smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CNS(=O)(=O)c1ccccc1N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000727860870 1069696441 /nfs/dbraw/zinc/69/64/41/1069696441.db2.gz PIEQYERABBUURJ-UHFFFAOYSA-N -1 3 468.557 0.634 20 10 JCCDHM COc1ccc(N2CCN(C(=O)COC(=O)C[N-]S(=O)(=O)c3c(C)noc3C)CC2)cc1 ZINC000750010011 1071097861 /nfs/dbraw/zinc/09/78/61/1071097861.db2.gz PDJKBMKUPXGVCG-UHFFFAOYSA-N -1 3 466.516 0.470 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NC2CCN(S(=O)(=O)C3CCOCC3)CC2)c1 ZINC000857454179 1070097143 /nfs/dbraw/zinc/09/71/43/1070097143.db2.gz SCDXXTOXBLTILT-UHFFFAOYSA-N -1 3 461.562 0.467 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N(CC(F)F)C2CCN(S(C)(=O)=O)CC2)c1 ZINC000857502349 1070099710 /nfs/dbraw/zinc/09/97/10/1070099710.db2.gz FZDWOFCDAZCUOS-UHFFFAOYSA-N -1 3 455.505 0.895 20 10 JCCDHM COc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)cc2)cc1[C@@]1(C)NC(=O)NC1=O ZINC000917731499 1068306564 /nfs/dbraw/zinc/30/65/64/1068306564.db2.gz CTYHKZUTYNSDFD-GOSISDBHSA-N -1 3 468.513 0.922 20 10 JCCDHM COc1ccc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)cc2)cc1[C@]1(C)NC(=O)NC1=O ZINC000917731500 1068306436 /nfs/dbraw/zinc/30/64/36/1068306436.db2.gz CTYHKZUTYNSDFD-SFHVURJKSA-N -1 3 468.513 0.922 20 10 JCCDHM O=C(Cn1cc(Br)c(=O)[n-]c1=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC000918340058 1068408293 /nfs/dbraw/zinc/40/82/93/1068408293.db2.gz KBCRWYUEOFUYBB-UHFFFAOYSA-N -1 3 471.333 0.263 20 10 JCCDHM NC(=O)[C@@H]1CCCN(c2ccc(CNC(=O)Cn3cc(Br)c(=O)[n-]c3=O)cc2)C1 ZINC000918371736 1068424253 /nfs/dbraw/zinc/42/42/53/1068424253.db2.gz JKKWCIIKPZOSQQ-CYBMUJFWSA-N -1 3 464.320 0.730 20 10 JCCDHM NC(=O)[C@H]1CCCN(c2ccc(CNC(=O)Cn3cc(Br)c(=O)[n-]c3=O)cc2)C1 ZINC000918372039 1068424193 /nfs/dbraw/zinc/42/41/93/1068424193.db2.gz JKKWCIIKPZOSQQ-ZDUSSCGKSA-N -1 3 464.320 0.730 20 10 JCCDHM Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)OCC(=O)NCc1ccc(N2CCOCC2)c(F)c1 ZINC000918909345 1068538895 /nfs/dbraw/zinc/53/88/95/1068538895.db2.gz ZTDKCVWKABXMFL-UHFFFAOYSA-N -1 3 484.506 0.405 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(S(=O)(=O)c3cccc4nsnc43)CC2)c1 ZINC000919805683 1068770012 /nfs/dbraw/zinc/77/00/12/1068770012.db2.gz HCMYROMUKMFEIJ-UHFFFAOYSA-N -1 3 497.580 0.915 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(S(=O)(=O)c3cccc([N+](=O)[O-])c3)CC2)c1 ZINC000919805946 1068771229 /nfs/dbraw/zinc/77/12/29/1068771229.db2.gz DNKFAJSTOKLSGK-UHFFFAOYSA-N -1 3 484.512 0.819 20 10 JCCDHM COc1ccc(S(=O)(=O)N2CCN(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])CC2)cc1 ZINC000919806004 1068769506 /nfs/dbraw/zinc/76/95/06/1068769506.db2.gz JBYNQSZIVAYDNE-UHFFFAOYSA-N -1 3 469.541 0.919 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(S(=O)(=O)c3ccccc3[N+](=O)[O-])CC2)c1 ZINC000919806171 1068785470 /nfs/dbraw/zinc/78/54/70/1068785470.db2.gz PPISAXDLHZSCAD-UHFFFAOYSA-N -1 3 484.512 0.819 20 10 JCCDHM COc1ccc(OC)c(S(=O)(=O)N2CCN(C(=O)c3cc(NS(C)(=O)=O)ccc3[O-])CC2)c1 ZINC000919807887 1068785994 /nfs/dbraw/zinc/78/59/94/1068785994.db2.gz JJCFCDAOHYSJPZ-UHFFFAOYSA-N -1 3 499.567 0.928 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)cc2)c1 ZINC000919808757 1068786505 /nfs/dbraw/zinc/78/65/05/1068786505.db2.gz IESMAAGRQDBXFX-UHFFFAOYSA-N -1 3 469.541 0.715 20 10 JCCDHM Cc1noc(C)c1S(=O)(=O)N1CCCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000919809649 1068786351 /nfs/dbraw/zinc/78/63/51/1068786351.db2.gz FDEBZQZQLQCJFQ-UHFFFAOYSA-N -1 3 472.545 0.905 20 10 JCCDHM Cc1noc(C)c1S(=O)(=O)N1CCN(C(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000919809831 1068786550 /nfs/dbraw/zinc/78/65/50/1068786550.db2.gz OEHJKRMJRSXLKN-UHFFFAOYSA-N -1 3 458.518 0.515 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCc2ccccc2CS(=O)(=O)N2CCOCC2)c1 ZINC000919809934 1068786374 /nfs/dbraw/zinc/78/63/74/1068786374.db2.gz LBLYIHRUKOCUKT-UHFFFAOYSA-N -1 3 483.568 0.856 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(Cc3cc(=O)n4ccsc4n3)CC2)c1 ZINC000919809953 1068786465 /nfs/dbraw/zinc/78/64/65/1068786465.db2.gz NCNKZDPBBNHQCA-UHFFFAOYSA-N -1 3 463.541 0.791 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCc2ccc(S(=O)(=O)N3CCOCC3)s2)c1 ZINC000919811459 1068787155 /nfs/dbraw/zinc/78/71/55/1068787155.db2.gz ZSWNIRUWOSECFQ-UHFFFAOYSA-N -1 3 475.570 0.776 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(c3ccc(S(N)(=O)=O)cc3)CC2)c1 ZINC000919814312 1068772231 /nfs/dbraw/zinc/77/22/31/1068772231.db2.gz KOUKNDCXQGTUTH-UHFFFAOYSA-N -1 3 454.530 0.374 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCCS(=O)(=O)N2CCN(c3ccccn3)CC2)c1 ZINC000919814353 1068772312 /nfs/dbraw/zinc/77/23/12/1068772312.db2.gz QJQUQJMNNCCZQG-UHFFFAOYSA-N -1 3 483.572 0.041 20 10 JCCDHM COCCNS(=O)(=O)c1ccc(CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])cc1 ZINC000919815736 1068772441 /nfs/dbraw/zinc/77/24/41/1068772441.db2.gz REJFODIVMLAISK-UHFFFAOYSA-N -1 3 457.530 0.618 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c1 ZINC000919816151 1068772956 /nfs/dbraw/zinc/77/29/56/1068772956.db2.gz PFNWYFRLKUTHIU-UHFFFAOYSA-N -1 3 464.525 0.671 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)NCc2ccc(N3CCS(=O)(=O)CC3)cc2)c1 ZINC000919818288 1068783989 /nfs/dbraw/zinc/78/39/89/1068783989.db2.gz FSVPBDIIVBVXRE-UHFFFAOYSA-N -1 3 453.542 0.929 20 10 JCCDHM CN(CC(=O)N1CCN(C(=O)OC(C)(C)C)CC1)C(=O)c1cc(NS(C)(=O)=O)ccc1[O-] ZINC000919818981 1068787539 /nfs/dbraw/zinc/78/75/39/1068787539.db2.gz HZPHVYWZUNPBSG-UHFFFAOYSA-N -1 3 470.548 0.915 20 10 JCCDHM CC(C)(C)OC(=O)N1CCN(C(=O)CNC(=O)c2cc(NS(C)(=O)=O)ccc2[O-])CC1 ZINC000919819316 1068788160 /nfs/dbraw/zinc/78/81/60/1068788160.db2.gz NFHLQRDEAWZHKX-UHFFFAOYSA-N -1 3 456.521 0.573 20 10 JCCDHM CS(=O)(=O)Nc1ccc([O-])c(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)CC2)c1 ZINC000919821601 1068791657 /nfs/dbraw/zinc/79/16/57/1068791657.db2.gz LJMKOUKGLJYFLE-UHFFFAOYSA-N -1 3 479.540 0.787 20 10 JCCDHM Cc1ccc(S(C)(=O)=O)cc1S(=O)(=O)N1CCN(C(=O)c2cccc(O)c2[O-])CC1 ZINC001136285270 1070319584 /nfs/dbraw/zinc/31/95/84/1070319584.db2.gz XSRWYPBRPIPCOY-UHFFFAOYSA-N -1 3 454.526 0.956 20 10 JCCDHM Cc1ccc(C(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2NC(=O)c2cccc(O)c2[O-])cc1 ZINC001148224856 1070567314 /nfs/dbraw/zinc/56/73/14/1070567314.db2.gz XOFUGKPTIJCLIU-QWJIHBKKSA-N -1 3 497.460 0.582 20 10 JCCDHM CN1CC[C@]2(CN(S(C)(=O)=O)CC23CCN(C(=O)c2cc(O)c([O-])c(O)c2)CC3)C1=O ZINC001148582175 1070575897 /nfs/dbraw/zinc/57/58/97/1070575897.db2.gz FIAUNPLDPSSARC-FQEVSTJZSA-N -1 3 453.517 0.150 20 10 JCCDHM CN1CC[C@@]2(CN(S(C)(=O)=O)CC23CCN(C(=O)c2cc(O)c([O-])c(O)c2)CC3)C1=O ZINC001148582176 1070575881 /nfs/dbraw/zinc/57/58/81/1070575881.db2.gz FIAUNPLDPSSARC-HXUWFJFHSA-N -1 3 453.517 0.150 20 10 JCCDHM O=C(c1cc(O)c([O-])c(O)c1)N1CCC[C@]2(C(=O)N3CCOCC3)CN(c3ncccn3)C[C@@H]2C1 ZINC001148582559 1070576692 /nfs/dbraw/zinc/57/66/92/1070576692.db2.gz KXNFIINULOQCRE-XDHUDOTRSA-N -1 3 483.525 0.811 20 10 JCCDHM CN(C)S(=O)(=O)c1ccc(N2CCN(C(=O)c3cc(O)c([O-])c(O)c3)CC2)c2nonc21 ZINC001148588591 1070576729 /nfs/dbraw/zinc/57/67/29/1070576729.db2.gz WFEFMBMEEAEZFL-UHFFFAOYSA-N -1 3 463.472 0.552 20 10 JCCDHM COc1ccc(N2CCN(CCNC(=O)C[N-]S(=O)(=O)c3c(C)noc3C)CC2)cc1 ZINC001182627186 1068765354 /nfs/dbraw/zinc/76/53/54/1068765354.db2.gz OIDFFCHCHUWAJX-UHFFFAOYSA-N -1 3 451.549 0.517 20 10 JCCDHM Cc1cc(=O)oc2cc([O-])c(CN(C)CC(=O)N(Cc3noc4c3CNCC4)S(C)(=O)=O)cc12 ZINC001184360275 1068917525 /nfs/dbraw/zinc/91/75/25/1068917525.db2.gz YLLGRZHDOMGFPT-UHFFFAOYSA-N -1 3 490.538 0.861 20 10 JCCDHM Nc1cn(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)ccc1=[NH+]CCN1CCOCC1 ZINC001185540941 1068994916 /nfs/dbraw/zinc/99/49/16/1068994916.db2.gz DUJDHNUQCXDXBA-GFCCVEGCSA-N -1 3 496.476 0.537 20 10 JCCDHM Nc1cn(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)ccc1=[NH+]CCN1CCOCC1 ZINC001185540942 1068994954 /nfs/dbraw/zinc/99/49/54/1068994954.db2.gz DUJDHNUQCXDXBA-LBPRGKRZSA-N -1 3 496.476 0.537 20 10 JCCDHM CN1CCN(c2ncc(NC(=O)[C@@H]3CC(=O)c4oc(=O)c5cc(O)c(O)c([O-])c5c43)cn2)CC1 ZINC001185542630 1068995355 /nfs/dbraw/zinc/99/53/55/1068995355.db2.gz VMCGWCNGHJERKA-LLVKDONJSA-N -1 3 467.438 0.760 20 10 JCCDHM CN1CCN(c2ncc(NC(=O)[C@H]3CC(=O)c4oc(=O)c5cc(O)c(O)c([O-])c5c43)cn2)CC1 ZINC001185542633 1068995720 /nfs/dbraw/zinc/99/57/20/1068995720.db2.gz VMCGWCNGHJERKA-NSHDSACASA-N -1 3 467.438 0.760 20 10 JCCDHM C[NH+](C)C[C@@H]1Cn2ccnc2CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)C1 ZINC001185547280 1068996680 /nfs/dbraw/zinc/99/66/80/1068996680.db2.gz IRDYXFAJEYKHEV-NEPJUHHUSA-N -1 3 468.466 0.997 20 10 JCCDHM C[NH+](C)C[C@H]1Cn2ccnc2CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)C1 ZINC001185547283 1068996419 /nfs/dbraw/zinc/99/64/19/1068996419.db2.gz IRDYXFAJEYKHEV-NWDGAFQWSA-N -1 3 468.466 0.997 20 10 JCCDHM C[NH+](C)C[C@H]1Cn2ccnc2CN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)C1 ZINC001185547285 1068996510 /nfs/dbraw/zinc/99/65/10/1068996510.db2.gz IRDYXFAJEYKHEV-RYUDHWBXSA-N -1 3 468.466 0.997 20 10 JCCDHM C[NH+](C)C[C@@H]1Cn2ccnc2CN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)C1 ZINC001185547287 1068996716 /nfs/dbraw/zinc/99/67/16/1068996716.db2.gz IRDYXFAJEYKHEV-VXGBXAGGSA-N -1 3 468.466 0.997 20 10 JCCDHM C[NH+](C)CCN1CC[C@@H]2[C@@H]1CCN2C(=O)[C@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185547893 1068997367 /nfs/dbraw/zinc/99/73/67/1068997367.db2.gz NBKKCHAVRSFUQZ-FPMFFAJLSA-N -1 3 457.483 0.817 20 10 JCCDHM C[NH+](C)CCN1CC[C@@H]2[C@@H]1CCN2C(=O)[C@@H]1CC(=O)c2oc(=O)c3cc([O-])c(O)c([O-])c3c21 ZINC001185547894 1068997472 /nfs/dbraw/zinc/99/74/72/1068997472.db2.gz NBKKCHAVRSFUQZ-KWCYVHTRSA-N -1 3 457.483 0.817 20 10 JCCDHM CCOC(=O)CC1([NH3+])CCN(C(=O)[C@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CC1 ZINC001185558871 1068991829 /nfs/dbraw/zinc/99/18/29/1068991829.db2.gz RQXKSVMKGCMDOT-JTQLQIEISA-N -1 3 460.439 0.853 20 10 JCCDHM CCOC(=O)CC1([NH3+])CCN(C(=O)[C@@H]2CC(=O)c3oc(=O)c4cc([O-])c(O)c([O-])c4c32)CC1 ZINC001185558874 1068991710 /nfs/dbraw/zinc/99/17/10/1068991710.db2.gz RQXKSVMKGCMDOT-SNVBAGLBSA-N -1 3 460.439 0.853 20 10 JCCDHM CC(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCc1cc(Cl)c2cccnc2c1[O-] ZINC001186636786 1069148072 /nfs/dbraw/zinc/14/80/72/1069148072.db2.gz VKUMUVZFZORITA-SRVKXCTJSA-N -1 3 463.922 0.744 20 10 JCCDHM Cc1noc(C)c1S(=O)(=O)[N-]CC(=O)NCc1ccc(N2CCS(=O)(=O)CC2)cc1 ZINC001648910456 1067761132 /nfs/dbraw/zinc/76/11/32/1067761132.db2.gz XPDUCISFYYRKIS-UHFFFAOYSA-N -1 3 456.546 0.121 20 10 JCCDHM