smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1ccc(S(=O)(=O)N(C)Cc2ccc(N(C)C)cc2)cc1NC(C)=O ZINC000007364818 204239541 /nfs/dbraw/zinc/23/95/41/204239541.db2.gz BWHAMDIVTLEVBM-UHFFFAOYSA-N 0 0 391.493 2.540 40 10 GFCBRN COc1ccc(N2CCN(c3nc(SC)nc(Cl)c3C=O)CC2)cc1 ZINC000224970146 206031920 /nfs/dbraw/zinc/03/19/20/206031920.db2.gz HYTCSYNSWIWVBQ-UHFFFAOYSA-N 0 0 378.885 3.000 40 10 GFCBRN COc1cc(N2CCOCC2)ccc1/C=C1\NC(=O)N(Cc2ccccc2)C1=O ZINC000409236123 532959057 /nfs/dbraw/zinc/95/90/57/532959057.db2.gz RDYIJMRNDQYRMF-UYRXBGFRSA-N 0 0 393.443 2.625 40 10 GFCBRN COC(=O)CN1C(=O)S/C(=C/c2ccc(N3CCCCC3)cc2OC)C1=O ZINC000409237413 533501754 /nfs/dbraw/zinc/50/17/54/533501754.db2.gz WOLYFSRNPMCLCV-MHWRWJLKSA-N 0 0 390.461 2.895 40 10 GFCBRN S=C(NCc1ccc(N2CCOCC2)cc1)Nc1ccc2c(c1)OCCO2 ZINC000053536016 132441132 /nfs/dbraw/zinc/44/11/32/132441132.db2.gz FWKCOPQPSYHYDZ-UHFFFAOYSA-N 0 0 385.489 2.781 40 10 GFCBRN CCCOC(=O)CN1C(=O)/C(=C2\c3ccccc3N(CC)C2=O)SC1=S ZINC000001809455 570426620 /nfs/dbraw/zinc/42/66/20/570426620.db2.gz KQKSTOYMSROYJX-PFONDFGASA-N 0 0 390.486 2.578 40 10 GFCBRN COC(=O)c1ccc(Cl)c(S(=O)(=O)NCc2ccc(N(C)C)cc2)c1 ZINC000027959113 570445688 /nfs/dbraw/zinc/44/56/88/570445688.db2.gz XZFJLPZZMDKXFI-UHFFFAOYSA-N 0 0 382.869 2.671 40 10 GFCBRN CCCCNC(=O)CCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000005008134 570653094 /nfs/dbraw/zinc/65/30/94/570653094.db2.gz QGRFRLMINQHQET-GDNBJRDFSA-N 0 0 392.502 2.923 40 10 GFCBRN COCCCNC=C1C(=O)N(C2=N[C@@H]3C=CC=C[C@@H]3S2)N=C1c1ccccc1 ZINC000006792996 570676383 /nfs/dbraw/zinc/67/63/83/570676383.db2.gz OCJDBQNSWHXJII-AJHSHLIFSA-N 0 0 394.500 2.709 40 10 GFCBRN CCCCCNC(C)=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1CC(=O)OC ZINC000017079269 570918032 /nfs/dbraw/zinc/91/80/32/570918032.db2.gz SFHQSIGEKCKXIK-AQTBWJFISA-N 0 0 388.424 2.914 40 10 GFCBRN COc1ccc(C=C2C(=O)NC(=S)NC2=O)c(Cc2ccccc2Cl)c1 ZINC000408868679 533433983 /nfs/dbraw/zinc/43/39/83/533433983.db2.gz NZTKZRXISHQUKZ-UHFFFAOYSA-N 0 0 386.860 2.854 40 10 GFCBRN O=C1N=C(N2CCN(c3ccccc3)CC2)S/C1=C\c1ccc(O)cc1O ZINC000013569992 136201149 /nfs/dbraw/zinc/20/11/49/136201149.db2.gz YVQWBGNLQKPQDZ-PDGQHHTCSA-N 0 0 381.457 2.890 40 10 GFCBRN CCN1C(=O)/C(=C/c2cc(Cl)c(OC(C)C)c(OC)c2)C(=O)NC1=S ZINC000409392485 528943430 /nfs/dbraw/zinc/94/34/30/528943430.db2.gz PRSCQNJHVYTUEM-IZZDOVSWSA-N 0 0 382.869 2.782 40 10 GFCBRN CCN(CCO)C(=O)CCCN1C(=O)/C(=C/c2cccs2)SC1=S ZINC000001894835 570585978 /nfs/dbraw/zinc/58/59/78/570585978.db2.gz UASYQTPERTZADU-QBFSEMIESA-N 0 0 384.548 2.570 40 10 GFCBRN COCCCNC=C1C(=O)N(C2=N[C@H]3C=CC=C[C@H]3S2)N=C1c1ccccc1 ZINC000004476851 570627801 /nfs/dbraw/zinc/62/78/01/570627801.db2.gz OCJDBQNSWHXJII-LJONUGOCSA-N 0 0 394.500 2.709 40 10 GFCBRN COC(=O)c1ccc(/C=C2\SC(=S)N(CC(=O)OC(C)C)C2=O)cc1 ZINC000001276869 570952303 /nfs/dbraw/zinc/95/23/03/570952303.db2.gz QCINPGPTEXPSSU-JYRVWZFOSA-N 0 0 379.459 2.626 40 10 GFCBRN Cc1nn(C)c2nc(C)cc(C(=O)N[C@H](C)c3ccc(N4CCOCC4)cc3)c12 ZINC000019716112 571037758 /nfs/dbraw/zinc/03/77/58/571037758.db2.gz GESZBGQAEXDLGP-OAHLLOKOSA-N 0 0 393.491 2.913 40 10 GFCBRN Cc1ccc(N(C[C@@H](O)[C@H](O)[C@H](O)CO)/N=N/c2ccc(Cl)cc2)cc1C ZINC000004772743 204074648 /nfs/dbraw/zinc/07/46/48/204074648.db2.gz QNASMSZUPZYADJ-XRRWRBOQSA-N 0 0 393.871 2.537 40 10 GFCBRN COc1ccc(-c2cc(N)c3c(c2O)C(=O)c2c(N)ccc(O)c2C3=O)cc1 ZINC000005319372 204126128 /nfs/dbraw/zinc/12/61/28/204126128.db2.gz OVPZEFAFTQSEJB-UHFFFAOYSA-N 0 0 376.368 2.713 40 10 GFCBRN Cc1cc([N+](=O)[O-])c(C)cc1-c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)o1 ZINC000005538869 204138392 /nfs/dbraw/zinc/13/83/92/204138392.db2.gz QROURVWVRODHLA-UHFFFAOYSA-N 0 0 383.360 2.905 40 10 GFCBRN COC(=O)C1=C(C)N(C[C@H]2CCCO2)C(=O)/C1=C\c1cc(OC)ccc1OC ZINC000409001311 533265489 /nfs/dbraw/zinc/26/54/89/533265489.db2.gz PBBWCLIJSZXQPJ-FEEIMYBTSA-N 0 0 387.432 2.555 40 10 GFCBRN COc1ccc(N2CCN([C@H](c3nnnn3Cc3ccco3)C(C)C)CC2)cc1 ZINC000057671192 570368689 /nfs/dbraw/zinc/36/86/89/570368689.db2.gz HUCCVXAJLHQMOD-FQEVSTJZSA-N 0 0 396.495 2.842 40 10 GFCBRN CCOc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Cl)c1OCC ZINC000059139739 570650681 /nfs/dbraw/zinc/65/06/81/570650681.db2.gz NRQDJTXKABJKQZ-UHFFFAOYSA-N 0 0 382.869 2.736 40 10 GFCBRN Cc1cc(C)c([N+](=O)[O-])cc1-c1ccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)o1 ZINC000408718095 231104885 /nfs/dbraw/zinc/10/48/85/231104885.db2.gz JDDACXBFLVIEIN-UHFFFAOYSA-N 0 0 383.360 2.905 40 10 GFCBRN Cc1cc(C)n(C(=O)N[C@@H]2C[C@@H]3c4cccc5c4c(cn5C)C[C@H]3N(C)C2)n1 ZINC000005419680 204130708 /nfs/dbraw/zinc/13/07/08/204130708.db2.gz WGPJQOGQDROQGQ-YVWKXTFCSA-N 0 0 377.492 2.962 40 10 in-man GFCBRN CCOC(=O)/C(C1=NC(=O)/C(=C/c2ccco2)S1)=C1/NN=C(c2ccco2)O1 ZINC000006438901 204177983 /nfs/dbraw/zinc/17/79/83/204177983.db2.gz SMZSFRYPXBCWPH-KQAPPASVSA-N 0 0 399.384 2.642 40 10 GFCBRN O=C1c2sc(=NS(=O)(=O)c3ccccc3)sc2C(=O)c2ccccc21 ZINC000255189361 206151412 /nfs/dbraw/zinc/15/14/12/206151412.db2.gz PHUFAJDSYKASRZ-UHFFFAOYSA-N 0 0 387.463 2.875 40 10 GFCBRN CN(C)c1ccc(CNC(=O)c2cccc(N3CCCCS3(=O)=O)c2)cc1 ZINC000224512965 136207087 /nfs/dbraw/zinc/20/70/87/136207087.db2.gz BNXPRUQKOQAUQK-UHFFFAOYSA-N 0 0 387.505 2.613 40 10 GFCBRN CN(C)c1ccc(CNC(=O)c2ccc(N3CCCCS3(=O)=O)cc2)cc1 ZINC000224510500 136207126 /nfs/dbraw/zinc/20/71/26/136207126.db2.gz BXGMHKPEGMRVNU-UHFFFAOYSA-N 0 0 387.505 2.613 40 10 GFCBRN CCOC(=O)[C@@H](C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O ZINC000409095795 527729032 /nfs/dbraw/zinc/72/90/32/527729032.db2.gz JILBHQNAXCMEBA-MLDYKZIASA-N 0 0 390.461 2.511 40 10 GFCBRN CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3C)o2)C(=O)NC1=S ZINC000409391672 528943156 /nfs/dbraw/zinc/94/31/56/528943156.db2.gz KMRLPJXFGUZPKR-XNTDXEJSSA-N 0 0 398.440 2.688 40 10 GFCBRN Cc1cc([C@H]2[C@H](c3ccccn3)NC(=S)N2CCO)c(C)n1-c1ccccn1 ZINC000223567728 570471605 /nfs/dbraw/zinc/47/16/05/570471605.db2.gz FTCYGCCPHFSHFA-PMACEKPBSA-N 0 0 393.516 2.849 40 10 GFCBRN Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccncc3)C2=O)c(C)n1-c1cc[nH+]cc1 ZINC000409394383 231201204 /nfs/dbraw/zinc/20/12/04/231201204.db2.gz ZRYFZLGTTPVBSR-LDADJPATSA-N 0 0 387.399 2.551 40 10 GFCBRN CCN(CCO)C(=O)CN1C(=O)/C(=C/C(C)=C/c2ccccc2)SC1=S ZINC000004745644 204073704 /nfs/dbraw/zinc/07/37/04/204073704.db2.gz QHICXLNWYAGCSQ-YUTYINLDSA-N 0 0 390.530 2.675 40 10 GFCBRN O=C(C1CC1)N1CCc2cc(S(=O)(=O)Nc3ccc4c(c3)OCO4)ccc21 ZINC000004884728 204086824 /nfs/dbraw/zinc/08/68/24/204086824.db2.gz ZUNKNSOILZAXSV-UHFFFAOYSA-N 0 0 386.429 2.515 40 10 GFCBRN COC(=O)COc1ccccc1/C=C1\SC(NC(=O)c2ccccc2)=NC1=O ZINC000409138230 533570869 /nfs/dbraw/zinc/57/08/69/533570869.db2.gz ZQAPWGLMZBNKKH-WJDWOHSUSA-N 0 0 396.424 2.639 40 10 GFCBRN CNS(=O)(=O)c1cccc(C(=O)NCc2ccc(N3CCCCC3)cc2)c1 ZINC000062225674 136156334 /nfs/dbraw/zinc/15/63/34/136156334.db2.gz VKHQTWBFVWCPNU-UHFFFAOYSA-N 0 0 387.505 2.515 40 10 GFCBRN CCOC(=O)[C@H](C)N1C(=O)S/C(=C/c2ccc(N3CCOCC3)cc2)C1=O ZINC000409095794 527957222 /nfs/dbraw/zinc/95/72/22/527957222.db2.gz JILBHQNAXCMEBA-HKJJFUAXSA-N 0 0 390.461 2.511 40 10 GFCBRN CC(=O)[C@H](N=Nc1ccc(S(N)(=O)=O)cc1)C(=O)Nc1ccc(Cl)cc1 ZINC000104124358 570298079 /nfs/dbraw/zinc/29/80/79/570298079.db2.gz QZGQOBLEGFRIGY-ANNUQZOISA-N 0 0 394.840 2.667 40 10 GFCBRN CCOc1c(Br)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OC ZINC000006950780 570751432 /nfs/dbraw/zinc/75/14/32/570751432.db2.gz DQSKEQSRLXREJU-XFFZJAGNSA-N 0 0 385.283 2.934 40 10 GFCBRN CCCOC(=O)CN1C(=O)/C(=C/c2ccc(C(=O)OC)cc2)SC1=S ZINC000001809416 206212412 /nfs/dbraw/zinc/21/24/12/206212412.db2.gz CYMFBKUZHMWNME-LCYFTJDESA-N 0 0 379.459 2.628 40 10 GFCBRN Cc1nnc(NC(=O)CCN2C(=O)/C(=C\c3ccco3)SC2=S)s1 ZINC000004745534 206214563 /nfs/dbraw/zinc/21/45/63/206214563.db2.gz HGXWAOGWSLJFTM-JXMROGBWSA-N 0 0 380.476 2.670 40 10 GFCBRN COc1cc2c(cc1/C=C1\SC(=S)N(C[C@H]3CCCO3)C1=O)OCO2 ZINC000409086118 533152966 /nfs/dbraw/zinc/15/29/66/533152966.db2.gz YMVMSRWRGQANHH-HJCFUPBFSA-N 0 0 379.459 2.804 40 10 GFCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1Cc1cc(C)cc(C)c1 ZINC000408873242 533717680 /nfs/dbraw/zinc/71/76/80/533717680.db2.gz PJBJGMIVRHTXGW-UHFFFAOYSA-N 0 0 380.469 2.817 40 10 GFCBRN O=C1N/C(=C\c2ccc(N3CCOCC3)c(F)c2)C(=O)N1Cc1ccccc1F ZINC000409127416 534780711 /nfs/dbraw/zinc/78/07/11/534780711.db2.gz CPILOOWQCXOZRB-PDGQHHTCSA-N 0 0 399.397 2.894 40 10 GFCBRN CCCN1C(=O)C(=Cc2cc(Br)c(OC)c(OC)c2)NC1=S ZINC000409077480 528162618 /nfs/dbraw/zinc/16/26/18/528162618.db2.gz DYGQLUIFBJQVPZ-XFFZJAGNSA-N 0 0 385.283 2.934 40 10 GFCBRN CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1cccc(C)c1 ZINC000113833825 528256542 /nfs/dbraw/zinc/25/65/42/528256542.db2.gz BAFBLEQBVICIIC-UHFFFAOYSA-N 0 0 396.468 2.887 40 10 GFCBRN CCCCN1C(=O)/C(=C/N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)SC1=S ZINC000217527394 570317707 /nfs/dbraw/zinc/31/77/07/570317707.db2.gz FDQNUJSHAAFABS-XKSMIVTLSA-N 0 0 389.546 2.769 40 10 GFCBRN CN(c1ccccc1C(=O)NCc1ccc(N2CCCC2)cc1)S(C)(=O)=O ZINC000013613114 570762976 /nfs/dbraw/zinc/76/29/76/570762976.db2.gz ANDMQFUXJVIVLC-UHFFFAOYSA-N 0 0 387.505 2.613 40 10 GFCBRN CC(=O)N1C(=O)/C(=C2\SC(=S)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000005552079 204139060 /nfs/dbraw/zinc/13/90/60/204139060.db2.gz CHWYQQYEIGMSAT-PFONDFGASA-N 0 0 384.438 2.944 40 10 GFCBRN CN1C(=O)C(=Cc2c(O)ccc3cc(Br)ccc32)C(=O)N(C)C1=O ZINC000018209530 551113893 /nfs/dbraw/zinc/11/38/93/551113893.db2.gz VVHWNDJBDIVDTJ-UHFFFAOYSA-N 0 0 389.205 2.742 40 10 GFCBRN COc1ccc(N2CCN(C(=O)C(Cl)(Cl)Cl)CC2)c([N+](=O)[O-])c1 ZINC000033731843 551133826 /nfs/dbraw/zinc/13/38/26/551133826.db2.gz CUIYSUBLYJQJQU-UHFFFAOYSA-N 0 0 382.631 2.622 40 10 GFCBRN COc1cccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=C3N=CNN32)c1O ZINC000408624946 570376033 /nfs/dbraw/zinc/37/60/33/570376033.db2.gz WEVNUCWUDVVJAY-KRWDZBQOSA-N 0 0 377.404 2.573 40 10 GFCBRN O=[N+]([O-])c1cccc(CS(=O)(=O)NCc2ccc(N3CCCC3)cc2)c1 ZINC000030751498 570494282 /nfs/dbraw/zinc/49/42/82/570494282.db2.gz ZWNGBRZTIAWDHU-UHFFFAOYSA-N 0 0 375.450 2.815 40 10 GFCBRN Cc1nn(C)c2nc(C)cc(C(=O)N[C@@H](C)c3ccc(N4CCOCC4)cc3)c12 ZINC000019716113 571038026 /nfs/dbraw/zinc/03/80/26/571038026.db2.gz GESZBGQAEXDLGP-HNNXBMFYSA-N 0 0 393.491 2.913 40 10 GFCBRN COc1cc([C@H](Nc2ncccn2)c2cc3c(cc2O)OCO3)cc(OC)c1O ZINC000006403492 204177157 /nfs/dbraw/zinc/17/71/57/204177157.db2.gz GTGJTMPKMGOJHT-SFHVURJKSA-N 0 0 397.387 2.835 40 10 GFCBRN CCOC(=O)C1=NN(c2ccccc2)C(=O)/C1=C/NC(=S)Nc1ccccc1 ZINC000104304795 205650755 /nfs/dbraw/zinc/65/07/55/205650755.db2.gz MTDMWSBNOFOCKZ-DTQAZKPQSA-N 0 0 394.456 2.823 40 10 GFCBRN Cc1ccc(N(C[C@@H](O)[C@H](O)[C@@H](O)CO)/N=N/c2ccc(Cl)cc2)cc1C ZINC000013739002 205889852 /nfs/dbraw/zinc/88/98/52/205889852.db2.gz QNASMSZUPZYADJ-ICMABPITSA-N 0 0 393.871 2.537 40 10 GFCBRN COc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCc1cc(C)cc(C)c1 ZINC000408879901 533717539 /nfs/dbraw/zinc/71/75/39/533717539.db2.gz FZWAOOKHDSBPLV-UHFFFAOYSA-N 0 0 396.468 2.805 40 10 GFCBRN CCC[C@@H](c1nnnn1Cc1ccco1)N1CCN(c2ccc(OC)cc2)CC1 ZINC000057671157 570368261 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