smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1 ZINC000003946742 561690121 /nfs/dbraw/zinc/69/01/21/561690121.db2.gz RCMQHQAAIDPTGY-RUZDIDTESA-N 0 3 592.653 3.117 1 5 KGBFHN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000003952656 561690668 /nfs/dbraw/zinc/69/06/68/561690668.db2.gz AXXIDQZJAQSNEN-VWLOTQADSA-N 0 3 593.637 3.415 1 5 KGBFHN COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(CNc2ccc([N+](=O)[O-])c3nonc32)CC1 ZINC000013521818 561717163 /nfs/dbraw/zinc/71/71/63/561717163.db2.gz ZPWPLRROIGBSKT-UHFFFAOYSA-N 0 3 504.931 3.356 1 5 KGBFHN CCC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1 ZINC000014294858 561739470 /nfs/dbraw/zinc/73/94/70/561739470.db2.gz RCMQHQAAIDPTGY-VWLOTQADSA-N 0 3 592.653 3.117 1 5 KGBFHN COC(=O)C1=C(C)NC(=O)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000014300295 561739572 /nfs/dbraw/zinc/73/95/72/561739572.db2.gz AXXIDQZJAQSNEN-RUZDIDTESA-N 0 3 593.637 3.415 1 5 KGBFHN CN(C)CCN(C)CCNC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(NNC(=S)N[C@@H]2Cc3ccccc3Cc3ccccc32)c([N+](=O)[O-])c1 ZINC000026272929 561777568 /nfs/dbraw/zinc/77/75/68/561777568.db2.gz UREJLBKDINLTDV-JSOSNVBQSA-N 0 3 708.911 3.037 1 5 KGBFHN CN(C)CCN(C)CCNC(=O)c1cccn1S(=O)(=O)c1ccc(NNC(=S)NC(c2ccccc2)c2ccccc2)c([N+](=O)[O-])c1 ZINC000026276346 561778332 /nfs/dbraw/zinc/77/83/32/561778332.db2.gz WSFHOWFAVMCVBX-UHFFFAOYSA-N 0 3 678.841 3.437 1 5 KGBFHN Cc1c2c(cc3c1ccnc3C(=O)NCCN(C)C)c1cc(OC(=O)N3CCN(C)CC3)ccc1n2C ZINC000026293289 561780844 /nfs/dbraw/zinc/78/08/44/561780844.db2.gz XVZJULQBRMOTHU-UHFFFAOYSA-N 0 3 502.619 3.226 1 5 KGBFHN CC(C)(C)NC(=O)[C@H]1N(C(=O)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@@H](N)Cc2ccccc2)CSC1(C)C ZINC000026657110 561809556 /nfs/dbraw/zinc/80/95/56/561809556.db2.gz FVYVOMPXEYJCHJ-FDFHNCONSA-N 0 3 542.658 3.285 1 5 KGBFHN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)N[C@]12CCC(=O)[C@@H]3Oc4c5c(ccc4O)C[C@H]1N(CC1CC1)CC[C@]532 ZINC000026940446 561828056 /nfs/dbraw/zinc/82/80/56/561828056.db2.gz USUATCCCIDHRPH-DNIKMYEQSA-N 0 3 515.566 3.271 1 5 KGBFHN COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027526559 561866282 /nfs/dbraw/zinc/86/62/82/561866282.db2.gz PAPWWRYYLPOWNO-MHZLTWQESA-N 0 3 575.666 3.028 1 5 KGBFHN COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027526561 561866315 /nfs/dbraw/zinc/86/63/15/561866315.db2.gz PAPWWRYYLPOWNO-HHHXNRCGSA-N 0 3 575.666 3.028 1 5 KGBFHN CCC1=C(C(=O)NC)[C@@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1 ZINC000027546849 561866883 /nfs/dbraw/zinc/86/68/83/561866883.db2.gz QYNUTROASKYRGA-AREMUKBSSA-N 0 3 606.680 3.378 1 5 KGBFHN CCC1=C(C(=O)NC)[C@H](c2ccc([N+](=O)[O-])cc2)N(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)C(=O)N1 ZINC000027546855 561866886 /nfs/dbraw/zinc/86/68/86/561866886.db2.gz QYNUTROASKYRGA-SANMLTNESA-N 0 3 606.680 3.378 1 5 KGBFHN CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027563662 561871556 /nfs/dbraw/zinc/87/15/56/561871556.db2.gz CAAOWRJNPRFDJE-MUUNZHRXSA-N 0 3 589.693 3.289 1 5 KGBFHN CNC(=O)C1=C(C)NC(C)=C(C(=O)NCCCN2CCC(C(=O)OC)(c3ccccc3)CC2)[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000027563665 561871519 /nfs/dbraw/zinc/87/15/19/561871519.db2.gz CAAOWRJNPRFDJE-NDEPHWFRSA-N 0 3 589.693 3.289 1 5 KGBFHN COCCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564086 561871688 /nfs/dbraw/zinc/87/16/88/561871688.db2.gz XRPJJJVZPOUKHY-LJAQVGFWSA-N 0 3 619.719 3.045 1 5 KGBFHN COCCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564089 561871663 /nfs/dbraw/zinc/87/16/63/561871663.db2.gz XRPJJJVZPOUKHY-GDLZYMKVSA-N 0 3 619.719 3.045 1 5 KGBFHN CC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564117 561871702 /nfs/dbraw/zinc/87/17/02/561871702.db2.gz SNGBYOSTSPYKJF-NDEPHWFRSA-N 0 3 559.667 3.444 1 5 KGBFHN CC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564119 561871622 /nfs/dbraw/zinc/87/16/22/561871622.db2.gz SNGBYOSTSPYKJF-MUUNZHRXSA-N 0 3 559.667 3.444 1 5 KGBFHN CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564267 561871835 /nfs/dbraw/zinc/87/18/35/561871835.db2.gz VRDGFJSTQSDKOA-NDEPHWFRSA-N 0 3 589.693 3.418 1 5 KGBFHN CCOC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(N)=O)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000027564269 561871841 /nfs/dbraw/zinc/87/18/41/561871841.db2.gz VRDGFJSTQSDKOA-MUUNZHRXSA-N 0 3 589.693 3.418 1 5 KGBFHN [NH3+]C[C@@H]1O[C@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)[N-]C4=O)[C@@H](O)[C@@H](O)C1(F)F ZINC000028471963 561927129 /nfs/dbraw/zinc/92/71/29/561927129.db2.gz AOMCGGJSCBYDCG-WODXVHBWSA-N 0 3 578.425 3.082 1 5 KGBFHN [NH3+]C[C@@H]1O[C@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)[N-]C4=O)[C@H](O)[C@H](O)C1(F)F ZINC000038363280 562071236 /nfs/dbraw/zinc/07/12/36/562071236.db2.gz AOMCGGJSCBYDCG-CEGZUZSGSA-N 0 3 578.425 3.082 1 5 KGBFHN [NH3+]C[C@@H]1O[C@H](n2c3cc(F)c(F)cc3c3c4c(c5c6cc(F)c(F)cc6[nH]c5c32)C(=O)[N-]C4=O)[C@@H](O)[C@H](O)C1(F)F ZINC000038363283 562071239 /nfs/dbraw/zinc/07/12/39/562071239.db2.gz AOMCGGJSCBYDCG-UKQAABKFSA-N 0 3 578.425 3.082 1 5 KGBFHN COc1ccc2nccc([C@@H](O)CN3CCC(NC(=O)/C=C/c4cc([N+](=O)[O-])ccc4OC)CC3)c2c1 ZINC000045190384 562658483 /nfs/dbraw/zinc/65/84/83/562658483.db2.gz NZFRRFUHQUZYIO-LXIRTRCRSA-N 0 3 506.559 3.488 1 5 KGBFHN CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C[C@H](F)CN5CCCC5)c4)cc3c(=O)c2c1 ZINC000072110939 562721870 /nfs/dbraw/zinc/72/18/70/562721870.db2.gz OHBTXJRSBKFXCX-OAQYLSRUSA-N 0 3 524.622 3.264 1 5 KGBFHN CN(C)S(=O)(=O)Nc1ccc2ccc3ncc(-c4cnn(C[C@@H](F)CN5CCCC5)c4)cc3c(=O)c2c1 ZINC000072110940 562721889 /nfs/dbraw/zinc/72/18/89/562721889.db2.gz OHBTXJRSBKFXCX-NRFANRHFSA-N 0 3 524.622 3.264 1 5 KGBFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000095541625 562756226 /nfs/dbraw/zinc/75/62/26/562756226.db2.gz IKZMXVGFJSOCIJ-ZVEYCYOCSA-N 0 3 738.872 3.287 1 5 KGBFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000095541626 562756239 /nfs/dbraw/zinc/75/62/39/562756239.db2.gz IKZMXVGFJSOCIJ-OOYWKCBTSA-N 0 3 738.872 3.287 1 5 KGBFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000095541627 562756236 /nfs/dbraw/zinc/75/62/36/562756236.db2.gz IKZMXVGFJSOCIJ-VWBJTRRSSA-N 0 3 738.872 3.287 1 5 KGBFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)c2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000095541628 562756228 /nfs/dbraw/zinc/75/62/28/562756228.db2.gz IKZMXVGFJSOCIJ-FOMBHGHQSA-N 0 3 738.872 3.287 1 5 KGBFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccc([N+](=O)[O-])cc2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000095542299 562756642 /nfs/dbraw/zinc/75/66/42/562756642.db2.gz YJLQKHOMIJDGBW-ZQPZHLPNSA-N 0 3 752.899 3.216 1 5 KGBFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc([N+](=O)[O-])c2)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000095613286 562786211 /nfs/dbraw/zinc/78/62/11/562786211.db2.gz VPIJZXGIUYPIGE-ZQPZHLPNSA-N 0 3 752.899 3.216 1 5 KGBFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2[N+](=O)[O-])[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000095613568 562786379 /nfs/dbraw/zinc/78/63/79/562786379.db2.gz YYHSPYPOWRVJTR-ZQPZHLPNSA-N 0 3 752.899 3.216 1 5 KGBFHN COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCO)[C@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000103287565 562823915 /nfs/dbraw/zinc/82/39/15/562823915.db2.gz CDNYTLWZUIHITF-LJAQVGFWSA-N 0 3 620.703 3.078 1 5 KGBFHN COC(=O)C1(c2ccccc2)CCN(CCCNC(=O)C2=C(C)NC(C)=C(C(=O)OCCO)[C@@H]2c2ccc([N+](=O)[O-])cc2)CC1 ZINC000103287567 562823895 /nfs/dbraw/zinc/82/38/95/562823895.db2.gz CDNYTLWZUIHITF-GDLZYMKVSA-N 0 3 620.703 3.078 1 5 KGBFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2cccc([N+](=O)[O-])c2)[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000169363740 562864359 /nfs/dbraw/zinc/86/43/59/562864359.db2.gz VPIJZXGIUYPIGE-LCPXYTFRSA-N 0 3 752.899 3.216 1 5 KGBFHN CC[C@H]1OC(=O)[C@H](C)[C@@H](OC(=O)Cc2ccccc2[N+](=O)[O-])[C@H](C)[C@@H](O[C@H]2O[C@H](C)C[C@H](N(C)C)[C@H]2O)[C@@](C)(OC)C[C@@H](C)C(=O)[C@H](C)[C@@H](O)[C@]1(C)O ZINC000169364536 562864395 /nfs/dbraw/zinc/86/43/95/562864395.db2.gz YYHSPYPOWRVJTR-LCPXYTFRSA-N 0 3 752.899 3.216 1 5 KGBFHN NC(=O)C[C@@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1 ZINC000015935116 561753250 /nfs/dbraw/zinc/75/32/50/561753250.db2.gz RHOYOIPAPDXKIJ-HXUWFJFHSA-N 0 3 518.412 3.140 3 5 KGBFHN NC(=O)C[C@H](NC(=O)Cc1ccc(Br)cc1)c1ccc(NCCN2CCCC2)c([N+](=O)[O-])c1 ZINC000015935117 561753244 /nfs/dbraw/zinc/75/32/44/561753244.db2.gz RHOYOIPAPDXKIJ-FQEVSTJZSA-N 0 3 518.412 3.140 3 5 KGBFHN