smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)C1=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001752093 551693366 /nfs/dbraw/zinc/69/33/66/551693366.db2.gz PEWAKNIHUNAFFO-UWKDKTGGSA-N 0 0 552.521 1.367 50 5 KDBARN CCOC(=O)C1=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001752101 551693374 /nfs/dbraw/zinc/69/33/74/551693374.db2.gz PEWAKNIHUNAFFO-PNDHZVEESA-N 0 0 552.521 1.367 50 5 KDBARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3cccc([N+](=O)[O-])c3)sc2=C(C(=O)OC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001828421 551710712 /nfs/dbraw/zinc/71/07/12/551710712.db2.gz KDMOAKDWMIXBCI-PNDHZVEESA-N 0 0 552.521 1.367 50 5 KDBARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3cccc([N+](=O)[O-])c3)sc2=C(C(=O)OC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001828423 551710676 /nfs/dbraw/zinc/71/06/76/551710676.db2.gz KDMOAKDWMIXBCI-UWKDKTGGSA-N 0 0 552.521 1.367 50 5 KDBARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)sc2=C(C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001829819 551710995 /nfs/dbraw/zinc/71/09/95/551710995.db2.gz CRLPJTWAZVSIKV-FSEPTYSPSA-N 0 0 552.521 1.367 50 5 KDBARN CCOC(=O)C1=C(N)n2c(=O)/c(=C/c3ccc([N+](=O)[O-])cc3)sc2=C(C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001829821 551710981 /nfs/dbraw/zinc/71/09/81/551710981.db2.gz CRLPJTWAZVSIKV-XUDLPTGHSA-N 0 0 552.521 1.367 50 5 KDBARN CCOC(=O)C1=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000001864866 551717744 /nfs/dbraw/zinc/71/77/44/551717744.db2.gz NEMROETYZCNIPI-XLXASQRYSA-N 0 0 566.548 1.757 50 5 KDBARN CCOC(=O)C1=c2s/c(=C\c3cccc([N+](=O)[O-])c3)c(=O)n2C(N)=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000001864869 551717780 /nfs/dbraw/zinc/71/77/80/551717780.db2.gz NEMROETYZCNIPI-OVCORXIESA-N 0 0 566.548 1.757 50 5 KDBARN CCOC(=O)C1=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C(=O)OC)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001899588 551730264 /nfs/dbraw/zinc/73/02/64/551730264.db2.gz SOHBWBSGQTZOSC-XUDLPTGHSA-N 0 0 552.521 1.367 50 5 KDBARN CCOC(=O)C1=c2s/c(=C\c3ccc([N+](=O)[O-])cc3)c(=O)n2C(N)=C(C(=O)OC)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000001899590 551730240 /nfs/dbraw/zinc/73/02/40/551730240.db2.gz SOHBWBSGQTZOSC-FSEPTYSPSA-N 0 0 552.521 1.367 50 5 KDBARN COc1ccc(CCNC(=O)c2cc3c(nc4ccccn4c3=O)n(CCCN3CCOCC3)c2=N)cc1 ZINC000002242446 551799371 /nfs/dbraw/zinc/79/93/71/551799371.db2.gz GKQOJHRYHPPXOB-UHFFFAOYSA-N 0 0 516.602 1.832 50 5 KDBARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C(C)=O)C3=O)c(=O)n2[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000002278168 551805753 /nfs/dbraw/zinc/80/57/53/551805753.db2.gz JKLRYJZMNSTDEN-AGGMBTAESA-N 0 0 532.534 1.970 50 5 KDBARN CCOC(=O)C1=C(C)N=c2s/c(=C3/c4ccccc4N(C(C)=O)C3=O)c(=O)n2[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000002278170 551805727 /nfs/dbraw/zinc/80/57/27/551805727.db2.gz 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KDBARN COc1ccc(CCn2c(=N)c(C(=O)NCCN3CCOCC3)cc3c2nc2ccccn2c3=O)cc1 ZINC000002436991 552119013 /nfs/dbraw/zinc/11/90/13/552119013.db2.gz WDBHAHBJUJZYNR-UHFFFAOYSA-N 0 0 502.575 1.442 50 5 KDBARN Cc1cccn2c1nc1c(cc(C(=O)NCc3ccc4c(c3)OCO4)c(=N)n1CCN1CCOCC1)c2=O ZINC000002440161 552119463 /nfs/dbraw/zinc/11/94/63/552119463.db2.gz DFLGWRUGMZSAML-UHFFFAOYSA-N 0 0 516.558 1.428 50 5 KDBARN COc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccc(Br)cc2)c([N+](=O)[O-])c1 ZINC000002876120 552207677 /nfs/dbraw/zinc/20/76/77/552207677.db2.gz HGUYTONRKKPIGM-UHFFFAOYSA-N 0 0 516.326 1.504 50 5 KDBARN COc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)S(C)(=O)=O ZINC000002877508 552207966 /nfs/dbraw/zinc/20/79/66/552207966.db2.gz UTZMYGJXWVUIHI-UHFFFAOYSA-N 0 0 528.565 1.029 50 5 KDBARN COc1ccc([N+](=O)[O-])c(-n2c(=O)c3cc4c(cc3c2=O)c(=O)n(-c2cc(OC)ccc2[N+](=O)[O-])c4=O)c1 ZINC000003143269 552295895 /nfs/dbraw/zinc/29/58/95/552295895.db2.gz WNBIVNRCJKGNMD-UHFFFAOYSA-N 0 0 518.394 1.724 50 5 KDBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@H](C)O ZINC000003295083 552342550 /nfs/dbraw/zinc/34/25/50/552342550.db2.gz DDWPOUJUTDJNMU-VOJFVSQTSA-N 0 0 501.901 1.466 50 5 KDBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O ZINC000003295086 552342518 /nfs/dbraw/zinc/34/25/18/552342518.db2.gz DDWPOUJUTDJNMU-ZMZPIMSZSA-N 0 0 501.901 1.466 50 5 KDBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@H](C)O ZINC000003295088 552342531 /nfs/dbraw/zinc/34/25/31/552342531.db2.gz DDWPOUJUTDJNMU-BBATYDOGSA-N 0 0 501.901 1.466 50 5 KDBARN COc1ccc([N+](=O)[O-])cc1NC(=O)COC(=O)[C@H](NS(=O)(=O)c1ccc(Cl)cc1)[C@@H](C)O ZINC000003295090 552342563 /nfs/dbraw/zinc/34/25/63/552342563.db2.gz DDWPOUJUTDJNMU-ADLMAVQZSA-N 0 0 501.901 1.466 50 5 KDBARN Cn1c(N)c(C(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c(=O)n(C)c1=O ZINC000003297296 552343922 /nfs/dbraw/zinc/34/39/22/552343922.db2.gz CPRCSVAGZHXCAY-UHFFFAOYSA-N 0 0 500.851 1.499 50 5 KDBARN CC(=O)N[C@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000004018303 552429112 /nfs/dbraw/zinc/42/91/12/552429112.db2.gz LKCUHQAOSYXGTB-RTOKGZNSSA-N 0 0 716.792 1.876 50 5 KDBARN CC(=O)N[C@H](CC(C)C)C(=O)NCC(=O)NCC(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000004018305 552429176 /nfs/dbraw/zinc/42/91/76/552429176.db2.gz LKCUHQAOSYXGTB-IWWXRALLSA-N 0 0 716.792 1.876 50 5 KDBARN CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000004065529 552432419 /nfs/dbraw/zinc/43/24/19/552432419.db2.gz JYMCGYKBRPUUDP-UWVAXJGDSA-N 0 0 565.624 1.703 50 5 KDBARN CC(C)C[C@H](NC(=O)[C@@H](C)NC(=O)OC(C)(C)C)C(=O)NCC(=O)N[C@H](C)C(=O)OCc1ccc([N+](=O)[O-])cc1 ZINC000004065533 552432478 /nfs/dbraw/zinc/43/24/78/552432478.db2.gz JYMCGYKBRPUUDP-HLIPFELVSA-N 0 0 565.624 1.703 50 5 KDBARN O=C(CN1C(=O)c2ccc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc2C1=O)NCC(=O)OCC(=O)c1cccc([N+](=O)[O-])c1 ZINC000004211680 552449330 /nfs/dbraw/zinc/44/93/30/552449330.db2.gz VZKPVTHKUXJKDM-UHFFFAOYSA-N 0 0 632.494 1.681 50 5 KDBARN O=C1c2cc(S(=O)(=O)NC[C@@H]3CCCO3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)NC[C@@H]1CCCO1)cc2[N+](=O)[O-] ZINC000004531333 552463195 /nfs/dbraw/zinc/46/31/95/552463195.db2.gz GOGWDUZGWSHYKX-KBPBESRZSA-N 0 0 596.596 1.629 50 5 KDBARN O=C1c2cc(S(=O)(=O)NC[C@H]3CCCO3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)NC[C@@H]1CCCO1)cc2[N+](=O)[O-] ZINC000004531334 552463189 /nfs/dbraw/zinc/46/31/89/552463189.db2.gz GOGWDUZGWSHYKX-OKILXGFUSA-N 0 0 596.596 1.629 50 5 KDBARN O=C1c2cc(S(=O)(=O)NC[C@H]3CCCO3)cc([N+](=O)[O-])c2-c2c1cc(S(=O)(=O)NC[C@H]1CCCO1)cc2[N+](=O)[O-] ZINC000004531336 552463177 /nfs/dbraw/zinc/46/31/77/552463177.db2.gz GOGWDUZGWSHYKX-ZIAGYGMSSA-N 0 0 596.596 1.629 50 5 KDBARN COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3CCN(C)CC3)c2c1=O ZINC000004799562 552486440 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507.565 1.347 50 5 KDBARN CSCC[C@@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)NCC(C)C ZINC000008687898 553116811 /nfs/dbraw/zinc/11/68/11/553116811.db2.gz KEYCTCPZQYPVRK-GOSISDBHSA-N 0 0 532.641 1.465 50 5 KDBARN CSCC[C@H](Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-])C(=O)OCC(=O)NCC(C)C ZINC000008687899 553116818 /nfs/dbraw/zinc/11/68/18/553116818.db2.gz KEYCTCPZQYPVRK-SFHVURJKSA-N 0 0 532.641 1.465 50 5 KDBARN Cn1c2nc(N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)n(CC(=O)c3ccccc3)c2c(=O)n(C)c1=O ZINC000008856520 553167488 /nfs/dbraw/zinc/16/74/88/553167488.db2.gz DVUGGIGYCVAFBM-UHFFFAOYSA-N 0 0 503.519 1.551 50 5 KDBARN CCOC(=O)[C@H](Cc1cc([N+](=O)[O-])ccc1OC)NC(=O)CCC(=O)Nc1ccc(S(N)(=O)=O)cc1 ZINC000008995980 553197151 /nfs/dbraw/zinc/19/71/51/553197151.db2.gz WNOUGJRLOYLFFR-SFHVURJKSA-N 0 0 522.536 1.260 50 5 KDBARN CC(=O)Nc1ccc(S(=O)(=O)N2CCN(c3ccc([N+](=O)[O-])c(N4CCN(C)CC4)c3)CC2)cc1 ZINC000009554008 553278782 /nfs/dbraw/zinc/27/87/82/553278782.db2.gz OHOFJYIWKPVGLR-UHFFFAOYSA-N 0 0 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