smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOC(=O)c1c(COc2ccc(Br)cc2)n(C)c2cc(Br)c([O-])c(CN3CCOCC3)c21 ZINC000000629256 551504711 /nfs/dbraw/zinc/50/47/11/551504711.db2.gz VJHZGIZMZUTWAU-UHFFFAOYSA-N -1 0 582.289 4.997 50 10 KJCARM O=C(COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1Br)Nc1ccc(F)cc1 ZINC000000658842 551514577 /nfs/dbraw/zinc/51/45/77/551514577.db2.gz OACPAYNQXHOQBE-ODLFYWEKSA-N -1 0 572.387 4.576 50 10 KJCARM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=C1C(=O)N(c2ccc(Cl)cc2)N=C1C ZINC000000659475 551515369 /nfs/dbraw/zinc/51/53/69/551515369.db2.gz KBFCSMFRBRJCAW-WQRHYEAKSA-N -1 0 518.742 4.950 50 10 KJCARM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=C1C(=O)N(c2cccc(Cl)c2)N=C1C ZINC000000659496 551515433 /nfs/dbraw/zinc/51/54/33/551515433.db2.gz JXCFCHGGZYGDRK-ODLFYWEKSA-N -1 0 518.742 4.950 50 10 KJCARM CCc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc(C(=O)OC)cc3C)c2C)C(=O)[N-]C1=S ZINC000000659975 551515673 /nfs/dbraw/zinc/51/56/73/551515673.db2.gz MLRFEALJKFLAGV-PXLXIMEGSA-N -1 0 501.608 4.583 50 10 KJCARM O=C(Cn1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1 ZINC000000661199 551516195 /nfs/dbraw/zinc/51/61/95/551516195.db2.gz GWZQWSYWNMUSJX-WSDLNYQXSA-N -1 0 532.984 4.904 50 10 KJCARM O=C(Cn1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1 ZINC000000661201 551516151 /nfs/dbraw/zinc/51/61/51/551516151.db2.gz GWZQWSYWNMUSJX-UUYOSTAYSA-N -1 0 532.984 4.904 50 10 KJCARM COc1ccc(N2C(=O)/C(=C/c3cn(CC(=O)Nc4ccc(Cl)cc4)c4ccccc34)C(=O)[N-]C2=S)c(OC)c1 ZINC000000661929 551516229 /nfs/dbraw/zinc/51/62/29/551516229.db2.gz KYBSPCLZTCGKKA-LPYMAVHISA-N -1 0 575.046 4.782 50 10 KJCARM COc1ccc(OCCn2cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(OC)cc4)C3=O)c3ccccc32)cc1 ZINC000000666860 551517613 /nfs/dbraw/zinc/51/76/13/551517613.db2.gz JJVXELTXDSDXRK-KOEQRZSOSA-N -1 0 527.602 4.569 50 10 KJCARM O=C(NN1C(=O)c2cc(Br)ccc2N[C@@H]1c1cc(Br)cc(Br)c1[O-])c1ccncc1 ZINC000000669054 551518449 /nfs/dbraw/zinc/51/84/49/551518449.db2.gz PGBBGJSVUXJAJK-SFHVURJKSA-N -1 0 597.061 4.986 50 10 KJCARM O=C(NN1C(=O)c2cc(Br)ccc2N[C@H]1c1cc(Br)cc(Br)c1[O-])c1ccncc1 ZINC000000669056 551518492 /nfs/dbraw/zinc/51/84/92/551518492.db2.gz PGBBGJSVUXJAJK-GOSISDBHSA-N -1 0 597.061 4.986 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000000671266 551519198 /nfs/dbraw/zinc/51/91/98/551519198.db2.gz VYVJHFZESANVKE-BKUYFWCQSA-N -1 0 578.419 4.840 50 10 KJCARM CC(=O)Nc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(Cl)c4C)C3=O)c2C)cc1 ZINC000000681897 551524741 /nfs/dbraw/zinc/52/47/41/551524741.db2.gz CXPCDKRNWDOEPG-FYJGNVAPSA-N -1 0 507.015 4.846 50 10 KJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(I)cc4)o3)C2=O)c1 ZINC000000843205 551547700 /nfs/dbraw/zinc/54/77/00/551547700.db2.gz BVCVEKYSZBKSNJ-XDHOZWIPSA-N -1 0 512.303 4.834 50 10 KJCARM COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(Br)cc4)C3=O)c2C)c(C)c1 ZINC000000980557 551591779 /nfs/dbraw/zinc/59/17/79/551591779.db2.gz QQKYLURKFVIYKV-FYJGNVAPSA-N -1 0 552.450 4.783 50 10 KJCARM Cc1ccc(S(=O)(=O)c2c(C)c(NS(=O)(=O)c3ccc(Br)cc3)c(C)cc2[O-])cc1 ZINC000001062882 551601212 /nfs/dbraw/zinc/60/12/12/551601212.db2.gz NQZRHUFGBBMBNI-UHFFFAOYSA-N -1 0 510.431 4.714 50 10 aggregator KJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c(Br)cc1O ZINC000001124182 551613791 /nfs/dbraw/zinc/61/37/91/551613791.db2.gz NESGDJYTDRRFCF-UXBLZVDNSA-N -1 0 500.132 4.527 50 10 KJCARM O=C([O-])CCN1C(=O)/C(=C\c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S ZINC000001182277 551621111 /nfs/dbraw/zinc/62/11/11/551621111.db2.gz CYPDDKOSBCTHAG-LDADJPATSA-N -1 0 514.426 4.978 50 10 KJCARM O=C([O-])CCN1C(=O)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Br)cc2)SC1=S ZINC000001182278 551621060 /nfs/dbraw/zinc/62/10/60/551621060.db2.gz CYPDDKOSBCTHAG-PDGQHHTCSA-N -1 0 514.426 4.978 50 10 KJCARM COC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br ZINC000001213865 551626058 /nfs/dbraw/zinc/62/60/58/551626058.db2.gz YYOCZVNTNJUTHZ-VIZOYTHASA-N -1 0 521.751 4.778 50 10 KJCARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C\c3cccc(Br)c3)SC2=S)cc1 ZINC000001217832 551626865 /nfs/dbraw/zinc/62/68/65/551626865.db2.gz AGSCITYXEINWRX-SFQUDFHCSA-N -1 0 505.415 4.767 50 10 KJCARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)cc1 ZINC000001217833 551626815 /nfs/dbraw/zinc/62/68/15/551626815.db2.gz AGSCITYXEINWRX-ATVHPVEESA-N -1 0 505.415 4.767 50 10 KJCARM Cc1ccc(S(=O)(=O)Nc2cc(Br)c([O-])c(Br)c2Br)cc1 ZINC000001234489 551629803 /nfs/dbraw/zinc/62/98/03/551629803.db2.gz ONIYTAUBADZKEA-UHFFFAOYSA-N -1 0 500.006 4.789 50 10 KJCARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000001306479 551639043 /nfs/dbraw/zinc/63/90/43/551639043.db2.gz IGVZVZVEXURQJH-HZHRSRAPSA-N -1 0 501.564 4.904 50 10 KJCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000001322005 551641762 /nfs/dbraw/zinc/64/17/62/551641762.db2.gz VAYVSDQVZXTHHU-QRVIBDJDSA-N -1 0 503.486 4.878 50 10 KJCARM Cc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000001773986 551697145 /nfs/dbraw/zinc/69/71/45/551697145.db2.gz YPOSVSICFZOGQX-HXUWFJFHSA-N -1 0 509.502 4.821 50 10 KJCARM COC(=O)CN1[C@@H](c2cc(OC)cc([N+](=O)[O-])c2[O-])Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000001797879 551703139 /nfs/dbraw/zinc/70/31/39/551703139.db2.gz FEGNLQIECXPTBM-UPVQGACJSA-N -1 0 528.359 4.760 50 10 KJCARM COc1ccc(OC)c(N2C(=O)C(=Cc3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C(=O)[N-]C2=S)c1 ZINC000001798571 551703157 /nfs/dbraw/zinc/70/31/57/551703157.db2.gz QPGLRDURHKDCJK-UCQKPKSFSA-N -1 0 561.616 4.921 50 10 KJCARM CC(/C=C1/Sc2ccccc2N1CCCS(=O)(=O)[O-])=C/c1sc2ccccc2[n+]1CCCS(=O)(=O)[O-] ZINC000001861348 551717109 /nfs/dbraw/zinc/71/71/09/551717109.db2.gz UWKASGMADAVFBW-UHFFFAOYSA-O -1 0 567.756 4.602 50 10 KJCARM O=S(=O)([O-])CCCN1c2ccccc2S/C1=C/c1sc2ccc3ccccc3c2[n+]1CCCS(=O)(=O)[O-] ZINC000001883588 551724927 /nfs/dbraw/zinc/72/49/27/551724927.db2.gz YDTLZANSZKVIOB-UHFFFAOYSA-O -1 0 577.751 4.809 50 10 KJCARM CCOc1ccc(N2C(=O)C(=Cc3cc(CN4C(=O)c5ccccc5C4=O)c(OC)cc3OC)C(=O)[N-]C2=S)cc1 ZINC000001890092 551726301 /nfs/dbraw/zinc/72/63/01/551726301.db2.gz MACYVQCATIQWOR-OEAKJJBVSA-N -1 0 571.611 4.570 50 10 KJCARM COC(=O)c1cc(-c2ccc(/C=C3\C(=O)[N-]N(c4cccc(Br)c4)C3=O)o2)ccc1Cl ZINC000002059238 551741041 /nfs/dbraw/zinc/74/10/41/551741041.db2.gz BYMMZKBPFRHYHK-GZTJUZNOSA-N -1 0 501.720 4.611 50 10 KJCARM CCOC(=O)c1cc(CC)sc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc2nsnc21 ZINC000002060762 551742355 /nfs/dbraw/zinc/74/23/55/551742355.db2.gz NCOHJHZSYMEWID-UHFFFAOYSA-N -1 0 516.626 4.545 50 10 KJCARM CCOC(=O)c1c2c(sc1NC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc3nsnc31)CCCC2 ZINC000002060763 551742387 /nfs/dbraw/zinc/74/23/87/551742387.db2.gz FFXFXPNGWOVRAL-UHFFFAOYSA-N -1 0 542.664 4.861 50 10 KJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc(I)cc2)o1 ZINC000002062466 551743425 /nfs/dbraw/zinc/74/34/25/551743425.db2.gz GQYUUOGHWCMNMY-GZTJUZNOSA-N -1 0 518.694 4.871 50 10 KJCARM CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(Br)cc4)C3=O)c2C)cc1 ZINC000002062470 551743421 /nfs/dbraw/zinc/74/34/21/551743421.db2.gz LPWRGSYQGOUVAY-HYARGMPZSA-N -1 0 552.450 4.865 50 10 KJCARM CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(Cl)cc4)C3=O)c2C)cc1 ZINC000002062472 551743555 /nfs/dbraw/zinc/74/35/55/551743555.db2.gz MXCKWSCWXVQTED-HYARGMPZSA-N -1 0 507.999 4.756 50 10 KJCARM CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(Cl)c4)C3=O)c2C)cc1 ZINC000002062474 551743530 /nfs/dbraw/zinc/74/35/30/551743530.db2.gz HWZTUZCZPNJXID-LPYMAVHISA-N -1 0 507.999 4.756 50 10 KJCARM CCCOc1ccc(CN2C(=O)[N-]C(=O)/C(=C\c3ccc(OCc4ccccc4F)cc3)C2=O)cc1OC ZINC000002065507 551745234 /nfs/dbraw/zinc/74/52/34/551745234.db2.gz XDJWZHSHCSCKOB-HZHRSRAPSA-N -1 0 518.541 4.864 50 10 KJCARM COC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000002120718 551770481 /nfs/dbraw/zinc/77/04/81/551770481.db2.gz QXJGSFHPCWZNOM-UQDCTOEPSA-N -1 0 569.683 4.637 50 10 KJCARM COC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000002120724 551770474 /nfs/dbraw/zinc/77/04/74/551770474.db2.gz QXJGSFHPCWZNOM-LCQSEVKBSA-N -1 0 569.683 4.637 50 10 KJCARM O=C([O-])[C@H](Cc1ccccc1)[NH2+]Cc1c([O-])ccc2c(=O)c(-c3ccc4c(c3)OCCO4)c(C(F)(F)F)oc21 ZINC000002121387 551770838 /nfs/dbraw/zinc/77/08/38/551770838.db2.gz WJBDIXJWKOWZDD-IBGZPJMESA-N -1 0 541.478 4.741 50 10 biogenic KJCARM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc5c(c4)OCO5)C3=O)o2)c1 ZINC000002143998 551775550 /nfs/dbraw/zinc/77/55/50/551775550.db2.gz WBZPKIFBEBCTEK-UKWGHVSLSA-N -1 0 526.910 4.702 50 10 KJCARM O=C([O-])c1cc(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc5c(c4)OCO5)C3=O)o2)ccc1Cl ZINC000002144001 551775546 /nfs/dbraw/zinc/77/55/46/551775546.db2.gz LVUBDEYPLUFPNL-AWQFTUOYSA-N -1 0 526.910 4.702 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)c(Br)c(Br)c1O ZINC000002163791 551781400 /nfs/dbraw/zinc/78/14/00/551781400.db2.gz ATQPVNMQEHXKSS-WUXMJOGZSA-N -1 0 530.600 4.739 50 10 KJCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(Br)cc3)C2=O)cc1Cl ZINC000002213257 551794439 /nfs/dbraw/zinc/79/44/39/551794439.db2.gz HDGMTWYOWCTZRU-DEDYPNTBSA-N -1 0 528.790 4.958 50 10 KJCARM Cc1cc(OCCn2cc(/C=C3/C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)ccc1Cl ZINC000002213649 551794601 /nfs/dbraw/zinc/79/46/01/551794601.db2.gz ITMQNAXFFARYPH-HMAPJEAMSA-N -1 0 503.942 4.937 50 10 KJCARM CCOC(=O)c1cccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(C)c4C)C3=O)c2C)c1 ZINC000002237457 552082937 /nfs/dbraw/zinc/08/29/37/552082937.db2.gz XNMNJPDVUQJYSG-HZHRSRAPSA-N -1 0 501.608 4.719 50 10 KJCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1Cl ZINC000002261492 552084346 /nfs/dbraw/zinc/08/43/46/552084346.db2.gz HRYPEUZDMFSUCO-ODLFYWEKSA-N -1 0 500.001 4.877 50 10 KJCARM CCOC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000002268949 552085754 /nfs/dbraw/zinc/08/57/54/552085754.db2.gz FBOUQBQXKRHMJD-CPNJWEJPSA-N -1 0 509.312 4.552 50 10 KJCARM O=C1[N-]C(=O)N(c2ccc(I)cc2)C(=O)/C1=C\c1cn(Cc2ccccc2)c2ccccc12 ZINC000002277176 551805566 /nfs/dbraw/zinc/80/55/66/551805566.db2.gz BXAODOVTPMYVHQ-HMAPJEAMSA-N -1 0 547.352 4.961 50 10 KJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000002298173 552089788 /nfs/dbraw/zinc/08/97/88/552089788.db2.gz HFQSPHDPKHUUAC-MHWRWJLKSA-N -1 0 516.691 4.937 50 10 KJCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c1C)CCCC2 ZINC000002299495 551807657 /nfs/dbraw/zinc/80/76/57/551807657.db2.gz NZYIKGZPNLDTKH-RCCKNPSSSA-N -1 0 517.607 4.878 50 10 KJCARM O=C(Cn1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccccc1 ZINC000002301081 551808071 /nfs/dbraw/zinc/80/80/71/551808071.db2.gz ZGMITPPXFDGEQL-XKZIYDEJSA-N -1 0 514.994 4.765 50 10 KJCARM COc1ccc(CCN2C(=O)[N-]C(=O)/C(=C\c3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)cc1OC ZINC000002335971 552097126 /nfs/dbraw/zinc/09/71/26/552097126.db2.gz SEZDYQHDZDWIHJ-XQNSMLJCSA-N -1 0 546.023 4.624 50 10 KJCARM O=S(=O)([N-]c1nccs1)c1ccc(NCc2cc(Br)cc(Br)c2O)cc1 ZINC000002351601 552099954 /nfs/dbraw/zinc/09/99/54/552099954.db2.gz VEDJTLWEPXNLFM-UHFFFAOYSA-N -1 0 519.240 4.787 50 10 KJCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000002355122 552100740 /nfs/dbraw/zinc/10/07/40/552100740.db2.gz YOXKDLULWONOOF-MHWRWJLKSA-N -1 0 516.691 4.937 50 10 KJCARM Cc1cc(Cl)ccc1OCCn1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000002366596 552104115 /nfs/dbraw/zinc/10/41/15/552104115.db2.gz DCWNBXQNSJISRK-HMAPJEAMSA-N -1 0 503.942 4.937 50 10 KJCARM CCOc1ccccc1N1C(=O)C(=Cc2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C(=O)[N-]C1=S ZINC000002383726 552107791 /nfs/dbraw/zinc/10/77/91/552107791.db2.gz OSELSDBKXSIZOS-RCCKNPSSSA-N -1 0 541.585 4.562 50 10 KJCARM COc1ccc(CN2C(=O)[N-]C(=O)C(=Cc3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)cc1 ZINC000002398444 552110676 /nfs/dbraw/zinc/11/06/76/552110676.db2.gz DOHVXNUWFNFZKE-HZHRSRAPSA-N -1 0 501.970 4.778 50 10 KJCARM O=S(=O)([O-])CCCN1c2cc(Cl)ccc2S/C1=C\c1sc2ccc(Cl)cc2[n+]1CCCS(=O)(=O)[O-] ZINC000002516792 552126814 /nfs/dbraw/zinc/12/68/14/552126814.db2.gz BQBPFFIDYWREFH-UHFFFAOYSA-O -1 0 596.581 4.962 50 10 KJCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)cc1OC ZINC000002533269 552128138 /nfs/dbraw/zinc/12/81/38/552128138.db2.gz ZRTCKQLFETYPHX-STZFKDTASA-N -1 0 509.609 4.623 50 10 KJCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)c2ccccc21)Nc1ccc(Cl)cc1 ZINC000002604550 552135475 /nfs/dbraw/zinc/13/54/75/552135475.db2.gz VBUJCCAAVRQKFY-WSDLNYQXSA-N -1 0 516.916 4.943 50 10 KJCARM COc1ccc(N2CCN(C(=O)c3ccc(Cl)c(S(=O)(=O)[N-]c4ccc(C)c(C)c4)c3)CC2)cc1 ZINC000002884419 552209083 /nfs/dbraw/zinc/20/90/83/552209083.db2.gz NKLNWUDBCRFUBO-UHFFFAOYSA-N -1 0 514.047 4.729 50 10 KJCARM 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COc1ccccc1NC(=O)COc1c(Br)cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OC ZINC000008443658 553047501 /nfs/dbraw/zinc/04/75/01/553047501.db2.gz JIHGKHHYZGFSTF-NDENLUEZSA-N -1 0 594.418 4.988 50 10 KJCARM COc1cc(C(=O)NN2C(=O)c3ccccc3N[C@H]2c2cc(Br)cc(Br)c2[O-])cc(OC)c1OC ZINC000008443725 553047844 /nfs/dbraw/zinc/04/78/44/553047844.db2.gz GUHLSHIDEGVJOM-JOCHJYFZSA-N -1 0 607.255 4.855 50 10 KJCARM COc1cc(C(=O)NN2C(=O)c3ccccc3N[C@@H]2c2cc(Br)cc(Br)c2[O-])cc(OC)c1OC ZINC000008443726 553047770 /nfs/dbraw/zinc/04/77/70/553047770.db2.gz GUHLSHIDEGVJOM-QFIPXVFZSA-N -1 0 607.255 4.855 50 10 KJCARM COc1ccccc1NC(=O)COc1c(I)cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OC ZINC000008443762 553048038 /nfs/dbraw/zinc/04/80/38/553048038.db2.gz WEXZRCBOHPDKKP-NDENLUEZSA-N -1 0 641.418 4.830 50 10 KJCARM CCOc1cc(/C=C2\C(=O)N(c3ccccc3Cl)N=C2C)cc(I)c1OCC(=O)[O-] ZINC000008444198 553049682 /nfs/dbraw/zinc/04/96/82/553049682.db2.gz CAYGDSFZWXIHPY-ZSOIEALJSA-N -1 0 540.741 4.613 50 10 KJCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000008450473 553058350 /nfs/dbraw/zinc/05/83/50/553058350.db2.gz MAHGSEWARQDUCM-WKULSOCRSA-N -1 0 598.725 4.876 50 10 KJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCCOc1ccccc1 ZINC000008453122 553065442 /nfs/dbraw/zinc/06/54/42/553065442.db2.gz DSNFOOUPLWMXDG-RCCKNPSSSA-N -1 0 523.383 4.767 50 10 KJCARM CCOC(=O)c1c2c(sc1NC(=O)c1ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc1)CCCC2 ZINC000008455944 553074340 /nfs/dbraw/zinc/07/43/40/553074340.db2.gz QZSUZIVUSZACJM-JWGURIENSA-N -1 0 572.643 4.943 50 10 KJCARM COc1c(I)cc(I)cc1/C=C1\C(=O)[N-]N(c2ccc(Cl)c(Cl)c2)C1=O ZINC000008456355 553074512 /nfs/dbraw/zinc/07/45/12/553074512.db2.gz UZXJFOBXGBLWFP-VZUCSPMQSA-N -1 0 614.992 4.673 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(OC)cc1 ZINC000008495260 553077055 /nfs/dbraw/zinc/07/70/55/553077055.db2.gz YJCPQCVTOUCNPS-PXLXIMEGSA-N -1 0 508.958 4.667 50 10 KJCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(CCC3=CCCCC3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000008737869 553130397 /nfs/dbraw/zinc/13/03/97/553130397.db2.gz XYNILMRXWHMNOC-KOEQRZSOSA-N -1 0 517.582 4.585 50 10 KJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000008738476 553131009 /nfs/dbraw/zinc/13/10/09/553131009.db2.gz UZQMSHMOSJECOK-HZHRSRAPSA-N -1 0 504.539 4.619 50 10 KJCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000008741516 553132685 /nfs/dbraw/zinc/13/26/85/553132685.db2.gz ZHTCVYZWRRGBKU-LFVJCYFKSA-N -1 0 508.534 4.550 50 10 KJCARM COc1ccc(N2C(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000008743210 553133485 /nfs/dbraw/zinc/13/34/85/553133485.db2.gz YSUUSYIAJLUMCN-HZHRSRAPSA-N -1 0 510.575 4.960 50 10 KJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000008744458 553134195 /nfs/dbraw/zinc/13/41/95/553134195.db2.gz KCVBUXBOVVBARX-HYARGMPZSA-N -1 0 507.388 4.793 50 10 KJCARM CCc1cc(C)cc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)cc2)c1 ZINC000008843098 553165215 /nfs/dbraw/zinc/16/52/15/553165215.db2.gz ZSJUCGBOGZGNGT-ITYLOYPMSA-N -1 0 500.551 4.690 50 10 KJCARM CCc1cc(C)cc(OCCOc2ccccc2/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)c1 ZINC000008843100 553165237 /nfs/dbraw/zinc/16/52/37/553165237.db2.gz ZWRROJCUBDTOFK-BWAHOGKJSA-N -1 0 500.551 4.690 50 10 KJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1ccc(C)cc1C ZINC000008914171 553185734 /nfs/dbraw/zinc/18/57/34/553185734.db2.gz YSZVLKAUCLIOKY-PXLXIMEGSA-N -1 0 504.539 4.619 50 10 KJCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccc(F)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000008914577 553185747 /nfs/dbraw/zinc/18/57/47/553185747.db2.gz GOQYSVQBOVBHAS-ZVHZXABRSA-N -1 0 517.513 4.874 50 10 KJCARM CCOc1cccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4)c(OCC)c3)C(=O)[N-]C2=S)c1 ZINC000008955307 553194306 /nfs/dbraw/zinc/19/43/06/553194306.db2.gz OHUNQUJBXMQBHY-HZHRSRAPSA-N -1 0 502.592 4.894 50 10 KJCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(CCc3ccccc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000008970983 553195281 /nfs/dbraw/zinc/19/52/81/553195281.db2.gz UQIGRWYIHFKUNN-KOEQRZSOSA-N -1 0 513.550 4.777 50 10 KJCARM COc1cc([N+](=O)[O-])c(Cl)cc1N=Cc1c(C)[n-]n(-c2ccc(I)cc2)c1=O ZINC000008989979 553196992 /nfs/dbraw/zinc/19/69/92/553196992.db2.gz FHLSWOMIBJIUSO-LCYFTJDESA-N -1 0 512.691 4.580 50 10 KJCARM CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4cccc(OCC)c4)C3=O)c2C)cc1 ZINC000009010272 553199738 /nfs/dbraw/zinc/19/97/38/553199738.db2.gz HBNMEXRPEWECMJ-BUVRLJJBSA-N -1 0 517.607 4.501 50 10 KJCARM COc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(COc4ccc(NC(C)=O)cc4)c3)C2=O)c1 ZINC000009012369 553199834 /nfs/dbraw/zinc/19/98/34/553199834.db2.gz NOXSTAGWPKBMMM-ZVHZXABRSA-N -1 0 515.522 4.748 50 10 KJCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000009012609 553199904 /nfs/dbraw/zinc/19/99/04/553199904.db2.gz AEJUHQARWADPLL-UCQKPKSFSA-N -1 0 509.518 4.615 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1Cl ZINC000009075927 553207497 /nfs/dbraw/zinc/20/74/97/553207497.db2.gz GRRJOEAXYMNEKP-UYRXBGFRSA-N -1 0 500.338 4.549 50 10 KJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(Br)cc3)C2=O)cc1 ZINC000009075944 553207474 /nfs/dbraw/zinc/20/74/74/553207474.db2.gz NIFILQNPTOQUJV-JWGURIENSA-N -1 0 508.372 4.558 50 10 KJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccccc4OC)c4ccccc34)C2=O)cc1 ZINC000009076024 553207651 /nfs/dbraw/zinc/20/76/51/553207651.db2.gz VMHMWKHWQDMSIZ-MOHJPFBDSA-N -1 0 509.562 4.958 50 10 KJCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(Cl)cc4)c3C)C2=O)cc1OC ZINC000009089829 553209315 /nfs/dbraw/zinc/20/93/15/553209315.db2.gz ZXFIDNSBIHTZAN-JCMHNJIXSA-N -1 0 507.974 4.674 50 10 KJCARM COc1ccccc1OCCn1cc(C=C2C(=O)[N-]C(=O)N(Cc3cccs3)C2=O)c2ccccc21 ZINC000009090000 553209332 /nfs/dbraw/zinc/20/93/32/553209332.db2.gz JCLZYVKGVANNKY-RCCKNPSSSA-N -1 0 501.564 4.657 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccccc1C ZINC000009113305 553210726 /nfs/dbraw/zinc/21/07/26/553210726.db2.gz QMTWMQQDKIGIQH-QJOMJCCJSA-N -1 0 516.550 4.527 50 10 KJCARM COc1ccc(CN2C(=O)[N-]C(=O)/C(=C/c3ccc4c(c3)CCN4Cc3ccccc3Cl)C2=O)cc1 ZINC000009190195 553218249 /nfs/dbraw/zinc/21/82/49/553218249.db2.gz DOHVXNUWFNFZKE-HAHDFKILSA-N -1 0 501.970 4.573 50 10 KJCARM COc1ccc(NC(=O)CN2C(=O)S/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000009234647 553224952 /nfs/dbraw/zinc/22/49/52/553224952.db2.gz GCJFUQQEXGSLBF-RGVLZGJSSA-N -1 0 512.927 4.982 50 10 KJCARM Cc1cc(C=C2SC(=O)N(CC(=O)c3ccc([N+](=O)[O-])cc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000009234929 553225148 /nfs/dbraw/zinc/22/51/48/553225148.db2.gz PSGALFLLXWMMIS-WSDLNYQXSA-N -1 0 505.508 4.620 50 10 KJCARM CCOc1cc(/C=C2/SC(=S)N(C)C2=O)c(Br)cc1OCc1ccc(C(=O)[O-])cc1 ZINC000009236618 553225832 /nfs/dbraw/zinc/22/58/32/553225832.db2.gz PQYZJQUZCLKRGS-GIJQJNRQSA-N -1 0 508.415 4.956 50 10 KJCARM COc1cc(/C=C2/SC(=S)N(c3ccc(C)cc3C)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000009310303 553238890 /nfs/dbraw/zinc/23/88/90/553238890.db2.gz HWWYSOBASKYNRX-RQZCQDPDSA-N -1 0 508.415 4.944 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4c(F)cccc4Cl)c(OC)c3)C2=O)cc1 ZINC000009310347 553238900 /nfs/dbraw/zinc/23/89/00/553238900.db2.gz UPLGJSSWXXSDMY-LDADJPATSA-N -1 0 510.905 4.742 50 10 KJCARM O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3cc(Br)ccc3Br)o2)SC1=S ZINC000009310571 553238919 /nfs/dbraw/zinc/23/89/19/553238919.db2.gz IQWIXMAXPFMGLA-AWNIVKPZSA-N -1 0 503.193 4.757 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000009310894 553239101 /nfs/dbraw/zinc/23/91/01/553239101.db2.gz VZDIHWHPCKSADL-OEAKJJBVSA-N -1 0 515.522 4.856 50 10 KJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc([N+](=O)[O-])cc4Br)o3)C2=O)c1 ZINC000009310902 553239319 /nfs/dbraw/zinc/23/93/19/553239319.db2.gz QITRBMLCFHYLHH-WQRHYEAKSA-N -1 0 510.300 4.901 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000009310930 553239293 /nfs/dbraw/zinc/23/92/93/553239293.db2.gz MLMJRUWROIIMSV-HYARGMPZSA-N -1 0 501.495 4.547 50 10 KJCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000009310960 553239347 /nfs/dbraw/zinc/23/93/47/553239347.db2.gz ZJXDMWKQCKSLKY-YBFXNURJSA-N -1 0 507.886 4.502 50 10 KJCARM COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccccc4Cl)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000009310979 553239269 /nfs/dbraw/zinc/23/92/69/553239269.db2.gz NYVGIMJMFLUQOJ-DEDYPNTBSA-N -1 0 508.983 4.768 50 10 KJCARM COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(Cl)cc4)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000009310980 553239343 /nfs/dbraw/zinc/23/93/43/553239343.db2.gz DTCRNDWLYDYUHP-FYJGNVAPSA-N -1 0 508.983 4.768 50 10 KJCARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000009339713 553243632 /nfs/dbraw/zinc/24/36/32/553243632.db2.gz LMHFYEPBRJEKQF-UCQKPKSFSA-N -1 0 519.941 4.552 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000009425581 553259461 /nfs/dbraw/zinc/25/94/61/553259461.db2.gz TUQGKMIKAOHZRA-ULJHMMPZSA-N -1 0 500.551 4.826 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccccc1OC ZINC000009425691 553259552 /nfs/dbraw/zinc/25/95/52/553259552.db2.gz FPBLHGYFYSBOJK-XLNRJJMWSA-N -1 0 516.550 4.527 50 10 KJCARM COc1cccc(OCCCn2cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)c3ccccc32)c1 ZINC000009427858 553260032 /nfs/dbraw/zinc/26/00/32/553260032.db2.gz AJDOAYXMFRBXPH-XYGWBWBKSA-N -1 0 513.525 4.925 50 10 KJCARM COc1ccccc1OCCCn1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c2ccccc21 ZINC000009428326 553260425 /nfs/dbraw/zinc/26/04/25/553260425.db2.gz LMYYLYKUJNWUPA-QJOMJCCJSA-N -1 0 513.525 4.925 50 10 KJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4ccc(OC)cc4)c4ccccc34)C2=O)cc1 ZINC000009432091 553261196 /nfs/dbraw/zinc/26/11/96/553261196.db2.gz QCEJFGAFMQHVOR-ITYLOYPMSA-N -1 0 509.562 4.958 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000009434425 553263686 /nfs/dbraw/zinc/26/36/86/553263686.db2.gz IDBXIGXWGXKGNL-ULJHMMPZSA-N -1 0 516.550 4.527 50 10 KJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CCOc4cccc(OC)c4)c4ccccc34)C2=O)cc1 ZINC000009462408 553268288 /nfs/dbraw/zinc/26/82/88/553268288.db2.gz ZSSLIWWKOQJYBI-ONUIUJJFSA-N -1 0 509.562 4.958 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCCOc1ccccc1 ZINC000009514049 553276383 /nfs/dbraw/zinc/27/63/83/553276383.db2.gz ACLZFKVMQPCGJU-JWGURIENSA-N -1 0 506.942 4.863 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccccc1OC ZINC000009553692 553278506 /nfs/dbraw/zinc/27/85/06/553278506.db2.gz ZHYBVRTYJYLTHH-XLNRJJMWSA-N -1 0 516.550 4.527 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000009724190 553301326 /nfs/dbraw/zinc/30/13/26/553301326.db2.gz LWDWCLLEJRUKRU-ULJHMMPZSA-N -1 0 500.551 4.826 50 10 KJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)Nc4ccc(F)cc4)c4ccccc34)C2=O)c1 ZINC000009763740 553303547 /nfs/dbraw/zinc/30/35/47/553303547.db2.gz LYGNVXREPVQUFO-ZVHZXABRSA-N -1 0 510.525 4.702 50 10 KJCARM CCOC(=O)N1CCN(c2cc(Nc3ccccc3C(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009780525 553307574 /nfs/dbraw/zinc/30/75/74/553307574.db2.gz MFYHKBPOYJXIPH-UHFFFAOYSA-N -1 0 512.522 4.760 50 10 KJCARM CCOC(=O)N1CCN(c2cc(Nc3cccc(C(=O)[O-])c3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009780529 553307531 /nfs/dbraw/zinc/30/75/31/553307531.db2.gz AMHLHUPAUXAKPJ-UHFFFAOYSA-N -1 0 512.522 4.760 50 10 KJCARM CCOC(=O)N1CCN(c2cc(Nc3ccc(C(=O)[O-])cc3)c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009780533 553307583 /nfs/dbraw/zinc/30/75/83/553307583.db2.gz MKUPWYZRPPODNH-UHFFFAOYSA-N -1 0 512.522 4.760 50 10 KJCARM COc1ccc(N2CCN(c3cc(NCCCC(=O)[O-])c4c5c3noc5-c3ccccc3C4=O)CC2)cc1 ZINC000009780588 553307546 /nfs/dbraw/zinc/30/75/46/553307546.db2.gz VPNYQKLWOYQWQD-UHFFFAOYSA-N -1 0 512.566 4.651 50 10 KJCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4ccc(Br)cc4)c3C)C2=O)cc1 ZINC000009891795 553314421 /nfs/dbraw/zinc/31/44/21/553314421.db2.gz HVYTUMUGHUISEX-HMAPJEAMSA-N -1 0 508.372 4.922 50 10 KJCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccccc1 ZINC000009892466 553314918 /nfs/dbraw/zinc/31/49/18/553314918.db2.gz RRTZILAYNHOMEQ-XDHOZWIPSA-N -1 0 507.340 4.703 50 10 KJCARM COc1ccc(N2C(=O)C(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000009934522 553318047 /nfs/dbraw/zinc/31/80/47/553318047.db2.gz JBAOMPVICUYTQI-FYJGNVAPSA-N -1 0 519.535 4.863 50 10 KJCARM COc1ccc(NC(=O)CN2C(=O)S/C(=C\c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C2=O)cc1 ZINC000009934793 553318202 /nfs/dbraw/zinc/31/82/02/553318202.db2.gz ADKFITCJOJSAMQ-JAIQZWGSSA-N -1 0 512.927 4.982 50 10 KJCARM CCOc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000011852732 553345517 /nfs/dbraw/zinc/34/55/17/553345517.db2.gz LWXSUXIFMYKMQB-OAQYLSRUSA-N -1 0 539.528 4.912 50 10 KJCARM CCOc1ccc(S(=O)(=O)Nc2cc(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c(O)c3ccccc23)cc1 ZINC000011852733 553345439 /nfs/dbraw/zinc/34/54/39/553345439.db2.gz LWXSUXIFMYKMQB-NRFANRHFSA-N -1 0 539.528 4.912 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCCSc4ccc(C)cc4)c(OC)c3)C2=O)cc1 ZINC000012285250 553356594 /nfs/dbraw/zinc/35/65/94/553356594.db2.gz GLGWRMGDBYJIMP-KQWNVCNZSA-N -1 0 518.591 4.850 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000012285289 553356580 /nfs/dbraw/zinc/35/65/80/553356580.db2.gz SCKWKCJPQGWZDI-STZFKDTASA-N -1 0 506.942 4.781 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1cccs1 ZINC000012411519 553363399 /nfs/dbraw/zinc/36/33/99/553363399.db2.gz SUOVGVUBKHBVOF-BOPFTXTBSA-N -1 0 502.470 4.846 50 10 KJCARM O=C(Nc1ccc2c(c1)C(=O)c1ccccc1C2=O)c1ccccc1[N-]S(=O)(=O)c1ccc(F)cc1 ZINC000012563109 553395357 /nfs/dbraw/zinc/39/53/57/553395357.db2.gz PCRHNOOQZDJNMO-UHFFFAOYSA-N -1 0 500.507 4.654 50 10 KJCARM 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COC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/C(=O)[N-]C(=O)N(C4CCCCC4)C3=O)c1C)CCCC2 ZINC000013551313 553470427 /nfs/dbraw/zinc/47/04/27/553470427.db2.gz YMSXRWWMASNKMM-ZHZULCJRSA-N -1 0 509.628 4.616 50 10 KJCARM COC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4cccc(Br)c4)C3=O)o2)ccc1Cl ZINC000013601936 553477464 /nfs/dbraw/zinc/47/74/64/553477464.db2.gz BYMMZKBPFRHYHK-BOPFTXTBSA-N -1 0 501.720 4.611 50 10 KJCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013765367 553488914 /nfs/dbraw/zinc/48/89/14/553488914.db2.gz QBSIRRDZRBBXQW-UCQKPKSFSA-N -1 0 503.486 4.878 50 10 KJCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(CCC3=CCCCC3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013765656 553488978 /nfs/dbraw/zinc/48/89/78/553488978.db2.gz XYNILMRXWHMNOC-UQQQWYQISA-N -1 0 517.582 4.585 50 10 KJCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000013765885 553488907 /nfs/dbraw/zinc/48/89/07/553488907.db2.gz APWAMKRUSQNIJS-MTJSOVHGSA-N -1 0 515.909 4.652 50 10 KJCARM 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Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000013799922 553491182 /nfs/dbraw/zinc/49/11/82/553491182.db2.gz GXTLEHNDPSWLTK-XKZIYDEJSA-N -1 0 507.388 4.793 50 10 KJCARM CCOC(=O)c1ccc(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000013801007 553491362 /nfs/dbraw/zinc/49/13/62/553491362.db2.gz FBOUQBQXKRHMJD-UYRXBGFRSA-N -1 0 509.312 4.757 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOCCOc1ccc(C)c(C)c1 ZINC000013801803 553491336 /nfs/dbraw/zinc/49/13/36/553491336.db2.gz PSEGUUDJEYUTFI-LGUFXXKBSA-N -1 0 516.594 4.638 50 10 KJCARM O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013803596 553491525 /nfs/dbraw/zinc/49/15/25/553491525.db2.gz XERODKWCMJLGTL-SFHLNBCPSA-N -1 0 500.294 4.658 50 10 KJCARM O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000013803599 553491508 /nfs/dbraw/zinc/49/15/08/553491508.db2.gz XERODKWCMJLGTL-SVFBPWRDSA-N -1 0 500.294 4.658 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)ccc3OCCOc3cccc(C)c3)C2=O)cc1 ZINC000013893015 553494183 /nfs/dbraw/zinc/49/41/83/553494183.db2.gz CVZQJVBFRHEPIW-KQWNVCNZSA-N -1 0 506.942 4.781 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCCOc3ccc([N+](=O)[O-])cc3)C2=O)cc1 ZINC000013893216 553494283 /nfs/dbraw/zinc/49/42/83/553494283.db2.gz BSLXMSLUCVILPR-JWGURIENSA-N -1 0 503.467 4.568 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000013893333 553494410 /nfs/dbraw/zinc/49/44/10/553494410.db2.gz MRGBTXCUHIROKZ-ULJHMMPZSA-N -1 0 500.551 4.826 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)ccc3OCCOc3ccc(C)cc3)C2=O)cc1 ZINC000013894498 553494305 /nfs/dbraw/zinc/49/43/05/553494305.db2.gz CBYAJYMEXDICCB-XQNSMLJCSA-N -1 0 506.942 4.781 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000013895438 553494524 /nfs/dbraw/zinc/49/45/24/553494524.db2.gz ZIBIIIBAVULKDT-ULJHMMPZSA-N -1 0 500.551 4.826 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOc1ccc(OC)cc1 ZINC000013895989 553494764 /nfs/dbraw/zinc/49/47/64/553494764.db2.gz YJCPQCVTOUCNPS-JCMHNJIXSA-N -1 0 508.958 4.667 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000013896119 553494697 /nfs/dbraw/zinc/49/46/97/553494697.db2.gz QLPRGMNXCOGLPT-ULJHMMPZSA-N -1 0 516.550 4.527 50 10 KJCARM CCCC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1cc(Cl)c(O[C@@H](C)C(=O)OC)c(OCC)c1 ZINC000013914216 553495466 /nfs/dbraw/zinc/49/54/66/553495466.db2.gz UILRHLJAIOHFTQ-VUQQOUJSSA-N -1 0 514.962 4.964 50 10 KJCARM CCCC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1cc(Cl)c(O[C@H](C)C(=O)OC)c(OCC)c1 ZINC000013914218 553495408 /nfs/dbraw/zinc/49/54/08/553495408.db2.gz UILRHLJAIOHFTQ-MXDDHBLUSA-N -1 0 514.962 4.964 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCCOc1ccccc1C ZINC000013940180 553496175 /nfs/dbraw/zinc/49/61/75/553496175.db2.gz OQGZURWWDOOZGY-QNGOZBTKSA-N -1 0 506.942 4.781 50 10 KJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000013940642 553496478 /nfs/dbraw/zinc/49/64/78/553496478.db2.gz JEDLUUOUNYZNQD-JCMHNJIXSA-N -1 0 517.494 4.876 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOc1ccccc1C ZINC000013940822 553496493 /nfs/dbraw/zinc/49/64/93/553496493.db2.gz CMMMRVQVWIQJMT-QJOMJCCJSA-N -1 0 500.551 4.826 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOc1ccccc1C ZINC000013942457 553496644 /nfs/dbraw/zinc/49/66/44/553496644.db2.gz MZOREOAYHKHXLM-QJOMJCCJSA-N -1 0 500.551 4.826 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Cl)c1OCCOc1ccccc1 ZINC000013942573 553496894 /nfs/dbraw/zinc/49/68/94/553496894.db2.gz AFQFBXGVEIYGAX-STZFKDTASA-N -1 0 506.942 4.781 50 10 KJCARM CCc1cc(C)cc(OCCOc2cccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)c2)c1 ZINC000013942766 553496918 /nfs/dbraw/zinc/49/69/18/553496918.db2.gz HSHMDDSZJNHTPB-NLRVBDNBSA-N -1 0 500.551 4.690 50 10 KJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000013943022 553496903 /nfs/dbraw/zinc/49/69/03/553496903.db2.gz NYAXKKAXFZCHPL-RCCKNPSSSA-N -1 0 517.494 4.876 50 10 KJCARM O=C1[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C(=O)C1=Cc1ccc(N2CCOCC2)cc1 ZINC000014011023 553499260 /nfs/dbraw/zinc/49/92/60/553499260.db2.gz YIFSBZXVRFEJPD-JVWAILMASA-N -1 0 511.622 4.862 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC ZINC000015012888 553525612 /nfs/dbraw/zinc/52/56/12/553525612.db2.gz ZUUQAVFAXQUZBU-DHDCSXOGSA-N -1 0 509.809 4.731 50 10 KJCARM COc1cc(C=C2C(=O)N(c3ccc(C)cc3)C(=S)N(c3ccc(C)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000015223212 553528840 /nfs/dbraw/zinc/52/88/40/553528840.db2.gz WJEORLQBGJQMRI-UHFFFAOYSA-N -1 0 503.536 4.674 50 10 KJCARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000015276203 553530318 /nfs/dbraw/zinc/53/03/18/553530318.db2.gz QBRSUGNGRHYXKU-JFNLIGNMSA-N -1 0 511.789 4.672 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1O ZINC000015836411 553537220 /nfs/dbraw/zinc/53/72/20/553537220.db2.gz WUOONKIYORZYRB-VZUCSPMQSA-N -1 0 500.132 4.527 50 10 KJCARM COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C(F)(F)F)ccc1OC(=O)c1ccco1 ZINC000016196109 553556664 /nfs/dbraw/zinc/55/66/64/553556664.db2.gz XEWXMAFEBBCUER-YBEGLDIGSA-N -1 0 500.385 4.554 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4c(F)cccc4Cl)c(OC)c3)C2=O)cc1 ZINC000016216935 553556987 /nfs/dbraw/zinc/55/69/87/553556987.db2.gz UPLGJSSWXXSDMY-PDGQHHTCSA-N -1 0 510.905 4.742 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(C)C ZINC000016575319 553568266 /nfs/dbraw/zinc/56/82/66/553568266.db2.gz YDNCVQAAVDOVAW-PXNMLYILSA-N -1 0 507.768 4.812 50 10 KJCARM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=C1C(=O)N(c2ccc(C)c(C)c2)N=C1C ZINC000016672009 1067161584 /nfs/dbraw/zinc/16/15/84/1067161584.db2.gz KAIXNYZWTHHBTO-MTJSOVHGSA-N -1 0 512.351 4.914 50 10 KJCARM CCOc1cc(OCC)c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000016676167 553571701 /nfs/dbraw/zinc/57/17/01/553571701.db2.gz SOOYAODEGANICO-OQLLNIDSSA-N -1 0 509.809 4.731 50 10 KJCARM CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=S)N(c4cccc(OCC)c4)C3=O)c2C)cc1 ZINC000016693233 553573865 /nfs/dbraw/zinc/57/38/65/553573865.db2.gz HBNMEXRPEWECMJ-IWIPYMOSSA-N -1 0 517.607 4.501 50 10 KJCARM CCCCCCN1C(=O)/C(=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000016731992 553577520 /nfs/dbraw/zinc/57/75/20/553577520.db2.gz PEMKBWSGRKJJBV-ZCXUNETKSA-N -1 0 511.463 4.812 50 10 KJCARM CCCCN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000016733279 553577887 /nfs/dbraw/zinc/57/78/87/553577887.db2.gz CZMADMMCJWDMQI-ZCXUNETKSA-N -1 0 511.463 4.812 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(Cl)cc3)C2=O)cc1Cl ZINC000017044627 553587421 /nfs/dbraw/zinc/58/74/21/553587421.db2.gz GRRJOEAXYMNEKP-CPNJWEJPSA-N -1 0 500.338 4.753 50 10 KJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCCOc1cc(C)ccc1C ZINC000017044774 553587366 /nfs/dbraw/zinc/58/73/66/553587366.db2.gz JYSYKFDTEKMOCX-PXLXIMEGSA-N -1 0 504.539 4.619 50 10 KJCARM O=C1[N-]C(=O)N(c2ccc(C3C4CC5CC(C4)CC3C5)cc2)C(=O)C1=Cc1ccc(N2CCOCC2)o1 ZINC000017045642 553587380 /nfs/dbraw/zinc/58/73/80/553587380.db2.gz CWZHAHRYKZSUOS-JLPGSUDCSA-N -1 0 501.583 4.527 50 10 KJCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccc(Br)cc3)C2=O)cc1 ZINC000017045976 553587437 /nfs/dbraw/zinc/58/74/37/553587437.db2.gz NIFILQNPTOQUJV-CJLVFECKSA-N -1 0 508.372 4.763 50 10 KJCARM COc1cc(C=C2N=C(Sc3c(C)[n-]n(-c4ccccc4)c3=O)N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000017836895 553599998 /nfs/dbraw/zinc/59/99/98/553599998.db2.gz CHYQGZWGIHYDAY-MEVAHUFZSA-N -1 0 542.617 4.981 50 10 KJCARM COc1cc(C=C2N=C(Sc3c(C)[n-]n(-c4ccccc4)c3=O)N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000017836897 553599867 /nfs/dbraw/zinc/59/98/67/553599867.db2.gz CHYQGZWGIHYDAY-ZQMPRBCBSA-N -1 0 542.617 4.981 50 10 KJCARM CCCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2C(F)(F)F)cc1 ZINC000019367814 553614208 /nfs/dbraw/zinc/61/42/08/553614208.db2.gz LESULNFNEWFHBY-UHFFFAOYSA-N -1 0 520.504 4.624 50 10 KJCARM O=c1c2ccc([O-])c(CN3CCOCC3)c2oc(C(F)(F)F)c1Oc1ccccc1Br ZINC000019790391 553616475 /nfs/dbraw/zinc/61/64/75/553616475.db2.gz BVVBYHKGUSTGPD-UHFFFAOYSA-N -1 0 500.267 4.904 50 10 KJCARM CN1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccccc4Br)c(C(F)(F)F)oc32)CC1 ZINC000019790392 553616468 /nfs/dbraw/zinc/61/64/68/553616468.db2.gz PTCZQZLXOVPASA-UHFFFAOYSA-N -1 0 513.310 4.820 50 10 KJCARM COc1cc([N+](=O)[O-])ccc1-n1cccc1C=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000020210223 553610350 /nfs/dbraw/zinc/61/03/50/553610350.db2.gz UEHAQLUIBATOER-BOPFTXTBSA-N -1 0 511.288 4.663 50 10 KJCARM CCOC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCN(CC)CC4)c3oc2C(F)(F)F)cc1 ZINC000020393774 553645239 /nfs/dbraw/zinc/64/52/39/553645239.db2.gz DKRQGUYPSANRGE-UHFFFAOYSA-N -1 0 520.504 4.624 50 10 KJCARM COc1ccc(N2CCN(C(=O)c3ccc4c(c3)[n-]c(=S)n(Cc3ccc(Cl)cc3)c4=O)CC2)cc1 ZINC000020645632 553684983 /nfs/dbraw/zinc/68/49/83/553684983.db2.gz JQASZEVPTVAPLC-UHFFFAOYSA-N -1 0 521.042 4.732 50 10 KJCARM COc1ccc(N2CCN(c3nc4ccccc4nc3[N-]S(=O)(=O)c3c(C)c(C)cc(C)c3C)CC2)cc1 ZINC000021548919 553712593 /nfs/dbraw/zinc/71/25/93/553712593.db2.gz IBRUJXQHPSRMHR-UHFFFAOYSA-N -1 0 531.682 4.999 50 10 KJCARM COc1ccc(N2CCN([C@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccccc3F)CC2)cc1 ZINC000022852159 553761242 /nfs/dbraw/zinc/76/12/42/553761242.db2.gz AAZOOXNHPBGKLL-QFIPXVFZSA-N -1 0 505.575 4.816 50 10 KJCARM COc1ccc(N2CCN([C@@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccccc3F)CC2)cc1 ZINC000022852161 553761247 /nfs/dbraw/zinc/76/12/47/553761247.db2.gz AAZOOXNHPBGKLL-JOCHJYFZSA-N -1 0 505.575 4.816 50 10 KJCARM COc1ccc(N2CCN([C@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3cccc(F)c3)CC2)cc1 ZINC000022852187 553761259 /nfs/dbraw/zinc/76/12/59/553761259.db2.gz WCHMBIRBOGIECI-QFIPXVFZSA-N -1 0 505.575 4.816 50 10 KJCARM COc1ccc(N2CCN([C@@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3cccc(F)c3)CC2)cc1 ZINC000022852189 553761233 /nfs/dbraw/zinc/76/12/33/553761233.db2.gz WCHMBIRBOGIECI-JOCHJYFZSA-N -1 0 505.575 4.816 50 10 KJCARM COc1ccc(N2CCN([C@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccc(F)cc3)CC2)cc1 ZINC000022852263 553761241 /nfs/dbraw/zinc/76/12/41/553761241.db2.gz HXRXLNLWLDBYGV-QFIPXVFZSA-N -1 0 505.575 4.816 50 10 KJCARM COc1ccc(N2CCN([C@@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccc(F)cc3)CC2)cc1 ZINC000022852265 553761237 /nfs/dbraw/zinc/76/12/37/553761237.db2.gz HXRXLNLWLDBYGV-JOCHJYFZSA-N -1 0 505.575 4.816 50 10 KJCARM COc1ccc(N2CCN([C@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3cccc(C)c3)CC2)cc1 ZINC000022852347 553761566 /nfs/dbraw/zinc/76/15/66/553761566.db2.gz LIGGIJZGNDJOMF-QHCPKHFHSA-N -1 0 501.612 4.985 50 10 KJCARM COc1ccc(N2CCN([C@@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3cccc(C)c3)CC2)cc1 ZINC000022852349 553761604 /nfs/dbraw/zinc/76/16/04/553761604.db2.gz LIGGIJZGNDJOMF-HSZRJFAPSA-N -1 0 501.612 4.985 50 10 KJCARM COc1ccc(N2CCN([C@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccc(C)cc3)CC2)cc1 ZINC000022852410 553761557 /nfs/dbraw/zinc/76/15/57/553761557.db2.gz XQYFCRBSBZCHLA-QHCPKHFHSA-N -1 0 501.612 4.985 50 10 KJCARM COc1ccc(N2CCN([C@@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3ccc(C)cc3)CC2)cc1 ZINC000022852411 553761508 /nfs/dbraw/zinc/76/15/08/553761508.db2.gz XQYFCRBSBZCHLA-HSZRJFAPSA-N -1 0 501.612 4.985 50 10 KJCARM COc1ccc(N2CCN([C@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3cccc(OC)c3)CC2)cc1 ZINC000022852486 553761477 /nfs/dbraw/zinc/76/14/77/553761477.db2.gz IDLOAVSAPRQCHT-QHCPKHFHSA-N -1 0 517.611 4.685 50 10 KJCARM COc1ccc(N2CCN([C@@H](c3sc4nc(-c5ccco5)nn4c3[O-])c3cccc(OC)c3)CC2)cc1 ZINC000022852488 553761549 /nfs/dbraw/zinc/76/15/49/553761549.db2.gz IDLOAVSAPRQCHT-HSZRJFAPSA-N -1 0 517.611 4.685 50 10 KJCARM O=C1CC(N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)=C([O-])N1c1cccc(C(F)(F)F)c1 ZINC000024193234 553790521 /nfs/dbraw/zinc/79/05/21/553790521.db2.gz CUJFPZITKYZMQP-UWHDLEFDSA-N -1 0 501.511 4.720 50 10 KJCARM COC(=O)c1cc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Br)cc4)C3=O)o2)ccc1Cl ZINC000027501221 553826421 /nfs/dbraw/zinc/82/64/21/553826421.db2.gz GWOGKICARAWQSG-BOPFTXTBSA-N -1 0 501.720 4.611 50 10 KJCARM CCOc1c(I)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000027520676 553827076 /nfs/dbraw/zinc/82/70/76/553827076.db2.gz UWBUNOWPUKPFGZ-DHDCSXOGSA-N -1 0 506.296 4.514 50 10 KJCARM CCOC(=O)c1cccc(-n2c(C)cc(C=C3C(=O)[N-]C(=O)N(c4cccc(Br)c4)C3=O)c2C)c1 ZINC000033353938 553927506 /nfs/dbraw/zinc/92/75/06/553927506.db2.gz DGEQXIXEBGUHBB-XKZIYDEJSA-N -1 0 536.382 4.904 50 10 KJCARM Cc1ccc(N2C(=O)C(=Cc3cc(I)cc(I)c3O)C(=O)[N-]C2=S)cc1C ZINC000033355347 553934198 /nfs/dbraw/zinc/93/41/98/553934198.db2.gz WQKQUTHERQMRDS-VGOFMYFVSA-N -1 0 604.207 4.890 50 10 KJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccc(Cl)c(C)c1 ZINC000033705566 553969265 /nfs/dbraw/zinc/96/92/65/553969265.db2.gz KBALPLIRWLOKDC-DEDYPNTBSA-N -1 0 510.930 4.574 50 10 KJCARM CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC(=O)Nc1ccccc1C(C)C ZINC000033788166 553973777 /nfs/dbraw/zinc/97/37/77/553973777.db2.gz NILHBJGZNBCEOR-MTJSOVHGSA-N -1 0 514.625 4.512 50 10 KJCARM Cc1cc(OCCn2cc(/C=C3\C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)c3ccccc32)ccc1Cl ZINC000039389314 554279119 /nfs/dbraw/zinc/27/91/19/554279119.db2.gz ITMQNAXFFARYPH-HYARGMPZSA-N -1 0 503.942 4.937 50 10 KJCARM CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1Cl ZINC000039983438 554281529 /nfs/dbraw/zinc/28/15/29/554281529.db2.gz HRYPEUZDMFSUCO-YBFXNURJSA-N -1 0 500.001 4.877 50 10 KJCARM COc1ccc(-c2c(C)oc3c(ccc([O-])c3CN3CCN(Cc4ccc5c(c4)OCO5)CC3)c2=O)cc1 ZINC000041585066 554296303 /nfs/dbraw/zinc/29/63/03/554296303.db2.gz YXGQDKIHNCTODT-UHFFFAOYSA-N -1 0 514.578 4.529 50 10 KJCARM COc1ccc(S(=O)(=O)[N-]c2nc(-c3cccc([N+](=O)[O-])c3)c(CN3CCCCC3)s2)cc1OC ZINC000043194484 554297782 /nfs/dbraw/zinc/29/77/82/554297782.db2.gz AOZLMMDVJOGGEQ-UHFFFAOYSA-N -1 0 518.617 4.522 50 10 KJCARM CCn1c2cc([N-]S(=O)(=O)c3cccc4nsnc43)c(Sc3ccccc3)cc2n(CC)c1=O ZINC000045941057 554316282 /nfs/dbraw/zinc/31/62/82/554316282.db2.gz SUVKYVGMKJGSLH-UHFFFAOYSA-N -1 0 511.654 4.800 50 10 KJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OCC(=O)OC ZINC000059778392 554429349 /nfs/dbraw/zinc/42/93/49/554429349.db2.gz JKGUCHODCVSCRZ-OVCLIPMQSA-N -1 0 537.750 4.560 50 10 KJCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(I)c1OC(C)C ZINC000071759936 553636337 /nfs/dbraw/zinc/63/63/37/553636337.db2.gz WWECCFPCPLUDRN-DHDCSXOGSA-N -1 0 506.296 4.594 50 10 KJCARM COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)cc3[C@H]3C=CC[C@H]32)cc1[N+](=O)[O-] ZINC000080324559 553673129 /nfs/dbraw/zinc/67/31/29/553673129.db2.gz SMKBOLMZQKFVCM-DFIYOIEZSA-N -1 0 521.551 4.929 50 10 KJCARM COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)cc3[C@H]3C=CC[C@@H]32)cc1[N+](=O)[O-] ZINC000080324566 553673159 /nfs/dbraw/zinc/67/31/59/553673159.db2.gz SMKBOLMZQKFVCM-RLSLOFABSA-N -1 0 521.551 4.929 50 10 KJCARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc(OCCN2CCCC2=O)cc1 ZINC000095477883 553701759 /nfs/dbraw/zinc/70/17/59/553701759.db2.gz YQNHGXJUFQULJO-UHFFFAOYSA-N -1 0 502.527 4.697 50 10 KJCARM COC(=O)C[C@@H](c1cccc2ccccc21)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114213 553725076 /nfs/dbraw/zinc/72/50/76/553725076.db2.gz PMPOMNVFLDXZIF-SFHVURJKSA-N -1 0 514.486 4.836 50 10 biogenic KJCARM COC(=O)C[C@H](c1cccc2ccccc21)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114214 553725040 /nfs/dbraw/zinc/72/50/40/553725040.db2.gz PMPOMNVFLDXZIF-GOSISDBHSA-N -1 0 514.486 4.836 50 10 biogenic KJCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OC(C)C ZINC000096115630 553726096 /nfs/dbraw/zinc/72/60/96/553726096.db2.gz MMYJHSPZFBTPBY-INIZCTEOSA-N -1 0 504.491 4.814 50 10 biogenic KJCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1OC(C)C ZINC000096115631 553726143 /nfs/dbraw/zinc/72/61/43/553726143.db2.gz MMYJHSPZFBTPBY-MRXNPFEDSA-N -1 0 504.491 4.814 50 10 biogenic KJCARM COC(=O)C[C@H](c1ccc(C(C)C)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096116228 553726935 /nfs/dbraw/zinc/72/69/35/553726935.db2.gz IFYRJQZTJFYPFS-QGZVFWFLSA-N -1 0 506.507 4.806 50 10 biogenic KJCARM COC(=O)C[C@@H](c1ccc(C(C)C)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096116229 553726754 /nfs/dbraw/zinc/72/67/54/553726754.db2.gz IFYRJQZTJFYPFS-KRWDZBQOSA-N -1 0 506.507 4.806 50 10 biogenic KJCARM CC(C)COc1ccccc1[C@@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221089 553730214 /nfs/dbraw/zinc/73/02/14/553730214.db2.gz DUSHXYURWVNOCN-INIZCTEOSA-N -1 0 504.491 4.758 50 10 biogenic KJCARM CC(C)COc1ccccc1[C@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221090 553730145 /nfs/dbraw/zinc/73/01/45/553730145.db2.gz DUSHXYURWVNOCN-MRXNPFEDSA-N -1 0 504.491 4.758 50 10 biogenic KJCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC(C)C ZINC000096221192 553730273 /nfs/dbraw/zinc/73/02/73/553730273.db2.gz CEFWJLBLFSMBFJ-HNNXBMFYSA-N -1 0 520.490 4.519 50 10 biogenic KJCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC(C)C ZINC000096221193 553730157 /nfs/dbraw/zinc/73/01/57/553730157.db2.gz CEFWJLBLFSMBFJ-OAHLLOKOSA-N -1 0 520.490 4.519 50 10 biogenic KJCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c2ccccc12 ZINC000096222646 553731300 /nfs/dbraw/zinc/73/13/00/553731300.db2.gz LBAYMXAISOEZSX-KRWDZBQOSA-N -1 0 512.470 4.885 50 10 biogenic KJCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c2ccccc12 ZINC000096222647 553731318 /nfs/dbraw/zinc/73/13/18/553731318.db2.gz LBAYMXAISOEZSX-QGZVFWFLSA-N -1 0 512.470 4.885 50 10 biogenic KJCARM CC(C)COc1cccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096222750 553731296 /nfs/dbraw/zinc/73/12/96/553731296.db2.gz GJEOLGIMMHGIHM-KRWDZBQOSA-N -1 0 504.491 4.758 50 10 biogenic KJCARM CC(C)COc1cccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096222752 553731272 /nfs/dbraw/zinc/73/12/72/553731272.db2.gz GJEOLGIMMHGIHM-QGZVFWFLSA-N -1 0 504.491 4.758 50 10 biogenic KJCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OC ZINC000097944488 553769824 /nfs/dbraw/zinc/76/98/24/553769824.db2.gz OXKWALSNDNJAOW-QPEQYQDCSA-N -1 0 526.206 4.900 50 10 KJCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1Br ZINC000097946965 553782692 /nfs/dbraw/zinc/78/26/92/553782692.db2.gz ONLHYUDXIGEMKY-UNOMPAQXSA-N -1 0 544.452 4.986 50 10 KJCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1Br ZINC000097947067 553783318 /nfs/dbraw/zinc/78/33/18/553783318.db2.gz GEGZOUSOKXMPLE-ZDLGFXPLSA-N -1 0 530.425 4.596 50 10 KJCARM O=C([O-])CCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccc(Cl)cc2)SC1=S ZINC000097947274 553784994 /nfs/dbraw/zinc/78/49/94/553784994.db2.gz JGGGEDYIGAKAIF-JXAWBTAJSA-N -1 0 530.027 4.986 50 10 KJCARM Cc1cc(C)c(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)c(C)c1CNC(=O)c1ccccc1 ZINC000097950093 553803483 /nfs/dbraw/zinc/80/34/83/553803483.db2.gz LMNSTFYYSDVEOA-UHFFFAOYSA-N -1 0 569.639 4.890 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccc(OC)cc1 ZINC000097958012 553850523 /nfs/dbraw/zinc/85/05/23/553850523.db2.gz QZACSTMIQJKDOA-PXLXIMEGSA-N -1 0 553.409 4.776 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000097958858 553858436 /nfs/dbraw/zinc/85/84/36/553858436.db2.gz MJWPAKKVBQKVOA-RCCKNPSSSA-N -1 0 523.383 4.767 50 10 KJCARM CCOc1cc(/C=C2/SC(=S)N(c3cccc(C(=O)[O-])c3)C2=O)cc(I)c1OC ZINC000097959524 553864251 /nfs/dbraw/zinc/86/42/51/553864251.db2.gz CAAPZPNUJMENAA-CXUHLZMHSA-N -1 0 541.388 4.803 50 10 KJCARM CCOc1ccc(N2C(=O)C(=Cc3ccc(OCC)c(I)c3)C(=O)[N-]C2=S)cc1 ZINC000097959564 553864598 /nfs/dbraw/zinc/86/45/98/553864598.db2.gz RVYGXLOWAUGZDG-LFIBNONCSA-N -1 0 522.364 4.760 50 10 KJCARM CCOC(=O)COc1c(Br)cc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000097960558 553872320 /nfs/dbraw/zinc/87/23/20/553872320.db2.gz VRLWVRGKYFFQBY-RQZCQDPDSA-N -1 0 531.359 4.523 50 10 KJCARM CCOC(=O)COc1cc(Br)c(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000097960559 553872730 /nfs/dbraw/zinc/87/27/30/553872730.db2.gz GNFJXSXYPAHRGO-RQZCQDPDSA-N -1 0 531.359 4.523 50 10 KJCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)cc(I)c1O ZINC000097960591 553873034 /nfs/dbraw/zinc/87/30/34/553873034.db2.gz XBGZREUHCIRJOJ-MLPAPPSSSA-N -1 0 526.714 4.864 50 10 KJCARM CCOc1c(I)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000097960619 553873008 /nfs/dbraw/zinc/87/30/08/553873008.db2.gz PKZYUCQQTDXKGK-RIYZIHGNSA-N -1 0 526.714 4.859 50 10 KJCARM Cc1ccccc1N1C(=O)C(=Cc2cc(I)cc(I)c2O)C(=O)[N-]C1=S ZINC000097960911 553874014 /nfs/dbraw/zinc/87/40/14/553874014.db2.gz JGISMIYEJHSJJH-KPKJPENVSA-N -1 0 590.180 4.581 50 10 KJCARM CCOc1cccc(N2C(=O)C(=Cc3cc(I)cc(I)c3O)C(=O)[N-]C2=S)c1 ZINC000097960931 553874364 /nfs/dbraw/zinc/87/43/64/553874364.db2.gz CNTMCESDMASYHY-AUWJEWJLSA-N -1 0 620.206 4.672 50 10 KJCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=Cc1cc(Br)c(N2CCOCC2)o1 ZINC000097960950 553874408 /nfs/dbraw/zinc/87/44/08/553874408.db2.gz QEPKYEHQVBQYAG-FLIBITNWSA-N -1 0 531.215 4.857 50 10 KJCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(I)c1OC ZINC000097960964 553874771 /nfs/dbraw/zinc/87/47/71/553874771.db2.gz PPEFAMGBVJCSSW-QPEQYQDCSA-N -1 0 528.755 4.633 50 10 KJCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1OC ZINC000097960999 553874769 /nfs/dbraw/zinc/87/47/69/553874769.db2.gz OXKWALSNDNJAOW-NTUHNPAUSA-N -1 0 526.206 4.900 50 10 KJCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1O ZINC000097961000 553874797 /nfs/dbraw/zinc/87/47/97/553874797.db2.gz VRIDCJLVUZMYIJ-WUXMJOGZSA-N -1 0 512.179 4.597 50 10 KJCARM CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Br)c1O ZINC000097961001 553874748 /nfs/dbraw/zinc/87/47/48/553874748.db2.gz RMNJWTNBCFTKHF-NTUHNPAUSA-N -1 0 526.206 4.988 50 10 KJCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc(Br)c1O ZINC000097961005 553874802 /nfs/dbraw/zinc/87/48/02/553874802.db2.gz FKWZGSDACBUUGP-LFYBBSHMSA-N -1 0 512.179 4.597 50 10 KJCARM COc1cc(Br)cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)c1O ZINC000097961006 553874785 /nfs/dbraw/zinc/87/47/85/553874785.db2.gz WZAJMIQLCSIOJD-AWNIVKPZSA-N -1 0 512.179 4.597 50 10 KJCARM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc5c(c4)OCCO5)C3=O)o2)c1 ZINC000097961094 553875170 /nfs/dbraw/zinc/87/51/70/553875170.db2.gz FPKYHJRRQMYMFX-NHDPSOOVSA-N -1 0 540.937 4.744 50 10 KJCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccccc1 ZINC000097961733 553880340 /nfs/dbraw/zinc/88/03/40/553880340.db2.gz YHOMASGMDGUAGG-XDHOZWIPSA-N -1 0 560.388 4.673 50 10 KJCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccccc1F ZINC000097961734 553880611 /nfs/dbraw/zinc/88/06/11/553880611.db2.gz AZQHJCZRZRBJCQ-WOJGMQOQSA-N -1 0 531.378 4.970 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc(I)c1O[C@H](C)CC ZINC000097961736 553880628 /nfs/dbraw/zinc/88/06/28/553880628.db2.gz PHKRLDNZBIESHR-SWEABUAFSA-N -1 0 540.398 4.662 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)cc(I)c1O[C@@H](C)CC ZINC000097961738 553880604 /nfs/dbraw/zinc/88/06/04/553880604.db2.gz PHKRLDNZBIESHR-MPMPPSQCSA-N -1 0 540.398 4.662 50 10 KJCARM COc1c(I)cc(I)cc1/C=C1/SC(=S)N([N-]C(=O)c2cccs2)C1=O ZINC000097961962 553881841 /nfs/dbraw/zinc/88/18/41/553881841.db2.gz MBMDDXQDWXVMAH-WUXMJOGZSA-N -1 0 628.276 4.512 50 10 KJCARM CCCOc1c(I)cc(/C=C2/SC(=S)N([N-]C(=O)c3cccs3)C2=O)cc1OC ZINC000097961979 553881845 /nfs/dbraw/zinc/88/18/45/553881845.db2.gz BZYKAJZBDKLKRD-XNTDXEJSSA-N -1 0 560.460 4.696 50 10 KJCARM CCOC(=O)c1c(NC(=O)Cn2c(C)c(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c3ccccc32)sc2c1CCCC2 ZINC000097962234 553883896 /nfs/dbraw/zinc/88/38/96/553883896.db2.gz OCOONJZCVRYTLP-CIAFOILYSA-N -1 0 597.740 4.991 50 10 KJCARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)c(=O)n2[C@@H]1c1ccc(Cl)cc1 ZINC000097962542 553884393 /nfs/dbraw/zinc/88/43/93/553884393.db2.gz CCSFPGWRUILSOS-KMBIYUNPSA-N -1 0 576.074 4.557 50 10 KJCARM CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)c(=O)n2[C@H]1c1ccc(Cl)cc1 ZINC000097962543 553884368 /nfs/dbraw/zinc/88/43/68/553884368.db2.gz CCSFPGWRUILSOS-GVMLUORFSA-N -1 0 576.074 4.557 50 10 KJCARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1I ZINC000097962626 553884621 /nfs/dbraw/zinc/88/46/21/553884621.db2.gz UXDJZROCUXRLQE-NTUHNPAUSA-N -1 0 543.180 4.734 50 10 KJCARM CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc(Br)c1O ZINC000097962627 553884558 /nfs/dbraw/zinc/88/45/58/553884558.db2.gz PEADJGCRJIHLFC-AWNIVKPZSA-N -1 0 526.206 4.988 50 10 KJCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc(Br)c1O ZINC000097962643 553884923 /nfs/dbraw/zinc/88/49/23/553884923.db2.gz TZZYYPWSKOBPHV-WUXMJOGZSA-N -1 0 526.206 4.906 50 10 KJCARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc(I)c1OCc1ccc(I)cc1 ZINC000097962703 553885172 /nfs/dbraw/zinc/88/51/72/553885172.db2.gz MIOFDFMHCKZIIC-PXNMLYILSA-N -1 0 667.284 4.769 50 10 KJCARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc(Cl)c1OCc1ccc(I)cc1 ZINC000097962704 553885181 /nfs/dbraw/zinc/88/51/81/553885181.db2.gz NGKIYAUBMSMCNC-PXNMLYILSA-N -1 0 575.833 4.818 50 10 KJCARM O=C([O-])CN1C(=O)/C(=C/c2cn(CC(=O)Nc3ccc(Br)cc3Cl)c3ccccc23)SC1=S ZINC000097965526 553905123 /nfs/dbraw/zinc/90/51/23/553905123.db2.gz KBUWNTSZACKIEK-WSVATBPTSA-N -1 0 564.870 4.982 50 10 KJCARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000097966674 553909635 /nfs/dbraw/zinc/90/96/35/553909635.db2.gz VAEMWYNJPPTXLO-BKUYFWCQSA-N -1 0 576.428 4.926 50 10 KJCARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000097966973 553912728 /nfs/dbraw/zinc/91/27/28/553912728.db2.gz XLOYWHRVYNANHK-BKUYFWCQSA-N -1 0 531.977 4.816 50 10 KJCARM CCOc1ccc(N2C(=O)C(=Cc3ccc(OC)c(CN4C(=O)c5ccccc5C4=O)c3)C(=O)[N-]C2=S)cc1 ZINC000097967166 553914467 /nfs/dbraw/zinc/91/44/67/553914467.db2.gz UGTVPKVILLAWLU-HAHDFKILSA-N -1 0 541.585 4.562 50 10 KJCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000097967192 553914830 /nfs/dbraw/zinc/91/48/30/553914830.db2.gz ONVNCACJWULYTB-UCQKPKSFSA-N -1 0 611.392 4.708 50 10 KJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000097967240 553915792 /nfs/dbraw/zinc/91/57/92/553915792.db2.gz TUYYIUFWRZBKQP-BKUYFWCQSA-N -1 0 525.346 4.878 50 10 KJCARM COc1cc(OC)c(CN2C(=O)c3ccccc3C2=O)cc1C=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O ZINC000097967518 553919741 /nfs/dbraw/zinc/91/97/41/553919741.db2.gz OVRGDTUYLYNWDG-CIAFOILYSA-N -1 0 562.003 4.825 50 10 KJCARM COc1ccc(C=C2C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000097969027 553935864 /nfs/dbraw/zinc/93/58/64/553935864.db2.gz NPVCXGIYXAMHFL-MTJSOVHGSA-N -1 0 531.977 4.816 50 10 KJCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c(C)n1-c1ccc(F)cc1 ZINC000097970066 553949046 /nfs/dbraw/zinc/94/90/46/553949046.db2.gz MLCSWCKEKJTMRN-NDENLUEZSA-N -1 0 529.309 4.709 50 10 KJCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2ccccc2OCc2ccccn2)CC(=O)O1 ZINC000097971836 553963092 /nfs/dbraw/zinc/96/30/92/553963092.db2.gz JCDWPTAHMPUDGD-IBGZPJMESA-N -1 0 523.497 4.992 50 10 biogenic KJCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2ccccc2OCc2ccccn2)CC(=O)O1 ZINC000097971837 553963079 /nfs/dbraw/zinc/96/30/79/553963079.db2.gz JCDWPTAHMPUDGD-LJQANCHMSA-N -1 0 523.497 4.992 50 10 biogenic KJCARM COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c31)c(=O)n2CC(C)C ZINC000097971927 553964286 /nfs/dbraw/zinc/96/42/86/553964286.db2.gz YRKQVTCDNXWTQI-IBGZPJMESA-N -1 0 569.566 4.997 50 10 biogenic KJCARM COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c31)c(=O)n2CC(C)C ZINC000097971928 553964199 /nfs/dbraw/zinc/96/41/99/553964199.db2.gz YRKQVTCDNXWTQI-LJQANCHMSA-N -1 0 569.566 4.997 50 10 biogenic KJCARM COC(=O)C[C@H](c1ccc(OC)c2ccccc21)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971939 553964195 /nfs/dbraw/zinc/96/41/95/553964195.db2.gz OECTXSIYELPMRZ-GOSISDBHSA-N -1 0 544.512 4.845 50 10 biogenic KJCARM COC(=O)C[C@@H](c1ccc(OC)c2ccccc21)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971940 553964262 /nfs/dbraw/zinc/96/42/62/553964262.db2.gz OECTXSIYELPMRZ-SFHVURJKSA-N -1 0 544.512 4.845 50 10 biogenic KJCARM COC(=O)C[C@@H](c1ccc(OCc2ccccn2)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971943 553964229 /nfs/dbraw/zinc/96/42/29/553964229.db2.gz FXDPZDFSZPIVGS-FQEVSTJZSA-N -1 0 571.538 4.657 50 10 biogenic KJCARM COC(=O)C[C@H](c1ccc(OCc2ccccn2)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971944 553964237 /nfs/dbraw/zinc/96/42/37/553964237.db2.gz FXDPZDFSZPIVGS-HXUWFJFHSA-N -1 0 571.538 4.657 50 10 biogenic KJCARM COC(=O)C[C@@H](c1ccc(-c2ccccc2)o1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971949 553964245 /nfs/dbraw/zinc/96/42/45/553964245.db2.gz RGGIAKOEQOFXEN-INIZCTEOSA-N -1 0 530.485 4.943 50 10 biogenic KJCARM COC(=O)C[C@H](c1ccc(-c2ccccc2)o1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971950 553964210 /nfs/dbraw/zinc/96/42/10/553964210.db2.gz RGGIAKOEQOFXEN-MRXNPFEDSA-N -1 0 530.485 4.943 50 10 biogenic KJCARM COC(=O)C[C@H](c1ccc(OCC(C)C)c(OC)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971998 553964893 /nfs/dbraw/zinc/96/48/93/553964893.db2.gz YADWSMWYRUNQMR-QGZVFWFLSA-N -1 0 566.559 4.726 50 10 biogenic KJCARM COC(=O)C[C@@H](c1ccc(OCC(C)C)c(OC)c1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000097971999 553965156 /nfs/dbraw/zinc/96/51/56/553965156.db2.gz YADWSMWYRUNQMR-KRWDZBQOSA-N -1 0 566.559 4.726 50 10 biogenic KJCARM Cc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2NNC(=S)Nc2ccc(OC(F)F)cc2)c(C)c1 ZINC000097981307 553992986 /nfs/dbraw/zinc/99/29/86/553992986.db2.gz UEBPKMJKUSJULZ-UHFFFAOYSA-N -1 0 537.570 4.927 50 10 KJCARM COc1ccc(N2CCN(C(=O)CCCCCn3c(=O)c4cc(Br)ccc4[n-]c3=S)CC2)cc1 ZINC000098049431 554165947 /nfs/dbraw/zinc/16/59/47/554165947.db2.gz VADHDQDMBYHNSP-UHFFFAOYSA-N -1 0 545.503 4.739 50 10 KJCARM CCOc1cc(/C=C2\C(=O)N(c3ccc(Cl)c(C(=O)[O-])c3)N=C2C)cc(I)c1O ZINC000100080777 554206796 /nfs/dbraw/zinc/20/67/96/554206796.db2.gz FRWGGRGONFCDFC-MLPAPPSSSA-N -1 0 526.714 4.553 50 10 KJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c(C)n1-c1ccc(N(C)C)cc1 ZINC000100096176 554217382 /nfs/dbraw/zinc/21/73/82/554217382.db2.gz FHGMYEORJUCDBP-HYARGMPZSA-N -1 0 523.456 4.754 50 10 KJCARM CC1=CC(C)(C)N2C(=O)C(=C3SC(=S)NC3=O)c3cc(OC(=O)C=Cc4cccc([N+](=O)[O-])c4)cc1c32 ZINC000100117158 554223765 /nfs/dbraw/zinc/22/37/65/554223765.db2.gz SIDRCHRFYKSUCV-CMPZHUGLSA-N -1 0 533.587 4.615 50 10 KJCARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C\c1cc(Br)ccc1OCC(=O)Nc1ccccc1 ZINC000100147376 554230635 /nfs/dbraw/zinc/23/06/35/554230635.db2.gz OGXQKFDLIUOWSJ-HMAPJEAMSA-N -1 0 534.366 4.971 50 10 KJCARM CC1=NN(c2cccc(C(=O)[O-])c2)C(=O)/C1=C/c1cc(Br)ccc1OCC(=O)Nc1ccccc1 ZINC000100147378 554230639 /nfs/dbraw/zinc/23/06/39/554230639.db2.gz OGXQKFDLIUOWSJ-HYARGMPZSA-N -1 0 534.366 4.971 50 10 KJCARM Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=C1C(=O)N(c2ccc(I)cc2)N=C1C ZINC000100147691 554230657 /nfs/dbraw/zinc/23/06/57/554230657.db2.gz BKXWSZGENRXRIR-YBFXNURJSA-N -1 0 610.193 4.902 50 10 KJCARM CCCCOc1c(I)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OCC ZINC000100177834 554240923 /nfs/dbraw/zinc/24/09/23/554240923.db2.gz ZYWPGNAVNKJBGE-LDADJPATSA-N -1 0 564.376 4.544 50 10 KJCARM CCCOc1c(Br)cc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(OC)cc2)C1=O ZINC000100182722 554242249 /nfs/dbraw/zinc/24/22/49/554242249.db2.gz CLEBQXSKLOKEJP-MHWRWJLKSA-N -1 0 538.192 4.675 50 10 KJCARM Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)C2=O)c1 ZINC000100192369 554245172 /nfs/dbraw/zinc/24/51/72/554245172.db2.gz WJAUHKQUYKYXRP-UDWIEESQSA-N -1 0 502.439 4.579 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000100192603 554245149 /nfs/dbraw/zinc/24/51/49/554245149.db2.gz QRROLNUACAEUFQ-FYJGNVAPSA-N -1 0 521.913 4.892 50 10 KJCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Br)o1 ZINC000100192674 554245120 /nfs/dbraw/zinc/24/51/20/554245120.db2.gz HFQSPHDPKHUUAC-YBEGLDIGSA-N -1 0 516.691 4.937 50 10 KJCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1OCc1ccccc1 ZINC000100192908 554245543 /nfs/dbraw/zinc/24/55/43/554245543.db2.gz LAOVDEPQKZHZRC-UDWIEESQSA-N -1 0 568.367 4.854 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000100194331 554245889 /nfs/dbraw/zinc/24/58/89/554245889.db2.gz PTOCBKRDBAUXEN-ODLFYWEKSA-N -1 0 552.337 4.611 50 10 KJCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000100194356 554245832 /nfs/dbraw/zinc/24/58/32/554245832.db2.gz YOXKDLULWONOOF-YBEGLDIGSA-N -1 0 516.691 4.937 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c([N+](=O)[O-])cc1OCc1ccccc1 ZINC000100194567 554245738 /nfs/dbraw/zinc/24/57/38/554245738.db2.gz PGGKFEAYJLUJPF-GRSHGNNSSA-N -1 0 552.337 4.611 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(I)cc4)c(OC)c3)C2=O)cc1 ZINC000100204361 554247671 /nfs/dbraw/zinc/24/76/71/554247671.db2.gz QGINECTTYSMHHG-FYJGNVAPSA-N -1 0 584.366 4.554 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000100206157 554248050 /nfs/dbraw/zinc/24/80/50/554248050.db2.gz FHQPWPYBSJFTRL-LICLKQGHSA-N -1 0 538.856 4.624 50 10 KJCARM CCOC(=O)c1c2c(sc1NC(=O)c1ccc(NC=C3C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc1)CCCC2 ZINC000100208842 554248702 /nfs/dbraw/zinc/24/87/02/554248702.db2.gz RSMZJCXXUUGUTB-LTGZKZEYSA-N -1 0 558.616 4.635 50 10 KJCARM COc1ccc(N2C(=O)/C(=C/c3ccc(OCc4ccc(I)cc4)c(OC)c3)C(=O)[N-]C2=S)cc1 ZINC000100211090 554249205 /nfs/dbraw/zinc/24/92/05/554249205.db2.gz RXOJRJFSRRDBNW-FYJGNVAPSA-N -1 0 600.434 4.719 50 10 KJCARM CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(Br)cc4)C3=O)c2C)cc1 ZINC000100211935 554249209 /nfs/dbraw/zinc/24/92/09/554249209.db2.gz LPWRGSYQGOUVAY-HMAPJEAMSA-N -1 0 552.450 4.865 50 10 KJCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000100214342 554249508 /nfs/dbraw/zinc/24/95/08/554249508.db2.gz TUPNUSQQSPHGKI-GDNBJRDFSA-N -1 0 515.334 4.920 50 10 KJCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc(Br)cc1F ZINC000100225097 554252594 /nfs/dbraw/zinc/25/25/94/554252594.db2.gz RVUKASYRRMNIKV-MHWRWJLKSA-N -1 0 516.367 4.966 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c(Br)cc1OCC(=O)Nc1ccccc1 ZINC000100225568 554252925 /nfs/dbraw/zinc/25/29/25/554252925.db2.gz VYVJHFZESANVKE-FYJGNVAPSA-N -1 0 578.419 4.840 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOc1ccc(C)c(C)c1 ZINC000100229050 554254729 /nfs/dbraw/zinc/25/47/29/554254729.db2.gz AYPUIWYIIJLUDR-UQQQWYQISA-N -1 0 530.577 4.835 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCCOCCOc1ccc(C)cc1 ZINC000100229347 554254661 /nfs/dbraw/zinc/25/46/61/554254661.db2.gz JGZLKACJDKQVEL-XHPQRKPJSA-N -1 0 544.604 4.843 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCCOCCOc1ccc(C)cc1 ZINC000100229351 554254686 /nfs/dbraw/zinc/25/46/86/554254686.db2.gz LOZWTNBSRDKXIM-XHPQRKPJSA-N -1 0 544.604 4.843 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)ccc1OCCOCCOc1ccc(C)cc1 ZINC000100229356 554255034 /nfs/dbraw/zinc/25/50/34/554255034.db2.gz MOWCESNQGBHNFR-XHPQRKPJSA-N -1 0 560.603 4.543 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1cccc(OC)c1 ZINC000100230524 554256425 /nfs/dbraw/zinc/25/64/25/554256425.db2.gz QPQVILFPZVMFEA-HYARGMPZSA-N -1 0 553.409 4.776 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000100230534 554256441 /nfs/dbraw/zinc/25/64/41/554256441.db2.gz MJWPAKKVBQKVOA-QNGOZBTKSA-N -1 0 523.383 4.767 50 10 KJCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C/c1ccc(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])cc1 ZINC000100251970 554262972 /nfs/dbraw/zinc/26/29/72/554262972.db2.gz XVSNEZTZKDYLQM-RQZCQDPDSA-N -1 0 541.394 4.801 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCCOc1ccccc1 ZINC000100270496 554269209 /nfs/dbraw/zinc/26/92/09/554269209.db2.gz GIZBVDYTCCMENU-STZFKDTASA-N -1 0 551.393 4.890 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCCOc4ccc(C)cc4)c(OC)c3)C2=O)cc1 ZINC000100270749 554269420 /nfs/dbraw/zinc/26/94/20/554269420.db2.gz GGOPJZDMFDWAIM-HMAPJEAMSA-N -1 0 536.968 4.790 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCCOc4cccc(C)c4)c(OC)c3)C2=O)cc1 ZINC000100270756 554269440 /nfs/dbraw/zinc/26/94/40/554269440.db2.gz HYCOJDZIPBSSDL-HMAPJEAMSA-N -1 0 536.968 4.790 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCCOc4ccccc4C)c(OC)c3)C2=O)cc1 ZINC000100270760 554269376 /nfs/dbraw/zinc/26/93/76/554269376.db2.gz MIAYZRZUYUGTGO-STZFKDTASA-N -1 0 536.968 4.790 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(=O)NCCc1ccccc1 ZINC000100320401 554304851 /nfs/dbraw/zinc/30/48/51/554304851.db2.gz XDUYHJKWGWZEKF-MTJSOVHGSA-N -1 0 612.864 4.515 50 10 KJCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc(Br)c1OCC(=O)NCCc1ccccc1 ZINC000100320404 554304792 /nfs/dbraw/zinc/30/47/92/554304792.db2.gz XDUYHJKWGWZEKF-CIAFOILYSA-N -1 0 612.864 4.515 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000100320759 554305120 /nfs/dbraw/zinc/30/51/20/554305120.db2.gz KQULJOXLCKWTMF-ODLFYWEKSA-N -1 0 552.337 4.611 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000100321022 554305512 /nfs/dbraw/zinc/30/55/12/554305512.db2.gz ADZXSIJJFAEBDG-ODLFYWEKSA-N -1 0 568.405 4.776 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000100321136 554305541 /nfs/dbraw/zinc/30/55/41/554305541.db2.gz WGDLQURMICVIRI-HMAPJEAMSA-N -1 0 537.410 4.994 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000100321140 554305467 /nfs/dbraw/zinc/30/54/67/554305467.db2.gz DPIGFSACVHOQDH-STZFKDTASA-N -1 0 523.383 4.685 50 10 KJCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OCCOCCOc1ccc(C)c(C)c1 ZINC000100321159 554305452 /nfs/dbraw/zinc/30/54/52/554305452.db2.gz HECUWPQNQLQRMT-LFVJCYFKSA-N -1 0 537.012 4.901 50 10 KJCARM COc1ccccc1NC(=O)COc1c(Br)cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OC ZINC000100321225 554305549 /nfs/dbraw/zinc/30/55/49/554305549.db2.gz JIHGKHHYZGFSTF-UDWIEESQSA-N -1 0 594.418 4.988 50 10 KJCARM COc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)c(Br)c(Br)c1OC ZINC000100321273 554305794 /nfs/dbraw/zinc/30/57/94/554305794.db2.gz IEIXLJOVDWLBIS-RIYZIHGNSA-N -1 0 524.165 4.733 50 10 KJCARM O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3/SC(=O)N(CC(=O)Nc4ccc5c(c4)OCO5)C3=O)o2)c1 ZINC000100343072 554328776 /nfs/dbraw/zinc/32/87/76/554328776.db2.gz WBZPKIFBEBCTEK-AWQFTUOYSA-N -1 0 526.910 4.702 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)ccc3OCCOc3ccc(C)cc3)C2=O)cc1 ZINC000100344987 554329930 /nfs/dbraw/zinc/32/99/30/554329930.db2.gz GGBSTLKBWZLSTJ-XQNSMLJCSA-N -1 0 551.393 4.890 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)c(OC)c3)C2=O)cc1 ZINC000100345228 554329883 /nfs/dbraw/zinc/32/98/83/554329883.db2.gz OWIWRSQZDIWEHT-FYJGNVAPSA-N -1 0 537.366 4.712 50 10 KJCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(Br)cc4)c(OC)c3)C2=O)cc1 ZINC000100345230 554329835 /nfs/dbraw/zinc/32/98/35/554329835.db2.gz OWIWRSQZDIWEHT-BKUYFWCQSA-N -1 0 537.366 4.712 50 10 KJCARM COc1ccc(-c2[n-]n(-c3nc4ccccc4[nH]3)c(=O)c2C=Nc2cc(OC)c(Cl)cc2OC)cc1 ZINC000100430182 554390910 /nfs/dbraw/zinc/39/09/10/554390910.db2.gz BVTXPKRQTQVTEL-SAPNQHFASA-N -1 0 503.946 4.989 50 10 KJCARM 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10 KJCARM COc1ccc(N2CCN(c3cc(C(=O)[O-])c4cc(NS(=O)(=O)c5cc(C)cc(C)c5)ccc4n3)CC2)cc1 ZINC000102314877 554911410 /nfs/dbraw/zinc/91/14/10/554911410.db2.gz RAYQLKFZRMBDBP-UHFFFAOYSA-N -1 0 546.649 4.686 50 10 KJCARM COC(=O)c1cc(OC)c(OC)cc1N=C(C)c1c(=O)n(-c2nc3ccccc3s2)[n-]c1C(F)(F)F ZINC000102466465 554935923 /nfs/dbraw/zinc/93/59/23/554935923.db2.gz OOADMWIATNTRMK-WOJGMQOQSA-N -1 0 520.489 4.751 50 10 KJCARM CCOC(=O)C(C(=O)OCC)c1cc([N-]S(=O)(=O)c2cccs2)c2ccccc2c1[N-]S(=O)(=O)c1cccs1 ZINC000102630416 554989341 /nfs/dbraw/zinc/98/93/41/554989341.db2.gz NRBKUZFUEQCISM-UHFFFAOYSA-N -1 0 608.741 4.774 50 10 KJCARM COc1ccc(N2CCN(C(=O)c3ccc(Cn4c(=O)c5cc(Br)ccc5[n-]c4=S)cc3)CC2)cc1 ZINC000102753170 555045482 /nfs/dbraw/zinc/04/54/82/555045482.db2.gz NHTPFPOIURESBS-UHFFFAOYSA-N -1 0 565.493 4.841 50 10 KJCARM CCOc1cc2[n-]c(=S)n(Cc3ccc(C(=O)N4CCN(c5ccc(OC)cc5)CC4)cc3)c(=O)c2cc1OCC ZINC000102756646 555049440 /nfs/dbraw/zinc/04/94/40/555049440.db2.gz KIWJESQCBLVVCA-UHFFFAOYSA-N -1 0 574.703 4.876 50 10 KJCARM COc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Br)c1OCC(=O)NCc1ccccc1 ZINC000102846642 555084346 /nfs/dbraw/zinc/08/43/46/555084346.db2.gz REDHERGRPQXDPX-JJFYIABZSA-N -1 0 578.419 4.657 50 10 KJCARM CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)ccc1OCC(=O)Nc1ccccc1OC ZINC000102846644 555084334 /nfs/dbraw/zinc/08/43/34/555084334.db2.gz DMVOSNIPAOFXGM-HMAPJEAMSA-N -1 0 529.549 4.616 50 10 KJCARM O=C1CC(N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)=C([O-])N1c1cccc(C(F)(F)F)c1 ZINC000102886845 555117586 /nfs/dbraw/zinc/11/75/86/555117586.db2.gz CUJFPZITKYZMQP-OGUWASHFSA-N -1 0 501.511 4.720 50 10 KJCARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]21 ZINC000103001690 555201423 /nfs/dbraw/zinc/20/14/23/555201423.db2.gz PQHOEFVMQZJKPK-JFNLIGNMSA-N -1 0 603.240 4.623 50 10 KJCARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 ZINC000103001696 555201412 /nfs/dbraw/zinc/20/14/12/555201412.db2.gz QBRSUGNGRHYXKU-MIVHDCIWSA-N -1 0 511.789 4.672 50 10 KJCARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 ZINC000103001699 555201445 /nfs/dbraw/zinc/20/14/45/555201445.db2.gz QBRSUGNGRHYXKU-OVCNXMPXSA-N -1 0 511.789 4.672 50 10 KJCARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000103001702 555201731 /nfs/dbraw/zinc/20/17/31/555201731.db2.gz QBRSUGNGRHYXKU-NWFVXXGESA-N -1 0 511.789 4.672 50 10 KJCARM COc1c(I)cc(Br)cc1/C=C1\C(=O)N(c2cccc(C(=O)[O-])c2)N=C1C ZINC000103069740 555250329 /nfs/dbraw/zinc/25/03/29/555250329.db2.gz WDPCBFRIGNQMIW-NVNXTCNLSA-N -1 0 541.139 4.567 50 10 KJCARM CCOc1cc(/C=C2/C(=O)N(c3ccccc3Cl)N=C2C)cc(I)c1OCC(=O)[O-] ZINC000103069922 555250716 /nfs/dbraw/zinc/25/07/16/555250716.db2.gz CAYGDSFZWXIHPY-RIYZIHGNSA-N -1 0 540.741 4.613 50 10 KJCARM COc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(Br)c1OCC(=O)NCc1ccccc1 ZINC000103071986 555252046 /nfs/dbraw/zinc/25/20/46/555252046.db2.gz REDHERGRPQXDPX-SSDVNMTOSA-N -1 0 578.419 4.657 50 10 KJCARM CCOC(=O)c1c2c(sc1NC(=O)c1ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc1)CCCC2 ZINC000103072134 555252067 /nfs/dbraw/zinc/25/20/67/555252067.db2.gz QZSUZIVUSZACJM-CJLVFECKSA-N -1 0 572.643 4.943 50 10 KJCARM C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000103077581 555256075 /nfs/dbraw/zinc/25/60/75/555256075.db2.gz HUWPHHCBZAZUCZ-INIZCTEOSA-N -1 0 560.609 4.508 50 10 KJCARM C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1)C(=O)Nc1ccc2c(c1)C(=O)c1ccccc1C2=O ZINC000103077586 555256390 /nfs/dbraw/zinc/25/63/90/555256390.db2.gz HUWPHHCBZAZUCZ-MRXNPFEDSA-N -1 0 560.609 4.508 50 10 KJCARM COc1cc(S(=O)(=O)Nc2ccccc2)ccc1NC=C1C(=O)[N-]C(=O)N(c2cccc(Cl)c2)C1=O ZINC000103250456 555344185 /nfs/dbraw/zinc/34/41/85/555344185.db2.gz AYXXBVBPZIVJQO-XMHGGMMESA-N -1 0 526.958 4.569 50 10 KJCARM CCOc1cccc(/C=C2\SC(=S)N(NC(=O)Nc3ccc(Cl)c(Cl)c3)C2=O)c1OCC(=O)[O-] ZINC000103609985 555455355 /nfs/dbraw/zinc/45/53/55/555455355.db2.gz NZZDTPFEQNQFOZ-PXNMLYILSA-N -1 0 542.422 4.793 50 10 KJCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)c(Br)c(Br)c1O ZINC000103699022 555463962 /nfs/dbraw/zinc/46/39/62/555463962.db2.gz ATQPVNMQEHXKSS-SDQBBNPISA-N -1 0 530.600 4.739 50 10 KJCARM COc1cc(C=C2N=C(Sc3c(C)[n-]n(-c4ccccc4)c3=O)N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000103702388 555464048 /nfs/dbraw/zinc/46/40/48/555464048.db2.gz CHYQGZWGIHYDAY-MTIYOZEWSA-N -1 0 542.617 4.981 50 10 KJCARM COc1cc(C=C2N=C(Sc3c(C)[n-]n(-c4ccccc4)c3=O)N(c3ccccc3)C2=O)cc(OC)c1OC ZINC000103702391 555464162 /nfs/dbraw/zinc/46/41/62/555464162.db2.gz CHYQGZWGIHYDAY-ABSINIAXSA-N -1 0 542.617 4.981 50 10 KJCARM O=C([O-])c1cc(-c2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccc5c(c4)OCO5)C3=O)o2)ccc1Cl ZINC000103706455 555464407 /nfs/dbraw/zinc/46/44/07/555464407.db2.gz LVUBDEYPLUFPNL-UKWGHVSLSA-N -1 0 526.910 4.702 50 10 KJCARM COc1ccc(OCCn2cc(/C=C3/C(=O)[N-]C(=S)N(c4ccc(OC)cc4)C3=O)c3ccccc32)cc1 ZINC000103748782 555467033 /nfs/dbraw/zinc/46/70/33/555467033.db2.gz JJVXELTXDSDXRK-UQQQWYQISA-N -1 0 527.602 4.569 50 10 KJCARM CCOC(=O)c1sc(N=Cc2c(C)[n-]n(-c3ccc(Br)cc3)c2=O)c(C(=O)OCC)c1C ZINC000103864678 571367957 /nfs/dbraw/zinc/36/79/57/571367957.db2.gz QHEVPYFPSHLKEX-WJDWOHSUSA-N -1 0 520.405 4.891 50 10 KJCARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3Cl)C2=O)cc(Br)c1O ZINC000104024801 571371338 /nfs/dbraw/zinc/37/13/38/571371338.db2.gz QALFRLNHALNJDD-VZUCSPMQSA-N -1 0 516.200 4.692 50 10 KJCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc(Br)c1OC ZINC000105618519 571407926 /nfs/dbraw/zinc/40/79/26/571407926.db2.gz WNEHFQAPHJSZAT-VZUCSPMQSA-N -1 0 533.684 4.805 50 10 KJCARM COc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc([N+](=O)[O-])cc4)c(OC)c3)C2=O)c(OC)cc1Cl ZINC000105911424 571409343 /nfs/dbraw/zinc/40/93/43/571409343.db2.gz KHLWYDFMWSWLQH-VCHYOVAHSA-N -1 0 567.938 4.519 50 10 KJCARM CC(C)N1C(=O)c2ccc(-c3ccc(/C=C4/C(=O)N(c5cccc(C(=O)[O-])c5)N=C4C(F)(F)F)o3)cc2C1=O ZINC000105992016 571410070 /nfs/dbraw/zinc/41/00/70/571410070.db2.gz HJMWIBWSBUXWSR-UDWIEESQSA-N -1 0 537.450 4.998 50 10 KJCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc(Br)c1OC ZINC000106904657 571418716 /nfs/dbraw/zinc/41/87/16/571418716.db2.gz WNEHFQAPHJSZAT-WZUFQYTHSA-N -1 0 533.684 4.805 50 10 KJCARM COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)cc3[C@@H]3C=CC[C@@H]32)cc1[N+](=O)[O-] ZINC000107173382 571419802 /nfs/dbraw/zinc/41/98/02/571419802.db2.gz SMKBOLMZQKFVCM-RNHFSVANSA-N -1 0 521.551 4.929 50 10 KJCARM O=C1C[C@@H](c2cccc(OCc3ccccn3)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108447732 571423914 /nfs/dbraw/zinc/42/39/14/571423914.db2.gz KIMVYGISYFENML-IBGZPJMESA-N -1 0 539.496 4.697 50 10 biogenic KJCARM O=C1C[C@H](c2cccc(OCc3ccccn3)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108447736 571423893 /nfs/dbraw/zinc/42/38/93/571423893.db2.gz KIMVYGISYFENML-LJQANCHMSA-N -1 0 539.496 4.697 50 10 biogenic KJCARM CCCCOc1c(OC)cccc1[C@@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000108447879 571423886 /nfs/dbraw/zinc/42/38/86/571423886.db2.gz UKGCTCIUXOAIPR-INIZCTEOSA-N -1 0 534.517 4.911 50 10 biogenic KJCARM CCCCOc1c(OC)cccc1[C@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000108447883 571423899 /nfs/dbraw/zinc/42/38/99/571423899.db2.gz UKGCTCIUXOAIPR-MRXNPFEDSA-N -1 0 534.517 4.911 50 10 biogenic KJCARM CC(C)Cn1c(=O)c([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc2ccccc21 ZINC000108448480 571424238 /nfs/dbraw/zinc/42/42/38/571424238.db2.gz AKRKOIWBWHEZPX-KRWDZBQOSA-N -1 0 555.539 4.694 50 10 biogenic KJCARM CC(C)Cn1c(=O)c([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc2ccccc21 ZINC000108448483 571424278 /nfs/dbraw/zinc/42/42/78/571424278.db2.gz AKRKOIWBWHEZPX-QGZVFWFLSA-N -1 0 555.539 4.694 50 10 biogenic KJCARM O=C1C[C@@H](c2cccc(OCc3cccnc3)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449054 571424493 /nfs/dbraw/zinc/42/44/93/571424493.db2.gz QWVCKKJTCIBROA-IBGZPJMESA-N -1 0 539.496 4.697 50 10 biogenic KJCARM O=C1C[C@H](c2cccc(OCc3cccnc3)c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449056 571424515 /nfs/dbraw/zinc/42/45/15/571424515.db2.gz QWVCKKJTCIBROA-LJQANCHMSA-N -1 0 539.496 4.697 50 10 biogenic KJCARM COC(=O)C[C@@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108449331 193923831 /nfs/dbraw/zinc/92/38/31/193923831.db2.gz MYLJOVZGJJXULP-IBGZPJMESA-N -1 0 617.607 4.663 50 10 biogenic KJCARM COC(=O)C[C@H](c1cc2cc(OC)ccc2n(CC(C)C)c1=O)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108449334 571424634 /nfs/dbraw/zinc/42/46/34/571424634.db2.gz MYLJOVZGJJXULP-LJQANCHMSA-N -1 0 617.607 4.663 50 10 biogenic KJCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCC(C)C ZINC000108449532 571424882 /nfs/dbraw/zinc/42/48/82/571424882.db2.gz OWILNUHFERVHRD-INIZCTEOSA-N -1 0 534.517 4.767 50 10 biogenic KJCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OCC(C)C ZINC000108449535 571424905 /nfs/dbraw/zinc/42/49/05/571424905.db2.gz OWILNUHFERVHRD-MRXNPFEDSA-N -1 0 534.517 4.767 50 10 biogenic KJCARM COC(=O)C[C@@H](c1cc2cccc3c2n(c1=O)CCC3)c1c([O-])c(O)c(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000108449653 571424860 /nfs/dbraw/zinc/42/48/60/571424860.db2.gz JUXMWPLIALIRTK-IBGZPJMESA-N -1 0 539.540 4.533 50 10 biogenic KJCARM COC(=O)C[C@H](c1cc2cccc3c2n(c1=O)CCC3)c1c([O-])c(O)c(O)c2c(=O)cc(-c3ccccc3)oc21 ZINC000108449656 571424891 /nfs/dbraw/zinc/42/48/91/571424891.db2.gz JUXMWPLIALIRTK-LJQANCHMSA-N -1 0 539.540 4.533 50 10 biogenic KJCARM O=C1C[C@@H](c2ccccc2OC(F)(F)F)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449659 571424863 /nfs/dbraw/zinc/42/48/63/571424863.db2.gz CSKVZCXWRZXSEF-LBPRGKRZSA-N -1 0 516.380 4.622 50 10 biogenic KJCARM O=C1C[C@H](c2ccccc2OC(F)(F)F)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000108449662 571424895 /nfs/dbraw/zinc/42/48/95/571424895.db2.gz CSKVZCXWRZXSEF-GFCCVEGCSA-N -1 0 516.380 4.622 50 10 biogenic KJCARM O=C([O-])c1ccccc1-c1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)o1 ZINC000108450360 571425228 /nfs/dbraw/zinc/42/52/28/571425228.db2.gz DQZSTLRLDDTQOH-HNNXBMFYSA-N -1 0 542.452 4.682 50 10 biogenic KJCARM O=C([O-])c1ccccc1-c1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)o1 ZINC000108450363 571425197 /nfs/dbraw/zinc/42/51/97/571425197.db2.gz DQZSTLRLDDTQOH-OAHLLOKOSA-N -1 0 542.452 4.682 50 10 biogenic KJCARM COc1ccc2c(c1)cc([C@@H]1CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c31)c(=O)n2CC(C)C ZINC000108450578 571425245 /nfs/dbraw/zinc/42/52/45/571425245.db2.gz OXXDXLLAEJABHW-SFHVURJKSA-N -1 0 585.565 4.703 50 10 biogenic KJCARM COc1ccc2c(c1)cc([C@H]1CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c31)c(=O)n2CC(C)C ZINC000108450582 571425324 /nfs/dbraw/zinc/42/53/24/571425324.db2.gz OXXDXLLAEJABHW-GOSISDBHSA-N -1 0 585.565 4.703 50 10 biogenic KJCARM COC(=O)C[C@H](c1ccc(OC(F)(F)F)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108451186 571425701 /nfs/dbraw/zinc/42/57/01/571425701.db2.gz ZATXTVOLFQLFGI-CQSZACIVSA-N -1 0 548.422 4.582 50 10 biogenic KJCARM COC(=O)C[C@@H](c1ccc(OC(F)(F)F)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108451190 193927034 /nfs/dbraw/zinc/92/70/34/193927034.db2.gz ZATXTVOLFQLFGI-AWEZNQCLSA-N -1 0 548.422 4.582 50 10 biogenic KJCARM COC(=O)C[C@@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108451395 571425641 /nfs/dbraw/zinc/42/56/41/571425641.db2.gz AKFIYHMFNQEARU-SFHVURJKSA-N -1 0 587.581 4.654 50 10 biogenic KJCARM COC(=O)C[C@H](c1cc2ccccc2n(CC(C)C)c1=O)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000108451397 571425673 /nfs/dbraw/zinc/42/56/73/571425673.db2.gz AKFIYHMFNQEARU-GOSISDBHSA-N -1 0 587.581 4.654 50 10 biogenic KJCARM O=C1[C@@H]2ON(c3ccccc3)[C@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137905062 571450861 /nfs/dbraw/zinc/45/08/61/571450861.db2.gz XERODKWCMJLGTL-QKNQBKEWSA-N -1 0 500.294 4.658 50 10 KJCARM O=C1[C@@H]2ON(c3ccccc3)[C@@H](c3cc(Cl)cc(Cl)c3[O-])[C@@H]2C(=O)N1c1ccc([N+](=O)[O-])cc1 ZINC000137905188 571450876 /nfs/dbraw/zinc/45/08/76/571450876.db2.gz XERODKWCMJLGTL-IRFCIJBXSA-N -1 0 500.294 4.658 50 10 KJCARM CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(I)c1OCC(=O)NCc1ccccc1 ZINC000150391939 571474169 /nfs/dbraw/zinc/47/41/69/571474169.db2.gz OYBQVRGVIJKWAF-FMCGGJTJSA-N -1 0 639.446 4.889 50 10 KJCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc(I)c1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000150398394 571477264 /nfs/dbraw/zinc/47/72/64/571477264.db2.gz SADDWPGHUIPXPZ-MFOYZWKCSA-N -1 0 644.334 4.883 50 10 KJCARM CCOc1cc(/C=C2/C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(I)c1OCC(=O)NCc1ccccc1 ZINC000150421610 571487747 /nfs/dbraw/zinc/48/77/47/571487747.db2.gz OYBQVRGVIJKWAF-FSJBWODESA-N -1 0 639.446 4.889 50 10 KJCARM COc1cc(/C=C2/SC(=S)N(CCCC[C@@H](C(=O)[O-])N3C(=O)/C(=C\c4ccc(O)c(OC)c4)SC3=S)C2=O)ccc1O ZINC000150427129 571491460 /nfs/dbraw/zinc/49/14/60/571491460.db2.gz JMSSAZALVKCYRE-KEMNFMOCSA-N -1 0 646.790 4.841 50 10 KJCARM COc1cc(/C=C2/SC(=S)N(CCCC[C@H](C(=O)[O-])N3C(=O)/C(=C\c4ccc(O)c(OC)c4)SC3=S)C2=O)ccc1O ZINC000150427132 571491415 /nfs/dbraw/zinc/49/14/15/571491415.db2.gz JMSSAZALVKCYRE-HSLYWFPCSA-N -1 0 646.790 4.841 50 10 KJCARM COc1ccccc1NC(=O)COc1c(I)cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OC ZINC000150481549 571512736 /nfs/dbraw/zinc/51/27/36/571512736.db2.gz WEXZRCBOHPDKKP-UDWIEESQSA-N -1 0 641.418 4.830 50 10 KJCARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@@H]21 ZINC000169697165 571558915 /nfs/dbraw/zinc/55/89/15/571558915.db2.gz PQHOEFVMQZJKPK-NWFVXXGESA-N -1 0 603.240 4.623 50 10 KJCARM [O-]c1c(I)cc(I)cc1CNn1c(=S)[nH]nc1-c1ccc(Cl)cc1 ZINC000198729709 571568881 /nfs/dbraw/zinc/56/88/81/571568881.db2.gz JTSCCYHXZCOHHG-UHFFFAOYSA-N -1 0 584.608 4.920 50 10 KJCARM COc1ccc([C@@H]2Nc3ccc(S(=O)(=O)Nc4ccc(C(=O)[O-])cc4)cc3[C@@H]3C=CC[C@H]32)cc1[N+](=O)[O-] ZINC000230193608 572184978 /nfs/dbraw/zinc/18/49/78/572184978.db2.gz SMKBOLMZQKFVCM-FHAGJXEFSA-N -1 0 521.551 4.929 50 10 KJCARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@H]21 ZINC000245235997 572210182 /nfs/dbraw/zinc/21/01/82/572210182.db2.gz PQHOEFVMQZJKPK-MIVHDCIWSA-N -1 0 603.240 4.623 50 10 KJCARM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Cl)cc(Cl)c2[O-])[C@H]2C(=O)N(c3ccc(I)cc3)C(=O)[C@H]21 ZINC000245235998 572210241 /nfs/dbraw/zinc/21/02/41/572210241.db2.gz PQHOEFVMQZJKPK-OVCNXMPXSA-N -1 0 603.240 4.623 50 10 KJCARM COC(=O)CN1[C@H](c2cc([N+](=O)[O-])cc(OC)c2[O-])Nc2ccc(Br)cc2[C@H]1c1ccccc1 ZINC000252488372 572261598 /nfs/dbraw/zinc/26/15/98/572261598.db2.gz IQPQMQPQHNYBAB-ISKFKSNPSA-N -1 0 528.359 4.760 50 10 KJCARM COC(=O)CN1[C@H](c2cc([N+](=O)[O-])cc(OC)c2[O-])Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000252488373 572261642 /nfs/dbraw/zinc/26/16/42/572261642.db2.gz IQPQMQPQHNYBAB-LADGPHEKSA-N -1 0 528.359 4.760 50 10 KJCARM COC(=O)CN1[C@@H](c2cc([N+](=O)[O-])cc(OC)c2[O-])Nc2ccc(Br)cc2[C@@H]1c1ccccc1 ZINC000252488374 572261629 /nfs/dbraw/zinc/26/16/29/572261629.db2.gz IQPQMQPQHNYBAB-UPVQGACJSA-N -1 0 528.359 4.760 50 10 KJCARM COC(=O)CN1[C@H](c2ccccc2)c2cc(Br)ccc2N[C@@H]1c1cc([N+](=O)[O-])cc(OC)c1[O-] ZINC000252488375 572261633 /nfs/dbraw/zinc/26/16/33/572261633.db2.gz IQPQMQPQHNYBAB-VWNXMTODSA-N -1 0 528.359 4.760 50 10 KJCARM COc1ccc([C@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cc(C)n(-c5cccc(C(=O)[O-])c5)c4C)c(=O)n32)cc1 ZINC000252517859 572262201 /nfs/dbraw/zinc/26/22/01/572262201.db2.gz SXABGJNFMSIQQJ-HKBQPEDESA-N -1 0 618.715 4.988 50 10 KJCARM COc1ccc([C@@H]2C(C(=O)Nc3ccccc3)=C(C)N=c3sc(=Cc4cc(C)n(-c5cccc(C(=O)[O-])c5)c4C)c(=O)n32)cc1 ZINC000252517860 572262250 /nfs/dbraw/zinc/26/22/50/572262250.db2.gz SXABGJNFMSIQQJ-WJOKGBTCSA-N -1 0 618.715 4.988 50 10 KJCARM COC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)c(=O)n2[C@@H]1c1ccc(C(C)C)cc1 ZINC000252673084 572278172 /nfs/dbraw/zinc/27/81/72/572278172.db2.gz QXJGSFHPCWZNOM-MUUNZHRXSA-N -1 0 569.683 4.637 50 10 KJCARM COC(=O)C1=C(C)N=c2sc(=Cc3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)c(=O)n2[C@H]1c1ccc(C(C)C)cc1 ZINC000252673085 572278170 /nfs/dbraw/zinc/27/81/70/572278170.db2.gz QXJGSFHPCWZNOM-NDEPHWFRSA-N -1 0 569.683 4.637 50 10 KJCARM COC(=O)C[C@@H](c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253402083 572285604 /nfs/dbraw/zinc/28/56/04/572285604.db2.gz GAIKJOGQIJBQEV-DEOSSOPVSA-N -1 0 623.058 4.983 50 10 KJCARM COC(=O)C[C@H](c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)c1oc(CN2CCN(c3ccc(OC)cc3)CC2)cc(=O)c1O ZINC000253402085 572285601 /nfs/dbraw/zinc/28/56/01/572285601.db2.gz GAIKJOGQIJBQEV-XMMPIXPASA-N -1 0 623.058 4.983 50 10 KJCARM Cc1ccc(CN2C(=N)N(C3=CC(=O)C(=NNc4ccc(S(=O)(=O)[O-])cc4)C=C3)C(C)(C)N2O)cc1 ZINC000254486235 1067146479 /nfs/dbraw/zinc/14/64/79/1067146479.db2.gz XROWTMALTOZUDV-UHFFFAOYSA-N -1 0 510.576 4.962 50 10 KJCARM O=NN(c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)c([N+](=O)[O-])c1)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000257347421 572320840 /nfs/dbraw/zinc/32/08/40/572320840.db2.gz HNCOSKFKHFOLEW-UHFFFAOYSA-N -1 0 517.392 4.893 50 10 KJCARM O=NN(c1ccc(N=Nc2ccc(S(=O)(=O)[O-])cc2)cc1[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000261492978 572111360 /nfs/dbraw/zinc/11/13/60/572111360.db2.gz SSVWXDJXBMRYAG-UHFFFAOYSA-N -1 0 517.392 4.893 50 10 KJCARM COC(=O)C[C@@H](c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000263586877 572125366 /nfs/dbraw/zinc/12/53/66/572125366.db2.gz ZFRJGPNUPPSFLC-IBGZPJMESA-N -1 0 567.978 4.823 50 10 KJCARM COC(=O)C[C@H](c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000263586878 572125050 /nfs/dbraw/zinc/12/50/50/572125050.db2.gz ZFRJGPNUPPSFLC-LJQANCHMSA-N -1 0 567.978 4.823 50 10 KJCARM COC(=O)C[C@@H](c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414188 1066370590 /nfs/dbraw/zinc/37/05/90/1066370590.db2.gz QQMPBABZSOJSRI-IBGZPJMESA-N -1 0 567.978 4.823 50 10 KJCARM COC(=O)C[C@H](c1ccc(-c2cc(C(=O)[O-])ccc2Cl)o1)c1c(O)cc(C)n(CCc2ccc(O)c(O)c2)c1=O ZINC000409414189 1066208440 /nfs/dbraw/zinc/20/84/40/1066208440.db2.gz QQMPBABZSOJSRI-LJQANCHMSA-N -1 0 567.978 4.823 50 10 KJCARM COC(=O)Cc1c(-c2ccc3c(c2)OCCO3)oc2c1c1oc(-c3ccccc3)cc(=O)c1c([O-])c2O ZINC000604404240 1066498231 /nfs/dbraw/zinc/49/82/31/1066498231.db2.gz ADJYWSIZBJPWPT-UHFFFAOYSA-N -1 0 500.459 4.771 50 10 KJCARM CCOc1ccc(-c2oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c3c2CC(=O)OC)cc1OC ZINC000604406127 1066501265 /nfs/dbraw/zinc/50/12/65/1066501265.db2.gz XAXJZDVGPSWUGY-UHFFFAOYSA-N -1 0 548.500 4.818 50 10 KJCARM