smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1 ZINC000022735002 518881572 /nfs/dbraw/zinc/88/15/72/518881572.db2.gz BDAANLFLEFYGBV-HXUWFJFHSA-N 1 0 399.539 0.776 50 30 GCEARO CN1CCN(C(=O)[C@H]2CCC[N@@H+](C3CCN(C(=O)C4(C#N)CC4)CC3)C2)CC1 ZINC000071764905 523879482 /nfs/dbraw/zinc/87/94/82/523879482.db2.gz COFBXZMQVYYWAE-KRWDZBQOSA-N 1 0 387.528 0.767 50 30 GCEARO CCOC(=O)C(=c1[nH]c(=O)c(=CC(=O)OC)s1)[n+]1ccc2ccccc2c1 ZINC000033362700 570997925 /nfs/dbraw/zinc/99/79/25/570997925.db2.gz PJJBMABGHMJRQD-GXDHUFHOSA-O 1 0 385.421 0.463 50 30 GCEARO C=CCn1c(=O)c2c(nc3n2cc(C)n3CCC[NH+]2CCOCC2)n(C)c1=O ZINC000019201018 1199809530 /nfs/dbraw/zinc/80/95/30/1199809530.db2.gz VRKHMMMAZXMOMV-UHFFFAOYSA-N 1 0 386.456 0.366 50 30 GCEARO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@@H](C)[N+]12CCN(CC1)CC2 ZINC000005267413 209583772 /nfs/dbraw/zinc/58/37/72/209583772.db2.gz WBYKQZJUGVLLRJ-OAHLLOKOSA-O 1 0 381.522 0.718 50 30 GCEARO C=CC[N@H+]1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC ZINC000000601278 209166892 /nfs/dbraw/zinc/16/68/92/209166892.db2.gz RYJXBGGBZJGVQF-GFCCVEGCSA-N 1 0 383.470 0.731 50 30 in-man GCEARO C[NH+](C)CCCN(C(=O)COc1ccccc1C#N)[C@@H]1CCS(=O)(=O)C1 ZINC000078241593 205373983 /nfs/dbraw/zinc/37/39/83/205373983.db2.gz MAXABEBFKOQBPW-MRXNPFEDSA-N 1 0 379.482 0.904 50 30 GCEARO Cn1c2nc(N3CCCCC3)n(CCCNC3=[NH+]CCC3)c2c(=O)n(C)c1=O ZINC000002867380 220577004 /nfs/dbraw/zinc/57/70/04/220577004.db2.gz UAQZMKREEXXLDU-UHFFFAOYSA-N 1 0 387.488 0.596 50 30 GCEARO C#CCNS(=O)(=O)c1cccc(C(=O)NC2CC[NH+](CCOC)CC2)c1 ZINC000058062980 518289628 /nfs/dbraw/zinc/28/96/28/518289628.db2.gz QEIWPYDQUNUXDK-UHFFFAOYSA-N 1 0 379.482 0.439 50 30 GCEARO COC(=O)C=c1sc(=C(C(=O)Nc2ccccc2)[n+]2ccccc2)[nH]c1=O ZINC000033428818 570408148 /nfs/dbraw/zinc/40/81/48/570408148.db2.gz ULMNRKKIBYYAML-OWBHPGMISA-O 1 0 382.421 0.385 50 30 GCEARO N#Cc1cnc(NC[C@H]2CN(CC3CC[NH+](CC4CC4)CC3)C(=O)CO2)nc1N ZINC000299756104 206184928 /nfs/dbraw/zinc/18/49/28/206184928.db2.gz BTQCSLSDVMDNLH-KRWDZBQOSA-N 1 0 399.499 0.692 50 30 GCEARO COC(=O)c1cc(C#N)c(=O)n(C[C@@H](O)C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000060358199 136155787 /nfs/dbraw/zinc/15/57/87/136155787.db2.gz LIUKGGZTSZEIAT-IBGZPJMESA-N 1 0 396.447 0.690 50 30 GCEARO COC(=O)c1cc(C#N)c(=O)n(C[C@H](O)C[NH+]2CCN(c3ccccc3)CC2)c1 ZINC000060358198 136155871 /nfs/dbraw/zinc/15/58/71/136155871.db2.gz LIUKGGZTSZEIAT-LJQANCHMSA-N 1 0 396.447 0.690 50 30 GCEARO C=CCN1C[C@H](C(=O)N2CCC3(CN(CC[NH+](C)C)C(=O)O3)CC2)CC1=O ZINC000077523890 518871994 /nfs/dbraw/zinc/87/19/94/518871994.db2.gz IAJDYSNCYFVZJS-OAHLLOKOSA-N 1 0 378.473 0.396 50 30 GCEARO CN1CC[NH+](C[C@@H]2CN(C(=O)c3ccc(C#CC(C)(C)O)o3)C[C@@H]2CO)CC1 ZINC000095391024 523905442 /nfs/dbraw/zinc/90/54/42/523905442.db2.gz SJOGLCLNBJUOEH-IAGOWNOFSA-N 1 0 389.496 0.330 50 30 GCEARO C=CCNS(=O)(=O)c1ccc(C(=O)NCC(C)(C)N2CCOCC2)cc1 ZINC000023653495 570300706 /nfs/dbraw/zinc/30/07/06/570300706.db2.gz MRFXAELKYTXVDZ-UHFFFAOYSA-N 1 0 381.498 0.992 50 30 GCEARO C=CCOC[C@H](O)Cn1c(NCC[NH+](CC)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000023109754 570906935 /nfs/dbraw/zinc/90/69/35/570906935.db2.gz HWYNYNHTDZNJTI-CYBMUJFWSA-N 1 0 394.476 0.153 50 30 GCEARO C[NH+](C)C[C@@H]1CN(c2ncccn2)C[C@H]1NS(=O)(=O)c1cccc(C#N)c1 ZINC000575546700 1201756543 /nfs/dbraw/zinc/75/65/43/1201756543.db2.gz YCVHLWULJPMAMX-NVXWUHKLSA-N 1 0 386.481 0.693 50 30 GCEARO CNC(=O)NC[C@H]1CCN(S(=O)(=O)c2cccc(C#N)c2)C[C@H]1[NH+](C)C ZINC000581799378 1201898251 /nfs/dbraw/zinc/89/82/51/1201898251.db2.gz UZERQHOVZQJQFW-GDBMZVCRSA-N 1 0 379.486 0.428 50 30 GCEARO Cc1ccc(S(=O)(=O)N(C)C)cc1NC(=O)[C@H](C)[N+]12CCN(CC1)CC2 ZINC000005267415 209584811 /nfs/dbraw/zinc/58/48/11/209584811.db2.gz WBYKQZJUGVLLRJ-HNNXBMFYSA-O 1 0 381.522 0.718 50 30 GCEARO C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@H]2C[N@H+](CC(C)C)CCO2)c1 ZINC000025393648 570749913 /nfs/dbraw/zinc/74/99/13/570749913.db2.gz FCZMJGHVILBQNQ-KRWDZBQOSA-N 1 0 393.509 0.685 50 30 GCEARO CCn1c([C@@H]2CCCN(C(=O)c3ccc(C#N)nc3)C2)nn(CC[NH+](C)C)c1=O ZINC000067690354 205254278 /nfs/dbraw/zinc/25/42/78/205254278.db2.gz RTWVMJPFOWECDP-MRXNPFEDSA-N 1 0 397.483 0.913 50 30 GCEARO C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCCN2C)N1CC[NH+](C)CC1 ZINC000022735000 518880361 /nfs/dbraw/zinc/88/03/61/518880361.db2.gz BDAANLFLEFYGBV-FQEVSTJZSA-N 1 0 399.539 0.776 50 30 GCEARO C=CCn1c2c(nc1N1CC[NH+](Cc3ccccc3)CC1)n(C)c(=O)n(C)c2=O ZINC000055556972 519261094 /nfs/dbraw/zinc/26/10/94/519261094.db2.gz XCUDTLCSHQGWAI-UHFFFAOYSA-N 1 0 394.479 0.942 50 30 GCEARO CN(C)/C=[NH+]/CCCn1c2c(nc1N1CCCCC1)n(C)c(=O)n(C)c2=O ZINC000016392025 230895969 /nfs/dbraw/zinc/89/59/69/230895969.db2.gz HSDLXEWLNTXWRH-CPNJWEJPSA-N 1 0 375.477 0.404 50 30 GCEARO N#Cc1cnc(NC[C@@H]2CN(CC3CC[NH+](CC4CC4)CC3)C(=O)CO2)nc1N ZINC000299756105 212031140 /nfs/dbraw/zinc/03/11/40/212031140.db2.gz BTQCSLSDVMDNLH-QGZVFWFLSA-N 1 0 399.499 0.692 50 30 GCEARO N#Cc1c[nH]c(C(=O)NC[C@@H]2CN(CC3CC[NH+](CC4CC4)CC3)C(=O)CO2)c1 ZINC000299778455 206187679 /nfs/dbraw/zinc/18/76/79/206187679.db2.gz GJBVEEQMEKDGKP-GOSISDBHSA-N 1 0 399.495 0.966 50 30 GCEARO C[NH+](C)CCCN(C(=O)COc1ccccc1C#N)[C@H]1CCS(=O)(=O)C1 ZINC000078241600 211147119 /nfs/dbraw/zinc/14/71/19/211147119.db2.gz MAXABEBFKOQBPW-INIZCTEOSA-N 1 0 379.482 0.904 50 30 GCEARO C=CC[N@@H+](C)Cc1ccc(C(=O)NCc2ccc(S(N)(=O)=O)cc2)c(=O)[nH]1 ZINC000077471333 518743068 /nfs/dbraw/zinc/74/30/68/518743068.db2.gz OZBZXEFYMXLUTO-UHFFFAOYSA-N 1 0 390.465 0.570 50 30 GCEARO Cn1c2ncn(CC(=O)NC[C@H](c3cccs3)[NH+](C)C)c2c(=O)n(C)c1=O ZINC000022759694 522069977 /nfs/dbraw/zinc/06/99/77/522069977.db2.gz MASFXYMGHVEVEH-LLVKDONJSA-N 1 0 390.469 0.755 50 30 GCEARO CC[N@@H+]1C[C@]23O[C@H]2C[C@H](O)[C@@]24[C@@H]5C[C@H]6[C@H](OC)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H](C[C@H]32)[C@@H]14 ZINC000107336548 570973109 /nfs/dbraw/zinc/97/31/09/570973109.db2.gz BSBCHFAQVMPCHU-BBVNYELESA-N 1 0 391.508 0.646 50 30 GCEARO N#Cc1c[nH]c(C(=O)NC[C@H]2CN(CC3CC[NH+](CC4CC4)CC3)C(=O)CO2)c1 ZINC000299778473 212036004 /nfs/dbraw/zinc/03/60/04/212036004.db2.gz GJBVEEQMEKDGKP-SFHVURJKSA-N 1 0 399.495 0.966 50 30 GCEARO C=CCN1C[C@@H](C(=O)N2CCC3(CN(CC[NH+](C)C)C(=O)O3)CC2)CC1=O ZINC000077523895 518870793 /nfs/dbraw/zinc/87/07/93/518870793.db2.gz IAJDYSNCYFVZJS-HNNXBMFYSA-N 1 0 378.473 0.396 50 30 GCEARO CN(C)/C=[NH+]\CCCn1c2c(nc1N1CCCCC1)n(C)c(=O)n(C)c2=O ZINC000100104262 523969303 /nfs/dbraw/zinc/96/93/03/523969303.db2.gz HSDLXEWLNTXWRH-UYRXBGFRSA-N 1 0 375.477 0.404 50 30 GCEARO Cn1ccnc1CN1C[C@H]2C[N@H+](Cc3cc(C#CCO)cs3)C[C@]2(CO)C1 ZINC001772700786 1187631314 /nfs/dbraw/zinc/63/13/14/1187631314.db2.gz DXFGNWUUBZQTNI-YLJYHZDGSA-N 1 0 386.521 0.752 50 30 GCEARO N#Cc1ccccc1N1CCN(C(=O)CN2CC3(CC[NH2+]CC3)OC2=O)CC1 ZINC000096166881 136184852 /nfs/dbraw/zinc/18/48/52/136184852.db2.gz RJQAIFQGMKBDAK-UHFFFAOYSA-N 1 0 383.452 0.781 50 30 GCEARO Cn1c[n+](NC(=O)c2ccc3cc(C(=O)ON4C(=O)CCC4=O)ccc3c2)cn1 ZINC000100812143 525400647 /nfs/dbraw/zinc/40/06/47/525400647.db2.gz WLVRDGWAWSWDJE-UHFFFAOYSA-O 1 0 394.367 0.466 50 30 GCEARO Cn1ccnc1CN1C[C@H]2C[N@H+](Cc3cc(C#CCO)cs3)C[C@@]2(CO)C1 ZINC001772700785 1187631180 /nfs/dbraw/zinc/63/11/80/1187631180.db2.gz DXFGNWUUBZQTNI-XLIONFOSSA-N 1 0 386.521 0.752 50 30 GCEARO OCC#Cc1ccc(C[N@@H+]2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)s1 ZINC000020599959 1188104961 /nfs/dbraw/zinc/10/49/61/1188104961.db2.gz MFKQTEQXGJMUNE-PMACEKPBSA-N 1 0 398.532 0.854 50 30 GCEARO C=CCNC(=O)C(=O)NC[C@@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1 ZINC000022734240 518880743 /nfs/dbraw/zinc/88/07/43/518880743.db2.gz JMDRPOVLHZUQOE-IBGZPJMESA-N 1 0 385.512 0.386 50 30 GCEARO C=CCNC(=O)C(=O)NC[C@H](c1ccc2c(c1)CCN2C)N1CC[NH+](C)CC1 ZINC000022734243 518880929 /nfs/dbraw/zinc/88/09/29/518880929.db2.gz JMDRPOVLHZUQOE-LJQANCHMSA-N 1 0 385.512 0.386 50 30 GCEARO CCOC(=O)Cc1cc(=O)[nH]c(NC(=[NH2+])Nc2cc(OC)cc(OC)c2)n1 ZINC000020028223 520903884 /nfs/dbraw/zinc/90/38/84/520903884.db2.gz YXXMARMYCTYSBS-UHFFFAOYSA-N 1 0 375.385 0.951 50 30 GCEARO Cn1c(=O)cc(NC(=O)C[n+]2cc(-c3ccccc3)n3c2CCC3)n(C)c1=O ZINC000013779100 527029646 /nfs/dbraw/zinc/02/96/46/527029646.db2.gz IDBWSLIWROIECZ-UHFFFAOYSA-O 1 0 380.428 0.425 50 30 GCEARO C[N@@H+]1CCCN(C(=O)C[C@@H]2COCCN2Cc2cc(C#CCO)cs2)CC1 ZINC000072475597 570971797 /nfs/dbraw/zinc/97/17/97/570971797.db2.gz CJNGSMUTKUOTKF-GOSISDBHSA-N 1 0 391.537 0.847 50 30 GCEARO Cn1ccnc1CN1C[C@@H]2C[N@H+](Cc3cc(C#CCO)cs3)C[C@@]2(CO)C1 ZINC001772700784 1187631350 /nfs/dbraw/zinc/63/13/50/1187631350.db2.gz DXFGNWUUBZQTNI-PXNSSMCTSA-N 1 0 386.521 0.752 50 30 GCEARO CC[N@@H+]1C[C@]23O[C@H]2C[C@H](O)[C@]24[C@H]1[C@H](C[C@H]32)[C@@]1(O)C[C@H](OC)[C@H]2C[C@H]4[C@@H]1[C@H]2OC ZINC000239025498 212133330 /nfs/dbraw/zinc/13/33/30/212133330.db2.gz BSBCHFAQVMPCHU-REPQFFDFSA-N 1 0 391.508 0.646 50 30 GCEARO C=CCn1c(N2CC[NH+](CCc3ccccc3)CC2)nc2c1c(=O)[nH]c(=O)n2C ZINC000004316472 212077308 /nfs/dbraw/zinc/07/73/08/212077308.db2.gz WNMXEFVIQNKFNE-UHFFFAOYSA-N 1 0 394.479 0.974 50 30 GCEARO C[NH+](C)CCn1cc(NC(=O)c2ccc(S(=O)(=O)NCCC#N)cc2)cn1 ZINC000058156314 521817215 /nfs/dbraw/zinc/81/72/15/521817215.db2.gz DKLCSTHUBCGNQH-UHFFFAOYSA-N 1 0 390.469 0.889 50 30 GCEARO COc1ccc(S(=O)(=O)N=C2NCN(CCC[NH+](C)C)CN2)cc1OC ZINC000040387011 525050409 /nfs/dbraw/zinc/05/04/09/525050409.db2.gz WUNCFZAYDXQYCP-UHFFFAOYSA-N 1 0 385.490 0.110 50 30 GCEARO Cc1ccc(-c2c[n+](CC(=O)Nc3cc(=O)n(C)c(=O)n3C)c3n2CCC3)cc1 ZINC000017015275 525712632 /nfs/dbraw/zinc/71/26/32/525712632.db2.gz YNZTXLSXIBPSFE-UHFFFAOYSA-O 1 0 394.455 0.733 50 30 GCEARO N#Cc1ccccc1S(=O)(=O)N1CCN(C(=O)C[NH+]2CCCCC2)CC1 ZINC000007338937 570830208 /nfs/dbraw/zinc/83/02/08/570830208.db2.gz YHZHRYMXCZRJNV-UHFFFAOYSA-N 1 0 376.482 0.877 50 30 GCEARO C=CC[N@H+]1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)cc(OC)c1OC ZINC000000640548 206247254 /nfs/dbraw/zinc/24/72/54/206247254.db2.gz RYJXBGGBZJGVQF-LBPRGKRZSA-N 1 0 383.470 0.731 50 30 in-man GCEARO C#CCNC(=O)[C@@H](NC(=O)NCC[NH+]1CCC(c2ccccc2)CC1)[C@@H](C)O ZINC000426445626 527023075 /nfs/dbraw/zinc/02/30/75/527023075.db2.gz OYNVONJPZACVKX-APWZRJJASA-N 1 0 386.496 0.664 50 30 GCEARO OCC#Cc1csc(C[N@@H+]2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)c1 ZINC000019740551 570282827 /nfs/dbraw/zinc/28/28/27/570282827.db2.gz QUJMXPVVKSPYOV-PMACEKPBSA-N 1 0 398.532 0.854 50 30 GCEARO C#CCNS(=O)(=O)c1cccc(C(=O)NC[C@@H]2C[N@H+](CC(C)C)CCO2)c1 ZINC000025393655 570749956 /nfs/dbraw/zinc/74/99/56/570749956.db2.gz FCZMJGHVILBQNQ-QGZVFWFLSA-N 1 0 393.509 0.685 50 30 GCEARO C=CCOC[C@@H](O)Cn1c(NCC[NH+](CC)CC)nc2c1c(=O)[nH]c(=O)n2C ZINC000023109757 570906778 /nfs/dbraw/zinc/90/67/78/570906778.db2.gz HWYNYNHTDZNJTI-ZDUSSCGKSA-N 1 0 394.476 0.153 50 30 GCEARO Cn1c(NCCC[NH+]2CCN(Cc3ccccc3)CC2)c(C#N)c(=O)n(C)c1=O ZINC000029170885 1199951070 /nfs/dbraw/zinc/95/10/70/1199951070.db2.gz OUDFUNHAUIHXAL-UHFFFAOYSA-N 1 0 396.495 0.575 50 30 GCEARO CCN(Cc1noc(C)n1)C(=O)[C@@H]1C[C@@H](NC(=O)c2cccc(C#N)c2)C[NH2+]1 ZINC000067867063 222164290 /nfs/dbraw/zinc/16/42/90/222164290.db2.gz USKSKHLVDREBBK-CVEARBPZSA-N 1 0 382.424 0.759 50 30 GCEARO Cn1c(=O)cc(NC(=O)C[n+]2cc(-c3ccc(F)cc3)n3c2CCC3)n(C)c1=O ZINC000017016087 527028216 /nfs/dbraw/zinc/02/82/16/527028216.db2.gz SSCBDNALGYQSQI-UHFFFAOYSA-O 1 0 398.418 0.564 50 30 GCEARO Cc1[nH]c(=O)[nH]c(=O)c1CCC(=O)N1CCC[N@H+](Cc2ccc(C#N)cc2)CC1 ZINC000023451384 570323535 /nfs/dbraw/zinc/32/35/35/570323535.db2.gz KAGVWQMURYHWNP-UHFFFAOYSA-N 1 0 395.463 0.910 50 30 GCEARO C[N@@H+]1CCCN(C(=O)C[C@H]2COCCN2Cc2cc(C#CCO)cs2)CC1 ZINC000072475598 570972024 /nfs/dbraw/zinc/97/20/24/570972024.db2.gz CJNGSMUTKUOTKF-SFHVURJKSA-N 1 0 391.537 0.847 50 30 GCEARO C[NH+]1CCN(C2=NC3(CC[NH+](Cc4ccccc4)CC3)C(C#N)=C([O-])N2)CC1 ZINC000013691348 530071218 /nfs/dbraw/zinc/07/12/18/530071218.db2.gz QNAHILFBUAEBHY-GOSISDBHSA-N 1 0 380.496 0.894 50 30 GCEARO CN(C)S(=O)(=O)c1cc(NC(=O)C[N+]23CCN(CC2)CC3)ccc1Cl ZINC000005902787 530207095 /nfs/dbraw/zinc/20/70/95/530207095.db2.gz HWUWVBGIZIBMOC-UHFFFAOYSA-O 1 0 387.913 0.675 50 30 GCEARO NC(=O)c1ccc[n+](CC(=O)Nc2ccc(S(=O)(=O)N3CCCC3)cc2)c1 ZINC000007739546 221009107 /nfs/dbraw/zinc/00/91/07/221009107.db2.gz WIUNNTMIVDHZPZ-UHFFFAOYSA-O 1 0 389.457 0.496 50 30 GCEARO C[NH+]1CCN(C2=NC3(CC[NH+](Cc4ccccc4)CC3)C(C#N)=C([O-])N2)CC1 ZINC000013691349 570775980 /nfs/dbraw/zinc/77/59/80/570775980.db2.gz QNAHILFBUAEBHY-SFHVURJKSA-N 1 0 380.496 0.894 50 30 GCEARO C=CCn1c(=O)c2c(nc3n2CC(C)=NN3CC[NH+]2CCCCC2)n(C)c1=O ZINC000010387068 206392018 /nfs/dbraw/zinc/39/20/18/206392018.db2.gz BJILLLVADYUQEY-UHFFFAOYSA-N 1 0 385.472 0.765 50 30 GCEARO CN(C)S(=O)(=O)N1CC[C@]2(O)CC[N@H+](Cc3cccc(C#N)c3)C[C@@H]2C1 ZINC000092045579 208148117 /nfs/dbraw/zinc/14/81/17/208148117.db2.gz VDNRJPSAWRPMEL-QZTJIDSGSA-N 1 0 378.498 0.623 50 30 GCEARO C[O+]=NN(O)CC(=O)N1CCCN(S(=O)(=O)c2ccc(Cl)cc2)C1 ZINC000225400036 533122658 /nfs/dbraw/zinc/12/26/58/533122658.db2.gz VKQDHEUNFNZRAM-UHFFFAOYSA-N 1 0 377.830 0.936 50 30 GCEARO C[O+]=NN(O)CC(=O)N1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)C1 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