz JPAGMSJSNDHFKC-JTQLQIEISA-N 1 0 264.329 0.651 50 0 CCAARO Cc1cc(NCCn2cncn2)nc(N2CCOCC2)[nH+]1 ZINC000534584397 420409123 /nfs/dbraw/zinc/40/91/23/420409123.db2.gz GSULGRHVWLBCBP-UHFFFAOYSA-N 1 0 289.343 0.325 50 0 CCAARO CC(C)(C)OC(=O)N1CCC[C@@H]1CNC1=[NH+]CCN1 ZINC000069736860 275519358 /nfs/dbraw/zinc/51/93/58/275519358.db2.gz DUHDSXBJSIIRCZ-SNVBAGLBSA-N 1 0 268.361 0.935 50 0 CCAARO C[N@@H+]1CC[C@@H]2OCCN(C(=O)CCc3ccncn3)[C@H]2C1 ZINC000285991946 277150589 /nfs/dbraw/zinc/15/05/89/277150589.db2.gz YMAXXDMBXUEYDK-KBPBESRZSA-N 1 0 290.367 0.341 50 0 CCAARO COc1cccc(S(C)(=O)=O)c1N1CC[NH2+]CC1 ZINC000015443667 278019092 /nfs/dbraw/zinc/01/90/92/278019092.db2.gz IUJWLYYUUWSKMF-UHFFFAOYSA-N 1 0 270.354 0.508 50 0 CCAARO CC1(C)C[C@]2(CCO1)[NH2+]CCN1C(=O)CS[C@@H]12 ZINC000055152986 278394309 /nfs/dbraw/zinc/39/43/09/278394309.db2.gz CEZNQEDIPGJTON-PWSUYJOCSA-N 1 0 256.371 0.819 50 0 biogenic CCAARO C[C@@H]1C[NH2+]CCN1C(=O)c1n[nH]c(=O)c2ccccc21 ZINC000262021676 278837751 /nfs/dbraw/zinc/83/77/51/278837751.db2.gz MIQDZOFQMJZKDU-SECBINFHSA-N 1 0 272.308 0.357 50 0 CCAARO Cc1ncc(S(C)(=O)=O)c([C@H]2CCC[NH2+]C2)n1 ZINC000077343633 279156754 /nfs/dbraw/zinc/15/67/54/279156754.db2.gz SRHHXSZSDGHNFS-VIFPVBQESA-N 1 0 255.343 0.656 50 0 CCAARO CC(C)[C@@H]1C(=O)NCCN1C(=O)c1ccc(C[NH3+])cc1 ZINC000236622540 279938749 /nfs/dbraw/zinc/93/87/49/279938749.db2.gz WZFLFTHHPWTRIN-CYBMUJFWSA-N 1 0 275.352 0.742 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCC[C@H](C(F)(F)F)C1 ZINC000227145286 280108792 /nfs/dbraw/zinc/10/87/92/280108792.db2.gz KLWFHBOATNDZNI-YIZRAAEISA-N 1 0 266.263 0.510 50 0 CCAARO CC[C@H]1CCCC[N@@H+]1CC(=O)NCCNC(C)=O ZINC000058283242 281051797 /nfs/dbraw/zinc/05/17/97/281051797.db2.gz VXTSVIOYTMRNHG-LBPRGKRZSA-N 1 0 255.362 0.503 50 0 CCAARO CN(C)C1=NC(N(C)C)=[NH+]P(N(C)C)(N(C)C)=N1 ZINC000004953348 289062430 /nfs/dbraw/zinc/06/24/30/289062430.db2.gz DYXFIQVHWHJTNQ-UHFFFAOYSA-N 1 0 273.325 0.905 50 0 CCAARO NC(=O)NC[C@H]1CCCCN1C(=O)[C@@H]1CCC[NH2+]C1 ZINC000157404585 295083805 /nfs/dbraw/zinc/08/38/05/295083805.db2.gz ALJPWPHQKGKCFV-GHMZBOCLSA-N 1 0 268.361 0.035 50 0 CCAARO Cc1nn(C)c(C)c1S(=O)(=O)N[C@@H](C[NH3+])CC(C)C ZINC000111372926 302749059 /nfs/dbraw/zinc/74/90/59/302749059.db2.gz RYVUAZUXEOECIC-LLVKDONJSA-N 1 0 288.417 0.689 50 0 CCAARO CCOC(=O)N1CC[C@@H]([NH2+]CCn2ccnn2)C1 ZINC000534581160 328311753 /nfs/dbraw/zinc/31/17/53/328311753.db2.gz ZIOHNRQURFNCFX-SNVBAGLBSA-N 1 0 253.306 0.099 50 0 CCAARO NC(=O)c1cccnc1N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534585542 328315219 /nfs/dbraw/zinc/31/52/19/328315219.db2.gz WTWSQFANPVXFIT-RYUDHWBXSA-N 1 0 276.340 0.456 50 0 CCAARO C[C@H](CCNC(=O)c1cncn1C)[NH+]1CCN(C)CC1 ZINC000534586320 328315609 /nfs/dbraw/zinc/31/56/09/328315609.db2.gz NCIZICFBLDUUIB-GFCCVEGCSA-N 1 0 279.388 0.176 50 0 CCAARO CC[NH+](CC)CC1(NS(=O)(=O)c2cn[nH]c2)CC1 ZINC000534592808 328318806 /nfs/dbraw/zinc/31/88/06/328318806.db2.gz MZIHZKUQMRBYIU-UHFFFAOYSA-N 1 0 272.374 0.562 50 0 CCAARO [NH3+]C[C@@H]1CCN(Cc2nc(C(F)(F)F)no2)C1 ZINC000534648618 328343669 /nfs/dbraw/zinc/34/36/69/328343669.db2.gz JIKGLVFYEFBOSZ-LURJTMIESA-N 1 0 250.224 0.869 50 0 CCAARO O=C(N[C@@H]1C[NH2+]C[C@H]1O)c1cccc(OC(F)F)c1 ZINC000534667454 328345810 /nfs/dbraw/zinc/34/58/10/328345810.db2.gz XZDIFDDVQAMPKZ-NXEZZACHSA-N 1 0 272.251 0.351 50 0 CCAARO Cc1ccc(S(=O)(=O)NC[C@]2(O)CCC[NH2+]C2)s1 ZINC000534662656 328350289 /nfs/dbraw/zinc/35/02/89/328350289.db2.gz SXDAUUSRYHLYOJ-NSHDSACASA-N 1 0 290.410 0.449 50 0 CCAARO O=C([C@H]1CCC[NH2+]1)N1CCC([C@H](O)C(F)(F)F)CC1 ZINC000195554392 327163441 /nfs/dbraw/zinc/16/34/41/327163441.db2.gz AGQLRGJTNKELIU-ZJUUUORDSA-N 1 0 280.290 0.900 50 0 CCAARO CC(C)c1cc(C(=O)N(C)[C@H]2CC[NH2+]C2)n(C)n1 ZINC000179115631 519831294 /nfs/dbraw/zinc/83/12/94/519831294.db2.gz CGFFOZNUSVUWRR-JTQLQIEISA-N 1 0 250.346 0.977 50 0 CCAARO C[NH2+]C[C@@H]1CCCN(C(=O)/C=C/c2ccnn2C)C1 ZINC000159060835 522042673 /nfs/dbraw/zinc/04/26/73/522042673.db2.gz JYQONSOLWUXNDP-FYJFLYSWSA-N 1 0 262.357 0.891 50 0 CCAARO CO[C@@H]1CS(=O)(=O)C[C@H]1[NH2+]C1Cc2ccccc2C1 ZINC000668507840 545179528 /nfs/dbraw/zinc/17/95/28/545179528.db2.gz IKKOMLVWVJFMSJ-ZIAGYGMSSA-N 1 0 281.377 0.555 50 0 CCAARO CCO[C@H]1C[N@H+](Cc2cccc3nonc32)C[C@@H]1O ZINC000223888260 528063118 /nfs/dbraw/zinc/06/31/18/528063118.db2.gz DBXQYQWBESSQFE-RYUDHWBXSA-N 1 0 263.297 0.804 50 0 CCAARO O[C@H]1CN(Cc2cncs2)C[C@@H]1[NH+]1CCCC1 ZINC000670436329 545234976 /nfs/dbraw/zinc/23/49/76/545234976.db2.gz BDNVPBLCBPDNAG-RYUDHWBXSA-N 1 0 253.371 0.784 50 0 CCAARO OCC[C@H]1CN(c2ncc(F)cn2)CC[N@@H+]1CC1CC1 ZINC000670448484 545235934 /nfs/dbraw/zinc/23/59/34/545235934.db2.gz NGPDIWPJSNQLEH-ZDUSSCGKSA-N 1 0 280.347 0.899 50 0 CCAARO C[N@H+](CCCn1cccn1)[C@H]1CCNC(=O)CC1 ZINC000670453690 545236056 /nfs/dbraw/zinc/23/60/56/545236056.db2.gz PJNRNYNLYBRNML-GFCCVEGCSA-N 1 0 250.346 0.874 50 0 CCAARO CC(C)O[C@H]1CN(C(=O)C[NH+]2CCCCCC2)C[C@@H]1O ZINC000670457707 545236321 /nfs/dbraw/zinc/23/63/21/545236321.db2.gz NJZLHOTWTCOOBH-KBPBESRZSA-N 1 0 284.400 0.859 50 0 CCAARO COC[C@H](C)NC(=O)C1CC[NH+](CCn2cnnc2)CC1 ZINC000670468377 545236893 /nfs/dbraw/zinc/23/68/93/545236893.db2.gz VWLLKCQSBWBAST-LBPRGKRZSA-N 1 0 295.387 0.141 50 0 CCAARO CO[C@H]1C[N@H+](CCC(=O)NCc2cccs2)C[C@@H]1O ZINC000670470637 545237274 /nfs/dbraw/zinc/23/72/74/545237274.db2.gz QQJOKQCLACCYQG-RYUDHWBXSA-N 1 0 284.381 0.446 50 0 CCAARO C1CC1c1noc([C@@H]2CN(C3C[NH2+]C3)CCO2)n1 ZINC000685944696 545870954 /nfs/dbraw/zinc/87/09/54/545870954.db2.gz QONBRCXPXNJFMT-JTQLQIEISA-N 1 0 250.302 0.292 50 0 CCAARO CC[C@H](C(N)=O)[N@@H+]1CCC[C@H]1[C@H]1CCCN1C(C)=O ZINC000257365332 567927723 /nfs/dbraw/zinc/92/77/23/567927723.db2.gz LNAPRRBTQWBTNU-UPJWGTAASA-N 1 0 267.373 0.726 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@@H+]1CCCC[C@H]1Cn1cncn1 ZINC000257365017 567928023 /nfs/dbraw/zinc/92/80/23/567928023.db2.gz GQVDGXQFSSEUNY-UONOGXRCSA-N 1 0 290.371 0.390 50 0 CCAARO CC[C@@H](O)CN1CCN(C(=O)[C@]2(C)CCC[NH2+]C2)CC1 ZINC000888096419 615541077 /nfs/dbraw/zinc/54/10/77/615541077.db2.gz UTLSGZHYRWTZIA-UKRRQHHQSA-N 1 0 283.416 0.291 50 0 CCAARO CCn1ncnc1CNCC[N@@H+]1CCCC[C@H]1CO ZINC000952972494 615736905 /nfs/dbraw/zinc/73/69/05/615736905.db2.gz UXPRFQBKJIHWME-LBPRGKRZSA-N 1 0 267.377 0.234 50 0 CCAARO CN(C)c1ccnc(C(=O)NCC[C@H]2CSCC[NH2+]2)c1 ZINC000888095891 616026167 /nfs/dbraw/zinc/02/61/67/616026167.db2.gz DQNCMYLBJALXIN-NSHDSACASA-N 1 0 294.424 0.973 50 0 CCAARO O[C@H]1C[N@@H+](C2Cc3ccccc3C2)C[C@@H]1N1CCOCC1 ZINC000022926016 622710592 /nfs/dbraw/zinc/71/05/92/622710592.db2.gz KSMWJRIEQOAWEU-IRXDYDNUSA-N 1 0 288.391 0.531 50 0 CCAARO C[NH+](C)[C@@H]1CCN(CC(=O)NCc2[nH]nc3c2CCC3)C1 ZINC000299762800 625660927 /nfs/dbraw/zinc/66/09/27/625660927.db2.gz YFRJJSFJLNUXEU-LLVKDONJSA-N 1 0 291.399 0.151 50 0 CCAARO C[C@@H](c1ccon1)N(C)C(=O)[C@@H]1CCC[N@H+](CC(N)=O)C1 ZINC000952964299 649613202 /nfs/dbraw/zinc/61/32/02/649613202.db2.gz PDCJEIQGSZOQMR-WDEREUQCSA-N 1 0 294.355 0.391 50 0 CCAARO Cc1n[nH]c(C)c1C[NH2+]CCN1CCCC[C@@H]1CO ZINC000952970579 649613314 /nfs/dbraw/zinc/61/33/14/649613314.db2.gz AUYPGJBEDPGIOT-CYBMUJFWSA-N 1 0 266.389 0.963 50 0 CCAARO COCC[N@@H+]1CCC[C@H](C(=O)NCCc2ncc[nH]2)C1 ZINC000426497535 812838495 /nfs/dbraw/zinc/83/84/95/812838495.db2.gz YAIBAISWYRQAFS-LBPRGKRZSA-N 1 0 280.372 0.427 50 0 CCAARO COc1ccnc(CSc2nnc(C[NH3+])n2C)c1 ZINC000426622908 812928104 /nfs/dbraw/zinc/92/81/04/812928104.db2.gz IMAZIJALFIKOIC-UHFFFAOYSA-N 1 0 265.342 0.970 50 0 CCAARO COc1ccc(CN2CCO[C@@H](CC[NH3+])C2)cn1 ZINC000426623366 812930159 /nfs/dbraw/zinc/93/01/59/812930159.db2.gz UTSOVCDNGYTWQD-LBPRGKRZSA-N 1 0 251.330 0.640 50 0 CCAARO CC(C)[C@@H](CNC(=O)CCS(C)(=O)=O)[NH+]1CCCC1 ZINC000820696207 821451459 /nfs/dbraw/zinc/45/14/59/821451459.db2.gz AJZOUAVIBRKELC-GFCCVEGCSA-N 1 0 290.429 0.658 50 0 CCAARO CC[N@@H+]1CCCC[C@@H]1CNC(=O)CCCS(N)(=O)=O ZINC000823113172 821506490 /nfs/dbraw/zinc/50/64/90/821506490.db2.gz DRAJHYXYOCRKBM-LLVKDONJSA-N 1 0 291.417 0.046 50 0 CCAARO Cc1c[nH]c([C@H](C)NC(=O)CN2CCC[N@H+](C)CC2)n1 ZINC000823778337 821537693 /nfs/dbraw/zinc/53/76/93/821537693.db2.gz DWHDEPKFZAZLPN-LBPRGKRZSA-N 1 0 279.388 0.533 50 0 CCAARO CO[C@H]1COCC[C@@H]1NC(=O)CCC[NH+]1CCCC1 ZINC000824506843 821635377 /nfs/dbraw/zinc/63/53/77/821635377.db2.gz TVIKOZMABWCIMX-STQMWFEESA-N 1 0 270.373 0.783 50 0 CCAARO CS(=O)(=O)N1CCCO[C@@H](C[NH+]2CCCCC2)C1 ZINC000824864469 821639272 /nfs/dbraw/zinc/63/92/72/821639272.db2.gz PCYKZEDRILJZOI-LBPRGKRZSA-N 1 0 276.402 0.523 50 0 CCAARO C[C@H](C[NH+]1CCOCC1)C(=O)NCc1csc(N)n1 ZINC000827627175 821686227 /nfs/dbraw/zinc/68/62/27/821686227.db2.gz MVPKMTKRCCHNHF-SECBINFHSA-N 1 0 284.385 0.310 50 0 CCAARO Cc1nnnn1CCC(=O)NCC(C)(C)[NH+]1CCCC1 ZINC000827822315 821697014 /nfs/dbraw/zinc/69/70/14/821697014.db2.gz GNROZBFBZWBBIM-UHFFFAOYSA-N 1 0 280.376 0.362 50 0 CCAARO OC[C@@]1(O)CCN(C2CC[NH+](C3CCCC3)CC2)C1 ZINC000828697654 821807698 /nfs/dbraw/zinc/80/76/98/821807698.db2.gz PYUZGVKCXCXJOY-OAHLLOKOSA-N 1 0 268.401 0.823 50 0 CCAARO C[NH+]1CCC(N2CC[C@H](CO)[C@H](NC(=O)C3CC3)C2)CC1 ZINC000581799411 822278259 /nfs/dbraw/zinc/27/82/59/822278259.db2.gz ZRMYYZJQILONRQ-UKRRQHHQSA-N 1 0 295.427 0.290 50 0 CCAARO O=C(N[C@@H]1C[N@H+](C2CCC2)CC[C@@H]1CO)C1CC1 ZINC000581799239 822278831 /nfs/dbraw/zinc/27/88/31/822278831.db2.gz NBUIKJFWWQHYJT-DGCLKSJQSA-N 1 0 252.358 0.748 50 0 CCAARO C[C@H]1[C@@H]([NH+](C)C)CCN1Cc1nnnn1C(C)(C)C ZINC000585116308 839606105 /nfs/dbraw/zinc/60/61/05/839606105.db2.gz PYRDJNYYBVYUSO-QWRGUYRKSA-N 1 0 266.393 0.953 50 0 CCAARO CCCN1CCN(C(=O)[C@H]2CCCCC[N@@H+]2C)CC1=O ZINC000952872615 841578656 /nfs/dbraw/zinc/57/86/56/841578656.db2.gz SCMCJXXDHVFUJX-CYBMUJFWSA-N 1 0 281.400 0.942 50 0 CCAARO CC(C)C[N@@H+]1CCC[C@H]1C(=O)N1CCN(C2CC2)C(=O)C1 ZINC000952877758 841581628 /nfs/dbraw/zinc/58/16/28/841581628.db2.gz VBNCRMMSDAHYLZ-AWEZNQCLSA-N 1 0 293.411 0.940 50 0 CCAARO OCc1ccc2c(c1)CN(C[C@@]1(O)CC[NH2+]C1)CCO2 ZINC000077386168 854767358 /nfs/dbraw/zinc/76/73/58/854767358.db2.gz UAOMRSSRNRRQTN-OAHLLOKOSA-N 1 0 278.352 0.098 50 0 CCAARO CC(=O)NC(C)(C)C[C@@H](C)[NH2+]CCc1nc(N)n[nH]1 ZINC001506407243 894847747 /nfs/dbraw/zinc/84/77/47/894847747.db2.gz PYEBZHBOWMVNFM-MRVPVSSYSA-N 1 0 268.365 0.212 50 0 CCAARO Cc1ccc(C)c(CC(=O)N2CCN(C)C[C@H]2C[NH3+])c1 ZINC000124345859 187133978 /nfs/dbraw/zinc/13/39/78/187133978.db2.gz ZWEDTTLBUBVQFJ-OAHLLOKOSA-N 1 0 275.396 0.947 50 0 CCAARO Cc1ccc(C(=O)N2CC[NH2+][C@H](C)C2)cc1S(N)(=O)=O ZINC000188464286 230395945 /nfs/dbraw/zinc/39/59/45/230395945.db2.gz FDCJHDQVIJXPSL-SNVBAGLBSA-N 1 0 297.380 0.076 50 0 CCAARO Cc1nc(C)c(C)c(N2CCN3CC[N@@H+](C)C[C@@H]3C2)n1 ZINC000091651471 349472184 /nfs/dbraw/zinc/47/21/84/349472184.db2.gz PDAGTAXHIKHDOX-CQSZACIVSA-N 1 0 275.400 0.838 50 0 CCAARO CC(C)NC(=O)NC(=O)[C@H](C)[NH2+][C@H](C)c1cn[nH]c1 ZINC000095941508 185036631 /nfs/dbraw/zinc/03/66/31/185036631.db2.gz NCRAIOFITSZWPM-BDAKNGLRSA-N 1 0 267.333 0.683 50 0 CCAARO C[NH+](C)CCOCCNC(=O)NC[C@@H]1CCCO1 ZINC000095945721 185038502 /nfs/dbraw/zinc/03/85/02/185038502.db2.gz IZLIMPQLHVXHDE-NSHDSACASA-N 1 0 259.350 0.043 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)c2ccc(F)cc2F)C[C@H]1CO ZINC000253413796 352533818 /nfs/dbraw/zinc/53/38/18/352533818.db2.gz VRQUAMSETQJNNE-TVQRCGJNSA-N 1 0 284.306 0.959 50 0 CCAARO [NH3+]C[C@H]1CC[C@@H](C(=O)N[C@H]2COc3ccccc32)O1 ZINC000094572266 349570059 /nfs/dbraw/zinc/57/00/59/349570059.db2.gz PDSMYCLWNKXJTH-CDMKHQONSA-N 1 0 262.309 0.743 50 0 CCAARO O[C@]12CC[NH2+]C[C@H]1CN(c1ccncc1F)CC2 ZINC000095354478 349602347 /nfs/dbraw/zinc/60/23/47/349602347.db2.gz NHXZCELVMYCDKP-GWCFXTLKSA-N 1 0 251.305 0.771 50 0 CCAARO C[C@@H]1CN(C(=O)c2coc(CN3CCOCC3)c2)CC[NH2+]1 ZINC000095365839 349602838 /nfs/dbraw/zinc/60/28/38/349602838.db2.gz SUXSQXLVYKZDGC-GFCCVEGCSA-N 1 0 293.367 0.546 50 0 CCAARO CC(C)[N@@H+]1CCC[C@@H](C(=O)NCCCn2ccnn2)C1 ZINC000095365390 349602952 /nfs/dbraw/zinc/60/29/52/349602952.db2.gz ORJVMCURCLCQGJ-CYBMUJFWSA-N 1 0 279.388 0.905 50 0 CCAARO CCc1[nH+]c(N)nc(N2CC(N3CCOCC3)C2)c1C ZINC000095357305 349603156 /nfs/dbraw/zinc/60/31/56/349603156.db2.gz NEPSEDHNWUEDHH-UHFFFAOYSA-N 1 0 277.372 0.450 50 0 CCAARO OCc1ccnc(N2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)c1 ZINC000095388995 349606245 /nfs/dbraw/zinc/60/62/45/349606245.db2.gz BQHPETPRZCDTIT-JSGCOSHPSA-N 1 0 263.341 0.125 50 0 CCAARO CNC(=O)CC[N@H+](C)[C@H](C)C(=O)NCCc1ccccc1 ZINC000095397355 349606946 /nfs/dbraw/zinc/60/69/46/349606946.db2.gz ZYTTVFLDXWIKAX-CYBMUJFWSA-N 1 0 291.395 0.802 50 0 CCAARO CC(C)(C)[C@H]([NH3+])C(=O)N1CCN(C(=O)c2ccco2)CC1 ZINC000095427941 349609970 /nfs/dbraw/zinc/60/99/70/349609970.db2.gz ADVCJLIYWKCAAR-GFCCVEGCSA-N 1 0 293.367 0.937 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)OCc2ccccc2)C[C@H]1O ZINC000095496228 349615028 /nfs/dbraw/zinc/61/50/28/349615028.db2.gz IRKGMFWANMCSOS-VXGBXAGGSA-N 1 0 250.298 0.717 50 0 CCAARO CN(C[C@@H](O)CN1CC[NH+](C)CC1)c1ncccc1F ZINC000097104609 349627552 /nfs/dbraw/zinc/62/75/52/349627552.db2.gz BFAFRAYVNPGDKM-GFCCVEGCSA-N 1 0 282.363 0.265 50 0 CCAARO COC(=O)[C@@]12CCC[C@@H]1C[N@H+](CC(=O)NC1CC1)C2 ZINC000097082985 349626816 /nfs/dbraw/zinc/62/68/16/349626816.db2.gz OJARMSNEUAHLQN-QMTHXVAHSA-N 1 0 266.341 0.540 50 0 CCAARO COC(=O)C1(C[NH2+]Cc2ccnn2C)CCOCC1 ZINC000097108636 349628934 /nfs/dbraw/zinc/62/89/34/349628934.db2.gz RNDOECLIXICJTM-UHFFFAOYSA-N 1 0 267.329 0.480 50 0 CCAARO [NH3+]CCCNS(=O)(=O)c1cc(F)c(F)c(F)c1 ZINC000097229289 349635938 /nfs/dbraw/zinc/63/59/38/349635938.db2.gz CUDVZPVECBUBMW-UHFFFAOYSA-N 1 0 268.260 0.731 50 0 CCAARO C[C@H]1C[NH2+]CCN1C(=O)c1cn(-c2ccccc2)nn1 ZINC000125644820 187194682 /nfs/dbraw/zinc/19/46/82/187194682.db2.gz IOMQJUOKKCJDQS-NSHDSACASA-N 1 0 271.324 0.701 50 0 CCAARO C[NH+](C)CCNc1c(=O)c(=O)c1NCc1cccnc1 ZINC000101699348 349668462 /nfs/dbraw/zinc/66/84/62/349668462.db2.gz SLQAXLGZCBGWRR-UHFFFAOYSA-N 1 0 274.324 0.263 50 0 CCAARO C[NH+](C)[C@@H]1CN(C(=O)Cc2ccccc2)C[C@H]1CO ZINC000253408387 352534204 /nfs/dbraw/zinc/53/42/04/352534204.db2.gz KRCJFHVLOPXZGD-UONOGXRCSA-N 1 0 262.353 0.610 50 0 CCAARO CSc1cncc(N2CC[NH+](CCCO)CC2)n1 ZINC000131988323 136389287 /nfs/dbraw/zinc/38/92/87/136389287.db2.gz YBBFALIBHDSXIH-UHFFFAOYSA-N 1 0 268.386 0.703 50 0 CCAARO COC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)OC(C)(C)C ZINC000097757388 185661815 /nfs/dbraw/zinc/66/18/15/185661815.db2.gz SQXMHHJVEHPDJY-MRVPVSSYSA-N 1 0 288.348 0.316 50 0 CCAARO Cc1ccc(OC[C@@H](O)C[NH+](CCO)CCO)cc1C ZINC000002940546 347974877 /nfs/dbraw/zinc/97/48/77/347974877.db2.gz DKXMDEQVOHMKNG-AWEZNQCLSA-N 1 0 283.368 0.330 50 0 CCAARO CSc1nnc(-c2cc[n+](C)cc2)n1CCO ZINC000000353156 347944770 /nfs/dbraw/zinc/94/47/70/347944770.db2.gz QJEHHFXMPBQMRN-UHFFFAOYSA-N 1 0 251.335 0.484 50 0 CCAARO C[C@H]1CCCN(C(=O)CSc2nc(N)cc(N)[nH+]2)C1 ZINC000000417996 347947598 /nfs/dbraw/zinc/94/75/98/347947598.db2.gz BSSJHIFMUOJUSI-QMMMGPOBSA-N 1 0 281.385 0.992 50 0 CCAARO COC(=O)c1sccc1S(=O)(=O)N1CCNCC1 ZINC000012651965 348020413 /nfs/dbraw/zinc/02/04/13/348020413.db2.gz OXJRZGREVONVSQ-UHFFFAOYSA-N 1 0 290.366 0.129 50 0 CCAARO C[N@@H+]1CCCN([C@@H]2CC(=O)N(c3ccccc3)C2=O)CC1 ZINC000019830968 348070785 /nfs/dbraw/zinc/07/07/85/348070785.db2.gz NGANAPMADUZCKP-CQSZACIVSA-N 1 0 287.363 0.956 50 0 CCAARO COCCOC[C@@H](O)C[NH+]1CCN(c2ccccc2)CC1 ZINC000019878553 348073323 /nfs/dbraw/zinc/07/33/23/348073323.db2.gz SOZFPFXJULOGEF-INIZCTEOSA-N 1 0 294.395 0.833 50 0 CCAARO C[C@@H]1CCC[N@H+](CC(=O)N2CCC(C(N)=O)CC2)C1 ZINC000030921168 348121970 /nfs/dbraw/zinc/12/19/70/348121970.db2.gz RZEXAVIIVGBYAN-LLVKDONJSA-N 1 0 267.373 0.442 50 0 CCAARO O=C(NCC[N@@H+]1CCc2ccccc2C1)c1ccc(=O)[nH]n1 ZINC000031337257 348124572 /nfs/dbraw/zinc/12/45/72/348124572.db2.gz NAUAFBWPPPEMPH-UHFFFAOYSA-N 1 0 298.346 0.970 50 0 CCAARO CC(C)[C@@H]([NH3+])C(=O)Nc1ccc(S(C)(=O)=O)nc1 ZINC000037008349 348177821 /nfs/dbraw/zinc/17/78/21/348177821.db2.gz OTFOWRYDMHWORB-SNVBAGLBSA-N 1 0 271.342 0.407 50 0 CCAARO [NH3+]C[C@H](O)COc1ccc(I)cc1 ZINC000036904113 348173675 /nfs/dbraw/zinc/17/36/75/348173675.db2.gz JKYZIVQQARAEFL-QMMMGPOBSA-N 1 0 293.104 0.990 50 0 CCAARO CN(CCOc1ccc(Cl)cc1)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037799230 348205158 /nfs/dbraw/zinc/20/51/58/348205158.db2.gz PXHYSOSCUYXWHK-DGCLKSJQSA-N 1 0 298.770 0.900 50 0 CCAARO O=C([C@@H]1C[C@H](O)C[NH2+]1)N1CCN(Cc2cccs2)CC1 ZINC000037800864 348205380 /nfs/dbraw/zinc/20/53/80/348205380.db2.gz HBWPNZVPYXZKCH-AAEUAGOBSA-N 1 0 295.408 0.115 50 0 CCAARO O=C([C@H]1CCC[NH2+]1)N1CCN(Cc2cccnc2)CC1 ZINC000037818437 348210153 /nfs/dbraw/zinc/21/01/53/348210153.db2.gz GKYJISXEGKBJGV-CQSZACIVSA-N 1 0 274.368 0.478 50 0 CCAARO Cc1nc2ccccc2n1CCNC(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000040828718 348244239 /nfs/dbraw/zinc/24/42/39/348244239.db2.gz VTOMPDDKERYYJC-AAEUAGOBSA-N 1 0 288.351 0.184 50 0 CCAARO O=C(NCCCC[NH+]1CCOCC1)c1ccccn1 ZINC000041567374 348255903 /nfs/dbraw/zinc/25/59/03/348255903.db2.gz QGNBIOAVWYIHMA-UHFFFAOYSA-N 1 0 263.341 0.924 50 0 CCAARO Cc1cc(CN2CC[N@@H+](C(C)C)[C@H](CCO)C2)[nH]n1 ZINC000039455179 348229648 /nfs/dbraw/zinc/22/96/48/348229648.db2.gz XXCOHFAVFDAFDF-CQSZACIVSA-N 1 0 266.389 0.995 50 0 CCAARO O=C1c2ccccc2C(=O)N1CC[NH+]1CCC(O)CC1 ZINC000042367065 348276526 /nfs/dbraw/zinc/27/65/26/348276526.db2.gz HXANTTQCFUDSOY-UHFFFAOYSA-N 1 0 274.320 0.739 50 0 CCAARO C[C@H](CNC(=O)C1=NN(C)C(=O)CC1)[NH+]1CCCC1 ZINC000042505855 348283225 /nfs/dbraw/zinc/28/32/25/348283225.db2.gz HSHTZOOQACCYQS-SNVBAGLBSA-N 1 0 266.345 0.195 50 0 CCAARO CCc1nnsc1C(=O)N1CCC[C@H]([NH2+]C)C1 ZINC000087455564 179427752 /nfs/dbraw/zinc/42/77/52/179427752.db2.gz QKVAKEIWYQCSEF-QMMMGPOBSA-N 1 0 254.359 0.925 50 0 CCAARO COc1ccccc1CN1CCN(C(=O)C[NH3+])CC1 ZINC000049854078 348460167 /nfs/dbraw/zinc/46/01/67/348460167.db2.gz QUDGUINCAZVFIF-UHFFFAOYSA-N 1 0 263.341 0.298 50 0 CCAARO Cc1nn(CC(=O)N2CC[NH2+]CC2)c(C)c1Cl ZINC000050200582 348469714 /nfs/dbraw/zinc/46/97/14/348469714.db2.gz YLJKONZLMIPZCM-UHFFFAOYSA-N 1 0 256.737 0.585 50 0 CCAARO [NH3+]C[C@H]1CCN(S(=O)(=O)c2ccc(F)cc2)C1 ZINC000050246416 348471897 /nfs/dbraw/zinc/47/18/97/348471897.db2.gz IVQOQUKEGSHIDZ-SECBINFHSA-N 1 0 258.318 0.795 50 0 CCAARO Cc1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C2)cc1F ZINC000052093412 348504157 /nfs/dbraw/zinc/50/41/57/348504157.db2.gz WUDGIFMRWZURBB-VIFPVBQESA-N 1 0 258.318 0.774 50 0 CCAARO CCOc1ccc(S(=O)(=O)N[C@H]2CC[NH2+]C2)cc1 ZINC000052093561 348504203 /nfs/dbraw/zinc/50/42/03/348504203.db2.gz HYPJBNJQAADRTR-JTQLQIEISA-N 1 0 270.354 0.726 50 0 CCAARO CC(=O)N1CCC[C@H](C(=O)NC[C@@H](C2CC2)[NH+](C)C)C1 ZINC000055719100 348580102 /nfs/dbraw/zinc/58/01/02/348580102.db2.gz AGGPGOYFIKFZQQ-KBPBESRZSA-N 1 0 281.400 0.701 50 0 CCAARO C[NH2+]CCCNCc1ccc2c(c1)n(C)c(=O)n2C ZINC000057364354 348608317 /nfs/dbraw/zinc/60/83/17/348608317.db2.gz GUKLMWKCSQNGBP-UHFFFAOYSA-N 1 0 262.357 0.576 50 0 CCAARO Cc1nn(C)c(N(C)C)c1CNCc1nncn1C ZINC000058404226 348626859 /nfs/dbraw/zinc/62/68/59/348626859.db2.gz RXWBICAOXXCNIZ-UHFFFAOYSA-N 1 0 263.349 0.213 50 0 CCAARO Cc1cc(C(=O)NCC[NH+]2CCCCC2)n(C)n1 ZINC000065412497 348714657 /nfs/dbraw/zinc/71/46/57/348714657.db2.gz OBWKBVCTFCHFKP-UHFFFAOYSA-N 1 0 250.346 0.944 50 0 CCAARO CN1CC[C@H](C(=O)N2CCCC[C@@H]2C[NH+](C)C)CC1=O ZINC000065467055 348718415 /nfs/dbraw/zinc/71/84/15/348718415.db2.gz BLQGMVFOERCOEM-QWHCGFSZSA-N 1 0 281.400 0.798 50 0 CCAARO C[N@@H+](Cc1ccccc1-n1cccn1)C[C@@H](O)CO ZINC000065491466 348719836 /nfs/dbraw/zinc/71/98/36/348719836.db2.gz GHQWSHZJUHRJBJ-CYBMUJFWSA-N 1 0 261.325 0.657 50 0 CCAARO CC(C)(C)CC[NH+]1CCN(C(=O)c2cn[nH]n2)CC1 ZINC000065517221 348720587 /nfs/dbraw/zinc/72/05/87/348720587.db2.gz FGKPGPOCZHLGIF-UHFFFAOYSA-N 1 0 265.361 0.999 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)c2cc(F)c(F)c(F)c2)CCO1 ZINC000063003866 348675264 /nfs/dbraw/zinc/67/52/64/348675264.db2.gz UFKWKPVBNPMGIN-MRVPVSSYSA-N 1 0 274.242 0.904 50 0 CCAARO CCOC(=O)c1n[nH]cc1CN1[C@@H]2CC[C@H]1C[NH2+]CC2 ZINC000067677047 348781323 /nfs/dbraw/zinc/78/13/23/348781323.db2.gz KCGVPBDMJYQKEP-NEPJUHHUSA-N 1 0 278.356 0.913 50 0 CCAARO NC(=O)[C@@H]1CCC[N@H+](CCCNC(=O)c2cc[nH]c2)C1 ZINC000068333338 348807269 /nfs/dbraw/zinc/80/72/69/348807269.db2.gz PPYQUYYXAALQNX-GFCCVEGCSA-N 1 0 278.356 0.332 50 0 CCAARO CCNC(=O)NC(=O)[C@H](C)[NH+]1CCC(C2OCCO2)CC1 ZINC000069260874 348838714 /nfs/dbraw/zinc/83/87/14/348838714.db2.gz YAYAMGPHDOBYGZ-JTQLQIEISA-N 1 0 299.371 0.306 50 0 CCAARO CCNC(=O)NC(=O)[C@H](C)[N@@H+]1CCC[C@H](C2OCCO2)C1 ZINC000069421085 348844915 /nfs/dbraw/zinc/84/49/15/348844915.db2.gz SUGWMSIEYPCKIV-QWRGUYRKSA-N 1 0 299.371 0.306 50 0 CCAARO NS(=O)(=O)NC[C@@H]1CCC[N@H+](CCc2ccccc2)C1 ZINC000069652720 348856587 /nfs/dbraw/zinc/85/65/87/348856587.db2.gz YFHDDTUBSPGPJW-AWEZNQCLSA-N 1 0 297.424 0.734 50 0 CCAARO Cn1cc(C[N@@H+]2CCC[C@H](Cn3cncn3)C2)cn1 ZINC000069662640 348857763 /nfs/dbraw/zinc/85/77/63/348857763.db2.gz MXBOIXQSQRTCQQ-LBPRGKRZSA-N 1 0 260.345 0.924 50 0 CCAARO CCOCC[N@@H+]1CCN([C@@H]2CCOC2=O)C[C@H]1CC ZINC000069819209 348862514 /nfs/dbraw/zinc/86/25/14/348862514.db2.gz WQVPUQWRHAFZTK-CHWSQXEVSA-N 1 0 270.373 0.735 50 0 CCAARO CCCNC(=O)CNC(=O)[C@@H]1CC12CC[NH2+]CC2 ZINC000070252415 348881732 /nfs/dbraw/zinc/88/17/32/348881732.db2.gz AZAVAORVZMYTFQ-JTQLQIEISA-N 1 0 253.346 0.019 50 0 CCAARO Cc1noc([C@@H](C)Sc2nnnn2CC[NH+](C)C)n1 ZINC000071796290 348911676 /nfs/dbraw/zinc/91/16/76/348911676.db2.gz ZUOZJXZURGGGEP-SSDOTTSWSA-N 1 0 283.361 0.779 50 0 CCAARO C[C@@H]1C[N@H+](CCCO)CCN1Cc1nccn1C ZINC000072267411 348917493 /nfs/dbraw/zinc/91/74/93/348917493.db2.gz NASPXJICANGURO-GFCCVEGCSA-N 1 0 252.362 0.309 50 0 CCAARO CCN1CCO[C@H](C[NH2+]CCC(=O)Nc2cc(C)on2)C1 ZINC000072268769 348918093 /nfs/dbraw/zinc/91/80/93/348918093.db2.gz XLYPZPQSRHEUBQ-GFCCVEGCSA-N 1 0 296.371 0.622 50 0 CCAARO C[NH2+]CCC(=O)N[C@@H](C)c1ccc2c(c1)NC(=O)CO2 ZINC000076445556 349083978 /nfs/dbraw/zinc/08/39/78/349083978.db2.gz PCXXUCNQALQGDW-VIFPVBQESA-N 1 0 277.324 0.804 50 0 CCAARO [NH3+][C@@H](CO)C(=O)N1CCN(c2ccc3ccccc3c2)CC1 ZINC000077489386 349111477 /nfs/dbraw/zinc/11/14/77/349111477.db2.gz JUXLKNUYASCSJN-INIZCTEOSA-N 1 0 299.374 0.808 50 0 CCAARO CN1C[C@@H]([NH2+][C@@H]2CCN(CC(F)(F)F)C2)CCC1=O ZINC000089374913 179774469 /nfs/dbraw/zinc/77/44/69/179774469.db2.gz ORARMQQAROKXDE-VHSXEESVSA-N 1 0 279.306 0.833 50 0 CCAARO C[C@@H]1C[C@@H](NS(N)(=O)=O)CC[N@@H+]1Cc1ccccc1 ZINC000080275879 349206964 /nfs/dbraw/zinc/20/69/64/349206964.db2.gz UDNYGHPUBAXJLE-YPMHNXCESA-N 1 0 283.397 0.833 50 0 CCAARO [NH3+][C@@H]1CCCCN(c2cc(N3CCC(O)CC3)ncn2)C1 ZINC000082121646 349291179 /nfs/dbraw/zinc/29/11/79/349291179.db2.gz AAJCADLZWMXSFS-GFCCVEGCSA-N 1 0 291.399 0.755 50 0 CCAARO Cc1nn(C)c(C)c1CCC(=O)N1C[C@H]2CC[C@@H](C1)[NH2+]2 ZINC000082161695 349291943 /nfs/dbraw/zinc/29/19/43/349291943.db2.gz BECMBJHTXVWLIB-BETUJISGSA-N 1 0 276.384 0.932 50 0 CCAARO O=C(c1ccc[nH]1)N1CC[NH+]([C@@H]2CCC[C@@H]2O)CC1 ZINC000084338975 349319960 /nfs/dbraw/zinc/31/99/60/349319960.db2.gz JKWYYSHFONYVLE-OLZOCXBDSA-N 1 0 263.341 0.686 50 0 CCAARO CC(C)N1C(=O)N[C@@]2(CC[N@H+](CCn3cccn3)C2)C1=O ZINC000084597383 349323702 /nfs/dbraw/zinc/32/37/02/349323702.db2.gz LFJJPPZQLZDQOU-CQSZACIVSA-N 1 0 291.355 0.288 50 0 CCAARO COCCS(=O)(=O)N[C@H]1C[N@@H+](C(C)C)C[C@@H]1C ZINC000084714563 349325580 /nfs/dbraw/zinc/32/55/80/349325580.db2.gz OIIJCDALQUOXND-QWRGUYRKSA-N 1 0 264.391 0.281 50 0 CCAARO CC(C)[C@H](CNC(=O)N[C@H](C)c1nncn1C)[NH+](C)C ZINC000089791357 349407619 /nfs/dbraw/zinc/40/76/19/349407619.db2.gz FLHFVFGLLOSFSC-MNOVXSKESA-N 1 0 282.392 0.762 50 0 CCAARO C[C@H]([NH2+]C[C@H]1CCCn2ccnc21)C(=O)N1CCOCC1 ZINC000089420185 349385999 /nfs/dbraw/zinc/38/59/99/349385999.db2.gz IDYRJJKVVFFRFY-QWHCGFSZSA-N 1 0 292.383 0.597 50 0 CCAARO COCc1ccc(CNC(=O)C[N@@H+]2CC[C@@H](CO)C2)cc1 ZINC000089420329 349386283 /nfs/dbraw/zinc/38/62/83/349386283.db2.gz BYYJDUPJQUIQQW-OAHLLOKOSA-N 1 0 292.379 0.763 50 0 CCAARO Cn1cc(Cl)cc1C(=O)N1C[C@H]2C[NH2+]C[C@H]2C1 ZINC000090321511 179957777 /nfs/dbraw/zinc/95/77/77/179957777.db2.gz XJHSCUIVFIBPOH-DTORHVGOSA-N 1 0 253.733 0.970 50 0 CCAARO Cc1n[nH]c(C)c1[C@H](N)C(=O)NCC[NH+]1CCCC1 ZINC000091410137 180148174 /nfs/dbraw/zinc/14/81/74/180148174.db2.gz JBFKNGDUPZUSLH-LBPRGKRZSA-N 1 0 265.361 0.238 50 0 CCAARO O=C1CCC2(CC[NH2+]CC2)CN1Cc1ccncn1 ZINC000091643725 180213751 /nfs/dbraw/zinc/21/37/51/180213751.db2.gz LOVKARYZGMQWER-UHFFFAOYSA-N 1 0 260.341 0.969 50 0 CCAARO C[NH+](C)Cc1csc(-c2cn(C[C@H](O)CO)nn2)c1 ZINC000091643560 180214063 /nfs/dbraw/zinc/21/40/63/180214063.db2.gz OVIANNNQVSSGAA-JTQLQIEISA-N 1 0 282.369 0.421 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2ccc(OCC(N)=O)cc2)C1 ZINC000133063404 350324250 /nfs/dbraw/zinc/32/42/50/350324250.db2.gz WAKBVFNCUFUDCO-LBPRGKRZSA-N 1 0 291.351 0.375 50 0 CCAARO CNC(=O)C[N@@H+]1CCC[C@@](CO)(CCCOC)C1 ZINC000092077235 180317797 /nfs/dbraw/zinc/31/77/97/180317797.db2.gz OTNFPJJCCYYPEI-CYBMUJFWSA-N 1 0 258.362 0.234 50 0 CCAARO Cc1nonc1C[N@@H+]1CC[C@]2(C1)CCCNC2=O ZINC000092080857 180319769 /nfs/dbraw/zinc/31/97/69/180319769.db2.gz LMTXPCXSFQZZAA-LBPRGKRZSA-N 1 0 250.302 0.480 50 0 CCAARO CSCCC(=O)NCCC[NH+]1CCC(O)CC1 ZINC000136132699 350415496 /nfs/dbraw/zinc/41/54/96/350415496.db2.gz CFOZIYSBYMBCDK-UHFFFAOYSA-N 1 0 260.403 0.703 50 0 CCAARO CC(C)Oc1ccccc1CNC(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000151036399 350490316 /nfs/dbraw/zinc/49/03/16/350490316.db2.gz PPIRPWOCNGFVSA-CHWSQXEVSA-N 1 0 278.352 0.813 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+]C[C@H](O)CN1C[C@@H](C)O[C@@H](C)C1 ZINC000106666498 186131134 /nfs/dbraw/zinc/13/11/34/186131134.db2.gz OMFURVZQMZMTDF-KBXIAJHMSA-N 1 0 296.415 0.331 50 0 CCAARO O=C(NC[C@H](O)c1ccccc1F)[C@@H]1CC[NH2+]C1 ZINC000151454574 350501830 /nfs/dbraw/zinc/50/18/30/350501830.db2.gz BPLHERKBHSWAKM-SKDRFNHKSA-N 1 0 252.289 0.585 50 0 CCAARO CS(=O)(=O)N(C1CC1)[C@H]1CCOC2(CC[NH2+]CC2)C1 ZINC000169676408 350838133 /nfs/dbraw/zinc/83/81/33/350838133.db2.gz NEBUOOHVIOTCKX-LBPRGKRZSA-N 1 0 288.413 0.712 50 0 CCAARO CO[C@@H]1C[NH2+][C@@H](C(=O)N2CC[C@H]3OCCC[C@@H]3C2)C1 ZINC000189297879 351666502 /nfs/dbraw/zinc/66/65/02/351666502.db2.gz SJJBDRRHQOUVSB-YVECIDJPSA-N 1 0 268.357 0.391 50 0 CCAARO C[C@H]1C[C@@H](CNS(N)(=O)=O)C[N@@H+]1Cc1ccccc1 ZINC000122115341 187016011 /nfs/dbraw/zinc/01/60/11/187016011.db2.gz PMPPOLPUODHVJS-AAEUAGOBSA-N 1 0 283.397 0.690 50 0 CCAARO C[NH+](C)CCn1ccc(NC(=O)CN2CCCC2=O)n1 ZINC000194681422 351880893 /nfs/dbraw/zinc/88/08/93/351880893.db2.gz SMNSLXIYTOVWBC-UHFFFAOYSA-N 1 0 279.344 0.006 50 0 CCAARO CCOCCO[C@H]1CCN(C(=O)[C@@H]2CCC[NH2+]2)C1 ZINC000195554699 351919220 /nfs/dbraw/zinc/91/92/20/351919220.db2.gz AFYWBLBOLPGHTP-RYUDHWBXSA-N 1 0 256.346 0.392 50 0 CCAARO CN(C)c1ccc(C[N@H+](C)C[C@@H]2COCCO2)cn1 ZINC000215761805 351937994 /nfs/dbraw/zinc/93/79/94/351937994.db2.gz PGEAWPRGVLRIFA-CYBMUJFWSA-N 1 0 265.357 0.995 50 0 CCAARO CCN(CCn1cccn1)C(=O)C[N@@H+]1CCC[C@H](O)C1 ZINC000216287467 351941357 /nfs/dbraw/zinc/94/13/57/351941357.db2.gz QSJDXAVKFRWPGS-ZDUSSCGKSA-N 1 0 280.372 0.188 50 0 CCAARO CCOCC[C@H](O)CN1CC[NH+](C[C@@H](O)CC)CC1 ZINC000225530087 352008080 /nfs/dbraw/zinc/00/80/80/352008080.db2.gz QGYFNUCDPODDMJ-KBPBESRZSA-N 1 0 274.405 0.162 50 0 CCAARO O=C([C@@H]1C[C@@H](O)C[NH2+]1)N1CCO[C@@H](c2ccccc2)C1 ZINC000225536567 352008212 /nfs/dbraw/zinc/00/82/12/352008212.db2.gz AYLINWTZZUBALS-HZSPNIEDSA-N 1 0 276.336 0.309 50 0 CCAARO C[NH+](C)[C@H]1CN(C(=O)CCc2ccccc2F)C[C@@H]1O ZINC000219755465 351969619 /nfs/dbraw/zinc/96/96/19/351969619.db2.gz CEWIZKFIJBKNEU-KBPBESRZSA-N 1 0 280.343 0.892 50 0 CCAARO [NH3+]C[C@H](NS(=O)(=O)CCc1cccs1)C1CC1 ZINC000225426343 352004333 /nfs/dbraw/zinc/00/43/33/352004333.db2.gz YHGMEONUQRNLKB-NSHDSACASA-N 1 0 274.411 0.947 50 0 CCAARO O=C(NCCCN1CCc2ccccc21)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000226825691 352034902 /nfs/dbraw/zinc/03/49/02/352034902.db2.gz TXUUXWQWFCKEME-KGLIPLIRSA-N 1 0 289.379 0.278 50 0 CCAARO C[C@H](Cn1cccn1)[NH2+][C@H](C)C(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000229347428 352090063 /nfs/dbraw/zinc/09/00/63/352090063.db2.gz PVSLXIVFSAGTSL-YIYPIFLZSA-N 1 0 294.399 0.886 50 0 CCAARO Cc1cnn([C@H](C)[C@@H](C)[NH2+]C[C@@H](O)CN2CCOCC2)c1 ZINC000229570799 352092252 /nfs/dbraw/zinc/09/22/52/352092252.db2.gz VOPQICIVIIFJFC-RBSFLKMASA-N 1 0 296.415 0.424 50 0 CCAARO COc1ccc(-n2cc(CN3CC[NH2+]CC3)nn2)cc1F ZINC000232313877 352143425 /nfs/dbraw/zinc/14/34/25/352143425.db2.gz KKRDFKYMPDFCKW-UHFFFAOYSA-N 1 0 291.330 0.820 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N(C)C1CC[NH2+]CC1 ZINC000237078089 352242264 /nfs/dbraw/zinc/24/22/64/352242264.db2.gz PUYOJPMUAURFGO-UHFFFAOYSA-N 1 0 280.372 0.626 50 0 CCAARO CC(C)[C@H](CNC(=O)[C@@H]1C[C@@H](O)C[NH2+]1)c1cccnc1 ZINC000236664359 352203586 /nfs/dbraw/zinc/20/35/86/352203586.db2.gz WETIBPYRDLLQED-RDBSUJKOSA-N 1 0 277.368 0.660 50 0 CCAARO Cc1nn(C)c(C)c1OCC(=O)N1CC[NH2+][C@@H](C)C1 ZINC000237600784 352273462 /nfs/dbraw/zinc/27/34/62/352273462.db2.gz PSCDJNUWYHOKBP-VIFPVBQESA-N 1 0 266.345 0.236 50 0 CCAARO O=C(NC1CC[NH+](C[C@H]2CCCO2)CC1)c1cnc[nH]1 ZINC000244899827 352315618 /nfs/dbraw/zinc/31/56/18/352315618.db2.gz ZREBNBBZYXOAMV-GFCCVEGCSA-N 1 0 278.356 0.783 50 0 CCAARO [NH3+]C[C@@H]1CCCN1C(=O)c1nnc2ccccc2c1O ZINC000237976269 352292320 /nfs/dbraw/zinc/29/23/20/352292320.db2.gz OZFYZGIUVDVRNH-VIFPVBQESA-N 1 0 272.308 0.486 50 0 CCAARO Nc1ncc(Cl)cc1S(=O)(=O)N1CCC[NH2+]CC1 ZINC000238056400 352296235 /nfs/dbraw/zinc/29/62/35/352296235.db2.gz BENJZEZVAYLVSZ-UHFFFAOYSA-N 1 0 290.776 0.301 50 0 CCAARO O=C(NC[C@@]1(O)CC[NH2+]C1)c1cnc2ccccc2n1 ZINC000240971712 352305013 /nfs/dbraw/zinc/30/50/13/352305013.db2.gz UBQDATHEQITDAZ-CQSZACIVSA-N 1 0 272.308 0.084 50 0 CCAARO CCOC[C@H](O)C[N@@H+]1CCCC[C@H]1C(=O)N1CCCC1 ZINC000241961398 352306343 /nfs/dbraw/zinc/30/63/43/352306343.db2.gz USDXQTYBGNRRDG-KGLIPLIRSA-N 1 0 284.400 0.861 50 0 CCAARO c1nc(N2CC[NH+](C[C@@H]3CCCOC3)CC2)n[nH]1 ZINC000243893180 352308327 /nfs/dbraw/zinc/30/83/27/352308327.db2.gz AOXXDOMFUMLPMW-NSHDSACASA-N 1 0 251.334 0.353 50 0 CCAARO Cc1ccc(NC(=O)CC[N@@H+]2CC[C@@](O)(CO)C2)cc1F ZINC000244633231 352309915 /nfs/dbraw/zinc/30/99/15/352309915.db2.gz FZKGZUQGSBMOKR-HNNXBMFYSA-N 1 0 296.342 0.892 50 0 CCAARO NC(=O)[C@H]1CCC[N@@H+]1CCC(=O)NCc1cccs1 ZINC000244646907 352310658 /nfs/dbraw/zinc/31/06/58/352310658.db2.gz GRLOGRVGXYLRCT-LLVKDONJSA-N 1 0 281.381 0.704 50 0 CCAARO C[N@@H+]1CCC[C@@H](CNC(=O)NC[C@H]2CCCO2)C1 ZINC000247114834 352400680 /nfs/dbraw/zinc/40/06/80/352400680.db2.gz KXXIMSJKARLUEM-NWDGAFQWSA-N 1 0 255.362 0.806 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1C(=O)[C@H]1COCCO1 ZINC000247553539 352420449 /nfs/dbraw/zinc/42/04/49/352420449.db2.gz ZMGQNNGUOHMEAA-IJLUTSLNSA-N 1 0 254.330 0.097 50 0 CCAARO O=C(CN1C[C@@H]2C[N@@H+]3CCCC[C@@H]3[C@H]2C1)NCC1CC1 ZINC000247806458 352426106 /nfs/dbraw/zinc/42/61/06/352426106.db2.gz ZNYVFGSXNQNIIN-QLFBSQMISA-N 1 0 277.412 0.929 50 0 CCAARO CN(C[C@H]1CCCN1c1cccnn1)[C@H]1CCOC1=O ZINC000248136325 352432694 /nfs/dbraw/zinc/43/26/94/352432694.db2.gz RVORIALHOBTNHJ-NEPJUHHUSA-N 1 0 276.340 0.693 50 0 CCAARO C[C@H](NC(=O)N(C)CCC[NH+](C)C)c1nnnn1C1CC1 ZINC000252497142 352517409 /nfs/dbraw/zinc/51/74/09/352517409.db2.gz PZXLKWZVIBUKAX-JTQLQIEISA-N 1 0 295.391 0.662 50 0 CCAARO Cc1cc(S(=O)(=O)N2CCO[C@@H]([C@H](C)[NH3+])C2)c(C)o1 ZINC000252585632 352520177 /nfs/dbraw/zinc/52/01/77/352520177.db2.gz JZOXVOLPDPCBLZ-GXSJLCMTSA-N 1 0 288.369 0.633 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2ccc(N3CCCC3)nn2)C1 ZINC000150977220 187936003 /nfs/dbraw/zinc/93/60/03/187936003.db2.gz QGZZJMBTGPHTKD-GFCCVEGCSA-N 1 0 289.383 0.901 50 0 CCAARO CCC[C@@H]([NH3+])CNS(=O)(=O)c1c(C)nn(C)c1C ZINC000158392385 188373079 /nfs/dbraw/zinc/37/30/79/188373079.db2.gz XIUSNOBNIPUVQH-SNVBAGLBSA-N 1 0 274.390 0.443 50 0 CCAARO Cc1n[nH]c(C)c1CC(=O)NCC[NH+]1CCC(CO)CC1 ZINC000299787784 354052881 /nfs/dbraw/zinc/05/28/81/354052881.db2.gz ZKOOWIFDOVDPKY-UHFFFAOYSA-N 1 0 294.399 0.390 50 0 CCAARO O=C(CC[N@@H+]1CC[C@H]2OCc3cnnn3[C@H]2C1)NC1CC1 ZINC000299792307 354053436 /nfs/dbraw/zinc/05/34/36/354053436.db2.gz DOQZJSXCMXLLNZ-QWHCGFSZSA-N 1 0 291.355 0.092 50 0 CCAARO C[C@H]1C[N@@H+](C2CC2)C[C@H]1NS(=O)(=O)N1CCCCC1 ZINC000330122951 354296723 /nfs/dbraw/zinc/29/67/23/354296723.db2.gz BZDPFQXJFVHRJM-WCQYABFASA-N 1 0 287.429 0.789 50 0 CCAARO O=S1(=O)CCC(O)(C[NH2+]C[C@@H]2CC=CCC2)CC1 ZINC000328857091 202086255 /nfs/dbraw/zinc/08/62/55/202086255.db2.gz DDFHSIVXVDSABT-GFCCVEGCSA-N 1 0 273.398 0.872 50 0 CCAARO C[NH+]1CCC(O)(Cn2cnc3cccnc3c2=O)CC1 ZINC000584890331 359230559 /nfs/dbraw/zinc/23/05/59/359230559.db2.gz YQJNHYQRGNKCDY-UHFFFAOYSA-N 1 0 274.324 0.248 50 0 CCAARO O=S1(=O)CC[C@H]([NH2+]C2CSCCSC2)C1 ZINC000584893002 359232935 /nfs/dbraw/zinc/23/29/35/359232935.db2.gz RLTWWFKXHOPNET-QMMMGPOBSA-N 1 0 267.441 0.612 50 0 CCAARO CCOCCC(=O)N1CCN([C@@H]2C[NH+]3CCC2CC3)CC1 ZINC000584894046 359233896 /nfs/dbraw/zinc/23/38/96/359233896.db2.gz OKVUOJXIQIUPNK-OAHLLOKOSA-N 1 0 295.427 0.651 50 0 CCAARO C[N@@H+]1CCC[C@H](CCNc2cncc(C(N)=O)n2)C1 ZINC000584893736 359234006 /nfs/dbraw/zinc/23/40/06/359234006.db2.gz YSYWESKRJKBKRH-SNVBAGLBSA-N 1 0 263.345 0.719 50 0 CCAARO CN1CCC(CNC(=O)c2cn[nH]c2)([NH+](C)C)CC1 ZINC000584894301 359234109 /nfs/dbraw/zinc/23/41/09/359234109.db2.gz KKSWGTFLWDYNCS-UHFFFAOYSA-N 1 0 265.361 0.166 50 0 CCAARO CN(C[C@@H]1CCC[N@H+](CCO)C1)C(=O)c1cncnc1 ZINC000584893733 359234185 /nfs/dbraw/zinc/23/41/85/359234185.db2.gz JEVQKPKWLNHDLZ-LBPRGKRZSA-N 1 0 278.356 0.253 50 0 CCAARO O=C(NCC[C@@H](O)CO)C1([NH+]2CCCC2)CCCCC1 ZINC000584893613 359234447 /nfs/dbraw/zinc/23/44/47/359234447.db2.gz QVHDYDXMPZDCRE-CYBMUJFWSA-N 1 0 284.400 0.645 50 0 CCAARO CC[N@@H+]1CCCN(C(=O)[C@@H]2CSC(C)(C)C(=O)N2)CC1 ZINC000584897666 359238500 /nfs/dbraw/zinc/23/85/00/359238500.db2.gz FTTZPRHSHBJUFH-NSHDSACASA-N 1 0 299.440 0.551 50 0 CCAARO CCOC(=O)N1CC[C@@H]([NH2+]CCc2nc(CC)no2)C1 ZINC000584899440 359239334 /nfs/dbraw/zinc/23/93/34/359239334.db2.gz OXBGFGHCUOIQRN-SNVBAGLBSA-N 1 0 282.344 0.995 50 0 CCAARO O=C(CC1CC[NH2+]CC1)N1CCC2(COC(=O)O2)CC1 ZINC000584901813 359241466 /nfs/dbraw/zinc/24/14/66/359241466.db2.gz JETDQDYBQBGPTM-UHFFFAOYSA-N 1 0 282.340 0.904 50 0 CCAARO Cc1c(C[NH2+][C@@H](C)CNS(=O)(=O)C2CC2)cnn1C ZINC000584884377 359224067 /nfs/dbraw/zinc/22/40/67/359224067.db2.gz GOWRZQYCNNNIIO-VIFPVBQESA-N 1 0 286.401 0.288 50 0 CCAARO O=C(NC[C@H]1CCC2(CC[NH2+]CC2)O1)c1cnccn1 ZINC000299758361 200860201 /nfs/dbraw/zinc/86/02/01/200860201.db2.gz LZXFHPXBTFTLGG-LLVKDONJSA-N 1 0 276.340 0.508 50 0 CCAARO O=C(NCc1nc(C2CCCCC2)no1)[C@@H]1C[C@@H](O)C[NH2+]1 ZINC000299761115 200861945 /nfs/dbraw/zinc/86/19/45/200861945.db2.gz ROPKPHHHFCASEL-MNOVXSKESA-N 1 0 294.355 0.456 50 0 CCAARO O=C(Nc1ccc2c[nH]nc2c1)N[C@@H]1C[NH2+]CC[C@H]1O ZINC000299777951 200869075 /nfs/dbraw/zinc/86/90/75/200869075.db2.gz FGNMSXYFMPZKFK-VXGBXAGGSA-N 1 0 275.312 0.407 50 0 CCAARO CC(C)[N@@H+]1CC[C@@H](CNC(=O)CCS(C)(=O)=O)C1 ZINC000623485644 367573611 /nfs/dbraw/zinc/57/36/11/367573611.db2.gz QWXJBVJVGZWAOH-NSHDSACASA-N 1 0 276.402 0.268 50 0 CCAARO C[C@H]([NH2+]C1CN(S(=O)(=O)N(C)C)C1)C1CC(F)(F)C1 ZINC000628477070 369274598 /nfs/dbraw/zinc/27/45/98/369274598.db2.gz FURPJNGQLUIHKG-QMMMGPOBSA-N 1 0 297.371 0.500 50 0 CCAARO COc1ccc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)cc1F ZINC000277401311 193642989 /nfs/dbraw/zinc/64/29/89/193642989.db2.gz DVKSJBRFVCYQRU-GXSJLCMTSA-N 1 0 268.288 0.173 50 0 CCAARO Cn1cc([C@@H](NC(=O)C[NH+]2CCCC2)[C@H]2C[C@@H](O)C2)cn1 ZINC000244690953 189909069 /nfs/dbraw/zinc/90/90/69/189909069.db2.gz JABCGJGBAQVCBA-LNSITVRQSA-N 1 0 292.383 0.444 50 0 CCAARO COC(=O)[C@H]1CN(CC[NH+]2CCC(C)CC2)CCO1 ZINC000095426436 284401484 /nfs/dbraw/zinc/40/14/84/284401484.db2.gz YBFWWVKEPBDUJE-CYBMUJFWSA-N 1 0 270.373 0.592 50 0 CCAARO O=C(c1ccc2c(c1)CCCO2)N1C[C@@H]2[NH2+]CCO[C@H]2C1 ZINC000426500035 296232764 /nfs/dbraw/zinc/23/27/64/296232764.db2.gz CRHCZOJWRJYDFU-ZFWWWQNUSA-N 1 0 288.347 0.824 50 0 CCAARO C[NH+]1CCC([C@H]2CCN(C(=O)CN3CCCC3=O)C2)CC1 ZINC000334397886 206475594 /nfs/dbraw/zinc/47/55/94/206475594.db2.gz LQDLURKLJZWUOQ-AWEZNQCLSA-N 1 0 293.411 0.799 50 0 CCAARO O=C([C@H]1COCCO1)N1CCC[C@@H]1C1CC[NH2+]CC1 ZINC000055298512 184567229 /nfs/dbraw/zinc/56/72/29/184567229.db2.gz YCOIFKMRQVEGBO-CHWSQXEVSA-N 1 0 268.357 0.392 50 0 CCAARO O[C@@H](Cn1cccn1)C[N@@H+]1CCO[C@H]2CCCC[C@H]21 ZINC000247751305 285308182 /nfs/dbraw/zinc/30/81/82/285308182.db2.gz AWOHLRJBHMHKEK-MCIONIFRSA-N 1 0 265.357 0.887 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2nnc3ccccc3c2O)C1 ZINC000134029786 256852956 /nfs/dbraw/zinc/85/29/56/256852956.db2.gz RBZZOSAKCQMREJ-JTQLQIEISA-N 1 0 286.335 0.747 50 0 CCAARO [NH3+][C@H]1CC[C@@H](NC(=O)c2ccn3cnnc3c2)CC1 ZINC000244708241 256867886 /nfs/dbraw/zinc/86/78/86/256867886.db2.gz KPYNQMNWSYDLAJ-PHIMTYICSA-N 1 0 259.313 0.729 50 0 CCAARO CC(C)(C)n1nnnc1CN1CC[N@@H+]2CCC[C@@H]2C1 ZINC000020098546 388794439 /nfs/dbraw/zinc/79/44/39/388794439.db2.gz DJRGZYISUAXTOK-LLVKDONJSA-N 1 0 264.377 0.708 50 0 CCAARO Cc1ccc(C(=O)NCCN2CC[NH+](C)CC2)cc1 ZINC000022934972 388798130 /nfs/dbraw/zinc/79/81/30/388798130.db2.gz YLABIKSHOMGOOV-UHFFFAOYSA-N 1 0 261.369 0.972 50 0 CCAARO CCn1ncc(CN2CC[N@H+](C)[C@@H](CCO)C2)c1C ZINC000023128641 388801313 /nfs/dbraw/zinc/80/13/13/388801313.db2.gz DWKRTDRQBMPCHZ-AWEZNQCLSA-N 1 0 266.389 0.710 50 0 CCAARO CC1(C)O[C@H]2O[C@@H](C[NH3+])[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1 ZINC000008700302 388764542 /nfs/dbraw/zinc/76/45/42/388764542.db2.gz AVTBCTQHGBMWTA-RXKWGBCNSA-N 1 0 259.302 0.342 50 0 CCAARO Cc1c(CCO)sc[n+]1Cc1cc(N)nc(C)n1 ZINC000015449131 388789477 /nfs/dbraw/zinc/78/94/77/388789477.db2.gz OIXICAMXHDUNAS-UHFFFAOYSA-N 1 0 265.362 0.608 50 0 in-man CCAARO CC(=O)N1CCC[C@H](C(=O)NC[C@H](C2CC2)[NH+](C)C)C1 ZINC000055719102 388931400 /nfs/dbraw/zinc/93/14/00/388931400.db2.gz AGGPGOYFIKFZQQ-UONOGXRCSA-N 1 0 281.400 0.701 50 0 CCAARO Cc1cc(NC[C@H](O)C[NH+]2CCCC2)n2nccc2n1 ZINC000072436702 388963487 /nfs/dbraw/zinc/96/34/87/388963487.db2.gz AVPFBHNSNJKJNJ-LBPRGKRZSA-N 1 0 275.356 0.906 50 0 CCAARO O=C(NC[C@H]1CC[N@@H+](C(CO)CO)C1)NC1CCCCC1 ZINC000067675829 388947253 /nfs/dbraw/zinc/94/72/53/388947253.db2.gz CDBDPWVERVEBBW-GFCCVEGCSA-N 1 0 299.415 0.293 50 0 CCAARO C[C@@H](C[NH+]1CCCCC1)NS(=O)(=O)C[C@H]1CCCO1 ZINC000189128238 388949292 /nfs/dbraw/zinc/94/92/92/388949292.db2.gz GFEDJKHVZJSPQZ-QWHCGFSZSA-N 1 0 290.429 0.959 50 0 CCAARO C[C@]1(C(=O)N[C@@H]2CCCS(=O)(=O)C2)CCC[NH2+]C1 ZINC000069143795 388949461 /nfs/dbraw/zinc/94/94/61/388949461.db2.gz FMWPRUMJPSBQBZ-PWSUYJOCSA-N 1 0 274.386 0.070 50 0 CCAARO C[N@@H+]1CCC[C@@H]1[C@@H]1CCCN1C(=O)Cn1cccn1 ZINC000069740242 388951384 /nfs/dbraw/zinc/95/13/84/388951384.db2.gz NPPBMBJOXIWWOM-OLZOCXBDSA-N 1 0 262.357 0.968 50 0 CCAARO Cc1ccc2[nH]c(COCC(=O)NCC[NH3+])nc2c1 ZINC000096160052 389046250 /nfs/dbraw/zinc/04/62/50/389046250.db2.gz NCGSTDMAVGIFSF-UHFFFAOYSA-N 1 0 262.313 0.463 50 0 CCAARO C[NH2+][C@@H](C)c1nc(CC(N)=O)nn1C1Cc2ccccc2C1 ZINC000096165356 389046913 /nfs/dbraw/zinc/04/69/13/389046913.db2.gz CGUFSHOCIBPNEN-JTQLQIEISA-N 1 0 299.378 0.926 50 0 CCAARO CSC[C@@H](C)[N@H+](C)CCN1CCCS1(=O)=O ZINC000095431393 389041850 /nfs/dbraw/zinc/04/18/50/389041850.db2.gz QOZGFZOAAQKAKU-SNVBAGLBSA-N 1 0 266.432 0.705 50 0 CCAARO Cc1n[nH]c(C)c1CC[N@@H+](C)[C@@H](C)C(=O)N(C)C ZINC000299775534 389042905 /nfs/dbraw/zinc/04/29/05/389042905.db2.gz JXWVUDZXMNKCJU-NSHDSACASA-N 1 0 252.362 0.978 50 0 CCAARO O=C(CCn1cncn1)N[C@H]1COC[C@@H]1[NH+]1CCCCC1 ZINC000299789358 389043635 /nfs/dbraw/zinc/04/36/35/389043635.db2.gz YBOKLJFBAYISNN-STQMWFEESA-N 1 0 293.371 0.038 50 0 CCAARO CNC(=O)CC[N@@H+]1CCO[C@@H]2CC[C@H](OC)C[C@H]21 ZINC000110693951 389101983 /nfs/dbraw/zinc/10/19/83/389101983.db2.gz WBFWSECKUOYFCO-QJPTWQEYSA-N 1 0 256.346 0.391 50 0 CCAARO C[C@H](CO)[N@H+](CCN1CCNC1=O)C1CCCC1 ZINC000329653217 389182704 /nfs/dbraw/zinc/18/27/04/389182704.db2.gz LJECIMIPMUTKBP-LLVKDONJSA-N 1 0 255.362 0.841 50 0 CCAARO C[C@H]1C[C@H]([NH3+])CCN1S(=O)(=O)c1ccc2c(c1)OCO2 ZINC000237637112 389192611 /nfs/dbraw/zinc/19/26/11/389192611.db2.gz OBYLGFNFODRVBM-VHSXEESVSA-N 1 0 298.364 0.916 50 0 CCAARO CC1(C)[C@@H]2OCCC[C@H]2[C@@]1([NH3+])C(=O)Nc1cn[nH]c1 ZINC000228895277 389155058 /nfs/dbraw/zinc/15/50/58/389155058.db2.gz OHNRJHYHYHNJQT-GIPNMCIBSA-N 1 0 264.329 0.881 50 0 CCAARO CN(CC[N@H+](C)C1CC1)C(=O)[C@@H]1CCCc2nn[nH]c21 ZINC000408517229 389373166 /nfs/dbraw/zinc/37/31/66/389373166.db2.gz CWCDXSWVCIRAGA-LLVKDONJSA-N 1 0 277.372 0.777 50 0 CCAARO COc1ccccc1CN1CCN(C(=O)[C@H](C)[NH3+])CC1 ZINC000167421041 389445653 /nfs/dbraw/zinc/44/56/53/389445653.db2.gz DRKJVQWUBRPXKR-LBPRGKRZSA-N 1 0 277.368 0.687 50 0 CCAARO CC[C@H](C)[C@H]([NH3+])C(=O)N1CCC(Cn2ccnn2)CC1 ZINC000170070679 389455399 /nfs/dbraw/zinc/45/53/99/389455399.db2.gz PJFLUUMXXDXNRO-AAEUAGOBSA-N 1 0 279.388 0.890 50 0 CCAARO C[NH2+][C@H]1CCCN(C(=O)c2ncncc2Cl)C1 ZINC000178594794 389611050 /nfs/dbraw/zinc/61/10/50/389611050.db2.gz VPWNESLYKMBDKJ-QMMMGPOBSA-N 1 0 254.721 0.954 50 0 CCAARO Cn1c(SCCCO)nnc1[C@@H]1CCC[NH2+]C1 ZINC000426478629 389668607 /nfs/dbraw/zinc/66/86/07/389668607.db2.gz AMANCONMWOIIQK-SECBINFHSA-N 1 0 256.375 0.757 50 0 CCAARO CO[C@H]1C[N@H+](C)C[C@@H]1NC(=O)C1Cc2ccccc2C1 ZINC000426634069 389675382 /nfs/dbraw/zinc/67/53/82/389675382.db2.gz VQQPJGLSGGWHRF-GJZGRUSLSA-N 1 0 274.364 0.847 50 0 CCAARO Cc1ccc(NC(=O)[C@H]2C[N@@H+]3CCC[C@@H]3CO2)c(=O)[nH]1 ZINC000585131771 390358660 /nfs/dbraw/zinc/35/86/60/390358660.db2.gz FUSQFVYUZPLVHC-ZYHUDNBSSA-N 1 0 277.324 0.897 50 0 CCAARO O=c1cc(C(F)(F)F)nc2[nH]c(N3CC[NH2+]CC3)nn21 ZINC000253534659 285380354 /nfs/dbraw/zinc/38/03/54/285380354.db2.gz TYTDNQYMVQNZHD-UHFFFAOYSA-N 1 0 288.233 0.258 50 0 CCAARO C[C@H]1C[C@H](C[NH3+])CN1C(=O)Cn1c2ccccc2[nH]c1=O ZINC000262079705 143935925 /nfs/dbraw/zinc/93/59/25/143935925.db2.gz XMWFTCZMCNOPHC-WDEREUQCSA-N 1 0 288.351 0.525 50 0 CCAARO [NH3+][C@@H]1CCCN[C@@H]1[C@@H]1CC[C@@H](C(F)(F)F)NC1 ZINC000757216168 581699089 /nfs/dbraw/zinc/69/90/89/581699089.db2.gz YFGVXXOHRSIJNX-DOLQZWNJSA-N 1 0 251.296 0.996 50 0 CCAARO CS[C@H](C)CC[NH+]1CCC2(CC1)NCCNC2=O ZINC000067539918 286712038 /nfs/dbraw/zinc/71/20/38/286712038.db2.gz YEZYHHFLEKHNLI-LLVKDONJSA-N 1 0 271.430 0.682 50 0 CCAARO CC[C@@H]1C[N@@H+]2CCC[C@H]2CN1S(=O)(=O)[C@H](C)COC ZINC000247224467 287231066 /nfs/dbraw/zinc/23/10/66/287231066.db2.gz WLONJBREIFQYTG-UPJWGTAASA-N 1 0 290.429 0.910 50 0 CCAARO COc1ccc(C(=O)N2CC[NH2+]CC2)cc1OC ZINC000006182239 170181023 /nfs/dbraw/zinc/18/10/23/170181023.db2.gz FRFNGUVCNVCBFD-UHFFFAOYSA-N 1 0 250.298 0.749 50 0 CCAARO Cc1cc(S(=O)(=O)N2CCO[C@H](C[NH3+])C2)ccc1F ZINC000011887562 170452873 /nfs/dbraw/zinc/45/28/73/170452873.db2.gz URBHECWIVXQVLL-SNVBAGLBSA-N 1 0 288.344 0.482 50 0 CCAARO C[C@H](CS(C)(=O)=O)[NH2+]CCN1C[C@H](C)C[C@H](C)C1 ZINC000108329267 411700568 /nfs/dbraw/zinc/70/05/68/411700568.db2.gz UHZFKLWWDNCKED-FRRDWIJNSA-N 1 0 276.446 0.987 50 0 CCAARO O=C(Nc1ccn(Cc2ccccc2)n1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000365089378 411770170 /nfs/dbraw/zinc/77/01/70/411770170.db2.gz IEKXWGWJIBAUTH-CHWSQXEVSA-N 1 0 286.335 0.593 50 0 CCAARO CN(C[C@H]1CCCC[N@@H+]1C)C(=O)c1cc[n+]([O-])cc1 ZINC000020785223 171272706 /nfs/dbraw/zinc/27/27/06/171272706.db2.gz KNNKIIGDCBWDJD-CYBMUJFWSA-N 1 0 263.341 0.876 50 0 CCAARO O[C@@H](C[NH2+]CCN1CCOCC1)COc1ccccc1 ZINC000022037967 171349980 /nfs/dbraw/zinc/34/99/80/171349980.db2.gz JTAWNSUHSZQMTG-AWEZNQCLSA-N 1 0 280.368 0.348 50 0 CCAARO CN([C@H]1CC[NH2+]C1)S(=O)(=O)c1cc(F)ccc1F ZINC000037539378 173260114 /nfs/dbraw/zinc/26/01/14/173260114.db2.gz MJICVCMQQBFJKG-VIFPVBQESA-N 1 0 276.308 0.947 50 0 CCAARO C[NH2+]CCCNC(=O)C(=O)Nc1cc(Cl)ccc1O ZINC000040286092 174219452 /nfs/dbraw/zinc/21/94/52/174219452.db2.gz GEFWSJIJRIIWCH-UHFFFAOYSA-N 1 0 285.731 0.710 50 0 CCAARO CC[NH+]1CCC(N(C)S(=O)(=O)c2cnn(C)c2)CC1 ZINC000040528106 174315414 /nfs/dbraw/zinc/31/54/14/174315414.db2.gz LGKNCQNRYJKYGD-UHFFFAOYSA-N 1 0 286.401 0.525 50 0 CCAARO O=C(C[N@H+](C[C@H]1CCOC1)C1CC1)NC(=O)NC1CC1 ZINC000040528301 174315429 /nfs/dbraw/zinc/31/54/29/174315429.db2.gz NCGCNHMMIZYBIF-SNVBAGLBSA-N 1 0 281.356 0.476 50 0 CCAARO CCOC(=O)C[C@@H]1C[NH2+]C[C@H](CC(=O)OCC)N1C ZINC000040564538 174336645 /nfs/dbraw/zinc/33/66/45/174336645.db2.gz IDEHAOKTJOPFQS-PHIMTYICSA-N 1 0 272.345 0.165 50 0 CCAARO Cc1cc(NC(=O)NC[C@H](O)C[NH+]2CCCCC2)n(C)n1 ZINC000043432523 175043477 /nfs/dbraw/zinc/04/34/77/175043477.db2.gz YKDQIQIXMGZSLI-LBPRGKRZSA-N 1 0 295.387 0.697 50 0 CCAARO CCOC(=O)C1CN(CCC[NH+](C)C)C(=O)C1=O ZINC000044122989 175143093 /nfs/dbraw/zinc/14/30/93/175143093.db2.gz KHFOKNMUIULAEU-UHFFFAOYSA-N 1 0 256.302 0.156 50 0 CCAARO CCC[NH+]1CCC(NC(=O)CN2CSCC2=O)CC1 ZINC000044870796 175268662 /nfs/dbraw/zinc/26/86/62/175268662.db2.gz YJUNEYXSKCSTQV-UHFFFAOYSA-N 1 0 285.413 0.510 50 0 CCAARO C[C@H]1CCCC[N@@H+]1CCNC(=O)Cn1ccccc1=O ZINC000046858223 175399547 /nfs/dbraw/zinc/39/95/47/175399547.db2.gz IWBVZZBSPZZNON-ZDUSSCGKSA-N 1 0 277.368 0.839 50 0 CCAARO C[NH+](C)C1(CNC(=O)C(=O)Nc2cc[nH]n2)CCCCC1 ZINC000049547633 175487178 /nfs/dbraw/zinc/48/71/78/175487178.db2.gz FBGMETPVCMOXNY-UHFFFAOYSA-N 1 0 293.371 0.729 50 0 CCAARO COc1ccccc1S(=O)(=O)N1CC[C@H](C[NH3+])C1 ZINC000050246945 175513696 /nfs/dbraw/zinc/51/36/96/175513696.db2.gz XMPCMTDMMYYNCT-SNVBAGLBSA-N 1 0 270.354 0.665 50 0 CCAARO C[NH+]1CCC2(CC1)CCCN(C(=O)C(N)=O)CC2 ZINC000067788486 175791806 /nfs/dbraw/zinc/79/18/06/175791806.db2.gz BCGRYQXKNNOQSB-UHFFFAOYSA-N 1 0 253.346 0.196 50 0 CCAARO COCCN1CCC[C@](O)(C[NH2+]Cc2ccncc2)C1=O ZINC000071278768 176108168 /nfs/dbraw/zinc/10/81/68/176108168.db2.gz PTWJAFZKOIPEHW-HNNXBMFYSA-N 1 0 293.367 0.171 50 0 CCAARO CC(C)OC[C@H](O)C[N@@H+]1CCCN(c2ncccn2)CC1 ZINC000071282567 176109206 /nfs/dbraw/zinc/10/92/06/176109206.db2.gz CLRLSYZLHRAUED-CQSZACIVSA-N 1 0 294.399 0.775 50 0 CCAARO C[NH+](C)CC[C@H]1CN(C(=O)CCCc2cn[nH]c2)CCO1 ZINC000071388785 176148008 /nfs/dbraw/zinc/14/80/08/176148008.db2.gz UWUHLLGTFCQANM-AWEZNQCLSA-N 1 0 294.399 0.912 50 0 CCAARO Cc1nc2ncccn2c1C(=O)N[C@@H]1CC[C@@H]([NH3+])C1 ZINC000071751813 176260174 /nfs/dbraw/zinc/26/01/74/176260174.db2.gz KIFJUFWVTKJQCD-NXEZZACHSA-N 1 0 259.313 0.647 50 0 CCAARO CCn1cc2[nH]c(OC)c(C[NH2+][C@@H]3CCOC3)cc-2c1=O ZINC000071757154 176260958 /nfs/dbraw/zinc/26/09/58/176260958.db2.gz RFRPINWDSJSDID-LLVKDONJSA-N 1 0 291.351 0.944 50 0 CCAARO CC(=O)NCCC(=O)N1CC[NH+](C[C@H](O)C(C)(C)C)CC1 ZINC000071864089 176280750 /nfs/dbraw/zinc/28/07/50/176280750.db2.gz PTFRBVPHTMSCMO-ZDUSSCGKSA-N 1 0 299.415 0.064 50 0 CCAARO C[C@@H](C(=O)N1CCCC1)N1CCO[C@H](C[NH+](C)C)C1 ZINC000071878850 176286949 /nfs/dbraw/zinc/28/69/49/176286949.db2.gz HBWYVOVNJREMHS-QWHCGFSZSA-N 1 0 269.389 0.260 50 0 CCAARO C[C@H]([NH2+]CCCS(=O)(=O)N(C)C)[C@H](C)n1cccn1 ZINC000071882073 176288679 /nfs/dbraw/zinc/28/86/79/176288679.db2.gz KPWMLSADVVEVNU-RYUDHWBXSA-N 1 0 288.417 0.704 50 0 CCAARO [NH3+][C@@H]1CC[C@@H]1NC(=O)CCn1nnc2ccccc21 ZINC000072153075 176328028 /nfs/dbraw/zinc/32/80/28/176328028.db2.gz GZQREJSCLALOOP-ZJUUUORDSA-N 1 0 259.313 0.427 50 0 CCAARO CC(C)c1cc(C(=O)N[C@H]2CC[C@H]2[NH3+])nc2ncnn21 ZINC000072156083 176328505 /nfs/dbraw/zinc/32/85/05/176328505.db2.gz FUGACOOSQWJCCA-BDAKNGLRSA-N 1 0 274.328 0.467 50 0 CCAARO Cc1nc2sccn2c1C(=O)NC[C@@]1(O)CC[NH2+]C1 ZINC000072165306 176331344 /nfs/dbraw/zinc/33/13/44/176331344.db2.gz HZLVYVCWMJVCRC-GFCCVEGCSA-N 1 0 280.353 0.158 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@@H]2CN1S(=O)(=O)C[C@@H]1CCCO1 ZINC000072282351 176358751 /nfs/dbraw/zinc/35/87/51/176358751.db2.gz DDOISEDHFICPNI-UPJWGTAASA-N 1 0 288.413 0.664 50 0 CCAARO CNS(=O)(=O)CCC[NH2+]C(C)(C)c1nccs1 ZINC000072662523 176421179 /nfs/dbraw/zinc/42/11/79/176421179.db2.gz MROAWYLIIQPHBX-UHFFFAOYSA-N 1 0 277.415 0.907 50 0 CCAARO CCS(=O)(=O)NCC[N@H+](C(C)C)C1CCOCC1 ZINC000077322665 177252454 /nfs/dbraw/zinc/25/24/54/177252454.db2.gz VOUYEBKAGMUGTG-UHFFFAOYSA-N 1 0 278.418 0.815 50 0 CCAARO Cc1cc2c(ncn(C[C@H]3C[NH2+]CCO3)c2=O)s1 ZINC000032587263 544419542 /nfs/dbraw/zinc/41/95/42/544419542.db2.gz AVIUTSXITPODLK-SECBINFHSA-N 1 0 265.338 0.755 50 0 CCAARO Cc1nc(C)c(CC(=O)N[C@@H]2CC[NH2+]C[C@H]2O)s1 ZINC000077440422 544466964 /nfs/dbraw/zinc/46/69/64/544466964.db2.gz JWMRTMCZSWVPLS-NXEZZACHSA-N 1 0 269.370 0.141 50 0 CCAARO Cn1cc(N2CCC[C@@H]([N@H+](C)CC3CC(O)C3)C2=O)cn1 ZINC000190185687 544793864 /nfs/dbraw/zinc/79/38/64/544793864.db2.gz MSWZCGKGEXIWBG-UXUKBGGZSA-N 1 0 292.383 0.618 50 0 CCAARO CCOC(=O)N1CCC([NH2+]Cc2nc(N)n[nH]2)CC1 ZINC000534645337 420411229 /nfs/dbraw/zinc/41/12/29/420411229.db2.gz DCXDLWYPWPJBMN-UHFFFAOYSA-N 1 0 268.321 0.097 50 0 CCAARO C[N@H+](CCO)C[C@H]1COCCN1C(=O)Cc1ccccc1 ZINC000085469998 260204150 /nfs/dbraw/zinc/20/41/50/260204150.db2.gz RNTKWJDCDBAHQW-HNNXBMFYSA-N 1 0 292.379 0.381 50 0 CCAARO CCN1CCN(C(=O)[C@H](C)[NH2+]CCn2cc(C)cn2)CC1 ZINC000069896329 276191421 /nfs/dbraw/zinc/19/14/21/276191421.db2.gz MUGFYSHRXNESKI-AWEZNQCLSA-N 1 0 293.415 0.334 50 0 CCAARO CC[C@@H](C)[C@H]([NH3+])C(=O)N1CCOC2(CCOCC2)C1 ZINC000182590765 276523110 /nfs/dbraw/zinc/52/31/10/276523110.db2.gz HJXIAZWYFGXWTQ-NEPJUHHUSA-N 1 0 270.373 0.768 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CCCCN1C(=O)c1ccc(C(N)=O)nc1 ZINC000299748652 278316758 /nfs/dbraw/zinc/31/67/58/278316758.db2.gz HUPVYUANLVICGH-BXKDBHETSA-N 1 0 276.340 0.522 50 0 CCAARO Cc1c[nH]c(C(=O)N[C@H]2[C@H]3CCO[C@H]3[C@@H]2[NH+]2CCCC2)n1 ZINC000223737447 278615929 /nfs/dbraw/zinc/61/59/29/278615929.db2.gz DBHZMDYECXPHEN-YVECIDJPSA-N 1 0 290.367 0.700 50 0 CCAARO C[C@H]1Cc2cc(S(=O)(=O)NCC[NH3+])cc(Cl)c2O1 ZINC000170050987 280022976 /nfs/dbraw/zinc/02/29/76/280022976.db2.gz IKSQVLMRLIJBGA-ZETCQYMHSA-N 1 0 290.772 0.900 50 0 CCAARO CC[C@H]1CN(CCN2CCCC2=O)CC[N@@H+]1C[C@H](C)O ZINC000106906848 288287656 /nfs/dbraw/zinc/28/76/56/288287656.db2.gz XPGQKDSZUIIXTE-KBPBESRZSA-N 1 0 283.416 0.386 50 0 CCAARO C[C@H](C(N)=O)[N@@H+]1CCC[C@H](C(=O)NCC2CC2)C1 ZINC000047981830 289392997 /nfs/dbraw/zinc/39/29/97/289392997.db2.gz SPZDGMWEMMYXPR-KOLCDFICSA-N 1 0 253.346 0.098 50 0 CCAARO CN1CCN(C(=O)CC2CC[NH2+]CC2)C(C)(C)C1=O ZINC000094866113 290010243 /nfs/dbraw/zinc/01/02/43/290010243.db2.gz XTCSCLCKINHVBE-UHFFFAOYSA-N 1 0 267.373 0.455 50 0 CCAARO CN1CCN(C(=O)[C@@H]2CC[C@@H]([NH3+])C2)C(C)(C)C1=O ZINC000094866242 290021522 /nfs/dbraw/zinc/02/15/22/290021522.db2.gz NWJHSLRVZKYWMH-NXEZZACHSA-N 1 0 253.346 0.193 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(CCC(=O)NC(C)(C)C)C[C@@H]1C ZINC000106906621 290112658 /nfs/dbraw/zinc/11/26/58/290112658.db2.gz MEOZEFQDBVZOIU-STQMWFEESA-N 1 0 285.432 0.678 50 0 CCAARO [NH3+]CCCC[C@@H]([NH3+])C(=O)N[C@H](Cc1ccccc1)C(=O)[O-] ZINC000004556745 303375944 /nfs/dbraw/zinc/37/59/44/303375944.db2.gz QCZYYEFXOBKCNQ-CHWSQXEVSA-N 1 0 293.367 0.255 50 0 endogenous,in-man CCAARO [NH3+]CCn1cc(C(=O)N[C@H]2CC[C@@H]3CCC[C@@H]32)nn1 ZINC000077378393 303390870 /nfs/dbraw/zinc/39/08/70/303390870.db2.gz HNYWIYHSLSOVIY-DCAQKATOSA-N 1 0 263.345 0.545 50 0 CCAARO CC(=O)NC(C)(C)C[C@@H](C)[NH2+]CCn1ccnn1 ZINC000534577392 328310412 /nfs/dbraw/zinc/31/04/12/328310412.db2.gz MJCTWIYOSFGFAZ-SNVBAGLBSA-N 1 0 253.350 0.561 50 0 CCAARO Cc1cc(C(F)(F)F)nc(CNC(=O)[C@H]2C=CC[NH2+]2)n1 ZINC000534585441 328315116 /nfs/dbraw/zinc/31/51/16/328315116.db2.gz KNTORCSTQXOAOV-MRVPVSSYSA-N 1 0 286.257 0.948 50 0 CCAARO O=C(NCC1(N2CCOCC2)CCCCC1)[C@H]1C=CC[NH2+]1 ZINC000534646731 328330908 /nfs/dbraw/zinc/33/09/08/328330908.db2.gz GWNMTEBXDNZQBK-CQSZACIVSA-N 1 0 293.411 0.666 50 0 CCAARO CO[C@H]1C[NH2+]C[C@@H]1NC(=O)c1ccc(C(C)=O)s1 ZINC000534636357 328333810 /nfs/dbraw/zinc/33/38/10/328333810.db2.gz GFFQZTQONISNSR-IUCAKERBSA-N 1 0 268.338 0.667 50 0 CCAARO O=C(NCc1noc(-c2cccs2)n1)[C@H]1C=CC[NH2+]1 ZINC000534635536 328333398 /nfs/dbraw/zinc/33/33/98/328333398.db2.gz PPVKOVKDLOSHMN-MRVPVSSYSA-N 1 0 276.321 0.942 50 0 CCAARO CO[C@H]1CN(C)C[C@@H]1[NH2+]C1CCN(C(=O)C2CC2)CC1 ZINC000534659596 328342148 /nfs/dbraw/zinc/34/21/48/328342148.db2.gz ULSASWHZZPMNFY-KBPBESRZSA-N 1 0 281.400 0.306 50 0 CCAARO CCCn1nccc1S(=O)(=O)N1CCC[C@@H](C[NH3+])C1 ZINC000534648384 328343423 /nfs/dbraw/zinc/34/34/23/328343423.db2.gz GYWODAHLMOXUPJ-NSHDSACASA-N 1 0 286.401 0.653 50 0 CCAARO COCC[NH+]1CCC(C(=O)NCCc2ncc[nH]2)CC1 ZINC000534657545 328341054 /nfs/dbraw/zinc/34/10/54/328341054.db2.gz FNIDVQUMVIDGMQ-UHFFFAOYSA-N 1 0 280.372 0.427 50 0 CCAARO CC(C)Cc1nc(CN(C)C(=O)[C@@H]2C=CC[NH2+]2)no1 ZINC000534666912 328345568 /nfs/dbraw/zinc/34/55/68/328345568.db2.gz MQFVGVHQOCGSSU-JTQLQIEISA-N 1 0 264.329 0.755 50 0 CCAARO O=C([C@@H]1C=CC[NH2+]1)N1CCN(c2ccc(Cl)cn2)CC1 ZINC000534671696 328347707 /nfs/dbraw/zinc/34/77/07/328347707.db2.gz FOZGGQOZJPYMOL-LBPRGKRZSA-N 1 0 292.770 0.912 50 0 CCAARO CC(=O)N1CCO[C@@H](C[NH2+]C2CSCCSC2)C1 ZINC000534671721 328347905 /nfs/dbraw/zinc/34/79/05/328347905.db2.gz GCSFUVOWPVMIPC-LBPRGKRZSA-N 1 0 290.454 0.672 50 0 CCAARO [NH3+]Cc1nnc(SC[C@@H](O)CO)n1Cc1ccccc1 ZINC000534661879 328349741 /nfs/dbraw/zinc/34/97/41/328349741.db2.gz OTTCPIFFDODYRG-NSHDSACASA-N 1 0 294.380 0.230 50 0 CCAARO C[C@@H](CCNc1cncc(C(N)=O)n1)[NH+]1CCN(C)CC1 ZINC000534663307 328350849 /nfs/dbraw/zinc/35/08/49/328350849.db2.gz OGWXBEOKUXSPOO-NSHDSACASA-N 1 0 292.387 0.013 50 0 CCAARO CC(C)[C@H](CNC(=O)c1cccc(=O)[nH]1)[NH+](C)C ZINC000232733247 328449974 /nfs/dbraw/zinc/44/99/74/328449974.db2.gz NSNYEROGOZDQAK-NSHDSACASA-N 1 0 251.330 0.691 50 0 CCAARO C[C@H](CN1CCOCC1)[NH2+][C@H]1CCCC[C@@H]1C(N)=O ZINC000097103608 329526509 /nfs/dbraw/zinc/52/65/09/329526509.db2.gz NQZHFDOAFORZEZ-AGIUHOORSA-N 1 0 269.389 0.341 50 0 CCAARO CC[NH+]1CCC(CC(=O)NCc2nc(N)n[nH]2)CC1 ZINC000095353962 521544987 /nfs/dbraw/zinc/54/49/87/521544987.db2.gz NHTKYAKIWJPBSC-UHFFFAOYSA-N 1 0 266.349 0.125 50 0 CCAARO C[NH+](C)CC(=O)N[C@H]1CC(=O)N(Cc2cccc(F)c2)C1 ZINC000012298385 524045079 /nfs/dbraw/zinc/04/50/79/524045079.db2.gz XODCTVNIGZMHGB-ZDUSSCGKSA-N 1 0 293.342 0.604 50 0 CCAARO Cc1nc(N)sc1CC(=O)N(C)C[C@@H]1CCC[N@@H+]1C ZINC000584886754 545102477 /nfs/dbraw/zinc/10/24/77/545102477.db2.gz XSSAKGDYIHUXSP-JTQLQIEISA-N 1 0 282.413 1.129 50 0 CCAARO Cc1cccc2ncn(C[C@@]3(O)CCC[NH2+]C3)c(=O)c12 ZINC000670446896 545235496 /nfs/dbraw/zinc/23/54/96/545235496.db2.gz IYGAOWXIUQOCKO-OAHLLOKOSA-N 1 0 273.336 0.819 50 0 CCAARO O=C(N1CCOCC1)N1CCC([NH2+][C@H]2CCOC2)CC1 ZINC000670435718 545234643 /nfs/dbraw/zinc/23/46/43/545234643.db2.gz JSVOTFUMERNFEJ-ZDUSSCGKSA-N 1 0 283.372 0.282 50 0 CCAARO CC(C)c1ncc(C[N@@H+]2C[C@@H]3C(=O)N(C)C(=O)[C@@H]3C2)cn1 ZINC000670441978 545235342 /nfs/dbraw/zinc/23/53/42/545235342.db2.gz BSWMUSNQHFTSJR-TXEJJXNPSA-N 1 0 288.351 0.647 50 0 CCAARO CCNc1ncc(CN2CCOC[C@H](C[NH+](C)C)C2)cn1 ZINC000670449274 545235921 /nfs/dbraw/zinc/23/59/21/545235921.db2.gz ZISGLHOOIKAKIY-CQSZACIVSA-N 1 0 293.415 0.918 50 0 CCAARO CC[C@@H](C)NC(=O)C1CC[NH+](CCn2cnnc2)CC1 ZINC000670454142 545236075 /nfs/dbraw/zinc/23/60/75/545236075.db2.gz XTYYYSXJRQYMMT-GFCCVEGCSA-N 1 0 279.388 0.905 50 0 CCAARO Cc1ccnn1CCC(=O)NCC[N@@H+]1CCCC[C@H]1CO ZINC000670452529 545236080 /nfs/dbraw/zinc/23/60/80/545236080.db2.gz SBRWFTQDRBNIGI-AWEZNQCLSA-N 1 0 294.399 0.545 50 0 CCAARO CN1C[C@H](C[NH2+]C2CSCCSC2)OCC1=O ZINC000670469530 545237096 /nfs/dbraw/zinc/23/70/96/545237096.db2.gz LIYNTOMERYNYNK-JTQLQIEISA-N 1 0 276.427 0.282 50 0 CCAARO CCOC(=O)CN(C)C(=O)[C@H]1C[N@H+](C)C[C@H]1C(F)(F)F ZINC000952992692 615187517 /nfs/dbraw/zinc/18/75/17/615187517.db2.gz BREVWRHETOKPNY-DTWKUNHWSA-N 1 0 296.289 0.748 50 0 CCAARO CCn1ccc(CNC[C@H]2CC[N@H+](CCOC)C2)n1 ZINC000952963061 616031849 /nfs/dbraw/zinc/03/18/49/616031849.db2.gz FHYFWRTXPGGZJV-CYBMUJFWSA-N 1 0 266.389 0.961 50 0 CCAARO COc1cccn(CC(=O)N2C[C@@H]3CCC[NH2+][C@@H]3C2)c1=O ZINC000095518117 623271175 /nfs/dbraw/zinc/27/11/75/623271175.db2.gz ZSBUAUAYDDSPKA-NWDGAFQWSA-N 1 0 291.351 0.067 50 0 CCAARO Cn1ccnc1COCC(=O)N[C@@H](C[NH3+])C1CCCC1 ZINC000888096975 631291231 /nfs/dbraw/zinc/29/12/31/631291231.db2.gz YAPIAOPRPPUYFF-LBPRGKRZSA-N 1 0 280.372 0.570 50 0 CCAARO O=C1NC(=O)[C@](c2cccnc2)(C2CC[NH2+]CC2)N1 ZINC000067909456 638223106 /nfs/dbraw/zinc/22/31/06/638223106.db2.gz RQBBGUGRQXEYSW-CYBMUJFWSA-N 1 0 260.297 0.116 50 0 CCAARO Cc1cnc(N)nc1N1CC23CN(C)CC2(C1)C[NH+](C)C3 ZINC000091781467 649711016 /nfs/dbraw/zinc/71/10/16/649711016.db2.gz KUJGETQVTBFVHY-UHFFFAOYSA-N 1 0 288.399 0.051 50 0 CCAARO CC(C)C[NH+]1CCN(c2cncc(C(=O)N(C)C)n2)CC1 ZINC000341382489 719338049 /nfs/dbraw/zinc/33/80/49/719338049.db2.gz PTRJGKLSIFQHFA-UHFFFAOYSA-N 1 0 291.399 0.956 50 0 CCAARO O=c1[nH]ccn1CCN1CCC([NH+]2CCSCC2)CC1 ZINC000243932647 800846649 /nfs/dbraw/zinc/84/66/49/800846649.db2.gz BXHSOKBAYRQOIU-UHFFFAOYSA-N 1 0 296.440 0.690 50 0 CCAARO O=c1c2sccc2ncn1CCN1CC[NH2+]CC1 ZINC000032553526 816322523 /nfs/dbraw/zinc/32/25/23/816322523.db2.gz KFMRXVSTAJYPPB-UHFFFAOYSA-N 1 0 264.354 0.363 50 0 CCAARO CC(C)[N@H+](CCC(N)=O)C[C@]1(O)CCCN2CCCC[C@@H]21 ZINC000063833772 820263915 /nfs/dbraw/zinc/26/39/15/820263915.db2.gz QISVKBPRJUJCSL-GDBMZVCRSA-N 1 0 297.443 0.952 50 0 CCAARO C[N@@H+]1CCOC[C@@H](CNC(=O)c2ccc[nH]c2=O)C1 ZINC000823800999 821541820 /nfs/dbraw/zinc/54/18/20/821541820.db2.gz HARWSBQBCSXHCS-JTQLQIEISA-N 1 0 265.313 0.095 50 0 CCAARO COc1ncc(CN2CCOC[C@@H](C[NH+](C)C)C2)cn1 ZINC000824852228 821641464 /nfs/dbraw/zinc/64/14/64/821641464.db2.gz XJWWGPGLAUHAMS-ZDUSSCGKSA-N 1 0 280.372 0.495 50 0 CCAARO CSCC[C@H]([NH3+])C(=O)NCc1cnc(SC)n1C ZINC000824964616 821644739 /nfs/dbraw/zinc/64/47/39/821644739.db2.gz SAQMVNNYZSGYIP-VIFPVBQESA-N 1 0 288.442 0.839 50 0 CCAARO Cc1nnc([C@H]2CCC[N@H+](CCn3cnnc3)C2)[nH]1 ZINC000825262135 821651256 /nfs/dbraw/zinc/65/12/56/821651256.db2.gz LEGAAJMYWGMVSB-NSHDSACASA-N 1 0 261.333 0.584 50 0 CCAARO CN(C)c1nccnc1NCC[N@@H+]1CCC[C@H](CO)C1 ZINC000828711229 821812564 /nfs/dbraw/zinc/81/25/64/821812564.db2.gz SUJJZMGFVWNSFV-LBPRGKRZSA-N 1 0 279.388 0.659 50 0 CCAARO O=C(NCC[N@H+]1CCC[C@H](CO)C1)C1CC=CC1 ZINC000828711103 821813308 /nfs/dbraw/zinc/81/33/08/821813308.db2.gz DNSFLKYVVNGJRI-LBPRGKRZSA-N 1 0 252.358 0.773 50 0 CCAARO Cc1ncc(CO)c(CN2CC[C@H]([NH+](C)C)[C@@H](O)C2)c1O ZINC000828832721 821837570 /nfs/dbraw/zinc/83/75/70/821837570.db2.gz BHJGQUDGESBRSC-KBPBESRZSA-N 1 0 295.383 0.085 50 0 CCAARO Cn1ccnc(O[C@@H]2Cc3ccccc3[C@H]2[NH3+])c1=O ZINC000585652732 840934781 /nfs/dbraw/zinc/93/47/81/840934781.db2.gz ULHJITFBERUWIO-VXGBXAGGSA-N 1 0 257.293 0.784 50 0 CCAARO Cc1cc(=O)[nH]c(CCNc2cc(C[NH3+])nc(C)n2)n1 ZINC000067843057 853869160 /nfs/dbraw/zinc/86/91/60/853869160.db2.gz FDWHSWUVTCMIOB-UHFFFAOYSA-N 1 0 274.328 0.290 50 0 CCAARO COc1c[nH]c(CN2CCC[C@@](O)(CO)C2)cc1=O ZINC000072159386 854028305 /nfs/dbraw/zinc/02/83/05/854028305.db2.gz HZAUAPMURXPIAE-ZDUSSCGKSA-N 1 0 268.313 0.115 50 0 CCAARO O=C(Cn1cnnn1)N1C[C@H]2CC[C@H](C[N@H+]2CC2CC2)C1 ZINC000095498324 185000061 /nfs/dbraw/zinc/00/00/61/185000061.db2.gz LBQALQWXAWYAHC-CHWSQXEVSA-N 1 0 290.371 0.006 50 0 CCAARO CCc1nnc(CNC(=O)CN2CCC[N@H+](C)CC2)s1 ZINC000222785725 230398548 /nfs/dbraw/zinc/39/85/48/230398548.db2.gz FOBMKCANDRKKNC-UHFFFAOYSA-N 1 0 297.428 0.354 50 0 CCAARO CC(C)NC(=O)NC(=O)[C@H](C)[NH2+][C@@H](C)c1cn[nH]c1 ZINC000095941506 185036595 /nfs/dbraw/zinc/03/65/95/185036595.db2.gz NCRAIOFITSZWPM-IUCAKERBSA-N 1 0 267.333 0.683 50 0 CCAARO CC(C)N1CCC[C@H]([N@H+](C)CC(C)(CO)CO)C1=O ZINC000095975888 185050983 /nfs/dbraw/zinc/05/09/83/185050983.db2.gz JTSFHIZTAVUTAZ-LBPRGKRZSA-N 1 0 272.389 0.309 50 0 CCAARO Cc1n[nH]c(C)c1S(=O)(=O)N[C@@H]1CC[NH2+]C[C@H]1C ZINC000094345755 349568617 /nfs/dbraw/zinc/56/86/17/349568617.db2.gz ODWMNZLKADUHRD-GMSGAONNSA-N 1 0 272.374 0.303 50 0 CCAARO [NH3+]C[C@@H]1CN(C(=O)Cc2ccc(F)c(F)c2)CCO1 ZINC000095045441 349584613 /nfs/dbraw/zinc/58/46/13/349584613.db2.gz XRGPZAXZQTZRGB-SNVBAGLBSA-N 1 0 270.279 0.693 50 0 CCAARO CC(=O)NCc1ccc(C(=O)N2CC[NH2+]C[C@H]2C)cc1 ZINC000125359292 187180929 /nfs/dbraw/zinc/18/09/29/187180929.db2.gz WFXGGKIWXKKCPW-LLVKDONJSA-N 1 0 275.352 0.757 50 0 CCAARO O=C(NC[C@@H](O)c1ccccc1F)[C@@H]1CCC[NH2+]1 ZINC000095097964 349590866 /nfs/dbraw/zinc/59/08/66/349590866.db2.gz ZJIJKWACGDUVJU-NWDGAFQWSA-N 1 0 252.289 0.727 50 0 CCAARO Cc1nc(N)nc(N2CC[C@@]3(O)CC[NH2+]C[C@H]3C2)c1Cl ZINC000095385093 349606350 /nfs/dbraw/zinc/60/63/50/349606350.db2.gz LRECPABDXNPPPG-ZANVPECISA-N 1 0 297.790 0.571 50 0 CCAARO CS(=O)(=O)CC1(C[NH2+]Cc2ccncc2)CC1 ZINC000096449364 349618930 /nfs/dbraw/zinc/61/89/30/349618930.db2.gz RXUBILKDTFXPLW-UHFFFAOYSA-N 1 0 254.355 0.996 50 0 CCAARO CC(C)[C@@H]([NH2+]CCn1ccnc1)C(=O)N1CCOCC1 ZINC000097033572 185156014 /nfs/dbraw/zinc/15/60/14/185156014.db2.gz MBJDGIVAOOAYRE-CYBMUJFWSA-N 1 0 280.372 0.356 50 0 CCAARO Cn1cc(C[NH2+][C@@H]2CCCCC[C@@H]2C(N)=O)cn1 ZINC000097113888 349628715 /nfs/dbraw/zinc/62/87/15/349628715.db2.gz IKTPKQJLOODFED-NWDGAFQWSA-N 1 0 250.346 0.944 50 0 CCAARO CC(C)C[N@@H+]1CCN(Cc2cnc(N)nc2)C[C@H](O)C1 ZINC000097117748 349628811 /nfs/dbraw/zinc/62/88/11/349628811.db2.gz XPZBYCGLEZEIPI-CYBMUJFWSA-N 1 0 279.388 0.193 50 0 CCAARO CCN(C)S(=O)(=O)N[C@@H](C[NH3+])C1CCCCC1 ZINC000097229382 349635993 /nfs/dbraw/zinc/63/59/93/349635993.db2.gz FVDRYRJRQXOGSL-NSHDSACASA-N 1 0 263.407 0.680 50 0 CCAARO COC[C@@H](O)CN1CCC([NH2+][C@H]2CCCSC2)CC1 ZINC000097370857 349638994 /nfs/dbraw/zinc/63/89/94/349638994.db2.gz OEBYMHODFMGVNQ-KBPBESRZSA-N 1 0 288.457 0.943 50 0 CCAARO COC(=O)c1cn(CC[NH+]2CCCC2)cc2c(=O)[nH]nc1-2 ZINC000253412244 352534176 /nfs/dbraw/zinc/53/41/76/352534176.db2.gz QHZUUCMPQYLGCJ-UHFFFAOYSA-N 1 0 290.323 0.559 50 0 CCAARO COC[C@H](O)C[N@H+](C)[C@H](C)C(=O)N1CCC(C)CC1 ZINC000110621448 349761334 /nfs/dbraw/zinc/76/13/34/349761334.db2.gz WFRVBHRNIPKIRM-CHWSQXEVSA-N 1 0 272.389 0.573 50 0 CCAARO CN(CCC[NH3+])S(=O)(=O)CCc1cccs1 ZINC000253415994 352535030 /nfs/dbraw/zinc/53/50/30/352535030.db2.gz IOMKHARFRMLZRV-UHFFFAOYSA-N 1 0 262.400 0.901 50 0 CCAARO Cc1cnc(C)c(N2CCC[C@](O)(C[NH+](C)C)C2)n1 ZINC000072418440 302338000 /nfs/dbraw/zinc/33/80/00/302338000.db2.gz NYFDCQUWGGJDLN-AWEZNQCLSA-N 1 0 264.373 0.986 50 0 CCAARO C1CC1c1nsc(N2CCN([C@H]3CC[NH2+]C3)CC2)n1 ZINC000261639113 137013590 /nfs/dbraw/zinc/01/35/90/137013590.db2.gz WVXFDIJMJRIVFK-NSHDSACASA-N 1 0 279.413 0.899 50 0 CCAARO CCN1CCO[C@@H](C(=O)N2CCCC[C@H]2C[NH3+])C1 ZINC000262556439 137046885 /nfs/dbraw/zinc/04/68/85/137046885.db2.gz YYLOIHDFBXUYLH-NWDGAFQWSA-N 1 0 255.362 0.047 50 0 CCAARO CC[N@H+](C)CCNS(=O)(=O)CC[C@H](C)CCOC ZINC000253429231 352535656 /nfs/dbraw/zinc/53/56/56/352535656.db2.gz MKUHYOPOQUXXHT-GFCCVEGCSA-N 1 0 280.434 0.920 50 0 CCAARO COc1ccc(N2C(=O)C[C@H]([NH2+]CCCO)C2=O)cc1 ZINC000001827793 347962620 /nfs/dbraw/zinc/96/26/20/347962620.db2.gz KNINRNFXFDTOFG-LBPRGKRZSA-N 1 0 278.308 0.299 50 0 CCAARO CC(C)[NH+](CCNC(=O)CN1CCCC1=O)C(C)C ZINC000001856108 347963829 /nfs/dbraw/zinc/96/38/29/347963829.db2.gz ZULJGOSFKWFVRX-UHFFFAOYSA-N 1 0 269.389 0.844 50 0 world CCAARO Cc1cc(=O)oc2cc(NC(=O)CNC(=O)C[NH3+])ccc12 ZINC000002517179 347967861 /nfs/dbraw/zinc/96/78/61/347967861.db2.gz LPLILQIZVFKNJC-UHFFFAOYSA-N 1 0 289.291 0.115 50 0 CCAARO c1c(N2CCOCC2)ssc1=[N+]1CCOCC1 ZINC000004582705 347998099 /nfs/dbraw/zinc/99/80/99/347998099.db2.gz FHHVWIUOZUWMGL-UHFFFAOYSA-N 1 0 273.403 0.449 50 0 CCAARO C[C@@H]1C[NH+](CCn2cnc3c2ncnc3N)C[C@@H](C)O1 ZINC000019924907 348073826 /nfs/dbraw/zinc/07/38/26/348073826.db2.gz GKVDMQKSEFKMGT-NXEZZACHSA-N 1 0 276.344 0.518 50 0 CCAARO O=C(Nc1ccc2c(c1)C(=O)NC2=O)C1CC[NH2+]CC1 ZINC000019966649 348075002 /nfs/dbraw/zinc/07/50/02/348075002.db2.gz QXBFEIDTPNTYAW-UHFFFAOYSA-N 1 0 273.292 0.508 50 0 CCAARO COC(=O)c1c(C)[n+](C)cc2c1CO[C@H](C)OC2 ZINC000020069267 348077210 /nfs/dbraw/zinc/07/72/10/348077210.db2.gz QPKNQQYFBAPCHQ-SECBINFHSA-N 1 0 252.290 0.999 50 0 CCAARO C[N@@H+]1CCN(Cc2cccc3c2OCO3)C[C@@H]1CCO ZINC000019220041 348058338 /nfs/dbraw/zinc/05/83/38/348058338.db2.gz GHAAMKIMGYXQPI-ZDUSSCGKSA-N 1 0 278.352 0.914 50 0 CCAARO Cc1cc(NC(=O)CN2CC[NH+](C(C)C)CC2)n(C)n1 ZINC000028973296 348109258 /nfs/dbraw/zinc/10/92/58/348109258.db2.gz KENOCKMXGIPYJQ-UHFFFAOYSA-N 1 0 279.388 0.693 50 0 CCAARO C[NH+](C)CCNC(=O)[C@H]1CC(=O)N(c2cccc(F)c2)C1 ZINC000034916205 348151917 /nfs/dbraw/zinc/15/19/17/348151917.db2.gz SDEWTYUTIVSJEP-NSHDSACASA-N 1 0 293.342 0.856 50 0 CCAARO CC(=O)NCCNC(=O)C[N@H+](C)CCCc1ccccc1 ZINC000036395428 348166714 /nfs/dbraw/zinc/16/67/14/348166714.db2.gz SLHJXUPFVYNLMG-UHFFFAOYSA-N 1 0 291.395 0.803 50 0 CCAARO CCS(=O)(=O)N1CCC([NH2+]Cc2c[nH]nc2C)CC1 ZINC000036901693 348173681 /nfs/dbraw/zinc/17/36/81/348173681.db2.gz ZZIKWSZKTKJGBI-UHFFFAOYSA-N 1 0 286.401 0.622 50 0 CCAARO O=C(CN1CC[NH2+]CC1)NC[C@@H]1Cc2ccccc2O1 ZINC000038010039 348222538 /nfs/dbraw/zinc/22/25/38/348222538.db2.gz FDANNSYYXHJSHZ-ZDUSSCGKSA-N 1 0 275.352 0.012 50 0 CCAARO C[C@@H](NC(=O)C1([NH3+])CCCC1)c1nnc2n1CCC2 ZINC000037616272 348193879 /nfs/dbraw/zinc/19/38/79/348193879.db2.gz JJWIZEXAVUNRKC-SECBINFHSA-N 1 0 263.345 0.673 50 0 CCAARO CCOc1cccc(CNC(=O)[C@@H]2C[C@@H](O)C[NH2+]2)c1 ZINC000037679746 348198263 /nfs/dbraw/zinc/19/82/63/348198263.db2.gz MWRSZOLIBMTOKT-YPMHNXCESA-N 1 0 264.325 0.424 50 0 CCAARO CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1C[C@H](O)C[NH2+]1 ZINC000037801066 348205161 /nfs/dbraw/zinc/20/51/61/348205161.db2.gz FSXGOXITCZUACM-RYUDHWBXSA-N 1 0 292.335 0.487 50 0 CCAARO CCN(Cc1ccc2c(c1)OCO2)C(=O)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000037801069 348205511 /nfs/dbraw/zinc/20/55/11/348205511.db2.gz FSXGOXITCZUACM-VXGBXAGGSA-N 1 0 292.335 0.487 50 0 CCAARO C[C@H]([NH2+]CCn1cccn1)C(=O)N1CCCCC1 ZINC000042540980 348284632 /nfs/dbraw/zinc/28/46/32/348284632.db2.gz DDKGBKKYHXWKSJ-LBPRGKRZSA-N 1 0 250.346 0.874 50 0 CCAARO Cc1cccc(OCCNC(=O)[C@@H]2C[C@H](O)C[NH2+]2)c1 ZINC000042897735 348300800 /nfs/dbraw/zinc/30/08/00/348300800.db2.gz WTYXLBHURXZMIV-AAEUAGOBSA-N 1 0 264.325 0.213 50 0 CCAARO C[N@H+](CC[C@@H]1CCCCO1)CC(=O)N1CCOCC1 ZINC000347397326 137334602 /nfs/dbraw/zinc/33/46/02/137334602.db2.gz FQJLOTCJNHGWIB-ZDUSSCGKSA-N 1 0 270.373 0.736 50 0 CCAARO CNC(=O)c1ccc(S(=O)(=O)N2CC[C@H](C[NH3+])C2)cc1 ZINC000050246813 348471802 /nfs/dbraw/zinc/47/18/02/348471802.db2.gz UAQSIIBZSRHUKD-SNVBAGLBSA-N 1 0 297.380 0.016 50 0 CCAARO CCn1cc(C[N@H+](CC(C)C)C[C@H](O)CO)cn1 ZINC000055182767 348571802 /nfs/dbraw/zinc/57/18/02/348571802.db2.gz ZYBNHYGMVPSGNT-ZDUSSCGKSA-N 1 0 255.362 0.714 50 0 CCAARO CO[C@H]1C[NH2+]C[C@H]1NC(=O)C1(c2ccccc2)CC1 ZINC000061618324 348656413 /nfs/dbraw/zinc/65/64/13/348656413.db2.gz SANYIDZCFPJGMP-OLZOCXBDSA-N 1 0 260.337 0.821 50 0 CCAARO Cc1nn(C)c(N(C)C)c1C[NH2+]CCc1cnn(C)c1 ZINC000058420009 348627845 /nfs/dbraw/zinc/62/78/45/348627845.db2.gz JQPULXSGGVJLEN-UHFFFAOYSA-N 1 0 276.388 0.860 50 0 CCAARO CN(C)C(=O)c1cccc(CN2CC[NH+](CCO)CC2)c1 ZINC000060460682 348644697 /nfs/dbraw/zinc/64/46/97/348644697.db2.gz BUWRONVPRIJALP-UHFFFAOYSA-N 1 0 291.395 0.498 50 0 CCAARO C[NH+](C)[C@@H]1C[C@@H](CO)N(C(=O)Cc2cccnc2)C1 ZINC000065383381 348712447 /nfs/dbraw/zinc/71/24/47/348712447.db2.gz VYULVTFVPFPVQT-OLZOCXBDSA-N 1 0 263.341 0.148 50 0 CCAARO Cn1nnnc1SCCNC(=O)C[NH+]1CCCCCC1 ZINC000065421322 348715609 /nfs/dbraw/zinc/71/56/09/348715609.db2.gz VHBOTTSGPSUKND-UHFFFAOYSA-N 1 0 298.416 0.294 50 0 CCAARO CC[NH+]1CCN([C@@H](C)CNC(=O)NCc2cc[nH]n2)CC1 ZINC000065451741 348716390 /nfs/dbraw/zinc/71/63/90/348716390.db2.gz WLCZQSZQQDBWIW-LBPRGKRZSA-N 1 0 294.403 0.235 50 0 CCAARO CCOc1ccccc1NC(=O)CC(=O)NCC[NH3+] ZINC000065488169 348718743 /nfs/dbraw/zinc/71/87/43/348718743.db2.gz OIZIZXMWBBJMTO-UHFFFAOYSA-N 1 0 265.313 0.489 50 0 CCAARO COc1cc(NCC[N@@H+]2CCCC[C@H]2CO)ncn1 ZINC000065496439 348719377 /nfs/dbraw/zinc/71/93/77/348719377.db2.gz YZDKMYLRJFLAMQ-NSHDSACASA-N 1 0 266.345 0.744 50 0 CCAARO COCC(=O)N1CCC[C@@H](C(=O)NCC[NH+]2CCCC2)C1 ZINC000065497649 348719755 /nfs/dbraw/zinc/71/97/55/348719755.db2.gz GMHNGLKTKULDLF-CYBMUJFWSA-N 1 0 297.399 0.083 50 0 CCAARO O[C@H](Cn1cccn1)C[NH+]1CCC(Cn2cccn2)CC1 ZINC000065624361 348724926 /nfs/dbraw/zinc/72/49/26/348724926.db2.gz JLZPWUSGGDSVGY-HNNXBMFYSA-N 1 0 289.383 0.853 50 0 CCAARO Cc1ccc(C[N@@H+]2CC[C@@H](CNC(=O)C(N)=O)C2)cc1C ZINC000067587599 348777316 /nfs/dbraw/zinc/77/73/16/348777316.db2.gz QLBVPXLFJWMZPQ-AWEZNQCLSA-N 1 0 289.379 0.727 50 0 CCAARO O=c1[nH]c2cc3c(cc2cc1C[N@H+]1CC[C@H](O)C1)OCO3 ZINC000067726897 348783198 /nfs/dbraw/zinc/78/31/98/348783198.db2.gz ZKNWBSNRAKJROY-NSHDSACASA-N 1 0 288.303 0.823 50 0 CCAARO NC(=O)C(=O)NC[C@@H]1CC[N@H+](Cc2ccccc2F)C1 ZINC000067740000 348783429 /nfs/dbraw/zinc/78/34/29/348783429.db2.gz ZTGPEHVOVMTDCX-JTQLQIEISA-N 1 0 279.315 0.249 50 0 CCAARO C[C@@H]1CN(Cc2cccc(OCC(N)=O)c2)CC[N@@H+]1C ZINC000067757255 348784018 /nfs/dbraw/zinc/78/40/18/348784018.db2.gz FQKZTEWERRIEEB-GFCCVEGCSA-N 1 0 277.368 0.687 50 0 CCAARO C[C@H](C(=O)N1CCC[C@@H]1[C@@H]1CCC[N@@H+]1C)n1cncn1 ZINC000069616288 348855187 /nfs/dbraw/zinc/85/51/87/348855187.db2.gz IOACFDHGGRTJQV-FRRDWIJNSA-N 1 0 277.372 0.924 50 0 CCAARO Cc1cnn([C@H](C)[C@H](C)[NH2+]CCN2C(=O)CNC2=O)c1 ZINC000069817445 348862255 /nfs/dbraw/zinc/86/22/55/348862255.db2.gz DEBBNSMUENCXAB-WDEREUQCSA-N 1 0 279.344 0.282 50 0 CCAARO CC[C@@H]1CN(CC(=O)N2CCC2)CC[N@@H+]1CCOC ZINC000069840653 348863454 /nfs/dbraw/zinc/86/34/54/348863454.db2.gz QNJRBDRDEKWDNE-CYBMUJFWSA-N 1 0 269.389 0.261 50 0 CCAARO O=C(C[NH2+][C@@H]1CCCN(c2cccnn2)C1)N1CCCC1 ZINC000069947486 348867145 /nfs/dbraw/zinc/86/71/45/348867145.db2.gz NSSVCCPVPLOJKL-CYBMUJFWSA-N 1 0 289.383 0.657 50 0 CCAARO CC(C)(C)[C@H](O)C[NH+]1CCN(C(=O)COCC2CC2)CC1 ZINC000069929190 348867266 /nfs/dbraw/zinc/86/72/66/348867266.db2.gz HPXITHCOHIZZOI-CQSZACIVSA-N 1 0 298.427 0.964 50 0 CCAARO C/C=C/Cc1nnc(C(=O)N2CC[C@H]([NH+](C)C)C2)o1 ZINC000071775942 348911042 /nfs/dbraw/zinc/91/10/42/348911042.db2.gz ZFJZNDBDGDUVFB-YEZKRMTDSA-N 1 0 264.329 0.964 50 0 CCAARO C[C@@H]1CCC[N@H+](Cc2cc(=O)n(C)c(=O)n2C)CC1 ZINC000071842069 348911746 /nfs/dbraw/zinc/91/17/46/348911746.db2.gz XKVMHWGPGBFREP-LLVKDONJSA-N 1 0 265.357 0.706 50 0 CCAARO CCOC(=O)c1cn(CC[C@@H]2CCCC[NH2+]2)nn1 ZINC000072233194 348916060 /nfs/dbraw/zinc/91/60/60/348916060.db2.gz KQVWXTWWHLDLFH-JTQLQIEISA-N 1 0 252.318 0.987 50 0 CCAARO COCCNC(=O)C[NH2+][C@@H](C)[C@H](C)n1cccn1 ZINC000072269723 348918115 /nfs/dbraw/zinc/91/81/15/348918115.db2.gz QHTJZYCZMUYJFC-QWRGUYRKSA-N 1 0 254.334 0.185 50 0 CCAARO CS(=O)(=O)CCC[NH2+]C[C@@H]1CCCN1c1cccnn1 ZINC000072279444 348918966 /nfs/dbraw/zinc/91/89/66/348918966.db2.gz ZTFPMMBIOROFAD-LBPRGKRZSA-N 1 0 298.412 0.470 50 0 CCAARO C[NH+](C)C[C@@H]1CN(c2ncnc3c2CCC3)CCO1 ZINC000072276587 348919555 /nfs/dbraw/zinc/91/95/55/348919555.db2.gz QOIWETWSYMLWDT-LLVKDONJSA-N 1 0 262.357 0.732 50 0 CCAARO Cc1noc(C)c1S(=O)(=O)NC1CC[NH+](C)CC1 ZINC000074861093 349008642 /nfs/dbraw/zinc/00/86/42/349008642.db2.gz PHQONRCHALRKFX-UHFFFAOYSA-N 1 0 273.358 0.664 50 0 CCAARO Cc1cc(N(C)C)nc(N[C@H]2CCCCNC2=O)[nH+]1 ZINC000075125702 349023058 /nfs/dbraw/zinc/02/30/58/349023058.db2.gz GAQSKYRVTKCQKN-JTQLQIEISA-N 1 0 263.345 0.932 50 0 CCAARO NC(=O)c1ccc(/C=C\C(=O)N2CCC[C@H]([NH3+])C2)cc1 ZINC000255132737 352540589 /nfs/dbraw/zinc/54/05/89/352540589.db2.gz NRLFEMILSTVKPE-UJZCVKTISA-N 1 0 273.336 0.748 50 0 CCAARO Cc1ccc(C[NH2+]CCS(=O)(=O)N2CCOCC2)cc1 ZINC000078758011 349152281 /nfs/dbraw/zinc/15/22/81/349152281.db2.gz KFWMCBZHTYXMME-UHFFFAOYSA-N 1 0 298.408 0.747 50 0 CCAARO COC(=O)CC(C)(C)[NH2+]CCN1C(=O)NC(C)(C)C1=O ZINC000079109503 349167884 /nfs/dbraw/zinc/16/78/84/349167884.db2.gz AUNROHZEHRHUSM-UHFFFAOYSA-N 1 0 285.344 0.248 50 0 CCAARO C[C@H]([C@@H](C)S(C)(=O)=O)[N@H+](C)CCCCCO ZINC000079100364 349168393 /nfs/dbraw/zinc/16/83/93/349168393.db2.gz SAWXFNBKRDYKMY-GHMZBOCLSA-N 1 0 251.392 0.902 50 0 CCAARO COCC[N@H+](C)CCNC(=O)NCc1ccco1 ZINC000083860930 349311860 /nfs/dbraw/zinc/31/18/60/349311860.db2.gz PDVDYXZZJUXPOV-UHFFFAOYSA-N 1 0 255.318 0.657 50 0 CCAARO COC(=O)[C@]1(C)CCN(C(=O)C[N@H+](C)C(C)C)C1 ZINC000089869441 349409591 /nfs/dbraw/zinc/40/95/91/349409591.db2.gz XIBCRPOHTXLORH-CYBMUJFWSA-N 1 0 256.346 0.738 50 0 CCAARO C[C@H]1C[N@H+](C)CCN1CC(=O)NCc1ccco1 ZINC000089939107 349414993 /nfs/dbraw/zinc/41/49/93/349414993.db2.gz CCZBPNGFHCVATB-NSHDSACASA-N 1 0 251.330 0.532 50 0 CCAARO CC[C@H]1CN(C(=O)CN2CSCC2=O)C[C@H]1[NH+](C)C ZINC000089948420 349415835 /nfs/dbraw/zinc/41/58/35/349415835.db2.gz BPTRSMSBGIZEHD-WDEREUQCSA-N 1 0 285.413 0.318 50 0 CCAARO CC(=O)N[C@@H]1CCC[N@@H+](Cc2cnn(C)c2C)C1 ZINC000121458530 350039641 /nfs/dbraw/zinc/03/96/41/350039641.db2.gz ONQHMXWGRPZEAQ-CYBMUJFWSA-N 1 0 250.346 0.829 50 0 CCAARO C[NH+](C)C[C@@H]1CN(c2cc(C3CC3)ncn2)C[C@@H]1CO ZINC000091474199 180165308 /nfs/dbraw/zinc/16/53/08/180165308.db2.gz LFIDJFBXAOUGPK-CHWSQXEVSA-N 1 0 276.384 0.960 50 0 CCAARO COCC[N@H+](C)C[C@@H]1CN(c2ccncc2F)C[C@@H]1CO ZINC000091664696 180220779 /nfs/dbraw/zinc/22/07/79/180220779.db2.gz REOXOISIEFPWIM-CHWSQXEVSA-N 1 0 297.374 0.844 50 0 CCAARO O=C(C1CC[NH+](Cc2ccco2)CC1)N1C[C@H](O)CO1 ZINC000091769828 180249529 /nfs/dbraw/zinc/24/95/29/180249529.db2.gz RJDDPYJMVONDOD-LBPRGKRZSA-N 1 0 280.324 0.626 50 0 CCAARO [NH3+][C@@H]1CCN(C(=O)CCCc2ccc3[nH]c(=O)[nH]c3c2)C1 ZINC000132557510 350311429 /nfs/dbraw/zinc/31/14/29/350311429.db2.gz PJPGABDAXKTYRM-LLVKDONJSA-N 1 0 288.351 0.739 50 0 CCAARO C[NH2+][C@@H]1CCCN(C(=O)c2ccc(N(C)C)nc2)C1 ZINC000133545862 350338672 /nfs/dbraw/zinc/33/86/72/350338672.db2.gz JRKNQEWIBRPUBM-GFCCVEGCSA-N 1 0 262.357 0.972 50 0 CCAARO [NH3+]CCc1ccc(C(=O)NCCc2ncc[nH]2)cc1 ZINC000139598648 350448081 /nfs/dbraw/zinc/44/80/81/350448081.db2.gz HKJXXGKEGVPLBM-UHFFFAOYSA-N 1 0 258.325 0.883 50 0 CCAARO O=C(NC[C@H]1C[N@@H+]2CCC[C@H]2CO1)c1ccncc1 ZINC000106166520 186103627 /nfs/dbraw/zinc/10/36/27/186103627.db2.gz GUOYOEOCFCWMNF-STQMWFEESA-N 1 0 261.325 0.675 50 0 CCAARO C[C@H](CNC(=O)CCn1cncn1)[N@@H+]1CCC[C@@H](C)C1 ZINC000106625098 186128752 /nfs/dbraw/zinc/12/87/52/186128752.db2.gz FOQGXXQFTAVZKN-CHWSQXEVSA-N 1 0 279.388 0.905 50 0 CCAARO O=c1ccc(-n2cccn2)nn1CC1CC[NH2+]CC1 ZINC000618254129 365960349 /nfs/dbraw/zinc/96/03/49/365960349.db2.gz FCOJFVRFYQHROT-UHFFFAOYSA-N 1 0 259.313 0.429 50 0 CCAARO CCOc1ccccc1CNC(=O)[C@H]1C[C@H](O)C[NH2+]1 ZINC000150932536 350487220 /nfs/dbraw/zinc/48/72/20/350487220.db2.gz TYJPOLBOUCFSBP-NWDGAFQWSA-N 1 0 264.325 0.424 50 0 CCAARO CO[C@@H]1CCCN(C(=O)C2(OC)CC[NH2+]CC2)C1 ZINC000151893159 350512764 /nfs/dbraw/zinc/51/27/64/350512764.db2.gz XMEGRVMNWILXQW-LLVKDONJSA-N 1 0 256.346 0.392 50 0 CCAARO O=C(c1cn[nH]n1)N1CCC(C[NH+]2CCCC2)CC1 ZINC000108631321 186224521 /nfs/dbraw/zinc/22/45/21/186224521.db2.gz UIKFQJOYPCINLL-UHFFFAOYSA-N 1 0 263.345 0.753 50 0 CCAARO CC(C)C[N@@H+]1CC[C@@H](CNC(=O)c2cn[nH]n2)C1 ZINC000161964046 350732572 /nfs/dbraw/zinc/73/25/72/350732572.db2.gz KBYPRWXSRZIJPY-JTQLQIEISA-N 1 0 251.334 0.512 50 0 CCAARO CCS(=O)(=O)NCCC[N@@H+]1CC[C@H](C)C[C@@H]1[C@@H](C)O ZINC000170604031 350847742 /nfs/dbraw/zinc/84/77/42/350847742.db2.gz TWKLKBIKAQKUEI-YNEHKIRRSA-N 1 0 292.445 0.797 50 0 CCAARO Cc1cnn(C[C@H]2CN(C[C@H](O)C(F)(F)F)CCO2)c1 ZINC000181692101 351331934 /nfs/dbraw/zinc/33/19/34/351331934.db2.gz FZTAAIZCGYBDNQ-MNOVXSKESA-N 1 0 293.289 0.816 50 0 CCAARO Cc1nscc1C(=O)NCC1CC[NH+](CCO)CC1 ZINC000182212989 351352852 /nfs/dbraw/zinc/35/28/52/351352852.db2.gz GDKWYYLLZGYRNP-UHFFFAOYSA-N 1 0 283.397 0.886 50 0 CCAARO C[NH+](C)C[C@@]1(CO)CCCN(Cc2c[nH]cn2)C1 ZINC000215747446 351937879 /nfs/dbraw/zinc/93/78/79/351937879.db2.gz HBYMINALDZBZJO-ZDUSSCGKSA-N 1 0 252.362 0.546 50 0 CCAARO NC(=O)c1cccnc1N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000215911474 351938996 /nfs/dbraw/zinc/93/89/96/351938996.db2.gz JVEJQWAJIBHIMR-LBPRGKRZSA-N 1 0 290.367 0.339 50 0 CCAARO CC1(C)CN(CCO[C@@H]2CCCCO2)CC[N@@H+]1CCO ZINC000225532648 352008437 /nfs/dbraw/zinc/00/84/37/352008437.db2.gz UPXWYYNYQPSQAI-CQSZACIVSA-N 1 0 286.416 0.918 50 0 CCAARO COCCc1nc(CNC(=O)CC[NH+]2CCCC2)no1 ZINC000219585497 351968342 /nfs/dbraw/zinc/96/83/42/351968342.db2.gz XRFBQJDETMWSQF-UHFFFAOYSA-N 1 0 282.344 0.361 50 0 CCAARO CSCCC(=O)N[C@@H]1COCC[C@@H]1OCC[NH+](C)C ZINC000223213013 351985759 /nfs/dbraw/zinc/98/57/59/351985759.db2.gz LZVYPQZXRMBNAP-NEPJUHHUSA-N 1 0 290.429 0.591 50 0 CCAARO Cc1ccc(C(=O)N[C@@H]2CC[NH2+]C[C@H]2O)cc1O ZINC000223209632 351985839 /nfs/dbraw/zinc/98/58/39/351985839.db2.gz KWCGFQWQEVGTFO-ZYHUDNBSSA-N 1 0 250.298 0.153 50 0 CCAARO Nc1nc(NCCN2CCOCC2)cc(C2CC(O)C2)[nH+]1 ZINC000223944849 351992668 /nfs/dbraw/zinc/99/26/68/351992668.db2.gz PJSWGANLKZITND-UHFFFAOYSA-N 1 0 293.371 0.041 50 0 CCAARO O=C(CN1CCSC1=O)N[C@H]1CC[N@@H+]2CCCC[C@H]12 ZINC000225173292 352000015 /nfs/dbraw/zinc/00/00/15/352000015.db2.gz SMCHGFZGKWDNBT-WDEREUQCSA-N 1 0 283.397 0.898 50 0 CCAARO C[C@@H](CNC(=O)[C@@H]1CCC(=O)N1C)C[NH+]1CCCC1 ZINC000225392546 352003254 /nfs/dbraw/zinc/00/32/54/352003254.db2.gz HABWSRIJJNSEDF-RYUDHWBXSA-N 1 0 267.373 0.455 50 0 CCAARO COC(=O)[C@](C)(O)C[N@@H+]1CCC[C@H](C(=O)NCC2CC2)C1 ZINC000225410477 352003527 /nfs/dbraw/zinc/00/35/27/352003527.db2.gz RGLVOMJWKATBCK-SWLSCSKDSA-N 1 0 298.383 0.149 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)c1cn2c(n1)CCCC2 ZINC000225426669 352004711 /nfs/dbraw/zinc/00/47/11/352004711.db2.gz KUXKFSZROGFNSE-NSHDSACASA-N 1 0 298.412 0.592 50 0 CCAARO Cc1cc(C(=O)N2CCN(C[C@H](C)O)C[C@H]2C)[nH]n1 ZINC000225425751 352004772 /nfs/dbraw/zinc/00/47/72/352004772.db2.gz DERMASBAGICDFL-MNOVXSKESA-N 1 0 266.345 0.245 50 0 CCAARO CCc1noc2ncc(S(=O)(=O)NC(C)(C)C[NH3+])cc12 ZINC000225425587 352004862 /nfs/dbraw/zinc/00/48/62/352004862.db2.gz CBWRSDKNXFTEFC-UHFFFAOYSA-N 1 0 298.368 0.801 50 0 CCAARO CO[C@@H](C[NH3+])C(=O)NCCc1c[nH]c2ccccc12 ZINC000227375882 352049441 /nfs/dbraw/zinc/04/94/41/352049441.db2.gz GVSZFAKYGGCDJP-ZDUSSCGKSA-N 1 0 261.325 0.800 50 0 CCAARO C[NH2+]C[C@@H]1CCCN1S(=O)(=O)N1CCC[C@@H](C)C1 ZINC000227726813 352058488 /nfs/dbraw/zinc/05/84/88/352058488.db2.gz SGWWLJFBNMMEFZ-NEPJUHHUSA-N 1 0 275.418 0.647 50 0 CCAARO [NH3+]Cc1cc(C(=O)N[C@H]2c3ccccc3C[C@H]2O)ccn1 ZINC000231793440 352134461 /nfs/dbraw/zinc/13/44/61/352134461.db2.gz SOGABXJPYHTATD-CABCVRRESA-N 1 0 283.331 0.928 50 0 CCAARO C[C@@H]1COC[C@@H](C)N1C(=O)C[NH2+]C[C@@H]1CCCO1 ZINC000237462042 352266049 /nfs/dbraw/zinc/26/60/49/352266049.db2.gz PZPYXGJCOLKBLC-UTUOFQBUSA-N 1 0 256.346 0.391 50 0 CCAARO C[C@H]1CN(C(=O)c2ccc(-n3cncn3)c(F)c2)CC[NH2+]1 ZINC000237567319 352271856 /nfs/dbraw/zinc/27/18/56/352271856.db2.gz DNNTZMLYAWCOJH-JTQLQIEISA-N 1 0 289.314 0.840 50 0 CCAARO C[C@H]1CN(C(=O)c2cccc(-n3cncn3)c2)CC[NH2+]1 ZINC000237578962 352272678 /nfs/dbraw/zinc/27/26/78/352272678.db2.gz RGLIZEYYYBKMSL-NSHDSACASA-N 1 0 271.324 0.701 50 0 CCAARO COCCOc1cccc(CNC(=O)[C@H]2C[C@H](O)C[NH2+]2)c1 ZINC000237185565 352250755 /nfs/dbraw/zinc/25/07/55/352250755.db2.gz NCETYZLCWMGOSS-GXTWGEPZSA-N 1 0 294.351 0.051 50 0 CCAARO Cc1cc(F)ccc1CC(=O)NC[C@]1(O)CCC[NH2+]C1 ZINC000244882627 352315108 /nfs/dbraw/zinc/31/51/08/352315108.db2.gz XVIFFOLPXWAVRV-HNNXBMFYSA-N 1 0 280.343 0.907 50 0 CCAARO O=c1[nH]ccn1CC[NH+]1CCC(c2cc[nH]n2)CC1 ZINC000244893061 352315575 /nfs/dbraw/zinc/31/55/75/352315575.db2.gz YUSOLOMEPNKVBY-UHFFFAOYSA-N 1 0 261.329 0.779 50 0 CCAARO COCCCNC(=O)CN1C[C@@H]2C[N@@H+]3CCCC[C@H]3[C@H]2C1 ZINC000245289677 352317078 /nfs/dbraw/zinc/31/70/78/352317078.db2.gz DLCBXIADOXVDDX-ILXRZTDVSA-N 1 0 295.427 0.555 50 0 CCAARO Cn1cc(CCCNC(=O)[C@H]2CC[C@@H]([NH3+])C2)cn1 ZINC000237774688 352283108 /nfs/dbraw/zinc/28/31/08/352283108.db2.gz VTTIXQVVOXTMRD-NWDGAFQWSA-N 1 0 250.346 0.596 50 0 CCAARO [NH3+]C1(C(=O)N2CCC[C@@H](Cn3cncn3)C2)CCCC1 ZINC000237885765 352286696 /nfs/dbraw/zinc/28/66/96/352286696.db2.gz SZHPXEPMTNRTII-GFCCVEGCSA-N 1 0 277.372 0.788 50 0 CCAARO NC(=O)C[C@H]1CCCCN1C(=O)CC1([NH3+])CCC1 ZINC000237892572 352288207 /nfs/dbraw/zinc/28/82/07/352288207.db2.gz QUDPFAFHWNFIBM-SNVBAGLBSA-N 1 0 253.346 0.514 50 0 CCAARO CC[N@@H+]1CC[C@H]2[C@H](C1)OCCN2C(=O)Cc1cnn(C)c1 ZINC000241776852 352306219 /nfs/dbraw/zinc/30/62/19/352306219.db2.gz RTEDGJLAQBZRMY-KBPBESRZSA-N 1 0 292.383 0.284 50 0 CCAARO Cn1cc([C@H](NC(=O)C[NH+]2CCCC2)[C@H]2C[C@@H](O)C2)cn1 ZINC000244690954 352310560 /nfs/dbraw/zinc/31/05/60/352310560.db2.gz JABCGJGBAQVCBA-OSAQELSMSA-N 1 0 292.383 0.444 50 0 CCAARO Cc1cc(CN(C)C(=O)CN2CC[C@H]([NH+](C)C)C2)ccn1 ZINC000244647058 352310925 /nfs/dbraw/zinc/31/09/25/352310925.db2.gz GUJZYGWOEVYARR-HNNXBMFYSA-N 1 0 290.411 0.984 50 0 CCAARO Cc1noc(C)c1CN(C)C(=O)C[C@H]1CN(C)CC[N@@H+]1C ZINC000244647032 352310986 /nfs/dbraw/zinc/31/09/86/352310986.db2.gz GTVSGXVYKPXFNS-ZDUSSCGKSA-N 1 0 294.399 0.886 50 0 CCAARO C[C@H](O)C[N@@H+]1CCN(Cc2nccn2C)C[C@H]1C ZINC000247380215 352412476 /nfs/dbraw/zinc/41/24/76/352412476.db2.gz VVBZQYIWPDMDHL-NEPJUHHUSA-N 1 0 252.362 0.307 50 0 CCAARO C[C@@H]1C[N@@H+]2CCC[C@H]2CN1C(=O)[C@@H]1COCCO1 ZINC000247553546 352420272 /nfs/dbraw/zinc/42/02/72/352420272.db2.gz ZMGQNNGUOHMEAA-WOPDTQHZSA-N 1 0 254.330 0.097 50 0 CCAARO C[C@@H]([NH2+][C@@H](C)C(=O)NC[C@H]1CCCO1)[C@@H]1CCCO1 ZINC000248631812 352449848 /nfs/dbraw/zinc/44/98/48/352449848.db2.gz WREPBUMOGXSXML-XQHKEYJVSA-N 1 0 270.373 0.827 50 0 CCAARO C[N@@H+]1CCc2nc(N3CCOCC3)[nH]c(=O)c2CC1 ZINC000257184235 352549992 /nfs/dbraw/zinc/54/99/92/352549992.db2.gz UAEKEBSKKWHFEO-UHFFFAOYSA-N 1 0 264.329 0.049 50 0 CCAARO CCCn1ccnc1CNC(=O)C[C@@H]1CN(C)CC[N@@H+]1C ZINC000252482037 352515813 /nfs/dbraw/zinc/51/58/13/352515813.db2.gz CXARAZXIBCXYBQ-CYBMUJFWSA-N 1 0 293.415 0.545 50 0 CCAARO CC[C@H]1CN(S(C)(=O)=O)CC[C@H]1[NH2+]Cc1ncc[nH]1 ZINC000252477679 352515830 /nfs/dbraw/zinc/51/58/30/352515830.db2.gz TTXSBAYGRVUACE-WDEREUQCSA-N 1 0 286.401 0.559 50 0 CCAARO CN(C)C(=O)CN1CCC[N@@H+]([C@@H]2CCCC[C@H]2O)CC1 ZINC000252513333 352518478 /nfs/dbraw/zinc/51/84/78/352518478.db2.gz YLPBSVYDGHYPQG-ZIAGYGMSSA-N 1 0 283.416 0.386 50 0 CCAARO C[NH2+][C@@H]1CCCN(S(=O)(=O)[C@H](C)CCOC)C1 ZINC000252523111 352519287 /nfs/dbraw/zinc/51/92/87/352519287.db2.gz BXAGTIKAQLZNEZ-GHMZBOCLSA-N 1 0 264.391 0.425 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)c2cccc(-n3cccn3)n2)C1 ZINC000158151840 188360379 /nfs/dbraw/zinc/36/03/79/188360379.db2.gz QIHYWVWQMDVPAW-NSHDSACASA-N 1 0 271.324 0.831 50 0 CCAARO CC(C)n1ccc(C(=O)N2CC[C@@H]([N@H+](C)CCO)[C@H]2C)n1 ZINC000293665928 353828826 /nfs/dbraw/zinc/82/88/26/353828826.db2.gz LUQVUDIZIVEUDM-TZMCWYRMSA-N 1 0 294.399 0.991 50 0 CCAARO O=C(NC[C@H](O)c1ccccc1F)[C@]1(F)CC[NH2+]C1 ZINC000299739257 354042244 /nfs/dbraw/zinc/04/22/44/354042244.db2.gz MLWQHTQGDQLVQJ-AAEUAGOBSA-N 1 0 270.279 0.677 50 0 CCAARO O=C(c1ccccc1N1CCOCC1)N1CCC[NH2+]CC1 ZINC000299753384 354046706 /nfs/dbraw/zinc/04/67/06/354046706.db2.gz YBMXCADATBGIRE-UHFFFAOYSA-N 1 0 289.379 0.959 50 0 CCAARO COC(=O)c1c(OC(C)C)cc(=O)n2c1CC[NH2+]CC2 ZINC000299758178 354047074 /nfs/dbraw/zinc/04/70/74/354047074.db2.gz OQXMDJVXHFOEJG-UHFFFAOYSA-N 1 0 280.324 0.568 50 0 CCAARO CC(=O)Nc1cc(C[NH3+])cc(C(=O)N2CCN(C)CC2)c1 ZINC000299796163 354053803 /nfs/dbraw/zinc/05/38/03/354053803.db2.gz NRSOMDAAYGLEFQ-UHFFFAOYSA-N 1 0 290.367 0.491 50 0 CCAARO COCCn1nnc2c1CC[N@H+](C[C@H]1CCCOC1)C2 ZINC000328769439 202049545 /nfs/dbraw/zinc/04/95/45/202049545.db2.gz INANYMIHWBQMQD-GFCCVEGCSA-N 1 0 280.372 0.709 50 0 CCAARO Cc1c[nH+]c(C)n1CCNC(=O)c1cc(C)n(C)n1 ZINC000409420732 358111752 /nfs/dbraw/zinc/11/17/52/358111752.db2.gz GHHDGUMDFOIOAX-UHFFFAOYSA-N 1 0 261.329 0.972 50 0 CCAARO CC[N@H+](CCc1c(C)n[nH]c1C)[C@H]1COC[C@@H]1O ZINC000426589689 358218253 /nfs/dbraw/zinc/21/82/53/358218253.db2.gz AKYRXGDPSYCHBL-STQMWFEESA-N 1 0 253.346 0.651 50 0 CCAARO O=C(C1Cc2ccccc2C1)N1C[C@@H]2[NH2+]CCO[C@H]2C1 ZINC000426411165 358217525 /nfs/dbraw/zinc/21/75/25/358217525.db2.gz CDVJYKSDUJCECE-GJZGRUSLSA-N 1 0 272.348 0.601 50 0 CCAARO CN(C)C1=NC2(CC[NH+]([C@@H]3CCSC3)CC2)C(=O)N1 ZINC000584886897 359226698 /nfs/dbraw/zinc/22/66/98/359226698.db2.gz HMIIUJBRGNCHHH-SNVBAGLBSA-N 1 0 282.413 0.374 50 0 CCAARO CC(C)C[C@H](NC(=O)CC1CC[NH2+]CC1)C(N)=O ZINC000584888892 359227811 /nfs/dbraw/zinc/22/78/11/359227811.db2.gz XOCBQVXSQUPYHQ-NSHDSACASA-N 1 0 255.362 0.392 50 0 CCAARO C[N@@H+]1CCOC[C@H](CNC(=O)COCc2ccccc2)C1 ZINC000584889850 359229443 /nfs/dbraw/zinc/22/94/43/359229443.db2.gz ZMJJFNQNKHAOMD-OAHLLOKOSA-N 1 0 292.379 0.898 50 0 CCAARO Cc1nonc1CNC(=O)[C@@H](C)[NH+]1CCCCC1 ZINC000584892432 359233422 /nfs/dbraw/zinc/23/34/22/359233422.db2.gz ZEOJJRBXDWXCTG-SNVBAGLBSA-N 1 0 252.318 0.869 50 0 CCAARO C[N@@H+]1CC[C@@H](C(=O)N2CCN(C3CCCCC3)C(=O)C2)C1 ZINC000584898128 359238374 /nfs/dbraw/zinc/23/83/74/359238374.db2.gz PYVFWCVMCWDYMV-CYBMUJFWSA-N 1 0 293.411 0.942 50 0 CCAARO COc1ccccc1[C@H](O)CNC(=O)[C@@H]1CCC[NH2+]1 ZINC000178029334 189087185 /nfs/dbraw/zinc/08/71/85/189087185.db2.gz VYNHJQBRESJJGZ-NWDGAFQWSA-N 1 0 264.325 0.597 50 0 CCAARO O=C(c1ccc[nH]1)N1CC[NH+](C[C@@H]2CCOC2)CC1 ZINC000178080254 189089602 /nfs/dbraw/zinc/08/96/02/189089602.db2.gz WDXDBQFKOYURDX-LBPRGKRZSA-N 1 0 263.341 0.809 50 0 CCAARO CCCN(C(=O)c1cn(C)nc1C)[C@@H]1CC[NH2+]C1 ZINC000178886338 189152491 /nfs/dbraw/zinc/15/24/91/189152491.db2.gz GODMQZBGGZKIMG-LLVKDONJSA-N 1 0 250.346 0.943 50 0 CCAARO COC(=O)[C@@H]1C[NH2+]C[C@H](NC(=O)OC(C)(C)C)C1 ZINC000022014214 284130778 /nfs/dbraw/zinc/13/07/78/284130778.db2.gz NFLXTMHXWFFYGU-DTWKUNHWSA-N 1 0 258.318 0.662 50 0 CCAARO O=C(NCCOc1ccc(Cl)cc1)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000276644567 193412956 /nfs/dbraw/zinc/41/29/56/193412956.db2.gz MZIKTBUPMNTFMP-ZYHUDNBSSA-N 1 0 284.743 0.558 50 0 CCAARO O=C([C@@H]1C[NH2+]CCO1)N1CCc2[nH]nc(C3CCC3)c2C1 ZINC000072426624 284508185 /nfs/dbraw/zinc/50/81/85/284508185.db2.gz GCUFHGPIOSRTGU-ZDUSSCGKSA-N 1 0 290.367 0.550 50 0 CCAARO Cn1cc(S(=O)(=O)N2CCC3(C2)CC[NH+](C)CC3)cn1 ZINC000641590763 377293266 /nfs/dbraw/zinc/29/32/66/377293266.db2.gz VVEVACNAHXLFBN-UHFFFAOYSA-N 1 0 298.412 0.527 50 0 CCAARO Cn1ccc(NC(=O)N2CC[NH+](CC3CC3)CC2)n1 ZINC000107056891 284632903 /nfs/dbraw/zinc/63/29/03/284632903.db2.gz AJYMYPVLKTWZNK-UHFFFAOYSA-N 1 0 263.345 0.980 50 0 CCAARO COCCOCC[N@@H+]1CC[C@H]2[C@H](C1)OCc1cnnn12 ZINC000299777734 285095786 /nfs/dbraw/zinc/09/57/86/285095786.db2.gz FOEJULGUBBPKGE-STQMWFEESA-N 1 0 282.344 0.087 50 0 CCAARO O=C(NCCN1CC[NH2+]CC1)NC1CCCCC1 ZINC000022858938 388798620 /nfs/dbraw/zinc/79/86/20/388798620.db2.gz ZVVXXLMKEFEGBO-UHFFFAOYSA-N 1 0 254.378 0.524 50 0 CCAARO CCNC(=O)C(=O)NCC1CC[NH+](Cc2ccco2)CC1 ZINC000023127495 388801298 /nfs/dbraw/zinc/80/12/98/388801298.db2.gz MPPZQDPRWKVTAC-UHFFFAOYSA-N 1 0 293.367 0.744 50 0 CCAARO C[C@@H]1C[C@@H](C)C[NH+](Cc2cc(=O)n(C)c(=O)n2C)C1 ZINC000009881879 388766110 /nfs/dbraw/zinc/76/61/10/388766110.db2.gz SGARLIAPKXGNBI-GHMZBOCLSA-N 1 0 265.357 0.562 50 0 CCAARO CN1CCN(C(=O)c2csc3c2CC[NH2+]C3)CC1 ZINC000010231856 388766945 /nfs/dbraw/zinc/76/69/45/388766945.db2.gz UYCHXYXECHLDOF-UHFFFAOYSA-N 1 0 265.382 0.781 50 0 CCAARO CNC(=O)NC(=O)CC[N@@H+]1CCc2ccccc2C1 ZINC000029922394 388828413 /nfs/dbraw/zinc/82/84/13/388828413.db2.gz DLFULEGQTDCVDJ-UHFFFAOYSA-N 1 0 261.325 0.890 50 0 CCAARO [NH3+]CCCC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000030769057 388829812 /nfs/dbraw/zinc/82/98/12/388829812.db2.gz YEFJYOXLNDWNSM-NWDGAFQWSA-N 1 0 275.352 0.533 50 0 CCAARO CCC(=O)N1CCCN(C(=O)[C@@H]([NH3+])C(C)(C)C)CC1 ZINC000040469155 388853133 /nfs/dbraw/zinc/85/31/33/388853133.db2.gz DFMWQAILGICBBK-GFCCVEGCSA-N 1 0 269.389 0.831 50 0 CCAARO O=C(NCCCOC1CCCCC1)[C@H]1C[C@H](O)C[NH2+]1 ZINC000040829817 388856355 /nfs/dbraw/zinc/85/63/55/388856355.db2.gz UCFQWGXLZQPLSJ-WCQYABFASA-N 1 0 270.373 0.565 50 0 CCAARO COC(=O)[C@H](C[NH2+]Cc1ccc(OC)cc1)[C@@H](C)O ZINC000039022872 388850901 /nfs/dbraw/zinc/85/09/01/388850901.db2.gz BHTXFDCKVRIWTI-ZWNOBZJWSA-N 1 0 267.325 0.955 50 0 CCAARO C[C@@H](C[NH+]1CCCCC1)NC(=O)Cn1ccccc1=O ZINC000048309161 388888601 /nfs/dbraw/zinc/88/86/01/388888601.db2.gz KAUPMSRJOISJPG-ZDUSSCGKSA-N 1 0 277.368 0.839 50 0 CCAARO C[C@@H](C[N@@H+]1CCc2ccccc2C1)NC(=O)c1cn[nH]n1 ZINC000072122450 388959671 /nfs/dbraw/zinc/95/96/71/388959671.db2.gz QQSVDWBFPQXCSM-NSHDSACASA-N 1 0 285.351 0.981 50 0 CCAARO Cc1ncc2c(c1CNC(=O)c1ccc(=O)[nH]c1)CC[NH2+]C2 ZINC000072419623 388962729 /nfs/dbraw/zinc/96/27/29/388962729.db2.gz ZUZGRLOPCVFAGD-UHFFFAOYSA-N 1 0 298.346 0.654 50 0 CCAARO [NH3+][C@@H]1CC[C@H](C(=O)NCCNC(=O)c2ccncc2)C1 ZINC000072431484 388963812 /nfs/dbraw/zinc/96/38/12/388963812.db2.gz HERZRNJXFUAEJM-NWDGAFQWSA-N 1 0 276.340 0.055 50 0 CCAARO Cc1cnn(C[C@@H](C)[NH2+][C@H](C)C(=O)N2CCOCC2)c1 ZINC000069560796 388950296 /nfs/dbraw/zinc/95/02/96/388950296.db2.gz DCVYTXFZWYCKOV-CHWSQXEVSA-N 1 0 280.372 0.417 50 0 CCAARO CN(Cc1nc([C@@H]2CCOC2)no1)C1CC[NH2+]CC1 ZINC000096153554 389046259 /nfs/dbraw/zinc/04/62/59/389046259.db2.gz SEHYHNFQHMJZAP-SNVBAGLBSA-N 1 0 266.345 0.757 50 0 CCAARO CC[NH+]1CCN(C[C@H](C)CNS(=O)(=O)CC)CC1 ZINC000096428386 389061066 /nfs/dbraw/zinc/06/10/66/389061066.db2.gz CJBZZVALMVPJNG-GFCCVEGCSA-N 1 0 277.434 0.199 50 0 CCAARO C[C@@H](CC[NH+](C)C)NS(=O)(=O)c1cccnc1 ZINC000096428389 389061245 /nfs/dbraw/zinc/06/12/45/389061245.db2.gz CAOOCDOGDAXHNH-JTQLQIEISA-N 1 0 257.359 0.700 50 0 CCAARO c1cc(C2=NOC3(CC[NH2+]CC3)N2)cc2c1OCO2 ZINC000096517309 389063306 /nfs/dbraw/zinc/06/33/06/389063306.db2.gz RRXDBKCDLHZABU-UHFFFAOYSA-N 1 0 261.281 0.776 50 0 CCAARO COC(=O)CCCC(=O)N(C)[C@H]1CCC[N@H+](C)C1 ZINC000097378111 389066985 /nfs/dbraw/zinc/06/69/85/389066985.db2.gz IWDKBRUXEHRGNX-NSHDSACASA-N 1 0 256.346 0.882 50 0 CCAARO Cc1cncc(NC(=O)N2CCO[C@@H](CC[NH3+])C2)c1 ZINC000097653978 389067903 /nfs/dbraw/zinc/06/79/03/389067903.db2.gz UECCUEDDPIJCGC-LBPRGKRZSA-N 1 0 264.329 0.972 50 0 CCAARO CC(=O)N1CCCN(C(=O)[C@H]([NH3+])C2CCCCC2)CC1 ZINC000095427776 389041790 /nfs/dbraw/zinc/04/17/90/389041790.db2.gz ZGRAVFJZGOGPFW-CQSZACIVSA-N 1 0 281.400 0.975 50 0 CCAARO Cc1ccc(OCC[NH3+])c(C(=O)N2CCOC[C@H]2CO)c1 ZINC000299767419 389042281 /nfs/dbraw/zinc/04/22/81/389042281.db2.gz GQBJWFDEEKDNLF-GFCCVEGCSA-N 1 0 294.351 0.166 50 0 CCAARO [NH3+]C[C@H]1CCCN1S(=O)(=O)c1ccc(F)cc1 ZINC000111372798 389107151 /nfs/dbraw/zinc/10/71/51/389107151.db2.gz BJLGVDSGJSGIAU-SNVBAGLBSA-N 1 0 258.318 0.938 50 0 CCAARO O=C(c1c[nH]c(=O)cn1)N1CC([NH+]2CCCCC2)C1 ZINC000222285787 389141344 /nfs/dbraw/zinc/14/13/44/389141344.db2.gz BUFUJXFNAOIXIH-UHFFFAOYSA-N 1 0 262.313 0.493 50 0 CCAARO CCOC(=O)C1CC[NH+]([C@@H]2C[C@@H](C(=O)OC)C[C@H]2O)CC1 ZINC000239782580 389201552 /nfs/dbraw/zinc/20/15/52/389201552.db2.gz CPKFIAQAMFUTGG-JHJVBQTASA-N 1 0 299.367 0.574 50 0 CCAARO CC(C)(C[NH3+])C(=O)N1CCC[C@@H](Cn2cncn2)C1 ZINC000236595067 389169159 /nfs/dbraw/zinc/16/91/59/389169159.db2.gz ILMSRKKFCRNTRL-LLVKDONJSA-N 1 0 265.361 0.502 50 0 CCAARO Cc1nc2ccc(N3CC[C@H]4CC[N@@H+](C)C[C@@H]43)nn2n1 ZINC000253417020 389267937 /nfs/dbraw/zinc/26/79/37/389267937.db2.gz ALHQEHRXOPWDEF-NEPJUHHUSA-N 1 0 272.356 0.963 50 0 CCAARO C[C@@H]([NH3+])C(=O)N1CCC[C@@H]1CN1C[C@@H](C)O[C@H](C)C1 ZINC000261751734 389275393 /nfs/dbraw/zinc/27/53/93/389275393.db2.gz HGMSEJWIYYSGPV-FDYHWXHSSA-N 1 0 269.389 0.434 50 0 CCAARO CC(C)n1ccc(C(=O)N[C@@H](C)C(=O)NCC[NH+](C)C)n1 ZINC000408516514 389373155 /nfs/dbraw/zinc/37/31/55/389373155.db2.gz AVYFJZVFOKJAPE-NSHDSACASA-N 1 0 295.387 0.260 50 0 CCAARO CC(C)[C@H]([NH3+])C(=O)N1CC[C@](O)(C(F)(F)F)C1 ZINC000161819848 389410181 /nfs/dbraw/zinc/41/01/81/389410181.db2.gz MJESIOKBAUCBPP-IONNQARKSA-N 1 0 254.252 0.495 50 0 CCAARO COCc1noc(CSc2nnc(CC[NH3+])n2C)n1 ZINC000426397614 389664730 /nfs/dbraw/zinc/66/47/30/389664730.db2.gz QOAUUSUDIAYDJU-UHFFFAOYSA-N 1 0 284.345 0.138 50 0 CCAARO COc1ccc(C(=O)N2CCC2)c(OCC[NH3+])c1 ZINC000426487735 389668921 /nfs/dbraw/zinc/66/89/21/389668921.db2.gz YLXFAQKVMACEMO-UHFFFAOYSA-N 1 0 250.298 0.879 50 0 CCAARO Cc1cnn(CCCSc2nnc(C[NH3+])n2C)c1 ZINC000426526838 389670987 /nfs/dbraw/zinc/67/09/87/389670987.db2.gz HCUQOANMVAOCIQ-UHFFFAOYSA-N 1 0 266.374 0.961 50 0 CCAARO CC(C)(C(=O)NCCc1noc(CO)n1)[NH+]1CCCC1 ZINC000426623199 389675306 /nfs/dbraw/zinc/67/53/06/389675306.db2.gz JISRTDQRESVYPB-UHFFFAOYSA-N 1 0 282.344 0.095 50 0 CCAARO CC(C)NC(=O)CSc1nnc([C@H]2CCC[NH2+]C2)n1C ZINC000426701575 389677250 /nfs/dbraw/zinc/67/72/50/389677250.db2.gz HYUYSEJDGHAPPN-JTQLQIEISA-N 1 0 297.428 0.899 50 0 CCAARO Cc1onc(N)c1S(=O)(=O)N[C@@H](C[NH3+])C1CCCC1 ZINC000420435744 390003197 /nfs/dbraw/zinc/00/31/97/390003197.db2.gz NAIYYVDIPYXIGZ-VIFPVBQESA-N 1 0 288.373 0.191 50 0 CCAARO O=C(NCCc1ccccn1)[C@H]1C[N@@H+]2CCC[C@@H]2CO1 ZINC000585120732 390357867 /nfs/dbraw/zinc/35/78/67/390357867.db2.gz GFDZHKMXSLUEDM-ZIAGYGMSSA-N 1 0 275.352 0.604 50 0 CCAARO O=C(Cn1cncn1)N1CCC[C@@H](Oc2ccncc2)C1 ZINC000575606249 390843391 /nfs/dbraw/zinc/84/33/91/390843391.db2.gz TVZTWAULRHOQAC-CYBMUJFWSA-N 1 0 287.323 0.743 50 0 CCAARO COc1cccc(C[N@@H+]2CCC[C@H]2CS(N)(=O)=O)c1 ZINC000096483339 533478800 /nfs/dbraw/zinc/47/88/00/533478800.db2.gz NKNCKBSGAAOKHC-LBPRGKRZSA-N 1 0 284.381 0.948 50 0 CCAARO [NH3+]C[C@H]1CC[C@@H](C(=O)NCCC(=O)Nc2ccccc2)O1 ZINC000261784923 131168784 /nfs/dbraw/zinc/16/87/84/131168784.db2.gz NFSPDVYUQGYBTA-OLZOCXBDSA-N 1 0 291.351 0.638 50 0 CCAARO Cc1cc(CC(=O)N2CCC[C@H]([C@@H](C)[NH3+])C2)[nH]n1 ZINC000269243368 132141096 /nfs/dbraw/zinc/14/10/96/132141096.db2.gz DEIFLYUUNKZWNV-MNOVXSKESA-N 1 0 250.346 0.846 50 0 CCAARO CCO[C@@H]1C[C@@](CO)(NC(=O)C[NH+](C)C)C1(C)C ZINC000188896693 286302206 /nfs/dbraw/zinc/30/22/06/286302206.db2.gz PETQQZRNCUOQPW-MFKMUULPSA-N 1 0 258.362 0.230 50 0 CCAARO C[C@@H]1CC[C@H](C(N)=O)CN1C(=O)c1ccc(C[NH3+])cc1 ZINC000037821481 296684070 /nfs/dbraw/zinc/68/40/70/296684070.db2.gz OCSXKIXARUMCRL-MFKMUULPSA-N 1 0 275.352 0.871 50 0 CCAARO [NH3+]C1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000004299054 169955071 /nfs/dbraw/zinc/95/50/71/169955071.db2.gz SVOPPDUVRCEZMQ-UHFFFAOYSA-N 1 0 258.318 0.938 50 0 CCAARO Cc1cc(=O)oc2cc(NC(=O)[C@@H]3C[C@@H](O)C[NH2+]3)ccc12 ZINC000004899582 170037950 /nfs/dbraw/zinc/03/79/50/170037950.db2.gz PCWCKAVECMRKHV-PWSUYJOCSA-N 1 0 288.303 0.763 50 0 CCAARO C[NH+](C)CCCn1c(C(N)=O)c(N)sc1=S ZINC000005577099 170115624 /nfs/dbraw/zinc/11/56/24/170115624.db2.gz NVTUZPFRTQMGIM-UHFFFAOYSA-N 1 0 260.388 0.912 50 0 CCAARO CC(C)C[NH2+]CC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000005907959 170153421 /nfs/dbraw/zinc/15/34/21/170153421.db2.gz GHPZZSSSRYKBSU-UHFFFAOYSA-N 1 0 285.369 0.518 50 0 CCAARO Cc1csc2ncc(C(=O)NCC[NH+](C)C)c(=O)n12 ZINC000006320359 170190975 /nfs/dbraw/zinc/19/09/75/170190975.db2.gz CLQULGPVHRQNII-UHFFFAOYSA-N 1 0 280.353 0.356 50 0 CCAARO COCC[NH2+]Cc1cc(Cl)ccc1OCC(N)=O ZINC000006747288 170239614 /nfs/dbraw/zinc/23/96/14/170239614.db2.gz LKDHQEPVKCPHAN-UHFFFAOYSA-N 1 0 272.732 0.940 50 0 CCAARO C[C@H]1CCCC[C@@H]1NC(=O)C[NH+]1CCC(C(N)=O)CC1 ZINC000007448596 170286217 /nfs/dbraw/zinc/28/62/17/170286217.db2.gz DVLCHVKMGLPNAI-AAEUAGOBSA-N 1 0 281.400 0.879 50 0 CCAARO Cc1cc(OC[C@@H](O)C[NH2+]CCO)ccc1Cl ZINC000009970649 170392478 /nfs/dbraw/zinc/39/24/78/170392478.db2.gz TZBSBFTUYZPAIV-JTQLQIEISA-N 1 0 259.733 0.970 50 0 CCAARO CCO[C@@H]1CCCN(C(=O)C2(C[NH3+])CCOCC2)C1 ZINC000044764010 411633243 /nfs/dbraw/zinc/63/32/43/411633243.db2.gz AVCXLEMGPWDHGM-GFCCVEGCSA-N 1 0 270.373 0.769 50 0 CCAARO [NH3+]C[C@H]1CN(S(=O)(=O)c2ccc(Cl)cc2)CCO1 ZINC000011887501 170452903 /nfs/dbraw/zinc/45/29/03/170452903.db2.gz DULRILILBLOSSG-JTQLQIEISA-N 1 0 290.772 0.688 50 0 CCAARO CC[NH+]1CCN(Cc2ccccc2CNC(N)=O)CC1 ZINC000048252974 411654711 /nfs/dbraw/zinc/65/47/11/411654711.db2.gz GTOZOVUBIXOTLD-UHFFFAOYSA-N 1 0 276.384 0.992 50 0 CCAARO CC[C@@H]1CCCC[N@@H+]1CC(=O)N1CCC(C(N)=O)CC1 ZINC000048418962 411657291 /nfs/dbraw/zinc/65/72/91/411657291.db2.gz HUAPLHCFCXZACY-CYBMUJFWSA-N 1 0 281.400 0.975 50 0 CCAARO CC[N@@H+]1CC[C@@H](CNC(=O)N[C@H](C)Cn2cccn2)C1 ZINC000107575375 411699249 /nfs/dbraw/zinc/69/92/49/411699249.db2.gz VQVYIFYZEBCVFV-OLZOCXBDSA-N 1 0 279.388 0.913 50 0 CCAARO C[C@H](CCNC(=O)c1csc(N)n1)[NH+]1CCN(C)CC1 ZINC000534635222 411829822 /nfs/dbraw/zinc/82/98/22/411829822.db2.gz IJSFGYFCQLXWGP-SNVBAGLBSA-N 1 0 297.428 0.481 50 0 CCAARO CC[N@H+]1[C@H](C)CN(Cc2nc(N)nc(N(C)C)n2)C[C@@H]1C ZINC000583651173 411832164 /nfs/dbraw/zinc/83/21/64/411832164.db2.gz INLSNIOQDUOPGB-PHIMTYICSA-N 1 0 293.419 0.434 50 0 CCAARO COc1cc(CN2CC[NH2+]C[C@@H]2CCO)cc(OC)c1 ZINC000019860702 170898903 /nfs/dbraw/zinc/89/89/03/170898903.db2.gz ZLLRZWIJPOZXHJ-ZDUSSCGKSA-N 1 0 280.368 0.860 50 0 CCAARO [NH3+][C@@H]1CCO[C@@H]([C@@H]2CCCCN2C(=O)N2CCOCC2)C1 ZINC000652383459 412044129 /nfs/dbraw/zinc/04/41/29/412044129.db2.gz VJWUNPAJMHJHNF-HZSPNIEDSA-N 1 0 297.399 0.799 50 0 CCAARO O=C(NCc1ccccc1Cl)[C@H]1C[C@@H](O)C[NH2+]1 ZINC000020434073 171199467 /nfs/dbraw/zinc/19/94/67/171199467.db2.gz CYOMELBLAYXDLS-MWLCHTKSSA-N 1 0 254.717 0.679 50 0 CCAARO [NH3+][C@@H](Cc1ccccc1)C(=O)NCCCn1ccnc1 ZINC000020506381 171228886 /nfs/dbraw/zinc/22/88/86/171228886.db2.gz UIRWBHPMCPTPCF-AWEZNQCLSA-N 1 0 272.352 0.959 50 0 CCAARO C[NH+]1CCN(CCNS(=O)(=O)Cc2ccccc2)CC1 ZINC000020819566 171273851 /nfs/dbraw/zinc/27/38/51/171273851.db2.gz AMJUWWCSLYNNRP-UHFFFAOYSA-N 1 0 297.424 0.353 50 0 CCAARO CC(C)[C@H](O)C[N@@H+]1CCC[C@]2(CCS(=O)(=O)C2)C1 ZINC000660734098 414467315 /nfs/dbraw/zinc/46/73/15/414467315.db2.gz IFRWLENUUZITDU-OLZOCXBDSA-N 1 0 275.414 0.904 50 0 CCAARO [NH3+]CCN1CCN(C(=O)OCc2ccccc2)CC1 ZINC000038478313 174142255 /nfs/dbraw/zinc/14/22/55/174142255.db2.gz QSFXITXPTXIAOB-UHFFFAOYSA-N 1 0 263.341 0.900 50 0 CCAARO Cc1ccc(OCCN2CC[NH+](CCO)CC2)cc1 ZINC000040456305 174267468 /nfs/dbraw/zinc/26/74/68/174267468.db2.gz NTNLCUUDUCOPCT-UHFFFAOYSA-N 1 0 264.369 0.984 50 0 CCAARO COCCCn1c(=O)[nH]nc1SCC[NH+](C)C ZINC000040456974 174267518 /nfs/dbraw/zinc/26/75/18/174267518.db2.gz HATJUQVNXLLRMM-UHFFFAOYSA-N 1 0 260.363 0.262 50 0 CCAARO C[C@H](C(=O)NCC[NH+]1CCC(C)CC1)n1cncn1 ZINC000040534679 174319411 /nfs/dbraw/zinc/31/94/11/174319411.db2.gz HKNHOZQFKPHYSU-GFCCVEGCSA-N 1 0 265.361 0.687 50 0 CCAARO C[C@@H]1C[C@@H](C)C[NH+](CCNc2ccc3nnnn3n2)C1 ZINC000040539353 174322113 /nfs/dbraw/zinc/32/21/13/174322113.db2.gz XRBAXIGJHDZGRK-GHMZBOCLSA-N 1 0 275.360 0.909 50 0 CCAARO [NH3+]C[C@H]1CN(C(=O)c2ccc3c(c2)OCCO3)CCO1 ZINC000041161908 174503533 /nfs/dbraw/zinc/50/35/33/174503533.db2.gz MZIRRFUMJCQBOC-NSHDSACASA-N 1 0 278.308 0.258 50 0 CCAARO O=C(NCc1ccc2c(c1)OCO2)[C@H]1C[NH2+]CCO1 ZINC000043800990 175106978 /nfs/dbraw/zinc/10/69/78/175106978.db2.gz RDTNKWIIZDZRMH-GFCCVEGCSA-N 1 0 264.281 0.020 50 0 CCAARO Cn1cc(CC(=O)NCC[NH+](C)C)c2cccnc21 ZINC000065155980 175701883 /nfs/dbraw/zinc/70/18/83/175701883.db2.gz BFJQSXUSLICLOY-UHFFFAOYSA-N 1 0 260.341 0.794 50 0 CCAARO CNC(=O)[C@@H]1C[C@@H]([NH3+])CN1Cc1cc(C)c(OC)cc1C ZINC000067678573 175783981 /nfs/dbraw/zinc/78/39/81/175783981.db2.gz ONIMFMZTZBDFSP-KGLIPLIRSA-N 1 0 291.395 0.960 50 0 CCAARO [NH3+]CCn1cc(C(=O)N2C[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2)nn1 ZINC000071416129 176160303 /nfs/dbraw/zinc/16/03/03/176160303.db2.gz JFMIIYYZNRBMLR-BKUVIOGVSA-N 1 0 275.356 0.355 50 0 CCAARO COc1cc(C(=O)N2CCO[C@H](CC[NH+](C)C)C2)ccn1 ZINC000071614720 176234266 /nfs/dbraw/zinc/23/42/66/176234266.db2.gz JYXPAIPNRPPWLQ-CYBMUJFWSA-N 1 0 293.367 0.883 50 0 CCAARO COc1cc(C(=O)N2CCO[C@@H](CC[NH+](C)C)C2)ccn1 ZINC000071614722 176234459 /nfs/dbraw/zinc/23/44/59/176234459.db2.gz JYXPAIPNRPPWLQ-ZDUSSCGKSA-N 1 0 293.367 0.883 50 0 CCAARO C[NH+](C)CC[C@H]1CN(c2nc(C(N)=O)cs2)CCO1 ZINC000071771210 176262267 /nfs/dbraw/zinc/26/22/67/176262267.db2.gz UZDQJRGJJMJJIM-VIFPVBQESA-N 1 0 284.385 0.399 50 0 CCAARO CC(C)(C)[C@H](O)C[NH+]1CCN(C(=O)C2CCOCC2)CC1 ZINC000071864111 176280929 /nfs/dbraw/zinc/28/09/29/176280929.db2.gz SMVGYXSKPQJLJC-CQSZACIVSA-N 1 0 298.427 0.964 50 0 CCAARO Cc1cnn(CC[NH2+]CC(=O)N2CCO[C@H](C)C2)c1 ZINC000071872095 176284233 /nfs/dbraw/zinc/28/42/33/176284233.db2.gz PKBYYAALDHTPGB-GFCCVEGCSA-N 1 0 266.345 0.028 50 0 CCAARO Cn1cnc2c1CC[N@H+](CCC(=O)N1CCOCC1)C2 ZINC000071878944 176287205 /nfs/dbraw/zinc/28/72/05/176287205.db2.gz DRNZZCSPWZAYEB-UHFFFAOYSA-N 1 0 278.356 0.027 50 0 CCAARO CN(Cc1cc2n(n1)CCC[NH2+]C2)C[C@H]1COCCO1 ZINC000072154532 176328089 /nfs/dbraw/zinc/32/80/89/176328089.db2.gz BFPHGCUFXHXYME-AWEZNQCLSA-N 1 0 280.372 0.224 50 0 CCAARO [NH3+][C@@H]1CC[C@@H]1NC(=O)c1ccc(Cn2ccnc2)o1 ZINC000072165096 176330992 /nfs/dbraw/zinc/33/09/92/176330992.db2.gz CHEPMIJWLRESBL-MNOVXSKESA-N 1 0 260.297 0.744 50 0 CCAARO CC[N@H+](CCO)CC(=O)NCCc1c(F)cccc1F ZINC000076944307 177134758 /nfs/dbraw/zinc/13/47/58/177134758.db2.gz RUSIKHCJPWWRHX-UHFFFAOYSA-N 1 0 286.322 0.938 50 0 CCAARO O=C(N[C@@H]1CC[NH2+]C[C@H]1O)c1ccc(F)c(Cl)c1 ZINC000077472594 177272409 /nfs/dbraw/zinc/27/24/09/177272409.db2.gz ZJSXHPGALAILAW-GHMZBOCLSA-N 1 0 272.707 0.932 50 0 CCAARO CC(C)[C@H]([NH2+]Cc1ccc(CO)o1)C(=O)N1CCOCC1 ZINC000084053500 544489425 /nfs/dbraw/zinc/48/94/25/544489425.db2.gz CKIUHCVKABXRQI-AWEZNQCLSA-N 1 0 296.367 0.745 50 0 CCAARO C[C@@H]([NH3+])[C@@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 ZINC000095970948 544549492 /nfs/dbraw/zinc/54/94/92/544549492.db2.gz ICSCEQMZWCIYFO-MFKMUULPSA-N 1 0 266.316 0.943 50 0 CCAARO C[C@@H]([NH3+])[C@H]1CN(C(=O)Cc2cccc(F)c2)CCO1 ZINC000095970950 544549721 /nfs/dbraw/zinc/54/97/21/544549721.db2.gz ICSCEQMZWCIYFO-ZWNOBZJWSA-N 1 0 266.316 0.943 50 0 CCAARO CC(C)C[N@@H+]1CC[C@H](C(=O)N2CCNC(=O)[C@H]2C)C1 ZINC000089919857 544518285 /nfs/dbraw/zinc/51/82/85/544518285.db2.gz QRRHDYBAQNQLGN-NEPJUHHUSA-N 1 0 267.373 0.311 50 0 CCAARO CNS(=O)(=O)[C@@H]1CCN(Cc2ccc(OC)cc2)C1 ZINC000092068378 544529336 /nfs/dbraw/zinc/52/93/36/544529336.db2.gz ABKUPIKTOADMGB-CYBMUJFWSA-N 1 0 284.381 0.819 50 0 CCAARO C[C@@H]1CN(C(=O)Cn2nnc3ccccc32)C[C@H](C)[NH2+]1 ZINC000179158224 261416045 /nfs/dbraw/zinc/41/60/45/261416045.db2.gz WMRDPFVOHXBPPE-PHIMTYICSA-N 1 0 273.340 0.640 50 0 CCAARO CCN(CC)S(=O)(=O)N1CCC[C@H](C)[C@H]1C[NH3+] ZINC000249815378 279139337 /nfs/dbraw/zinc/13/93/37/279139337.db2.gz JAQPQDHYXKRMHT-WDEREUQCSA-N 1 0 263.407 0.632 50 0 CCAARO Cc1nnnn1CCC(=O)N1CCCC[C@H]([NH+](C)C)C1 ZINC000082138470 279243625 /nfs/dbraw/zinc/24/36/25/279243625.db2.gz FJKWAEHVTCZTEQ-LBPRGKRZSA-N 1 0 280.376 0.314 50 0 CCAARO O=C([C@H]1C[C@@H](O)C[NH2+]1)N1CCc2sccc2C1 ZINC000020433847 280148502 /nfs/dbraw/zinc/14/85/02/280148502.db2.gz ZKGHUYBRERDDRE-NXEZZACHSA-N 1 0 252.339 0.356 50 0 CCAARO C[C@@H]1C[NH2+]CCN1C(=O)[C@H]1Cc2cccc(F)c2O1 ZINC000125291167 288319132 /nfs/dbraw/zinc/31/91/32/288319132.db2.gz ANYDEZQHWONQBL-BXKDBHETSA-N 1 0 264.300 0.950 50 0 CCAARO CCc1c(C)[nH+]c(N)nc1N1CCN(C)[C@@H](CO)C1 ZINC000108041344 281368650 /nfs/dbraw/zinc/36/86/50/281368650.db2.gz QPGAWJSNYAASJZ-SNVBAGLBSA-N 1 0 265.361 0.042 50 0 CCAARO C[C@H](C1CC1)[N@H+](C[C@@H](O)CN1CCOCC1)C1CC1 ZINC000106085202 298258945 /nfs/dbraw/zinc/25/89/45/298258945.db2.gz WEOWVDHYEFNROC-DOMZBBRYSA-N 1 0 268.401 0.942 50 0 CCAARO COCc1noc(-c2cncnc2N2CC[C@@H]([NH3+])C2)n1 ZINC000263618529 328156238 /nfs/dbraw/zinc/15/62/38/328156238.db2.gz UFKJMORSLUFIIS-MRVPVSSYSA-N 1 0 276.300 0.210 50 0 CCAARO Fc1ccc(OCCN2C[C@@H]3[NH2+]CCO[C@H]3C2)cc1 ZINC000534578274 328311093 /nfs/dbraw/zinc/31/10/93/328311093.db2.gz BBARKBBOLVTBRG-KBPBESRZSA-N 1 0 266.316 0.877 50 0 CCAARO CCc1c(C)nc(C)nc1N1CCO[C@@H](C[NH3+])C1 ZINC000534581266 328311720 /nfs/dbraw/zinc/31/17/20/328311720.db2.gz QEKLKZYNSUDINU-NSHDSACASA-N 1 0 250.346 0.820 50 0 CCAARO CCc1c(C)nc(C)nc1N1CCO[C@H](C[NH3+])C1 ZINC000534581262 328311953 /nfs/dbraw/zinc/31/19/53/328311953.db2.gz QEKLKZYNSUDINU-LLVKDONJSA-N 1 0 250.346 0.820 50 0 CCAARO CCn1nc(C)cc1S(=O)(=O)N1CCC[C@@H]([NH3+])C1 ZINC000534582616 328312601 /nfs/dbraw/zinc/31/26/01/328312601.db2.gz SAGREDDQRZXHBJ-SNVBAGLBSA-N 1 0 272.374 0.323 50 0 CCAARO CN(C)c1ccc(C(=O)N2[C@@H]3CC[C@H]2[C@H]2C[NH2+]C[C@H]23)cn1 ZINC000534584975 328314998 /nfs/dbraw/zinc/31/49/98/328314998.db2.gz HYQFHVUIBJQGDK-KPWCQOOUSA-N 1 0 286.379 0.970 50 0 CCAARO C[NH+](C)C[C@H](O)CNC(=O)c1cncc(Cl)c1 ZINC000534586836 328315801 /nfs/dbraw/zinc/31/58/01/328315801.db2.gz LASXPVSGWCRAPO-SNVBAGLBSA-N 1 0 257.721 0.387 50 0 CCAARO [NH3+]CC[C@H]1CN(C(=O)Cc2ccsc2)CCO1 ZINC000534586984 328315824 /nfs/dbraw/zinc/31/58/24/328315824.db2.gz SXAKCLYEOUSLTH-NSHDSACASA-N 1 0 254.355 0.867 50 0 CCAARO Cc1ccc(CC(=O)NC[C@@H]2CC[NH2+]C[C@H]2O)cc1F ZINC000534592065 328318449 /nfs/dbraw/zinc/31/84/49/328318449.db2.gz IDOZCBNYONBXBG-GXTWGEPZSA-N 1 0 280.343 0.763 50 0 CCAARO Cc1ccc(OCCS(=O)(=O)N2CC[C@@H](C[NH3+])C2)cc1 ZINC000534589526 328317505 /nfs/dbraw/zinc/31/75/05/328317505.db2.gz VLWALPABGUQDPG-ZDUSSCGKSA-N 1 0 298.408 0.984 50 0 CCAARO O=C(NCCc1nc(Cc2ccccc2)no1)[C@H]1C=CC[NH2+]1 ZINC000534590745 328318128 /nfs/dbraw/zinc/31/81/28/328318128.db2.gz RBUGJPAGCMKTJX-CYBMUJFWSA-N 1 0 298.346 0.847 50 0 CCAARO COc1ccc(F)c(F)c1C(=O)N[C@H]1C[NH2+]C[C@@H]1OC ZINC000534632366 328332023 /nfs/dbraw/zinc/33/20/23/328332023.db2.gz IFVPHLZVYAMSEI-WPRPVWTQSA-N 1 0 286.278 0.690 50 0 CCAARO O=C([C@H]1CC[C@@H](O)CC1)N1C[C@@H]2CC[C@H]1C[NH2+]C2 ZINC000534640781 328335925 /nfs/dbraw/zinc/33/59/25/328335925.db2.gz PBAGHXHZXYCEAJ-NDBYEHHHSA-N 1 0 252.358 0.748 50 0 CCAARO Cc1cc(=O)c(C(=O)N2CC[C@H]([NH3+])C[C@H]2C)cn1C ZINC000534656739 328340455 /nfs/dbraw/zinc/34/04/55/328340455.db2.gz PFTMKCWAKTWJCG-MNOVXSKESA-N 1 0 263.341 0.646 50 0 CCAARO C[NH+](C)C1(CNC(=O)CCCn2cnnn2)CCCC1 ZINC000534656884 328340830 /nfs/dbraw/zinc/34/08/30/328340830.db2.gz BCUNNLHRDQEFOY-UHFFFAOYSA-N 1 0 280.376 0.444 50 0 CCAARO COc1ccc(NC(=O)N[C@@H]2C[NH2+]C[C@H]2O)cc1 ZINC000534665535 328345031 /nfs/dbraw/zinc/34/50/31/328345031.db2.gz LLLZGVSDACOJRG-GHMZBOCLSA-N 1 0 251.286 0.149 50 0 CCAARO O=C(NCCN1CCCOC1=O)[C@H]1CC12CC[NH2+]CC2 ZINC000534667641 328345972 /nfs/dbraw/zinc/34/59/72/328345972.db2.gz AQQCXYRKMTYEBG-LLVKDONJSA-N 1 0 281.356 0.335 50 0 CCAARO COCC[NH+]1CCC(C(=O)NCc2cc[nH]n2)CC1 ZINC000534668541 328346519 /nfs/dbraw/zinc/34/65/19/328346519.db2.gz DQIGOCYDRJETIC-UHFFFAOYSA-N 1 0 266.345 0.384 50 0 CCAARO O=C(CCCn1cncn1)N[C@H]1COC[C@@H]1[NH+]1CCCC1 ZINC000534662729 328350664 /nfs/dbraw/zinc/35/06/64/328350664.db2.gz JKEYTYKKXCYNSP-STQMWFEESA-N 1 0 293.371 0.038 50 0 CCAARO O=C(COC[C@@H]1CCCCO1)NC1CC[NH2+]CC1 ZINC000534663422 328351111 /nfs/dbraw/zinc/35/11/11/328351111.db2.gz FQDHRYOAMAEEPS-LBPRGKRZSA-N 1 0 256.346 0.440 50 0 CCAARO CCC[C@@H](C)C(=O)NCCNC1=[NH+]CCCCN1 ZINC000521396955 326829677 /nfs/dbraw/zinc/82/96/77/326829677.db2.gz SCXQFIRQUTWAAA-LLVKDONJSA-N 1 0 254.378 0.868 50 0 CCAARO O=C1CCCN1c1ccc(CNC[C@@]2(O)CC[NH2+]C2)cc1 ZINC000072438488 327110590 /nfs/dbraw/zinc/11/05/90/327110590.db2.gz DRTZOXJEGFDVEX-MRXNPFEDSA-N 1 0 289.379 0.627 50 0 CCAARO O=C1CCCN1c1ccc(CNC[C@]2(O)CC[NH2+]C2)cc1 ZINC000072438486 327110628 /nfs/dbraw/zinc/11/06/28/327110628.db2.gz DRTZOXJEGFDVEX-INIZCTEOSA-N 1 0 289.379 0.627 50 0 CCAARO C[C@@H](C(=O)NCCNC(=O)N(C)C)[NH+]1[C@H](C)CC[C@H]1C ZINC000097236239 329527081 /nfs/dbraw/zinc/52/70/81/329527081.db2.gz BNNLSLGYAYYWCQ-UTUOFQBUSA-N 1 0 284.404 0.635 50 0 CCAARO C[C@@H]1CN(C(=O)c2cccc3c2OCC(=O)N3)C[C@@H](C)[NH2+]1 ZINC000153697841 330647034 /nfs/dbraw/zinc/64/70/34/330647034.db2.gz AZPBHSJBDZFFPQ-NXEZZACHSA-N 1 0 289.335 0.840 50 0 CCAARO CC(=O)N[C@H]1CCCN(C(=O)[C@@]2(C)CC[NH2+]C2)C1 ZINC000062895702 519700636 /nfs/dbraw/zinc/70/06/36/519700636.db2.gz USJLXTIMYHEDAE-AAEUAGOBSA-N 1 0 253.346 0.113 50 0 CCAARO CN(C[C@H]1CCC[N@@H+]1C)C(=O)c1cnc(N)s1 ZINC000584885646 545102486 /nfs/dbraw/zinc/10/24/86/545102486.db2.gz RTPBPWFUJZLVMA-MRVPVSSYSA-N 1 0 254.359 0.892 50 0 CCAARO OCCC1(C[NH2+]C2CCN([C@@H]3CCOC3)CC2)CC1 ZINC000585091207 545102538 /nfs/dbraw/zinc/10/25/38/545102538.db2.gz JOMIHZGNCGTSOO-CQSZACIVSA-N 1 0 268.401 0.992 50 0 CCAARO NC(=O)CN1CCC([NH2+][C@H]2CCCSC2)CC1 ZINC000061587983 526884110 /nfs/dbraw/zinc/88/41/10/526884110.db2.gz CMLVKPIXQTWFFW-NSHDSACASA-N 1 0 257.403 0.421 50 0 CCAARO [NH3+][C@H]1CCCN(C(=O)c2ccc(-n3cncn3)cc2)C1 ZINC000157935238 527400104 /nfs/dbraw/zinc/40/01/04/527400104.db2.gz ACEWPFZFJLMMFR-LBPRGKRZSA-N 1 0 271.324 0.831 50 0 CCAARO CNC(=O)CCC(C)(C)NC(=O)[C@@H](C)[NH+]1CCCC1 ZINC000670454385 545236178 /nfs/dbraw/zinc/23/61/78/545236178.db2.gz FDSXXICNXGAMNK-LLVKDONJSA-N 1 0 269.389 0.892 50 0 CCAARO CN1C(=O)N(C)C2(CC[NH+](C[C@H]3CCOC3)CC2)C1=O ZINC000670463584 545236569 /nfs/dbraw/zinc/23/65/69/545236569.db2.gz MLBVVZWUMFNTQW-LLVKDONJSA-N 1 0 281.356 0.381 50 0 CCAARO CNC(=O)C[C@H]1CC[N@H+](CC(C)(C)CN2CCOCC2)C1 ZINC000670473797 545237645 /nfs/dbraw/zinc/23/76/45/545237645.db2.gz IZCLSXANVBPWAI-CQSZACIVSA-N 1 0 297.443 0.803 50 0 CCAARO COc1cc(NC(=O)[C@@H]2C=CC[NH2+]2)cc(-n2cnnn2)c1 ZINC000952985567 617205264 /nfs/dbraw/zinc/20/52/64/617205264.db2.gz FRUJPYYGYJUQEQ-LBPRGKRZSA-N 1 0 286.295 0.137 50 0 CCAARO CN(C)C(=O)CN1CCC[N@H+](CC2(C)CCOCC2)CC1 ZINC000952986707 615962068 /nfs/dbraw/zinc/96/20/68/615962068.db2.gz FEJSVWGOMZRZBE-UHFFFAOYSA-N 1 0 297.443 0.899 50 0 CCAARO CNC(=O)[C@H]1CCN(C(=O)CCC[NH+]2CCCCC2)C1 ZINC000952982614 616883872 /nfs/dbraw/zinc/88/38/72/616883872.db2.gz PXBAMAITAVAEJY-ZDUSSCGKSA-N 1 0 281.400 0.847 50 0 CCAARO COCC[N@@H+]1CCOC[C@H]2CCN(C(=O)C3CCC3)C[C@H]21 ZINC000257181187 625373611 /nfs/dbraw/zinc/37/36/11/625373611.db2.gz MSHSGDYICLQXOQ-HUUCEWRRSA-N 1 0 296.411 0.982 50 0 CCAARO C[C@H]1C[C@@H](C[NH3+])CN1C(=O)Cn1c2ccccc2[nH]c1=O ZINC000262079702 622695228 /nfs/dbraw/zinc/69/52/28/622695228.db2.gz XMWFTCZMCNOPHC-QWRGUYRKSA-N 1 0 288.351 0.525 50 0 CCAARO O[C@H]1CN(Cc2ccncc2)C[C@@H]1[NH+]1CCSCC1 ZINC000072406927 622781228 /nfs/dbraw/zinc/78/12/28/622781228.db2.gz JAOTUGLMBOJADB-KBPBESRZSA-N 1 0 279.409 0.676 50 0 CCAARO [NH3+]C[C@H]1CCN(Cc2cnc(N3CCOCC3)nc2)C1 ZINC000067673873 623121024 /nfs/dbraw/zinc/12/10/24/623121024.db2.gz WCVUEIKGWNSKDN-GFCCVEGCSA-N 1 0 277.372 0.094 50 0 CCAARO CCc1nccn1CCNC(=O)C[C@H](C)[NH+]1CCOCC1 ZINC000244633388 649637327 /nfs/dbraw/zinc/63/73/27/649637327.db2.gz GCDYQMATZYGMOB-ZDUSSCGKSA-N 1 0 294.399 0.673 50 0 CCAARO Nc1cc(C(=O)N2CC[C@@H]([NH+]3CCCCC3)C2)[nH]n1 ZINC000080639648 815016352 /nfs/dbraw/zinc/01/63/52/815016352.db2.gz NAMSJHARGVJXSK-SNVBAGLBSA-N 1 0 263.345 0.692 50 0 CCAARO CC(C)(CN1C[C@@H]2CC[NH2+][C@@H]2C1)CN1CCOCC1 ZINC000426517822 812838796 /nfs/dbraw/zinc/83/87/96/812838796.db2.gz JOTQVWAGHYYPKP-UONOGXRCSA-N 1 0 267.417 0.639 50 0 CCAARO CNC(=O)CSc1nnc(C2CC[NH2+]CC2)n1C ZINC000426619982 812925267 /nfs/dbraw/zinc/92/52/67/812925267.db2.gz FRUZHLAUBROHJN-UHFFFAOYSA-N 1 0 269.374 0.120 50 0 CCAARO CCCNC(=O)C[N@@H+]1CCC[C@@H](C(=O)N(C)C)C1 ZINC000058401369 816978569 /nfs/dbraw/zinc/97/85/69/816978569.db2.gz ZSYOAPXTSJJRBM-LLVKDONJSA-N 1 0 255.362 0.313 50 0 CCAARO CCCCS(=O)(=O)N1CCC(O)(C[NH+](C)C)CC1 ZINC000710593976 819855809 /nfs/dbraw/zinc/85/58/09/819855809.db2.gz DHDYDSZCGRSGBQ-UHFFFAOYSA-N 1 0 278.418 0.505 50 0 CCAARO C[C@H](C[NH+]1CCCCC1)c1nnc(CC(N)=O)[nH]1 ZINC000822182798 821475337 /nfs/dbraw/zinc/47/53/37/821475337.db2.gz YJACJAXCNGQZQP-SECBINFHSA-N 1 0 251.334 0.422 50 0 CCAARO CC[NH+]1CCN(C(C)(C)CNC(=O)C[C@@H]2CCOC2)CC1 ZINC000823112781 821507554 /nfs/dbraw/zinc/50/75/54/821507554.db2.gz FIQWTLWYWCBHEL-AWEZNQCLSA-N 1 0 297.443 0.945 50 0 CCAARO C[NH+](C)C1(CNC(=O)c2ncc[nH]c2=O)CCCCC1 ZINC000823653533 821525470 /nfs/dbraw/zinc/52/54/70/821525470.db2.gz NIJWMAGLBULHHX-UHFFFAOYSA-N 1 0 278.356 0.764 50 0 CCAARO CN1CCCNC(=O)C12CC[NH+](C[C@H]1CCOC1)CC2 ZINC000823778348 821537275 /nfs/dbraw/zinc/53/72/75/821537275.db2.gz ICUAHNZLQQVEGO-CYBMUJFWSA-N 1 0 281.400 0.309 50 0 CCAARO COCC[N@@H+]1CC[C@H](CNC(=O)[C@H]2CC[C@H](O)CC2)C1 ZINC000824412390 821630875 /nfs/dbraw/zinc/63/08/75/821630875.db2.gz LVOGMPICYJNIIG-MGPQQGTHSA-N 1 0 284.400 0.622 50 0 CCAARO COCCN(C)CC(=O)NC[C@]1(C)CC[N@H+](C)C1 ZINC000824405755 821631096 /nfs/dbraw/zinc/63/10/96/821631096.db2.gz UTKSACOVZGCEMP-ZDUSSCGKSA-N 1 0 257.378 0.023 50 0 CCAARO NC(=O)CN1CCC[C@@H](c2ncnn2CC(F)(F)F)C1 ZINC000826838800 821674180 /nfs/dbraw/zinc/67/41/80/821674180.db2.gz SJPKUCDFPWVRCF-MRVPVSSYSA-N 1 0 291.277 0.505 50 0 CCAARO CC(C)n1cnnc1CN1CCO[C@@H](CC[NH3+])C1 ZINC000827346309 821679915 /nfs/dbraw/zinc/67/99/15/821679915.db2.gz IOGVFYKMHRVBPK-NSHDSACASA-N 1 0 253.350 0.409 50 0 CCAARO O=C(N1CCCNC(=O)C1)C1([NH+]2CCCC2)CCCC1 ZINC000828308676 821758247 /nfs/dbraw/zinc/75/82/47/821758247.db2.gz JXIDUGIGZRDZIS-UHFFFAOYSA-N 1 0 279.384 0.744 50 0 CCAARO CC1=NO[C@@](C)(C(=O)NCCC[NH+]2CCC(O)CC2)C1 ZINC000828631060 821793345 /nfs/dbraw/zinc/79/33/45/821793345.db2.gz OAMSLYLJWOAFDP-CQSZACIVSA-N 1 0 283.372 0.504 50 0 CCAARO C[N@@H+]1CCC[C@@H](CCNc2cc(NCCO)nc(N)n2)C1 ZINC000828767782 821825446 /nfs/dbraw/zinc/82/54/46/821825446.db2.gz MOYXCSFJQUHQGA-NSHDSACASA-N 1 0 294.403 0.607 50 0 CCAARO Cc1cc(C)c(C(=O)N[C@@H]2C[NH+]3CCC2CC3)c(=O)[nH]1 ZINC000065386420 822218947 /nfs/dbraw/zinc/21/89/47/822218947.db2.gz UWCRYRBHEUWGCN-GFCCVEGCSA-N 1 0 275.352 0.816 50 0 CCAARO Cc1cc(C)c(C(=O)N[C@H]2C[NH+]3CCC2CC3)c(=O)[nH]1 ZINC000065386421 822219339 /nfs/dbraw/zinc/21/93/39/822219339.db2.gz UWCRYRBHEUWGCN-LBPRGKRZSA-N 1 0 275.352 0.816 50 0 CCAARO O=C(NCCc1ccccn1)C1C[NH+]([C@@H]2CCOC2)C1 ZINC000585121336 839609507 /nfs/dbraw/zinc/60/95/07/839609507.db2.gz MNMWJBRXZKVQQR-CQSZACIVSA-N 1 0 275.352 0.461 50 0 CCAARO C[NH+]1C[C@]2(C)CN(C(=O)[C@@]3(C)CCC(=O)NC3)C[C@@]2(C)C1 ZINC000585129145 839616841 /nfs/dbraw/zinc/61/68/41/839616841.db2.gz ZDMVHHABUOAHFH-ARFHVFGLSA-N 1 0 293.411 0.703 50 0 CCAARO [NH3+][C@@H]1[C@@H]2CC[C@H]1CN(CC[C@H]1CCS(=O)(=O)C1)C2 ZINC000885939048 848415734 /nfs/dbraw/zinc/41/57/34/848415734.db2.gz OUTHWYXWXKTEEG-RVMXOQNASA-N 1 0 272.414 0.480 50 0 CCAARO