smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[NH+]1CCN([C@H](C)CNC(=O)[C@H]2C[C@H](OC)CN2S(C)(=O)=O)CC1 ZINC000329868440 530621988 /nfs/dbraw/zinc/62/19/88/530621988.db2.gz XLEOZXXLLHFXRM-QLFBSQMISA-N 1 0 376.523 0.018 10 30 GCEERO CC(=O)N[C@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C=O)CCCC[NH3+])C(C)C ZINC000026021403 570758309 /nfs/dbraw/zinc/75/83/09/570758309.db2.gz OTTJZKCAGFGFNW-BBWFWOEESA-N 1 0 384.521 0.491 10 30 GCEERO C#CCN(C(=O)NCCS(=O)(=O)N1CCSCC1)C1CC[NH+](C)CC1 ZINC000917306520 639848153 /nfs/dbraw/zinc/84/81/53/639848153.db2.gz DIQGDUIGSUOZGQ-UHFFFAOYSA-N 1 0 388.559 0.104 10 30 GCEERO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc(CS(C)(=O)=O)cc1 ZINC000922022776 640098402 /nfs/dbraw/zinc/09/84/02/640098402.db2.gz AGDHBYSONJKHHW-UHFFFAOYSA-N 1 0 384.523 0.949 10 30 GCEERO C=C(C)C[NH+]1CCC(NC(=O)C(=O)N2C[C@@H](CO)[C@H](C(F)(F)F)C2)CC1 ZINC000636676472 1192256612 /nfs/dbraw/zinc/25/66/12/1192256612.db2.gz IIVIFHYTGPCKFQ-GXTWGEPZSA-N 1 0 377.407 0.772 10 30 GCEERO C=CC[C@@]1(C(=O)NCc2ccc(S(=O)(=O)NCCOC)cc2)CCC[NH2+]1 ZINC000662509209 1192309210 /nfs/dbraw/zinc/30/92/10/1192309210.db2.gz JQXLNBYCTGCKDF-SFHVURJKSA-N 1 0 381.498 0.926 10 30 GCEERO C[NH+]=C(NCc1nccn1CC(F)(F)F)N1CCN(c2cnn(C)c2)C(=O)C1 ZINC000261678165 1192743112 /nfs/dbraw/zinc/74/31/12/1192743112.db2.gz HKGBCCJGZIPGIO-UHFFFAOYSA-N 1 0 398.393 0.603 10 30 GCEERO C#CCNS(=O)(=O)c1ccc(C(=O)NCCCC[NH+]2CCOCC2)cc1 ZINC000048286486 1185536201 /nfs/dbraw/zinc/53/62/01/1185536201.db2.gz UHOYDKNGMZOLFK-UHFFFAOYSA-N 1 0 379.482 0.440 10 30 GCEERO C#CCn1ccc(CN(CCOC)C(=O)NC[C@@H]2C[N@@H+]3CCC[C@@H]3CO2)n1 ZINC000375740339 1186887734 /nfs/dbraw/zinc/88/77/34/1186887734.db2.gz BBMZSVCBUODUIN-QZTJIDSGSA-N 1 0 375.473 0.538 10 30 GCEERO CC[C@H](C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCN(C(=O)C(C)C)CC1 ZINC000262395365 1187063980 /nfs/dbraw/zinc/06/39/80/1187063980.db2.gz MXDNBFCRBTZJBX-HOTGVXAUSA-N 1 0 386.562 0.965 10 30 GCEERO C[NH+]=C(NCCNC(=O)c1ccccc1)N1CCN(C(=O)[C@@H]2CCCO2)CC1 ZINC000262535693 1187107094 /nfs/dbraw/zinc/10/70/94/1187107094.db2.gz JRKMPXSMNXQRFQ-KRWDZBQOSA-N 1 0 387.484 0.315 10 30 GCEERO C=CCOCCCNC(=O)C(=O)N1CCC([NH+]2CCN(C(C)C)CC2)CC1 ZINC000658690856 1187412403 /nfs/dbraw/zinc/41/24/03/1187412403.db2.gz VCRFLWYNDAQZKT-UHFFFAOYSA-N 1 0 380.533 0.712 10 30 GCEERO N#C[C@@H](c1cccs1)N1CCN(C(=O)CN2CCN3CCOC[C@@H]3C2)CC1 ZINC000363799453 1189477823 /nfs/dbraw/zinc/47/78/23/1189477823.db2.gz YZKMTRZUQDXCPD-IRXDYDNUSA-N 1 0 389.525 0.473 10 30 GCEERO C=C[C@@H]1OCC[C@H]1CNC(=O)C(=O)NCc1ccnc(OCC[NH+](C)C)c1 ZINC000425889094 1195149660 /nfs/dbraw/zinc/14/96/60/1195149660.db2.gz MGUAGIHQNMUVEK-HOTGVXAUSA-N 1 0 376.457 0.346 10 30 GCEERO C=CCNC(=O)CN1CCN(C(=O)C(=O)Nc2ccccc2C[NH2+]CC)CC1 ZINC000414915733 1195168731 /nfs/dbraw/zinc/16/87/31/1195168731.db2.gz MZJSMTPGKBSFSR-UHFFFAOYSA-N 1 0 387.484 0.181 10 30 GCEERO Cc1nnc(CNC(=[NH+]C[C@H]2CCCO2)N2CCS(=O)(=O)C(C)(C)C2)n1C ZINC000261959016 1195268558 /nfs/dbraw/zinc/26/85/58/1195268558.db2.gz JQVYMPPBYZUZDY-CQSZACIVSA-N 1 0 398.533 0.257 10 30 GCEERO C[NH+]=C(N[C@@H]1[C@@H]2CCO[C@H]2C12CCC2)N1CCN(CCC(=O)N(C)C)CC1 ZINC000261968875 1195287213 /nfs/dbraw/zinc/28/72/13/1195287213.db2.gz MENWLKIXQKPNMS-CGTJXYLNSA-N 1 0 377.533 0.615 10 30 GCEERO CC1CC[NH+](CCNC(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)CC1 ZINC000185497148 1196140976 /nfs/dbraw/zinc/14/09/76/1196140976.db2.gz AWMUCYCMFAWZMP-UHFFFAOYSA-N 1 0 381.440 0.926 10 30 GCEERO C[C@H]1C[C@@H](NC(=O)C(=O)Nc2cnn(-c3ncccc3C#N)c2)C[N@@H+]1C1CC1 ZINC000185748253 1196185091 /nfs/dbraw/zinc/18/50/91/1196185091.db2.gz BBYGLPKEWCDZML-GXTWGEPZSA-N 1 0 379.424 0.819 10 30 GCEERO CN(C)C(=O)CNC(N[C@@H]1CCCN(c2cnn(C)c2)C1)=[NH+]C1CCOCC1 ZINC000262301437 1196210522 /nfs/dbraw/zinc/21/05/22/1196210522.db2.gz NRYVXMLHBOTODP-MRXNPFEDSA-N 1 0 391.520 0.191 10 30 GCEERO CC(C)C[NH+]=C(NC[C@H]1CCS(=O)(=O)C1)N1CCN(C(=O)C(C)C)CC1 ZINC000262346485 1196247137 /nfs/dbraw/zinc/24/71/37/1196247137.db2.gz DLDHQZPDZHTEFU-MRXNPFEDSA-N 1 0 386.562 0.823 10 30 GCEERO CC(C)[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N[C@H]1CCCN(c2cnn(C)c2)C1 ZINC000262375792 1196323238 /nfs/dbraw/zinc/32/32/38/1196323238.db2.gz JLQVFYPMGDAEDL-HOTGVXAUSA-N 1 0 396.561 0.767 10 30 GCEERO CC1(C)[C@H](NC(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@@H]2CCCO2)[C@@H]2CCO[C@H]21 ZINC000262461460 1196395020 /nfs/dbraw/zinc/39/50/20/1196395020.db2.gz XRJCWJAKWYWBIF-SMLCLMEVSA-N 1 0 399.557 0.949 10 30 GCEERO C[NH+]=C(NCc1nc(C)c(C)s1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262685267 1196957855 /nfs/dbraw/zinc/95/78/55/1196957855.db2.gz UVHRCPALTDNVQH-UHFFFAOYSA-N 1 0 375.502 0.751 10 30 GCEERO CC[NH+]=C(NC[C@H](O)C1CCCCC1)N1CCN(c2nccn(C)c2=O)CC1 ZINC000262766586 1197159198 /nfs/dbraw/zinc/15/91/98/1197159198.db2.gz GFQYJOHXNVDHJG-KRWDZBQOSA-N 1 0 390.532 0.809 10 30 GCEERO C[NH+]=C(NCC1CCSCC1)N1CCN(CC(=O)N2CCOCC2)CC1 ZINC000262801480 1197163700 /nfs/dbraw/zinc/16/37/00/1197163700.db2.gz RAJYOIBOTGAZOQ-UHFFFAOYSA-N 1 0 383.562 0.181 10 30 GCEERO C=CC[NH+]1CCC(NC(=O)C(=O)N2CCOC[C@H]2c2c(C)nn(C)c2C)CC1 ZINC000672355939 1199215746 /nfs/dbraw/zinc/21/57/46/1199215746.db2.gz HHTBLUNBZXBCME-KRWDZBQOSA-N 1 0 389.500 0.703 10 30 GCEERO C#CC[NH+]1CCC(NC(=O)NCc2cnc(N3CCOCC3)c(F)c2)CC1 ZINC000921983737 1199251141 /nfs/dbraw/zinc/25/11/41/1199251141.db2.gz VKWYAVZCAFEHDD-UHFFFAOYSA-N 1 0 375.448 0.954 10 30 GCEERO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1cccc(C(=O)NCCOC)c1 ZINC000922023968 1199308635 /nfs/dbraw/zinc/30/86/35/1199308635.db2.gz YGIJMANLTGNDOH-UHFFFAOYSA-N 1 0 393.509 0.781 10 30 GCEERO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)c1ccc2c(c1)C(=O)N(C)C2=O ZINC000922026013 1199311512 /nfs/dbraw/zinc/31/15/12/1199311512.db2.gz KQVGHNSJADXBDP-UHFFFAOYSA-N 1 0 375.450 0.631 10 30 GCEERO C#CCN(C(=O)NCc1cccc(CS(N)(=O)=O)c1)C1CC[NH+](C)CC1 ZINC000922355339 1199751405 /nfs/dbraw/zinc/75/14/05/1199751405.db2.gz MBVJVYLAMAJUOX-UHFFFAOYSA-N 1 0 378.498 0.714 10 30 GCEERO C#CC[NH+]1CCC(NC(=O)N[C@H]2CCN(S(=O)(=O)c3ccccc3)C2)CC1 ZINC000922495053 1199801517 /nfs/dbraw/zinc/80/15/17/1199801517.db2.gz DVSXIFFINAFNTB-KRWDZBQOSA-N 1 0 390.509 0.846 10 30 GCEERO CC1=CC[N@H+](CCNC(=O)C(=O)Nc2ncn(Cc3ccc(C#N)cc3)n2)CC1 ZINC000546582369 1200805611 /nfs/dbraw/zinc/80/56/11/1200805611.db2.gz XZBCQGDZRHFFFU-UHFFFAOYSA-N 1 0 393.451 0.905 10 30 GCEERO CN(C)C(=O)CC[NH+]1CCC(NC(=O)N2CCN(C3CC3)[C@@H](C#N)C2)CC1 ZINC000732677189 1201556587 /nfs/dbraw/zinc/55/65/87/1201556587.db2.gz LIRHEENXGVVZLY-KRWDZBQOSA-N 1 0 376.505 0.311 10 30 GCEERO C#CCCN1C(=O)[C@H](CC(=O)NCC[NH+](C)C)SC1=Nc1cnn(CC)c1 ZINC000733201866 1201579875 /nfs/dbraw/zinc/57/98/75/1201579875.db2.gz MTDNUNCLSLJCNR-HNNXBMFYSA-N 1 0 390.513 0.926 10 30 GCEERO CC[N@@H+]1CC[C@H](CNC(=O)C[C@H](C)/N=C2/NS(=O)(=O)c3ccccc32)C1 ZINC000742566985 1201802147 /nfs/dbraw/zinc/80/21/47/1201802147.db2.gz HXBSNJYHXUWBSQ-UONOGXRCSA-N 1 0 378.498 0.962 10 30 GCEERO C#CCC[NH+]1CCC(NC(=O)Cc2cc(F)c(OC)c(S(N)(=O)=O)c2)CC1 ZINC000743488931 1201819344 /nfs/dbraw/zinc/81/93/44/1201819344.db2.gz AKBFEHVSGADZGA-UHFFFAOYSA-N 1 0 397.472 0.628 10 30 GCEERO C#CCNS(=O)(=O)c1ccc(C(=O)N2CCC[C@](O)(C[NH+](C)C)C2)cc1 ZINC000788203847 1205416339 /nfs/dbraw/zinc/41/63/39/1205416339.db2.gz CEZIEOGWLSQRBA-SFHVURJKSA-N 1 0 379.482 0.127 10 30 GCEERO C#CCn1ccc(CN(CCOC)C(=O)C(=O)N[C@H]2CC[N@H+](CC3CC3)C2)n1 ZINC000804730764 1205524210 /nfs/dbraw/zinc/52/42/10/1205524210.db2.gz BNQKAERUTLQBEQ-KRWDZBQOSA-N 1 0 387.484 0.092 10 30 GCEERO CC[S@](=O)CCNC(=O)C(=O)N(CC[NH+](C)C)Cc1ccc(C#N)cc1 ZINC000805608201 1205541974 /nfs/dbraw/zinc/54/19/74/1205541974.db2.gz AOJKWERPLRVEJN-SANMLTNESA-N 1 0 378.498 0.333 10 30 GCEERO C#CCN(C(=O)NCc1cccc(OCC[NH+](C)C)c1)[C@H]1CCS(=O)(=O)C1 ZINC000774162459 1205864130 /nfs/dbraw/zinc/86/41/30/1205864130.db2.gz LBNFSKAWLIOGNA-KRWDZBQOSA-N 1 0 393.509 0.959 10 30 GCEERO CCC[NH+]=C(NC[C@@H]1CCS(=O)(=O)C1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000262349747 639184779 /nfs/dbraw/zinc/18/47/79/639184779.db2.gz DXZUFLJQRARHTG-ZDUSSCGKSA-N 1 0 379.548 0.286 10 30 GCEERO C=CCNS(=O)(=O)c1ccc(CC(=O)NCC2(O)CC[NH+](C)CC2)s1 ZINC000820438929 641960294 /nfs/dbraw/zinc/96/02/94/641960294.db2.gz AGAGTTYTOVPJKY-UHFFFAOYSA-N 1 0 387.527 0.328 10 30 GCEERO C#CCN(C1CC[NH+](C)CC1)S(=O)(=O)CCCS(=O)(=O)NC(C)(C)C ZINC000903672779 642200479 /nfs/dbraw/zinc/20/04/79/642200479.db2.gz VDQZUXKEFGYUIB-UHFFFAOYSA-N 1 0 393.575 0.454 10 30 GCEERO C#CCC[NH+]1CCC(NS(=O)(=O)c2ccc3c(c2)CS(=O)(=O)C3)CC1 ZINC000844831270 642415159 /nfs/dbraw/zinc/41/51/59/642415159.db2.gz ZROWVVIYMFTJFL-UHFFFAOYSA-N 1 0 382.507 0.881 10 30 GCEERO C=CCNC(=O)CN1CCN(C(=O)NCCCC[NH+]2CCN(CC)CC2)CC1 ZINC000604172513 1192346880 /nfs/dbraw/zinc/34/68/80/1192346880.db2.gz KIQLQRALFUWXSK-UHFFFAOYSA-N 1 0 394.564 0.034 10 30 GCEERO CC(C)[C@H](CNC(=O)C(=O)NCc1ccc(C#N)cc1F)N1CC[NH+](C)CC1 ZINC000585704779 1192390989 /nfs/dbraw/zinc/39/09/89/1192390989.db2.gz LDUWPGWVDJURSR-SFHVURJKSA-N 1 0 389.475 0.702 10 30 GCEERO Cc1ncc(S(=O)(=O)N2CC[C@H]([NH+]3CCN(C)CC3)[C@H](C)C2)cc1C#N ZINC000408361622 1192508187 /nfs/dbraw/zinc/50/81/87/1192508187.db2.gz HZBVPPPFOLQJNQ-KDOFPFPSSA-N 1 0 377.514 0.908 10 30 GCEERO C[NH+]=C(NCC1CCN(S(C)(=O)=O)CC1)N1CCN(C(=O)C(C)C)CC1 ZINC000261597353 1192595467 /nfs/dbraw/zinc/59/54/67/1192595467.db2.gz AAAOWTUMKIXVHK-UHFFFAOYSA-N 1 0 387.550 0.034 10 30 GCEERO C[NH+]=C(NCc1ccn(C2CCCC2)n1)N1CCN(C(C)(C)C(N)=O)CC1 ZINC000261627929 1192614684 /nfs/dbraw/zinc/61/46/84/1192614684.db2.gz CCMRXZOSMAZLDU-UHFFFAOYSA-N 1 0 375.521 0.955 10 30 GCEERO Cn1cc(/C=C\C(=O)N(CC[NH+](C)C)Cc2cccc(C#N)c2)c(=O)n(C)c1=O ZINC000255203319 1185220253 /nfs/dbraw/zinc/22/02/53/1185220253.db2.gz YRUPPBMIZDEYOG-HJWRWDBZSA-N 1 0 395.463 0.559 10 30 GCEERO C=C(C)C[NH+]1CCC(NC(=O)C(=O)NC[C@H](C)N2C[C@@H](C)O[C@@H](C)C2)CC1 ZINC000656312673 1185394013 /nfs/dbraw/zinc/39/40/13/1185394013.db2.gz XDZWIUYXGBOAQV-YESZJQIVSA-N 1 0 380.533 0.757 10 30 GCEERO C[NH+]=C(NCC(C)(C)N1CCC(OC)CC1)N1CCS(=O)(=O)C(C)(C)C1 ZINC000261931650 1185808405 /nfs/dbraw/zinc/80/84/05/1185808405.db2.gz BMQWCBRAOIFHPB-UHFFFAOYSA-N 1 0 388.578 0.960 10 30 GCEERO C[NH+]=C(NCCN1CCN(C(C)=O)CC1)N1CC(=O)N(C(C)C)C(C)(C)C1 ZINC000262044225 1186361482 /nfs/dbraw/zinc/36/14/82/1186361482.db2.gz YSTNQSVLCNUMKK-UHFFFAOYSA-N 1 0 380.537 0.057 10 30 GCEERO CC1(C)CN(C(NC[C@@H]2CCS(=O)(=O)C2)=[NH+]C[C@@H]2CCCO2)CC[C@H]1O ZINC000262349032 1186911158 /nfs/dbraw/zinc/91/11/58/1186911158.db2.gz DVWKCUDLLQQPBO-HRCADAONSA-N 1 0 387.546 0.639 10 30 GCEERO C=CCn1c([C@@H]2CCO[C@@H]2C)nnc1N1CC[NH+](CCC(=O)N(C)C)CC1 ZINC000647371423 1187252263 /nfs/dbraw/zinc/25/22/63/1187252263.db2.gz QAUBTTZBBWZFHK-HZPDHXFCSA-N 1 0 376.505 0.957 10 30 GCEERO C=CCOCCCNC(=O)C(=O)N1CCN(CC[NH+]2[C@H](C)CC[C@H]2C)CC1 ZINC000658521543 1187329559 /nfs/dbraw/zinc/32/95/59/1187329559.db2.gz GVYBBBPNPXNDCK-QZTJIDSGSA-N 1 0 380.533 0.712 10 30 GCEERO N#C[C@H](c1cccs1)N1CCN(C(=O)CN2CCN3CCOC[C@@H]3C2)CC1 ZINC000363799416 1189477755 /nfs/dbraw/zinc/47/77/55/1189477755.db2.gz YZKMTRZUQDXCPD-DLBZAZTESA-N 1 0 389.525 0.473 10 30 GCEERO C=CCNC(=O)CN1CCN(C(=O)NCCC[N@@H+]2CCCO[C@H](C)C2)CC1 ZINC000433446070 1193841123 /nfs/dbraw/zinc/84/11/23/1193841123.db2.gz DIRPUPCAARYEPH-QGZVFWFLSA-N 1 0 381.521 0.117 10 30 GCEERO C[NH+]=C(NCc1cccnc1N(C)C)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261766119 1193882910 /nfs/dbraw/zinc/88/29/10/1193882910.db2.gz NNNXWYAERZXUFT-LJQANCHMSA-N 1 0 387.488 0.533 10 30 GCEERO C[NH+]=C(NCc1nccn1CC(C)C)N1CCC([C@]2(C)NC(=O)NC2=O)CC1 ZINC000261831048 1194276562 /nfs/dbraw/zinc/27/65/62/1194276562.db2.gz VMPKLORGGUEDKJ-IBGZPJMESA-N 1 0 389.504 0.925 10 30 GCEERO C[NH+]=C(NCc1nccn1CC(C)C)N1CCC([C@@]2(C)NC(=O)NC2=O)CC1 ZINC000261831055 1194276752 /nfs/dbraw/zinc/27/67/52/1194276752.db2.gz VMPKLORGGUEDKJ-LJQANCHMSA-N 1 0 389.504 0.925 10 30 GCEERO C=CCn1cc(CNC(=O)C(=O)N2CC[C@@H](c3ccc(F)cc3)[C@H]([NH3+])C2)nn1 ZINC000424540043 1194822759 /nfs/dbraw/zinc/82/27/59/1194822759.db2.gz 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