smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1cccc(NC(=O)c2ccc(C(=O)[O-])c(C(=O)c3ccc(C(=O)[O-])c(C(=O)Nc4cccc(C#N)c4)c3)c2)c1 ZINC000001622920 551686507 /nfs/dbraw/zinc/68/65/07/551686507.db2.gz VCLLMLULIOZSIT-UHFFFAOYSA-N -2 0 558.506 4.562 40 30 KJEBRL COc1cc(C(C2=C([O-])c3ccccc3C(=O)C2=O)C2=C([O-])c3ccccc3C(=O)C2=O)cc(OC)c1OC ZINC000001707225 551690349 /nfs/dbraw/zinc/69/03/49/551690349.db2.gz XGMGLKKMIZOEMN-UHFFFAOYSA-N -2 0 526.497 4.579 40 30 KJEBRL CCOc1ccc(C(C2=C([O-])c3ccccc3C(=O)C2=O)C2=C([O-])c3ccccc3C(=O)C2=O)cc1OC ZINC000001707226 551690367 /nfs/dbraw/zinc/69/03/67/551690367.db2.gz WSCYRPJCMJANNY-UHFFFAOYSA-N -2 0 510.498 4.960 40 30 KJEBRL Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1cccc(C=CC(=O)c3ccccc3)c1)C(S(=O)(=O)[O-])=C2 ZINC000004701267 552472017 /nfs/dbraw/zinc/47/20/17/552472017.db2.gz YOSNYVQMEXJDJZ-DDXYLRNKSA-N -2 0 553.574 4.933 40 30 KJEBRL O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2cc(Br)cc(Br)c2[O-])cc1 ZINC000005345199 552497916 /nfs/dbraw/zinc/49/79/16/552497916.db2.gz QYIKPIKNEHCHQV-AWQFTUOYSA-N -2 0 517.224 4.925 40 30 KJEBRL Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(/N=C/c3cc(Br)cc(Br)c3[O-])cc2)n1 ZINC000005345208 552498012 /nfs/dbraw/zinc/49/80/12/552498012.db2.gz NMGXMCGVVPDQPX-LSHDLFTRSA-N -2 0 540.237 4.875 40 30 KJEBRL Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1cccc(C=CC(=O)c3ccccc3)c1)C(S(=O)(=O)[O-])=C2 ZINC000006137678 552542636 /nfs/dbraw/zinc/54/26/36/552542636.db2.gz YOSNYVQMEXJDJZ-KHCSPXTLSA-N -2 0 553.574 4.933 40 30 KJEBRL N#Cc1ccc(C=NNC(=O)c2cc([N-]S(=O)(=O)c3cccs3)cc([N-]S(=O)(=O)c3cccs3)c2)cc1 ZINC000008576293 553078375 /nfs/dbraw/zinc/07/83/75/553078375.db2.gz NTKULQNMZNPGQF-MFKUBSTISA-N -2 0 571.687 4.622 40 30 KJEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(C(F)(F)F)cc2)c([N+](=O)[O-])c1 ZINC000012540367 553388878 /nfs/dbraw/zinc/38/88/78/553388878.db2.gz JYVHRNHNFNRYGA-BRJLIKDPSA-N -2 0 508.434 4.559 40 30 KJEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccccc2C(F)(F)F)c([N+](=O)[O-])c1 ZINC000012648760 553409064 /nfs/dbraw/zinc/40/90/64/553409064.db2.gz RBPVMSDRIQRSOG-BRJLIKDPSA-N -2 0 508.434 4.559 40 30 KJEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1cccc(Cl)c1Cl ZINC000012649567 553409343 /nfs/dbraw/zinc/40/93/43/553409343.db2.gz SBDHYQKXWKVMEQ-FOKLQQMPSA-N -2 0 509.327 4.847 40 30 KJEBRL COc1ccc(/C(C)=N/N=C(\C)c2ccc(OC)c(CSCC(=O)[O-])c2)cc1CSCC(=O)[O-] ZINC000012974485 553431226 /nfs/dbraw/zinc/43/12/26/553431226.db2.gz CEHKUFQSHYHJDR-RYQLWAFASA-N -2 0 504.630 4.573 40 30 KJEBRL CCc1cccc2c(CN=Nc3ccc(S(=O)(=O)[N-]c4ccccc4C(=O)[O-])cc3[N+](=O)[O-])c[nH]c21 ZINC000014360100 553513830 /nfs/dbraw/zinc/51/38/30/553513830.db2.gz YZXGQGMXOPHMIY-VULFUBBASA-N -2 0 507.528 4.584 40 30 KJEBRL Cc1nn(-c2ccccc2)c(Cl)c1CN=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1[N+](=O)[O-] ZINC000017307574 553593062 /nfs/dbraw/zinc/59/30/62/553593062.db2.gz HCCQCKXHCWBSHF-VULFUBBASA-N -2 0 554.972 4.687 40 30 aggregator KJEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2cccc(C(F)(F)F)c2)c([N+](=O)[O-])c1 ZINC000025140199 553793134 /nfs/dbraw/zinc/79/31/34/553793134.db2.gz JKLKRVOUWPXPSE-BRJLIKDPSA-N -2 0 508.434 4.559 40 30 KJEBRL C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)C=CC(=O)[C@](O)(CC[C@@H]3C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)[O-])C[C@@H]34)[C@@H]2C1 ZINC000038143611 291855605 /nfs/dbraw/zinc/85/56/05/291855605.db2.gz BSSWIRVAMSGQMG-MDDLUEHWSA-N -2 0 510.627 4.519 40 30 biogenic,in-vitro KJEBRL C=C(C(=O)[O-])[C@@H]1CC[C@@]2(C)C=CC(=O)[C@@](O)(CC[C@@H]3C(=O)C=C[C@]4(C)CC[C@@H](C(=C)C(=O)[O-])C[C@@H]34)[C@@H]2C1 ZINC000038143612 291855606 /nfs/dbraw/zinc/85/56/06/291855606.db2.gz BSSWIRVAMSGQMG-FXAZDQDESA-N -2 0 510.627 4.519 40 30 biogenic,in-vitro KJEBRL CCOc1ccc(/N=C2/NC(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)[O-])cc(C(=O)[O-])c4)c3C)S2)cc1 ZINC000059248461 554386827 /nfs/dbraw/zinc/38/68/27/554386827.db2.gz JWQFQPKCMMZATA-XKZIYDEJSA-N -2 0 505.552 4.781 40 30 KJEBRL O=C(C=Cc1ccc(NN=C2C(=O)c3c(cc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1)c1ccccc1 ZINC000095100227 553698065 /nfs/dbraw/zinc/69/80/65/553698065.db2.gz QAXATWIPRIKCNJ-IHSVMURISA-N -3 0 618.623 4.597 40 30 KJEBRL O=C(C=Cc1ccc(NN=C2C(=O)c3c(cc(S(=O)(=O)[O-])cc3S(=O)(=O)[O-])C=C2S(=O)(=O)[O-])cc1)c1ccccc1 ZINC000095100228 553698022 /nfs/dbraw/zinc/69/80/22/553698022.db2.gz QAXATWIPRIKCNJ-GRNULJAFSA-N -3 0 618.623 4.597 40 30 KJEBRL O=C1c2c(ccc3cc(S(=O)(=O)[O-])ccc23)S/C1=C1\Sc2ccc3cc(S(=O)(=O)[O-])ccc3c2C1=O ZINC000097957691 553847443 /nfs/dbraw/zinc/84/74/43/553847443.db2.gz JHRMXIUCNRQSTP-VHXPQNKSSA-N -2 0 556.620 4.975 40 30 KJEBRL COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(N=Nc2c(N)[n-]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c1 ZINC000097982639 554004291 /nfs/dbraw/zinc/00/42/91/554004291.db2.gz LFZWGDXVZVVKSI-ZTKZIYFRSA-N -2 0 581.869 4.852 40 30 KJEBRL O=C([O-])[C@H](CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000098001574 554052863 /nfs/dbraw/zinc/05/28/63/554052863.db2.gz GAXUGMHTNWWJPM-YFKPBYRVSA-N -3 0 638.246 4.779 40 30 KJEBRL O=C([O-])[C@@H](CCCC[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000098001575 554052817 /nfs/dbraw/zinc/05/28/17/554052817.db2.gz GAXUGMHTNWWJPM-RXMQYKEDSA-N -3 0 638.246 4.779 40 30 KJEBRL CCCC(=O)c1c(O)c(CC2=C([O-])C(C(C)=O)=C(O)C(C)(C)C2=O)c(O)c(CC2=C([O-])C(C(C)=O)=C(O)C(C)(C)C2=O)c1O ZINC000100073528 554202875 /nfs/dbraw/zinc/20/28/75/554202875.db2.gz ABMAWOVWVRXUCA-UHFFFAOYSA-N -2 0 612.628 4.515 40 30 biogenic,in-vitro KJEBRL COc1ccc(-c2csc(-n3[n-]c(-c4ccc([N+](=O)[O-])cc4)c(N=Nc4ccc(C(=O)[O-])cc4)c3=O)n2)cc1 ZINC000100341424 554326011 /nfs/dbraw/zinc/32/60/11/554326011.db2.gz GIGJTEVWYOGHHR-BYNJWEBRSA-N -2 0 542.533 4.644 40 30 KJEBRL C/C(=N\c1c(O)cc(S(=O)(=O)[O-])c2ccccc21)c1c([O-])c2ccccc2n(-c2ccccc2)c1=O ZINC000100643619 554436656 /nfs/dbraw/zinc/43/66/56/554436656.db2.gz CAGQJZVOZMVTGA-LQKURTRISA-N -2 0 500.532 4.943 40 30 KJEBRL COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000100938873 554531591 /nfs/dbraw/zinc/53/15/91/554531591.db2.gz WMYYNQHAOJTESA-OBVRBEPISA-N -2 0 518.547 4.904 40 30 KJEBRL CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000101014601 554558921 /nfs/dbraw/zinc/55/89/21/554558921.db2.gz ZGJPARSPACLZPW-SWEXZPIWSA-N -2 0 509.646 4.954 40 30 KJEBRL CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000101014604 554558867 /nfs/dbraw/zinc/55/88/67/554558867.db2.gz ZGJPARSPACLZPW-MNTXUITRSA-N -2 0 509.646 4.954 40 30 KJEBRL CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000101014762 554559071 /nfs/dbraw/zinc/55/90/71/554559071.db2.gz CNLGQVBRRPJATI-TYSUYXETSA-N -2 0 509.646 4.954 40 30 KJEBRL CCCCCCCCOc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000101014764 554559050 /nfs/dbraw/zinc/55/90/50/554559050.db2.gz CNLGQVBRRPJATI-HDAKKWKLSA-N -2 0 509.646 4.954 40 30 KJEBRL CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000101015039 554559334 /nfs/dbraw/zinc/55/93/34/554559334.db2.gz BUIXKZJJJUVVIA-GDMHWUFWSA-N -2 0 509.646 4.952 40 30 KJEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000101015043 554559374 /nfs/dbraw/zinc/55/93/74/554559374.db2.gz BUIXKZJJJUVVIA-PLXAGUBRSA-N -2 0 509.646 4.952 40 30 KJEBRL CCCCCCC[C@@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000101015047 554559377 /nfs/dbraw/zinc/55/93/77/554559377.db2.gz BUIXKZJJJUVVIA-GUTWODCUSA-N -2 0 509.646 4.952 40 30 KJEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2/SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000101015050 554559336 /nfs/dbraw/zinc/55/93/36/554559336.db2.gz BUIXKZJJJUVVIA-CURYYVDXSA-N -2 0 509.646 4.952 40 30 KJEBRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCC#N ZINC000101602276 554804285 /nfs/dbraw/zinc/80/42/85/554804285.db2.gz LUCBOBBTJFVJDV-MUUNZHRXSA-N -2 0 521.577 4.765 40 30 KJEBRL COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[n-]n(-c3ccccc3)c2=O)ccc1OCC#N ZINC000101602280 554804269 /nfs/dbraw/zinc/80/42/69/554804269.db2.gz LUCBOBBTJFVJDV-NDEPHWFRSA-N -2 0 521.577 4.765 40 30 KJEBRL COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(N=Nc2c(N)[n-]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)c1 ZINC000102949531 555172486 /nfs/dbraw/zinc/17/24/86/555172486.db2.gz LFZWGDXVZVVKSI-BRPDVVIDSA-N -2 0 581.869 4.852 40 30 KJEBRL Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])c(C)c1 ZINC000102980413 555187364 /nfs/dbraw/zinc/18/73/64/555187364.db2.gz ZGWFBRVGHDRQLA-FOKLQQMPSA-N -2 0 519.923 4.726 40 30 KJEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc(OC(F)F)cc1OC(F)F ZINC000102980583 555187678 /nfs/dbraw/zinc/18/76/78/555187678.db2.gz XATPVFDRNCQOGB-LUOAPIJWSA-N -2 0 572.449 4.743 40 30 KJEBRL Cc1nn(-c2ccc(F)cc2)c(Cl)c1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]c1ccccc1C(=O)[O-] ZINC000102980622 555187574 /nfs/dbraw/zinc/18/75/74/555187574.db2.gz JPHGXYNGGCIUDO-UVHMKAGCSA-N -2 0 572.962 4.826 40 30 KJEBRL O=C([O-])c1ccccc1[N-]S(=O)(=O)c1ccc(N=NCc2ccc(OC(F)F)cc2OC(F)F)c([N+](=O)[O-])c1 ZINC000102980676 555187590 /nfs/dbraw/zinc/18/75/90/555187590.db2.gz SAIYSEVTULRZDQ-LUOAPIJWSA-N -2 0 572.449 4.743 40 30 KJEBRL COc1cc(CN=Nc2ccc(S(=O)(=O)[N-]c3ccccc3C(=O)[O-])cc2[N+](=O)[O-])ccc1OCCC(C)C ZINC000102982286 555188458 /nfs/dbraw/zinc/18/84/58/555188458.db2.gz ZPIUXHZZDVBAKF-JVWAILMASA-N -2 0 556.597 4.973 40 30 KJEBRL COC(=O)c1ccc(COc2ccc(CN=Nc3ccc(S(=O)(=O)[N-]c4ccccc4C(=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000102982320 555188431 /nfs/dbraw/zinc/18/84/31/555188431.db2.gz FTZPNXAMODBDPA-OCSSWDANSA-N -2 0 604.597 4.905 40 30 KJEBRL CC(N=Nc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)[O-])cc1[N+](=O)[O-])c1ccc2ccccc2c1O ZINC000102982407 555188787 /nfs/dbraw/zinc/18/87/87/555188787.db2.gz SADPVNASTWVQCW-CVKSISIWSA-N -3 0 520.523 4.789 40 30 KJEBRL O=C([N-]C1CCC([N-]C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)F)CC1)C(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000103066873 555247179 /nfs/dbraw/zinc/24/71/79/555247179.db2.gz IYMNJYRYYVNSIP-UHFFFAOYSA-N -2 0 570.268 4.872 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000103610189 555455332 /nfs/dbraw/zinc/45/53/32/555455332.db2.gz YRVRBKZDSLUGQC-KGENOOAVSA-N -2 0 546.576 4.671 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000103850794 571364836 /nfs/dbraw/zinc/36/48/36/571364836.db2.gz HVPZYFPMNUDCMJ-BUVRLJJBSA-N -2 0 544.535 4.897 40 30 KJEBRL O=C(Nc1ccccc1)C(N=Nc1cc(S(=O)(=O)[O-])ccc1Cl)=N[N-]c1cc(S(=O)(=O)[O-])ccc1Cl ZINC000104191526 571376473 /nfs/dbraw/zinc/37/64/73/571376473.db2.gz QJVIIRVRIAKJNW-SHQFVNCNSA-N -3 0 572.408 4.635 40 30 KJEBRL O=C(Nc1ccccc1)C(N=Nc1cc(S(=O)(=O)[O-])ccc1Cl)=N[N-]c1cc(S(=O)(=O)[O-])ccc1Cl ZINC000104191529 571376402 /nfs/dbraw/zinc/37/64/02/571376402.db2.gz QJVIIRVRIAKJNW-NHFDVBJFSA-N -3 0 572.408 4.635 40 30 KJEBRL O=C(Nc1ccccc1)C(N=Nc1cc(S(=O)(=O)[O-])ccc1Cl)=N[N-]c1cc(S(=O)(=O)[O-])ccc1Cl ZINC000104191532 571376460 /nfs/dbraw/zinc/37/64/60/571376460.db2.gz QJVIIRVRIAKJNW-FPIPYFJTSA-N -3 0 572.408 4.635 40 30 KJEBRL O=C(Nc1ccccc1)C(N=Nc1cc(S(=O)(=O)[O-])ccc1Cl)=N[N-]c1cc(S(=O)(=O)[O-])ccc1Cl ZINC000104191536 571376470 /nfs/dbraw/zinc/37/64/70/571376470.db2.gz QJVIIRVRIAKJNW-OYMPBZEMSA-N -3 0 572.408 4.635 40 30 KJEBRL O=C(Nc1ccccc1)C(N=Nc1ccc([N+](=O)[O-])cc1Cl)=N[N-]c1ccccc1S(=O)(=O)[O-] ZINC000104226548 571377401 /nfs/dbraw/zinc/37/74/01/571377401.db2.gz MOCITCPVWVJVLU-JAQXZBBUSA-N -2 0 502.896 4.643 40 30 KJEBRL O=C(Nc1ccccc1)C(N=Nc1ccc([N+](=O)[O-])cc1Cl)=N[N-]c1ccccc1S(=O)(=O)[O-] ZINC000104226553 571377422 /nfs/dbraw/zinc/37/74/22/571377422.db2.gz MOCITCPVWVJVLU-ZBNGHAHYSA-N -2 0 502.896 4.643 40 30 KJEBRL O=C(Nc1ccccc1)C(N=Nc1ccc([N+](=O)[O-])cc1Cl)=N[N-]c1ccccc1S(=O)(=O)[O-] ZINC000104226558 571377415 /nfs/dbraw/zinc/37/74/15/571377415.db2.gz MOCITCPVWVJVLU-PYDRTFRQSA-N -2 0 502.896 4.643 40 30 KJEBRL O=C(Nc1ccccc1)C(N=Nc1ccc([N+](=O)[O-])cc1Cl)=N[N-]c1ccccc1S(=O)(=O)[O-] ZINC000104226564 571377403 /nfs/dbraw/zinc/37/74/03/571377403.db2.gz MOCITCPVWVJVLU-RNIALGKRSA-N -2 0 502.896 4.643 40 30 KJEBRL O=S(=O)([N-]c1cccc([N-]S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)c1)c1c(F)c(F)c(F)c(F)c1F ZINC000104814432 571386486 /nfs/dbraw/zinc/38/64/86/571386486.db2.gz WJLZAUYEWKBPET-UHFFFAOYSA-N -2 0 568.370 4.679 40 30 KJEBRL CC(C)(C)OC(=O)N=C([N-]C(=O)OC(C)(C)C)NCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-] ZINC000104841252 571386927 /nfs/dbraw/zinc/38/69/27/571386927.db2.gz FNEGEHCONNLNCC-QHCPKHFHSA-N -2 0 582.654 4.774 40 30 KJEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000106897379 1067214408 /nfs/dbraw/zinc/21/44/08/1067214408.db2.gz BUIXKZJJJUVVIA-TVHJMYATSA-N -2 0 509.646 4.952 40 30 KJEBRL CCCCCCC[C@H](C)Oc1ccc(/C=C2\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OC ZINC000106897382 1067214511 /nfs/dbraw/zinc/21/45/11/1067214511.db2.gz BUIXKZJJJUVVIA-BCWQGJICSA-N -2 0 509.646 4.952 40 30 KJEBRL CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000106897471 1067214319 /nfs/dbraw/zinc/21/43/19/1067214319.db2.gz CNLGQVBRRPJATI-PNWWAVQQSA-N -2 0 509.646 4.954 40 30 KJEBRL CCCCCCCCOc1ccc(/C=C2\SC(=S)N([C@H](CC(=O)[O-])C(=O)[O-])C2=O)cc1OCC ZINC000106897473 1067214480 /nfs/dbraw/zinc/21/44/80/1067214480.db2.gz CNLGQVBRRPJATI-LCJWNIEWSA-N -2 0 509.646 4.954 40 30 KJEBRL CCN(CCOP(=O)([O-])[O-])S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000150344834 571459487 /nfs/dbraw/zinc/45/94/87/571459487.db2.gz JRSUJBJSUYPODE-UHFFFAOYSA-N -2 0 651.228 4.714 40 30 KJEBRL N=C(NN=Cc1cc(Br)cc(Br)c1[O-])NN=Cc1cc(Br)cc(Br)c1[O-] ZINC000150391621 571473935 /nfs/dbraw/zinc/47/39/35/571473935.db2.gz DRBLGJQRNJNLDI-CMDWGMEOSA-N -2 0 612.902 4.630 40 30 KJEBRL N=C(NN=Cc1cc(Br)cc(Br)c1[O-])NN=Cc1cc(Br)cc(Br)c1[O-] ZINC000150391625 571473924 /nfs/dbraw/zinc/47/39/24/571473924.db2.gz DRBLGJQRNJNLDI-LWKKFVLGSA-N -2 0 612.902 4.630 40 30 KJEBRL COc1ccc(NS(=O)(=O)c2ccc(C(C)N=Nc3ccc(S(=O)(=O)[N-]c4ccccc4C(=O)[O-])cc3[N+](=O)[O-])cc2)cc1 ZINC000150458006 571505365 /nfs/dbraw/zinc/50/53/65/571505365.db2.gz IBOFELSGXBIDJV-RDRPBHBLSA-N -2 0 639.668 4.739 40 30 KJEBRL CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](CCC(=O)[O-])N=C([O-])[C@@H](Cc1ccccc1)N=C([O-])[C@H](C)N=C([O-])[C@H]([NH3+])Cc1ccc(O)cc1)C(C)C)C(=O)NCC(=[NH2+])[O-] ZINC000328577326 572145595 /nfs/dbraw/zinc/14/55/95/572145595.db2.gz NUNBRHVOPFWRRG-IWINAVCJSA-N -3 0 782.896 4.819 40 30 in-vitro KJEBRL C=CCc1cc(C=Cc2nc([O-])c([N+](=O)[O-])c(=O)[n-]2)cc(OC)c1OCc1ccc(I)cc1 ZINC000408608409 572275539 /nfs/dbraw/zinc/27/55/39/572275539.db2.gz WGJNXIBLGZJDGB-JXMROGBWSA-N -2 0 561.332 4.887 40 30 KJEBRL CN1C(=O)/C(=C/c2cc(I)c([O-])c(I)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408787463 1066606226 /nfs/dbraw/zinc/60/62/26/1066606226.db2.gz AKOSYYCVHBQWCU-NRNLIPJVSA-N -2 0 606.179 4.533 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408788376 1066233775 /nfs/dbraw/zinc/23/37/75/1066233775.db2.gz FAOAJHROBYNVHL-MFKUBSTISA-N -2 0 540.572 4.984 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408789044 1066233087 /nfs/dbraw/zinc/23/30/87/1066233087.db2.gz IQYLYBBVNJDYRJ-PCLIKHOPSA-N -2 0 510.546 4.976 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408789494 1066605500 /nfs/dbraw/zinc/60/55/00/1066605500.db2.gz LNRGZWVHRGHBSB-BUVRLJJBSA-N -2 0 526.545 4.676 40 30 KJEBRL CN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)[O-])c(Br)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408792694 1066233447 /nfs/dbraw/zinc/23/34/47/1066233447.db2.gz BZGJNDNXFJNPAB-ZARUCZDRSA-N -2 0 570.215 4.607 40 30 KJEBRL CN1C(=O)/C(=C/c2cc(Br)c([O-])c(I)c2)S/C1=N/c1ccc(C(=O)[O-])cc1 ZINC000408798694 1066234548 /nfs/dbraw/zinc/23/45/48/1066234548.db2.gz WOGPZMKCEZBPAE-NRNLIPJVSA-N -2 0 559.179 4.691 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000408851532 1066252018 /nfs/dbraw/zinc/25/20/18/1066252018.db2.gz ZYVHKFIUNIVEAP-MDWZMJQESA-N -2 0 570.248 4.779 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408856487 1066651124 /nfs/dbraw/zinc/65/11/24/1066651124.db2.gz KKFXWOIENQNWCF-PCLIKHOPSA-N -2 0 510.546 4.976 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408859424 1066662569 /nfs/dbraw/zinc/66/25/69/1066662569.db2.gz XFTKMDAEKKDOQV-MFKUBSTISA-N -2 0 540.572 4.984 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408911863 1066697336 /nfs/dbraw/zinc/69/73/36/1066697336.db2.gz ORPLNVWNGUJVIJ-ZVHZXABRSA-N -2 0 544.535 4.897 40 30 KJEBRL COc1cc(/C=C2\S/C(=N/c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)ccc1OCC(=O)[O-] ZINC000408916648 1066694288 /nfs/dbraw/zinc/69/42/88/1066694288.db2.gz FPIYSDXJNJVWJL-OBVRBEPISA-N -2 0 518.547 4.661 40 30 KJEBRL C=CCc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408917397 1066267405 /nfs/dbraw/zinc/26/74/05/1066267405.db2.gz STRCOTVFIMWFJG-UCQKPKSFSA-N -2 0 546.576 4.671 40 30 KJEBRL O=C([O-])c1ccc(CN2C(=O)/C(=C/c3cc([N+](=O)[O-])cc([N+](=O)[O-])c3[O-])S/C2=N/c2ccccc2)cc1 ZINC000408919324 1066705487 /nfs/dbraw/zinc/70/54/87/1066705487.db2.gz WLSFDUXVOKOMET-MUFWOSLLSA-N -2 0 520.479 4.711 40 30 KJEBRL CCOc1cc(/C=C2\S/C(=N\c3cccc(C(=O)[O-])c3C)N(C)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000408932105 1066716567 /nfs/dbraw/zinc/71/65/67/1066716567.db2.gz UCMATMCQADASNN-KVDPQEBZSA-N -2 0 549.399 4.552 40 30 KJEBRL Cc1c(/N=C2\S/C(=C\c3cc(Br)c([O-])c(I)c3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408932112 1066278314 /nfs/dbraw/zinc/27/83/14/1066278314.db2.gz UEQHOZGWSFWCNX-FYTCVGLNSA-N -2 0 573.206 5.000 40 30 KJEBRL COc1ccc(/N=C2\S/C(=C\c3cc([N+](=O)[O-])ccc3[O-])C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408933061 1066275640 /nfs/dbraw/zinc/27/56/40/1066275640.db2.gz HDOGNALLNLGLPC-GDXJAWCYSA-N -2 0 505.508 4.811 40 30 KJEBRL Cc1c(/N=C2\S/C(=C\c3cc(I)c([O-])c(I)c3)C(=O)N2C)cccc1C(=O)[O-] ZINC000408933104 1066200729 /nfs/dbraw/zinc/20/07/29/1066200729.db2.gz HNSDXZUKNPMGPD-FYTCVGLNSA-N -2 0 620.206 4.842 40 30 KJEBRL COc1ccc(N=C2S/C(=C\c3ccc([O-])c([N+](=O)[O-])c3)C(=O)N2Cc2ccc(C(=O)[O-])cc2)cc1 ZINC000408962384 1066739834 /nfs/dbraw/zinc/73/98/34/1066739834.db2.gz HYIFKMKYTPWQDI-YRXXGERJSA-N -2 0 505.508 4.811 40 30 KJEBRL COc1cc(/C=C2\SC(=Nc3cccc(C(=O)[O-])c3)N(C)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408968093 1066744834 /nfs/dbraw/zinc/74/48/34/1066744834.db2.gz WJGIBMUUIIXEQP-LQKHMIOVSA-N -2 0 518.547 4.904 40 30 KJEBRL C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000408982417 1066751277 /nfs/dbraw/zinc/75/12/77/1066751277.db2.gz GXCDCKPHZWDCPJ-UQQQWYQISA-N -2 0 510.546 4.921 40 30 KJEBRL C=CCc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000408985206 1066748853 /nfs/dbraw/zinc/74/88/53/1066748853.db2.gz AFDZWJZAUCSHAU-XYGWBWBKSA-N -2 0 540.572 4.930 40 30 KJEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)[O-] ZINC000409065067 1066316782 /nfs/dbraw/zinc/31/67/82/1066316782.db2.gz HCNPOLAMCMKPEX-UHFFFAOYSA-N -2 0 651.494 4.924 40 30 KJEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Br)c1OCC(=O)[O-] ZINC000409065284 1066827872 /nfs/dbraw/zinc/82/78/72/1066827872.db2.gz HICCMFVEWZYCEM-UHFFFAOYSA-N -2 0 590.467 4.691 40 30 KJEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)[O-] ZINC000409065608 1066827357 /nfs/dbraw/zinc/82/73/57/1066827357.db2.gz JQYOWLZJSIFGCH-UHFFFAOYSA-N -2 0 560.043 4.972 40 30 KJEBRL C=CCc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(OC)c1OCC(=O)[O-] ZINC000409065908 1066826594 /nfs/dbraw/zinc/82/65/94/1066826594.db2.gz JKMWFPLMRNEJFD-UHFFFAOYSA-N -2 0 551.636 4.657 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCC)cc3)C2=O)cc(OC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409066095 1066826575 /nfs/dbraw/zinc/82/65/75/1066826575.db2.gz JYAZBQSKSZTZNF-PCLIKHOPSA-N -2 0 556.571 4.766 40 30 KJEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000409066349 1066825001 /nfs/dbraw/zinc/82/50/01/1066825001.db2.gz OHAZDFXHKCGIKM-UHFFFAOYSA-N -2 0 515.990 4.574 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409066885 1066826116 /nfs/dbraw/zinc/82/61/16/1066826116.db2.gz CZFHKFZDNFPQFH-BUVRLJJBSA-N -2 0 571.542 4.666 40 30 KJEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccccc2OCc2ccc(C(=O)[O-])cc2)C2=C1CCCC2=O ZINC000409067284 1066825513 /nfs/dbraw/zinc/82/55/13/1066825513.db2.gz QAMAOFQJFYEPIZ-UHFFFAOYSA-N -2 0 515.562 4.852 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OCc4ccccc4)cc3)C2=O)cc(OCC)c1OCC(=O)[O-] ZINC000409067622 1066845431 /nfs/dbraw/zinc/84/54/31/1066845431.db2.gz GLJZYSXFERDXJP-PCLIKHOPSA-N -2 0 556.571 4.523 40 30 KJEBRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccccc3C#N)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409068010 1066845486 /nfs/dbraw/zinc/84/54/86/1066845486.db2.gz GTOWBAIHJYSDAP-UHFFFAOYSA-N -2 0 677.002 4.678 40 30 KJEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cccc(OCc3ccc(C(=O)[O-])cc3)c2)C2=C1CCCC2=O ZINC000409068316 1066844812 /nfs/dbraw/zinc/84/48/12/1066844812.db2.gz AHGNMNZECYUOBN-UHFFFAOYSA-N -2 0 515.562 4.852 40 30 KJEBRL COc1cc(C2C3=C(CCCC3=O)N(CCC(=O)[O-])C3=C2C(=O)CCC3)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409068822 1066317312 /nfs/dbraw/zinc/31/73/12/1066317312.db2.gz IUPMVCGWTMFZCW-UHFFFAOYSA-N -2 0 545.588 4.861 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409069950 1066318525 /nfs/dbraw/zinc/31/85/25/1066318525.db2.gz YRMKYUOLUSAUQW-LFVJCYFKSA-N -2 0 526.545 4.757 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409070097 1066842259 /nfs/dbraw/zinc/84/22/59/1066842259.db2.gz ZNDRKNPFMVSGEI-ZVHZXABRSA-N -2 0 571.542 4.666 40 30 KJEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c([O-])c(Br)c2)C2=C1CCCC2=O ZINC000409071187 1066840682 /nfs/dbraw/zinc/84/06/82/1066840682.db2.gz INMQZNSZETVCLB-UHFFFAOYSA-N -2 0 539.220 4.805 40 30 KJEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)[O-] ZINC000409071469 1066840503 /nfs/dbraw/zinc/84/05/03/1066840503.db2.gz OTSDIWDXTOOCLK-UHFFFAOYSA-N -2 0 546.016 4.582 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409072683 1066319211 /nfs/dbraw/zinc/31/92/11/1066319211.db2.gz KLIKLMPMBYAGDV-PCLIKHOPSA-N -2 0 556.571 4.766 40 30 KJEBRL Cn1c([O-])c(C(c2cc(Br)c(OCc3ccccc3C#N)c(Br)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409072861 1066839486 /nfs/dbraw/zinc/83/94/86/1066839486.db2.gz NUBQCKHEDCOMTB-UHFFFAOYSA-N -2 0 721.453 4.787 40 30 KJEBRL CCOc1cc(C2C3=C(CCCC3=O)N(CC(=O)[O-])C3=C2C(=O)CCC3)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000409072896 1066839502 /nfs/dbraw/zinc/83/95/02/1066839502.db2.gz FFKPOPDZYWHJJJ-UHFFFAOYSA-N -2 0 545.588 4.861 40 30 KJEBRL CC1(C)CC(=O)C2=C(C1)N(CC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)[O-])c(Br)c1 ZINC000409073628 1066838369 /nfs/dbraw/zinc/83/83/69/1066838369.db2.gz WOQSOEXCBGVXSN-UHFFFAOYSA-N -2 0 560.441 4.683 40 30 KJEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(Cl)c1OCC(=O)[O-] ZINC000409074435 1066833965 /nfs/dbraw/zinc/83/39/65/1066833965.db2.gz ZLVHULBPPDCPGT-UHFFFAOYSA-N -2 0 560.043 4.972 40 30 KJEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2cc(Br)c(OCC(=O)[O-])c(Br)c2)C2=C1CCCC2=O ZINC000409074663 1066837400 /nfs/dbraw/zinc/83/74/00/1066837400.db2.gz UKVOGYRIRZDWTP-UHFFFAOYSA-N -2 0 597.256 4.563 40 30 KJEBRL O=C([O-])CCN1C2=C(C(=O)CCC2)C(c2ccc(OCc3ccc(C(=O)[O-])cc3)cc2)C2=C1CCCC2=O ZINC000409074816 1066317735 /nfs/dbraw/zinc/31/77/35/1066317735.db2.gz RYTYIRPEBMUJCD-UHFFFAOYSA-N -2 0 515.562 4.852 40 30 KJEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CCC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)ccc1OCC(=O)[O-] ZINC000409074989 1066836715 /nfs/dbraw/zinc/83/67/15/1066836715.db2.gz WFJNFKYLMBFDBO-UHFFFAOYSA-N -2 0 539.625 4.709 40 30 KJEBRL CC1(C)CC(=O)C2=C(C1)N(CCC(=O)[O-])C1=C(C(=O)CC(C)(C)C1)C2c1ccc(OCC(=O)[O-])c(Cl)c1 ZINC000409075047 1066837350 /nfs/dbraw/zinc/83/73/50/1066837350.db2.gz XFIJMDLKQLYEKH-UHFFFAOYSA-N -2 0 530.017 4.964 40 30 KJEBRL COc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)[O-] ZINC000409075781 1066317997 /nfs/dbraw/zinc/31/79/97/1066317997.db2.gz XYFADLBDWHXTHD-UHFFFAOYSA-N -2 0 637.467 4.533 40 30 KJEBRL CCOc1cc(C2C3=C(CC(C)(C)CC3=O)N(CC(=O)[O-])C3=C2C(=O)CC(C)(C)C3)cc(I)c1OCC(=O)[O-] ZINC000409076048 1066835572 /nfs/dbraw/zinc/83/55/72/1066835572.db2.gz XADUZKIZRBYPKE-UHFFFAOYSA-N -2 0 651.494 4.924 40 30 KJEBRL C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C(=O)OC)cc3)C2=O)cc(OCC)c1OCc1ccc(C(=O)[O-])cc1 ZINC000409076160 1066835555 /nfs/dbraw/zinc/83/55/55/1066835555.db2.gz YVSDQYYGTLZNME-PCLIKHOPSA-N -2 0 584.581 4.544 40 30 KJEBRL Cn1c([O-])c(C(c2cc(Cl)c(OCc3ccccc3C#N)c(Cl)c2)c2c([O-])n(C)c(=S)n(C)c2=O)c(=O)n(C)c1=S ZINC000409100356 1066874065 /nfs/dbraw/zinc/87/40/65/1066874065.db2.gz VJNPWZFKIMRUNE-UHFFFAOYSA-N -2 0 632.551 4.569 40 30 KJEBRL CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000409279595 1067021620 /nfs/dbraw/zinc/02/16/20/1067021620.db2.gz IEVITCFTPCLFOM-UHFFFAOYSA-N -2 0 538.354 4.995 40 30 KJEBRL CC(C)c1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000409280772 1067020321 /nfs/dbraw/zinc/02/03/21/1067020321.db2.gz JVFCRZHVRVAILN-UHFFFAOYSA-N -2 0 524.327 4.821 40 30 KJEBRL Cc1cc(C=Nn2c(=O)c3cc(Br)ccc3nc2C(C)C)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000409284281 1067018345 /nfs/dbraw/zinc/01/83/45/1067018345.db2.gz QTVLWWUNTGMHIA-UHFFFAOYSA-N -2 0 551.397 4.969 40 30 KJEBRL CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC000409323948 1067045880 /nfs/dbraw/zinc/04/58/80/1067045880.db2.gz QGLSLAPBQCWCIZ-UHFFFAOYSA-N -2 0 524.327 4.650 40 30 KJEBRL CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C ZINC000409330829 1067054380 /nfs/dbraw/zinc/05/43/80/1067054380.db2.gz BPQXWSBNXZVMHQ-UHFFFAOYSA-N -2 0 551.397 4.798 40 30 KJEBRL Cc1cc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000409401777 1067126054 /nfs/dbraw/zinc/12/60/54/1067126054.db2.gz CCFTXGXACKUMNZ-UHFFFAOYSA-N -2 0 506.518 4.750 40 30 KJEBRL CC(C)(C)c1nc2ccc(Br)cc2c(=O)n1/N=C\c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC001531128392 1067174250 /nfs/dbraw/zinc/17/42/50/1067174250.db2.gz IEVITCFTPCLFOM-PPDIBHTLSA-N -2 0 538.354 4.995 40 30 KJEBRL CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1ccc(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)o1 ZINC001531326766 1067193520 /nfs/dbraw/zinc/19/35/20/1067193520.db2.gz QGLSLAPBQCWCIZ-RPPGKUMJSA-N -2 0 524.327 4.650 40 30 KJEBRL CCCc1nc2ccc(Br)cc2c(=O)n1/N=C/c1cc(C)n(-c2cc(C(=O)[O-])cc(C(=O)[O-])c2)c1C ZINC001531342618 1067195561 /nfs/dbraw/zinc/19/55/61/1067195561.db2.gz BPQXWSBNXZVMHQ-XODNFHPESA-N -2 0 551.397 4.798 40 30 KJEBRL Cc1cc(/C=N/n2c(=O)c3ccccc3nc2-c2ccccc2)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC001531385271 1067199038 /nfs/dbraw/zinc/19/90/38/1067199038.db2.gz CCFTXGXACKUMNZ-OKCVXOCRSA-N -2 0 506.518 4.750 40 30 KJEBRL CC[C@H](C)C(NC(=O)OCc1ccccc1)C(=O)N=C(CCC(=O)[O-])C(=O)NC(C(C)=O)C(=O)NC(CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC001560405159 1067205925 /nfs/dbraw/zinc/20/59/25/1067205925.db2.gz GEHGFUIXYQXAQS-CPWPALSTSA-N -2 0 816.719 4.784 40 30 KJEBRL CC[C@H](C)C(NC(=O)OCc1ccccc1)C(=O)N=C(CCC(=O)[O-])C(=O)NC(C(C)=O)C(=O)NC(CC(=O)[O-])C(=O)Nc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC001560405162 1067205869 /nfs/dbraw/zinc/20/58/69/1067205869.db2.gz GEHGFUIXYQXAQS-HNNDDQIJSA-N -2 0 816.719 4.784 40 30 KJEBRL