smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(=O)NC[C@@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005097791 170065810 /nfs/dbraw/zinc/06/58/10/170065810.db2.gz ZZDAMRNIRQISEN-AWEZNQCLSA-N 0 3 263.385 1.882 50 10 CDCAHN O=C1N=C(N2CCNCC2)S/C1=C\c1ccc(O)cc1 ZINC000008804416 296355013 /nfs/dbraw/zinc/35/50/13/296355013.db2.gz JSPYWEHJFSGTMB-XFXZXTDPSA-N 0 3 289.360 1.268 50 10 CDCAHN COc1cccc(CN(C)C[C@@H](C)N2CCOCC2)c1O ZINC000065405139 357537735 /nfs/dbraw/zinc/53/77/35/357537735.db2.gz CVWDUUVIHOTILN-CYBMUJFWSA-N 0 3 294.395 1.553 50 10 CDCAHN COc1cccc(C[N@H+](C)C[C@@H](C)N2CCOCC2)c1[O-] ZINC000065405139 357537740 /nfs/dbraw/zinc/53/77/40/357537740.db2.gz CVWDUUVIHOTILN-CYBMUJFWSA-N 0 3 294.395 1.553 50 10 CDCAHN COc1cccc(C[N@@H+](C)C[C@@H](C)N2CCOCC2)c1[O-] ZINC000065405139 357537745 /nfs/dbraw/zinc/53/77/45/357537745.db2.gz CVWDUUVIHOTILN-CYBMUJFWSA-N 0 3 294.395 1.553 50 10 CDCAHN N=C1Nc2nc3ccccc3n2[C@@H](c2ccccc2O)N1 ZINC000000530931 274943282 /nfs/dbraw/zinc/94/32/82/274943282.db2.gz IOMOCKOZFKEAHD-ZDUSSCGKSA-N 0 3 279.303 1.838 50 10 CDCAHN CN(C)c1ccc([C@H](CNC(=O)C2CC2)N(C)C)cc1 ZINC000005097684 170065646 /nfs/dbraw/zinc/06/56/46/170065646.db2.gz HQURJJBAKOLQOB-HNNXBMFYSA-N 0 3 275.396 1.882 50 10 CDCAHN CCC(=O)NC[C@H](c1ccc(N(C)C)cc1)N(C)C ZINC000005097793 170065743 /nfs/dbraw/zinc/06/57/43/170065743.db2.gz ZZDAMRNIRQISEN-CQSZACIVSA-N 0 3 263.385 1.882 50 10 CDCAHN CNC(=O)C1CC[NH+](Cc2cc(C)c(C)cc2[O-])CC1 ZINC000012942845 366046842 /nfs/dbraw/zinc/04/68/42/366046842.db2.gz VUYSNFRQDUDVOZ-UHFFFAOYSA-N 0 3 276.380 1.967 50 10 CDCAHN CC[NH+](CC)CCOC(=O)c1ccc([O-])c(O)c1 ZINC000002826690 367131057 /nfs/dbraw/zinc/13/10/57/367131057.db2.gz LLLCAAYKDZHGMM-UHFFFAOYSA-N 0 3 253.298 1.596 50 10 CDCAHN Oc1ccc(C[C@H]2NCCc3cc(O)c(O)cc32)cc1O ZINC000000056584 275060848 /nfs/dbraw/zinc/06/08/48/275060848.db2.gz ABXZOXDTHTTZJW-GFCCVEGCSA-N 0 3 287.315 1.939 50 10 endogenous,in-man CDCAHN C[C@H](Cn1cccn1)NCc1ccc2c(c1)CCO2 ZINC000037363569 393008598 /nfs/dbraw/zinc/00/85/98/393008598.db2.gz BKKICRPGVCXQLT-GFCCVEGCSA-N 0 3 257.337 1.996 50 10 CDCAHN CN1CC[NH+](Cc2cc(-c3ncccn3)ccc2[O-])CC1 ZINC000019771054 374786381 /nfs/dbraw/zinc/78/63/81/374786381.db2.gz FOMBIOZBYVJKRE-UHFFFAOYSA-N 0 3 284.363 1.597 50 10 CDCAHN O=C1N=C(N2CC[NH2+]CC2)S/C1=C\c1ccccc1[O-] ZINC000168964994 346437340 /nfs/dbraw/zinc/43/73/40/346437340.db2.gz HRIKONFIRGJEKS-XFXZXTDPSA-N 0 3 289.360 1.268 50 10 CDCAHN CCOc1cccc(CN2CCN(C)[C@H](CCO)C2)c1O ZINC000022853590 356623507 /nfs/dbraw/zinc/62/35/07/356623507.db2.gz RQCVDUCGOYMAFF-CQSZACIVSA-N 0 3 294.395 1.289 50 10 CDCAHN CNC(=O)C1CC[NH+](Cc2cc3c(cc2[O-])CCC3)CC1 ZINC000012942854 366046899 /nfs/dbraw/zinc/04/68/99/366046899.db2.gz PDLSOFVXERBPKL-UHFFFAOYSA-N 0 3 288.391 1.839 50 10 CDCAHN COc1cccc(C[NH2+]CCN2CCCC2)c1[O-] ZINC000020126845 171012484 /nfs/dbraw/zinc/01/24/84/171012484.db2.gz NKQQQKCGZDABTE-UHFFFAOYSA-N 0 3 250.342 1.586 50 10 CDCAHN CN1C(=O)C(=CNc2ccccc2)C(=O)N(C)C1=O ZINC000006413617 170199389 /nfs/dbraw/zinc/19/93/89/170199389.db2.gz WPCVHHSAEDIHHW-UHFFFAOYSA-N 0 3 259.265 1.033 50 10 CDCAHN CCOc1cccc(CN2CCC[C@@H](O)C2)c1O ZINC000023281634 521338114 /nfs/dbraw/zinc/33/81/14/521338114.db2.gz KHHCQQGUJFYPMT-GFCCVEGCSA-N 0 3 251.326 1.748 50 10 CDCAHN CCOc1cccc(C[N@@H+]2CCC[C@@H](O)C2)c1[O-] ZINC000023281634 521338119 /nfs/dbraw/zinc/33/81/19/521338119.db2.gz KHHCQQGUJFYPMT-GFCCVEGCSA-N 0 3 251.326 1.748 50 10 CDCAHN CCOc1cccc(C[N@H+]2CCC[C@@H](O)C2)c1[O-] ZINC000023281634 521338129 /nfs/dbraw/zinc/33/81/29/521338129.db2.gz KHHCQQGUJFYPMT-GFCCVEGCSA-N 0 3 251.326 1.748 50 10 CDCAHN Cc1cc([O-])c(C[NH+]2CCC(C(N)=O)CC2)cc1C ZINC000009254055 170368552 /nfs/dbraw/zinc/36/85/52/170368552.db2.gz ARUSBLOVCDTALL-UHFFFAOYSA-N 0 3 262.353 1.706 50 10 CDCAHN O=C1N=C(N2CCNCC2)S/C1=C\c1ccc(F)cc1 ZINC000056979767 375391149 /nfs/dbraw/zinc/39/11/49/375391149.db2.gz RQLKGVYKNOZCIS-XFXZXTDPSA-N 0 3 291.351 1.701 50 10 CDCAHN Oc1cc2c(cc1CN1CCC3(CC1)OCCO3)OCO2 ZINC000026609494 356696398 /nfs/dbraw/zinc/69/63/98/356696398.db2.gz FFHCRBCANTXJLM-UHFFFAOYSA-N 0 3 293.319 1.460 50 10 CDCAHN CCOc1cccc(C[N@@H+]2CCC[C@@H](CO)C2)c1[O-] ZINC000023282095 521337836 /nfs/dbraw/zinc/33/78/36/521337836.db2.gz FLWKFPAPRRYOIX-GFCCVEGCSA-N 0 3 265.353 1.995 50 10 CDCAHN CCOc1cccc(C[N@H+]2CCC[C@@H](CO)C2)c1[O-] ZINC000023282095 521337840 /nfs/dbraw/zinc/33/78/40/521337840.db2.gz FLWKFPAPRRYOIX-GFCCVEGCSA-N 0 3 265.353 1.995 50 10 CDCAHN CCN1CCN(Cc2ccc(OC)cc2O)CC1 ZINC000022586694 171393159 /nfs/dbraw/zinc/39/31/59/171393159.db2.gz VURHWOQDSWMGPT-UHFFFAOYSA-N 0 3 250.342 1.538 50 10 CDCAHN CC[C@@H]([NH2+]C1CCN(CC(N)=O)CC1)c1ccccc1[O-] ZINC000037140438 363469174 /nfs/dbraw/zinc/46/91/74/363469174.db2.gz KJQKVUIHKXJGHZ-CQSZACIVSA-N 0 3 291.395 1.383 50 10 CDCAHN O=C(CCN1CCCC1)C(=O)CCN1CCCC1 ZINC000002518807 355972636 /nfs/dbraw/zinc/97/26/36/355972636.db2.gz ZJPVDHKLHFRQHC-UHFFFAOYSA-N 0 3 252.358 1.096 50 10 CDCAHN CN(C)CCC[NH2+]Cc1cc(-c2cncnc2)ccc1[O-] ZINC000011996298 921302522 /nfs/dbraw/zinc/30/25/22/921302522.db2.gz XLVQZKQXNWQMCU-UHFFFAOYSA-N 0 3 286.379 1.891 50 10 CDCAHN CCOc1ccc([O-])c(C[N@@H+]2CCC[C@@H](C(N)=O)C2)c1 ZINC000095430319 374932429 /nfs/dbraw/zinc/93/24/29/374932429.db2.gz QIWWXGWQAZULRU-LLVKDONJSA-N 0 3 278.352 1.488 50 10 CDCAHN CCOc1ccc([O-])c(C[N@H+]2CCC[C@@H](C(N)=O)C2)c1 ZINC000095430319 374932431 /nfs/dbraw/zinc/93/24/31/374932431.db2.gz QIWWXGWQAZULRU-LLVKDONJSA-N 0 3 278.352 1.488 50 10 CDCAHN CC[N@H+](CCN1CCOCC1)Cc1cc(C)ccc1[O-] ZINC000065376377 357533033 /nfs/dbraw/zinc/53/30/33/357533033.db2.gz SXRMZUVGBXFLNE-UHFFFAOYSA-N 0 3 278.396 1.855 50 10 CDCAHN CC[N@@H+](CCN1CCOCC1)Cc1cc(C)ccc1[O-] ZINC000065376377 357533037 /nfs/dbraw/zinc/53/30/37/357533037.db2.gz SXRMZUVGBXFLNE-UHFFFAOYSA-N 0 3 278.396 1.855 50 10 CDCAHN CC[C@@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000025436862 359369416 /nfs/dbraw/zinc/36/94/16/359369416.db2.gz NIPSVEWNRZGBNA-CQSZACIVSA-N 0 3 264.369 1.588 50 10 CDCAHN Cc1ccc(/C=C2/SC(N3CCNCC3)=NC2=O)cc1 ZINC000033286973 292040190 /nfs/dbraw/zinc/04/01/90/292040190.db2.gz DYZMYZLVIJRVPU-JLHYYAGUSA-N 0 3 287.388 1.871 50 10 CDCAHN CN(C)c1ccc([C@@H](CNC(=O)C2CC2)N(C)C)cc1 ZINC000005097683 170065686 /nfs/dbraw/zinc/06/56/86/170065686.db2.gz HQURJJBAKOLQOB-OAHLLOKOSA-N 0 3 275.396 1.882 50 10 CDCAHN NC(=O)CCNCc1ccc(N2CCCCC2)cc1 ZINC000036746875 362911501 /nfs/dbraw/zinc/91/15/01/362911501.db2.gz IDEZFNNGGZGQJC-UHFFFAOYSA-N 0 3 261.369 1.642 50 10 CDCAHN [O-]c1ccc(Br)cc1CN1CC[NH2+]CC1 ZINC000022867087 356622869 /nfs/dbraw/zinc/62/28/69/356622869.db2.gz OZZSNFLVYHBCOL-UHFFFAOYSA-N 0 3 271.158 1.560 50 10 CDCAHN CCOCc1cc(CN[C@H](C)CC(N)=O)ccc1OC ZINC000089987037 367004005 /nfs/dbraw/zinc/00/40/05/367004005.db2.gz CLHIJFCTEQKVCZ-LLVKDONJSA-N 0 3 280.368 1.585 50 10 CDCAHN C[C@@H]1CC[NH2+][C@H](C)[C@H]1NC(=O)c1cc([O-])cs1 ZINC000585136479 342216056 /nfs/dbraw/zinc/21/60/56/342216056.db2.gz HXLVZTJKXZMHIT-XLDPMVHQSA-N 0 3 254.355 1.570 50 10 CDCAHN CC(=O)NCC[NH2+]Cc1cc(Cl)cc(C)c1[O-] ZINC000119611411 482479599 /nfs/dbraw/zinc/47/95/99/482479599.db2.gz ZGQPJSQQFAYDOT-UHFFFAOYSA-N 0 3 256.733 1.580 50 10 CDCAHN CN(C)c1ccc(CNCCCS(C)(=O)=O)cc1 ZINC000038046989 174055839 /nfs/dbraw/zinc/05/58/39/174055839.db2.gz CKNXNBSNLWRJBA-UHFFFAOYSA-N 0 3 270.398 1.277 50 10 CDCAHN CCc1nnc2n1C[C@@H](NCc1ccc3c(c1)CCO3)CC2 ZINC000097199555 358187696 /nfs/dbraw/zinc/18/76/96/358187696.db2.gz LNBCLSOUIJSPKG-AWEZNQCLSA-N 0 3 298.390 1.880 50 10 CDCAHN CCOc1cccc(CN2CCC(O)CC2)c1O ZINC000023281799 521335767 /nfs/dbraw/zinc/33/57/67/521335767.db2.gz VPSLJXNBULJMEX-UHFFFAOYSA-N 0 3 251.326 1.748 50 10 CDCAHN CCc1nnc2n1C[C@H](NCc1ccc3c(c1)CCO3)CC2 ZINC000097199554 358187854 /nfs/dbraw/zinc/18/78/54/358187854.db2.gz LNBCLSOUIJSPKG-CQSZACIVSA-N 0 3 298.390 1.880 50 10 CDCAHN CCOc1cccc(C[NH2+]CCN2CCCC2)c1[O-] ZINC000020126842 171012359 /nfs/dbraw/zinc/01/23/59/171012359.db2.gz GVDHVENMAPJDMO-UHFFFAOYSA-N 0 3 264.369 1.976 50 10 CDCAHN CCOc1cccc(CN2CCN(C)CC2)c1O ZINC000022586649 171393234 /nfs/dbraw/zinc/39/32/34/171393234.db2.gz CMIXWPFSCOLTHQ-UHFFFAOYSA-N 0 3 250.342 1.538 50 10 CDCAHN O=C1c2ccccc2C(=O)c2c1cccc2N1CCNCC1 ZINC000004244932 275031508 /nfs/dbraw/zinc/03/15/08/275031508.db2.gz YOYNYOUTTSGHLA-UHFFFAOYSA-N 0 3 292.338 1.872 50 10 CDCAHN O=C(OCCN1CCCCC1)c1ccc(O)c(O)c1 ZINC000001774778 375028455 /nfs/dbraw/zinc/02/84/55/375028455.db2.gz QFAJRNMJTRQETE-UHFFFAOYSA-N 0 3 265.309 1.741 50 10 CDCAHN C[C@@H]1CC[NH2+][C@@H](C)[C@H]1NC(=O)c1cc([O-])cs1 ZINC000585136476 342216016 /nfs/dbraw/zinc/21/60/16/342216016.db2.gz HXLVZTJKXZMHIT-FYBVGQRMSA-N 0 3 254.355 1.570 50 10 CDCAHN CCOc1ccc([O-])c(C[N@@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000095430318 374932483 /nfs/dbraw/zinc/93/24/83/374932483.db2.gz QIWWXGWQAZULRU-NSHDSACASA-N 0 3 278.352 1.488 50 10 CDCAHN CCOc1ccc([O-])c(C[N@H+]2CCC[C@H](C(N)=O)C2)c1 ZINC000095430318 374932486 /nfs/dbraw/zinc/93/24/86/374932486.db2.gz QIWWXGWQAZULRU-NSHDSACASA-N 0 3 278.352 1.488 50 10 CDCAHN CCn1nncc1CN[C@H](C)c1cc(OC)ccc1O ZINC000845973116 618087064 /nfs/dbraw/zinc/08/70/64/618087064.db2.gz XRFFOCWOQVBRDP-SNVBAGLBSA-N 0 3 276.340 1.863 50 10 CDCAHN COc1cc(N2CCNCC2)cc(OC)c1OC ZINC000000155446 355891785 /nfs/dbraw/zinc/89/17/85/355891785.db2.gz QSTMOHFZTDLSBZ-UHFFFAOYSA-N 0 3 252.314 1.122 50 10 CDCAHN CCOc1cccc(CN2CCN(CC)CC2)c1O ZINC000023281520 359220625 /nfs/dbraw/zinc/22/06/25/359220625.db2.gz WFYZKMILLXMDMQ-UHFFFAOYSA-N 0 3 264.369 1.928 50 10 CDCAHN C/C=C(\C)C(=O)NCc1ccc(N2CCNCC2)c(F)c1 ZINC000585140013 342218990 /nfs/dbraw/zinc/21/89/90/342218990.db2.gz VZGCALIRECEYFU-KGVSQERTSA-N 0 3 291.370 1.818 50 10 CDCAHN COc1cccc(CN(C)C[C@H](C)N2CCOCC2)c1O ZINC000065405137 357538185 /nfs/dbraw/zinc/53/81/85/357538185.db2.gz CVWDUUVIHOTILN-ZDUSSCGKSA-N 0 3 294.395 1.553 50 10 CDCAHN COc1cccc(C[N@H+](C)C[C@H](C)N2CCOCC2)c1[O-] ZINC000065405137 357538188 /nfs/dbraw/zinc/53/81/88/357538188.db2.gz CVWDUUVIHOTILN-ZDUSSCGKSA-N 0 3 294.395 1.553 50 10 CDCAHN COc1cccc(C[N@@H+](C)C[C@H](C)N2CCOCC2)c1[O-] ZINC000065405137 357538189 /nfs/dbraw/zinc/53/81/89/357538189.db2.gz CVWDUUVIHOTILN-ZDUSSCGKSA-N 0 3 294.395 1.553 50 10 CDCAHN O=C1N=C(N2CCNCC2)S/C1=C\c1cccc(O)c1 ZINC000008804420 170356604 /nfs/dbraw/zinc/35/66/04/170356604.db2.gz FCBXYVWGDXHNOC-XFXZXTDPSA-N 0 3 289.360 1.268 50 10 CDCAHN CC(C)[N@H+](CCC(N)=O)Cc1cc(F)ccc1[O-] ZINC000067956314 357641428 /nfs/dbraw/zinc/64/14/28/357641428.db2.gz WSNUEIBZQNTYOI-UHFFFAOYSA-N 0 3 254.305 1.617 50 10 CDCAHN CC(C)[N@@H+](CCC(N)=O)Cc1cc(F)ccc1[O-] ZINC000067956314 357641429 /nfs/dbraw/zinc/64/14/29/357641429.db2.gz WSNUEIBZQNTYOI-UHFFFAOYSA-N 0 3 254.305 1.617 50 10 CDCAHN O=C1N=C(N2CCNCC2)S/C1=C\c1ccccc1 ZINC000056979760 296354984 /nfs/dbraw/zinc/35/49/84/296354984.db2.gz KEEZZHPNCUDSCF-BENRWUELSA-N 0 3 273.361 1.562 50 10 CDCAHN C[NH+](C)Cc1cc2oc(=O)c3c(c2cc1[O-])CCCN3 ZINC000000198167 359289840 /nfs/dbraw/zinc/28/98/40/359289840.db2.gz MIEZLWPYHYOCTD-UHFFFAOYSA-N 0 3 274.320 1.918 50 10 biogenic CDCAHN Oc1ccc(C[C@@H]2NCCc3cc(O)c(O)cc32)cc1O ZINC000000056583 285384780 /nfs/dbraw/zinc/38/47/80/285384780.db2.gz ABXZOXDTHTTZJW-LBPRGKRZSA-N 0 3 287.315 1.939 50 10 endogenous,in-man CDCAHN COc1cccc(C[NH2+]CCCN2CCOCC2)c1[O-] ZINC000020141636 171027716 /nfs/dbraw/zinc/02/77/16/171027716.db2.gz LXIGZSDCMQHLJX-UHFFFAOYSA-N 0 3 280.368 1.213 50 10 CDCAHN CCOc1cccc(C[NH2+]CCCN2CCOCC2)c1[O-] ZINC000020141630 171027873 /nfs/dbraw/zinc/02/78/73/171027873.db2.gz FJJMFHLLAAHLOI-UHFFFAOYSA-N 0 3 294.395 1.603 50 10 CDCAHN O=C1CC[N@H+](Cc2c([O-])ccc3ccccc32)CCN1 ZINC000032771154 356365176 /nfs/dbraw/zinc/36/51/76/356365176.db2.gz BMEMTZMUUYKUPP-UHFFFAOYSA-N 0 3 270.332 1.867 50 10 CDCAHN O=C1CC[N@@H+](Cc2c([O-])ccc3ccccc32)CCN1 ZINC000032771154 356365177 /nfs/dbraw/zinc/36/51/77/356365177.db2.gz BMEMTZMUUYKUPP-UHFFFAOYSA-N 0 3 270.332 1.867 50 10 CDCAHN CN1CCO[C@@H]2CN(Cc3cc4c(cc3O)CCC4)C[C@@H]21 ZINC000128793757 187390849 /nfs/dbraw/zinc/39/08/49/187390849.db2.gz YRYGUUHDNRCLRL-DOTOQJQBSA-N 0 3 288.391 1.396 50 10 CDCAHN Cc1cnccc1CC[NH2+]Cc1cc(CO)ccc1[O-] ZINC000585140240 342219066 /nfs/dbraw/zinc/21/90/66/342219066.db2.gz APPGOVGDZRXZOR-UHFFFAOYSA-N 0 3 272.348 1.920 50 10 CDCAHN O=C1N=C(N2CCNCC2)S/C1=C\c1ccccc1F ZINC000008804418 170356751 /nfs/dbraw/zinc/35/67/51/170356751.db2.gz ZVLDKAGGULQIPV-XFXZXTDPSA-N 0 3 291.351 1.701 50 10 CDCAHN CCOc1cccc(CN2CCC[C@H](O)C2)c1O ZINC000023281636 521341511 /nfs/dbraw/zinc/34/15/11/521341511.db2.gz KHHCQQGUJFYPMT-LBPRGKRZSA-N 0 3 251.326 1.748 50 10 CDCAHN CCOc1cccc(C[N@@H+]2CCC[C@H](O)C2)c1[O-] ZINC000023281636 521341515 /nfs/dbraw/zinc/34/15/15/521341515.db2.gz KHHCQQGUJFYPMT-LBPRGKRZSA-N 0 3 251.326 1.748 50 10 CDCAHN CCOc1cccc(C[N@H+]2CCC[C@H](O)C2)c1[O-] ZINC000023281636 521341517 /nfs/dbraw/zinc/34/15/17/521341517.db2.gz KHHCQQGUJFYPMT-LBPRGKRZSA-N 0 3 251.326 1.748 50 10 CDCAHN CCn1nncc1CN[C@@H](C)c1cc(OC)ccc1O ZINC000845973115 618087246 /nfs/dbraw/zinc/08/72/46/618087246.db2.gz XRFFOCWOQVBRDP-JTQLQIEISA-N 0 3 276.340 1.863 50 10 CDCAHN C[C@@H]1CC[NH2+][C@H](C)[C@@H]1NC(=O)c1cc([O-])cs1 ZINC000585136477 342216030 /nfs/dbraw/zinc/21/60/30/342216030.db2.gz HXLVZTJKXZMHIT-SOCHQFKDSA-N 0 3 254.355 1.570 50 10 CDCAHN C[C@H](C[N@H+](C)Cc1cc(F)ccc1[O-])N1CCOCC1 ZINC000067559816 357612834 /nfs/dbraw/zinc/61/28/34/357612834.db2.gz NYVJDWGFCJGYKH-GFCCVEGCSA-N 0 3 282.359 1.684 50 10 CDCAHN C[C@H](C[N@@H+](C)Cc1cc(F)ccc1[O-])N1CCOCC1 ZINC000067559816 357612838 /nfs/dbraw/zinc/61/28/38/357612838.db2.gz NYVJDWGFCJGYKH-GFCCVEGCSA-N 0 3 282.359 1.684 50 10 CDCAHN CN(C)/C=C/C=C1C(=O)N(C)c2ccccc2N(C)C1=O ZINC000049581355 374001642 /nfs/dbraw/zinc/00/16/42/374001642.db2.gz KUWTWDUGOAKFHT-YRNVUSSQSA-N 0 3 285.347 1.628 50 10 CDCAHN C[C@H](Cn1cncn1)NCc1ccc2c(c1)CCCO2 ZINC000534588913 328317005 /nfs/dbraw/zinc/31/70/05/328317005.db2.gz CKFVDGOSGDHKAP-GFCCVEGCSA-N 0 3 272.352 1.781 50 10 CDCAHN CC[C@H](O)CN1CCN(c2ccc(OC)cc2)CC1 ZINC000025436865 359368948 /nfs/dbraw/zinc/36/89/48/359368948.db2.gz NIPSVEWNRZGBNA-AWEZNQCLSA-N 0 3 264.369 1.588 50 10 CDCAHN CC(C)(C)[N-][N+](=O)C1([N+](=O)[O-])COC(C)(C)OC1 ZINC000225417158 277127705 /nfs/dbraw/zinc/12/77/05/277127705.db2.gz LRXPXIWWZKIBSE-UHFFFAOYSA-N 0 3 262.286 1.395 50 10 CDCAHN CN1CCO[C@H]2CN(Cc3cc4c(cc3O)CCC4)C[C@@H]21 ZINC000128793526 187390206 /nfs/dbraw/zinc/39/02/06/187390206.db2.gz YRYGUUHDNRCLRL-RDJZCZTQSA-N 0 3 288.391 1.396 50 10 CDCAHN CC[C@H]([NH2+]C1CCN(CC(N)=O)CC1)c1ccccc1[O-] ZINC000037140437 363468489 /nfs/dbraw/zinc/46/84/89/363468489.db2.gz KJQKVUIHKXJGHZ-AWEZNQCLSA-N 0 3 291.395 1.383 50 10 CDCAHN C[C@@H](C[N@H+](C)Cc1cc(F)ccc1[O-])N1CCOCC1 ZINC000067559813 357613420 /nfs/dbraw/zinc/61/34/20/357613420.db2.gz NYVJDWGFCJGYKH-LBPRGKRZSA-N 0 3 282.359 1.684 50 10 CDCAHN C[C@@H](C[N@@H+](C)Cc1cc(F)ccc1[O-])N1CCOCC1 ZINC000067559813 357613422 /nfs/dbraw/zinc/61/34/22/357613422.db2.gz NYVJDWGFCJGYKH-LBPRGKRZSA-N 0 3 282.359 1.684 50 10 CDCAHN Cc1cc(O)c(CN2CCCC[C@H]2C(N)=O)cc1C ZINC000009256519 392000021 /nfs/dbraw/zinc/00/00/21/392000021.db2.gz LAFCWPBZNLWOKO-ZDUSSCGKSA-N 0 3 262.353 1.849 50 10 CDCAHN Cc1nnc2n1C[C@@H](NCc1ccc3c(c1)CCO3)CC2 ZINC000065565492 361916774 /nfs/dbraw/zinc/91/67/74/361916774.db2.gz FCQOESTXLQFTDC-AWEZNQCLSA-N 0 3 284.363 1.626 50 10 CDCAHN CCN(CC)c1ccc(CNCCOCCO)cc1 ZINC000010315436 356255981 /nfs/dbraw/zinc/25/59/81/356255981.db2.gz JSVPFPREJZAYKF-UHFFFAOYSA-N 0 3 266.385 1.631 50 10 CDCAHN COC[C@H]([NH2+]Cc1cc(OC)ccc1[O-])C1CC1 ZINC000089725892 366920184 /nfs/dbraw/zinc/92/01/84/366920184.db2.gz YHDXNZLCCNWRPX-ZDUSSCGKSA-N 0 3 251.326 1.915 50 10 CDCAHN [O-]c1ccccc1C[NH2+]Cc1ccc(-n2cncn2)nc1 ZINC000095938984 185035509 /nfs/dbraw/zinc/03/55/09/185035509.db2.gz VYAFOMSPAJSIFE-UHFFFAOYSA-N 0 3 281.319 1.658 50 10 CDCAHN CCOCc1cc(CN[C@@H](C)CC(N)=O)ccc1OC ZINC000089987035 367003325 /nfs/dbraw/zinc/00/33/25/367003325.db2.gz CLHIJFCTEQKVCZ-NSHDSACASA-N 0 3 280.368 1.585 50 10 CDCAHN CCN1CCN(Cc2cccc(OC)c2O)CC1 ZINC000019634957 356494281 /nfs/dbraw/zinc/49/42/81/356494281.db2.gz JARBIUJZSWGVPS-UHFFFAOYSA-N 0 3 250.342 1.538 50 10 CDCAHN CCN1CCN(Cc2cc(OC)ccc2O)CC1 ZINC000022578800 171392629 /nfs/dbraw/zinc/39/26/29/171392629.db2.gz CYBNOBFFZZJWNJ-UHFFFAOYSA-N 0 3 250.342 1.538 50 10 CDCAHN C[C@@H](Cn1cccn1)NCc1ccc2c(c1)CCO2 ZINC000037363567 173152770 /nfs/dbraw/zinc/15/27/70/173152770.db2.gz BKKICRPGVCXQLT-LBPRGKRZSA-N 0 3 257.337 1.996 50 10 CDCAHN CCN(CC)c1ccc(CNCCC(=O)NC)cc1 ZINC000019737026 356498389 /nfs/dbraw/zinc/49/83/89/356498389.db2.gz HKWUGQCOGUIRBI-UHFFFAOYSA-N 0 3 263.385 1.759 50 10 CDCAHN C[C@@H]1CC[NH2+][C@@H](C)[C@@H]1NC(=O)c1cc([O-])cs1 ZINC000585136478 342216020 /nfs/dbraw/zinc/21/60/20/342216020.db2.gz HXLVZTJKXZMHIT-VHSKPIJISA-N 0 3 254.355 1.570 50 10 CDCAHN CN(C)c1ccc(/C=C/CN2CCC(C(N)=O)CC2)cc1 ZINC000004980875 170048754 /nfs/dbraw/zinc/04/87/54/170048754.db2.gz SROGVSHQYKJXJU-ONEGZZNKSA-N 0 3 287.407 1.963 50 10 CDCAHN Cc1cc(O)c(CN2CCCC[C@@H]2C(N)=O)cc1C ZINC000009256518 391999993 /nfs/dbraw/zinc/99/99/93/391999993.db2.gz LAFCWPBZNLWOKO-CYBMUJFWSA-N 0 3 262.353 1.849 50 10 CDCAHN CN(C)c1ccc(CN2CCC(C(N)=O)CC2)cc1 ZINC000000819565 359115759 /nfs/dbraw/zinc/11/57/59/359115759.db2.gz YUVFUAFRFGRJTA-UHFFFAOYSA-N 0 3 261.369 1.450 50 10 CDCAHN C[C@@H](Cn1cncn1)NCc1ccc2c(c1)CCCO2 ZINC000534588914 328317048 /nfs/dbraw/zinc/31/70/48/328317048.db2.gz CKFVDGOSGDHKAP-LBPRGKRZSA-N 0 3 272.352 1.781 50 10 CDCAHN CCOc1cccc(C[N@@H+]2CCC[C@H](CO)C2)c1[O-] ZINC000023282097 521336832 /nfs/dbraw/zinc/33/68/32/521336832.db2.gz FLWKFPAPRRYOIX-LBPRGKRZSA-N 0 3 265.353 1.995 50 10 CDCAHN CCOc1cccc(C[N@H+]2CCC[C@H](CO)C2)c1[O-] ZINC000023282097 521336842 /nfs/dbraw/zinc/33/68/42/521336842.db2.gz FLWKFPAPRRYOIX-LBPRGKRZSA-N 0 3 265.353 1.995 50 10 CDCAHN COCCNC(=O)C1CC[NH+](Cc2ccccc2[O-])CC1 ZINC000015856003 356815047 /nfs/dbraw/zinc/81/50/47/356815047.db2.gz AGNZRWSMQMFMQT-UHFFFAOYSA-N 0 3 292.379 1.367 50 10 CDCAHN COC[C@@H]([NH2+]Cc1cc(OC)ccc1[O-])C1CC1 ZINC000089725893 366920146 /nfs/dbraw/zinc/92/01/46/366920146.db2.gz YHDXNZLCCNWRPX-CYBMUJFWSA-N 0 3 251.326 1.915 50 10 CDCAHN Cc1ccc(/C=C2\SC(N3CCNCC3)=NC2=O)cc1 ZINC000055392752 301479957 /nfs/dbraw/zinc/47/99/57/301479957.db2.gz DYZMYZLVIJRVPU-RAXLEYEMSA-N 0 3 287.388 1.871 50 10 CDCAHN Cc1nnc2n1C[C@H](NCc1ccc3c(c1)CCO3)CC2 ZINC000065565491 361916799 /nfs/dbraw/zinc/91/67/99/361916799.db2.gz FCQOESTXLQFTDC-CQSZACIVSA-N 0 3 284.363 1.626 50 10 CDCAHN Cc1n[nH]cc1CNCc1ccc(N2CCOCC2)cc1 ZINC000037996987 136581671 /nfs/dbraw/zinc/58/16/71/136581671.db2.gz CFERNCHJLGTHHT-UHFFFAOYSA-N 0 3 286.379 1.845 50 10 CDCAHN [O-]c1ccccc1C[NH2+]CCCN1CCOCC1 ZINC000020029410 356521651 /nfs/dbraw/zinc/52/16/51/356521651.db2.gz ZYNNULLYZTYXKE-UHFFFAOYSA-N 0 3 250.342 1.204 50 10 CDCAHN COc1ccc(CNCCNC(=O)C(C)C)cc1C ZINC000035052645 260006394 /nfs/dbraw/zinc/00/63/94/260006394.db2.gz KSASEVGCTWVVAL-UHFFFAOYSA-N 0 3 264.369 1.865 50 10 CDCAHN CCOc1cccc(CN2CCN(C)[C@@H](CCO)C2)c1O ZINC000023146031 390241101 /nfs/dbraw/zinc/24/11/01/390241101.db2.gz RQCVDUCGOYMAFF-AWEZNQCLSA-N 0 3 294.395 1.289 50 10 CDCAHN CN1CCN(C2CCN(c3ccc(N)cc3)CC2)CC1 ZINC000085223888 135035700 /nfs/dbraw/zinc/03/57/00/135035700.db2.gz MSPNKVDLRJIFRZ-UHFFFAOYSA-N 0 3 274.412 1.485 50 10 CDCAHN [O-]c1ccc2ccccc2c1C[NH+]1CCN(CCO)CC1 ZINC000023281291 171418937 /nfs/dbraw/zinc/41/89/37/171418937.db2.gz QHQDFNUALRUAKD-UHFFFAOYSA-N 0 3 286.375 1.655 50 10 CDCAHN COc1ccc(C[N@H+](C)C2CCN(C)CC2)c([O-])c1 ZINC000004988853 170049886 /nfs/dbraw/zinc/04/98/86/170049886.db2.gz OYLHFFNPDDJHJR-UHFFFAOYSA-N 0 3 264.369 1.927 50 10 CDCAHN COc1ccc(C[N@@H+](C)C2CCN(C)CC2)c([O-])c1 ZINC000004988853 170049887 /nfs/dbraw/zinc/04/98/87/170049887.db2.gz OYLHFFNPDDJHJR-UHFFFAOYSA-N 0 3 264.369 1.927 50 10 CDCAHN CN(C)c1ccc(CNCCSc2nnnn2C)cc1 ZINC000007365324 170279394 /nfs/dbraw/zinc/27/93/94/170279394.db2.gz BJCSOZSFDBPJCS-UHFFFAOYSA-N 0 3 292.412 1.158 50 10 CDCAHN