smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COc1cc(C=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)cc([N+](=O)[O-])c1O ZINC000015276814 558730045 /nfs/dbraw/zinc/73/00/45/558730045.db2.gz BDJAFODVUOPTJQ-YRNVUSSQSA-N 0 2 413.342 1.984 50 10 HDCALN CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(c3cccc(OC)c3)C2=O)CC1 ZINC000001161879 535597145 /nfs/dbraw/zinc/59/71/45/535597145.db2.gz KPRWDOGMGTWOLA-VBKFSLOCSA-N 0 2 401.419 1.437 50 10 HDCALN O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000100788971 559267126 /nfs/dbraw/zinc/26/71/26/559267126.db2.gz LNBBVXKARDEVIR-SDNWHVSQSA-N 0 2 412.368 1.094 50 10 HDCALN CNS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000006792518 132316586 /nfs/dbraw/zinc/31/65/86/132316586.db2.gz ZAEQFOMGVILKTP-PTNGSMBKSA-N 0 2 400.416 1.174 50 10 HDCALN COC(=O)c1ccc(Cl)cc1NC=C1C(=O)N([C@H]2CCS(=O)(=O)C2)N=C1C ZINC000101480662 560795814 /nfs/dbraw/zinc/79/58/14/560795814.db2.gz JFIVWXLBNZSMNH-ACLQVGRQSA-N 0 2 411.867 1.828 50 10 HDCALN COC(=O)c1ccc(Cl)cc1N=Cc1c(C)[nH]n([C@H]2CCS(=O)(=O)C2)c1=O ZINC000101480662 560795816 /nfs/dbraw/zinc/79/58/16/560795816.db2.gz JFIVWXLBNZSMNH-ACLQVGRQSA-N 0 2 411.867 1.828 50 10 HDCALN COC(=O)c1c2c(sc1NC(=O)C[C@H]1SC(N3CCOCC3)=NC1=O)CCC2 ZINC000012391047 568695676 /nfs/dbraw/zinc/69/56/76/568695676.db2.gz QBMYJSINVVBNEY-GFCCVEGCSA-N 0 2 423.516 1.682 50 10 HDCALN CCOC(=O)[C@@H]1[C@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N[C@]1(O)C(F)(F)F ZINC000034909260 558787324 /nfs/dbraw/zinc/78/73/24/558787324.db2.gz HFPVHFKMWIGMJN-OUJBWJOFSA-N 0 2 409.342 1.249 50 10 HDCALN CCOC(=O)CCNC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000006594730 132312030 /nfs/dbraw/zinc/31/20/30/132312030.db2.gz BKROYGYYUWROAH-FMIVXFBMSA-N 0 2 410.224 1.459 50 10 HDCALN COc1ccc(N2CCN(C(=O)Cc3csc(NS(C)(=O)=O)n3)CC2)cc1 ZINC000012323040 536684803 /nfs/dbraw/zinc/68/48/03/536684803.db2.gz SRYHAKHONPOOBW-UHFFFAOYSA-N 0 2 410.521 1.415 50 10 HDCALN CCOC(=O)[C@@H]1[C@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000011859292 558289778 /nfs/dbraw/zinc/28/97/78/558289778.db2.gz HFPVHFKMWIGMJN-KWBADKCTSA-N 0 2 409.342 1.249 50 10 HDCALN COc1ccc(N2C(=O)NC(=O)C(=Cc3cc([N+](=O)[O-])cc(OC)c3O)C2=O)cc1 ZINC000013546371 558537930 /nfs/dbraw/zinc/53/79/30/558537930.db2.gz ZKFYJEMAPLVOJT-RIYZIHGNSA-N 0 2 413.342 1.984 50 10 HDCALN Cc1cc(NS(=O)(=O)c2ccc(N=CC3C(=O)OC(C)(C)OC3=O)cc2)no1 ZINC000010121082 571295347 /nfs/dbraw/zinc/29/53/47/571295347.db2.gz MDNVMXCPNBBFMG-UHFFFAOYSA-N 0 2 407.404 1.916 50 10 HDCALN CCOC(=O)C1CCN(/C=C2/C(=O)NC(=O)N(c3ccc(OCC)cc3)C2=O)CC1 ZINC000012729706 535596751 /nfs/dbraw/zinc/59/67/51/535596751.db2.gz ZILPGRNSNCBWKH-LGMDPLHJSA-N 0 2 415.446 1.827 50 10 HDCALN CCN(CC)c1ccc([C@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)cc1 ZINC000101456253 560795361 /nfs/dbraw/zinc/79/53/61/560795361.db2.gz MFIGCVVUVAIOEU-QGZVFWFLSA-N 0 2 413.478 1.333 50 10 HDCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(N2CCOCC2)o1 ZINC000004837036 132290019 /nfs/dbraw/zinc/29/00/19/132290019.db2.gz BYQGCCZUWCOBPW-UVTDQMKNSA-N 0 2 411.370 1.511 50 10 HDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)CCO)cc1 ZINC000006196339 132309693 /nfs/dbraw/zinc/30/96/93/132309693.db2.gz JQWBSJDAEQTQFV-VBKFSLOCSA-N 0 2 415.427 1.031 50 10 HDCALN CN(C)c1ccc([C@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc1 ZINC000101762352 560800508 /nfs/dbraw/zinc/80/05/08/560800508.db2.gz QZPAIPQYVUJCMR-QGZVFWFLSA-N 0 2 405.458 1.795 50 10 HDCALN CN(C)c1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2)cc1 ZINC000101762352 560800509 /nfs/dbraw/zinc/80/05/09/560800509.db2.gz QZPAIPQYVUJCMR-QGZVFWFLSA-N 0 2 405.458 1.795 50 10 HDCALN Cc1cc(S(N)(=O)=O)ccc1NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000103871630 560844599 /nfs/dbraw/zinc/84/45/99/560844599.db2.gz DTGJMPYKPPSHBD-GXDHUFHOSA-N 0 2 400.416 1.221 50 10 HDCALN CN(C)S(=O)(=O)c1ccc(O)c(NS(=O)(=O)c2cccc3nsnc32)c1 ZINC000019079774 568752810 /nfs/dbraw/zinc/75/28/10/568752810.db2.gz BHALTXRQAUPJRC-UHFFFAOYSA-N 0 2 414.490 1.448 50 10 HDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)n(C)c(=O)n4C)C2=O)cc1 ZINC000013566773 558541262 /nfs/dbraw/zinc/54/12/62/558541262.db2.gz JIRNJXRNKWBJIX-PTNGSMBKSA-N 0 2 405.414 1.764 50 10 HDCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc(S(N)(=O)=O)cc3)C2=O)c1 ZINC000013126100 558518573 /nfs/dbraw/zinc/51/85/73/558518573.db2.gz NIJGYMNCBQYNEW-GDNBJRDFSA-N 0 2 400.416 1.221 50 10 HDCALN O=C1NC(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)CCO)cc1 ZINC000103732787 560844111 /nfs/dbraw/zinc/84/41/11/560844111.db2.gz JQWBSJDAEQTQFV-FOWTUZBSSA-N 0 2 415.427 1.031 50 10 HDCALN COc1ccc(CNC=C2C(=O)NC(=O)N(c3cc(OC)ccc3OC)C2=O)cc1 ZINC000002892758 132259253 /nfs/dbraw/zinc/25/92/53/132259253.db2.gz UBWYAGJIWIKACL-VBKFSLOCSA-N 0 2 411.414 1.969 50 10 HDCALN CCOC(=O)[C@@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N[C@]1(O)C(F)(F)F ZINC000034909263 558787365 /nfs/dbraw/zinc/78/73/65/558787365.db2.gz HFPVHFKMWIGMJN-OPQQBVKSSA-N 0 2 409.342 1.249 50 10 HDCALN O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNCCCn1cc[nH+]c1 ZINC000019995658 558317594 /nfs/dbraw/zinc/31/75/94/558317594.db2.gz TXUKCKQQBLZZTC-GXDHUFHOSA-N 0 2 418.251 1.792 50 10 HDCALN CCOC(=O)[C@@H]1[C@@H](c2cc([N+](=O)[O-])ccc2O)NC(=S)N[C@@]1(O)C(F)(F)F ZINC000016844389 558808498 /nfs/dbraw/zinc/80/84/98/558808498.db2.gz HFPVHFKMWIGMJN-CWSCBRNRSA-N 0 2 409.342 1.249 50 10 HDCALN CNS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000006064868 132309027 /nfs/dbraw/zinc/30/90/27/132309027.db2.gz PTORMZYRJRKGNT-WJDWOHSUSA-N 0 2 414.443 1.482 50 10 HDCALN COC(=O)c1ccc(Cl)cc1NC=C1C(=O)N([C@H]2CCS(=O)(=O)C2)N=C1C ZINC000013654931 558851050 /nfs/dbraw/zinc/85/10/50/558851050.db2.gz JFIVWXLBNZSMNH-QENILXLESA-N 0 2 411.867 1.828 50 10 HDCALN COC(=O)c1ccc(Cl)cc1N=Cc1c(C)[nH]n([C@H]2CCS(=O)(=O)C2)c1=O ZINC000013654931 558851051 /nfs/dbraw/zinc/85/10/51/558851051.db2.gz JFIVWXLBNZSMNH-QENILXLESA-N 0 2 411.867 1.828 50 10 HDCALN CN(C)c1ccc([C@@H]2CC(c3c(O)[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2)cc1 ZINC000101762347 560800400 /nfs/dbraw/zinc/80/04/00/560800400.db2.gz QZPAIPQYVUJCMR-KRWDZBQOSA-N 0 2 405.458 1.795 50 10 HDCALN CN(C)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(Cc4ccccc4)c3O)=NN2)cc1 ZINC000101762347 560800402 /nfs/dbraw/zinc/80/04/02/560800402.db2.gz QZPAIPQYVUJCMR-KRWDZBQOSA-N 0 2 405.458 1.795 50 10 HDCALN O=C1[N-]C(=O)N(c2cccc(C(F)(F)F)c2)C(=O)C1=CNCC[NH+]1CCOCC1 ZINC000020023722 558321836 /nfs/dbraw/zinc/32/18/36/558321836.db2.gz LNBBVXKARDEVIR-KAMYIIQDSA-N 0 2 412.368 1.094 50 10 HDCALN O=C(c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1)N1CCOCC1 ZINC000097944367 559124653 /nfs/dbraw/zinc/12/46/53/559124653.db2.gz ZBWTYWJCJZVSGE-JXAWBTAJSA-N 0 2 420.425 1.738 50 10 HDCALN CCN(CC)c1ccc([C@@H]2CC(c3c(O)n(C)c(=O)n(C)c3=O)=NN2C(C)=O)cc1 ZINC000101456251 560795345 /nfs/dbraw/zinc/79/53/45/560795345.db2.gz MFIGCVVUVAIOEU-KRWDZBQOSA-N 0 2 413.478 1.333 50 10 HDCALN Cc1[nH]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCCO)cc1 ZINC000101124980 560788183 /nfs/dbraw/zinc/78/81/83/560788183.db2.gz VGVPJAPTXIQPTD-LDADJPATSA-N 0 2 418.450 1.815 50 10 HDCALN Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)NCCO)cc1 ZINC000095470931 568626262 /nfs/dbraw/zinc/62/62/62/568626262.db2.gz ZJWJNYPVBHGSFX-UYRXBGFRSA-N 0 2 414.487 1.984 50 10 HDCALN NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000038176753 568975033 /nfs/dbraw/zinc/97/50/33/568975033.db2.gz VESWUYPPQLTGGL-ZROIWOOFSA-N 0 2 420.834 1.566 50 10 HDCALN Cc1cc(S(N)(=O)=O)ccc1NC=C1C(=O)NC(=O)N(c2ccccc2)C1=O ZINC000006500895 132311246 /nfs/dbraw/zinc/31/12/46/132311246.db2.gz DTGJMPYKPPSHBD-UVTDQMKNSA-N 0 2 400.416 1.221 50 10 HDCALN COc1cc(NS(=O)(=O)c2ccccc2[N+](=O)[O-])ccc1NS(C)(=O)=O ZINC000032088086 522757904 /nfs/dbraw/zinc/75/79/04/522757904.db2.gz FVKDLCHWVNEQKY-UHFFFAOYSA-N 0 2 401.422 1.776 50 10 HDCALN CNS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1 ZINC000103732777 560844079 /nfs/dbraw/zinc/84/40/79/560844079.db2.gz ZAEQFOMGVILKTP-RVDMUPIBSA-N 0 2 400.416 1.174 50 10 HDCALN CC(=O)c1cccc(S(=O)(=O)NCCC(=O)NCc2cc([N+](=O)[O-])ccc2O)c1 ZINC000036654464 569216820 /nfs/dbraw/zinc/21/68/20/569216820.db2.gz APPLDYUWAQZOIA-UHFFFAOYSA-N 0 2 421.431 1.488 50 10 HDCALN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(N2CCOCC2)o1 ZINC000000863725 527048276 /nfs/dbraw/zinc/04/82/76/527048276.db2.gz BYQGCCZUWCOBPW-GXDHUFHOSA-N 0 2 411.370 1.511 50 10 HDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNn3c(C)nc4ccccc4c3=O)C2=O)cc1 ZINC000004739904 559043188 /nfs/dbraw/zinc/04/31/88/559043188.db2.gz CKLMAWCVJGJPCC-WJDWOHSUSA-N 0 2 403.398 1.724 50 10 HDCALN COC(=O)c1c2c(sc1NC(=O)C[C@@H]1SC(N3CCOCC3)=NC1=O)CCC2 ZINC000012391046 568695619 /nfs/dbraw/zinc/69/56/19/568695619.db2.gz QBMYJSINVVBNEY-LBPRGKRZSA-N 0 2 423.516 1.682 50 10 HDCALN O=C(c1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3)C2=O)cc1)N1CCOCC1 ZINC000008440837 569003005 /nfs/dbraw/zinc/00/30/05/569003005.db2.gz ZBWTYWJCJZVSGE-NBVRZTHBSA-N 0 2 420.425 1.738 50 10 HDCALN COc1ccc(N2CC[NH+]([C@@H]3CC(=O)N(c4ccc(C(=O)[O-])cc4)C3=O)CC2)cc1 ZINC000001108896 132237212 /nfs/dbraw/zinc/23/72/12/132237212.db2.gz CBUZWBKEEMHEHO-LJQANCHMSA-N 0 2 409.442 1.848 50 10 HDCALN O=C1C(=Cc2ccc([N+](=O)[O-])cc2)SC(=S)N1C=C1C(=O)NC(=O)NC1=O ZINC000017223217 558826158 /nfs/dbraw/zinc/82/61/58/558826158.db2.gz PCGQGIYCBXXXPJ-BJMVGYQFSA-N 0 2 404.385 1.886 50 10 HDCALN COC(=O)c1ccc(Cl)cc1NC=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)N=C1C ZINC000013654929 558851167 /nfs/dbraw/zinc/85/11/67/558851167.db2.gz JFIVWXLBNZSMNH-UGMNDJHYSA-N 0 2 411.867 1.828 50 10 HDCALN COC(=O)c1ccc(Cl)cc1N=Cc1c(C)[nH]n([C@@H]2CCS(=O)(=O)C2)c1=O ZINC000013654929 558851170 /nfs/dbraw/zinc/85/11/70/558851170.db2.gz JFIVWXLBNZSMNH-UGMNDJHYSA-N 0 2 411.867 1.828 50 10 HDCALN Cc1cccc(N2C(=O)NC(=O)C(=CNn3c(C)nc4ccccc4c3=O)C2=O)c1 ZINC000005548091 560607792 /nfs/dbraw/zinc/60/77/92/560607792.db2.gz RJSZNISATJDDDB-WJDWOHSUSA-N 0 2 403.398 1.724 50 10 HDCALN NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3ccc(Cl)cc3)C2=O)cc1 ZINC000013590380 558545954 /nfs/dbraw/zinc/54/59/54/558545954.db2.gz YVIFBUHKRIWXJW-ZROIWOOFSA-N 0 2 420.834 1.566 50 10 HDCALN COc1ccc(N2CC[NH+]([C@H]3CC(=O)N(c4ccc(C(=O)[O-])cc4)C3=O)CC2)cc1 ZINC000100767615 559139931 /nfs/dbraw/zinc/13/99/31/559139931.db2.gz CBUZWBKEEMHEHO-IBGZPJMESA-N 0 2 409.442 1.848 50 10 HDCALN O=C1NC(=S)NC(=O)C1=Cc1cc(Br)cc(Br)c1O ZINC000000825262 559281548 /nfs/dbraw/zinc/28/15/48/559281548.db2.gz KTOIFIBPKZEGHD-UHFFFAOYSA-N 0 2 406.055 1.832 50 10 HDCALN COc1cccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)c1 ZINC000009183505 132336883 /nfs/dbraw/zinc/33/68/83/132336883.db2.gz LARZQSNNYDSHKJ-ACAGNQJTSA-N 0 2 411.326 1.999 50 10 HDCALN Cc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000004852156 132290584 /nfs/dbraw/zinc/29/05/84/132290584.db2.gz ITNRZTOIGSEDBJ-GDNBJRDFSA-N 0 2 400.416 1.221 50 10 HDCALN COC(=O)COc1ccc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)cc1OC ZINC000013801542 558882490 /nfs/dbraw/zinc/88/24/90/558882490.db2.gz MXKVLMQFCUJSOK-GDNBJRDFSA-N 0 2 410.382 1.913 50 10 HDCALN COC(=O)c1ccc(Cl)cc1NC=C1C(=O)N([C@@H]2CCS(=O)(=O)C2)N=C1C ZINC000101480660 560795848 /nfs/dbraw/zinc/79/58/48/560795848.db2.gz JFIVWXLBNZSMNH-ZBQKXELDSA-N 0 2 411.867 1.828 50 10 HDCALN COC(=O)c1ccc(Cl)cc1N=Cc1c(C)[nH]n([C@@H]2CCS(=O)(=O)C2)c1=O ZINC000101480660 560795849 /nfs/dbraw/zinc/79/58/49/560795849.db2.gz JFIVWXLBNZSMNH-ZBQKXELDSA-N 0 2 411.867 1.828 50 10 HDCALN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1 ZINC000013566769 569256029 /nfs/dbraw/zinc/25/60/29/569256029.db2.gz DQUXFDAIJWQFLM-PTNGSMBKSA-N 0 2 405.414 1.764 50 10 HDCALN O=S(=O)(Nc1ccc(N2CCOCC2)c2nonc21)c1cccc2nonc21 ZINC000017082336 132465019 /nfs/dbraw/zinc/46/50/19/132465019.db2.gz HOJIZWYEHNXVMX-UHFFFAOYSA-N 0 2 402.392 1.396 50 10 HDCALN CNS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(C)c3)C2=O)cc1 ZINC000103877213 560844551 /nfs/dbraw/zinc/84/45/51/560844551.db2.gz PTORMZYRJRKGNT-LFIBNONCSA-N 0 2 414.443 1.482 50 10 HDCALN NS(=O)(=O)c1ccc(NC=C2C(=O)NC(=O)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000101350787 568941303 /nfs/dbraw/zinc/94/13/03/568941303.db2.gz VESWUYPPQLTGGL-NTEUORMPSA-N 0 2 420.834 1.566 50 10 HDCALN