smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)c(C)n1-c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000016266309 526086796 /nfs/dbraw/zinc/08/67/96/526086796.db2.gz ABIUSKFCSDNRBO-GZTJUZNOSA-N -1 1 469.523 2.936 50 10 JFCAMM O=C(Cn1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccco3)C2=O)c2ccccc21)N1CCOCC1 ZINC000033458040 527364317 /nfs/dbraw/zinc/36/43/17/527364317.db2.gz PAFIWCFDXDXKQB-XDHOZWIPSA-N -1 1 478.530 2.760 50 10 JFCAMM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c1 ZINC000101350818 569793939 /nfs/dbraw/zinc/79/39/39/569793939.db2.gz SYWASFRARTZSQZ-SFQUDFHCSA-N -1 1 483.531 2.831 50 10 JFCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000001112079 194028016 /nfs/dbraw/zinc/02/80/16/194028016.db2.gz ULPOZSVRKMNEKA-UHFFFAOYSA-N -1 1 488.294 2.615 50 10 JFCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCC(=O)Nc1ccccc1 ZINC000001112079 194028018 /nfs/dbraw/zinc/02/80/18/194028018.db2.gz ULPOZSVRKMNEKA-UHFFFAOYSA-N -1 1 488.294 2.615 50 10 JFCAMM CCCN1C(=O)C(=CNc2ccccc2S(=O)(=O)N(C)C2CCCCC2)C(=O)[N-]C1=S ZINC000102908536 130384557 /nfs/dbraw/zinc/38/45/57/130384557.db2.gz ZSAJIJTXRFYVOJ-PEZBUJJGSA-N -1 1 464.613 2.589 50 10 JFCAMM COc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(Br)c3)C(=O)NC2=S)cc1 ZINC000002888099 524382931 /nfs/dbraw/zinc/38/29/31/524382931.db2.gz YEOPHBVXXPHSLC-RIYZIHGNSA-N -1 1 491.319 2.752 50 10 JFCAMM COc1ccc(N2CCN(C(=O)c3cc([N-]S(=O)(=O)c4ccc(F)cc4)ccn3)CC2)cc1 ZINC000008590412 524418887 /nfs/dbraw/zinc/41/88/87/524418887.db2.gz DAWWQLZOOZGNSK-UHFFFAOYSA-N -1 1 470.526 2.993 50 10 JFCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccccc1F ZINC000008417802 554579151 /nfs/dbraw/zinc/57/91/51/554579151.db2.gz DUHZOBQPVSRPNO-UHFFFAOYSA-N -1 1 496.232 2.767 50 10 JFCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccccc1F ZINC000008417802 554579154 /nfs/dbraw/zinc/57/91/54/554579154.db2.gz DUHZOBQPVSRPNO-UHFFFAOYSA-N -1 1 496.232 2.767 50 10 JFCAMM CCOc1ccc(N2C(=O)C(=Cc3ccc(OCC(=O)[O-])c(OC)c3)C(=O)NC2=S)cc1 ZINC000008738119 554639798 /nfs/dbraw/zinc/63/97/98/554639798.db2.gz PRRMVKBOOKJVGR-MHWRWJLKSA-N -1 1 456.476 2.800 50 10 JFCAMM O=c1[nH]c2ccc(S(=O)(=O)Nc3cc(Sc4nc[nH]n4)c([O-])c4ccccc34)cc2[nH]1 ZINC000001893410 194153102 /nfs/dbraw/zinc/15/31/02/194153102.db2.gz HIRCXSRPNGMCML-UHFFFAOYSA-N -1 1 454.493 2.785 50 10 JFCAMM CCOc1cc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000010060004 555611713 /nfs/dbraw/zinc/61/17/13/555611713.db2.gz STNSLQWWJFJZEY-ZSOIEALJSA-N -1 1 461.268 2.773 50 10 JFCAMM CCOC(=O)c1c(C)c(C(=O)Nc2ccccc2C)sc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000017297258 556252716 /nfs/dbraw/zinc/25/27/16/556252716.db2.gz HAEYBXXYRGOMLT-UHFFFAOYSA-N -1 1 472.548 2.621 50 10 JFCAMM CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4cccc(Cl)c4)C3=O)o2)cc1 ZINC000027570541 556298207 /nfs/dbraw/zinc/29/82/07/556298207.db2.gz UDVRXNDJGMJHAM-UNOMPAQXSA-N -1 1 485.905 2.886 50 10 JFCAMM O=C1C[C@H](c2cnn3cccnc23)c2c(cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1 ZINC000096221623 569739124 /nfs/dbraw/zinc/73/91/24/569739124.db2.gz IBZIDKRDICLJMD-LLVKDONJSA-N -1 1 473.397 2.766 50 10 biogenic JFCAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2[O-])C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101764344 569803963 /nfs/dbraw/zinc/80/39/63/569803963.db2.gz WRSBAIIGKMLITD-LJQANCHMSA-N -1 1 467.913 2.648 50 10 JFCAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c2[O-])C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101764299 569804006 /nfs/dbraw/zinc/80/40/06/569804006.db2.gz WNAIKGMXWMHYSL-OAQYLSRUSA-N -1 1 461.522 2.612 50 10 JFCAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2[O-])C[C@H]1c1ccc(N(C)C)cc1 ZINC000101764169 569804015 /nfs/dbraw/zinc/80/40/15/569804015.db2.gz ZUASPFHBRIJJDR-IBGZPJMESA-N -1 1 467.913 2.648 50 10 JFCAMM Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2/C=C2\C(=O)[N-]C(=O)NC2=O)cc1 ZINC000002977396 194191499 /nfs/dbraw/zinc/19/14/99/194191499.db2.gz IKDSSLINEUTBGG-UHFFFAOYSA-N -1 1 455.275 2.819 50 10 JFCAMM Cc1ccc(S(=O)(=O)Oc2c(Cl)cc(Cl)cc2/C=C2/C(=O)[N-]C(=O)NC2=O)cc1 ZINC000002977396 194191502 /nfs/dbraw/zinc/19/15/02/194191502.db2.gz IKDSSLINEUTBGG-UHFFFAOYSA-N -1 1 455.275 2.819 50 10 JFCAMM COc1cccc(C=C2SC(=S)[N-]C2=O)c1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000012731765 195098941 /nfs/dbraw/zinc/09/89/41/195098941.db2.gz GZEPOWBMLBBVCS-YBEGLDIGSA-N -1 1 464.546 2.910 50 10 JFCAMM COC(=O)Cc1cc(=O)[n-]c(SCC(=O)c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)n1 ZINC000008747527 554650555 /nfs/dbraw/zinc/65/05/55/554650555.db2.gz KLIKVJPFANPJSV-UHFFFAOYSA-N -1 1 455.492 2.597 50 10 JFCAMM CCN(CC)c1ccc([C@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)cc1 ZINC000101456233 569798074 /nfs/dbraw/zinc/79/80/74/569798074.db2.gz SDLNIJIOBHLZLB-JOCHJYFZSA-N -1 1 475.549 2.834 50 10 JFCAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2[O-])C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101764175 569803925 /nfs/dbraw/zinc/80/39/25/569803925.db2.gz ZUASPFHBRIJJDR-LJQANCHMSA-N -1 1 467.913 2.648 50 10 JFCAMM Cc1cccc(NC(=O)COc2ccc(Br)cc2C=C2C(=O)[N-]C(=S)NC2=O)c1 ZINC000000661354 553739520 /nfs/dbraw/zinc/73/95/20/553739520.db2.gz GZGHIWJLGLGUTO-UHFFFAOYSA-N -1 1 474.336 2.689 50 10 JFCAMM CC[C@H](C)N1C(=O)/C(=C/c2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C(=O)[N-]C1=S ZINC000009348892 555115276 /nfs/dbraw/zinc/11/52/76/555115276.db2.gz CTNOOZWFQZTMBJ-BXUJETTOSA-N -1 1 477.542 2.917 50 10 JFCAMM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)cc1 ZINC000013615029 555536063 /nfs/dbraw/zinc/53/60/63/555536063.db2.gz XHGZSHIOOZBRLM-ATVHPVEESA-N -1 1 483.531 2.831 50 10 JFCAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2[O-])C[C@H]1c1ccc(N(C)C)cc1 ZINC000101764339 569803783 /nfs/dbraw/zinc/80/37/83/569803783.db2.gz WRSBAIIGKMLITD-IBGZPJMESA-N -1 1 467.913 2.648 50 10 JFCAMM CC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c2[O-])C[C@H]1c1ccc(N(C)C)cc1 ZINC000101764294 569804019 /nfs/dbraw/zinc/80/40/19/569804019.db2.gz WNAIKGMXWMHYSL-NRFANRHFSA-N -1 1 461.522 2.612 50 10 JFCAMM O=C1[N-]C(=S)NC(=O)/C1=C\Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1 ZINC000040476906 569829562 /nfs/dbraw/zinc/82/95/62/569829562.db2.gz GDRJNNIHPSWMOG-UHFFFAOYSA-N -1 1 477.321 2.506 50 10 JFCAMM O=C1[N-]C(=S)NC(=O)/C1=C/Nc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1 ZINC000040476906 569829563 /nfs/dbraw/zinc/82/95/63/569829563.db2.gz GDRJNNIHPSWMOG-UHFFFAOYSA-N -1 1 477.321 2.506 50 10 JFCAMM O=C1[N-]C(=S)NC(=O)C1=CNc1nc(-c2cc3cc(Br)ccc3oc2=O)cs1 ZINC000040476906 569829564 /nfs/dbraw/zinc/82/95/64/569829564.db2.gz GDRJNNIHPSWMOG-UHFFFAOYSA-N -1 1 477.321 2.506 50 10 JFCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000001093327 194022381 /nfs/dbraw/zinc/02/23/81/194022381.db2.gz ICZZPEQKUXANII-UHFFFAOYSA-N -1 1 453.520 2.634 50 10 JFCAMM COc1cccc(/C=C2/SC(=S)N(NC(=O)c3cccs3)C2=O)c1OCC(=O)[O-] ZINC000009234167 194620131 /nfs/dbraw/zinc/62/01/31/194620131.db2.gz YLZLWWDUVAUBIG-MDWZMJQESA-N -1 1 450.519 2.766 50 10 JFCAMM COc1cc(/C=C2\C(=O)NC(=O)N(C3CCCCC3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000012868193 195162491 /nfs/dbraw/zinc/16/24/91/195162491.db2.gz ZIJCGLYHSJRLDU-NTUHNPAUSA-N -1 1 481.299 2.716 50 10 JFCAMM CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000002905810 520628969 /nfs/dbraw/zinc/62/89/69/520628969.db2.gz WZWHHSADKULTIG-LQELWAHVSA-N -1 1 458.467 2.908 50 10 JFCAMM CC(C)CS(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc([O-])c(Br)c3)C(=N)N21 ZINC000020207092 555698428 /nfs/dbraw/zinc/69/84/28/555698428.db2.gz NXSQLTXDJPPHCC-CJWGJNLSSA-N -1 1 471.358 2.802 50 10 JFCAMM NC(=O)COc1cccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096114717 569733921 /nfs/dbraw/zinc/73/39/21/569733921.db2.gz UQVFPWIGSKKCML-OAHLLOKOSA-N -1 1 489.436 2.882 50 10 biogenic JFCAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C3CCCCC3)c2=O)C[C@H]1c1ccc(N(C)C)cc1 ZINC000101764977 569804028 /nfs/dbraw/zinc/80/40/28/569804028.db2.gz BXHFHHJIPWCHHI-IBGZPJMESA-N -1 1 453.543 2.901 50 10 JFCAMM O=C(C[C@H](c1ccsc1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230483956 570046450 /nfs/dbraw/zinc/04/64/50/570046450.db2.gz TYNFESCYZIQCRF-MRXNPFEDSA-N -1 1 451.504 2.754 50 10 JFCAMM Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000012466493 520896637 /nfs/dbraw/zinc/89/66/37/520896637.db2.gz HHSLJRTTWVZYDB-KTZOAPACSA-N -1 1 467.279 2.997 50 10 JFCAMM CCN1C(=O)C(=Cc2c(C)n(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C(=O)[N-]C1=S ZINC000033686587 521515418 /nfs/dbraw/zinc/51/54/18/521515418.db2.gz AMKFXZQNTYUFQD-GZQZNAIASA-N -1 1 454.552 2.732 50 10 JFCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(I)c(C)c1 ZINC000000829456 553789796 /nfs/dbraw/zinc/78/97/96/553789796.db2.gz ULLAHWUJTUAJGZ-UHFFFAOYSA-N -1 1 465.316 2.921 50 10 JFCAMM COC(=O)c1[nH]c2cc(OC)ccc2c1NC=C1C(=O)[N-]C(=S)N(CCc2ccccc2)C1=O ZINC000013629657 555541121 /nfs/dbraw/zinc/54/11/21/555541121.db2.gz TVFXWEHHWJGUAF-LGMDPLHJSA-N -1 1 478.530 2.745 50 10 JFCAMM COc1ccccc1NS(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc3nonc32)cc1 ZINC000020275071 555749680 /nfs/dbraw/zinc/74/96/80/555749680.db2.gz XDVYCRXMFJWOBK-UHFFFAOYSA-N -1 1 460.493 2.833 50 10 JFCAMM NC(=O)COc1cccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])cc(-c5ccc(O)c(O)c5)oc-4c32)c1 ZINC000096114716 569733844 /nfs/dbraw/zinc/73/38/44/569733844.db2.gz UQVFPWIGSKKCML-HNNXBMFYSA-N -1 1 489.436 2.882 50 10 biogenic JFCAMM CCN(CC)c1ccc([C@@H]2CC(c3c([O-])[nH]c(=O)n(Cc4ccccc4)c3=O)=NN2C(C)=O)cc1 ZINC000101456230 569798083 /nfs/dbraw/zinc/79/80/83/569798083.db2.gz SDLNIJIOBHLZLB-QFIPXVFZSA-N -1 1 475.549 2.834 50 10 JFCAMM COc1ccc([C@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])nc3ccccn3c2=O)cc1 ZINC000206062548 569874524 /nfs/dbraw/zinc/87/45/24/569874524.db2.gz VDDDZPUYVCEZRP-IBGZPJMESA-N -1 1 475.501 2.701 50 10 JFCAMM COc1ccc([C@@H](CC(=O)NCCc2ccc(O)c(O)c2)c2c([O-])nc3ccccn3c2=O)cc1 ZINC000206062517 569874583 /nfs/dbraw/zinc/87/45/83/569874583.db2.gz VDDDZPUYVCEZRP-LJQANCHMSA-N -1 1 475.501 2.701 50 10 JFCAMM CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccccc3F)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000002905812 520629913 /nfs/dbraw/zinc/62/99/13/520629913.db2.gz WZWHHSADKULTIG-HLVNSREUSA-N -1 1 458.467 2.908 50 10 JFCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000012285290 522311350 /nfs/dbraw/zinc/31/13/50/522311350.db2.gz RDNBWZOOQVJQJW-UHFFFAOYSA-N -1 1 475.295 2.973 50 10 JFCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000012285290 522311361 /nfs/dbraw/zinc/31/13/61/522311361.db2.gz RDNBWZOOQVJQJW-UHFFFAOYSA-N -1 1 475.295 2.973 50 10 JFCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(=O)c1cccc(OC)c1 ZINC000001121047 553911512 /nfs/dbraw/zinc/91/15/12/553911512.db2.gz AYSOIXUIWNYOSN-UHFFFAOYSA-N -1 1 489.278 2.825 50 10 JFCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(=O)c1cccc(OC)c1 ZINC000001121047 553911514 /nfs/dbraw/zinc/91/15/14/553911514.db2.gz AYSOIXUIWNYOSN-UHFFFAOYSA-N -1 1 489.278 2.825 50 10 JFCAMM CN1C(=O)NC(=O)/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)C1=O ZINC000002883856 554405246 /nfs/dbraw/zinc/40/52/46/554405246.db2.gz GLXAOLSTAUCTFM-RIYZIHGNSA-N -1 1 459.252 2.818 50 10 JFCAMM CC[C@H](C)N1C(=O)/C(=C\c2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C(=O)[N-]C1=S ZINC000009461067 555228445 /nfs/dbraw/zinc/22/84/45/555228445.db2.gz CTNOOZWFQZTMBJ-YQNUULROSA-N -1 1 477.542 2.917 50 10 JFCAMM O=C([O-])CCC(=O)NCCc1c(C=C2C(=O)NC(=O)N(C3CCCCC3)C2=O)[nH]c2ccccc21 ZINC000013811077 555626834 /nfs/dbraw/zinc/62/68/34/555626834.db2.gz CKRZMQXGOZNEOU-JXAWBTAJSA-N -1 1 480.521 2.690 50 10 JFCAMM CCN(CC)c1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3[O-])=NN2C(C)=O)cc1 ZINC000101456250 569798262 /nfs/dbraw/zinc/79/82/62/569798262.db2.gz FNPQDPSJUYFGAJ-OAQYLSRUSA-N -1 1 491.548 2.784 50 10 JFCAMM COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000003465328 194330957 /nfs/dbraw/zinc/33/09/57/194330957.db2.gz BLLVRWODXYQSKY-KNGSKEOJSA-N -1 1 454.504 2.995 50 10 JFCAMM Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]N(c2ccc(I)cc2)C1=O ZINC000016249360 527549631 /nfs/dbraw/zinc/54/96/31/527549631.db2.gz HVBMKUXEDFUYIH-BOPFTXTBSA-N -1 1 486.269 2.952 50 10 JFCAMM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000002887999 527617366 /nfs/dbraw/zinc/61/73/66/527617366.db2.gz YLTBUINMYOVWON-NTUHNPAUSA-N -1 1 479.283 2.883 50 10 JFCAMM Cc1c(NC=C2C(=O)[N-]C(=S)N(CCC3=CCCCC3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000101075751 569781559 /nfs/dbraw/zinc/78/15/59/569781559.db2.gz GVKPVMHVCVZYSF-XDJHFCHBSA-N -1 1 465.579 2.914 50 10 JFCAMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1ccc(/C=C2\C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000001151549 194050978 /nfs/dbraw/zinc/05/09/78/194050978.db2.gz IUOWWDZASBZQDH-YHARCJFQSA-N -1 1 450.454 2.609 50 10 JFCAMM COc1ccc(OCCOc2c(Cl)cc(C=C3C(=O)[N-]C(=S)NC3=O)cc2OC)cc1 ZINC000002977347 194191650 /nfs/dbraw/zinc/19/16/50/194191650.db2.gz RQKPQYDZLFHZKB-UHFFFAOYSA-N -1 1 462.911 2.729 50 10 JFCAMM COc1ccc(C=C2SC(=S)[N-]C2=O)cc1OS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000012731915 195098935 /nfs/dbraw/zinc/09/89/35/195098935.db2.gz ARYVSSBZUHDSEC-YVLHZVERSA-N -1 1 464.546 2.910 50 10 JFCAMM CCN1C(=O)C(=Cc2c(C)n(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C(=O)[N-]C1=S ZINC000033686588 521514871 /nfs/dbraw/zinc/51/48/71/521514871.db2.gz AMKFXZQNTYUFQD-JQFNYASXSA-N -1 1 454.552 2.732 50 10 JFCAMM CN1CCCc2cc([C@H](C[N-]S(=O)(=O)c3cc(F)ccc3F)N3CCOCC3)ccc21 ZINC000022735469 523864997 /nfs/dbraw/zinc/86/49/97/523864997.db2.gz QPRWXZMCYQFECL-NRFANRHFSA-N -1 1 451.539 2.699 50 10 JFCAMM CC[C@@H](C)N1C(=O)/C(=C\c2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C(=O)[N-]C1=S ZINC000009461066 555228417 /nfs/dbraw/zinc/22/84/17/555228417.db2.gz CTNOOZWFQZTMBJ-VCRXTVNUSA-N -1 1 477.542 2.917 50 10 JFCAMM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)Nc4nccs4)cc3)C2=O)c1 ZINC000013590376 555524871 /nfs/dbraw/zinc/52/48/71/555524871.db2.gz SYWASFRARTZSQZ-ATVHPVEESA-N -1 1 483.531 2.831 50 10 JFCAMM COCCCNS(=O)(=O)c1ccc(Oc2cc(O)c3c(c2[O-])C(=O)c2ccccc2C3=O)cc1 ZINC000013683411 555577214 /nfs/dbraw/zinc/57/72/14/555577214.db2.gz GGDDMALZGZOATQ-UHFFFAOYSA-N -1 1 483.498 2.980 50 10 JFCAMM O=C(COC(=O)c1cc([N-]S(=O)(=O)c2ccc(Cl)c([N+](=O)[O-])c2)ccc1O)N1CCCCC1 ZINC000008686900 562953041 /nfs/dbraw/zinc/95/30/41/562953041.db2.gz QGOJFLMFMPZWIO-UHFFFAOYSA-N -1 1 497.913 2.924 50 10 aggregator JFCAMM Cc1[nH]n(-c2ccccc2)c(=O)c1C=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000102494165 569813669 /nfs/dbraw/zinc/81/36/69/569813669.db2.gz HHSLJRTTWVZYDB-PCJMVEANSA-N -1 1 467.279 2.997 50 10 JFCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(=O)c1ccc(OC)cc1 ZINC000001197921 194067742 /nfs/dbraw/zinc/06/77/42/194067742.db2.gz IKLDVNVEBPQONJ-UHFFFAOYSA-N -1 1 489.278 2.825 50 10 JFCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OC(=O)c1ccc(OC)cc1 ZINC000001197921 194067745 /nfs/dbraw/zinc/06/77/45/194067745.db2.gz IKLDVNVEBPQONJ-UHFFFAOYSA-N -1 1 489.278 2.825 50 10 JFCAMM COc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)c(OC)cc1Cl ZINC000002959478 194181150 /nfs/dbraw/zinc/18/11/50/194181150.db2.gz PGAPWVXNKUNACJ-WMZJFQQLSA-N -1 1 477.813 2.646 50 10 JFCAMM O=C(COc1ccc2c3c(c(=O)oc2c1)CCC3)OCc1cc(=O)oc2cc([O-])c(O)cc12 ZINC000003329349 194284736 /nfs/dbraw/zinc/28/47/36/194284736.db2.gz DTBHGGBXSXUYRD-UHFFFAOYSA-N -1 1 450.399 2.922 50 10 JFCAMM COc1cc(N2CCCC2)ccc1/C=C1\C(=O)NC(=S)N(c2cccc(C(=O)[O-])c2)C1=O ZINC000009934949 195027708 /nfs/dbraw/zinc/02/77/08/195027708.db2.gz VUKLSIVGKYOQNI-LDADJPATSA-N -1 1 451.504 2.825 50 10 JFCAMM CNC(=O)c1ccc(S(=O)(=O)[N-]c2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1 ZINC000012507893 521859044 /nfs/dbraw/zinc/85/90/44/521859044.db2.gz OJXRSOGKKOSAOS-UHFFFAOYSA-N -1 1 463.512 2.787 50 10 JFCAMM COc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)c(Br)c(Br)c1[O-] ZINC000009260234 555034420 /nfs/dbraw/zinc/03/44/20/555034420.db2.gz YFHVNJVFDAQWIA-UHFFFAOYSA-N -1 1 464.135 2.525 50 10 JFCAMM COc1ccccc1[C@@H](O)CNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000032019000 556412828 /nfs/dbraw/zinc/41/28/28/556412828.db2.gz NQRWBQGXOSEPIA-FQEVSTJZSA-N -1 1 487.490 2.573 50 10 JFCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccccc1C ZINC000001177712 194062228 /nfs/dbraw/zinc/06/22/28/194062228.db2.gz JFBGNNVOMMRLNJ-UHFFFAOYSA-N -1 1 492.269 2.937 50 10 JFCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccccc1C ZINC000001177712 194062231 /nfs/dbraw/zinc/06/22/31/194062231.db2.gz JFBGNNVOMMRLNJ-UHFFFAOYSA-N -1 1 492.269 2.937 50 10 JFCAMM COc1ccc(-c2c(C)c3ccc([O-])c(CN4CCN(CCO)CC4)c3oc2=O)cc1OC ZINC000020605098 195180737 /nfs/dbraw/zinc/18/07/37/195180737.db2.gz TXQIVEFDAQGUCB-UHFFFAOYSA-N -1 1 454.523 2.601 50 10 JFCAMM COc1ccc(OC)c(-c2c(C)c3ccc([O-])c(CN4CCN(CCO)CC4)c3oc2=O)c1 ZINC000020612202 195186010 /nfs/dbraw/zinc/18/60/10/195186010.db2.gz KGIMKFXANMYPIM-UHFFFAOYSA-N -1 1 454.523 2.601 50 10 biogenic JFCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccccc1 ZINC000004196123 522311723 /nfs/dbraw/zinc/31/17/23/522311723.db2.gz VRXTWEZDZPMODB-UHFFFAOYSA-N -1 1 461.268 2.665 50 10 JFCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccccc1 ZINC000004196123 522311736 /nfs/dbraw/zinc/31/17/36/522311736.db2.gz VRXTWEZDZPMODB-UHFFFAOYSA-N -1 1 461.268 2.665 50 10 JFCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCCOCCOc1ccc(C)cc1 ZINC000009280156 555049497 /nfs/dbraw/zinc/04/94/97/555049497.db2.gz QPOQISPFOQVJEU-UHFFFAOYSA-N -1 1 470.547 2.782 50 10 JFCAMM Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cc(Br)ccc2[O-])[NH2+][C@@]3(C)C(=O)[O-])c1 ZINC000019848443 555509758 /nfs/dbraw/zinc/50/97/58/555509758.db2.gz MSTLQCTUYIPCSA-NWZZKEMCSA-N -1 1 459.296 2.757 50 10 JFCAMM CCc1ccc(N2NC(=O)/C(=C/c3ccc(-c4ccc(S(=O)(=O)[N-]C(C)=O)cc4)o3)C2=O)cc1 ZINC000027570555 556298193 /nfs/dbraw/zinc/29/81/93/556298193.db2.gz VSKDIJSFXCKKJU-STZFKDTASA-N -1 1 479.514 2.795 50 10 JFCAMM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1ccc(/C=C2/C(=O)NN(c3ccccc3)C2=O)cc1 ZINC000032109805 556420233 /nfs/dbraw/zinc/42/02/33/556420233.db2.gz IUOWWDZASBZQDH-BMJUYKDLSA-N -1 1 450.454 2.609 50 10 JFCAMM O=C1C[C@@H](c2cnn3cccnc23)c2c(cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc2-3)O1 ZINC000096221622 569739029 /nfs/dbraw/zinc/73/90/29/569739029.db2.gz IBZIDKRDICLJMD-NSHDSACASA-N -1 1 473.397 2.766 50 10 biogenic JFCAMM Cc1cccc(N2C(=O)[C@@H]3[C@H](c4cc(Br)ccc4[O-])[NH2+][C@@](C)(C(=O)[O-])[C@H]3C2=O)c1 ZINC000248109463 570074116 /nfs/dbraw/zinc/07/41/16/570074116.db2.gz MSTLQCTUYIPCSA-GRXQJBFDSA-N -1 1 459.296 2.757 50 10 JFCAMM Cn1c2ccc(S(=O)(=O)Nc3cc(Sc4nc[nH]n4)c([O-])c4ccccc34)cc2n(C)c1=O ZINC000001893416 194153150 /nfs/dbraw/zinc/15/31/50/194153150.db2.gz SLYXNUHFIYWFKC-UHFFFAOYSA-N -1 1 482.547 2.806 50 10 JFCAMM COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(C)c3C)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000003465338 194330996 /nfs/dbraw/zinc/33/09/96/194330996.db2.gz BLLVRWODXYQSKY-DWKHYPNZSA-N -1 1 454.504 2.995 50 10 JFCAMM CC(C)CS(=O)(=O)C1=NN2C(=NC(=O)/C(=C/c3ccc([O-])c(Br)c3)C2=N)S1 ZINC000020208709 555700981 /nfs/dbraw/zinc/70/09/81/555700981.db2.gz DLFKHOGOGJUHLI-BOEBPHRNSA-N -1 1 471.358 2.802 50 10 JFCAMM COc1ccccc1[C@H](O)CNC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O ZINC000032019001 556412808 /nfs/dbraw/zinc/41/28/08/556412808.db2.gz NQRWBQGXOSEPIA-HXUWFJFHSA-N -1 1 487.490 2.573 50 10 JFCAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(C3CCCCC3)c2=O)C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101764979 569803790 /nfs/dbraw/zinc/80/37/90/569803790.db2.gz BXHFHHJIPWCHHI-LJQANCHMSA-N -1 1 453.543 2.901 50 10 JFCAMM Cc1cc(Br)c(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1C ZINC000220982177 569883658 /nfs/dbraw/zinc/88/36/58/569883658.db2.gz HJMKJFYOUVIIFX-UHFFFAOYSA-N -1 1 488.363 2.998 50 10 JFCAMM COc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000002909041 521961675 /nfs/dbraw/zinc/96/16/75/521961675.db2.gz DYYFWEHKRMBVDF-RIYZIHGNSA-N -1 1 491.319 2.752 50 10 JFCAMM CCN1C(=O)/C(=C\c2ccc(OC)c(COc3ccc(NC(C)=O)cc3)c2)C(=O)[N-]C1=S ZINC000009334931 555102205 /nfs/dbraw/zinc/10/22/05/555102205.db2.gz WVJVAFJSEDVTND-UNOMPAQXSA-N -1 1 453.520 2.879 50 10 JFCAMM CCOC(=O)c1cc(-c2ccccc2)sc1NC=C1C(=O)[N-]C(=S)N(CCOC)C1=O ZINC000009634095 555338577 /nfs/dbraw/zinc/33/85/77/555338577.db2.gz VFSHFTBJEXBQKB-NTCAYCPXSA-N -1 1 459.549 2.777 50 10 JFCAMM CCCCN1C(=O)/C(=C\c2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C(=O)[N-]C1=S ZINC000013766171 555613099 /nfs/dbraw/zinc/61/30/99/555613099.db2.gz YGWNPNYEAAURGM-UYRXBGFRSA-N -1 1 477.542 2.918 50 10 JFCAMM O=C(c1cc2ccccc2c(CN2CCN(C(=O)N3CCCCC3)CC2)c1[O-])N1CCOCC1 ZINC000026246570 556251066 /nfs/dbraw/zinc/25/10/66/556251066.db2.gz CULRWQJVVBRYNZ-UHFFFAOYSA-N -1 1 466.582 2.741 50 10 JFCAMM CCN(CC)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4ccccc4OC)c3[O-])=NN2C(C)=O)cc1 ZINC000101456246 569798077 /nfs/dbraw/zinc/79/80/77/569798077.db2.gz FNPQDPSJUYFGAJ-NRFANRHFSA-N -1 1 491.548 2.784 50 10 JFCAMM Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2cc(Br)ccc2[O-])[NH2+][C@]3(C)C(=O)[O-])c1 ZINC000230005278 570043348 /nfs/dbraw/zinc/04/33/48/570043348.db2.gz MSTLQCTUYIPCSA-IAGYGMIVSA-N -1 1 459.296 2.757 50 10 JFCAMM Cc1cccc(N2C(=O)[C@@H]3[C@H](c4cc(Br)ccc4[O-])[NH2+][C@](C)(C(=O)[O-])[C@H]3C2=O)c1 ZINC000248109459 570074046 /nfs/dbraw/zinc/07/40/46/570074046.db2.gz MSTLQCTUYIPCSA-DLRJPAPCSA-N -1 1 459.296 2.757 50 10 JFCAMM CC(C)S(=O)(=O)C1=NSC2=NC(=O)/C(=C\c3ccc([O-])c(Br)c3)C(=N)N21 ZINC000020207339 555698688 /nfs/dbraw/zinc/69/86/88/555698688.db2.gz WDBMRRCNTHYZBC-KLNDLLLBSA-N -1 1 457.331 2.555 50 10 JFCAMM COC(=O)c1ccc2c(c1)[n-]c(=S)n(CCCN1CCN(c3ccc(OC)cc3)CC1)c2=O ZINC000016840499 556163340 /nfs/dbraw/zinc/16/33/40/556163340.db2.gz GEFQOKOZZKIBAF-UHFFFAOYSA-N -1 1 468.579 2.693 50 10 JFCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCCOc1ccc(OC)cc1 ZINC000002977971 194191963 /nfs/dbraw/zinc/19/19/63/194191963.db2.gz FSZNYGHXTVAVLV-UHFFFAOYSA-N -1 1 460.870 2.955 50 10 JFCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCCOc1ccc(OC)cc1 ZINC000002977971 194191965 /nfs/dbraw/zinc/19/19/65/194191965.db2.gz FSZNYGHXTVAVLV-UHFFFAOYSA-N -1 1 460.870 2.955 50 10 JFCAMM COc1ccc(C2(CNC=C3C(=O)[N-]C(=S)N(CCc4ccccc4)C3=O)CCOCC2)cc1 ZINC000020648648 195195592 /nfs/dbraw/zinc/19/55/92/195195592.db2.gz AEGPYGQCPXKEPK-OQKWZONESA-N -1 1 479.602 2.703 50 10 JFCAMM CN1CCCc2cc([C@@H](C[N-]S(=O)(=O)c3cc(F)ccc3F)N3CCOCC3)ccc21 ZINC000022735466 523865366 /nfs/dbraw/zinc/86/53/66/523865366.db2.gz QPRWXZMCYQFECL-OAQYLSRUSA-N -1 1 451.539 2.699 50 10 JFCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1cccc(F)c1 ZINC000001177960 553927130 /nfs/dbraw/zinc/92/71/30/553927130.db2.gz WZIZVPKPTLHHFN-UHFFFAOYSA-N -1 1 496.232 2.767 50 10 JFCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1cccc(F)c1 ZINC000001177960 553927134 /nfs/dbraw/zinc/92/71/34/553927134.db2.gz WZIZVPKPTLHHFN-UHFFFAOYSA-N -1 1 496.232 2.767 50 10 JFCAMM O=C(COC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)N1CCc2ccccc21 ZINC000009335538 555103178 /nfs/dbraw/zinc/10/31/78/555103178.db2.gz QVKPQVBXPYYCBX-UHFFFAOYSA-N -1 1 497.485 2.847 50 10 JFCAMM CCN1C(=O)C(=Cc2cc(CN3C(=O)c4ccccc4C3=O)c(OC)cc2OC)C(=O)[N-]C1=S ZINC000017251348 556247884 /nfs/dbraw/zinc/24/78/84/556247884.db2.gz MGUXRYOXMZTKRI-LICLKQGHSA-N -1 1 479.514 2.987 50 10 JFCAMM CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(C)c(C)c4)C3=O)o2)cc1 ZINC000027570551 556298136 /nfs/dbraw/zinc/29/81/36/556298136.db2.gz VZUJYIXHHPBWKR-BKUYFWCQSA-N -1 1 479.514 2.850 50 10 JFCAMM O=C(C[C@@H](c1ccsc1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230483916 570046471 /nfs/dbraw/zinc/04/64/71/570046471.db2.gz TYNFESCYZIQCRF-INIZCTEOSA-N -1 1 451.504 2.754 50 10 JFCAMM