smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])CCN1C(=O)/C(=C/c2cc(Br)c([O-])c(Br)c2)SC1=S ZINC000003325277 194282644 /nfs/dbraw/zinc/28/26/44/194282644.db2.gz VONPDJRXFURAOI-UITAMQMPSA-N -2 0 467.160 3.593 50 10 JHCARL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(C(=O)[O-])cc4)o3)C2=O)cc1Cl ZINC000009432077 555200999 /nfs/dbraw/zinc/20/09/99/555200999.db2.gz KQISZPHLXTZNMY-WJDWOHSUSA-N -2 0 466.833 3.973 50 10 JHCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000010232791 555657439 /nfs/dbraw/zinc/65/74/39/555657439.db2.gz PMVWQSDURRWRQX-KXQKXUNCSA-N -2 0 482.879 3.637 50 10 JHCARL O=C([O-])Cn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000015799886 556008424 /nfs/dbraw/zinc/00/84/24/556008424.db2.gz SJTVLGXPTNFDDF-LZYBPNLTSA-N -2 0 468.263 3.995 50 10 JHCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000001802015 194142852 /nfs/dbraw/zinc/14/28/52/194142852.db2.gz KLTFJVAILHPIBO-AISSWFOISA-N -2 0 482.333 3.838 50 10 JHCARL COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C(=O)[O-])cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000009934877 195027714 /nfs/dbraw/zinc/02/77/14/195027714.db2.gz GXJCWQGXKHNKTN-FYJGNVAPSA-N -2 0 475.526 3.632 50 10 JHCARL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000008739481 524392117 /nfs/dbraw/zinc/39/21/17/524392117.db2.gz CVZGAXVWPMDOKG-SDQBBNPISA-N -2 0 462.212 3.578 50 10 JHCARL O=C([O-])c1ccc(N2C(=O)CC(N3C(=O)C(=Cc4ccc(Cl)cc4)SC3=S)=C2[O-])cc1 ZINC000020462165 526373055 /nfs/dbraw/zinc/37/30/55/526373055.db2.gz SRMDTIIGNZBGNS-HVVQPJKBSA-N -2 0 472.931 3.572 50 10 JHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)cc1C ZINC000002260364 554121571 /nfs/dbraw/zinc/12/15/71/554121571.db2.gz BACZCNCDNDBXHP-MKMNVTDBSA-N -2 0 463.273 3.740 50 10 JHCARL CCc1nnc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccccc4)c3=O)cc2)s1 ZINC000009075707 554886986 /nfs/dbraw/zinc/88/69/86/554886986.db2.gz HDKHUSGIFSBYMS-QGOAFFKASA-N -2 0 468.564 3.620 50 10 JHCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S ZINC000002441178 194161276 /nfs/dbraw/zinc/16/12/76/194161276.db2.gz ZUTDAWTWLZTAEP-DKTFCQPKSA-N -2 0 460.514 3.685 50 10 JHCARL O=C([O-])c1cccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(F)cc4)C3=O)cc2)c1 ZINC000002995408 526389453 /nfs/dbraw/zinc/38/94/53/526389453.db2.gz QSKHLBWKRBWAMM-FYJGNVAPSA-N -2 0 460.417 3.769 50 10 JHCARL O=C([O-])c1cccc(COc2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc5c(c4)OCO5)C3=O)cc2)c1 ZINC000033352214 526389868 /nfs/dbraw/zinc/38/98/68/526389868.db2.gz FYZBCECBJSFZPX-JAIQZWGSSA-N -2 0 486.436 3.563 50 10 JHCARL O=C1[N-]N(c2cccc(Br)c2)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1 ZINC000033341786 527080750 /nfs/dbraw/zinc/08/07/50/527080750.db2.gz PVNLGCGIXHUGOR-YBEGLDIGSA-N -2 0 470.235 3.784 50 10 JHCARL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000002375622 554173371 /nfs/dbraw/zinc/17/33/71/554173371.db2.gz TVWYZGDRILTBFI-FYJGNVAPSA-N -2 0 486.480 3.947 50 10 JHCARL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)ccc1OCC(=O)[O-] ZINC000014010700 555670087 /nfs/dbraw/zinc/67/00/87/555670087.db2.gz WKJOEDCBINCFEH-NVNXTCNLSA-N -2 0 489.278 3.818 50 10 JHCARL O=C([O-])c1ccccc1-c1ccc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)o1 ZINC000015821764 556010205 /nfs/dbraw/zinc/01/02/05/556010205.db2.gz LCMUNKIQGYHHNV-BOPFTXTBSA-N -2 0 453.248 3.869 50 10 JHCARL COc1ccc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)cc1OCC(=O)[O-] ZINC000096114423 569733473 /nfs/dbraw/zinc/73/34/73/569733473.db2.gz YHRGRTOQMOSTGT-UHFFFAOYSA-N -2 0 479.445 3.755 50 10 biogenic JHCARL Cc1cc(C(=O)[O-])ccc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)o1 ZINC000003005688 194200518 /nfs/dbraw/zinc/20/05/18/194200518.db2.gz YUFDRNOQALVUOZ-WOJGMQOQSA-N -2 0 450.447 3.924 50 10 JHCARL CC(=O)Oc1ccc(/N=N/c2ccc(S(=O)(=O)[N-]c3nc(C)cc(C)n3)cc2)cc1C(=O)[O-] ZINC000003926596 194366874 /nfs/dbraw/zinc/36/68/74/194366874.db2.gz ASLYKDBHQZVPHW-OCOZRVBESA-N -2 0 469.479 3.933 50 10 JHCARL O=C([O-])c1ccc(COc2ccccc2/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1 ZINC000001183887 553929910 /nfs/dbraw/zinc/92/99/10/553929910.db2.gz HCBYFPGXSLORAO-AQTBWJFISA-N -2 0 460.417 3.769 50 10 JHCARL Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)o1 ZINC000002308687 554142931 /nfs/dbraw/zinc/14/29/31/554142931.db2.gz KFZCZJOMZNSNQO-WJDWOHSUSA-N -2 0 450.447 3.924 50 10 JHCARL CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000006492063 554546334 /nfs/dbraw/zinc/54/63/34/554546334.db2.gz DBZNEGYTCKSHBK-PDGQHHTCSA-N -2 0 480.860 3.936 50 10 JHCARL Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000013801693 555621780 /nfs/dbraw/zinc/62/17/80/555621780.db2.gz NFHIRQXILAMCRO-WQRHYEAKSA-N -3 0 491.431 3.500 50 10 JHCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000014010673 555670011 /nfs/dbraw/zinc/67/00/11/555670011.db2.gz NSEIJCCIOKDWDJ-AUWJEWJLSA-N -2 0 489.278 3.736 50 10 JHCARL CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3=O)o2)cc1 ZINC000010435248 555709881 /nfs/dbraw/zinc/70/98/81/555709881.db2.gz FWXYZIZMNNGXQL-VUVCFOEZSA-N -2 0 489.527 3.643 50 10 JHCARL C[C@H](Oc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1)C(=O)[O-] ZINC000015821423 556009969 /nfs/dbraw/zinc/00/99/69/556009969.db2.gz DZPGIJLEHXHLSI-UJFYRASASA-N -2 0 459.252 3.808 50 10 JHCARL O=C([O-])c1ccc(-n2cccc2/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc1 ZINC000009908237 195019444 /nfs/dbraw/zinc/01/94/44/195019444.db2.gz OJPAXUDQRUUIKJ-LDADJPATSA-N -2 0 451.891 3.660 50 10 JHCARL COC(=O)[C@@H](Cc1ccccc1)NCc1c([O-])ccc2c(=O)c(-c3ccc(F)cc3)c(C(=O)[O-])oc21 ZINC000002132387 523597091 /nfs/dbraw/zinc/59/70/91/523597091.db2.gz BWJVRBNYAPHRJU-HXUWFJFHSA-N -2 0 491.471 3.877 50 10 biogenic JHCARL O=C([O-])c1ccc(COc2ccccc2/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)cc1 ZINC000001186404 526369008 /nfs/dbraw/zinc/36/90/08/526369008.db2.gz QFUQSGPPIDPSAE-AQTBWJFISA-N -2 0 476.485 3.934 50 10 JHCARL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C2=O)cc1 ZINC000002208787 554094092 /nfs/dbraw/zinc/09/40/92/554094092.db2.gz AAMMTYOVTRIBMI-GZTJUZNOSA-N -2 0 466.833 3.973 50 10 JHCARL O=C([O-])c1cccc(COc2ccc(/C=C3/C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)cc2)c1 ZINC000012363184 555958535 /nfs/dbraw/zinc/95/85/35/555958535.db2.gz KUPOEJRJGMYSJK-UYRXBGFRSA-N -2 0 476.485 3.934 50 10 JHCARL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000101346780 569793943 /nfs/dbraw/zinc/79/39/43/569793943.db2.gz MNPVNADRQNCJAS-BKUYFWCQSA-N -2 0 480.525 3.752 50 10 JHCARL CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(C(=O)[O-])cc1 ZINC000016267269 520623031 /nfs/dbraw/zinc/62/30/31/520623031.db2.gz XNMIFKASPNRNPB-UHFFFAOYSA-N -2 0 489.278 3.715 50 10 JHCARL O=C([O-])CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000002288731 527588962 /nfs/dbraw/zinc/58/89/62/527588962.db2.gz QLQUIBKJMFTJLG-FBKCMUNRSA-N -2 0 476.488 3.764 50 10 JHCARL O=C([O-])c1cccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccccc4F)C3=O)cc2)c1 ZINC000002155841 554072677 /nfs/dbraw/zinc/07/26/77/554072677.db2.gz GDYMLGRDHRHXGG-CPNJWEJPSA-N -2 0 460.417 3.769 50 10 JHCARL CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3=O)o2)cc1 ZINC000013073967 556274254 /nfs/dbraw/zinc/27/42/54/556274254.db2.gz FWXYZIZMNNGXQL-ZCQLHAAUSA-N -2 0 489.527 3.643 50 10 JHCARL O=C([O-])c1cc(S(=O)(=O)[N-]c2nc(-c3ccc(Br)cc3)cs2)ccc1O ZINC000028248019 556327010 /nfs/dbraw/zinc/32/70/10/556327010.db2.gz IDMUKWMMPOTXOR-UHFFFAOYSA-N -2 0 455.311 3.777 50 10 JHCARL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000095276479 569722275 /nfs/dbraw/zinc/72/22/75/569722275.db2.gz FOKRFVSDQSWXCD-CPNJWEJPSA-N -2 0 453.549 3.971 50 10 JHCARL O=C([O-])c1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096116227 569735310 /nfs/dbraw/zinc/73/53/10/569735310.db2.gz COKHQSBELXEBTA-CQSZACIVSA-N -2 0 460.394 3.716 50 10 biogenic JHCARL COC(=O)C[C@@H](c1ccc(C(=O)[O-])cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221027 569738667 /nfs/dbraw/zinc/73/86/67/569738667.db2.gz IUMKGBMLEODNNZ-INIZCTEOSA-N -2 0 476.437 3.970 50 10 biogenic JHCARL O=C([O-])C[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000001802013 194142900 /nfs/dbraw/zinc/14/29/00/194142900.db2.gz KLTFJVAILHPIBO-CWZJEYLYSA-N -2 0 482.333 3.838 50 10 JHCARL O=C([O-])c1cc(Br)ccc1[N-]S(=O)(=O)c1ccc(Br)c2nsnc21 ZINC000022553887 526343519 /nfs/dbraw/zinc/34/35/19/526343519.db2.gz UZLCVLKBHPQDNV-UHFFFAOYSA-N -2 0 493.158 3.715 50 10 JHCARL CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)cc1 ZINC000022135389 555880812 /nfs/dbraw/zinc/88/08/12/555880812.db2.gz RHTMFYITMWCHDU-VGOFMYFVSA-N -2 0 479.272 3.522 50 10 JHCARL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000100500655 569762745 /nfs/dbraw/zinc/76/27/45/569762745.db2.gz LDAXIOVWSMNPCE-HMAPJEAMSA-N -2 0 476.562 3.921 50 10 JHCARL O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1cc(Cl)ccc1O ZINC000242543483 570053888 /nfs/dbraw/zinc/05/38/88/570053888.db2.gz KBLPVLOHGYMDQP-UHFFFAOYSA-N -2 0 474.856 3.519 50 10 JHCARL COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(C(=O)[O-])cc4C)c3C)C(=O)[N-]C2=S)cc1 ZINC000009259329 524384044 /nfs/dbraw/zinc/38/40/44/524384044.db2.gz CQHAYOHZAPNESP-BKUYFWCQSA-N -2 0 489.553 3.941 50 10 JHCARL O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000027532534 556292785 /nfs/dbraw/zinc/29/27/85/556292785.db2.gz NSQXHUMHTBXBGY-OQLLNIDSSA-N -2 0 461.293 3.584 50 10 JHCARL Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(OCc3cccc(C(=O)[O-])c3)cc2)C1=O ZINC000002960837 194181621 /nfs/dbraw/zinc/18/16/21/194181621.db2.gz RYCBWKLFBLPJPU-KGENOOAVSA-N -2 0 456.454 3.939 50 10 JHCARL CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000016115524 520628514 /nfs/dbraw/zinc/62/85/14/520628514.db2.gz WZWHHSADKULTIG-GVIGZQTCSA-N -2 0 458.467 3.748 50 10 JHCARL O=C([O-])CCC[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000002288730 554134039 /nfs/dbraw/zinc/13/40/39/554134039.db2.gz QLQUIBKJMFTJLG-KNGSKEOJSA-N -2 0 476.488 3.764 50 10 JHCARL COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C(=O)[N-]C2=S)c(OC)c1 ZINC000002827017 554366714 /nfs/dbraw/zinc/36/67/14/554366714.db2.gz OSTLCGDMZCFNGY-WOJGMQOQSA-N -2 0 492.509 3.802 50 10 JHCARL COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3cccc(C)c3)CC2)cc1 ZINC000032961943 569602556 /nfs/dbraw/zinc/60/25/56/569602556.db2.gz ASPWZHWGDQNXPU-UHFFFAOYSA-N -2 0 481.574 3.829 50 10 JHCARL COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3ccccc3C)CC2)cc1 ZINC000032961942 569602574 /nfs/dbraw/zinc/60/25/74/569602574.db2.gz PYXWJBSJYJSUML-UHFFFAOYSA-N -2 0 481.574 3.829 50 10 JHCARL Cc1[n-]n(-c2ccccc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000100497616 569762487 /nfs/dbraw/zinc/76/24/87/569762487.db2.gz AJQJSNXIVJBGRM-KGENOOAVSA-N -2 0 462.535 3.613 50 10 JHCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000001802011 194142841 /nfs/dbraw/zinc/14/28/41/194142841.db2.gz KLTFJVAILHPIBO-OBTCNRAFSA-N -2 0 482.333 3.838 50 10 JHCARL CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Cl)c1OCC(=O)[O-] ZINC000002947314 194176330 /nfs/dbraw/zinc/17/63/30/194176330.db2.gz FMEGWZQABHHJHT-VGOFMYFVSA-N -2 0 479.272 3.522 50 10 JHCARL O=C([O-])c1ccc(-n2cccc2/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1 ZINC000009908244 195019534 /nfs/dbraw/zinc/01/95/34/195019534.db2.gz LGOKCPVJFFWIGN-LDADJPATSA-N -2 0 496.342 3.769 50 10 JHCARL CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C3=O)o2)cc1 ZINC000009884875 195014027 /nfs/dbraw/zinc/01/40/27/195014027.db2.gz FWXYZIZMNNGXQL-QAEAHILHSA-N -2 0 489.527 3.643 50 10 JHCARL O=C([O-])COc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1Cl ZINC000002594650 554239603 /nfs/dbraw/zinc/23/96/03/554239603.db2.gz HDYNQLDBCTVPHC-WUXMJOGZSA-N -2 0 451.287 3.699 50 10 JHCARL COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000032961934 569602560 /nfs/dbraw/zinc/60/25/60/569602560.db2.gz PCPUJUNLYUGLAK-UHFFFAOYSA-N -2 0 481.574 3.829 50 10 JHCARL COc1nccnc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000100499093 569762647 /nfs/dbraw/zinc/76/26/47/569762647.db2.gz YRHFRYOGGFXTKK-STZFKDTASA-N -2 0 492.561 3.621 50 10 JHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C2=O)cc1 ZINC000002961559 194181873 /nfs/dbraw/zinc/18/18/73/194181873.db2.gz PWKYVPCKDRTFIO-HYARGMPZSA-N -2 0 456.454 3.939 50 10 JHCARL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000033456023 520629401 /nfs/dbraw/zinc/62/94/01/520629401.db2.gz KZQBYMDPCQPMRI-ZSOIEALJSA-N -2 0 489.278 3.818 50 10 JHCARL Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1 ZINC000020025182 555603148 /nfs/dbraw/zinc/60/31/48/555603148.db2.gz KJRLODIKLNROKQ-MTJSOVHGSA-N -3 0 487.468 3.670 50 10 JHCARL O=C([O-])c1ccc(Cl)c(-c2ccc(C=C3C(=O)[N-]C(=O)N(c4ccc5c(c4)OCO5)C3=O)o2)c1 ZINC000013810052 555625163 /nfs/dbraw/zinc/62/51/63/555625163.db2.gz XQMQYEIDKDDDNV-DHDCSXOGSA-N -2 0 480.816 3.898 50 10 JHCARL CCOC(=O)c1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C3=O)o2)cc1 ZINC000013073969 556274567 /nfs/dbraw/zinc/27/45/67/556274567.db2.gz FWXYZIZMNNGXQL-QJISPJEISA-N -2 0 489.527 3.643 50 10 JHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(I)c([O-])c([N+](=O)[O-])c3)C2=O)cc1 ZINC000027520667 556283692 /nfs/dbraw/zinc/28/36/92/556283692.db2.gz LTYATKNMKOXIRH-WUXMJOGZSA-N -2 0 493.213 3.720 50 10 JHCARL COc1cncnc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)cc1 ZINC000101114202 569783360 /nfs/dbraw/zinc/78/33/60/569783360.db2.gz HOKSVGXPQSTNNY-YBFXNURJSA-N -2 0 498.952 3.658 50 10 JHCARL Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1cc(C(=O)[O-])ccc1C ZINC000001410476 194116600 /nfs/dbraw/zinc/11/66/00/194116600.db2.gz ILVNNMULWDNRLI-RGVLZGJSSA-N -2 0 461.449 3.906 50 10 JHCARL Cc1ccc(S(=O)(=O)[N-]c2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)cc1[N+](=O)[O-] ZINC000008859983 554756611 /nfs/dbraw/zinc/75/66/11/554756611.db2.gz CIACXZYBFFOPCZ-UHFFFAOYSA-N -2 0 457.493 3.832 50 10 JHCARL Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cccn2-c2ccc(C(=O)[O-])cc2)C(=O)[N-]C1=S ZINC000009264478 555039651 /nfs/dbraw/zinc/03/96/51/555039651.db2.gz UXTXMLWBDGDEKF-SFQUDFHCSA-N -2 0 465.918 3.969 50 10 JHCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc(Br)cc3)o2)SC1=S ZINC000001802010 194142806 /nfs/dbraw/zinc/14/28/06/194142806.db2.gz KLTFJVAILHPIBO-FUEWVNAISA-N -2 0 482.333 3.838 50 10 JHCARL COc1cc(C=C2SC(Nc3ccc(Cl)c(C(=O)[O-])c3)=NC2=O)ccc1OCC(=O)[O-] ZINC000016193519 521977841 /nfs/dbraw/zinc/97/78/41/521977841.db2.gz JXVZGJHMWFTDCK-APSNUPSMSA-N -2 0 462.867 3.593 50 10 JHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000002826478 554366377 /nfs/dbraw/zinc/36/63/77/554366377.db2.gz WXBPINHDNXKEBH-KGENOOAVSA-N -2 0 456.454 3.939 50 10 JHCARL CCOc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)[N-]C2=S)cc1 ZINC000002877860 554399978 /nfs/dbraw/zinc/39/99/78/554399978.db2.gz GIACQRBDTVFRBU-CPNJWEJPSA-N -2 0 462.483 3.875 50 10 JHCARL Cc1ccc(-c2ccc(/C=C3/SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000010232908 555657744 /nfs/dbraw/zinc/65/77/44/555657744.db2.gz ZZAWYLGJGWENSC-WFSQQTBHSA-N -2 0 476.488 3.682 50 10 JHCARL COc1cc([N+](=O)[O-])cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c1[O-] ZINC000014010744 555670364 /nfs/dbraw/zinc/67/03/64/555670364.db2.gz YSJGKBUGAOZUGL-NTUHNPAUSA-N -2 0 462.212 3.578 50 10 JHCARL O=C([O-])c1ccc(N2C(=O)[N-]C(=O)/C(=C\c3ccccc3OCc3ccc(F)cc3)C2=O)cc1 ZINC000002989821 194196313 /nfs/dbraw/zinc/19/63/13/194196313.db2.gz ILHDOYQHYOYQNO-DEDYPNTBSA-N -2 0 460.417 3.769 50 10 JHCARL COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000033149450 521945956 /nfs/dbraw/zinc/94/59/56/521945956.db2.gz NMTZIKPFVVLUNL-WUXMJOGZSA-N -2 0 478.280 3.743 50 10 JHCARL COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000008780962 554677808 /nfs/dbraw/zinc/67/78/08/554677808.db2.gz AYWFPYJUJLIDPQ-BKUYFWCQSA-N -2 0 486.480 3.947 50 10 JHCARL CCOc1cccc(N2C(=O)C(=Cc3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)[N-]C2=S)c1 ZINC000017181029 556235238 /nfs/dbraw/zinc/23/52/38/556235238.db2.gz TXTNHXMZWIPLMI-NVNXTCNLSA-N -2 0 460.895 3.874 50 10 JHCARL O=C1[N-]N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(-c2cc([N+](=O)[O-])ccc2[O-])o1 ZINC000036250250 563125022 /nfs/dbraw/zinc/12/50/22/563125022.db2.gz PVNLGCGIXHUGOR-MHWRWJLKSA-N -2 0 470.235 3.784 50 10 JHCARL O=C1C(=NNc2ccc3c(cccc3S(=O)(=O)[O-])c2O)C=C(Cl)C=C1S(=O)(=O)[O-] ZINC000100071841 569752405 /nfs/dbraw/zinc/75/24/05/569752405.db2.gz VLAAJQNJDAMMDX-VHEBQXMUSA-N -2 0 458.857 3.813 50 10 JHCARL C[C@H](Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1)C(=O)[O-] ZINC000002981784 194194015 /nfs/dbraw/zinc/19/40/15/194194015.db2.gz TXZVJSOGFGMSTM-YWEFTTLKSA-N -2 0 465.314 3.677 50 10 JHCARL CCOc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc([N+](=O)[O-])c1[O-] ZINC000016183720 520628180 /nfs/dbraw/zinc/62/81/80/520628180.db2.gz PNTDAEFCTDCFLP-QPEQYQDCSA-N -2 0 465.340 3.746 50 10 JHCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(=O)[O-])cc3)C2=O)cc(Br)c1OC ZINC000016156283 521947161 /nfs/dbraw/zinc/94/71/61/521947161.db2.gz BEXQFVWHWXZZTN-NTUHNPAUSA-N -2 0 475.251 3.671 50 10 JHCARL O=C([O-])c1cccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Br)cc4)C3=O)o2)c1 ZINC000012428659 526385846 /nfs/dbraw/zinc/38/58/46/526385846.db2.gz PDUGQOOAQRDTFD-BOPFTXTBSA-N -2 0 453.248 3.869 50 10 JHCARL CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)[N-]C2=S)c1 ZINC000006573634 554551689 /nfs/dbraw/zinc/55/16/89/554551689.db2.gz BDZJNTCMVXBJJX-UYRXBGFRSA-N -2 0 462.483 3.875 50 10 JHCARL O=C([O-])c1ccc(Cl)c(-c2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc5c(c4)OCO5)C3=O)o2)c1 ZINC000015224259 555886066 /nfs/dbraw/zinc/88/60/66/555886066.db2.gz XQMQYEIDKDDDNV-OQLLNIDSSA-N -2 0 480.816 3.693 50 10 JHCARL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000101124700 569783684 /nfs/dbraw/zinc/78/36/84/569783684.db2.gz IQDVRQRXWTZUGJ-LDADJPATSA-N -2 0 457.512 3.802 50 10 JHCARL O=C1CCc2cc(S(=O)(=O)[N-]c3cc(Sc4nc[nH]n4)c([O-])c4ccccc34)ccc2N1 ZINC000038488521 569802258 /nfs/dbraw/zinc/80/22/58/569802258.db2.gz XQLLQEOERZKIAJ-UHFFFAOYSA-N -2 0 467.532 3.500 50 10 JHCARL C[C@@H](Oc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1)C(=O)[O-] ZINC000002981786 194193987 /nfs/dbraw/zinc/19/39/87/194193987.db2.gz TXZVJSOGFGMSTM-QQMDNXKGSA-N -2 0 465.314 3.677 50 10 JHCARL Cc1ccc(C(=O)[O-])cc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)o1 ZINC000003463027 194330798 /nfs/dbraw/zinc/33/07/98/194330798.db2.gz VLHPEUNBQPFLRF-WOJGMQOQSA-N -2 0 450.447 3.924 50 10 JHCARL Cc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000009934521 195027278 /nfs/dbraw/zinc/02/72/78/195027278.db2.gz MQWKFSJIFRGAPT-AWNIVKPZSA-N -2 0 465.314 3.597 50 10 JHCARL O=C([O-])c1ccc(-n2cccc2/C=C2\C(=O)[N-]C(=S)N(c3ccccc3Cl)C2=O)cc1 ZINC000012469692 526358885 /nfs/dbraw/zinc/35/88/85/526358885.db2.gz ATHKJFKGNNGDIQ-FOWTUZBSSA-N -2 0 451.891 3.660 50 10 JHCARL Cc1ccc(-c2ccc(/C=C3\SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000013073909 556274281 /nfs/dbraw/zinc/27/42/81/556274281.db2.gz ZZAWYLGJGWENSC-WPBJZHHJSA-N -2 0 476.488 3.682 50 10 JHCARL COc1cc(-c2c3oc4c(ccc(O)c4[O-])c3nc3c2c(=O)[nH]n3C(C)C)ccc1OCC(=O)[O-] ZINC000085878993 569716280 /nfs/dbraw/zinc/71/62/80/569716280.db2.gz UPHZXQRAYWSQGS-UHFFFAOYSA-N -2 0 479.445 3.755 50 10 biogenic JHCARL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc(Br)c1OCC(=O)[O-] ZINC000016226161 520622947 /nfs/dbraw/zinc/62/29/47/520622947.db2.gz KZQBYMDPCQPMRI-RIYZIHGNSA-N -2 0 489.278 3.818 50 10 JHCARL COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)cc1 ZINC000008738612 524392507 /nfs/dbraw/zinc/39/25/07/524392507.db2.gz UEDHMTNQCCDQTG-AWNIVKPZSA-N -2 0 465.245 3.972 50 10 JHCARL CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000013897525 555644463 /nfs/dbraw/zinc/64/44/63/555644463.db2.gz UZLHAYBLQNCKKG-FMNVXAMXSA-N -2 0 454.504 3.917 50 10 JHCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000008739125 521945721 /nfs/dbraw/zinc/94/57/21/521945721.db2.gz BPJGKTITDIKVDQ-WUXMJOGZSA-N -2 0 462.212 3.578 50 10 JHCARL COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C(C)C)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000022536194 521947324 /nfs/dbraw/zinc/94/73/24/521947324.db2.gz ZSYIUWBELHDKHF-LICLKQGHSA-N -2 0 454.504 3.954 50 10 JHCARL Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cn(CC(=O)[O-])c3ccccc23)C(=O)[N-]C1=S ZINC000002264115 554123809 /nfs/dbraw/zinc/12/38/09/554123809.db2.gz OBMXAQGZCSXHJL-OQLLNIDSSA-N -2 0 453.907 3.519 50 10 JHCARL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000002815764 554362898 /nfs/dbraw/zinc/36/28/98/554362898.db2.gz CYSZFYWXGOXELG-JLATVTFTSA-N -2 0 479.272 3.520 50 10 JHCARL Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)ccc1Br ZINC000008743118 554646058 /nfs/dbraw/zinc/64/60/58/554646058.db2.gz YHBGVJXOXPTNIY-OQLLNIDSSA-N -2 0 459.252 3.728 50 10 JHCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OCC(=O)[O-] ZINC000008770795 554670781 /nfs/dbraw/zinc/67/07/81/554670781.db2.gz VFVZUVBVNJOUAH-VGOFMYFVSA-N -2 0 489.278 3.736 50 10 JHCARL Cc1c(C(=O)CCCCC(=O)c2[n-]n(-c3ccccc3)c(=O)c2C)[n-]n(-c2ccccc2)c1=O ZINC000025580040 556224908 /nfs/dbraw/zinc/22/49/08/556224908.db2.gz CJRHBBWGLZMXCB-HDICACEKSA-N -2 0 458.518 3.763 50 10 JHCARL COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3ccccc3)CC2)cc1 ZINC000032961933 569602548 /nfs/dbraw/zinc/60/25/48/569602548.db2.gz GMDLYCFMFPRVFF-UHFFFAOYSA-N -2 0 467.547 3.521 50 10 JHCARL COc1nccnc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3cccc(Cl)c3)c2=O)cc1 ZINC000095471466 569723559 /nfs/dbraw/zinc/72/35/59/569723559.db2.gz CPBYLMDGISPMTG-UYRXBGFRSA-N -2 0 498.952 3.658 50 10 JHCARL COc1cc([N+](=O)[O-])cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)c1[O-] ZINC000009933365 195025398 /nfs/dbraw/zinc/02/53/98/195025398.db2.gz SMXVBGNKACOZFF-QPEQYQDCSA-N -2 0 478.280 3.743 50 10 JHCARL O=C([O-])COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000002307134 527615335 /nfs/dbraw/zinc/61/53/35/527615335.db2.gz JILXXHWEGPWXHX-LFYBBSHMSA-N -2 0 469.664 3.777 50 10 JHCARL COc1ccccc1N1C(=O)/C(=C/c2ccc(-c3cc(C(=O)[O-])ccc3C)o2)C(=O)[N-]C1=S ZINC000000665794 553741924 /nfs/dbraw/zinc/74/19/24/553741924.db2.gz KKHGOGSOYPFGHS-SFQUDFHCSA-N -2 0 462.483 3.793 50 10 JHCARL COc1ccc(S(=O)(=O)[N-]c2cc(Sc3nc[nH]n3)c([O-])c3ccccc23)cc1[N+](=O)[O-] ZINC000008859981 554756539 /nfs/dbraw/zinc/75/65/39/554756539.db2.gz JMYRQEWPQCOXCV-UHFFFAOYSA-N -2 0 473.492 3.532 50 10 JHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c([O-])c(Br)c3)C2=O)cc1 ZINC000009310927 555086989 /nfs/dbraw/zinc/08/69/89/555086989.db2.gz AYMMVVILNKLIGU-WUXMJOGZSA-N -2 0 480.112 3.892 50 10 JHCARL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000013575793 555514650 /nfs/dbraw/zinc/51/46/50/555514650.db2.gz LDAXIOVWSMNPCE-HYARGMPZSA-N -2 0 476.562 3.921 50 10 JHCARL Cc1cc(C)cc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)c1 ZINC000013810507 555625862 /nfs/dbraw/zinc/62/58/62/555625862.db2.gz POEMYFVDDJBFRF-NSIKDUERSA-N -2 0 463.273 3.944 50 10 JHCARL C[C@@H](Oc1ccc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1)C(=O)[O-] ZINC000015821419 556009911 /nfs/dbraw/zinc/00/99/11/556009911.db2.gz DZPGIJLEHXHLSI-LKBVRNOZSA-N -2 0 459.252 3.808 50 10 JHCARL O=C([O-])c1cccc(COc2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)cc2)c1 ZINC000002966888 194184398 /nfs/dbraw/zinc/18/43/98/194184398.db2.gz KUPOEJRJGMYSJK-CPNJWEJPSA-N -2 0 476.485 3.934 50 10 JHCARL O=C([O-])c1cccc(N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4Cl)o3)C(=O)[N-]C2=S)c1 ZINC000009933355 195025283 /nfs/dbraw/zinc/02/52/83/195025283.db2.gz XSXIBVMWMUCLGT-MHWRWJLKSA-N -3 0 496.884 3.828 50 10 JHCARL O=C([O-])CCC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000002288733 527589100 /nfs/dbraw/zinc/58/91/00/527589100.db2.gz QLQUIBKJMFTJLG-KWZJRMENSA-N -2 0 476.488 3.764 50 10 JHCARL O=C([O-])Cn1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)c(Cl)c3)C2=O)c2ccccc21 ZINC000002825596 554365947 /nfs/dbraw/zinc/36/59/47/554365947.db2.gz VUUAWNGVAMGNSY-VGOFMYFVSA-N -2 0 474.325 3.864 50 10 JHCARL Nc1ccc2c(O)c(N=Nc3ccc4c(O)cc(S(=O)(=O)[O-])cc4c3)c(S(=O)(=O)[O-])cc2c1 ZINC000005010475 554485338 /nfs/dbraw/zinc/48/53/38/554485338.db2.gz ZSHNSNDVNDUHIM-GHVJWSGMSA-N -2 0 489.487 3.895 50 10 in-vitro JHCARL CCOc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000008993778 554854056 /nfs/dbraw/zinc/85/40/56/554854056.db2.gz PWFOEBYNANSLCA-VGOFMYFVSA-N -2 0 495.340 3.687 50 10 JHCARL Cc1ccc(-c2ccc(/C=C3\SC(=S)N([C@@H](CCC(=O)[O-])C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000013073907 556274283 /nfs/dbraw/zinc/27/42/83/556274283.db2.gz ZZAWYLGJGWENSC-LWLPBDFMSA-N -2 0 476.488 3.682 50 10 JHCARL Cc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000027571016 556298186 /nfs/dbraw/zinc/29/81/86/556298186.db2.gz GWRXLKWIIBAVNI-GIDUJCDVSA-N -2 0 450.925 3.732 50 10 JHCARL CCOc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)[N-]C2=S)c1 ZINC000012412351 521381859 /nfs/dbraw/zinc/38/18/59/521381859.db2.gz QHVKBXQRVGAICY-CPNJWEJPSA-N -2 0 462.483 3.875 50 10 JHCARL CCc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000002909023 523962354 /nfs/dbraw/zinc/96/23/54/523962354.db2.gz AWTPJVBCANENNU-VGOFMYFVSA-N -2 0 479.341 3.851 50 10 JHCARL O=C([O-])c1ccc(COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4cccc([N+](=O)[O-])c4)C3=O)cc2)cc1 ZINC000002832987 526369210 /nfs/dbraw/zinc/36/92/10/526369210.db2.gz JVEUYHPSUGQBPP-CIAFOILYSA-N -2 0 487.424 3.538 50 10 JHCARL COc1ccc(N2C(=O)/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)C(=O)[N-]C2=S)c(OC)c1 ZINC000002116506 554053348 /nfs/dbraw/zinc/05/33/48/554053348.db2.gz ANLUMMYYORVGLU-WOJGMQOQSA-N -2 0 492.509 3.802 50 10 JHCARL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000002726970 554313026 /nfs/dbraw/zinc/31/30/26/554313026.db2.gz XXPYSLGMPHJPAU-FYJGNVAPSA-N -2 0 486.480 3.947 50 10 JHCARL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000002980924 554417548 /nfs/dbraw/zinc/41/75/48/554417548.db2.gz YFGQZXSOGHSYEG-RGVLZGJSSA-N -2 0 490.443 3.778 50 10 JHCARL Cc1ccc(-c2ccc(/C=C3/SC(=S)N([C@H](CCC(=O)[O-])C(=O)[O-])C3=O)o2)c([N+](=O)[O-])c1 ZINC000010232909 555657949 /nfs/dbraw/zinc/65/79/49/555657949.db2.gz ZZAWYLGJGWENSC-BPKVKKHESA-N -2 0 476.488 3.682 50 10 JHCARL Cc1c(C(=O)CCCCC(=O)c2[n-]n(-c3ccccc3)c(=O)c2C)[n-]n(-c2ccccc2)c1=O ZINC000100733931 569768090 /nfs/dbraw/zinc/76/80/90/569768090.db2.gz CJRHBBWGLZMXCB-QZTJIDSGSA-N -2 0 458.518 3.763 50 10 JHCARL Cc1c(Cl)cccc1N1C(=O)/C(=C\c2cccn2-c2cccc(C(=O)[O-])c2)C(=O)[N-]C1=S ZINC000101517900 569801308 /nfs/dbraw/zinc/80/13/08/569801308.db2.gz FSVXGZZSDNORQO-ATVHPVEESA-N -2 0 465.918 3.969 50 10 JHCARL COc1nccnc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(C)c(C)c3)c2=O)cc1 ZINC000103989398 569839702 /nfs/dbraw/zinc/83/97/02/569839702.db2.gz YRHFRYOGGFXTKK-KGENOOAVSA-N -2 0 492.561 3.621 50 10 JHCARL CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(C)n(-c3cccc(C(=O)[O-])c3)c2C)C1=O ZINC000009934790 195027565 /nfs/dbraw/zinc/02/75/65/195027565.db2.gz RDEVZFDSJVMGGB-XSFVSMFZSA-N -2 0 473.485 3.857 50 10 JHCARL CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000016115526 520628721 /nfs/dbraw/zinc/62/87/21/520628721.db2.gz WZWHHSADKULTIG-XTCQQWIJSA-N -2 0 458.467 3.748 50 10 JHCARL Cc1[n-]n(-c2ccc(I)cc2)c(=O)c1C=Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000016160788 520895286 /nfs/dbraw/zinc/89/52/86/520895286.db2.gz FEFSXHZUZWRBAE-ZROIWOOFSA-N -2 0 464.219 3.624 50 10 JHCARL Cc1c(Br)c([O-])c(Br)cc1[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000006142935 525523900 /nfs/dbraw/zinc/52/39/00/525523900.db2.gz XWNBFHRMGNVSMS-UHFFFAOYSA-N -2 0 466.107 3.935 50 10 JHCARL CCOc1cccc(N2C(=O)/C(=C/c3ccc(-c4ccccc4C(=O)[O-])o3)C(=O)[N-]C2=S)c1 ZINC000002930230 554411381 /nfs/dbraw/zinc/41/13/81/554411381.db2.gz BDZJNTCMVXBJJX-CPNJWEJPSA-N -2 0 462.483 3.875 50 10 JHCARL COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)[O-])c4)o3)C2=O)cc1 ZINC000008496711 554600829 /nfs/dbraw/zinc/60/08/29/554600829.db2.gz KOWFRUBMSHYORP-BOPFTXTBSA-N -2 0 466.833 3.546 50 10 JHCARL CCOc1cccc(N2C(=O)/C(=C\c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)[N-]C2=S)c1 ZINC000009066441 554885781 /nfs/dbraw/zinc/88/57/81/554885781.db2.gz QHVKBXQRVGAICY-UYRXBGFRSA-N -2 0 462.483 3.875 50 10 JHCARL Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)ccc1Br ZINC000083294998 569708406 /nfs/dbraw/zinc/70/84/06/569708406.db2.gz YHBGVJXOXPTNIY-DHDCSXOGSA-N -2 0 459.252 3.728 50 10 JHCARL CC(=O)Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccccc1C)C(S(=O)(=O)[O-])=C2 ZINC000100048473 569751897 /nfs/dbraw/zinc/75/18/97/569751897.db2.gz MWQZCIAZVZWFDV-QURGRASLSA-N -2 0 479.492 3.721 50 10 JHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccc(C(=O)[O-])cc4)cc3)C2=O)cc1 ZINC000002947177 194176250 /nfs/dbraw/zinc/17/62/50/194176250.db2.gz IDLSUAUKYHUEON-HYARGMPZSA-N -2 0 456.454 3.939 50 10 JHCARL Cc1[n-]n(-c2ccccc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000016362857 520897026 /nfs/dbraw/zinc/89/70/26/520897026.db2.gz OGJNPHQIUCRGAG-QGOAFFKASA-N -2 0 453.549 3.971 50 10 JHCARL CCOc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000013897529 555644571 /nfs/dbraw/zinc/64/45/71/555644571.db2.gz UZLHAYBLQNCKKG-RQNDZEIBSA-N -2 0 454.504 3.917 50 10 JHCARL COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000027522775 556287091 /nfs/dbraw/zinc/28/70/91/556287091.db2.gz GMMKRDTVGAOLBH-GZTJUZNOSA-N -2 0 452.463 3.963 50 10 JHCARL CCc1nnc([N-]S(=O)(=O)c2ccc(N=Cc3c(C)[n-]n(-c4ccc(C)cc4)c3=O)cc2)s1 ZINC000100500358 569762704 /nfs/dbraw/zinc/76/27/04/569762704.db2.gz HMJJIRDDIXEIIN-UYRXBGFRSA-N -2 0 482.591 3.928 50 10 JHCARL COc1nccnc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[n-]n(-c3ccc(Cl)cc3)c2=O)cc1 ZINC000100502164 569762907 /nfs/dbraw/zinc/76/29/07/569762907.db2.gz FHSHGNKINYMHBC-UYRXBGFRSA-N -2 0 498.952 3.658 50 10 JHCARL COc1ccc(N2C(=O)C(=Cc3cccn3-c3cccc(C(=O)[O-])c3)C(=O)[N-]C2=S)c(OC)c1 ZINC000033333161 524387160 /nfs/dbraw/zinc/38/71/60/524387160.db2.gz ZOPCTLHQWWISFK-PDGQHHTCSA-N -2 0 477.498 3.864 50 10 JHCARL COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cccc(C(=O)[O-])c4C)c3C)C(=O)[N-]C2=S)cc1 ZINC000002053892 554012406 /nfs/dbraw/zinc/01/24/06/554012406.db2.gz GWBYODUAGHKVDL-FYJGNVAPSA-N -2 0 489.553 3.941 50 10 JHCARL COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(C(=O)[O-])ccc4C)c3C)C(=O)[N-]C2=S)cc1 ZINC000002099505 554042051 /nfs/dbraw/zinc/04/20/51/554042051.db2.gz BXCNKCATQZAMPJ-CIAFOILYSA-N -2 0 489.553 3.941 50 10 JHCARL O=C([O-])COc1c(Cl)cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000008742559 554645165 /nfs/dbraw/zinc/64/51/65/554645165.db2.gz JILXXHWEGPWXHX-XGICHPGQSA-N -2 0 469.664 3.981 50 10 JHCARL COc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3cccc(C(=O)[O-])c3C)c2C)C(=O)[N-]C1=S ZINC000009264450 555039640 /nfs/dbraw/zinc/03/96/40/555039640.db2.gz BLALVMDCWCIMBD-CPNJWEJPSA-N -2 0 489.553 3.941 50 10 JHCARL O=C([O-])c1ccc(-c2ccc(/C=C3\C(=O)[N-]N(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000027548719 556295571 /nfs/dbraw/zinc/29/55/71/556295571.db2.gz AAKAENXSDQJSQC-GZTJUZNOSA-N -2 0 453.248 3.869 50 10 JHCARL COc1ccc(N2CCN(c3ccc([N-]S(=O)(=O)c4cccs4)cc3C(=O)[O-])CC2)cc1 ZINC000032961655 556578420 /nfs/dbraw/zinc/57/84/20/556578420.db2.gz TXBQGILVVXDLHC-UHFFFAOYSA-N -2 0 473.576 3.582 50 10 JHCARL O=C([O-])COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000009933362 195025306 /nfs/dbraw/zinc/02/53/06/195025306.db2.gz NSQXHUMHTBXBGY-DHDCSXOGSA-N -2 0 461.293 3.584 50 10 JHCARL COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000001202206 521963572 /nfs/dbraw/zinc/96/35/72/521963572.db2.gz BAEWVRCZPNAXDJ-DEDYPNTBSA-N -2 0 488.521 3.804 50 10 JHCARL Cc1c(Cl)cccc1N1C(=O)/C(=C/c2cccn2-c2cccc(C(=O)[O-])c2)C(=O)[N-]C1=S ZINC000008451758 554597824 /nfs/dbraw/zinc/59/78/24/554597824.db2.gz FSVXGZZSDNORQO-SFQUDFHCSA-N -2 0 465.918 3.969 50 10 JHCARL CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C2=O)cc1 ZINC000013800584 555621145 /nfs/dbraw/zinc/62/11/45/555621145.db2.gz KNWFHMPOBOUQKH-VGOFMYFVSA-N -2 0 463.273 3.890 50 10 JHCARL COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3cccc(F)c3)CC2)cc1 ZINC000032961941 569602568 /nfs/dbraw/zinc/60/25/68/569602568.db2.gz KXEMBHOWTTTXSG-UHFFFAOYSA-N -2 0 485.537 3.660 50 10 JHCARL O=C([O-])COc1ccccc1[C@@H]1CC(=O)Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096114737 569733880 /nfs/dbraw/zinc/73/38/80/569733880.db2.gz BZLGGQNSJHEPJK-HNNXBMFYSA-N -2 0 474.421 3.776 50 10 biogenic JHCARL O=C([O-])c1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096116226 569735181 /nfs/dbraw/zinc/73/51/81/569735181.db2.gz COKHQSBELXEBTA-AWEZNQCLSA-N -2 0 460.394 3.716 50 10 biogenic JHCARL CCOc1ccc(N2C(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)[N-]C2=S)cc1 ZINC000009311952 194685527 /nfs/dbraw/zinc/68/55/27/194685527.db2.gz PWFOEBYNANSLCA-AUWJEWJLSA-N -2 0 495.340 3.687 50 10 JHCARL Cc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(Cl)c(C(=O)[O-])c1 ZINC000012628976 195061254 /nfs/dbraw/zinc/06/12/54/195061254.db2.gz CMBQMAIAEQZARQ-NVMNQCDNSA-N -2 0 467.865 3.701 50 10 JHCARL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)ccc1OCc1cccc(C(=O)[O-])c1 ZINC000002982477 521961937 /nfs/dbraw/zinc/96/19/37/521961937.db2.gz VERYCEHXQCUFNI-LDADJPATSA-N -2 0 490.443 3.778 50 10 JHCARL O=C([O-])CCC[C@H](C(=O)[O-])N1C(=O)/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3)o2)SC1=S ZINC000002288732 554134043 /nfs/dbraw/zinc/13/40/43/554134043.db2.gz QLQUIBKJMFTJLG-DWKHYPNZSA-N -2 0 476.488 3.764 50 10 JHCARL O=C([O-])c1cccc(COc2cccc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4)C3=O)c2)c1 ZINC000009310767 555086813 /nfs/dbraw/zinc/08/68/13/555086813.db2.gz UNXBURJFSIEEJL-KGENOOAVSA-N -2 0 458.495 3.795 50 10 JHCARL Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000100929737 569776325 /nfs/dbraw/zinc/77/63/25/569776325.db2.gz FOKRFVSDQSWXCD-UYRXBGFRSA-N -2 0 453.549 3.971 50 10 JHCARL O=C([O-])c1ccc(N2C(=O)CC(N3C(=O)C(=Cc4ccc(Cl)cc4)SC3=S)=C2[O-])cc1 ZINC000002446977 194161195 /nfs/dbraw/zinc/16/11/95/194161195.db2.gz SRMDTIIGNZBGNS-AVIKPIRVSA-N -2 0 472.931 3.572 50 10 JHCARL Cc1c(C(=O)[O-])cccc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)o1 ZINC000002972430 194189416 /nfs/dbraw/zinc/18/94/16/194189416.db2.gz GNHSGEPAOHQVRY-LFIBNONCSA-N -2 0 450.447 3.924 50 10 JHCARL COC(=O)C[C@H](c1ccc(C(=O)[O-])cc1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221029 129994186 /nfs/dbraw/zinc/99/41/86/129994186.db2.gz IUMKGBMLEODNNZ-MRXNPFEDSA-N -2 0 476.437 3.970 50 10 biogenic JHCARL COc1ccccc1N1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3C)o2)C(=O)[N-]C1=S ZINC000002065756 554019772 /nfs/dbraw/zinc/01/97/72/554019772.db2.gz DQIDRYTUVQVPAV-SFQUDFHCSA-N -2 0 462.483 3.793 50 10 JHCARL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000002815766 554362901 /nfs/dbraw/zinc/36/29/01/554362901.db2.gz CYSZFYWXGOXELG-SRMXYGTFSA-N -2 0 479.272 3.520 50 10 JHCARL COc1cc(S(=O)(=O)[O-])c(C)cc1N=Nc1c(O)ccc2cc(S(=O)(=O)[O-])ccc21 ZINC000100048689 569751948 /nfs/dbraw/zinc/75/19/48/569751948.db2.gz UQWIHFJXDRNUDP-FMQUCBEESA-N -2 0 452.466 3.771 50 10 endogenous,in-man JHCARL O=C([O-])c1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(Br)cc3)C(=O)[N-]C2=S)cc1 ZINC000001101145 194024315 /nfs/dbraw/zinc/02/43/15/194024315.db2.gz IAOOORGJKLHLOD-LDADJPATSA-N -2 0 496.342 3.769 50 10 JHCARL O=C([O-])c1ccccc1-c1ccc(/C=C2/C(=O)[N-]N(c3cccc(Br)c3)C2=O)o1 ZINC000015822089 556010447 /nfs/dbraw/zinc/01/04/47/556010447.db2.gz MDWJKALCGGIXQQ-BOPFTXTBSA-N -2 0 453.248 3.869 50 10 JHCARL CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000095531971 569725455 /nfs/dbraw/zinc/72/54/55/569725455.db2.gz DNHYNRUPKKVADX-NTUHNPAUSA-N -2 0 476.239 3.968 50 10 JHCARL O=C([O-])COc1ccccc1[C@H]1CC(=O)Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096114738 569733897 /nfs/dbraw/zinc/73/38/97/569733897.db2.gz BZLGGQNSJHEPJK-OAHLLOKOSA-N -2 0 474.421 3.776 50 10 biogenic JHCARL COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C(F)(F)F)ccc3Cl)C2=O)cc1C(=O)[O-] ZINC000002962907 194183023 /nfs/dbraw/zinc/18/30/23/194183023.db2.gz SNOBFEFWJDTWBN-KPKJPENVSA-N -2 0 468.771 3.732 50 10 JHCARL Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccccc1C(=O)[O-] ZINC000002990613 194196431 /nfs/dbraw/zinc/19/64/31/194196431.db2.gz LNANDHMVIZYOMW-XDHOZWIPSA-N -2 0 463.490 3.763 50 10 JHCARL O=C([O-])COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3Cl)C2=O)cc1Cl ZINC000002978435 554415979 /nfs/dbraw/zinc/41/59/79/554415979.db2.gz YABYFDRDESRJQJ-VZUCSPMQSA-N -2 0 469.664 3.777 50 10 JHCARL Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4cccc(C(=O)[O-])c4)cc3)C2=O)cc1 ZINC000006798453 554557922 /nfs/dbraw/zinc/55/79/22/554557922.db2.gz PWKYVPCKDRTFIO-HMAPJEAMSA-N -2 0 456.454 3.939 50 10 JHCARL COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000012419359 521945256 /nfs/dbraw/zinc/94/52/56/521945256.db2.gz PKQKELHNWBQZMZ-JAIQZWGSSA-N -2 0 490.443 3.778 50 10 JHCARL COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)ccc1OCc1ccc(C(=O)[O-])cc1 ZINC000002309015 554142899 /nfs/dbraw/zinc/14/28/99/554142899.db2.gz PKQKELHNWBQZMZ-RGVLZGJSSA-N -2 0 490.443 3.778 50 10 JHCARL COc1ccc(N2C(=O)/C(=C\c3ccccc3OCc3ccc(C(=O)[O-])cc3)C(=O)[N-]C2=S)cc1 ZINC000009323941 555097056 /nfs/dbraw/zinc/09/70/56/555097056.db2.gz JACYDGHOAFGDPQ-STZFKDTASA-N -2 0 488.521 3.804 50 10 JHCARL Nc1ccc(S(=O)(=O)[O-])c2c1C(=O)C(=NNc1cc3ccc(S(=O)(=O)[O-])cc3cc1O)C=C2 ZINC000025694233 556230512 /nfs/dbraw/zinc/23/05/12/556230512.db2.gz BODZEJUTMYUNEO-FCQUAONHSA-N -2 0 489.487 3.895 50 10 JHCARL Cc1c(C(=O)CCCCC(=O)c2[n-]n(-c3ccccc3)c(=O)c2C)[n-]n(-c2ccccc2)c1=O ZINC000100733933 569768120 /nfs/dbraw/zinc/76/81/20/569768120.db2.gz CJRHBBWGLZMXCB-ROUUACIJSA-N -2 0 458.518 3.763 50 10 JHCARL CC(=O)Nc1cc(S(=O)(=O)[O-])cc2c1C(=O)C(=NNc1ccccc1C)C(S(=O)(=O)[O-])=C2 ZINC000257347615 570152156 /nfs/dbraw/zinc/15/21/56/570152156.db2.gz MWQZCIAZVZWFDV-UHFFFAOYSA-N -2 0 479.492 3.721 50 10 JHCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3nc4ccccc4s3)o2)SC1=S ZINC000002441175 194161211 /nfs/dbraw/zinc/16/12/11/194161211.db2.gz ZUTDAWTWLZTAEP-ODYDIQAQSA-N -2 0 460.514 3.685 50 10 JHCARL O=C1c2c(O)cc(S(=O)(=O)[O-])cc2C=C(S(=O)(=O)[O-])C1=NNc1cc(Cl)ccc1O ZINC000004261852 194386792 /nfs/dbraw/zinc/38/67/92/194386792.db2.gz KBLPVLOHGYMDQP-VHEBQXMUSA-N -2 0 474.856 3.519 50 10 JHCARL Cc1c(C)c([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc(S(=O)(=O)c2ccccc2)c1[O-] ZINC000008846626 554745541 /nfs/dbraw/zinc/74/55/41/554745541.db2.gz MFCAAIAHBUUNIP-UHFFFAOYSA-N -2 0 462.505 3.551 50 10 JHCARL O=C([O-])c1ccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000008872516 554768970 /nfs/dbraw/zinc/76/89/70/554768970.db2.gz WWIAMJLCDVVSRD-BOPFTXTBSA-N -2 0 453.248 3.869 50 10 JHCARL CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2ccc(OCc3ccc(C(=O)[O-])o3)c(OC)c2)C1=O ZINC000010059457 555610037 /nfs/dbraw/zinc/61/00/37/555610037.db2.gz FVPNAQFFNBLAIO-LDADJPATSA-N -2 0 490.468 3.794 50 10 JHCARL O=C([O-])C[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC1=S ZINC000010232790 555657421 /nfs/dbraw/zinc/65/74/21/555657421.db2.gz PMVWQSDURRWRQX-JVXNRYDGSA-N -2 0 482.879 3.637 50 10 JHCARL Cc1[n-]n(-c2ccc(F)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000095471485 569723538 /nfs/dbraw/zinc/72/35/38/569723538.db2.gz MNPVNADRQNCJAS-FYJGNVAPSA-N -2 0 480.525 3.752 50 10 JHCARL