smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3cccc(Cl)c3)cc2)c1 ZINC000044901259 527388068 /nfs/dbraw/zinc/38/80/68/527388068.db2.gz UIETUZXJXCISBW-UHFFFAOYSA-N -1 1 481.939 3.991 40 5 JHBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)N[C@@H](C)c1ccccc1 ZINC000408607601 569971625 /nfs/dbraw/zinc/97/16/25/569971625.db2.gz TYLUKIVDAGEGIE-PABFRNLHSA-N -1 1 480.477 3.621 40 5 JHBBMM O=C1N[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000008915353 554808887 /nfs/dbraw/zinc/80/88/87/554808887.db2.gz SWDHZKXTZGDMIV-BBTUJRGHSA-N -1 1 475.379 3.959 40 5 JHBBMM CCOc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000044950154 521132799 /nfs/dbraw/zinc/13/27/99/521132799.db2.gz RRGDVMSGUAGGPZ-UHFFFAOYSA-N -1 1 491.547 3.736 40 5 JHBBMM O=C1N[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000008915354 554808822 /nfs/dbraw/zinc/80/88/22/554808822.db2.gz SWDHZKXTZGDMIV-LVCYWYKZSA-N -1 1 475.379 3.959 40 5 JHBBMM Cc1cc(Cl)ccc1Nc1nc([O-])c(CC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1 ZINC000017195793 556238007 /nfs/dbraw/zinc/23/80/07/556238007.db2.gz ONAUUOZCZJZPBW-HNNXBMFYSA-N -1 1 463.859 3.904 40 5 JHBBMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1cccc(SC)c1 ZINC000408603949 569970075 /nfs/dbraw/zinc/97/00/75/569970075.db2.gz HUXKEVAZKBLVBP-VQHVLOKHSA-N -1 1 484.490 3.714 40 5 JHBBMM COc1cc([C@H]2c3c(O)n(-c4ccc(C)cc4)c(O)c3ON2c2ccccc2)c([N+](=O)[O-])cc1OC ZINC000102739526 569818933 /nfs/dbraw/zinc/81/89/33/569818933.db2.gz HTCXICINKGOFAI-TZRRMPRUSA-N -1 1 489.484 3.972 40 5 JHBBMM CCn1c(S/C(=C\c2cc([N+](=O)[O-])ccc2O)C(=O)[O-])nnc1-c1cc(OC)cc(OC)c1 ZINC000408631477 569983006 /nfs/dbraw/zinc/98/30/06/569983006.db2.gz FBJXCMPLVFMNDA-ZDLGFXPLSA-N -1 1 472.479 3.814 40 5 JHBBMM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(O[C@@H](C)C(=O)NC2CCCCC2)cc1 ZINC000408592835 570209592 /nfs/dbraw/zinc/20/95/92/570209592.db2.gz OVFZEABLILVBRP-INIZCTEOSA-N -1 1 461.540 3.920 40 5 JHBBMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cccc([N+](=O)[O-])c3C)cc2)c1 ZINC000408592682 570209526 /nfs/dbraw/zinc/20/95/26/570209526.db2.gz NZXCXVJWOZDVRY-UHFFFAOYSA-N -1 1 471.491 3.730 40 5 JHBBMM COc1cc(-c2nc3ccccc3c(=O)[n-]2)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-] ZINC000409267726 570188712 /nfs/dbraw/zinc/18/87/12/570188712.db2.gz OSXSJPNRZFTEPE-UHFFFAOYSA-N -1 1 453.432 3.687 40 5 JHBBMM Cc1c([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)NC3CCCCC3)cc2)cccc1[N+](=O)[O-] ZINC000408586152 570208081 /nfs/dbraw/zinc/20/80/81/570208081.db2.gz ALAATOPSJNHOSD-INIZCTEOSA-N -1 1 461.540 3.920 40 5 JHBBMM COc1cccc([N-]S(=O)(=O)c2ccc(OCC(=O)Nc3cc([N+](=O)[O-])ccc3C)cc2)c1 ZINC000408588567 570208572 /nfs/dbraw/zinc/20/85/72/570208572.db2.gz GTTDATRLFFPXJN-UHFFFAOYSA-N -1 1 471.491 3.730 40 5 JHBBMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCc1nnc(-c2ccccc2)o1 ZINC000408602284 569969496 /nfs/dbraw/zinc/96/94/96/569969496.db2.gz BITAEEAVWMKGOO-CSKARUKUSA-N -1 1 463.406 3.604 40 5 JHBBMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1cccc(Cl)c1 ZINC000408604395 569970350 /nfs/dbraw/zinc/97/03/50/569970350.db2.gz INXJHTIIEPZRAA-SOFGYWHQSA-N -1 1 472.841 3.646 40 5 JHBBMM O=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000012946412 556157751 /nfs/dbraw/zinc/15/77/51/556157751.db2.gz QPTLBAXNYGFGCH-LQWHRVPQSA-N -1 1 475.379 3.959 40 5 JHBBMM COc1ccc(C)cc1NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1 ZINC000408706176 570025109 /nfs/dbraw/zinc/02/51/09/570025109.db2.gz WRIQAHOZJZZFSS-UHFFFAOYSA-N -1 1 491.547 3.822 40 5 JHBBMM Cc1ccc(C(=O)c2[n-]n(-c3ccccc3)c3c(O)n(-c4cccc([N+](=O)[O-])c4)c(=O)c2-3)cc1 ZINC000100354601 569757984 /nfs/dbraw/zinc/75/79/84/569757984.db2.gz IMSWHKUSJVUOFT-IFMALSPDSA-N -1 1 454.442 3.520 40 5 JHBBMM Cc1ccc(C(=O)c2[n-]n(-c3ccccc3)c3c(O)n(-c4cccc([N+](=O)[O-])c4)c(=O)c2-3)cc1 ZINC000003849288 194364661 /nfs/dbraw/zinc/36/46/61/194364661.db2.gz IMSWHKUSJVUOFT-UNMCSNQZSA-N -1 1 454.442 3.520 40 5 JHBBMM Cc1ccc(S(=O)(=O)[N-]c2cc(F)c([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)cc1 ZINC000004202248 525594753 /nfs/dbraw/zinc/59/47/53/525594753.db2.gz BCMRZDOSXXSLEV-UHFFFAOYSA-N -1 1 479.511 3.952 40 5 JHBBMM O=C(COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1)Nc1ccc(OC(F)F)cc1 ZINC000408603790 569970099 /nfs/dbraw/zinc/97/00/99/569970099.db2.gz HFLLYWUKCKZUTC-XCVCLJGOSA-N -1 1 474.376 3.585 40 5 JHBBMM COc1ccc(Cl)cc1-c1n[nH]c(SC(=Cc2cc3c(cc2[N+](=O)[O-])OCO3)C(=O)[O-])n1 ZINC000408631632 569983074 /nfs/dbraw/zinc/98/30/74/569983074.db2.gz KWOVMKHETKXSLS-BNCCVWRVSA-N -1 1 476.854 3.988 40 5 JHBBMM O=C([O-])C1CCN(Cc2c(-c3cccc([N+](=O)[O-])c3)nc3ccc(Br)cn32)CC1 ZINC000002528860 554232652 /nfs/dbraw/zinc/23/26/52/554232652.db2.gz HORZLRKBGKGHDD-UHFFFAOYSA-N -1 1 459.300 3.969 40 5 JHBBMM O=C(COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1)Nc1ccc(F)c(Cl)c1 ZINC000408609163 569972001 /nfs/dbraw/zinc/97/20/01/569972001.db2.gz ZAROYQKPOPEWNT-FPYGCLRLSA-N -1 1 460.805 3.776 40 5 JHBBMM Cc1cccc(C)c1NS(=O)(=O)c1ccc([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000022512964 524303688 /nfs/dbraw/zinc/30/36/88/524303688.db2.gz DDZUDDHDHXAFLN-UHFFFAOYSA-N -1 1 475.548 3.954 40 5 JHBBMM Cc1cc(NC(=O)COc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)cc2)ccc1Cl ZINC000408605935 569971003 /nfs/dbraw/zinc/97/10/03/569971003.db2.gz NOYPKVJVKAFTOI-RUDMXATFSA-N -1 1 456.842 3.946 40 5 JHBBMM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccc(Cl)cc3)cc2)c1 ZINC000020483643 527388386 /nfs/dbraw/zinc/38/83/86/527388386.db2.gz FOGOYBAGHNEDOH-UHFFFAOYSA-N -1 1 481.939 3.991 40 5 JHBBMM O=C(COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1)Nc1ccccc1OC(F)F ZINC000408606118 569971157 /nfs/dbraw/zinc/97/11/57/569971157.db2.gz OEYQBWCFNYZFQT-JXMROGBWSA-N -1 1 474.376 3.585 40 5 JHBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)N[C@H](C)c1ccccc1 ZINC000408607598 569971571 /nfs/dbraw/zinc/97/15/71/569971571.db2.gz TYLUKIVDAGEGIE-HBIYDYFMSA-N -1 1 480.477 3.621 40 5 JHBBMM O=C([O-])C1CCN(Cc2c(-c3ccc([N+](=O)[O-])cc3)nc3ccc(Br)cn32)CC1 ZINC000002528859 554232611 /nfs/dbraw/zinc/23/26/11/554232611.db2.gz GTAWFKLRVIVMIK-UHFFFAOYSA-N -1 1 459.300 3.969 40 5 JHBBMM Cc1cc(Cl)ccc1Nc1nc([O-])c(CC(=O)Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])s1 ZINC000005891739 554495354 /nfs/dbraw/zinc/49/53/54/554495354.db2.gz ONAUUOZCZJZPBW-OAHLLOKOSA-N -1 1 463.859 3.904 40 5 JHBBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3cc([N+](=O)[O-])cc(OC)c3OC)C(=O)[O-])n2)c1 ZINC000408633756 569984712 /nfs/dbraw/zinc/98/47/12/569984712.db2.gz OZHGSNKGOSWVJI-CAOOACKPSA-N -1 1 488.478 3.632 40 5 JHBBMM Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(O[C@H](C)C(=O)NC2CCCCC2)cc1 ZINC000408592837 570209537 /nfs/dbraw/zinc/20/95/37/570209537.db2.gz OVFZEABLILVBRP-MRXNPFEDSA-N -1 1 461.540 3.920 40 5 JHBBMM Cc1cccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000020486575 524692850 /nfs/dbraw/zinc/69/28/50/524692850.db2.gz GPJPPUWIXHCEET-UHFFFAOYSA-N -1 1 461.521 3.646 40 5 JHBBMM Cc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)c(C)c1 ZINC000020456883 525301619 /nfs/dbraw/zinc/30/16/19/525301619.db2.gz OITGKOUZXYDZOF-UHFFFAOYSA-N -1 1 475.548 3.954 40 5 JHBBMM Cc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)cc1 ZINC000020452826 525301020 /nfs/dbraw/zinc/30/10/20/525301020.db2.gz VYNXRNNGSWTJQZ-UHFFFAOYSA-N -1 1 461.521 3.646 40 5 JHBBMM COc1cc(OC)cc(-c2n[nH]c(SC(=Cc3ccc(OC)c([N+](=O)[O-])c3)C(=O)[O-])n2)c1 ZINC000408634234 569985059 /nfs/dbraw/zinc/98/50/59/569985059.db2.gz SKWKVHSHSIVVFJ-IDUWFGFVSA-N -1 1 458.452 3.624 40 5 JHBBMM O=C1N[C@@H](c2ccc(-c3ccccc3[N+](=O)[O-])o2)C(=C([O-])c2ccccc2)[C@@](O)(C(F)(F)F)N1 ZINC000009354431 555118352 /nfs/dbraw/zinc/11/83/52/555118352.db2.gz QPTLBAXNYGFGCH-BBTUJRGHSA-N -1 1 475.379 3.959 40 5 JHBBMM COc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OS(=O)(=O)c1cccc2ccccc21 ZINC000408602625 569969546 /nfs/dbraw/zinc/96/95/46/569969546.db2.gz CWPJOSONNSHGRI-ZRDIBKRKSA-N -1 1 495.469 3.896 40 5 JHBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)Nc1ccc(F)cc1F ZINC000408603322 569969920 /nfs/dbraw/zinc/96/99/20/569969920.db2.gz FSHGBZCVIIPWPC-XBXARRHUSA-N -1 1 488.403 3.661 40 5 JHBBMM Cc1cccc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)c1 ZINC000408924542 570078172 /nfs/dbraw/zinc/07/81/72/570078172.db2.gz JTNFPLGBNMRNOF-UHFFFAOYSA-N -1 1 456.436 3.865 40 5 JHBBMM Cc1ccc(C(=O)c2[n-]n(-c3ccccc3)c3c(O)n(-c4cccc([N+](=O)[O-])c4)c(=O)c2-3)cc1 ZINC000100354605 569757909 /nfs/dbraw/zinc/75/79/09/569757909.db2.gz IMSWHKUSJVUOFT-IRLDBZIGSA-N -1 1 454.442 3.520 40 5 JHBBMM Cc1ccc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)cc1C ZINC000020041024 555613640 /nfs/dbraw/zinc/61/36/40/555613640.db2.gz BGWUMBNJZIUYSA-UHFFFAOYSA-N -1 1 475.548 3.954 40 5 JHBBMM Cc1ccc(C(=O)c2[n-]n(-c3ccccc3)c3c(O)n(-c4cccc([N+](=O)[O-])c4)c(=O)c2-3)cc1 ZINC000100354611 569757988 /nfs/dbraw/zinc/75/79/88/569757988.db2.gz IMSWHKUSJVUOFT-RBBKRZOGSA-N -1 1 454.442 3.520 40 5 JHBBMM Cc1ccc(C)c(NS(=O)(=O)c2ccc([N-]S(=O)(=O)Cc3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000216458227 569878967 /nfs/dbraw/zinc/87/89/67/569878967.db2.gz QKYMCKFGPDXRCP-UHFFFAOYSA-N -1 1 475.548 3.954 40 5 JHBBMM CCOc1ccccc1NC(=O)COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1OCC ZINC000408605554 569970906 /nfs/dbraw/zinc/97/09/06/569970906.db2.gz MAODQKPETRSSOJ-ZRDIBKRKSA-N -1 1 496.476 3.781 40 5 JHBBMM CCOC(=O)c1ccc(COc2ccc(C=Cc3nc([O-])c([N+](=O)[O-])c(=O)[nH]3)cc2OC)cc1 ZINC000408606829 569971365 /nfs/dbraw/zinc/97/13/65/569971365.db2.gz QUBUWPWEDWTNCN-YRNVUSSQSA-N -1 1 467.434 3.731 40 5 JHBBMM O=C(COc1ccc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)cc1)Nc1ccc(OC(F)(F)F)cc1 ZINC000408605882 569971019 /nfs/dbraw/zinc/97/10/19/569971019.db2.gz NHJPVQXGHQVMLY-XCVCLJGOSA-N -1 1 492.366 3.883 40 5 JHBBMM O=C1[N-]C(=O)/C(=C\c2cc(Cl)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)N1 ZINC000409043611 570108101 /nfs/dbraw/zinc/10/81/01/570108101.db2.gz SBZDDLGGYHPQHC-VGOFMYFVSA-N -1 1 452.648 3.770 40 5 JHBBMM O=C1[N-]C(=O)/C(=C\c2cc(Br)c(OCc3cccc([N+](=O)[O-])c3)c(Br)c2)N1 ZINC000408917108 570075647 /nfs/dbraw/zinc/07/56/47/570075647.db2.gz MUMJBWOAICKWPR-VGOFMYFVSA-N -1 1 497.099 3.879 40 5 JHBBMM O=C1N[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000013552772 555492963 /nfs/dbraw/zinc/49/29/63/555492963.db2.gz SWDHZKXTZGDMIV-LQWHRVPQSA-N -1 1 475.379 3.959 40 5 JHBBMM Cc1c([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)NC3CCCCC3)cc2)cccc1[N+](=O)[O-] ZINC000408586155 570208114 /nfs/dbraw/zinc/20/81/14/570208114.db2.gz ALAATOPSJNHOSD-MRXNPFEDSA-N -1 1 461.540 3.920 40 5 JHBBMM Cc1ccccc1NS(=O)(=O)c1ccc([N-]S(=O)(=O)Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000030751311 556371204 /nfs/dbraw/zinc/37/12/04/556371204.db2.gz JUXXSAIOZPTIIJ-UHFFFAOYSA-N -1 1 461.521 3.646 40 5 JHBBMM Cc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nc(-c2cc(Br)ccc2O)n[nH]1 ZINC000038159910 569799592 /nfs/dbraw/zinc/79/95/92/569799592.db2.gz PHWKGHAERNHNQL-UHFFFAOYSA-N -1 1 464.301 3.887 40 5 JHBBMM O=C1N[C@@H](c2ccc(-c3cccc([N+](=O)[O-])c3)o2)C(=C([O-])c2ccccc2)[C@](O)(C(F)(F)F)N1 ZINC000169703573 569871510 /nfs/dbraw/zinc/87/15/10/569871510.db2.gz SWDHZKXTZGDMIV-WFXMLNOXSA-N -1 1 475.379 3.959 40 5 JHBBMM CN(CCCN1C(=O)c2ccccc2C1=O)c1ccc([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000001748124 194133850 /nfs/dbraw/zinc/13/38/50/194133850.db2.gz XWBNVIBNSJMCTA-UHFFFAOYSA-N -1 1 494.529 3.518 40 5 JHBBMM O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)Nc3ccccc3Cl)cc2)c1 ZINC000020486627 527388233 /nfs/dbraw/zinc/38/82/33/527388233.db2.gz LZSQXXZIXHVRFO-UHFFFAOYSA-N -1 1 481.939 3.991 40 5 JHBBMM CC(C)(C)N1C(=O)[N-]C(=O)[C@@]2(Cc3cc([N+](=O)[O-])ccc3N3[C@H]4C[C@](C)(CC(C)(C)C4)[C@H]32)C1=O ZINC000009186223 554958631 /nfs/dbraw/zinc/95/86/31/554958631.db2.gz FSYNNGJVBQNMLP-ASKHLURXSA-N -1 1 468.554 3.788 40 5 JHBBMM CCOc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[nH]2)ccc1OCC(=O)N(CC)c1ccccc1 ZINC000408605660 569970833 /nfs/dbraw/zinc/97/08/33/569970833.db2.gz MTGYALGTKONWIF-ACCUITESSA-N -1 1 480.477 3.797 40 5 JHBBMM O=C1[N-]C(=O)/C(=C\c2cc(Br)c(OCc3ccc([N+](=O)[O-])cc3)c(Br)c2)N1 ZINC000409045687 570108722 /nfs/dbraw/zinc/10/87/22/570108722.db2.gz HCRNZALERYUWGJ-VGOFMYFVSA-N -1 1 497.099 3.879 40 5 JHBBMM