smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNC(=O)[C@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2ccncc2)C1 ZINC000096057651 185078146 /nfs/dbraw/zinc/07/81/46/185078146.db2.gz ADURHTIYGANYCL-BFHYXJOUSA-N 0 1 275.352 0.807 40 0 CCABMN CNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccncc2)C1 ZINC000096057651 185078147 /nfs/dbraw/zinc/07/81/47/185078147.db2.gz ADURHTIYGANYCL-BFHYXJOUSA-N 0 1 275.352 0.807 40 0 CCABMN CN(C)CC(=O)N1CCc2onc(CN(C)C)c2C1 ZINC000096084812 185092503 /nfs/dbraw/zinc/09/25/03/185092503.db2.gz VWUNNLOVBBEOHJ-UHFFFAOYSA-N 0 1 266.345 0.183 40 0 CCABMN CC1(C)[C@@]2(C)CC[C@]1(C(=O)N1CCNCC1)C[C@@H]2O ZINC000085385608 179046632 /nfs/dbraw/zinc/04/66/32/179046632.db2.gz BHCFREMODYCRNQ-TUKIKUTGSA-N 0 1 266.385 0.996 40 0 CCABMN CC(C)[C@H](NC(=O)[C@H]1CCC[NH2+]1)[P@](=O)([O-])O ZINC000031961047 348129720 /nfs/dbraw/zinc/12/97/20/348129720.db2.gz HUHDULZLKAWOOG-VXNVDRBHSA-N 0 1 250.235 0.014 40 0 CCABMN CNC(=O)[C@@H]1CN(C(C)C)CCN1c1ncccn1 ZINC000072365974 348921346 /nfs/dbraw/zinc/92/13/46/348921346.db2.gz CDNVFRKOZCTRGY-NSHDSACASA-N 0 1 263.345 0.122 40 0 CCABMN Cc1cccc(CN2CC[C@@H]3[C@H]2CC(=O)N3CCO)n1 ZINC000107251706 186164936 /nfs/dbraw/zinc/16/49/36/186164936.db2.gz PYHBVQSPSSSTPT-ZIAGYGMSSA-N 0 1 275.352 0.558 40 0 CCABMN Cc1nc(N)c(I)c(=O)[nH]1 ZINC000217587545 351949107 /nfs/dbraw/zinc/94/91/07/351949107.db2.gz VSDCPGGDBLUNOT-UHFFFAOYSA-N 0 1 251.027 0.265 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1ccc(OC)cc1 ZINC000218089045 351954178 /nfs/dbraw/zinc/95/41/78/351954178.db2.gz VQAXZCGZMYPFEV-SDDRHHMPSA-N 0 1 255.339 0.923 40 0 CCABMN CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CO ZINC000218420309 351958262 /nfs/dbraw/zinc/95/82/62/351958262.db2.gz RMAFVSWNPSFVRM-VWYCJHECSA-N 0 1 275.757 0.540 40 0 CCABMN COc1cc(OC)c(/C=C2/NC(=O)NC2=O)c(OC)c1 ZINC000219739627 351969216 /nfs/dbraw/zinc/96/92/16/351969216.db2.gz CEHRCKAPMFGULZ-RMKNXTFCSA-N 0 1 278.264 0.893 40 0 CCABMN Cc1nnc(SCCNC(=O)c2coc(C)n2)[nH]1 ZINC000225890382 352017295 /nfs/dbraw/zinc/01/72/95/352017295.db2.gz WUYIAFOQMUNXEN-UHFFFAOYSA-N 0 1 267.314 0.932 40 0 CCABMN COCc1nc([C@@H]2CCCCN2CCn2cncn2)n[nH]1 ZINC000329830607 354262694 /nfs/dbraw/zinc/26/26/94/354262694.db2.gz JVAXCFZODWVGAW-NSHDSACASA-N 0 1 291.359 0.770 40 0 CCABMN OCCNc1nc(NCc2ccco2)cc(C2CC2)n1 ZINC000329013128 202152661 /nfs/dbraw/zinc/15/26/61/202152661.db2.gz MPCUYKBNUAETPG-UHFFFAOYSA-N 0 1 274.324 0.807 40 0 CCABMN C[C@@H](CO)Nc1nc(NCc2cccnc2)cc(C2CC2)n1 ZINC000329025630 202157151 /nfs/dbraw/zinc/15/71/51/202157151.db2.gz PGTQUHXPDGWIHT-NSHDSACASA-N 0 1 299.378 0.998 40 0 CCABMN CCc1nc(CN2CCN(C[C@@H](C)OC)CC2)no1 ZINC000182343261 189321374 /nfs/dbraw/zinc/32/13/74/189321374.db2.gz BZJRCWJYDPOULJ-LLVKDONJSA-N 0 1 268.361 0.785 40 0 CCABMN O[C@H]1CCCOC12CCN(Cc1cnc[nH]1)CC2 ZINC000257235379 190017307 /nfs/dbraw/zinc/01/73/07/190017307.db2.gz GXOXKUMDCDGZSW-LBPRGKRZSA-N 0 1 251.330 0.916 40 0 CCABMN CNc1nccnc1[C@@H]1CN(C(=O)c2ccn[nH]2)CCO1 ZINC000257297502 190029779 /nfs/dbraw/zinc/02/97/79/190029779.db2.gz RHNDCBBASQTLPZ-JTQLQIEISA-N 0 1 288.311 0.455 40 0 CCABMN CC1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1 ZINC000000418004 169635414 /nfs/dbraw/zinc/63/54/14/169635414.db2.gz ZYAJTXDDEIVHJC-UHFFFAOYSA-N 0 1 281.385 0.992 40 0 CCABMN CC(=O)N1CCO[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@@H]21 ZINC000096249508 256834302 /nfs/dbraw/zinc/83/43/02/256834302.db2.gz NGTBVCONFQYKHK-STQMWFEESA-N 0 1 292.339 0.262 40 0 CCABMN OCCOCc1nnn2c1CN(C1CCOCC1)CCC2 ZINC000096256067 389058300 /nfs/dbraw/zinc/05/83/00/389058300.db2.gz HMWYRRAYFOQUAJ-UHFFFAOYSA-N 0 1 296.371 0.172 40 0 CCABMN CCS(=O)(=O)[C@H](CO)[C@@H](N)c1cccc(C)c1 ZINC000096525275 389064899 /nfs/dbraw/zinc/06/48/99/389064899.db2.gz CJUHIMJDKXFBQB-NEPJUHHUSA-N 0 1 257.355 0.790 40 0 CCABMN CCO[C@@H]1CSC2(CN(C(=O)CN(C)C)C2)C1 ZINC000248001643 389243356 /nfs/dbraw/zinc/24/33/56/389243356.db2.gz NSTWMXQFTXQLOQ-JTQLQIEISA-N 0 1 258.387 0.671 40 0 CCABMN CC(C)C[C@H](C(=O)[O-])[N@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000578778017 390902224 /nfs/dbraw/zinc/90/22/24/390902224.db2.gz DKXUHAKLESONHY-LLVKDONJSA-N 0 1 292.401 0.453 40 0 CCABMN CNC(=O)Oc1[nH]c(=O)ncc1I ZINC000008651619 170344055 /nfs/dbraw/zinc/34/40/55/170344055.db2.gz LWCXSYRBKKCHBL-UHFFFAOYSA-N 0 1 295.036 0.505 40 0 CCABMN O=C1C[C@@H](NCCCO)C(=O)N1c1ccc(Cl)cc1 ZINC000020458044 171208734 /nfs/dbraw/zinc/20/87/34/171208734.db2.gz PQQBUACXEVZWPO-LLVKDONJSA-N 0 1 282.727 0.944 40 0 CCABMN NC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1cscn1 ZINC000072388659 176393492 /nfs/dbraw/zinc/39/34/92/176393492.db2.gz ZEELUYVHWWCJPM-VIFPVBQESA-N 0 1 291.336 0.942 40 0 CCABMN C[NH+]1CCN(NC(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])CC1 ZINC000017008625 290048715 /nfs/dbraw/zinc/04/87/15/290048715.db2.gz DIVXBSKNWNCRCK-KXNHARMFSA-N 0 1 281.356 0.012 40 0 CCABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cncnc1 ZINC000257320794 302330044 /nfs/dbraw/zinc/33/00/44/302330044.db2.gz VYSBBYUGSBEEHW-LLVKDONJSA-N 0 1 273.296 0.722 40 0 CCABMN CC[C@H](C)NC(=O)N1Cc2n[nH]c(COCCO)c2C1 ZINC000096094733 185096365 /nfs/dbraw/zinc/09/63/65/185096365.db2.gz HHTOERCHZIUQPI-VIFPVBQESA-N 0 1 282.344 0.742 40 0 CCABMN COc1cc(/C=C2/NC(=O)NC2=O)cc(OC)c1OC ZINC000000228501 347942705 /nfs/dbraw/zinc/94/27/05/347942705.db2.gz MIPHJRZSHMVBJB-XBXARRHUSA-N 0 1 278.264 0.893 40 0 CCABMN CC(C)[C@H](NC(=O)[C@@H]1CCC[NH2+]1)[P@](=O)([O-])O ZINC000031961041 348129284 /nfs/dbraw/zinc/12/92/84/348129284.db2.gz HUHDULZLKAWOOG-IONNQARKSA-N 0 1 250.235 0.014 40 0 CCABMN CCNC(=O)N1CC[C@H](NC(=O)C[N@@H+](C)C(C)C)C1 ZINC000155205645 350612745 /nfs/dbraw/zinc/61/27/45/350612745.db2.gz YGMFQRBERHDUFZ-NSHDSACASA-N 0 1 270.377 0.247 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(N)CO ZINC000218027284 351953399 /nfs/dbraw/zinc/95/33/99/351953399.db2.gz ZDPQEINZCNRYAS-WOPDTQHZSA-N 0 1 255.339 0.277 40 0 CCABMN CC(=O)N1CCC([N@H+]2CCC[C@@H](C(=O)[O-])C2)CC1 ZINC000228910697 352086580 /nfs/dbraw/zinc/08/65/80/352086580.db2.gz HXHCASQIWDNDKA-LLVKDONJSA-N 0 1 254.330 0.794 40 0 CCABMN O=C(C[C@H]1CNCc2ccnn21)NC1CC(F)(F)C1 ZINC000306125774 354172585 /nfs/dbraw/zinc/17/25/85/354172585.db2.gz DBXLYEMMBMSQHF-JTQLQIEISA-N 0 1 270.283 0.831 40 0 CCABMN Cc1ccc(C[C@@]2(CO)CN(CCC(N)=O)CCO2)cc1 ZINC000585275615 359256202 /nfs/dbraw/zinc/25/62/02/359256202.db2.gz HLRVVFFKSGXHJC-INIZCTEOSA-N 0 1 292.379 0.476 40 0 CCABMN CCN(CC)C(=O)CN1CCC2(CC1)OCCC[C@H]2O ZINC000257215741 284483736 /nfs/dbraw/zinc/48/37/36/284483736.db2.gz CRLBBTBJOFTBTO-CYBMUJFWSA-N 0 1 284.400 0.861 40 0 CCABMN CN1CCN(C(=O)C2CCC2)C[C@@](O)(Cn2cccn2)C1 ZINC000257198245 190011131 /nfs/dbraw/zinc/01/11/31/190011131.db2.gz XBAQQWUBYKCSBG-OAHLLOKOSA-N 0 1 292.383 0.188 40 0 CCABMN CO[C@H]1CN(Cc2cnn(C)c2)C[C@@]12CCCO2 ZINC000257258802 190021736 /nfs/dbraw/zinc/02/17/36/190021736.db2.gz KVPMLDNSXACVAB-STQMWFEESA-N 0 1 251.330 0.800 40 0 CCABMN CC(=O)N1CCN(CCCc2ccccc2)C[C@H]1C(N)=O ZINC000257281707 190026440 /nfs/dbraw/zinc/02/64/40/190026440.db2.gz OQPAOBARNINFEJ-HNNXBMFYSA-N 0 1 289.379 0.637 40 0 CCABMN Cc1ccc(S(=O)(=O)N2C[C@@H](O)[C@H](N(C)C)C2)cc1 ZINC000257302335 190030455 /nfs/dbraw/zinc/03/04/55/190030455.db2.gz SCNJEUQUSKFOHJ-CHWSQXEVSA-N 0 1 284.381 0.290 40 0 CCABMN CC(=O)N1CCN(Cc2ncccc2C)C[C@@H](C(N)=O)C1 ZINC000257318728 190033797 /nfs/dbraw/zinc/03/37/97/190033797.db2.gz VPDFQJBJTHNFNB-CYBMUJFWSA-N 0 1 290.367 0.156 40 0 CCABMN C[C@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CCN1 ZINC000085340227 389006173 /nfs/dbraw/zinc/00/61/73/389006173.db2.gz GVKGSTABDLMCEJ-GWCFXTLKSA-N 0 1 262.309 0.647 40 0 CCABMN CCOCc1nnc2n1CCN(C(=O)c1ccn[nH]1)C2 ZINC000096259012 389057912 /nfs/dbraw/zinc/05/79/12/389057912.db2.gz VCFONDNKBGADOQ-UHFFFAOYSA-N 0 1 276.300 0.194 40 0 CCABMN COCC[C@@H]1CCOC12CCN(CC(=O)N(C)C)CC2 ZINC000248031722 389243948 /nfs/dbraw/zinc/24/39/48/389243948.db2.gz TWTYXAOZNKYYHL-CYBMUJFWSA-N 0 1 284.400 0.982 40 0 CCABMN O=S1(=O)N[C@@H]2CN(C3CCC3)C[C@@H]2Oc2ccccc21 ZINC000514290385 390467672 /nfs/dbraw/zinc/46/76/72/390467672.db2.gz ZTZBCPDCAIQSOV-YPMHNXCESA-N 0 1 294.376 0.963 40 0 biogenic,in-vitro CCABMN CCOC(=O)C(O)=C1CC(c2ccccc2)=NNC1=O ZINC000005828434 170144609 /nfs/dbraw/zinc/14/46/09/170144609.db2.gz NYJKNXYUKKMZOY-JTQLQIEISA-N 0 1 274.276 0.659 40 0 CCABMN Cc1cn[nH]c1[C@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1 ZINC000072385608 176390400 /nfs/dbraw/zinc/39/04/00/176390400.db2.gz JISNMMUHAUVBMI-JTQLQIEISA-N 0 1 287.323 0.821 40 0 CCABMN Cc1noc([C@]2(C)CCCN(C(=O)CN(C)C)C2)n1 ZINC000072385966 176391119 /nfs/dbraw/zinc/39/11/19/176391119.db2.gz LJNGXUTUBQRSQH-CYBMUJFWSA-N 0 1 266.345 0.820 40 0 CCABMN C[N@@H+]1CCc2nc(NC[C@@H]3CCCO3)[n-]c(=O)c2C1 ZINC000072415036 176399161 /nfs/dbraw/zinc/39/91/61/176399161.db2.gz GWOZBHPMXCUDQM-VIFPVBQESA-N 0 1 264.329 0.349 40 0 CCABMN C[N@H+]1CCc2nc(NC[C@@H]3CCCO3)[n-]c(=O)c2C1 ZINC000072415036 176399162 /nfs/dbraw/zinc/39/91/62/176399162.db2.gz GWOZBHPMXCUDQM-VIFPVBQESA-N 0 1 264.329 0.349 40 0 CCABMN O=C(NC[C@H]1OC[C@@H](NCc2ccccc2)[C@@H]1O)C1CC1 ZINC000077263952 177246853 /nfs/dbraw/zinc/24/68/53/177246853.db2.gz SFZPWQAYUJGCMD-KFWWJZLASA-N 0 1 290.363 0.431 40 0 biogenic,in-vitro CCABMN CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)CO ZINC000218422061 278117093 /nfs/dbraw/zinc/11/70/93/278117093.db2.gz MCLNCOFIIYRDIX-AXFHLTTASA-N 0 1 275.757 0.540 40 0 CCABMN Nc1nc(N)c(CNc2ccc(C(=O)[O-])cc2)c[nH+]1 ZINC000001704535 347960937 /nfs/dbraw/zinc/96/09/37/347960937.db2.gz OBILLXGFMVAJRP-UHFFFAOYSA-N 0 1 259.269 0.951 40 0 CCABMN O=C(NCCN1CCc2ccccc21)[C@H]1CNCCO1 ZINC000019746420 348068044 /nfs/dbraw/zinc/06/80/44/348068044.db2.gz AFDJUWQHSFWCIF-CQSZACIVSA-N 0 1 275.352 0.154 40 0 CCABMN CCC(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)CC)s1 ZINC000223853315 351991221 /nfs/dbraw/zinc/99/12/21/351991221.db2.gz OPLODQAIHVIALN-LURJTMIESA-N 0 1 292.386 0.963 40 0 CCABMN CCNS(=O)(=O)c1nnc(NC(=O)CC)s1 ZINC000225771449 352014023 /nfs/dbraw/zinc/01/40/23/352014023.db2.gz AHGKXKAWYCRZCJ-UHFFFAOYSA-N 0 1 264.332 0.185 40 0 CCABMN O=C(C[C@@H]1CNCc2ccnn21)NCc1ccccn1 ZINC000247846257 352426354 /nfs/dbraw/zinc/42/63/54/352426354.db2.gz HFGMBKGKRVOIGB-CYBMUJFWSA-N 0 1 271.324 0.629 40 0 CCABMN Cc1ccnc([C@H]2CN(C(=O)CN(C)C)CCO2)n1 ZINC000257300303 190028885 /nfs/dbraw/zinc/02/88/85/190028885.db2.gz RTUCEJAFDRDQPN-LLVKDONJSA-N 0 1 264.329 0.247 40 0 CCABMN OCCN1CCO[C@H]2[C@H]1CC[C@H]2Cn1ccnc1 ZINC000096250346 389056791 /nfs/dbraw/zinc/05/67/91/389056791.db2.gz PHGYABWWMIDBIO-YNEHKIRRSA-N 0 1 251.330 0.355 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(N)CO ZINC000252516045 389265188 /nfs/dbraw/zinc/26/51/88/389265188.db2.gz PPMBDLDMDCWVQA-QJPTWQEYSA-N 0 1 273.329 0.416 40 0 CCABMN C[C@H]1CCC[C@H]1OC[C@H](O)CN1CCN(CCO)CC1 ZINC000022823126 171399863 /nfs/dbraw/zinc/39/98/63/171399863.db2.gz CYSUXZOTEMFZIJ-RRFJBIMHSA-N 0 1 286.416 0.162 40 0 CCABMN Cc1nc([C@@H]2CNCCO2)cc(N2CCCOCC2)n1 ZINC000072386876 176392335 /nfs/dbraw/zinc/39/23/35/176392335.db2.gz IUODQDFUDUHELH-ZDUSSCGKSA-N 0 1 278.356 0.673 40 0 CCABMN Cc1nc(CN2CCC[C@@H]2c2[nH]ncc2C(N)=O)no1 ZINC000072388593 176393186 /nfs/dbraw/zinc/39/31/86/176393186.db2.gz SZFSAQOYIYRVAD-SECBINFHSA-N 0 1 276.300 0.537 40 0 CCABMN CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ccsc2)C1 ZINC000257206667 277245581 /nfs/dbraw/zinc/24/55/81/277245581.db2.gz BELHAPLXJGTBQM-LLVKDONJSA-N 0 1 281.381 0.498 40 0 CCABMN CO[C@@H]1CCC[C@@H](NC(=O)CN2CCCCC2)[C@H]1O ZINC000257276286 277286350 /nfs/dbraw/zinc/28/63/50/277286350.db2.gz NTCLGRYZDGOCCE-YRGRVCCFSA-N 0 1 270.373 0.517 40 0 CCABMN O=C1Nc2nc(N3CCCCC3)nc3c2C1CC(=O)N3 ZINC000013637571 280305148 /nfs/dbraw/zinc/30/51/48/280305148.db2.gz COKJDLITAIXVBR-SSDOTTSWSA-N 0 1 273.296 0.845 40 0 CCABMN Cc1cc(C(=O)N2CC[C@@H]3OCCN(C)[C@H]3C2)n[nH]1 ZINC000108534661 280335009 /nfs/dbraw/zinc/33/50/09/280335009.db2.gz AGFWVULLCHGDJR-RYUDHWBXSA-N 0 1 264.329 0.263 40 0 CCABMN Nc1ncc2nc(I)[nH]c2n1 ZINC000008627298 295371659 /nfs/dbraw/zinc/37/16/59/295371659.db2.gz CVJNKZJOLIFTQX-UHFFFAOYSA-N 0 1 261.026 0.540 40 0 CCABMN O=C1COC2(CCN(Cc3ccco3)CC2)CN1 ZINC000096062122 185082219 /nfs/dbraw/zinc/08/22/19/185082219.db2.gz NNFUMKPFGKNDFE-UHFFFAOYSA-N 0 1 250.298 0.761 40 0 CCABMN C/C=c1\[nH]c(=O)/c(=C\C=C/c2ccccc2)[nH]c1=O ZINC000104203207 349711787 /nfs/dbraw/zinc/71/17/87/349711787.db2.gz HVBJJEXHVVYKLJ-OKURGRNSSA-N 0 1 254.289 0.358 40 0 CCABMN CCOC(=O)c1cnc(NN)nc1C(F)(F)F ZINC000002568768 347968796 /nfs/dbraw/zinc/96/87/96/347968796.db2.gz AACBTFTUFBNVJJ-UHFFFAOYSA-N 0 1 250.180 0.958 40 0 CCABMN O=C1C[C@H](NCCCO)C(=O)N1c1ccc(Cl)cc1 ZINC000002728038 347971105 /nfs/dbraw/zinc/97/11/05/347971105.db2.gz PQQBUACXEVZWPO-NSHDSACASA-N 0 1 282.727 0.944 40 0 CCABMN O=S(=O)(Nc1ncccn1)c1ccc(O)cc1 ZINC000003650107 347985302 /nfs/dbraw/zinc/98/53/02/347985302.db2.gz JQSRUHVUXRYZBW-UHFFFAOYSA-N 0 1 251.267 0.983 40 0 CCABMN CCCNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 ZINC000224466579 351998321 /nfs/dbraw/zinc/99/83/21/351998321.db2.gz RECPFZWGJFYNPP-UHFFFAOYSA-N 0 1 292.386 0.821 40 0 CCABMN OCCCNc1nc(NCc2ccccn2)cc(C2CC2)n1 ZINC000329033739 202161353 /nfs/dbraw/zinc/16/13/53/202161353.db2.gz QVNQOWDOFLHLIF-UHFFFAOYSA-N 0 1 299.378 0.999 40 0 CCABMN CN(C)C(=O)CN1CCC2(CN(C(=O)C3CC(F)C3)C2)C1 ZINC000585098993 359248902 /nfs/dbraw/zinc/24/89/02/359248902.db2.gz TYFRAQCUQAFXIU-UHFFFAOYSA-N 0 1 297.374 0.357 40 0 CCABMN COC[C@]1(CC(=O)N(C)C)CCCN1Cc1cc[nH]n1 ZINC000585275547 359256939 /nfs/dbraw/zinc/25/69/39/359256939.db2.gz GETDSSJBOOCZDN-CQSZACIVSA-N 0 1 280.372 0.869 40 0 CCABMN CNc1nc([C@@H]2CCN(C(C)=O)C2)nc2c1CNCC2 ZINC000257198355 190010558 /nfs/dbraw/zinc/01/05/58/190010558.db2.gz ZYUHCVSELQNSIA-SNVBAGLBSA-N 0 1 275.356 0.500 40 0 CCABMN CC(=O)N1CCN(CCc2ccccc2)C[C@@H]1C(N)=O ZINC000257213647 190013363 /nfs/dbraw/zinc/01/33/63/190013363.db2.gz CIMRVNCXMKXODJ-CQSZACIVSA-N 0 1 275.352 0.247 40 0 CCABMN CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@H](C(N)=O)C1 ZINC000257239429 190017823 /nfs/dbraw/zinc/01/78/23/190017823.db2.gz HPELCDHKGKAOGT-ZDUSSCGKSA-N 0 1 293.342 0.591 40 0 CCABMN O=C(CN1CCC2(CC1)OCCC[C@H]2O)N1CCCC1 ZINC000257272469 190024264 /nfs/dbraw/zinc/02/42/64/190024264.db2.gz NCNXDALNZSFLMT-CYBMUJFWSA-N 0 1 282.384 0.615 40 0 CCABMN CC(=O)NCc1cnc([C@H]2CCN(c3cnccn3)C2)[nH]1 ZINC000257304617 190030704 /nfs/dbraw/zinc/03/07/04/190030704.db2.gz SMJRYFBVPCSPDK-NSHDSACASA-N 0 1 286.339 0.830 40 0 CCABMN Cc1cnc(C(=O)NCc2n[nH]c(-c3ccncc3)n2)cn1 ZINC000012144621 388778307 /nfs/dbraw/zinc/77/83/07/388778307.db2.gz WWJLSLLASSWLLE-UHFFFAOYSA-N 0 1 295.306 0.895 40 0 CCABMN CNC(=O)[C@@]1(C)CCCN1Cc1cnn(C)c1C ZINC000072355291 388961880 /nfs/dbraw/zinc/96/18/80/388961880.db2.gz SYZPDNRVDZDNHP-CYBMUJFWSA-N 0 1 250.346 0.829 40 0 CCABMN CN(C)C(=O)CN1CC[C@@H](O)[C@@H]1Cc1ccccc1 ZINC000096200041 389050240 /nfs/dbraw/zinc/05/02/40/389050240.db2.gz MSTZNOJNPHMEEY-UONOGXRCSA-N 0 1 262.353 0.753 40 0 CCABMN CC(C)N(C)Cc1cn2c(n1)CN(S(C)(=O)=O)CC2 ZINC000096197210 389050604 /nfs/dbraw/zinc/05/06/04/389050604.db2.gz ASHIIMDTIJARTF-UHFFFAOYSA-N 0 1 286.401 0.499 40 0 CCABMN COCCN1CC[C@]2(CCCN(C(=O)CN(C)C)C2)C1=O ZINC000096224010 389054054 /nfs/dbraw/zinc/05/40/54/389054054.db2.gz ZYXDYOFHLIBNFD-HNNXBMFYSA-N 0 1 297.399 0.036 40 0 CCABMN CN(C)C(=O)[C@H]1CN(c2ccc(F)cc2)CCN1 ZINC000205705672 389130131 /nfs/dbraw/zinc/13/01/31/389130131.db2.gz AVPCDQUVZDERMG-GFCCVEGCSA-N 0 1 251.305 0.692 40 0 CCABMN COc1ccc([C@H]2[C@@H](O)[C@@H](O)[C@H](C)N2C)cc1OC ZINC000005723509 170133182 /nfs/dbraw/zinc/13/31/82/170133182.db2.gz WCNPJVPXLWJQIR-PWURMNTRSA-N 0 1 267.325 0.801 40 0 biogenic CCABMN Cn1cc(C(=O)N2CCC[C@H]2c2cc(CO)[nH]n2)cn1 ZINC000072386017 176391202 /nfs/dbraw/zinc/39/12/02/176391202.db2.gz JYLAEMOOKBKHDC-LBPRGKRZSA-N 0 1 275.312 0.613 40 0 CCABMN CNc1ccc(C[C@H]2CCCN(CC(N)=O)C2)nn1 ZINC000072387246 176392533 /nfs/dbraw/zinc/39/25/33/176392533.db2.gz SBDXZRKXPGPNEW-SNVBAGLBSA-N 0 1 263.345 0.258 40 0 CCABMN CN(C)c1cccc(C[C@@H]2COCC[N@@H+](CC(=O)[O-])C2)n1 ZINC000072388158 176393092 /nfs/dbraw/zinc/39/30/92/176393092.db2.gz YJLMDWGUWFEWML-LBPRGKRZSA-N 0 1 293.367 0.723 40 0 CCABMN CNC(=O)[C@@H]1C[C@H]2CN(c3ncccn3)C[C@H]2N1C(C)C ZINC000096054233 277010168 /nfs/dbraw/zinc/01/01/68/277010168.db2.gz SESKGPGBTQKJLE-RWMBFGLXSA-N 0 1 289.383 0.510 40 0 CCABMN O=C([O-])C[N@H+]1C[C@H]2CN(Cc3cccc(F)c3)C(=O)[C@H]2C1 ZINC000096080780 185091042 /nfs/dbraw/zinc/09/10/42/185091042.db2.gz PQHOTQBJZUXOTB-AAEUAGOBSA-N 0 1 292.310 0.801 40 0 CCABMN Cn1cc(C(=O)N2CCC[C@H](c3cc(=O)n(C)[nH]3)C2)cn1 ZINC000100677591 349659379 /nfs/dbraw/zinc/65/93/79/349659379.db2.gz ZETWPVVHMUWBKL-JTQLQIEISA-N 0 1 289.339 0.879 40 0 CCABMN O=C(CCn1ccc2ccncc21)N1CCNCC1 ZINC000019404765 348060702 /nfs/dbraw/zinc/06/07/02/348060702.db2.gz SIJKIEFFKAMONH-UHFFFAOYSA-N 0 1 258.325 0.858 40 0 CCABMN Nc1nc(CN2CCOCC2)nc(-c2ccccc2O)n1 ZINC000036611814 348167650 /nfs/dbraw/zinc/16/76/50/348167650.db2.gz ATAJCJOWORMIKE-UHFFFAOYSA-N 0 1 287.323 0.659 40 0 CCABMN CN(C)C(=O)[C@H]1CN(Cc2ccncc2)[C@@H]2CCO[C@@H]21 ZINC000108528436 186221427 /nfs/dbraw/zinc/22/14/27/186221427.db2.gz ZHNJCOPTYRHFGV-BFHYXJOUSA-N 0 1 275.352 0.759 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CO ZINC000218463628 351959260 /nfs/dbraw/zinc/95/92/60/351959260.db2.gz GFONSLHUPCCHSF-TUAOUCFPSA-N 0 1 289.784 0.930 40 0 CCABMN CCc1ncc(C[NH2+][C@@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218761239 351962338 /nfs/dbraw/zinc/96/23/38/351962338.db2.gz SARVWZWFGFAWES-NSHDSACASA-N 0 1 275.312 0.548 40 0 CCABMN C[C@@H]1[C@@H](N)C(=O)N1c1cnn(C[C@H]2CCCO2)c1 ZINC000252536792 352519174 /nfs/dbraw/zinc/51/91/74/352519174.db2.gz JOLUGHJPRCCJCV-FBIMIBRVSA-N 0 1 250.302 0.125 40 0 CCABMN CC(=O)N1C[C@@H]2COCCN2C2(CN(CC(C)(C)C)C2)C1 ZINC000604381941 363192889 /nfs/dbraw/zinc/19/28/89/363192889.db2.gz WBEDQFPRLNAOGC-CQSZACIVSA-N 0 1 295.427 0.650 40 0 biogenic,in-vitro CCABMN CC(=O)N1C[C@@H]2COCCN2C2(CN(C3CCCC3)C2)C1 ZINC000604381839 363193511 /nfs/dbraw/zinc/19/35/11/363193511.db2.gz REPVBKVWEIKANC-OAHLLOKOSA-N 0 1 293.411 0.546 40 0 biogenic,in-vitro CCABMN CCn1cncc1CN1C[C@@H](CC(N)=O)[C@@H](OC)C1 ZINC000585275675 359258424 /nfs/dbraw/zinc/25/84/24/359258424.db2.gz HXWVSGFKKSBQSG-PWSUYJOCSA-N 0 1 266.345 0.225 40 0 CCABMN CN1C[C@H](CO)CC12CN(C(=O)c1cccc(F)c1)C2 ZINC000585093970 359246078 /nfs/dbraw/zinc/24/60/78/359246078.db2.gz UVMZAPRJDSFROB-LLVKDONJSA-N 0 1 278.327 0.964 40 0 CCABMN Cc1nn(C)c(F)c1CNCCN1CCOCC1 ZINC000256053793 190005074 /nfs/dbraw/zinc/00/50/74/190005074.db2.gz SWNCHSWFUIVLIM-UHFFFAOYSA-N 0 1 256.325 0.289 40 0 CCABMN Cc1cn[nH]c1C[C@H]1CCCN(S(=O)(=O)N(C)C)C1 ZINC000257202115 190010438 /nfs/dbraw/zinc/01/04/38/190010438.db2.gz AKNQJKUIULDNQV-LLVKDONJSA-N 0 1 286.401 0.779 40 0 CCABMN c1cnc(Nc2cncc([C@@H]3CNCCO3)n2)nc1 ZINC000257218874 190013811 /nfs/dbraw/zinc/01/38/11/190013811.db2.gz DERIOGHDMVZBIG-JTQLQIEISA-N 0 1 258.285 0.671 40 0 CCABMN CC(=O)NCc1cnc([C@@H]2CCN(c3cnccn3)C2)[nH]1 ZINC000257304616 190030152 /nfs/dbraw/zinc/03/01/52/190030152.db2.gz SMJRYFBVPCSPDK-LLVKDONJSA-N 0 1 286.339 0.830 40 0 CCABMN CC(=O)N1CCC[C@@H]1c1nnc2n1CCN(C)CC2 ZINC000072372754 388962018 /nfs/dbraw/zinc/96/20/18/388962018.db2.gz XHEBCXYADSWYRY-LLVKDONJSA-N 0 1 263.345 0.449 40 0 CCABMN CC(=O)N1CCCC[C@@H]1C[N@@H+](CC(=O)[O-])C1CC1 ZINC000079405139 388995918 /nfs/dbraw/zinc/99/59/18/388995918.db2.gz RYTWNTJQHZGYQQ-GFCCVEGCSA-N 0 1 254.330 0.936 40 0 CCABMN COC[C@@H]1Cn2nccc2CN([C@@H]2CCOC2)C1 ZINC000096188920 389049032 /nfs/dbraw/zinc/04/90/32/389049032.db2.gz HWRFGNBLUMGMOQ-WCQYABFASA-N 0 1 251.330 0.750 40 0 CCABMN Cc1nnn2c1CO[C@H](CNCc1nccn1C)C2 ZINC000096199144 389050545 /nfs/dbraw/zinc/05/05/45/389050545.db2.gz MORBHUIMSJAGIM-SNVBAGLBSA-N 0 1 262.317 0.009 40 0 CCABMN C(c1nnc2n1CCCN(CC1CC1)C2)N1CCOCC1 ZINC000096259695 389057762 /nfs/dbraw/zinc/05/77/62/389057762.db2.gz BPBFBCSJUISNHZ-UHFFFAOYSA-N 0 1 291.399 0.726 40 0 CCABMN C/C=C/C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O ZINC000104203215 389080430 /nfs/dbraw/zinc/08/04/30/389080430.db2.gz BLJUUFICOYJFEX-DRXSQCJNSA-N 0 1 254.289 0.249 40 0 CCABMN CC(=O)N1C[C@@H]2CN(C3CCC3)CCN2[C@](C)(CO)C1 ZINC000514288326 390466583 /nfs/dbraw/zinc/46/65/83/390466583.db2.gz CPDYHZZUVFRQSA-GJZGRUSLSA-N 0 1 281.400 0.138 40 0 biogenic,in-vitro CCABMN Cc1nc(C2CCN(C(=O)CN(C)C)CC2)cc(=O)[nH]1 ZINC000072364367 176379555 /nfs/dbraw/zinc/37/95/55/176379555.db2.gz IAZYNEAJFNBHGA-UHFFFAOYSA-N 0 1 278.356 0.758 40 0 CCABMN O=C(c1cnccn1)N1CCC[C@@H]1c1cc(CCO)[nH]n1 ZINC000072385269 176389745 /nfs/dbraw/zinc/38/97/45/176389745.db2.gz JTFHFACWCNFPGA-CYBMUJFWSA-N 0 1 287.323 0.712 40 0 CCABMN O=C(NC[C@H]1OC[C@@H](NCc2cccs2)[C@@H]1O)C1CC1 ZINC000077264001 177246874 /nfs/dbraw/zinc/24/68/74/177246874.db2.gz PQIVEXCGMVCCGL-UPJWGTAASA-N 0 1 296.392 0.492 40 0 biogenic,in-vitro CCABMN CSC1=N[C@@]2(NC(=N)N1)c1ccccc1NC2=O ZINC000020799766 278126550 /nfs/dbraw/zinc/12/65/50/278126550.db2.gz HRLCWDALRBJSHL-NSHDSACASA-N 0 1 261.310 0.428 40 0 CCABMN C[C@@]1(C(=O)N2CCc3ccccc3C2)CNCCO1 ZINC000257221233 289137196 /nfs/dbraw/zinc/13/71/96/289137196.db2.gz DOBOMIRUWCKWKK-HNNXBMFYSA-N 0 1 260.337 0.950 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CO ZINC000218537947 517742613 /nfs/dbraw/zinc/74/26/13/517742613.db2.gz PPMBDLDMDCWVQA-UTUOFQBUSA-N 0 1 273.329 0.416 40 0 CCABMN Cn1cc(CNC[C@H]2OCCc3cn(C)nc32)cn1 ZINC000096044266 185071850 /nfs/dbraw/zinc/07/18/50/185071850.db2.gz CTDAPLJDKQBGHK-GFCCVEGCSA-N 0 1 261.329 0.557 40 0 CCABMN CCS(=O)(=O)N1C[C@H]2CN(Cc3ccncc3)C[C@@H]2C1 ZINC000096080797 185091038 /nfs/dbraw/zinc/09/10/38/185091038.db2.gz OBSSKCVEWWRLFB-ZIAGYGMSSA-N 0 1 295.408 0.795 40 0 CCABMN CC(C)N1C[C@@H]2CN(C(=O)c3cnc[nH]3)C[C@@H]2C1=O ZINC000096080629 185091323 /nfs/dbraw/zinc/09/13/23/185091323.db2.gz NECSLVXXMVQJMO-UWVGGRQHSA-N 0 1 262.313 0.349 40 0 CCABMN O=C([O-])[C@@H]1C[C@@H]2CCCC[C@@H]2[N@H+]1CCn1cncn1 ZINC000261588710 137010875 /nfs/dbraw/zinc/01/08/75/137010875.db2.gz KHQBXIZPAPAXHU-SRVKXCTJSA-N 0 1 264.329 0.996 40 0 CCABMN C[C@@H]1CCc2n[nH]c(C(=O)NCC[S@](C)=O)c2C1 ZINC000019497097 348063979 /nfs/dbraw/zinc/06/39/79/348063979.db2.gz LZBMTGBBGKJVCW-NTCNTBNZSA-N 0 1 269.370 0.643 40 0 CCABMN CCC(CC)NS(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000059681665 348638673 /nfs/dbraw/zinc/63/86/73/348638673.db2.gz GFDVOZTXPIMUED-UHFFFAOYSA-N 0 1 292.386 0.963 40 0 CCABMN CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CO ZINC000218420462 351958147 /nfs/dbraw/zinc/95/81/47/351958147.db2.gz RMAFVSWNPSFVRM-DCAQKATOSA-N 0 1 275.757 0.540 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CO ZINC000218463695 351959348 /nfs/dbraw/zinc/95/93/48/351959348.db2.gz GFONSLHUPCCHSF-SRVKXCTJSA-N 0 1 289.784 0.930 40 0 CCABMN CNC(=O)[C@@H](C1CC1)N1CCC[C@H]1C(=O)NC(C)(C)C ZINC000225404122 352003195 /nfs/dbraw/zinc/00/31/95/352003195.db2.gz PTANEMHWZGESKG-NWDGAFQWSA-N 0 1 281.400 0.890 40 0 biogenic,in-vitro CCABMN O=C(C[C@@H]1CNCc2ccnn21)NC1CC(F)(F)C1 ZINC000306125775 354172681 /nfs/dbraw/zinc/17/26/81/354172681.db2.gz DBXLYEMMBMSQHF-SNVBAGLBSA-N 0 1 270.283 0.831 40 0 CCABMN COCC(=O)N1CC2(C1)C[C@@H](COCC1CC1)CCN2C ZINC000306128121 354173007 /nfs/dbraw/zinc/17/30/07/354173007.db2.gz GQPUQOBXFYKACV-AWEZNQCLSA-N 0 1 296.411 0.982 40 0 CCABMN Cc1n[nH]cc1CN1C[C@H](O)[C@@H](CC(=O)N2CCCC2)C1 ZINC000585275731 359258272 /nfs/dbraw/zinc/25/82/72/359258272.db2.gz IUMNOMXZMZJVIR-JSGCOSHPSA-N 0 1 292.383 0.523 40 0 CCABMN COc1cccc(C(=O)N2CC3(C2)C[C@@H](CO)CN3C)c1 ZINC000585093840 359246285 /nfs/dbraw/zinc/24/62/85/359246285.db2.gz IOUUGBYCPWUJFV-GFCCVEGCSA-N 0 1 290.363 0.834 40 0 CCABMN CNC(=O)C[C@]1(COC)CCCN1Cc1cc[nH]n1 ZINC000585275344 359256667 /nfs/dbraw/zinc/25/66/67/359256667.db2.gz CRUQNTNBZOCBBO-ZDUSSCGKSA-N 0 1 266.345 0.527 40 0 CCABMN Cc1cccc(C[C@@]2(CO)CN(CCC(N)=O)CCO2)c1 ZINC000585275468 359257024 /nfs/dbraw/zinc/25/70/24/359257024.db2.gz FCAKSJCUXVRFNK-INIZCTEOSA-N 0 1 292.379 0.476 40 0 CCABMN CO[C@H]1CN(Cc2[nH]cnc2C)C[C@H]1CC(=O)N(C)C ZINC000585275728 359257622 /nfs/dbraw/zinc/25/76/22/359257622.db2.gz ISOLPLNKLNFMAY-YPMHNXCESA-N 0 1 280.372 0.643 40 0 CCABMN CNc1nccnc1[C@H]1CN(C(=O)c2cnc[nH]2)CCO1 ZINC000257320744 190033317 /nfs/dbraw/zinc/03/33/17/190033317.db2.gz VYKBENLHWQWQKX-SNVBAGLBSA-N 0 1 288.311 0.455 40 0 CCABMN C[C@H]1CCC[C@@H]1OC[C@H](O)CN1CCN(CCO)CC1 ZINC000022823112 388796915 /nfs/dbraw/zinc/79/69/15/388796915.db2.gz CYSUXZOTEMFZIJ-ZNMIVQPWSA-N 0 1 286.416 0.162 40 0 CCABMN CC(C)[N@@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1cccnc1 ZINC000067897134 388947101 /nfs/dbraw/zinc/94/71/01/388947101.db2.gz MWNFODPTGPSBSX-KGLIPLIRSA-N 0 1 275.352 0.902 40 0 biogenic,in-vitro CCABMN CC(C)N1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1cccnc1 ZINC000067897134 388947102 /nfs/dbraw/zinc/94/71/02/388947102.db2.gz MWNFODPTGPSBSX-KGLIPLIRSA-N 0 1 275.352 0.902 40 0 biogenic,in-vitro CCABMN Cc1cc(=O)[n-]c(SCC(=O)NCCC[NH+](C)C)n1 ZINC000008548776 170339656 /nfs/dbraw/zinc/33/96/56/170339656.db2.gz CCQUHHIBTRGOTE-UHFFFAOYSA-N 0 1 284.385 0.651 40 0 CCABMN CCN1CCN(CC(=O)N2CCC(C)CC2)CC1 ZINC000022583918 171392547 /nfs/dbraw/zinc/39/25/47/171392547.db2.gz JEQOTDLZTYNVNE-UHFFFAOYSA-N 0 1 253.390 0.882 40 0 CCABMN OCCc1cc([C@H]2CCN(c3ncccn3)C2)[nH]n1 ZINC000072380850 176387110 /nfs/dbraw/zinc/38/71/10/176387110.db2.gz PXTYNFCFZNUDDM-JTQLQIEISA-N 0 1 259.313 0.728 40 0 CCABMN Cn1cc(C(=O)N2CCC[C@@H]2c2[nH]ncc2C(N)=O)cn1 ZINC000072388643 176393351 /nfs/dbraw/zinc/39/33/51/176393351.db2.gz XDFIUIHZRSJFQU-SNVBAGLBSA-N 0 1 288.311 0.219 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)CO ZINC000218417631 276392770 /nfs/dbraw/zinc/39/27/70/276392770.db2.gz YSYPYTMKEPOEGV-UPJWGTAASA-N 0 1 269.366 0.585 40 0 CCABMN CN1C(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)C2C1=O ZINC000104218372 277015326 /nfs/dbraw/zinc/01/53/26/277015326.db2.gz ZECOXEFEVWPVJI-PWSUYJOCSA-N 0 1 286.287 0.177 40 0 CCABMN CN1C(=O)C2C(=O)N(Cc3ccccc3)C(=O)C[C@H]2C1=O ZINC000104218391 277019325 /nfs/dbraw/zinc/01/93/25/277019325.db2.gz WJVJWKWNMFUIGX-ZYHUDNBSSA-N 0 1 286.287 0.177 40 0 CCABMN C[C@]1(C(=O)N2CCc3ccccc3C2)CNCCO1 ZINC000257221234 280146511 /nfs/dbraw/zinc/14/65/11/280146511.db2.gz DOBOMIRUWCKWKK-OAHLLOKOSA-N 0 1 260.337 0.950 40 0 CCABMN C[C@H](N)C(=O)[C@@H](c1c[nH]c2ccccc21)[C@H]([NH3+])C(=O)[O-] ZINC000064219402 289764764 /nfs/dbraw/zinc/76/47/64/289764764.db2.gz ALMSBKWBTBKUNZ-QILRFPOHSA-N 0 1 275.308 0.580 40 0 CCABMN CCS(=O)(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@@H]2C1 ZINC000096053774 185074573 /nfs/dbraw/zinc/07/45/73/185074573.db2.gz LRTZUDFKSIWYMG-ZIAGYGMSSA-N 0 1 295.408 0.795 40 0 CCABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2cccnc2)O1 ZINC000096057369 185078142 /nfs/dbraw/zinc/07/81/42/185078142.db2.gz SGFCMKOYYFCWJI-MCIONIFRSA-N 0 1 275.352 0.950 40 0 CCABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2cccnc2)O1 ZINC000096057369 185078143 /nfs/dbraw/zinc/07/81/43/185078143.db2.gz SGFCMKOYYFCWJI-MCIONIFRSA-N 0 1 275.352 0.950 40 0 CCABMN CCOCc1nnc2n1CCN(C(=O)c1ccn[nH]1)CC2 ZINC000096084564 185092293 /nfs/dbraw/zinc/09/22/93/185092293.db2.gz SMWQYYBHTVRMIO-UHFFFAOYSA-N 0 1 290.327 0.236 40 0 CCABMN Cc1ncc(CN2CC[C@@H]3OCCN(C)[C@H]3C2)cn1 ZINC000108525157 282151132 /nfs/dbraw/zinc/15/11/32/282151132.db2.gz ZMBIPGKAEOQLNY-KBPBESRZSA-N 0 1 262.357 0.690 40 0 CCABMN COc1cccc(CNC(C)(CO)CO)c1OC ZINC000001667928 347960073 /nfs/dbraw/zinc/96/00/73/347960073.db2.gz IVXQXEAYVJZJAI-UHFFFAOYSA-N 0 1 255.314 0.537 40 0 CCABMN CCOC(=O)C(N)=C(O)c1[nH]c(C)c(C(=O)OCC)c1C ZINC000031947345 348129392 /nfs/dbraw/zinc/12/93/92/348129392.db2.gz UMSSHFZUEJHCQM-SNVBAGLBSA-N 0 1 296.323 0.881 40 0 CCABMN C1CC1Nc1nc2n[nH]nc2c(N2CCOCC2)n1 ZINC000070637483 348893820 /nfs/dbraw/zinc/89/38/20/348893820.db2.gz UNJZYZSFHUBCDN-UHFFFAOYSA-N 0 1 261.289 0.159 40 0 CCABMN C[C@@H]1[C@@H](N)C(=O)N1c1cnn(C[C@@H]2CCCO2)c1 ZINC000225778406 352014085 /nfs/dbraw/zinc/01/40/85/352014085.db2.gz JOLUGHJPRCCJCV-DVVUODLYSA-N 0 1 250.302 0.125 40 0 CCABMN C[N@@H+]1Cc2cncn2[C@H](C(=O)NCc2ccco2)C1 ZINC000248131436 352432953 /nfs/dbraw/zinc/43/29/53/352432953.db2.gz NFKWLRCVDCCETP-LBPRGKRZSA-N 0 1 260.297 0.779 40 0 CCABMN CNc1cc(C)nc([C@@H]2COCCN2C(=O)CN(C)C)n1 ZINC000257217837 352551620 /nfs/dbraw/zinc/55/16/20/352551620.db2.gz DAVHEEPLTDVELR-NSHDSACASA-N 0 1 293.371 0.288 40 0 CCABMN O=C([C@H]1CN(c2ccc(F)cc2)CCN1)N1CCOCC1 ZINC000257317698 352552760 /nfs/dbraw/zinc/55/27/60/352552760.db2.gz VKVAPPSTOYDXDH-CQSZACIVSA-N 0 1 293.342 0.463 40 0 CCABMN CC[C@H]1CN(C(=O)C(C)(C)COC)CCN1C[C@H](C)O ZINC000330457173 354366057 /nfs/dbraw/zinc/36/60/57/354366057.db2.gz OFBXYFYDHXENDW-STQMWFEESA-N 0 1 286.416 0.963 40 0 CCABMN COC[C@H]1CN(C)C2(CN(C(=O)c3c[nH]c(C)n3)C2)C1 ZINC000585094014 359246103 /nfs/dbraw/zinc/24/61/03/359246103.db2.gz ZOAIQYGSHZCCBA-LLVKDONJSA-N 0 1 278.356 0.511 40 0 CCABMN CS(=O)(=O)N[C@@H]1CN(CCCc2ccccc2)C[C@H]1O ZINC000257226285 190015388 /nfs/dbraw/zinc/01/53/88/190015388.db2.gz FJZRRDZXHKDYIV-ZIAGYGMSSA-N 0 1 298.408 0.214 40 0 CCABMN CN(C)CC(=O)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257228257 190016192 /nfs/dbraw/zinc/01/61/92/190016192.db2.gz FTDCKCZKGGDWTD-CHWSQXEVSA-N 0 1 264.325 0.199 40 0 CCABMN CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ccc(C)cc2)C1 ZINC000257234495 190016761 /nfs/dbraw/zinc/01/67/61/190016761.db2.gz GTUCFQHLBDQING-CQSZACIVSA-N 0 1 289.379 0.745 40 0 CCABMN O=C(CN1CCOCC1)N1CCNC[C@@H]1c1ccccc1 ZINC000257252623 190020635 /nfs/dbraw/zinc/02/06/35/190020635.db2.gz JVMCFCIXKMGOPA-OAHLLOKOSA-N 0 1 289.379 0.492 40 0 CCABMN Cc1ccnc([C@@H]2CN(C(=O)c3ccn[nH]3)CCO2)n1 ZINC000257237990 190017935 /nfs/dbraw/zinc/01/79/35/190017935.db2.gz HJCWXHRVYJCOMM-NSHDSACASA-N 0 1 273.296 0.722 40 0 CCABMN CN(C)[C@@H]1CN(S(=O)(=O)c2ccc(F)cc2)C[C@H]1O ZINC000257261395 190022759 /nfs/dbraw/zinc/02/27/59/190022759.db2.gz LHCULXMHOMECNA-VXGBXAGGSA-N 0 1 288.344 0.121 40 0 CCABMN CNc1cc(C)[nH+]c([C@H]2CN(CC(=O)[O-])CCO2)c1 ZINC000257293981 190028616 /nfs/dbraw/zinc/02/86/16/190028616.db2.gz QRYNZMCMDHSWCC-GFCCVEGCSA-N 0 1 265.313 0.890 40 0 CCABMN CC(=O)N1CCN(c2ccc(CCO)c(C)n2)CC1 ZINC000072224791 256703955 /nfs/dbraw/zinc/70/39/55/256703955.db2.gz XFJZCGQOSLKJTE-UHFFFAOYSA-N 0 1 263.341 0.593 40 0 CCABMN Cc1nc([C@@H]2CNCCO2)cc(N2CCOCC2)n1 ZINC000072386612 388961987 /nfs/dbraw/zinc/96/19/87/388961987.db2.gz SZOGGPSCAFVRAJ-LBPRGKRZSA-N 0 1 264.329 0.283 40 0 CCABMN CC(C)C(=O)N1CCNC[C@]2(CCCC(=O)N2)C1 ZINC000096238349 389055390 /nfs/dbraw/zinc/05/53/90/389055390.db2.gz WPZKSGHGAGINQR-CYBMUJFWSA-N 0 1 253.346 0.113 40 0 CCABMN CN1CCN(C)C2(CCN(Cc3ccccn3)CC2)C1=O ZINC000096230017 389055586 /nfs/dbraw/zinc/05/55/86/389055586.db2.gz ZCBYRZDRMHPKDV-UHFFFAOYSA-N 0 1 288.395 0.820 40 0 CCABMN CNC(=O)[C@@H]1CN(C(C)C)CCN1c1cc(C)ncn1 ZINC000253479192 389268001 /nfs/dbraw/zinc/26/80/01/389268001.db2.gz PEBAYHIEHDPCNW-LBPRGKRZSA-N 0 1 277.372 0.430 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)CO ZINC000252516872 389265447 /nfs/dbraw/zinc/26/54/47/389265447.db2.gz XMJWYDCUERUNGV-GMTAPVOTSA-N 0 1 259.302 0.026 40 0 CCABMN CN1CCN(C(=O)C2CCC2)C[C@](O)(Cn2cccn2)C1 ZINC000257198244 397439685 /nfs/dbraw/zinc/43/96/85/397439685.db2.gz XBAQQWUBYKCSBG-HNNXBMFYSA-N 0 1 292.383 0.188 40 0 CCABMN CN1CCN(CCNC(=O)c2cc(C3CC3)n[nH]2)CC1 ZINC000019590043 170829054 /nfs/dbraw/zinc/82/90/54/170829054.db2.gz ISATXLUOKGSLGK-UHFFFAOYSA-N 0 1 277.372 0.264 40 0 CCABMN Cc1nc([C@H]2CCCN(C(=O)CN(C)C)C2)no1 ZINC000072357384 176376258 /nfs/dbraw/zinc/37/62/58/176376258.db2.gz TZWPADPHDKAFNH-JTQLQIEISA-N 0 1 252.318 0.646 40 0 CCABMN Cc1nc(NCC[S@](C)=O)cc([C@H]2CNCCO2)n1 ZINC000072387875 176393509 /nfs/dbraw/zinc/39/35/09/176393509.db2.gz CFLCAZGOORLIOZ-NSPYISDASA-N 0 1 284.385 0.236 40 0 CCABMN CC(=O)NCc1cc([C@@H]2CCC[N@H+]2CC(=O)[O-])ccn1 ZINC000257298153 278124011 /nfs/dbraw/zinc/12/40/11/278124011.db2.gz RKKMSHIBJCTAKU-ZDUSSCGKSA-N 0 1 277.324 0.939 40 0 CCABMN CCOCc1nnc2n1CCN(C(=O)c1cnc[nH]1)C2 ZINC000096084410 185092936 /nfs/dbraw/zinc/09/29/36/185092936.db2.gz KIWAUXGEHNTYNT-UHFFFAOYSA-N 0 1 276.300 0.194 40 0 CCABMN Cc1cnnn1C[C@@H]1CC[C@H]2[C@@H]1OCCN2CCO ZINC000096250356 349618980 /nfs/dbraw/zinc/61/89/80/349618980.db2.gz ONHNEPGXTGKDHL-RWMBFGLXSA-N 0 1 266.345 0.058 40 0 CCABMN N[C@@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000041030294 260181640 /nfs/dbraw/zinc/18/16/40/260181640.db2.gz ZBVBUBJMJCNASA-SECBINFHSA-N 0 1 265.338 0.559 40 0 CCABMN Cc1nc(N2CCOCC2)cc(N2CCOCC2)n1 ZINC000003157762 347979237 /nfs/dbraw/zinc/97/92/37/347979237.db2.gz VAYHHGOZYVHZFD-UHFFFAOYSA-N 0 1 264.329 0.458 40 0 CCABMN O=C(Nc1ccc2nccnc2c1)[C@@H]1CNCCO1 ZINC000019746253 348068120 /nfs/dbraw/zinc/06/81/20/348068120.db2.gz HDOKTSYLAZSFGD-LBPRGKRZSA-N 0 1 258.281 0.557 40 0 CCABMN CCOC(=O)CN(C#N)c1nc(C)c(C)c(=O)[nH]1 ZINC000026949362 348096995 /nfs/dbraw/zinc/09/69/95/348096995.db2.gz ZNFCKFZRJXCZFT-UHFFFAOYSA-N 0 1 250.258 0.237 40 0 CCABMN Cn1cccc1C(=O)NCC[C@H]1CNCc2ccnn21 ZINC000248143414 352432165 /nfs/dbraw/zinc/43/21/65/352432165.db2.gz REBWLCOZDQSFPG-NSHDSACASA-N 0 1 273.340 0.686 40 0 CCABMN CNC(=O)C[C@@]1(COC)CCCN1C(=O)c1ccn[nH]1 ZINC000585276381 359258180 /nfs/dbraw/zinc/25/81/80/359258180.db2.gz NYJDNKFBRSLYMU-CYBMUJFWSA-N 0 1 280.328 0.167 40 0 CCABMN CN1C[C@@H](CO)CC12CN(C(=O)C1CC=CC1)C2 ZINC000585093901 359245783 /nfs/dbraw/zinc/24/57/83/359245783.db2.gz ODWZXTKHSBSQSG-NSHDSACASA-N 0 1 250.342 0.478 40 0 CCABMN Cc1noc(C)c1CN1CCOC[C@@]2(CC(=O)N(C)C2)C1 ZINC000585104452 359249305 /nfs/dbraw/zinc/24/93/05/359249305.db2.gz NHVQELTUEYZIOR-OAHLLOKOSA-N 0 1 293.367 0.972 40 0 CCABMN CO[C@@H]1CC[C@@H](NC(=O)c2[nH]nc3c2CCC3)[C@H]1O ZINC000257200586 190010665 /nfs/dbraw/zinc/01/06/65/190010665.db2.gz ADYBCRWNKFBJAU-CKYFFXLPSA-N 0 1 265.313 0.167 40 0 CCABMN CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2c(C)noc2C)C1 ZINC000257300997 190029467 /nfs/dbraw/zinc/02/94/67/190029467.db2.gz RWMMYRIWCCIOHV-LLVKDONJSA-N 0 1 294.355 0.041 40 0 CCABMN COCCNC(=O)[C@@H](N)Cc1c[nH]c2ccccc12 ZINC000011754559 388774029 /nfs/dbraw/zinc/77/40/29/388774029.db2.gz PACUYQRXVZHEIY-LBPRGKRZSA-N 0 1 261.325 0.800 40 0 CCABMN C[C@H]1CCc2n[nH]c(C(=O)NCCN3CCCC3=O)c2C1 ZINC000012146897 388778670 /nfs/dbraw/zinc/77/86/70/388778670.db2.gz XQAOJURQENDLQN-JTQLQIEISA-N 0 1 290.367 0.887 40 0 CCABMN O=C(Cn1cc(Br)cn1)N1CCNCC1 ZINC000012394259 388782525 /nfs/dbraw/zinc/78/25/25/388782525.db2.gz WJKNNFVIALXSHN-UHFFFAOYSA-N 0 1 273.134 0.077 40 0 CCABMN CNC(=O)C[C@@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]2O1 ZINC000096215035 389053043 /nfs/dbraw/zinc/05/30/43/389053043.db2.gz UYTVHKKOLRIJKM-MELADBBJSA-N 0 1 275.352 0.807 40 0 CCABMN C[C@H](CN1CCOCC1)N(C)Cc1cc(C(N)=O)cs1 ZINC000279384483 389570174 /nfs/dbraw/zinc/57/01/74/389570174.db2.gz JMVOPTOWPHVIHD-LLVKDONJSA-N 0 1 297.424 1.000 40 0 CCABMN CC(=O)N1C[C@@H]2C[C@@H](O)CN2C2(CN(C3CCCC3)C2)C1 ZINC000514290337 390466243 /nfs/dbraw/zinc/46/62/43/390466243.db2.gz XLZSIHGIZSQQAX-LSDHHAIUSA-N 0 1 293.411 0.281 40 0 biogenic,in-vitro CCABMN CC(C)Cc1c(N)nc(NCCC[C@H]([NH3+])C(=O)[O-])[nH]c1=O ZINC000005423802 170097861 /nfs/dbraw/zinc/09/78/61/170097861.db2.gz BVEJPIWWMOWUNG-VIFPVBQESA-N 0 1 297.359 0.155 40 0 CCABMN CCC/C=c1/[nH]c(=O)/c(=C\c2ccc(OC)cc2)[nH]c1=O ZINC000005781425 170140099 /nfs/dbraw/zinc/14/00/99/170140099.db2.gz ZBENUBPNMSLUBB-RZAQZSPDSA-N 0 1 286.331 0.481 40 0 CCABMN CNc1cc(C)nc([C@@H]2CCCN(CCO)C2)n1 ZINC000072356904 176375995 /nfs/dbraw/zinc/37/59/95/176375995.db2.gz CAORQVBZCFYTPN-LLVKDONJSA-N 0 1 250.346 0.998 40 0 CCABMN CN1C[C@@H](C(=O)N2CCN3CCCC[C@@H]3C2)CC1=O ZINC000226097510 277191764 /nfs/dbraw/zinc/19/17/64/277191764.db2.gz QPKBBDICFQIPDY-NWDGAFQWSA-N 0 1 265.357 0.161 40 0 CCABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cnco1 ZINC000257297214 302330032 /nfs/dbraw/zinc/33/00/32/302330032.db2.gz RGIXZEYAAJOFNI-SECBINFHSA-N 0 1 262.269 0.920 40 0 CCABMN CN(C)Cc1nnc2n1CCN(Cc1cccnc1)CC2 ZINC000096084955 185092320 /nfs/dbraw/zinc/09/23/20/185092320.db2.gz SXPQXRTVFGFEIR-UHFFFAOYSA-N 0 1 286.383 0.793 40 0 CCABMN CC1(C)[C@@H]2CC[C@@](C(=O)N3CCNCC3)(C2)[C@@H]1O ZINC000085385583 179046156 /nfs/dbraw/zinc/04/61/56/179046156.db2.gz YVNWYOLVTQVMRX-JTNHKYCSSA-N 0 1 252.358 0.605 40 0 CCABMN O=C(c1ccn[nH]1)N1CCO[C@@H](C(=O)N2CCCCC2)C1 ZINC000019747287 348069071 /nfs/dbraw/zinc/06/90/71/348069071.db2.gz DKCLOPWDURNNKE-GFCCVEGCSA-N 0 1 292.339 0.263 40 0 CCABMN Cc1cc(CN(C)C(=O)c2cccn3nnnc23)n[nH]1 ZINC000019117440 348057835 /nfs/dbraw/zinc/05/78/35/348057835.db2.gz MLDRUPRSIPKPOM-UHFFFAOYSA-N 0 1 271.284 0.428 40 0 CCABMN O=C1Nc2ccc(Cl)cc2C1=C1C(=O)NC(=O)NC1=O ZINC000039556017 348229953 /nfs/dbraw/zinc/22/99/53/348229953.db2.gz FWONPNFSLBPYLO-UHFFFAOYSA-N 0 1 291.650 0.412 40 0 CCABMN Cc1nc(C[NH+]2CCC(C(N)=O)CC2)ncc1C(=O)[O-] ZINC000217346222 351947178 /nfs/dbraw/zinc/94/71/78/351947178.db2.gz GVUNJOJDLLBVID-UHFFFAOYSA-N 0 1 278.312 0.181 40 0 CCABMN C[C@H]1[C@@H](N)C(=O)N1c1cnn(C[C@@H]2CCCO2)c1 ZINC000225778429 352013876 /nfs/dbraw/zinc/01/38/76/352013876.db2.gz JOLUGHJPRCCJCV-INTQDDNPSA-N 0 1 250.302 0.125 40 0 CCABMN CN(Cc1ccccn1)C(=O)C[C@@H]1CNCc2ccnn21 ZINC000248089797 352431490 /nfs/dbraw/zinc/43/14/90/352431490.db2.gz FFXAMWQPGFMCJR-CQSZACIVSA-N 0 1 285.351 0.971 40 0 CCABMN CN1C[C@H](CO)CC12CN(C(=O)C1=CCCC1)C2 ZINC000585094002 359246588 /nfs/dbraw/zinc/24/65/88/359246588.db2.gz XUAFHUYQQJTWFR-LLVKDONJSA-N 0 1 250.342 0.622 40 0 CCABMN Cc1cc(CCC(=O)[O-])nc([C@H]2CCC[N@@H+]2CCO)n1 ZINC000257264881 190023375 /nfs/dbraw/zinc/02/33/75/190023375.db2.gz LWIXSNRLCULSMJ-GFCCVEGCSA-N 0 1 279.340 0.931 40 0 CCABMN Cc1cc(CCC(=O)[O-])nc([C@H]2CCC[N@H+]2CCO)n1 ZINC000257264881 190023376 /nfs/dbraw/zinc/02/33/76/190023376.db2.gz LWIXSNRLCULSMJ-GFCCVEGCSA-N 0 1 279.340 0.931 40 0 CCABMN Cc1cc(CCC(=O)[O-])nc([C@@H]2CCC[N@@H+]2CCO)n1 ZINC000257264882 190023572 /nfs/dbraw/zinc/02/35/72/190023572.db2.gz LWIXSNRLCULSMJ-LBPRGKRZSA-N 0 1 279.340 0.931 40 0 CCABMN Cc1cc(CCC(=O)[O-])nc([C@@H]2CCC[N@H+]2CCO)n1 ZINC000257264882 190023573 /nfs/dbraw/zinc/02/35/73/190023573.db2.gz LWIXSNRLCULSMJ-LBPRGKRZSA-N 0 1 279.340 0.931 40 0 CCABMN CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cc(F)cc(F)c1 ZINC000257294223 190028613 /nfs/dbraw/zinc/02/86/13/190028613.db2.gz QTCMKSZLVVULAB-NEPJUHHUSA-N 0 1 297.305 0.371 40 0 CCABMN CO[C@@H]1CCC[C@@H](NC(=O)c2[nH]nc3c2CCCC3)[C@H]1O ZINC000257303625 190030251 /nfs/dbraw/zinc/03/02/51/190030251.db2.gz SHYYSUIMMGKQSJ-YRGRVCCFSA-N 0 1 293.367 0.947 40 0 CCABMN COC[C@@H]1Cn2nccc2CN([C@H]2CCOC2)C1 ZINC000107210510 285312784 /nfs/dbraw/zinc/31/27/84/285312784.db2.gz HWRFGNBLUMGMOQ-AAEUAGOBSA-N 0 1 251.330 0.750 40 0 CCABMN CN(C)C(=O)CN1CC[C@H](O)[C@@H]1Cc1ccccc1 ZINC000096200368 256821389 /nfs/dbraw/zinc/82/13/89/256821389.db2.gz MSTZNOJNPHMEEY-KBPBESRZSA-N 0 1 262.353 0.753 40 0 CCABMN CS(=O)(=O)N1CCn2cc(CN3CCCC3)nc2C1 ZINC000096197247 389050186 /nfs/dbraw/zinc/05/01/86/389050186.db2.gz GGMSGKZPKJABII-UHFFFAOYSA-N 0 1 284.385 0.254 40 0 CCABMN C[C@H]1NC(=O)COC12CCN(Cc1ccccn1)CC2 ZINC000096201478 389051715 /nfs/dbraw/zinc/05/17/15/389051715.db2.gz VKWSRTMYGNEZFM-GFCCVEGCSA-N 0 1 275.352 0.951 40 0 CCABMN CN(C)CC(=O)N1CC[C@@]2(C1)c1ccccc1N(C)C2=O ZINC000096244809 389056570 /nfs/dbraw/zinc/05/65/70/389056570.db2.gz LVHWWVXQIVGTII-MRXNPFEDSA-N 0 1 287.363 0.695 40 0 CCABMN CN1C(=O)C2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]2C1=O ZINC000104218397 389080959 /nfs/dbraw/zinc/08/09/59/389080959.db2.gz WJVJWKWNMFUIGX-CMPLNLGQSA-N 0 1 286.287 0.177 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@H]1N ZINC000242688433 389202886 /nfs/dbraw/zinc/20/28/86/389202886.db2.gz VQAXZCGZMYPFEV-WOPDTQHZSA-N 0 1 255.339 0.923 40 0 CCABMN CCN(CC)C(=O)CN1CCC[N@H+]([C@@H](C)C(=O)[O-])CC1 ZINC000262153011 389282337 /nfs/dbraw/zinc/28/23/37/389282337.db2.gz ABTQTMIPVKHVBZ-LBPRGKRZSA-N 0 1 285.388 0.336 40 0 CCABMN COc1ccc2c(c1)c(=O)cc(C)n2Cc1nn[nH]n1 ZINC000040175749 174201720 /nfs/dbraw/zinc/20/17/20/174201720.db2.gz HFEGGLMLRYGUJO-UHFFFAOYSA-N 0 1 271.280 0.880 40 0 CCABMN Cn1cc(C(=O)N2CCC[C@@H]2c2cc(CCO)[nH]n2)cn1 ZINC000072386018 176391150 /nfs/dbraw/zinc/39/11/50/176391150.db2.gz PABHZSJKXBDKRF-CYBMUJFWSA-N 0 1 289.339 0.655 40 0 CCABMN NC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)C1CCOCC1 ZINC000072388663 176393477 /nfs/dbraw/zinc/39/34/77/176393477.db2.gz UWNKJCQYDIXMLQ-NSHDSACASA-N 0 1 292.339 0.599 40 0 CCABMN C[C@@]1(C(=O)NC2Cc3ccccc3C2)CNCCO1 ZINC000257291877 279153036 /nfs/dbraw/zinc/15/30/36/279153036.db2.gz QJAHFASWHZUGPA-HNNXBMFYSA-N 0 1 260.337 0.649 40 0 CCABMN Nc1ncnc2[nH]c(I)nc21 ZINC000004823831 295375251 /nfs/dbraw/zinc/37/52/51/295375251.db2.gz XUMSFQKCBNKNCE-UHFFFAOYSA-N 0 1 261.026 0.540 40 0 CCABMN Cc1csc(CCNC(=O)[C@H]2CNCCO2)n1 ZINC000019746422 348068630 /nfs/dbraw/zinc/06/86/30/348068630.db2.gz UWJAFEILFMGZBP-SECBINFHSA-N 0 1 255.343 0.099 40 0 CCABMN CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)CO ZINC000218421996 351958374 /nfs/dbraw/zinc/95/83/74/351958374.db2.gz MCLNCOFIIYRDIX-VWYCJHECSA-N 0 1 275.757 0.540 40 0 CCABMN CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CO ZINC000218492297 351958834 /nfs/dbraw/zinc/95/88/34/351958834.db2.gz YCFCQWGIZJQVDB-VWYCJHECSA-N 0 1 259.302 0.026 40 0 CCABMN C[NH+]1CCN(c2nn(-c3ccccc3)nc2C(=O)[O-])CC1 ZINC000256046259 352547135 /nfs/dbraw/zinc/54/71/35/352547135.db2.gz DUKNUVKFGXFTTC-UHFFFAOYSA-N 0 1 287.323 0.717 40 0 CCABMN O=C(NCC(F)F)[C@@H]1CN(c2ccc(F)cc2)CCN1 ZINC000257212214 352552216 /nfs/dbraw/zinc/55/22/16/352552216.db2.gz CCJVCXWVUNXEQZ-NSHDSACASA-N 0 1 287.285 0.985 40 0 CCABMN CNC(=O)c1cc(C)ccc1NS(=O)(=O)N1CCC1 ZINC000408066930 357899366 /nfs/dbraw/zinc/89/93/66/357899366.db2.gz GURHNFLOFGMJTH-UHFFFAOYSA-N 0 1 283.353 0.717 40 0 CCABMN CNC(=O)C[C@]1(COC)CCCN1C(=O)c1ccn[nH]1 ZINC000585276389 359258452 /nfs/dbraw/zinc/25/84/52/359258452.db2.gz NYJDNKFBRSLYMU-ZDUSSCGKSA-N 0 1 280.328 0.167 40 0 CCABMN CNC(=O)[C@]1(C)CN(C(=O)CN2CCC(C)CC2)CCO1 ZINC000257296844 283462554 /nfs/dbraw/zinc/46/25/54/283462554.db2.gz REOZDZAMASYNKO-HNNXBMFYSA-N 0 1 297.399 0.082 40 0 CCABMN Cc1ccsc1C(=O)N1CCN(C)C[C@@H](C(N)=O)C1 ZINC000257206392 190011547 /nfs/dbraw/zinc/01/15/47/190011547.db2.gz BDEMGRXDEOZVFK-SNVBAGLBSA-N 0 1 281.381 0.546 40 0 CCABMN COc1cccc(O[C@H]2CC[N@@H+](CC(=O)[O-])CC[C@@H]2O)c1 ZINC000257223786 190014508 /nfs/dbraw/zinc/01/45/08/190014508.db2.gz DYVNNHMCDXVROS-KBPBESRZSA-N 0 1 295.335 0.984 40 0 CCABMN CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ncccc2C)C1 ZINC000257258549 190021458 /nfs/dbraw/zinc/02/14/58/190021458.db2.gz KUMCUMUGJHEZDW-GFCCVEGCSA-N 0 1 290.367 0.140 40 0 CCABMN CCn1cc(CN2CC[C@H](O)[C@@H](NC(C)=O)CC2)c(C)n1 ZINC000257258813 190021754 /nfs/dbraw/zinc/02/17/54/190021754.db2.gz KVQUBYJIORUCFR-GJZGRUSLSA-N 0 1 294.399 0.673 40 0 CCABMN Cc1nccc([C@H]2CN(C(=O)c3ccn[nH]3)CCO2)n1 ZINC000257288821 190027329 /nfs/dbraw/zinc/02/73/29/190027329.db2.gz PVVYGYWBSMXNIQ-GFCCVEGCSA-N 0 1 273.296 0.722 40 0 CCABMN O=S(=O)(C1CCCC1)N1C[C@@H](O)[C@H](N2CCCC2)C1 ZINC000257289574 190027900 /nfs/dbraw/zinc/02/79/00/190027900.db2.gz PZGWRNIHYRBMHU-CHWSQXEVSA-N 0 1 288.413 0.400 40 0 CCABMN CNC(=O)[C@H]1CN(C)CCN(C(=O)c2c(C)noc2C)C1 ZINC000257300998 190029153 /nfs/dbraw/zinc/02/91/53/190029153.db2.gz RWMMYRIWCCIOHV-NSHDSACASA-N 0 1 294.355 0.041 40 0 CCABMN CC(=O)N1CCc2nc([C@@H]3CCCN(C)C3)nc(N)c2C1 ZINC000257304878 190030381 /nfs/dbraw/zinc/03/03/81/190030381.db2.gz SNMPTBUATAHVCL-LLVKDONJSA-N 0 1 289.383 0.773 40 0 CCABMN O=C(NCCc1nc(-c2cccnc2)n[nH]1)C1CC1 ZINC000012114786 388778222 /nfs/dbraw/zinc/77/82/22/388778222.db2.gz RSHVLCZGVVXQAF-UHFFFAOYSA-N 0 1 257.297 0.935 40 0 CCABMN O=C(NCCc1n[nH]c(-c2cccnc2)n1)C1CC1 ZINC000012114786 388778224 /nfs/dbraw/zinc/77/82/24/388778224.db2.gz RSHVLCZGVVXQAF-UHFFFAOYSA-N 0 1 257.297 0.935 40 0 CCABMN CC(=O)N1CCN(c2ccc(C(=O)[O-])c(C)[nH+]2)CC1 ZINC000072224771 388960948 /nfs/dbraw/zinc/96/09/48/388960948.db2.gz CHWYYASNGFNKPL-UHFFFAOYSA-N 0 1 263.297 0.757 40 0 CCABMN c1csc(CNC[C@@H]2Cn3nncc3CO2)n1 ZINC000096199121 389050804 /nfs/dbraw/zinc/05/08/04/389050804.db2.gz KZGJHGMONYSVOG-SECBINFHSA-N 0 1 251.315 0.423 40 0 CCABMN COc1nn(C)c2c1CCCN(C(=O)c1ccn[nH]1)C2 ZINC000096254437 389057134 /nfs/dbraw/zinc/05/71/34/389057134.db2.gz IILBDALYPGGCOM-UHFFFAOYSA-N 0 1 275.312 0.740 40 0 CCABMN CNc1cc(C)nc([C@H]2CCCN(CCO)C2)n1 ZINC000072356905 176376303 /nfs/dbraw/zinc/37/63/03/176376303.db2.gz CAORQVBZCFYTPN-NSHDSACASA-N 0 1 250.346 0.998 40 0 CCABMN CN1C(=O)CC[C@H]1C(=O)NCc1nc2ccc(F)cc2[nH]1 ZINC000187369754 544782315 /nfs/dbraw/zinc/78/23/15/544782315.db2.gz CJUJZSCVKOSXCV-NSHDSACASA-N 0 1 290.298 0.939 40 0 CCABMN O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@@H]1O)OCO5 ZINC000021992900 275052756 /nfs/dbraw/zinc/05/27/56/275052756.db2.gz XGVJWXAYKUHDOO-MSQAHXEGSA-N 0 1 287.315 0.749 40 0 biogenic,in-vitro CCABMN Cc1nnc([C@@]23CCO[C@@H]2CCN(C(=O)CN(C)C)C3)o1 ZINC000097953371 230388193 /nfs/dbraw/zinc/38/81/93/230388193.db2.gz BJKGVNDKZVDIBM-BXUZGUMPSA-N 0 1 294.355 0.199 40 0 CCABMN COCCN1CC[C@]12CCN(C(=O)c1nccn1C)C2 ZINC000096075967 185089376 /nfs/dbraw/zinc/08/93/76/185089376.db2.gz VEOYDHOTZJJSCP-AWEZNQCLSA-N 0 1 278.356 0.357 40 0 CCABMN CCS(=O)(=O)N1C[C@H]2CN(Cc3ccncc3)C[C@H]2C1 ZINC000096080796 185090943 /nfs/dbraw/zinc/09/09/43/185090943.db2.gz OBSSKCVEWWRLFB-OKILXGFUSA-N 0 1 295.408 0.795 40 0 CCABMN OCCN1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@H]21 ZINC000096250109 349619250 /nfs/dbraw/zinc/61/92/50/349619250.db2.gz IFKVWHPOBKNRLY-JHJVBQTASA-N 0 1 279.340 0.327 40 0 CCABMN COC(=O)C1=C(O)[C@@H]2C[C@@H](C(=O)OC)C(=O)[C@H](C1)C2 ZINC000012656246 348020771 /nfs/dbraw/zinc/02/07/71/348020771.db2.gz NVJWINZXUQDIDN-XSPKLOCKSA-N 0 1 268.265 0.133 40 0 CCABMN CCN1CCN(CC(=O)Nc2cc(C)on2)CC1 ZINC000019528159 348064537 /nfs/dbraw/zinc/06/45/37/348064537.db2.gz FPQJFGAWHCQCMF-UHFFFAOYSA-N 0 1 252.318 0.559 40 0 CCABMN CN1CCN(CCNC(=O)c2ccnc(Cl)c2)CC1 ZINC000037980524 348220682 /nfs/dbraw/zinc/22/06/82/348220682.db2.gz QGFJLWXKYCGGNE-UHFFFAOYSA-N 0 1 282.775 0.712 40 0 CCABMN COCCN1CCO[C@H]2CCN(Cc3cnn(C)c3)C[C@@H]21 ZINC000108532659 186222362 /nfs/dbraw/zinc/22/23/62/186222362.db2.gz IDQXHPYMYTXQTF-GJZGRUSLSA-N 0 1 294.399 0.342 40 0 CCABMN Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 ZINC000218387558 351958382 /nfs/dbraw/zinc/95/83/82/351958382.db2.gz VPGRLJSUJARDSN-QJPTWQEYSA-N 0 1 255.339 0.195 40 0 CCABMN CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CO ZINC000218497891 351959203 /nfs/dbraw/zinc/95/92/03/351959203.db2.gz XMJWYDCUERUNGV-VWYCJHECSA-N 0 1 259.302 0.026 40 0 CCABMN C[C@H]1[C@H](N)C(=O)N1c1cnn(C[C@@H]2CCCO2)c1 ZINC000225778470 352013973 /nfs/dbraw/zinc/01/39/73/352013973.db2.gz JOLUGHJPRCCJCV-LSJOCFKGSA-N 0 1 250.302 0.125 40 0 CCABMN COCC[C@H]1CO[C@H]2CN(CC(=O)N3CCCC3)C[C@@H]12 ZINC000306136432 354172734 /nfs/dbraw/zinc/17/27/34/354172734.db2.gz PTBMNIHTJIQWLN-IHRRRGAJSA-N 0 1 282.384 0.592 40 0 CCABMN COCC(=O)N1CC2(C1)C[C@H](COCC1CC1)CCN2C ZINC000306128122 354172904 /nfs/dbraw/zinc/17/29/04/354172904.db2.gz GQPUQOBXFYKACV-CQSZACIVSA-N 0 1 296.411 0.982 40 0 CCABMN Cc1ccc(CN2CCC[C@](O)(CCC(N)=O)C2)cn1 ZINC000585277836 359259256 /nfs/dbraw/zinc/25/92/56/359259256.db2.gz YJXGCCIWFJDPEN-HNNXBMFYSA-N 0 1 277.368 0.982 40 0 CCABMN Cc1ccc(OC[C@]2(O)CC[N@@H+](CC(=O)[O-])C2)cc1 ZINC000585268897 359255205 /nfs/dbraw/zinc/25/52/05/359255205.db2.gz CXRIBVJTMMRLOO-AWEZNQCLSA-N 0 1 265.309 0.895 40 0 CCABMN CNc1nc([C@@H]2CCCN2C(C)=O)nc2c1CNCC2 ZINC000257197500 190009957 /nfs/dbraw/zinc/00/99/57/190009957.db2.gz BHPSOJABWXJVEJ-LBPRGKRZSA-N 0 1 275.356 0.847 40 0 CCABMN Cc1cn[nH]c1C[C@@H]1CCCN(S(=O)(=O)N(C)C)C1 ZINC000257202116 190010667 /nfs/dbraw/zinc/01/06/67/190010667.db2.gz AKNQJKUIULDNQV-NSHDSACASA-N 0 1 286.401 0.779 40 0 CCABMN CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ncccc2C)C1 ZINC000257258550 190021647 /nfs/dbraw/zinc/02/16/47/190021647.db2.gz KUMCUMUGJHEZDW-LBPRGKRZSA-N 0 1 290.367 0.140 40 0 CCABMN C[C@]1(O)C[N@@H+](CC(=O)[O-])CC[C@@H]1Oc1ccccc1 ZINC000257263359 190022520 /nfs/dbraw/zinc/02/25/20/190022520.db2.gz LPMXVXFTMAIEDA-JSGCOSHPSA-N 0 1 265.309 0.975 40 0 CCABMN O=c1[nH]c2c([nH]c(=O)[nH]c2=O)n1-c1ccccc1Cl ZINC000001562346 285197757 /nfs/dbraw/zinc/19/77/57/285197757.db2.gz RGIOLRJJEJLBHC-UHFFFAOYSA-N 0 1 278.655 0.349 40 0 CCABMN CO[C@@H]1CN(C(=O)CCc2cnc[nH]2)C[C@@H]1OC ZINC000281487672 195261767 /nfs/dbraw/zinc/26/17/67/195261767.db2.gz FJRHFXGZRWQQBK-PHIMTYICSA-N 0 1 253.302 0.215 40 0 CCABMN CS(=O)(=O)N1C[C@H]2CN(Cc3ccccn3)C[C@H]2C1 ZINC000096161646 256813546 /nfs/dbraw/zinc/81/35/46/256813546.db2.gz CTNGMLNCMFQESP-TXEJJXNPSA-N 0 1 281.381 0.405 40 0 CCABMN C/C=c1\[nH]c(=O)/c(=C\c2ccc(Cl)cc2)[nH]c1=O ZINC000001566980 388754758 /nfs/dbraw/zinc/75/47/58/388754758.db2.gz KBGSYULESPNNHJ-IOVOJMICSA-N 0 1 262.696 0.346 40 0 CCABMN C/C=c1/[nH]c(=O)/c(=C\C=C/c2ccccc2)[nH]c1=O ZINC000005566373 170114191 /nfs/dbraw/zinc/11/41/91/170114191.db2.gz HVBJJEXHVVYKLJ-SYFMVJAASA-N 0 1 254.289 0.358 40 0 CCABMN C[C@H]1CCC[C@@H]1OC[C@H](O)CN1CCN(C)CC1 ZINC000022823084 171399821 /nfs/dbraw/zinc/39/98/21/171399821.db2.gz IPEVRAKFVVFBAI-MJBXVCDLSA-N 0 1 256.390 0.800 40 0 CCABMN C[C@@H](NC(=O)OCc1ccccc1)C(=O)N1CCNCC1 ZINC000038580756 174147814 /nfs/dbraw/zinc/14/78/14/174147814.db2.gz UPVXCRJPOABYLO-GFCCVEGCSA-N 0 1 291.351 0.733 40 0 CCABMN CN(C)c1cc(CC2CCN(CC(N)=O)CC2)ncn1 ZINC000072363755 176378434 /nfs/dbraw/zinc/37/84/34/176378434.db2.gz CAMQURDIXVRVCL-UHFFFAOYSA-N 0 1 277.372 0.282 40 0 CCABMN Cn1cc(CN2CCC[C@H]2CCNS(C)(=O)=O)cn1 ZINC000072367999 176382768 /nfs/dbraw/zinc/38/27/68/176382768.db2.gz FAUUTJQLKVLIPC-LBPRGKRZSA-N 0 1 286.401 0.324 40 0 CCABMN O=C([O-])[C@H]1CCC[N@@H+]1C[C@@H](O)COc1ccccc1 ZINC000005604081 260018695 /nfs/dbraw/zinc/01/86/95/260018695.db2.gz LGSWAXAARQWUCZ-DGCLKSJQSA-N 0 1 265.309 0.975 40 0 CCABMN COCCN1CC[C@H]2C[C@@H](C(=O)N3CCCCO3)O[C@@H]2C1 ZINC000096043124 277227404 /nfs/dbraw/zinc/22/74/04/277227404.db2.gz WCVGSEHQKNANOW-MELADBBJSA-N 0 1 298.383 0.666 40 0 CCABMN CCS(=O)(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@H]2C1 ZINC000096053773 185073896 /nfs/dbraw/zinc/07/38/96/185073896.db2.gz LRTZUDFKSIWYMG-OKILXGFUSA-N 0 1 295.408 0.795 40 0 CCABMN COC(=O)c1ccc(N2C(=O)C[C@H](NC3CC3)C2=O)cc1 ZINC000102405680 349678067 /nfs/dbraw/zinc/67/80/67/349678067.db2.gz CQUQISMAJIIXNI-LBPRGKRZSA-N 0 1 288.303 0.857 40 0 CCABMN C/C=c1\[nH]c(=O)/c(=C/C=C\c2ccccc2)[nH]c1=O ZINC000104203204 349711907 /nfs/dbraw/zinc/71/19/07/349711907.db2.gz HVBJJEXHVVYKLJ-CLDZUWJLSA-N 0 1 254.289 0.358 40 0 CCABMN CN1C(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)C2C1=O ZINC000104218382 349712671 /nfs/dbraw/zinc/71/26/71/349712671.db2.gz ZECOXEFEVWPVJI-CMPLNLGQSA-N 0 1 286.287 0.177 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)CO ZINC000218086790 351953967 /nfs/dbraw/zinc/95/39/67/351953967.db2.gz FOMFHAUXNVGRLJ-AVGNSLFASA-N 0 1 285.365 0.286 40 0 CCABMN CS(=O)(=O)N1C[C@H]2CN(Cc3ccccn3)C[C@@H]2C1 ZINC000247495105 352418295 /nfs/dbraw/zinc/41/82/95/352418295.db2.gz CTNGMLNCMFQESP-VXGBXAGGSA-N 0 1 281.381 0.405 40 0 CCABMN CN1C[C@H]2OC[C@H](CNS(=O)(=O)c3ccccc3)[C@H]2C1 ZINC000306140195 354172889 /nfs/dbraw/zinc/17/28/89/354172889.db2.gz UMOFSASTUIDEIM-IACUBPJLSA-N 0 1 296.392 0.542 40 0 CCABMN OCCNc1nc(NC[C@@H]2CCCO2)cc(C2CC2)n1 ZINC000329070664 354252118 /nfs/dbraw/zinc/25/21/18/354252118.db2.gz ZJIGRKSBWJZIGD-NSHDSACASA-N 0 1 278.356 0.193 40 0 CCABMN CC(C)Nc1cc(C2CC2)nc(N[C@@H](C)CO)n1 ZINC000328998682 202146328 /nfs/dbraw/zinc/14/63/28/202146328.db2.gz JULAEPOSSXVGDI-VIFPVBQESA-N 0 1 250.346 0.811 40 0 CCABMN C[C@H](CO)Nc1nc(NCc2cccnc2)cc(C2CC2)n1 ZINC000329025629 202157141 /nfs/dbraw/zinc/15/71/41/202157141.db2.gz PGTQUHXPDGWIHT-LLVKDONJSA-N 0 1 299.378 0.998 40 0 CCABMN Cc1cc(CN2Cc3ccnn3CC[C@@H]2CO)n[nH]1 ZINC000585097378 359248520 /nfs/dbraw/zinc/24/85/20/359248520.db2.gz KMVKVXIUBTWHAI-CYBMUJFWSA-N 0 1 261.329 0.681 40 0 CCABMN Cc1cc(CN2CCC[C@@]3(CN(C)C3=O)C2)n(C)n1 ZINC000585099456 359249061 /nfs/dbraw/zinc/24/90/61/359249061.db2.gz LDLFHRRTVXJIGX-CQSZACIVSA-N 0 1 262.357 0.783 40 0 CCABMN COc1cccc(F)c1CNC[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585285448 359260843 /nfs/dbraw/zinc/26/08/43/359260843.db2.gz DFCVKHNNKJOASQ-IUPBHXKESA-N 0 1 285.315 0.292 40 0 CCABMN CO[C@H]1CCN(CC(=O)N2CCCC2)C[C@@]12CCCO2 ZINC000257269483 190023804 /nfs/dbraw/zinc/02/38/04/190023804.db2.gz MQERDZOSACEHNG-ZFWWWQNUSA-N 0 1 282.384 0.879 40 0 CCABMN CCc1nc(-c2cncnc2[C@H]2CNCCO2)no1 ZINC000257263810 190022649 /nfs/dbraw/zinc/02/26/49/190022649.db2.gz LROHFNDNINKPOC-SECBINFHSA-N 0 1 261.285 0.750 40 0 CCABMN NC(=O)CN1CCC2(CO[C@H](Cc3cnccn3)C2)CC1 ZINC000257313807 190031719 /nfs/dbraw/zinc/03/17/19/190031719.db2.gz UUFNCAUNJFPSSD-CYBMUJFWSA-N 0 1 290.367 0.376 40 0 CCABMN CC(=O)N(C[C@@H]1CCC[N@@H+](CC(=O)[O-])C1)C1CC1 ZINC000079418401 388997131 /nfs/dbraw/zinc/99/71/31/388997131.db2.gz JMWMRETXJCCKGI-LLVKDONJSA-N 0 1 254.330 0.794 40 0 CCABMN COC[C@H]1Cn2nccc2CN(C[C@@H]2CCOC2)C1 ZINC000096188919 389048823 /nfs/dbraw/zinc/04/88/23/389048823.db2.gz OSTVAZKKONMAIS-QWHCGFSZSA-N 0 1 265.357 0.998 40 0 CCABMN O=C([O-])C[N@H+]1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@@H]21 ZINC000096250107 389056805 /nfs/dbraw/zinc/05/68/05/389056805.db2.gz SZOQXYYGRFYPCR-NTZNESFSSA-N 0 1 293.323 0.419 40 0 CCABMN CCOC[C@]12CCCO[C@@H]1CCN(C(=O)CN(C)C)C2 ZINC000096039435 389043607 /nfs/dbraw/zinc/04/36/07/389043607.db2.gz HSAVIPQNBWKMQR-UKRRQHHQSA-N 0 1 284.400 0.982 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)CO ZINC000242495499 389201967 /nfs/dbraw/zinc/20/19/67/389201967.db2.gz GFONSLHUPCCHSF-QJPTWQEYSA-N 0 1 289.784 0.930 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(N)CO ZINC000242723047 389202758 /nfs/dbraw/zinc/20/27/58/389202758.db2.gz YCFCQWGIZJQVDB-HBNTYKKESA-N 0 1 259.302 0.026 40 0 CCABMN Nc1nc(S(=O)(=O)Cc2ccccc2F)n[nH]1 ZINC000008015681 170313839 /nfs/dbraw/zinc/31/38/39/170313839.db2.gz ZWAZHTFVWCCHRH-UHFFFAOYSA-N 0 1 256.262 0.500 40 0 CCABMN Cc1cn[nH]c1[C@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1 ZINC000072386285 176391657 /nfs/dbraw/zinc/39/16/57/176391657.db2.gz MPOAHRDSZNNMQW-VIFPVBQESA-N 0 1 281.341 0.619 40 0 CCABMN O=C(c1cscn1)N1CCC2(CN(CCO)C2)C1 ZINC000096070945 185087391 /nfs/dbraw/zinc/08/73/91/185087391.db2.gz FMKGVYXWEKYTSO-UHFFFAOYSA-N 0 1 267.354 0.283 40 0 CCABMN CC1(C)[C@H]2CC[C@]1(C(=O)N1CCNCC1)[C@H](O)C2 ZINC000085385763 349333026 /nfs/dbraw/zinc/33/30/26/349333026.db2.gz UHJMLYDSMGHPOM-MISXGVKJSA-N 0 1 252.358 0.605 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218149900 351955254 /nfs/dbraw/zinc/95/52/54/351955254.db2.gz BWXFFAYEROOJEF-SDDRHHMPSA-N 0 1 269.322 0.643 40 0 CCABMN O=C(NC1(c2ccccc2)CCOCC1)[C@H]1CNCCO1 ZINC000257198164 352551937 /nfs/dbraw/zinc/55/19/37/352551937.db2.gz VCWITYSTSYCNFE-CQSZACIVSA-N 0 1 290.363 0.797 40 0 CCABMN CCCn1ccnc1CNC[C@@H]1COC[C@@H](OC)[C@H]1O ZINC000585286064 359260306 /nfs/dbraw/zinc/26/03/06/359260306.db2.gz INOFJULEWGHWGS-BZPMIXESSA-N 0 1 283.372 0.405 40 0 CCABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)CN2CCCC2=O)C1 ZINC000257267974 190024029 /nfs/dbraw/zinc/02/40/29/190024029.db2.gz MJTAAEOLEIXQBV-NSHDSACASA-N 0 1 276.340 0.656 40 0 CCABMN c1ncc(CN2CCOC[C@H](Cc3cnccn3)C2)[nH]1 ZINC000072388203 176393395 /nfs/dbraw/zinc/39/33/95/176393395.db2.gz FWLYDIYEADAAIW-GFCCVEGCSA-N 0 1 273.340 0.891 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(N)CO ZINC000218027202 273710999 /nfs/dbraw/zinc/71/09/99/273710999.db2.gz ZDPQEINZCNRYAS-UTUOFQBUSA-N 0 1 255.339 0.277 40 0 CCABMN Cc1c(C(=O)N2CCNC[C@H]2c2ccccc2)nnn1C ZINC000333246112 280208030 /nfs/dbraw/zinc/20/80/30/280208030.db2.gz FTSGAKSPYSYKSY-ZDUSSCGKSA-N 0 1 285.351 0.910 40 0 CCABMN N[C@@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)c1ccccc1 ZINC000082042142 177918317 /nfs/dbraw/zinc/91/83/17/177918317.db2.gz VKWZAYTYTKGHJY-QWRGUYRKSA-N 0 1 250.298 0.779 40 0 CCABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccn2)O1 ZINC000096041082 185069319 /nfs/dbraw/zinc/06/93/19/185069319.db2.gz MTRCDZFYURJQBJ-MGPQQGTHSA-N 0 1 275.352 0.950 40 0 CCABMN CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccccn3)C[C@H]2N1C ZINC000096054210 185076025 /nfs/dbraw/zinc/07/60/25/185076025.db2.gz IAENTPUUCYNSCK-FPMFFAJLSA-N 0 1 274.368 0.332 40 0 CCABMN Cn1cc(CN2CCC[C@]3(C(=O)[O-])C[N@@H+](C)C[C@@H]3C2)cn1 ZINC000096064204 185084021 /nfs/dbraw/zinc/08/40/21/185084021.db2.gz ACXBESSMOGXCRG-HIFRSBDPSA-N 0 1 292.383 0.649 40 0 CCABMN Cc1nnc([C@]23COC[C@H]2CN(Cc2cnn(C)c2)C3)o1 ZINC000096110104 185101690 /nfs/dbraw/zinc/10/16/90/185101690.db2.gz WHIBGPPZODCQEA-TZMCWYRMSA-N 0 1 289.339 0.512 40 0 CCABMN CCC/C=c1\[nH]c(=O)/c(=C/c2ccc(OC)cc2)[nH]c1=O ZINC000104203192 349712132 /nfs/dbraw/zinc/71/21/32/349712132.db2.gz ZBENUBPNMSLUBB-NNNHSZQXSA-N 0 1 286.331 0.481 40 0 CCABMN CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@@H](C)O1 ZINC000005722919 348002628 /nfs/dbraw/zinc/00/26/28/348002628.db2.gz XMAFQPWDTCGCJH-ZOQUXTDFSA-N 0 1 299.245 0.747 40 0 CCABMN CCc1c(COC)nc(N2CCN(C)CC2)[nH]c1=O ZINC000022448391 348082527 /nfs/dbraw/zinc/08/25/27/348082527.db2.gz CDIZMXGAUYNOEG-UHFFFAOYSA-N 0 1 266.345 0.231 40 0 CCABMN N[C@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218003041 351952347 /nfs/dbraw/zinc/95/23/47/351952347.db2.gz HGEDWJUOQXQQMS-ZJUUUORDSA-N 0 1 261.730 0.576 40 0 CCABMN C[C@H]1c2ncc(CCOCC(=O)N(C)C)n2CCN1C ZINC000585096986 359248438 /nfs/dbraw/zinc/24/84/38/359248438.db2.gz DFRIKUZIFJWVNN-NSHDSACASA-N 0 1 280.372 0.537 40 0 CCABMN CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2cccc(C)n2)C1 ZINC000585178745 359255053 /nfs/dbraw/zinc/25/50/53/359255053.db2.gz TYJCFVQXPOMRHY-GFCCVEGCSA-N 0 1 290.367 0.140 40 0 CCABMN CNC(=O)CC[C@@]1(O)CCCN(Cc2cnc[nH]2)C1 ZINC000585275268 359256532 /nfs/dbraw/zinc/25/65/32/359256532.db2.gz BNKGGFUYCPKKGF-ZDUSSCGKSA-N 0 1 266.345 0.263 40 0 CCABMN CNC(=O)CC[C@@]1(OC)CCCN(C(=O)c2cnc[nH]2)C1 ZINC000585275587 359256602 /nfs/dbraw/zinc/25/66/02/359256602.db2.gz HBJYQSOFWIWFDO-AWEZNQCLSA-N 0 1 294.355 0.557 40 0 CCABMN Cc1ccccc1C[C@@]1(CO)CN(CCC(N)=O)CCO1 ZINC000585275441 359256782 /nfs/dbraw/zinc/25/67/82/359256782.db2.gz DZCWBJDKAKSZRT-INIZCTEOSA-N 0 1 292.379 0.476 40 0 CCABMN Cc1ccnc([C@H]2CN(C(=O)c3ccn[nH]3)CCO2)n1 ZINC000257237989 190018160 /nfs/dbraw/zinc/01/81/60/190018160.db2.gz HJCWXHRVYJCOMM-LLVKDONJSA-N 0 1 273.296 0.722 40 0 CCABMN Cc1cc(=O)[nH]c([C@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257269952 190024086 /nfs/dbraw/zinc/02/40/86/190024086.db2.gz MSCYRGYUQDYPLR-LLVKDONJSA-N 0 1 275.312 0.787 40 0 CCABMN COc1ccccc1[C@@H]1C[N@@H+](CC(=O)[O-])CCN1C(C)=O ZINC000257310626 190032320 /nfs/dbraw/zinc/03/23/20/190032320.db2.gz UFXOKHMGAXMURH-ZDUSSCGKSA-N 0 1 292.335 0.985 40 0 CCABMN Cc1nc2c(ncnc2NCCN2CCOCC2)[nH]1 ZINC000041121344 388861771 /nfs/dbraw/zinc/86/17/71/388861771.db2.gz UTFOZWPBZMVXFS-UHFFFAOYSA-N 0 1 262.317 0.405 40 0 CCABMN Cc1nc([C@H]2CNCCO2)cc(N2CCOCC2)n1 ZINC000072386613 388961512 /nfs/dbraw/zinc/96/15/12/388961512.db2.gz SZOGGPSCAFVRAJ-GFCCVEGCSA-N 0 1 264.329 0.283 40 0 CCABMN O=C(N[C@@H]1CCN(CCO)C1)OCc1ccccc1 ZINC000079410848 388996031 /nfs/dbraw/zinc/99/60/31/388996031.db2.gz CHYMMDHDBBUODY-CYBMUJFWSA-N 0 1 264.325 0.979 40 0 CCABMN COC[C@H]1Cn2nccc2CN([C@@H]2CCOC2)C1 ZINC000096188921 389049238 /nfs/dbraw/zinc/04/92/38/389049238.db2.gz HWRFGNBLUMGMOQ-DGCLKSJQSA-N 0 1 251.330 0.750 40 0 CCABMN CCO[C@@H]1C[C@H]2CN(c3nncs3)CCN2C1 ZINC000096249532 389056954 /nfs/dbraw/zinc/05/69/54/389056954.db2.gz VIOHJBUAOSXHEH-VHSXEESVSA-N 0 1 254.359 0.838 40 0 CCABMN CS(=O)(=O)N1C[C@H]2c3ccccc3CN[C@@H]2C1 ZINC000096268938 389058675 /nfs/dbraw/zinc/05/86/75/389058675.db2.gz WPUNEYDAGRBWAM-NWDGAFQWSA-N 0 1 252.339 0.517 40 0 CCABMN CCS(=O)(=O)[C@@H](CO)[C@H](N)c1ccccc1C ZINC000096525253 389064558 /nfs/dbraw/zinc/06/45/58/389064558.db2.gz GIVJOZGVHNWQCA-NWDGAFQWSA-N 0 1 257.355 0.790 40 0 CCABMN Cc1cncnc1C1CCN([C@H]2COC[C@@H]2O)CC1 ZINC000257224769 389269133 /nfs/dbraw/zinc/26/91/33/389269133.db2.gz FDHBXVFQUOCFNN-STQMWFEESA-N 0 1 263.341 0.724 40 0 CCABMN CCN(CC)C(=O)CN1CCC[N@H+]([C@H](C)C(=O)[O-])CC1 ZINC000262153008 389282396 /nfs/dbraw/zinc/28/23/96/389282396.db2.gz ABTQTMIPVKHVBZ-GFCCVEGCSA-N 0 1 285.388 0.336 40 0 CCABMN CN1CC2(C1)CN(Cc1cccnc1)C[C@@H]1C[C@@H](O)CN12 ZINC000514290129 390465853 /nfs/dbraw/zinc/46/58/53/390465853.db2.gz UCYZRIQLTCZNJX-LSDHHAIUSA-N 0 1 288.395 0.017 40 0 biogenic,in-vitro CCABMN CCC/C=c1\[nH]c(=O)/c(=C\c2ccc(OC)cc2)[nH]c1=O ZINC000005574770 170115347 /nfs/dbraw/zinc/11/53/47/170115347.db2.gz ZBENUBPNMSLUBB-IRBKKTEESA-N 0 1 286.331 0.481 40 0 CCABMN CC(=O)Nc1ccc(S(=O)(=O)NCCN(C)C)cc1 ZINC000006614602 170219581 /nfs/dbraw/zinc/21/95/81/170219581.db2.gz IWWPKDXSOQRWDH-UHFFFAOYSA-N 0 1 285.369 0.485 40 0 CCABMN O=C([O-])[C@@H](CC(=O)Nc1cccc(F)c1)[NH+]1CCNCC1 ZINC000022592997 171393196 /nfs/dbraw/zinc/39/31/96/171393196.db2.gz TXYGTYBQBXNEGR-GFCCVEGCSA-N 0 1 295.314 0.513 40 0 CCABMN CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2ccc(C)s2)C1 ZINC000257234895 277245476 /nfs/dbraw/zinc/24/54/76/277245476.db2.gz GVMSTNYHKYBHGU-LLVKDONJSA-N 0 1 295.408 0.806 40 0 CCABMN CNC(=O)[C@@H]1CN(C(C)C)CCN1c1nc(C)cc(C)n1 ZINC000248022998 334293501 /nfs/dbraw/zinc/29/35/01/334293501.db2.gz VFXYSGKHRMRJKB-ZDUSSCGKSA-N 0 1 291.399 0.738 40 0 CCABMN CN(C)CC(=O)N1CCc2onc(Cn3ccnc3)c2C1 ZINC000096084856 185092640 /nfs/dbraw/zinc/09/26/40/185092640.db2.gz PMKOTSBQGGTNDI-UHFFFAOYSA-N 0 1 289.339 0.366 40 0 CCABMN O=C([O-])C[N@H+]1C[C@H]2CCN(c3cccnc3)C(=O)[C@@H]2C1 ZINC000096082136 349617433 /nfs/dbraw/zinc/61/74/33/349617433.db2.gz VMJHEYJIRCOGNJ-ZYHUDNBSSA-N 0 1 275.308 0.451 40 0 CCABMN CC(C)OC[C@@H](O)CN1CCN(c2ccccn2)CC1 ZINC000001469608 347955749 /nfs/dbraw/zinc/95/57/49/347955749.db2.gz NWIIALRHJLBOBS-AWEZNQCLSA-N 0 1 279.384 0.990 40 0 CCABMN Cc1c(/C=C2\NC(=O)NC2=O)c(=O)n(-c2ccccc2)n1C ZINC000016249055 348045251 /nfs/dbraw/zinc/04/52/51/348045251.db2.gz FMZZLRODZFPUES-WQLSENKSSA-N 0 1 298.302 0.665 40 0 CCABMN O=C([O-])CC[NH+]1CCN(C(=O)c2ccco2)CC1 ZINC000035122404 348157650 /nfs/dbraw/zinc/15/76/50/348157650.db2.gz SOOLMQWARZPSFT-UHFFFAOYSA-N 0 1 252.270 0.512 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO ZINC000218147623 351954799 /nfs/dbraw/zinc/95/47/99/351954799.db2.gz IDXPQNKVDPHMQV-AVGNSLFASA-N 0 1 299.348 0.006 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@H](N)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218150075 351955006 /nfs/dbraw/zinc/95/50/06/351955006.db2.gz BWXFFAYEROOJEF-QJPTWQEYSA-N 0 1 269.322 0.643 40 0 CCABMN O=C([O-])CC[N@@H+]1C[C@H]2C[C@H](Cn3c(=O)cccc32)C1 ZINC000002150851 304053431 /nfs/dbraw/zinc/05/34/31/304053431.db2.gz OWFOEFGESDNNNR-WDEREUQCSA-N 0 1 262.309 0.742 40 0 CCABMN Cc1ccc(CN2CCC[C@@](O)(CCC(N)=O)C2)cn1 ZINC000585277844 359259709 /nfs/dbraw/zinc/25/97/09/359259709.db2.gz YJXGCCIWFJDPEN-OAHLLOKOSA-N 0 1 277.368 0.982 40 0 CCABMN O[C@@H]1CCCOC12CCN(Cc1cnc[nH]1)CC2 ZINC000257235378 190017368 /nfs/dbraw/zinc/01/73/68/190017368.db2.gz GXOXKUMDCDGZSW-GFCCVEGCSA-N 0 1 251.330 0.916 40 0 CCABMN CNC(=O)[C@@H]1CN(CCc2ccccc2)CCN1C(C)=O ZINC000257326468 190035244 /nfs/dbraw/zinc/03/52/44/190035244.db2.gz WXIOWPLPDGOONX-HNNXBMFYSA-N 0 1 289.379 0.508 40 0 CCABMN CO[C@@H]1C[C@H]2CN(C(=O)c3ccno3)CCN2C1 ZINC000096249527 256834271 /nfs/dbraw/zinc/83/42/71/256834271.db2.gz ULDRJXLKRLOSRG-VHSXEESVSA-N 0 1 251.286 0.220 40 0 CCABMN C[C@@H]1CCc2n[nH]c(C(=O)NCCN3CCCC3=O)c2C1 ZINC000012146896 388778465 /nfs/dbraw/zinc/77/84/65/388778465.db2.gz XQAOJURQENDLQN-SNVBAGLBSA-N 0 1 290.367 0.887 40 0 CCABMN O=C(N[C@H]1CCN(CCO)C1)OCc1ccccc1 ZINC000079410853 388996292 /nfs/dbraw/zinc/99/62/92/388996292.db2.gz CHYMMDHDBBUODY-ZDUSSCGKSA-N 0 1 264.325 0.979 40 0 CCABMN O=C([O-])C[N@H+]1C[C@H]2CN(c3ccccc3)C(=O)[C@H]2C1 ZINC000096245378 389056060 /nfs/dbraw/zinc/05/60/60/389056060.db2.gz VSEKTKIBCQOHHE-JQWIXIFHSA-N 0 1 260.293 0.666 40 0 CCABMN CC(=O)N1CCO[C@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]21 ZINC000096249510 389057220 /nfs/dbraw/zinc/05/72/20/389057220.db2.gz NGTBVCONFQYKHK-OLZOCXBDSA-N 0 1 292.339 0.262 40 0 CCABMN CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)C1CC1 ZINC000096113110 389045067 /nfs/dbraw/zinc/04/50/67/389045067.db2.gz ZWABZPGUHGVDKX-WDEREUQCSA-N 0 1 253.346 0.112 40 0 biogenic,in-vitro CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(N)CO ZINC000242728101 389203017 /nfs/dbraw/zinc/20/30/17/389203017.db2.gz YSYPYTMKEPOEGV-YNEHKIRRSA-N 0 1 269.366 0.585 40 0 CCABMN CCOC(=O)[C@H]1C[C@H](C(=O)OCC)[C@@](C)(O)CC1=O ZINC000004729806 170007213 /nfs/dbraw/zinc/00/72/13/170007213.db2.gz MFZCOZQVWJIXPD-RWEMILLDSA-N 0 1 272.297 0.459 40 0 CCABMN C[C@@H]1CCCN(C(=O)c2nnc(-n3cnnc3)[nH]2)C1 ZINC000004975399 170047846 /nfs/dbraw/zinc/04/78/46/170047846.db2.gz FCIZKBAECIDXHW-MRVPVSSYSA-N 0 1 261.289 0.258 40 0 CCABMN CN(C)C(=O)[C@@H]1CN(C)CCN1Cc1ccncc1 ZINC000072367937 176382850 /nfs/dbraw/zinc/38/28/50/176382850.db2.gz QMPNGAZIHAWSKC-ZDUSSCGKSA-N 0 1 262.357 0.286 40 0 CCABMN OCCc1cc([C@@H]2CCN(c3ncccn3)C2)[nH]n1 ZINC000072380851 176387019 /nfs/dbraw/zinc/38/70/19/176387019.db2.gz PXTYNFCFZNUDDM-SNVBAGLBSA-N 0 1 259.313 0.728 40 0 CCABMN CC(c1cc(C)ccc1O)=C1C(=O)NC(=O)NC1=O ZINC000005465784 278162559 /nfs/dbraw/zinc/16/25/59/278162559.db2.gz IMTNKLLYHKRHSE-UHFFFAOYSA-N 0 1 260.249 0.840 40 0 CCABMN C[NH+]1CCN(NC(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])CC1 ZINC000017008628 290048501 /nfs/dbraw/zinc/04/85/01/290048501.db2.gz DIVXBSKNWNCRCK-RHYQMDGZSA-N 0 1 281.356 0.012 40 0 CCABMN COC(=O)[C@@H](N)CCCNC(=[NH2+])[N-]C(=O)OC(C)(C)C ZINC000228981111 581720233 /nfs/dbraw/zinc/72/02/33/581720233.db2.gz KNKDKUUWEISYNG-QMMMGPOBSA-N 0 1 288.348 0.316 40 0 CCABMN CCS(=O)(=O)N1C[C@H]2CN(Cc3ccccn3)C[C@H]2C1 ZINC000096053837 185075414 /nfs/dbraw/zinc/07/54/14/185075414.db2.gz UYMBLFJKFQJDIB-BETUJISGSA-N 0 1 295.408 0.795 40 0 CCABMN Cc1nc(O)c(C(C)C2C(=O)N=C(C)NC2=O)c(=O)[nH]1 ZINC000016363253 348046171 /nfs/dbraw/zinc/04/61/71/348046171.db2.gz QKELRIVHQOWTFQ-UHFFFAOYSA-N 0 1 278.268 0.033 40 0 CCABMN Cn1nccc1CN1CCC2(CCC(=O)NC2)CC1 ZINC000108527981 186220730 /nfs/dbraw/zinc/22/07/30/186220730.db2.gz YLDHCDUCJMVKPG-UHFFFAOYSA-N 0 1 262.357 0.912 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CO ZINC000218545090 351960079 /nfs/dbraw/zinc/96/00/79/351960079.db2.gz HRSUERBBNBWIPD-TUAOUCFPSA-N 0 1 273.329 0.416 40 0 CCABMN C[C@H](Oc1cccc(N)c1)C(=O)N1CCN[C@@H](C)C1 ZINC000225400152 352003459 /nfs/dbraw/zinc/00/34/59/352003459.db2.gz BTDODDJIHSVXHF-QWRGUYRKSA-N 0 1 263.341 0.856 40 0 CCABMN CCn1cncc1CN1C[C@H](OC)[C@@H](CC(=O)NC)C1 ZINC000585276087 359258605 /nfs/dbraw/zinc/25/86/05/359258605.db2.gz LTHKEFLZVKYBNX-AAEUAGOBSA-N 0 1 280.372 0.486 40 0 CCABMN Cc1noc(C)c1CN1CCOC[C@]2(CC(=O)N(C)C2)C1 ZINC000585104450 359249480 /nfs/dbraw/zinc/24/94/80/359249480.db2.gz NHVQELTUEYZIOR-HNNXBMFYSA-N 0 1 293.367 0.972 40 0 CCABMN Nc1n[nH]c2nc([C@@H]3CCC[N@@H+](CC(=O)[O-])C3)ccc12 ZINC000257270655 190024036 /nfs/dbraw/zinc/02/40/36/190024036.db2.gz MVCZTUAJEOSRTP-MRVPVSSYSA-N 0 1 275.312 0.804 40 0 CCABMN Nc1[nH]nc2nc([C@@H]3CCC[N@H+](CC(=O)[O-])C3)ccc12 ZINC000257270655 190024037 /nfs/dbraw/zinc/02/40/37/190024037.db2.gz MVCZTUAJEOSRTP-MRVPVSSYSA-N 0 1 275.312 0.804 40 0 CCABMN Nc1[nH]nc2nc([C@@H]3CCC[N@@H+](CC(=O)[O-])C3)ccc12 ZINC000257270655 190024038 /nfs/dbraw/zinc/02/40/38/190024038.db2.gz MVCZTUAJEOSRTP-MRVPVSSYSA-N 0 1 275.312 0.804 40 0 CCABMN Cc1c[nH]c([C@H]2CCN(CC(=O)N3CCOCC3)C2)n1 ZINC000257298911 190028923 /nfs/dbraw/zinc/02/89/23/190028923.db2.gz RNUSJEYNEAJRTB-LBPRGKRZSA-N 0 1 278.356 0.366 40 0 CCABMN CC[NH+]1CCN(C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])CC1 ZINC000017008323 285308558 /nfs/dbraw/zinc/30/85/58/285308558.db2.gz HZXBQHDDJXYSRI-VOAKCMCISA-N 0 1 280.368 0.897 40 0 CCABMN COC(=O)C1=C(O)[C@@H]2C[C@H](C1)C(=O)[C@H](C(=O)OC)C2 ZINC000001297865 388753657 /nfs/dbraw/zinc/75/36/57/388753657.db2.gz NVJWINZXUQDIDN-BGZDPUMWSA-N 0 1 268.265 0.133 40 0 CCABMN CC(=O)N1CCN(c2cc(C)c(C(=O)[O-])c[nH+]2)CC1 ZINC000072223726 388960643 /nfs/dbraw/zinc/96/06/43/388960643.db2.gz XDMLKCXMBKABNT-UHFFFAOYSA-N 0 1 263.297 0.757 40 0 CCABMN COCCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1cnn(C)c1 ZINC000096186222 389048500 /nfs/dbraw/zinc/04/85/00/389048500.db2.gz MEUXUPHFHGKVSS-ZIAGYGMSSA-N 0 1 292.383 0.632 40 0 CCABMN CN(C)CC(=O)N1CC[C@]2(C1)c1ccccc1N(C)C2=O ZINC000096244810 389056277 /nfs/dbraw/zinc/05/62/77/389056277.db2.gz LVHWWVXQIVGTII-INIZCTEOSA-N 0 1 287.363 0.695 40 0 CCABMN CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(N)CO)cc1 ZINC000242463595 389201985 /nfs/dbraw/zinc/20/19/85/389201985.db2.gz DFKMVCJFEHZUEU-RDBSUJKOSA-N 0 1 283.393 0.839 40 0 CCABMN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CO)cc1 ZINC000242688401 389202699 /nfs/dbraw/zinc/20/26/99/389202699.db2.gz VPGRLJSUJARDSN-WOPDTQHZSA-N 0 1 255.339 0.195 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(N)CO ZINC000252514972 389264600 /nfs/dbraw/zinc/26/46/00/389264600.db2.gz FOMFHAUXNVGRLJ-JHJVBQTASA-N 0 1 285.365 0.286 40 0 CCABMN O=C(CN1CCCC1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257246719 389269674 /nfs/dbraw/zinc/26/96/74/389269674.db2.gz IVMYTALNTKERJY-JSGCOSHPSA-N 0 1 268.357 0.225 40 0 CCABMN O=c1nc(CNCCO)[nH]c2sc3c(c21)CCCC3 ZINC000008648958 170343953 /nfs/dbraw/zinc/34/39/53/170343953.db2.gz NYNPYTCYRZIEKB-UHFFFAOYSA-N 0 1 279.365 0.945 40 0 CCABMN COc1ccc(S(=O)(=O)NCCN(C)C)cc1C ZINC000010111612 170397672 /nfs/dbraw/zinc/39/76/72/170397672.db2.gz GAYZQNHWGXGFAO-UHFFFAOYSA-N 0 1 272.370 0.844 40 0 CCABMN C[C@H]1CCc2n[nH]c(C(=O)NCC[S@@](C)=O)c2C1 ZINC000019497096 170814780 /nfs/dbraw/zinc/81/47/80/170814780.db2.gz LZBMTGBBGKJVCW-ASCAZGACSA-N 0 1 269.370 0.643 40 0 CCABMN Cn1ccc(C(=O)N2CCC[C@H]2c2cc(CCO)[nH]n2)n1 ZINC000072364223 176379070 /nfs/dbraw/zinc/37/90/70/176379070.db2.gz UGBGRPLXOZVSMF-ZDUSSCGKSA-N 0 1 289.339 0.655 40 0 CCABMN Cn1cc(C(=O)N2CCC[C@H]2c2cc(CCO)[nH]n2)cn1 ZINC000072386019 176391066 /nfs/dbraw/zinc/39/10/66/176391066.db2.gz PABHZSJKXBDKRF-ZDUSSCGKSA-N 0 1 289.339 0.655 40 0 CCABMN CNc1ccc(C[C@@H]2CCCN(CC(N)=O)C2)nn1 ZINC000072387245 176392731 /nfs/dbraw/zinc/39/27/31/176392731.db2.gz SBDXZRKXPGPNEW-JTQLQIEISA-N 0 1 263.345 0.258 40 0 CCABMN NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)OCc1ccccc1 ZINC000017000363 544418595 /nfs/dbraw/zinc/41/85/95/544418595.db2.gz YLVGCKUYWFCKIV-GFCCVEGCSA-N 0 1 288.307 0.733 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CO ZINC000218492209 278117212 /nfs/dbraw/zinc/11/72/12/278117212.db2.gz YCFCQWGIZJQVDB-MXWKQRLJSA-N 0 1 259.302 0.026 40 0 CCABMN C[N@@H+]1CCc2c(nc(N3CCCC3)nc2C(=O)[O-])C1 ZINC000072415042 290252826 /nfs/dbraw/zinc/25/28/26/290252826.db2.gz FKTZSBDNVZQBTN-UHFFFAOYSA-N 0 1 262.313 0.763 40 0 CCABMN C[N@H+]1CCc2c(nc(N3CCCC3)nc2C(=O)[O-])C1 ZINC000072415042 290252827 /nfs/dbraw/zinc/25/28/27/290252827.db2.gz FKTZSBDNVZQBTN-UHFFFAOYSA-N 0 1 262.313 0.763 40 0 CCABMN NC(=O)CCc1cccc([C@@H]2CCC[N@@H+](CC(=O)[O-])C2)n1 ZINC000072366613 295042962 /nfs/dbraw/zinc/04/29/62/295042962.db2.gz CBGUEHRRYSRYMK-LLVKDONJSA-N 0 1 291.351 0.764 40 0 CCABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cncnc1 ZINC000257320795 302329272 /nfs/dbraw/zinc/32/92/72/302329272.db2.gz VYSBBYUGSBEEHW-NSHDSACASA-N 0 1 273.296 0.722 40 0 CCABMN O=C1COC2(CCN(Cc3cccnc3)CC2)CN1 ZINC000096062125 185082317 /nfs/dbraw/zinc/08/23/17/185082317.db2.gz VXRGAMAIYZJTBN-UHFFFAOYSA-N 0 1 261.325 0.563 40 0 CCABMN CNC(=O)C[C@@H]1COC[C@H]2CN(Cc3cc(C)on3)C[C@H]21 ZINC000096065273 185083950 /nfs/dbraw/zinc/08/39/50/185083950.db2.gz KTQUCLBLUOAVQU-BZPMIXESSA-N 0 1 293.367 0.814 40 0 CCABMN O=C(c1ccn[nH]1)N1CC(C(=O)N2CCCCCC2)C1 ZINC000019747405 348069105 /nfs/dbraw/zinc/06/91/05/348069105.db2.gz ICXSVSVXGXONNA-UHFFFAOYSA-N 0 1 276.340 0.884 40 0 CCABMN Nc1nc(NCCCc2ccccc2)c(N)c(=O)[nH]1 ZINC000017040220 348052737 /nfs/dbraw/zinc/05/27/37/348052737.db2.gz QRGUDZYRQBDLMZ-UHFFFAOYSA-N 0 1 259.313 0.979 40 0 CCABMN CCC/C=c1/[nH]c(=O)/c(=C/c2ccc(OC)cc2)[nH]c1=O ZINC000017108914 348052897 /nfs/dbraw/zinc/05/28/97/348052897.db2.gz ZBENUBPNMSLUBB-MHIARMDDSA-N 0 1 286.331 0.481 40 0 CCABMN OC[C@H]1CCCN(Cc2cnc(N3CCOCC3)nc2)C1 ZINC000072397848 348922551 /nfs/dbraw/zinc/92/25/51/348922551.db2.gz XUHSDOMOYSBWLI-ZDUSSCGKSA-N 0 1 292.383 0.518 40 0 CCABMN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)CO)cc1 ZINC000218495239 351958869 /nfs/dbraw/zinc/95/88/69/351958869.db2.gz DFKMVCJFEHZUEU-MGPQQGTHSA-N 0 1 283.393 0.839 40 0 CCABMN O=C(N[C@@H]1CN(CC2CC2)[C@@H]2COC[C@H]12)c1cscn1 ZINC000247405395 352413483 /nfs/dbraw/zinc/41/34/83/352413483.db2.gz OHYPWDLPBGMBSK-NQBHXWOUSA-N 0 1 293.392 0.982 40 0 CCABMN c1ncn2c1CNC[C@@H]2COCC1CCOCC1 ZINC000247909332 352427037 /nfs/dbraw/zinc/42/70/37/352427037.db2.gz XYPCNWVFPDWPEV-CYBMUJFWSA-N 0 1 251.330 0.971 40 0 CCABMN O=C([C@@H]1CN(c2ccc(F)cc2)CCN1)N1CCOCC1 ZINC000257317697 352552700 /nfs/dbraw/zinc/55/27/00/352552700.db2.gz VKVAPPSTOYDXDH-AWEZNQCLSA-N 0 1 293.342 0.463 40 0 CCABMN OCCCNc1nc(NCc2cccnc2)cc(C2CC2)n1 ZINC000329043087 202164504 /nfs/dbraw/zinc/16/45/04/202164504.db2.gz SRARAHNZYWSRPR-UHFFFAOYSA-N 0 1 299.378 0.999 40 0 CCABMN O=C([O-])C[N@@H+]1CCC[C@@](O)(COc2ccccc2)C1 ZINC000585269314 359256491 /nfs/dbraw/zinc/25/64/91/359256491.db2.gz OXVVWZDBXCPVOI-AWEZNQCLSA-N 0 1 265.309 0.977 40 0 CCABMN CCCN(Cc1c[nH]nc1C)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585292074 359263767 /nfs/dbraw/zinc/26/37/67/359263767.db2.gz WRZHFGIBVNNSMC-UPJWGTAASA-N 0 1 269.345 0.051 40 0 CCABMN CCc1noc(C)c1C(=O)N1C[C@@H](O)[C@H](N2CCCC2)C1 ZINC000257268123 190023735 /nfs/dbraw/zinc/02/37/35/190023735.db2.gz MKIHLSGVNSRLSY-CHWSQXEVSA-N 0 1 293.367 0.827 40 0 CCABMN CC1CCN(C(=O)[C@@H]2CNCc3cn(C)nc32)CC1 ZINC000019701832 388793698 /nfs/dbraw/zinc/79/36/98/388793698.db2.gz KWTMIORGFOBYQL-GFCCVEGCSA-N 0 1 262.357 0.865 40 0 CCABMN CN(C)C(=O)CN1CC[C@@H](c2ccccc2)[C@H](O)C1 ZINC000012113292 388778641 /nfs/dbraw/zinc/77/86/41/388778641.db2.gz KOGDMSWLNNZHNW-UONOGXRCSA-N 0 1 262.353 0.925 40 0 CCABMN Cc1nc(C[C@@H]2OC[C@H]3CN(C(=O)C4CC4)CC[C@H]32)n[nH]1 ZINC000096220581 389054167 /nfs/dbraw/zinc/05/41/67/389054167.db2.gz XIDKOXCXQYHCDQ-UPJWGTAASA-N 0 1 290.367 0.929 40 0 CCABMN Cc1nnc(C[C@@H]2OC[C@H]3CN(C(=O)C4CC4)CC[C@H]32)[nH]1 ZINC000096220581 389054169 /nfs/dbraw/zinc/05/41/69/389054169.db2.gz XIDKOXCXQYHCDQ-UPJWGTAASA-N 0 1 290.367 0.929 40 0 CCABMN CC(=O)NC[C@H]1CN([C@@H]2CCCC[C@@H]2O)CCO1 ZINC000096485518 389062029 /nfs/dbraw/zinc/06/20/29/389062029.db2.gz BHTDDLBZAFALAN-XQQFMLRXSA-N 0 1 256.346 0.127 40 0 CCABMN CCC[C@H](C)NS(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000222537140 389142051 /nfs/dbraw/zinc/14/20/51/389142051.db2.gz FXBLSSCIXPZYNV-LURJTMIESA-N 0 1 292.386 0.963 40 0 CCABMN CC(=O)N1C[C@H]2C[C@@H](O)CN2C2(CN(C3CCCC3)C2)C1 ZINC000514290336 390465919 /nfs/dbraw/zinc/46/59/19/390465919.db2.gz XLZSIHGIZSQQAX-HUUCEWRRSA-N 0 1 293.411 0.281 40 0 biogenic,in-vitro CCABMN CC1=CCc2nsnc2[C@@H]1NC(=O)c1ncn[nH]1 ZINC000006395657 397372027 /nfs/dbraw/zinc/37/20/27/397372027.db2.gz CXNPFTUQLCEGNQ-SSDOTTSWSA-N 0 1 262.298 0.630 40 0 CCABMN CC1=CCc2nsnc2[C@@H]1NC(=O)c1nc[nH]n1 ZINC000006395657 397372034 /nfs/dbraw/zinc/37/20/34/397372034.db2.gz CXNPFTUQLCEGNQ-SSDOTTSWSA-N 0 1 262.298 0.630 40 0 CCABMN COCC(=O)N1CC2(C1)C[C@H](COC)CCN2C ZINC000306125138 292174968 /nfs/dbraw/zinc/17/49/68/292174968.db2.gz CIAGQJISVDDNBJ-LLVKDONJSA-N 0 1 256.346 0.202 40 0 CCABMN CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)CN(C)C)C2 ZINC000096039434 286153473 /nfs/dbraw/zinc/15/34/73/286153473.db2.gz HSAVIPQNBWKMQR-HIFRSBDPSA-N 0 1 284.400 0.982 40 0 CCABMN COC(=O)c1ccc(N(C)CCC(=O)CN)cc1 ZINC000001703914 169745701 /nfs/dbraw/zinc/74/57/01/169745701.db2.gz XCCRDAIYAZWLAA-UHFFFAOYSA-N 0 1 250.298 0.827 40 0 CCABMN CCC(C)(C)NS(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000222959327 411739168 /nfs/dbraw/zinc/73/91/68/411739168.db2.gz IZVKWHSZBCXVKC-UHFFFAOYSA-N 0 1 292.386 0.963 40 0 CCABMN O=C([O-])[C@@H](CC(=O)Nc1ccc(F)cc1)[NH+]1CCNCC1 ZINC000022592566 171393486 /nfs/dbraw/zinc/39/34/86/171393486.db2.gz VNNHEKIDNNGECS-GFCCVEGCSA-N 0 1 295.314 0.513 40 0 CCABMN Cn1cc(CN2CCO[C@H](c3cc(CCO)[nH]n3)C2)cn1 ZINC000072385817 176390395 /nfs/dbraw/zinc/39/03/95/176390395.db2.gz SYQFXHKOWOPXMT-AWEZNQCLSA-N 0 1 291.355 0.252 40 0 CCABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)CN2CCOCC2)C1 ZINC000072385594 176390676 /nfs/dbraw/zinc/39/06/76/176390676.db2.gz HLCUXTGXEUWLTR-GFCCVEGCSA-N 0 1 278.356 0.366 40 0 CCABMN CN1C[C@H]2C[N@H+](Cc3ccc(C(=O)[O-])cc3)CCN2C1=O ZINC000085436200 290311107 /nfs/dbraw/zinc/31/11/07/290311107.db2.gz NYGWSSFOORJJAJ-ZDUSSCGKSA-N 0 1 289.335 0.936 40 0 biogenic,in-vitro CCABMN CN1C[C@H]2C[N@@H+](Cc3ccc(C(=O)[O-])cc3)CCN2C1=O ZINC000085436200 290311111 /nfs/dbraw/zinc/31/11/11/290311111.db2.gz NYGWSSFOORJJAJ-ZDUSSCGKSA-N 0 1 289.335 0.936 40 0 biogenic,in-vitro CCABMN COc1cccc(CNCC[NH+](C)C)c1OCC(=O)[O-] ZINC000062718552 348669063 /nfs/dbraw/zinc/66/90/63/348669063.db2.gz JBIOIBICLRYJTM-UHFFFAOYSA-N 0 1 282.340 0.810 40 0 CCABMN CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CO ZINC000218498034 351958884 /nfs/dbraw/zinc/95/88/84/351958884.db2.gz XMJWYDCUERUNGV-DCAQKATOSA-N 0 1 259.302 0.026 40 0 CCABMN O=C(COC[C@@H]1CNCc2cncn21)N1CCCC1 ZINC000247747088 352425239 /nfs/dbraw/zinc/42/52/39/352425239.db2.gz SDGIMFCYBNLYRX-LBPRGKRZSA-N 0 1 264.329 0.166 40 0 CCABMN O=C(C[C@@H]1CNCc2ccnn21)NCCc1ccncc1 ZINC000247863237 352427345 /nfs/dbraw/zinc/42/73/45/352427345.db2.gz NKTQFRHSHROLSU-CQSZACIVSA-N 0 1 285.351 0.671 40 0 CCABMN CCc1nc(C)c(CN2CCC[C@](O)(CCC(N)=O)C2)[nH]1 ZINC000585278848 359259298 /nfs/dbraw/zinc/25/92/98/359259298.db2.gz VZHLMXKPOQXJMV-HNNXBMFYSA-N 0 1 294.399 0.873 40 0 CCABMN CC(=O)N1CCc2nnc([C@H]3CCCCN3)n2CC1 ZINC000257266693 190023448 /nfs/dbraw/zinc/02/34/48/190023448.db2.gz MEBURNBBSGQTTC-LLVKDONJSA-N 0 1 263.345 0.497 40 0 CCABMN CN(C)CC(=O)NCc1ccnc([C@@H]2CCCOC2)n1 ZINC000257287265 190027162 /nfs/dbraw/zinc/02/71/62/190027162.db2.gz PPERLRJHRLQCEA-LLVKDONJSA-N 0 1 278.356 0.548 40 0 CCABMN O=C(CN1CCCC1=O)N1CCNC[C@@H]1c1ccccc1 ZINC000257303461 190030533 /nfs/dbraw/zinc/03/05/33/190030533.db2.gz SHISPLGPZUAXIE-CQSZACIVSA-N 0 1 287.363 0.782 40 0 CCABMN COc1ccccc1[C@H]1C[N@@H+](CC(=O)[O-])CCN1C(C)=O ZINC000257310625 190032337 /nfs/dbraw/zinc/03/23/37/190032337.db2.gz UFXOKHMGAXMURH-CYBMUJFWSA-N 0 1 292.335 0.985 40 0 CCABMN Cc1cc(=O)[n-]c([C@H]2CN(C3CC[NH+](C)CC3)CCO2)n1 ZINC000257321535 190033536 /nfs/dbraw/zinc/03/35/36/190033536.db2.gz WCBXWFLCDNVFKD-CYBMUJFWSA-N 0 1 292.383 0.958 40 0 CCABMN c1csc(CNC[C@H]2Cn3nncc3CO2)n1 ZINC000096199122 389050402 /nfs/dbraw/zinc/05/04/02/389050402.db2.gz KZGJHGMONYSVOG-VIFPVBQESA-N 0 1 251.315 0.423 40 0 CCABMN CCS(=O)(=O)N1C[C@H]2c3ccccc3CN[C@@H]2C1 ZINC000096268939 389058548 /nfs/dbraw/zinc/05/85/48/389058548.db2.gz LPLLAVZIHLXIEU-QWHCGFSZSA-N 0 1 266.366 0.907 40 0 CCABMN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 ZINC000218387325 389136274 /nfs/dbraw/zinc/13/62/74/389136274.db2.gz VPGRLJSUJARDSN-GRYCIOLGSA-N 0 1 255.339 0.195 40 0 CCABMN Cc1c(C(=O)N2CCNC[C@@H]2c2ccccc2)nnn1C ZINC000333246107 389407561 /nfs/dbraw/zinc/40/75/61/389407561.db2.gz FTSGAKSPYSYKSY-CYBMUJFWSA-N 0 1 285.351 0.910 40 0 CCABMN O=C([O-])[C@H](CC(=O)Nc1cccc(F)c1)[NH+]1CCNCC1 ZINC000022592993 171393261 /nfs/dbraw/zinc/39/32/61/171393261.db2.gz TXYGTYBQBXNEGR-LBPRGKRZSA-N 0 1 295.314 0.513 40 0 CCABMN Cc1nccc([C@H]2CN(C(=O)CN(C)C)CCO2)n1 ZINC000072385965 176391012 /nfs/dbraw/zinc/39/10/12/176391012.db2.gz GEENSMOCFDXTMZ-GFCCVEGCSA-N 0 1 264.329 0.247 40 0 CCABMN NC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1cnccn1 ZINC000072388619 176393240 /nfs/dbraw/zinc/39/32/40/176393240.db2.gz XFDQVYYIJDFSMH-SNVBAGLBSA-N 0 1 286.295 0.276 40 0 CCABMN Cc1nc(C(=O)N2CCC[C@H]2c2[nH]ncc2C(N)=O)co1 ZINC000072388656 176393304 /nfs/dbraw/zinc/39/33/04/176393304.db2.gz RGFRYVVNJWRZNJ-JTQLQIEISA-N 0 1 289.295 0.782 40 0 CCABMN Cc1cc(=O)oc2cc(NC(=O)[C@H](N)[C@@H](C)O)ccc12 ZINC000098044669 544552642 /nfs/dbraw/zinc/55/26/42/544552642.db2.gz OIZVQDJSQAAKEU-AMIZOPFISA-N 0 1 276.292 0.748 40 0 CCABMN CCN(CC)C(=O)CN1CCC2(CC1)OCCC[C@@H]2O ZINC000257215742 276089392 /nfs/dbraw/zinc/08/93/92/276089392.db2.gz CRLBBTBJOFTBTO-ZDUSSCGKSA-N 0 1 284.400 0.861 40 0 CCABMN CC(=O)N1CCO[C@H]2CCN(Cc3cncn3C)CC[C@@H]21 ZINC000096082298 278050197 /nfs/dbraw/zinc/05/01/97/278050197.db2.gz ZBRCCLLBAJNSRH-GJZGRUSLSA-N 0 1 292.383 0.632 40 0 CCABMN C[C@H]1CN(C(=O)[C@H]2COc3ccccc3O2)CCN1 ZINC000085340232 279810715 /nfs/dbraw/zinc/81/07/15/279810715.db2.gz GVKGSTABDLMCEJ-GXFFZTMASA-N 0 1 262.309 0.647 40 0 CCABMN O=C(NC1(c2ccccc2)CCOCC1)[C@@H]1CNCCO1 ZINC000257198163 295597569 /nfs/dbraw/zinc/59/75/69/295597569.db2.gz VCWITYSTSYCNFE-AWEZNQCLSA-N 0 1 290.363 0.797 40 0 CCABMN Cc1c(=O)n(-c2ccccc2)n(C)c1NC(=O)c1ncn[nH]1 ZINC000100932969 349659900 /nfs/dbraw/zinc/65/99/00/349659900.db2.gz SRVUPTMJKDRFBE-UHFFFAOYSA-N 0 1 298.306 0.855 40 0 CCABMN Cc1c(=O)n(-c2ccccc2)n(C)c1NC(=O)c1nc[nH]n1 ZINC000100932969 349659903 /nfs/dbraw/zinc/65/99/03/349659903.db2.gz SRVUPTMJKDRFBE-UHFFFAOYSA-N 0 1 298.306 0.855 40 0 CCABMN CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](OC(C)=O)[C@H](C)O1 ZINC000001624962 347958676 /nfs/dbraw/zinc/95/86/76/347958676.db2.gz XMAFQPWDTCGCJH-KDBVAPGDSA-N 0 1 299.245 0.747 40 0 CCABMN O=C(CN1CC[C@H]2NC(=O)CCC[C@H]21)N1CCCCC1 ZINC000019713223 348067421 /nfs/dbraw/zinc/06/74/21/348067421.db2.gz GJTGTNYZVWXMQD-CHWSQXEVSA-N 0 1 279.384 0.742 40 0 CCABMN COc1cc(CN=Nc2nn[nH]n2)cc([N+](=O)[O-])c1OC ZINC000016195300 348045288 /nfs/dbraw/zinc/04/52/88/348045288.db2.gz QMXKTRCHIQWISE-UHFFFAOYSA-N 0 1 293.243 0.571 40 0 CCABMN O=C([O-])COc1cccc(CNCCC[NH2+]CCO)c1 ZINC000062718597 348669364 /nfs/dbraw/zinc/66/93/64/348669364.db2.gz KIOWOELEHQYXPV-UHFFFAOYSA-N 0 1 282.340 0.212 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)CO ZINC000218467625 351959131 /nfs/dbraw/zinc/95/91/31/351959131.db2.gz LZNHYMKJECPUMQ-WOPDTQHZSA-N 0 1 289.784 0.930 40 0 CCABMN CN1CCN(c2ccc(C(=O)NC3CC3)cc2N)CC1 ZINC000225439444 352005169 /nfs/dbraw/zinc/00/51/69/352005169.db2.gz MZKOHIZGFGJWFK-UHFFFAOYSA-N 0 1 274.368 0.913 40 0 CCABMN C[C@]1(C(=O)N2CCN(c3ccccc3)CC2)CNCCO1 ZINC000257309784 352553006 /nfs/dbraw/zinc/55/30/06/352553006.db2.gz UCJHFMYBQVHNLH-MRXNPFEDSA-N 0 1 289.379 0.714 40 0 CCABMN CN1C[C@@H](CO)CC12CN(C(=O)c1cccc(F)c1)C2 ZINC000585093971 359246609 /nfs/dbraw/zinc/24/66/09/359246609.db2.gz UVMZAPRJDSFROB-NSHDSACASA-N 0 1 278.327 0.964 40 0 CCABMN Cc1ccc(OC[C@@]2(O)CC[N@@H+](CC(=O)[O-])C2)cc1 ZINC000585268898 359254830 /nfs/dbraw/zinc/25/48/30/359254830.db2.gz CXRIBVJTMMRLOO-CQSZACIVSA-N 0 1 265.309 0.895 40 0 CCABMN NC(=O)CCN1CCO[C@](CO)(Cc2ccccc2)C1 ZINC000585269469 359256978 /nfs/dbraw/zinc/25/69/78/359256978.db2.gz VQIFYFZEXDRBCH-OAHLLOKOSA-N 0 1 278.352 0.168 40 0 CCABMN CO[C@H]1CN(Cc2[nH]cnc2C)C[C@@H]1CC(=O)N(C)C ZINC000585275725 359258097 /nfs/dbraw/zinc/25/80/97/359258097.db2.gz ISOLPLNKLNFMAY-AAEUAGOBSA-N 0 1 280.372 0.643 40 0 CCABMN O=C([O-])[C@@H]1Cc2nc[nH]c2[C@H](c2ccc3c(c2)OCO3)[NH2+]1 ZINC000005067425 304153845 /nfs/dbraw/zinc/15/38/45/304153845.db2.gz PIUONSSETPGSLY-CABZTGNLSA-N 0 1 287.275 0.827 40 0 CCABMN Cc1nc([C@@H]2CCCN2CCO)cc(N(C)C)n1 ZINC000257215192 190012928 /nfs/dbraw/zinc/01/29/28/190012928.db2.gz CPCSNGGDIAVPCN-LBPRGKRZSA-N 0 1 250.346 0.980 40 0 CCABMN Cc1nc[nH]c1CN1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257214122 190013326 /nfs/dbraw/zinc/01/33/26/190013326.db2.gz CKQHKHIMWPKICA-STQMWFEESA-N 0 1 251.330 0.834 40 0 CCABMN O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@H]23)[C@H]1O)OCO5 ZINC000000000024 285309159 /nfs/dbraw/zinc/30/91/59/285309159.db2.gz XGVJWXAYKUHDOO-MEYUZBJRSA-N 0 1 287.315 0.749 40 0 CCABMN Cn1cnnc1SCC(=O)NCCN1CCCCC1 ZINC000012173340 388778333 /nfs/dbraw/zinc/77/83/33/388778333.db2.gz XMTMCRYDOJRZFW-UHFFFAOYSA-N 0 1 283.401 0.509 40 0 CCABMN CNC(=O)[C@H]1CN(C(C)C)CCN1c1nc(C)cc(C)n1 ZINC000072369197 388961943 /nfs/dbraw/zinc/96/19/43/388961943.db2.gz VFXYSGKHRMRJKB-CYBMUJFWSA-N 0 1 291.399 0.738 40 0 CCABMN C[C@@H]1CN(C(=O)c2ccc3c(c2)OCCO3)CCN1 ZINC000079440409 388997083 /nfs/dbraw/zinc/99/70/83/388997083.db2.gz ASDQRKGSTWIUQG-SNVBAGLBSA-N 0 1 262.309 0.892 40 0 CCABMN CN1CCNC(=O)C12CCN(Cc1ccoc1)CC2 ZINC000096230011 389054235 /nfs/dbraw/zinc/05/42/35/389054235.db2.gz RQARZFXODMAEQF-UHFFFAOYSA-N 0 1 263.341 0.676 40 0 CCABMN CN(C)C(=O)[C@H]1CN(Cc2ccnn2C)[C@@H]2CCO[C@@H]21 ZINC000108529340 389098172 /nfs/dbraw/zinc/09/81/72/389098172.db2.gz VEMUDDLHFBTJCU-YNEHKIRRSA-N 0 1 278.356 0.098 40 0 CCABMN CCOC(=O)COc1ccc(/C=C2/NC(=O)NC2=O)cc1 ZINC000203422466 389129751 /nfs/dbraw/zinc/12/97/51/389129751.db2.gz ARQRVVWYTQCYEH-YRNVUSSQSA-N 0 1 290.275 0.809 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)CO ZINC000242548889 389202097 /nfs/dbraw/zinc/20/20/97/389202097.db2.gz LZNHYMKJECPUMQ-QJPTWQEYSA-N 0 1 289.784 0.930 40 0 CCABMN CCO[C@H]1CSC2(CN(C(=O)CN(C)C)C2)C1 ZINC000248001647 389243421 /nfs/dbraw/zinc/24/34/21/389243421.db2.gz NSTWMXQFTXQLOQ-SNVBAGLBSA-N 0 1 258.387 0.671 40 0 CCABMN COCCC(=O)N1CC2(C1)C[C@H](COC)CCN2C ZINC000306133453 292268468 /nfs/dbraw/zinc/26/84/68/292268468.db2.gz MLXVNFKQQPMHEJ-GFCCVEGCSA-N 0 1 270.373 0.592 40 0 CCABMN O=C1N[C@@H](Cc2ccccc2)C(=O)N[C@H]1Cc1cnc[nH]1 ZINC000004899578 170037732 /nfs/dbraw/zinc/03/77/32/170037732.db2.gz HLXXMJDWTBXTOR-STQMWFEESA-N 0 1 284.319 0.178 40 0 CCABMN O=C(c1cnc2c(F)cccc2c1O)N1CCNCC1 ZINC000006088036 170174925 /nfs/dbraw/zinc/17/49/25/170174925.db2.gz CYOAKHYXYPBROJ-UHFFFAOYSA-N 0 1 275.283 0.713 40 0 CCABMN Cc1ccc(CS(=O)(=O)c2n[nH]c(N)n2)cc1 ZINC000008015655 170313791 /nfs/dbraw/zinc/31/37/91/170313791.db2.gz YPNRBVOPNGHJKX-UHFFFAOYSA-N 0 1 252.299 0.669 40 0 CCABMN COC(=O)c1ccc(N2C(=O)C[C@@H](NC3CC3)C2=O)cc1 ZINC000020220808 171082155 /nfs/dbraw/zinc/08/21/55/171082155.db2.gz CQUQISMAJIIXNI-GFCCVEGCSA-N 0 1 288.303 0.857 40 0 CCABMN Cc1nc(NCC[S@](C)=O)cc([C@@H]2CNCCO2)n1 ZINC000072387873 176393249 /nfs/dbraw/zinc/39/32/49/176393249.db2.gz CFLCAZGOORLIOZ-JEOXALJRSA-N 0 1 284.385 0.236 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)CO ZINC000218421921 278117143 /nfs/dbraw/zinc/11/71/43/278117143.db2.gz MCLNCOFIIYRDIX-MXWKQRLJSA-N 0 1 275.757 0.540 40 0 CCABMN CSC1=N[C@]2(NC(=N)N1)c1ccccc1N(C)C2=O ZINC000020799755 278126601 /nfs/dbraw/zinc/12/66/01/278126601.db2.gz CMQYQCZSYOBDQL-GFCCVEGCSA-N 0 1 275.337 0.453 40 0 CCABMN O=C(CN1CCOCC1)N1CCNC[C@H]1c1ccccc1 ZINC000257252622 295507550 /nfs/dbraw/zinc/50/75/50/295507550.db2.gz JVMCFCIXKMGOPA-HNNXBMFYSA-N 0 1 289.379 0.492 40 0 CCABMN Cc1cn[nH]c1[C@H]1COCCN1CC1(O)CCOCC1 ZINC000257258429 302330119 /nfs/dbraw/zinc/33/01/19/302330119.db2.gz KTURXALZNJKUEJ-GFCCVEGCSA-N 0 1 281.356 0.633 40 0 CCABMN CN(Cc1ccccn1)C(=O)c1[nH]nc2c1CNCC2 ZINC000096044164 185069964 /nfs/dbraw/zinc/06/99/64/185069964.db2.gz UMZGUCIOECNRAD-UHFFFAOYSA-N 0 1 271.324 0.723 40 0 CCABMN C[C@H]1CCCN1C(=O)c1[nH]nc2c1CN(C(N)=O)CC2 ZINC000096066617 185084290 /nfs/dbraw/zinc/08/42/90/185084290.db2.gz JCKAXTIMGKIDGK-QMMMGPOBSA-N 0 1 277.328 0.471 40 0 CCABMN C[C@@H]1CCCN1C(=O)c1[nH]nc2c1CN(C(N)=O)CC2 ZINC000096066616 185084473 /nfs/dbraw/zinc/08/44/73/185084473.db2.gz JCKAXTIMGKIDGK-MRVPVSSYSA-N 0 1 277.328 0.471 40 0 CCABMN COCCc1ncc(CN2CC[C@H](CO)C2)cn1 ZINC000019593836 348066069 /nfs/dbraw/zinc/06/60/69/348066069.db2.gz NTDLBNRJCRMNCJ-NSHDSACASA-N 0 1 251.330 0.480 40 0 CCABMN O=Cc1ccc(OCCCN2CCN(CCO)CC2)cc1 ZINC000019798065 348070784 /nfs/dbraw/zinc/07/07/84/348070784.db2.gz KMUYQLDZFFXMFZ-UHFFFAOYSA-N 0 1 292.379 0.878 40 0 CCABMN CC(=O)Nc1nnc(S(=O)(=O)NCCC(C)C)s1 ZINC000036182727 348160840 /nfs/dbraw/zinc/16/08/40/348160840.db2.gz VJUUARUNDTVOLG-UHFFFAOYSA-N 0 1 292.386 0.821 40 0 CCABMN CN(CC(=O)N1CCNCC1)C(=O)OC(C)(C)C ZINC000036285612 348163449 /nfs/dbraw/zinc/16/34/49/348163449.db2.gz ZCJYGHLUISNQNT-UHFFFAOYSA-N 0 1 257.334 0.285 40 0 CCABMN CN1CCN(CCNC(=O)c2cccnc2Cl)CC1 ZINC000037980396 348221055 /nfs/dbraw/zinc/22/10/55/348221055.db2.gz XFPBNGZODCJLOO-UHFFFAOYSA-N 0 1 282.775 0.712 40 0 CCABMN O=C([O-])Cn1cc(C[NH2+]CCNCCO)c2ccccc21 ZINC000062718622 348668976 /nfs/dbraw/zinc/66/89/76/348668976.db2.gz DMLXYUMHXKGFSH-UHFFFAOYSA-N 0 1 291.351 0.397 40 0 CCABMN O=S(=O)(NC[C@@H]1CNCc2ccnn21)c1ccccc1 ZINC000247301655 352409183 /nfs/dbraw/zinc/40/91/83/352409183.db2.gz FETVRLAOJQWJEH-LBPRGKRZSA-N 0 1 292.364 0.506 40 0 CCABMN O=C(COC[C@H]1CNCc2cncn21)N1CCCC1 ZINC000247747087 352425120 /nfs/dbraw/zinc/42/51/20/352425120.db2.gz SDGIMFCYBNLYRX-GFCCVEGCSA-N 0 1 264.329 0.166 40 0 CCABMN C[C@]1(C(N)=O)C[N@H+](Cc2cccc(C(=O)[O-])c2)CCO1 ZINC000257210419 352552077 /nfs/dbraw/zinc/55/20/77/352552077.db2.gz BUMWHBOBEDYAJP-CQSZACIVSA-N 0 1 278.308 0.461 40 0 CCABMN C[C@]1(C(N)=O)C[N@@H+](Cc2cccc(C(=O)[O-])c2)CCO1 ZINC000257210419 352552082 /nfs/dbraw/zinc/55/20/82/352552082.db2.gz BUMWHBOBEDYAJP-CQSZACIVSA-N 0 1 278.308 0.461 40 0 CCABMN CN(C)Cc1cnc([C@H]2CN(c3ncccn3)CCO2)[nH]1 ZINC000257215199 352552344 /nfs/dbraw/zinc/55/23/44/352552344.db2.gz CPCXBJPLOUTUID-GFCCVEGCSA-N 0 1 288.355 0.839 40 0 CCABMN O=C(NCC[C@@H]1CNCc2ccnn21)N1CCCC1 ZINC000306129314 354172878 /nfs/dbraw/zinc/17/28/78/354172878.db2.gz IAMALWKZZCGITJ-LLVKDONJSA-N 0 1 263.345 0.723 40 0 CCABMN COC[C@@H]1CN(C)C2(CN(C(=O)c3c[nH]c(C)n3)C2)C1 ZINC000585094015 359246011 /nfs/dbraw/zinc/24/60/11/359246011.db2.gz ZOAIQYGSHZCCBA-NSHDSACASA-N 0 1 278.356 0.511 40 0 CCABMN Cn1cnc2c1C[C@H](CO)N(CC1CCOCC1)C2 ZINC000585094579 359246199 /nfs/dbraw/zinc/24/61/99/359246199.db2.gz CFFATVGFINSUOL-GFCCVEGCSA-N 0 1 265.357 0.566 40 0 CCABMN CCOC[C@@H]1CN(C)C2(CN(C(=O)c3cnccn3)C2)C1 ZINC000585093931 359246262 /nfs/dbraw/zinc/24/62/62/359246262.db2.gz QBIVEERREPWZKT-LBPRGKRZSA-N 0 1 290.367 0.659 40 0 CCABMN Cc1cc(CN2CCC[C@]3(CN(C)C3=O)C2)n(C)n1 ZINC000585099453 359248886 /nfs/dbraw/zinc/24/88/86/359248886.db2.gz LDLFHRRTVXJIGX-AWEZNQCLSA-N 0 1 262.357 0.783 40 0 CCABMN O=C(NCC[C@@H]1CNCc2ccnn21)c1ccco1 ZINC000585112450 359250578 /nfs/dbraw/zinc/25/05/78/359250578.db2.gz QTRMVMLCVXEDHT-SNVBAGLBSA-N 0 1 260.297 0.941 40 0 CCABMN Cc1ccc(C[C@]2(CO)CN(CCC(N)=O)CCO2)cc1 ZINC000585275617 359256259 /nfs/dbraw/zinc/25/62/59/359256259.db2.gz HLRVVFFKSGXHJC-MRXNPFEDSA-N 0 1 292.379 0.476 40 0 CCABMN O=C(C[C@H]1CN(Cc2cccnc2)C[C@@H]1O)N1CCCC1 ZINC000585276077 359257901 /nfs/dbraw/zinc/25/79/01/359257901.db2.gz LTGQGGLQDCLDIU-GJZGRUSLSA-N 0 1 289.379 0.887 40 0 CCABMN CCCN(Cc1ccncc1C)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585290887 359262023 /nfs/dbraw/zinc/26/20/23/359262023.db2.gz IODOUOVYXNEBNA-KFWWJZLASA-N 0 1 280.368 0.723 40 0 CCABMN CCCCc1ncc(CN2C[C@@H]3NC(=O)CO[C@H]3C2)[nH]1 ZINC000257328727 190034833 /nfs/dbraw/zinc/03/48/33/190034833.db2.gz XGWDAJWYXJKDHT-RYUDHWBXSA-N 0 1 278.356 0.452 40 0 CCABMN CC(=O)N1CCCC[C@H]1C[N@@H+](CC(=O)[O-])C1CC1 ZINC000079405143 388995997 /nfs/dbraw/zinc/99/59/97/388995997.db2.gz RYTWNTJQHZGYQQ-LBPRGKRZSA-N 0 1 254.330 0.936 40 0 CCABMN CO[C@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1 ZINC000096200619 389051596 /nfs/dbraw/zinc/05/15/96/389051596.db2.gz MYFBREUCLLNPHD-STQMWFEESA-N 0 1 280.372 0.140 40 0 CCABMN CN1c2ccccc2[C@]2(CC[N@@H+](CC(=O)[O-])C2)C1=O ZINC000096244813 389056341 /nfs/dbraw/zinc/05/63/41/389056341.db2.gz UNBWOYGVSAXHLQ-CQSZACIVSA-N 0 1 260.293 0.691 40 0 CCABMN CCS(=O)(=O)[C@@H](CO)[C@H](N)c1cccc(N)c1 ZINC000096525210 389064460 /nfs/dbraw/zinc/06/44/60/389064460.db2.gz RNJQZRWJFYCAGV-WDEREUQCSA-N 0 1 258.343 0.064 40 0 CCABMN CO[C@H]1CN(Cc2cnn(C)c2)[C@@H]2CCCO[C@@H]21 ZINC000096057405 389044734 /nfs/dbraw/zinc/04/47/34/389044734.db2.gz JVSOWBXWYGORFQ-AGIUHOORSA-N 0 1 251.330 0.798 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)CO ZINC000242648946 389202904 /nfs/dbraw/zinc/20/29/04/389202904.db2.gz RMAFVSWNPSFVRM-HBNTYKKESA-N 0 1 275.757 0.540 40 0 CCABMN CC(C)NC(=O)N1CCN2[C@@H](C1)C[N@@H+](C)CC2(C)C ZINC000253394178 389268090 /nfs/dbraw/zinc/26/80/90/389268090.db2.gz ARSZFELVOXQWDT-GFCCVEGCSA-N 0 1 268.405 0.815 40 0 biogenic,in-vitro CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(N)CO ZINC000252517052 389265344 /nfs/dbraw/zinc/26/53/44/389265344.db2.gz ZDPQEINZCNRYAS-IJLUTSLNSA-N 0 1 255.339 0.277 40 0 CCABMN O=Cc1ccc(OCCN2CCN(CCO)CC2)cc1 ZINC000020131534 171019925 /nfs/dbraw/zinc/01/99/25/171019925.db2.gz AUTJZNCJUGOBBR-UHFFFAOYSA-N 0 1 278.352 0.488 40 0 CCABMN CN(C)S(=O)(=O)c1ccc(CN2CCC(O)CC2)cc1 ZINC000072202887 176341356 /nfs/dbraw/zinc/34/13/56/176341356.db2.gz DRANUZMUYHGZRM-UHFFFAOYSA-N 0 1 298.408 0.894 40 0 CCABMN Cn1nccc1C(=O)N1CCC[C@H]1c1[nH]ncc1C(N)=O ZINC000072388640 176393418 /nfs/dbraw/zinc/39/34/18/176393418.db2.gz IWHUUOAJAIYHLB-VIFPVBQESA-N 0 1 288.311 0.219 40 0 CCABMN O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@H]23)[C@@H]1O)OCO5 ZINC000003873173 275052686 /nfs/dbraw/zinc/05/26/86/275052686.db2.gz XGVJWXAYKUHDOO-BQDHKBFISA-N 0 1 287.315 0.749 40 0 CCABMN CN1CC[C@@H]2NS(=O)(=O)c3ccccc3O[C@H]2CC1 ZINC000096145688 277149977 /nfs/dbraw/zinc/14/99/77/277149977.db2.gz YRXWFDHCJVQBCI-QWRGUYRKSA-N 0 1 282.365 0.820 40 0 CCABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cnco1 ZINC000257297215 302329651 /nfs/dbraw/zinc/32/96/51/302329651.db2.gz RGIXZEYAAJOFNI-VIFPVBQESA-N 0 1 262.269 0.920 40 0 CCABMN C[NH2+]CCCNCc1ccc(OCC(=O)[O-])c(OC)c1 ZINC000062718539 327915616 /nfs/dbraw/zinc/91/56/16/327915616.db2.gz BHIACCFRPLMREF-UHFFFAOYSA-N 0 1 282.340 0.858 40 0 CCABMN O=C([O-])[C@@H]1CCC[N@@H+]1C[C@H](O)COc1ccccc1 ZINC000247390604 334279988 /nfs/dbraw/zinc/27/99/88/334279988.db2.gz LGSWAXAARQWUCZ-AAEUAGOBSA-N 0 1 265.309 0.975 40 0 CCABMN COCCC(=O)N1C[C@@H]2C[C@@H](c3n[nH]c(C)n3)O[C@@H]2C1 ZINC000096045887 185071631 /nfs/dbraw/zinc/07/16/31/185071631.db2.gz IIDCBYVZDBUNGS-GARJFASQSA-N 0 1 280.328 0.438 40 0 CCABMN CCS(=O)(=O)N1C[C@@H]2CN(Cc3ccccn3)C[C@H]2C1 ZINC000096053839 185076147 /nfs/dbraw/zinc/07/61/47/185076147.db2.gz UYMBLFJKFQJDIB-STQMWFEESA-N 0 1 295.408 0.795 40 0 CCABMN CCS(=O)(=O)N1CCC2(CN(C[C@@H]3CCOC3)C2)C1 ZINC000096070899 185086596 /nfs/dbraw/zinc/08/65/96/185086596.db2.gz LYDYBYAWKUZYEK-LBPRGKRZSA-N 0 1 288.413 0.380 40 0 CCABMN CC[N@H+]1CCC[C@H](n2nccc(C(=O)[O-])c2=O)C1 ZINC000095097643 349589821 /nfs/dbraw/zinc/58/98/21/349589821.db2.gz CBNAJVYYOVTXBB-VIFPVBQESA-N 0 1 251.286 0.598 40 0 CCABMN Cn1ccc(C(=O)N2CCC[C@H](c3cc(=O)n(C)[nH]3)C2)n1 ZINC000100677359 349659244 /nfs/dbraw/zinc/65/92/44/349659244.db2.gz YMOJZVNWBLYQCS-JTQLQIEISA-N 0 1 289.339 0.879 40 0 CCABMN Cc1nc(C)c(C(=O)NCCN2CCN(C)CC2)s1 ZINC000019560303 348065130 /nfs/dbraw/zinc/06/51/30/348065130.db2.gz HMERPOAEPMUQDU-UHFFFAOYSA-N 0 1 282.413 0.737 40 0 CCABMN Cc1ccc(NC(=O)C[C@H]([NH2+]CCN)C(=O)[O-])cc1 ZINC000039403914 348229730 /nfs/dbraw/zinc/22/97/30/348229730.db2.gz YMCMESUQAMSJMB-NSHDSACASA-N 0 1 265.313 0.325 40 0 CCABMN Cc1nn(C)cc1CN1C[C@H](C(=O)N(C)C)[C@H]2OCC[C@H]21 ZINC000108525948 186220938 /nfs/dbraw/zinc/22/09/38/186220938.db2.gz WYAQNORQTNGHMA-BFHYXJOUSA-N 0 1 292.383 0.406 40 0 CCABMN CCC(=O)Nc1nnc(S(=O)(=O)N[C@H](C)CC)s1 ZINC000223853368 351991051 /nfs/dbraw/zinc/99/10/51/351991051.db2.gz OPLODQAIHVIALN-ZCFIWIBFSA-N 0 1 292.386 0.963 40 0 CCABMN CCN(CC)C(=O)CN1CC[C@@H](OC)[C@H](CC(=O)NC)C1 ZINC000585278622 359259469 /nfs/dbraw/zinc/25/94/69/359259469.db2.gz USEITRAANGCDQK-CHWSQXEVSA-N 0 1 299.415 0.328 40 0 CCABMN COCc1nnc2n1CCN(Cc1cc(C)[nH]n1)[C@H](C)C2 ZINC000585096843 359248386 /nfs/dbraw/zinc/24/83/86/359248386.db2.gz BQCDGNWJEGMIIG-LLVKDONJSA-N 0 1 290.371 0.903 40 0 CCABMN CN(CC1(O)CCOCC1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000585284461 359260913 /nfs/dbraw/zinc/26/09/13/359260913.db2.gz SLFVXVFQSOMPNA-NSHDSACASA-N 0 1 277.386 0.037 40 0 CCABMN CCn1cnc2cc(NC(=O)[C@@H]3CNCCO3)ccc21 ZINC000257197529 190009966 /nfs/dbraw/zinc/00/99/66/190009966.db2.gz CBEPMGXZXYREPP-ZDUSSCGKSA-N 0 1 274.324 0.983 40 0 CCABMN CNc1nccnc1[C@@H]1CN(C(=O)c2cnc[nH]2)CCO1 ZINC000257320743 190033865 /nfs/dbraw/zinc/03/38/65/190033865.db2.gz VYKBENLHWQWQKX-JTQLQIEISA-N 0 1 288.311 0.455 40 0 CCABMN CN(C)CC(=O)N1CC[C@@]2(C1)c1ccccc1NC2=O ZINC000096244795 256831322 /nfs/dbraw/zinc/83/13/22/256831322.db2.gz LZSQITIETFKUIH-OAHLLOKOSA-N 0 1 273.336 0.670 40 0 CCABMN CCOC(=O)C1=C(O)C[C@](C)(O)[C@H](C(=O)OCC)[C@@H]1C ZINC000012437106 388784352 /nfs/dbraw/zinc/78/43/52/388784352.db2.gz OCWRIZLQAKGMPN-GJTWSCIVSA-N 0 1 286.324 0.705 40 0 CCABMN OCCN1CCO[C@@]2(CCCN(Cc3ccccn3)C2)C1 ZINC000096226820 389054203 /nfs/dbraw/zinc/05/42/03/389054203.db2.gz DVKKXZXGOYQXEV-INIZCTEOSA-N 0 1 291.395 0.741 40 0 CCABMN O=C([O-])C[N@H+]1C[C@@H]2CC[C@H](C1)C2C(=O)NCc1ccco1 ZINC000096252362 389056919 /nfs/dbraw/zinc/05/69/19/389056919.db2.gz KZSFOEFLTWJKIS-BVUQATHDSA-N 0 1 292.335 0.938 40 0 CCABMN O=S1(=O)NC[C@H]2CCN(Cc3cccnc3)CC[C@H]21 ZINC000096263662 389057718 /nfs/dbraw/zinc/05/77/18/389057718.db2.gz QXWQKWFDWJSIKS-CHWSQXEVSA-N 0 1 281.381 0.595 40 0 CCABMN OCc1cc(CC2(NC3CCOCC3)COC2)no1 ZINC000096296155 389058853 /nfs/dbraw/zinc/05/88/53/389058853.db2.gz MEZQJSGVEPWPOJ-UHFFFAOYSA-N 0 1 268.313 0.247 40 0 biogenic,in-vitro CCABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1ccncn1 ZINC000257305845 389269688 /nfs/dbraw/zinc/26/96/88/389269688.db2.gz SRUPQODAMOZNNY-NSHDSACASA-N 0 1 273.296 0.722 40 0 CCABMN Cc1cc(=O)oc2cc(NC(=O)[C@H](N)CO)ccc12 ZINC000005273817 170081494 /nfs/dbraw/zinc/08/14/94/170081494.db2.gz QAFWDHVUVKEUMK-SNVBAGLBSA-N 0 1 262.265 0.360 40 0 CCABMN COC(=O)c1ccc2c(c1)c(=O)cc(C)n2Cc1nn[nH]n1 ZINC000040175744 174201632 /nfs/dbraw/zinc/20/16/32/174201632.db2.gz GMPRDIAXQDAQTL-UHFFFAOYSA-N 0 1 299.290 0.658 40 0 CCABMN Cc1nc(C2CCN(CC(N)=O)CC2)cc(=O)[nH]1 ZINC000072361129 176376810 /nfs/dbraw/zinc/37/68/10/176376810.db2.gz HFWRUDDTZGXDJK-UHFFFAOYSA-N 0 1 250.302 0.155 40 0 CCABMN OCCc1cc([C@H]2CN(CC3CC3)CCO2)n[nH]1 ZINC000072383322 176388682 /nfs/dbraw/zinc/38/86/82/176388682.db2.gz LOGYWGSLTMTVHQ-CYBMUJFWSA-N 0 1 251.330 0.728 40 0 CCABMN Cc1noc(C2(C)CCN(C(=O)CN(C)C)CC2)n1 ZINC000072385968 176391183 /nfs/dbraw/zinc/39/11/83/176391183.db2.gz RIYKNHAHOXKEGM-UHFFFAOYSA-N 0 1 266.345 0.820 40 0 CCABMN CN1CCC(=C2C(=O)N(C)C(=O)N(C)C2=O)CC1 ZINC000095098273 277023582 /nfs/dbraw/zinc/02/35/82/277023582.db2.gz MXDRRGRTCBDXKH-UHFFFAOYSA-N 0 1 251.286 0.059 40 0 CCABMN CCCC1(CCSC(N)=[NH2+])C(=O)[N-]C(=O)NC1=O ZINC000004897617 326812828 /nfs/dbraw/zinc/81/28/28/326812828.db2.gz FMZMXVJVNDFANB-UHFFFAOYSA-N 0 1 272.330 0.156 40 0 CCABMN CNC(=O)[C@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2ccccn2)C1 ZINC000096057649 185077421 /nfs/dbraw/zinc/07/74/21/185077421.db2.gz JESFBCHVOYZBEJ-IACUBPJLSA-N 0 1 275.352 0.807 40 0 CCABMN CNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2ccccn2)C1 ZINC000096057649 185077423 /nfs/dbraw/zinc/07/74/23/185077423.db2.gz JESFBCHVOYZBEJ-IACUBPJLSA-N 0 1 275.352 0.807 40 0 CCABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2cccnc2)O1 ZINC000096057533 185078034 /nfs/dbraw/zinc/07/80/34/185078034.db2.gz SGFCMKOYYFCWJI-MGPQQGTHSA-N 0 1 275.352 0.950 40 0 CCABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cccnc2)O1 ZINC000096057533 185078035 /nfs/dbraw/zinc/07/80/35/185078035.db2.gz SGFCMKOYYFCWJI-MGPQQGTHSA-N 0 1 275.352 0.950 40 0 CCABMN C[C@@H]1NC(=O)COC12CCN(Cc1cccnc1)CC2 ZINC000096062199 185082956 /nfs/dbraw/zinc/08/29/56/185082956.db2.gz SAYRMZZMQOTKBI-LBPRGKRZSA-N 0 1 275.352 0.951 40 0 CCABMN C[C@@H]1NC(=O)COC12CCN(Cc1cnn(C)c1)CC2 ZINC000096062193 185083079 /nfs/dbraw/zinc/08/30/79/185083079.db2.gz FXCOBVCZXBLDRO-NSHDSACASA-N 0 1 278.356 0.290 40 0 CCABMN Cn1c(=O)cc(O)c2cccc(OC[C@H](O)C(C)(C)O)c21 ZINC000100762661 349659221 /nfs/dbraw/zinc/65/92/21/349659221.db2.gz SIUJYZAVXLAJJO-LBPRGKRZSA-N 0 1 293.319 0.755 40 0 biogenic CCABMN CN(Cc1c[nH+]c(N)nc1N)c1ccc(C(=O)[O-])cc1 ZINC000001704536 347960538 /nfs/dbraw/zinc/96/05/38/347960538.db2.gz VWMCYMOTRDTKQI-UHFFFAOYSA-N 0 1 273.296 0.976 40 0 CCABMN Nc1cc(N)nc(SCC(=O)NC[C@H]2CCCO2)n1 ZINC000000420140 347947568 /nfs/dbraw/zinc/94/75/68/347947568.db2.gz ANSIKCDVTLBCLR-SSDOTTSWSA-N 0 1 283.357 0.028 40 0 CCABMN O=C(NCCCN1CCOCC1)c1n[nH]cc1Cl ZINC000017007123 348051777 /nfs/dbraw/zinc/05/17/77/348051777.db2.gz ZQLNBCJHQFVBIW-UHFFFAOYSA-N 0 1 272.736 0.515 40 0 CCABMN OC[C@@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)C1 ZINC000072397386 348922697 /nfs/dbraw/zinc/92/26/97/348922697.db2.gz MLGWSRAYMBHDGQ-CYBMUJFWSA-N 0 1 292.383 0.518 40 0 CCABMN CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CO ZINC000218492451 351959175 /nfs/dbraw/zinc/95/91/75/351959175.db2.gz YCFCQWGIZJQVDB-DCAQKATOSA-N 0 1 259.302 0.026 40 0 CCABMN O=C(C[C@H]1CNCc2ccnn21)NCC1CCOCC1 ZINC000247855368 352426956 /nfs/dbraw/zinc/42/69/56/352426956.db2.gz KIZHEJYENWUYLO-ZDUSSCGKSA-N 0 1 278.356 0.460 40 0 CCABMN CN(C)Cc1cnc([C@@H]2CN(c3ncccn3)CCO2)[nH]1 ZINC000257215200 352552225 /nfs/dbraw/zinc/55/22/25/352552225.db2.gz CPCXBJPLOUTUID-LBPRGKRZSA-N 0 1 288.355 0.839 40 0 CCABMN CCOC[C@@H]1CCN(C)C2(CN(C(=O)c3ccn[nH]3)C2)C1 ZINC000306135282 354172702 /nfs/dbraw/zinc/17/27/02/354172702.db2.gz OMLXCSIRGWUFOR-GFCCVEGCSA-N 0 1 292.383 0.983 40 0 CCABMN CNC(=O)C[C@@H]1CN(CC2CCOCC2)Cc2ccnn21 ZINC000585112505 359249941 /nfs/dbraw/zinc/24/99/41/359249941.db2.gz QJYDTLMGNYJVOS-CQSZACIVSA-N 0 1 292.383 0.803 40 0 CCABMN COCCN1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 ZINC000257221586 190014506 /nfs/dbraw/zinc/01/45/06/190014506.db2.gz DPTBTOFGVSSHIQ-CHWSQXEVSA-N 0 1 255.289 0.896 40 0 CCABMN CN(C)CC(=O)N1C[C@@H]2CC[C@@H](Nc3cnccn3)[C@@H]2C1 ZINC000257292120 190027821 /nfs/dbraw/zinc/02/78/21/190027821.db2.gz QKCNJBJVSOPPQC-YNEHKIRRSA-N 0 1 289.383 0.687 40 0 CCABMN CNc1nccnc1[C@H]1CN(C(=O)c2ccn[nH]2)CCO1 ZINC000257297503 190029653 /nfs/dbraw/zinc/02/96/53/190029653.db2.gz RHNDCBBASQTLPZ-SNVBAGLBSA-N 0 1 288.311 0.455 40 0 CCABMN O=C([O-])[C@H]1Cc2nc[nH]c2[C@H](c2ccc3c(c2)OCO3)[NH2+]1 ZINC000005067419 304208027 /nfs/dbraw/zinc/20/80/27/304208027.db2.gz PIUONSSETPGSLY-SKDRFNHKSA-N 0 1 287.275 0.827 40 0 CCABMN O=C([O-])C[N@H+]1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@@H]21 ZINC000096250106 256834780 /nfs/dbraw/zinc/83/47/80/256834780.db2.gz SZOQXYYGRFYPCR-GMXVVIOVSA-N 0 1 293.323 0.419 40 0 CCABMN CC(=O)N1CCC(c2nnc3n2CCN(C)C3)CC1 ZINC000072352910 388961342 /nfs/dbraw/zinc/96/13/42/388961342.db2.gz BRKAKKMYFBUOHT-UHFFFAOYSA-N 0 1 263.345 0.449 40 0 CCABMN COCC(=O)N1CC2(C1)CCN(Cc1ccncc1)C2 ZINC000096202556 389051659 /nfs/dbraw/zinc/05/16/59/389051659.db2.gz ZFWDCXJYPUFCKP-UHFFFAOYSA-N 0 1 275.352 0.762 40 0 CCABMN Cc1csc(CN2C[C@@H]3COC[C@]3(C(=O)N(C)C)C2)n1 ZINC000096206376 389052797 /nfs/dbraw/zinc/05/27/97/389052797.db2.gz QRFNNNACIGIULE-BXUZGUMPSA-N 0 1 295.408 0.988 40 0 CCABMN COCCN1CC[C@@]2(CCCN(C(=O)CN(C)C)C2)C1=O ZINC000096224013 389054119 /nfs/dbraw/zinc/05/41/19/389054119.db2.gz ZYXDYOFHLIBNFD-OAHLLOKOSA-N 0 1 297.399 0.036 40 0 CCABMN CC(=O)N1CCO[C@@H]2CCN(C(=O)c3ccn[nH]3)CC[C@@H]21 ZINC000096249509 389056691 /nfs/dbraw/zinc/05/66/91/389056691.db2.gz NGTBVCONFQYKHK-QWHCGFSZSA-N 0 1 292.339 0.262 40 0 CCABMN OCCN1CCO[C@@H]2[C@@H](Cn3ccnc3)CC[C@H]21 ZINC000096250347 389057035 /nfs/dbraw/zinc/05/70/35/389057035.db2.gz PHGYABWWMIDBIO-JHJVBQTASA-N 0 1 251.330 0.355 40 0 CCABMN CC1(C)CC(N2CCN(CCO)CC2)=CC(=S)N1 ZINC000022862592 275808601 /nfs/dbraw/zinc/80/86/01/275808601.db2.gz POHBPMZVOIDPOU-UHFFFAOYSA-N 0 1 269.414 0.991 40 0 CCABMN CO[C@@H]1CC[C@@H](NC(=O)c2n[nH]c3ccccc32)[C@H]1O ZINC000257285862 277295419 /nfs/dbraw/zinc/29/54/19/277295419.db2.gz PJFRNDPDIWZTEW-NQBHXWOUSA-N 0 1 275.308 0.831 40 0 CCABMN Cc1cc(C)nc(-n2nc3[nH]c4c(c(O)c-3c2=O)CCC4)n1 ZINC000014607085 301260393 /nfs/dbraw/zinc/26/03/93/301260393.db2.gz XHLFGSRZBXQVOM-UHFFFAOYSA-N 0 1 297.318 0.903 40 0 CCABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1ccnnc1 ZINC000257201538 302330070 /nfs/dbraw/zinc/33/00/70/302330070.db2.gz AHZXKKIKUWWHNN-LLVKDONJSA-N 0 1 273.296 0.722 40 0 CCABMN Cc1nc(N(C)CC(=O)[O-])cc(N2CCCC2)[nH+]1 ZINC000217508958 567172296 /nfs/dbraw/zinc/17/22/96/567172296.db2.gz RHNCHJZTOQQMFZ-UHFFFAOYSA-N 0 1 250.302 0.906 40 0 CCABMN Cn1cc(CNC[C@@H]2OCCc3cn(C)nc32)cn1 ZINC000096044267 185071928 /nfs/dbraw/zinc/07/19/28/185071928.db2.gz CTDAPLJDKQBGHK-LBPRGKRZSA-N 0 1 261.329 0.557 40 0 CCABMN CNC(=O)[C@@H]1C[C@H]2CN(C(=O)N(C)C)C[C@H]2N1C(C)C ZINC000096054246 185075398 /nfs/dbraw/zinc/07/53/98/185075398.db2.gz AWQFWEGKJUHJJL-SDDRHHMPSA-N 0 1 282.388 0.197 40 0 CCABMN COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2ccco2)O1 ZINC000096055569 185076781 /nfs/dbraw/zinc/07/67/81/185076781.db2.gz FTTYXNWOJVPDAH-MCIONIFRSA-N 0 1 294.351 0.774 40 0 CCABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2cnn(C)c2)O1 ZINC000096057528 185077133 /nfs/dbraw/zinc/07/71/33/185077133.db2.gz ZJGHPKKMDSHUMN-JHJVBQTASA-N 0 1 278.356 0.288 40 0 CCABMN CNC(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1 ZINC000096057528 185077135 /nfs/dbraw/zinc/07/71/35/185077135.db2.gz ZJGHPKKMDSHUMN-JHJVBQTASA-N 0 1 278.356 0.288 40 0 CCABMN CC(=O)N1CCO[C@@H]2CCN(Cc3cncn3C)CC[C@@H]21 ZINC000096082299 185092649 /nfs/dbraw/zinc/09/26/49/185092649.db2.gz ZBRCCLLBAJNSRH-LSDHHAIUSA-N 0 1 292.383 0.632 40 0 CCABMN CN(C)C(=O)NC[C@]12COC[C@H]1CN(Cc1ccoc1)C2 ZINC000096108292 185100179 /nfs/dbraw/zinc/10/01/79/185100179.db2.gz JWIZCOWJUHKYPY-HIFRSBDPSA-N 0 1 293.367 0.999 40 0 CCABMN CNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 ZINC000222803793 530037553 /nfs/dbraw/zinc/03/75/53/530037553.db2.gz HOGGKFPHWQTIAZ-UHFFFAOYSA-N 0 1 264.332 0.041 40 0 CCABMN CC1(C)C(=O)[C@]2(C(=O)N3CCNCC3)CC[C@H]1C2 ZINC000085385544 179046181 /nfs/dbraw/zinc/04/61/81/179046181.db2.gz SOOJMVUQHXUCBV-HZMBPMFUSA-N 0 1 250.342 0.814 40 0 CCABMN CC1(C)[C@H]2CC[C@]1(C(=O)N1CCNCC1)C(=O)C2 ZINC000085385726 179046531 /nfs/dbraw/zinc/04/65/31/179046531.db2.gz JABAOMYJRWSLEM-IINYFYTJSA-N 0 1 250.342 0.814 40 0 CCABMN C/C=c1/[nH]c(=O)/c(=C/C=C\c2ccccc2)[nH]c1=O ZINC000017108925 348052546 /nfs/dbraw/zinc/05/25/46/348052546.db2.gz HVBJJEXHVVYKLJ-MEKZTCCVSA-N 0 1 254.289 0.358 40 0 CCABMN O=C([O-])c1cccc(C[NH+]2CCN(CCO)CC2)c1 ZINC000019201149 348058062 /nfs/dbraw/zinc/05/80/62/348058062.db2.gz VRLYFZXGDZTRKP-UHFFFAOYSA-N 0 1 264.325 0.495 40 0 CCABMN O=C([O-])C[N@H+](Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000032128844 348131201 /nfs/dbraw/zinc/13/12/01/348131201.db2.gz GKJTWLTXOZXEEV-LBPRGKRZSA-N 0 1 283.349 0.760 40 0 CCABMN O=C([O-])C[N@@H+](Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000032128844 348131204 /nfs/dbraw/zinc/13/12/04/348131204.db2.gz GKJTWLTXOZXEEV-LBPRGKRZSA-N 0 1 283.349 0.760 40 0 CCABMN C[C@@H]1[C@H](N)C(=O)N1c1cnn(C[C@@H]2CCCO2)c1 ZINC000225778449 352013740 /nfs/dbraw/zinc/01/37/40/352013740.db2.gz JOLUGHJPRCCJCV-MIMYLULJSA-N 0 1 250.302 0.125 40 0 CCABMN CNC(=O)[C@@H](C1CC1)N1CCC[C@H]1C(=O)NC(C)C ZINC000225404396 352003159 /nfs/dbraw/zinc/00/31/59/352003159.db2.gz DHNYLVZZRLRMSQ-NWDGAFQWSA-N 0 1 267.373 0.500 40 0 biogenic,in-vitro CCABMN Cc1nn(C)c(C)c1CC(=O)NCCN1CC=CCC1 ZINC000280274895 353352198 /nfs/dbraw/zinc/35/21/98/353352198.db2.gz PUZLYAMXNOAAQB-UHFFFAOYSA-N 0 1 276.384 0.958 40 0 CCABMN C[C@H](CO)Nc1nc(NCc2ccccn2)cc(C2CC2)n1 ZINC000329067982 354252082 /nfs/dbraw/zinc/25/20/82/354252082.db2.gz YLNFCFLXJUHABA-LLVKDONJSA-N 0 1 299.378 0.998 40 0 CCABMN OCCNc1nc(NCc2cccnc2)cc(C2CC2)n1 ZINC000329011479 202150724 /nfs/dbraw/zinc/15/07/24/202150724.db2.gz MFBPCPQTCGGSHZ-UHFFFAOYSA-N 0 1 285.351 0.609 40 0 CCABMN CO[C@]1(CCC(N)=O)CCCN(Cc2c[nH]nc2C)C1 ZINC000585276022 359258383 /nfs/dbraw/zinc/25/83/83/359258383.db2.gz LCXDSJZTXIYGGE-AWEZNQCLSA-N 0 1 280.372 0.965 40 0 CCABMN COCc1nnc2n1CCN(Cc1cc(C)[nH]n1)[C@@H](C)C2 ZINC000585096848 359247959 /nfs/dbraw/zinc/24/79/59/359247959.db2.gz BQCDGNWJEGMIIG-NSHDSACASA-N 0 1 290.371 0.903 40 0 CCABMN COCc1nnc(C2CCN([C@H]3COC[C@@H]3O)CC2)o1 ZINC000257313797 190031744 /nfs/dbraw/zinc/03/17/44/190031744.db2.gz UUEIELZHDFPAID-QWRGUYRKSA-N 0 1 283.328 0.155 40 0 CCABMN COCCC(=O)N1CCc2ncc(CN(C)C)n2CC1 ZINC000096196820 389050539 /nfs/dbraw/zinc/05/05/39/389050539.db2.gz KASAXVBDZBQHLA-UHFFFAOYSA-N 0 1 280.372 0.366 40 0 CCABMN NNc1nc2ccccc2c(=O)n1CCc1cnc[nH]1 ZINC000408712847 389376232 /nfs/dbraw/zinc/37/62/32/389376232.db2.gz WRDAYQCXKNFVLH-UHFFFAOYSA-N 0 1 270.296 0.648 40 0 CCABMN CC(C)C[C@@H](C(=O)[O-])[N@H+]1CCCN(S(C)(=O)=O)CC1 ZINC000578778018 390902235 /nfs/dbraw/zinc/90/22/35/390902235.db2.gz DKXUHAKLESONHY-NSHDSACASA-N 0 1 292.401 0.453 40 0 CCABMN CC(c1ccc(O)cc1O)=C1C(=O)NC(=O)NC1=O ZINC000005454447 170100503 /nfs/dbraw/zinc/10/05/03/170100503.db2.gz WQYGEMRHHQLUBO-UHFFFAOYSA-N 0 1 262.221 0.237 40 0 CCABMN O=C(NCCc1nc(-c2ccncc2)n[nH]1)c1ccn[nH]1 ZINC000072373549 176384513 /nfs/dbraw/zinc/38/45/13/176384513.db2.gz RIGJFKWOLQEDEI-UHFFFAOYSA-N 0 1 283.295 0.562 40 0 CCABMN CC(=O)N[C@@H]1CCCC[C@@H]1[N@@H+](CC(=O)[O-])C1CC1 ZINC000079405166 278141015 /nfs/dbraw/zinc/14/10/15/278141015.db2.gz GGNLZSJAXLXQDL-NEPJUHHUSA-N 0 1 254.330 0.983 40 0 CCABMN COC(=O)C(=O)C(C(C)=O)C(=O)NCc1ccccc1 ZINC000102962709 349687469 /nfs/dbraw/zinc/68/74/69/349687469.db2.gz IOIJZIILEHAMOE-LLVKDONJSA-N 0 1 277.276 0.250 40 0 CCABMN O=C1NC(=O)/C(=C\c2ccc3c(c2[N+](=O)[O-])OCO3)N1 ZINC000006226418 348004685 /nfs/dbraw/zinc/00/46/85/348004685.db2.gz JKFKDBFUMCWTLA-ZZXKWVIFSA-N 0 1 277.192 0.504 40 0 CCABMN Nc1ccccc1OCCN1CCN(CCO)CC1 ZINC000019798154 348070948 /nfs/dbraw/zinc/07/09/48/348070948.db2.gz LQQFQLWGGHYWDN-UHFFFAOYSA-N 0 1 265.357 0.258 40 0 CCABMN COc1ccc(C(=O)Nc2cnc3nc[nH]n3c2=O)cc1 ZINC000014291652 348035680 /nfs/dbraw/zinc/03/56/80/348035680.db2.gz GMPIRBYUBULCNA-UHFFFAOYSA-N 0 1 285.263 0.679 40 0 CCABMN COCCNC(=O)c1ccc(N2CCN(C)CC2)c(N)c1 ZINC000225439503 352005449 /nfs/dbraw/zinc/00/54/49/352005449.db2.gz IWLSJYXTWXSPPI-UHFFFAOYSA-N 0 1 292.383 0.397 40 0 CCABMN O=C(C[C@H]1CNCc2ccnn21)NCCc1ccncc1 ZINC000247863234 352426998 /nfs/dbraw/zinc/42/69/98/352426998.db2.gz NKTQFRHSHROLSU-AWEZNQCLSA-N 0 1 285.351 0.671 40 0 CCABMN O=C(c1ccc2[nH]nnc2c1)N1CCOC[C@@H]1c1cc[nH]n1 ZINC000257269800 352552284 /nfs/dbraw/zinc/55/22/84/352552284.db2.gz MRKJYEJWLXBZDA-CYBMUJFWSA-N 0 1 298.306 0.895 40 0 CCABMN CO[C@H]1CN(C(=O)c2ccn[nH]2)CC[C@@]12CCCO2 ZINC000257329997 352553107 /nfs/dbraw/zinc/55/31/07/352553107.db2.gz XMILJNYVJCROMC-AAEUAGOBSA-N 0 1 265.313 0.820 40 0 CCABMN CCS(=O)(=O)N1CC2(C1)C[C@H](CO)CN2CC1CC1 ZINC000585093871 359246425 /nfs/dbraw/zinc/24/64/25/359246425.db2.gz LTUVLWIGLUZMJP-LBPRGKRZSA-N 0 1 288.413 0.115 40 0 CCABMN CCn1cc(CN2C[C@@H](C(=O)NC)C[C@H]3OCC[C@H]32)cn1 ZINC000585108698 359249250 /nfs/dbraw/zinc/24/92/50/359249250.db2.gz CGJBNGNZQXORAE-BFHYXJOUSA-N 0 1 292.383 0.628 40 0 CCABMN Cn1ccc(CN2C[C@H](c3ccccc3)[C@@H](O)[C@H]2CO)n1 ZINC000585292481 359263380 /nfs/dbraw/zinc/26/33/80/359263380.db2.gz JNFODYJCHLDMNQ-BZUAXINKSA-N 0 1 287.363 0.741 40 0 CCABMN CC(=O)N1CCN(Cc2ccc(F)cc2)C[C@@H](C(N)=O)C1 ZINC000257239428 190017843 /nfs/dbraw/zinc/01/78/43/190017843.db2.gz HPELCDHKGKAOGT-CYBMUJFWSA-N 0 1 293.342 0.591 40 0 CCABMN O=C(c1ccn[nH]1)N1C[C@@H](O)[C@H](Oc2cccc(F)c2)C1 ZINC000257250899 190019789 /nfs/dbraw/zinc/01/97/89/190019789.db2.gz JOMSTWXYRKEBKR-CHWSQXEVSA-N 0 1 291.282 0.813 40 0 CCABMN CC(=O)N[C@H]1CCN(Cc2cnn(C)c2C)CC[C@@H]1O ZINC000257272348 190023852 /nfs/dbraw/zinc/02/38/52/190023852.db2.gz NCBOKCJIJPLIOV-KBPBESRZSA-N 0 1 280.372 0.190 40 0 CCABMN COCC[C@H]1CCOC12CN(C(=O)CN(C)C)C2 ZINC000247946945 285180244 /nfs/dbraw/zinc/18/02/44/285180244.db2.gz BCKCKYHJCAZGAX-NSHDSACASA-N 0 1 256.346 0.202 40 0 CCABMN COC(=O)C1=C(O)[C@]2(C)C[C@H](C(=O)OC)C(=O)[C@](C)(C1)C2 ZINC000005030028 388761297 /nfs/dbraw/zinc/76/12/97/388761297.db2.gz JVFSSAWZIPKBLE-PVFTVIPPSA-N 0 1 296.319 0.913 40 0 CCABMN CN1CCN(CCNC(=O)c2cccc(F)c2)CC1 ZINC000073119761 388973782 /nfs/dbraw/zinc/97/37/82/388973782.db2.gz URDZIDKALHSTMI-UHFFFAOYSA-N 0 1 265.332 0.803 40 0 CCABMN O=c1nc(N2CCC[NH2+]CC2)[n-]c2ccsc21 ZINC000096515921 389062710 /nfs/dbraw/zinc/06/27/10/389062710.db2.gz UIZDPXZAVHASDM-UHFFFAOYSA-N 0 1 250.327 0.784 40 0 CCABMN NCc1nnc2c(=O)n(-c3ccccc3F)ccn12 ZINC000096516540 389062732 /nfs/dbraw/zinc/06/27/32/389062732.db2.gz KCZJXQILKYGIDS-UHFFFAOYSA-N 0 1 259.244 0.478 40 0 CCABMN O=C(c1[nH]nc2c1CNCC2)N1CCSCC1 ZINC000096516089 389062791 /nfs/dbraw/zinc/06/27/91/389062791.db2.gz YLWRCYLGXJKPNO-UHFFFAOYSA-N 0 1 252.343 0.244 40 0 CCABMN CCS(=O)(=O)[C@@H](CO)[C@H](N)c1ccc(C)cc1 ZINC000096525219 389064775 /nfs/dbraw/zinc/06/47/75/389064775.db2.gz GGSPFSFJGRUMBT-NWDGAFQWSA-N 0 1 257.355 0.790 40 0 CCABMN CC(C)(C)OC(=O)CN[C@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000098181603 389070474 /nfs/dbraw/zinc/07/04/74/389070474.db2.gz AAIVPTPBNOYPFV-JTQLQIEISA-N 0 1 272.345 0.467 40 0 CCABMN CN1C[C@@H](C(=O)N2CCN3CCCC[C@H]3C2)CC1=O ZINC000245240304 389204607 /nfs/dbraw/zinc/20/46/07/389204607.db2.gz QPKBBDICFQIPDY-RYUDHWBXSA-N 0 1 265.357 0.161 40 0 CCABMN CCS(=O)(=O)N1CCN2C[C@H](OCC3CC3)C[C@H]2C1 ZINC000253490145 389268100 /nfs/dbraw/zinc/26/81/00/389268100.db2.gz HPVBSMKDWJQRSM-QWHCGFSZSA-N 0 1 288.413 0.521 40 0 CCABMN CS(=O)(=O)NCC[C@@H]1CCOC12CN(CC1CC1)C2 ZINC000247488196 389240355 /nfs/dbraw/zinc/24/03/55/389240355.db2.gz APRNHUIAHUNGNY-GFCCVEGCSA-N 0 1 288.413 0.427 40 0 CCABMN COc1ccc(NC(=O)C[C@@H]([NH2+]CCN)C(=O)[O-])cc1 ZINC000039715043 174171538 /nfs/dbraw/zinc/17/15/38/174171538.db2.gz PEZKUALFVLADAM-LLVKDONJSA-N 0 1 281.312 0.025 40 0 CCABMN Cc1cn[nH]c1[C@H]1CCCN1C(=O)CN1CCOCC1 ZINC000072364162 176379042 /nfs/dbraw/zinc/37/90/42/176379042.db2.gz UFYGTANJJFFGSY-GFCCVEGCSA-N 0 1 278.356 0.714 40 0 CCABMN CN(C)c1cccc(C[C@H]2COCC[N@@H+](CC(=O)[O-])C2)n1 ZINC000072388157 176393197 /nfs/dbraw/zinc/39/31/97/176393197.db2.gz YJLMDWGUWFEWML-GFCCVEGCSA-N 0 1 293.367 0.723 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(N)CO ZINC000218086719 276392515 /nfs/dbraw/zinc/39/25/15/276392515.db2.gz FOMFHAUXNVGRLJ-XQQFMLRXSA-N 0 1 285.365 0.286 40 0 CCABMN CN(C)C(=O)[C@H]1CN(C)CCN1Cc1ccncc1 ZINC000248017527 334293567 /nfs/dbraw/zinc/29/35/67/334293567.db2.gz QMPNGAZIHAWSKC-CYBMUJFWSA-N 0 1 262.357 0.286 40 0 CCABMN CC(C)(C)OC(=O)N[C@H]1CCCN(c2nc(N)n[nH]2)C1 ZINC000575415088 545102326 /nfs/dbraw/zinc/10/23/26/545102326.db2.gz PAFZXAKMWMXZJN-QMMMGPOBSA-N 0 1 282.348 0.880 40 0 CCABMN Cc1cccc(CN2CCC3(CC2)C(=O)NCCN3C)n1 ZINC000096077109 185089636 /nfs/dbraw/zinc/08/96/36/185089636.db2.gz RYBKAFNFUACLHU-UHFFFAOYSA-N 0 1 288.395 0.786 40 0 CCABMN Cn1[nH]c([C@@H]2CCCN(S(C)(=O)=O)C2)cc1=O ZINC000100710839 349659492 /nfs/dbraw/zinc/65/94/92/349659492.db2.gz XYONQSBRILWLPN-MRVPVSSYSA-N 0 1 259.331 0.265 40 0 CCABMN C/C=C\C=c1/[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O ZINC000104203211 349712048 /nfs/dbraw/zinc/71/20/48/349712048.db2.gz BLJUUFICOYJFEX-LGNVPCFMSA-N 0 1 254.289 0.249 40 0 CCABMN C[C@H]1Cc2cc(C=C3C(=O)NC(=O)NC3=O)ccc2O1 ZINC000010298655 348014725 /nfs/dbraw/zinc/01/47/25/348014725.db2.gz YWAZVFNWVVXALE-ZETCQYMHSA-N 0 1 272.260 0.759 40 0 CCABMN COCCc1ncc(CN2CC[C@@H](CO)C2)cn1 ZINC000019593835 348066029 /nfs/dbraw/zinc/06/60/29/348066029.db2.gz NTDLBNRJCRMNCJ-LLVKDONJSA-N 0 1 251.330 0.480 40 0 CCABMN CCc1c(COC)nc(N2CCN(CC)CC2)[nH]c1=O ZINC000022448395 348082420 /nfs/dbraw/zinc/08/24/20/348082420.db2.gz PFRCFTBWWMJFIJ-UHFFFAOYSA-N 0 1 280.372 0.621 40 0 CCABMN COCCN1C(=O)CO[C@H]2CN(Cc3ccccc3)C[C@H]21 ZINC000067897271 348789607 /nfs/dbraw/zinc/78/96/07/348789607.db2.gz SUFMNMRHPZAGDB-CABCVRRESA-N 0 1 290.363 0.745 40 0 biogenic,in-vitro CCABMN CCC(=O)Nc1nnc(S(=O)(=O)NCC(C)C)s1 ZINC000225783402 352015034 /nfs/dbraw/zinc/01/50/34/352015034.db2.gz NLMSBQPFXRIERP-UHFFFAOYSA-N 0 1 292.386 0.821 40 0 CCABMN Nc1nc(S(=O)(=O)Cc2cccc(F)c2)n[n-]1 ZINC000225970027 352018358 /nfs/dbraw/zinc/01/83/58/352018358.db2.gz FHOSSKJWMKUVHH-UHFFFAOYSA-N 0 1 256.262 0.500 40 0 CCABMN Nc1nc(S(=O)(=O)Cc2cccc(F)c2)n[nH]1 ZINC000225970027 352018361 /nfs/dbraw/zinc/01/83/61/352018361.db2.gz FHOSSKJWMKUVHH-UHFFFAOYSA-N 0 1 256.262 0.500 40 0 CCABMN C[C@H]1c2nc(CC(=O)N3CCOCC3)cn2CCN1C ZINC000248092047 352431638 /nfs/dbraw/zinc/43/16/38/352431638.db2.gz CHJCLLMUDQCMFZ-NSHDSACASA-N 0 1 278.356 0.291 40 0 CCABMN O=C(COCC[C@@H]1CNCc2ccnn21)N1CCCC1 ZINC000306138880 354172918 /nfs/dbraw/zinc/17/29/18/354172918.db2.gz SJYJCZCIYXSFMM-CYBMUJFWSA-N 0 1 278.356 0.557 40 0 CCABMN CC[C@@H]1CN(C(=O)C(C)(C)COC)CCN1C[C@H](C)O ZINC000330457172 354366019 /nfs/dbraw/zinc/36/60/19/354366019.db2.gz OFBXYFYDHXENDW-QWHCGFSZSA-N 0 1 286.416 0.963 40 0 CCABMN CN1C[C@H](CO)CC12CN(C(=O)C1CC=CC1)C2 ZINC000585093900 359246456 /nfs/dbraw/zinc/24/64/56/359246456.db2.gz ODWZXTKHSBSQSG-LLVKDONJSA-N 0 1 250.342 0.478 40 0 CCABMN O=C(N[C@@H]1CCC[C@@H](O)[C@@H]1O)c1cccc(F)c1O ZINC000257277596 190025807 /nfs/dbraw/zinc/02/58/07/190025807.db2.gz NYPXEAHKUMCMII-CKYFFXLPSA-N 0 1 269.272 0.535 40 0 CCABMN Cc1ccnc([C@@H]2CN(C(=O)CN(C)C)CCO2)n1 ZINC000257300304 190028879 /nfs/dbraw/zinc/02/88/79/190028879.db2.gz RTUCEJAFDRDQPN-NSHDSACASA-N 0 1 264.329 0.247 40 0 CCABMN CC(=O)N1CCN(c2[nH+]cc(C(=O)[O-])cc2C)CC1 ZINC000072222684 388960936 /nfs/dbraw/zinc/96/09/36/388960936.db2.gz HTUMBCFBTXVXOR-UHFFFAOYSA-N 0 1 263.297 0.757 40 0 CCABMN CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1cccc(N)c1 ZINC000096525214 389064740 /nfs/dbraw/zinc/06/47/40/389064740.db2.gz RNJQZRWJFYCAGV-QWRGUYRKSA-N 0 1 258.343 0.064 40 0 CCABMN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 ZINC000218452087 389136621 /nfs/dbraw/zinc/13/66/21/389136621.db2.gz WGRIMUKRCFFNPB-FRRDWIJNSA-N 0 1 269.366 0.449 40 0 CCABMN Cc1cc(N2CCN(C(C)C)C[C@H]2C(N)=O)ncn1 ZINC000253479455 389268148 /nfs/dbraw/zinc/26/81/48/389268148.db2.gz QLIBKYGKPWNXIE-NSHDSACASA-N 0 1 263.345 0.169 40 0 CCABMN Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 ZINC000218387408 130768457 /nfs/dbraw/zinc/76/84/57/130768457.db2.gz VPGRLJSUJARDSN-SDDRHHMPSA-N 0 1 255.339 0.195 40 0 CCABMN C[C@H]1CCCN(C(=O)c2nnc(-n3cnnc3)[nH]2)C1 ZINC000004975400 170047709 /nfs/dbraw/zinc/04/77/09/170047709.db2.gz FCIZKBAECIDXHW-QMMMGPOBSA-N 0 1 261.289 0.258 40 0 CCABMN O=C([O-])[C@H]1CCC[N@@H+]1C[C@H](O)COc1ccccc1 ZINC000005604096 170118760 /nfs/dbraw/zinc/11/87/60/170118760.db2.gz LGSWAXAARQWUCZ-WCQYABFASA-N 0 1 265.309 0.975 40 0 CCABMN Cn1ccc(C(=O)N2CCC[C@@H]2c2cc(CCO)[nH]n2)n1 ZINC000072364222 176378942 /nfs/dbraw/zinc/37/89/42/176378942.db2.gz UGBGRPLXOZVSMF-CYBMUJFWSA-N 0 1 289.339 0.655 40 0 CCABMN Cn1ccc(C(=O)N2CCC[C@H]2c2cc(CO)[nH]n2)n1 ZINC000072385787 176390415 /nfs/dbraw/zinc/39/04/15/176390415.db2.gz CTEXPYJTUTZGPJ-LBPRGKRZSA-N 0 1 275.312 0.613 40 0 CCABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)CCN2CCOCC2)C1 ZINC000072385899 176391159 /nfs/dbraw/zinc/39/11/59/176391159.db2.gz QKDZWNNQMMAZMR-CYBMUJFWSA-N 0 1 292.383 0.756 40 0 CCABMN O=C(c1cc(-c2cccnc2)[nH]n1)N1CCn2ncnc2C1 ZINC000072398384 176396493 /nfs/dbraw/zinc/39/64/93/176396493.db2.gz PXQANGYBFOQGQB-UHFFFAOYSA-N 0 1 295.306 0.719 40 0 CCABMN CN(C)CC(=O)N1CC[C@H]2OCC[C@@]2(COCC2CC2)C1 ZINC000096110357 289075664 /nfs/dbraw/zinc/07/56/64/289075664.db2.gz YUXLDSGNJJGINI-ZBFHGGJFSA-N 0 1 296.411 0.982 40 0 CCABMN C[N@H+]1CCc2[n-]n3c(nc4c(c3=O)CCCC4)c2C1 ZINC000219780620 290252776 /nfs/dbraw/zinc/25/27/76/290252776.db2.gz JSJLDYYQBVIYLJ-UHFFFAOYSA-N 0 1 258.325 0.889 40 0 CCABMN Cc1cn[nH]c1[C@@H]1COCCN1CC1(O)CCOCC1 ZINC000257258430 302329303 /nfs/dbraw/zinc/32/93/03/302329303.db2.gz KTURXALZNJKUEJ-LBPRGKRZSA-N 0 1 281.356 0.633 40 0 CCABMN CN1C[C@@H](NC(=O)c2cnccn2)[C@H]2OCCC[C@H]2C1 ZINC000096040662 185069680 /nfs/dbraw/zinc/06/96/80/185069680.db2.gz NSBSYBMASUFOAW-UHTWSYAYSA-N 0 1 276.340 0.316 40 0 CCABMN CC(C)N1CCOC[C@]2(CN(C(=O)N(C)C)CCO2)C1 ZINC000096049765 185074772 /nfs/dbraw/zinc/07/47/72/185074772.db2.gz GZRUWBUTXRKDFB-CQSZACIVSA-N 0 1 285.388 0.480 40 0 CCABMN Cc1cccc(CN2CC[C@H]3[C@H]2CC(=O)N3CCO)n1 ZINC000107251699 186164670 /nfs/dbraw/zinc/16/46/70/186164670.db2.gz PYHBVQSPSSSTPT-UONOGXRCSA-N 0 1 275.352 0.558 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CO ZINC000218544930 351960166 /nfs/dbraw/zinc/96/01/66/351960166.db2.gz HRSUERBBNBWIPD-UTUOFQBUSA-N 0 1 273.329 0.416 40 0 CCABMN COCc1nnc2n1CCN(Cc1cn[nH]c1)[C@@H](C)C2 ZINC000585097429 359248293 /nfs/dbraw/zinc/24/82/93/359248293.db2.gz JZTSXGRZSOYQJC-JTQLQIEISA-N 0 1 276.344 0.594 40 0 CCABMN CNC(=O)[C@H]1CN(C)CCN(C(=O)c2cccc(C)n2)C1 ZINC000585178746 359255034 /nfs/dbraw/zinc/25/50/34/359255034.db2.gz TYJCFVQXPOMRHY-LBPRGKRZSA-N 0 1 290.367 0.140 40 0 CCABMN CS(=O)(=O)N1CCNC[C@@H](COc2ccccc2)C1 ZINC000257197818 190009985 /nfs/dbraw/zinc/00/99/85/190009985.db2.gz KBWQZHWIPOYSGY-GFCCVEGCSA-N 0 1 284.381 0.546 40 0 CCABMN Cc1nc([C@@H]2COCCN2Cc2cnc[nH]2)cc(=O)[nH]1 ZINC000257230870 190015918 /nfs/dbraw/zinc/01/59/18/190015918.db2.gz GEGIBIWGKZOLHT-LBPRGKRZSA-N 0 1 275.312 0.787 40 0 CCABMN Cc1cc(-c2cn(CCO)nc2[C@@H]2CNCCO2)on1 ZINC000257254019 190020736 /nfs/dbraw/zinc/02/07/36/190020736.db2.gz KBGISMRAHCBIOI-LBPRGKRZSA-N 0 1 278.312 0.500 40 0 CCABMN O=C(CN1CCC[C@H](Cc2cc[nH]n2)C1)N1CCOCC1 ZINC000257237597 190017485 /nfs/dbraw/zinc/01/74/85/190017485.db2.gz HHEPOCDNLVIJJL-CYBMUJFWSA-N 0 1 292.383 0.523 40 0 CCABMN COCc1nnc(C2CCN([C@@H]3COC[C@H]3O)CC2)o1 ZINC000257313795 190032079 /nfs/dbraw/zinc/03/20/79/190032079.db2.gz UUEIELZHDFPAID-GHMZBOCLSA-N 0 1 283.328 0.155 40 0 CCABMN CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccc(N)cc1 ZINC000096525197 256730234 /nfs/dbraw/zinc/73/02/34/256730234.db2.gz UXLMRMIQXRVDMT-QWRGUYRKSA-N 0 1 258.343 0.064 40 0 CCABMN CCN1CCN(CN2C(=O)c3ccccc3C2=O)CC1 ZINC000022930829 388798737 /nfs/dbraw/zinc/79/87/37/388798737.db2.gz LORBKXNFQLHISL-UHFFFAOYSA-N 0 1 273.336 0.878 40 0 CCABMN NNc1cc2c(nn1)CCN(C(=O)c1ccccc1)C2 ZINC000011679779 388774287 /nfs/dbraw/zinc/77/42/87/388774287.db2.gz ALAXZYHFVBSJKZ-UHFFFAOYSA-N 0 1 269.308 0.961 40 0 in-man CCABMN CC(C)(C)OC(=O)NC[C@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079410404 388996150 /nfs/dbraw/zinc/99/61/50/388996150.db2.gz RIVQSUHFJYLXDU-SECBINFHSA-N 0 1 258.318 0.918 40 0 CCABMN CCS(=O)(=O)[C@H](CO)[C@@H](N)c1ccccc1C ZINC000096525260 389064762 /nfs/dbraw/zinc/06/47/62/389064762.db2.gz GIVJOZGVHNWQCA-NEPJUHHUSA-N 0 1 257.355 0.790 40 0 CCABMN C/C=C\C=c1\[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O ZINC000104203218 389080451 /nfs/dbraw/zinc/08/04/51/389080451.db2.gz BLJUUFICOYJFEX-JBZJHVSNSA-N 0 1 254.289 0.249 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)CO ZINC000252516873 389265216 /nfs/dbraw/zinc/26/52/16/389265216.db2.gz XMJWYDCUERUNGV-HBNTYKKESA-N 0 1 259.302 0.026 40 0 CCABMN COCC(=O)N[C@H]1[C@H](c2ccccc2)N(C)CC[C@@]1(C)O ZINC000514289626 390466543 /nfs/dbraw/zinc/46/65/43/390466543.db2.gz MOCBCXNTWCIVGN-HRCADAONSA-N 0 1 292.379 0.945 40 0 biogenic,in-vitro CCABMN COC[C@@H](O)CN1CCN(Cc2ccc(OC)cc2)CC1 ZINC000019364621 170776966 /nfs/dbraw/zinc/77/69/66/170776966.db2.gz QCDGKUWRGUYQRJ-HNNXBMFYSA-N 0 1 294.395 0.820 40 0 CCABMN Cc1c[nH]nc1C1CCN(C(=O)CN(C)C)CC1 ZINC000072357381 176376359 /nfs/dbraw/zinc/37/63/59/176376359.db2.gz WTOQZYXNCOKXIK-UHFFFAOYSA-N 0 1 250.346 0.986 40 0 CCABMN Cn1ccc(C(=O)N2CCC[C@H]2c2[nH]ncc2C(N)=O)n1 ZINC000072388636 176393511 /nfs/dbraw/zinc/39/35/11/176393511.db2.gz VAGAVPHYKDMLAR-JTQLQIEISA-N 0 1 288.311 0.219 40 0 CCABMN CCOCCN1CC[C@H]2C[C@@H](C(=O)N3CCCO3)O[C@@H]2C1 ZINC000096066264 276324348 /nfs/dbraw/zinc/32/43/48/276324348.db2.gz HTXYBQHRZOPYDA-MELADBBJSA-N 0 1 298.383 0.666 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)CO ZINC000218417764 276392703 /nfs/dbraw/zinc/39/27/03/276392703.db2.gz YSYPYTMKEPOEGV-XQQFMLRXSA-N 0 1 269.366 0.585 40 0 CCABMN CC(=O)N1CCC[C@@]2(C)[C@@H]1CCCN2C(=O)CN(C)C ZINC000257297666 278018244 /nfs/dbraw/zinc/01/82/44/278018244.db2.gz RIJBQOUEKKRFNO-ZFWWWQNUSA-N 0 1 281.400 0.940 40 0 CCABMN CSC1=N[C@]2(NC(=N)N1)c1ccccc1NC2=O ZINC000020799762 278126586 /nfs/dbraw/zinc/12/65/86/278126586.db2.gz HRLCWDALRBJSHL-LLVKDONJSA-N 0 1 261.310 0.428 40 0 CCABMN CC1CCN(C(=O)[C@H]2CNCc3cn(C)nc32)CC1 ZINC000019701833 278535768 /nfs/dbraw/zinc/53/57/68/278535768.db2.gz KWTMIORGFOBYQL-LBPRGKRZSA-N 0 1 262.357 0.865 40 0 CCABMN C[N@@H+]1CCc2c(sc3ncn(CC(=O)[O-])c(=O)c32)C1 ZINC000013608984 290252754 /nfs/dbraw/zinc/25/27/54/290252754.db2.gz SAUAAZKJDYGLKP-UHFFFAOYSA-N 0 1 279.321 0.531 40 0 CCABMN C[N@H+]1CCc2c(sc3ncn(CC(=O)[O-])c(=O)c32)C1 ZINC000013608984 290252756 /nfs/dbraw/zinc/25/27/56/290252756.db2.gz SAUAAZKJDYGLKP-UHFFFAOYSA-N 0 1 279.321 0.531 40 0 CCABMN Cc1c[nH]nc1[C@@H]1COCCN1C(=O)CN1CCCC1 ZINC000257254562 302329662 /nfs/dbraw/zinc/32/96/62/302329662.db2.gz KDQMUHPMXKIVPZ-LBPRGKRZSA-N 0 1 278.356 0.714 40 0 CCABMN CC[C@@H](C)NC(=O)N1Cc2n[nH]c(COCCO)c2C1 ZINC000096094732 185096247 /nfs/dbraw/zinc/09/62/47/185096247.db2.gz HHTOERCHZIUQPI-SECBINFHSA-N 0 1 282.344 0.742 40 0 CCABMN Cc1cnnn1C[C@@H]1CC[C@@H]2[C@@H]1OCCN2CCO ZINC000096250354 349619172 /nfs/dbraw/zinc/61/91/72/349619172.db2.gz ONHNEPGXTGKDHL-YNEHKIRRSA-N 0 1 266.345 0.058 40 0 CCABMN CN(C)CCNc1c(=O)c(=O)c1NC[C@H]1C[C@@H]2C=C[C@H]1C2 ZINC000101693612 349668491 /nfs/dbraw/zinc/66/84/91/349668491.db2.gz UREDDCQWJKVPRD-GRYCIOLGSA-N 0 1 289.379 0.880 40 0 CCABMN C[C@H](O)CC1(c2ccccc2)C(=O)NC(=O)NC1=O ZINC000001563666 347956087 /nfs/dbraw/zinc/95/60/87/347956087.db2.gz AVAMLOLQCXVPQH-QMMMGPOBSA-N 0 1 262.265 0.061 40 0 CCABMN CCN1CCN(c2nc(C(F)(F)F)cc(=O)[nH]2)CC1 ZINC000013639763 348028166 /nfs/dbraw/zinc/02/81/66/348028166.db2.gz ZWYTZPDMHYYSCX-UHFFFAOYSA-N 0 1 276.262 0.931 40 0 CCABMN CS(=O)(=O)N1CCN(C[C@@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000019572530 348065447 /nfs/dbraw/zinc/06/54/47/348065447.db2.gz SQEPXEYASAOAHF-AGIUHOORSA-N 0 1 270.398 0.776 40 0 CCABMN COCC(=O)NCC[C@@H]1CCCCN1C(=O)c1ccn[nH]1 ZINC000019749043 348069368 /nfs/dbraw/zinc/06/93/68/348069368.db2.gz ZJUVEGYJEPQEOC-NSHDSACASA-N 0 1 294.355 0.557 40 0 CCABMN C([C@H]1CCCO1)N1CCN(C[C@H]2CCCO2)CC1 ZINC000019365945 348059594 /nfs/dbraw/zinc/05/95/94/348059594.db2.gz HELLWHMNJKRRLE-ZIAGYGMSSA-N 0 1 254.374 0.962 40 0 CCABMN CC(=O)Nc1nnc(S(=O)(=O)NC2CCCC2)s1 ZINC000036182532 348160895 /nfs/dbraw/zinc/16/08/95/348160895.db2.gz VBUULEOVKUCPII-UHFFFAOYSA-N 0 1 290.370 0.717 40 0 CCABMN CN1CCN(C(=O)c2c[nH]c3ccccc3c2=O)CC1 ZINC000070286502 348882850 /nfs/dbraw/zinc/88/28/50/348882850.db2.gz MJYFKZWKNVRTBN-UHFFFAOYSA-N 0 1 271.320 0.916 40 0 CCABMN CCN1CCN(Cc2ccnc(N3CCOCC3)n2)CC1 ZINC000072397375 348922067 /nfs/dbraw/zinc/92/20/67/348922067.db2.gz TTXWILKGCNTVCI-UHFFFAOYSA-N 0 1 291.399 0.451 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CO ZINC000218497813 351959156 /nfs/dbraw/zinc/95/91/56/351959156.db2.gz XMJWYDCUERUNGV-MXWKQRLJSA-N 0 1 259.302 0.026 40 0 CCABMN CN1C(=O)CO[C@H]2C[N@H+](Cc3ccccc3C(=O)[O-])C[C@@H]21 ZINC000257201072 352552201 /nfs/dbraw/zinc/55/22/01/352552201.db2.gz AGCQZQDVVACDBH-STQMWFEESA-N 0 1 290.319 0.426 40 0 CCABMN Cc1ccccc1C[C@]1(CO)CN(CCC(N)=O)CCO1 ZINC000585275443 359256627 /nfs/dbraw/zinc/25/66/27/359256627.db2.gz DZCWBJDKAKSZRT-MRXNPFEDSA-N 0 1 292.379 0.476 40 0 CCABMN Cc1ccc(CN2CCN[C@H]3CS(=O)(=O)C[C@@H]32)o1 ZINC000253495374 189993715 /nfs/dbraw/zinc/99/37/15/189993715.db2.gz AZHHKJAUWJOYKZ-RYUDHWBXSA-N 0 1 270.354 0.159 40 0 CCABMN CNc1cc(C)[nH+]c([C@@H]2CN(CC(=O)[O-])CCO2)c1 ZINC000257293982 190028501 /nfs/dbraw/zinc/02/85/01/190028501.db2.gz QRYNZMCMDHSWCC-LBPRGKRZSA-N 0 1 265.313 0.890 40 0 CCABMN O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@H]([C@H]23)[C@H]1O)OCO5 ZINC000003873175 285309181 /nfs/dbraw/zinc/30/91/81/285309181.db2.gz XGVJWXAYKUHDOO-FWYOQMDTSA-N 0 1 287.315 0.749 40 0 CCABMN COC[C@H](O)CN1CCN(Cc2ccc(OC)cc2)CC1 ZINC000019369195 388793505 /nfs/dbraw/zinc/79/35/05/388793505.db2.gz QCDGKUWRGUYQRJ-OAHLLOKOSA-N 0 1 294.395 0.820 40 0 CCABMN CCN(CC)CCn1c(CO)cnc1S(C)(=O)=O ZINC000047219265 388878736 /nfs/dbraw/zinc/87/87/36/388878736.db2.gz HWNLYRIFQPGCML-UHFFFAOYSA-N 0 1 275.374 0.121 40 0 CCABMN CCS(=O)(=O)[C@H](CO)[C@H](N)c1ccc(C)cc1 ZINC000096525221 389064922 /nfs/dbraw/zinc/06/49/22/389064922.db2.gz GGSPFSFJGRUMBT-VXGBXAGGSA-N 0 1 257.355 0.790 40 0 CCABMN CN1CCN(c2ccc(-n3cnnc3)cc2C(N)=O)CC1 ZINC000226279824 389147084 /nfs/dbraw/zinc/14/70/84/389147084.db2.gz JPXZYVOZEHMCRG-UHFFFAOYSA-N 0 1 286.339 0.118 40 0 CCABMN CNC(=O)[C@H]1CN(CCC(F)(F)F)CCN(C(C)=O)C1 ZINC000257276211 389269821 /nfs/dbraw/zinc/26/98/21/389269821.db2.gz NSUZJJZFCZGRLX-JTQLQIEISA-N 0 1 295.305 0.465 40 0 CCABMN CCOC[C@]12COC[C@H]1CN(C(=O)CN(C)C)C2 ZINC000096108675 286181421 /nfs/dbraw/zinc/18/14/21/286181421.db2.gz QYYWTPMAVYNJHL-DGCLKSJQSA-N 0 1 256.346 0.060 40 0 CCABMN O=C(Nc1nc2c(s1)CNCC2)[C@@H]1CCCO1 ZINC000019681346 170838467 /nfs/dbraw/zinc/83/84/67/170838467.db2.gz CYEFEKXQAISLCT-QMMMGPOBSA-N 0 1 253.327 0.906 40 0 CCABMN CCN1CCN([C@H](C)C(=O)Nc2cc(C)on2)CC1 ZINC000022585943 171393074 /nfs/dbraw/zinc/39/30/74/171393074.db2.gz HJMGKEKERTXETL-LLVKDONJSA-N 0 1 266.345 0.948 40 0 CCABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)Cn2cccn2)C1 ZINC000072386096 176391029 /nfs/dbraw/zinc/39/10/29/176391029.db2.gz CUIMGQUWSQSHGB-LLVKDONJSA-N 0 1 259.313 0.931 40 0 CCABMN NC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1cscn1 ZINC000072388660 176393183 /nfs/dbraw/zinc/39/31/83/176393183.db2.gz ZEELUYVHWWCJPM-SECBINFHSA-N 0 1 291.336 0.942 40 0 CCABMN Cc1nc(NCC[S@@](C)=O)cc([C@@H]2CNCCO2)n1 ZINC000072387874 176393578 /nfs/dbraw/zinc/39/35/78/176393578.db2.gz CFLCAZGOORLIOZ-WLRWDXFRSA-N 0 1 284.385 0.236 40 0 CCABMN CC(=O)NC[C@H]1OC[C@@H](NCc2ccccc2)[C@@H]1O ZINC000077263800 177246407 /nfs/dbraw/zinc/24/64/07/177246407.db2.gz ZPUAHJGRGJVVJN-MCIONIFRSA-N 0 1 264.325 0.041 40 0 biogenic,in-vitro CCABMN CCS(=O)(=O)N1CCN2C[C@@H](OCC3CC3)C[C@@H]2C1 ZINC000107746683 280015120 /nfs/dbraw/zinc/01/51/20/280015120.db2.gz HPVBSMKDWJQRSM-OLZOCXBDSA-N 0 1 288.413 0.521 40 0 CCABMN CCOC(=O)C=C(C)Nc1nonc1NC(C)=O ZINC000101661997 349667571 /nfs/dbraw/zinc/66/75/71/349667571.db2.gz MPTCLCFAGWEAMW-WAYWQWQTSA-N 0 1 254.246 0.907 40 0 CCABMN CCOC(=O)CCNc1nc(N)nc(C)c1NC=O ZINC000001721247 347961547 /nfs/dbraw/zinc/96/15/47/347961547.db2.gz MHCJTYUXCQVFHV-UHFFFAOYSA-N 0 1 267.289 0.301 40 0 CCABMN CN(C)CCCNC(=O)CCS(=O)(=O)c1ccccc1 ZINC000002809756 347973804 /nfs/dbraw/zinc/97/38/04/347973804.db2.gz VJPKRNOMEAATBU-UHFFFAOYSA-N 0 1 298.408 0.918 40 0 CCABMN CNC(=O)[C@]1(C)CCCN(CC(=O)Nc2ccccn2)C1 ZINC000019746689 348069395 /nfs/dbraw/zinc/06/93/95/348069395.db2.gz GAVHOCVMMQUVOV-OAHLLOKOSA-N 0 1 290.367 0.868 40 0 CCABMN COC(=O)C1=C(O)[C@]2(C)C[C@@H](C(=O)OC)C(=O)[C@](C)(C1)C2 ZINC000018256346 348057166 /nfs/dbraw/zinc/05/71/66/348057166.db2.gz JVFSSAWZIPKBLE-WUEYEGCSSA-N 0 1 296.319 0.913 40 0 CCABMN C([C@@H]1CCCO1)N1CCN(C[C@@H]2CCCO2)CC1 ZINC000019365946 348060164 /nfs/dbraw/zinc/06/01/64/348060164.db2.gz HELLWHMNJKRRLE-KBPBESRZSA-N 0 1 254.374 0.962 40 0 CCABMN C[C@]1(C(N)=O)C[N@H+](Cc2ccccc2C(=O)[O-])CCO1 ZINC000257337225 352553122 /nfs/dbraw/zinc/55/31/22/352553122.db2.gz YRYALFQNZSGIPY-CQSZACIVSA-N 0 1 278.308 0.461 40 0 CCABMN C[C@]1(C(N)=O)C[N@@H+](Cc2ccccc2C(=O)[O-])CCO1 ZINC000257337225 352553124 /nfs/dbraw/zinc/55/31/24/352553124.db2.gz YRYALFQNZSGIPY-CQSZACIVSA-N 0 1 278.308 0.461 40 0 CCABMN COCCn1cnc2c(c1=O)OCCN(CC1CCC1)C2 ZINC000306124461 354172809 /nfs/dbraw/zinc/17/28/09/354172809.db2.gz BQINBMJNAMWZSN-UHFFFAOYSA-N 0 1 293.367 0.884 40 0 CCABMN CCOC[C@@H]1CN(C)C2(CN(C(=O)c3cnn(C)c3)C2)C1 ZINC000585093777 359245698 /nfs/dbraw/zinc/24/56/98/359245698.db2.gz FLZLXCLPFDZXIA-LBPRGKRZSA-N 0 1 292.383 0.603 40 0 CCABMN Cn1cnc2c1C[C@@H](CO)N(CC1CCOCC1)C2 ZINC000585094580 359246528 /nfs/dbraw/zinc/24/65/28/359246528.db2.gz CFFATVGFINSUOL-LBPRGKRZSA-N 0 1 265.357 0.566 40 0 CCABMN Cc1cc(CN2Cc3ccnn3CC[C@H]2CO)n[nH]1 ZINC000585097379 359247358 /nfs/dbraw/zinc/24/73/58/359247358.db2.gz KMVKVXIUBTWHAI-ZDUSSCGKSA-N 0 1 261.329 0.681 40 0 CCABMN CN(C)CC(=O)N1CC[C@](O)(COc2ccc(F)cc2)C1 ZINC000585269327 359256766 /nfs/dbraw/zinc/25/67/66/359256766.db2.gz PHDRNOBGLVOGGV-OAHLLOKOSA-N 0 1 296.342 0.730 40 0 CCABMN Cc1nc([C@H]2COCCN2Cc2cnc[nH]2)cc(=O)[nH]1 ZINC000257230869 190016005 /nfs/dbraw/zinc/01/60/05/190016005.db2.gz GEGIBIWGKZOLHT-GFCCVEGCSA-N 0 1 275.312 0.787 40 0 CCABMN Cn1cc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)cn1 ZINC000257233460 190016785 /nfs/dbraw/zinc/01/67/85/190016785.db2.gz GPJBFPHPQPIWIG-STQMWFEESA-N 0 1 251.330 0.536 40 0 CCABMN Cc1cn[nH]c1[C@H]1CCCN1S(=O)(=O)N(C)C ZINC000257234330 190017023 /nfs/dbraw/zinc/01/70/23/190017023.db2.gz GTAGPOJSGXLVNA-SECBINFHSA-N 0 1 258.347 0.661 40 0 CCABMN O=C(c1ccn[nH]1)N1CCOC[C@H]1CCc1cnccn1 ZINC000257269708 190024103 /nfs/dbraw/zinc/02/41/03/190024103.db2.gz MRBAHFPPXVLBIU-GFCCVEGCSA-N 0 1 287.323 0.674 40 0 CCABMN CNC(=O)[C@H]1CN(C)CCN(C(=O)c2scnc2C)C1 ZINC000257290380 190027816 /nfs/dbraw/zinc/02/78/16/190027816.db2.gz QCTSGYYZCZKBBJ-JTQLQIEISA-N 0 1 296.396 0.201 40 0 CCABMN Nc1nc(I)nc2[nH]cnc21 ZINC000043463386 295367432 /nfs/dbraw/zinc/36/74/32/295367432.db2.gz HNVWCTKMOZAOJT-UHFFFAOYSA-N 0 1 261.026 0.540 40 0 CCABMN CN(C)C(=O)c1n[nH]c2c1CN(Cc1nccn1C)CC2 ZINC000096187376 389048472 /nfs/dbraw/zinc/04/84/72/389048472.db2.gz XKJGQZDIOISSTP-UHFFFAOYSA-N 0 1 288.355 0.403 40 0 CCABMN CC(=O)N1CCN(CCC(N)=O)C[C@H]1c1ccccc1 ZINC000257266723 389269182 /nfs/dbraw/zinc/26/91/82/389269182.db2.gz MEEWAUSAKBFTLI-AWEZNQCLSA-N 0 1 275.352 0.767 40 0 CCABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)Cn1cccn1 ZINC000257250323 389269418 /nfs/dbraw/zinc/26/94/18/389269418.db2.gz JMBAWYQDBJWXLT-NSHDSACASA-N 0 1 275.312 0.515 40 0 CCABMN CO[C@H]1CN(CC(=O)N(C)C)CC[C@@]12CCCO2 ZINC000257276690 286072957 /nfs/dbraw/zinc/07/29/57/286072957.db2.gz NUSZDTMTNWDFPW-AAEUAGOBSA-N 0 1 256.346 0.345 40 0 CCABMN CN1C(=O)C[C@H]2C(=O)N(Cc3ccccc3)C(=O)C2C1=O ZINC000104218379 277015449 /nfs/dbraw/zinc/01/54/49/277015449.db2.gz ZECOXEFEVWPVJI-ZYHUDNBSSA-N 0 1 286.287 0.177 40 0 CCABMN CCN1CCOC[C@]2(CCCN(S(=O)(=O)CC)C2)C1 ZINC000096049615 279382846 /nfs/dbraw/zinc/38/28/46/279382846.db2.gz MPGSEDVDAVCFQP-CYBMUJFWSA-N 0 1 290.429 0.770 40 0 CCABMN C[NH+]1CCN(NC(=O)[C@@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])CC1 ZINC000035898197 290048414 /nfs/dbraw/zinc/04/84/14/290048414.db2.gz YGPRXDQZUXRSHD-XQHKEYJVSA-N 0 1 293.367 0.178 40 0 CCABMN CCCCC1(CCSC(N)=[NH2+])C(=O)[N-]C(=O)NC1=O ZINC000004897626 326812817 /nfs/dbraw/zinc/81/28/17/326812817.db2.gz CFRCPQXEJKICTB-UHFFFAOYSA-N 0 1 286.357 0.546 40 0 CCABMN CN(C)C(=O)CN1CC[C@@H]2[C@@H]1CCN2Cc1cnn(C)c1 ZINC000096055804 185076825 /nfs/dbraw/zinc/07/68/25/185076825.db2.gz SIDINZUEKZUNRS-KGLIPLIRSA-N 0 1 291.399 0.157 40 0 CCABMN CN(C)C(=O)N1CC[C@H]2[C@H]1CCN2Cc1cnn(C)c1 ZINC000096064000 185083818 /nfs/dbraw/zinc/08/38/18/185083818.db2.gz VFNKVIWFLJRJLD-QWHCGFSZSA-N 0 1 277.372 0.750 40 0 CCABMN COC(=O)[C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1C(=O)[O-] ZINC000002526489 347968929 /nfs/dbraw/zinc/96/89/29/347968929.db2.gz YCRKEXYTCFTDDC-RYUDHWBXSA-N 0 1 263.293 0.992 40 0 CCABMN Cn1cncc1CN1CCC2(CC(=O)N(C)C2)CC1 ZINC000108527400 186221143 /nfs/dbraw/zinc/22/11/43/186221143.db2.gz VZCKWPQCVPBEKU-UHFFFAOYSA-N 0 1 262.357 0.864 40 0 CCABMN CN(C)c1ncc(C[NH2+][C@@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218760375 351961584 /nfs/dbraw/zinc/96/15/84/351961584.db2.gz MSQZFEJMBIPTOI-NSHDSACASA-N 0 1 290.327 0.051 40 0 CCABMN CCc1ncc(C[NH2+][C@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218761278 351962158 /nfs/dbraw/zinc/96/21/58/351962158.db2.gz SARVWZWFGFAWES-LLVKDONJSA-N 0 1 275.312 0.548 40 0 CCABMN O=C([O-])[C@@H]1CCC[N@@H+]1C[C@@H](O)COc1ccccc1 ZINC000222054828 351981130 /nfs/dbraw/zinc/98/11/30/351981130.db2.gz LGSWAXAARQWUCZ-YPMHNXCESA-N 0 1 265.309 0.975 40 0 CCABMN CN1C[C@@H]2COCCN2C2(CN(C(=O)C(C)(C)C)C2)C1 ZINC000604381809 363192543 /nfs/dbraw/zinc/19/25/43/363192543.db2.gz PKWOQYCOBCCWBD-GFCCVEGCSA-N 0 1 281.400 0.260 40 0 biogenic,in-vitro CCABMN OCCNc1nc(NCc2ccccn2)cc(C2CC2)n1 ZINC000329002915 202146098 /nfs/dbraw/zinc/14/60/98/202146098.db2.gz KKYYPJYXMSXLQE-UHFFFAOYSA-N 0 1 285.351 0.609 40 0 CCABMN Cc1cncc(CN2CC3(C2)C[C@@H](CO)CN3C)n1 ZINC000585093724 359246740 /nfs/dbraw/zinc/24/67/40/359246740.db2.gz ANFQCXUMFSNNAQ-GFCCVEGCSA-N 0 1 262.357 0.283 40 0 CCABMN CN1CCN(C(=O)CN2CCN(C3CC3)C2=O)C(C)(C)C1 ZINC000613168575 364138392 /nfs/dbraw/zinc/13/83/92/364138392.db2.gz HVBZNLIIVMQILL-UHFFFAOYSA-N 0 1 294.399 0.439 40 0 CCABMN CN(C)Cc1nccnc1C1CC[NH+](CC(=O)[O-])CC1 ZINC000257201664 190010616 /nfs/dbraw/zinc/01/06/16/190010616.db2.gz AIMAYDWIPXMJNU-UHFFFAOYSA-N 0 1 278.356 0.802 40 0 CCABMN Cn1nccc1CN1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257219089 190013998 /nfs/dbraw/zinc/01/39/98/190013998.db2.gz DFNNEVQPSUFEDV-STQMWFEESA-N 0 1 251.330 0.536 40 0 CCABMN Cc1nccc([C@@H]2CN(C(=O)c3ccn[nH]3)CCO2)n1 ZINC000257288822 190027107 /nfs/dbraw/zinc/02/71/07/190027107.db2.gz PVVYGYWBSMXNIQ-LBPRGKRZSA-N 0 1 273.296 0.722 40 0 CCABMN CO[C@H]1CN(CC(=O)N2CCOCC2)CC[C@@]12CCCO2 ZINC000257315179 190033105 /nfs/dbraw/zinc/03/31/05/190033105.db2.gz VAGOZKSDUAKWOP-ZFWWWQNUSA-N 0 1 298.383 0.115 40 0 CCABMN CS(=O)(=O)c1c[nH]nc1[C@@H]1CCN(Cc2cnc[nH]2)C1 ZINC000257316350 190033126 /nfs/dbraw/zinc/03/31/26/190033126.db2.gz VFENRTOQLIPQNS-SECBINFHSA-N 0 1 295.368 0.526 40 0 CCABMN CO[C@H]1CCN(C(=O)c2cnc[nH]2)C[C@@]12CCCO2 ZINC000257342331 190036995 /nfs/dbraw/zinc/03/69/95/190036995.db2.gz ZOECCFVERYCPFI-AAEUAGOBSA-N 0 1 265.313 0.820 40 0 CCABMN O=C(N[C@@H]1CC[C@@H](O)[C@@H]1O)c1cccc(F)c1O ZINC000257340514 190037338 /nfs/dbraw/zinc/03/73/38/190037338.db2.gz ZGMDKAPULDQQDG-FXPVBKGRSA-N 0 1 255.245 0.145 40 0 CCABMN O[C@@H]1C[C@H]2C(=C[C@@H]1O)[C@H]1C[N@H+]2Cc2cc3c(cc21)OCO3 ZINC000004097640 388757611 /nfs/dbraw/zinc/75/76/11/388757611.db2.gz JKZMYBLUKAMPKM-XDQVBPFNSA-N 0 1 287.315 0.749 40 0 biogenic,in-vitro CCABMN O[C@@H]1C[C@H]2C(=C[C@@H]1O)[C@H]1CN2Cc2cc3c(cc21)OCO3 ZINC000004097640 388757612 /nfs/dbraw/zinc/75/76/12/388757612.db2.gz JKZMYBLUKAMPKM-XDQVBPFNSA-N 0 1 287.315 0.749 40 0 biogenic,in-vitro CCABMN CCc1cc(C(=O)NC(C)(C)CN2CCN(C)CC2)on1 ZINC000023247825 388802256 /nfs/dbraw/zinc/80/22/56/388802256.db2.gz GQPHZFKYLVUIIE-UHFFFAOYSA-N 0 1 294.399 0.993 40 0 CCABMN O=C([O-])[C@H]1Cc2nc[nH]c2[C@@H](c2ccc3c(c2)OCO3)[NH2+]1 ZINC000005067416 388761034 /nfs/dbraw/zinc/76/10/34/388761034.db2.gz PIUONSSETPGSLY-BXKDBHETSA-N 0 1 287.275 0.827 40 0 CCABMN CC(=O)N1CCN(c2cc(C)c(CCO)cn2)CC1 ZINC000072223746 388960951 /nfs/dbraw/zinc/96/09/51/388960951.db2.gz COFBYDZTWNDPNB-UHFFFAOYSA-N 0 1 263.341 0.593 40 0 CCABMN Cc1cc(N2CCO[C@@H](c3cc(CO)n[nH]3)C2)ncn1 ZINC000072385515 388961138 /nfs/dbraw/zinc/96/11/38/388961138.db2.gz BVHKFJLTOACWMX-GFCCVEGCSA-N 0 1 275.312 0.578 40 0 CCABMN COC[C@@H]1CN(C(=O)CN(C)C)Cc2cnn(C)c21 ZINC000096198224 389050575 /nfs/dbraw/zinc/05/05/75/389050575.db2.gz HGRXOKNCWQDGJW-NSHDSACASA-N 0 1 266.345 0.054 40 0 CCABMN Cc1cccc(CN2CC[C@H]3[C@@H]2CC(=O)N3CCO)n1 ZINC000096245871 389056331 /nfs/dbraw/zinc/05/63/31/389056331.db2.gz PYHBVQSPSSSTPT-KBPBESRZSA-N 0 1 275.352 0.558 40 0 CCABMN CCS(=O)(=O)[C@H](CO)[C@@H](N)c1ccc(C)cc1 ZINC000096525225 389064928 /nfs/dbraw/zinc/06/49/28/389064928.db2.gz GGSPFSFJGRUMBT-NEPJUHHUSA-N 0 1 257.355 0.790 40 0 CCABMN CCS(=O)(=O)[C@H](CO)[C@@H](N)c1cccc(N)c1 ZINC000096525216 389064973 /nfs/dbraw/zinc/06/49/73/389064973.db2.gz RNJQZRWJFYCAGV-MNOVXSKESA-N 0 1 258.343 0.064 40 0 CCABMN COC[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217992683 389135555 /nfs/dbraw/zinc/13/55/55/389135555.db2.gz DDMIICYJTBOEHX-RYUDHWBXSA-N 0 1 255.339 0.885 40 0 CCABMN COC[C@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217992927 389135587 /nfs/dbraw/zinc/13/55/87/389135587.db2.gz DDMIICYJTBOEHX-VXGBXAGGSA-N 0 1 255.339 0.885 40 0 CCABMN CCOCC(=O)N1CCOC[C@H]1c1[nH]ncc1C ZINC000257337364 286023115 /nfs/dbraw/zinc/02/31/15/286023115.db2.gz YSMRCPFYLQUBAU-JTQLQIEISA-N 0 1 253.302 0.655 40 0 CCABMN CC(=O)NCC(=O)N1CCCC[C@@H]1c1[nH]ncc1C ZINC000072385763 176390442 /nfs/dbraw/zinc/39/04/42/176390442.db2.gz KWEUPZUNHCSCRY-LLVKDONJSA-N 0 1 264.329 0.908 40 0 CCABMN COc1ccc(CN[C@@H]2CO[C@H](CNC(C)=O)[C@H]2O)cc1 ZINC000077263808 177246650 /nfs/dbraw/zinc/24/66/50/177246650.db2.gz WEQPQWFUTYZHEX-KFWWJZLASA-N 0 1 294.351 0.049 40 0 biogenic,in-vitro CCABMN N[C@H]1CCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000050244106 260206872 /nfs/dbraw/zinc/20/68/72/260206872.db2.gz XCDGYCFPKVSACY-QMMMGPOBSA-N 0 1 251.311 0.169 40 0 CCABMN CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@H](C)O1 ZINC000005431211 294624651 /nfs/dbraw/zinc/62/46/51/294624651.db2.gz QRZHBFJQGCCEPR-BDVNFPICSA-N 0 1 257.208 0.176 40 0 CCABMN CC(=O)N1CCO[C@@H]2CCN(Cc3cncn3C)CC[C@H]21 ZINC000096082301 185093145 /nfs/dbraw/zinc/09/31/45/185093145.db2.gz ZBRCCLLBAJNSRH-HUUCEWRRSA-N 0 1 292.383 0.632 40 0 CCABMN OCCN1CCO[C@H]2[C@H]1CC[C@H]2COc1ncccn1 ZINC000096250108 349619161 /nfs/dbraw/zinc/61/91/61/349619161.db2.gz IFKVWHPOBKNRLY-YNEHKIRRSA-N 0 1 279.340 0.327 40 0 CCABMN CN(Cc1ccnc(N2CCOCC2)n1)CC1(C)COC1 ZINC000019655541 348065674 /nfs/dbraw/zinc/06/56/74/348065674.db2.gz QNERFVAALJPPAM-UHFFFAOYSA-N 0 1 292.383 0.782 40 0 CCABMN O[C@@H]1C[C@H]2C(=C[C@@H]1O)[C@@H]1C[N@H+]2Cc2cc3c(cc21)OCO3 ZINC000014636701 348036709 /nfs/dbraw/zinc/03/67/09/348036709.db2.gz JKZMYBLUKAMPKM-ZOBORPQBSA-N 0 1 287.315 0.749 40 0 biogenic,in-vitro CCABMN O[C@@H]1C[C@H]2C(=C[C@@H]1O)[C@@H]1CN2Cc2cc3c(cc21)OCO3 ZINC000014636701 348036713 /nfs/dbraw/zinc/03/67/13/348036713.db2.gz JKZMYBLUKAMPKM-ZOBORPQBSA-N 0 1 287.315 0.749 40 0 biogenic,in-vitro CCABMN O=C(NCCc1nc(-c2ccncc2)n[nH]1)c1cnccn1 ZINC000019405807 348060711 /nfs/dbraw/zinc/06/07/11/348060711.db2.gz HMRAOEYEIQNWLT-UHFFFAOYSA-N 0 1 295.306 0.629 40 0 CCABMN Fc1ccccc1-n1nnnc1SCc1nn[nH]n1 ZINC000033491602 348146399 /nfs/dbraw/zinc/14/63/99/348146399.db2.gz UROKDCDHXFCDKC-UHFFFAOYSA-N 0 1 278.276 0.607 40 0 CCABMN CCCCCNS(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000036182729 348160959 /nfs/dbraw/zinc/16/09/59/348160959.db2.gz OHHWAYNWMLNSMH-UHFFFAOYSA-N 0 1 292.386 0.965 40 0 CCABMN CCCCNS(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000036182518 348161102 /nfs/dbraw/zinc/16/11/02/348161102.db2.gz FRBPOFOZKUBQIG-UHFFFAOYSA-N 0 1 278.359 0.575 40 0 CCABMN C[NH2+]CCCNCc1cccc(OCC(=O)[O-])c1 ZINC000062718578 348669242 /nfs/dbraw/zinc/66/92/42/348669242.db2.gz JAYFASYAEFKNFR-UHFFFAOYSA-N 0 1 252.314 0.849 40 0 CCABMN CC1(C)[C@@H]2CC[C@@]1(C(=O)N1CCNCC1)[C@H](O)C2 ZINC000085385768 349333377 /nfs/dbraw/zinc/33/33/77/349333377.db2.gz UHJMLYDSMGHPOM-GYSYKLTISA-N 0 1 252.358 0.605 40 0 CCABMN O=C(NC[C@H]1COCCN1)OCc1ccccc1 ZINC000091296943 180124869 /nfs/dbraw/zinc/12/48/69/180124869.db2.gz HEWQDUYMSVAELN-LBPRGKRZSA-N 0 1 250.298 0.901 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO ZINC000218147467 351955441 /nfs/dbraw/zinc/95/54/41/351955441.db2.gz IDXPQNKVDPHMQV-AGIUHOORSA-N 0 1 299.348 0.006 40 0 CCABMN OC[C@@H]1CCn2nccc2CN1CC1=CCCOC1 ZINC000585098095 359247537 /nfs/dbraw/zinc/24/75/37/359247537.db2.gz UDGWDHUJLVSYCJ-AWEZNQCLSA-N 0 1 263.341 0.796 40 0 CCABMN CNC(=O)C[C@H]1CN(CC2CCOCC2)Cc2ccnn21 ZINC000585112504 359250673 /nfs/dbraw/zinc/25/06/73/359250673.db2.gz QJYDTLMGNYJVOS-AWEZNQCLSA-N 0 1 292.383 0.803 40 0 CCABMN CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1ccccc1Cl ZINC000585182317 359255181 /nfs/dbraw/zinc/25/51/81/359255181.db2.gz CQCXTFSTJPBQBS-PWSUYJOCSA-N 0 1 295.770 0.746 40 0 CCABMN CS(=O)(=O)N1CCNC[C@H](COc2ccccc2)C1 ZINC000257197819 190010391 /nfs/dbraw/zinc/01/03/91/190010391.db2.gz KBWQZHWIPOYSGY-LBPRGKRZSA-N 0 1 284.381 0.546 40 0 CCABMN Cc1cnn(CC(=O)N2CCOC[C@@H]2c2[nH]ncc2C)c1 ZINC000257308564 190031556 /nfs/dbraw/zinc/03/15/56/190031556.db2.gz TXEYRYISXWQXQZ-GFCCVEGCSA-N 0 1 289.339 0.823 40 0 CCABMN O=C([O-])c1ccc(C[N@H+]2CC[C@H]3OCC(=O)N[C@H]3C2)cc1 ZINC000257343932 304242078 /nfs/dbraw/zinc/24/20/78/304242078.db2.gz ZUZOJCTVEXARTM-QWHCGFSZSA-N 0 1 290.319 0.474 40 0 CCABMN C/C=C/C=c1/[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O ZINC000005566333 388763877 /nfs/dbraw/zinc/76/38/77/388763877.db2.gz BLJUUFICOYJFEX-FUFTYTBVSA-N 0 1 254.289 0.249 40 0 CCABMN CN(C)C(=O)CN1CCC2(CN(Cc3cccnc3)C2)C1 ZINC000096202646 389051622 /nfs/dbraw/zinc/05/16/22/389051622.db2.gz WCSVICGMHLRCIG-UHFFFAOYSA-N 0 1 288.395 0.678 40 0 CCABMN COc1cc(N2CCC3(CC2)COCCN3C)ncn1 ZINC000096226203 389053893 /nfs/dbraw/zinc/05/38/93/389053893.db2.gz WTXVEVWSKIVUIT-UHFFFAOYSA-N 0 1 278.356 0.786 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(N)CO ZINC000242723045 389202669 /nfs/dbraw/zinc/20/26/69/389202669.db2.gz YCFCQWGIZJQVDB-GMTAPVOTSA-N 0 1 259.302 0.026 40 0 CCABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1ccncn1 ZINC000257305844 389269291 /nfs/dbraw/zinc/26/92/91/389269291.db2.gz SRUPQODAMOZNNY-LLVKDONJSA-N 0 1 273.296 0.722 40 0 CCABMN CNC(=O)[C@@H]1CN(C)CCN(C(=O)c2scnc2C)C1 ZINC000257290381 389269614 /nfs/dbraw/zinc/26/96/14/389269614.db2.gz QCTSGYYZCZKBBJ-SNVBAGLBSA-N 0 1 296.396 0.201 40 0 CCABMN O=C([O-])[C@H](CC(=O)Nc1ccc(F)cc1)[NH+]1CCNCC1 ZINC000022592561 171393411 /nfs/dbraw/zinc/39/34/11/171393411.db2.gz VNNHEKIDNNGECS-LBPRGKRZSA-N 0 1 295.314 0.513 40 0 CCABMN Cc1cn[nH]c1[C@@H]1CCCN1S(=O)(=O)c1cn(C)cn1 ZINC000072364483 176379536 /nfs/dbraw/zinc/37/95/36/176379536.db2.gz BGLFAFVMABYLAX-JTQLQIEISA-N 0 1 295.368 0.977 40 0 CCABMN CCCN1CCN(C(=O)Cc2nonc2C)CC1 ZINC000072397968 176395359 /nfs/dbraw/zinc/39/53/59/176395359.db2.gz VDDJXDJKMBBWOX-UHFFFAOYSA-N 0 1 252.318 0.475 40 0 CCABMN CC(=O)N1CC[N@@H+](CC(=O)[O-])C[C@@H]1c1ccccc1 ZINC000257312157 278040302 /nfs/dbraw/zinc/04/03/02/278040302.db2.gz UMSBBEGMRJXAOC-CYBMUJFWSA-N 0 1 262.309 0.976 40 0 CCABMN Cc1nc(N(C)CC(=O)[O-])cc(N2CCOCC2)[nH+]1 ZINC000217509160 567172756 /nfs/dbraw/zinc/17/27/56/567172756.db2.gz GIOISTIXQVSNSH-UHFFFAOYSA-N 0 1 266.301 0.142 40 0 CCABMN C[C@H]1C(=O)NC[C@H]2CN(Cc3nccs3)C[C@H]21 ZINC000096070426 185085641 /nfs/dbraw/zinc/08/56/41/185085641.db2.gz HUSIQULUOPNYKZ-UTLUCORTSA-N 0 1 251.355 0.957 40 0 CCABMN Nn1c(=O)c(Cc2ccc(Cl)cc2)n[nH]c1=S ZINC000103526999 349702237 /nfs/dbraw/zinc/70/22/37/349702237.db2.gz TVUAJPJNFDFORH-UHFFFAOYSA-N 0 1 268.729 0.885 40 0 CCABMN Cc1ccc(Cl)cc1NC(=O)C[C@H]([NH2+]CCN)C(=O)[O-] ZINC000032559948 348135338 /nfs/dbraw/zinc/13/53/38/348135338.db2.gz NGJAYMKVTCZPEU-NSHDSACASA-N 0 1 299.758 0.979 40 0 CCABMN CN1CCN(c2ccc(N)cc2C(=O)NC2CC2)CC1 ZINC000225486886 352007274 /nfs/dbraw/zinc/00/72/74/352007274.db2.gz RWGCHXPOTIOFDU-UHFFFAOYSA-N 0 1 274.368 0.913 40 0 CCABMN CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 ZINC000218452163 351959167 /nfs/dbraw/zinc/95/91/67/351959167.db2.gz WGRIMUKRCFFNPB-RWMBFGLXSA-N 0 1 269.366 0.449 40 0 CCABMN CCCCNS(=O)(=O)c1nnc(NC(=O)CC)s1 ZINC000223272343 351986390 /nfs/dbraw/zinc/98/63/90/351986390.db2.gz INSIRGWHOUXHHF-UHFFFAOYSA-N 0 1 292.386 0.965 40 0 CCABMN CC(=O)N1CCN(CCc2ccccc2)C[C@H]1C(N)=O ZINC000257213646 190013069 /nfs/dbraw/zinc/01/30/69/190013069.db2.gz CIMRVNCXMKXODJ-AWEZNQCLSA-N 0 1 275.352 0.247 40 0 CCABMN Cc1nc([C@H]2CCCN2CCO)cc(N(C)C)n1 ZINC000257215191 190013412 /nfs/dbraw/zinc/01/34/12/190013412.db2.gz CPCSNGGDIAVPCN-GFCCVEGCSA-N 0 1 250.346 0.980 40 0 CCABMN OCCc1cc([C@@H]2CN(c3ncccn3)CCO2)n[nH]1 ZINC000072380868 388961973 /nfs/dbraw/zinc/96/19/73/388961973.db2.gz DXVCQTAVEZIOQK-LBPRGKRZSA-N 0 1 275.312 0.312 40 0 CCABMN c1c(CN2CCOCC2)nc2n1CCN(CC1CC1)C2 ZINC000096197305 389050768 /nfs/dbraw/zinc/05/07/68/389050768.db2.gz GNOIYCNHYCDYFT-UHFFFAOYSA-N 0 1 276.384 0.941 40 0 CCABMN CC(C)NC(=O)c1noc2c1CN(C(=O)CN(C)C)CC2 ZINC000096254336 389056732 /nfs/dbraw/zinc/05/67/32/389056732.db2.gz KGKHUXRSFMANLE-UHFFFAOYSA-N 0 1 294.355 0.259 40 0 CCABMN COCCC(=O)N1CC2(C1)C[C@@H](COC)CCN2C ZINC000306133454 389090294 /nfs/dbraw/zinc/09/02/94/389090294.db2.gz MLXVNFKQQPMHEJ-LBPRGKRZSA-N 0 1 270.373 0.592 40 0 CCABMN O=C(c1cccnc1)N1CC[C@@H](c2cc(CCO)[nH]n2)C1 ZINC000072385202 176389359 /nfs/dbraw/zinc/38/93/59/176389359.db2.gz PLEIPDVNMHGNNN-GFCCVEGCSA-N 0 1 286.335 0.969 40 0 CCABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)CN2CCOCC2)C1 ZINC000072385595 176390380 /nfs/dbraw/zinc/39/03/80/176390380.db2.gz HLCUXTGXEUWLTR-LBPRGKRZSA-N 0 1 278.356 0.366 40 0 CCABMN CC(=O)N1CCOC[C@@]2(CN(CC3CC3)CCO2)C1 ZINC000096049922 278048042 /nfs/dbraw/zinc/04/80/42/278048042.db2.gz HYFAECXKCREFNA-CQSZACIVSA-N 0 1 268.357 0.346 40 0 CCABMN NC(=O)CCc1cccc([C@H]2CCC[N@@H+](CC(=O)[O-])C2)n1 ZINC000072366614 295042908 /nfs/dbraw/zinc/04/29/08/295042908.db2.gz CBGUEHRRYSRYMK-NSHDSACASA-N 0 1 291.351 0.764 40 0 CCABMN NC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)C1CCOCC1 ZINC000072388664 303350462 /nfs/dbraw/zinc/35/04/62/303350462.db2.gz UWNKJCQYDIXMLQ-LLVKDONJSA-N 0 1 292.339 0.599 40 0 CCABMN N[C@@]12CCN(C(=O)OCc3ccccc3)[C@H]1CC(=O)N2 ZINC000097758881 349647550 /nfs/dbraw/zinc/64/75/50/349647550.db2.gz FAPDWHJYURETBM-SMDDNHRTSA-N 0 1 275.308 0.572 40 0 CCABMN CC(C)Cc1c(N)nc(NCCC[C@@H]([NH3+])C(=O)[O-])[nH]c1=O ZINC000004633117 347999415 /nfs/dbraw/zinc/99/94/15/347999415.db2.gz BVEJPIWWMOWUNG-SECBINFHSA-N 0 1 297.359 0.155 40 0 CCABMN Cc1ccc(NC(=O)C[C@@H]([NH2+]CCN)C(=O)[O-])cc1 ZINC000039403915 348229828 /nfs/dbraw/zinc/22/98/28/348229828.db2.gz YMCMESUQAMSJMB-LLVKDONJSA-N 0 1 265.313 0.325 40 0 CCABMN CNC(=O)[C@H]1CN(Cc2ccncc2)[C@@H]2CCO[C@@H]21 ZINC000108525526 186221512 /nfs/dbraw/zinc/22/15/12/186221512.db2.gz KGWAALGXAUNXLQ-YNEHKIRRSA-N 0 1 261.325 0.417 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)CO ZINC000218086643 351954084 /nfs/dbraw/zinc/95/40/84/351954084.db2.gz FOMFHAUXNVGRLJ-AGIUHOORSA-N 0 1 285.365 0.286 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)CO ZINC000218417691 351958472 /nfs/dbraw/zinc/95/84/72/351958472.db2.gz YSYPYTMKEPOEGV-AGIUHOORSA-N 0 1 269.366 0.585 40 0 CCABMN CO[C@H]1CSC2(CN(C(=O)c3ccn[nH]3)C2)C1 ZINC000575404300 359043781 /nfs/dbraw/zinc/04/37/81/359043781.db2.gz RQQUYUHWAHAYJC-MRVPVSSYSA-N 0 1 253.327 0.756 40 0 CCABMN COCc1nnc2n1CCN(Cc1cn[nH]c1)[C@H](C)C2 ZINC000585097434 359247645 /nfs/dbraw/zinc/24/76/45/359247645.db2.gz JZTSXGRZSOYQJC-SNVBAGLBSA-N 0 1 276.344 0.594 40 0 CCABMN O=C([O-])C[N@@H+]1CCC[C@](O)(COc2ccccc2)C1 ZINC000585269315 359255896 /nfs/dbraw/zinc/25/58/96/359255896.db2.gz OXVVWZDBXCPVOI-CQSZACIVSA-N 0 1 265.309 0.977 40 0 CCABMN CO[C@@H]1CCCC[C@@H](N(C)C(=O)c2ccn[nH]2)[C@H]1O ZINC000257283961 190026275 /nfs/dbraw/zinc/02/62/75/190026275.db2.gz PARBRVQNZMRLIR-IJLUTSLNSA-N 0 1 267.329 0.800 40 0 CCABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cnccn1 ZINC000257331391 190035710 /nfs/dbraw/zinc/03/57/10/190035710.db2.gz XSQOMHDDWIAMFK-NSHDSACASA-N 0 1 273.296 0.722 40 0 CCABMN O=C(CN1CCCC1)N1C[C@@H](O)[C@H](Oc2ccccc2)C1 ZINC000257334530 190036071 /nfs/dbraw/zinc/03/60/71/190036071.db2.gz YGILXMMUVAPTRT-HUUCEWRRSA-N 0 1 290.363 0.733 40 0 CCABMN CNC(=O)CN1CCC(c2nccnc2CN(C)C)CC1 ZINC000257341764 190037359 /nfs/dbraw/zinc/03/73/59/190037359.db2.gz ZLXDMGBTUUAMBA-UHFFFAOYSA-N 0 1 291.399 0.464 40 0 CCABMN COCC[C@H]1CO[C@H]2CN(CC(=O)N(C)C)C[C@@H]12 ZINC000248061907 285181594 /nfs/dbraw/zinc/18/15/94/285181594.db2.gz ZDBBLULLXHTOJF-SRVKXCTJSA-N 0 1 256.346 0.058 40 0 CCABMN COC[C@@H]1CN(CC2CCOCC2)Cc2nnn(C)c21 ZINC000096060641 285299883 /nfs/dbraw/zinc/29/98/83/285299883.db2.gz KFORPHUPTJMNOI-LBPRGKRZSA-N 0 1 280.372 0.787 40 0 CCABMN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(N)CO)cc1 ZINC000242701530 256698258 /nfs/dbraw/zinc/69/82/58/256698258.db2.gz WGRIMUKRCFFNPB-AGIUHOORSA-N 0 1 269.366 0.449 40 0 CCABMN COC(=O)C1=C(C)[C@](C(C)=O)(C(=O)OC)[C@@H]2CC[C@H]1N2C ZINC000004804523 388760416 /nfs/dbraw/zinc/76/04/16/388760416.db2.gz FUROGEMEBUZQHT-JRPNMDOOSA-N 0 1 295.335 0.701 40 0 CCABMN O=C([O-])C[N@@H+]1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccco1 ZINC000096252446 389057374 /nfs/dbraw/zinc/05/73/74/389057374.db2.gz WIBYUJQQFRZAKW-AOOOYVTPSA-N 0 1 264.281 0.653 40 0 CCABMN Cc1nc(N2CCC[N@H+](C)CC2)ncc1C(=O)[O-] ZINC000096511726 389062722 /nfs/dbraw/zinc/06/27/22/389062722.db2.gz CPLRSBGDMSDMBQ-UHFFFAOYSA-N 0 1 250.302 0.625 40 0 CCABMN CCS(=O)(=O)[C@H](CO)[C@H](N)c1cccc(C)c1 ZINC000096525271 389064770 /nfs/dbraw/zinc/06/47/70/389064770.db2.gz CJUHIMJDKXFBQB-VXGBXAGGSA-N 0 1 257.355 0.790 40 0 CCABMN O=C(NCCC1=CNC(=O)N[C@H]1O)NC1CCCCC1 ZINC000225222752 389145345 /nfs/dbraw/zinc/14/53/45/389145345.db2.gz YUMIXUCBLUGPOR-NSHDSACASA-N 0 1 282.344 0.728 40 0 CCABMN CC(=O)N[C@H]1CC[C@H]([N@@H+](CC(=O)[O-])C2CC2)CC1 ZINC000242723135 389202657 /nfs/dbraw/zinc/20/26/57/389202657.db2.gz YEDOAKMDGPXLAG-XYPYZODXSA-N 0 1 254.330 0.983 40 0 CCABMN Cc1cncnc1C1CCN([C@@H]2COC[C@H]2O)CC1 ZINC000257224766 397439665 /nfs/dbraw/zinc/43/96/65/397439665.db2.gz FDHBXVFQUOCFNN-CHWSQXEVSA-N 0 1 263.341 0.724 40 0 CCABMN C[C@H]1CCC[C@H]1OC[C@H](O)CN1CCN(C)CC1 ZINC000022823097 171399761 /nfs/dbraw/zinc/39/97/61/171399761.db2.gz IPEVRAKFVVFBAI-BFHYXJOUSA-N 0 1 256.390 0.800 40 0 CCABMN NC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1ccccn1 ZINC000072388608 176393287 /nfs/dbraw/zinc/39/32/87/176393287.db2.gz HVWVPLRRYWWRLK-NSHDSACASA-N 0 1 285.307 0.881 40 0 CCABMN NC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)c1cnccn1 ZINC000072388620 176393518 /nfs/dbraw/zinc/39/35/18/176393518.db2.gz XFDQVYYIJDFSMH-JTQLQIEISA-N 0 1 286.295 0.276 40 0 CCABMN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 ZINC000218452243 276671746 /nfs/dbraw/zinc/67/17/46/276671746.db2.gz WGRIMUKRCFFNPB-JHJVBQTASA-N 0 1 269.366 0.449 40 0 CCABMN C[C@H]1NC(=O)COC12CCN(Cc1cnn(C)c1)CC2 ZINC000096062192 185083000 /nfs/dbraw/zinc/08/30/00/185083000.db2.gz FXCOBVCZXBLDRO-LLVKDONJSA-N 0 1 278.356 0.290 40 0 CCABMN CCS(=O)(=O)N1CCC2(CN(C[C@H]3CCOC3)C2)C1 ZINC000096070900 185087355 /nfs/dbraw/zinc/08/73/55/185087355.db2.gz LYDYBYAWKUZYEK-GFCCVEGCSA-N 0 1 288.413 0.380 40 0 CCABMN CN1CCNC(=O)C12CCN(Cc1cccnc1)CC2 ZINC000096090340 185095073 /nfs/dbraw/zinc/09/50/73/185095073.db2.gz SAPFKRMTHYHIAJ-UHFFFAOYSA-N 0 1 274.368 0.478 40 0 CCABMN CN(C)Cc1nccnc1C1CCN(CC(N)=O)CC1 ZINC000257315364 282150694 /nfs/dbraw/zinc/15/06/94/282150694.db2.gz VAZVIRPYROSADW-UHFFFAOYSA-N 0 1 277.372 0.203 40 0 CCABMN Cc1cnc(N2CCc3[nH]nc(C(=O)N(C)C)c3C2)nc1 ZINC000096066583 136518151 /nfs/dbraw/zinc/51/81/51/136518151.db2.gz GHPQHHISPQEBOJ-UHFFFAOYSA-N 0 1 286.339 0.773 40 0 CCABMN Cc1cnnn1C[C@@H]1CC[C@H]2[C@H]1OCCN2CCO ZINC000253599247 352537547 /nfs/dbraw/zinc/53/75/47/352537547.db2.gz ONHNEPGXTGKDHL-AVGNSLFASA-N 0 1 266.345 0.058 40 0 CCABMN OC[C@H]1CCCN(Cc2ccnc(N3CCOCC3)n2)C1 ZINC000072397385 348922079 /nfs/dbraw/zinc/92/20/79/348922079.db2.gz MLGWSRAYMBHDGQ-ZDUSSCGKSA-N 0 1 292.383 0.518 40 0 CCABMN COC[C@H]1C[C@@H](NCc2ccc(C)o2)[C@H](O)[C@@H]1O ZINC000225509084 352006956 /nfs/dbraw/zinc/00/69/56/352006956.db2.gz HHKKLKIHPFFXHL-JHEVNIALSA-N 0 1 255.314 0.434 40 0 biogenic,in-vitro CCABMN CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)CO ZINC000218417838 351958139 /nfs/dbraw/zinc/95/81/39/351958139.db2.gz YSYPYTMKEPOEGV-AVGNSLFASA-N 0 1 269.366 0.585 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(N)CO ZINC000218545004 351959857 /nfs/dbraw/zinc/95/98/57/351959857.db2.gz HRSUERBBNBWIPD-WOPDTQHZSA-N 0 1 273.329 0.416 40 0 CCABMN C[C@@H](Oc1cccc(N)c1)C(=O)N1CCN[C@H](C)C1 ZINC000225400193 352003700 /nfs/dbraw/zinc/00/37/00/352003700.db2.gz BTDODDJIHSVXHF-GHMZBOCLSA-N 0 1 263.341 0.856 40 0 CCABMN c1ncn2c1CNC[C@H]2COCC1CCOCC1 ZINC000247909334 352427175 /nfs/dbraw/zinc/42/71/75/352427175.db2.gz XYPCNWVFPDWPEV-ZDUSSCGKSA-N 0 1 251.330 0.971 40 0 CCABMN O=C(NCC[C@H]1CNCc2ccnn21)c1cscn1 ZINC000585112690 359250302 /nfs/dbraw/zinc/25/03/02/359250302.db2.gz VFHDDDPVDZBXPI-VIFPVBQESA-N 0 1 277.353 0.804 40 0 CCABMN O=C([O-])c1ccc(C[N@@H+]2C[C@@H]3NC(=O)CO[C@H]3C2)cc1 ZINC000257255226 304242192 /nfs/dbraw/zinc/24/21/92/304242192.db2.gz KGQJRXBYJSYEKF-RYUDHWBXSA-N 0 1 276.292 0.084 40 0 CCABMN O=C([O-])c1ccc(C[N@H+]2C[C@@H]3NC(=O)CO[C@H]3C2)cc1 ZINC000257255226 304242194 /nfs/dbraw/zinc/24/21/94/304242194.db2.gz KGQJRXBYJSYEKF-RYUDHWBXSA-N 0 1 276.292 0.084 40 0 CCABMN C/C=c1/[nH]c(=O)/c(=C\c2ccc(Cl)cc2)[nH]c1=O ZINC000005566374 388763968 /nfs/dbraw/zinc/76/39/68/388763968.db2.gz KBGSYULESPNNHJ-JBLRHGLMSA-N 0 1 262.696 0.346 40 0 CCABMN CN1CCN(S(=O)(=O)c2ccsc2CN)CC1 ZINC000015424089 388789077 /nfs/dbraw/zinc/78/90/77/388789077.db2.gz ZZRGHOFEKVMHIB-UHFFFAOYSA-N 0 1 275.399 0.143 40 0 CCABMN C[C@H]1CN(C(=O)c2ccc3c(c2)OCCO3)CCN1 ZINC000079440415 388997110 /nfs/dbraw/zinc/99/71/10/388997110.db2.gz ASDQRKGSTWIUQG-JTQLQIEISA-N 0 1 262.309 0.892 40 0 CCABMN C[C@@H]1CN(C(=O)[C@@H]2COc3ccccc3O2)CCN1 ZINC000085340223 389006161 /nfs/dbraw/zinc/00/61/61/389006161.db2.gz GVKGSTABDLMCEJ-MFKMUULPSA-N 0 1 262.309 0.647 40 0 CCABMN COc1ncccc1CN1CCC2(CC1)CNC(=O)CO2 ZINC000096201330 389051268 /nfs/dbraw/zinc/05/12/68/389051268.db2.gz XJCCLNXQFCWZEV-UHFFFAOYSA-N 0 1 291.351 0.571 40 0 CCABMN CC(=O)N1CCO[C@@H]2CCN(C(=O)c3ccn[nH]3)CC[C@H]21 ZINC000096249511 389056761 /nfs/dbraw/zinc/05/67/61/389056761.db2.gz NGTBVCONFQYKHK-CHWSQXEVSA-N 0 1 292.339 0.262 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)CO ZINC000218467707 389136712 /nfs/dbraw/zinc/13/67/12/389136712.db2.gz LZNHYMKJECPUMQ-TUAOUCFPSA-N 0 1 289.784 0.930 40 0 CCABMN CN1CC2(C1)CN(Cc1cccnc1)C[C@H]1C[C@@H](O)CN12 ZINC000514290127 390466174 /nfs/dbraw/zinc/46/61/74/390466174.db2.gz UCYZRIQLTCZNJX-HUUCEWRRSA-N 0 1 288.395 0.017 40 0 biogenic,in-vitro CCABMN CNc1cc(C)nc([C@H]2COCCN2C(=O)CN(C)C)n1 ZINC000257217836 397439705 /nfs/dbraw/zinc/43/97/05/397439705.db2.gz DAVHEEPLTDVELR-LLVKDONJSA-N 0 1 293.371 0.288 40 0 CCABMN COc1ccc([C@H]2[C@@H](O)[C@@H](O)[C@@H](C)N2C)cc1OC ZINC000005722348 170133345 /nfs/dbraw/zinc/13/33/45/170133345.db2.gz WCNPJVPXLWJQIR-DGJRKYIQSA-N 0 1 267.325 0.801 40 0 biogenic CCABMN COc1ccc([C@@H]2[C@@H](O)[C@@H](O)[C@@H](C)N2C)cc1OC ZINC000014929190 170648732 /nfs/dbraw/zinc/64/87/32/170648732.db2.gz WCNPJVPXLWJQIR-ULTHFGNCSA-N 0 1 267.325 0.801 40 0 biogenic CCABMN CN(C)S(=O)(=O)c1ccc(CN2CCC[C@H](O)C2)cc1 ZINC000072202888 176341616 /nfs/dbraw/zinc/34/16/16/176341616.db2.gz CLMDFOHIJFWAMX-ZDUSSCGKSA-N 0 1 298.408 0.894 40 0 CCABMN NC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)Cn1cccn1 ZINC000072388649 176393526 /nfs/dbraw/zinc/39/35/26/176393526.db2.gz HWUAYQZWHJRMPZ-SNVBAGLBSA-N 0 1 288.311 0.069 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CO ZINC000218538065 276392504 /nfs/dbraw/zinc/39/25/04/276392504.db2.gz PPMBDLDMDCWVQA-TUAOUCFPSA-N 0 1 273.329 0.416 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)CO ZINC000218467542 276392752 /nfs/dbraw/zinc/39/27/52/276392752.db2.gz LZNHYMKJECPUMQ-UTUOFQBUSA-N 0 1 289.784 0.930 40 0 CCABMN CNc1nc([C@H]2CCN(C(C)=O)C2)nc2c1CNCC2 ZINC000257198354 277305465 /nfs/dbraw/zinc/30/54/65/277305465.db2.gz ZYUHCVSELQNSIA-JTQLQIEISA-N 0 1 275.356 0.500 40 0 CCABMN CC(=O)N1CC[N@@H+](CC(=O)[O-])C[C@H]1c1ccccc1 ZINC000257312158 278040395 /nfs/dbraw/zinc/04/03/95/278040395.db2.gz UMSBBEGMRJXAOC-ZDUSSCGKSA-N 0 1 262.309 0.976 40 0 CCABMN CC1(C)[C@@]2(C(=O)N3CCNCC3)CC[C@]1(C)[C@H](O)C2 ZINC000108624890 349751224 /nfs/dbraw/zinc/75/12/24/349751224.db2.gz BHCFREMODYCRNQ-DFBGVHRSSA-N 0 1 266.385 0.996 40 0 CCABMN O=C(NCC[C@H]1CNCc2ccnn21)c1cnccn1 ZINC000306142233 201844902 /nfs/dbraw/zinc/84/49/02/201844902.db2.gz WUESIMHIVZIJSP-JTQLQIEISA-N 0 1 272.312 0.138 40 0 CCABMN Nc1cc(N)nc(SCC(=O)NC[C@@H]2CCCO2)n1 ZINC000000420141 347947410 /nfs/dbraw/zinc/94/74/10/347947410.db2.gz ANSIKCDVTLBCLR-ZETCQYMHSA-N 0 1 283.357 0.028 40 0 CCABMN CCOC[C@]1(N)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217981862 351952573 /nfs/dbraw/zinc/95/25/73/351952573.db2.gz GRLWOETWXVVROK-VXGBXAGGSA-N 0 1 255.339 0.967 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CO ZINC000218463473 351958969 /nfs/dbraw/zinc/95/89/69/351958969.db2.gz GFONSLHUPCCHSF-UTUOFQBUSA-N 0 1 289.784 0.930 40 0 CCABMN CCOC[C@H]1CCN(C)C2(CN(C(=O)c3ccn[nH]3)C2)C1 ZINC000306135283 354173038 /nfs/dbraw/zinc/17/30/38/354173038.db2.gz OMLXCSIRGWUFOR-LBPRGKRZSA-N 0 1 292.383 0.983 40 0 CCABMN CN1C[C@@H](CO)CC12CN(c1ncc(F)cn1)C2 ZINC000585093913 359246321 /nfs/dbraw/zinc/24/63/21/359246321.db2.gz PEJJPLFIBBFKCH-VIFPVBQESA-N 0 1 252.293 0.119 40 0 CCABMN CCOC[C@H]1CN(C)C2(CN(C(=O)c3cnn(C)c3)C2)C1 ZINC000585093776 359246824 /nfs/dbraw/zinc/24/68/24/359246824.db2.gz FLZLXCLPFDZXIA-GFCCVEGCSA-N 0 1 292.383 0.603 40 0 CCABMN COC[C@@H]1CCn2nccc2CN1C(=O)CN(C)C ZINC000585096878 359247901 /nfs/dbraw/zinc/24/79/01/359247901.db2.gz DYGFBURSNDCGJE-LBPRGKRZSA-N 0 1 266.345 0.192 40 0 CCABMN CCc1nc(C)c(CN(C)C[C@@H]2COC[C@@H](O)[C@H]2O)[nH]1 ZINC000585290897 359262250 /nfs/dbraw/zinc/26/22/50/359262250.db2.gz IQEQSPHRCWWYLV-QKCSRTOESA-N 0 1 283.372 0.081 40 0 CCABMN Cc1cc(=O)[nH]c([C@@H]2CN(Cc3cnc[nH]3)CCO2)n1 ZINC000257269953 190024129 /nfs/dbraw/zinc/02/41/29/190024129.db2.gz MSCYRGYUQDYPLR-NSHDSACASA-N 0 1 275.312 0.787 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1ccc2c(c1)OCO2 ZINC000242437293 256699377 /nfs/dbraw/zinc/69/93/77/256699377.db2.gz BWXFFAYEROOJEF-UTUOFQBUSA-N 0 1 269.322 0.643 40 0 CCABMN CCS(=O)(=O)[C@H](CO)[C@H](N)c1ccc(N)cc1 ZINC000096525194 389064843 /nfs/dbraw/zinc/06/48/43/389064843.db2.gz UXLMRMIQXRVDMT-GHMZBOCLSA-N 0 1 258.343 0.064 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@]1(N)CO ZINC000252515284 389264587 /nfs/dbraw/zinc/26/45/87/389264587.db2.gz IDXPQNKVDPHMQV-JHJVBQTASA-N 0 1 299.348 0.006 40 0 CCABMN c1ncc(CN2CCOC[C@@H](Cc3cnccn3)C2)[nH]1 ZINC000072388204 176393421 /nfs/dbraw/zinc/39/34/21/176393421.db2.gz FWLYDIYEADAAIW-LBPRGKRZSA-N 0 1 273.340 0.891 40 0 CCABMN C[N@@H+]1CCc2nc(NC[C@H]3CCCO3)[n-]c(=O)c2C1 ZINC000072415037 176399902 /nfs/dbraw/zinc/39/99/02/176399902.db2.gz GWOZBHPMXCUDQM-SECBINFHSA-N 0 1 264.329 0.349 40 0 CCABMN C[N@H+]1CCc2nc(NC[C@H]3CCCO3)[n-]c(=O)c2C1 ZINC000072415037 176399903 /nfs/dbraw/zinc/39/99/03/176399903.db2.gz GWOZBHPMXCUDQM-SECBINFHSA-N 0 1 264.329 0.349 40 0 CCABMN O=C1Nc2nc(N3CCCCC3)nc3c2C1CC(=O)N3 ZINC000104279407 280305219 /nfs/dbraw/zinc/30/52/19/280305219.db2.gz COKJDLITAIXVBR-ZETCQYMHSA-N 0 1 273.296 0.845 40 0 CCABMN O=C1NCCO[C@H]2CN(Cc3cccnc3)CC[C@@H]12 ZINC000096107058 185099828 /nfs/dbraw/zinc/09/98/28/185099828.db2.gz UTOPUMWJOWLXHV-OLZOCXBDSA-N 0 1 261.325 0.419 40 0 CCABMN CS(=O)(=O)NC1CC2(C1)CCN(Cc1cccnc1)C2 ZINC000108528621 186221517 /nfs/dbraw/zinc/22/15/17/186221517.db2.gz VNROJZPAQXBEBS-UHFFFAOYSA-N 0 1 295.408 0.985 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(N)CO ZINC000218538010 351959907 /nfs/dbraw/zinc/95/99/07/351959907.db2.gz PPMBDLDMDCWVQA-WOPDTQHZSA-N 0 1 273.329 0.416 40 0 CCABMN CNc1ncc(C[NH2+][C@@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218760493 351961896 /nfs/dbraw/zinc/96/18/96/351961896.db2.gz GGQDPNBTXXLOKR-JTQLQIEISA-N 0 1 276.300 0.027 40 0 CCABMN C[C@@H]1[C@H](N)C(=O)N1c1cnn(C[C@H]2CCCO2)c1 ZINC000252536793 352519178 /nfs/dbraw/zinc/51/91/78/352519178.db2.gz JOLUGHJPRCCJCV-IEBDPFPHSA-N 0 1 250.302 0.125 40 0 CCABMN CC(=O)N1C[C@@H]2COCCN2C2(CN(CCC(C)C)C2)C1 ZINC000604381937 363193717 /nfs/dbraw/zinc/19/37/17/363193717.db2.gz VXRBKPXAHMMRTA-OAHLLOKOSA-N 0 1 295.427 0.650 40 0 biogenic,in-vitro CCABMN CN(C)CC(=O)N1CC[C@@](O)(COc2ccc(F)cc2)C1 ZINC000585269326 359256955 /nfs/dbraw/zinc/25/69/55/359256955.db2.gz PHDRNOBGLVOGGV-HNNXBMFYSA-N 0 1 296.342 0.730 40 0 CCABMN C[C@@]1(C(N)=O)C[N@H+](Cc2cccc(C(=O)[O-])c2)CCO1 ZINC000257210418 190012119 /nfs/dbraw/zinc/01/21/19/190012119.db2.gz BUMWHBOBEDYAJP-AWEZNQCLSA-N 0 1 278.308 0.461 40 0 CCABMN C[C@@]1(C(N)=O)C[N@@H+](Cc2cccc(C(=O)[O-])c2)CCO1 ZINC000257210418 190012120 /nfs/dbraw/zinc/01/21/20/190012120.db2.gz BUMWHBOBEDYAJP-AWEZNQCLSA-N 0 1 278.308 0.461 40 0 CCABMN Cc1cc(=O)[n-]c([C@@H]2CN(C3CC[NH+](C)CC3)CCO2)n1 ZINC000257321536 190033460 /nfs/dbraw/zinc/03/34/60/190033460.db2.gz WCBXWFLCDNVFKD-ZDUSSCGKSA-N 0 1 292.383 0.958 40 0 CCABMN COc1cc(C)cc2c(=O)ccn(Cc3nn[nH]n3)c12 ZINC000064874698 388942231 /nfs/dbraw/zinc/94/22/31/388942231.db2.gz DNGYIEAIBATQSE-UHFFFAOYSA-N 0 1 271.280 0.880 40 0 CCABMN COC[C@@H]1CCN(C)C2(CN(C(=O)c3cn(C)cn3)C2)C1 ZINC000306123144 389089762 /nfs/dbraw/zinc/08/97/62/389089762.db2.gz AFOFSGKZMYRBMC-GFCCVEGCSA-N 0 1 292.383 0.603 40 0 CCABMN COC[C@H]1Cn2nccc2CN(C[C@H]2CCOC2)C1 ZINC000107210502 389095378 /nfs/dbraw/zinc/09/53/78/389095378.db2.gz OSTVAZKKONMAIS-CHWSQXEVSA-N 0 1 265.357 0.998 40 0 CCABMN CC(=O)N1CCN(CCC(N)=O)[C@@H](c2ccccc2)C1 ZINC000257219004 397439493 /nfs/dbraw/zinc/43/94/93/397439493.db2.gz DFFRIMHRZVUTFF-CQSZACIVSA-N 0 1 275.352 0.767 40 0 CCABMN OCCc1cc(CC2(NC3CCOCC3)COC2)no1 ZINC000072321910 176369188 /nfs/dbraw/zinc/36/91/88/176369188.db2.gz OZWXUODGHUWUPY-UHFFFAOYSA-N 0 1 282.340 0.290 40 0 biogenic,in-vitro CCABMN NC(=O)c1cn[nH]c1[C@@H]1CCCN1C(=O)Cn1cccn1 ZINC000072388650 176393567 /nfs/dbraw/zinc/39/35/67/176393567.db2.gz HWUAYQZWHJRMPZ-JTQLQIEISA-N 0 1 288.311 0.069 40 0 CCABMN CC(C)C(=O)Nc1nnc(S(=O)(=O)NC2CC2)s1 ZINC000222609127 544821879 /nfs/dbraw/zinc/82/18/79/544821879.db2.gz FDUSWTSYBWOOJJ-UHFFFAOYSA-N 0 1 290.370 0.573 40 0 CCABMN CN1C[C@H](C(=O)N2CCN3CCCC[C@@H]3C2)CC1=O ZINC000226097522 277201612 /nfs/dbraw/zinc/20/16/12/277201612.db2.gz QPKBBDICFQIPDY-VXGBXAGGSA-N 0 1 265.357 0.161 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CO ZINC000218492389 278117349 /nfs/dbraw/zinc/11/73/49/278117349.db2.gz YCFCQWGIZJQVDB-AXFHLTTASA-N 0 1 259.302 0.026 40 0 CCABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cn(C)nc1C ZINC000257294656 302330066 /nfs/dbraw/zinc/33/00/66/302330066.db2.gz QVCMVCUOARDDMI-GFCCVEGCSA-N 0 1 289.339 0.974 40 0 CCABMN COCC(=O)N1CCn2c(CN(C)C(C)C)cnc2C1 ZINC000096061791 185082559 /nfs/dbraw/zinc/08/25/59/185082559.db2.gz OIDLKWXYZWBFQP-UHFFFAOYSA-N 0 1 280.372 0.712 40 0 CCABMN CCS(=O)(=O)N1C[C@@H]2CN(Cc3ccncc3)C[C@H]2C1 ZINC000096080798 185090774 /nfs/dbraw/zinc/09/07/74/185090774.db2.gz OBSSKCVEWWRLFB-KBPBESRZSA-N 0 1 295.408 0.795 40 0 CCABMN Cc1cc(NN)nc(NS(=O)(=O)c2ccccc2)n1 ZINC000000270444 347943212 /nfs/dbraw/zinc/94/32/12/347943212.db2.gz LGSZZZYFJJSGEZ-UHFFFAOYSA-N 0 1 279.325 0.871 40 0 CCABMN O=C(NCCN1CCc2ccccc21)[C@@H]1CNCCO1 ZINC000019746419 348068214 /nfs/dbraw/zinc/06/82/14/348068214.db2.gz AFDJUWQHSFWCIF-AWEZNQCLSA-N 0 1 275.352 0.154 40 0 CCABMN Cc1ccc(Cl)cc1NC(=O)C[C@@H]([NH2+]CCN)C(=O)[O-] ZINC000032559947 348135458 /nfs/dbraw/zinc/13/54/58/348135458.db2.gz NGJAYMKVTCZPEU-LLVKDONJSA-N 0 1 299.758 0.979 40 0 CCABMN CC(C)N1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1ccncc1 ZINC000067897139 348789641 /nfs/dbraw/zinc/78/96/41/348789641.db2.gz OABCZSZNVDRHKF-KGLIPLIRSA-N 0 1 275.352 0.902 40 0 biogenic,in-vitro CCABMN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CO ZINC000218463552 351959028 /nfs/dbraw/zinc/95/90/28/351959028.db2.gz GFONSLHUPCCHSF-WOPDTQHZSA-N 0 1 289.784 0.930 40 0 CCABMN O=S(=O)(NC[C@H]1CNCc2ccnn21)c1ccccc1 ZINC000247301644 352408808 /nfs/dbraw/zinc/40/88/08/352408808.db2.gz FETVRLAOJQWJEH-GFCCVEGCSA-N 0 1 292.364 0.506 40 0 CCABMN COCc1nc([C@H]2CCCCN2CCn2cncn2)n[nH]1 ZINC000329830601 354262529 /nfs/dbraw/zinc/26/25/29/354262529.db2.gz JVAXCFZODWVGAW-LLVKDONJSA-N 0 1 291.359 0.770 40 0 CCABMN OCCCNc1nc(NC[C@H]2CCCO2)cc(C2CC2)n1 ZINC000328977369 202138085 /nfs/dbraw/zinc/13/80/85/202138085.db2.gz FTQQPBXBDNSSNL-GFCCVEGCSA-N 0 1 292.383 0.583 40 0 CCABMN CO[C@@]1(CCC(N)=O)CCCN(Cc2c[nH]nc2C)C1 ZINC000585276023 359258156 /nfs/dbraw/zinc/25/81/56/359258156.db2.gz LCXDSJZTXIYGGE-CQSZACIVSA-N 0 1 280.372 0.965 40 0 CCABMN CO[C@H]1CN(Cc2cnccn2)C[C@H]1CC(=O)N(C)C ZINC000585276818 359258345 /nfs/dbraw/zinc/25/83/45/359258345.db2.gz QVZBOQNLLSVUBV-YPMHNXCESA-N 0 1 278.356 0.402 40 0 CCABMN C[C@@H]1c2ncc(CCOCC(=O)N(C)C)n2CCN1C ZINC000585096985 359248253 /nfs/dbraw/zinc/24/82/53/359248253.db2.gz DFRIKUZIFJWVNN-LLVKDONJSA-N 0 1 280.372 0.537 40 0 CCABMN CC(=O)NC[C@]1(O)CCN(Cc2cccs2)C[C@H]1O ZINC000585261358 359255251 /nfs/dbraw/zinc/25/52/51/359255251.db2.gz BTYJYOQYEPQMIX-CHWSQXEVSA-N 0 1 284.381 0.182 40 0 CCABMN NC(=O)CCN1CCO[C@@](CO)(Cc2ccccc2)C1 ZINC000585269468 359256450 /nfs/dbraw/zinc/25/64/50/359256450.db2.gz VQIFYFZEXDRBCH-HNNXBMFYSA-N 0 1 278.352 0.168 40 0 CCABMN CNC(=O)CC[C@]1(O)CCCN(Cc2cnc[nH]2)C1 ZINC000585275267 359256910 /nfs/dbraw/zinc/25/69/10/359256910.db2.gz BNKGGFUYCPKKGF-CYBMUJFWSA-N 0 1 266.345 0.263 40 0 CCABMN CCn1cnc2cc(NC(=O)[C@H]3CNCCO3)ccc21 ZINC000257197528 190010175 /nfs/dbraw/zinc/01/01/75/190010175.db2.gz CBEPMGXZXYREPP-CYBMUJFWSA-N 0 1 274.324 0.983 40 0 CCABMN CO[C@H]1CCN(CC(=O)N2CCOCC2)C[C@@]12CCCO2 ZINC000257220986 190014522 /nfs/dbraw/zinc/01/45/22/190014522.db2.gz DNCBETYANVMXRA-ZFWWWQNUSA-N 0 1 298.383 0.115 40 0 CCABMN O=C(c1ccn[nH]1)N1CCOC[C@@H]1CCc1cnccn1 ZINC000257269709 190024051 /nfs/dbraw/zinc/02/40/51/190024051.db2.gz MRBAHFPPXVLBIU-LBPRGKRZSA-N 0 1 287.323 0.674 40 0 CCABMN CO[C@@H]1CCN(CC(=O)N(C)C)[C@H]1Cc1cnn(C)c1 ZINC000096200210 389051854 /nfs/dbraw/zinc/05/18/54/389051854.db2.gz MYFBREUCLLNPHD-QWHCGFSZSA-N 0 1 280.372 0.140 40 0 CCABMN CC(=O)N1CCOC[C@@]2(CN(C3CCOCC3)CCO2)C1 ZINC000096229523 389053854 /nfs/dbraw/zinc/05/38/54/389053854.db2.gz WLMIMSCFGLZJCQ-HNNXBMFYSA-N 0 1 298.383 0.115 40 0 CCABMN COCCN1CC[C@@]2(C1)COCc1cnc(N(C)C)nc12 ZINC000096244022 389055096 /nfs/dbraw/zinc/05/50/96/389055096.db2.gz UORJYLSEZWVNBG-OAHLLOKOSA-N 0 1 292.383 0.663 40 0 CCABMN CN(C)CC(=O)N1CC[C@]2(C1)c1ccccc1NC2=O ZINC000096244796 389056038 /nfs/dbraw/zinc/05/60/38/389056038.db2.gz LZSQITIETFKUIH-HNNXBMFYSA-N 0 1 273.336 0.670 40 0 CCABMN OCCN1CCO[C@@H]2[C@@H](Cn3ccnc3)CC[C@@H]21 ZINC000096250349 389056749 /nfs/dbraw/zinc/05/67/49/389056749.db2.gz PHGYABWWMIDBIO-FRRDWIJNSA-N 0 1 251.330 0.355 40 0 CCABMN COC[C@H]1Cn2nccc2CN([C@H]2CCOC2)C1 ZINC000107210508 389095685 /nfs/dbraw/zinc/09/56/85/389095685.db2.gz HWRFGNBLUMGMOQ-YPMHNXCESA-N 0 1 251.330 0.750 40 0 CCABMN CNC(=O)[C@H]1CN(Cc2ccco2)[C@@H]2CCO[C@@H]21 ZINC000108524175 389098239 /nfs/dbraw/zinc/09/82/39/389098239.db2.gz XJGGEOSXYPYZFG-QJPTWQEYSA-N 0 1 250.298 0.615 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@]1(N)CO ZINC000252515285 389264756 /nfs/dbraw/zinc/26/47/56/389264756.db2.gz IDXPQNKVDPHMQV-YNEHKIRRSA-N 0 1 299.348 0.006 40 0 CCABMN CC1=CCc2nsnc2[C@H]1NC(=O)c1ncn[nH]1 ZINC000006395659 397371655 /nfs/dbraw/zinc/37/16/55/397371655.db2.gz CXNPFTUQLCEGNQ-ZETCQYMHSA-N 0 1 262.298 0.630 40 0 CCABMN CC1=CCc2nsnc2[C@H]1NC(=O)c1nc[nH]n1 ZINC000006395659 397371658 /nfs/dbraw/zinc/37/16/58/397371658.db2.gz CXNPFTUQLCEGNQ-ZETCQYMHSA-N 0 1 262.298 0.630 40 0 CCABMN COCC(=O)N1CC2(C1)C[C@@H](COC)CCN2C ZINC000306125139 292174979 /nfs/dbraw/zinc/17/49/79/292174979.db2.gz CIAGQJISVDDNBJ-NSHDSACASA-N 0 1 256.346 0.202 40 0 CCABMN COCCC(=O)N1CCC[C@@H]2[C@H]1CCCCN2CC(N)=O ZINC000257289911 292270998 /nfs/dbraw/zinc/27/09/98/292270998.db2.gz QASYXAIDLFXPTF-CHWSQXEVSA-N 0 1 297.399 0.354 40 0 CCABMN COc1cc(/C=C2\NC(=O)NC2=O)ccc1OCCO ZINC000005675525 170127283 /nfs/dbraw/zinc/12/72/83/170127283.db2.gz XAVBNGYHODVMGS-TWGQIWQCSA-N 0 1 278.264 0.247 40 0 CCABMN CN(C)C(=O)C1CCN(Cc2cnn(C)c2)CC1 ZINC000071090285 176031343 /nfs/dbraw/zinc/03/13/43/176031343.db2.gz BBTQPBZMPPJIED-UHFFFAOYSA-N 0 1 250.346 0.720 40 0 CCABMN COc1ccc(CN2C(=O)CO[C@H]3C[N@H+](C)C[C@H]32)cc1 ZINC000072321553 176368888 /nfs/dbraw/zinc/36/88/88/176368888.db2.gz LSBNYRLQDWYELB-KGLIPLIRSA-N 0 1 276.336 0.737 40 0 biogenic,in-vitro CCABMN COc1ccc(CN2C(=O)CO[C@H]3CN(C)C[C@H]32)cc1 ZINC000072321553 176368889 /nfs/dbraw/zinc/36/88/89/176368889.db2.gz LSBNYRLQDWYELB-KGLIPLIRSA-N 0 1 276.336 0.737 40 0 biogenic,in-vitro CCABMN CC(=O)NCC(=O)N1CCCC[C@H]1c1[nH]ncc1C ZINC000072385762 176390382 /nfs/dbraw/zinc/39/03/82/176390382.db2.gz KWEUPZUNHCSCRY-NSHDSACASA-N 0 1 264.329 0.908 40 0 CCABMN Cc1cn[nH]c1[C@@H]1CCN(S(=O)(=O)c2cn[nH]c2)C1 ZINC000072386284 176391433 /nfs/dbraw/zinc/39/14/33/176391433.db2.gz MPOAHRDSZNNMQW-SECBINFHSA-N 0 1 281.341 0.619 40 0 CCABMN Cc1nc([C@H]2CNCCO2)cc(N2CCCOCC2)n1 ZINC000072386877 176392397 /nfs/dbraw/zinc/39/23/97/176392397.db2.gz IUODQDFUDUHELH-CYBMUJFWSA-N 0 1 278.356 0.673 40 0 CCABMN Cc1cn[nH]c1[C@@H]1CCCN1S(=O)(=O)N(C)C ZINC000257234331 301033908 /nfs/dbraw/zinc/03/39/08/301033908.db2.gz GTAGPOJSGXLVNA-VIFPVBQESA-N 0 1 258.347 0.661 40 0 CCABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cn(C)nc1C ZINC000257294657 302329365 /nfs/dbraw/zinc/32/93/65/302329365.db2.gz QVCMVCUOARDDMI-LBPRGKRZSA-N 0 1 289.339 0.974 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1ccc(OC)cc1 ZINC000218088964 333126802 /nfs/dbraw/zinc/12/68/02/333126802.db2.gz VQAXZCGZMYPFEV-SRVKXCTJSA-N 0 1 255.339 0.923 40 0 CCABMN NC(=O)c1ccc(N2C(=O)C[C@H](NC3CC3)C2=O)cc1 ZINC000103712777 349703628 /nfs/dbraw/zinc/70/36/28/349703628.db2.gz GCSCRQSTFZDESK-NSHDSACASA-N 0 1 273.292 0.169 40 0 CCABMN O=C([O-])C[N@H+](Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000032128843 348131114 /nfs/dbraw/zinc/13/11/14/348131114.db2.gz GKJTWLTXOZXEEV-GFCCVEGCSA-N 0 1 283.349 0.760 40 0 CCABMN O=C([O-])C[N@@H+](Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000032128843 348131116 /nfs/dbraw/zinc/13/11/16/348131116.db2.gz GKJTWLTXOZXEEV-GFCCVEGCSA-N 0 1 283.349 0.760 40 0 CCABMN NCC[NH2+][C@H](CC(=O)Nc1cccc(Cl)c1)C(=O)[O-] ZINC000065090322 348706797 /nfs/dbraw/zinc/70/67/97/348706797.db2.gz DWCXRLZSIZUCBC-SNVBAGLBSA-N 0 1 285.731 0.670 40 0 CCABMN C[C@H](Oc1cccc(N)c1)C(=O)N1CCN[C@H](C)C1 ZINC000225400236 352003497 /nfs/dbraw/zinc/00/34/97/352003497.db2.gz BTDODDJIHSVXHF-MNOVXSKESA-N 0 1 263.341 0.856 40 0 CCABMN CN(C)CC(=O)N1CCc2ncnc(-c3ccncc3)c2C1 ZINC000306134722 354172596 /nfs/dbraw/zinc/17/25/96/354172596.db2.gz NWAVZIJHZIFVRW-UHFFFAOYSA-N 0 1 297.362 0.985 40 0 CCABMN CN(C(=O)c1cccc(F)c1O)[C@@H]1CC[C@@H](O)[C@@H]1O ZINC000257228631 190015939 /nfs/dbraw/zinc/01/59/39/190015939.db2.gz FUPVFZKCFRDCQV-CKYFFXLPSA-N 0 1 269.272 0.488 40 0 CCABMN O=C(CN1CC[C@@]2(CCCO2)[C@@H](O)C1)N1CCCC1 ZINC000257240164 190018569 /nfs/dbraw/zinc/01/85/69/190018569.db2.gz HSIFVSVSFHCUPD-JSGCOSHPSA-N 0 1 268.357 0.225 40 0 CCABMN Nc1nccnc1C[C@H]1CCCN(C(=O)c2ccn[nH]2)C1 ZINC000257261848 190022652 /nfs/dbraw/zinc/02/26/52/190022652.db2.gz LIZUUEIVIGGFEI-SNVBAGLBSA-N 0 1 286.339 0.877 40 0 CCABMN CNc1cc(CC[C@H]2CN(CC(=O)[O-])CCO2)cc[nH+]1 ZINC000257278391 190025220 /nfs/dbraw/zinc/02/52/20/190025220.db2.gz OCBGRGBZRUIZDR-LBPRGKRZSA-N 0 1 279.340 0.841 40 0 CCABMN NC(=O)CN1CCC2(CO[C@@H](Cc3cnccn3)C2)CC1 ZINC000257313808 190032088 /nfs/dbraw/zinc/03/20/88/190032088.db2.gz UUFNCAUNJFPSSD-ZDUSSCGKSA-N 0 1 290.367 0.376 40 0 CCABMN O=C(c1[nH]nc2ccccc21)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257231690 296301912 /nfs/dbraw/zinc/30/19/12/296301912.db2.gz GHWADGUSHWJIER-WFASDCNBSA-N 0 1 287.319 0.929 40 0 CCABMN O=C([O-])C[N@H+]1CCO[C@H]2[C@H]1CC[C@H]2COc1ncccn1 ZINC000096250104 256834532 /nfs/dbraw/zinc/83/45/32/256834532.db2.gz SZOQXYYGRFYPCR-DMDPSCGWSA-N 0 1 293.323 0.419 40 0 CCABMN COC(=O)c1cccc(S(=O)(=O)NCCN(C)C)c1 ZINC000012141258 388778392 /nfs/dbraw/zinc/77/83/92/388778392.db2.gz JVMJQVOEZSWIQP-UHFFFAOYSA-N 0 1 286.353 0.313 40 0 CCABMN COC[C@]1(N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217992773 389135977 /nfs/dbraw/zinc/13/59/77/389135977.db2.gz DDMIICYJTBOEHX-NWDGAFQWSA-N 0 1 255.339 0.885 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(N)CO ZINC000252516044 389265125 /nfs/dbraw/zinc/26/51/25/389265125.db2.gz PPMBDLDMDCWVQA-IJLUTSLNSA-N 0 1 273.329 0.416 40 0 CCABMN O=C([O-])COc1ccc(CNCCC[NH2+]CCO)cc1 ZINC000013733265 170584016 /nfs/dbraw/zinc/58/40/16/170584016.db2.gz AXTZLOLNCDQXJN-UHFFFAOYSA-N 0 1 282.340 0.212 40 0 CCABMN O[C@H]1CN[C@H](c2nc(-c3ccc4c(c3)OCO4)no2)C1 ZINC000015675021 170674802 /nfs/dbraw/zinc/67/48/02/170674802.db2.gz JZFAKCMFNNQDIQ-BDAKNGLRSA-N 0 1 275.264 0.861 40 0 biogenic,in-vitro CCABMN COc1ccc(NC(=O)C[C@H]([NH2+]CCN)C(=O)[O-])cc1 ZINC000039715042 174171791 /nfs/dbraw/zinc/17/17/91/174171791.db2.gz PEZKUALFVLADAM-NSHDSACASA-N 0 1 281.312 0.025 40 0 CCABMN Cn1cc(CN2CCC[C@@H]2CCNS(C)(=O)=O)cn1 ZINC000072367998 176382141 /nfs/dbraw/zinc/38/21/41/176382141.db2.gz FAUUTJQLKVLIPC-GFCCVEGCSA-N 0 1 286.401 0.324 40 0 CCABMN Cc1nc(NCC[S@@](C)=O)cc([C@H]2CNCCO2)n1 ZINC000072387876 176393446 /nfs/dbraw/zinc/39/34/46/176393446.db2.gz CFLCAZGOORLIOZ-WYRIXSBYSA-N 0 1 284.385 0.236 40 0 CCABMN Cc1c[nH]nc1[C@H]1COCCN1C(=O)CN1CCCC1 ZINC000257254561 302330058 /nfs/dbraw/zinc/33/00/58/302330058.db2.gz KDQMUHPMXKIVPZ-GFCCVEGCSA-N 0 1 278.356 0.714 40 0 CCABMN c1cnc(N2CCN3C[C@H](Oc4cncnc4)C[C@H]3C2)nc1 ZINC000096183369 349618074 /nfs/dbraw/zinc/61/80/74/349618074.db2.gz AOQGMTLLSJHROB-QWHCGFSZSA-N 0 1 298.350 0.609 40 0 CCABMN CN(C)c1ccc(C=[NH+]Nc2nnn[n-]2)cc1[N+](=O)[O-] ZINC000005328758 348001390 /nfs/dbraw/zinc/00/13/90/348001390.db2.gz MOOZIOIKYGRRRG-IZZDOVSWSA-N 0 1 276.260 0.620 40 0 CCABMN COC(=O)C1=C(O)[C@@H]2C[C@@H](C(=O)OC)C(=O)[C@H](C1)C2 ZINC000012656243 348020776 /nfs/dbraw/zinc/02/07/76/348020776.db2.gz NVJWINZXUQDIDN-RBXMUDONSA-N 0 1 268.265 0.133 40 0 CCABMN COc1ccccc1NC(=O)C[C@H]([NH2+]CCN)C(=O)[O-] ZINC000032573518 348135397 /nfs/dbraw/zinc/13/53/97/348135397.db2.gz QHQQCQNXCPFTSM-JTQLQIEISA-N 0 1 281.312 0.025 40 0 CCABMN CN1CCN(c2ccc(N)cc2-n2cnnc2)CC1 ZINC000070461818 348891240 /nfs/dbraw/zinc/89/12/40/348891240.db2.gz YWFJRSZACYIXHU-UHFFFAOYSA-N 0 1 258.329 0.601 40 0 CCABMN CS(=O)(=O)NC1CC2(C1)CCN(Cc1ccccn1)C2 ZINC000108527606 186220428 /nfs/dbraw/zinc/22/04/28/186220428.db2.gz BXNGHNXWRGBKIW-UHFFFAOYSA-N 0 1 295.408 0.985 40 0 CCABMN CS(=O)(=O)N1C[C@@H]2CN(Cc3ccccn3)C[C@H]2C1 ZINC000247495098 352417904 /nfs/dbraw/zinc/41/79/04/352417904.db2.gz CTNGMLNCMFQESP-RYUDHWBXSA-N 0 1 281.381 0.405 40 0 CCABMN C[C@@H](CO)Nc1nc(NCc2ccccn2)cc(C2CC2)n1 ZINC000329067983 354252250 /nfs/dbraw/zinc/25/22/50/354252250.db2.gz YLNFCFLXJUHABA-NSHDSACASA-N 0 1 299.378 0.998 40 0 CCABMN CNC(=O)C[C@@H]1CN(Cc2ccc(F)cn2)C[C@@H]1OC ZINC000585276774 359258632 /nfs/dbraw/zinc/25/86/32/359258632.db2.gz IQUFHSAJTFJGFD-MFKMUULPSA-N 0 1 281.331 0.804 40 0 CCABMN COC[C@@]1(CC(N)=O)CCCN1Cc1cn(C)cn1 ZINC000585275276 359256880 /nfs/dbraw/zinc/25/68/80/359256880.db2.gz BRVMZMQHZKGQSE-ZDUSSCGKSA-N 0 1 266.345 0.277 40 0 CCABMN O=C([O-])C[N@H+]1CCO[C@@](CO)(Cc2cccc(F)c2)C1 ZINC000585276453 359258053 /nfs/dbraw/zinc/25/80/53/359258053.db2.gz OWNZZGQTTWIEOU-AWEZNQCLSA-N 0 1 283.299 0.516 40 0 CCABMN CCC[C@@H](C)NS(=O)(=O)c1nnc(NC(C)=O)s1 ZINC000222537088 189731799 /nfs/dbraw/zinc/73/17/99/189731799.db2.gz FXBLSSCIXPZYNV-ZCFIWIBFSA-N 0 1 292.386 0.963 40 0 CCABMN CC(C)C(=O)N[C@H]1CCN(Cc2cnc[nH]2)CC[C@@H]1O ZINC000257239803 190017614 /nfs/dbraw/zinc/01/76/14/190017614.db2.gz HQVITELYNTYWBH-STQMWFEESA-N 0 1 280.372 0.507 40 0 CCABMN C[N@@H+](CCO)Cc1cnn(-c2ccccc2C(=O)[O-])c1 ZINC000257247377 190018986 /nfs/dbraw/zinc/01/89/86/190018986.db2.gz IYTPKTHLCYEHHT-UHFFFAOYSA-N 0 1 275.308 0.995 40 0 CCABMN CO[C@@H]1CCC[C@@H](N(C)C(=O)CN2CCCCC2)[C@H]1O ZINC000257278616 190025729 /nfs/dbraw/zinc/02/57/29/190025729.db2.gz OCYBUPUFUSEJAG-UMVBOHGHSA-N 0 1 284.400 0.859 40 0 CCABMN O=S(=O)(c1ccccc1)N1C[C@@H](O)[C@H](N2CCCC2)C1 ZINC000257289944 190027533 /nfs/dbraw/zinc/02/75/33/190027533.db2.gz QAWFOBAEEOBMTP-ZIAGYGMSSA-N 0 1 296.392 0.516 40 0 CCABMN O=C(c1ccn[nH]1)N1CC[C@H](O)[C@]2(CCCO2)C1 ZINC000257337976 190036215 /nfs/dbraw/zinc/03/62/15/190036215.db2.gz YVGQNSWILIJNCJ-JQWIXIFHSA-N 0 1 251.286 0.166 40 0 CCABMN CCN1CCN(CC(=O)NCc2ccccc2OC)CC1 ZINC000022817164 388797220 /nfs/dbraw/zinc/79/72/20/388797220.db2.gz RMGFITIPNJKGMD-UHFFFAOYSA-N 0 1 291.395 0.949 40 0 CCABMN O=C(c1cc(C2CC2)[nH]n1)N1CCn2c(CO)nnc2C1 ZINC000012116249 388778361 /nfs/dbraw/zinc/77/83/61/388778361.db2.gz BBEJLZGQANQLHS-UHFFFAOYSA-N 0 1 288.311 0.027 40 0 CCABMN CNC(=O)C[C@H]1C[C@H]2CN(Cc3ccncc3)C[C@H]2O1 ZINC000096209935 389052928 /nfs/dbraw/zinc/05/29/28/389052928.db2.gz UYTVHKKOLRIJKM-BFHYXJOUSA-N 0 1 275.352 0.807 40 0 CCABMN CCOCC(=O)N1CCc2c(CN(C)C)[nH]nc2C1 ZINC000096255840 389057862 /nfs/dbraw/zinc/05/78/62/389057862.db2.gz VYWBTKNBNJUQHJ-UHFFFAOYSA-N 0 1 266.345 0.393 40 0 CCABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1cccnn1 ZINC000257311856 389269140 /nfs/dbraw/zinc/26/91/40/389269140.db2.gz ULHLQOMSOFTLAM-NSHDSACASA-N 0 1 273.296 0.722 40 0 CCABMN CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@@H](C)O1 ZINC000005431204 286097318 /nfs/dbraw/zinc/09/73/18/286097318.db2.gz QRZHBFJQGCCEPR-GBNDHIKLSA-N 0 1 257.208 0.176 40 0 CCABMN CNC(=O)[C@]1(C)CCCN1Cc1cnn(C)c1C ZINC000072355290 277254606 /nfs/dbraw/zinc/25/46/06/277254606.db2.gz SYZPDNRVDZDNHP-ZDUSSCGKSA-N 0 1 250.346 0.829 40 0 CCABMN CC(=O)N[C@H]1CCCC[C@@H]1[N@@H+](CC(=O)[O-])C1CC1 ZINC000079405170 278176483 /nfs/dbraw/zinc/17/64/83/278176483.db2.gz GGNLZSJAXLXQDL-RYUDHWBXSA-N 0 1 254.330 0.983 40 0 CCABMN O[C@@H]1C=C2[C@@H](C[C@@H]1O)[N@H+]1C[C@H]2c2cc3c(cc2C1)OCO3 ZINC000169488708 820922771 /nfs/dbraw/zinc/92/27/71/820922771.db2.gz JKZMYBLUKAMPKM-DGAVXFQQSA-N 0 1 287.315 0.749 40 0 biogenic,in-vitro CCABMN O[C@@H]1C=C2[C@@H](C[C@@H]1O)N1C[C@H]2c2cc3c(cc2C1)OCO3 ZINC000169488708 820922779 /nfs/dbraw/zinc/92/27/79/820922779.db2.gz JKZMYBLUKAMPKM-DGAVXFQQSA-N 0 1 287.315 0.749 40 0 biogenic,in-vitro CCABMN Cc1cc(=O)oc2cc(NC(=O)[C@@H](N)[C@H](C)O)ccc12 ZINC000098044671 349651209 /nfs/dbraw/zinc/65/12/09/349651209.db2.gz OIZVQDJSQAAKEU-SDBXPKJASA-N 0 1 276.292 0.748 40 0 CCABMN Cc1[nH]ncc1CNC(=O)c1cnn2cccnc12 ZINC000343040129 137111330 /nfs/dbraw/zinc/11/13/30/137111330.db2.gz NWOCCLPYFUMOHG-UHFFFAOYSA-N 0 1 256.269 0.691 40 0 CCABMN C[C@@H]1CCc2n[nH]c(C(=O)NCC[S@@](C)=O)c2C1 ZINC000019497095 348063634 /nfs/dbraw/zinc/06/36/34/348063634.db2.gz LZBMTGBBGKJVCW-CVJBHZAOSA-N 0 1 269.370 0.643 40 0 CCABMN Clc1ccccc1CNC12CN3CN(CN(C3)C1)C2 ZINC000019326333 348060120 /nfs/dbraw/zinc/06/01/20/348060120.db2.gz VAOPWKFOVCCRMX-UHFFFAOYSA-N 0 1 278.787 0.988 40 0 CCABMN OC[C@@H]1CCCN(Cc2cnc(N3CCOCC3)nc2)C1 ZINC000072397849 348921829 /nfs/dbraw/zinc/92/18/29/348921829.db2.gz XUHSDOMOYSBWLI-CYBMUJFWSA-N 0 1 292.383 0.518 40 0 CCABMN CC[C@H]1CN(C(=O)C(C)(C)COC)CCN1C[C@@H](C)O ZINC000153909621 350568328 /nfs/dbraw/zinc/56/83/28/350568328.db2.gz OFBXYFYDHXENDW-OLZOCXBDSA-N 0 1 286.416 0.963 40 0 CCABMN CSc1ncc(C[NH2+][C@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218761587 351962192 /nfs/dbraw/zinc/96/21/92/351962192.db2.gz AIQYEBRXQJNBJI-SNVBAGLBSA-N 0 1 293.352 0.707 40 0 CCABMN CNc1nc([C@H]2CCCN2C(C)=O)nc2c1CNCC2 ZINC000257197499 352552351 /nfs/dbraw/zinc/55/23/51/352552351.db2.gz BHPSOJABWXJVEJ-GFCCVEGCSA-N 0 1 275.356 0.847 40 0 CCABMN O=C(NCC[C@@H]1CNCc2ccnn21)c1cnccn1 ZINC000306142234 354173047 /nfs/dbraw/zinc/17/30/47/354173047.db2.gz WUESIMHIVZIJSP-SNVBAGLBSA-N 0 1 272.312 0.138 40 0 CCABMN CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1ccn[nH]1 ZINC000585275265 359256365 /nfs/dbraw/zinc/25/63/65/359256365.db2.gz BMQOKGPFWCPPID-RYUDHWBXSA-N 0 1 294.355 0.556 40 0 CCABMN COC[C@@]1(CC(=O)N(C)C)CCCN1Cc1cc[nH]n1 ZINC000585275546 359257080 /nfs/dbraw/zinc/25/70/80/359257080.db2.gz GETDSSJBOOCZDN-AWEZNQCLSA-N 0 1 280.372 0.869 40 0 CCABMN CO[C@@H]1CCN(CC(=O)NC2CCCC2)C[C@H]1CC(N)=O ZINC000585277340 359259919 /nfs/dbraw/zinc/25/99/19/359259919.db2.gz SJHWMKQFHKPNOI-DGCLKSJQSA-N 0 1 297.399 0.258 40 0 CCABMN CN(C)CC(=O)NCc1ccnc([C@H]2CCCOC2)n1 ZINC000257287266 190027017 /nfs/dbraw/zinc/02/70/17/190027017.db2.gz PPERLRJHRLQCEA-NSHDSACASA-N 0 1 278.356 0.548 40 0 CCABMN Nc1nccnc1[C@@H]1CN(C(=O)CN2CCCC2)CCO1 ZINC000257331152 190035587 /nfs/dbraw/zinc/03/55/87/190035587.db2.gz XRPOMYZLZXGFBM-NSHDSACASA-N 0 1 291.355 0.055 40 0 CCABMN O=c1[nH]c2c([nH]c(=O)[nH]c2=O)n1-c1ccc(Cl)cc1 ZINC000001562345 285197980 /nfs/dbraw/zinc/19/79/80/285197980.db2.gz WSURXXZRIHEJDE-UHFFFAOYSA-N 0 1 278.655 0.349 40 0 CCABMN CC(C)(C)OC(=O)NC[C@@H]1CC[N@@H+](CC(=O)[O-])C1 ZINC000079410398 388995991 /nfs/dbraw/zinc/99/59/91/388995991.db2.gz RIVQSUHFJYLXDU-VIFPVBQESA-N 0 1 258.318 0.918 40 0 CCABMN OCCN1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@@H]21 ZINC000096250111 389056930 /nfs/dbraw/zinc/05/69/30/389056930.db2.gz IFKVWHPOBKNRLY-FRRDWIJNSA-N 0 1 279.340 0.327 40 0 CCABMN CCS(=O)(=O)[C@H](CO)[C@@H](N)c1ccc(N)cc1 ZINC000096525199 389064698 /nfs/dbraw/zinc/06/46/98/389064698.db2.gz UXLMRMIQXRVDMT-MNOVXSKESA-N 0 1 258.343 0.064 40 0 CCABMN CCS(=O)(=O)[C@H](CO)[C@H](N)c1cccc(N)c1 ZINC000096525211 389064935 /nfs/dbraw/zinc/06/49/35/389064935.db2.gz RNJQZRWJFYCAGV-GHMZBOCLSA-N 0 1 258.343 0.064 40 0 CCABMN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 ZINC000218387483 389136810 /nfs/dbraw/zinc/13/68/10/389136810.db2.gz VPGRLJSUJARDSN-IJLUTSLNSA-N 0 1 255.339 0.195 40 0 CCABMN O=C(CN1CCCC1)NCCNC(=O)c1ccccc1 ZINC000005772749 170139145 /nfs/dbraw/zinc/13/91/45/170139145.db2.gz RWIVXPHUNIRNKV-UHFFFAOYSA-N 0 1 275.352 0.628 40 0 CCABMN COCCN1CCN(Cc2cn(C)nc2C)CC1 ZINC000072397785 176395761 /nfs/dbraw/zinc/39/57/61/176395761.db2.gz SMIQFLWHWRJNCA-UHFFFAOYSA-N 0 1 252.362 0.493 40 0 CCABMN CNC(=O)[C@@H]1CN(CCC(F)(F)F)CCN(C(C)=O)C1 ZINC000257276212 277009806 /nfs/dbraw/zinc/00/98/06/277009806.db2.gz NSUZJJZFCZGRLX-SNVBAGLBSA-N 0 1 295.305 0.465 40 0 CCABMN Cc1nc(CN2CCO[C@H]3CN(C)C[C@H]32)cs1 ZINC000096094263 185096084 /nfs/dbraw/zinc/09/60/84/185096084.db2.gz KSFSMBDRNQLHJZ-NEPJUHHUSA-N 0 1 253.371 0.966 40 0 CCABMN COCC(=O)NC[C@]12COC[C@H]1CN(Cc1ccoc1)C2 ZINC000096108391 185099395 /nfs/dbraw/zinc/09/93/95/185099395.db2.gz RJQUZOLNMYEWRW-HIFRSBDPSA-N 0 1 294.351 0.491 40 0 CCABMN Cn1ccc(C(=O)N2CCC[C@@H](c3cc(=O)n(C)[nH]3)C2)n1 ZINC000100677360 349659410 /nfs/dbraw/zinc/65/94/10/349659410.db2.gz YMOJZVNWBLYQCS-SNVBAGLBSA-N 0 1 289.339 0.879 40 0 CCABMN O=C([O-])[C@@H]1C[C@H]2CCCC[C@H]2[N@H+]1CCn1cncn1 ZINC000261588712 137010982 /nfs/dbraw/zinc/01/09/82/137010982.db2.gz KHQBXIZPAPAXHU-UTUOFQBUSA-N 0 1 264.329 0.996 40 0 CCABMN O=C1CSC(NNC(=S)Nc2ccc(O)cc2)=N1 ZINC000015057113 348038429 /nfs/dbraw/zinc/03/84/29/348038429.db2.gz UBQDQSMUDRXATC-UHFFFAOYSA-N 0 1 282.350 0.813 40 0 CCABMN CCCc1c(COC)nc(N2CCN(C)CC2)[nH]c1=O ZINC000022448476 348082243 /nfs/dbraw/zinc/08/22/43/348082243.db2.gz ABMWADGADUDXRL-UHFFFAOYSA-N 0 1 280.372 0.621 40 0 CCABMN CCNC(=O)N1CC[C@@H](NC(=O)C[N@@H+](C)C(C)C)C1 ZINC000155205753 350612922 /nfs/dbraw/zinc/61/29/22/350612922.db2.gz YGMFQRBERHDUFZ-LLVKDONJSA-N 0 1 270.377 0.247 40 0 CCABMN CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)CO)cc1 ZINC000218495090 351958990 /nfs/dbraw/zinc/95/89/90/351958990.db2.gz DFKMVCJFEHZUEU-HZSPNIEDSA-N 0 1 283.393 0.839 40 0 CCABMN CC(=O)Nc1nnc(S(=O)(=O)N[C@@H](C)C(C)C)s1 ZINC000225234308 352000891 /nfs/dbraw/zinc/00/08/91/352000891.db2.gz IOFJQZBTVVXIFH-LURJTMIESA-N 0 1 292.386 0.819 40 0 CCABMN C[N@@H+]1Cc2cncn2[C@@H](C(=O)NCc2ccco2)C1 ZINC000248131432 352433072 /nfs/dbraw/zinc/43/30/72/352433072.db2.gz NFKWLRCVDCCETP-GFCCVEGCSA-N 0 1 260.297 0.779 40 0 CCABMN CC(C)Nc1cc(C2CC2)nc(N[C@H](C)CO)n1 ZINC000328998680 202147653 /nfs/dbraw/zinc/14/76/53/202147653.db2.gz JULAEPOSSXVGDI-SECBINFHSA-N 0 1 250.346 0.811 40 0 CCABMN O=C([O-])C[N@H+]1CCO[C@](CO)(Cc2cccc(F)c2)C1 ZINC000585276454 359258572 /nfs/dbraw/zinc/25/85/72/359258572.db2.gz OWNZZGQTTWIEOU-CQSZACIVSA-N 0 1 283.299 0.516 40 0 CCABMN CN1C[C@@H](CO)CC12CN(C(=O)C1=CCCC1)C2 ZINC000585094003 359245932 /nfs/dbraw/zinc/24/59/32/359245932.db2.gz XUAFHUYQQJTWFR-NSHDSACASA-N 0 1 250.342 0.622 40 0 CCABMN Cc1cc(CN2CC3(C2)C[C@@H](CO)CN3C)no1 ZINC000585093806 359246238 /nfs/dbraw/zinc/24/62/38/359246238.db2.gz GWLYICHMCIFLNJ-LLVKDONJSA-N 0 1 251.330 0.481 40 0 CCABMN CCOC[C@H]1CN(C)C2(CN(C(=O)c3cnccn3)C2)C1 ZINC000585093930 359246679 /nfs/dbraw/zinc/24/66/79/359246679.db2.gz QBIVEERREPWZKT-GFCCVEGCSA-N 0 1 290.367 0.659 40 0 CCABMN CN(CC1(O)CCOCC1)[C@]1(C)CCS(=O)(=O)C1 ZINC000585284454 359260957 /nfs/dbraw/zinc/26/09/57/359260957.db2.gz SLFVXVFQSOMPNA-LLVKDONJSA-N 0 1 277.386 0.037 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218149835 189713610 /nfs/dbraw/zinc/71/36/10/189713610.db2.gz BWXFFAYEROOJEF-SRVKXCTJSA-N 0 1 269.322 0.643 40 0 CCABMN CC(C)(C)CN1C[C@@H](O)[C@H](NC(=O)c2cnccn2)C1 ZINC000257233912 190017217 /nfs/dbraw/zinc/01/72/17/190017217.db2.gz GRIFXFSSFVWIAT-VXGBXAGGSA-N 0 1 278.356 0.298 40 0 CCABMN C[NH+](C)C[C@]1(O)CCCN(C(=O)c2cncc([O-])c2)CC1 ZINC000257237823 190017825 /nfs/dbraw/zinc/01/78/25/190017825.db2.gz HIIHRMPOWVYITL-HNNXBMFYSA-N 0 1 293.367 0.706 40 0 CCABMN Nc1n[nH]c2nc([C@H]3CCC[N@@H+](CC(=O)[O-])C3)ccc12 ZINC000257270656 190024347 /nfs/dbraw/zinc/02/43/47/190024347.db2.gz MVCZTUAJEOSRTP-QMMMGPOBSA-N 0 1 275.312 0.804 40 0 CCABMN Nc1[nH]nc2nc([C@H]3CCC[N@H+](CC(=O)[O-])C3)ccc12 ZINC000257270656 190024348 /nfs/dbraw/zinc/02/43/48/190024348.db2.gz MVCZTUAJEOSRTP-QMMMGPOBSA-N 0 1 275.312 0.804 40 0 CCABMN Nc1[nH]nc2nc([C@H]3CCC[N@@H+](CC(=O)[O-])C3)ccc12 ZINC000257270656 190024349 /nfs/dbraw/zinc/02/43/49/190024349.db2.gz MVCZTUAJEOSRTP-QMMMGPOBSA-N 0 1 275.312 0.804 40 0 CCABMN Nc1ncnc2c(I)[nH]nc21 ZINC000089157507 295375205 /nfs/dbraw/zinc/37/52/05/295375205.db2.gz YURNROUZWRPFAP-UHFFFAOYSA-N 0 1 261.026 0.540 40 0 CCABMN CC[NH+]1CCN(C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C(=O)[O-])CC1 ZINC000017008320 285303704 /nfs/dbraw/zinc/30/37/04/285303704.db2.gz HZXBQHDDJXYSRI-XQHKEYJVSA-N 0 1 280.368 0.897 40 0 CCABMN CC(=O)N(C[C@H]1CCCC[N@H+]1CC(=O)[O-])C1CC1 ZINC000079418398 388997136 /nfs/dbraw/zinc/99/71/36/388997136.db2.gz WRMPYQAOVHVOJH-GFCCVEGCSA-N 0 1 254.330 0.936 40 0 CCABMN Cc1nnn2c1CO[C@H](CNCc1nccs1)C2 ZINC000096199146 389050350 /nfs/dbraw/zinc/05/03/50/389050350.db2.gz PFKAKLILTOIEJG-SECBINFHSA-N 0 1 265.342 0.732 40 0 CCABMN CN(C)Cc1[nH]nc2c1CCN(C(=O)c1ccc[nH]1)C2 ZINC000096255841 389058017 /nfs/dbraw/zinc/05/80/17/389058017.db2.gz PRFSBVLFJVYVHG-UHFFFAOYSA-N 0 1 273.340 0.998 40 0 CCABMN CCO[C@H]1CO[C@@]2(CCN(C(=O)CN(C)C)C2)C1 ZINC000096107694 389044452 /nfs/dbraw/zinc/04/44/52/389044452.db2.gz XTQWBCCKGOHMFJ-YPMHNXCESA-N 0 1 256.346 0.345 40 0 CCABMN CNC(=S)Nc1ccc(N2CCN(C)CC2)nc1 ZINC000055031946 134926123 /nfs/dbraw/zinc/92/61/23/134926123.db2.gz CKDRKMHSOHMTSA-UHFFFAOYSA-N 0 1 265.386 0.750 40 0 CCABMN Cc1n[nH]c(CCN2C(=O)c3ccccc3C2=O)n1 ZINC000008677783 170345155 /nfs/dbraw/zinc/34/51/55/170345155.db2.gz WLTXHOWNSDGBKX-UHFFFAOYSA-N 0 1 256.265 0.952 40 0 CCABMN Nc1[nH]nc2nc(C3CCN(C(=O)CO)CC3)ccc12 ZINC000072374104 176385320 /nfs/dbraw/zinc/38/53/20/176385320.db2.gz IPGJPNABHWWSTH-UHFFFAOYSA-N 0 1 275.312 0.238 40 0 CCABMN Cn1ccnc1CN1CC[C@@H](c2cc(CCO)n[nH]2)C1 ZINC000072385844 176390314 /nfs/dbraw/zinc/39/03/14/176390314.db2.gz ZGALHFABDPZBGC-LLVKDONJSA-N 0 1 275.356 0.668 40 0 CCABMN Cc1nccc([C@@H]2CN(C(=O)CN(C)C)CCO2)n1 ZINC000072385964 176390996 /nfs/dbraw/zinc/39/09/96/176390996.db2.gz GEENSMOCFDXTMZ-LBPRGKRZSA-N 0 1 264.329 0.247 40 0 CCABMN CC(C)(C)OC(=O)N1CCCn2c(CN)nnc2C1 ZINC000091303701 278397520 /nfs/dbraw/zinc/39/75/20/278397520.db2.gz SPRWBMLFGUVARD-UHFFFAOYSA-N 0 1 267.333 0.878 40 0 CCABMN Cc1ccc(CN2CCN[C@@H]3CS(=O)(=O)C[C@H]32)o1 ZINC000253495375 280816821 /nfs/dbraw/zinc/81/68/21/280816821.db2.gz AZHHKJAUWJOYKZ-VXGBXAGGSA-N 0 1 270.354 0.159 40 0 CCABMN CNC(=O)C1(N2CCC[C@H]2C(=O)NC(C)C)CCOCC1 ZINC000096113120 290353391 /nfs/dbraw/zinc/35/33/91/290353391.db2.gz CWANILFBTKSWEB-LBPRGKRZSA-N 0 1 297.399 0.271 40 0 biogenic,in-vitro CCABMN CCS(=O)(=O)N1C[C@H]2CN(Cc3ccccn3)C[C@@H]2C1 ZINC000096053838 185075612 /nfs/dbraw/zinc/07/56/12/185075612.db2.gz UYMBLFJKFQJDIB-CHWSQXEVSA-N 0 1 295.408 0.795 40 0 CCABMN Cc1ncsc1CN1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096107070 185099948 /nfs/dbraw/zinc/09/99/48/185099948.db2.gz WGNNGECWELCDOO-MNOVXSKESA-N 0 1 281.381 0.788 40 0 CCABMN CC1(C)[C@@H](O)[C@]2(C(=O)N3CCNCC3)CC[C@H]1C2 ZINC000085385590 179046035 /nfs/dbraw/zinc/04/60/35/179046035.db2.gz YVNWYOLVTQVMRX-WDMOLILDSA-N 0 1 252.358 0.605 40 0 CCABMN Cn1cnc(N)c1S(=O)(=O)Nc1ccccc1 ZINC000001670443 347960083 /nfs/dbraw/zinc/96/00/83/347960083.db2.gz LIBZYEPISJYFIX-UHFFFAOYSA-N 0 1 252.299 0.803 40 0 CCABMN COc1ccc(CN2CCc3[nH]c(=O)[nH]c(=O)c3C2)cc1 ZINC000004315124 347993301 /nfs/dbraw/zinc/99/33/01/347993301.db2.gz UEJZHKQKCQTGIW-UHFFFAOYSA-N 0 1 287.319 0.630 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(N)CO ZINC000218027444 351953604 /nfs/dbraw/zinc/95/36/04/351953604.db2.gz ZDPQEINZCNRYAS-SRVKXCTJSA-N 0 1 255.339 0.277 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)CO ZINC000218467794 351959329 /nfs/dbraw/zinc/95/93/29/351959329.db2.gz LZNHYMKJECPUMQ-SRVKXCTJSA-N 0 1 289.784 0.930 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(N)CO ZINC000218538135 351959845 /nfs/dbraw/zinc/95/98/45/351959845.db2.gz PPMBDLDMDCWVQA-SRVKXCTJSA-N 0 1 273.329 0.416 40 0 CCABMN CNc1ncc(C[NH2+][C@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218760535 351961601 /nfs/dbraw/zinc/96/16/01/351961601.db2.gz GGQDPNBTXXLOKR-SNVBAGLBSA-N 0 1 276.300 0.027 40 0 CCABMN Cc1cncc(CN2CC3(C2)C[C@H](CO)CN3C)n1 ZINC000585093725 359245797 /nfs/dbraw/zinc/24/57/97/359245797.db2.gz ANFQCXUMFSNNAQ-LBPRGKRZSA-N 0 1 262.357 0.283 40 0 CCABMN CCc1nc(C)c(CN2CCC[C@@](O)(CCC(N)=O)C2)[nH]1 ZINC000585278850 359259722 /nfs/dbraw/zinc/25/97/22/359259722.db2.gz VZHLMXKPOQXJMV-OAHLLOKOSA-N 0 1 294.399 0.873 40 0 CCABMN Nc1nccnc1C[C@@H]1CCCN(C(=O)c2ccn[nH]2)C1 ZINC000257261847 190022153 /nfs/dbraw/zinc/02/21/53/190022153.db2.gz LIZUUEIVIGGFEI-JTQLQIEISA-N 0 1 286.339 0.877 40 0 CCABMN CS(=O)(=O)c1c[nH]nc1[C@H]1CCN(Cc2cnc[nH]2)C1 ZINC000257316351 190032919 /nfs/dbraw/zinc/03/29/19/190032919.db2.gz VFENRTOQLIPQNS-VIFPVBQESA-N 0 1 295.368 0.526 40 0 CCABMN COc1cccc(C(=O)NCCN2CCN(C)CC2)c1 ZINC000022933350 388798349 /nfs/dbraw/zinc/79/83/49/388798349.db2.gz GPEVRIBKTWZRPG-UHFFFAOYSA-N 0 1 277.368 0.672 40 0 CCABMN CC(C)[C@H](N)c1nocc1C(=O)N1CCOCC1 ZINC000072208414 388959571 /nfs/dbraw/zinc/95/95/71/388959571.db2.gz JGXVKHCKAXQSBZ-JTQLQIEISA-N 0 1 253.302 0.803 40 0 CCABMN CCO[C@@H]1C[C@H]2CN(C(=O)c3ccnnc3)CCN2C1 ZINC000096183153 389047800 /nfs/dbraw/zinc/04/78/00/389047800.db2.gz PMMLGCJMXHGBRD-QWHCGFSZSA-N 0 1 276.340 0.412 40 0 CCABMN CCN1CCNC(=O)C12CCN(Cc1cnn(C)c1)CC2 ZINC000096230416 389055110 /nfs/dbraw/zinc/05/51/10/389055110.db2.gz CLSIQQFRMHMROY-UHFFFAOYSA-N 0 1 291.399 0.206 40 0 CCABMN CC(C)Nc1ncnc2c1CCN(C(=O)CN(C)C)CC2 ZINC000096255545 389056651 /nfs/dbraw/zinc/05/66/51/389056651.db2.gz INJSUTJPGHYIOQ-UHFFFAOYSA-N 0 1 291.399 0.786 40 0 CCABMN O=C(c1ccco1)N1C[C@H]2C[C@@H](C1)N(CCO)C2 ZINC000096252299 389057058 /nfs/dbraw/zinc/05/70/58/389057058.db2.gz RZQGESHGLHFGDI-QWRGUYRKSA-N 0 1 250.298 0.418 40 0 CCABMN CO[C@@H]1CC[C@@H](NC(=O)c2[nH]nc3c2CCCC3)[C@H]1O ZINC000257292502 389269452 /nfs/dbraw/zinc/26/94/52/389269452.db2.gz QLVFKGDDLSRQAT-NQBHXWOUSA-N 0 1 279.340 0.557 40 0 CCABMN CCOCC(=O)N1CC2(C1)C[C@@H](COC)CCN2C ZINC000306143888 286021141 /nfs/dbraw/zinc/02/11/41/286021141.db2.gz YPPXBVMNZWVIQR-LBPRGKRZSA-N 0 1 270.373 0.592 40 0 CCABMN Nc1nc(NC2CCCCC2)c(NC=O)c(=O)[nH]1 ZINC000008615470 170342905 /nfs/dbraw/zinc/34/29/05/170342905.db2.gz VLQWTKWPSLJXRT-UHFFFAOYSA-N 0 1 251.290 0.665 40 0 CCABMN CC(C)(C)OC(=O)N[C@@H]1CCCN(c2nc(N)n[nH]2)C1 ZINC000575415073 545102328 /nfs/dbraw/zinc/10/23/28/545102328.db2.gz PAFZXAKMWMXZJN-MRVPVSSYSA-N 0 1 282.348 0.880 40 0 CCABMN CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccc(C)o3)C[C@H]2N1C ZINC000096054207 185075468 /nfs/dbraw/zinc/07/54/68/185075468.db2.gz HTUFTKNMVDDBLR-FPMFFAJLSA-N 0 1 277.368 0.839 40 0 CCABMN Cc1noc([C@@]23CCO[C@@H]2CCN(C(=O)CN(C)C)C3)n1 ZINC000107710256 186188339 /nfs/dbraw/zinc/18/83/39/186188339.db2.gz YIXCICULPKYASX-BXUZGUMPSA-N 0 1 294.355 0.199 40 0 CCABMN CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)CO ZINC000218422131 351958196 /nfs/dbraw/zinc/95/81/96/351958196.db2.gz MCLNCOFIIYRDIX-DCAQKATOSA-N 0 1 275.757 0.540 40 0 CCABMN Clc1nc2[nH][n-]cc-2c(=N[C@@H]2CCC[NH2+]C2)n1 ZINC000604220546 363182296 /nfs/dbraw/zinc/18/22/96/363182296.db2.gz NMKMFBGOKXZDGG-ZCFIWIBFSA-N 0 1 252.709 0.544 40 0 CCABMN CCc1nc(C)c(CN2C[C@H](OC)[C@@H](CC(N)=O)C2)[nH]1 ZINC000585277467 359259753 /nfs/dbraw/zinc/25/97/53/359259753.db2.gz MAOMNOZBUKZLOX-JQWIXIFHSA-N 0 1 280.372 0.603 40 0 CCABMN CNC(=O)CC[C@@]1(O)CCCN(Cc2ccncc2)C1 ZINC000585275245 359257041 /nfs/dbraw/zinc/25/70/41/359257041.db2.gz BAUZIZJDXYPWIX-HNNXBMFYSA-N 0 1 277.368 0.935 40 0 CCABMN CNC(=O)c1c[nH]nc1[C@H]1CCN(Cc2cnn(C)c2)C1 ZINC000257269273 190023662 /nfs/dbraw/zinc/02/36/62/190023662.db2.gz MPHLECZOXIETPO-NSHDSACASA-N 0 1 288.355 0.492 40 0 CCABMN CNc1cc(CC[C@@H]2CN(CC(=O)[O-])CCO2)cc[nH+]1 ZINC000257278390 190025623 /nfs/dbraw/zinc/02/56/23/190025623.db2.gz OCBGRGBZRUIZDR-GFCCVEGCSA-N 0 1 279.340 0.841 40 0 CCABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cnccn1 ZINC000257331390 190035787 /nfs/dbraw/zinc/03/57/87/190035787.db2.gz XSQOMHDDWIAMFK-LLVKDONJSA-N 0 1 273.296 0.722 40 0 CCABMN CCCc1cc(C(=O)N2CCN(C)C[C@@H](C(N)=O)C2)no1 ZINC000257339283 190037401 /nfs/dbraw/zinc/03/74/01/190037401.db2.gz ZBBCBKJKVQUQAF-SNVBAGLBSA-N 0 1 294.355 0.116 40 0 CCABMN C/C=c1\[nH]c(=O)/c(=C/c2ccc(Cl)cc2)[nH]c1=O ZINC000104203181 389080584 /nfs/dbraw/zinc/08/05/84/389080584.db2.gz KBGSYULESPNNHJ-DQJREAPLSA-N 0 1 262.696 0.346 40 0 CCABMN O=C(c1cccnc1)N1CC[C@H](c2cc(CCO)[nH]n2)C1 ZINC000072385201 176389145 /nfs/dbraw/zinc/38/91/45/176389145.db2.gz PLEIPDVNMHGNNN-LBPRGKRZSA-N 0 1 286.335 0.969 40 0 CCABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)c2ccc(=O)[nH]n2)C1 ZINC000072385611 176390475 /nfs/dbraw/zinc/39/04/75/176390475.db2.gz ULHHMWSCJZCNER-SECBINFHSA-N 0 1 273.296 0.431 40 0 CCABMN OCCOc1nc(N2CCCC2)nc2c1CNCC2 ZINC000072389636 176393968 /nfs/dbraw/zinc/39/39/68/176393968.db2.gz WCPNTOKBNCGETF-UHFFFAOYSA-N 0 1 264.329 0.094 40 0 CCABMN CC(=O)NC[C@H]1OC[C@@H](NCc2cccs2)[C@@H]1O ZINC000077263836 177246386 /nfs/dbraw/zinc/24/63/86/177246386.db2.gz KZGPKEQMMXJLRW-UTUOFQBUSA-N 0 1 270.354 0.102 40 0 biogenic,in-vitro CCABMN CCOC[C@]1(N)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217981713 276464754 /nfs/dbraw/zinc/46/47/54/276464754.db2.gz GRLWOETWXVVROK-NWDGAFQWSA-N 0 1 255.339 0.967 40 0 CCABMN CCS(=O)(=O)N1C[C@@H]2CN(Cc3cccnc3)C[C@H]2C1 ZINC000096053775 185074858 /nfs/dbraw/zinc/07/48/58/185074858.db2.gz LRTZUDFKSIWYMG-KBPBESRZSA-N 0 1 295.408 0.795 40 0 CCABMN CN(C)C(=O)c1[nH]nc2c1CN(C1CCOCC1)CC2 ZINC000096066586 185084893 /nfs/dbraw/zinc/08/48/93/185084893.db2.gz SCHIVYIXFVQARY-UHFFFAOYSA-N 0 1 278.356 0.649 40 0 CCABMN O=C(c1ccno1)N1CCN2C[C@H](OCC3CC3)C[C@H]2C1 ZINC000096082316 185093152 /nfs/dbraw/zinc/09/31/52/185093152.db2.gz IEUCTCCDETUIDP-QWHCGFSZSA-N 0 1 291.351 1.000 40 0 CCABMN N[C@]12CCN(C(=O)OCc3ccccc3)[C@H]1CC(=O)N2 ZINC000097758882 349648113 /nfs/dbraw/zinc/64/81/13/349648113.db2.gz FAPDWHJYURETBM-FZMZJTMJSA-N 0 1 275.308 0.572 40 0 CCABMN O=Cc1ccccc1OCCCN1CCN(CCO)CC1 ZINC000019798067 348070775 /nfs/dbraw/zinc/07/07/75/348070775.db2.gz NMAXZNKDOAOGEH-UHFFFAOYSA-N 0 1 292.379 0.878 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CO ZINC000218497958 351958971 /nfs/dbraw/zinc/95/89/71/351958971.db2.gz XMJWYDCUERUNGV-AXFHLTTASA-N 0 1 259.302 0.026 40 0 CCABMN CN1CCC(O)(c2csc(CN3CCOCC3)n2)CC1 ZINC000225467968 352006381 /nfs/dbraw/zinc/00/63/81/352006381.db2.gz HVAOJPNZIUKTDS-UHFFFAOYSA-N 0 1 297.424 0.889 40 0 biogenic,in-vitro CCABMN Cc1nnc(SCCNC(=O)c2cnn(C)c2)[nH]1 ZINC000225888112 352016586 /nfs/dbraw/zinc/01/65/86/352016586.db2.gz DLFQDIWQSHHIPA-UHFFFAOYSA-N 0 1 266.330 0.369 40 0 CCABMN CN1C[C@H](C(=O)N2CCN3CCCC[C@H]3C2)CC1=O ZINC000245240303 352317459 /nfs/dbraw/zinc/31/74/59/352317459.db2.gz QPKBBDICFQIPDY-NEPJUHHUSA-N 0 1 265.357 0.161 40 0 CCABMN CN(Cc1ccccn1)C(=O)C[C@H]1CNCc2ccnn21 ZINC000248089795 352431675 /nfs/dbraw/zinc/43/16/75/352431675.db2.gz FFXAMWQPGFMCJR-AWEZNQCLSA-N 0 1 285.351 0.971 40 0 CCABMN CN1C[C@@H](CO)CC12CN(C(=O)Cc1ccco1)C2 ZINC000585094005 359246035 /nfs/dbraw/zinc/24/60/35/359246035.db2.gz YBOIEZQDGRNSMB-NSHDSACASA-N 0 1 264.325 0.347 40 0 CCABMN OC[C@H]1CCn2nccc2CN1CC1=CCCOC1 ZINC000585098097 359248337 /nfs/dbraw/zinc/24/83/37/359248337.db2.gz UDGWDHUJLVSYCJ-CQSZACIVSA-N 0 1 263.341 0.796 40 0 CCABMN O=C(NCC[C@H]1CNCc2ccnn21)c1ccco1 ZINC000585112446 359250797 /nfs/dbraw/zinc/25/07/97/359250797.db2.gz QTRMVMLCVXEDHT-JTQLQIEISA-N 0 1 260.297 0.941 40 0 CCABMN c1cnc(Nc2cncc([C@H]3CNCCO3)n2)nc1 ZINC000257218875 190014157 /nfs/dbraw/zinc/01/41/57/190014157.db2.gz DERIOGHDMVZBIG-SNVBAGLBSA-N 0 1 258.285 0.671 40 0 CCABMN CCCCc1ncc(CN2C[C@@H](O)[C@H](NC(C)=O)C2)[nH]1 ZINC000257238710 190017817 /nfs/dbraw/zinc/01/78/17/190017817.db2.gz HMELFEVUOBDKQJ-CHWSQXEVSA-N 0 1 280.372 0.434 40 0 CCABMN CC(=O)N1CCc2nnc([C@@H]3CCCCN3)n2CC1 ZINC000257266694 190022990 /nfs/dbraw/zinc/02/29/90/190022990.db2.gz MEBURNBBSGQTTC-NSHDSACASA-N 0 1 263.345 0.497 40 0 CCABMN Cc1cn[nH]c1[C@@H]1CCN(C(=O)CN2CCCC2=O)C1 ZINC000257267973 190023948 /nfs/dbraw/zinc/02/39/48/190023948.db2.gz MJTAAEOLEIXQBV-LLVKDONJSA-N 0 1 276.340 0.656 40 0 CCABMN CC(C)(C)OC(=O)NC1CCN(c2nc(N)n[nH]2)CC1 ZINC000096516068 389062657 /nfs/dbraw/zinc/06/26/57/389062657.db2.gz CLKSQDBSAWMZFX-UHFFFAOYSA-N 0 1 282.348 0.880 40 0 CCABMN CCS(=O)(=O)[C@@H](CO)[C@H](N)c1cccc(C)c1 ZINC000096525269 389064507 /nfs/dbraw/zinc/06/45/07/389064507.db2.gz CJUHIMJDKXFBQB-NWDGAFQWSA-N 0 1 257.355 0.790 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(N)CO ZINC000252515162 389264799 /nfs/dbraw/zinc/26/47/99/389264799.db2.gz HRSUERBBNBWIPD-QJPTWQEYSA-N 0 1 273.329 0.416 40 0 CCABMN O=C1NC(=O)/C(=C/c2ccccc2N2CCOCC2)N1 ZINC000408917391 389376783 /nfs/dbraw/zinc/37/67/83/389376783.db2.gz SPXBNSSYMGVMSV-LUAWRHEFSA-N 0 1 273.292 0.704 40 0 CCABMN O=C(c1cnccn1)N1CCC[C@H]1c1cc(CCO)[nH]n1 ZINC000072385270 176390022 /nfs/dbraw/zinc/39/00/22/176390022.db2.gz JTFHFACWCNFPGA-ZDUSSCGKSA-N 0 1 287.323 0.712 40 0 CCABMN Cn1cc(CN2CCO[C@@H](c3cc(CCO)[nH]n3)C2)cn1 ZINC000072385818 176390245 /nfs/dbraw/zinc/39/02/45/176390245.db2.gz SYQFXHKOWOPXMT-CQSZACIVSA-N 0 1 291.355 0.252 40 0 CCABMN Cn1ccc(C(=O)N2CCC[C@@H]2c2cc(CO)[nH]n2)n1 ZINC000072385786 176390366 /nfs/dbraw/zinc/39/03/66/176390366.db2.gz CTEXPYJTUTZGPJ-GFCCVEGCSA-N 0 1 275.312 0.613 40 0 CCABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)CCN2CCOCC2)C1 ZINC000072385900 176391008 /nfs/dbraw/zinc/39/10/08/176391008.db2.gz QKDZWNNQMMAZMR-ZDUSSCGKSA-N 0 1 292.383 0.756 40 0 CCABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)Cn2cccn2)C1 ZINC000072386097 176391080 /nfs/dbraw/zinc/39/10/80/176391080.db2.gz CUIMGQUWSQSHGB-NSHDSACASA-N 0 1 259.313 0.931 40 0 CCABMN CS(=O)(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@H]2C1 ZINC000096063647 185084015 /nfs/dbraw/zinc/08/40/15/185084015.db2.gz ZTEOWBOJKYRZGH-BETUJISGSA-N 0 1 281.381 0.405 40 0 CCABMN CS(=O)(=O)NCc1ncn2c1CN(CC1CC1)CCC2 ZINC000096084666 185092693 /nfs/dbraw/zinc/09/26/93/185092693.db2.gz HMLVKACLRDIEJS-UHFFFAOYSA-N 0 1 298.412 0.548 40 0 CCABMN CN1CCO[C@@H]2CN(S(=O)(=O)c3cccnc3)C[C@@H]2C1 ZINC000096107933 185099641 /nfs/dbraw/zinc/09/96/41/185099641.db2.gz OXBXUUDWCJRNJH-WCQYABFASA-N 0 1 297.380 0.033 40 0 CCABMN CNS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000225768922 530037526 /nfs/dbraw/zinc/03/75/26/530037526.db2.gz DZVZFZHXNRYBHT-UHFFFAOYSA-N 0 1 278.359 0.431 40 0 CCABMN O[C@@H]1C=C2[C@H]3C[N@@H+](Cc4cc5c(cc43)OCO5)[C@H]2C[C@H]1O ZINC000000900871 347952606 /nfs/dbraw/zinc/95/26/06/347952606.db2.gz JKZMYBLUKAMPKM-IGQOVBAYSA-N 0 1 287.315 0.749 40 0 biogenic,in-vitro CCABMN O[C@@H]1C=C2[C@H]3CN(Cc4cc5c(cc43)OCO5)[C@H]2C[C@H]1O ZINC000000900871 347952608 /nfs/dbraw/zinc/95/26/08/347952608.db2.gz JKZMYBLUKAMPKM-IGQOVBAYSA-N 0 1 287.315 0.749 40 0 biogenic,in-vitro CCABMN CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](O)[C@H](C)O1 ZINC000005431206 348001542 /nfs/dbraw/zinc/00/15/42/348001542.db2.gz QRZHBFJQGCCEPR-WNJXEPBRSA-N 0 1 257.208 0.176 40 0 CCABMN COC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)c1ccccc1 ZINC000016997581 348051903 /nfs/dbraw/zinc/05/19/03/348051903.db2.gz POUMRJPRROOAGQ-GFCCVEGCSA-N 0 1 273.292 0.924 40 0 biogenic,in-vitro CCABMN Cc1cnnn1C[C@@H]1CC[C@@H]2[C@H]1OCCN2CCO ZINC000253599250 352537168 /nfs/dbraw/zinc/53/71/68/352537168.db2.gz ONHNEPGXTGKDHL-XQQFMLRXSA-N 0 1 266.345 0.058 40 0 CCABMN Cc1ccc(C[n+]2ncn3nc(C)cc([O-])c32)cc1 ZINC000033941942 348148354 /nfs/dbraw/zinc/14/83/54/348148354.db2.gz FFZXQIBOQNTISI-UHFFFAOYSA-O 0 1 255.301 0.975 40 0 CCABMN COC[C@@]1(CNCc2nccs2)C[C@@H](O)[C@@H](O)C1 ZINC000107430766 186174539 /nfs/dbraw/zinc/17/45/39/186174539.db2.gz YGKSONJVWUMAKC-IAZYJMLFSA-N 0 1 272.370 0.381 40 0 biogenic,in-vitro CCABMN CN(C)C(=O)N1CC[C@@H]2[C@H]1CCN2Cc1cnn(C)c1 ZINC000107768329 186190118 /nfs/dbraw/zinc/19/01/18/186190118.db2.gz VFNKVIWFLJRJLD-CHWSQXEVSA-N 0 1 277.372 0.750 40 0 CCABMN Cn1nccc1CN1CCC2(CCCNC2=O)CC1 ZINC000108530548 186222094 /nfs/dbraw/zinc/22/20/94/186222094.db2.gz UZDGCVGBBMXKOZ-UHFFFAOYSA-N 0 1 262.357 0.912 40 0 CCABMN Cc1ncc(C[NH2+][C@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218761171 351962047 /nfs/dbraw/zinc/96/20/47/351962047.db2.gz LSNDKLCGJHSXSX-LLVKDONJSA-N 0 1 261.285 0.294 40 0 CCABMN CNS(=O)(=O)c1nnc(NC(=O)c2ccccc2)s1 ZINC000225077669 352000398 /nfs/dbraw/zinc/00/03/98/352000398.db2.gz IXCVQMFRQSTMOY-UHFFFAOYSA-N 0 1 298.349 0.699 40 0 CCABMN O=C(C[C@H]1CNCc2ccnn21)NCc1ccccn1 ZINC000247846259 352426194 /nfs/dbraw/zinc/42/61/94/352426194.db2.gz HFGMBKGKRVOIGB-ZDUSSCGKSA-N 0 1 271.324 0.629 40 0 CCABMN CCS(=O)(=O)N1CC2(C1)C[C@@H](CO)CN2CC1CC1 ZINC000585093870 359246344 /nfs/dbraw/zinc/24/63/44/359246344.db2.gz LTUVLWIGLUZMJP-GFCCVEGCSA-N 0 1 288.413 0.115 40 0 CCABMN CN1C[C@H](CO)CC12CN(c1ncc(F)cn1)C2 ZINC000585093912 359246552 /nfs/dbraw/zinc/24/65/52/359246552.db2.gz PEJJPLFIBBFKCH-SECBINFHSA-N 0 1 252.293 0.119 40 0 CCABMN CNC(=O)[C@@]1(C)CN(C(=O)CN2CCC(C)CC2)CCO1 ZINC000257296845 283426003 /nfs/dbraw/zinc/42/60/03/283426003.db2.gz REOZDZAMASYNKO-OAHLLOKOSA-N 0 1 297.399 0.082 40 0 CCABMN NC(=O)CN1CCC[C@](O)(COc2ccc(F)cc2)CC1 ZINC000257246882 190019290 /nfs/dbraw/zinc/01/92/90/190019290.db2.gz IWGPYBIQORXFCJ-OAHLLOKOSA-N 0 1 296.342 0.907 40 0 CCABMN CC(C)C(=O)N[C@H]1CCN(Cc2cnn(C)c2)CC[C@@H]1O ZINC000257256823 190021717 /nfs/dbraw/zinc/02/17/17/190021717.db2.gz KNASTANEQRDSLT-KBPBESRZSA-N 0 1 294.399 0.518 40 0 CCABMN CCc1nc(-c2cncnc2[C@@H]2CNCCO2)no1 ZINC000257263811 190022706 /nfs/dbraw/zinc/02/27/06/190022706.db2.gz LROHFNDNINKPOC-VIFPVBQESA-N 0 1 261.285 0.750 40 0 CCABMN Cc1cccnc1CN1CC[C@H]2OCC(=O)N(C)[C@H]2C1 ZINC000257291855 190027481 /nfs/dbraw/zinc/02/74/81/190027481.db2.gz QIWYRMZYIFWMFS-UONOGXRCSA-N 0 1 275.352 0.822 40 0 CCABMN COCc1nnc(C2CCN([C@@H]3COC[C@@H]3O)CC2)o1 ZINC000257313796 190031763 /nfs/dbraw/zinc/03/17/63/190031763.db2.gz UUEIELZHDFPAID-MNOVXSKESA-N 0 1 283.328 0.155 40 0 CCABMN Nc1nccnc1[C@H]1CN(C(=O)CN2CCCC2)CCO1 ZINC000257331151 190035705 /nfs/dbraw/zinc/03/57/05/190035705.db2.gz XRPOMYZLZXGFBM-LLVKDONJSA-N 0 1 291.355 0.055 40 0 CCABMN COCC(=O)N[C@@H]1CN(Cc2ccc(C)s2)C[C@H]1O ZINC000257343812 190037729 /nfs/dbraw/zinc/03/77/29/190037729.db2.gz ZUNCJMWYOBADQZ-VXGBXAGGSA-N 0 1 284.381 0.364 40 0 CCABMN CCOC(=O)c1c(C)[nH]c(C(=O)CNCCCO)c1C ZINC000096305941 256839297 /nfs/dbraw/zinc/83/92/97/256839297.db2.gz DGBUXSXFKGCWMU-UHFFFAOYSA-N 0 1 282.340 0.963 40 0 CCABMN OCCOCc1[nH]nc2c1CN(Cc1ccccn1)C2 ZINC000096260213 256836472 /nfs/dbraw/zinc/83/64/72/256836472.db2.gz BJLAFKRRJICOIG-UHFFFAOYSA-N 0 1 274.324 0.829 40 0 CCABMN COC(=O)C1=C(C)[C@](C(C)=O)(C(=O)OC)[C@H]2CC[C@@H]1N2C ZINC000031649009 388830757 /nfs/dbraw/zinc/83/07/57/388830757.db2.gz FUROGEMEBUZQHT-FIXISWKDSA-N 0 1 295.335 0.701 40 0 CCABMN CC(=O)N1CCC[C@H]1c1nnc2n1CCN(C)CC2 ZINC000072372755 388961274 /nfs/dbraw/zinc/96/12/74/388961274.db2.gz XHEBCXYADSWYRY-NSHDSACASA-N 0 1 263.345 0.449 40 0 CCABMN CN1c2ccccc2[C@@]2(CC[N@@H+](CC(=O)[O-])C2)C1=O ZINC000096244814 389056551 /nfs/dbraw/zinc/05/65/51/389056551.db2.gz UNBWOYGVSAXHLQ-AWEZNQCLSA-N 0 1 260.293 0.691 40 0 CCABMN OCCN1Cc2n[nH]c(COc3ccccn3)c2C1 ZINC000096260243 389058036 /nfs/dbraw/zinc/05/80/36/389058036.db2.gz PBQUTDMIUCMSDJ-UHFFFAOYSA-N 0 1 260.297 0.692 40 0 CCABMN CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccccc1C ZINC000096525258 389064538 /nfs/dbraw/zinc/06/45/38/389064538.db2.gz GIVJOZGVHNWQCA-RYUDHWBXSA-N 0 1 257.355 0.790 40 0 CCABMN COC[C@H]1CN(CC2CCOCC2)Cc2nnn(C)c21 ZINC000096060640 389045368 /nfs/dbraw/zinc/04/53/68/389045368.db2.gz KFORPHUPTJMNOI-GFCCVEGCSA-N 0 1 280.372 0.787 40 0 CCABMN C[C@@H](CN1CCOCC1)N(C)Cc1cc(C(N)=O)cs1 ZINC000279384487 389570624 /nfs/dbraw/zinc/57/06/24/389570624.db2.gz JMVOPTOWPHVIHD-NSHDSACASA-N 0 1 297.424 1.000 40 0 CCABMN Cc1ccc(C(=O)Nc2cnc3nc[nH]n3c2=O)cc1 ZINC000014291653 292080028 /nfs/dbraw/zinc/08/00/28/292080028.db2.gz OBVKKDJGULGOMK-UHFFFAOYSA-N 0 1 269.264 0.978 40 0 CCABMN CN1CCN(c2cc3[nH]c(=O)[nH]c3cc2NC=O)CC1 ZINC000006871636 397372995 /nfs/dbraw/zinc/37/29/95/397372995.db2.gz QAXIVWJQFJXXOR-UHFFFAOYSA-N 0 1 275.312 0.176 40 0 CCABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1ccnnc1 ZINC000257201539 397439528 /nfs/dbraw/zinc/43/95/28/397439528.db2.gz AHZXKKIKUWWHNN-NSHDSACASA-N 0 1 273.296 0.722 40 0 CCABMN COCc1nc(C2CCN(C(=O)CN(C)C)CC2)no1 ZINC000072364370 176379475 /nfs/dbraw/zinc/37/94/75/176379475.db2.gz WSQPNNWZCMMNIP-UHFFFAOYSA-N 0 1 282.344 0.484 40 0 CCABMN N[C@H]1CCCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000041030293 260181490 /nfs/dbraw/zinc/18/14/90/260181490.db2.gz ZBVBUBJMJCNASA-VIFPVBQESA-N 0 1 265.338 0.559 40 0 CCABMN COc1cc2nc3n(c(=O)c2cc1OC)CCNCC3 ZINC000072397758 277396274 /nfs/dbraw/zinc/39/62/74/277396274.db2.gz QPJLLJPAFAMLGD-UHFFFAOYSA-N 0 1 275.308 0.559 40 0 CCABMN CC(=O)N1CCC[C@@]2(C)[C@H]1CCCN2C(=O)CN(C)C ZINC000257297665 278018268 /nfs/dbraw/zinc/01/82/68/278018268.db2.gz RIJBQOUEKKRFNO-HIFRSBDPSA-N 0 1 281.400 0.940 40 0 CCABMN CNC(=O)[C@H]1CN(C(C)C)CCN1c1ncccn1 ZINC000247967756 334292294 /nfs/dbraw/zinc/29/22/94/334292294.db2.gz CDNVFRKOZCTRGY-LLVKDONJSA-N 0 1 263.345 0.122 40 0 CCABMN Cn1cc(C(=O)N2CCC[C@@H](c3cc(=O)n(C)[nH]3)C2)cn1 ZINC000100677592 349659146 /nfs/dbraw/zinc/65/91/46/349659146.db2.gz ZETWPVVHMUWBKL-SNVBAGLBSA-N 0 1 289.339 0.879 40 0 CCABMN CNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1cc(C)on1)C2 ZINC000097953349 529912670 /nfs/dbraw/zinc/91/26/70/529912670.db2.gz PJGTUHGGMGJXOG-TZMCWYRMSA-N 0 1 279.340 0.710 40 0 CCABMN Cc1cc(N2CC[NH+](C)CC2)nc(SCC(=O)[O-])n1 ZINC000003076984 347976528 /nfs/dbraw/zinc/97/65/28/347976528.db2.gz IILVMKCMDRALFG-UHFFFAOYSA-N 0 1 282.369 0.714 40 0 CCABMN O=C(Nc1cnc2nc[nH]n2c1=O)c1ccccc1 ZINC000014291656 348035621 /nfs/dbraw/zinc/03/56/21/348035621.db2.gz XVWCAODRLNEVAB-UHFFFAOYSA-N 0 1 255.237 0.670 40 0 CCABMN CN1CCN(CCNC(=O)c2ccc(Cl)nc2)CC1 ZINC000037980397 348220571 /nfs/dbraw/zinc/22/05/71/348220571.db2.gz FDUTVZUVKYMFQM-UHFFFAOYSA-N 0 1 282.775 0.712 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO ZINC000218147396 351955342 /nfs/dbraw/zinc/95/53/42/351955342.db2.gz IDXPQNKVDPHMQV-UPJWGTAASA-N 0 1 299.348 0.006 40 0 CCABMN C[C@@H]1c2nc(CC(=O)N3CCOCC3)cn2CCN1C ZINC000248092037 352431579 /nfs/dbraw/zinc/43/15/79/352431579.db2.gz CHJCLLMUDQCMFZ-LLVKDONJSA-N 0 1 278.356 0.291 40 0 CCABMN CN(C)C(=O)NC[C@H]1CO[C@@H]2CN(Cc3ccoc3)C[C@H]12 ZINC000306144274 354173566 /nfs/dbraw/zinc/17/35/66/354173566.db2.gz ZAVDBUBHTUMQRQ-BFHYXJOUSA-N 0 1 293.367 0.998 40 0 CCABMN CC(C)Nc1cc(C2CC2)nc(NCCCO)n1 ZINC000328999394 202146316 /nfs/dbraw/zinc/14/63/16/202146316.db2.gz JWZLMENLRRVWHZ-UHFFFAOYSA-N 0 1 250.346 0.812 40 0 CCABMN CNC(=O)CC[C@]1(O)CCCN(Cc2ccncc2)C1 ZINC000585275246 359256811 /nfs/dbraw/zinc/25/68/11/359256811.db2.gz BAUZIZJDXYPWIX-OAHLLOKOSA-N 0 1 277.368 0.935 40 0 CCABMN CCCCc1ncc(CN(C)[C@@H]2COC[C@@H](OC)[C@H]2O)[nH]1 ZINC000585290866 359262177 /nfs/dbraw/zinc/26/21/77/359262177.db2.gz IHTUBDGECBCDSH-NFAWXSAZSA-N 0 1 297.399 0.959 40 0 CCABMN CC(=O)NCc1cnc([C@@H]2CCN(c3ncccn3)C2)[nH]1 ZINC000257320005 190033822 /nfs/dbraw/zinc/03/38/22/190033822.db2.gz VUYIKNGVZCRTRY-LLVKDONJSA-N 0 1 286.339 0.830 40 0 CCABMN O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@H]23)[C@@H]1O)OCO5 ZINC000001574727 285309030 /nfs/dbraw/zinc/30/90/30/285309030.db2.gz XGVJWXAYKUHDOO-IPOQPSJVSA-N 0 1 287.315 0.749 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)CO ZINC000252515597 256689394 /nfs/dbraw/zinc/68/93/94/256689394.db2.gz MCLNCOFIIYRDIX-HBNTYKKESA-N 0 1 275.757 0.540 40 0 CCABMN Cc1cc(N2CCN(C(C)C)C[C@@H]2C(N)=O)ncn1 ZINC000072383472 388961720 /nfs/dbraw/zinc/96/17/20/388961720.db2.gz QLIBKYGKPWNXIE-LLVKDONJSA-N 0 1 263.345 0.169 40 0 CCABMN CC(=O)N1CCC(N2CCN3C(=O)N(C)C[C@H]3C2)CC1 ZINC000077266787 388988509 /nfs/dbraw/zinc/98/85/09/388988509.db2.gz GFFOVAMFTSBVRV-ZDUSSCGKSA-N 0 1 280.372 0.049 40 0 biogenic,in-vitro CCABMN CN(C)C(=O)CN1CCC2(CN(c3ncc(F)cn3)C2)C1 ZINC000096202651 389051576 /nfs/dbraw/zinc/05/15/76/389051576.db2.gz MNHPZOORPCODJT-UHFFFAOYSA-N 0 1 293.346 0.216 40 0 CCABMN CNC(=O)CN1CCc2c(n[nH]c2CN(C)C(C)C)C1 ZINC000096255844 389058129 /nfs/dbraw/zinc/05/81/29/389058129.db2.gz QFDPRWAHMDFQSR-UHFFFAOYSA-N 0 1 279.388 0.354 40 0 CCABMN CC(C)CN1Cc2n[nH]c(C(=O)N3CCOCC3)c2C1 ZINC000096066704 389044857 /nfs/dbraw/zinc/04/48/57/389044857.db2.gz VTTRLFSJKGMZJR-UHFFFAOYSA-N 0 1 278.356 0.854 40 0 CCABMN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(N)CO)cc1 ZINC000242463594 389201811 /nfs/dbraw/zinc/20/18/11/389201811.db2.gz DFKMVCJFEHZUEU-MCIONIFRSA-N 0 1 283.393 0.839 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1ccc(OC)cc1 ZINC000242688431 389202922 /nfs/dbraw/zinc/20/29/22/389202922.db2.gz VQAXZCGZMYPFEV-UTUOFQBUSA-N 0 1 255.339 0.923 40 0 CCABMN NC(=O)c1cn[nH]c1[C@H]1CCCN1C(=O)c1ccccn1 ZINC000072388607 176393544 /nfs/dbraw/zinc/39/35/44/176393544.db2.gz HVWVPLRRYWWRLK-LLVKDONJSA-N 0 1 285.307 0.881 40 0 CCABMN CN1C(=O)CC[C@@H]1C(=O)NCc1nc2ccc(F)cc2[nH]1 ZINC000187369774 544782252 /nfs/dbraw/zinc/78/22/52/544782252.db2.gz CJUJZSCVKOSXCV-LLVKDONJSA-N 0 1 290.298 0.939 40 0 CCABMN COc1cc2c(=O)ccn(Cc3nn[nH]n3)c2cc1OC ZINC000062718740 522988662 /nfs/dbraw/zinc/98/86/62/522988662.db2.gz CYEUOWBQWHNYFV-UHFFFAOYSA-N 0 1 287.279 0.580 40 0 CCABMN COCCNC(=O)[C@@H]1C[C@@H]2[C@@H](CCN2Cc2ccoc2)O1 ZINC000096055572 185075921 /nfs/dbraw/zinc/07/59/21/185075921.db2.gz CLZJAUPALMUJGX-MCIONIFRSA-N 0 1 294.351 0.774 40 0 CCABMN CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccoc3)C[C@H]2N1C ZINC000096054205 185076587 /nfs/dbraw/zinc/07/65/87/185076587.db2.gz VRSLAKWRNJMSDI-RWMBFGLXSA-N 0 1 263.341 0.530 40 0 CCABMN COCCC(=O)N1CCn2cc(CN3CCCC3)nc2C1 ZINC000096067967 185085504 /nfs/dbraw/zinc/08/55/04/185085504.db2.gz ILYLNILBDDNZRE-UHFFFAOYSA-N 0 1 292.383 0.858 40 0 CCABMN CC(=O)N[C@H]1CC[C@H]([N@@H+](CC(=O)[O-])C2CC2)CC1 ZINC000100177682 349655864 /nfs/dbraw/zinc/65/58/64/349655864.db2.gz YEDOAKMDGPXLAG-PHIMTYICSA-N 0 1 254.330 0.983 40 0 CCABMN CN(C)CCNc1c(=O)c(=O)c1NC[C@@H]1C[C@@H]2C=C[C@H]1C2 ZINC000101693610 349668613 /nfs/dbraw/zinc/66/86/13/349668613.db2.gz UREDDCQWJKVPRD-WOPDTQHZSA-N 0 1 289.379 0.880 40 0 CCABMN COC(=O)C(=O)C(C(C)=O)C(=O)NCc1ccccc1 ZINC000102962707 349687544 /nfs/dbraw/zinc/68/75/44/349687544.db2.gz IOIJZIILEHAMOE-NSHDSACASA-N 0 1 277.276 0.250 40 0 CCABMN O=C([O-])[C@@H]1C[C@H]2CCCC[C@@H]2[N@H+]1CCn1cncn1 ZINC000261588713 137010717 /nfs/dbraw/zinc/01/07/17/137010717.db2.gz KHQBXIZPAPAXHU-WOPDTQHZSA-N 0 1 264.329 0.996 40 0 CCABMN N[C@@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)c1ccccc1 ZINC000001675032 347959727 /nfs/dbraw/zinc/95/97/27/347959727.db2.gz VKWZAYTYTKGHJY-WDEREUQCSA-N 0 1 250.298 0.779 40 0 CCABMN O=S1(=O)C[C@@H]2NCCN(Cc3ccccc3)[C@H]2C1 ZINC000034924538 348152077 /nfs/dbraw/zinc/15/20/77/348152077.db2.gz PWKCCELQNORXKT-STQMWFEESA-N 0 1 266.366 0.257 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)CO ZINC000218420389 351958021 /nfs/dbraw/zinc/95/80/21/351958021.db2.gz RMAFVSWNPSFVRM-AXFHLTTASA-N 0 1 275.757 0.540 40 0 CCABMN CCNS(=O)(=O)c1nnc(NC(=O)C(C)(C)C)s1 ZINC000222892118 351983915 /nfs/dbraw/zinc/98/39/15/351983915.db2.gz ANWFVHYKLBTAQN-UHFFFAOYSA-N 0 1 292.386 0.821 40 0 CCABMN O=C(NCCC1=CNC(=O)N[C@@H]1O)Nc1ccccc1 ZINC000225222017 352001096 /nfs/dbraw/zinc/00/10/96/352001096.db2.gz KDCQBIIXXYPVRG-LLVKDONJSA-N 0 1 276.296 0.918 40 0 CCABMN COCC[C@H]1CCOC12CCN(CC(=O)N(C)C)CC2 ZINC000248031726 352430046 /nfs/dbraw/zinc/43/00/46/352430046.db2.gz TWTYXAOZNKYYHL-ZDUSSCGKSA-N 0 1 284.400 0.982 40 0 CCABMN CC(=O)N1C[C@@H]2COCCN2C2(CN(CC(C)C)C2)C1 ZINC000604381987 363192558 /nfs/dbraw/zinc/19/25/58/363192558.db2.gz XWJJLRKTWBWUDS-CQSZACIVSA-N 0 1 281.400 0.260 40 0 biogenic,in-vitro CCABMN CN1C[C@@H](CO)CC12CN(C(=O)C1CCSCC1)C2 ZINC000585093941 359246497 /nfs/dbraw/zinc/24/64/97/359246497.db2.gz RFQPOBWFVLSJLN-NSHDSACASA-N 0 1 284.425 0.655 40 0 CCABMN CC(=O)NCc1cnc(C)nc1[C@H]1CCCN1CCO ZINC000257243957 190018517 /nfs/dbraw/zinc/01/85/17/190018517.db2.gz IJHGYLUYPWXWAU-CYBMUJFWSA-N 0 1 278.356 0.550 40 0 CCABMN c1ncc(CN2CCOC[C@H](Cc3ccncn3)C2)[nH]1 ZINC000257318882 190033725 /nfs/dbraw/zinc/03/37/25/190033725.db2.gz VPUWSCDIPZJGKL-GFCCVEGCSA-N 0 1 273.340 0.891 40 0 CCABMN Cc1nccc(CN2CC[C@@]3(CCCO3)[C@@H](O)C2)n1 ZINC000257326391 190034788 /nfs/dbraw/zinc/03/47/88/190034788.db2.gz WXBGYWDHBNEKDK-KBPBESRZSA-N 0 1 263.341 0.901 40 0 CCABMN CN(C)C(=O)C[C@H]1C[C@H]2CN(Cc3cnn(C)c3)C[C@H]2O1 ZINC000096216075 389052847 /nfs/dbraw/zinc/05/28/47/389052847.db2.gz AUGXLDIZGAWTFT-BFHYXJOUSA-N 0 1 292.383 0.488 40 0 CCABMN CCOC[C@@]1(N)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217981781 389136004 /nfs/dbraw/zinc/13/60/04/389136004.db2.gz GRLWOETWXVVROK-NEPJUHHUSA-N 0 1 255.339 0.967 40 0 CCABMN COCC(=O)N1CCC(c2ccc3c(N)[nH]nc3n2)CC1 ZINC000072352974 176374114 /nfs/dbraw/zinc/37/41/14/176374114.db2.gz BSRNJKHCQDYTTL-UHFFFAOYSA-N 0 1 289.339 0.893 40 0 CCABMN CC(=O)N1CCOC[C@]2(CN(CC3CC3)CCO2)C1 ZINC000096049921 278050268 /nfs/dbraw/zinc/05/02/68/278050268.db2.gz HYFAECXKCREFNA-AWEZNQCLSA-N 0 1 268.357 0.346 40 0 CCABMN CC(=O)N1CC[C@@H]2[C@@H]1CCCCCN2CC(N)=O ZINC000257212861 278052933 /nfs/dbraw/zinc/05/29/33/278052933.db2.gz CFGGCINXXYESKP-NEPJUHHUSA-N 0 1 253.346 0.337 40 0 CCABMN CN1CCOCC12CCN(C(=O)N1CCCC1)CC2 ZINC000096074710 290062841 /nfs/dbraw/zinc/06/28/41/290062841.db2.gz DCRAASHRWLMIQS-UHFFFAOYSA-N 0 1 267.373 0.999 40 0 CCABMN N#[N+][N-]c1ccc(C(=O)NCCc2cnc[nH]2)cn1 ZINC000095475817 349614661 /nfs/dbraw/zinc/61/46/61/349614661.db2.gz DVEILVINSQBIJP-UHFFFAOYSA-O 0 1 258.265 0.957 40 0 CCABMN CNC(=O)[C@@H](CC(C)C)N1CCC[C@H]1C(=O)NC1CC1 ZINC000096112944 349618367 /nfs/dbraw/zinc/61/83/67/349618367.db2.gz REOBLVIRPJHOET-QWHCGFSZSA-N 0 1 281.400 0.890 40 0 biogenic,in-vitro CCABMN Cn1cc(CN2C[C@H]3NC(=O)CO[C@H]3C2)c2ccccc21 ZINC000067897034 348789504 /nfs/dbraw/zinc/78/95/04/348789504.db2.gz YOBPDFDNWURSCF-HIFRSBDPSA-N 0 1 285.347 0.878 40 0 biogenic,in-vitro CCABMN CN(C)C(=O)N1CC[C@@H]2[C@@H]1CCN2Cc1cnn(C)c1 ZINC000107768321 186190370 /nfs/dbraw/zinc/19/03/70/186190370.db2.gz VFNKVIWFLJRJLD-OLZOCXBDSA-N 0 1 277.372 0.750 40 0 CCABMN CN1CC2(C1)C[C@@H](OCC(=O)N1CCCC1)CS2 ZINC000248023303 352430550 /nfs/dbraw/zinc/43/05/50/352430550.db2.gz JZYKTLDFNXDZEH-LLVKDONJSA-N 0 1 270.398 0.815 40 0 CCABMN CCOCc1nnc2n1CCN(Cc1cn[nH]c1)[C@H](C)C2 ZINC000585097901 359247919 /nfs/dbraw/zinc/24/79/19/359247919.db2.gz OVYPDIMGTWLSCJ-LLVKDONJSA-N 0 1 290.371 0.985 40 0 CCABMN CNC(=O)CC[C@]1(OC)CCCN(C(=O)c2cnc[nH]2)C1 ZINC000585275588 359256695 /nfs/dbraw/zinc/25/66/95/359256695.db2.gz HBJYQSOFWIWFDO-CQSZACIVSA-N 0 1 294.355 0.557 40 0 CCABMN COC(=O)[C@@H]1Cc2nc[nH]c2CN1C1CCOCC1 ZINC000015707152 284192691 /nfs/dbraw/zinc/19/26/91/284192691.db2.gz ANNXMSHDRFDRJF-LBPRGKRZSA-N 0 1 265.313 0.488 40 0 biogenic,in-vitro CCABMN O=C(c1ccn[nH]1)N1CC[C@@]2(CCCO2)[C@@H](O)C1 ZINC000257269889 296200750 /nfs/dbraw/zinc/20/07/50/296200750.db2.gz MRVDGXWTBZIIAM-JQWIXIFHSA-N 0 1 251.286 0.166 40 0 CCABMN CCn1ncc(CNCCN2CCOCC2)c1F ZINC000256054186 190004739 /nfs/dbraw/zinc/00/47/39/190004739.db2.gz VGLVAEBRBDXYLL-UHFFFAOYSA-N 0 1 256.325 0.464 40 0 CCABMN CN(C)C(=O)CN1CCO[C@H](CCc2ccnc(N)c2)C1 ZINC000257229250 190016302 /nfs/dbraw/zinc/01/63/02/190016302.db2.gz FXIYXTSHBFRZSW-CYBMUJFWSA-N 0 1 292.383 0.385 40 0 CCABMN CO[C@H]1CN(CC(=O)N2CCCC2)CC[C@@]12CCCO2 ZINC000257234145 190016777 /nfs/dbraw/zinc/01/67/77/190016777.db2.gz GSJFBFAYPWXWDZ-ZFWWWQNUSA-N 0 1 282.384 0.879 40 0 CCABMN O=C1CN(CCN2CCCCC2)CC(=O)N2CCCCN12 ZINC000019364781 296333736 /nfs/dbraw/zinc/33/37/36/296333736.db2.gz CJWXBDRPWUQUNM-UHFFFAOYSA-N 0 1 294.399 0.154 40 0 CCABMN CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1cccc(C)c1 ZINC000096525273 389064492 /nfs/dbraw/zinc/06/44/92/389064492.db2.gz CJUHIMJDKXFBQB-RYUDHWBXSA-N 0 1 257.355 0.790 40 0 CCABMN Cc1cc(Cc2c(O)[nH]c(=O)[nH]c2=O)ccc1N(C)C ZINC000005336861 170086875 /nfs/dbraw/zinc/08/68/75/170086875.db2.gz SBJTUWDTLFYCLS-UHFFFAOYSA-N 0 1 275.308 0.586 40 0 CCABMN CC(=O)NC[C@H]1OC[C@@H](NCc2ccc(F)cc2)[C@@H]1O ZINC000077263805 177246352 /nfs/dbraw/zinc/24/63/52/177246352.db2.gz SSNCFZUWPJQFCE-MCIONIFRSA-N 0 1 282.315 0.180 40 0 biogenic,in-vitro CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(N)CO ZINC000218086575 276392687 /nfs/dbraw/zinc/39/26/87/276392687.db2.gz FOMFHAUXNVGRLJ-UPJWGTAASA-N 0 1 285.365 0.286 40 0 CCABMN COCC[C@@H]1CCOC12CN(C(=O)CN(C)C)C2 ZINC000247946944 277548592 /nfs/dbraw/zinc/54/85/92/277548592.db2.gz BCKCKYHJCAZGAX-LLVKDONJSA-N 0 1 256.346 0.202 40 0 CCABMN COc1ccccc1NC(=O)C[C@@H]([NH2+]CCN)C(=O)[O-] ZINC000032573517 278057208 /nfs/dbraw/zinc/05/72/08/278057208.db2.gz QHQQCQNXCPFTSM-SNVBAGLBSA-N 0 1 281.312 0.025 40 0 CCABMN CC(=O)N[C@H]1CCCC[C@H]1[N@@H+](CC(=O)[O-])C1CC1 ZINC000079405181 278176539 /nfs/dbraw/zinc/17/65/39/278176539.db2.gz GGNLZSJAXLXQDL-NWDGAFQWSA-N 0 1 254.330 0.983 40 0 CCABMN Cc1cc(-c2nc3c4cnn(C)c4ncn3n2)[nH]n1 ZINC000006400066 280288399 /nfs/dbraw/zinc/28/83/99/280288399.db2.gz IQNDHEMXNIDFJF-UHFFFAOYSA-N 0 1 254.257 0.710 40 0 CCABMN CN(C)CC(=O)N1CCN(c2ccc(N)cc2F)CC1 ZINC001542984399 906638671 /nfs/dbraw/zinc/63/86/71/906638671.db2.gz COHFJYUZKCKYCQ-UHFFFAOYSA-N 0 1 280.347 0.618 40 0 CCABMN CN(C)CC(=O)N1CC2(C1)CCN(c1ncccn1)C2 ZINC000096070851 185086686 /nfs/dbraw/zinc/08/66/86/185086686.db2.gz XFNXYKHBRTUFQD-UHFFFAOYSA-N 0 1 275.356 0.077 40 0 CCABMN CC1(C)[C@@]2(C(=O)N3CCNCC3)CC[C@]1(C)[C@@H](O)C2 ZINC000085385615 179046327 /nfs/dbraw/zinc/04/63/27/179046327.db2.gz BHCFREMODYCRNQ-GLQYFDAESA-N 0 1 266.385 0.996 40 0 CCABMN CC(C)[NH2+]C[C@@H](O)c1ccc(O)c([N-]S(C)(=O)=O)c1 ZINC000000000720 347936644 /nfs/dbraw/zinc/93/66/44/347936644.db2.gz HHRNQOGXBRYCHF-GFCCVEGCSA-N 0 1 288.369 0.795 40 0 in-man CCABMN C[C@H]1CCc2n[nH]c(C(=O)NCC[S@](C)=O)c2C1 ZINC000019497098 348063843 /nfs/dbraw/zinc/06/38/43/348063843.db2.gz LZBMTGBBGKJVCW-DCXZOGHSSA-N 0 1 269.370 0.643 40 0 CCABMN Cn1cc(C(=O)Nc2ccc3[nH]nc(C(N)=O)c3c2)cn1 ZINC000089996440 349418772 /nfs/dbraw/zinc/41/87/72/349418772.db2.gz QMYCSCQBXQXYRL-UHFFFAOYSA-N 0 1 284.279 0.648 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@@H](N)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218137752 351955053 /nfs/dbraw/zinc/95/50/53/351955053.db2.gz WUYKPGAIHJVSNS-DCAQKATOSA-N 0 1 255.295 0.253 40 0 CCABMN CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)CO)cc1 ZINC000218495322 351959035 /nfs/dbraw/zinc/95/90/35/351959035.db2.gz DFKMVCJFEHZUEU-BFHYXJOUSA-N 0 1 283.393 0.839 40 0 CCABMN NC(=O)c1[nH]ncc1NC(=O)c1ccc(F)s1 ZINC000252484033 352516680 /nfs/dbraw/zinc/51/66/80/352516680.db2.gz FMMLFEZSRZSPQX-UHFFFAOYSA-N 0 1 254.246 0.962 40 0 CCABMN CN1C[C@H]2OC[C@@H](CNS(=O)(=O)c3ccccc3)[C@H]2C1 ZINC000306140196 354172751 /nfs/dbraw/zinc/17/27/51/354172751.db2.gz UMOFSASTUIDEIM-MRVWCRGKSA-N 0 1 296.392 0.542 40 0 CCABMN O=C(C[C@H]1CNCc2ccnn21)N1CC(F)(F)C1 ZINC000306128289 354172870 /nfs/dbraw/zinc/17/28/70/354172870.db2.gz GWCRTQFCIPYMNC-VIFPVBQESA-N 0 1 256.256 0.395 40 0 CCABMN COC[C@H]1CCn2nccc2CN1C(=O)CN(C)C ZINC000585096873 359247686 /nfs/dbraw/zinc/24/76/86/359247686.db2.gz DYGFBURSNDCGJE-GFCCVEGCSA-N 0 1 266.345 0.192 40 0 CCABMN Cc1ccc(OC[C@]2(O)COCCN(CCO)C2)cc1 ZINC000585269518 359256659 /nfs/dbraw/zinc/25/66/59/359256659.db2.gz XXHWSCYWFPMTIP-OAHLLOKOSA-N 0 1 281.352 0.429 40 0 CCABMN CCCN(Cc1ccc(COC)o1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291228 359263299 /nfs/dbraw/zinc/26/32/99/359263299.db2.gz NOGGLGXNNPPLIZ-KFWWJZLASA-N 0 1 299.367 0.759 40 0 CCABMN CN(Cc1cc2ccccc2o1)[C@@H]1COC[C@@H](O)[C@H]1O ZINC000585291232 359263458 /nfs/dbraw/zinc/26/34/58/359263458.db2.gz NOTZRUAEXCOXNI-NFAWXSAZSA-N 0 1 277.320 0.985 40 0 CCABMN CNC(=O)[C@H]1CN(CCc2ccccc2)CCN1C(C)=O ZINC000257326469 190034626 /nfs/dbraw/zinc/03/46/26/190034626.db2.gz WXIOWPLPDGOONX-OAHLLOKOSA-N 0 1 289.379 0.508 40 0 CCABMN Cc1cc(F)ccc1S(=O)(=O)NCCN(C)C ZINC000012141286 388778296 /nfs/dbraw/zinc/77/82/96/388778296.db2.gz DEHXUEOMGGGNIQ-UHFFFAOYSA-N 0 1 260.334 0.974 40 0 CCABMN CC(C)[C@@H](N)c1nocc1C(=O)N1CCOCC1 ZINC000072208415 388959602 /nfs/dbraw/zinc/95/96/02/388959602.db2.gz JGXVKHCKAXQSBZ-SNVBAGLBSA-N 0 1 253.302 0.803 40 0 CCABMN CC(=O)N(C[C@H]1CCC[N@@H+](CC(=O)[O-])C1)C1CC1 ZINC000079418404 388996829 /nfs/dbraw/zinc/99/68/29/388996829.db2.gz JMWMRETXJCCKGI-NSHDSACASA-N 0 1 254.330 0.794 40 0 CCABMN C[C@@H]1NC(=O)COC12CCN(Cc1ccccn1)CC2 ZINC000096201479 389051977 /nfs/dbraw/zinc/05/19/77/389051977.db2.gz VKWSRTMYGNEZFM-LBPRGKRZSA-N 0 1 275.352 0.951 40 0 CCABMN CC(C)C(=O)N1CCNC[C@@]2(CCCC(=O)N2)C1 ZINC000096238350 389055565 /nfs/dbraw/zinc/05/55/65/389055565.db2.gz WPZKSGHGAGINQR-ZDUSSCGKSA-N 0 1 253.346 0.113 40 0 CCABMN CNC(=O)CN1CC[C@H]2CN(C(=O)c3ccoc3)C[C@H]2C1 ZINC000096246116 389056484 /nfs/dbraw/zinc/05/64/84/389056484.db2.gz PVHKAZCWGXJXTH-WCQYABFASA-N 0 1 291.351 0.420 40 0 CCABMN CS(=O)(=O)N1C[C@@H]2CN(Cc3cccnc3)C[C@H]2C1 ZINC000096111200 389045338 /nfs/dbraw/zinc/04/53/38/389045338.db2.gz ZTEOWBOJKYRZGH-STQMWFEESA-N 0 1 281.381 0.405 40 0 CCABMN O=C(NCCC1=CNC(=O)N[C@@H]1O)NC1CCCCC1 ZINC000225222713 389145260 /nfs/dbraw/zinc/14/52/60/389145260.db2.gz YUMIXUCBLUGPOR-LLVKDONJSA-N 0 1 282.344 0.728 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(N)CO ZINC000242728100 389202687 /nfs/dbraw/zinc/20/26/87/389202687.db2.gz YSYPYTMKEPOEGV-JHJVBQTASA-N 0 1 269.366 0.585 40 0 CCABMN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)CO)cc1 ZINC000242701531 389202817 /nfs/dbraw/zinc/20/28/17/389202817.db2.gz WGRIMUKRCFFNPB-UPJWGTAASA-N 0 1 269.366 0.449 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(N)CO ZINC000252514973 389264483 /nfs/dbraw/zinc/26/44/83/389264483.db2.gz FOMFHAUXNVGRLJ-YNEHKIRRSA-N 0 1 285.365 0.286 40 0 CCABMN Cc1cn[nH]c1[C@H]1CCN(C(=O)c2ccc(=O)[nH]n2)C1 ZINC000072385612 176390432 /nfs/dbraw/zinc/39/04/32/176390432.db2.gz ULHHMWSCJZCNER-VIFPVBQESA-N 0 1 273.296 0.431 40 0 CCABMN Cc1cn[nH]c1[C@@H]1CCCN(C(=O)c2ccc(=O)[nH]n2)C1 ZINC000072385607 176390457 /nfs/dbraw/zinc/39/04/57/176390457.db2.gz JISNMMUHAUVBMI-SNVBAGLBSA-N 0 1 287.323 0.821 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(N)CO ZINC000218027364 276392493 /nfs/dbraw/zinc/39/24/93/276392493.db2.gz ZDPQEINZCNRYAS-TUAOUCFPSA-N 0 1 255.339 0.277 40 0 CCABMN CC1(C)CC(=O)CC(=C2C(=O)NC(=O)NC2=O)C1 ZINC000001705133 278184575 /nfs/dbraw/zinc/18/45/75/278184575.db2.gz HRULIURBMFGNSK-UHFFFAOYSA-N 0 1 250.254 0.428 40 0 CCABMN Cc1cnn(CC(=O)N2CCOC[C@H]2c2[nH]ncc2C)c1 ZINC000257308565 302399531 /nfs/dbraw/zinc/39/95/31/302399531.db2.gz TXEYRYISXWQXQZ-LBPRGKRZSA-N 0 1 289.339 0.823 40 0 CCABMN NC(=O)C1CC[NH+](c2ccc(N)cc2C(=O)[O-])CC1 ZINC000058013980 303239864 /nfs/dbraw/zinc/23/98/64/303239864.db2.gz BUMXQWHTIQKILS-UHFFFAOYSA-N 0 1 263.297 0.669 40 0 CCABMN CC[N@H+]1CCC[C@@H](n2nccc(C(=O)[O-])c2=O)C1 ZINC000095097644 349590149 /nfs/dbraw/zinc/59/01/49/349590149.db2.gz CBNAJVYYOVTXBB-SECBINFHSA-N 0 1 251.286 0.598 40 0 CCABMN c1ncc(CN2C[C@@H]3[C@H](C2)OCCN3c2cccnc2)[nH]1 ZINC000096081756 349617523 /nfs/dbraw/zinc/61/75/23/349617523.db2.gz UGZMEALEQQERQH-CABCVRRESA-N 0 1 285.351 0.894 40 0 CCABMN COc1nn(C)c2c1CCCN(C(=O)CN(C)C)C2 ZINC000096083740 349617926 /nfs/dbraw/zinc/61/79/26/349617926.db2.gz QCYULDHNBDOOOK-UHFFFAOYSA-N 0 1 266.345 0.265 40 0 CCABMN C[N@@H+]1[C@@H]2CC[C@H]1CC(C)(n1cc(C(=O)[O-])nn1)C2 ZINC000096510194 349620054 /nfs/dbraw/zinc/62/00/54/349620054.db2.gz MHOYCGGMQXGTBP-USUYBEQLSA-N 0 1 250.302 0.948 40 0 CCABMN O=c1ccc2c(Cl)cc(CN(CCO)CCO)cc2[nH]1 ZINC000001717582 347961661 /nfs/dbraw/zinc/96/16/61/347961661.db2.gz ZBBYVTFASNCKBF-UHFFFAOYSA-N 0 1 296.754 0.968 40 0 CCABMN CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@H](O)[C@@H](C)O1 ZINC000005431208 348001761 /nfs/dbraw/zinc/00/17/61/348001761.db2.gz QRZHBFJQGCCEPR-DBRKOABJSA-N 0 1 257.208 0.176 40 0 CCABMN CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@H](C)O1 ZINC000005722918 348002552 /nfs/dbraw/zinc/00/25/52/348002552.db2.gz XMAFQPWDTCGCJH-HKVUECMASA-N 0 1 299.245 0.747 40 0 CCABMN CNC(=O)[C@@]1(C)CCCN(CC(=O)Nc2ccccn2)C1 ZINC000019746688 348068840 /nfs/dbraw/zinc/06/88/40/348068840.db2.gz GAVHOCVMMQUVOV-HNNXBMFYSA-N 0 1 290.367 0.868 40 0 CCABMN Cc1cccc(OC[C@@H](O)CN2CCN(C)CC2)c1 ZINC000022030821 348081303 /nfs/dbraw/zinc/08/13/03/348081303.db2.gz GVOMHSSSQVZTOK-AWEZNQCLSA-N 0 1 264.369 0.982 40 0 CCABMN CC(C)N1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1nccn1C ZINC000067897345 348789533 /nfs/dbraw/zinc/78/95/33/348789533.db2.gz ZUIQGGVATHWCMN-NEPJUHHUSA-N 0 1 278.356 0.240 40 0 biogenic,in-vitro CCABMN [NH3+]CC(=O)NCC(=O)[N-]C(=O)c1ccc2ccccc2c1 ZINC000079670273 349186728 /nfs/dbraw/zinc/18/67/28/349186728.db2.gz MCDKRUJTZIZMGV-UHFFFAOYSA-N 0 1 285.303 0.171 40 0 CCABMN CS(=O)(=O)NC1CC2(C1)CCN(Cc1ccncc1)C2 ZINC000108525455 186220755 /nfs/dbraw/zinc/22/07/55/186220755.db2.gz SEEPXEBGRHZQOQ-UHFFFAOYSA-N 0 1 295.408 0.985 40 0 CCABMN CN(C)C(=O)CN1CCC2(CN(C(=O)C3(F)CCC3)C2)C1 ZINC000585098992 359247473 /nfs/dbraw/zinc/24/74/73/359247473.db2.gz QLDAOIXJNIVJFC-UHFFFAOYSA-N 0 1 297.374 0.501 40 0 CCABMN CNC(=O)CC[C@H]1[C@@H](OC)CCCN1C(=O)c1cnc[nH]1 ZINC000585275226 359256726 /nfs/dbraw/zinc/25/67/26/359256726.db2.gz ATRTZUUHSMUTME-RYUDHWBXSA-N 0 1 294.355 0.556 40 0 CCABMN O=C(c1ccn[nH]1)N1CCO[C@H](C(=O)N2CCCCC2)C1 ZINC000019747286 296200615 /nfs/dbraw/zinc/20/06/15/296200615.db2.gz DKCLOPWDURNNKE-LBPRGKRZSA-N 0 1 292.339 0.263 40 0 CCABMN COCC(=O)N[C@@H]1CN(CCc2ccccc2)C[C@H]1O ZINC000257208136 190012178 /nfs/dbraw/zinc/01/21/78/190012178.db2.gz BKWZZCYJCDJVSR-ZIAGYGMSSA-N 0 1 278.352 0.037 40 0 CCABMN CC(=O)N1CCN(CCC(N)=O)[C@H](c2ccccc2)C1 ZINC000257219003 190013824 /nfs/dbraw/zinc/01/38/24/190013824.db2.gz DFFRIMHRZVUTFF-AWEZNQCLSA-N 0 1 275.352 0.767 40 0 CCABMN CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccc(C)cc2)C1 ZINC000257234494 190017361 /nfs/dbraw/zinc/01/73/61/190017361.db2.gz GTUCFQHLBDQING-AWEZNQCLSA-N 0 1 289.379 0.745 40 0 CCABMN CN1CCN(c2nc3[nH]cnc(=O)c3s2)CC1 ZINC000021949488 388797438 /nfs/dbraw/zinc/79/74/38/388797438.db2.gz JJBNSXMBVQKTIS-UHFFFAOYSA-N 0 1 251.315 0.131 40 0 CCABMN CC(=O)N1CCC(C[N@@H+](CC(=O)[O-])C2CC2)CC1 ZINC000079405157 388995929 /nfs/dbraw/zinc/99/59/29/388995929.db2.gz YCHATKYXYDQSDC-UHFFFAOYSA-N 0 1 254.330 0.794 40 0 CCABMN CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1 ZINC000096187230 389048303 /nfs/dbraw/zinc/04/83/03/389048303.db2.gz OPVSSURGUFJXCH-MGPQQGTHSA-N 0 1 292.383 0.630 40 0 CCABMN COCCN1CC[C@]2(C1)COCc1cnc(N(C)C)nc12 ZINC000096244023 389055008 /nfs/dbraw/zinc/05/50/08/389055008.db2.gz UORJYLSEZWVNBG-HNNXBMFYSA-N 0 1 292.383 0.663 40 0 CCABMN CCOC[C@@]12CCCO[C@H]1CCN(C(=O)CN(C)C)C2 ZINC000096039436 389043800 /nfs/dbraw/zinc/04/38/00/389043800.db2.gz HSAVIPQNBWKMQR-ZFWWWQNUSA-N 0 1 284.400 0.982 40 0 CCABMN Cn1ccc(C(=O)N2CCC[C@@H]2c2[nH]ncc2C(N)=O)n1 ZINC000072388635 176393279 /nfs/dbraw/zinc/39/32/79/176393279.db2.gz VAGAVPHYKDMLAR-SNVBAGLBSA-N 0 1 288.311 0.219 40 0 CCABMN Cc1nc(CN2CCC[C@H]2c2[nH]ncc2C(N)=O)no1 ZINC000072388594 176393601 /nfs/dbraw/zinc/39/36/01/176393601.db2.gz SZFSAQOYIYRVAD-VIFPVBQESA-N 0 1 276.300 0.537 40 0 CCABMN c1cc(CNCc2cnc(N3CCOCC3)nc2)ccn1 ZINC000062717769 262303155 /nfs/dbraw/zinc/30/31/55/262303155.db2.gz BRUBFKVVSIQUKZ-UHFFFAOYSA-N 0 1 285.351 0.998 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@H](N)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218137927 278117291 /nfs/dbraw/zinc/11/72/91/278117291.db2.gz WUYKPGAIHJVSNS-AXFHLTTASA-N 0 1 255.295 0.253 40 0 CCABMN CNC(=O)[C@@]12CCO[C@@H]1CCN(Cc1cnn(C)c1)C2 ZINC000096038758 185069549 /nfs/dbraw/zinc/06/95/49/185069549.db2.gz XSPUACQPKRVZPK-TZMCWYRMSA-N 0 1 278.356 0.147 40 0 CCABMN COCCN1CC[C@@]12CCN(C(=O)c1nccn1C)C2 ZINC000096075968 185090182 /nfs/dbraw/zinc/09/01/82/185090182.db2.gz VEOYDHOTZJJSCP-CQSZACIVSA-N 0 1 278.356 0.357 40 0 CCABMN CC(=O)N1C[C@@H]2CN(Cc3cccnc3)CCO[C@@H]2C1 ZINC000096108134 185099586 /nfs/dbraw/zinc/09/95/86/185099586.db2.gz ZMUPFBFOPBCWOE-LSDHHAIUSA-N 0 1 275.352 0.761 40 0 CCABMN c1ncc(CN2C[C@@H]3[C@H](C2)OCCN3c2cnccn2)[nH]1 ZINC000096246535 349617459 /nfs/dbraw/zinc/61/74/59/349617459.db2.gz UGKAAMQFHSPPGF-OLZOCXBDSA-N 0 1 286.339 0.289 40 0 CCABMN CS(=O)(=O)N1CCN(C[C@H]2C[C@@H]3C=C[C@H]2C3)CC1 ZINC000019572533 348066086 /nfs/dbraw/zinc/06/60/86/348066086.db2.gz SQEPXEYASAOAHF-FRRDWIJNSA-N 0 1 270.398 0.776 40 0 CCABMN Nc1ccc(NCC[NH+]2CCOCC2)c(C(=O)[O-])c1 ZINC000037930575 348219951 /nfs/dbraw/zinc/21/99/51/348219951.db2.gz NIYIKCBEFUDLEU-UHFFFAOYSA-N 0 1 265.313 0.711 40 0 CCABMN NCC[NH2+][C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)[O-] ZINC000065090320 348706758 /nfs/dbraw/zinc/70/67/58/348706758.db2.gz DWCXRLZSIZUCBC-JTQLQIEISA-N 0 1 285.731 0.670 40 0 CCABMN CC1(C)[C@@H]2CC[C@@]1(C(=O)N1CCNCC1)[C@@H](O)C2 ZINC000216518361 351942961 /nfs/dbraw/zinc/94/29/61/351942961.db2.gz UHJMLYDSMGHPOM-SUNKGSAMSA-N 0 1 252.358 0.605 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](N)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218149978 351955286 /nfs/dbraw/zinc/95/52/86/351955286.db2.gz BWXFFAYEROOJEF-TUAOUCFPSA-N 0 1 269.322 0.643 40 0 CCABMN CC(C)NS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 ZINC000224434659 351997528 /nfs/dbraw/zinc/99/75/28/351997528.db2.gz OINZQBDGHVOETI-UHFFFAOYSA-N 0 1 292.386 0.819 40 0 CCABMN CCc1nc(SCC(=O)N2CCN(C)CC2)n[nH]1 ZINC000301818001 201214598 /nfs/dbraw/zinc/21/45/98/201214598.db2.gz AYFMNESHDWFXMO-UHFFFAOYSA-N 0 1 269.374 0.233 40 0 CCABMN CCc1n[nH]c(SCC(=O)N2CCN(C)CC2)n1 ZINC000301818001 201214601 /nfs/dbraw/zinc/21/46/01/201214601.db2.gz AYFMNESHDWFXMO-UHFFFAOYSA-N 0 1 269.374 0.233 40 0 CCABMN NC(=O)CN1CCC[C@@](O)(COc2ccc(F)cc2)CC1 ZINC000257246881 190019065 /nfs/dbraw/zinc/01/90/65/190019065.db2.gz IWGPYBIQORXFCJ-HNNXBMFYSA-N 0 1 296.342 0.907 40 0 CCABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1cccnn1 ZINC000257311855 190031705 /nfs/dbraw/zinc/03/17/05/190031705.db2.gz ULHLQOMSOFTLAM-LLVKDONJSA-N 0 1 273.296 0.722 40 0 CCABMN CCOC(=O)C1=C(O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1C ZINC000002297645 388756557 /nfs/dbraw/zinc/75/65/57/388756557.db2.gz OCWRIZLQAKGMPN-RTOGKPCTSA-N 0 1 286.324 0.705 40 0 CCABMN C[NH2+]CCCNCc1ccc(OCC(=O)[O-])cc1 ZINC000062716808 388938627 /nfs/dbraw/zinc/93/86/27/388938627.db2.gz AJARCCXMOMNSFX-UHFFFAOYSA-N 0 1 252.314 0.849 40 0 CCABMN CC(=O)N1CCC[C@H](C[N@@H+](CC(=O)[O-])C2CC2)C1 ZINC000079405148 388996080 /nfs/dbraw/zinc/99/60/80/388996080.db2.gz APXOEICEGLCIFF-NSHDSACASA-N 0 1 254.330 0.794 40 0 CCABMN CCN1CCNC(=O)C12CCN(Cc1cccnc1)CC2 ZINC000096230417 389055291 /nfs/dbraw/zinc/05/52/91/389055291.db2.gz RTMCSEDVPYEIFJ-UHFFFAOYSA-N 0 1 288.395 0.868 40 0 CCABMN CCS(=O)(=O)[C@@H](CO)[C@@H](N)c1ccc(C)cc1 ZINC000096525224 389064795 /nfs/dbraw/zinc/06/47/95/389064795.db2.gz GGSPFSFJGRUMBT-RYUDHWBXSA-N 0 1 257.355 0.790 40 0 CCABMN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(N)CO)cc1 ZINC000242688399 389202793 /nfs/dbraw/zinc/20/27/93/389202793.db2.gz VPGRLJSUJARDSN-UTUOFQBUSA-N 0 1 255.339 0.195 40 0 CCABMN C[N@H+]1C[C@@H]2CN(C3CCOCC3)CCN2C(C)(C)C1 ZINC000253407142 389268009 /nfs/dbraw/zinc/26/80/09/389268009.db2.gz VPYQZLCWOYLFMC-CQSZACIVSA-N 0 1 267.417 0.876 40 0 biogenic,in-vitro CCABMN COc1ccccc1C(=O)NCCN1CCN(C)CC1 ZINC000022830029 171399769 /nfs/dbraw/zinc/39/97/69/171399769.db2.gz GIGSTVUZJMWKOX-UHFFFAOYSA-N 0 1 277.368 0.672 40 0 CCABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)c1ccnn1C ZINC000257217288 302330109 /nfs/dbraw/zinc/33/01/09/302330109.db2.gz CYJHJYXOULZTEB-LLVKDONJSA-N 0 1 275.312 0.665 40 0 CCABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccccn2)O1 ZINC000096057368 185077794 /nfs/dbraw/zinc/07/77/94/185077794.db2.gz MTRCDZFYURJQBJ-MCIONIFRSA-N 0 1 275.352 0.950 40 0 CCABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccccn2)O1 ZINC000096057368 185077796 /nfs/dbraw/zinc/07/77/96/185077796.db2.gz MTRCDZFYURJQBJ-MCIONIFRSA-N 0 1 275.352 0.950 40 0 CCABMN CC1(C)C(=O)[C@@]2(C(=O)N3CCNCC3)CC[C@@H]1C2 ZINC000085385538 179046297 /nfs/dbraw/zinc/04/62/97/179046297.db2.gz SOOJMVUQHXUCBV-QMTHXVAHSA-N 0 1 250.342 0.814 40 0 CCABMN CN1C(=O)C[C@@H]2C(=O)N(Cc3ccccc3)C(=O)C2C1=O ZINC000001576461 347957235 /nfs/dbraw/zinc/95/72/35/347957235.db2.gz ZECOXEFEVWPVJI-JQWIXIFHSA-N 0 1 286.287 0.177 40 0 CCABMN CCS(=O)(=O)N1CCN2C[C@@H](OCC3CC3)C[C@H]2C1 ZINC000253490146 352536597 /nfs/dbraw/zinc/53/65/97/352536597.db2.gz HPVBSMKDWJQRSM-STQMWFEESA-N 0 1 288.413 0.521 40 0 CCABMN CN1CCN(c2nc(-c3ccco3)cc(=O)[nH]2)CC1 ZINC000009225282 348013735 /nfs/dbraw/zinc/01/37/35/348013735.db2.gz VFZGPNVYQJZHSD-UHFFFAOYSA-N 0 1 260.297 0.782 40 0 CCABMN CC(C)[C@@H](NC(=O)[C@@H]1CCC[NH2+]1)[P@](=O)([O-])O ZINC000031961037 348129746 /nfs/dbraw/zinc/12/97/46/348129746.db2.gz HUHDULZLKAWOOG-CBAPKCEASA-N 0 1 250.235 0.014 40 0 CCABMN COCCNC(=O)[C@H](N)Cc1c[nH]c2ccccc12 ZINC000064875595 348705420 /nfs/dbraw/zinc/70/54/20/348705420.db2.gz PACUYQRXVZHEIY-GFCCVEGCSA-N 0 1 261.325 0.800 40 0 CCABMN OCCc1cc(CC2(NC3CCC3)COC2)no1 ZINC000067897743 348789819 /nfs/dbraw/zinc/78/98/19/348789819.db2.gz PDCHHPWAZDGRNV-UHFFFAOYSA-N 0 1 252.314 0.663 40 0 biogenic,in-vitro CCABMN CCCNC1(Cc2cc(CN3CCOCC3)on2)COC1 ZINC000067898408 348789933 /nfs/dbraw/zinc/78/99/33/348789933.db2.gz QIIDWBSIVRKVDH-UHFFFAOYSA-N 0 1 295.383 0.818 40 0 biogenic,in-vitro CCABMN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)CO ZINC000218420237 351958201 /nfs/dbraw/zinc/95/82/01/351958201.db2.gz RMAFVSWNPSFVRM-MXWKQRLJSA-N 0 1 275.757 0.540 40 0 CCABMN CNC(=O)[C@@H](C1CC1)N1CCC[C@H]1C(=O)N1CCCCC1 ZINC000225404750 352003170 /nfs/dbraw/zinc/00/31/70/352003170.db2.gz LIIKIQRVDHPJGF-UONOGXRCSA-N 0 1 293.411 0.988 40 0 biogenic,in-vitro CCABMN Cc1cn[nH]c1C[C@@H]1CCCN(S(C)(=O)=O)C1 ZINC000257248429 352552000 /nfs/dbraw/zinc/55/20/00/352552000.db2.gz JDRLZJMAOFYMES-JTQLQIEISA-N 0 1 257.359 0.932 40 0 CCABMN OCCNc1nc(NCCc2ccncc2)cc(C2CC2)n1 ZINC000328957133 202129577 /nfs/dbraw/zinc/12/95/77/202129577.db2.gz AJGKWXMESDHSBB-UHFFFAOYSA-N 0 1 299.378 0.652 40 0 CCABMN CNC(=O)C[C@]1(COC)CCCN1Cc1cn(C)cn1 ZINC000585277728 359259280 /nfs/dbraw/zinc/25/92/80/359259280.db2.gz XHVUGMUZFXJIIY-AWEZNQCLSA-N 0 1 280.372 0.537 40 0 CCABMN Cc1cccc(C[C@]2(CO)CN(CCC(N)=O)CCO2)c1 ZINC000585275470 359256794 /nfs/dbraw/zinc/25/67/94/359256794.db2.gz FCAKSJCUXVRFNK-MRXNPFEDSA-N 0 1 292.379 0.476 40 0 CCABMN Cc1cn[nH]c1[C@H]1COCCN1C(=O)Cn1cccn1 ZINC000257250322 190019938 /nfs/dbraw/zinc/01/99/38/190019938.db2.gz JMBAWYQDBJWXLT-LLVKDONJSA-N 0 1 275.312 0.515 40 0 CCABMN Nc1cccc([C@H]2CN(C(=O)c3ccn[nH]3)CCO2)n1 ZINC000257278593 190025204 /nfs/dbraw/zinc/02/52/04/190025204.db2.gz OCWBIFOKLRXYAV-LLVKDONJSA-N 0 1 273.296 0.601 40 0 CCABMN COC[C@H]1CN(C(=O)CN(C)C)Cc2cnn(C)c21 ZINC000096198223 256820003 /nfs/dbraw/zinc/82/00/03/256820003.db2.gz HGRXOKNCWQDGJW-LLVKDONJSA-N 0 1 266.345 0.054 40 0 CCABMN O=C(c1cccnc1)N1Cc2n[nH]c(COCCO)c2C1 ZINC000096260214 256837039 /nfs/dbraw/zinc/83/70/39/256837039.db2.gz CCOHHKCYROXZHS-UHFFFAOYSA-N 0 1 288.307 0.470 40 0 CCABMN COc1ccc2c(c1OC)C(=O)N(c1nn[nH]n1)C2=O ZINC000071784881 388958793 /nfs/dbraw/zinc/95/87/93/388958793.db2.gz OHULBXFJVDLLIP-UHFFFAOYSA-N 0 1 275.224 0.018 40 0 CCABMN CC(C)NCc1nn(C)c2c1CS(=O)(=O)CC2 ZINC000072209753 388959856 /nfs/dbraw/zinc/95/98/56/388959856.db2.gz KPNMVDPHLZGAKI-UHFFFAOYSA-N 0 1 257.359 0.389 40 0 CCABMN Cc1cc(N2CCO[C@H](c3cc(CO)n[nH]3)C2)ncn1 ZINC000072385514 388961252 /nfs/dbraw/zinc/96/12/52/388961252.db2.gz BVHKFJLTOACWMX-LBPRGKRZSA-N 0 1 275.312 0.578 40 0 CCABMN C[C@H]1CN(C(=O)c2cccc3c2OCCO3)CCN1 ZINC000079440488 388997226 /nfs/dbraw/zinc/99/72/26/388997226.db2.gz KIGGVGXYKILLBM-JTQLQIEISA-N 0 1 262.309 0.892 40 0 CCABMN Cc1nnn2c1CO[C@@H](CNCc1nccs1)C2 ZINC000096199145 389050391 /nfs/dbraw/zinc/05/03/91/389050391.db2.gz PFKAKLILTOIEJG-VIFPVBQESA-N 0 1 265.342 0.732 40 0 CCABMN O=C(c1cccnc1)N1CCC2(CN(CCO)C2)C1 ZINC000096202790 389051475 /nfs/dbraw/zinc/05/14/75/389051475.db2.gz YSVYPLJDUIWRTL-UHFFFAOYSA-N 0 1 261.325 0.222 40 0 CCABMN OCCN1CCO[C@]2(CCCN(Cc3ccccn3)C2)C1 ZINC000096226821 389053745 /nfs/dbraw/zinc/05/37/45/389053745.db2.gz DVKKXZXGOYQXEV-MRXNPFEDSA-N 0 1 291.395 0.741 40 0 CCABMN COCCN1CC[C@@]12CCN(C(=O)[C@@H]1CCCO1)C2 ZINC000096228658 389054444 /nfs/dbraw/zinc/05/44/44/389054444.db2.gz NSJDGIAJYYFJSQ-GXTWGEPZSA-N 0 1 268.357 0.489 40 0 CCABMN Cc1cccc(CN2CC[C@@H]3[C@@H]2CC(=O)N3CCO)n1 ZINC000096245870 389056475 /nfs/dbraw/zinc/05/64/75/389056475.db2.gz PYHBVQSPSSSTPT-KGLIPLIRSA-N 0 1 275.352 0.558 40 0 CCABMN CN1CC[N@H+](C)C[C@@H]1c1nnc2ccc(C(=O)[O-])cn21 ZINC000306128066 389090254 /nfs/dbraw/zinc/09/02/54/389090254.db2.gz GPFLWCSBOMWMNR-SNVBAGLBSA-N 0 1 275.312 0.346 40 0 CCABMN CN1CC[N@@H+](C)C[C@@H]1c1nnc2ccc(C(=O)[O-])cn21 ZINC000306128066 389090256 /nfs/dbraw/zinc/09/02/56/389090256.db2.gz GPFLWCSBOMWMNR-SNVBAGLBSA-N 0 1 275.312 0.346 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)CO ZINC000242548888 389202220 /nfs/dbraw/zinc/20/22/20/389202220.db2.gz LZNHYMKJECPUMQ-IJLUTSLNSA-N 0 1 289.784 0.930 40 0 CCABMN O=S(=O)(NCc1ccccn1)c1ncnc2[nH]cnc21 ZINC000008616066 170342894 /nfs/dbraw/zinc/34/28/94/170342894.db2.gz YUURXCUDXYJZDE-UHFFFAOYSA-N 0 1 290.308 0.226 40 0 CCABMN CS(=O)(=O)c1n[nH]c(NCc2ccccc2)n1 ZINC000022116053 171353533 /nfs/dbraw/zinc/35/35/33/171353533.db2.gz WFQFBJXPKGBRRO-UHFFFAOYSA-N 0 1 252.299 0.820 40 0 CCABMN Cc1cn[nH]c1C1CCN(S(=O)(=O)N(C)C)CC1 ZINC000072357175 176375959 /nfs/dbraw/zinc/37/59/59/176375959.db2.gz UXGBGTPIUWGHPU-UHFFFAOYSA-N 0 1 272.374 0.704 40 0 CCABMN CNC(=O)[C@H]1CN(C)CCN1CCc1ccccc1 ZINC000072368695 176383687 /nfs/dbraw/zinc/38/36/87/176383687.db2.gz OJLFFTOOJZFQCL-CQSZACIVSA-N 0 1 261.369 0.591 40 0 CCABMN CNc1nc(C2CCN(C(C)=O)CC2)nc2c1CNCC2 ZINC000257206407 277045860 /nfs/dbraw/zinc/04/58/60/277045860.db2.gz BDGNEVWLHAGIHZ-UHFFFAOYSA-N 0 1 289.383 0.890 40 0 CCABMN CC(=O)N1CCC[C@@H](C[N@@H+](CC(=O)[O-])C2CC2)C1 ZINC000079405150 278005225 /nfs/dbraw/zinc/00/52/25/278005225.db2.gz APXOEICEGLCIFF-LLVKDONJSA-N 0 1 254.330 0.794 40 0 CCABMN N[C@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218002860 295343895 /nfs/dbraw/zinc/34/38/95/295343895.db2.gz HGEDWJUOQXQQMS-UWVGGRQHSA-N 0 1 261.730 0.576 40 0 CCABMN CC(=O)N1CCO[C@H]2CCN(Cc3cncn3C)CC[C@H]21 ZINC000096082300 185092046 /nfs/dbraw/zinc/09/20/46/185092046.db2.gz ZBRCCLLBAJNSRH-CABCVRRESA-N 0 1 292.383 0.632 40 0 CCABMN N[C@]12CCN(C(=O)OCc3ccccc3)[C@@H]1CC(=O)N2 ZINC000097758884 349648225 /nfs/dbraw/zinc/64/82/25/349648225.db2.gz FAPDWHJYURETBM-RISCZKNCSA-N 0 1 275.308 0.572 40 0 CCABMN CN(C)c1ncc(C2=[NH+]O[C@](C)(C(=O)[O-])C2)cn1 ZINC000226083693 282317934 /nfs/dbraw/zinc/31/79/34/282317934.db2.gz QNFPABVDPQNCQD-NSHDSACASA-N 0 1 250.258 0.510 40 0 CCABMN CC[C@@H]1CN(C(=O)C(C)(C)COC)CCN1C[C@@H](C)O ZINC000153909495 350567684 /nfs/dbraw/zinc/56/76/84/350567684.db2.gz OFBXYFYDHXENDW-CHWSQXEVSA-N 0 1 286.416 0.963 40 0 CCABMN CC1(C)[C@H]2CC[C@]1(C(=O)N1CCNCC1)[C@@H](O)C2 ZINC000108625011 186223975 /nfs/dbraw/zinc/22/39/75/186223975.db2.gz UHJMLYDSMGHPOM-COPLHBTASA-N 0 1 252.358 0.605 40 0 CCABMN CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(N)CO)cc1 ZINC000218452318 351959114 /nfs/dbraw/zinc/95/91/14/351959114.db2.gz WGRIMUKRCFFNPB-YNEHKIRRSA-N 0 1 269.366 0.449 40 0 CCABMN Cc1cc(CN2CC3(C2)C[C@H](CO)CN3C)no1 ZINC000585093807 359246442 /nfs/dbraw/zinc/24/64/42/359246442.db2.gz GWLYICHMCIFLNJ-NSHDSACASA-N 0 1 251.330 0.481 40 0 CCABMN Cc1cccc(OC[C@@]2(O)CC[N@@H+](CC(=O)[O-])C2)c1 ZINC000585268873 359255142 /nfs/dbraw/zinc/25/51/42/359255142.db2.gz BYKOXFVITVRQSP-CQSZACIVSA-N 0 1 265.309 0.895 40 0 CCABMN COC[C@]1(CC(N)=O)CCCN1Cc1cc[nH]n1 ZINC000585275536 359256596 /nfs/dbraw/zinc/25/65/96/359256596.db2.gz GBZSFBDWBXVOEZ-GFCCVEGCSA-N 0 1 252.318 0.266 40 0 CCABMN CCn1cncc1CN1C[C@@H](CC(=O)NC)[C@@H](OC)C1 ZINC000585276089 359258069 /nfs/dbraw/zinc/25/80/69/359258069.db2.gz LTHKEFLZVKYBNX-YPMHNXCESA-N 0 1 280.372 0.486 40 0 CCABMN CO[C@@H]1COC[C@@H](N(C)Cc2ccncc2C)[C@@H]1O ZINC000585290966 359261976 /nfs/dbraw/zinc/26/19/76/359261976.db2.gz JMKHATNIIJWWEU-MCIONIFRSA-N 0 1 266.341 0.597 40 0 CCABMN CNC(=O)[C@@H]1CN(C)C[C@@H]1NC(=O)c1cc(F)ccc1F ZINC000257302632 190030523 /nfs/dbraw/zinc/03/05/23/190030523.db2.gz SDQKNNURNPQRNJ-PWSUYJOCSA-N 0 1 297.305 0.371 40 0 CCABMN Cc1ccccc1S(=O)(=O)N1C[C@@H](O)[C@H](N(C)C)C1 ZINC000257310827 190032099 /nfs/dbraw/zinc/03/20/99/190032099.db2.gz UGUJOEQKINJKLM-VXGBXAGGSA-N 0 1 284.381 0.290 40 0 CCABMN CN1Cc2[nH]cnc2C[C@H]1C(=O)NCc1ccco1 ZINC000012530212 388786317 /nfs/dbraw/zinc/78/63/17/388786317.db2.gz HGAKARXRJORLBF-LBPRGKRZSA-N 0 1 260.297 0.676 40 0 biogenic,in-vitro CCABMN CCS(=O)(=O)[C@@H](CO)[C@H](N)c1ccc(N)cc1 ZINC000096525192 389064416 /nfs/dbraw/zinc/06/44/16/389064416.db2.gz UXLMRMIQXRVDMT-WDEREUQCSA-N 0 1 258.343 0.064 40 0 CCABMN CCN1CCN(c2ccc(NC)cc2C(N)=O)CC1 ZINC000226279506 389147425 /nfs/dbraw/zinc/14/74/25/389147425.db2.gz ZKMNRYJRNSOGMA-UHFFFAOYSA-N 0 1 262.357 0.969 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1N ZINC000242437294 389202167 /nfs/dbraw/zinc/20/21/67/389202167.db2.gz BWXFFAYEROOJEF-WOPDTQHZSA-N 0 1 269.322 0.643 40 0 CCABMN CS(=O)(=O)[C@H]1[C@H](c2ccc3c(c2)OCO3)[C@@H]1N ZINC000242701956 389203048 /nfs/dbraw/zinc/20/30/48/389203048.db2.gz WUYKPGAIHJVSNS-VWYCJHECSA-N 0 1 255.295 0.253 40 0 CCABMN CCN1CCOC[C@@]2(CCCN(S(=O)(=O)CC)C2)C1 ZINC000096049616 285349640 /nfs/dbraw/zinc/34/96/40/285349640.db2.gz MPGSEDVDAVCFQP-ZDUSSCGKSA-N 0 1 290.429 0.770 40 0 CCABMN CCc1ccc2[nH]cc(C(=O)NCCO)c(=O)c2c1 ZINC000035289331 172105672 /nfs/dbraw/zinc/10/56/72/172105672.db2.gz UMRZVWVUQWXVRD-UHFFFAOYSA-N 0 1 260.293 0.813 40 0 CCABMN COc1ccc(NC(=O)CNCCO)c(OC)c1 ZINC000035311267 172122023 /nfs/dbraw/zinc/12/20/23/172122023.db2.gz GCAHNSWGTLIJKO-UHFFFAOYSA-N 0 1 254.286 0.224 40 0 CCABMN COc1cccc2c(=O)cc(C)n(Cc3nn[nH]n3)c12 ZINC000040175748 174201902 /nfs/dbraw/zinc/20/19/02/174201902.db2.gz ZBSXBIVYOHOIMO-UHFFFAOYSA-N 0 1 271.280 0.880 40 0 CCABMN CNC(=O)[C@@]1(C)CCCN(Cc2nccn2C)C1 ZINC000072368042 176382085 /nfs/dbraw/zinc/38/20/85/176382085.db2.gz PZRTXAPCVQXNOG-ZDUSSCGKSA-N 0 1 250.346 0.768 40 0 CCABMN OCCc1cc([C@@H]2CN(CC3CC3)CCO2)n[nH]1 ZINC000072383321 176388585 /nfs/dbraw/zinc/38/85/85/176388585.db2.gz LOGYWGSLTMTVHQ-ZDUSSCGKSA-N 0 1 251.330 0.728 40 0 CCABMN C[N@@H+]1CCc2nc(NCc3ccco3)[n-]c(=O)c2C1 ZINC000072415035 176399747 /nfs/dbraw/zinc/39/97/47/176399747.db2.gz RBOCWJZAQIBOEF-UHFFFAOYSA-N 0 1 260.297 0.963 40 0 CCABMN C[N@H+]1CCc2nc(NCc3ccco3)[n-]c(=O)c2C1 ZINC000072415035 176399748 /nfs/dbraw/zinc/39/97/48/176399748.db2.gz RBOCWJZAQIBOEF-UHFFFAOYSA-N 0 1 260.297 0.963 40 0 CCABMN CC(=O)N1CCC[C@H]2N(C(=O)CN(C)C)CCC[C@@]21C ZINC000257211127 276984663 /nfs/dbraw/zinc/98/46/63/276984663.db2.gz BXOPMOVMVMMSMI-HIFRSBDPSA-N 0 1 281.400 0.940 40 0 CCABMN CN(C)CC(=O)N1CCC[C@]2(C)NC(=O)CCC[C@H]12 ZINC000257219660 289073527 /nfs/dbraw/zinc/07/35/27/289073527.db2.gz DHPKMGIEGKTFFH-FZMZJTMJSA-N 0 1 267.373 0.598 40 0 CCABMN c1cncc(CNCc2cnc(N3CCOCC3)nc2)c1 ZINC000062717752 333176209 /nfs/dbraw/zinc/17/62/09/333176209.db2.gz ZNXTVRDWYNYYPW-UHFFFAOYSA-N 0 1 285.351 0.998 40 0 CCABMN CNC(=O)[C@@H]1C[C@H]2CN(Cc3ccco3)C[C@H]2N1C ZINC000096054203 185075651 /nfs/dbraw/zinc/07/56/51/185075651.db2.gz OEWXOZUSNMILDE-WCFLWFBJSA-N 0 1 263.341 0.530 40 0 CCABMN C[C@@H]1N(C)C(=O)COC12CCN(Cc1cnn(C)c1)CC2 ZINC000096062225 185082214 /nfs/dbraw/zinc/08/22/14/185082214.db2.gz BTIFJDAUOAWEJC-LBPRGKRZSA-N 0 1 292.383 0.632 40 0 CCABMN OCCN1CCO[C@@H]2[C@H](COc3ncccn3)CC[C@@H]21 ZINC000096250110 349619234 /nfs/dbraw/zinc/61/92/34/349619234.db2.gz IFKVWHPOBKNRLY-RWMBFGLXSA-N 0 1 279.340 0.327 40 0 CCABMN N[C@@]12CCN(C(=O)OCc3ccccc3)[C@@H]1CC(=O)N2 ZINC000097758883 349648067 /nfs/dbraw/zinc/64/80/67/349648067.db2.gz FAPDWHJYURETBM-BXUZGUMPSA-N 0 1 275.308 0.572 40 0 CCABMN COCCC(=O)N1CC[C@@H](c2cc(=O)n(C)[nH]2)C1 ZINC000100674352 349659487 /nfs/dbraw/zinc/65/94/87/349659487.db2.gz VCXIXOPDANLCSJ-SECBINFHSA-N 0 1 253.302 0.478 40 0 CCABMN COc1ccc(/C=C2\NC(=O)NC2=O)c(OC)c1OC ZINC000015012923 348037427 /nfs/dbraw/zinc/03/74/27/348037427.db2.gz KTIAAWKWAONQGB-VURMDHGXSA-N 0 1 278.264 0.893 40 0 CCABMN C[C@@H](Oc1cccc(N)c1)C(=O)N1CCN[C@@H](C)C1 ZINC000225400107 352003425 /nfs/dbraw/zinc/00/34/25/352003425.db2.gz BTDODDJIHSVXHF-WDEREUQCSA-N 0 1 263.341 0.856 40 0 CCABMN CN(C)C(=O)CN1CCO[C@@H](CCc2ccnc(N)c2)C1 ZINC000257229251 190016150 /nfs/dbraw/zinc/01/61/50/190016150.db2.gz FXIYXTSHBFRZSW-ZDUSSCGKSA-N 0 1 292.383 0.385 40 0 CCABMN Cc1cn[nH]c1C[C@H]1CCCN(S(C)(=O)=O)C1 ZINC000257248430 190019946 /nfs/dbraw/zinc/01/99/46/190019946.db2.gz JDRLZJMAOFYMES-SNVBAGLBSA-N 0 1 257.359 0.932 40 0 CCABMN Nc1cccc([C@@H]2CN(C(=O)c3ccn[nH]3)CCO2)n1 ZINC000257278594 190025452 /nfs/dbraw/zinc/02/54/52/190025452.db2.gz OCWBIFOKLRXYAV-NSHDSACASA-N 0 1 273.296 0.601 40 0 CCABMN O=C([O-])[C@@H]1Cc2nc[nH]c2[C@@H](c2ccc3c(c2)OCO3)[NH2+]1 ZINC000005067421 388761071 /nfs/dbraw/zinc/76/10/71/388761071.db2.gz PIUONSSETPGSLY-JOYOIKCWSA-N 0 1 287.275 0.827 40 0 CCABMN CN1CCc2c3c(N)[nH]nc3nc(N3CCOCC3)c2C1 ZINC000005400206 388762169 /nfs/dbraw/zinc/76/21/69/388762169.db2.gz GKRRHLIUZRRVQS-UHFFFAOYSA-N 0 1 288.355 0.365 40 0 CCABMN CC(C)[N@@H+]1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1ccccn1 ZINC000067897162 388947619 /nfs/dbraw/zinc/94/76/19/388947619.db2.gz AIORHJYCQSQXJT-KGLIPLIRSA-N 0 1 275.352 0.902 40 0 biogenic,in-vitro CCABMN CC(C)N1C[C@@H]2[C@H](C1)OCC(=O)N2Cc1ccccn1 ZINC000067897162 388947621 /nfs/dbraw/zinc/94/76/21/388947621.db2.gz AIORHJYCQSQXJT-KGLIPLIRSA-N 0 1 275.352 0.902 40 0 biogenic,in-vitro CCABMN CCOC(=O)C1=C(O)C[C@@](C)(O)[C@H](C(=O)OCC)[C@@H]1C ZINC000101507442 389072748 /nfs/dbraw/zinc/07/27/48/389072748.db2.gz OCWRIZLQAKGMPN-GCDPNZCJSA-N 0 1 286.324 0.705 40 0 CCABMN Cc1cncnc1C1CCN([C@@H]2COC[C@@H]2O)CC1 ZINC000257224767 389269592 /nfs/dbraw/zinc/26/95/92/389269592.db2.gz FDHBXVFQUOCFNN-OLZOCXBDSA-N 0 1 263.341 0.724 40 0 CCABMN CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccsc2)C1 ZINC000257206668 397439598 /nfs/dbraw/zinc/43/95/98/397439598.db2.gz BELHAPLXJGTBQM-NSHDSACASA-N 0 1 281.381 0.498 40 0 CCABMN CCN1CCN(CC(=O)Nc2nccs2)CC1 ZINC000022778594 171398666 /nfs/dbraw/zinc/39/86/66/171398666.db2.gz RQYBZYNSFNROAS-UHFFFAOYSA-N 0 1 254.359 0.719 40 0 CCABMN Cc1nc([C@@H]2CCCN(CCO)C2)ncc1C(=O)N(C)C ZINC000072352000 176374131 /nfs/dbraw/zinc/37/41/31/176374131.db2.gz AWCGUZOWYGTQTK-GFCCVEGCSA-N 0 1 292.383 0.659 40 0 CCABMN C[N@H+]1CCc2nc3ccc(C(=O)[O-])cc3c(=O)n2CC1 ZINC000019590776 290255061 /nfs/dbraw/zinc/25/50/61/290255061.db2.gz FHBDYNGDNVBVLH-UHFFFAOYSA-N 0 1 273.292 0.583 40 0 CCABMN C[N@@H+]1CCc2nc3ccc(C(=O)[O-])cc3c(=O)n2CC1 ZINC000019590776 290255064 /nfs/dbraw/zinc/25/50/64/290255064.db2.gz FHBDYNGDNVBVLH-UHFFFAOYSA-N 0 1 273.292 0.583 40 0 CCABMN N[C@@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218002774 295326715 /nfs/dbraw/zinc/32/67/15/295326715.db2.gz HGEDWJUOQXQQMS-VHSXEESVSA-N 0 1 261.730 0.576 40 0 CCABMN Cc1noc(C)c1CN1CC[C@H]2C(=O)NCCO[C@H]2C1 ZINC000096107057 185099847 /nfs/dbraw/zinc/09/98/47/185099847.db2.gz AEPJQRHBFUJGPK-YPMHNXCESA-N 0 1 279.340 0.628 40 0 CCABMN CN(Cc1ccccn1)C(=O)c1n[nH]c2c1CCNC2 ZINC000306142329 201845268 /nfs/dbraw/zinc/84/52/68/201845268.db2.gz WWCXGNDVKJEALJ-UHFFFAOYSA-N 0 1 271.324 0.723 40 0 CCABMN O=C(NC[C@@H]1COCCN1)OCc1ccccc1 ZINC000091296941 180124759 /nfs/dbraw/zinc/12/47/59/180124759.db2.gz HEWQDUYMSVAELN-GFCCVEGCSA-N 0 1 250.298 0.901 40 0 CCABMN CS(=O)(=O)[C@H]1[C@@H](N)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218137836 351955014 /nfs/dbraw/zinc/95/50/14/351955014.db2.gz WUYKPGAIHJVSNS-GARJFASQSA-N 0 1 255.295 0.253 40 0 CCABMN CN1CC2(C1)C[C@H](OCC(=O)N1CCCC1)CS2 ZINC000248023306 352430479 /nfs/dbraw/zinc/43/04/79/352430479.db2.gz JZYKTLDFNXDZEH-NSHDSACASA-N 0 1 270.398 0.815 40 0 CCABMN OCCNc1nc(NC[C@H]2CCCO2)cc(C2CC2)n1 ZINC000329070663 354252285 /nfs/dbraw/zinc/25/22/85/354252285.db2.gz ZJIGRKSBWJZIGD-LLVKDONJSA-N 0 1 278.356 0.193 40 0 CCABMN CO[C@H]1CN(Cc2cnccn2)C[C@@H]1CC(=O)N(C)C ZINC000585276817 359258408 /nfs/dbraw/zinc/25/84/08/359258408.db2.gz QVZBOQNLLSVUBV-AAEUAGOBSA-N 0 1 278.356 0.402 40 0 CCABMN CNC(=O)C[C@@]1(COC)CCCN1Cc1cn(C)cn1 ZINC000585277729 359259795 /nfs/dbraw/zinc/25/97/95/359259795.db2.gz XHVUGMUZFXJIIY-CQSZACIVSA-N 0 1 280.372 0.537 40 0 CCABMN CO[C@H]1C[C@@H](NC(=O)C(F)(F)F)[C@@H](OC(C)=O)[C@@H](C)O1 ZINC000005722917 294624220 /nfs/dbraw/zinc/62/42/20/294624220.db2.gz XMAFQPWDTCGCJH-YYNOVJQHSA-N 0 1 299.245 0.747 40 0 CCABMN CCn1nc(C)c(CNCCN2CCOCC2)c1F ZINC000256053053 190004210 /nfs/dbraw/zinc/00/42/10/190004210.db2.gz PUJZXIYPRVHUEV-UHFFFAOYSA-N 0 1 270.352 0.772 40 0 CCABMN CNC(=O)[C@H]1CN(C)CCN(C(=O)c2ccc(C)s2)C1 ZINC000257234896 190016984 /nfs/dbraw/zinc/01/69/84/190016984.db2.gz GVMSTNYHKYBHGU-NSHDSACASA-N 0 1 295.408 0.806 40 0 CCABMN CC(=O)NCc1cnc(C)nc1[C@@H]1CCCN1CCO ZINC000257243958 190018757 /nfs/dbraw/zinc/01/87/57/190018757.db2.gz IJHGYLUYPWXWAU-ZDUSSCGKSA-N 0 1 278.356 0.550 40 0 CCABMN CCCn1cc(CN2CC[C@H](O)[C@@H](NC(C)=O)CC2)cn1 ZINC000257261976 190022393 /nfs/dbraw/zinc/02/23/93/190022393.db2.gz LJMUVLFAYJJPIW-GJZGRUSLSA-N 0 1 294.399 0.755 40 0 CCABMN COC[C@@H]1COCCC12CCN(C(=O)CN(C)C)CC2 ZINC000096106333 285305331 /nfs/dbraw/zinc/30/53/31/285305331.db2.gz YZBRXDOEZJSRHR-CYBMUJFWSA-N 0 1 284.400 0.840 40 0 CCABMN O=C([O-])C[N@H+]1CCO[C@@H]2[C@@H](COc3ncccn3)CC[C@H]21 ZINC000096250105 256834680 /nfs/dbraw/zinc/83/46/80/256834680.db2.gz SZOQXYYGRFYPCR-NQBHXWOUSA-N 0 1 293.323 0.419 40 0 CCABMN COC(=O)C1=C(O)[C@@H]2C[C@H](C1)C(=O)[C@@H](C(=O)OC)C2 ZINC000000124699 388752176 /nfs/dbraw/zinc/75/21/76/388752176.db2.gz NVJWINZXUQDIDN-HXFLIBJXSA-N 0 1 268.265 0.133 40 0 CCABMN OCCc1cc([C@H]2CN(c3ncccn3)CCO2)n[nH]1 ZINC000072380869 388961747 /nfs/dbraw/zinc/96/17/47/388961747.db2.gz DXVCQTAVEZIOQK-GFCCVEGCSA-N 0 1 275.312 0.312 40 0 CCABMN O=C1CO[C@H]2C[N@@H+](CC3CC3)C[C@H]2N1Cc1ccccn1 ZINC000067897166 388947294 /nfs/dbraw/zinc/94/72/94/388947294.db2.gz MKDDGJOJTUXTNC-CABCVRRESA-N 0 1 287.363 0.903 40 0 biogenic,in-vitro CCABMN O=C1COC2(CCN(Cc3ccccn3)CC2)CN1 ZINC000096201327 389051233 /nfs/dbraw/zinc/05/12/33/389051233.db2.gz MXBFKSBRLQAYGG-UHFFFAOYSA-N 0 1 261.325 0.563 40 0 CCABMN COC[C@H]1CCN(C)C2(CN(C(=O)c3cn(C)cn3)C2)C1 ZINC000306123145 389090423 /nfs/dbraw/zinc/09/04/23/389090423.db2.gz AFOFSGKZMYRBMC-LBPRGKRZSA-N 0 1 292.383 0.603 40 0 CCABMN CC(=O)N1CCN(CCC(N)=O)C[C@@H]1c1ccccc1 ZINC000257266724 389269725 /nfs/dbraw/zinc/26/97/25/389269725.db2.gz MEEWAUSAKBFTLI-CQSZACIVSA-N 0 1 275.352 0.767 40 0 CCABMN Cc1cncnc1C1CCN([C@H]2COC[C@H]2O)CC1 ZINC000257224768 389269877 /nfs/dbraw/zinc/26/98/77/389269877.db2.gz FDHBXVFQUOCFNN-QWHCGFSZSA-N 0 1 263.341 0.724 40 0 CCABMN CCOCC(=O)N1CC2(C1)C[C@H](COC)CCN2C ZINC000306143887 286021083 /nfs/dbraw/zinc/02/10/83/286021083.db2.gz YPPXBVMNZWVIQR-GFCCVEGCSA-N 0 1 270.373 0.592 40 0 CCABMN CNC(=O)[C@@H]1CN(C)CCN1CCc1ccccc1 ZINC000072368694 277245564 /nfs/dbraw/zinc/24/55/64/277245564.db2.gz OJLFFTOOJZFQCL-AWEZNQCLSA-N 0 1 261.369 0.591 40 0 CCABMN C[C@H]1NC(=O)COC12CCN(Cc1cccnc1)CC2 ZINC000096062198 185082521 /nfs/dbraw/zinc/08/25/21/185082521.db2.gz SAYRMZZMQOTKBI-GFCCVEGCSA-N 0 1 275.352 0.951 40 0 CCABMN CCNC(=O)OCCN(C)CCOC(=O)NCC ZINC000001610199 347957668 /nfs/dbraw/zinc/95/76/68/347957668.db2.gz QGGMIAOWBHXYPG-UHFFFAOYSA-N 0 1 261.322 0.410 40 0 CCABMN C[C@@H]1Cc2cc(C=C3C(=O)NC(=O)NC3=O)ccc2O1 ZINC000010298653 348014886 /nfs/dbraw/zinc/01/48/86/348014886.db2.gz YWAZVFNWVVXALE-SSDOTTSWSA-N 0 1 272.260 0.759 40 0 CCABMN O=C(Nc1ccc2nccnc2c1)[C@H]1CNCCO1 ZINC000019746254 348068114 /nfs/dbraw/zinc/06/81/14/348068114.db2.gz HDOKTSYLAZSFGD-GFCCVEGCSA-N 0 1 258.281 0.557 40 0 CCABMN CN1CCN(C(=O)c2cc(=O)c3c(O)cccc3o2)CC1 ZINC000053257512 348524026 /nfs/dbraw/zinc/52/40/26/348524026.db2.gz IQWFMMMDLDKSJG-UHFFFAOYSA-N 0 1 288.303 0.886 40 0 CCABMN Cc1ncc(CN2CCC3(CNC(=O)C3)CC2)cn1 ZINC000108528409 186221224 /nfs/dbraw/zinc/22/12/24/186221224.db2.gz XNTFWCVQBGFELY-UHFFFAOYSA-N 0 1 260.341 0.887 40 0 CCABMN CCS(=O)(=O)NCCSc1nnc(C)[nH]1 ZINC000171786409 350934977 /nfs/dbraw/zinc/93/49/77/350934977.db2.gz HWIVGPSQWYCMOC-UHFFFAOYSA-N 0 1 250.349 0.145 40 0 CCABMN Cc1ncc(C[NH2+][C@@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218761131 351962216 /nfs/dbraw/zinc/96/22/16/351962216.db2.gz LSNDKLCGJHSXSX-NSHDSACASA-N 0 1 261.285 0.294 40 0 CCABMN CCN(CC)C(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)C1CC1 ZINC000225404259 352003488 /nfs/dbraw/zinc/00/34/88/352003488.db2.gz XEMHVCJCGYOOJS-QWHCGFSZSA-N 0 1 281.400 0.844 40 0 biogenic,in-vitro CCABMN CS(=O)(=O)NCC[C@H]1CCOC12CN(CC1CC1)C2 ZINC000247488205 352417374 /nfs/dbraw/zinc/41/73/74/352417374.db2.gz APRNHUIAHUNGNY-LBPRGKRZSA-N 0 1 288.413 0.427 40 0 CCABMN OCCCNc1nc(NC[C@@H]2CCCO2)cc(C2CC2)n1 ZINC000328977370 202138188 /nfs/dbraw/zinc/13/81/88/202138188.db2.gz FTQQPBXBDNSSNL-LBPRGKRZSA-N 0 1 292.383 0.583 40 0 CCABMN Cc1ccc(OC[C@@]2(O)COCCN(CCO)C2)cc1 ZINC000585269517 359255980 /nfs/dbraw/zinc/25/59/80/359255980.db2.gz XXHWSCYWFPMTIP-HNNXBMFYSA-N 0 1 281.352 0.429 40 0 CCABMN Cc1ccsc1C(=O)N1CCN(C)C[C@H](C(N)=O)C1 ZINC000257206391 190011170 /nfs/dbraw/zinc/01/11/70/190011170.db2.gz BDEMGRXDEOZVFK-JTQLQIEISA-N 0 1 281.381 0.546 40 0 CCABMN Cc1cccnc1CN1CC[C@@H]2OCC(=O)N(C)[C@H]2C1 ZINC000257291854 190027870 /nfs/dbraw/zinc/02/78/70/190027870.db2.gz QIWYRMZYIFWMFS-KBPBESRZSA-N 0 1 275.352 0.822 40 0 CCABMN CCCc1cc(C(=O)N2CCN(C)C[C@H](C(N)=O)C2)no1 ZINC000257339282 190036889 /nfs/dbraw/zinc/03/68/89/190036889.db2.gz ZBBCBKJKVQUQAF-JTQLQIEISA-N 0 1 294.355 0.116 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)CO ZINC000242648945 256698201 /nfs/dbraw/zinc/69/82/01/256698201.db2.gz RMAFVSWNPSFVRM-GMTAPVOTSA-N 0 1 275.757 0.540 40 0 CCABMN Cc1nnn2c1CO[C@@H](CNCc1nccn1C)C2 ZINC000096199143 256819833 /nfs/dbraw/zinc/81/98/33/256819833.db2.gz MORBHUIMSJAGIM-JTQLQIEISA-N 0 1 262.317 0.009 40 0 CCABMN O=S1(=O)C[C@H]2NCCN(Cc3ccccc3)[C@@H]2C1 ZINC000026468590 388822038 /nfs/dbraw/zinc/82/20/38/388822038.db2.gz PWKCCELQNORXKT-CHWSQXEVSA-N 0 1 266.366 0.257 40 0 CCABMN C[C@@H]1CN(C(=O)[C@H]2COc3ccccc3O2)CCN1 ZINC000085340230 389006147 /nfs/dbraw/zinc/00/61/47/389006147.db2.gz GVKGSTABDLMCEJ-ZWNOBZJWSA-N 0 1 262.309 0.647 40 0 CCABMN COC[C@@H]1Cn2nccc2CN(C[C@@H]2CCOC2)C1 ZINC000096188918 389049292 /nfs/dbraw/zinc/04/92/92/389049292.db2.gz OSTVAZKKONMAIS-STQMWFEESA-N 0 1 265.357 0.998 40 0 CCABMN CC(=O)N1CCOC[C@]2(CN(C3CCOCC3)CCO2)C1 ZINC000096229522 389054145 /nfs/dbraw/zinc/05/41/45/389054145.db2.gz WLMIMSCFGLZJCQ-OAHLLOKOSA-N 0 1 298.383 0.115 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(N)CO ZINC000252517053 389265486 /nfs/dbraw/zinc/26/54/86/389265486.db2.gz ZDPQEINZCNRYAS-QJPTWQEYSA-N 0 1 255.339 0.277 40 0 CCABMN COC[C@H]1COCCC12CCN(C(=O)CN(C)C)CC2 ZINC000096106332 285467607 /nfs/dbraw/zinc/46/76/07/285467607.db2.gz YZBRXDOEZJSRHR-ZDUSSCGKSA-N 0 1 284.400 0.840 40 0 CCABMN CCOC(=O)[C@@H]1C[C@H](C(=O)OCC)C(=O)C[C@]1(C)O ZINC000004729810 170007226 /nfs/dbraw/zinc/00/72/26/170007226.db2.gz MFZCOZQVWJIXPD-RVBZMBCESA-N 0 1 272.297 0.459 40 0 CCABMN CN(CCN1CCN(C)CC1)c1ccnc(Cl)n1 ZINC000038579693 174147578 /nfs/dbraw/zinc/14/75/78/174147578.db2.gz JQMVUBSWUVJMKD-UHFFFAOYSA-N 0 1 269.780 0.814 40 0 CCABMN Cc1nc([C@H]2CCCN(CCO)C2)ncc1C(=O)N(C)C ZINC000072352001 176374461 /nfs/dbraw/zinc/37/44/61/176374461.db2.gz AWCGUZOWYGTQTK-LBPRGKRZSA-N 0 1 292.383 0.659 40 0 CCABMN Cn1cc(C(=O)N2CCC[C@@H]2c2cc(CO)[nH]n2)cn1 ZINC000072386016 176391093 /nfs/dbraw/zinc/39/10/93/176391093.db2.gz JYLAEMOOKBKHDC-GFCCVEGCSA-N 0 1 275.312 0.613 40 0 CCABMN Cc1csc(CCNC(=O)[C@@H]2CNCCO2)n1 ZINC000019746421 348068259 /nfs/dbraw/zinc/06/82/59/348068259.db2.gz UWJAFEILFMGZBP-VIFPVBQESA-N 0 1 255.343 0.099 40 0 CCABMN Cc1cccc(N(C=O)c2c(O)nc(N)[nH]c2=O)c1 ZINC000017315244 348053454 /nfs/dbraw/zinc/05/34/54/348053454.db2.gz VOGRAVXTNYGDIE-UHFFFAOYSA-N 0 1 260.253 0.661 40 0 CCABMN CC(C)[C@@H](NC(=O)[C@H]1CCC[NH2+]1)[P@](=O)([O-])O ZINC000031961043 348129423 /nfs/dbraw/zinc/12/94/23/348129423.db2.gz HUHDULZLKAWOOG-APPZFPTMSA-N 0 1 250.235 0.014 40 0 CCABMN COC[C@H]1C[C@@H](NCc2c(C)noc2C)[C@H](O)[C@@H]1O ZINC000225509257 352007126 /nfs/dbraw/zinc/00/71/26/352007126.db2.gz FSQQWCHMAJTIBL-JHEVNIALSA-N 0 1 270.329 0.138 40 0 biogenic,in-vitro CCABMN CN(C)c1ncc(C[NH2+][C@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218760424 351961863 /nfs/dbraw/zinc/96/18/63/351961863.db2.gz MSQZFEJMBIPTOI-LLVKDONJSA-N 0 1 290.327 0.051 40 0 CCABMN CN1CCC(O)(c2csc(CN3CC[C@@H](O)C3)n2)CC1 ZINC000225465068 352006265 /nfs/dbraw/zinc/00/62/65/352006265.db2.gz WFSCTDDHDVSYNV-LLVKDONJSA-N 0 1 297.424 0.623 40 0 biogenic,in-vitro CCABMN COCCN1CC[C@]12CCN(C(=O)[C@H]1CCCO1)C2 ZINC000247848056 352426214 /nfs/dbraw/zinc/42/62/14/352426214.db2.gz NSJDGIAJYYFJSQ-OCCSQVGLSA-N 0 1 268.357 0.489 40 0 CCABMN Cn1cccc1C(=O)NCC[C@@H]1CNCc2ccnn21 ZINC000248143412 352432012 /nfs/dbraw/zinc/43/20/12/352432012.db2.gz REBWLCOZDQSFPG-LLVKDONJSA-N 0 1 273.340 0.686 40 0 CCABMN O=C(NCc1nc2cc(Cl)ccc2[nH]1)[C@H]1CNCCO1 ZINC000257286551 190027291 /nfs/dbraw/zinc/02/72/91/190027291.db2.gz PLZRGMAZFFXBOO-LLVKDONJSA-N 0 1 294.742 0.821 40 0 CCABMN c1ncc(CN2CCOC[C@@H](Cc3ccncn3)C2)[nH]1 ZINC000257318883 190033672 /nfs/dbraw/zinc/03/36/72/190033672.db2.gz VPUWSCDIPZJGKL-LBPRGKRZSA-N 0 1 273.340 0.891 40 0 CCABMN CC(=O)NC1CCC([N@@H+](CC(=O)[O-])C2CC2)CC1 ZINC000079405161 388995965 /nfs/dbraw/zinc/99/59/65/388995965.db2.gz YEDOAKMDGPXLAG-UHFFFAOYSA-N 0 1 254.330 0.983 40 0 CCABMN N[C@@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000218002960 389135967 /nfs/dbraw/zinc/13/59/67/389135967.db2.gz HGEDWJUOQXQQMS-NXEZZACHSA-N 0 1 261.730 0.576 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(N)CO ZINC000252515161 389264510 /nfs/dbraw/zinc/26/45/10/389264510.db2.gz HRSUERBBNBWIPD-IJLUTSLNSA-N 0 1 273.329 0.416 40 0 CCABMN CN(C)[C@@H]1CN(S(=O)(=O)c2ccccc2F)C[C@H]1O ZINC000257341392 389269440 /nfs/dbraw/zinc/26/94/40/389269440.db2.gz ZKDOLNPGTWOGAJ-GHMZBOCLSA-N 0 1 288.344 0.121 40 0 CCABMN CCOC(=O)C(O)=C1CC(c2ccccc2)=NNC1=O ZINC000005639753 170123020 /nfs/dbraw/zinc/12/30/20/170123020.db2.gz NYJKNXYUKKMZOY-SNVBAGLBSA-N 0 1 274.276 0.659 40 0 CCABMN COc1ccc(S(=O)(=O)NCCN(C)C)cc1OC ZINC000007612686 170293995 /nfs/dbraw/zinc/29/39/95/170293995.db2.gz BQDFCGAGOUBYSD-UHFFFAOYSA-N 0 1 288.369 0.544 40 0 CCABMN C[C@@H]1CC[N@@H+](CCNC(=O)c2ccc(C(=O)[O-])nc2)C1 ZINC000653293168 412282720 /nfs/dbraw/zinc/28/27/20/412282720.db2.gz LKENIBXMINPCTI-SNVBAGLBSA-N 0 1 277.324 0.851 40 0 CCABMN CC(C)(C)OC(=O)N1CC([NH+]2CC(C(=O)[O-])C2)C1 ZINC000039952119 174176941 /nfs/dbraw/zinc/17/69/41/174176941.db2.gz FSDORFCIXZXBGI-UHFFFAOYSA-N 0 1 256.302 0.622 40 0 CCABMN CN1CCN(CCNC(=O)c2cccc(Cl)n2)CC1 ZINC000039956835 174178971 /nfs/dbraw/zinc/17/89/71/174178971.db2.gz MPLYQRLQUBHREC-UHFFFAOYSA-N 0 1 282.775 0.712 40 0 CCABMN Cc1cn[nH]c1[C@H]1CCCN1S(=O)(=O)c1cn(C)cn1 ZINC000072364484 176379666 /nfs/dbraw/zinc/37/96/66/176379666.db2.gz BGLFAFVMABYLAX-SNVBAGLBSA-N 0 1 295.368 0.977 40 0 CCABMN CN1CCN(Cn2nc3c4ccccc4ncn3c2=O)CC1 ZINC000072373636 176384680 /nfs/dbraw/zinc/38/46/80/176384680.db2.gz ULRWYBLSXHGSGF-UHFFFAOYSA-N 0 1 298.350 0.249 40 0 CCABMN CC(=O)Nc1nc2[nH]c(NC(C)=O)nc(=O)c2s1 ZINC000022056553 278214499 /nfs/dbraw/zinc/21/44/99/278214499.db2.gz XXFOPDRLCKTSEM-UHFFFAOYSA-N 0 1 267.270 0.709 40 0 in-vitro CCABMN Cc1nc([C@H]2CCCCN2C(=O)CN(C)C)no1 ZINC000072357388 279108293 /nfs/dbraw/zinc/10/82/93/279108293.db2.gz CPJXYLCJEMKDLR-SNVBAGLBSA-N 0 1 252.318 0.993 40 0 CCABMN CNC(=O)[C@H]1C[C@H]2OCC[C@H]2[N@@H+](Cc2cccnc2)C1 ZINC000096057650 185078250 /nfs/dbraw/zinc/07/82/50/185078250.db2.gz XOLQHRBTSDODIN-BFHYXJOUSA-N 0 1 275.352 0.807 40 0 CCABMN CNC(=O)[C@H]1C[C@H]2OCC[C@H]2N(Cc2cccnc2)C1 ZINC000096057650 185078251 /nfs/dbraw/zinc/07/82/51/185078251.db2.gz XOLQHRBTSDODIN-BFHYXJOUSA-N 0 1 275.352 0.807 40 0 CCABMN O=C(Nc1nc2c(s1)CNCC2)[C@H]1CCCO1 ZINC000019681348 348067279 /nfs/dbraw/zinc/06/72/79/348067279.db2.gz CYEFEKXQAISLCT-MRVPVSSYSA-N 0 1 253.327 0.906 40 0 CCABMN N[C@H](CCC[C@H]([NH3+])C(=O)[O-])C(=O)c1ccccc1 ZINC000082042141 349290432 /nfs/dbraw/zinc/29/04/32/349290432.db2.gz VKWZAYTYTKGHJY-MNOVXSKESA-N 0 1 250.298 0.779 40 0 CCABMN CNC(=O)[C@H]1CN(Cc2ccc(C)o2)[C@@H]2CCO[C@@H]21 ZINC000108528782 186221724 /nfs/dbraw/zinc/22/17/24/186221724.db2.gz VIFOTDNLHGZZLZ-YNEHKIRRSA-N 0 1 264.325 0.923 40 0 CCABMN CN1C[C@H](CO)CC12CN(C(=O)Cc1ccco1)C2 ZINC000585094004 359246468 /nfs/dbraw/zinc/24/64/68/359246468.db2.gz YBOIEZQDGRNSMB-LLVKDONJSA-N 0 1 264.325 0.347 40 0 CCABMN CN1C[C@H](NC(=O)c2ccc(F)cc2F)[C@H](C(N)=O)C1 ZINC000257272996 190024999 /nfs/dbraw/zinc/02/49/99/190024999.db2.gz NEVQSXUUMKRORN-KOLCDFICSA-N 0 1 283.278 0.110 40 0 CCABMN CC(=O)N1CCc2nc([C@H]3CCCN(C)C3)nc(N)c2C1 ZINC000257304879 190030296 /nfs/dbraw/zinc/03/02/96/190030296.db2.gz SNMPTBUATAHVCL-NSHDSACASA-N 0 1 289.383 0.773 40 0 CCABMN C/C=c1/[nH]c(=O)/c(=C/c2ccc(Cl)cc2)[nH]c1=O ZINC000017108904 388790281 /nfs/dbraw/zinc/79/02/81/388790281.db2.gz KBGSYULESPNNHJ-UGHYFMDNSA-N 0 1 262.696 0.346 40 0 CCABMN COc1ccc([C@@H]2[C@@H](O)[C@@H](O)[C@H](C)N2C)cc1OC ZINC000049708062 388922982 /nfs/dbraw/zinc/92/29/82/388922982.db2.gz WCNPJVPXLWJQIR-ZLCVWYCYSA-N 0 1 267.325 0.801 40 0 biogenic CCABMN CC(C)N1C[C@@H](NC(=O)c2cnccn2)[C@@H]2OCCC[C@@H]21 ZINC000096186913 389048469 /nfs/dbraw/zinc/04/84/69/389048469.db2.gz VHFVTFURVNWULZ-RDBSUJKOSA-N 0 1 290.367 0.847 40 0 CCABMN OCCN1CCO[C@@H]2[C@H](Cn3ccnc3)CC[C@@H]21 ZINC000096250348 389057392 /nfs/dbraw/zinc/05/73/92/389057392.db2.gz PHGYABWWMIDBIO-RWMBFGLXSA-N 0 1 251.330 0.355 40 0 CCABMN CC(C)N1CCOC[C@@]2(CN(C(=O)N(C)C)CCO2)C1 ZINC000096049766 389044048 /nfs/dbraw/zinc/04/40/48/389044048.db2.gz GZRUWBUTXRKDFB-AWEZNQCLSA-N 0 1 285.388 0.480 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@H](N)[C@H]1c1ccc2c(c1)OCO2 ZINC000242701955 389202893 /nfs/dbraw/zinc/20/28/93/389202893.db2.gz WUYKPGAIHJVSNS-MXWKQRLJSA-N 0 1 255.295 0.253 40 0 CCABMN CN1CCN(C(=O)c2n[nH]c(-c3ccccc3)n2)CC1=O ZINC000644149381 390148392 /nfs/dbraw/zinc/14/83/92/390148392.db2.gz IGCNKMPGPDJWOW-UHFFFAOYSA-N 0 1 285.307 0.386 40 0 CCABMN [NH3+]CCNC(=O)c1cc(Br)ccc1[O-] ZINC000005670521 170126050 /nfs/dbraw/zinc/12/60/50/170126050.db2.gz KKJRQZHRPWBNQL-UHFFFAOYSA-N 0 1 259.103 0.843 40 0 CCABMN COc1ccc2c(c1)[nH]cc(C(=O)N1CCNCC1)c2=O ZINC000035288695 172105893 /nfs/dbraw/zinc/10/58/93/172105893.db2.gz ZJOLOEDSUOMTGT-UHFFFAOYSA-N 0 1 287.319 0.582 40 0 CCABMN Cc1noc([C@@]2(C)CCCN(C(=O)CN(C)C)C2)n1 ZINC000072385967 176391015 /nfs/dbraw/zinc/39/10/15/176391015.db2.gz LJNGXUTUBQRSQH-ZDUSSCGKSA-N 0 1 266.345 0.820 40 0 CCABMN Cn1cc(C(=O)N2CCC[C@H]2c2[nH]ncc2C(N)=O)cn1 ZINC000072388644 176393548 /nfs/dbraw/zinc/39/35/48/176393548.db2.gz XDFIUIHZRSJFQU-JTQLQIEISA-N 0 1 288.311 0.219 40 0 CCABMN CCn1ncc(CN2CCN(CCOC)CC2)c1C ZINC000072397796 176395467 /nfs/dbraw/zinc/39/54/67/176395467.db2.gz LZEYJPZPLOMDNY-UHFFFAOYSA-N 0 1 266.389 0.975 40 0 CCABMN CN1C(=O)C2C(=O)N(Cc3ccccc3)C(=O)C[C@H]2C1=O ZINC000001576466 277019303 /nfs/dbraw/zinc/01/93/03/277019303.db2.gz WJVJWKWNMFUIGX-PWSUYJOCSA-N 0 1 286.287 0.177 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](N)[C@@H]1c1ccc(OC)cc1 ZINC000218089135 280029088 /nfs/dbraw/zinc/02/90/88/280029088.db2.gz VQAXZCGZMYPFEV-TUAOUCFPSA-N 0 1 255.339 0.923 40 0 CCABMN CN(C)C(=O)N1CC[C@H]2[C@@H]1CCN2Cc1cnn(C)c1 ZINC000096064001 185084595 /nfs/dbraw/zinc/08/45/95/185084595.db2.gz VFNKVIWFLJRJLD-STQMWFEESA-N 0 1 277.372 0.750 40 0 CCABMN Cn1c(=O)cc(O)c2cccc(OC[C@@H](O)C(C)(C)O)c21 ZINC000100762659 349659303 /nfs/dbraw/zinc/65/93/03/349659303.db2.gz SIUJYZAVXLAJJO-GFCCVEGCSA-N 0 1 293.319 0.755 40 0 biogenic CCABMN C[C@@H](O)CC1(c2ccccc2)C(=O)NC(=O)NC1=O ZINC000002028363 347964819 /nfs/dbraw/zinc/96/48/19/347964819.db2.gz AVAMLOLQCXVPQH-MRVPVSSYSA-N 0 1 262.265 0.061 40 0 CCABMN CCN1CCN(Cc2nnnn2C(C)(C)C)CC1 ZINC000019367202 348060645 /nfs/dbraw/zinc/06/06/45/348060645.db2.gz ATHCMIKVAJTWEQ-UHFFFAOYSA-N 0 1 252.366 0.566 40 0 CCABMN C[NH+](C)CCNCc1ccccc1OCC(=O)[O-] ZINC000062718514 348669158 /nfs/dbraw/zinc/66/91/58/348669158.db2.gz RMWBOBDEFJVXLW-UHFFFAOYSA-N 0 1 252.314 0.801 40 0 CCABMN Cc1nc(CN2CC[NH+](C)CC2)ncc1C(=O)[O-] ZINC000217345328 351947185 /nfs/dbraw/zinc/94/71/85/351947185.db2.gz BCHVQPJSKRYJJI-UHFFFAOYSA-N 0 1 250.302 0.231 40 0 CCABMN O=C(NCC[C@H]1CNCc2ccnn21)N1CCCC1 ZINC000306129315 354172744 /nfs/dbraw/zinc/17/27/44/354172744.db2.gz IAMALWKZZCGITJ-NSHDSACASA-N 0 1 263.345 0.723 40 0 CCABMN OCCNc1nc(NCCc2ccccn2)cc(C2CC2)n1 ZINC000328971617 202136027 /nfs/dbraw/zinc/13/60/27/202136027.db2.gz DQMGLGRQURERAX-UHFFFAOYSA-N 0 1 299.378 0.652 40 0 CCABMN CCOCc1nnc2n1CCN(Cc1cn[nH]c1)[C@@H](C)C2 ZINC000585097903 359247602 /nfs/dbraw/zinc/24/76/02/359247602.db2.gz OVYPDIMGTWLSCJ-NSHDSACASA-N 0 1 290.371 0.985 40 0 CCABMN O=C(NCC[C@@H]1CNCc2ccnn21)c1cscn1 ZINC000585112687 359250765 /nfs/dbraw/zinc/25/07/65/359250765.db2.gz VFHDDDPVDZBXPI-SECBINFHSA-N 0 1 277.353 0.804 40 0 CCABMN COC[C@]1(CC(N)=O)CCCN1Cc1cn(C)cn1 ZINC000585275275 359256738 /nfs/dbraw/zinc/25/67/38/359256738.db2.gz BRVMZMQHZKGQSE-CYBMUJFWSA-N 0 1 266.345 0.277 40 0 CCABMN O=C(c1ccc2[nH]nnc2c1)N1C[C@H](O)[C@]2(CCCO2)C1 ZINC000257241859 190018784 /nfs/dbraw/zinc/01/87/84/190018784.db2.gz HZXNSAXKVNGUJJ-JSGCOSHPSA-N 0 1 288.307 0.324 40 0 CCABMN CN(C)C(=O)CN1CCC(C)(c2cc[nH]n2)CC1 ZINC000257341894 190037176 /nfs/dbraw/zinc/03/71/76/190037176.db2.gz ZMIRLANOBHTKOJ-UHFFFAOYSA-N 0 1 250.346 0.851 40 0 CCABMN Cn1cccc1C(=O)N[C@@H]1CN(C)[C@H]2CCCO[C@@H]12 ZINC000096186871 389048267 /nfs/dbraw/zinc/04/82/67/389048267.db2.gz GMBSXVKGONUBKQ-MDZLAQPJSA-N 0 1 263.341 0.617 40 0 CCABMN CN1CC[C@@H](NS(C)(=O)=O)[C@@H]1Cc1ccccc1 ZINC000096261362 389058353 /nfs/dbraw/zinc/05/83/53/389058353.db2.gz QZDBLTDTRPFYES-OLZOCXBDSA-N 0 1 268.382 0.851 40 0 CCABMN Cc1nc(C(=O)N2CCC[C@@H]2c2[nH]ncc2C(N)=O)co1 ZINC000072388655 176393289 /nfs/dbraw/zinc/39/32/89/176393289.db2.gz RGFRYVVNJWRZNJ-SNVBAGLBSA-N 0 1 289.295 0.782 40 0 CCABMN Cc1cc(=O)oc2cc(NC(=O)[C@H](N)[C@H](C)O)ccc12 ZINC000098044670 544552827 /nfs/dbraw/zinc/55/28/27/544552827.db2.gz OIZVQDJSQAAKEU-ISVAXAHUSA-N 0 1 276.292 0.748 40 0 CCABMN N[C@@H]1CCN(C2=NS(=O)(=O)c3ccccc32)C1 ZINC000050244107 260206491 /nfs/dbraw/zinc/20/64/91/260206491.db2.gz XCDGYCFPKVSACY-MRVPVSSYSA-N 0 1 251.311 0.169 40 0 CCABMN Cc1cn[nH]c1[C@@H]1COCCN1C(=O)c1ccnn1C ZINC000257217289 302329733 /nfs/dbraw/zinc/32/97/33/302329733.db2.gz CYJHJYXOULZTEB-NSHDSACASA-N 0 1 275.312 0.665 40 0 CCABMN O[C@@H]1C=C2[C@@H](C[C@H]1O)[N@H+]1C[C@H]2c2cc3c(cc2C1)OCO3 ZINC000247855262 560036787 /nfs/dbraw/zinc/03/67/87/560036787.db2.gz JKZMYBLUKAMPKM-REWJHTLYSA-N 0 1 287.315 0.749 40 0 biogenic,in-vitro CCABMN O[C@@H]1C=C2[C@@H](C[C@H]1O)N1C[C@H]2c2cc3c(cc2C1)OCO3 ZINC000247855262 560036788 /nfs/dbraw/zinc/03/67/88/560036788.db2.gz JKZMYBLUKAMPKM-REWJHTLYSA-N 0 1 287.315 0.749 40 0 biogenic,in-vitro CCABMN CC(C)N1CCCc2c(=O)[n-]c(N3CC[NH2+]CC3)nc21 ZINC000256054191 581893707 /nfs/dbraw/zinc/89/37/07/581893707.db2.gz VHDSZHSTBFISMK-UHFFFAOYSA-N 0 1 277.372 0.753 40 0 CCABMN CCC(=O)Nc1nnc(S(=O)(=O)NC(C)(C)C)s1 ZINC000224698898 614466910 /nfs/dbraw/zinc/46/69/10/614466910.db2.gz HISBPJWLRNGPND-UHFFFAOYSA-N 0 1 292.386 0.963 40 0 CCABMN c1ncn(Cc2cnc3n2CCN(CC2CC2)C3)n1 ZINC000096061924 185082847 /nfs/dbraw/zinc/08/28/47/185082847.db2.gz SNIIRFANGGCQLU-UHFFFAOYSA-N 0 1 258.329 0.749 40 0 CCABMN Nc1cc(N)nc(SCC(=O)N2CCCCC2)n1 ZINC000000421016 347947515 /nfs/dbraw/zinc/94/75/15/347947515.db2.gz VHNVKLOFDFAMRJ-UHFFFAOYSA-N 0 1 267.358 0.746 40 0 CCABMN CNC(=O)[C@H]1CN(C(C)C)CCN1c1cc(C)ncn1 ZINC000072361513 348921301 /nfs/dbraw/zinc/92/13/01/348921301.db2.gz PEBAYHIEHDPCNW-GFCCVEGCSA-N 0 1 277.372 0.430 40 0 CCABMN COCCNC(=O)c1cc(N)ccc1N1CCN(C)CC1 ZINC000225486932 352006949 /nfs/dbraw/zinc/00/69/49/352006949.db2.gz DZFPTAIKLSCGRO-UHFFFAOYSA-N 0 1 292.383 0.397 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@H](c2ccc3c(c2)OCO3)[C@@]1(N)CO ZINC000218147544 351954826 /nfs/dbraw/zinc/95/48/26/351954826.db2.gz IDXPQNKVDPHMQV-XQQFMLRXSA-N 0 1 299.348 0.006 40 0 CCABMN CSc1ncc(C[NH2+][C@@H](Cc2cnc[nH]2)C(=O)[O-])cn1 ZINC000218761550 351961554 /nfs/dbraw/zinc/96/15/54/351961554.db2.gz AIQYEBRXQJNBJI-JTQLQIEISA-N 0 1 293.352 0.707 40 0 CCABMN CC(=O)Nc1nnc(S(=O)(=O)N[C@H](C)C(C)C)s1 ZINC000225234344 352001457 /nfs/dbraw/zinc/00/14/57/352001457.db2.gz IOFJQZBTVVXIFH-ZCFIWIBFSA-N 0 1 292.386 0.819 40 0 CCABMN O=C(NCC(F)F)[C@H]1CN(c2ccc(F)cc2)CCN1 ZINC000257212213 352552114 /nfs/dbraw/zinc/55/21/14/352552114.db2.gz CCJVCXWVUNXEQZ-LLVKDONJSA-N 0 1 287.285 0.985 40 0 CCABMN C[C@@]1(C(=O)N2CCN(c3ccccc3)CC2)CNCCO1 ZINC000257309783 352552687 /nfs/dbraw/zinc/55/26/87/352552687.db2.gz UCJHFMYBQVHNLH-INIZCTEOSA-N 0 1 289.379 0.714 40 0 CCABMN O=C(C[C@@H]1CNCc2ccnn21)N1CC(F)(F)C1 ZINC000306128288 354173089 /nfs/dbraw/zinc/17/30/89/354173089.db2.gz GWCRTQFCIPYMNC-SECBINFHSA-N 0 1 256.256 0.395 40 0 CCABMN CCc1nc(C)c(CN2C[C@@H](CC(N)=O)[C@@H](OC)C2)[nH]1 ZINC000585277470 359259414 /nfs/dbraw/zinc/25/94/14/359259414.db2.gz MAOMNOZBUKZLOX-PWSUYJOCSA-N 0 1 280.372 0.603 40 0 CCABMN COC[C@@]1(CC(N)=O)CCCN1Cc1cc[nH]n1 ZINC000585275539 359256646 /nfs/dbraw/zinc/25/66/46/359256646.db2.gz GBZSFBDWBXVOEZ-LBPRGKRZSA-N 0 1 252.318 0.266 40 0 CCABMN CNC(=O)C[C@@]1(COC)CCCN1Cc1cc[nH]n1 ZINC000585275341 359256834 /nfs/dbraw/zinc/25/68/34/359256834.db2.gz CRUQNTNBZOCBBO-CYBMUJFWSA-N 0 1 266.345 0.527 40 0 CCABMN O=C(c1ccc2[nH]nnc2c1)N1CCOC[C@H]1c1cc[nH]n1 ZINC000257269801 190023778 /nfs/dbraw/zinc/02/37/78/190023778.db2.gz MRKJYEJWLXBZDA-ZDUSSCGKSA-N 0 1 298.306 0.895 40 0 CCABMN Cc1c[nH]c([C@@H]2CCN(CC(=O)N3CCOCC3)C2)n1 ZINC000257298910 190029746 /nfs/dbraw/zinc/02/97/46/190029746.db2.gz RNUSJEYNEAJRTB-GFCCVEGCSA-N 0 1 278.356 0.366 40 0 CCABMN CCOCC(=O)N1CCOC[C@@H]1c1[nH]ncc1C ZINC000257337365 190036430 /nfs/dbraw/zinc/03/64/30/190036430.db2.gz YSMRCPFYLQUBAU-SNVBAGLBSA-N 0 1 253.302 0.655 40 0 CCABMN CC(C)(C)OC(=O)CN[C@@H]1CCC[N@@H+](CC(=O)[O-])C1 ZINC000098181602 389070407 /nfs/dbraw/zinc/07/04/07/389070407.db2.gz AAIVPTPBNOYPFV-SNVBAGLBSA-N 0 1 272.345 0.467 40 0 CCABMN CS(=O)(=O)N1C[C@H]2CN(Cc3cccnc3)C[C@@H]2C1 ZINC000096111199 389045341 /nfs/dbraw/zinc/04/53/41/389045341.db2.gz ZTEOWBOJKYRZGH-CHWSQXEVSA-N 0 1 281.381 0.405 40 0 CCABMN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)CO ZINC000252515596 389265399 /nfs/dbraw/zinc/26/53/99/389265399.db2.gz MCLNCOFIIYRDIX-GMTAPVOTSA-N 0 1 275.757 0.540 40 0 CCABMN C[C@H]1CC[N@@H+](CCNC(=O)c2ccc(C(=O)[O-])nc2)C1 ZINC000653293167 412282856 /nfs/dbraw/zinc/28/28/56/412282856.db2.gz LKENIBXMINPCTI-JTQLQIEISA-N 0 1 277.324 0.851 40 0 CCABMN COC(=O)c1cnc2c(c1)CC[N@H+](CC(=O)[O-])C2 ZINC000035270092 172091605 /nfs/dbraw/zinc/09/16/05/172091605.db2.gz FXHOVLJWBZYEEP-UHFFFAOYSA-N 0 1 250.254 0.311 40 0 CCABMN CN(C)S(=O)(=O)c1ccc(CN2CCC[C@@H](O)C2)cc1 ZINC000072202889 176341411 /nfs/dbraw/zinc/34/14/11/176341411.db2.gz CLMDFOHIJFWAMX-CYBMUJFWSA-N 0 1 298.408 0.894 40 0 CCABMN Cc1cn[nH]c1[C@@H]1CCCN1C(=O)CN1CCOCC1 ZINC000072364161 176379065 /nfs/dbraw/zinc/37/90/65/176379065.db2.gz UFYGTANJJFFGSY-LBPRGKRZSA-N 0 1 278.356 0.714 40 0 CCABMN N[C@H](CCC[C@@H]([NH3+])C(=O)[O-])C(=O)c1ccccc1 ZINC000001675031 347959686 /nfs/dbraw/zinc/95/96/86/347959686.db2.gz VKWZAYTYTKGHJY-GHMZBOCLSA-N 0 1 250.298 0.779 40 0 CCABMN C[C@H](N)C(=O)[C@H](c1c[nH]c2ccccc21)[C@H]([NH3+])C(=O)[O-] ZINC000064219404 348697751 /nfs/dbraw/zinc/69/77/51/348697751.db2.gz ALMSBKWBTBKUNZ-BPTDKIDVSA-N 0 1 275.308 0.580 40 0 CCABMN OC[C@H]1CCCCN1Cc1ccnc(N2CCOCC2)n1 ZINC000072397387 348921842 /nfs/dbraw/zinc/92/18/42/348921842.db2.gz GKPHHZDAPWOKOK-CQSZACIVSA-N 0 1 292.383 0.660 40 0 CCABMN OC[C@@H]1CCCCN1Cc1ccnc(N2CCOCC2)n1 ZINC000072397388 348922278 /nfs/dbraw/zinc/92/22/78/348922278.db2.gz GKPHHZDAPWOKOK-AWEZNQCLSA-N 0 1 292.383 0.660 40 0 CCABMN Cc1cc(S(=O)(=O)NCCN(C)C)ccc1F ZINC000074921837 349013732 /nfs/dbraw/zinc/01/37/32/349013732.db2.gz QUHUEZRAYNRATO-UHFFFAOYSA-N 0 1 260.334 0.974 40 0 CCABMN CCNS(=O)(=O)c1nnc(NC(=O)C(C)C)s1 ZINC000225617474 352010052 /nfs/dbraw/zinc/01/00/52/352010052.db2.gz HHDDDYBPEZSSKT-UHFFFAOYSA-N 0 1 278.359 0.431 40 0 CCABMN CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)CO)cc1 ZINC000218495169 351959241 /nfs/dbraw/zinc/95/92/41/351959241.db2.gz DFKMVCJFEHZUEU-MELADBBJSA-N 0 1 283.393 0.839 40 0 CCABMN Cc1nnc(SCCNC(=O)c2c(C)nn(C)c2C)[nH]1 ZINC000225884151 352016484 /nfs/dbraw/zinc/01/64/84/352016484.db2.gz KKMRCEPHKQALGA-UHFFFAOYSA-N 0 1 294.384 0.986 40 0 CCABMN COCCN1CC[C@@]12CCN(C(=O)[C@H]1CCCO1)C2 ZINC000247848057 352425842 /nfs/dbraw/zinc/42/58/42/352425842.db2.gz NSJDGIAJYYFJSQ-TZMCWYRMSA-N 0 1 268.357 0.489 40 0 CCABMN CCNc1nc[nH]c(=O)c1I ZINC000162148825 188562345 /nfs/dbraw/zinc/56/23/45/188562345.db2.gz FGDVAUQMXVZOGO-UHFFFAOYSA-N 0 1 265.054 0.806 40 0 CCABMN CO[C@@H]1CSC2(CN(C(=O)c3ccn[nH]3)C2)C1 ZINC000575404301 359043788 /nfs/dbraw/zinc/04/37/88/359043788.db2.gz RQQUYUHWAHAYJC-QMMMGPOBSA-N 0 1 253.327 0.756 40 0 CCABMN Cc1cc(-c2cn(CCO)nc2[C@H]2CNCCO2)on1 ZINC000257254018 190020420 /nfs/dbraw/zinc/02/04/20/190020420.db2.gz KBGISMRAHCBIOI-GFCCVEGCSA-N 0 1 278.312 0.500 40 0 CCABMN CC(=O)N1CCN(CCCc2ccccc2)C[C@@H]1C(N)=O ZINC000257281708 190026353 /nfs/dbraw/zinc/02/63/53/190026353.db2.gz OQPAOBARNINFEJ-OAHLLOKOSA-N 0 1 289.379 0.637 40 0 CCABMN O=C(CN1CCCC1=O)N1CCNC[C@H]1c1ccccc1 ZINC000257303460 190030700 /nfs/dbraw/zinc/03/07/00/190030700.db2.gz SHISPLGPZUAXIE-AWEZNQCLSA-N 0 1 287.363 0.782 40 0 CCABMN COCc1nnc(C2CCN([C@H]3COC[C@H]3O)CC2)o1 ZINC000257313798 190032043 /nfs/dbraw/zinc/03/20/43/190032043.db2.gz UUEIELZHDFPAID-WDEREUQCSA-N 0 1 283.328 0.155 40 0 CCABMN CC(=O)NCc1cnc([C@H]2CCN(c3ncccn3)C2)[nH]1 ZINC000257320006 190033599 /nfs/dbraw/zinc/03/35/99/190033599.db2.gz VUYIKNGVZCRTRY-NSHDSACASA-N 0 1 286.339 0.830 40 0 CCABMN O=C([O-])c1ccc(C[N@@H+]2C[C@H]3NC(=O)CO[C@H]3C2)cc1 ZINC000067896999 304242384 /nfs/dbraw/zinc/24/23/84/304242384.db2.gz KGQJRXBYJSYEKF-NEPJUHHUSA-N 0 1 276.292 0.084 40 0 biogenic,in-vitro CCABMN O=C([O-])c1ccc(C[N@H+]2C[C@H]3NC(=O)CO[C@H]3C2)cc1 ZINC000067896999 304242386 /nfs/dbraw/zinc/24/23/86/304242386.db2.gz KGQJRXBYJSYEKF-NEPJUHHUSA-N 0 1 276.292 0.084 40 0 biogenic,in-vitro CCABMN CN(C)CC(=O)N1CC2(CCN2C(=O)c2ccco2)C1 ZINC000096241274 256831481 /nfs/dbraw/zinc/83/14/81/256831481.db2.gz FSXOMTNAJRQHOR-UHFFFAOYSA-N 0 1 277.324 0.268 40 0 CCABMN CN1C(=O)C2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]2C1=O ZINC000018119709 388791784 /nfs/dbraw/zinc/79/17/84/388791784.db2.gz WJVJWKWNMFUIGX-JQWIXIFHSA-N 0 1 286.287 0.177 40 0 CCABMN O=C(CO)N1CC2(C1)CCN(Cc1ccncc1)C2 ZINC000096202781 389051920 /nfs/dbraw/zinc/05/19/20/389051920.db2.gz BXBYZVVTVHFHBS-UHFFFAOYSA-N 0 1 261.325 0.108 40 0 CCABMN COCCN1CC[C@]12CCN(C(=O)[C@@H]1CCCO1)C2 ZINC000096228659 389054516 /nfs/dbraw/zinc/05/45/16/389054516.db2.gz NSJDGIAJYYFJSQ-JSGCOSHPSA-N 0 1 268.357 0.489 40 0 CCABMN COCCN1C[C@@H]2[C@H](C1)OCCN2Cc1c(C)noc1C ZINC000096246509 389057211 /nfs/dbraw/zinc/05/72/11/389057211.db2.gz IFMWMUYAAZKUNF-CABCVRRESA-N 0 1 295.383 0.823 40 0 CCABMN Cc1cc(=O)[n-]c(NC(=[NH2+])NCCN2CCCCC2)n1 ZINC000009926738 170390937 /nfs/dbraw/zinc/39/09/37/170390937.db2.gz JGODCNYCEYRGSC-UHFFFAOYSA-N 0 1 278.360 0.500 40 0 CCABMN CNC(=O)[C@]1(C)CCCN(Cc2nccn2C)C1 ZINC000072368043 176382975 /nfs/dbraw/zinc/38/29/75/176382975.db2.gz PZRTXAPCVQXNOG-CYBMUJFWSA-N 0 1 250.346 0.768 40 0 CCABMN Cn1ccnc1CN1CC[C@H](c2cc(CCO)n[nH]2)C1 ZINC000072385843 176390556 /nfs/dbraw/zinc/39/05/56/176390556.db2.gz ZGALHFABDPZBGC-NSHDSACASA-N 0 1 275.356 0.668 40 0 CCABMN COCCNc1cc([C@H]2CNCCO2)nc(C)n1 ZINC000072386647 176392247 /nfs/dbraw/zinc/39/22/47/176392247.db2.gz VUYUCMTXHXMJLG-LLVKDONJSA-N 0 1 252.318 0.504 40 0 CCABMN CC(=O)N1CCO[C@H]2CCN(C(=O)c3cc(C)[nH]n3)C[C@@H]21 ZINC000108526533 277000803 /nfs/dbraw/zinc/00/08/03/277000803.db2.gz VHKGAMUIFRZHDX-STQMWFEESA-N 0 1 292.339 0.180 40 0 CCABMN CC(=O)NCc1cc([C@H]2CCC[N@H+]2CC(=O)[O-])ccn1 ZINC000257298152 278124237 /nfs/dbraw/zinc/12/42/37/278124237.db2.gz RKKMSHIBJCTAKU-CYBMUJFWSA-N 0 1 277.324 0.939 40 0 CCABMN CN1CCO[C@@H]2CN(S(=O)(=O)c3ccccc3)C[C@@H]2C1 ZINC000096107927 185099609 /nfs/dbraw/zinc/09/96/09/185099609.db2.gz XPHSVYPLRFXFDJ-GXTWGEPZSA-N 0 1 296.392 0.638 40 0 CCABMN CNC(=O)[C@@H](CC(C)C)N1CCC[C@H]1C(=O)N1CCC1 ZINC000096112961 185101574 /nfs/dbraw/zinc/10/15/74/185101574.db2.gz JQVPHLICINGDQA-QWHCGFSZSA-N 0 1 281.400 0.844 40 0 biogenic,in-vitro CCABMN CN(C)Cc1nnc2n1CCCN(C(=O)c1cnc[nH]1)C2 ZINC000096084749 282150731 /nfs/dbraw/zinc/15/07/31/282150731.db2.gz KRKFRHWXNFHZQW-UHFFFAOYSA-N 0 1 289.343 0.109 40 0 CCABMN COCC(=O)NCC[C@H]1CCCCN1C(=O)c1ccn[nH]1 ZINC000019749044 348069350 /nfs/dbraw/zinc/06/93/50/348069350.db2.gz ZJUVEGYJEPQEOC-LLVKDONJSA-N 0 1 294.355 0.557 40 0 CCABMN COC(=O)COc1ccccc1/C=C1\NC(=O)NC1=O ZINC000016189838 348044337 /nfs/dbraw/zinc/04/43/37/348044337.db2.gz GQDLKCOPJUBLPM-TWGQIWQCSA-N 0 1 276.248 0.419 40 0 CCABMN O[C@@H]1COC[C@@H](NCc2cccn2-c2ccccn2)[C@@H]1O ZINC000585285943 359260990 /nfs/dbraw/zinc/26/09/90/359260990.db2.gz GFJWPNAFWOQIQF-NFAWXSAZSA-N 0 1 289.335 0.083 40 0 CCABMN COCC(=O)N[C@@H]1CN(Cc2sccc2C)C[C@H]1O ZINC000257208800 190012548 /nfs/dbraw/zinc/01/25/48/190012548.db2.gz BNQDPLUZWRTILN-GHMZBOCLSA-N 0 1 284.381 0.364 40 0 CCABMN Cc1n[nH]cc1CN1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1 ZINC000257213490 190012762 /nfs/dbraw/zinc/01/27/62/190012762.db2.gz CHUFHRIGDGJPBC-KBPBESRZSA-N 0 1 294.399 0.816 40 0 CCABMN O=C(CN1CCC[C@@H](Cc2cc[nH]n2)C1)N1CCOCC1 ZINC000257237598 190017668 /nfs/dbraw/zinc/01/76/68/190017668.db2.gz HHEPOCDNLVIJJL-ZDUSSCGKSA-N 0 1 292.383 0.523 40 0 CCABMN Cc1cnccc1CN1CC[C@H]2OCC(=O)N(C)[C@H]2C1 ZINC000257265398 190023272 /nfs/dbraw/zinc/02/32/72/190023272.db2.gz LYMVBEAXEIDSNJ-UONOGXRCSA-N 0 1 275.352 0.822 40 0 CCABMN O=C(CN1CCC2(CC1)OCCC[C@@H]2O)N1CCCC1 ZINC000257272470 190024304 /nfs/dbraw/zinc/02/43/04/190024304.db2.gz NCNXDALNZSFLMT-ZDUSSCGKSA-N 0 1 282.384 0.615 40 0 CCABMN CC(=O)N1CCN(Cc2ncccc2C)C[C@H](C(N)=O)C1 ZINC000257318729 190033219 /nfs/dbraw/zinc/03/32/19/190033219.db2.gz VPDFQJBJTHNFNB-ZDUSSCGKSA-N 0 1 290.367 0.156 40 0 CCABMN CC(C)/C=c1/[nH]c(=O)/c(=C/c2ccccc2)[nH]c1=O ZINC000055301533 388931427 /nfs/dbraw/zinc/93/14/27/388931427.db2.gz LCIIOYPBHIZBOD-UQXQTEIVSA-N 0 1 256.305 0.329 40 0 CCABMN C[C@@H]1CN(C(=O)c2cccc3c2OCCO3)CCN1 ZINC000079440485 388996835 /nfs/dbraw/zinc/99/68/35/388996835.db2.gz KIGGVGXYKILLBM-SNVBAGLBSA-N 0 1 262.309 0.892 40 0 CCABMN CN(C)CC(=O)N1CCc2onc(Cn3cccn3)c2C1 ZINC000096259783 389057791 /nfs/dbraw/zinc/05/77/91/389057791.db2.gz DXWXQVYERHVKNK-UHFFFAOYSA-N 0 1 289.339 0.366 40 0 CCABMN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)CO ZINC000242495498 389202083 /nfs/dbraw/zinc/20/20/83/389202083.db2.gz GFONSLHUPCCHSF-IJLUTSLNSA-N 0 1 289.784 0.930 40 0 CCABMN CCc1nc(C)c(CN2CC[C@H](O)[C@@H](NC(C)=O)CC2)[nH]1 ZINC000257322399 389269319 /nfs/dbraw/zinc/26/93/19/389269319.db2.gz WFVAXUXMOXGUHJ-JSGCOSHPSA-N 0 1 294.399 0.742 40 0 CCABMN C[C@H](NC(=O)OCc1ccccc1)C(=O)N1CCNCC1 ZINC000038580755 174148086 /nfs/dbraw/zinc/14/80/86/174148086.db2.gz UPVXCRJPOABYLO-LBPRGKRZSA-N 0 1 291.351 0.733 40 0 CCABMN CCS(=O)(=O)N1CCN2C[C@H](OCC3CC3)C[C@@H]2C1 ZINC000096055002 185075732 /nfs/dbraw/zinc/07/57/32/185075732.db2.gz HPVBSMKDWJQRSM-CHWSQXEVSA-N 0 1 288.413 0.521 40 0 CCABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CC[N@H+]2Cc2ccncc2)O1 ZINC000096057370 185077192 /nfs/dbraw/zinc/07/71/92/185077192.db2.gz PZUPNNKQKODEHK-MCIONIFRSA-N 0 1 275.352 0.950 40 0 CCABMN CNC(=O)[C@@H]1CC[C@@H]2[C@@H](CCN2Cc2ccncc2)O1 ZINC000096057370 185077194 /nfs/dbraw/zinc/07/71/94/185077194.db2.gz PZUPNNKQKODEHK-MCIONIFRSA-N 0 1 275.352 0.950 40 0 CCABMN CN(C)[C@@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2CCCO[C@H]12 ZINC000096064524 185084791 /nfs/dbraw/zinc/08/47/91/185084791.db2.gz KYRZHBCPFTZMPP-UPJWGTAASA-N 0 1 263.341 0.948 40 0 CCABMN Cn1[nH]c([C@H]2CCCN(S(C)(=O)=O)C2)cc1=O ZINC000100710841 349659234 /nfs/dbraw/zinc/65/92/34/349659234.db2.gz XYONQSBRILWLPN-QMMMGPOBSA-N 0 1 259.331 0.265 40 0 CCABMN CCOC(=O)C(N)=C(O)c1[nH]c(C)c(C(=O)OCC)c1C ZINC000031947343 348129604 /nfs/dbraw/zinc/12/96/04/348129604.db2.gz UMSSHFZUEJHCQM-JTQLQIEISA-N 0 1 296.323 0.881 40 0 CCABMN NC(=O)c1ccc(NC(=O)CSc2c[nH]nn2)cc1 ZINC000059352894 348638017 /nfs/dbraw/zinc/63/80/17/348638017.db2.gz CPXGDQCBTGXVPL-UHFFFAOYSA-N 0 1 277.309 0.634 40 0 CCABMN CC(C)C(=O)N[C@@H]1[C@H]2CN(Cc3cnn(C)c3)C[C@H]21 ZINC000107253862 186164342 /nfs/dbraw/zinc/16/43/42/186164342.db2.gz FBETWPZDFUQYPO-ITGUQSILSA-N 0 1 262.357 0.623 40 0 CCABMN CCc1nc(CN2CCN(C[C@H](C)OC)CC2)no1 ZINC000182343278 351358609 /nfs/dbraw/zinc/35/86/09/351358609.db2.gz BZJRCWJYDPOULJ-NSHDSACASA-N 0 1 268.361 0.785 40 0 CCABMN CCOC[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217981637 351952376 /nfs/dbraw/zinc/95/23/76/351952376.db2.gz GRLWOETWXVVROK-RYUDHWBXSA-N 0 1 255.339 0.967 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@H](N)[C@@H]1c1ccc(OC)cc1 ZINC000218089209 351953949 /nfs/dbraw/zinc/95/39/49/351953949.db2.gz VQAXZCGZMYPFEV-QJPTWQEYSA-N 0 1 255.339 0.923 40 0 CCABMN CS(=O)(=O)[C@H]1[C@H](N)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218138012 351955102 /nfs/dbraw/zinc/95/51/02/351955102.db2.gz WUYKPGAIHJVSNS-HBNTYKKESA-N 0 1 255.295 0.253 40 0 CCABMN CN(c1cnccn1)[C@@H]1CC[C@@H]2C[N@@H+](CC(=O)[O-])C[C@H]12 ZINC000257265448 352551809 /nfs/dbraw/zinc/55/18/09/352551809.db2.gz LYSAAUXTAYZSTM-GRYCIOLGSA-N 0 1 276.340 0.708 40 0 CCABMN CCNc1nc(NCCN2CCOCC2)cc(C2CC2)n1 ZINC000329042591 202164292 /nfs/dbraw/zinc/16/42/92/202164292.db2.gz SOQQIBLARNSOHO-UHFFFAOYSA-N 0 1 291.399 0.374 40 0 CCABMN Cc1cccc(OC[C@]2(O)CC[N@@H+](CC(=O)[O-])C2)c1 ZINC000585268872 359255072 /nfs/dbraw/zinc/25/50/72/359255072.db2.gz BYKOXFVITVRQSP-AWEZNQCLSA-N 0 1 265.309 0.895 40 0 CCABMN Cc1nc[nH]c1CN1CC[C@H](O)[C@@H](NC(=O)C(C)C)CC1 ZINC000257293627 190028759 /nfs/dbraw/zinc/02/87/59/190028759.db2.gz QQLBYGSJZZXAMB-JSGCOSHPSA-N 0 1 294.399 0.816 40 0 CCABMN CN(C)CC(=O)N1CCOC[C@H](Cc2ccccn2)C1 ZINC000257329794 190034510 /nfs/dbraw/zinc/03/45/10/190034510.db2.gz XLOMHUSWXDHNKA-CYBMUJFWSA-N 0 1 277.368 0.661 40 0 CCABMN COC[C@@H]1Cn2nccc2CN(C[C@H]2CCOC2)C1 ZINC000107210504 285312741 /nfs/dbraw/zinc/31/27/41/285312741.db2.gz OSTVAZKKONMAIS-OLZOCXBDSA-N 0 1 265.357 0.998 40 0 CCABMN CCN1CCn2cc(CNC(=O)c3cnn(C)c3)nc2C1 ZINC000096197449 389050654 /nfs/dbraw/zinc/05/06/54/389050654.db2.gz IUTFXZYIWGTZHF-UHFFFAOYSA-N 0 1 288.355 0.382 40 0 CCABMN CCN1CCNC(=O)C12CCN(Cc1ccncc1)CC2 ZINC000096230150 389055212 /nfs/dbraw/zinc/05/52/12/389055212.db2.gz FRLSIEUWEVFLTE-UHFFFAOYSA-N 0 1 288.395 0.868 40 0 CCABMN CO[C@@H]1C[C@H]2CN(C(=O)c3cnc(C)cn3)CCN2C1 ZINC000096249528 389057173 /nfs/dbraw/zinc/05/71/73/389057173.db2.gz GBKMQTVVSKTGIL-NWDGAFQWSA-N 0 1 276.340 0.330 40 0 CCABMN CN1CC[N@H+](C)C[C@H]1c1nnc2ccc(C(=O)[O-])cn21 ZINC000105036536 389085433 /nfs/dbraw/zinc/08/54/33/389085433.db2.gz GPFLWCSBOMWMNR-JTQLQIEISA-N 0 1 275.312 0.346 40 0 CCABMN CN1CC[N@@H+](C)C[C@H]1c1nnc2ccc(C(=O)[O-])cn21 ZINC000105036536 389085435 /nfs/dbraw/zinc/08/54/35/389085435.db2.gz GPFLWCSBOMWMNR-JTQLQIEISA-N 0 1 275.312 0.346 40 0 CCABMN CN(C)CC(=O)N1CCOC[C@@H](Cc2ccccn2)C1 ZINC000257329795 389269113 /nfs/dbraw/zinc/26/91/13/389269113.db2.gz XLOMHUSWXDHNKA-ZDUSSCGKSA-N 0 1 277.368 0.661 40 0 CCABMN O=c1c2c([nH]c3nnnn31)CCN(Cc1ccccc1)C2 ZINC000013483376 285380298 /nfs/dbraw/zinc/38/02/98/285380298.db2.gz BRXSFBMRTSRURS-UHFFFAOYSA-N 0 1 282.307 0.783 40 0 CCABMN COc1cc(/C=C2/NC(=O)NC2=O)cc2c1OCO2 ZINC000006421650 286190409 /nfs/dbraw/zinc/19/04/09/286190409.db2.gz BEFDWVABYOHXCJ-FARCUNLSSA-N 0 1 262.221 0.604 40 0 CCABMN Cc1nc([C@@H]2CCCN(C(=O)CN(C)C)C2)no1 ZINC000072357383 176376408 /nfs/dbraw/zinc/37/64/08/176376408.db2.gz TZWPADPHDKAFNH-SNVBAGLBSA-N 0 1 252.318 0.646 40 0 CCABMN COCCNc1cc([C@@H]2CNCCO2)nc(C)n1 ZINC000072386646 176392295 /nfs/dbraw/zinc/39/22/95/176392295.db2.gz VUYUCMTXHXMJLG-NSHDSACASA-N 0 1 252.318 0.504 40 0 CCABMN Cn1nccc1C(=O)N1CCC[C@@H]1c1[nH]ncc1C(N)=O ZINC000072388639 176393178 /nfs/dbraw/zinc/39/31/78/176393178.db2.gz IWHUUOAJAIYHLB-SECBINFHSA-N 0 1 288.311 0.219 40 0 CCABMN CC(=O)N[C@@H]1CCCC[C@H]1[N@@H+](CC(=O)[O-])C1CC1 ZINC000079405177 278141004 /nfs/dbraw/zinc/14/10/04/278141004.db2.gz GGNLZSJAXLXQDL-VXGBXAGGSA-N 0 1 254.330 0.983 40 0 CCABMN CC(=O)N[C@@H]1C[N@@H+](Cc2ccccc2C(=O)[O-])C[C@H]1O ZINC000257218609 278150563 /nfs/dbraw/zinc/15/05/63/278150563.db2.gz DDUFHXWPJGTSBC-CHWSQXEVSA-N 0 1 278.308 0.066 40 0 CCABMN C[C@]1(C(=O)NC2Cc3ccccc3C2)CNCCO1 ZINC000257291878 280147437 /nfs/dbraw/zinc/14/74/37/280147437.db2.gz QJAHFASWHZUGPA-OAHLLOKOSA-N 0 1 260.337 0.649 40 0 CCABMN NC(=O)c1ccc(N2C(=O)C[C@@H](NC3CC3)C2=O)cc1 ZINC000095951898 185040302 /nfs/dbraw/zinc/04/03/02/185040302.db2.gz GCSCRQSTFZDESK-LLVKDONJSA-N 0 1 273.292 0.169 40 0 CCABMN OCCN1Cc2n[nH]c(COc3cccnc3)c2C1 ZINC000096086711 185093939 /nfs/dbraw/zinc/09/39/39/185093939.db2.gz LFHGMXRXHKGHAI-UHFFFAOYSA-N 0 1 260.297 0.692 40 0 CCABMN COCCN1C[C@@H]2[C@H](C1)OCCN2c1cnccn1 ZINC000096054477 349616897 /nfs/dbraw/zinc/61/68/97/349616897.db2.gz XQGQTHVPTCXGCX-NEPJUHHUSA-N 0 1 264.329 0.012 40 0 CCABMN COCCC(=O)N1CC[C@H](c2cc(=O)n(C)[nH]2)C1 ZINC000100674354 349659373 /nfs/dbraw/zinc/65/93/73/349659373.db2.gz VCXIXOPDANLCSJ-VIFPVBQESA-N 0 1 253.302 0.478 40 0 CCABMN CC1(C)[C@@H]2CC[C@@]1(C(=O)N1CCNCC1)C(=O)C2 ZINC000085385729 179046567 /nfs/dbraw/zinc/04/65/67/179046567.db2.gz JABAOMYJRWSLEM-YGRLFVJLSA-N 0 1 250.342 0.814 40 0 CCABMN CC(C)OC[C@H](O)CN1CCN(c2ccccn2)CC1 ZINC000001469607 347955786 /nfs/dbraw/zinc/95/57/86/347955786.db2.gz NWIIALRHJLBOBS-CQSZACIVSA-N 0 1 279.384 0.990 40 0 CCABMN CC(C)/C=c1/[nH]c(=O)/c(=C/c2ccccc2Cl)[nH]c1=O ZINC000005632705 348002711 /nfs/dbraw/zinc/00/27/11/348002711.db2.gz JZNYRDPNJNEPSR-GUFPOKFQSA-N 0 1 290.750 0.982 40 0 CCABMN Cc1cccc(OC[C@H](O)CN2CCN(C)CC2)c1 ZINC000022030817 348081206 /nfs/dbraw/zinc/08/12/06/348081206.db2.gz GVOMHSSSQVZTOK-CQSZACIVSA-N 0 1 264.369 0.982 40 0 CCABMN CCNC(=O)c1cc(N)ccc1N1CCN(C)CC1 ZINC000225486750 352006937 /nfs/dbraw/zinc/00/69/37/352006937.db2.gz OTPBMAVECCTAGE-UHFFFAOYSA-N 0 1 262.357 0.770 40 0 CCABMN O=C(COCC[C@H]1CNCc2ccnn21)N1CCCC1 ZINC000306138881 354172990 /nfs/dbraw/zinc/17/29/90/354172990.db2.gz SJYJCZCIYXSFMM-ZDUSSCGKSA-N 0 1 278.356 0.557 40 0 CCABMN CN1C[C@H](CO)CC12CN(C(=O)C1CCSCC1)C2 ZINC000585093940 359246406 /nfs/dbraw/zinc/24/64/06/359246406.db2.gz RFQPOBWFVLSJLN-LLVKDONJSA-N 0 1 284.425 0.655 40 0 CCABMN O=C(NCc1nc2cc(Cl)ccc2[nH]1)[C@@H]1CNCCO1 ZINC000257286552 190026831 /nfs/dbraw/zinc/02/68/31/190026831.db2.gz PLZRGMAZFFXBOO-NSHDSACASA-N 0 1 294.742 0.821 40 0 CCABMN NC(=O)Cn1cc(/C=C2/NC(=O)NC2=O)c2ccccc21 ZINC000004931722 184532342 /nfs/dbraw/zinc/53/23/42/184532342.db2.gz OVTOESLLRQJTSX-BJMVGYQFSA-N 0 1 284.275 0.307 40 0 CCABMN O[C@@H]1C=C2CCN3Cc4cc5c(cc4[C@@H]([C@@H]23)[C@H]1O)OCO5 ZINC000000586000 285308723 /nfs/dbraw/zinc/30/87/23/285308723.db2.gz XGVJWXAYKUHDOO-CAPXZKIUSA-N 0 1 287.315 0.749 40 0 biogenic,in-vitro CCABMN O=C1N=C(Nc2nc3cc(Cl)ccc3[nH]2)NC1=O ZINC000005159175 388762345 /nfs/dbraw/zinc/76/23/45/388762345.db2.gz URZAOODPULOJSQ-UHFFFAOYSA-N 0 1 263.644 0.641 40 0 CCABMN NNc1nc2c(c(=O)[n-]1)C[N@H+](Cc1ccccc1)CC2 ZINC000072415030 388962645 /nfs/dbraw/zinc/96/26/45/388962645.db2.gz MCIZBBWXQCOSQJ-UHFFFAOYSA-N 0 1 271.324 0.614 40 0 CCABMN NNc1nc2c(c(=O)[n-]1)C[N@@H+](Cc1ccccc1)CC2 ZINC000072415030 388962648 /nfs/dbraw/zinc/96/26/48/388962648.db2.gz MCIZBBWXQCOSQJ-UHFFFAOYSA-N 0 1 271.324 0.614 40 0 CCABMN CN(C)Cc1cnc2n1CCN(C(=O)[C@H]1CCCO1)CC2 ZINC000096196821 389050562 /nfs/dbraw/zinc/05/05/62/389050562.db2.gz ZRXMJEBHFPECOL-CYBMUJFWSA-N 0 1 292.383 0.508 40 0 CCABMN CCS(=O)(=O)[C@H](CO)[C@H](N)c1ccccc1C ZINC000096525255 389064676 /nfs/dbraw/zinc/06/46/76/389064676.db2.gz GIVJOZGVHNWQCA-VXGBXAGGSA-N 0 1 257.355 0.790 40 0 CCABMN CN(C)C(=O)[C@@H]1CN(c2ccc(F)cc2)CCN1 ZINC000205705653 389130058 /nfs/dbraw/zinc/13/00/58/389130058.db2.gz AVPCDQUVZDERMG-LBPRGKRZSA-N 0 1 251.305 0.692 40 0 CCABMN Cc1nc([C@@H]2CCCCN2C(=O)CN(C)C)no1 ZINC000072357387 176376369 /nfs/dbraw/zinc/37/63/69/176376369.db2.gz CPJXYLCJEMKDLR-JTQLQIEISA-N 0 1 252.318 0.993 40 0 CCABMN CSC1=N[C@@]2(NC(=N)N1)c1ccccc1N(C)C2=O ZINC000020799758 278126636 /nfs/dbraw/zinc/12/66/36/278126636.db2.gz CMQYQCZSYOBDQL-LBPRGKRZSA-N 0 1 275.337 0.453 40 0 CCABMN C[C@H]1N(C)C(=O)COC12CCN(Cc1cnn(C)c1)CC2 ZINC000096062224 185082890 /nfs/dbraw/zinc/08/28/90/185082890.db2.gz BTIFJDAUOAWEJC-GFCCVEGCSA-N 0 1 292.383 0.632 40 0 CCABMN O=C([O-])[C@@H]1C[C@@H]2CCCC[C@H]2[N@H+]1CCn1cncn1 ZINC000261588711 137010781 /nfs/dbraw/zinc/01/07/81/137010781.db2.gz KHQBXIZPAPAXHU-TUAOUCFPSA-N 0 1 264.329 0.996 40 0 CCABMN [NH3+][C@@H](CCCCNCC(=O)c1ccco1)C(=O)[O-] ZINC000002564746 347968590 /nfs/dbraw/zinc/96/85/90/347968590.db2.gz YQHPCDPFXQXCMV-VIFPVBQESA-N 0 1 254.286 0.634 40 0 endogenous,in-man CCABMN CCNC(=O)c1ccc(N2CCN(C)CC2)c(N)c1 ZINC000213302270 351931993 /nfs/dbraw/zinc/93/19/93/351931993.db2.gz XYDPUFWNYXCAMY-UHFFFAOYSA-N 0 1 262.357 0.770 40 0 CCABMN CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(N)CO ZINC000218545162 351959794 /nfs/dbraw/zinc/95/97/94/351959794.db2.gz HRSUERBBNBWIPD-SRVKXCTJSA-N 0 1 273.329 0.416 40 0 CCABMN CC(=O)N1CCC([N@H+]2CCC[C@H](C(=O)[O-])C2)CC1 ZINC000228910680 352086680 /nfs/dbraw/zinc/08/66/80/352086680.db2.gz HXHCASQIWDNDKA-NSHDSACASA-N 0 1 254.330 0.794 40 0 CCABMN O=C(C[C@@H]1CNCc2ccnn21)NCC1CCOCC1 ZINC000247855363 352426927 /nfs/dbraw/zinc/42/69/27/352426927.db2.gz KIZHEJYENWUYLO-CYBMUJFWSA-N 0 1 278.356 0.460 40 0 CCABMN COc1cccc(C(=O)N2CC3(C2)C[C@H](CO)CN3C)c1 ZINC000585093841 359246794 /nfs/dbraw/zinc/24/67/94/359246794.db2.gz IOUUGBYCPWUJFV-LBPRGKRZSA-N 0 1 290.363 0.834 40 0 CCABMN O=C(NCCC1=CNC(=O)N[C@H]1O)Nc1ccccc1 ZINC000225222054 189745697 /nfs/dbraw/zinc/74/56/97/189745697.db2.gz KDCQBIIXXYPVRG-NSHDSACASA-N 0 1 276.296 0.918 40 0 CCABMN C[NH+](C)C[C@@]1(O)CCCN(C(=O)c2cncc([O-])c2)CC1 ZINC000257237824 190017712 /nfs/dbraw/zinc/01/77/12/190017712.db2.gz HIIHRMPOWVYITL-OAHLLOKOSA-N 0 1 293.367 0.706 40 0 CCABMN CNC(=O)c1c[nH]nc1[C@@H]1CCN(Cc2cnn(C)c2)C1 ZINC000257269272 190024046 /nfs/dbraw/zinc/02/40/46/190024046.db2.gz MPHLECZOXIETPO-LLVKDONJSA-N 0 1 288.355 0.492 40 0 CCABMN CO[C@@H]1CC[C@@H](NC(=O)c2cccc(F)c2O)[C@H]1O ZINC000257318586 190033717 /nfs/dbraw/zinc/03/37/17/190033717.db2.gz VOOYNYQZOCZXQI-CKYFFXLPSA-N 0 1 269.272 0.799 40 0 CCABMN O=C([O-])c1ccc(C[N@@H+]2CCN3C(=O)NC[C@H]3C2)cc1 ZINC000085436131 304242022 /nfs/dbraw/zinc/24/20/22/304242022.db2.gz PQIOPECILGKYGM-LBPRGKRZSA-N 0 1 275.308 0.594 40 0 biogenic,in-vitro CCABMN O=C([O-])c1ccc(C[N@H+]2CCN3C(=O)NC[C@H]3C2)cc1 ZINC000085436131 304242024 /nfs/dbraw/zinc/24/20/24/304242024.db2.gz PQIOPECILGKYGM-LBPRGKRZSA-N 0 1 275.308 0.594 40 0 biogenic,in-vitro CCABMN COC[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217992853 285326563 /nfs/dbraw/zinc/32/65/63/285326563.db2.gz DDMIICYJTBOEHX-NEPJUHHUSA-N 0 1 255.339 0.885 40 0 CCABMN CC(=O)N(C[C@@H]1CCCC[N@H+]1CC(=O)[O-])C1CC1 ZINC000079418395 388996955 /nfs/dbraw/zinc/99/69/55/388996955.db2.gz WRMPYQAOVHVOJH-LBPRGKRZSA-N 0 1 254.330 0.936 40 0 CCABMN CCN(CC)Cc1cn2c(n1)CN(S(C)(=O)=O)CC2 ZINC000096197197 389049919 /nfs/dbraw/zinc/04/99/19/389049919.db2.gz MOJPAGQWBYLCMS-UHFFFAOYSA-N 0 1 286.401 0.500 40 0 CCABMN O=C1COC2(CCN(Cc3ccoc3)CC2)CN1 ZINC000096201321 389051030 /nfs/dbraw/zinc/05/10/30/389051030.db2.gz GFSUBOVKROVYCX-UHFFFAOYSA-N 0 1 250.298 0.761 40 0 CCABMN CC(=O)N1C[C@H]2CCCN(Cc3cnn(C)c3)[C@H]2C1 ZINC000096246249 389056464 /nfs/dbraw/zinc/05/64/64/389056464.db2.gz SHMLJXGVRWPNEW-KGLIPLIRSA-N 0 1 262.357 0.863 40 0 CCABMN CN(C)C(=O)CN1C[C@@H]2C(=O)N(c3ccsc3)C[C@@H]2C1 ZINC000096245213 389056557 /nfs/dbraw/zinc/05/65/57/389056557.db2.gz NFCQTAYCRCTUFZ-JQWIXIFHSA-N 0 1 293.392 0.731 40 0 CCABMN C[C@@]1(C(N)=O)C[N@H+](Cc2ccccc2C(=O)[O-])CCO1 ZINC000257337224 389269842 /nfs/dbraw/zinc/26/98/42/389269842.db2.gz YRYALFQNZSGIPY-AWEZNQCLSA-N 0 1 278.308 0.461 40 0 CCABMN C[C@@]1(C(N)=O)C[N@@H+](Cc2ccccc2C(=O)[O-])CCO1 ZINC000257337224 389269844 /nfs/dbraw/zinc/26/98/44/389269844.db2.gz YRYALFQNZSGIPY-AWEZNQCLSA-N 0 1 278.308 0.461 40 0 CCABMN CCOC[C@]12CCCO[C@H]1CCN(C(=O)CN(C)C)C2 ZINC000096039437 286181598 /nfs/dbraw/zinc/18/15/98/286181598.db2.gz HSAVIPQNBWKMQR-DZGCQCFKSA-N 0 1 284.400 0.982 40 0 CCABMN CCN1CCN([C@@H](C)C(=O)Nc2cc(C)on2)CC1 ZINC000022585939 171393095 /nfs/dbraw/zinc/39/30/95/171393095.db2.gz HJMGKEKERTXETL-NSHDSACASA-N 0 1 266.345 0.948 40 0 CCABMN C[NH+]1CCN(NC(=O)[C@H]2[C@@H]3C=C[C@@H](CC3)[C@@H]2C(=O)[O-])CC1 ZINC000035898198 290048507 /nfs/dbraw/zinc/04/85/07/290048507.db2.gz YGPRXDQZUXRSHD-VOAKCMCISA-N 0 1 293.367 0.178 40 0 CCABMN