smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C\c1cc(Br)ccc1[O-] ZINC000008435021 554586938 /nfs/dbraw/zinc/58/69/38/554586938.db2.gz DQAOTSSEVUNJJB-JYRVWZFOSA-N -2 3 485.075 3.221 50 10 JGCAHL Cc1cccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)c1 ZINC000015722985 555958071 /nfs/dbraw/zinc/95/80/71/555958071.db2.gz YSRZXFCROLBQOM-QNGOZBTKSA-N -2 3 476.514 3.375 50 10 JGCAHL CC1=CC(=NNc2c([O-])c3c(N)cc(S(=O)(=O)[O-])cc3cc2S(=O)(=O)[O-])C=CC1=O ZINC000254868307 570106398 /nfs/dbraw/zinc/10/63/98/570106398.db2.gz CZHGAMWGHXFLPX-UHFFFAOYSA-N -3 3 453.454 3.050 50 10 JGCAHL COC(=O)c1c(C)sc(-c2c(-c3ccc(Cl)s3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000046009365 521757773 /nfs/dbraw/zinc/75/77/73/521757773.db2.gz KIVQZTYPFLPXCC-UHFFFAOYSA-N -2 3 451.913 3.466 50 10 JGCAHL Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)c1C ZINC000001154140 524534305 /nfs/dbraw/zinc/53/43/05/524534305.db2.gz ZMLFPUMEXXYUEF-MDWZMJQESA-N -2 3 462.243 3.280 50 10 JGCAHL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(Br)c3)C2=O)cc1Cl ZINC000013881162 555639609 /nfs/dbraw/zinc/63/96/09/555639609.db2.gz LEVFCSBOJOBIPU-WDZFZDKYSA-N -2 3 451.660 3.483 50 10 JGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1[O-] ZINC000022239176 555894779 /nfs/dbraw/zinc/89/47/79/555894779.db2.gz ZUSXLJOFGSTBTJ-UXBLZVDNSA-N -2 3 451.660 3.483 50 10 JGCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(OC)c(F)c3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000008674005 562950387 /nfs/dbraw/zinc/95/03/87/562950387.db2.gz RKZSVNDPLMJEEQ-UHFFFAOYSA-N -2 3 473.482 3.289 50 10 JGCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(OC)c(OC)c3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000086076756 569717687 /nfs/dbraw/zinc/71/76/87/569717687.db2.gz VFBCYEMQJWUAPP-UHFFFAOYSA-N -2 3 485.518 3.158 50 10 JGCAHL COc1ccc(N2CCN([C@@H](C(=O)[O-])c3cn(CCC(=O)[O-])c4ccc(OC)cc34)CC2)cc1 ZINC000036365687 569772895 /nfs/dbraw/zinc/77/28/95/569772895.db2.gz DOCQXCAUFWHTFK-XMMPIXPASA-N -2 3 467.522 3.081 50 10 JGCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(OC)cc3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000020897048 195240213 /nfs/dbraw/zinc/24/02/13/195240213.db2.gz XVEJGQNZFYIBNJ-UHFFFAOYSA-N -2 3 455.492 3.150 50 10 JGCAHL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)cc1 ZINC000001155054 521038731 /nfs/dbraw/zinc/03/87/31/521038731.db2.gz QZDDADBGOVIYGU-NTEUORMPSA-N -2 3 478.242 3.062 50 10 JGCAHL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)cc1C ZINC000001186517 524926907 /nfs/dbraw/zinc/92/69/07/524926907.db2.gz GNOOBBGKSDECLP-RIYZIHGNSA-N -2 3 462.243 3.280 50 10 JGCAHL Cc1ccccc1[N-]S(=O)(=O)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1 ZINC000016362977 525271740 /nfs/dbraw/zinc/27/17/40/525271740.db2.gz KNOQUKVUQBTVQG-HKWRFOASSA-N -2 3 476.514 3.375 50 10 JGCAHL CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc(I)c1[O-] ZINC000000993637 553896642 /nfs/dbraw/zinc/89/66/42/553896642.db2.gz LWKQEGVFWDIYMI-OVCLIPMQSA-N -2 3 478.286 3.474 50 10 JGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(I)c1[O-] ZINC000009311088 555087303 /nfs/dbraw/zinc/08/73/03/555087303.db2.gz XUXBEDPJXYCIMP-WUXMJOGZSA-N -2 3 498.660 3.325 50 10 JGCAHL COc1cc([N-]S(=O)(=O)c2ccc(NCc3cc(Br)ccc3[O-])cc2)nc(OC)n1 ZINC000009546576 555342256 /nfs/dbraw/zinc/34/22/56/555342256.db2.gz SMWPZSPAUFOMSG-UHFFFAOYSA-N -2 3 495.355 3.375 50 10 JGCAHL COc1cc(/C=C2\C(=O)N(c3ccc(S(=O)(=O)[O-])cc3)N=C2C)cc(Br)c1[O-] ZINC000022298902 555918555 /nfs/dbraw/zinc/91/85/55/555918555.db2.gz UGBTVECEZMILAV-AUWJEWJLSA-N -2 3 467.297 3.216 50 10 JGCAHL CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc(I)c1[O-] ZINC000015837446 556020969 /nfs/dbraw/zinc/02/09/69/556020969.db2.gz HMMSPNWJNCLYJB-XFFZJAGNSA-N -2 3 496.232 3.201 50 10 JGCAHL O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000013079233 556278495 /nfs/dbraw/zinc/27/84/95/556278495.db2.gz KYNWLAPCBCYMCV-UHFFFAOYSA-N -3 3 478.523 3.445 50 10 JGCAHL O=C([O-])CCc1ccc(S(=O)(=O)[N-]c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000013079233 556278496 /nfs/dbraw/zinc/27/84/96/556278496.db2.gz KYNWLAPCBCYMCV-UHFFFAOYSA-N -2 3 478.523 3.445 50 10 JGCAHL O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc([O-])c(I)c1 ZINC000001214889 194072337 /nfs/dbraw/zinc/07/23/37/194072337.db2.gz PUQVTTKWGNPMPE-KPKJPENVSA-N -2 3 468.634 3.317 50 10 JGCAHL COc1ccc(S(=O)(=O)[N-]c2cc(C)c([O-])c(S(=O)(=O)c3ccc(OC)cc3)c2)cc1 ZINC000002503803 525077012 /nfs/dbraw/zinc/07/70/12/525077012.db2.gz BMNISQVHUGKHNB-UHFFFAOYSA-N -2 3 463.533 3.351 50 10 JGCAHL O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C/c1cc(Br)ccc1[O-] ZINC000033334117 527081656 /nfs/dbraw/zinc/08/16/56/527081656.db2.gz DQAOTSSEVUNJJB-MDWZMJQESA-N -2 3 485.075 3.221 50 10 JGCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000008871927 554767892 /nfs/dbraw/zinc/76/78/92/554767892.db2.gz OAHBPJDICLGKSG-MRXNPFEDSA-N -3 3 490.412 3.268 50 10 JGCAHL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(OC)c3)C2=O)cc1 ZINC000009311417 555087796 /nfs/dbraw/zinc/08/77/96/555087796.db2.gz ZSTJPHFKESTKJQ-ZSOIEALJSA-N -2 3 461.268 3.228 50 10 JGCAHL COc1ccc(N2CCN([C@H](C(=O)[O-])c3cn(CCC(=O)[O-])c4ccc(OC)cc34)CC2)cc1 ZINC000036365686 569772811 /nfs/dbraw/zinc/77/28/11/569772811.db2.gz DOCQXCAUFWHTFK-DEOSSOPVSA-N -2 3 467.522 3.081 50 10 JGCAHL Cc1ccc(C)c(N2C(=O)/C(=C/c3ccc([O-])c(I)c3)C(=O)[N-]C2=S)c1 ZINC000001407665 194116170 /nfs/dbraw/zinc/11/61/70/194116170.db2.gz KCYXZGMCTCWZQJ-MDWZMJQESA-N -2 3 478.311 3.445 50 10 JGCAHL Cc1ccc(N2C(=O)/C(=C/c3ccc([O-])c(I)c3)C(=O)[N-]C2=S)cc1 ZINC000001153568 524916802 /nfs/dbraw/zinc/91/68/02/524916802.db2.gz QKQZIMJAVZPNFQ-MDWZMJQESA-N -2 3 464.284 3.137 50 10 JGCAHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1[O-] ZINC000009311093 555087236 /nfs/dbraw/zinc/08/72/36/555087236.db2.gz SWRBTWPBBKKVFR-RIYZIHGNSA-N -2 3 492.269 3.370 50 10 JGCAHL COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc(Br)c1[O-] ZINC000027527781 556289643 /nfs/dbraw/zinc/28/96/43/556289643.db2.gz PMDHYOFDFSWQCD-SDQBBNPISA-N -2 3 468.101 3.387 50 10 JGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(I)c1[O-] ZINC000001214802 194072429 /nfs/dbraw/zinc/07/24/29/194072429.db2.gz CDLDUGHRSNFQKV-VGOFMYFVSA-N -2 3 492.269 3.289 50 10 JGCAHL CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(C)c3)C2=O)cc(I)c1[O-] ZINC000033288549 520622195 /nfs/dbraw/zinc/62/21/95/520622195.db2.gz LWKQEGVFWDIYMI-NVNXTCNLSA-N -2 3 478.286 3.474 50 10 JGCAHL O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)/C1=C/c1ccc([O-])c(I)c1 ZINC000001153686 527048462 /nfs/dbraw/zinc/04/84/62/527048462.db2.gz YCGWIEXOQPJPHC-WUXMJOGZSA-N -2 3 468.634 3.317 50 10 JGCAHL COc1cc(/C=C2\C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc(Br)c1[O-] ZINC000000993993 553896568 /nfs/dbraw/zinc/89/65/68/553896568.db2.gz PMDHYOFDFSWQCD-WUXMJOGZSA-N -2 3 468.101 3.387 50 10 JGCAHL COC(=O)C[C@H](c1cnn2cccnc12)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096222834 569739772 /nfs/dbraw/zinc/73/97/72/569739772.db2.gz UHUGRFHMIFGNBV-CQSZACIVSA-N -2 3 473.441 3.315 50 10 biogenic JGCAHL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1[O-] ZINC000038170758 569799730 /nfs/dbraw/zinc/79/97/30/569799730.db2.gz HHTHESCEGWRIED-SDQBBNPISA-N -2 3 480.214 3.218 50 10 JGCAHL O=C1[N-]C(=O)c2cc(-c3ccc(/C=C4\C(=O)[N-]N(c5ccc(Br)cc5)C4=O)o3)ccc21 ZINC000001187272 194064934 /nfs/dbraw/zinc/06/49/34/194064934.db2.gz JAZMQVAPMQYGSY-LICLKQGHSA-N -2 3 478.258 3.054 50 10 JGCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1O ZINC000006214600 519749330 /nfs/dbraw/zinc/74/93/30/519749330.db2.gz ZOPNIMZYHSBZJB-MRXNPFEDSA-N -2 3 463.405 3.499 50 10 JGCAHL COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c(Br)c(Br)c1[O-] ZINC000015011928 521961781 /nfs/dbraw/zinc/96/17/81/521961781.db2.gz VYSRSBVGMXHZRH-YRNVUSSQSA-N -2 3 468.101 3.387 50 10 JGCAHL CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)c1 ZINC000001154657 553918224 /nfs/dbraw/zinc/91/82/24/553918224.db2.gz RDIUGOGOMYDSEF-RIYZIHGNSA-N -2 3 478.242 3.062 50 10 JGCAHL CCOc1cccc(N2C(=O)/C(=C/c3cc(Br)c([O-])c(OC)c3)C(=O)[N-]C2=S)c1 ZINC000009056446 554874769 /nfs/dbraw/zinc/87/47/69/554874769.db2.gz JUPVHHKYTIKFIB-VGOFMYFVSA-N -2 3 477.336 3.393 50 10 JGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1[O-] ZINC000022135456 555881063 /nfs/dbraw/zinc/88/10/63/555881063.db2.gz KZRXVAIUAWTPDJ-VGOFMYFVSA-N -2 3 492.269 3.289 50 10 JGCAHL COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(I)c1[O-] ZINC000009891823 195015550 /nfs/dbraw/zinc/01/55/50/195015550.db2.gz KZRXVAIUAWTPDJ-AUWJEWJLSA-N -2 3 492.269 3.289 50 10 JGCAHL CCOc1cccc(N2C(=O)/C(=C\c3cc(Br)c([O-])c(OC)c3)C(=O)[N-]C2=S)c1 ZINC000016693223 521382870 /nfs/dbraw/zinc/38/28/70/521382870.db2.gz JUPVHHKYTIKFIB-AUWJEWJLSA-N -2 3 477.336 3.393 50 10 JGCAHL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c(OC)c3)C2=O)cc1 ZINC000009259608 523963124 /nfs/dbraw/zinc/96/31/24/523963124.db2.gz PJPPNTAWTXSPPF-ZSOIEALJSA-N -2 3 492.269 3.234 50 10 JGCAHL COc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)cc1 ZINC000006038761 554500549 /nfs/dbraw/zinc/50/05/49/554500549.db2.gz BUOKURPEUWRCIY-QNGOZBTKSA-N -2 3 492.513 3.075 50 10 JGCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-] ZINC000008871926 554767852 /nfs/dbraw/zinc/76/78/52/554767852.db2.gz OAHBPJDICLGKSG-INIZCTEOSA-N -3 3 490.412 3.268 50 10 JGCAHL COc1nccnc1[N-]S(=O)(=O)c1ccc(NCc2cc(Br)ccc2[O-])cc1 ZINC000009546578 555342324 /nfs/dbraw/zinc/34/23/24/555342324.db2.gz HOQGADCMKWHERP-UHFFFAOYSA-N -2 3 465.329 3.366 50 10 JGCAHL COC(=O)C[C@H]1c2cccnc2Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096222365 569739517 /nfs/dbraw/zinc/73/95/17/569739517.db2.gz CWNQBIJFLGGPDN-LBPRGKRZSA-N -2 3 463.398 3.478 50 10 biogenic JGCAHL COC(=O)C[C@@H](c1cnn2cccnc12)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096222832 569739787 /nfs/dbraw/zinc/73/97/87/569739787.db2.gz UHUGRFHMIFGNBV-AWEZNQCLSA-N -2 3 473.441 3.315 50 10 biogenic JGCAHL CCc1ccc([C@@H]2CC(c3ccc(O)cc3)=NN2c2nc([O-])c(CC(=O)N[C@@H](C)C(=O)[O-])s2)cc1 ZINC000252498456 570082301 /nfs/dbraw/zinc/08/23/01/570082301.db2.gz RCLRMULGNWZCSF-WVFSVQOHSA-N -2 3 494.573 3.083 50 10 JGCAHL COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1ccccc1F)CN(Cc1ccccc1[O-])CC2 ZINC000014969065 521792202 /nfs/dbraw/zinc/79/22/02/521792202.db2.gz WRCBEZOSQMEGDT-UHFFFAOYSA-N -2 3 490.578 3.416 50 10 JGCAHL Cc1noc(C)c1S(=O)(=O)[N-]c1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1 ZINC000009465500 555239902 /nfs/dbraw/zinc/23/99/02/555239902.db2.gz DSYZVQFVZWKFQM-UHFFFAOYSA-N -2 3 479.536 3.054 50 10 JGCAHL COC(=O)c1c2c(sc1S(=O)(=O)[N-]CCc1ccccc1)CN(Cc1ccccc1[O-])CC2 ZINC000014998222 555842701 /nfs/dbraw/zinc/84/27/01/555842701.db2.gz QWKYCNSGTDOUGJ-UHFFFAOYSA-N -2 3 486.615 3.320 50 10 JGCAHL O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C/c1cc(Br)c([O-])cc1O ZINC000032194001 556433443 /nfs/dbraw/zinc/43/34/43/556433443.db2.gz DENCRQBRQNSFLE-NYYWCZLTSA-N -2 3 498.152 3.454 50 10 JGCAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@H](c1ccc3c(c1)OCO3)CC(=O)O2 ZINC000096221357 569738823 /nfs/dbraw/zinc/73/88/23/569738823.db2.gz XZWQMHOPHFEGIM-LBPRGKRZSA-N -2 3 476.393 3.452 50 10 biogenic JGCAHL CCc1ccc([C@@H]2CC(c3ccc(O)cc3)=NN2c2nc([O-])c(CC(=O)N[C@H](C)C(=O)[O-])s2)cc1 ZINC000252498454 570082273 /nfs/dbraw/zinc/08/22/73/570082273.db2.gz RCLRMULGNWZCSF-PUCZYUMASA-N -2 3 494.573 3.083 50 10 JGCAHL CCc1ccc([C@@H]2CC(c3ccc(O)cc3)=NN2c2nc([O-])c(CC(=O)N[C@@H](C)C(=O)[O-])s2)cc1 ZINC000252498455 570082283 /nfs/dbraw/zinc/08/22/83/570082283.db2.gz RCLRMULGNWZCSF-SZFUDVHCSA-N -2 3 494.573 3.083 50 10 JGCAHL O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc(Br)c([O-])cc1O ZINC000001198634 527055903 /nfs/dbraw/zinc/05/59/03/527055903.db2.gz AQMJESKJUYMLEH-VZUCSPMQSA-N -2 3 453.701 3.345 50 10 JGCAHL COc1cc(/C=C2\C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc(I)c1[O-] ZINC000009763408 555488819 /nfs/dbraw/zinc/48/88/19/555488819.db2.gz NGOPJBFUHXSLQR-LFYBBSHMSA-N -2 3 470.650 3.120 50 10 JGCAHL CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(I)c([O-])c(OC)c2)C1=O ZINC000015837581 556020874 /nfs/dbraw/zinc/02/08/74/556020874.db2.gz XNJAVNOJBMVIQQ-JYRVWZFOSA-N -2 3 492.269 3.234 50 10 JGCAHL COC(=O)C[C@H](c1cnn(C)c1C)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096220943 569738626 /nfs/dbraw/zinc/73/86/26/569738626.db2.gz JZMMZYPAGLFJCV-CQSZACIVSA-N -2 3 450.447 3.314 50 10 biogenic JGCAHL COC(=O)C[C@@H]1c2cccnc2Oc2cc(=O)c3c([O-])c([O-])c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096222363 569739397 /nfs/dbraw/zinc/73/93/97/569739397.db2.gz CWNQBIJFLGGPDN-GFCCVEGCSA-N -2 3 463.398 3.478 50 10 biogenic JGCAHL COc1ccc([N-]S(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)cc1 ZINC000101350152 569793961 /nfs/dbraw/zinc/79/39/61/569793961.db2.gz BUOKURPEUWRCIY-RCCKNPSSSA-N -2 3 492.513 3.075 50 10 JGCAHL CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)cc3)C2=O)cc(I)c1[O-] ZINC000001436612 194120260 /nfs/dbraw/zinc/12/02/60/194120260.db2.gz IMPJQDWVMYJJKY-RIYZIHGNSA-N -2 3 464.259 3.165 50 10 JGCAHL O=C1[N-]C(=S)S/C1=C/c1cc(I)c([O-])c(I)c1 ZINC000016383337 527056944 /nfs/dbraw/zinc/05/69/44/527056944.db2.gz UWZSTBUXXVVCKT-XVNBXDOJSA-N -2 3 489.097 3.090 50 10 JGCAHL CCOc1ccc(N2C(=O)/C(=C/c3cc(Br)c([O-])c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000002878712 554400255 /nfs/dbraw/zinc/40/02/55/554400255.db2.gz ZIPXLJPGNHOLEQ-RIYZIHGNSA-N -2 3 477.336 3.393 50 10 JGCAHL COC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CCC(C(=O)[O-])CC3)c2=O)cc1 ZINC000094993366 569721444 /nfs/dbraw/zinc/72/14/44/569721444.db2.gz GKAZLUGLGBDEOD-UHFFFAOYSA-N -2 3 453.447 3.374 50 10 JGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(I)c1[O-] ZINC000003002913 194199585 /nfs/dbraw/zinc/19/95/85/194199585.db2.gz QQPDORVCJSPURI-UXBLZVDNSA-N -2 3 498.660 3.325 50 10 JGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1[O-] ZINC000016194976 521962853 /nfs/dbraw/zinc/96/28/53/521962853.db2.gz OPXRHKNVHULYIC-WUXMJOGZSA-N -2 3 451.660 3.483 50 10 JGCAHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc(F)cc3)cc2)c1 ZINC000013066952 556264091 /nfs/dbraw/zinc/26/40/91/556264091.db2.gz AMCDYEHDGBHVGZ-UHFFFAOYSA-N -3 3 450.469 3.126 50 10 JGCAHL O=C([O-])c1cccc(S(=O)(=O)[N-]c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1 ZINC000013066952 556264094 /nfs/dbraw/zinc/26/40/94/556264094.db2.gz AMCDYEHDGBHVGZ-UHFFFAOYSA-N -2 3 450.469 3.126 50 10 JGCAHL CCOC(=O)c1c(C)sc(-c2c(-c3ccc(OC)c(OC)c3)nc3[nH]c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000086076753 569717786 /nfs/dbraw/zinc/71/77/86/569717786.db2.gz GOCRKUMNUAPDBZ-UHFFFAOYSA-N -2 3 471.491 3.148 50 10 JGCAHL CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(I)c1[O-] ZINC000001194912 520628478 /nfs/dbraw/zinc/62/84/78/520628478.db2.gz AVKTZHDVAISVSD-MDWZMJQESA-N -2 3 494.310 3.227 50 10 JGCAHL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)cc1 ZINC000001154273 523962720 /nfs/dbraw/zinc/96/27/20/523962720.db2.gz KDHXJYPLXQNLFN-NTEUORMPSA-N -2 3 462.243 3.226 50 10 JGCAHL COc1cc([N-]S(=O)(=O)c2ccc(NCc3cc(Cl)ccc3[O-])cc2)nc(OC)n1 ZINC000009546575 555342183 /nfs/dbraw/zinc/34/21/83/555342183.db2.gz GVYONAVPOOKLCF-UHFFFAOYSA-N -2 3 450.904 3.266 50 10 JGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1[O-] ZINC000014010742 555670354 /nfs/dbraw/zinc/67/03/54/555670354.db2.gz JUQBIMCKNILWKA-WUXMJOGZSA-N -2 3 451.660 3.483 50 10 JGCAHL COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc(Br)c1[O-] ZINC000015822245 556010466 /nfs/dbraw/zinc/01/04/66/556010466.db2.gz YZEWYKXIRPIKNL-SDQBBNPISA-N -2 3 451.273 3.134 50 10 JGCAHL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(Br)c1[O-] ZINC000015836360 520628812 /nfs/dbraw/zinc/62/88/12/520628812.db2.gz PBYCHUJIHHCBGX-RIYZIHGNSA-N -2 3 489.278 3.006 50 10 JGCAHL Cc1ccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3ccc4[nH]c(=O)sc4c3)cc2)cc1 ZINC000012461868 525609011 /nfs/dbraw/zinc/60/90/11/525609011.db2.gz XZIWONQGJYGULH-UHFFFAOYSA-N -2 3 475.573 3.500 50 10 JGCAHL O=[N+]([O-])c1cccc(S(=O)(=O)[N-]c2ccc([N-]S(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)c1 ZINC000006088985 527394618 /nfs/dbraw/zinc/39/46/18/527394618.db2.gz XJMHJCOGOIPIKT-UHFFFAOYSA-N -2 3 478.464 3.105 50 10 JGCAHL COc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)c3ccc(OC)cc3)c([O-])cc2C)cc1 ZINC000002503813 554230273 /nfs/dbraw/zinc/23/02/73/554230273.db2.gz IBRNBGRXPGRLQT-UHFFFAOYSA-N -2 3 463.533 3.351 50 10 JGCAHL COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000006023463 554500285 /nfs/dbraw/zinc/50/02/85/554500285.db2.gz XLTZZQLGXAKRIF-KRWDZBQOSA-N -2 3 475.441 3.368 50 10 JGCAHL O=C1[N-]C(=S)N(c2cccc(Br)c2)C(=O)/C1=C\c1cc(Br)c([O-])cc1O ZINC000008441011 569590202 /nfs/dbraw/zinc/59/02/02/569590202.db2.gz DENCRQBRQNSFLE-WCIBSUBMSA-N -2 3 498.152 3.454 50 10 JGCAHL CCOc1ccc(-c2nc3n(C)c(=O)[nH]c([O-])c-3c2-c2sc(C)c(C(=O)OC)c2[O-])cc1 ZINC000086076788 569717735 /nfs/dbraw/zinc/71/77/35/569717735.db2.gz HVUXEAJMBUOMOF-UHFFFAOYSA-N -2 3 455.492 3.150 50 10 JGCAHL COC(=O)C[C@@H](c1cnn(C)c1C)c1c(=O)c(O)c([O-])c2c([O-])cc(-c3ccccc3)oc1-2 ZINC000096220945 569738682 /nfs/dbraw/zinc/73/86/82/569738682.db2.gz JZMMZYPAGLFJCV-AWEZNQCLSA-N -2 3 450.447 3.314 50 10 biogenic JGCAHL COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(Br)c(Br)c1[O-] ZINC000033351013 521950299 /nfs/dbraw/zinc/95/02/99/521950299.db2.gz VYSRSBVGMXHZRH-XFFZJAGNSA-N -2 3 468.101 3.387 50 10 JGCAHL O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc(Br)c([O-])cc1O ZINC000016676082 527056488 /nfs/dbraw/zinc/05/64/88/527056488.db2.gz LABRUYGFPZSPQZ-NYYWCZLTSA-N -2 3 453.701 3.345 50 10 JGCAHL CC(C)OC(=O)C(=C([O-])C(F)(F)F)c1cc([N-]S(=O)(=O)c2ccc(F)cc2)ccc1O ZINC000006214568 554520168 /nfs/dbraw/zinc/52/01/68/554520168.db2.gz ZOPNIMZYHSBZJB-INIZCTEOSA-N -2 3 463.405 3.499 50 10 JGCAHL CCOC(=O)c1c(C)sc(-c2c(-c3cccc(OC)c3)nc3n(C)c(=O)[nH]c([O-])c2-3)c1[O-] ZINC000086076814 569717747 /nfs/dbraw/zinc/71/77/47/569717747.db2.gz WPXKJNGAFCSMDK-UHFFFAOYSA-N -2 3 455.492 3.150 50 10 JGCAHL O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c([O-])c([O-])c1-3)[C@@H](c1ccc3c(c1)OCO3)CC(=O)O2 ZINC000096221358 569738849 /nfs/dbraw/zinc/73/88/49/569738849.db2.gz XZWQMHOPHFEGIM-GFCCVEGCSA-N -2 3 476.393 3.452 50 10 biogenic JGCAHL Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc([O-])c(I)c3)C2=O)c1 ZINC000002945177 194175700 /nfs/dbraw/zinc/17/57/00/194175700.db2.gz CMYTTYQVEHHFKK-RIYZIHGNSA-N -2 3 462.243 3.280 50 10 JGCAHL COc1ccc(S(=O)(=O)[N-]c2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000006023464 554500174 /nfs/dbraw/zinc/50/01/74/554500174.db2.gz XLTZZQLGXAKRIF-QGZVFWFLSA-N -2 3 475.441 3.368 50 10 JGCAHL O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)[N-]c2ccccc2)cc1 ZINC000015722646 555957768 /nfs/dbraw/zinc/95/77/68/555957768.db2.gz QGBWVESLDVBJKO-HKWRFOASSA-N -2 3 462.487 3.066 50 10 JGCAHL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1[O-] ZINC000015837806 556021297 /nfs/dbraw/zinc/02/12/97/556021297.db2.gz LAYZUYWUGXAEHF-LFYBBSHMSA-N -2 3 451.660 3.483 50 10 JGCAHL CCc1ccc([C@@H]2CC(c3ccc(O)cc3)=NN2c2nc([O-])c(CC(=O)N[C@H](C)C(=O)[O-])s2)cc1 ZINC000252498453 570082309 /nfs/dbraw/zinc/08/23/09/570082309.db2.gz RCLRMULGNWZCSF-OREJSRFESA-N -2 3 494.573 3.083 50 10 JGCAHL