smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)[C@H]1C(c2ccccc2)[C@@H](C(=O)OC)S(=O)(=O)C(CCN(C)C)S1(=O)=O ZINC000003207117 555898350 /nfs/dbraw/zinc/89/83/50/555898350.db2.gz NRHDRGSARBFDCN-STONLHKKSA-N 0 0 447.531 -0.026 10 0 IBAERN COC(=O)[C@H]1C(c2ccccc2)[C@H](C(=O)OC)S(=O)(=O)C(CCN(C)C)S1(=O)=O ZINC000003207118 555898332 /nfs/dbraw/zinc/89/83/32/555898332.db2.gz NRHDRGSARBFDCN-QDIHITRGSA-N 0 0 447.531 -0.026 10 0 IBAERN COC(=O)[C@@H]1C(c2ccccc2)[C@@H](C(=O)OC)S(=O)(=O)C(CCN(C)C)S1(=O)=O ZINC000003207120 555898335 /nfs/dbraw/zinc/89/83/35/555898335.db2.gz NRHDRGSARBFDCN-CKUJCDMFSA-N 0 0 447.531 -0.026 10 0 IBAERN COc1ccccc1CC(=O)N1CC[C@@H]2NC(=O)[C@H]3C[C@H](NC(=O)C4CC4)CN3C(=O)[C@H]21 ZINC000003839296 291306731 /nfs/dbraw/zinc/30/67/31/291306731.db2.gz MXJBWTFTABGDGG-LJCCNALRSA-N 0 0 440.500 -0.167 10 0 biogenic IBAERN C[C@](O)(CS(C)(=O)=O)[C@H]1OC(=O)C=C2[C@@]13O[C@@H]3[C@H]1OC(=O)[C@@]3(C)[C@H]4O[C@H]4C[C@@]2(C)[C@@H]13 ZINC000004097899 291307357 /nfs/dbraw/zinc/30/73/57/291307357.db2.gz AVQGMZMZZORTNF-KTFIAZJISA-N 0 0 440.470 -0.490 10 0 biogenic,in-vitro IBAERN CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](O)C[C@@](O)([C@@H](O)[C@H]21)C3(C)C ZINC000004102267 560196668 /nfs/dbraw/zinc/19/66/68/560196668.db2.gz LHXBWTCSJBQSGI-QOBCYHTASA-N 0 0 440.489 -0.783 10 0 in-vitro IBAERN Cc1nnsc1C(=O)N[C@H]1CCN(C(=O)c2cccn2C)[C@H](C(=O)N[C@H](C)C(N)=O)C1 ZINC000004221681 291307981 /nfs/dbraw/zinc/30/79/81/291307981.db2.gz CITSXIDRGIRFOP-DYEKYZERSA-N 0 0 447.521 -0.422 10 0 IBAERN COCC(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1 ZINC000004259840 291305885 /nfs/dbraw/zinc/30/58/85/291305885.db2.gz LVNSOJWZQFQBOP-XJNFMUPTSA-N 0 0 428.409 -0.484 10 0 IBAERN O=C(N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1-c1ccc2c(c1)OCO2)N1CCOCC1 ZINC000004270563 527074781 /nfs/dbraw/zinc/07/47/81/527074781.db2.gz ACWLEZAOQKKSMT-WRFANHODSA-N 0 0 430.421 -0.182 10 0 biogenic IBAERN COCC(=O)N1CCN(C(=O)c2ccc(N(C)C)cc2)[C@H](C(=O)N[C@H]2CCCNC2=O)C1 ZINC000005397322 291305648 /nfs/dbraw/zinc/30/56/48/291305648.db2.gz PYWKKNMYWQKHMS-ROUUACIJSA-N 0 0 445.520 -0.553 10 0 biogenic IBAERN O=C(N[C@H]1CCCNC1=O)[C@H]1CN(C(=O)c2cccnc2)CCN1C(=O)c1cccnc1 ZINC000005413955 291309440 /nfs/dbraw/zinc/30/94/40/291309440.db2.gz HYWCEHJERHJNML-ZWKOTPCHSA-N 0 0 436.472 -0.162 10 0 IBAERN O=C(N[C@H]1CCCNC1=O)[C@H]1CN(C(=O)N2CCOCC2)CCN1C(=O)C1CCCCC1 ZINC000005414444 291309442 /nfs/dbraw/zinc/30/94/42/291309442.db2.gz VJJJRHCFTHYBTG-ZWKOTPCHSA-N 0 0 449.552 -0.074 10 0 IBAERN CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O ZINC000008602570 556191020 /nfs/dbraw/zinc/19/10/20/556191020.db2.gz NJVBTKVPPOFGAT-BDXSIMOUSA-N 0 0 434.394 -0.161 10 0 in-vitro IBAERN COCC(=O)NC[C@H]1O[C@@H](CC(=O)N2CCN(c3ccc(F)cc3)CC2)[C@H](O)[C@@H]1O ZINC000008627125 291305883 /nfs/dbraw/zinc/30/58/83/291305883.db2.gz MCMSVSFZWYJEMU-ACZWYYKOSA-N 0 0 425.457 -0.884 10 0 biogenic IBAERN O=C(C[C@@H]1O[C@H](CNS(=O)(=O)c2ccc(Cl)cc2)[C@@H](O)[C@H]1O)N1CCOCC1 ZINC000008643467 291308281 /nfs/dbraw/zinc/30/82/81/291308281.db2.gz RGTZPQXSQDHTOR-HDEZJCGLSA-N 0 0 434.898 -0.644 10 0 biogenic IBAERN CCOC(=O)/C=c1\s/c(=C\c2ccccc2OC)c(=O)n1CC(=O)N1CCOCC1 ZINC000012528734 520403279 /nfs/dbraw/zinc/40/32/79/520403279.db2.gz PQNJBECFPBDTKM-JOSACAGISA-N 0 0 432.498 -0.050 10 0 IBAERN Cn1cccc1C(=O)N1CCN(C(=O)c2cccn2C)[C@H](C(=O)N[C@H]2CCCNC2=O)C1 ZINC000012605349 527387813 /nfs/dbraw/zinc/38/78/13/527387813.db2.gz GTLIANOYZZKSCP-YJBOKZPZSA-N 0 0 440.504 -0.275 10 0 IBAERN CC(=O)OC[C@H]1O[C@@H](n2cc(Br)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000013361609 519756789 /nfs/dbraw/zinc/75/67/89/519756789.db2.gz OVWGEZUVGHETAU-GFQSEFKGSA-N 0 0 449.210 -0.377 10 0 IBAERN CCS(=O)(=O)N1CCC2(CC1)OC(=O)C(C)=C2C(=O)NCCCN1CCOCC1 ZINC000020581772 521662928 /nfs/dbraw/zinc/66/29/28/521662928.db2.gz ZZCILZXVOPLTKD-UHFFFAOYSA-N 0 0 429.539 -0.118 10 0 IBAERN O=C(CCc1nnc2ccc(NCCCN3CCCC3=O)nn21)NCCN1CCOCC1 ZINC000021636717 526664911 /nfs/dbraw/zinc/66/49/11/526664911.db2.gz REKLFQQUWVIFQY-UHFFFAOYSA-N 0 0 444.540 -0.070 10 0 IBAERN CN1C(=O)c2cc(C(=O)NCCN3CCOCC3)nn2C[C@@]1(C)C(=O)NC1CCCC1 ZINC000021874343 523729231 /nfs/dbraw/zinc/72/92/31/523729231.db2.gz KXWRLYGTKCNNEV-NRFANRHFSA-N 0 0 432.525 -0.152 10 0 IBAERN CN1C(=O)c2cc(C(=O)NCCN3CCOCC3)nn2C[C@]1(C)C(=O)NC1CCCC1 ZINC000021874346 523730009 /nfs/dbraw/zinc/73/00/09/523730009.db2.gz KXWRLYGTKCNNEV-OAQYLSRUSA-N 0 0 432.525 -0.152 10 0 IBAERN Cc1c(N2CCN(C(=O)CN3c4ccccc4O[C@@H](C)C3=O)CC2)c(=O)n(C)c(=O)n1C ZINC000021885874 525822973 /nfs/dbraw/zinc/82/29/73/525822973.db2.gz HURQLABZNNLZIU-HNNXBMFYSA-N 0 0 441.488 -0.145 10 0 IBAERN Cc1c(N2CCN(C(=O)CN3c4ccccc4O[C@H](C)C3=O)CC2)c(=O)n(C)c(=O)n1C ZINC000021885876 525823837 /nfs/dbraw/zinc/82/38/37/525823837.db2.gz HURQLABZNNLZIU-OAHLLOKOSA-N 0 0 441.488 -0.145 10 0 IBAERN C[NH+](C)C[C@H]1CCCC[C@]1(O)c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000021981387 521860533 /nfs/dbraw/zinc/86/05/33/521860533.db2.gz DSBGQRZOJXSECT-VZFNFROLSA-N 0 0 425.478 -0.103 10 0 in-man IBAERN NC(=O)c1cnn(-c2nc3c(ncn3[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c(NC3CCCC3)n2)c1 ZINC000028817654 563064711 /nfs/dbraw/zinc/06/47/11/563064711.db2.gz UFDQVJFJDZEQQW-XWXWGSFUSA-N 0 0 444.452 -0.923 10 0 IBAERN CC(=O)NC[C@H]1O[C@H](OCc2ccccc2)[C@H](NC(C)=O)[C@@H](NC(C)=O)[C@@H]1NC(C)=O ZINC000032107301 569257541 /nfs/dbraw/zinc/25/75/41/569257541.db2.gz LXVBLPJUJCQLJM-ADAARDCZSA-N 0 0 434.493 -0.422 10 0 IBAERN C[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OC(C)(C)C)C(N)=O ZINC000032107525 569257620 /nfs/dbraw/zinc/25/76/20/569257620.db2.gz BPMQMMQVLAJTGU-CYDGBPFRSA-N 0 0 427.502 -0.615 10 0 IBAERN CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1ncn(C)c1=S ZINC000032594497 556407802 /nfs/dbraw/zinc/40/78/02/556407802.db2.gz VBVSCGNNSVLHGZ-OXGONZEZSA-N 0 0 444.466 -0.220 10 0 IBAERN CNc1nc(-n2cc(-c3ccccn3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000034800831 563087350 /nfs/dbraw/zinc/08/73/50/563087350.db2.gz BFNBQDWOBYWSKD-LSCFUAHRSA-N 0 0 425.409 -0.878 10 0 IBAERN CNc1nc(-n2cc(CC3CCCC3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000034800840 563087322 /nfs/dbraw/zinc/08/73/22/563087322.db2.gz UVCPEXPHSCKQFM-SCFUHWHPSA-N 0 0 430.469 -0.207 10 0 IBAERN CNc1nc(-c2cn(Cc3ccccc3)nn2)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O ZINC000034800841 563087353 /nfs/dbraw/zinc/08/73/53/563087353.db2.gz UUGLTPWFMHMLIW-KHTYJDQRSA-N 0 0 438.448 -0.214 10 0 IBAERN C[N@@H+]1CC[C@@]23C=C[C@H](O)C[C@@H]2Oc2c3c(ccc2O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)C1 ZINC000038514101 569463117 /nfs/dbraw/zinc/46/31/17/569463117.db2.gz XDVUICJRQISSRL-KTEHNTIYSA-N 0 0 449.456 -0.887 10 0 in-vitro IBAERN CC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(N(C)C)[nH]c3=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000044171189 556666423 /nfs/dbraw/zinc/66/64/23/556666423.db2.gz GZKPCWCCXJQIPH-LSCFUAHRSA-N 0 0 437.409 -0.491 10 0 in-vitro IBAERN O=C(CCCCCNC(=O)OCc1ccccc1)N[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000044699180 556667236 /nfs/dbraw/zinc/66/72/36/556667236.db2.gz YRKGECJVSSEXFG-GPFWEFOESA-N 0 0 426.466 -0.611 10 0 in-vitro IBAERN O=C(CCCCCNC(=O)OCc1ccccc1)N[C@@H]1O[C@@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000044699181 556667342 /nfs/dbraw/zinc/66/73/42/556667342.db2.gz YRKGECJVSSEXFG-XFUTXVRSSA-N 0 0 426.466 -0.611 10 0 in-vitro IBAERN O=C(CCCCCNC(=O)OCc1ccccc1)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O ZINC000065734725 569296798 /nfs/dbraw/zinc/29/67/98/569296798.db2.gz YRKGECJVSSEXFG-QFACEVIFSA-N 0 0 426.466 -0.611 10 0 in-vitro IBAERN O=C(CCCCCNC(=O)OCc1ccccc1)N[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1O ZINC000065734727 569296745 /nfs/dbraw/zinc/29/67/45/569296745.db2.gz YRKGECJVSSEXFG-VINWQNLFSA-N 0 0 426.466 -0.611 10 0 in-vitro IBAERN [NH3+]C[C@H](COc1cccc2[nH]c3ccccc3c21)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000077271399 569293181 /nfs/dbraw/zinc/29/31/81/569293181.db2.gz POYNTLLXNSEZCA-IVYXBCMGSA-N 0 0 432.429 -0.064 10 0 in-vitro IBAERN [NH3+]C[C@@H](COc1cccc2[nH]c3ccccc3c21)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O ZINC000077271404 556998428 /nfs/dbraw/zinc/99/84/28/556998428.db2.gz POYNTLLXNSEZCA-XDZPIWCFSA-N 0 0 432.429 -0.064 10 0 in-vitro IBAERN CC[N@H+](CCCC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@@H](C)Cc1ccc(O)cc1 ZINC000077287196 569293141 /nfs/dbraw/zinc/29/31/41/569293141.db2.gz XECNCQZXJCJOOB-QMOXGOJMSA-N 0 0 441.477 -0.139 10 0 in-vitro IBAERN CC[N@H+](CCCC(=O)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)[C@H](C)Cc1ccc(O)cc1 ZINC000077287199 569293069 /nfs/dbraw/zinc/29/30/69/569293069.db2.gz XECNCQZXJCJOOB-LVEHSUOCSA-N 0 0 441.477 -0.139 10 0 in-vitro IBAERN C[NH+](C)C[C@@H]1CCCC[C@]1(O)c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000077287256 569293074 /nfs/dbraw/zinc/29/30/74/569293074.db2.gz DSBGQRZOJXSECT-LVAGILFGSA-N 0 0 425.478 -0.103 10 0 in-vitro IBAERN C[NH+](C)C[C@@H]1CCCC[C@@]1(O)c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000077287258 569293180 /nfs/dbraw/zinc/29/31/80/569293180.db2.gz DSBGQRZOJXSECT-FMPBVCJWSA-N 0 0 425.478 -0.103 10 0 in-vitro IBAERN C[NH+](C)C[C@H]1CCCC[C@@]1(O)c1cccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)c1 ZINC000077287260 569293138 /nfs/dbraw/zinc/29/31/38/569293138.db2.gz DSBGQRZOJXSECT-VZJHWJKYSA-N 0 0 425.478 -0.103 10 0 in-vitro IBAERN C[NH2+]C[C@@H](c1ccc(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1)C1(O)CCCCC1 ZINC000077291480 556847959 /nfs/dbraw/zinc/84/79/59/556847959.db2.gz UDNAJOOLWIWCAW-YKPCMBIXSA-N 0 0 425.478 -0.044 10 0 world IBAERN COC(=O)[C@H]1O[C@@H](OC(=O)N2C[C@@H]3C[C@H](C2)c2cc4nccnc4cc23)[C@H](O)[C@@H](O)[C@@H]1O ZINC000077320024 556999027 /nfs/dbraw/zinc/99/90/27/556999027.db2.gz DKKDSFOEFCTGID-MPBVKDOCSA-N 0 0 445.428 -0.367 10 0 in-vitro IBAERN Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C3 ZINC000084712255 563177518 /nfs/dbraw/zinc/17/75/18/563177518.db2.gz QVUPQEXKTXSMKX-IWUPOPMTSA-N 0 0 438.429 -0.294 10 0 IBAERN Cc1cc(O)c2c(=O)c3c(cc-2o1)O[C@@H](C(C)(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C3 ZINC000084732398 291307368 /nfs/dbraw/zinc/30/73/68/291307368.db2.gz KHWKLNXMSVVKCH-BQLFOJHWSA-N 0 0 438.429 -0.294 10 0 IBAERN C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1CN=C2C1=N[C@](Cl)(NC(=O)c1ccccc1)NC2=O ZINC000091352098 525887227 /nfs/dbraw/zinc/88/72/27/525887227.db2.gz UTGBPJKAZONVDQ-MAWFKUIXSA-N 0 0 437.840 -0.822 10 0 IBAERN C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1N1CN=C2C1=N[C@@](Cl)(NC(=O)c1ccccc1)NC2=O ZINC000091352099 525887679 /nfs/dbraw/zinc/88/76/79/525887679.db2.gz UTGBPJKAZONVDQ-WXCIVXEQSA-N 0 0 437.840 -0.822 10 0 IBAERN CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000100052961 568905182 /nfs/dbraw/zinc/90/51/82/568905182.db2.gz SQUHHTBVTRBESD-HYRJJDCZSA-N 0 0 432.378 -0.410 10 0 in-vitro IBAERN COC(=O)[C@H]1[C@H](c2ccccc2)[C@@H](C(=O)OC)S(=O)(=O)[C@H](CCN(C)C)S1(=O)=O ZINC000248122987 557295130 /nfs/dbraw/zinc/29/51/30/557295130.db2.gz NRHDRGSARBFDCN-GEEKYZPCSA-N 0 0 447.531 -0.026 10 0 IBAERN CCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000252500004 568639291 /nfs/dbraw/zinc/63/92/91/568639291.db2.gz SLUXVJGCIKDABB-AKVWJONGSA-N 0 0 446.405 -0.020 10 0 biogenic IBAERN CCC(=O)OC1[C@H](OC(C)=O)[C@H](OC(C)=O)C(OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000252500005 568639273 /nfs/dbraw/zinc/63/92/73/568639273.db2.gz SLUXVJGCIKDABB-IUEIGBEZSA-N 0 0 446.405 -0.020 10 0 biogenic IBAERN CCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000252500006 568639119 /nfs/dbraw/zinc/63/91/19/568639119.db2.gz SLUXVJGCIKDABB-QMROVXIMSA-N 0 0 446.405 -0.020 10 0 biogenic IBAERN CCC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000252500007 568639216 /nfs/dbraw/zinc/63/92/16/568639216.db2.gz SLUXVJGCIKDABB-RRQVMCLOSA-N 0 0 446.405 -0.020 10 0 biogenic IBAERN COc1ccc2ccc(=O)oc2c1C[C@@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O ZINC000514287742 568936752 /nfs/dbraw/zinc/93/67/52/568936752.db2.gz RCOHOGKJADLVIK-AITVQSCGSA-N 0 0 440.445 -0.700 10 0 IBAERN COc1ccc2ccc(=O)oc2c1C[C@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O ZINC000514287743 568936773 /nfs/dbraw/zinc/93/67/73/568936773.db2.gz RCOHOGKJADLVIK-IGNBPQAWSA-N 0 0 440.445 -0.700 10 0 IBAERN COc1ccc2ccc(=O)oc2c1C[C@H](O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O ZINC000514287744 568936796 /nfs/dbraw/zinc/93/67/96/568936796.db2.gz RCOHOGKJADLVIK-JJCDZGAWSA-N 0 0 440.445 -0.700 10 0 IBAERN COc1ccc2ccc(=O)oc2c1C[C@@H](O[C@@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)C(C)(C)O ZINC000514287745 568936787 /nfs/dbraw/zinc/93/67/87/568936787.db2.gz RCOHOGKJADLVIK-JTRYTRGKSA-N 0 0 440.445 -0.700 10 0 IBAERN