smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cn1c(N)c(C(=O)COC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c(=O)n(C)c1=O ZINC000002653357 554269397 /nfs/dbraw/zinc/26/93/97/554269397.db2.gz ZLNQYQUTFWDZOB-UHFFFAOYSA-N 0 0 466.472 -1.273 50 0 JAAARN Cn1c(N)c(C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2F)c(=O)n(C)c1=O ZINC000002654244 554270016 /nfs/dbraw/zinc/27/00/16/554270016.db2.gz OWJOJLGBNZKNGE-UHFFFAOYSA-N 0 0 484.462 -1.134 50 0 JAAARN Nn1cnn2c(SCC(=O)N3CCN(C(=O)CSc4nnc5n(N)cnn45)CC3)nnc12 ZINC000003117166 194227746 /nfs/dbraw/zinc/22/77/46/194227746.db2.gz DIKMIQGPPHILAW-UHFFFAOYSA-N 0 0 478.528 -2.852 50 0 JAAARN Cn1c(N)c(C(=O)COC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c(=O)n(C)c1=O ZINC000003244021 194249586 /nfs/dbraw/zinc/24/95/86/194249586.db2.gz ONIDPTPRTJYPFP-UHFFFAOYSA-N 0 0 466.472 -1.273 50 0 JAAARN C[C@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000003422046 194319158 /nfs/dbraw/zinc/31/91/58/194319158.db2.gz QIIWXGJEDDYIGU-QMMMGPOBSA-N 0 0 482.500 -1.236 50 0 JAAARN C[C@@H](NS(=O)(=O)c1cccc2nsnc21)C(=O)OCC(=O)c1c(N)n(C)c(=O)n(C)c1=O ZINC000003422047 194319174 /nfs/dbraw/zinc/31/91/74/194319174.db2.gz QIIWXGJEDDYIGU-MRVPVSSYSA-N 0 0 482.500 -1.236 50 0 JAAARN Nc1c(=O)[nH]c(=O)[nH]c1C(=O)OCC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000003434358 194323730 /nfs/dbraw/zinc/32/37/30/194323730.db2.gz RLIRPAQXULOZQP-UHFFFAOYSA-N 0 0 453.433 -1.538 50 0 JAAARN COC(=O)C1=CO[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]2[C@@H]1C=C[C@@]21C=C([C@H](C)O)C(=O)O1 ZINC000004098351 522900067 /nfs/dbraw/zinc/90/00/67/522900067.db2.gz AOPMSFXOYJXDNJ-IRFSQMTFSA-N 0 0 470.427 -2.379 50 0 biogenic,in-vitro JAAARN C[C@@H]([C@H]([NH3+])C(=O)N[C@@H](C(=O)[O-])[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](O)[C@@H]1O)[C@H](O)c1ccc(O)cn1 ZINC000004217134 194385101 /nfs/dbraw/zinc/38/51/01/194385101.db2.gz WWJFFVUVFNBJTN-JKEIIPFCSA-N 0 0 495.445 -3.477 50 0 in-vivo JAAARN O=C(CCS(=O)(=O)CCN1CCCC1)NCNC(=O)CCS(=O)(=O)CCN1CCCC1 ZINC000004427681 194389859 /nfs/dbraw/zinc/38/98/59/194389859.db2.gz MTBKGUWDVDBZLP-UHFFFAOYSA-N 0 0 480.653 -1.022 50 0 JAAARN O=C1CNC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@H]2CCCN12 ZINC000004536541 527012310 /nfs/dbraw/zinc/01/23/10/527012310.db2.gz WAOABPNIJIPSKM-RBSFLKMASA-N 0 0 462.507 -2.678 50 0 JAAARN O=C1CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]2CCCN12 ZINC000004536545 527012304 /nfs/dbraw/zinc/01/23/04/527012304.db2.gz WAOABPNIJIPSKM-SOUVJXGZSA-N 0 0 462.507 -2.678 50 0 JAAARN O=C1CNC(=O)[C@H]2CCCN2C(=O)CNC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H]2CCCN12 ZINC000004536547 527012174 /nfs/dbraw/zinc/01/21/74/527012174.db2.gz WAOABPNIJIPSKM-KFWWJZLASA-N 0 0 462.507 -2.678 50 0 JAAARN NC(=[NH2+])NCCC[C@H](NC(=O)CNC(=O)[C@@H](CC(=O)[O-])NC(=O)[C@H]([NH3+])CO)C(=O)NCC(=O)[O-] ZINC000005273798 554488095 /nfs/dbraw/zinc/48/80/95/554488095.db2.gz UVLWLKCNNYTXDT-KXUCPTDWSA-N 0 0 490.474 -5.669 50 0 JAAARN C[C@@]12C[C@@]3(O)O[C@@H](O1)[C@]1(COC(=O)c4ccccc4)[C@H]3C[C@@]12O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ZINC000008234328 554564333 /nfs/dbraw/zinc/56/43/33/554564333.db2.gz YKRGDOXKVOZESV-WRJNSLSBSA-N 0 0 480.466 -1.358 50 0 biogenic,in-vivo JAAARN CC(=O)N1C(=O)N(C(C)=O)[C@@H]2[C@@H]1N(C(C)=O)[C@@H]1[C@H](N(C(C)=O)C(=O)N1C(C)=O)N2C(C)=O ZINC000008398461 554573286 /nfs/dbraw/zinc/57/32/86/554573286.db2.gz FFQONOMRWUBAHF-GEEKYZPCSA-N 0 0 450.408 -1.337 50 0 JAAARN COC(=O)C(C(=O)OC)C(C(=O)OC)(C(=O)OC)C(Br)(C(=O)OC)C(=O)OC ZINC000008767018 554667659 /nfs/dbraw/zinc/66/76/59/554667659.db2.gz BFUOWSMICBSCCP-UHFFFAOYSA-N 0 0 471.209 -1.239 50 0 JAAARN CC[C@@H](C)N(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H]1CCS(=O)(=O)C1 ZINC000008824600 554711644 /nfs/dbraw/zinc/71/16/44/554711644.db2.gz XGLWYPOHUOEBFI-CHWSQXEVSA-N 0 0 469.520 -1.209 50 0 JAAARN CC[C@H](C)N(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@@H]1CCS(=O)(=O)C1 ZINC000008824603 554711652 /nfs/dbraw/zinc/71/16/52/554711652.db2.gz XGLWYPOHUOEBFI-QWHCGFSZSA-N 0 0 469.520 -1.209 50 0 JAAARN CC[C@@H](C)N(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1 ZINC000008824606 554711655 /nfs/dbraw/zinc/71/16/55/554711655.db2.gz XGLWYPOHUOEBFI-OLZOCXBDSA-N 0 0 469.520 -1.209 50 0 JAAARN CC[C@H](C)N(C(=O)COC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)[C@H]1CCS(=O)(=O)C1 ZINC000008824610 554711695 /nfs/dbraw/zinc/71/16/95/554711695.db2.gz XGLWYPOHUOEBFI-STQMWFEESA-N 0 0 469.520 -1.209 50 0 JAAARN O=C(CN(CC(=O)NCCO)C(=O)C(=O)N(CC(=O)NCCO)CC(=O)NCCO)NCCO ZINC000009034174 194508367 /nfs/dbraw/zinc/50/83/67/194508367.db2.gz MZXUAHBUONZZPW-UHFFFAOYSA-N 0 0 492.486 -6.922 50 0 JAAARN COC(=O)Cn1c(=O)c(C(=O)CSc2nnc(C)c(=O)n2N)c(N)n(Cc2ccccc2)c1=O ZINC000009119545 554910902 /nfs/dbraw/zinc/91/09/02/554910902.db2.gz YXCUAGYDTXZYHZ-UHFFFAOYSA-N 0 0 487.498 -1.238 50 0 JAAARN CN(C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O ZINC000009125121 194549171 /nfs/dbraw/zinc/54/91/71/194549171.db2.gz JZCKHXHAJZJXCD-UHFFFAOYSA-N 0 0 466.458 -1.423 50 0 JAAARN Cn1c(N)c(C(=O)COC(=O)[C@@H]2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O ZINC000009283993 555056241 /nfs/dbraw/zinc/05/62/41/555056241.db2.gz GBYBVDOMAAKTOE-ZDUSSCGKSA-N 0 0 450.473 -1.221 50 0 JAAARN Cn1c(N)c(C(=O)COC(=O)[C@H]2Cc3ccccc3CN2S(C)(=O)=O)c(=O)n(C)c1=O ZINC000009283994 555056229 /nfs/dbraw/zinc/05/62/29/555056229.db2.gz GBYBVDOMAAKTOE-CYBMUJFWSA-N 0 0 450.473 -1.221 50 0 JAAARN Cn1c2ncn(CC(=O)OCC(=O)Nc3cccc(S(N)(=O)=O)c3)c2c(=O)n(C)c1=O ZINC000009335447 194696535 /nfs/dbraw/zinc/69/65/35/194696535.db2.gz AGIZRVBFKYYIKZ-UHFFFAOYSA-N 0 0 450.433 -1.737 50 0 JAAARN Cn1c(N)c(C(=O)COC(=O)CCNS(=O)(=O)c2ccc3c(c2)OCCCO3)c(=O)n(C)c1=O ZINC000009389582 555150236 /nfs/dbraw/zinc/15/02/36/555150236.db2.gz HKXXHTLVWHTYIH-UHFFFAOYSA-N 0 0 496.498 -1.078 50 0 JAAARN CC(=O)Nc1ccc(S(=O)(=O)N(C)CC(=O)OCC(=O)c2c(N)n(C)c(=O)n(C)c2=O)cc1 ZINC000009442283 555214069 /nfs/dbraw/zinc/21/40/69/555214069.db2.gz AZYWNBWQGLPCGR-UHFFFAOYSA-N 0 0 481.487 -1.329 50 0 JAAARN CCN(CC(=O)N[C@@H]1CCS(=O)(=O)C1)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O ZINC000009492195 555271427 /nfs/dbraw/zinc/27/14/27/555271427.db2.gz OWKBOWXOQQVRQU-MRXNPFEDSA-N 0 0 491.570 -1.015 50 0 JAAARN CCN(CC(=O)N[C@H]1CCS(=O)(=O)C1)CC(=O)c1c(N)n(Cc2ccccc2)c(=O)n(C)c1=O ZINC000009492196 555271483 /nfs/dbraw/zinc/27/14/83/555271483.db2.gz OWKBOWXOQQVRQU-INIZCTEOSA-N 0 0 491.570 -1.015 50 0 JAAARN Cn1c2ncn(CC(=O)NCc3ccc(S(=O)(=O)N4CCOCC4)cc3)c2c(=O)n(C)c1=O ZINC000009549649 555348010 /nfs/dbraw/zinc/34/80/10/555348010.db2.gz XDGJKXPRWUCUDS-UHFFFAOYSA-N 0 0 476.515 -1.229 50 0 JAAARN COc1ccc(S(=O)(=O)N2CCO[C@@H]2CNC(=O)C(=O)NCC(OC)OC)cc1OC ZINC000009600407 555423250 /nfs/dbraw/zinc/42/32/50/555423250.db2.gz CSJGHIYSLRSJCE-OAHLLOKOSA-N 0 0 461.493 -1.098 50 0 JAAARN COc1ccc(S(=O)(=O)N2CCO[C@H]2CNC(=O)C(=O)NCC(OC)OC)cc1OC ZINC000009600408 555423252 /nfs/dbraw/zinc/42/32/52/555423252.db2.gz CSJGHIYSLRSJCE-HNNXBMFYSA-N 0 0 461.493 -1.098 50 0 JAAARN CN(CC(=O)N1CCN(c2ncccn2)CC1)S(=O)(=O)c1ccc2c(c1)c(=O)n(C)c(=O)n2C ZINC000009636555 555344095 /nfs/dbraw/zinc/34/40/95/555344095.db2.gz WEGHOKILZKGXHP-UHFFFAOYSA-N 0 0 487.542 -1.004 50 0 JAAARN CN1C(=O)C(=O)N(CC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2N2CCOCC2)C1=O ZINC000009737832 555469638 /nfs/dbraw/zinc/46/96/38/555469638.db2.gz LFKXYHJCVQOIMN-UHFFFAOYSA-N 0 0 495.514 -1.097 50 0 JAAARN COc1ccc(NS(=O)(=O)c2cn(C)c(=O)n(C)c2=O)cc1S(=O)(=O)N1CCOCC1 ZINC000009915523 195022882 /nfs/dbraw/zinc/02/28/82/195022882.db2.gz SKXFIKSGHXFZFF-UHFFFAOYSA-N 0 0 474.517 -1.086 50 0 JAAARN COC(CNC(=O)C(=O)NC[C@@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)OC ZINC000012080639 555903639 /nfs/dbraw/zinc/90/36/39/555903639.db2.gz ZBVSAZFBKNIWCK-HNNXBMFYSA-N 0 0 459.477 -1.344 50 0 JAAARN COC(CNC(=O)C(=O)NC[C@H]1OCCN1S(=O)(=O)c1ccc2c(c1)OCCO2)OC ZINC000012080640 555903653 /nfs/dbraw/zinc/90/36/53/555903653.db2.gz ZBVSAZFBKNIWCK-OAHLLOKOSA-N 0 0 459.477 -1.344 50 0 JAAARN CCOC(=O)CNC(=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](COC(C)=O)OC(C)=O ZINC000012368300 555960716 /nfs/dbraw/zinc/96/07/16/555960716.db2.gz IDEQJUMVPFFKJY-KANFNMMFSA-N 0 0 491.446 -1.044 50 0 JAAARN COCCn1cnc2c1c(=O)n(CC(=O)NN1CC(=O)NC1=O)c(=O)n2Cc1ccccc1 ZINC000012519927 522139567 /nfs/dbraw/zinc/13/95/67/522139567.db2.gz YNFPZWNTJCUYJV-UHFFFAOYSA-N 0 0 455.431 -1.363 50 0 JAAARN CCOC(=O)c1c[nH]nc1S(=O)(=O)N1CCN(S(=O)(=O)c2cc(C(N)=O)n(C)c2)CC1 ZINC000012529474 555999030 /nfs/dbraw/zinc/99/90/30/555999030.db2.gz BUNNJCDBVNAANY-UHFFFAOYSA-N 0 0 474.521 -1.281 50 0 JAAARN Cn1c2ncn(CC(=O)N3CCN(C(=O)[C@@H]4COc5ccccc5O4)CC3)c2c(=O)n(C)c1=O ZINC000012547317 556024022 /nfs/dbraw/zinc/02/40/22/556024022.db2.gz HIOFGRCJESWGMO-INIZCTEOSA-N 0 0 468.470 -1.056 50 0 JAAARN Cn1c2ncn(CC(=O)N3CCN(C(=O)[C@H]4COc5ccccc5O4)CC3)c2c(=O)n(C)c1=O ZINC000012547318 556024092 /nfs/dbraw/zinc/02/40/92/556024092.db2.gz HIOFGRCJESWGMO-MRXNPFEDSA-N 0 0 468.470 -1.056 50 0 JAAARN Cn1cnc2c1c(=O)n(CC(=O)N1CCN(C(=O)[C@@H]3COc4ccccc4O3)CC1)c(=O)n2C ZINC000012580560 556078820 /nfs/dbraw/zinc/07/88/20/556078820.db2.gz BGHPEAATFDNIJF-INIZCTEOSA-N 0 0 468.470 -1.056 50 0 JAAARN Cn1cnc2c1c(=O)n(CC(=O)N1CCN(C(=O)[C@H]3COc4ccccc4O3)CC1)c(=O)n2C ZINC000012580567 556078735 /nfs/dbraw/zinc/07/87/35/556078735.db2.gz BGHPEAATFDNIJF-MRXNPFEDSA-N 0 0 468.470 -1.056 50 0 JAAARN CC(=O)OC[C@H]1O[C@@H](n2cc(F)c(=O)[nH]c2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000012659550 195079448 /nfs/dbraw/zinc/07/94/48/195079448.db2.gz KFKKTSXEZGNSGC-OWVAZHOYSA-N 0 0 460.367 -1.069 50 0 biogenic JAAARN CCO[C@H]1[C@@H]([C@@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000012660672 195080710 /nfs/dbraw/zinc/08/07/10/195080710.db2.gz CUGLCHILWZWHBG-JYBNWBQYSA-N 0 0 451.469 -2.411 50 0 biogenic JAAARN CCO[C@H]1[C@@H]([C@H](O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2NC(C)=O)O[C@@H]2OC(C)(C)O[C@@H]21 ZINC000012660674 195080682 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