smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)c(OC)c3)C2=O)cc1 ZINC000408809920 560643890 /nfs/dbraw/zinc/64/38/90/560643890.db2.gz LGYJLYKTKFHPNP-XNTDXEJSSA-N 0 2 410.382 2.157 40 10 HECBLN CCOc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000408954593 560657378 /nfs/dbraw/zinc/65/73/78/560657378.db2.gz RWDROBGGBANLJW-RIYZIHGNSA-N 0 2 410.382 2.489 40 10 HECBLN O=C1NC(=O)N(c2ccccc2F)C(=O)/C1=C/c1ccc(N2CCOCC2)c(F)c1 ZINC000409143599 560684266 /nfs/dbraw/zinc/68/42/66/560684266.db2.gz CWSPKRMCJVOOCI-SDNWHVSQSA-N 0 2 413.380 2.468 40 10 HECBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3cc4[nH]c(=O)[nH]c4cc3N(C)C)C2=O)c1 ZINC000408530939 557299716 /nfs/dbraw/zinc/29/97/16/557299716.db2.gz JVYQYAGGDDHTOR-JLHYYAGUSA-N 0 2 420.429 2.222 40 10 HECBLN COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c1O ZINC000408853577 560647481 /nfs/dbraw/zinc/64/74/81/560647481.db2.gz PTMZNFXACKIJHJ-NTUHNPAUSA-N 0 2 401.306 2.115 40 10 HECBLN CC(=O)[C@@]1(N=Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)CCOC1=O ZINC000104123383 559158192 /nfs/dbraw/zinc/15/81/92/559158192.db2.gz SEQHLNPJWFZWSM-IENXAOORSA-N 0 2 409.449 2.006 40 10 HECBLN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1 ZINC000408856702 560647294 /nfs/dbraw/zinc/64/72/94/560647294.db2.gz QVTWOBVLBZSGPW-GZTJUZNOSA-N 0 2 412.373 2.434 40 10 HECBLN Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(=Cc2ccc(OCC(N)=O)cc2)C1=O ZINC000409224658 560697971 /nfs/dbraw/zinc/69/79/71/560697971.db2.gz LQAHNFQDPFQQPU-OVCLIPMQSA-N 0 2 413.817 2.179 40 10 HECBLN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cc(OC)c(O)c(OC)c2)C1=O ZINC000409231806 560700418 /nfs/dbraw/zinc/70/04/18/560700418.db2.gz MHTYQENJNXXBGJ-UKTHLTGXSA-N 0 2 412.398 2.475 40 10 HECBLN Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000103849077 560734555 /nfs/dbraw/zinc/73/45/55/560734555.db2.gz DPSNMXHESXXLHI-PCJMVEANSA-N 0 2 406.373 2.374 40 10 HECBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000100343801 559134224 /nfs/dbraw/zinc/13/42/24/559134224.db2.gz XAOIBQDZCZVXEY-YPOUMIDOSA-N 0 2 418.409 2.243 40 10 HECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c(Br)cc1O ZINC000409240769 560700020 /nfs/dbraw/zinc/70/00/20/560700020.db2.gz HUCVQHQWCHAVDP-VZUCSPMQSA-N 0 2 418.203 2.225 40 10 HECBLN CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c2ccccc21 ZINC000409394340 560719684 /nfs/dbraw/zinc/71/96/84/560719684.db2.gz ZBRQQIHTYQIORW-GZTJUZNOSA-N 0 2 418.409 2.266 40 10 HECBLN Cc1ccnc(NS(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=S)[nH]c3=O)cc2)n1 ZINC000017021100 558811824 /nfs/dbraw/zinc/81/18/24/558811824.db2.gz HTCNLWVMTHWXMF-QURGRASLSA-N 0 2 418.464 2.368 40 10 HECBLN CCOc1cc2c(cc1/C=C1\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C1=O)OCO2 ZINC000408952415 560657179 /nfs/dbraw/zinc/65/71/79/560657179.db2.gz NSCTXHZRDYWOGB-WLRTZDKTSA-N 0 2 424.365 2.209 40 10 HECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)cc(Br)c1O ZINC000409236185 560699058 /nfs/dbraw/zinc/69/90/58/560699058.db2.gz RVFKAADIAIBFBL-VZUCSPMQSA-N 0 2 418.203 2.225 40 10 HECBLN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2ccc(N3CCOCC3)o2)C1=O ZINC000409237651 560699385 /nfs/dbraw/zinc/69/93/85/560699385.db2.gz KMQNNQPNAIYHLL-FYWRMAATSA-N 0 2 411.414 2.181 40 10 HECBLN C#CCOc1c(OCC)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1[N+](=O)[O-] ZINC000033745114 569360512 /nfs/dbraw/zinc/36/05/12/569360512.db2.gz AFEBCZQOFVVKMA-WJDWOHSUSA-N 0 2 407.382 2.467 40 10 HECBLN CCOc1ccc(N2C(=O)NC(=O)C(=CNc3ccc([N+](=O)[O-])cc3O)C2=O)cc1 ZINC000408534843 557323954 /nfs/dbraw/zinc/32/39/54/557323954.db2.gz RLXOWSXEPJEDQU-GXDHUFHOSA-N 0 2 412.358 2.278 40 10 HECBLN Cc1ccc(C)c(N2C(=O)NC(=O)C(=CNC[C@@H](O)c3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000408536282 557329058 /nfs/dbraw/zinc/32/90/58/557329058.db2.gz VSXFODNFGYDJTM-GANRHZMWSA-N 0 2 424.413 2.002 40 10 HECBLN COc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(OC(C)=O)c(OC)c3)C2=O)c1 ZINC000408537914 557350220 /nfs/dbraw/zinc/35/02/20/557350220.db2.gz YAOLKZBQBQILDV-SXGWCWSVSA-N 0 2 410.382 2.296 40 10 HECBLN COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(OC)c1C ZINC000408956423 560657819 /nfs/dbraw/zinc/65/78/19/560657819.db2.gz WREUXZDCCNUWPK-RIYZIHGNSA-N 0 2 410.382 2.407 40 10 HECBLN CCOc1ccccc1N1C(=O)NC(=O)C(=Cc2cc3c(cc2OC)OCO3)C1=O ZINC000409238324 560699491 /nfs/dbraw/zinc/69/94/91/560699491.db2.gz MXADDDFOMOYCMZ-MDWZMJQESA-N 0 2 410.382 2.489 40 10 HECBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cn(CC(N)=O)c4ccccc34)C2=O)cc1 ZINC000009265496 132338070 /nfs/dbraw/zinc/33/80/70/132338070.db2.gz LTBAXSPEQCPEGO-YVLHZVERSA-N 0 2 402.410 2.101 40 10 HECBLN COc1ccc(NC=C2C(=O)NC(=O)N(c3ccccc3OC)C2=O)c([N+](=O)[O-])c1 ZINC000408527994 557296327 /nfs/dbraw/zinc/29/63/27/557296327.db2.gz DTXPOLXIQHLYSU-ZRDIBKRKSA-N 0 2 412.358 2.191 40 10 HECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNn3c(C)nc4ccccc4c3=O)C2=O)c(C)c1 ZINC000408533718 557317786 /nfs/dbraw/zinc/31/77/86/557317786.db2.gz OWHZFKZDEVEQRT-LFIBNONCSA-N 0 2 417.425 2.032 40 10 HECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)ccc1OC ZINC000408860266 560648014 /nfs/dbraw/zinc/64/80/14/560648014.db2.gz ZMYCKNBJJAIKPV-RIYZIHGNSA-N 0 2 410.382 2.489 40 10 HECBLN Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(=Cc2cccc(OCC(N)=O)c2)C1=O ZINC000409218498 560697751 /nfs/dbraw/zinc/69/77/51/560697751.db2.gz JBIAIWAZYQRQHK-NVNXTCNLSA-N 0 2 413.817 2.179 40 10 HECBLN NC(=O)COc1c(Cl)cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1Cl ZINC000033653672 568698013 /nfs/dbraw/zinc/69/80/13/568698013.db2.gz OARATCHGCJSLNL-SDQBBNPISA-N 0 2 406.225 2.319 40 10 HECBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(O)c(Cl)c3)C2=O)cc1 ZINC000006640476 536728932 /nfs/dbraw/zinc/72/89/32/536728932.db2.gz SELUVYHZZYAHPP-JYRVWZFOSA-N 0 2 400.774 2.499 40 10 HECBLN Cc1ccnc(NS(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=S)[nH]c3=O)cc2)n1 ZINC000104090328 559157842 /nfs/dbraw/zinc/15/78/42/559157842.db2.gz HTCNLWVMTHWXMF-DQRAZIAOSA-N 0 2 418.464 2.368 40 10 HECBLN O=C1NC(=O)N(c2cccc(F)c2)C(=O)/C1=C/c1ccc(N2CCOCC2)c(F)c1 ZINC000409123545 560680032 /nfs/dbraw/zinc/68/00/32/560680032.db2.gz HANZGNXVSJFCKE-MHWRWJLKSA-N 0 2 413.380 2.468 40 10 HECBLN CCOc1cccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3OC)OCO4)C2=O)c1 ZINC000409099719 568417599 /nfs/dbraw/zinc/41/75/99/568417599.db2.gz SYOWBDLLLMWVIS-CHHVJCJISA-N 0 2 410.382 2.489 40 10 HECBLN O=C1NC(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc([N+](=O)[O-])c(O)cc1O ZINC000408723596 557772971 /nfs/dbraw/zinc/77/29/71/557772971.db2.gz XLTXOIOWIQTADI-VZUCSPMQSA-N 0 2 419.802 2.491 40 10 HECBLN COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2cccc(F)c2)C1=O ZINC000408915835 560654116 /nfs/dbraw/zinc/65/41/16/560654116.db2.gz ZWEHFFAOLDHKCO-AWNIVKPZSA-N 0 2 415.333 2.418 40 10 HECBLN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1cc2c(cc1Cl)OCO2 ZINC000408950361 560656706 /nfs/dbraw/zinc/65/67/06/560656706.db2.gz JLKLROZLIPNVDM-QDEBKDIKSA-N 0 2 414.757 2.464 40 10 HECBLN CCOc1cc2c(cc1/C=C1/C(=O)NC(=O)N(c3ccc(OC)cc3)C1=O)OCO2 ZINC000409105440 560678410 /nfs/dbraw/zinc/67/84/10/560678410.db2.gz JKSXLYFJYFMBTC-NVNXTCNLSA-N 0 2 410.382 2.489 40 10 HECBLN COc1ccccc1N1C(=O)NC(=O)C(=CNc2nnc(-c3ccccc3)s2)C1=O ZINC000408531931 571309577 /nfs/dbraw/zinc/30/95/77/571309577.db2.gz PEPKCKOHLPZHBN-ACCUITESSA-N 0 2 421.438 2.793 40 10 HECBLN O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000409394079 560719608 /nfs/dbraw/zinc/71/96/08/560719608.db2.gz VHIPKUJPDKYMEU-SFQUDFHCSA-N 0 2 403.354 2.447 40 10 HECBLN O=C1NC(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc([N+](=O)[O-])c(O)cc1O ZINC000408722791 557771800 /nfs/dbraw/zinc/77/18/00/557771800.db2.gz NGHMHPVDHQNWDX-NYYWCZLTSA-N 0 2 419.802 2.491 40 10 HECBLN Cc1nnc(NS(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=S)[nH]c3=O)cc2)s1 ZINC000017021118 558811832 /nfs/dbraw/zinc/81/18/32/558811832.db2.gz VZTNKKAPOBXKHA-VHEBQXMUSA-N 0 2 424.493 2.429 40 10 HECBLN O=C1N[C@@H](c2ccc(O)c(O)c2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000006222067 559089318 /nfs/dbraw/zinc/08/93/18/559089318.db2.gz NJGREJILWMBXGP-TYNCELHUSA-N 0 2 402.350 2.263 40 10 HECBLN CCOC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)cc1 ZINC000408913664 560653639 /nfs/dbraw/zinc/65/36/39/560653639.db2.gz MULFPHITTRDQNH-LICLKQGHSA-N 0 2 412.373 2.434 40 10 HECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)cc(Br)c1O ZINC000409391092 560718852 /nfs/dbraw/zinc/71/88/52/560718852.db2.gz HAKQDTOAUQHVKQ-IZZDOVSWSA-N 0 2 418.203 2.225 40 10 HECBLN COc1ccc(N2N=C(C)C(=C(C)Nc3ccc(S(N)(=O)=O)cc3)C2=O)cc1 ZINC000013532718 558537050 /nfs/dbraw/zinc/53/70/50/558537050.db2.gz YBUUNBOANYHOQF-LDADJPATSA-N 0 2 400.460 2.451 40 10 HECBLN COc1ccc(-n2[nH]c(C)c(C(C)=Nc3ccc(S(N)(=O)=O)cc3)c2=O)cc1 ZINC000013532718 558537051 /nfs/dbraw/zinc/53/70/51/558537051.db2.gz YBUUNBOANYHOQF-LDADJPATSA-N 0 2 400.460 2.451 40 10 HECBLN O=C1NC(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(Br)o1 ZINC000408949607 560656755 /nfs/dbraw/zinc/65/67/55/560656755.db2.gz IMWZLNHAHIDOMZ-UXBLZVDNSA-N 0 2 405.160 2.437 40 10 HECBLN NC(=O)COc1ccc(Cl)cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000409226591 560698152 /nfs/dbraw/zinc/69/81/52/560698152.db2.gz UYHFABMSXMCOSR-RIYZIHGNSA-N 0 2 417.780 2.010 40 10 HECBLN COc1ccc([N+](=O)[O-])cc1NC=C1C(=O)NC(=O)N(c2ccccc2OC)C1=O ZINC000408532951 557315942 /nfs/dbraw/zinc/31/59/42/557315942.db2.gz NILNJVVKNXCOMF-ZRDIBKRKSA-N 0 2 412.358 2.191 40 10 HECBLN Cc1nnc(NS(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=S)[nH]c3=O)cc2)s1 ZINC000104090432 559157858 /nfs/dbraw/zinc/15/78/58/559157858.db2.gz VZTNKKAPOBXKHA-HNENSFHCSA-N 0 2 424.493 2.429 40 10 HECBLN Cc1cccc(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1C ZINC000408536666 557342035 /nfs/dbraw/zinc/34/20/35/557342035.db2.gz XEVQZVVIOWIKRN-PTNGSMBKSA-N 0 2 419.441 2.073 40 10 HECBLN CCOC(=O)COc1ccccc1/C=C1\C(=O)NC(=O)N(c2cccc(F)c2)C1=O ZINC000408914608 560653950 /nfs/dbraw/zinc/65/39/50/560653950.db2.gz RDQHUARACNMIGB-MHWRWJLKSA-N 0 2 412.373 2.434 40 10 HECBLN CC(Nc1ccc(S(N)(=O)=O)cc1)=C1C(C)=NN(c2ccc([N+](=O)[O-])cc2)C1=O ZINC000112287047 560777969 /nfs/dbraw/zinc/77/79/69/560777969.db2.gz STAOVSXTTPZBPK-BOPFTXTBSA-N 0 2 415.431 2.351 40 10 HECBLN CC(=Nc1ccc(S(N)(=O)=O)cc1)c1c(C)[nH]n(-c2ccc([N+](=O)[O-])cc2)c1=O ZINC000112287047 560777970 /nfs/dbraw/zinc/77/79/70/560777970.db2.gz STAOVSXTTPZBPK-BOPFTXTBSA-N 0 2 415.431 2.351 40 10 HECBLN Cc1coc(NS(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=O)[nH]c3=O)cc2)c1C ZINC000018141742 558831975 /nfs/dbraw/zinc/83/19/75/558831975.db2.gz ORBJEGHZJULAIB-QZQOTICOSA-N 0 2 404.408 2.071 40 10 HECBLN O=C1N[C@@H](c2ccc(O)c(O)c2)C(=C(O)c2cccs2)[C@@](O)(C(F)(F)F)N1 ZINC000006222066 559089371 /nfs/dbraw/zinc/08/93/71/559089371.db2.gz NJGREJILWMBXGP-SLEUVZQESA-N 0 2 402.350 2.263 40 10 HECBLN CCOc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000408851452 560647251 /nfs/dbraw/zinc/64/72/51/560647251.db2.gz ZOBMGEBCLHINMC-NTUHNPAUSA-N 0 2 413.342 2.071 40 10 HECBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(=O)OC)C2=O)cc1 ZINC000408990107 560662075 /nfs/dbraw/zinc/66/20/75/560662075.db2.gz MNUSKUKGTQXQCZ-ATVHPVEESA-N 0 2 408.410 2.467 40 10 HECBLN Cc1nn2c(nc(C)c(CCC(=O)NCc3ccc4c(c3)CCCN4C(C)C)c2=O)[nH]1 ZINC000019664553 132468732 /nfs/dbraw/zinc/46/87/32/132468732.db2.gz MTPGOAZDYGVOPW-UHFFFAOYSA-N 0 2 422.533 2.444 40 10 HECBLN Cc1ccc(C)c(N2C(=O)NC(=O)C(=CNc3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1 ZINC000408526194 557287428 /nfs/dbraw/zinc/28/74/28/557287428.db2.gz AGSHZSIOJPWOPY-RVDMUPIBSA-N 0 2 419.441 2.073 40 10 HECBLN CCc1ccccc1N1C(=O)NC(=O)C(=CNC(=O)NCCc2ccccc2)C1=O ZINC000408533930 557318951 /nfs/dbraw/zinc/31/89/51/557318951.db2.gz PPBPYUCWWLAEEM-SAPNQHFASA-N 0 2 406.442 2.258 40 10 HECBLN CN(Cc1cc(Br)cc(Br)c1O)CN1C(=O)CCC1=O ZINC000031666703 558751935 /nfs/dbraw/zinc/75/19/35/558751935.db2.gz IFTQIKFSMCJJRO-UHFFFAOYSA-N 0 2 406.074 2.456 40 10 HECBLN CCOC(=O)c1ccc(N2NC(=O)/C(=C/c3cc([N+](=O)[O-])cc(C)c3O)C2=O)cc1 ZINC000037613787 558805842 /nfs/dbraw/zinc/80/58/42/558805842.db2.gz QMNCAPXYICOGMX-YBEGLDIGSA-N 0 2 411.370 2.247 40 10 HECBLN CC(=O)[C@]1(N=Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)CCOC1=O ZINC000043910754 558834591 /nfs/dbraw/zinc/83/45/91/558834591.db2.gz SEQHLNPJWFZWSM-XZOUCZQKSA-N 0 2 409.449 2.006 40 10 HECBLN Cc1n[nH]c(C)c1NC=C1C(=O)NC(=O)N(c2ccc(Br)cc2)C1=O ZINC000408758168 558990990 /nfs/dbraw/zinc/99/09/90/558990990.db2.gz WJMUSGLDGMFFTE-KPKJPENVSA-N 0 2 404.224 2.368 40 10 HECBLN CC(=O)[C@]1(N=Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)CCOC1=O ZINC000104123387 559158218 /nfs/dbraw/zinc/15/82/18/559158218.db2.gz SEQHLNPJWFZWSM-JXLCAQNNSA-N 0 2 409.449 2.006 40 10 HECBLN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000409003905 560665061 /nfs/dbraw/zinc/66/50/61/560665061.db2.gz MCYWRLAKFWYIJV-VBKFSLOCSA-N 0 2 422.397 2.098 40 10 HECBLN NC(=O)COc1ccc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000409226123 560698106 /nfs/dbraw/zinc/69/81/06/560698106.db2.gz SGXCHSQQZLWIKH-NTUHNPAUSA-N 0 2 417.780 2.010 40 10 HECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccncc3)C2=O)c(Br)cc1O ZINC000409391582 560718980 /nfs/dbraw/zinc/71/89/80/560718980.db2.gz IUXXPZHRSUERMI-IZZDOVSWSA-N 0 2 418.203 2.225 40 10 HECBLN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OC(C)=O ZINC000033684297 569360297 /nfs/dbraw/zinc/36/02/97/569360297.db2.gz DIANNFLHEBJKBH-DHDCSXOGSA-N 0 2 411.370 2.380 40 10 HECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)c([N+](=O)[O-])cc1OC ZINC000408847148 560646690 /nfs/dbraw/zinc/64/66/90/560646690.db2.gz PMKRCTHLJONXQK-NTUHNPAUSA-N 0 2 415.333 2.418 40 10 HECBLN CN1C(=O)/C(=C/c2cc(Br)c(O)c(Br)c2)C(=O)NC1=S ZINC000408915543 560654129 /nfs/dbraw/zinc/65/41/29/560654129.db2.gz XOBOVEBDJLXXNL-QHHAFSJGSA-N 0 2 420.082 2.174 40 10 HECBLN CCOC(=O)COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3)C2=O)ccc1OC ZINC000409213593 560696189 /nfs/dbraw/zinc/69/61/89/560696189.db2.gz UZJHQDJGIUOGGL-WJDWOHSUSA-N 0 2 424.409 2.304 40 10 HECBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC(C)=O)c(OC)c3)C2=O)cc1 ZINC000408530268 557298327 /nfs/dbraw/zinc/29/83/27/557298327.db2.gz DQJJXEVKWCDMGL-YBEGLDIGSA-N 0 2 410.382 2.296 40 10 HECBLN COc1cc(/C=C2/C(=O)NC(=O)N(c3ccccc3OC)C2=O)ccc1OC(C)=O ZINC000408534855 557324189 /nfs/dbraw/zinc/32/41/89/557324189.db2.gz MRXRFTHIAJNETL-UVTDQMKNSA-N 0 2 410.382 2.296 40 10 HECBLN Cn1c(=O)oc2cc(NC=C3C(=O)NC(=O)N(c4ccc(Cl)cc4)C3=O)ccc21 ZINC000016363998 558788401 /nfs/dbraw/zinc/78/84/01/558788401.db2.gz NBJZWFDGWJNVQZ-LCYFTJDESA-N 0 2 412.789 2.364 40 10 HECBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)cc3OC)C2=O)cc1 ZINC000408802061 560642562 /nfs/dbraw/zinc/64/25/62/560642562.db2.gz CMZBTLVFQKHMBZ-MHWRWJLKSA-N 0 2 410.382 2.157 40 10 HECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc(F)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000408842752 560646280 /nfs/dbraw/zinc/64/62/80/560646280.db2.gz BBSSOIBLODUDNT-WUXMJOGZSA-N 0 2 401.306 2.115 40 10 HECBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3cccc(OCC(N)=O)c3)C2=O)cc1Cl ZINC000409221912 560698839 /nfs/dbraw/zinc/69/88/39/560698839.db2.gz BOBRUPUMXKLRNO-NVNXTCNLSA-N 0 2 413.817 2.179 40 10 HECBLN Cc1ccc(C)c(N2C(=O)NC(=O)C(=CNC(=O)NCCc3ccccc3)C2=O)c1 ZINC000408528194 557296479 /nfs/dbraw/zinc/29/64/79/557296479.db2.gz FNTMQCHZWFZUIJ-GHRIWEEISA-N 0 2 406.442 2.312 40 10 HECBLN CCOc1ccc(N2C(=O)NC(=O)C(=Cc3cc4c(cc3OC)OCO4)C2=O)cc1 ZINC000409111810 560678023 /nfs/dbraw/zinc/67/80/23/560678023.db2.gz CHEOAOPGOMFMJJ-NVNXTCNLSA-N 0 2 410.382 2.489 40 10 HECBLN Cc1ccc(Cl)cc1N1C(=O)NC(=O)C(=Cc2ccccc2OCC(N)=O)C1=O ZINC000409223778 560699041 /nfs/dbraw/zinc/69/90/41/560699041.db2.gz HOVBPXWUZQNNIL-RIYZIHGNSA-N 0 2 413.817 2.179 40 10 HECBLN COc1ccc(N2C(=O)NC(=O)C(=Cc3c(C)[nH]n(-c4ccccc4)c3=O)C2=O)cc1 ZINC000009260018 132337765 /nfs/dbraw/zinc/33/77/65/132337765.db2.gz XAOIBQDZCZVXEY-BOFQVRIASA-N 0 2 418.409 2.243 40 10 HECBLN Cc1ccc(N2C(=O)NC(=O)C(=CNn3c(C)nc4ccccc4c3=O)C2=O)cc1C ZINC000408535947 557325671 /nfs/dbraw/zinc/32/56/71/557325671.db2.gz UUMMTCRYBWFCAB-GZTJUZNOSA-N 0 2 417.425 2.032 40 10 HECBLN Cc1nc2ccccc2c(=O)n1N/C=C1/C(=O)NC(=O)N(c2ccc(Cl)cc2)C1=O ZINC000016363343 558788425 /nfs/dbraw/zinc/78/84/25/558788425.db2.gz ADKBHPBOBQEMJJ-GDNBJRDFSA-N 0 2 423.816 2.069 40 10 HECBLN CCOC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OC)cc3O)C2=O)cc1 ZINC000408881795 560649870 /nfs/dbraw/zinc/64/98/70/560649870.db2.gz OOLVORRJMUMNAR-MHWRWJLKSA-N 0 2 410.382 2.244 40 10 HECBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3ccc(Br)o3)C2=O)cc1 ZINC000409211350 560695239 /nfs/dbraw/zinc/69/52/39/560695239.db2.gz MZFXCXKGIXWJEN-XYOKQWHBSA-N 0 2 419.187 2.495 40 10 HECBLN CCOc1ccc(N2C(=O)NC(=O)C(=CNc3cc([N+](=O)[O-])ccc3O)C2=O)cc1 ZINC000408536999 557336186 /nfs/dbraw/zinc/33/61/86/557336186.db2.gz YTCIPWFXDCZWBI-GXDHUFHOSA-N 0 2 412.358 2.278 40 10 HECBLN COC(=O)c1ccc(N2C(=O)NC(=O)C(=Cc3cc(Cl)ccc3O)C2=O)cc1 ZINC000408894369 560650537 /nfs/dbraw/zinc/65/05/37/560650537.db2.gz HSCNGDDYEWLQLF-NTEUORMPSA-N 0 2 400.774 2.499 40 10 HECBLN COCCn1c(C)cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c1C ZINC000408947948 560656952 /nfs/dbraw/zinc/65/69/52/560656952.db2.gz DXHADKFFPIZJIN-CXUHLZMHSA-N 0 2 411.414 2.146 40 10 HECBLN C[NH+]1CCN(Cc2nc(C3(O)CC[NH+](Cc4ccccc4O)CC3)cs2)CC1 ZINC000225471976 291205482 /nfs/dbraw/zinc/20/54/82/291205482.db2.gz ZHLRMWBIHYESCP-UHFFFAOYSA-N 0 2 402.564 2.080 40 10 biogenic,in-vitro HECBLN COc1cc(N2CCCC2)c(OC)cc1/C=C1\C(=O)NC(=O)N(c2ccncc2)C1=O ZINC000409396522 560721138 /nfs/dbraw/zinc/72/11/38/560721138.db2.gz YUAXBBJDCKQGIX-LFIBNONCSA-N 0 2 422.441 2.365 40 10 HECBLN COc1cc(N2CCCC2)c(OC)cc1/C=C1/C(=O)NC(=O)N(c2cccnc2)C1=O ZINC000009265201 536825746 /nfs/dbraw/zinc/82/57/46/536825746.db2.gz VCCHVYDVXQWSJI-YBEGLDIGSA-N 0 2 422.441 2.365 40 10 HECBLN CC(=O)[C@@]1(N=Nc2ccc(S(=O)(=O)Nc3nnc(C)s3)cc2)CCOC1=O ZINC000043910750 558834596 /nfs/dbraw/zinc/83/45/96/558834596.db2.gz SEQHLNPJWFZWSM-WATITHJCSA-N 0 2 409.449 2.006 40 10 HECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc(Cl)c1O ZINC000408953332 560657201 /nfs/dbraw/zinc/65/72/01/560657201.db2.gz PVLYSBPBJGBYPD-NYYWCZLTSA-N 0 2 416.773 2.449 40 10 HECBLN CCc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)OC)cc3)C2=O)cc1 ZINC000408989979 560662098 /nfs/dbraw/zinc/66/20/98/560662098.db2.gz VVWRRDUYIVKBCH-PDGQHHTCSA-N 0 2 408.410 2.467 40 10 HECBLN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1N1CCOCC1 ZINC000409005217 560664396 /nfs/dbraw/zinc/66/43/96/560664396.db2.gz SISNSYOCKXIJMQ-LGMDPLHJSA-N 0 2 422.397 2.098 40 10 HECBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccccc3OCC(N)=O)C2=O)cc1Cl ZINC000409224955 560698102 /nfs/dbraw/zinc/69/81/02/560698102.db2.gz OJVXJYAUEQNRRE-RIYZIHGNSA-N 0 2 413.817 2.179 40 10 HECBLN COc1cc(C)c(/C=C2\C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)cc1OC ZINC000408549230 557393351 /nfs/dbraw/zinc/39/33/51/557393351.db2.gz RDZYZCWXOGPBNI-VGOFMYFVSA-N 0 2 410.382 2.407 40 10 HECBLN CCOC(=O)Cn1cc(/C=C2\C(=O)NC(=O)N(c3cccnc3)C2=O)c2ccccc21 ZINC000409238770 560699677 /nfs/dbraw/zinc/69/96/77/560699677.db2.gz BNBBJCHHZNRDPA-LICLKQGHSA-N 0 2 418.409 2.266 40 10 HECBLN O=C1NC(=O)N(c2ccncc2)C(=O)/C1=C/c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000409392826 560719288 /nfs/dbraw/zinc/71/92/88/560719288.db2.gz NUOBOOUFBRFJTE-SFQUDFHCSA-N 0 2 403.354 2.447 40 10 HECBLN COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000145940655 559115223 /nfs/dbraw/zinc/11/52/23/559115223.db2.gz VMHCZOJFILCETQ-NTUHNPAUSA-N 0 2 413.411 2.449 40 10 HECBLN Cc1cc(C)cc(N2C(=O)NC(=O)C(=Cc3ccc4c(c3)n(C)c(=O)n4C)C2=O)c1 ZINC000408899375 560651050 /nfs/dbraw/zinc/65/10/50/560651050.db2.gz OVNAFNHHJQYXGL-MHWRWJLKSA-N 0 2 404.426 2.160 40 10 HECBLN Cc1ccc(N2C(=O)NC(=O)C(=Cc3ccc(OCC(N)=O)cc3)C2=O)cc1Cl ZINC000409226236 560698131 /nfs/dbraw/zinc/69/81/31/560698131.db2.gz QBGWHPHXTSKUBJ-OVCLIPMQSA-N 0 2 413.817 2.179 40 10 HECBLN COc1ccc(N2C(=O)NC(=O)C(=CNc3ccc(N4CCOCC4)cc3)C2=O)cc1 ZINC000100998264 559142517 /nfs/dbraw/zinc/14/25/17/559142517.db2.gz ASHYEJMQKMXQNE-RGEXLXHISA-N 0 2 422.441 2.111 40 10 HECBLN COc1cc(/C=C2\C(=O)NC(=O)N(c3cccc(F)c3)C2=O)c([N+](=O)[O-])cc1OC ZINC000408915830 560654120 /nfs/dbraw/zinc/65/41/20/560654120.db2.gz ZUGCCGCMGLANCZ-AWNIVKPZSA-N 0 2 415.333 2.418 40 10 HECBLN O=C1NC(=O)N(c2ccccc2)C(=O)/C1=C\c1ccc(SCCO)c([N+](=O)[O-])c1 ZINC000032124771 527048071 /nfs/dbraw/zinc/04/80/71/527048071.db2.gz KWBSXIBQYVAJRV-UVTDQMKNSA-N 0 2 413.411 2.346 40 10 HECBLN CCOc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(C(=O)OC)cc3)C2=O)ccc1O ZINC000016688763 535659252 /nfs/dbraw/zinc/65/92/52/535659252.db2.gz LKKXAFDRMLTEGY-GDNBJRDFSA-N 0 2 410.382 2.244 40 10 HECBLN Cc1ccc(C)c(N2C(=O)NC(=O)C(=CNC[C@H](O)c3ccc([N+](=O)[O-])cc3)C2=O)c1 ZINC000408536281 557329085 /nfs/dbraw/zinc/32/90/85/557329085.db2.gz VSXFODNFGYDJTM-BXBHGGAKSA-N 0 2 424.413 2.002 40 10 HECBLN COc1cc(OC)c([N+](=O)[O-])cc1/C=C1\C(=O)NC(=O)N(c2ccc(F)cc2)C1=O ZINC000408849227 560647072 /nfs/dbraw/zinc/64/70/72/560647072.db2.gz VTWYWAHWHAABDR-NTUHNPAUSA-N 0 2 415.333 2.418 40 10 HECBLN CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc([N+](=O)[O-])c1OCC#N ZINC000033622730 569360141 /nfs/dbraw/zinc/36/01/41/569360141.db2.gz IYQLEONRQXEFFT-GDNBJRDFSA-N 0 2 408.370 2.357 40 10 HECBLN