smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C(NCCCN1CCN(CCCNC(=O)Nc2cccc([N+](=O)[O-])c2)CC1)Nc1cccc([N+](=O)[O-])c1 ZINC000004934237 552489844 /nfs/dbraw/zinc/48/98/44/552489844.db2.gz QPAYFADGJLVFHC-UHFFFAOYSA-N 0 1 528.570 2.844 40 5 KFBBMN CCOC(=O)[C@H]1CCN2c3ccc([N+](=O)[O-])cc3C[C@]3(C(=O)NC(=O)N(c4ccc(OC)cc4)C3=O)[C@@H]2C1 ZINC000009234627 553224943 /nfs/dbraw/zinc/22/49/43/553224943.db2.gz HCHDLSARMLLYRF-KCMSVQPVSA-N 0 1 522.514 2.577 40 5 KFBBMN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1)S(C)(=O)=O ZINC000020456486 553653513 /nfs/dbraw/zinc/65/35/13/553653513.db2.gz SOVPIIQMDKTSKO-UHFFFAOYSA-N 0 1 519.561 2.504 40 5 KFBBMN CCOc1ccc(C(=O)NC(=S)Nc2cc(C(=O)OC)ccc2N2CCN(C)CC2)cc1[N+](=O)[O-] ZINC000021595977 553715257 /nfs/dbraw/zinc/71/52/57/553715257.db2.gz KCWLLXUEQAIXII-UHFFFAOYSA-N 0 1 501.565 2.659 40 5 KFBBMN Cc1ccc([N+](=O)[O-])cc1N(CC(=O)Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1)S(C)(=O)=O ZINC000044904561 554309763 /nfs/dbraw/zinc/30/97/63/554309763.db2.gz VRAFXRCELNLWDX-UHFFFAOYSA-N 0 1 519.561 2.504 40 5 KFBBMN COc1ccc(S(=O)(=O)Nc2cc([N+](=O)[O-])ccc2N(CCO)S(=O)(=O)c2ccc(OC)cc2)cc1 ZINC000059663345 554421591 /nfs/dbraw/zinc/42/15/91/554421591.db2.gz NQPPUYOCEWAJQG-UHFFFAOYSA-N 0 1 537.572 2.600 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000101601999 554804365 /nfs/dbraw/zinc/80/43/65/554804365.db2.gz HIXVBRFUDSGWCL-UIHGZKEASA-N 0 1 575.983 2.788 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cc(Cl)c(O)c(OC)c1 ZINC000101602005 554804334 /nfs/dbraw/zinc/80/43/34/554804334.db2.gz HIXVBRFUDSGWCL-DMGNWNAPSA-N 0 1 575.983 2.788 40 5 KFBBMN O=C1Nc2ccc(F)cc2[C@]12N[C@@H](Cc1ccc(O)cc1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000103519492 555424885 /nfs/dbraw/zinc/42/48/85/555424885.db2.gz JDDQEJKQYDPUEV-OYSWMMLKSA-N 0 1 502.458 2.607 40 5 KFBBMN O=C1Nc2ccc(F)cc2[C@]12N[C@H](Cc1ccc(O)cc1)[C@@H]1C(=O)N(c3cccc([N+](=O)[O-])c3)C(=O)[C@H]12 ZINC000103519494 555424882 /nfs/dbraw/zinc/42/48/82/555424882.db2.gz JDDQEJKQYDPUEV-FYBXHKAZSA-N 0 1 502.458 2.607 40 5 KFBBMN O=C1Nc2ccc([N+](=O)[O-])cc2[C@@]12N[C@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000104156708 571375695 /nfs/dbraw/zinc/37/56/95/571375695.db2.gz MSILVXJYXSPKRS-ZCOUOSKHSA-N 0 1 551.515 2.973 40 5 KFBBMN O=C1Nc2ccc([N+](=O)[O-])cc2[C@@]12N[C@@H](Cc1c[nH]c3ccccc13)[C@@H]1C(=O)N(c3ccc4c(c3)OCO4)C(=O)[C@H]12 ZINC000104156715 571375665 /nfs/dbraw/zinc/37/56/65/571375665.db2.gz MSILVXJYXSPKRS-VONISOPNSA-N 0 1 551.515 2.973 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000108287170 571423099 /nfs/dbraw/zinc/42/30/99/571423099.db2.gz DLTQKQNPSWGBRI-IDQDRXHYSA-N 0 1 554.537 2.637 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000108287177 571423066 /nfs/dbraw/zinc/42/30/66/571423066.db2.gz DLTQKQNPSWGBRI-KEBMYNNESA-N 0 1 554.537 2.637 40 5 KFBBMN COc1ccc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3OC)S(C)(=O)=O)cc2)c(OC)c1 ZINC000109023322 571428093 /nfs/dbraw/zinc/42/80/93/571428093.db2.gz CWLSIUGVVZJABA-UHFFFAOYSA-N 0 1 594.624 2.826 40 5 KFBBMN Cc1cc(C)nc(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3C)S(C)(=O)=O)cc2)n1 ZINC000139709003 571453625 /nfs/dbraw/zinc/45/36/25/571453625.db2.gz VBDGHORVHYCVLN-UHFFFAOYSA-N 0 1 548.603 2.516 40 5 KFBBMN Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(NC(=O)CSc3nc(-c4cc(Br)ccc4O)n[nH]3)cc21 ZINC000408544673 572216297 /nfs/dbraw/zinc/21/62/97/572216297.db2.gz WNKLBYTYIOXIKK-UHFFFAOYSA-N 0 1 534.352 2.769 40 5 KFBBMN COC(=O)c1ccc(N2CCN(C)CC2)c(NC(=S)NC(=O)c2ccc(N3CCCC3)c([N+](=O)[O-])c2)c1 ZINC000408572560 572257893 /nfs/dbraw/zinc/25/78/93/572257893.db2.gz KAPLPJTXGVEDCY-UHFFFAOYSA-N 0 1 526.619 2.860 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccccc1OCC ZINC000408737318 1059569474 /nfs/dbraw/zinc/56/94/74/1059569474.db2.gz BSQCLZSCYPYGMO-VLOXRPPESA-N 0 1 539.566 2.819 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccccc1OCC ZINC000408737321 1059569264 /nfs/dbraw/zinc/56/92/64/1059569264.db2.gz BSQCLZSCYPYGMO-WLJFKGHSSA-N 0 1 539.566 2.819 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(F)cc1 ZINC000408781581 1059571478 /nfs/dbraw/zinc/57/14/78/1059571478.db2.gz UPCQYZBJJGQHED-OLROSQPISA-N 0 1 513.503 2.560 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(F)cc1 ZINC000408781585 1059014796 /nfs/dbraw/zinc/01/47/96/1059014796.db2.gz UPCQYZBJJGQHED-ZMUHTPIZSA-N 0 1 513.503 2.560 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000408827959 1059576633 /nfs/dbraw/zinc/57/66/33/1059576633.db2.gz VMCNHCNAHCWUTD-PRWBYUBPSA-N 0 1 509.540 2.729 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000408827967 1059576670 /nfs/dbraw/zinc/57/66/70/1059576670.db2.gz VMCNHCNAHCWUTD-SRKIZSPNSA-N 0 1 509.540 2.729 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1cccc(OC)c1OCC ZINC000408907876 1059581345 /nfs/dbraw/zinc/58/13/45/1059581345.db2.gz PTKRAHDJBMCMJZ-IMEWXKHHSA-N 0 1 569.592 2.828 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1cccc(OC)c1OCC ZINC000408907877 1059581313 /nfs/dbraw/zinc/58/13/13/1059581313.db2.gz PTKRAHDJBMCMJZ-WVWKGNOCSA-N 0 1 569.592 2.828 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000408974500 1059627288 /nfs/dbraw/zinc/62/72/88/1059627288.db2.gz APEIWFVPSGRBED-VLOXRPPESA-N 0 1 539.566 2.819 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000408974501 1059627477 /nfs/dbraw/zinc/62/74/77/1059627477.db2.gz APEIWFVPSGRBED-WLJFKGHSSA-N 0 1 539.566 2.819 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(OCC)c1 ZINC000408989600 1059631626 /nfs/dbraw/zinc/63/16/26/1059631626.db2.gz UFFDASVCIRCCLN-JUTHHCEFSA-N 0 1 569.592 2.828 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(OC)c(O)c([N+](=O)[O-])c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1 ZINC000408989601 1059631741 /nfs/dbraw/zinc/63/17/41/1059631741.db2.gz UFFDASVCIRCCLN-VVOOWDFBSA-N 0 1 569.592 2.828 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(C)cc1 ZINC000409005548 1059632773 /nfs/dbraw/zinc/63/27/73/1059632773.db2.gz FDDCLBUGLUKVGM-FCYPAOMHSA-N 0 1 561.664 2.767 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(C)cc1 ZINC000409005550 1059632682 /nfs/dbraw/zinc/63/26/82/1059632682.db2.gz FDDCLBUGLUKVGM-KDSDTBODSA-N 0 1 561.664 2.767 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccc(OCC)cc1 ZINC000409008553 1059637909 /nfs/dbraw/zinc/63/79/09/1059637909.db2.gz XTTOQLVAAQRGBW-HPFVHPJRSA-N 0 1 591.690 2.857 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccc(OCC)cc1 ZINC000409008554 1059638757 /nfs/dbraw/zinc/63/87/57/1059638757.db2.gz XTTOQLVAAQRGBW-WHNPURCTSA-N 0 1 591.690 2.857 40 5 KFBBMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000409083472 1059671262 /nfs/dbraw/zinc/67/12/62/1059671262.db2.gz ASVQKOFOWOCCKT-HDFSHUSISA-N 0 1 634.759 2.781 40 5 KFBBMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000409083473 1059671298 /nfs/dbraw/zinc/67/12/98/1059671298.db2.gz ASVQKOFOWOCCKT-LAUBZIAYSA-N 0 1 634.759 2.781 40 5 KFBBMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@H]1c1ccccc1OC ZINC000409101461 1059675141 /nfs/dbraw/zinc/67/51/41/1059675141.db2.gz YJNFAKQCBRYXFC-QYTZQGLJSA-N 0 1 604.733 2.772 40 5 KFBBMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])ccc3N3CCN(C)CC3)c(=O)n2[C@@H]1c1ccccc1OC ZINC000409101464 1059675112 /nfs/dbraw/zinc/67/51/12/1059675112.db2.gz YJNFAKQCBRYXFC-RBRLEXCSSA-N 0 1 604.733 2.772 40 5 KFBBMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n2[C@@H]1c1cc(OC)ccc1OC ZINC000409106088 1059679474 /nfs/dbraw/zinc/67/94/74/1059679474.db2.gz MIKHYYOBBMZCHC-DKOMQPSQSA-N 0 1 582.635 2.743 40 5 KFBBMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n2[C@H]1c1cc(OC)ccc1OC ZINC000409106092 1059679689 /nfs/dbraw/zinc/67/96/89/1059679689.db2.gz MIKHYYOBBMZCHC-IZBTWGKQSA-N 0 1 582.635 2.743 40 5 KFBBMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n2[C@@H]1c1ccccc1OC ZINC000409106219 1059679624 /nfs/dbraw/zinc/67/96/24/1059679624.db2.gz MYZDPIFREYPMHP-QCHPHUCNSA-N 0 1 552.609 2.735 40 5 KFBBMN CCN(CC)C(=O)C1=C(C)N=c2s/c(=C\c3cc([N+](=O)[O-])cc(OC)c3O)c(=O)n2[C@H]1c1ccccc1OC ZINC000409106222 1059679533 /nfs/dbraw/zinc/67/95/33/1059679533.db2.gz MYZDPIFREYPMHP-VZIOXZNFSA-N 0 1 552.609 2.735 40 5 KFBBMN COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000409142187 1059698094 /nfs/dbraw/zinc/69/80/94/1059698094.db2.gz BZOSEGWSMCOXRP-XDHOZWIPSA-N 0 1 514.516 2.821 40 5 KFBBMN COc1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3N3CCOCC3)C2=O)cc([N+](=O)[O-])c1O ZINC000409197438 1059714956 /nfs/dbraw/zinc/71/49/56/1059714956.db2.gz FKNUZMSEJZETKH-XDHOZWIPSA-N 0 1 514.516 2.821 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)cc([N+](=O)[O-])c3O)c(=O)n2[C@@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409354968 1059728230 /nfs/dbraw/zinc/72/82/30/1059728230.db2.gz AXZWJYMFSVALRS-IDQDRXHYSA-N 0 1 554.537 2.637 40 5 KFBBMN CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(OC)cc([N+](=O)[O-])c3O)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1 ZINC000409354972 1059728266 /nfs/dbraw/zinc/72/82/66/1059728266.db2.gz AXZWJYMFSVALRS-KEBMYNNESA-N 0 1 554.537 2.637 40 5 KFBBMN COc1ccc(OC)c(NS(=O)(=O)c2ccc(NC(=O)CN(c3cc([N+](=O)[O-])ccc3OC)S(C)(=O)=O)cc2)c1 ZINC000409409617 1059041797 /nfs/dbraw/zinc/04/17/97/1059041797.db2.gz IXWRBTAMUBCPME-UHFFFAOYSA-N 0 1 594.624 2.826 40 5 KFBBMN