smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccc(I)c1 ZINC000000910389 193961813 /nfs/dbraw/zinc/96/18/13/193961813.db2.gz UNSNJYNPHNWOBU-NTEUORMPSA-N -1 0 469.076 3.515 50 10 JHCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001086669 194021095 /nfs/dbraw/zinc/02/10/95/194021095.db2.gz HGYCJQWGARZSTJ-UHFFFAOYSA-N -1 0 476.239 3.535 50 10 JHCARM Cc1nn(Cc2ccccc2)c(C)c1NC=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000003004971 194200392 /nfs/dbraw/zinc/20/03/92/194200392.db2.gz UBRZRBPJKZSFBA-XDHOZWIPSA-N -1 0 494.349 3.890 50 10 JHCARM Cc1cccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C2=O)c1 ZINC000008451835 194451330 /nfs/dbraw/zinc/45/13/30/194451330.db2.gz OZQHMRMQRYSEKF-UDWIEESQSA-N -1 0 459.458 3.793 50 10 JHCARM Cc1ccc(NC(=O)COc2ccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)cc2)cc1C ZINC000009310416 194683351 /nfs/dbraw/zinc/68/33/51/194683351.db2.gz URUZMGUDFLTHJC-VCHYOVAHSA-N -1 0 456.545 3.607 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc(I)c1OC ZINC000033288593 520629067 /nfs/dbraw/zinc/62/90/67/520629067.db2.gz SAGMYWYHGZJOKZ-VGOFMYFVSA-N -1 0 498.704 3.813 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OC ZINC000015012308 521945359 /nfs/dbraw/zinc/94/53/59/521945359.db2.gz HYYBKBRWIRCOAJ-NVNXTCNLSA-N -1 0 459.296 3.750 50 10 JHCARM CCc1nc2sc([C@H](c3ccc([N+](=O)[O-])cc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854968 522536954 /nfs/dbraw/zinc/53/69/54/522536954.db2.gz HQUMPICVTGXLKW-NRFANRHFSA-N -1 0 494.577 3.887 50 10 JHCARM COc1ccc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc1Br ZINC000016667391 523409276 /nfs/dbraw/zinc/40/92/76/523409276.db2.gz QYEQYTVVHHSEEA-JYRVWZFOSA-N -1 0 499.102 3.524 50 10 JHCARM COc1ccc(N2CCN(c3nc4ccccc4nc3[N-]S(=O)(=O)c3ccccc3)CC2)cc1 ZINC000008671598 524436902 /nfs/dbraw/zinc/43/69/02/524436902.db2.gz PROGPZHETJREQH-UHFFFAOYSA-N -1 0 475.574 3.766 50 10 aggregator JHCARM Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c1 ZINC000006155123 525002753 /nfs/dbraw/zinc/00/27/53/525002753.db2.gz WYPWYZYPZDGLGE-KRWDZBQOSA-N -1 0 477.432 3.807 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccn1-c1ccc(O)cc1 ZINC000016156659 527047813 /nfs/dbraw/zinc/04/78/13/527047813.db2.gz HPJAQMGMXAAKHA-LDADJPATSA-N -1 0 452.264 3.612 50 10 JHCARM O=C1[N-]C(=S)N(c2ccc(I)cc2)C(=O)C1=CC=CNc1ccccc1 ZINC000012437271 527056099 /nfs/dbraw/zinc/05/60/99/527056099.db2.gz FITMVKUFQVJOBE-SZMZPSPYSA-N -1 0 475.311 3.591 50 10 JHCARM COc1cccc(N2C(=O)C(=Cc3cn(CC(=O)N4CCCC4)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000000634770 553720653 /nfs/dbraw/zinc/72/06/53/553720653.db2.gz FTQTWTIFUZPEDJ-FYJGNVAPSA-N -1 0 488.569 3.944 50 10 JHCARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccn1-c1ccc([N+](=O)[O-])cc1 ZINC000001150174 553916751 /nfs/dbraw/zinc/91/67/51/553916751.db2.gz BNVPZDYRCVHHOZ-PDGQHHTCSA-N -1 0 453.252 3.609 50 10 JHCARM COc1ccc(Cl)cc1/C=C1\C(=O)[N-]C(=S)N(c2ccc(Br)cc2)C1=O ZINC000001184093 553929999 /nfs/dbraw/zinc/92/99/99/553929999.db2.gz HJWVQHGISXYESW-NTEUORMPSA-N -1 0 451.729 3.942 50 10 JHCARM CCC(=O)NCCc1c(/C=C2/C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)[nH]c2ccccc21 ZINC000002104409 554045234 /nfs/dbraw/zinc/04/52/34/554045234.db2.gz YQSNOISSIMPZFK-RGEXLXHISA-N -1 0 474.586 3.685 50 10 biogenic JHCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=CNCCc1c[nH]c2ccccc12 ZINC000002792962 554348595 /nfs/dbraw/zinc/34/85/95/554348595.db2.gz VGPDYRJTNNVDGZ-SDNWHVSQSA-N -1 0 459.358 3.939 50 10 JHCARM CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1 ZINC000008819105 554703829 /nfs/dbraw/zinc/70/38/29/554703829.db2.gz CIADXBGIKGJGFF-MFOYZWKCSA-N -1 0 459.505 3.539 50 10 JHCARM CCOc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000008871929 554767899 /nfs/dbraw/zinc/76/78/99/554767899.db2.gz UEKRIDQPWNLRDS-GOSISDBHSA-N -1 0 489.468 3.758 50 10 JHCARM COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]N(c4cccc(Br)c4)C3=O)o2)cc1 ZINC000008872514 554768987 /nfs/dbraw/zinc/76/89/87/554768987.db2.gz DRNACUXJUVDDEK-LDADJPATSA-N -1 0 467.275 3.957 50 10 JHCARM COc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000008983807 554847915 /nfs/dbraw/zinc/84/79/15/554847915.db2.gz WNHDGZPNFBXZAI-CJLVFECKSA-N -1 0 475.457 3.523 50 10 JHCARM COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(F)cc4)C3=O)o2)cc1 ZINC000009311641 555088108 /nfs/dbraw/zinc/08/81/08/555088108.db2.gz OKQUEXKXUKMQMU-LDADJPATSA-N -1 0 450.447 3.704 50 10 JHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)c(C)c3)C2=O)cc1I ZINC000009322216 555095970 /nfs/dbraw/zinc/09/59/70/555095970.db2.gz HNENOPHBWBKGFO-OQLLNIDSSA-N -1 0 492.338 3.748 50 10 JHCARM COc1ccc(CCN2C(=O)[N-]C(=O)/C(=C/c3cc(C)n(-c4ccc(F)cc4)c3C)C2=O)cc1OC ZINC000009424089 555188682 /nfs/dbraw/zinc/18/86/82/555188682.db2.gz PNVQLAJOFPYJLS-JCMHNJIXSA-N -1 0 491.519 3.955 50 10 JHCARM Cc1cccc(OCCOCCOc2cccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)c2)c1 ZINC000009762225 555487444 /nfs/dbraw/zinc/48/74/44/555487444.db2.gz POPFBKVCVMDOCJ-NCELDCMTSA-N -1 0 458.514 3.931 50 10 JHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCCOc1ccccc1[C@H](C)CC ZINC000009762581 555487732 /nfs/dbraw/zinc/48/77/32/555487732.db2.gz IMGFXCKLQZCZOV-MRXNPFEDSA-N -1 0 452.507 3.806 50 10 JHCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(OC)c1OC ZINC000013765284 555612854 /nfs/dbraw/zinc/61/28/54/555612854.db2.gz WQZKUAVQZUIPID-UVTDQMKNSA-N -1 0 461.268 3.982 50 10 JHCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1O ZINC000013801468 555621818 /nfs/dbraw/zinc/62/18/18/555621818.db2.gz MPQAXTDVXZRLCA-LFYBBSHMSA-N -1 0 451.660 3.688 50 10 JHCARM CN(C)c1ccc(-n2cccc2/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000015823097 556011404 /nfs/dbraw/zinc/01/14/04/556011404.db2.gz FRRIDELYYITOOI-XSFVSMFZSA-N -1 0 479.334 3.972 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1 ZINC000027531831 556292511 /nfs/dbraw/zinc/29/25/11/556292511.db2.gz JPCKPSBXDYZWCE-XDHOZWIPSA-N -1 0 498.944 3.886 50 10 JHCARM O=C1/C(=C\c2ccccn2)SC(=S)N1c1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000008648179 562948483 /nfs/dbraw/zinc/94/84/83/562948483.db2.gz MDEPIOBYOCMBPW-RVDMUPIBSA-N -1 0 460.587 3.745 50 10 JHCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1O ZINC000096115811 569734851 /nfs/dbraw/zinc/73/48/51/569734851.db2.gz UNZNEYCPXFEEGD-CYBMUJFWSA-N -1 0 462.410 3.732 50 10 biogenic JHCARM O=C1C[C@@H](c2ccccc2[N+](=O)[O-])c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221263 569738797 /nfs/dbraw/zinc/73/87/97/569738797.db2.gz DTJASHIVIOOMEP-LBPRGKRZSA-N -1 0 477.381 3.632 50 10 biogenic JHCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(I)cc1 ZINC000101350852 569794014 /nfs/dbraw/zinc/79/40/14/569794014.db2.gz DXTBZEYXURKTIA-NTEUORMPSA-N -1 0 467.650 3.523 50 10 JHCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(N2CCCC2)c(F)c1 ZINC000001129423 194038270 /nfs/dbraw/zinc/03/82/70/194038270.db2.gz UMENBRUNXFZFRX-MHWRWJLKSA-N -1 0 458.287 3.855 50 10 JHCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc(Br)c1OCc1ccccn1 ZINC000001127383 194037029 /nfs/dbraw/zinc/03/70/29/194037029.db2.gz HUKOROPCJFEUNG-OVCLIPMQSA-N -1 0 495.376 3.718 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)ccc1OC ZINC000001210650 194071114 /nfs/dbraw/zinc/07/11/14/194071114.db2.gz JNRNZJKFXLJVRU-XNTDXEJSSA-N -1 0 459.296 3.831 50 10 JHCARM O=C([O-])[C@@H](Cc1ccccc1)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000001788188 194140641 /nfs/dbraw/zinc/14/06/41/194140641.db2.gz IQVADJFHSOSTEW-PQDJCJPTSA-N -1 0 489.372 3.669 50 10 biogenic,in-vitro JHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 ZINC000002978140 194192049 /nfs/dbraw/zinc/19/20/49/194192049.db2.gz QPMGISFXALTTRS-UHFFFAOYSA-N -1 0 458.898 3.563 50 10 JHCARM COc1c(Br)cc(Br)cc1/C=C1/SC(=S)N(CC(=O)[O-])C1=O ZINC000003044215 194215976 /nfs/dbraw/zinc/21/59/76/194215976.db2.gz PSDNHRCSAGMHME-YCRREMRBSA-N -1 0 467.160 3.506 50 10 JHCARM O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCCO3)cc1)c1cccs1 ZINC000009950789 195033402 /nfs/dbraw/zinc/03/34/02/195033402.db2.gz FKGREFLNJYHMLM-UHFFFAOYSA-N -1 0 466.562 3.511 50 10 JHCARM CCN(CC)c1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1 ZINC000057531395 195350671 /nfs/dbraw/zinc/35/06/71/195350671.db2.gz DWFUVRJOYMTMCO-GJYPPUQNSA-N -1 0 457.543 3.863 50 10 JHCARM CCOC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)c2ccccc21 ZINC000001163053 520918371 /nfs/dbraw/zinc/91/83/71/520918371.db2.gz IHGFMUMGPINTLT-XDHOZWIPSA-N -1 0 463.515 3.885 50 10 JHCARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3ccccc3F)CC2)cc1 ZINC000022627297 524431361 /nfs/dbraw/zinc/43/13/61/524431361.db2.gz LSYBHINBMSWBEH-HXUWFJFHSA-N -1 0 453.543 3.864 50 10 JHCARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4ccccc4)cc3C(=O)[O-])CC2)cc1 ZINC000033253110 524436844 /nfs/dbraw/zinc/43/68/44/524436844.db2.gz ZAFQMZFFAQBVQW-UHFFFAOYSA-N -1 0 467.547 3.521 50 10 JHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)NCc4cccs4)c4ccccc34)C2=O)cc1 ZINC000016266154 524927539 /nfs/dbraw/zinc/92/75/39/524927539.db2.gz XYVCMJKNCLVJJV-XKZIYDEJSA-N -1 0 498.564 3.994 50 10 JHCARM COc1ccc([C@@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCC5)=NN2)c(OC)c1OC ZINC000012388869 525239385 /nfs/dbraw/zinc/23/93/85/525239385.db2.gz XRLVQOUDQJDJBE-INIZCTEOSA-N -1 0 450.491 3.760 50 10 JHCARM N=C1/C(=C\c2cc([N+](=O)[O-])cc(Br)c2[O-])C(=O)N=C2SC(c3ccccc3)=NN21 ZINC000016182875 526838128 /nfs/dbraw/zinc/83/81/28/526838128.db2.gz PCSQDEVKQOCIBM-XYPMFZOPSA-N -1 0 472.280 3.730 50 10 JHCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)C2=O)cc1 ZINC000000666850 553742867 /nfs/dbraw/zinc/74/28/67/553742867.db2.gz GQFPATPIYXTFJO-STZFKDTASA-N -1 0 474.469 3.760 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc(Br)c1OC ZINC000000783623 553780496 /nfs/dbraw/zinc/78/04/96/553780496.db2.gz QMXUWJVQEIQJHV-NTUHNPAUSA-N -1 0 482.128 3.690 50 10 JHCARM COc1ccc(S(=O)(=O)Nc2c(C)cc([O-])c(S(=O)(=O)c3ccc(OC)cc3)c2C)cc1 ZINC000002503817 554230357 /nfs/dbraw/zinc/23/03/57/554230357.db2.gz UIHNGICSNZTTDF-UHFFFAOYSA-N -1 0 477.560 3.660 50 10 JHCARM CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cc1OC ZINC000002810659 554360177 /nfs/dbraw/zinc/36/01/77/554360177.db2.gz YCOAVJAVZGIORW-VGOFMYFVSA-N -1 0 479.327 3.827 50 10 JHCARM COc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC(=O)Nc1ccc(C)c(C)c1 ZINC000002827489 554367019 /nfs/dbraw/zinc/36/70/19/554367019.db2.gz TWZVFHIQHPMEBF-VXLYETTFSA-N -1 0 486.571 3.615 50 10 JHCARM Cc1ccc(NC(=O)COc2cccc(/C=C3/SC(=S)N(CC(=O)[O-])C3=O)c2)cc1C ZINC000002830862 554368039 /nfs/dbraw/zinc/36/80/39/554368039.db2.gz JXSNWKIGHUVEIP-VCHYOVAHSA-N -1 0 456.545 3.607 50 10 JHCARM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000006576911 554552029 /nfs/dbraw/zinc/55/20/29/554552029.db2.gz JAFDXWVQNKUNSI-DNVJHFABSA-N -1 0 457.486 3.502 50 10 JHCARM COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)c1 ZINC000008819182 554703806 /nfs/dbraw/zinc/70/38/06/554703806.db2.gz UCEWAUISAFQYHL-WQRHYEAKSA-N -1 0 473.532 3.929 50 10 JHCARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)c(Br)c(Br)c1O ZINC000009296616 555073470 /nfs/dbraw/zinc/07/34/70/555073470.db2.gz LMNXQDKRQCXSLB-XBXARRHUSA-N -1 0 497.186 3.602 50 10 JHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCCOc1ccccc1[C@@H](C)CC ZINC000009762583 555487712 /nfs/dbraw/zinc/48/77/12/555487712.db2.gz IMGFXCKLQZCZOV-INIZCTEOSA-N -1 0 452.507 3.806 50 10 JHCARM Cc1cccc(OCCOCCOc2cccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)c2)c1 ZINC000013896120 555643337 /nfs/dbraw/zinc/64/33/37/555643337.db2.gz POPFBKVCVMDOCJ-PLRJNAJWSA-N -1 0 458.514 3.931 50 10 JHCARM COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]C(=S)N(c4ccc(OC)cc4)C3=O)o2)c(C)c1 ZINC000012364146 555959189 /nfs/dbraw/zinc/95/91/89/555959189.db2.gz XLZLOGDKCQSKLN-DEDYPNTBSA-N -1 0 476.510 3.882 50 10 JHCARM CCc1nc2sc([C@H](c3cccc(OC)c3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854986 555962546 /nfs/dbraw/zinc/96/25/46/555962546.db2.gz NLGZHUNJLNPZEU-QFIPXVFZSA-N -1 0 479.606 3.988 50 10 JHCARM COc1cc([C@@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCC5)=NN2)cc(OC)c1OC ZINC000012391814 555975103 /nfs/dbraw/zinc/97/51/03/555975103.db2.gz GYRCGZLJXKBDSV-INIZCTEOSA-N -1 0 450.491 3.760 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(Br)cc1OC ZINC000015745847 555983974 /nfs/dbraw/zinc/98/39/74/555983974.db2.gz WDDQBFQMBHLELE-OQLLNIDSSA-N -1 0 459.296 3.831 50 10 JHCARM COc1ccc(OCCOc2ccccc2/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1 ZINC000015800700 556009085 /nfs/dbraw/zinc/00/90/85/556009085.db2.gz SMLJVMPZHOSPIF-XLNRJJMWSA-N -1 0 458.470 3.819 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Cl)c3C)C2=O)cc(Br)c1O ZINC000015837500 556020904 /nfs/dbraw/zinc/02/09/04/556020904.db2.gz NXXBWLIQRDACFM-IZZDOVSWSA-N -1 0 465.687 3.792 50 10 JHCARM Cc1cccc(OCCOCCOc2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2)c1 ZINC000027531688 556292046 /nfs/dbraw/zinc/29/20/46/556292046.db2.gz SAPNHCNADAKQAO-NCELDCMTSA-N -1 0 458.514 3.931 50 10 JHCARM COc1ccc(N2CCN(c3ccc(NC(=O)COc4ccccc4)c(C(=O)[O-])c3)CC2)cc1 ZINC000064590335 569621467 /nfs/dbraw/zinc/62/14/67/569621467.db2.gz WQCFJAARJNPAFC-UHFFFAOYSA-N -1 0 461.518 3.738 50 10 JHCARM O=S(=O)([N-]c1ccc(Oc2nc3ccccc3n3cnnc23)cc1)c1cccc2nsnc21 ZINC000035527531 569699330 /nfs/dbraw/zinc/69/93/30/569699330.db2.gz UCIUDCPIXROPPK-UHFFFAOYSA-N -1 0 475.515 3.875 50 10 JHCARM COc1ccc(OC)c([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096222682 569739572 /nfs/dbraw/zinc/73/95/72/569739572.db2.gz PAAQPNJUHRLXIX-AWEZNQCLSA-N -1 0 492.436 3.741 50 10 biogenic JHCARM COc1cc(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c1OC ZINC000001213601 194072026 /nfs/dbraw/zinc/07/20/26/194072026.db2.gz XNISKFVBKHLKLJ-RIYZIHGNSA-N -1 0 465.687 3.786 50 10 JHCARM CCOC(=O)[C@@H]1CCCN(c2cc(NCCC(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000004128386 194380847 /nfs/dbraw/zinc/38/08/47/194380847.db2.gz YGRUYJMHAMMXRP-CQSZACIVSA-N -1 0 463.490 3.705 50 10 JHCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc(I)c1O ZINC000016156628 520622894 /nfs/dbraw/zinc/62/28/94/520622894.db2.gz GRWVCSCYMBUFDZ-MLPAPPSSSA-N -1 0 484.677 3.510 50 10 JHCARM CCOC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000001186694 520917755 /nfs/dbraw/zinc/91/77/55/520917755.db2.gz YHBCJIZJUPRLDL-ZDLGFXPLSA-N -1 0 496.317 3.633 50 10 JHCARM CCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CCN(C)CC3)c2=O)cc1 ZINC000020436459 521524989 /nfs/dbraw/zinc/52/49/89/521524989.db2.gz JWGDLGZRBPLFBT-UHFFFAOYSA-N -1 0 452.507 3.523 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc(Br)c1O ZINC000012382978 521946691 /nfs/dbraw/zinc/94/66/91/521946691.db2.gz FSYYVOVPXPQWEL-NVNXTCNLSA-N -1 0 459.296 3.953 50 10 JHCARM CCc1nc2sc([C@@H](c3cccc(OC)c3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854988 522536277 /nfs/dbraw/zinc/53/62/77/522536277.db2.gz NLGZHUNJLNPZEU-JOCHJYFZSA-N -1 0 479.606 3.988 50 10 JHCARM COc1cc(N2CCOCC2)ccc1C=C1C(=O)[N-]C(=S)N(c2ccc(C)c(C)c2)C1=O ZINC000001153021 522636612 /nfs/dbraw/zinc/63/66/12/522636612.db2.gz VEHCUHJNDQTZCK-DEDYPNTBSA-N -1 0 451.548 3.820 50 10 JHCARM COc1cc(OC)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1Br ZINC000001186711 522788564 /nfs/dbraw/zinc/78/85/64/522788564.db2.gz ILCYDGAVXFTWQA-OVCLIPMQSA-N -1 0 459.296 3.750 50 10 JHCARM COc1ccc([N+](=O)[O-])cc1-c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)o1 ZINC000001186632 525453530 /nfs/dbraw/zinc/45/35/30/525453530.db2.gz DMGQOACPDZCETA-PTNGSMBKSA-N -1 0 467.434 3.834 50 10 JHCARM O=C([O-])c1ccc(N2C(=O)/C(=C3/C(=O)Nc4ccc(Br)cc43)SC2=S)cc1 ZINC000002254842 526373356 /nfs/dbraw/zinc/37/33/56/526373356.db2.gz PBNHKXOFFMEOMP-YPKPFQOOSA-N -1 0 461.318 3.875 50 10 JHCARM O=C([O-])CCCCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2NCc2ccco2)SC1=S ZINC000016730181 527578849 /nfs/dbraw/zinc/57/88/49/527578849.db2.gz VXLQFCCUWRYGDS-LGMDPLHJSA-N -1 0 498.586 3.746 50 10 JHCARM O=C([O-])CN1C(=O)/C(=C2/SC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000033293743 527607889 /nfs/dbraw/zinc/60/78/89/527607889.db2.gz FECOXZWWSSYGKH-FOCLMDBBSA-N -1 0 475.345 3.656 50 10 JHCARM O=C([O-])[C@@H](Cc1ccc(O)c(O)c1)OC(=O)/C=C/c1ccc(O)c2oc(-c3ccc(O)c(O)c3)cc21 ZINC000014690026 527615724 /nfs/dbraw/zinc/61/57/24/527615724.db2.gz GCJWPRRNLSHTRY-VURDRKPISA-N -1 0 492.436 3.880 50 10 biogenic,in-vitro JHCARM O=C([O-])CN1C(=O)/C(=C\c2ccc(Oc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)cc2)SC1=S ZINC000002067837 554020878 /nfs/dbraw/zinc/02/08/78/554020878.db2.gz LZUBLSOEMAVSSH-PJQLUOCWSA-N -1 0 461.433 3.581 50 10 JHCARM COCCn1c(C)cc(/C=C2/C(=O)[N-]C(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c1C ZINC000002174769 554077277 /nfs/dbraw/zinc/07/72/77/554077277.db2.gz WEMREPMWYHASFW-IDUWFGFVSA-N -1 0 452.363 3.889 50 10 JHCARM CCOc1ccc(/C=C2\SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1 ZINC000008819104 554703770 /nfs/dbraw/zinc/70/37/70/554703770.db2.gz WHMFJOXUWBLLAH-MFOYZWKCSA-N -1 0 459.505 3.539 50 10 JHCARM O=C(Oc1ccc(C=C2C(=O)[N-]C(=O)NC2=O)cc1Br)c1cccc2ccccc21 ZINC000008861531 554758758 /nfs/dbraw/zinc/75/87/58/554758758.db2.gz FXGWGELIKFGQPY-UHFFFAOYSA-N -1 0 465.259 3.571 50 10 JHCARM CCCCCCOc1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2)cc1 ZINC000008983682 554847933 /nfs/dbraw/zinc/84/79/33/554847933.db2.gz LFTBUACFUAPTRZ-UHFFFAOYSA-N -1 0 452.507 3.853 50 10 JHCARM CCC(=O)NCCc1c(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)[nH]c2ccccc21 ZINC000009215566 554983212 /nfs/dbraw/zinc/98/32/12/554983212.db2.gz BYJZGBLNIFBACJ-DTQAZKPQSA-N -1 0 464.909 3.556 50 10 JHCARM CCOc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2[nH]c3ccccc3c2CCNC(C)=O)C1=O ZINC000009354325 555118338 /nfs/dbraw/zinc/11/83/38/555118338.db2.gz WUHWLCLRGFJFBJ-JXAWBTAJSA-N -1 0 460.490 3.752 50 10 JHCARM O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000011866662 555842238 /nfs/dbraw/zinc/84/22/38/555842238.db2.gz ODPVNIAPCCUMIR-VIZOYTHASA-N -1 0 494.348 3.903 50 10 JHCARM CCOC(=O)COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1Cl ZINC000022135381 555880826 /nfs/dbraw/zinc/88/08/26/555880826.db2.gz WVWPJZVZBOUTBC-OVCLIPMQSA-N -1 0 477.300 3.910 50 10 JHCARM COc1cc(OC)c([C@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCC5)=NN2)cc1OC ZINC000012321357 555951719 /nfs/dbraw/zinc/95/17/19/555951719.db2.gz LHXIGMMTFURWAD-MRXNPFEDSA-N -1 0 450.491 3.760 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(Br)cc1O ZINC000015799782 556007996 /nfs/dbraw/zinc/00/79/96/556007996.db2.gz WIKJLNKUVWTZFD-YRNVUSSQSA-N -1 0 465.300 3.524 50 10 JHCARM COc1ccc([C@H](c2sc3nc(C)nn3c2[O-])N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000023157319 556025809 /nfs/dbraw/zinc/02/58/09/556025809.db2.gz XZPHOUQNJVXSMD-OAQYLSRUSA-N -1 0 465.579 3.734 50 10 JHCARM COc1cc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1O ZINC000096114261 569733282 /nfs/dbraw/zinc/73/32/82/569733282.db2.gz LLTQUKCCEHHCEL-ZDUSSCGKSA-N -1 0 492.436 3.741 50 10 biogenic JHCARM COC(=O)C[C@H](c1ccccc1OC)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114656 569733593 /nfs/dbraw/zinc/73/35/93/569733593.db2.gz DPULOTDBNBFHFN-CQSZACIVSA-N -1 0 494.452 3.692 50 10 biogenic JHCARM COc1cc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)ccc1O ZINC000096115038 569734037 /nfs/dbraw/zinc/73/40/37/569734037.db2.gz YRMLNHXDZAJKMI-CYBMUJFWSA-N -1 0 462.410 3.732 50 10 biogenic JHCARM COc1ccccc1[C@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221780 569739341 /nfs/dbraw/zinc/73/93/41/569739341.db2.gz FWJNLDYZWOMVMK-CYBMUJFWSA-N -1 0 462.410 3.732 50 10 biogenic JHCARM COc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000001215185 194072771 /nfs/dbraw/zinc/07/27/71/194072771.db2.gz JVIGGADLILQZSW-OVCLIPMQSA-N -1 0 459.296 3.750 50 10 JHCARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3Cl)SC2=S)cc1O ZINC000001778107 194138653 /nfs/dbraw/zinc/13/86/53/194138653.db2.gz DPQVFGKVTKCUBF-CXUHLZMHSA-N -1 0 462.936 3.974 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1O ZINC000001186428 520628222 /nfs/dbraw/zinc/62/82/22/520628222.db2.gz VALUGEYWWHEKIF-NTUHNPAUSA-N -1 0 465.687 3.873 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc(Br)c1O ZINC000016675911 521961996 /nfs/dbraw/zinc/96/19/96/521961996.db2.gz MMMDOHGFEITLLY-LFYBBSHMSA-N -1 0 467.728 3.648 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O ZINC000001198487 521964199 /nfs/dbraw/zinc/96/41/99/521964199.db2.gz NAYZNAGXXKAJFP-WUXMJOGZSA-N -1 0 467.728 3.648 50 10 JHCARM COc1cc(OC)c([N+](=O)[O-])cc1C=C1C(=O)[N-]C(=O)N(c2ccc(Br)cc2)C1=O ZINC000001203774 522836379 /nfs/dbraw/zinc/83/63/79/522836379.db2.gz GCQXWUMOMUZAPF-NTUHNPAUSA-N -1 0 476.239 3.881 50 10 JHCARM Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000004642536 525608268 /nfs/dbraw/zinc/60/82/68/525608268.db2.gz CPRQYMGRWZPKMC-QGZVFWFLSA-N -1 0 459.442 3.668 50 10 JHCARM O=C([O-])c1ccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)cc1 ZINC000012429045 526375630 /nfs/dbraw/zinc/37/56/30/526375630.db2.gz DHZTVENHRUOXFC-YVLHZVERSA-N -1 0 495.369 3.877 50 10 JHCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)cc(I)c1OC ZINC000000993898 553896597 /nfs/dbraw/zinc/89/65/97/553896597.db2.gz LQPKHJQLVXXDMK-ZSOIEALJSA-N -1 0 498.704 3.813 50 10 JHCARM CCC(=O)NCCc1c(C=C2C(=O)[N-]C(=S)N(c3cccc(C)c3)C2=O)[nH]c2ccccc21 ZINC000001264653 553938131 /nfs/dbraw/zinc/93/81/31/553938131.db2.gz GHKSEZBULLTPCW-RGEXLXHISA-N -1 0 460.559 3.788 50 10 JHCARM COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc(NC(C)=O)cc4)c3C)C(=O)[N-]C2=S)cc1 ZINC000002099449 554041975 /nfs/dbraw/zinc/04/19/75/554041975.db2.gz XKYLZPVQSDODCX-UCQKPKSFSA-N -1 0 488.569 3.892 50 10 JHCARM Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c1 ZINC000006269507 554523672 /nfs/dbraw/zinc/52/36/72/554523672.db2.gz VYCZVIUCKXHVQJ-GOSISDBHSA-N -1 0 473.469 3.976 50 10 JHCARM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(C)cc3)C1=O)CCCC2 ZINC000008440462 554591186 /nfs/dbraw/zinc/59/11/86/554591186.db2.gz KXMZOPOWKAKKSV-FOWTUZBSSA-N -1 0 453.520 3.691 50 10 JHCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=Cc3c[nH]c4ccc(Br)cc34)C2=O)cc1OC ZINC000008764713 554665349 /nfs/dbraw/zinc/66/53/49/554665349.db2.gz RWGWOWBKTSABHP-LICLKQGHSA-N -1 0 498.333 3.857 50 10 biogenic JHCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)[O-])C3=O)c(NCC(C)C)nc12 ZINC000009289729 555064139 /nfs/dbraw/zinc/06/41/39/555064139.db2.gz NZCGEJPZZDBKSL-ATVHPVEESA-N -1 0 488.635 3.917 50 10 JHCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)o1 ZINC000022310584 555920076 /nfs/dbraw/zinc/92/00/76/555920076.db2.gz GERGISXKAJVPEX-GZTJUZNOSA-N -1 0 467.434 3.834 50 10 JHCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(C(C)(C)C)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000017027914 556207310 /nfs/dbraw/zinc/20/73/10/556207310.db2.gz LKVHREGGTWHGSE-PDGQHHTCSA-N -1 0 461.474 3.592 50 10 JHCARM CCOc1cc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1O ZINC000096220975 569738606 /nfs/dbraw/zinc/73/86/06/569738606.db2.gz LIZHILMORZLAAM-ZDUSSCGKSA-N -1 0 492.436 3.828 50 10 biogenic JHCARM CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(C)cc2)c1=O ZINC000103790662 569838037 /nfs/dbraw/zinc/83/80/37/569838037.db2.gz JUAQKMVQBFGDJJ-XNTDXEJSSA-N -1 0 471.300 3.653 50 10 JHCARM O=C1[N-]C(=O)C(=Cc2ccc(OCc3cccc4ccccc43)c(Br)c2)C(=O)N1 ZINC000001198539 194068155 /nfs/dbraw/zinc/06/81/55/194068155.db2.gz UIQKKKVLQQDTHI-UHFFFAOYSA-N -1 0 451.276 3.931 50 10 JHCARM COc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1OC ZINC000001220750 194073942 /nfs/dbraw/zinc/07/39/42/194073942.db2.gz ONXMVFWNKQVHLE-OVCLIPMQSA-N -1 0 459.296 3.750 50 10 JHCARM Cc1c(NC=C2C(=O)[N-]C(=O)N(c3c(C)cc(C)cc3C)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000102857540 130327087 /nfs/dbraw/zinc/32/70/87/130327087.db2.gz KEFOEEVQHBMHQG-UYRXBGFRSA-N -1 0 459.506 3.829 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1O ZINC000015836783 520628275 /nfs/dbraw/zinc/62/82/75/520628275.db2.gz QQPBZEDWBSPGTH-RIYZIHGNSA-N -1 0 459.296 3.837 50 10 JHCARM COc1cc(Br)c(/C=C2/C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000016269112 522019699 /nfs/dbraw/zinc/01/96/99/522019699.db2.gz XNVVVXOSEUELLY-NVNXTCNLSA-N -1 0 475.364 3.914 50 10 JHCARM COc1cc(Br)c(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000001160686 522019845 /nfs/dbraw/zinc/01/98/45/522019845.db2.gz XNVVVXOSEUELLY-OVCLIPMQSA-N -1 0 475.364 3.914 50 10 JHCARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4cccc(C)c4)cc3C(=O)[O-])CC2)cc1 ZINC000033253120 524437097 /nfs/dbraw/zinc/43/70/97/524437097.db2.gz IVGMSIAFWKCHDZ-UHFFFAOYSA-N -1 0 481.574 3.829 50 10 JHCARM Cc1cccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000009425672 524751890 /nfs/dbraw/zinc/75/18/90/524751890.db2.gz OCQHFPCJVVGIIH-CJLVFECKSA-N -1 0 459.458 3.822 50 10 JHCARM COc1cccc(N2C(=O)/C(=C\c3c[nH]c4ccc(Br)cc34)C(=O)[N-]C2=S)c1 ZINC000016193656 526138674 /nfs/dbraw/zinc/13/86/74/526138674.db2.gz GARWNXMNKUHORQ-APSNUPSMSA-N -1 0 456.321 3.770 50 10 JHCARM COc1ccc2c(c1)C=C[C@@H]1N2[C@H](C(C)=O)C(=C([O-])c2ccco2)[C@]12C(=O)Nc1ccccc12 ZINC000008964804 554838696 /nfs/dbraw/zinc/83/86/96/554838696.db2.gz ZILJQYFVSJHHBV-ZOJNDGCKSA-N -1 0 454.482 3.850 50 10 biogenic JHCARM COC(=O)COc1c(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Cl ZINC000009311106 555087238 /nfs/dbraw/zinc/08/72/38/555087238.db2.gz SOJAIXMMKDXTKU-VIZOYTHASA-N -1 0 477.300 3.828 50 10 JHCARM CN1C(=O)/C(=C2\SC(=S)N(CCCCCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000013765587 555613132 /nfs/dbraw/zinc/61/31/32/555613132.db2.gz UUZLQXXOXJZVSR-PFONDFGASA-N -1 0 469.382 3.642 50 10 JHCARM Cc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)[N-]N(c2ccccc2)C1=O ZINC000013942162 555652996 /nfs/dbraw/zinc/65/29/96/555652996.db2.gz AMBXZQDBSXUMHQ-LTGZKZEYSA-N -1 0 459.458 3.822 50 10 JHCARM COc1ccc(OCCOc2cccc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c2)cc1 ZINC000015800378 556008678 /nfs/dbraw/zinc/00/86/78/556008678.db2.gz SEQHCEYSCQKGNI-QJOMJCCJSA-N -1 0 458.470 3.819 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOCCOc1cccc(C)c1 ZINC000027531792 556292368 /nfs/dbraw/zinc/29/23/68/556292368.db2.gz CMMIKWBOJCUOBN-HKOYGPOVSA-N -1 0 488.540 3.939 50 10 JHCARM Cc1ccc(-c2nc(/C=C3/SC(=S)N(CCC(=O)[O-])C3=O)n(-c3ccccc3)n2)cc1 ZINC000027562185 556297109 /nfs/dbraw/zinc/29/71/09/556297109.db2.gz ZPZPBRMYBBFIPG-GHRIWEEISA-N -1 0 450.545 3.919 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOCCOc1ccccc1C ZINC000083311776 569708502 /nfs/dbraw/zinc/70/85/02/569708502.db2.gz MTQOFWRBHFYKHT-NKFKGCMQSA-N -1 0 488.540 3.939 50 10 JHCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2ccc3c(c2)OCO3)CC(=O)O1 ZINC000096113933 569733056 /nfs/dbraw/zinc/73/30/56/569733056.db2.gz UTLJGMMEUUYQAS-ZDUSSCGKSA-N -1 0 460.394 3.747 50 10 biogenic JHCARM COc1cc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc(OC)c1O ZINC000096114262 569733223 /nfs/dbraw/zinc/73/32/23/569733223.db2.gz LLTQUKCCEHHCEL-CYBMUJFWSA-N -1 0 492.436 3.741 50 10 biogenic JHCARM COC(=O)C[C@@H](c1ccsc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115205 569734312 /nfs/dbraw/zinc/73/43/12/569734312.db2.gz IVFHUVCBYHVKAA-LBPRGKRZSA-N -1 0 470.455 3.745 50 10 biogenic JHCARM COC(=O)C[C@H](c1ccc(O)c(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096220891 569738385 /nfs/dbraw/zinc/73/83/85/569738385.db2.gz QGJHYCMBMKFGCF-OAHLLOKOSA-N -1 0 478.453 3.986 50 10 biogenic JHCARM CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000096556993 569740848 /nfs/dbraw/zinc/74/08/48/569740848.db2.gz FTDGAKSKBAZMAE-WQRHYEAKSA-N -1 0 468.531 3.926 50 10 JHCARM Cc1cc(/C=C2/C(=O)N(C)C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000097464758 569745060 /nfs/dbraw/zinc/74/50/60/569745060.db2.gz LAJRMSICXGMSIO-STZFKDTASA-N -1 0 459.527 3.966 50 10 JHCARM CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C\c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000100148086 569753887 /nfs/dbraw/zinc/75/38/87/569753887.db2.gz VRROADJLNLGSDT-BOPFTXTBSA-N -1 0 485.905 3.752 50 10 JHCARM CCCCn1c(=O)c(C2=NN(C(C)=O)[C@@H](c3ccc(N(CC)CC)cc3)C2)c([O-])[nH]c1=S ZINC000101456256 569798253 /nfs/dbraw/zinc/79/82/53/569798253.db2.gz LYVTUESBDJZCOJ-LJQANCHMSA-N -1 0 457.600 3.955 50 10 JHCARM Cc1cccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2O)[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])c1 ZINC000229889030 570041772 /nfs/dbraw/zinc/04/17/72/570041772.db2.gz PMFCFDUUWAOEOT-MGQBIDJDSA-N -1 0 495.535 3.698 50 10 JHCARM O=C([O-])CN1C(=O)/C(=C2\SC(=S)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001011313 194002911 /nfs/dbraw/zinc/00/29/11/194002911.db2.gz FECOXZWWSSYGKH-NXVVXOECSA-N -1 0 475.345 3.656 50 10 JHCARM O=C([O-])c1cccc(NC(=O)CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)c1 ZINC000001218447 194073416 /nfs/dbraw/zinc/07/34/16/194073416.db2.gz JTJWJGKEHYEFOA-NVNXTCNLSA-N -1 0 477.361 3.987 50 10 JHCARM CCOc1ccc(/C=C2\SC(=S)N([N-]C(=O)c3ccccc3[N+](=O)[O-])C2=O)cc1OC ZINC000001822755 194146429 /nfs/dbraw/zinc/14/64/29/194146429.db2.gz LYARCKUBPSHRNK-BOPFTXTBSA-N -1 0 459.505 3.548 50 10 JHCARM CCOC(=O)[C@H]1CCCN(c2cc(NCCC(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)C1 ZINC000004128390 194380813 /nfs/dbraw/zinc/38/08/13/194380813.db2.gz YGRUYJMHAMMXRP-AWEZNQCLSA-N -1 0 463.490 3.705 50 10 JHCARM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(OCC)c1 ZINC000009891811 195015456 /nfs/dbraw/zinc/01/54/56/195015456.db2.gz OONLITLEUJFETF-GZTJUZNOSA-N -1 0 459.296 3.913 50 10 JHCARM CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)cc1OC ZINC000001207059 520590820 /nfs/dbraw/zinc/59/08/20/520590820.db2.gz MAAJZRXKZHVBQW-OQLLNIDSSA-N -1 0 459.296 3.831 50 10 JHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc1Br ZINC000016676161 523417194 /nfs/dbraw/zinc/41/71/94/523417194.db2.gz KRAOZZSVCBGNRN-NTUHNPAUSA-N -1 0 451.729 3.942 50 10 JHCARM Cc1cc(F)ccc1S(=O)(=O)Nc1ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c1 ZINC000006155125 525002893 /nfs/dbraw/zinc/00/28/93/525002893.db2.gz WYPWYZYPZDGLGE-QGZVFWFLSA-N -1 0 477.432 3.807 50 10 JHCARM O=C([O-])CCN1C(=O)/C(=C2/C(=O)N(Cc3ccc(Cl)cc3)c3ccccc32)SC1=S ZINC000016700979 527590541 /nfs/dbraw/zinc/59/05/41/527590541.db2.gz XBHGKWUACLKKQC-ZCXUNETKSA-N -1 0 458.948 3.933 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc(Cl)c1O ZINC000000852855 553798787 /nfs/dbraw/zinc/79/87/87/553798787.db2.gz IKHYZFOKDJELFN-LFYBBSHMSA-N -1 0 467.728 3.648 50 10 JHCARM COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4ccc5c(c4)OCO5)c3C)C(=O)[N-]C2=S)cc1 ZINC000002177214 554077556 /nfs/dbraw/zinc/07/75/56/554077556.db2.gz VJNQTNVBIUSCKH-JAIQZWGSSA-N -1 0 475.526 3.663 50 10 JHCARM COc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000002282395 554131788 /nfs/dbraw/zinc/13/17/88/554131788.db2.gz XAHSRQRHECBXHY-HAHDFKILSA-N -1 0 485.496 3.899 50 10 JHCARM O=C1[N-]C(=O)N(c2cccc([N+](=O)[O-])c2)C(=O)C1=Cc1ccccc1OS(=O)(=O)c1ccccc1 ZINC000002827429 554366632 /nfs/dbraw/zinc/36/66/32/554366632.db2.gz HHYKUPZGPDUILC-CPNJWEJPSA-N -1 0 493.453 3.869 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)Nc4ccccc4)c4ccccc34)C2=O)cc1 ZINC000009186012 554958327 /nfs/dbraw/zinc/95/83/27/554958327.db2.gz CBPPRZGPAAIZIS-HAHDFKILSA-N -1 0 494.507 3.955 50 10 JHCARM O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000009444386 555217639 /nfs/dbraw/zinc/21/76/39/555217639.db2.gz YNVKDZQWTKUZSE-NVMNQCDNSA-N -1 0 487.515 3.649 50 10 JHCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000015012832 555854720 /nfs/dbraw/zinc/85/47/20/555854720.db2.gz FBZMPEPPUMNUGQ-GRSHGNNSSA-N -1 0 463.490 3.793 50 10 JHCARM CC(=O)N[C@@H](Oc1ccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1)C(Cl)(Cl)Cl ZINC000015230917 555889579 /nfs/dbraw/zinc/88/95/79/555889579.db2.gz IGIPRIFDZBDJTD-PINLSGDHSA-N -1 0 497.809 3.574 50 10 JHCARM CCc1nc2sc([C@H](c3ccc(OC)cc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854990 555962422 /nfs/dbraw/zinc/96/24/22/555962422.db2.gz AZXGETWXJYWWLC-QFIPXVFZSA-N -1 0 479.606 3.988 50 10 JHCARM COc1ccc(N2CCN(C(=O)c3ccccc3[N-]S(=O)(=O)c3ccc(C)cc3)CC2)cc1 ZINC000015919228 556066695 /nfs/dbraw/zinc/06/66/95/556066695.db2.gz MVOHDMCSUSFIAA-UHFFFAOYSA-N -1 0 465.575 3.767 50 10 JHCARM COc1cc(Br)c(/C=C2/C(=O)[N-]N(c3ccc(C)c(Cl)c3)C2=O)cc1OC ZINC000027501196 556282147 /nfs/dbraw/zinc/28/21/47/556282147.db2.gz FMUDBJNVMTUWJB-MLPAPPSSSA-N -1 0 451.704 3.890 50 10 JHCARM COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3ccc(F)cc3)CC2)cc1 ZINC000032961931 556580003 /nfs/dbraw/zinc/58/00/03/556580003.db2.gz IOQLBUSWHSSAMI-UHFFFAOYSA-N -1 0 485.537 3.660 50 10 JHCARM O=C([O-])c1cc(O)ccc1NC(=O)CCN1C(=O)/C(=C/c2ccc(Cl)cc2)SC1=S ZINC000054360666 569590118 /nfs/dbraw/zinc/59/01/18/569590118.db2.gz AZXOHZIZJJKWOH-SXGWCWSVSA-N -1 0 462.936 3.974 50 10 JHCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2cc3ccccc3[nH]c2=O)CC(=O)O1 ZINC000096115167 569734341 /nfs/dbraw/zinc/73/43/41/569734341.db2.gz YYTPPRPZIOXMJZ-CQSZACIVSA-N -1 0 483.432 3.859 50 10 biogenic JHCARM COc1cccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096220936 569738581 /nfs/dbraw/zinc/73/85/81/569738581.db2.gz WALWEDAADXYCNX-AWEZNQCLSA-N -1 0 462.410 3.732 50 10 biogenic JHCARM COC(=O)c1ccc(C(=O)OC)c(N=C(C)c2c(C)[n-]n(-c3nc4ccccc4s3)c2=O)c1 ZINC000100423124 569760010 /nfs/dbraw/zinc/76/00/10/569760010.db2.gz NQOWHUDMIKHMAR-UNOMPAQXSA-N -1 0 464.503 3.978 50 10 JHCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc(I)c1O ZINC000038176434 569799957 /nfs/dbraw/zinc/79/99/57/569799957.db2.gz FEXGRDNCEPDWCE-SDQBBNPISA-N -1 0 498.273 3.816 50 10 JHCARM Cc1ccc(S(=O)(=O)[N-]N2C(=O)c3ccccc3N[C@@H]2c2cc(Br)ccc2O)cc1 ZINC000001033161 194006203 /nfs/dbraw/zinc/00/62/03/194006203.db2.gz YFNRIKUZOUBFTE-FQEVSTJZSA-N -1 0 488.363 3.923 50 10 JHCARM O=C([N-]N1C(=O)/C(=C/c2ccc(Br)cc2)SC1=S)c1ccccc1[N+](=O)[O-] ZINC000001214720 194072377 /nfs/dbraw/zinc/07/23/77/194072377.db2.gz QUEXFYZBBOPFKA-ZROIWOOFSA-N -1 0 464.322 3.904 50 10 JHCARM Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000001773981 194137663 /nfs/dbraw/zinc/13/76/63/194137663.db2.gz CPRQYMGRWZPKMC-KRWDZBQOSA-N -1 0 459.442 3.668 50 10 JHCARM O=C([O-])CCN1C(=O)/C(=C2\C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S ZINC000001779504 194138713 /nfs/dbraw/zinc/13/87/13/194138713.db2.gz CYMLFEGTSNSAJQ-ISLYRVAYSA-N -1 0 458.948 3.933 50 10 JHCARM O=C([O-])c1cccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)c1 ZINC000002976035 194191002 /nfs/dbraw/zinc/19/10/02/194191002.db2.gz XEAMMCNTRIVHOC-ZDLGFXPLSA-N -1 0 470.528 3.734 50 10 JHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1C ZINC000009891816 195015512 /nfs/dbraw/zinc/01/55/12/195015512.db2.gz LMUBYQFNJOAYPX-HYARGMPZSA-N -1 0 486.528 3.624 50 10 JHCARM CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000009259414 520591536 /nfs/dbraw/zinc/59/15/36/520591536.db2.gz MVVALGSPKWKKGE-OQLLNIDSSA-N -1 0 475.364 3.996 50 10 JHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCCOc1ccc([C@H](C)CC)cc1 ZINC000009425638 520692125 /nfs/dbraw/zinc/69/21/25/520692125.db2.gz NGNYQRIUNFNEHY-MRXNPFEDSA-N -1 0 452.507 3.806 50 10 JHCARM COCCn1c(C)cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c1C ZINC000015836566 522061077 /nfs/dbraw/zinc/06/10/77/522061077.db2.gz ISBIWNOZODGWKT-UVTDQMKNSA-N -1 0 452.363 3.889 50 10 JHCARM COC(=O)c1ccc(Oc2c(=O)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2C(F)(F)F)cc1 ZINC000020358910 522147414 /nfs/dbraw/zinc/14/74/14/522147414.db2.gz NDVGWZVFDWQYTC-UHFFFAOYSA-N -1 0 492.450 3.844 50 10 JHCARM COc1cc(C=C2C(=O)N(c3ccccc3)C(=O)N(c3ccccc3)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000016677489 522311873 /nfs/dbraw/zinc/31/18/73/522311873.db2.gz SJHPMPPOMLPACF-UHFFFAOYSA-N -1 0 459.414 3.892 50 10 JHCARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3cccc(OC)c3)CC2)cc1 ZINC000023157926 524434191 /nfs/dbraw/zinc/43/41/91/524434191.db2.gz CMHPAIFESAKEAP-NRFANRHFSA-N -1 0 465.579 3.734 50 10 JHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(I)o3)C2=O)cc1Cl ZINC000009259956 524927794 /nfs/dbraw/zinc/92/77/94/524927794.db2.gz QIISJHBYLSRNCO-XFFZJAGNSA-N -1 0 456.623 3.512 50 10 JHCARM CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(C)cc2)c1=O ZINC000000688914 553758378 /nfs/dbraw/zinc/75/83/78/553758378.db2.gz JUAQKMVQBFGDJJ-GDNBJRDFSA-N -1 0 471.300 3.653 50 10 JHCARM CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=O)N(c2cc(OC)ccc2OC)C1=O ZINC000002050708 554011153 /nfs/dbraw/zinc/01/11/53/554011153.db2.gz WZGJCXOMHLPWNM-FOWTUZBSSA-N -1 0 463.446 3.869 50 10 JHCARM Cc1cc(/C=C2\C(=O)N(C)C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000002155266 554072032 /nfs/dbraw/zinc/07/20/32/554072032.db2.gz LAJRMSICXGMSIO-KGENOOAVSA-N -1 0 459.527 3.966 50 10 JHCARM Cc1cccc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCCC(=O)[O-])C2=O)c1 ZINC000009185502 554958031 /nfs/dbraw/zinc/95/80/31/554958031.db2.gz GTXNEZAFIYVUMS-LGMDPLHJSA-N -1 0 481.555 3.861 50 10 JHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Br)c3)C2=O)cc1Cl ZINC000009311085 555087264 /nfs/dbraw/zinc/08/72/64/555087264.db2.gz SDMWTRQROZAGOP-NTUHNPAUSA-N -1 0 451.729 3.942 50 10 JHCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C\c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000009465350 555239254 /nfs/dbraw/zinc/23/92/54/555239254.db2.gz AWZQBMVVDXAQRL-WJDWOHSUSA-N -1 0 464.434 3.753 50 10 JHCARM CCCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CCN(C)CC3)c2=O)cc1 ZINC000019924475 555540457 /nfs/dbraw/zinc/54/04/57/555540457.db2.gz UIBUWSHSNNMVSZ-UHFFFAOYSA-N -1 0 466.534 3.914 50 10 JHCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1OCCCOc1ccccc1 ZINC000013893845 555641492 /nfs/dbraw/zinc/64/14/92/555641492.db2.gz YNVDQJFWTMMVJX-XLNRJJMWSA-N -1 0 459.458 3.904 50 10 JHCARM CCOC(=O)C1CCN(c2cc(NCCC(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000020108006 555642535 /nfs/dbraw/zinc/64/25/35/555642535.db2.gz CPSWKELDHAXVMV-UHFFFAOYSA-N -1 0 463.490 3.705 50 10 JHCARM COc1cc(/C=C2/C(=O)N(c3ccccc3)N=C2C)cc(I)c1OCC(=O)[O-] ZINC000013914376 555646389 /nfs/dbraw/zinc/64/63/89/555646389.db2.gz SNCVEVNZCURINY-OVCLIPMQSA-N -1 0 492.269 3.569 50 10 JHCARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3ccc(F)cc3)CC2)cc1 ZINC000023157551 556025769 /nfs/dbraw/zinc/02/57/69/556025769.db2.gz WFMOHMHOLXJVAZ-FQEVSTJZSA-N -1 0 453.543 3.864 50 10 JHCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc(I)c1OC ZINC000027062554 556273507 /nfs/dbraw/zinc/27/35/07/556273507.db2.gz SAGMYWYHGZJOKZ-AUWJEWJLSA-N -1 0 498.704 3.813 50 10 JHCARM COc1ccc(C(=O)Nc2ccc(N3CCN(c4ccc(OC)cc4)CC3)cc2C(=O)[O-])cc1 ZINC000064590234 569621270 /nfs/dbraw/zinc/62/12/70/569621270.db2.gz NXHVJJIEZNINKS-UHFFFAOYSA-N -1 0 461.518 3.981 50 10 biogenic JHCARM COC(=O)C[C@@H](c1ccc(C)o1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115118 569734151 /nfs/dbraw/zinc/73/41/51/569734151.db2.gz ZBCATEASZARQCD-LBPRGKRZSA-N -1 0 468.414 3.584 50 10 biogenic JHCARM O=C1C[C@H](c2ccc(F)cc2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221682 569739111 /nfs/dbraw/zinc/73/91/11/569739111.db2.gz GDWIULRWBOUZOM-CYBMUJFWSA-N -1 0 450.374 3.863 50 10 biogenic JHCARM Nc1cc([N+](=O)[O-])cc2cc(S(=O)(=O)[O-])c(NN=C3C=C([N+](=O)[O-])C=C(Cl)C3=O)c(O)c12 ZINC000257347667 570152163 /nfs/dbraw/zinc/15/21/63/570152163.db2.gz PDMUIYTZNPZMRN-UHFFFAOYSA-N -1 0 483.802 3.965 50 10 JHCARM CCN(CC)c1ccc(C=C2C(=O)[N-]C(=S)N(c3cc(OC)ccc3OC)C2=O)c(O)c1 ZINC000001444034 194122199 /nfs/dbraw/zinc/12/21/99/194122199.db2.gz RJQICGLRFVSXSK-GZTJUZNOSA-N -1 0 455.536 3.927 50 10 JHCARM O=C([O-])c1cc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)ccc1O ZINC000001760706 194135037 /nfs/dbraw/zinc/13/50/37/194135037.db2.gz MVAJHXNWTWGXAG-SXGWCWSVSA-N -1 0 462.936 3.974 50 10 JHCARM O=C([O-])c1ccccc1NC(=O)CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S ZINC000001759607 194135130 /nfs/dbraw/zinc/13/51/30/194135130.db2.gz IKLXSEBNHNTIOI-WQRHYEAKSA-N -1 0 470.528 3.734 50 10 JHCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)cc(I)c1O ZINC000016688271 520622064 /nfs/dbraw/zinc/62/20/64/520622064.db2.gz CQZJGEKVVZJVDT-QPEQYQDCSA-N -1 0 484.677 3.510 50 10 JHCARM CCOC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c2ccccc21 ZINC000001185868 520918906 /nfs/dbraw/zinc/91/89/06/520918906.db2.gz FWIPLUSYZNQPQB-WOJGMQOQSA-N -1 0 496.317 3.633 50 10 JHCARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4ccc(OC)cc4)cc3C(=O)[O-])CC2)cc1 ZINC000033253109 524436504 /nfs/dbraw/zinc/43/65/04/524436504.db2.gz NTDMLTOOFJZTRC-UHFFFAOYSA-N -1 0 497.573 3.529 50 10 JHCARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4ccc(F)cc4)cc3C(=O)[O-])CC2)cc1 ZINC000033253108 524436638 /nfs/dbraw/zinc/43/66/38/524436638.db2.gz IKDKWHRSWMSXEQ-UHFFFAOYSA-N -1 0 485.537 3.660 50 10 JHCARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4cc(F)ccc4C)cc3C(=O)[O-])CC2)cc1 ZINC000033253119 524436738 /nfs/dbraw/zinc/43/67/38/524436738.db2.gz GINJXEKOOMXNHT-UHFFFAOYSA-N -1 0 499.564 3.968 50 10 JHCARM O=C(CCCN1C(=O)/C(=C\c2ccc3c(c2)OCO3)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000027530510 526431544 /nfs/dbraw/zinc/43/15/44/526431544.db2.gz YNVKDZQWTKUZSE-GIJQJNRQSA-N -1 0 487.515 3.649 50 10 JHCARM CN(C)c1ccc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc1Br ZINC000000822703 553786891 /nfs/dbraw/zinc/78/68/91/553786891.db2.gz KVXFDGYJOVOZJE-ZROIWOOFSA-N -1 0 465.145 3.739 50 10 JHCARM O=C1[N-]C(=S)N(c2ccccc2F)C(=O)/C1=C/c1ccc(Oc2ccc([N+](=O)[O-])cn2)cc1 ZINC000002261366 554122084 /nfs/dbraw/zinc/12/20/84/554122084.db2.gz AWZQBMVVDXAQRL-LFIBNONCSA-N -1 0 464.434 3.753 50 10 JHCARM COc1ccc(S(=O)(=O)Nc2cc(C)c([O-])c(S(=O)(=O)c3ccc(OC)cc3)c2C)cc1 ZINC000002503808 554230316 /nfs/dbraw/zinc/23/03/16/554230316.db2.gz UQHQOVYGBMXQMJ-UHFFFAOYSA-N -1 0 477.560 3.660 50 10 JHCARM COc1ccc([N+](=O)[O-])cc1-n1c(C)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c1C ZINC000009246618 555022540 /nfs/dbraw/zinc/02/25/40/555022540.db2.gz YVTLOTWWQXBKOS-UDWIEESQSA-N -1 0 474.473 3.986 50 10 JHCARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC(=O)Nc1ccccc1C ZINC000009310530 555086265 /nfs/dbraw/zinc/08/62/65/555086265.db2.gz RNJBRCDOAVZKJF-YBFXNURJSA-N -1 0 486.571 3.697 50 10 JHCARM O=C([O-])CCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccccc2Cl)SC1=S ZINC000013556578 555494063 /nfs/dbraw/zinc/49/40/63/555494063.db2.gz JYKBYUOIGFNNKM-PTNGSMBKSA-N -1 0 487.946 3.816 50 10 JHCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1cccn1-c1ccc(O)cc1 ZINC000013879948 555638527 /nfs/dbraw/zinc/63/85/27/555638527.db2.gz GMLIEKHODFZISX-LDADJPATSA-N -1 0 468.332 3.777 50 10 JHCARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000023157675 556025781 /nfs/dbraw/zinc/02/57/81/556025781.db2.gz HXIALFZZJGUTCF-FQEVSTJZSA-N -1 0 480.550 3.633 50 10 JHCARM Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1 ZINC000026688210 556259649 /nfs/dbraw/zinc/25/96/49/556259649.db2.gz XEFPJRJQIDICJP-UYRXBGFRSA-N -1 0 485.612 3.937 50 10 JHCARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4ccc(F)cc4)c(C(=O)[O-])c3)CC2)cc1 ZINC000033006881 569615053 /nfs/dbraw/zinc/61/50/53/569615053.db2.gz CZZPDWPYCPHMQK-UHFFFAOYSA-N -1 0 485.537 3.660 50 10 JHCARM CCOC(=O)c1ccc(OCc2noc3c2ccc([O-])c3C[N@@H+]2CCC[C@@H](C(=O)[O-])C2)cc1 ZINC000094993352 569721465 /nfs/dbraw/zinc/72/14/65/569721465.db2.gz KTDNFPMWXMQFMA-MRXNPFEDSA-N -1 0 454.479 3.586 50 10 JHCARM O=C1C[C@H](c2ccccc2[N+](=O)[O-])c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221264 569738786 /nfs/dbraw/zinc/73/87/86/569738786.db2.gz DTJASHIVIOOMEP-GFCCVEGCSA-N -1 0 477.381 3.632 50 10 biogenic JHCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c(OC)c1 ZINC000096221399 569738867 /nfs/dbraw/zinc/73/88/67/569738867.db2.gz GQXQZIDRMPJSMT-CQSZACIVSA-N -1 0 492.436 3.741 50 10 biogenic JHCARM Cc1cccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)[NH2+][C@@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)c1 ZINC000245327398 570065085 /nfs/dbraw/zinc/06/50/85/570065085.db2.gz PMFCFDUUWAOEOT-APSVEGKFSA-N -1 0 495.535 3.698 50 10 JHCARM COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000001802053 194143083 /nfs/dbraw/zinc/14/30/83/194143083.db2.gz SXQHJEJEQMJASD-PDGQHHTCSA-N -1 0 472.544 3.632 50 10 JHCARM COc1cc(/C=C2\SC(=S)N([C@H](Cc3ccccc3)C(=O)[O-])C2=O)cc(OC)c1OC ZINC000001806827 194143888 /nfs/dbraw/zinc/14/38/88/194143888.db2.gz JQXGOHPBBOMBJR-PWDRBQJJSA-N -1 0 459.545 3.610 50 10 JHCARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccccc1I ZINC000003040833 194215474 /nfs/dbraw/zinc/21/54/74/194215474.db2.gz GFINMJBPLJDTGO-LCYFTJDESA-N -1 0 469.076 3.515 50 10 JHCARM COc1cc(OC)c(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1Br ZINC000004209067 194384552 /nfs/dbraw/zinc/38/45/52/194384552.db2.gz PGQHQMBOYRPTCV-OVCLIPMQSA-N -1 0 459.296 3.750 50 10 JHCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccc4c(c3)OCO4)C2=O)c(C)n1-c1ccc(C)cc1 ZINC000096234412 130001406 /nfs/dbraw/zinc/00/14/06/130001406.db2.gz BUEUFCXHENMOAK-CIAFOILYSA-N -1 0 457.486 3.793 50 10 JHCARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]N(c3ccc(I)cc3)C2=O)c(OC)c1 ZINC000033336441 520879407 /nfs/dbraw/zinc/87/94/07/520879407.db2.gz IAKUGJMOPAAMKV-LDADJPATSA-N -1 0 491.329 3.607 50 10 JHCARM CCOC(=O)N1CCN(Cc2c([O-])ccc3c(=O)c(-c4ccc(OC)cc4)c(C)oc32)CC1 ZINC000041586135 520953216 /nfs/dbraw/zinc/95/32/16/520953216.db2.gz GKVFNRBXNOBNSA-UHFFFAOYSA-N -1 0 452.507 3.757 50 10 JHCARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2sc3c(c2C(=O)NC[C@H]2CCCO2)CCCC3)cc1 ZINC000006143041 521531154 /nfs/dbraw/zinc/53/11/54/521531154.db2.gz LPRQIHOKYOYYBP-MRXNPFEDSA-N -1 0 492.619 3.513 50 10 JHCARM CCNC(=O)c1ccc(-c2nc3cc([N-]S(=O)(=O)c4cccc5nsnc54)ccc3n2C)cc1 ZINC000033276965 521747375 /nfs/dbraw/zinc/74/73/75/521747375.db2.gz HLJBOTPLCSZRLC-UHFFFAOYSA-N -1 0 492.586 3.796 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc4ccccc43)C2=O)cc(Br)c1O ZINC000001141706 521961721 /nfs/dbraw/zinc/96/17/21/521961721.db2.gz QXZVRGDHGGBFJY-OQLLNIDSSA-N -1 0 467.275 3.983 50 10 JHCARM COC(=O)c1cccc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(Br)cc4)C3=O)o2)c1 ZINC000033333415 522189655 /nfs/dbraw/zinc/18/96/55/522189655.db2.gz NUTPWDDHYLOWFB-LDADJPATSA-N -1 0 467.275 3.957 50 10 JHCARM COc1cc(OC)c(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc1Br ZINC000016676165 522787781 /nfs/dbraw/zinc/78/77/81/522787781.db2.gz UGKWBGSXOMEVKG-AWNIVKPZSA-N -1 0 481.755 3.951 50 10 JHCARM COc1cc([C@@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4cccc(Cl)c4)c32)c(OC)c(O)c1O ZINC000066091437 522923498 /nfs/dbraw/zinc/92/34/98/522923498.db2.gz BNYMNMUVBFJULL-LBPRGKRZSA-N -1 0 458.854 3.731 50 10 JHCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCCCCC(=O)[O-])C3=O)c(NC(C)C)nc12 ZINC000016736484 525454840 /nfs/dbraw/zinc/45/48/40/525454840.db2.gz LRMMMQLCOJOWGO-VBKFSLOCSA-N -1 0 474.608 3.669 50 10 JHCARM Cc1cc(/C=C2/C(=O)N(C)C(=S)N(c3ccccc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000034898194 526085696 /nfs/dbraw/zinc/08/56/96/526085696.db2.gz XTPDRCNAOTUJMA-STZFKDTASA-N -1 0 459.527 3.966 50 10 JHCARM COc1ccc2c3ccc(OCC(=O)NCC4CCC(C(=O)[O-])CC4)c(C)c3oc(=O)c2c1 ZINC000002127097 554058607 /nfs/dbraw/zinc/05/86/07/554058607.db2.gz LEDSOKMXRZMUEW-UHFFFAOYSA-N -1 0 453.491 3.649 50 10 biogenic JHCARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccc(Cl)cc3)SC2=S)cc1O ZINC000002454608 554221761 /nfs/dbraw/zinc/22/17/61/554221761.db2.gz KEMCHWFDBCLIDZ-SXGWCWSVSA-N -1 0 462.936 3.974 50 10 JHCARM COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)cc(C)c2[O-])cc1 ZINC000002503804 554229992 /nfs/dbraw/zinc/22/99/92/554229992.db2.gz ZTSAVCSSYUWTKM-UHFFFAOYSA-N -1 0 467.952 3.996 50 10 JHCARM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCc4ccccc4)c3)C2=O)cc1 ZINC000006579927 554554255 /nfs/dbraw/zinc/55/42/55/554554255.db2.gz PCRVTNQUCVXPKN-JCMHNJIXSA-N -1 0 456.454 3.719 50 10 JHCARM COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2ccc([N+](=O)[O-])cc2[O-])C1=O ZINC000008819313 554704402 /nfs/dbraw/zinc/70/44/02/554704402.db2.gz VKOXYQQITMQIBW-YVLHZVERSA-N -1 0 459.505 3.539 50 10 JHCARM COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1 ZINC000008819548 554705253 /nfs/dbraw/zinc/70/52/53/554705253.db2.gz ZEOFXVIXZONUQB-AQTBWJFISA-N -1 0 484.555 3.792 50 10 JHCARM CCOC(=O)c1oc2c(ccc([O-])c2C[N@@H+]2CCC[C@@H]2C(=O)[O-])c(=O)c1Oc1ccccc1 ZINC000009043030 554869541 /nfs/dbraw/zinc/86/95/41/554869541.db2.gz ZJWJQZNEDYLNOO-QGZVFWFLSA-N -1 0 453.447 3.517 50 10 biogenic JHCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(Br)cc1OCc1cccc2ccccc21 ZINC000009234142 555007589 /nfs/dbraw/zinc/00/75/89/555007589.db2.gz PSNLREBZRKEOFI-UHFFFAOYSA-N -1 0 481.302 3.939 50 10 JHCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000009311372 555087814 /nfs/dbraw/zinc/08/78/14/555087814.db2.gz LNSAZFMGWKFRPI-AQTBWJFISA-N -1 0 461.405 3.979 50 10 JHCARM CCCOc1c(Br)cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1OC ZINC000013343430 555376633 /nfs/dbraw/zinc/37/66/33/555376633.db2.gz LDGWEJGOUKIFAO-LCYFTJDESA-N -1 0 460.371 3.922 50 10 JHCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000013689306 555582612 /nfs/dbraw/zinc/58/26/12/555582612.db2.gz WAXSRZRRMUWAEJ-NDENLUEZSA-N -1 0 485.452 3.587 50 10 JHCARM CC(=O)NC1=NC(=O)/C(=C\c2ccc(OCc3ccc(C(=O)[O-])cc3)c(Br)c2)S1 ZINC000020036486 555610865 /nfs/dbraw/zinc/61/08/65/555610865.db2.gz ZJMNLCWBOHBZOB-RQZCQDPDSA-N -1 0 475.320 3.833 50 10 JHCARM CCOc1cc(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c1O ZINC000013896092 555643355 /nfs/dbraw/zinc/64/33/55/555643355.db2.gz FBBTWBGRUZNVTE-CXUHLZMHSA-N -1 0 459.296 3.837 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)cc(Br)c1O ZINC000022239167 555894890 /nfs/dbraw/zinc/89/48/90/555894890.db2.gz PCESNJFPFLDHJX-YRNVUSSQSA-N -1 0 465.687 3.873 50 10 JHCARM COc1ccc(Br)cc1S(=O)(=O)[N-]c1sc2c(c1C(N)=O)CC[C@@H](C)C2 ZINC000012541809 556016416 /nfs/dbraw/zinc/01/64/16/556016416.db2.gz NVOFYYHZRJQWMJ-SECBINFHSA-N -1 0 459.387 3.544 50 10 JHCARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3cccc(F)c3)CC2)cc1 ZINC000023157432 556025757 /nfs/dbraw/zinc/02/57/57/556025757.db2.gz LHOOIAWHCZSBKY-FQEVSTJZSA-N -1 0 453.543 3.864 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc([N+](=O)[O-])cc2)C(=O)C1=Cc1ccccc1OS(=O)(=O)c1ccccc1 ZINC000032673075 556468938 /nfs/dbraw/zinc/46/89/38/556468938.db2.gz CMBQSKJNKMXCOR-XMHGGMMESA-N -1 0 493.453 3.869 50 10 JHCARM CCOC(=O)c1ccc(OCc2noc3c2ccc([O-])c3C[N@@H+]2CCC[C@H](C(=O)[O-])C2)cc1 ZINC000094993351 569721537 /nfs/dbraw/zinc/72/15/37/569721537.db2.gz KTDNFPMWXMQFMA-INIZCTEOSA-N -1 0 454.479 3.586 50 10 JHCARM COC(=O)C[C@H](c1ccc(OC)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114417 569733420 /nfs/dbraw/zinc/73/34/20/569733420.db2.gz VTHICKYRHKXNAT-OAHLLOKOSA-N -1 0 494.452 3.692 50 10 biogenic JHCARM COC(=O)c1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096220986 569738489 /nfs/dbraw/zinc/73/84/89/569738489.db2.gz UQUFLXLZNHAOQE-AWEZNQCLSA-N -1 0 490.420 3.510 50 10 biogenic JHCARM Cc1ccc(N2C(=O)C(=Cc3ccc(-c4ccc(S(N)(=O)=O)cc4)o3)C(=O)[N-]C2=S)c(C)c1 ZINC000096594097 569742285 /nfs/dbraw/zinc/74/22/85/569742285.db2.gz VVNZDDFELFDGIV-PDGQHHTCSA-N -1 0 481.555 3.882 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1I ZINC000101350877 569794100 /nfs/dbraw/zinc/79/41/00/569794100.db2.gz VYWQGNVBXKMBBW-FMIVXFBMSA-N -1 0 467.650 3.523 50 10 JHCARM CC1=NN(c2cccc3ccccc32)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(Cl)c2)c1=O ZINC000103790711 569838126 /nfs/dbraw/zinc/83/81/26/569838126.db2.gz VUDKLCYYRDLMAX-CPNJWEJPSA-N -1 0 472.888 3.844 50 10 JHCARM O=C1[N-]C(=O)C(=Cc2ccc(OCc3ccc(Br)cc3)c(Br)c2)C(=O)N1 ZINC000113353687 569861361 /nfs/dbraw/zinc/86/13/61/569861361.db2.gz CSNDFBHAXIRVPD-UHFFFAOYSA-N -1 0 480.112 3.540 50 10 JHCARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc4c(c3)OCO4)SC2=S)cc1 ZINC000002953574 194178698 /nfs/dbraw/zinc/17/86/98/194178698.db2.gz WYDALEWSLMNXDW-WQRHYEAKSA-N -1 0 470.528 3.734 50 10 JHCARM O=C1[N-]C(=O)N(c2cccc(Br)c2)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000009056471 194513904 /nfs/dbraw/zinc/51/39/04/194513904.db2.gz DYPNGICVIQPDQF-WUXMJOGZSA-N -1 0 466.085 3.584 50 10 JHCARM CCN(CC)c1ccc([C@@H]2NC(=S)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1 ZINC000057531398 195350826 /nfs/dbraw/zinc/35/08/26/195350826.db2.gz DWFUVRJOYMTMCO-BXWFABGCSA-N -1 0 457.543 3.863 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)c(Br)cc1O ZINC000009258976 521961532 /nfs/dbraw/zinc/96/15/32/521961532.db2.gz CHLQKTUNFMQUPS-VGOFMYFVSA-N -1 0 461.337 3.611 50 10 JHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1I ZINC000001198099 523416084 /nfs/dbraw/zinc/41/60/84/523416084.db2.gz KLIXGABTZFGXBY-MDWZMJQESA-N -1 0 498.729 3.785 50 10 JHCARM Cc1ccc(N2[N-]C(=O)/C(=C/c3cc(Br)cc(Br)c3O)C2=O)cc1 ZINC000033621975 524987198 /nfs/dbraw/zinc/98/71/98/524987198.db2.gz HKURAPFPLKYXMV-QPEQYQDCSA-N -1 0 452.102 3.687 50 10 JHCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2 ZINC000016427998 527055492 /nfs/dbraw/zinc/05/54/92/527055492.db2.gz FHPLSFWKHMHLJX-XGICHPGQSA-N -1 0 465.712 3.663 50 10 JHCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c2ccccc21)NC[C@@H]1CCCO1 ZINC000008663736 527364223 /nfs/dbraw/zinc/36/42/23/527364223.db2.gz BCFZPNUVGUYCGD-DAQNXSASSA-N -1 0 490.491 3.582 50 10 JHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000000653716 553734283 /nfs/dbraw/zinc/73/42/83/553734283.db2.gz WGEDSBDESDSLDZ-MDWZMJQESA-N -1 0 451.729 3.942 50 10 JHCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc(Cl)c(C(=O)OC)c4)o3)C2=O)cc1 ZINC000000666834 553742815 /nfs/dbraw/zinc/74/28/15/553742815.db2.gz DQWWGJWVRUUFQE-LDADJPATSA-N -1 0 480.860 3.635 50 10 JHCARM Cc1oc2c(ccc([O-])c2C[N@@H+]2CCC[C@H]2C(=O)[O-])c(=O)c1-c1ccc2c(c1)OCCCO2 ZINC000002132623 554060942 /nfs/dbraw/zinc/06/09/42/554060942.db2.gz OLGWJMXQAJFNQU-SFHVURJKSA-N -1 0 451.475 3.684 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1OC ZINC000002784907 554343692 /nfs/dbraw/zinc/34/36/92/554343692.db2.gz DNHWUCWHGDMHDR-AWNIVKPZSA-N -1 0 465.687 3.786 50 10 JHCARM CCOc1ccc(N2C(=O)/C(=C\c3ccc(OC)c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000006508308 554548214 /nfs/dbraw/zinc/54/82/14/554548214.db2.gz GYANGFOJOPXZBM-GDNBJRDFSA-N -1 0 461.337 3.688 50 10 JHCARM Cc1ccc2nc(NCC(C)C)c(/C=C3\SC(=S)N(CCCCCC(=O)[O-])C3=O)c(=O)n2c1 ZINC000009287774 555061185 /nfs/dbraw/zinc/06/11/85/555061185.db2.gz HTXYBIJPUQLIEG-BOPFTXTBSA-N -1 0 488.635 3.917 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3)C2=O)cc(Cl)c1O ZINC000009311453 555087758 /nfs/dbraw/zinc/08/77/58/555087758.db2.gz HJAPCGKORQNTSV-SDQBBNPISA-N -1 0 467.728 3.648 50 10 JHCARM CCN(CC)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000009348226 555114330 /nfs/dbraw/zinc/11/43/30/555114330.db2.gz IDONCIXJHONPDF-QGOAFFKASA-N -1 0 457.328 3.874 50 10 JHCARM CC(=O)NC1=NC(=O)/C(=C\c2cc(Br)ccc2OCc2ccc(C(=O)[O-])cc2)S1 ZINC000009763328 555488608 /nfs/dbraw/zinc/48/86/08/555488608.db2.gz YKJYPQOBTNNHLM-RQZCQDPDSA-N -1 0 475.320 3.833 50 10 JHCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)cc1CN1C(=O)c2ccccc2C1=O ZINC000013774016 555615282 /nfs/dbraw/zinc/61/52/82/555615282.db2.gz PZKOPZAHOJZXFE-HMAPJEAMSA-N -1 0 495.491 3.994 50 10 JHCARM O=C([O-])c1cc(O)ccc1NC(=O)CCCN1C(=O)/C(=C/c2ccccc2F)SC1=S ZINC000010232963 555658291 /nfs/dbraw/zinc/65/82/91/555658291.db2.gz BOGZBNXKFQXBLL-YVLHZVERSA-N -1 0 460.508 3.850 50 10 JHCARM COC(=O)c1ccccc1-n1c(C)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)c1C ZINC000012363661 555958947 /nfs/dbraw/zinc/95/89/47/555958947.db2.gz CVERZSUEQAHSHD-STZFKDTASA-N -1 0 489.553 3.721 50 10 JHCARM COc1ccc(Br)cc1S(=O)(=O)[N-]c1sc2c(c1C(N)=O)CC[C@H](C)C2 ZINC000012541807 556016479 /nfs/dbraw/zinc/01/64/79/556016479.db2.gz NVOFYYHZRJQWMJ-VIFPVBQESA-N -1 0 459.387 3.544 50 10 JHCARM CCc1nnc([N-]S(=O)(=O)c2ccc(NCc3cc(Br)ccc3O)cc2)s1 ZINC000017196541 556238505 /nfs/dbraw/zinc/23/85/05/556238505.db2.gz KDDSLTNWBBKOEN-UHFFFAOYSA-N -1 0 469.386 3.982 50 10 JHCARM COCCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3C)C2=O)c2ccccc21 ZINC000027549105 556295846 /nfs/dbraw/zinc/29/58/46/556295846.db2.gz AOAFKJJAUNZQTG-KGENOOAVSA-N -1 0 488.544 3.918 50 10 JHCARM CN(C)c1ccc([C@@H]2[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000095544262 569726703 /nfs/dbraw/zinc/72/67/03/569726703.db2.gz JAFDXWVQNKUNSI-ZLNRFVROSA-N -1 0 457.486 3.502 50 10 JHCARM COc1cc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)ccc1O ZINC000096115037 569734061 /nfs/dbraw/zinc/73/40/61/569734061.db2.gz YRMLNHXDZAJKMI-ZDUSSCGKSA-N -1 0 462.410 3.732 50 10 biogenic JHCARM O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096220858 569738456 /nfs/dbraw/zinc/73/84/56/569738456.db2.gz MDZCNRROXNRJBC-ZDUSSCGKSA-N -1 0 477.381 3.632 50 10 biogenic JHCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000096221276 569738895 /nfs/dbraw/zinc/73/88/95/569738895.db2.gz DCDGWDFLENLRIY-CYBMUJFWSA-N -1 0 492.436 3.741 50 10 biogenic JHCARM CC(=Nc1ccc(S(N)(=O)=O)cc1)c1c(C(F)(F)F)[n-]n(-c2nc3ccccc3s2)c1=O ZINC000100059714 569752151 /nfs/dbraw/zinc/75/21/51/569752151.db2.gz AHVVUYGOVLCLKG-XNTDXEJSSA-N -1 0 481.481 3.595 50 10 JHCARM COc1ccc(N2C(=O)CC(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)=C2[O-])cc1 ZINC000100872182 569773060 /nfs/dbraw/zinc/77/30/60/569773060.db2.gz GPBROFOQGYPWRH-QZKJDMMHSA-N -1 0 450.541 3.785 50 10 JHCARM COc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(N(C)C)cc4)[C@H]3C2=O)cc1 ZINC000102739435 569818849 /nfs/dbraw/zinc/81/88/49/569818849.db2.gz GPSBPCRAJCYULB-TZRRMPRUSA-N -1 0 488.500 3.721 50 10 JHCARM CCOc1cccc(N2C(=O)C(=Cc3cn(CC(=O)OC)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000001220398 194073883 /nfs/dbraw/zinc/07/38/83/194073883.db2.gz RFDCLXPXCCDIHW-YBFXNURJSA-N -1 0 463.515 3.885 50 10 JHCARM COCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002993466 194197265 /nfs/dbraw/zinc/19/72/65/194197265.db2.gz ZOEIHSPINFOOMN-XDHOZWIPSA-N -1 0 496.976 3.729 50 10 JHCARM Cc1ccc(N2[N-]C(=O)/C(=C\c3cc(Br)cc(Br)c3O)C2=O)cc1 ZINC000003136514 194230542 /nfs/dbraw/zinc/23/05/42/194230542.db2.gz HKURAPFPLKYXMV-NTUHNPAUSA-N -1 0 452.102 3.687 50 10 JHCARM CC1=NN(c2ccc(S(N)(=O)=O)cc2)C(=O)/C1=C/c1ccc(-c2ccc(Cl)c(C(=O)[O-])c2)o1 ZINC000009057046 194515388 /nfs/dbraw/zinc/51/53/88/194515388.db2.gz VRROADJLNLGSDT-GZTJUZNOSA-N -1 0 485.905 3.752 50 10 JHCARM O=C([O-])CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccccc2F)SC1=S ZINC000009281592 194654916 /nfs/dbraw/zinc/65/49/16/194654916.db2.gz PRKCUTYQFSTOSA-VBKFSLOCSA-N -1 0 485.518 3.692 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1OC ZINC000001205622 521963818 /nfs/dbraw/zinc/96/38/18/521963818.db2.gz HYYBKBRWIRCOAJ-OVCLIPMQSA-N -1 0 459.296 3.750 50 10 JHCARM CN(C)c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1Br ZINC000006136013 522131282 /nfs/dbraw/zinc/13/12/82/522131282.db2.gz LZOIGYOHNUOGGK-RIYZIHGNSA-N -1 0 493.155 3.944 50 10 JHCARM COc1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2OC)cc1 ZINC000012285139 524964665 /nfs/dbraw/zinc/96/46/65/524964665.db2.gz JLNZAWFATFVTTB-JWGURIENSA-N -1 0 488.496 3.828 50 10 JHCARM O=S(=O)(N[C@H]1NN=C(c2cc(Cl)cc(Cl)c2[O-])N1Nc1ccccc1)c1ccccc1 ZINC000012339786 527244826 /nfs/dbraw/zinc/24/48/26/527244826.db2.gz SOYQTDWRVTXARS-HXUWFJFHSA-N -1 0 478.361 3.555 50 10 JHCARM COc1ccc(S(=O)(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)c(C)cc2[O-])cc1 ZINC000002503814 554230305 /nfs/dbraw/zinc/23/03/05/554230305.db2.gz RQVSRJOQAUTBIL-UHFFFAOYSA-N -1 0 467.952 3.996 50 10 JHCARM CCc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000006038772 554500941 /nfs/dbraw/zinc/50/09/41/554500941.db2.gz LTLTWKRSZUZOMQ-GOSISDBHSA-N -1 0 473.469 3.922 50 10 JHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1 ZINC000006387842 554532877 /nfs/dbraw/zinc/53/28/77/554532877.db2.gz HGLXZNAPSUTBGF-WJDWOHSUSA-N -1 0 458.312 3.580 50 10 JHCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1cccc2ccccc21 ZINC000008756372 554658599 /nfs/dbraw/zinc/65/85/99/554658599.db2.gz XXIZWNJLVRDXMX-UHFFFAOYSA-N -1 0 481.302 3.939 50 10 JHCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c2ccccc21)N1CCCC1 ZINC000008816242 554698140 /nfs/dbraw/zinc/69/81/40/554698140.db2.gz YBNPVPVSHGRHIF-KGENOOAVSA-N -1 0 456.502 3.766 50 10 JHCARM CCCCCCN1C(=O)[N-]C(=O)/C(=C/c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C1=O ZINC000008964908 554839061 /nfs/dbraw/zinc/83/90/61/554839061.db2.gz QGGDNCUFYVGABC-QNGOZBTKSA-N -1 0 477.561 3.842 50 10 biogenic JHCARM COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4ccc(C)cn4)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000009262686 555037504 /nfs/dbraw/zinc/03/75/04/555037504.db2.gz TVJHGTHPELEPOW-YBFXNURJSA-N -1 0 476.558 3.646 50 10 JHCARM Cc1cc(Br)ccc1N1C(=O)/C(=C\c2ccc(N3CCCC3)o2)C(=O)[N-]C1=S ZINC000009311404 555087804 /nfs/dbraw/zinc/08/78/04/555087804.db2.gz LPWDIFGBWAZAOA-PTNGSMBKSA-N -1 0 460.353 3.782 50 10 JHCARM O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccc3c(c2)OCCO3)cc1)c1ccc(Cl)s1 ZINC000009468858 555249653 /nfs/dbraw/zinc/24/96/53/555249653.db2.gz KTUDGDDCPBZIBJ-UHFFFAOYSA-N -1 0 486.980 3.774 50 10 JHCARM CCOC(=O)c1ccc(N2C(=O)CC(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)=C2[O-])cc1 ZINC000009494168 555277890 /nfs/dbraw/zinc/27/78/90/555277890.db2.gz OFTPMALALOFSGC-FLCOOLOBSA-N -1 0 492.578 3.953 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc(I)c1O ZINC000015162673 555881024 /nfs/dbraw/zinc/88/10/24/555881024.db2.gz GRWVCSCYMBUFDZ-AWNIVKPZSA-N -1 0 484.677 3.510 50 10 JHCARM COc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C(=O)[N-]C2=S)cc1 ZINC000012363164 555958580 /nfs/dbraw/zinc/95/85/80/555958580.db2.gz YAEOMBOGHBOIKS-XDHOZWIPSA-N -1 0 476.470 3.622 50 10 JHCARM COc1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c(OC)c1 ZINC000012363067 555958724 /nfs/dbraw/zinc/95/87/24/555958724.db2.gz LTNABNFCRZXOEM-DHDCSXOGSA-N -1 0 461.337 3.606 50 10 JHCARM CCOC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)c2ccccc21 ZINC000015799927 556008400 /nfs/dbraw/zinc/00/84/00/556008400.db2.gz YHBCJIZJUPRLDL-VCHYOVAHSA-N -1 0 496.317 3.633 50 10 JHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(S(=O)(=O)Nc4ccccc4C)cc3)C2=O)cc1 ZINC000015930144 556070095 /nfs/dbraw/zinc/07/00/95/556070095.db2.gz QXRRXVZIGHTYLV-QNGOZBTKSA-N -1 0 490.541 3.683 50 10 JHCARM COc1cc(S(=O)(=O)N2CCCCC2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000016671877 556150101 /nfs/dbraw/zinc/15/01/01/556150101.db2.gz CNHURGLJEPASDF-SILNSSARSA-N -1 0 454.552 3.588 50 10 JHCARM CC(=C\c1ccccc1)/C=C1\SC(=S)N([C@H]2CC(=O)N(CCCCCC(=O)[O-])C2=O)C1=O ZINC000013017290 556209404 /nfs/dbraw/zinc/20/94/04/556209404.db2.gz KRBIUBQLRKODFF-CVQNAJEASA-N -1 0 472.588 3.607 50 10 JHCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2cccc3nccnc32)CC(=O)O1 ZINC000096114298 569733458 /nfs/dbraw/zinc/73/34/58/569733458.db2.gz HWRADNJSYYEIHC-AWEZNQCLSA-N -1 0 468.421 3.961 50 10 biogenic JHCARM COc1cc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCO2 ZINC000096114579 569733664 /nfs/dbraw/zinc/73/36/64/569733664.db2.gz PCMVQZRTFDXQGU-CYBMUJFWSA-N -1 0 490.420 3.755 50 10 biogenic JHCARM COC(=O)COc1ccccc1[C@H]1CC(=O)Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096115856 569734879 /nfs/dbraw/zinc/73/48/79/569734879.db2.gz CLAFEYSEICVBNZ-MRXNPFEDSA-N -1 0 488.448 3.864 50 10 biogenic JHCARM O=C1C[C@H](c2ccccc2F)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221011 569738533 /nfs/dbraw/zinc/73/85/33/569738533.db2.gz ITVWHTDUBAHWBW-GFCCVEGCSA-N -1 0 450.374 3.863 50 10 biogenic JHCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c(OC)c1 ZINC000096221397 569738808 /nfs/dbraw/zinc/73/88/08/569738808.db2.gz GQXQZIDRMPJSMT-AWEZNQCLSA-N -1 0 492.436 3.741 50 10 biogenic JHCARM O=C(Oc1ccc(Br)cc1C=C1C(=O)[N-]C(=O)NC1=O)c1cccc2ccccc21 ZINC000001193924 194066449 /nfs/dbraw/zinc/06/64/49/194066449.db2.gz NSISZSAYCOCLQF-UHFFFAOYSA-N -1 0 465.259 3.571 50 10 JHCARM CN1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)cc(Br)c2[O-])N3)C1 ZINC000001261638 194080945 /nfs/dbraw/zinc/08/09/45/194080945.db2.gz QQICFMVNAIKSAC-CQSZACIVSA-N -1 0 473.190 3.821 50 10 JHCARM C[C@H](C(=O)[O-])N1C(=O)/C(=C2\c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)SC1=S ZINC000001282013 194081520 /nfs/dbraw/zinc/08/15/20/194081520.db2.gz ZDMYNNPYCMANND-RRGFCBMYSA-N -1 0 458.948 3.931 50 10 JHCARM COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1OC ZINC000001802041 194142926 /nfs/dbraw/zinc/14/29/26/194142926.db2.gz XWVJVIMJPDGWKC-WQRHYEAKSA-N -1 0 472.544 3.632 50 10 JHCARM COc1ccc(N2CCN(C(=O)c3ccc(OC)c(S(=O)(=O)[N-]c4ccc(C)cc4)c3)CC2)cc1 ZINC000003378339 194308509 /nfs/dbraw/zinc/30/85/09/194308509.db2.gz OTDZENIYOKFLSX-UHFFFAOYSA-N -1 0 495.601 3.775 50 10 JHCARM COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1OC ZINC000003865684 194365617 /nfs/dbraw/zinc/36/56/17/194365617.db2.gz QAUDRXWWNARMBA-ZDLGFXPLSA-N -1 0 489.531 3.548 50 10 JHCARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1Oc1nc(Cl)ncc1F ZINC000009720494 194916949 /nfs/dbraw/zinc/91/69/49/194916949.db2.gz IFCMBLFGXXLKGP-MLPAPPSSSA-N -1 0 469.903 3.746 50 10 JHCARM CCc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)N4CCOCC4)c4ccccc34)C2=O)cc1 ZINC000009892472 195016334 /nfs/dbraw/zinc/01/63/34/195016334.db2.gz FITWXNWTDYGKMD-PXLXIMEGSA-N -1 0 486.528 3.569 50 10 JHCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(OCCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000016196240 522084130 /nfs/dbraw/zinc/08/41/30/522084130.db2.gz SDBXTJGSNZSANA-JWGURIENSA-N -1 0 472.497 3.565 50 10 JHCARM COc1ccc(Br)cc1/C=C1\C(=O)[N-]N(c2ccc(Br)cc2)C1=O ZINC000033345496 523489291 /nfs/dbraw/zinc/48/92/91/523489291.db2.gz FAIHNCKZFPYEAA-NTEUORMPSA-N -1 0 452.102 3.682 50 10 JHCARM CCc1c(C)nc2ncnn2c1Sc1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1 ZINC000033276026 523714636 /nfs/dbraw/zinc/71/46/36/523714636.db2.gz PDTUNAHTYBRYCN-UHFFFAOYSA-N -1 0 483.604 3.952 50 10 JHCARM COc1cccc(N2C(=O)C(=Cc3cn(CC(=O)N4CCCC4)c4ccccc34)C(=O)[N-]C2=S)c1 ZINC000033332149 526138957 /nfs/dbraw/zinc/13/89/57/526138957.db2.gz FTQTWTIFUZPEDJ-BKUYFWCQSA-N -1 0 488.569 3.944 50 10 JHCARM COc1ccc(Br)cc1/C=C1/C(=O)[N-]N(c2ccc(Br)cc2)C1=O ZINC000000910364 553841258 /nfs/dbraw/zinc/84/12/58/553841258.db2.gz FAIHNCKZFPYEAA-ZROIWOOFSA-N -1 0 452.102 3.682 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccc(Cl)c(Cl)c3)C2=O)cc(Br)c1O ZINC000000993881 553896590 /nfs/dbraw/zinc/89/65/90/553896590.db2.gz RHCIVYCCIKGWQS-ONNFQVAWSA-N -1 0 458.095 3.932 50 10 JHCARM CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3C)C2=O)cc1I ZINC000009057221 554876330 /nfs/dbraw/zinc/87/63/30/554876330.db2.gz KDSDTTNJBVMIGB-GXDHUFHOSA-N -1 0 476.270 3.665 50 10 JHCARM CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(Br)c(OC)c(OC)c2)C1=O ZINC000009262725 555037490 /nfs/dbraw/zinc/03/74/90/555037490.db2.gz MDVNLRHADNBHJF-NTEUORMPSA-N -1 0 459.296 3.695 50 10 JHCARM COc1c2c(cc(CCN(C)C(C)=O)c1C=C1C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C1=O)OCO2 ZINC000009320777 555095399 /nfs/dbraw/zinc/09/53/99/555095399.db2.gz KWKLPZPCYRRQRK-WQRHYEAKSA-N -1 0 499.907 3.605 50 10 biogenic JHCARM COc1ccc(N2C(=O)/C(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)C(=O)[N-]C2=S)cc1 ZINC000009438743 555208506 /nfs/dbraw/zinc/20/85/06/555208506.db2.gz AFBFUYMAWMRKIW-PDGQHHTCSA-N -1 0 479.470 3.703 50 10 JHCARM CCOc1cccc(N2C(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)C(=O)[N-]C2=S)c1 ZINC000009465419 555239614 /nfs/dbraw/zinc/23/96/14/555239614.db2.gz JRSDOGDTIYRVIW-YBEGLDIGSA-N -1 0 474.380 3.745 50 10 JHCARM Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(O)c(Br)c2)C(=O)[N-]C1=S ZINC000009851164 555554083 /nfs/dbraw/zinc/55/40/83/555554083.db2.gz NRHYJGRRQMGMJR-YRNVUSSQSA-N -1 0 451.729 3.948 50 10 JHCARM CCCOC(=O)c1cccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(C(=O)OC)cc4)C3=O)o2)c1 ZINC000032099588 556416226 /nfs/dbraw/zinc/41/62/26/556416226.db2.gz NYQSSFWAWBJLBI-QNGOZBTKSA-N -1 0 474.469 3.761 50 10 JHCARM COc1cc(/C=C2\SC(=S)N([C@@H](Cc3ccccc3)C(=O)[O-])C2=O)cc(OC)c1OC ZINC000001806822 194143884 /nfs/dbraw/zinc/14/38/84/194143884.db2.gz JQXGOHPBBOMBJR-BRYHAGSVSA-N -1 0 459.545 3.610 50 10 JHCARM N=C1/C(=C/c2ccc(OCC(=O)[O-])cc2)C(=O)N=C2SC(Cc3ccc(Cl)cc3)=NN21 ZINC000009159558 194575804 /nfs/dbraw/zinc/57/58/04/194575804.db2.gz WHCWNWXXZRQCNO-NJOZZACWSA-N -1 0 454.895 3.665 50 10 JHCARM O=c1cc(-c2cc3cc(Br)ccc3oc2=O)c2ccc([O-])c(CN3CCOCC3)c2o1 ZINC000020611317 195185139 /nfs/dbraw/zinc/18/51/39/195185139.db2.gz FIACVWPVEKBOGU-UHFFFAOYSA-N -1 0 484.302 3.867 50 10 biogenic JHCARM CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1OC ZINC000001208188 520591063 /nfs/dbraw/zinc/59/10/63/520591063.db2.gz DPENROZBDGNETR-OQLLNIDSSA-N -1 0 475.295 3.531 50 10 JHCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(CC)cc3)C2=O)c(Br)cc1O ZINC000016161653 520622487 /nfs/dbraw/zinc/62/24/87/520622487.db2.gz AOWPKBGMNXADEL-DHDCSXOGSA-N -1 0 459.296 3.782 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Cl)c1O ZINC000001185804 520628326 /nfs/dbraw/zinc/62/83/26/520628326.db2.gz TVNNDGYXDRBMKV-AWNIVKPZSA-N -1 0 465.687 3.873 50 10 JHCARM Cc1ccc(N2C(=O)/C(=C/c3cc(Br)c(N4CCCC4)o3)C(=O)[N-]C2=S)cc1 ZINC000001172521 524917270 /nfs/dbraw/zinc/91/72/70/524917270.db2.gz OUTBSTQZNVSGNW-XNTDXEJSSA-N -1 0 460.353 3.782 50 10 JHCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000001173764 526088497 /nfs/dbraw/zinc/08/84/97/526088497.db2.gz IRNCTCVXMBDKAC-WQRHYEAKSA-N -1 0 464.478 3.973 50 10 JHCARM CCN1C(=O)/C(=C/c2cn(CC(=O)[O-])c3ccccc23)C(=O)N(c2ccc(Cl)cc2)C1=S ZINC000002098881 554041810 /nfs/dbraw/zinc/04/18/10/554041810.db2.gz ZMLJSOXZQYDWQO-WQRHYEAKSA-N -1 0 467.934 3.943 50 10 JHCARM CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)c(C(=O)[O-])c3)C2=O)cc1 ZINC000002454550 554221765 /nfs/dbraw/zinc/22/17/65/554221765.db2.gz HRDXQLYCMBCNCX-WQRHYEAKSA-N -1 0 456.545 3.883 50 10 JHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000002829885 554367683 /nfs/dbraw/zinc/36/76/83/554367683.db2.gz QTRMLGMMAFALPM-UHFFFAOYSA-N -1 0 458.898 3.563 50 10 JHCARM CC(=C\c1ccccc1)/C=C1\SC(=S)N(CC(=O)Nc2ccc(C(=O)[O-])c(O)c2)C1=O ZINC000008820675 554707652 /nfs/dbraw/zinc/70/76/52/554707652.db2.gz IBFFIKOTIRTAGU-LDFNIPPCSA-N -1 0 454.529 3.877 50 10 JHCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc2c3c(c1)CCCN3CCC2 ZINC000009380075 555141955 /nfs/dbraw/zinc/14/19/55/555141955.db2.gz OTUPGPFBNCLHOZ-UYRXBGFRSA-N -1 0 482.403 3.979 50 10 JHCARM CCCOc1ccc(N2CC[C@H](N(CCc3ccc(OC)c(OC)c3)C(=O)/C=C/C(=O)[O-])C2)cc1 ZINC000009434806 555205850 /nfs/dbraw/zinc/20/58/50/555205850.db2.gz DLWVAZAEQMIQQY-LEQVUBRHSA-N -1 0 482.577 3.783 50 10 JHCARM COc1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)cc2)cc1 ZINC000013893782 555641584 /nfs/dbraw/zinc/64/15/84/555641584.db2.gz LYLPQNZNLHVTAM-ULJHMMPZSA-N -1 0 488.496 3.828 50 10 JHCARM COc1ccccc1OCCOc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)[N-]N(c2ccccc2)C1=O ZINC000013898375 555644923 /nfs/dbraw/zinc/64/49/23/555644923.db2.gz ONMCWJKODCUERD-CAPFRKAQSA-N -1 0 475.457 3.523 50 10 JHCARM COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1OC ZINC000022216055 555885190 /nfs/dbraw/zinc/88/51/90/555885190.db2.gz ZUXRHHIOHWDEML-LDADJPATSA-N -1 0 472.544 3.632 50 10 JHCARM O=C1[N-]C(=O)N(c2ccccc2)C(=O)C1=CNc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1 ZINC000015722938 555958035 /nfs/dbraw/zinc/95/80/35/555958035.db2.gz SBTOYRGMOZNFFE-ZHZULCJRSA-N -1 0 496.932 3.720 50 10 JHCARM Cn1c2c(c(-c3ccccc3)n3c2[C@H](c2cc([N+](=O)[O-])ccc2[O-])Nc2ccccc2-3)c(=O)n(C)c1=O ZINC000015834070 556018751 /nfs/dbraw/zinc/01/87/51/556018751.db2.gz JCLFREWUOHYODM-QFIPXVFZSA-N -1 0 495.495 3.824 50 10 JHCARM CCOC(=O)COc1ccc(Br)cc1/C=C1/C(=O)[N-]N(c2ccc(C)c(Cl)c2)C1=O ZINC000027501201 556282112 /nfs/dbraw/zinc/28/21/12/556282112.db2.gz YOQXRNNEYOWSFS-SXGWCWSVSA-N -1 0 493.741 3.814 50 10 JHCARM O=C(c1ccc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)cc1)N1CCCCC1 ZINC000095471531 569723526 /nfs/dbraw/zinc/72/35/26/569723526.db2.gz IGSSZDDTHIDVLV-RGEXLXHISA-N -1 0 452.898 3.545 50 10 JHCARM CC(C)n1[nH]c(=O)c2c1nc1c3ccc(O)c([O-])c3oc1c2-c1ccc2c(c1)n(C)c(=O)n2C ZINC000095477925 569724472 /nfs/dbraw/zinc/72/44/72/569724472.db2.gz YFJSXGOSDQQEPB-UHFFFAOYSA-N -1 0 459.462 3.886 50 10 JHCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2ccc3c(c2)OCO3)CC(=O)O1 ZINC000096113934 569733103 /nfs/dbraw/zinc/73/31/03/569733103.db2.gz UTLJGMMEUUYQAS-CYBMUJFWSA-N -1 0 460.394 3.747 50 10 biogenic JHCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096222712 569739676 /nfs/dbraw/zinc/73/96/76/569739676.db2.gz HLXMXCUBPFOGMH-AWEZNQCLSA-N -1 0 462.410 3.732 50 10 biogenic JHCARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1c(Br)cc(Br)cc1Br ZINC000100525397 569763754 /nfs/dbraw/zinc/76/37/54/569763754.db2.gz WXEYTYTXGFLWAZ-HEKIWLDQSA-N -1 0 497.998 3.888 50 10 JHCARM COc1ccc(N2C(=O)C(=Cc3cc(C)n(-c4cccnc4)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000001260949 194080822 /nfs/dbraw/zinc/08/08/22/194080822.db2.gz BWRQEDOLPPUKBO-YBFXNURJSA-N -1 0 462.531 3.749 50 10 JHCARM O=C([O-])CCCCCN1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000001766011 194135272 /nfs/dbraw/zinc/13/52/72/194135272.db2.gz DEDVVEIHWCTVFF-BUHFOSPRSA-N -1 0 455.355 3.618 50 10 JHCARM O=C([O-])CN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3)c3ccc(Br)cc32)SC1=S ZINC000001766380 194135306 /nfs/dbraw/zinc/13/53/06/194135306.db2.gz OPMBYWUSDMJJED-MSUUIHNZSA-N -1 0 489.372 3.652 50 10 JHCARM COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1OC ZINC000001802050 194142837 /nfs/dbraw/zinc/14/28/37/194142837.db2.gz ZUXRHHIOHWDEML-PDGQHHTCSA-N -1 0 472.544 3.632 50 10 biogenic JHCARM COc1cc(OC)c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000002918912 194169192 /nfs/dbraw/zinc/16/91/92/194169192.db2.gz NOFKWEGWDKHWOR-NTUHNPAUSA-N -1 0 481.755 3.951 50 10 JHCARM COCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c2ccccc21 ZINC000002993910 194197468 /nfs/dbraw/zinc/19/74/68/194197468.db2.gz AUNPYXYALSGULR-YBFXNURJSA-N -1 0 494.935 3.872 50 10 JHCARM O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1ccc([N+](=O)[O-])cc1[O-] ZINC000003865618 194365214 /nfs/dbraw/zinc/36/52/14/194365214.db2.gz ODPVNIAPCCUMIR-CHHVJCJISA-N -1 0 494.348 3.903 50 10 JHCARM CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1 ZINC000003865687 194365573 /nfs/dbraw/zinc/36/55/73/194365573.db2.gz PKFANFYBVVSIKW-WQRHYEAKSA-N -1 0 473.532 3.929 50 10 JHCARM CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)Nc2ccc(O)c(C(=O)[O-])c2)C1=O ZINC000027530467 519348458 /nfs/dbraw/zinc/34/84/58/519348458.db2.gz GWKUCQJBCPKYEM-BUHHDHKDSA-N -1 0 454.529 3.877 50 10 JHCARM CCOc1c(Br)cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1Br ZINC000002121674 520589049 /nfs/dbraw/zinc/58/90/49/520589049.db2.gz XYKRXWPHPBJWPV-BJMVGYQFSA-N -1 0 481.187 3.896 50 10 JHCARM CCOc1c(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000001194982 520591766 /nfs/dbraw/zinc/59/17/66/520591766.db2.gz LYBGURQVTHJEJA-OQLLNIDSSA-N -1 0 459.296 3.831 50 10 JHCARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccccc1C)CN(Cc1ccccc1O)CC2 ZINC000014993837 521792524 /nfs/dbraw/zinc/79/25/24/521792524.db2.gz RVBALEFJSORJQA-UHFFFAOYSA-N -1 0 472.588 3.908 50 10 JHCARM COc1cc(/C=C2/SC(NC(C)=O)=NC2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000012468504 521957891 /nfs/dbraw/zinc/95/78/91/521957891.db2.gz YSNLOZCEXXRGNC-RQZCQDPDSA-N -1 0 460.895 3.732 50 10 JHCARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21 ZINC000016266737 523390092 /nfs/dbraw/zinc/39/00/92/523390092.db2.gz VMMCMBNGJZPCAK-LICLKQGHSA-N -1 0 451.866 3.970 50 10 JHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(I)o3)C2=O)cc1Cl ZINC000001162110 524927293 /nfs/dbraw/zinc/92/72/93/524927293.db2.gz QIISJHBYLSRNCO-YRNVUSSQSA-N -1 0 456.623 3.512 50 10 JHCARM Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4cc(C(=O)[O-])ccc4C)o3)C2=O)cc1 ZINC000008815737 525048673 /nfs/dbraw/zinc/04/86/73/525048673.db2.gz FOVLHAGNRXBHSV-UDWIEESQSA-N -1 0 459.458 3.793 50 10 JHCARM O=C([O-])c1cccc(N2N=C(C(F)(F)F)/C(=C/c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)c1 ZINC000016134372 526391173 /nfs/dbraw/zinc/39/11/73/526391173.db2.gz FTZMIOIQSVMBPP-YVLHZVERSA-N -1 0 495.369 3.877 50 10 JHCARM CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000000660213 553738833 /nfs/dbraw/zinc/73/88/33/553738833.db2.gz FTDGAKSKBAZMAE-WOJGMQOQSA-N -1 0 468.531 3.926 50 10 JHCARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C\c1ccc(Br)cc1 ZINC000000824596 553787488 /nfs/dbraw/zinc/78/74/88/553787488.db2.gz KOQNDFCOEBQNAJ-ZROIWOOFSA-N -1 0 469.076 3.515 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)cc1 ZINC000006405189 554533584 /nfs/dbraw/zinc/53/35/84/554533584.db2.gz QVSRAGZAQNWNRR-UYRXBGFRSA-N -1 0 466.291 3.915 50 10 JHCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccc(I)o1 ZINC000006974285 554562975 /nfs/dbraw/zinc/56/29/75/554562975.db2.gz KFQVORZUUVNZMP-VURMDHGXSA-N -1 0 477.041 3.857 50 10 JHCARM CCN1C(=O)/C(=C\c2cn(CC(=O)[O-])c3ccccc23)C(=O)N(c2ccc(Cl)cc2)C1=S ZINC000008396004 554570697 /nfs/dbraw/zinc/57/06/97/554570697.db2.gz ZMLJSOXZQYDWQO-WOJGMQOQSA-N -1 0 467.934 3.943 50 10 JHCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)c(Oc3ccc(F)cc3)nc12 ZINC000009159716 554949314 /nfs/dbraw/zinc/94/93/14/554949314.db2.gz UXHLYEIYQYKYBX-WJDWOHSUSA-N -1 0 485.518 3.610 50 10 JHCARM O=C1[N-]C(=O)C(=Cc2cc(Br)c(OCc3ccccc3F)c(Br)c2)C(=O)N1 ZINC000009310317 555086084 /nfs/dbraw/zinc/08/60/84/555086084.db2.gz JYVOWESAIPYASN-UHFFFAOYSA-N -1 0 498.102 3.679 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3c[nH]c4ccc(Br)cc34)C2=O)c(OC)c1 ZINC000009323845 555096784 /nfs/dbraw/zinc/09/67/84/555096784.db2.gz RFMVSHFCMYFNLC-VIZOYTHASA-N -1 0 470.279 3.614 50 10 JHCARM CCCOc1ccc(N2CC[C@@H](N(CCc3ccc(OC)c(OC)c3)C(=O)/C=C/C(=O)[O-])C2)cc1 ZINC000009434807 555205810 /nfs/dbraw/zinc/20/58/10/555205810.db2.gz DLWVAZAEQMIQQY-VDZCTEQFSA-N -1 0 482.577 3.783 50 10 JHCARM O=C1[N-]N(c2ccccc2)C(=O)/C1=C/c1cc([N+](=O)[O-])ccc1OCCCOc1ccccc1 ZINC000009679203 555404805 /nfs/dbraw/zinc/40/48/05/555404805.db2.gz YNVDQJFWTMMVJX-OQKWZONESA-N -1 0 459.458 3.904 50 10 JHCARM COc1cccc(OCCOc2ccc(/C=C3\C(=O)[N-]N(c4ccccc4)C3=O)cc2OC)c1 ZINC000013896672 555643931 /nfs/dbraw/zinc/64/39/31/555643931.db2.gz VSAIVVBTUFNRHL-PXLXIMEGSA-N -1 0 460.486 3.623 50 10 JHCARM CCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CCN(CC)CC3)c2=O)cc1 ZINC000020567540 555821134 /nfs/dbraw/zinc/82/11/34/555821134.db2.gz SJUNCJBNVRNCEB-UHFFFAOYSA-N -1 0 466.534 3.914 50 10 JHCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1O ZINC000015837323 556020979 /nfs/dbraw/zinc/02/09/79/556020979.db2.gz VPYLJUXAJOKZAV-LFYBBSHMSA-N -1 0 462.212 3.578 50 10 JHCARM O=C(Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)c2ccccc21)N1CCCC1 ZINC000027549091 556295499 /nfs/dbraw/zinc/29/54/99/556295499.db2.gz ILLYSKQUTIVMBZ-QGOAFFKASA-N -1 0 460.465 3.910 50 10 JHCARM CCCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CCN(CC)CC3)c2=O)cc1 ZINC000019367839 556346101 /nfs/dbraw/zinc/34/61/01/556346101.db2.gz KVYDWUWDDQMZGA-UHFFFAOYSA-N -1 0 466.534 3.995 50 10 JHCARM COC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[N@@H+]3CCC[C@@H](C(=O)[O-])C3)c2=O)cc1 ZINC000094993359 569721403 /nfs/dbraw/zinc/72/14/03/569721403.db2.gz YTZUOLNTWPMTNW-MRXNPFEDSA-N -1 0 467.474 3.683 50 10 JHCARM O=C1C[C@H](c2cccc([N+](=O)[O-])c2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096220860 569738354 /nfs/dbraw/zinc/73/83/54/569738354.db2.gz MDZCNRROXNRJBC-CYBMUJFWSA-N -1 0 477.381 3.632 50 10 biogenic JHCARM COC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C1=O)CCCC2 ZINC000103748744 569837657 /nfs/dbraw/zinc/83/76/57/569837657.db2.gz DBDVFNJYOFBAMO-WJDWOHSUSA-N -1 0 469.588 3.774 50 10 JHCARM COc1ccc2c(c1)c(=O)oc1c(C)c(OCC(=O)NC[C@H]3CC[C@H](C(=O)[O-])CC3)ccc21 ZINC000238901134 570047525 /nfs/dbraw/zinc/04/75/25/570047525.db2.gz LEDSOKMXRZMUEW-WKILWMFISA-N -1 0 453.491 3.649 50 10 JHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccccc1Cl ZINC000001197337 194067681 /nfs/dbraw/zinc/06/76/81/194067681.db2.gz TWDKVSRYXFNCAB-UHFFFAOYSA-N -1 0 479.714 3.830 50 10 JHCARM COc1cccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c1 ZINC000002380056 194160391 /nfs/dbraw/zinc/16/03/91/194160391.db2.gz DDHZDXVVUIAFRN-WQRHYEAKSA-N -1 0 451.529 3.834 50 10 JHCARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc1 ZINC000016678463 520879867 /nfs/dbraw/zinc/87/98/67/520879867.db2.gz OJVSOVOXLBQDCJ-QGOAFFKASA-N -1 0 461.303 3.599 50 10 JHCARM CC1CCN(C2=NN3C(=NC(=O)/C(=C/c4ccc(-c5cccc(C(=O)[O-])c5)o4)C3=N)S2)CC1 ZINC000020356706 520993070 /nfs/dbraw/zinc/99/30/70/520993070.db2.gz FAPDHXHQMINKBI-HGPWHKJCSA-N -1 0 463.519 3.953 50 10 JHCARM CCN1CCN(Cc2c([O-])ccc3c(=O)c(Oc4ccc(C(=O)OC)cc4)c(C)oc32)CC1 ZINC000020391172 521687227 /nfs/dbraw/zinc/68/72/27/521687227.db2.gz YSDLBYBDXFPTGQ-UHFFFAOYSA-N -1 0 452.507 3.523 50 10 JHCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c([N+](=O)[O-])cc1OC ZINC000001203433 521945937 /nfs/dbraw/zinc/94/59/37/521945937.db2.gz YEMZNQYSDWGBOI-NTUHNPAUSA-N -1 0 476.239 3.881 50 10 JHCARM COc1cc(Br)c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000001196593 522019378 /nfs/dbraw/zinc/01/93/78/522019378.db2.gz IOEDDJLAOIXGKJ-NTUHNPAUSA-N -1 0 481.755 3.951 50 10 JHCARM O=C1[N-]C(=S)N(c2cc(Cl)cc(Cl)c2)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000016193563 527056057 /nfs/dbraw/zinc/05/60/57/527056057.db2.gz IQVRBCNSCGWSPD-PDGQHHTCSA-N -1 0 477.373 3.574 50 10 JHCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3cccc(OC(=O)c4cccs4)c3)C2=O)cc1 ZINC000000666904 553743163 /nfs/dbraw/zinc/74/31/63/553743163.db2.gz SWAFQXJUTFNVOU-XMHGGMMESA-N -1 0 462.483 3.605 50 10 JHCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1CCOc1cccc(C(F)(F)F)c1 ZINC000002221956 554101340 /nfs/dbraw/zinc/10/13/40/554101340.db2.gz FFWVLMOWZVYVDR-UYRXBGFRSA-N -1 0 473.407 3.841 50 10 JHCARM COC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1Br ZINC000002307400 554142533 /nfs/dbraw/zinc/14/25/33/554142533.db2.gz YPHXOSLLJOECIP-RIYZIHGNSA-N -1 0 477.242 3.647 50 10 JHCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)/C1=C\c1ccc(OCc2ccc([N+](=O)[O-])cc2)cc1 ZINC000007003463 554563125 /nfs/dbraw/zinc/56/31/25/554563125.db2.gz REGWXVNZEFWIJI-UYRXBGFRSA-N -1 0 461.405 3.979 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc(Br)c1O ZINC000009056460 554874725 /nfs/dbraw/zinc/87/47/25/554874725.db2.gz ACTYOJDPTKNOLC-LFYBBSHMSA-N -1 0 496.111 3.592 50 10 JHCARM N=C1/C(=C/c2ccc(-c3cccc(C(=O)[O-])c3)o2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21 ZINC000009360685 555123645 /nfs/dbraw/zinc/12/36/45/555123645.db2.gz LLRGWUDKHJMHDY-VFHVDCSJSA-N -1 0 491.529 3.667 50 10 JHCARM COc1ccc(N2C(=O)CC(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)=C2[O-])cc1 ZINC000009494170 555277991 /nfs/dbraw/zinc/27/79/91/555277991.db2.gz GPBROFOQGYPWRH-FGHGPBMPSA-N -1 0 450.541 3.785 50 10 JHCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccc(I)cc1 ZINC000013615004 555536034 /nfs/dbraw/zinc/53/60/34/555536034.db2.gz DXTBZEYXURKTIA-ZROIWOOFSA-N -1 0 467.650 3.523 50 10 JHCARM NC(=O)COc1ccccc1/C=C1/C(=O)[N-]C(=O)N(c2ccc(C34CC5CC(CC(C5)C3)C4)cc2)C1=O ZINC000013915675 555647272 /nfs/dbraw/zinc/64/72/72/555647272.db2.gz ULWQWCZYNYKGJH-FMCGGJTJSA-N -1 0 499.567 3.685 50 10 JHCARM CC(=O)Nc1ccc(OCCn2c(C)c(C=C3C(=O)[N-]C(=O)NC3=O)c3cc(C)ccc32)cc1 ZINC000020235126 555727403 /nfs/dbraw/zinc/72/74/03/555727403.db2.gz IELMJUUETXDJSA-UHFFFAOYSA-N -1 0 460.490 3.885 50 10 JHCARM COC(=O)c1ccccc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)o1 ZINC000012363700 555958941 /nfs/dbraw/zinc/95/89/41/555958941.db2.gz WJYNLRSGIADZCX-CPNJWEJPSA-N -1 0 462.483 3.573 50 10 JHCARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3ccc(F)cc3)CC2)cc1 ZINC000023157553 556025801 /nfs/dbraw/zinc/02/58/01/556025801.db2.gz WFMOHMHOLXJVAZ-HXUWFJFHSA-N -1 0 453.543 3.864 50 10 JHCARM CCOC(=O)COc1ccc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)cc1OCC ZINC000015930914 556070410 /nfs/dbraw/zinc/07/04/10/556070410.db2.gz CXBATTBZRQKPCH-XDHOZWIPSA-N -1 0 452.463 3.532 50 10 JHCARM CC(=C\c1ccccc1)/C=C1/SC(=S)N(CC(=O)Nc2ccc(C(=O)[O-])c(O)c2)C1=O ZINC000027530465 556290681 /nfs/dbraw/zinc/29/06/81/556290681.db2.gz IBFFIKOTIRTAGU-BUHHDHKDSA-N -1 0 454.529 3.877 50 10 JHCARM O=C([O-])c1cc(O)ccc1NC(=O)CCCN1C(=O)/C(=C/c2ccc(F)cc2)SC1=S ZINC000054360703 569590223 /nfs/dbraw/zinc/59/02/23/569590223.db2.gz XHGZBJVDTKNOKC-YVLHZVERSA-N -1 0 460.508 3.850 50 10 JHCARM O=C1C[C@@H](c2ccccc2F)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221010 569738619 /nfs/dbraw/zinc/73/86/19/569738619.db2.gz ITVWHTDUBAHWBW-LBPRGKRZSA-N -1 0 450.374 3.863 50 10 biogenic JHCARM COC(=O)C[C@@H](c1ccc(OC)c(O)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221241 569738781 /nfs/dbraw/zinc/73/87/81/569738781.db2.gz XNSFJGCTDFIGNW-HNNXBMFYSA-N -1 0 478.453 3.986 50 10 biogenic JHCARM O=C1C[C@@H](c2ccc(F)cc2)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221680 569739147 /nfs/dbraw/zinc/73/91/47/569739147.db2.gz GDWIULRWBOUZOM-ZDUSSCGKSA-N -1 0 450.374 3.863 50 10 biogenic JHCARM O=C(CCCN1C(=O)/C(=C/c2ccc3c(c2)OCO3)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000035984032 569742884 /nfs/dbraw/zinc/74/28/84/569742884.db2.gz MMCHCWGFGMYKDU-NVMNQCDNSA-N -1 0 487.515 3.649 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(I)cc1 ZINC000101350881 569794098 /nfs/dbraw/zinc/79/40/98/569794098.db2.gz GWAGRKITHUPGSL-NTEUORMPSA-N -1 0 467.650 3.523 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)c(F)c1 ZINC000001128817 194038056 /nfs/dbraw/zinc/03/80/56/194038056.db2.gz VUGDGYOGRWXFKJ-LFIBNONCSA-N -1 0 458.287 3.855 50 10 JHCARM COc1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=S)N(c4ccccc4F)C3=O)c2C)c([N+](=O)[O-])c1 ZINC000001137552 194042808 /nfs/dbraw/zinc/04/28/08/194042808.db2.gz AWYVXAUXMDPDFU-BOPFTXTBSA-N -1 0 494.504 3.981 50 10 JHCARM Cc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc4c(cc3[N+](=O)[O-])OCO4)C2=O)ccc1Br ZINC000001211859 194071448 /nfs/dbraw/zinc/07/14/48/194071448.db2.gz FRXNDEDUALOUHP-LFYBBSHMSA-N -1 0 474.223 3.901 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c(Br)cc1O ZINC000001215371 194072750 /nfs/dbraw/zinc/07/27/50/194072750.db2.gz PJEITASMQQZVAY-OVCLIPMQSA-N -1 0 459.296 3.837 50 10 JHCARM Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1ccc(C(=O)[O-])cc1 ZINC000009434678 194781281 /nfs/dbraw/zinc/78/12/81/194781281.db2.gz IGBFDMWQCSCKOV-LPYMAVHISA-N -1 0 472.501 3.632 50 10 JHCARM CC(C)(C)OC(=O)C[C@@H]([NH2+]Cc1c([O-])ccc2c(=O)c(Oc3ccccc3)coc21)C(=O)[O-] ZINC000012296216 518798334 /nfs/dbraw/zinc/79/83/34/518798334.db2.gz NLVYHRJWYJLFLS-QGZVFWFLSA-N -1 0 455.463 3.566 50 10 biogenic JHCARM CCOC(=O)COc1ccc(Br)cc1/C=C1/C(=O)[N-]N(c2cccc(Cl)c2)C1=O ZINC000016667483 520801372 /nfs/dbraw/zinc/80/13/72/520801372.db2.gz DIUPGRBVFQAROY-SXGWCWSVSA-N -1 0 479.714 3.506 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1cccs1 ZINC000016193668 521962496 /nfs/dbraw/zinc/96/24/96/521962496.db2.gz WBKAHUJAORHSMD-SFQUDFHCSA-N -1 0 462.483 3.638 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000002220245 554100325 /nfs/dbraw/zinc/10/03/25/554100325.db2.gz QWOLTQTVADBTRU-STZFKDTASA-N -1 0 476.485 3.716 50 10 JHCARM COC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3cc(C)cc(C)c3)C1=O)CCCC2 ZINC000008496922 554600893 /nfs/dbraw/zinc/60/08/93/554600893.db2.gz DBDVFNJYOFBAMO-LFIBNONCSA-N -1 0 469.588 3.774 50 10 JHCARM COc1cccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)c1 ZINC000008819181 554703822 /nfs/dbraw/zinc/70/38/22/554703822.db2.gz PGJOMAKENPNBAH-WQRHYEAKSA-N -1 0 473.532 3.929 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc(OC)c1OCCOc1ccccc1C ZINC000008952242 554835788 /nfs/dbraw/zinc/83/57/88/554835788.db2.gz VRBBKZNKSGBIKV-RCCKNPSSSA-N -1 0 474.513 3.931 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3C)C2=O)c(Br)cc1O ZINC000009323243 555096558 /nfs/dbraw/zinc/09/65/58/555096558.db2.gz KFGLZGNHJUYABR-MDWZMJQESA-N -1 0 461.337 3.693 50 10 JHCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000012364215 555959298 /nfs/dbraw/zinc/95/92/98/555959298.db2.gz LJPXKCVSZOLRGV-ULJHMMPZSA-N -1 0 470.529 3.597 50 10 JHCARM CC1=NN(c2cccc3ccccc32)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(Cl)c2)c1=O ZINC000017136189 556223802 /nfs/dbraw/zinc/22/38/02/556223802.db2.gz VUDKLCYYRDLMAX-UYRXBGFRSA-N -1 0 472.888 3.844 50 10 JHCARM O=C(NN1C(=O)/C(=C/C=C/c2ccc([N+](=O)[O-])cc2)SC1=S)c1ccc([N+](=O)[O-])cc1 ZINC000017186422 556235547 /nfs/dbraw/zinc/23/55/47/556235547.db2.gz CCCGQNXVKHXRGP-HMFGGZQFSA-N -1 0 456.461 3.605 50 10 JHCARM CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000027550313 556296539 /nfs/dbraw/zinc/29/65/39/556296539.db2.gz JGQRJTSOVVHPFX-YBEGLDIGSA-N -1 0 474.922 3.962 50 10 JHCARM CCOC(=O)COc1ccc(Br)cc1/C=C1\C(=O)[N-]N(c2cccc(Cl)c2)C1=O ZINC000028632273 556338509 /nfs/dbraw/zinc/33/85/09/556338509.db2.gz DIUPGRBVFQAROY-CXUHLZMHSA-N -1 0 479.714 3.506 50 10 JHCARM COc1ccc(-c2c(=O)c3ccc([O-])c(CN4CCN(C)CC4)c3oc2C(F)(F)F)cc1OC ZINC000019791707 556370767 /nfs/dbraw/zinc/37/07/67/556370767.db2.gz LWPSLKAYVHEWGL-UHFFFAOYSA-N -1 0 478.467 3.949 50 10 biogenic JHCARM COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3[N-]S(=O)(=O)c3cccs3)CC2)cc1 ZINC000032961937 569602572 /nfs/dbraw/zinc/60/25/72/569602572.db2.gz NZZYBQILCRZAKH-UHFFFAOYSA-N -1 0 473.576 3.582 50 10 JHCARM O=c1sc2cc([N-]S(=O)(=O)c3cccc4nsnc43)ccc2n1Cc1ccccc1 ZINC000064727888 569625076 /nfs/dbraw/zinc/62/50/76/569625076.db2.gz LLCPRUVOTPDTSN-UHFFFAOYSA-N -1 0 454.558 3.917 50 10 JHCARM COc1cc([C@H]2CC(=O)Nc3c(C(=O)[O-])cn(-c4cccc(Cl)c4)c32)c(OC)c(O)c1O ZINC000066091438 569677008 /nfs/dbraw/zinc/67/70/08/569677008.db2.gz BNYMNMUVBFJULL-GFCCVEGCSA-N -1 0 458.854 3.731 50 10 JHCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@H](c2cc3ccccc3[nH]c2=O)CC(=O)O1 ZINC000096115166 569734288 /nfs/dbraw/zinc/73/42/88/569734288.db2.gz YYTPPRPZIOXMJZ-AWEZNQCLSA-N -1 0 483.432 3.859 50 10 biogenic JHCARM CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1 ZINC000035973983 569740002 /nfs/dbraw/zinc/74/00/02/569740002.db2.gz VLEXAXDGUBBUMK-WQRHYEAKSA-N -1 0 473.532 3.929 50 10 JHCARM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3cccc(C)c3)C1=O)CCCC2 ZINC000101350210 569794009 /nfs/dbraw/zinc/79/40/09/569794009.db2.gz TYSIHVAGESVBKJ-FOWTUZBSSA-N -1 0 453.520 3.691 50 10 JHCARM COc1ccc(N=Nc2c(NS(=O)(=O)c3ccc(C)cc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000102101787 569809707 /nfs/dbraw/zinc/80/97/07/569809707.db2.gz JUURTHRQKLTTIT-JOWZZTKRSA-N -1 0 463.519 3.795 50 10 JHCARM Cc1ccccc1Oc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCC(=O)[O-])C1=O ZINC000009158548 194575261 /nfs/dbraw/zinc/57/52/61/194575261.db2.gz ZFPDJUKMUHQXCM-LGMDPLHJSA-N -1 0 481.555 3.861 50 10 JHCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000096246897 130002078 /nfs/dbraw/zinc/00/20/78/130002078.db2.gz TUZHFBKVXLMVFF-KOEQRZSOSA-N -1 0 484.556 3.593 50 10 JHCARM CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1Cl ZINC000001201595 520798472 /nfs/dbraw/zinc/79/84/72/520798472.db2.gz YTNVSJOSRQYHMI-NVNXTCNLSA-N -1 0 493.299 3.610 50 10 JHCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(OCCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000016266937 521488710 /nfs/dbraw/zinc/48/87/10/521488710.db2.gz PSPFVBOHJZYOCA-QJOMJCCJSA-N -1 0 486.524 3.955 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)ccc3C)C2=O)cc(Br)c1OC ZINC000001182450 521963228 /nfs/dbraw/zinc/96/32/28/521963228.db2.gz KELHPDDQCWEPGJ-RIYZIHGNSA-N -1 0 459.296 3.750 50 10 JHCARM COc1ccc(/C=C2\C(=O)[N-]N(c3ccc(I)cc3)C2=O)cc1Br ZINC000033395552 523416993 /nfs/dbraw/zinc/41/69/93/523416993.db2.gz QYEQYTVVHHSEEA-MDWZMJQESA-N -1 0 499.102 3.524 50 10 JHCARM COc1ccc(OC)c(S(=O)(=O)[N-]c2ccc(NS(=O)(=O)c3ccc(C)cc3)cc2)c1 ZINC000020368328 524880055 /nfs/dbraw/zinc/88/00/55/524880055.db2.gz PGZRGLWDEQSMPZ-UHFFFAOYSA-N -1 0 462.549 3.614 50 10 JHCARM COc1cc(N2C(=O)[N-]C(=O)C(=Cc3cnc(-c4ccccc4)nc3)C2=O)cc(OC)c1OC ZINC000001179932 553928108 /nfs/dbraw/zinc/92/81/08/553928108.db2.gz OVVODLRIYGIOSS-RQZCQDPDSA-N -1 0 460.446 3.676 50 10 JHCARM CCc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000006038770 554500660 /nfs/dbraw/zinc/50/06/60/554500660.db2.gz LTLTWKRSZUZOMQ-SFHVURJKSA-N -1 0 473.469 3.922 50 10 JHCARM CCOc1ccc(N2C(=O)/C(=C\c3ccc(N(C)C)c(Br)c3)C(=O)[N-]C2=S)cc1 ZINC000006387849 554532836 /nfs/dbraw/zinc/53/28/36/554532836.db2.gz IVDUBLMHCXIYCS-WJDWOHSUSA-N -1 0 474.380 3.745 50 10 JHCARM CCOc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)cc1 ZINC000008871928 554767871 /nfs/dbraw/zinc/76/78/71/554767871.db2.gz UEKRIDQPWNLRDS-SFHVURJKSA-N -1 0 489.468 3.758 50 10 JHCARM N=C1/C(=C/c2ccc(-c3ccc(C(=O)[O-])cc3)o2)C(=O)N=C2SC(CC(=O)N3CCCCC3)=NN21 ZINC000009282032 555051633 /nfs/dbraw/zinc/05/16/33/555051633.db2.gz ADUORGRYVJCJPM-VFHVDCSJSA-N -1 0 491.529 3.667 50 10 JHCARM O=C([O-])CN1C(=O)/C(=C\c2ccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])cc2)SC1=S ZINC000009296642 555073462 /nfs/dbraw/zinc/07/34/62/555073462.db2.gz PDLAEVKFEODDDQ-VIZOYTHASA-N -1 0 461.433 3.581 50 10 JHCARM Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000013524324 555486720 /nfs/dbraw/zinc/48/67/20/555486720.db2.gz JLVGEQMKLSAPSI-LPYMAVHISA-N -1 0 472.501 3.632 50 10 JHCARM CCOC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c2C)cc1 ZINC000013616248 555536266 /nfs/dbraw/zinc/53/62/66/555536266.db2.gz ZSUOTBSXQYUQSI-PXLXIMEGSA-N -1 0 457.486 3.937 50 10 JHCARM CC(=O)Oc1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=S)N(c4ccccc4)C3=O)c2C)cc1 ZINC000013616227 555536294 /nfs/dbraw/zinc/53/62/94/555536294.db2.gz KTCHYVIBOHSNBC-HYARGMPZSA-N -1 0 459.527 3.851 50 10 JHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCCOc1ccc([C@@H](C)CC)cc1 ZINC000013942729 555654156 /nfs/dbraw/zinc/65/41/56/555654156.db2.gz NGNYQRIUNFNEHY-INIZCTEOSA-N -1 0 452.507 3.806 50 10 JHCARM COc1cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(Br)cc1O ZINC000020227996 555718409 /nfs/dbraw/zinc/71/84/09/555718409.db2.gz TUWYEIXANPOUDR-POHAHGRESA-N -1 0 451.273 3.974 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(Br)cc1O ZINC000015013098 555854790 /nfs/dbraw/zinc/85/47/90/555854790.db2.gz WCIVUWWVJPCERO-XGICHPGQSA-N -1 0 465.687 3.792 50 10 JHCARM COc1ccc(OCCOc2ccc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)cc2)cc1 ZINC000015800250 556008402 /nfs/dbraw/zinc/00/84/02/556008402.db2.gz OURUFFYSELZVAL-QJOMJCCJSA-N -1 0 458.470 3.819 50 10 JHCARM Cc1cccc(OCCOCCOc2ccccc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)c1 ZINC000027531685 556292018 /nfs/dbraw/zinc/29/20/18/556292018.db2.gz AYWCRDNMOVFGHV-LYBHJNIJSA-N -1 0 458.514 3.931 50 10 JHCARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)cc1O ZINC000054360701 569590178 /nfs/dbraw/zinc/59/01/78/569590178.db2.gz PUDLPTHKLSPKBR-YVLHZVERSA-N -1 0 460.508 3.850 50 10 JHCARM COC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3C[N@@H+]3CCC[C@H](C(=O)[O-])C3)c2=O)cc1 ZINC000094993358 569721495 /nfs/dbraw/zinc/72/14/95/569721495.db2.gz YTZUOLNTWPMTNW-INIZCTEOSA-N -1 0 467.474 3.683 50 10 JHCARM CCOc1cc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)ccc1O ZINC000096220977 569738500 /nfs/dbraw/zinc/73/85/00/569738500.db2.gz LIZHILMORZLAAM-CYBMUJFWSA-N -1 0 492.436 3.828 50 10 biogenic JHCARM CC(C)n1nccc1[C@@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221586 569738989 /nfs/dbraw/zinc/73/89/89/569738989.db2.gz NXVYZUMNFNZRBN-LBPRGKRZSA-N -1 0 464.430 3.501 50 10 biogenic JHCARM COc1ccc(N2C(=O)[C@@H]3ON(c4cccc([N+](=O)[O-])c4)[C@@H](c4ccc(N(C)C)cc4)[C@@H]3C2=O)cc1 ZINC000102739432 569818873 /nfs/dbraw/zinc/81/88/73/569818873.db2.gz GPSBPCRAJCYULB-KMDXXIMOSA-N -1 0 488.500 3.721 50 10 JHCARM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3ccccc3F)C1=O)CCCC2 ZINC000105058362 569852614 /nfs/dbraw/zinc/85/26/14/569852614.db2.gz GMKKXIZPFSTXNE-QBFSEMIESA-N -1 0 473.551 3.686 50 10 JHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(OC)cc3Br)C2=O)cc1 ZINC000001079078 194019599 /nfs/dbraw/zinc/01/95/99/194019599.db2.gz SIPHTUPAOCWGRF-OQLLNIDSSA-N -1 0 475.295 3.531 50 10 JHCARM O=C([O-])CCCCCN1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000001766012 194135297 /nfs/dbraw/zinc/13/52/97/194135297.db2.gz DEDVVEIHWCTVFF-YPKPFQOOSA-N -1 0 455.355 3.618 50 10 JHCARM COc1cc(N2CCOCC2)ccc1/C=C1\C(=O)[N-]C(=S)N(c2cc(Cl)cc(Cl)c2)C1=O ZINC000096234508 130001409 /nfs/dbraw/zinc/00/14/09/130001409.db2.gz OCXXTBYRBDTDBK-QGMBQPNBSA-N -1 0 492.384 3.670 50 10 JHCARM CCc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(C(=O)[O-])c(O)c3)C2=O)cc1 ZINC000002454552 523873521 /nfs/dbraw/zinc/87/35/21/523873521.db2.gz WTJKOMZDADQXPV-WQRHYEAKSA-N -1 0 456.545 3.883 50 10 JHCARM Cc1oc2cc3oc(=O)c(CCC(=O)N[C@@H](Cc4ccc(O)c(O)c4)C(=O)[O-])c(C)c3cc2c1C ZINC000002111079 526780662 /nfs/dbraw/zinc/78/06/62/526780662.db2.gz RGIHJCVIHAJYPD-IBGZPJMESA-N -1 0 479.485 3.620 50 10 biogenic JHCARM O=C1[N-]C(=S)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2 ZINC000000653730 553734225 /nfs/dbraw/zinc/73/42/25/553734225.db2.gz FHPLSFWKHMHLJX-LFYBBSHMSA-N -1 0 465.712 3.663 50 10 JHCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)o1 ZINC000019877633 555524612 /nfs/dbraw/zinc/52/46/12/555524612.db2.gz XPBZGPXIGORBIQ-GZTJUZNOSA-N -1 0 467.434 3.834 50 10 JHCARM Cc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CCS(=O)(=O)[O-])C2=O)cc1 ZINC000019878963 555524864 /nfs/dbraw/zinc/52/48/64/555524864.db2.gz XEFPJRJQIDICJP-CPNJWEJPSA-N -1 0 485.612 3.937 50 10 JHCARM Cc1c(Cl)cccc1N1C(=O)/C(=C/c2ccc(I)o2)C(=O)[N-]C1=S ZINC000013940344 555650961 /nfs/dbraw/zinc/65/09/61/555650961.db2.gz GMOCJLLFVSOVGS-JXMROGBWSA-N -1 0 472.691 3.677 50 10 JHCARM CCc1nc2sc([C@@H](c3ccc([N+](=O)[O-])cc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854970 555962138 /nfs/dbraw/zinc/96/21/38/555962138.db2.gz HQUMPICVTGXLKW-OAQYLSRUSA-N -1 0 494.577 3.887 50 10 JHCARM O=C([O-])c1cc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3F)SC2=S)ccc1O ZINC000054360660 569590082 /nfs/dbraw/zinc/59/00/82/569590082.db2.gz NURWZFKBXVAOQE-YVLHZVERSA-N -1 0 460.508 3.850 50 10 JHCARM O=C([O-])c1ccc(/C=C2/SC(=S)N(NC(=O)c3ccccc3Br)C2=O)cc1 ZINC000035649019 569705829 /nfs/dbraw/zinc/70/58/29/569705829.db2.gz WYPRIGQXCYXSTG-NTEUORMPSA-N -1 0 463.334 3.694 50 10 JHCARM COc1cc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc2c1OCO2 ZINC000096114578 569733699 /nfs/dbraw/zinc/73/36/99/569733699.db2.gz PCMVQZRTFDXQGU-ZDUSSCGKSA-N -1 0 490.420 3.755 50 10 biogenic JHCARM CN1C(=O)/C(=C\c2cc(Br)c(OCC(=O)[O-])c(Br)c2)SC1=S ZINC000098086447 569750430 /nfs/dbraw/zinc/75/04/30/569750430.db2.gz WHMGEGKGNRVPRX-RUDMXATFSA-N -1 0 467.160 3.506 50 10 JHCARM CCOC(=O)c1[nH]c2ccccc2c1C=C1C(=O)[N-]C(=O)N(c2cc(OC)ccc2OC)C1=O ZINC000038175967 569800034 /nfs/dbraw/zinc/80/00/34/569800034.db2.gz WZGJCXOMHLPWNM-VBKFSLOCSA-N -1 0 463.446 3.869 50 10 JHCARM Cc1ccc(NC(=O)COc2ccccc2/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1 ZINC000000658448 193881458 /nfs/dbraw/zinc/88/14/58/193881458.db2.gz NGYQSMLTNVWJSM-STZFKDTASA-N -1 0 489.528 3.983 50 10 JHCARM COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(Cl)cc3)c([O-])cc2C)cc1 ZINC000001071981 194016207 /nfs/dbraw/zinc/01/62/07/194016207.db2.gz UBVWFQOBCAAJRP-UHFFFAOYSA-N -1 0 467.952 3.996 50 10 JHCARM O=C([O-])c1ccc(/C=C2\SC(=S)N(NC(=O)c3ccc(Br)cc3)C2=O)cc1 ZINC000001093861 194022848 /nfs/dbraw/zinc/02/28/48/194022848.db2.gz YJMNVFJVDBLWSW-ZROIWOOFSA-N -1 0 463.334 3.694 50 10 JHCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cn(CCOc2ccccc2)c2ccccc12 ZINC000001100012 194024156 /nfs/dbraw/zinc/02/41/56/194024156.db2.gz IKLLEPFCHMJQSG-JCMHNJIXSA-N -1 0 455.470 3.975 50 10 JHCARM Cc1oc2c(ccc([O-])c2C[N@@H+]2CCC[C@@H]2C(=O)[O-])c(=O)c1-c1ccc2c(c1)OCCCO2 ZINC000012657374 195078387 /nfs/dbraw/zinc/07/83/87/195078387.db2.gz OLGWJMXQAJFNQU-GOSISDBHSA-N -1 0 451.475 3.684 50 10 biogenic JHCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(N2CCCCC2)o1 ZINC000001186747 527056441 /nfs/dbraw/zinc/05/64/41/527056441.db2.gz DXWDBHPDAXXHDW-FOWTUZBSSA-N -1 0 460.353 3.864 50 10 JHCARM Cn1c2cc([N-]S(=O)(=O)c3cccc4nsnc43)c(Sc3ccccc3)cc2n(C)c1=O ZINC000021883929 527097066 /nfs/dbraw/zinc/09/70/66/527097066.db2.gz MHMMBTWADXNNRF-UHFFFAOYSA-N -1 0 483.600 3.834 50 10 JHCARM CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000000642271 553724202 /nfs/dbraw/zinc/72/42/02/553724202.db2.gz GTIAYSGDORMPDZ-RIYZIHGNSA-N -1 0 479.327 3.827 50 10 JHCARM COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccc(OC)c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000000660425 553738840 /nfs/dbraw/zinc/73/88/40/553738840.db2.gz FZBCJTJNNIACIB-XKZIYDEJSA-N -1 0 461.543 3.943 50 10 JHCARM O=C1[N-]N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C1\C(=O)Nc2ccc(Br)cc21 ZINC000000753948 553777502 /nfs/dbraw/zinc/77/75/02/553777502.db2.gz RCWHJVOFKFISQQ-YPKPFQOOSA-N -1 0 453.079 3.540 50 10 JHCARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C/C=C/c1ccccc1Cl ZINC000000824585 553787520 /nfs/dbraw/zinc/78/75/20/553787520.db2.gz GHQLUVGEZBESMU-PVZSTHCMSA-N -1 0 450.663 3.962 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000002333348 554152402 /nfs/dbraw/zinc/15/24/02/554152402.db2.gz CLIRACBSFJORLY-JAIQZWGSSA-N -1 0 487.424 3.569 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(-c4ccc(OC)cc4[N+](=O)[O-])o3)C2=O)cc1 ZINC000006645260 554557449 /nfs/dbraw/zinc/55/74/49/554557449.db2.gz XNOUEKKJXPPLFG-WQRHYEAKSA-N -1 0 463.402 3.538 50 10 JHCARM COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c(Br)cc1OC(C)=O ZINC000008432715 554586205 /nfs/dbraw/zinc/58/62/05/554586205.db2.gz RGBYPEBZZJYWBZ-LZYBPNLTSA-N -1 0 473.279 3.887 50 10 JHCARM O=C([O-])COc1ccc(Br)cc1/C=C1\SC(=S)N(Cc2cccnc2)C1=O ZINC000008916003 554810288 /nfs/dbraw/zinc/81/02/88/554810288.db2.gz IYCJJVVXEHZJHE-CHHVJCJISA-N -1 0 465.350 3.709 50 10 in-vitro JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCCOc3ccccc3OC)C2=O)cc1 ZINC000008983542 554847692 /nfs/dbraw/zinc/84/76/92/554847692.db2.gz UHGSLJLPPAQLLN-FXBPSFAMSA-N -1 0 488.496 3.828 50 10 JHCARM COc1cccc(OCCOc2ccc(/C=C3/C(=O)[N-]N(c4ccccc4)C3=O)cc2OC)c1 ZINC000009045551 554870092 /nfs/dbraw/zinc/87/00/92/554870092.db2.gz VSAIVVBTUFNRHL-JCMHNJIXSA-N -1 0 460.486 3.623 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3CCOc3ccccc3)C2=O)cc1Cl ZINC000009057244 554876461 /nfs/dbraw/zinc/87/64/61/554876461.db2.gz XUHDGRAAVVOZKB-RGEXLXHISA-N -1 0 465.893 3.896 50 10 JHCARM COC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000009309904 555085414 /nfs/dbraw/zinc/08/54/14/555085414.db2.gz BTSQXFOZHSVEGV-ZROIWOOFSA-N -1 0 472.284 3.788 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000009310354 555085979 /nfs/dbraw/zinc/08/59/79/555085979.db2.gz AWBASLJLBZRVGM-KGENOOAVSA-N -1 0 458.470 3.949 50 10 JHCARM O=C([O-])CN1C(=O)/C(=C\c2cn(CC(=O)Nc3ccc(F)cc3)c3ccccc23)SC1=S ZINC000009310666 555086823 /nfs/dbraw/zinc/08/68/23/555086823.db2.gz QRGTXHJJNNLYPZ-GIJQJNRQSA-N -1 0 469.519 3.705 50 10 JHCARM O=C1[N-]C(=O)N(c2ccccc2F)C(=O)C1=Cc1cc(Br)c(N2CCOCC2)o1 ZINC000009320206 555095181 /nfs/dbraw/zinc/09/51/81/555095181.db2.gz DIYRXGADUWZVFA-XFXZXTDPSA-N -1 0 464.247 3.525 50 10 JHCARM O=C1CC(N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)=C([O-])N1c1ccc(F)cc1 ZINC000009833257 555535595 /nfs/dbraw/zinc/53/55/95/555535595.db2.gz SSNBKXTVRXTIGT-BDLODKHMSA-N -1 0 451.504 3.840 50 10 JHCARM Cc1cc(C)cc(Oc2nc3ccccn3c(=O)c2/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)c1 ZINC000013759475 555612554 /nfs/dbraw/zinc/61/25/54/555612554.db2.gz HYQOSKUCZBWOQQ-ATVHPVEESA-N -1 0 481.555 3.780 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c(Br)c(Br)c1O ZINC000013914113 555646110 /nfs/dbraw/zinc/64/61/10/555646110.db2.gz ZWFIMXWOBSEVGL-YRNVUSSQSA-N -1 0 496.111 3.592 50 10 JHCARM COc1ccc(-n2cccc2/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc1 ZINC000014010758 555670374 /nfs/dbraw/zinc/67/03/74/555670374.db2.gz WWXSJZTWHCUVEB-CPNJWEJPSA-N -1 0 466.291 3.915 50 10 JHCARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3cccc(F)c3)CC2)cc1 ZINC000023157435 556025802 /nfs/dbraw/zinc/02/58/02/556025802.db2.gz LHOOIAWHCZSBKY-HXUWFJFHSA-N -1 0 453.543 3.864 50 10 JHCARM Cc1cc(C(=O)[O-])cc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)c1C ZINC000013079232 556278373 /nfs/dbraw/zinc/27/83/73/556278373.db2.gz RTKZRUCMLVSGFY-UHFFFAOYSA-N -1 0 478.523 3.742 50 10 JHCARM COC(=O)C[C@H](c1cccs1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115683 569734717 /nfs/dbraw/zinc/73/47/17/569734717.db2.gz VQDAYISBOQHSOV-LLVKDONJSA-N -1 0 470.455 3.745 50 10 biogenic JHCARM COc1cccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1OC ZINC000096221050 569738633 /nfs/dbraw/zinc/73/86/33/569738633.db2.gz OYGBCIRIGJZDBY-ZDUSSCGKSA-N -1 0 492.436 3.741 50 10 biogenic JHCARM COC(=O)c1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096220988 569738683 /nfs/dbraw/zinc/73/86/83/569738683.db2.gz UQUFLXLZNHAOQE-CQSZACIVSA-N -1 0 490.420 3.510 50 10 biogenic JHCARM COC(=O)C[C@H](c1ccc(F)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096222374 569739429 /nfs/dbraw/zinc/73/94/29/569739429.db2.gz KTQUUMDHURNNDU-CQSZACIVSA-N -1 0 482.416 3.822 50 10 biogenic JHCARM CCc1ccc(OCCCNC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)cc1 ZINC000100556668 569764432 /nfs/dbraw/zinc/76/44/32/569764432.db2.gz PEBXHRHWMDRBCC-RGEXLXHISA-N -1 0 461.440 3.793 50 10 JHCARM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3ccc(F)cc3)C1=O)CCCC2 ZINC000103748750 569837662 /nfs/dbraw/zinc/83/76/62/569837662.db2.gz RQSWPHQVVDXLRY-PTNGSMBKSA-N -1 0 473.551 3.686 50 10 JHCARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccn1-c1cccc([N+](=O)[O-])c1 ZINC000001125138 194035631 /nfs/dbraw/zinc/03/56/31/194035631.db2.gz FXCGQHBSLDZMEG-PDGQHHTCSA-N -1 0 453.252 3.609 50 10 JHCARM O=C1[N-]N(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 ZINC000001187266 194065026 /nfs/dbraw/zinc/06/50/26/194065026.db2.gz QPORCHKCDQHFKS-OQLLNIDSSA-N -1 0 468.252 3.598 50 10 JHCARM COc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCCOc1ccc(Cl)c(C)c1 ZINC000002977813 194191945 /nfs/dbraw/zinc/19/19/45/194191945.db2.gz UNVNHXLWMWKGPS-UHFFFAOYSA-N -1 0 465.289 3.518 50 10 JHCARM O=C([O-])CN1C(=O)/C(=C\c2ccc(-c3ccc(I)cc3)o2)SC1=S ZINC000003044018 194216056 /nfs/dbraw/zinc/21/60/56/194216056.db2.gz MDBKPDBIBPQOHO-NTUHNPAUSA-N -1 0 471.297 3.837 50 10 JHCARM COc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003765901 194360024 /nfs/dbraw/zinc/36/00/24/194360024.db2.gz UWBNVQQVMRYCQP-FRKPEAEDSA-N -1 0 491.459 3.590 50 10 JHCARM COc1cc(/C=C2/SC(=S)N(NC(=O)c3ccc(C)cc3Cl)C2=O)ccc1OCC(=O)[O-] ZINC000009235431 194621546 /nfs/dbraw/zinc/62/15/46/194621546.db2.gz HTESTHIJMTXEPC-RQZCQDPDSA-N -1 0 492.962 3.667 50 10 JHCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3cccc(F)c3)C2=O)ccc1OC(=O)c1cccs1 ZINC000016276377 520623297 /nfs/dbraw/zinc/62/32/97/520623297.db2.gz PAKMYNHOWDHSEA-BOPFTXTBSA-N -1 0 452.463 3.967 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)cc(I)c1OC ZINC000033675186 520628571 /nfs/dbraw/zinc/62/85/71/520628571.db2.gz LQPKHJQLVXXDMK-RIYZIHGNSA-N -1 0 498.704 3.813 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)ccc1OC(=O)c1cccs1 ZINC000016247817 521946392 /nfs/dbraw/zinc/94/63/92/521946392.db2.gz BMKURPOEYNTTMJ-WJDWOHSUSA-N -1 0 466.446 3.781 50 10 JHCARM COc1cc(C=C2C(=O)N(c3ccccc3)C(=S)N(c3ccccc3)C2=O)ccc1OCC(=O)[O-] ZINC000015012152 522310101 /nfs/dbraw/zinc/31/01/01/522310101.db2.gz TVFFUNMOKBXSRL-UHFFFAOYSA-N -1 0 488.521 3.907 50 10 JHCARM Cc1ccccc1N1C(=O)/C(=C/c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C(=O)[N-]C1=S ZINC000002115113 554053155 /nfs/dbraw/zinc/05/31/55/554053155.db2.gz UMBHGEQENQILSI-KGENOOAVSA-N -1 0 499.592 3.940 50 10 biogenic JHCARM COc1ccccc1OCCn1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)c2ccccc21 ZINC000002229551 554104787 /nfs/dbraw/zinc/10/47/87/554104787.db2.gz UFQGPQYKGOQUDV-QNGOZBTKSA-N -1 0 485.496 3.984 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccc(OCCOc4ccccc4)c3)C2=O)cc1 ZINC000006645270 554557785 /nfs/dbraw/zinc/55/77/85/554557785.db2.gz PHOCRPHWIKBTNO-QJOMJCCJSA-N -1 0 458.470 3.819 50 10 JHCARM CCCOc1ccc(CN2C(=O)[N-]C(=O)/C(=C\c3ccc(OCC)c(OCC)c3)C2=O)cc1OC ZINC000008430122 554583232 /nfs/dbraw/zinc/58/32/32/554583232.db2.gz ARXNAFUTTSHLTI-CPNJWEJPSA-N -1 0 482.533 3.943 50 10 JHCARM COc1ccc(OC)c(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC)c(Br)c3)C2=O)c1 ZINC000008743463 554646186 /nfs/dbraw/zinc/64/61/86/554646186.db2.gz AXLGCSVCKNRFJI-MDWZMJQESA-N -1 0 461.268 3.982 50 10 JHCARM CC(=O)NCCc1c(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)[nH]c2ccccc21 ZINC000009281511 555050783 /nfs/dbraw/zinc/05/07/83/555050783.db2.gz HJFVMIIGXOWQFD-STZFKDTASA-N -1 0 458.518 3.636 50 10 JHCARM Cc1cc(/C=C2/C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000009763819 555489423 /nfs/dbraw/zinc/48/94/23/555489423.db2.gz YAQDAOLLUCARQY-ULJHMMPZSA-N -1 0 476.577 3.725 50 10 JHCARM CCOc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3ccc(O)c(C(=O)[O-])c3)C2=O)cc1 ZINC000013606952 555531026 /nfs/dbraw/zinc/53/10/26/555531026.db2.gz QYWACSCGRSRNNU-WQRHYEAKSA-N -1 0 472.544 3.719 50 10 JHCARM Cc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000022215336 555884910 /nfs/dbraw/zinc/88/49/10/555884910.db2.gz IRNCTCVXMBDKAC-WOJGMQOQSA-N -1 0 464.478 3.973 50 10 JHCARM Cc1c(/C=C2/C(=O)[N-]C(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c2ccccc2n1CC(N)=O ZINC000022239139 555894722 /nfs/dbraw/zinc/89/47/22/555894722.db2.gz YLTXSGFHMFGEJH-MFOYZWKCSA-N -1 0 487.368 3.573 50 10 JHCARM COC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000015769791 555988393 /nfs/dbraw/zinc/98/83/93/555988393.db2.gz BTSQXFOZHSVEGV-NTEUORMPSA-N -1 0 472.284 3.992 50 10 JHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc([N+](=O)[O-])c3)C2=O)cc(Br)c1O ZINC000015837695 556021284 /nfs/dbraw/zinc/02/12/84/556021284.db2.gz RGSZJEULJXLMPH-AWNIVKPZSA-N -1 0 476.239 3.968 50 10 JHCARM O=C([O-])CCN1C(=O)/C(=C2/C(=O)N(Cc3ccccc3Cl)c3ccccc32)SC1=S ZINC000023397331 556051328 /nfs/dbraw/zinc/05/13/28/556051328.db2.gz CYMLFEGTSNSAJQ-ZCXUNETKSA-N -1 0 458.948 3.933 50 10 JHCARM CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(Cl)c2)c1=O ZINC000015930212 556070016 /nfs/dbraw/zinc/07/00/16/556070016.db2.gz TVQQODJUJOYLTB-ZROIWOOFSA-N -1 0 491.718 3.998 50 10 JHCARM Cc1ccc(NC(=O)CN2C(=O)N/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C2=O)cc1 ZINC000026675857 556258703 /nfs/dbraw/zinc/25/87/03/556258703.db2.gz WIVINXOMOZTAJD-UDWIEESQSA-N -1 0 459.458 3.793 50 10 JHCARM O=C([O-])c1cc(NC(=O)CCCN2C(=O)/C(=C/c3ccc(F)cc3)SC2=S)ccc1O ZINC000054360702 569590140 /nfs/dbraw/zinc/59/01/40/569590140.db2.gz HIOHGXVHFBEMKX-YVLHZVERSA-N -1 0 460.508 3.850 50 10 JHCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNN1C(=O)c2cccc3cccc(c32)C1=O ZINC000095537035 569725895 /nfs/dbraw/zinc/72/58/95/569725895.db2.gz IRWAFVFXXNFFAT-GZTJUZNOSA-N -1 0 460.833 3.601 50 10 JHCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1OC ZINC000096221275 569738762 /nfs/dbraw/zinc/73/87/62/569738762.db2.gz DCDGWDFLENLRIY-ZDUSSCGKSA-N -1 0 492.436 3.741 50 10 biogenic JHCARM O=C1C[C@@H](c2cc3ccccc3[nH]c2=O)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221316 569738770 /nfs/dbraw/zinc/73/87/70/569738770.db2.gz DSBXKGFFIZMKHT-ZDUSSCGKSA-N -1 0 499.431 3.565 50 10 biogenic JHCARM COC(=O)C[C@@H](c1ccc(F)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096222372 569739546 /nfs/dbraw/zinc/73/95/46/569739546.db2.gz KTQUUMDHURNNDU-AWEZNQCLSA-N -1 0 482.416 3.822 50 10 biogenic JHCARM Cc1cccc(N2C(=O)[C@@H]3[C@H](c4ccccc4O)[NH2+][C@](Cc4c[nH]c5ccccc45)(C(=O)[O-])[C@H]3C2=O)c1 ZINC000245327399 570065095 /nfs/dbraw/zinc/06/50/95/570065095.db2.gz PMFCFDUUWAOEOT-JLMYGFKKSA-N -1 0 495.535 3.698 50 10 JHCARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C/c3ccccc3Cl)SC2=S)cc1O ZINC000001778108 194138679 /nfs/dbraw/zinc/13/86/79/194138679.db2.gz DPQVFGKVTKCUBF-SXGWCWSVSA-N -1 0 462.936 3.974 50 10 JHCARM Cc1cc(Br)ccc1N1C(=O)/C(=C/c2ccc(O)c(Cl)c2)C(=O)[N-]C1=S ZINC000002958806 194180782 /nfs/dbraw/zinc/18/07/82/194180782.db2.gz KHOHKBIVOSUQTO-KPKJPENVSA-N -1 0 451.729 3.948 50 10 JHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000002945927 194176059 /nfs/dbraw/zinc/17/60/59/194176059.db2.gz YBNWXNZGCWIDPL-UHFFFAOYSA-N -1 0 452.507 3.590 50 10 JHCARM CCOc1cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000003097676 194225561 /nfs/dbraw/zinc/22/55/61/194225561.db2.gz PZZOQUVGDLTMDU-VCHYOVAHSA-N -1 0 474.516 3.858 50 10 JHCARM O=S(=O)([N-]c1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1)c1ccc(F)c(F)c1F ZINC000012605751 195051431 /nfs/dbraw/zinc/05/14/31/195051431.db2.gz DHJHKCRRCCXHLF-UHFFFAOYSA-N -1 0 460.430 3.845 50 10 JHCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000096237061 130002034 /nfs/dbraw/zinc/00/20/34/130002034.db2.gz FQTRKYUYUVJKEZ-KOEQRZSOSA-N -1 0 484.556 3.906 50 10 JHCARM CCOc1cc(Br)c(Br)c(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)c1O ZINC000002076658 520648677 /nfs/dbraw/zinc/64/86/77/520648677.db2.gz CHFHYYRRCCCICH-OQFOIZHKSA-N -1 0 497.186 3.602 50 10 JHCARM COCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(Cc3ccccc3Cl)C2=O)c2ccccc21 ZINC000016267358 523901123 /nfs/dbraw/zinc/90/11/23/523901123.db2.gz FNMLONWVBJOCOI-XDHOZWIPSA-N -1 0 494.935 3.560 50 10 JHCARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3cccc(OC)c3)CC2)cc1 ZINC000023157929 524430987 /nfs/dbraw/zinc/43/09/87/524430987.db2.gz CMHPAIFESAKEAP-OAQYLSRUSA-N -1 0 465.579 3.734 50 10 JHCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=Cc3cn(CC(=O)NCc4cccs4)c4ccccc34)C2=O)c1 ZINC000016265053 524534495 /nfs/dbraw/zinc/53/44/95/524534495.db2.gz CQFBUHZBKHNRGZ-XKZIYDEJSA-N -1 0 498.564 3.994 50 10 JHCARM Cc1ccc(NC(=O)COc2ccc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000009259917 525068763 /nfs/dbraw/zinc/06/87/63/525068763.db2.gz OHCHHUHHKIWSSY-HZHRSRAPSA-N -1 0 469.497 3.987 50 10 JHCARM CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=N)N21 ZINC000033535236 525264574 /nfs/dbraw/zinc/26/45/74/525264574.db2.gz XDKHIYMTLYWMNU-MEOLDJOHSA-N -1 0 493.522 3.917 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000016309478 527047637 /nfs/dbraw/zinc/04/76/37/527047637.db2.gz NYBHAZOVDUAXTI-NTEUORMPSA-N -1 0 450.086 3.878 50 10 JHCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2)C(=O)/C1=C/c1cc2c(cc1Br)OCO2 ZINC000001198461 527055476 /nfs/dbraw/zinc/05/54/76/527055476.db2.gz QTWBUHVGRQQWHU-UUILKARUSA-N -1 0 465.712 3.663 50 10 JHCARM O=c1c2ccc([O-])c(CN3CCN(CCO)CC3)c2oc(C(F)(F)F)c1-c1ccc(Cl)cc1 ZINC000020392444 527462433 /nfs/dbraw/zinc/46/24/33/527462433.db2.gz OBBQPDZNWBFFIJ-UHFFFAOYSA-N -1 0 482.886 3.948 50 10 JHCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3ccc(-c4ccc(C(=O)OC(C)C)cc4)o3)C2=O)cc1 ZINC000000666849 553742893 /nfs/dbraw/zinc/74/28/93/553742893.db2.gz GQFPATPIYXTFJO-KGENOOAVSA-N -1 0 474.469 3.760 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc(Br)c1OC ZINC000000716400 553768727 /nfs/dbraw/zinc/76/87/27/553768727.db2.gz OYAKITMTCANAEA-OQLLNIDSSA-N -1 0 475.364 3.996 50 10 JHCARM CCOC(=O)c1oc2c(ccc([O-])c2C[N@@H+]2CCC[C@H]2C(=O)[O-])c(=O)c1Oc1ccccc1 ZINC000002097562 554041070 /nfs/dbraw/zinc/04/10/70/554041070.db2.gz ZJWJQZNEDYLNOO-KRWDZBQOSA-N -1 0 453.447 3.517 50 10 JHCARM CCCCCCN1C(=O)[N-]C(=O)/C(=C\c2c(C)c3cc4c5c(c3oc2=O)CCCN5CCC4)C1=O ZINC000002152374 554070475 /nfs/dbraw/zinc/07/04/75/554070475.db2.gz QGGDNCUFYVGABC-RCCKNPSSSA-N -1 0 477.561 3.842 50 10 biogenic JHCARM Cc1ccc(C)c(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c1 ZINC000006269498 554523702 /nfs/dbraw/zinc/52/37/02/554523702.db2.gz VYCZVIUCKXHVQJ-SFHVURJKSA-N -1 0 473.469 3.976 50 10 JHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OCC)c(OC)c3)C2=O)cc1 ZINC000006508279 554548085 /nfs/dbraw/zinc/54/80/85/554548085.db2.gz VYROHTIGWPQNHS-YBEGLDIGSA-N -1 0 489.322 3.922 50 10 JHCARM COc1ccccc1/C=C1\SC(=S)N(CCC(=O)Nc2cc([N+](=O)[O-])ccc2[O-])C1=O ZINC000008819312 554704397 /nfs/dbraw/zinc/70/43/97/554704397.db2.gz QQYKDESDUIXREJ-YVLHZVERSA-N -1 0 459.505 3.539 50 10 JHCARM Cc1c(N2C(=O)/C(=C\c3cc([N+](=O)[O-])ccc3[O-])SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000008972112 554844249 /nfs/dbraw/zinc/84/42/49/554844249.db2.gz ZGIBPKIPCNDJMY-GZTJUZNOSA-N -1 0 468.516 3.504 50 10 JHCARM COc1ccc(N2CCN(C(=O)c3cncc([N-]S(=O)(=O)c4ccc(Cl)cc4)c3)CC2)cc1 ZINC000009151986 554939587 /nfs/dbraw/zinc/93/95/87/554939587.db2.gz AVWGWMMBMHZINN-UHFFFAOYSA-N -1 0 486.981 3.507 50 10 JHCARM CCCCN1CCc2cc(/C=C3\C(=O)[N-]C(=O)N(CCc4ccc(OC)c(OC)c4)C3=O)ccc21 ZINC000009425324 555189870 /nfs/dbraw/zinc/18/98/70/555189870.db2.gz VKOCVYOUDSHGAX-LTGZKZEYSA-N -1 0 477.561 3.571 50 10 JHCARM COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)[O-])cc3)C2=O)cc1OC ZINC000022215983 555885236 /nfs/dbraw/zinc/88/52/36/555885236.db2.gz SXQHJEJEQMJASD-LDADJPATSA-N -1 0 472.544 3.632 50 10 JHCARM CCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1 ZINC000027530522 556290646 /nfs/dbraw/zinc/29/06/46/556290646.db2.gz WHMFJOXUWBLLAH-RQZCQDPDSA-N -1 0 459.505 3.539 50 10 JHCARM COc1cc(Br)c(/C=C2/C(=O)[N-]N(c3cccc(Br)c3)C2=O)cc1OC ZINC000027532565 556292876 /nfs/dbraw/zinc/29/28/76/556292876.db2.gz MRSCPHOAZHLUGP-MLPAPPSSSA-N -1 0 482.128 3.690 50 10 JHCARM COc1ccc(N2C(=O)C(=Cc3cn(CC(=O)N4CCCC4)c4ccccc34)C(=O)[N-]C2=S)cc1 ZINC000018193408 556301554 /nfs/dbraw/zinc/30/15/54/556301554.db2.gz OLEVGXPEWWDRJY-KGENOOAVSA-N -1 0 488.569 3.944 50 10 JHCARM COC(=O)C[C@@H](c1ccccc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096116260 569735299 /nfs/dbraw/zinc/73/52/99/569735299.db2.gz ATENMZAKVUILJJ-AWEZNQCLSA-N -1 0 464.426 3.683 50 10 biogenic JHCARM COc1cc(OC)cc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096221443 569738757 /nfs/dbraw/zinc/73/87/57/569738757.db2.gz HRBDIDBBODMHEW-HNNXBMFYSA-N -1 0 492.436 3.741 50 10 biogenic JHCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000001838770 194149294 /nfs/dbraw/zinc/14/92/94/194149294.db2.gz KYRSSCQNLSNYGF-CJLVFECKSA-N -1 0 489.484 3.913 50 10 JHCARM COc1cc(N2CCOCC2)ccc1C=C1C(=O)[N-]C(=S)N(c2ccc(Cl)cc2)C1=O ZINC000002996361 194197921 /nfs/dbraw/zinc/19/79/21/194197921.db2.gz DUOBYGCXPFJDAU-LDADJPATSA-N -1 0 457.939 3.857 50 10 JHCARM O=C([O-])CN1C(=O)/C(=C/c2cccc(Oc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])c2)SC1=S ZINC000003044227 194216027 /nfs/dbraw/zinc/21/60/27/194216027.db2.gz JZUPCAUCPGNSHJ-VIZOYTHASA-N -1 0 461.433 3.581 50 10 JHCARM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)ccc1OC(=O)c1ccccc1 ZINC000009720768 520622158 /nfs/dbraw/zinc/62/21/58/520622158.db2.gz GZNZALRLYOUGOG-QNGOZBTKSA-N -1 0 470.481 3.967 50 10 JHCARM CCOc1cccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C2=O)c1 ZINC000001193888 521381340 /nfs/dbraw/zinc/38/13/40/521381340.db2.gz BHHDHGGVLLCDRX-UDWIEESQSA-N -1 0 474.429 3.847 50 10 JHCARM COC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)c2C)cc1 ZINC000001205479 521931349 /nfs/dbraw/zinc/93/13/49/521931349.db2.gz PUHRARVYYYWISI-HMAPJEAMSA-N -1 0 473.485 3.556 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]N(c3cccc(C(F)(F)F)c3)C2=O)ccc1OC(=O)c1ccco1 ZINC000016196111 521950259 /nfs/dbraw/zinc/95/02/59/521950259.db2.gz UVSSFJCEGOZOGO-YBEGLDIGSA-N -1 0 472.375 3.988 50 10 JHCARM COC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(-c4ccc(Cl)c(C(=O)OC)c4)o3)C2=O)cc1 ZINC000008496715 522084257 /nfs/dbraw/zinc/08/42/57/522084257.db2.gz DQWWGJWVRUUFQE-PDGQHHTCSA-N -1 0 480.860 3.635 50 10 JHCARM COC(=O)COc1ccc(C=C2C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1OC ZINC000001200662 523221127 /nfs/dbraw/zinc/22/11/27/523221127.db2.gz BNBYAVAFTVLQPA-OQLLNIDSSA-N -1 0 460.895 3.572 50 10 JHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)c(OC)c1 ZINC000001203885 523417176 /nfs/dbraw/zinc/41/71/76/523417176.db2.gz LTNABNFCRZXOEM-OQLLNIDSSA-N -1 0 461.337 3.606 50 10 JHCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc1I ZINC000001184020 553929952 /nfs/dbraw/zinc/92/99/52/553929952.db2.gz HELLXNIWKZSSNU-OQLLNIDSSA-N -1 0 476.270 3.583 50 10 JHCARM O=C(c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1)N1CCCCC1 ZINC000002082221 554028149 /nfs/dbraw/zinc/02/81/49/554028149.db2.gz IKXPSVQUGPPCAL-RGEXLXHISA-N -1 0 452.898 3.545 50 10 JHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(Br)o3)C2=O)cc1 ZINC000002258694 554120762 /nfs/dbraw/zinc/12/07/62/554120762.db2.gz WNQFKFXSAWLQGI-IZZDOVSWSA-N -1 0 454.074 3.779 50 10 JHCARM Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c(C)c1 ZINC000006038768 554500622 /nfs/dbraw/zinc/50/06/22/554500622.db2.gz KTVZOZSOJCYHJJ-SFHVURJKSA-N -1 0 473.469 3.976 50 10 JHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(OC)c(OC)c3)C2=O)cc1 ZINC000006508276 554548140 /nfs/dbraw/zinc/54/81/40/554548140.db2.gz XFZOUNXSAPPKSD-DHDCSXOGSA-N -1 0 475.295 3.531 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCCOc4ccccc4)cc3)C2=O)cc1 ZINC000006645239 554557505 /nfs/dbraw/zinc/55/75/05/554557505.db2.gz GTRYYHPGDJFYLJ-QJOMJCCJSA-N -1 0 458.470 3.819 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccc(I)cc1 ZINC000008424792 554579736 /nfs/dbraw/zinc/57/97/36/554579736.db2.gz GWAGRKITHUPGSL-ZROIWOOFSA-N -1 0 467.650 3.523 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OC(=O)c4cccs4)c(OC)c3)C2=O)cc1 ZINC000008842993 554740310 /nfs/dbraw/zinc/74/03/10/554740310.db2.gz DGLURLFBFSYJNJ-SFQUDFHCSA-N -1 0 478.482 3.651 50 10 JHCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(F)c3)C2=O)o1 ZINC000009260007 555034328 /nfs/dbraw/zinc/03/43/28/555034328.db2.gz CJJXJUIXAXUHPJ-GZTJUZNOSA-N -1 0 451.366 3.669 50 10 JHCARM Cc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1C ZINC000009265182 555040829 /nfs/dbraw/zinc/04/08/29/555040829.db2.gz INJHASXSJPNZBN-LPYMAVHISA-N -1 0 486.528 3.941 50 10 JHCARM COc1ccc(N2C(=O)/C(=C\c3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C(=O)[N-]C2=S)cc1 ZINC000013549325 555490807 /nfs/dbraw/zinc/49/08/07/555490807.db2.gz HAEGUWWSAALBBL-MTJSOVHGSA-N -1 0 476.514 3.842 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1cccc(C)c1 ZINC000013661103 555556561 /nfs/dbraw/zinc/55/65/61/555556561.db2.gz HYIQAHNNTPBWEZ-STZFKDTASA-N -1 0 476.485 3.716 50 10 JHCARM COc1ccc([C@@H](c2sc3nc(C)nn3c2[O-])N2CCN(c3ccc(OC)cc3)CC2)cc1 ZINC000023157321 556025805 /nfs/dbraw/zinc/02/58/05/556025805.db2.gz XZPHOUQNJVXSMD-NRFANRHFSA-N -1 0 465.579 3.734 50 10 JHCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1OC ZINC000013092543 556286463 /nfs/dbraw/zinc/28/64/63/556286463.db2.gz RXMNDEUYTHNCRI-ODLFYWEKSA-N -1 0 481.555 3.842 50 10 JHCARM CCCOC(=O)c1ccc(Oc2coc3c(ccc([O-])c3CN3CCN(C)CC3)c2=O)cc1 ZINC000019367264 556346214 /nfs/dbraw/zinc/34/62/14/556346214.db2.gz YZBMOLWVWYHQKQ-UHFFFAOYSA-N -1 0 452.507 3.605 50 10 JHCARM Cc1[n-]n(-c2cccc(C)c2)c(=O)c1C=Nc1cc2c(cc1Br)n(C)c(=O)n2C ZINC000095471607 569723522 /nfs/dbraw/zinc/72/35/22/569723522.db2.gz DOVZDGKHWUMSDS-PTNGSMBKSA-N -1 0 454.328 3.666 50 10 JHCARM COc1cc(OC)cc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096221444 569738776 /nfs/dbraw/zinc/73/87/76/569738776.db2.gz HRBDIDBBODMHEW-OAHLLOKOSA-N -1 0 492.436 3.741 50 10 biogenic JHCARM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3ccc(C)cc3)C1=O)CCCC2 ZINC000097944357 569746683 /nfs/dbraw/zinc/74/66/83/569746683.db2.gz KXMZOPOWKAKKSV-VBKFSLOCSA-N -1 0 453.520 3.691 50 10 JHCARM COc1ccc([N-]S(=O)(=O)c2cccc3nsnc32)cc1OCc1cn2ccccc2n1 ZINC000040152648 569820236 /nfs/dbraw/zinc/82/02/36/569820236.db2.gz MJYUVYXXMWGTPD-UHFFFAOYSA-N -1 0 467.532 3.727 50 10 JHCARM COc1cc([N+](=O)[O-])ccc1-c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)o1 ZINC000001140496 194044493 /nfs/dbraw/zinc/04/44/93/194044493.db2.gz XPBZGPXIGORBIQ-BOPFTXTBSA-N -1 0 467.434 3.834 50 10 JHCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C/c1ccc(I)o1 ZINC000001211963 194071541 /nfs/dbraw/zinc/07/15/41/194071541.db2.gz KFQVORZUUVNZMP-SOFGYWHQSA-N -1 0 477.041 3.857 50 10 JHCARM C[C@@H](C(=O)[O-])N1C(=O)/C(=C2\c3ccccc3N(Cc3ccc(Cl)cc3)C2=O)SC1=S ZINC000001282011 194081322 /nfs/dbraw/zinc/08/13/22/194081322.db2.gz ZDMYNNPYCMANND-WHBPPDGWSA-N -1 0 458.948 3.931 50 10 JHCARM O=C([O-])c1cc(NC(=O)CCN2C(=O)/C(=C\c3ccccc3Cl)SC2=S)ccc1O ZINC000001760704 194135044 /nfs/dbraw/zinc/13/50/44/194135044.db2.gz MVAJHXNWTWGXAG-CXUHLZMHSA-N -1 0 462.936 3.974 50 10 JHCARM Cc1cc(/C=C2\SC(=O)N(CC(=O)[O-])C2=O)c(C)n1-c1ccc(I)cc1 ZINC000012629410 195061756 /nfs/dbraw/zinc/06/17/56/195061756.db2.gz INIYZOVDDRPWDY-NVNXTCNLSA-N -1 0 482.299 3.820 50 10 JHCARM Cc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000096234406 130001378 /nfs/dbraw/zinc/00/13/78/130001378.db2.gz OIRSCILWJJECKB-LFVJCYFKSA-N -1 0 488.519 3.736 50 10 JHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc([N+](=O)[O-])cc3)C2=O)cc(Br)c1O ZINC000016156289 520623113 /nfs/dbraw/zinc/62/31/13/520623113.db2.gz WRAAQTQIBPEHMR-NTUHNPAUSA-N -1 0 476.239 3.968 50 10 JHCARM CCOC(=O)COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OCC ZINC000033596226 520798500 /nfs/dbraw/zinc/79/85/00/520798500.db2.gz QDPSHMDGQVDVDZ-UNOMPAQXSA-N -1 0 452.463 3.532 50 10 JHCARM COc1cc([N-]S(=O)(=O)c2ccccc2)c2c3c1[nH]c(=O)c(C(C)=O)c3-c1ccccc1C2=O ZINC000006142901 522755940 /nfs/dbraw/zinc/75/59/40/522755940.db2.gz CHRVDAQQWWVGED-UHFFFAOYSA-N -1 0 474.494 3.752 50 10 JHCARM COc1ccc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000027519515 523426952 /nfs/dbraw/zinc/42/69/52/523426952.db2.gz BUSAXHUVRGDBIU-APSNUPSMSA-N -1 0 491.459 3.590 50 10 JHCARM Cc1cccc(NC(=O)CN2C(=O)N/C(=C\c3ccc(-c4cccc(C(=O)[O-])c4C)o3)C2=O)c1 ZINC000035363337 524590454 /nfs/dbraw/zinc/59/04/54/524590454.db2.gz OZQHMRMQRYSEKF-NDENLUEZSA-N -1 0 459.458 3.793 50 10 JHCARM O=C1[N-]N(c2ccc(I)cc2)C(=O)/C1=C/c1ccc(Br)cc1 ZINC000033341001 527080993 /nfs/dbraw/zinc/08/09/93/527080993.db2.gz KOQNDFCOEBQNAJ-NTEUORMPSA-N -1 0 469.076 3.515 50 10 JHCARM CCOC(=O)c1ccc(-n2c(C)cc(/C=C3/C(=O)[N-]C(=O)N(c4ccccc4)C3=O)c2C)cc1 ZINC000000666340 553742506 /nfs/dbraw/zinc/74/25/06/553742506.db2.gz ZSUOTBSXQYUQSI-JCMHNJIXSA-N -1 0 457.486 3.937 50 10 JHCARM COC(=O)Cn1cc(/C=C2/C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000000786471 553781247 /nfs/dbraw/zinc/78/12/47/553781247.db2.gz BSPMONKYOWYFAP-ZROIWOOFSA-N -1 0 488.352 3.952 50 10 JHCARM CCOc1cccc(N2C(=O)/C(=C\c3ccc(N(CC)CC)cc3OC)C(=O)[N-]C2=S)c1 ZINC000000852819 553798807 /nfs/dbraw/zinc/79/88/07/553798807.db2.gz QCLGRMNMIQAMHR-MOSHPQCFSA-N -1 0 453.564 3.771 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C/c1ccc(O)c(Br)c1 ZINC000000852804 553798811 /nfs/dbraw/zinc/79/88/11/553798811.db2.gz LGKNDQQCIZESKD-KPKJPENVSA-N -1 0 466.085 3.584 50 10 JHCARM O=C([O-])c1ccccc1NC(=O)CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S ZINC000001218195 553933923 /nfs/dbraw/zinc/93/39/23/553933923.db2.gz NVTHDMPRIBKWLW-DHDCSXOGSA-N -1 0 477.361 3.987 50 10 JHCARM COCCNC(=O)Cn1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c2ccccc21 ZINC000002315480 554145524 /nfs/dbraw/zinc/14/55/24/554145524.db2.gz JAHYKYNCUCHRRC-XDHOZWIPSA-N -1 0 480.908 3.564 50 10 JHCARM Cc1ccc(S(=O)(=O)Nc2ccc(O)c(C(C(=O)OC(C)C)=C([O-])C(F)(F)F)c2)c(C)c1 ZINC000006038769 554500645 /nfs/dbraw/zinc/50/06/45/554500645.db2.gz KTVZOZSOJCYHJJ-GOSISDBHSA-N -1 0 473.469 3.976 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOCCOc1ccccc1C ZINC000008407494 554576936 /nfs/dbraw/zinc/57/69/36/554576936.db2.gz MTQOFWRBHFYKHT-PTGBLXJZSA-N -1 0 488.540 3.939 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3C)C2=O)c(Br)cc1O ZINC000009323221 555096290 /nfs/dbraw/zinc/09/62/90/555096290.db2.gz ZSJZZEOJDPHPRZ-NTUHNPAUSA-N -1 0 461.337 3.611 50 10 JHCARM O=C(NCc1ccccc1)c1c([N-]S(=O)(=O)c2ccc3c(c2)CC(=O)N3)sc2c1CCCC2 ZINC000009338343 555106270 /nfs/dbraw/zinc/10/62/70/555106270.db2.gz SIGXBWOMCLSQIF-UHFFFAOYSA-N -1 0 481.599 3.852 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(C)n(-c4cccc([N+](=O)[O-])c4)c3C)C2=O)cc1 ZINC000013569504 555507933 /nfs/dbraw/zinc/50/79/33/555507933.db2.gz JQASVRBFHRHQBQ-CIAFOILYSA-N -1 0 460.446 3.677 50 10 JHCARM CCOC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1OC ZINC000014010736 555670265 /nfs/dbraw/zinc/67/02/65/555670265.db2.gz KRVKFWYOIGSCKZ-WOJGMQOQSA-N -1 0 452.463 3.761 50 10 JHCARM O=C([O-])/C=C/C(=O)N(Cc1ccccc1O)c1ccc(C(=O)Nc2nc3ccccc3[nH]2)cc1 ZINC000015412168 555904503 /nfs/dbraw/zinc/90/45/03/555904503.db2.gz KKRGKFYVWCVIDE-BUHFOSPRSA-N -1 0 456.458 3.695 50 10 JHCARM CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(OC)cc3)C2=O)cc(Cl)c1OCC ZINC000012363670 555958906 /nfs/dbraw/zinc/95/89/06/555958906.db2.gz ZGWPNUSOLQIVRI-YBEGLDIGSA-N -1 0 460.939 3.977 50 10 JHCARM COC(=O)c1c2c(sc1S(=O)(=O)[N-]c1ccc(C)cc1)CN(Cc1ccccc1O)CC2 ZINC000019340519 556342935 /nfs/dbraw/zinc/34/29/35/556342935.db2.gz YXEAJSTYDRVLDZ-UHFFFAOYSA-N -1 0 472.588 3.908 50 10 JHCARM COC(=O)C[C@@H](c1ccc(OC)cc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114418 569733422 /nfs/dbraw/zinc/73/34/22/569733422.db2.gz VTHICKYRHKXNAT-HNNXBMFYSA-N -1 0 494.452 3.692 50 10 biogenic JHCARM COC(=O)C[C@@H](c1cccs1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115682 569734650 /nfs/dbraw/zinc/73/46/50/569734650.db2.gz VQDAYISBOQHSOV-NSHDSACASA-N -1 0 470.455 3.745 50 10 biogenic JHCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)cc1 ZINC000096222714 569739707 /nfs/dbraw/zinc/73/97/07/569739707.db2.gz HLXMXCUBPFOGMH-CQSZACIVSA-N -1 0 462.410 3.732 50 10 biogenic JHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(O)cc3)C2=O)cc(I)c1O ZINC000038178282 569800046 /nfs/dbraw/zinc/80/00/46/569800046.db2.gz JCZPMAKEBAWKKB-QPEQYQDCSA-N -1 0 494.241 3.608 50 10 JHCARM Cc1ccc(S(=O)(=O)[N-]N2C(=O)c3ccccc3N[C@H]2c2cc(Br)ccc2O)cc1 ZINC000001033162 194006314 /nfs/dbraw/zinc/00/63/14/194006314.db2.gz YFNRIKUZOUBFTE-HXUWFJFHSA-N -1 0 488.363 3.923 50 10 JHCARM CCOc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(N(C)C)c(Br)c3)C2=O)cc1 ZINC000001203744 521036983 /nfs/dbraw/zinc/03/69/83/521036983.db2.gz HGLXZNAPSUTBGF-LFIBNONCSA-N -1 0 458.312 3.580 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(Br)cc1O ZINC000013943172 521963504 /nfs/dbraw/zinc/96/35/04/521963504.db2.gz OMMDNROAKSBPSE-WUXMJOGZSA-N -1 0 496.111 3.592 50 10 JHCARM COc1cc(OC)c(/C=C2\C(=O)[N-]C(=S)N(c3ccc(C)cc3)C2=O)cc1Br ZINC000001194819 522788303 /nfs/dbraw/zinc/78/83/03/522788303.db2.gz RAEFWIFVXIQCPU-RIYZIHGNSA-N -1 0 461.337 3.606 50 10 JHCARM COc1ccc([C@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCC5)=NN2)c(OC)c1OC ZINC000012388870 525404485 /nfs/dbraw/zinc/40/44/85/525404485.db2.gz XRLVQOUDQJDJBE-MRXNPFEDSA-N -1 0 450.491 3.760 50 10 JHCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CC(=O)[O-])C3=O)c(Oc3ccccc3Cl)nc12 ZINC000002417739 525455482 /nfs/dbraw/zinc/45/54/82/525455482.db2.gz CTMHTCOKKKECOJ-DHDCSXOGSA-N -1 0 487.946 3.734 50 10 JHCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3F)C2=O)c(C)n1-c1ccc2c(c1)OCO2 ZINC000000631963 553718549 /nfs/dbraw/zinc/71/85/49/553718549.db2.gz FIXFIOUEUGFGEF-YVLHZVERSA-N -1 0 463.490 3.793 50 10 JHCARM COC(=O)c1cccc(-c2ccc(/C=C3/C(=O)[N-]N(c4ccc(Br)cc4)C3=O)o2)c1 ZINC000000666641 553742619 /nfs/dbraw/zinc/74/26/19/553742619.db2.gz NUTPWDDHYLOWFB-PDGQHHTCSA-N -1 0 467.275 3.957 50 10 JHCARM O=C([O-])CN1C(=O)/C(=C/c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC1=S ZINC000008916785 554811158 /nfs/dbraw/zinc/81/11/58/554811158.db2.gz XEZIUTUOOZCCSN-NVMNQCDNSA-N -1 0 453.501 3.884 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)C1=CNN1CCCC[C@H]1c1cccnc1 ZINC000008974805 554846067 /nfs/dbraw/zinc/84/60/67/554846067.db2.gz BBHOMUNUAXFZEW-FDWYHIAWSA-N -1 0 470.327 3.883 50 10 biogenic JHCARM CCOc1cc(Br)c(/C=C2/C(=O)[N-]C(=S)N(c3cccc(F)c3)C2=O)cc1OC ZINC000019877652 555524643 /nfs/dbraw/zinc/52/46/43/555524643.db2.gz YCOAVJAVZGIORW-AUWJEWJLSA-N -1 0 479.327 3.827 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)ccc1OC(C)C ZINC000013940435 555650927 /nfs/dbraw/zinc/65/09/27/555650927.db2.gz RFPAVNVWPJKJAO-YBEGLDIGSA-N -1 0 459.296 3.911 50 10 JHCARM Cn1c2c(c(-c3ccccc3)n3c2[C@@H](c2cc([N+](=O)[O-])ccc2[O-])Nc2ccccc2-3)c(=O)n(C)c1=O ZINC000015834067 556018697 /nfs/dbraw/zinc/01/86/97/556018697.db2.gz JCLFREWUOHYODM-JOCHJYFZSA-N -1 0 495.495 3.824 50 10 JHCARM Cc1cc(OCCn2cccc2C=C2C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1Cl ZINC000017045628 556210788 /nfs/dbraw/zinc/21/07/88/556210788.db2.gz OASJTEHBCRGNHB-CPNJWEJPSA-N -1 0 453.882 3.988 50 10 JHCARM O=C1/C(=C/c2ccc(-c3ccc(Br)cc3)o2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000027018644 556269953 /nfs/dbraw/zinc/26/99/53/556269953.db2.gz VSLHPZMCBDOBRZ-ZROIWOOFSA-N -1 0 474.379 3.798 50 10 JHCARM CCOc1ccc(/C=C2/SC(=S)N(CC(=O)Nc3ccc([N+](=O)[O-])cc3[O-])C2=O)cc1 ZINC000027530524 556290615 /nfs/dbraw/zinc/29/06/15/556290615.db2.gz CIADXBGIKGJGFF-RQZCQDPDSA-N -1 0 459.505 3.539 50 10 JHCARM Cc1ccc(NS(=O)(=O)c2ccc(NC=C3C(=O)[N-]C(=O)N(c4ccc(C)cc4)C3=O)cc2)cc1 ZINC000095471549 569723624 /nfs/dbraw/zinc/72/36/24/569723624.db2.gz FEQYHASANUSOAO-JCMHNJIXSA-N -1 0 490.541 3.683 50 10 JHCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)cc(-c5ccc(O)c(O)c5)oc4c32)cc1O ZINC000096115810 569734888 /nfs/dbraw/zinc/73/48/88/569734888.db2.gz UNZNEYCPXFEEGD-ZDUSSCGKSA-N -1 0 462.410 3.732 50 10 biogenic JHCARM COc1cc(Cl)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c1O ZINC000001211971 194071510 /nfs/dbraw/zinc/07/15/10/194071510.db2.gz MNMGIIHDFQDVBS-NTUHNPAUSA-N -1 0 465.687 3.792 50 10 JHCARM Cc1c(N2C(=O)/C(=C/c3ccccc3C(=O)[O-])SC2=S)c(=O)n(-c2ccccc2)n1C ZINC000001907879 194155017 /nfs/dbraw/zinc/15/50/17/194155017.db2.gz MMLWWEUOJIQQKU-ATVHPVEESA-N -1 0 451.529 3.588 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(C)ccc3C)C2=O)c(Br)cc1O ZINC000012629335 195061563 /nfs/dbraw/zinc/06/15/63/195061563.db2.gz TYYSELYEKIZEQM-NTUHNPAUSA-N -1 0 461.337 3.611 50 10 JHCARM CCOC(=O)COc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1Cl ZINC000015012302 520798880 /nfs/dbraw/zinc/79/88/80/520798880.db2.gz QYBKDXZLMNCKQN-ZSOIEALJSA-N -1 0 463.273 3.602 50 10 JHCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1I ZINC000001208063 523415331 /nfs/dbraw/zinc/41/53/31/523415331.db2.gz PRJHTNAZIHZLKO-MDWZMJQESA-N -1 0 482.661 3.620 50 10 JHCARM Cc1cc(C=C2C(=O)[N-]C(=O)NC2=O)c(C)n1-c1ccc(Sc2ccc([N+](=O)[O-])cc2)cc1 ZINC000009259929 524606177 /nfs/dbraw/zinc/60/61/77/524606177.db2.gz ASRCJJVMOOCOOQ-UHFFFAOYSA-N -1 0 462.487 3.903 50 10 JHCARM O=C([O-])c1ccc(NC(=O)CCN2C(=O)/C(=C/C=C/c3ccccc3)SC2=S)cc1O ZINC000016156454 526374831 /nfs/dbraw/zinc/37/48/31/526374831.db2.gz CKEWGJNHCHLNNL-DFBITEFZSA-N -1 0 454.529 3.877 50 10 JHCARM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(F)cc3)C2=O)cc1)Nc1ccc(F)cc1 ZINC000009259565 526946961 /nfs/dbraw/zinc/94/69/61/526946961.db2.gz NUUWBSZYBQQCMI-FYJGNVAPSA-N -1 0 477.423 3.649 50 10 JHCARM COc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)c3ccc(OC)cc3)c([O-])c(C)c2C)cc1 ZINC000002503815 554230348 /nfs/dbraw/zinc/23/03/48/554230348.db2.gz KXMYRZWJFKYOMF-UHFFFAOYSA-N -1 0 477.560 3.660 50 10 JHCARM Cc1ccc(S(=O)(=O)[N-]c2ccc3c4c(cc(=O)n3C)-c3ccccc3C(=O)c24)cc1[N+](=O)[O-] ZINC000006142788 554508810 /nfs/dbraw/zinc/50/88/10/554508810.db2.gz OJWYCZPXQUGHDW-UHFFFAOYSA-N -1 0 475.482 3.767 50 10 JHCARM Cc1ccc(N2C(=O)/C(=C/c3ccc(Oc4ccc([N+](=O)[O-])cn4)cc3)C(=O)[N-]C2=S)cc1 ZINC000006431591 554535929 /nfs/dbraw/zinc/53/59/29/554535929.db2.gz LAOPXSSQMMIBIX-XDHOZWIPSA-N -1 0 460.471 3.922 50 10 JHCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3cccc(OC(=O)c4cccs4)c3)C2=O)cc1 ZINC000008496902 554600861 /nfs/dbraw/zinc/60/08/61/554600861.db2.gz SWAFQXJUTFNVOU-RGEXLXHISA-N -1 0 462.483 3.605 50 10 JHCARM CC1=NN(c2ccc(Cl)c(C(=O)[O-])c2)C(=O)/C1=C/c1ccc(-c2ccc3c(c2)C(=O)NC3=O)o1 ZINC000008780905 554677797 /nfs/dbraw/zinc/67/77/97/554677797.db2.gz WZJYOIGVPJSODG-MHWRWJLKSA-N -1 0 475.844 3.988 50 10 JHCARM O=C1/C(=C\c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000008821521 554709975 /nfs/dbraw/zinc/70/99/75/554709975.db2.gz RQXRBMGCBPAXPV-RIYZIHGNSA-N -1 0 474.925 3.597 50 10 JHCARM O=C1[N-]C(=S)N(c2cccc(Cl)c2Cl)C(=O)C1=CNc1ccc(N2CCOCC2)cc1 ZINC000009554202 555350627 /nfs/dbraw/zinc/35/06/27/555350627.db2.gz YXFKDQMHGKFBLV-NTCAYCPXSA-N -1 0 477.373 3.574 50 10 JHCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000013343688 555376712 /nfs/dbraw/zinc/37/67/12/555376712.db2.gz LXEJBEOUHDTOJY-WQRHYEAKSA-N -1 0 451.529 3.834 50 10 JHCARM COC(=O)c1ccc(-n2c(C)cc(/C=C3\C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)c2C)cc1 ZINC000022135453 555881103 /nfs/dbraw/zinc/88/11/03/555881103.db2.gz PUHRARVYYYWISI-HYARGMPZSA-N -1 0 473.485 3.556 50 10 JHCARM COc1cc([C@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCC5)=NN2)cc(OC)c1OC ZINC000012391815 555975063 /nfs/dbraw/zinc/97/50/63/555975063.db2.gz GYRCGZLJXKBDSV-MRXNPFEDSA-N -1 0 450.491 3.760 50 10 JHCARM COc1ccc(N2CCN([C@@H](c3sc4nc(C)nn4c3[O-])c3ccc([N+](=O)[O-])cc3)CC2)cc1 ZINC000023157678 556025760 /nfs/dbraw/zinc/02/57/60/556025760.db2.gz HXIALFZZJGUTCF-HXUWFJFHSA-N -1 0 480.550 3.633 50 10 JHCARM COc1ccccc1OCCOc1c(Br)cc(C=C2C(=O)[N-]C(=O)NC2=O)cc1OC ZINC000027522846 556287013 /nfs/dbraw/zinc/28/70/13/556287013.db2.gz AJZNILOQYXJKED-UHFFFAOYSA-N -1 0 491.294 3.514 50 10 JHCARM CCOc1cc(/C=C2\C(=O)N(c3cccc(C(=O)[O-])c3)N=C2C)cc(I)c1O ZINC000027533498 556293097 /nfs/dbraw/zinc/29/30/97/556293097.db2.gz UGOHMJSIMSSSLH-CHHVJCJISA-N -1 0 492.269 3.900 50 10 JHCARM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@H]3ON2c2ccccc2)cc1 ZINC000032307872 556434350 /nfs/dbraw/zinc/43/43/50/556434350.db2.gz JAFDXWVQNKUNSI-ZRBLBEILSA-N -1 0 457.486 3.502 50 10 JHCARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4ccccc4C)c(C(=O)[O-])c3)CC2)cc1 ZINC000033007037 569615210 /nfs/dbraw/zinc/61/52/10/569615210.db2.gz ABPCYKSMBPFDEM-UHFFFAOYSA-N -1 0 481.574 3.829 50 10 JHCARM COc1cccc(Oc2c(=O)c3ccc([O-])c(C[N@H+](C)CC(=O)[O-])c3oc2C(F)(F)F)c1 ZINC000094993343 569721532 /nfs/dbraw/zinc/72/15/32/569721532.db2.gz DRPFCNDOMWULLW-UHFFFAOYSA-N -1 0 453.369 3.835 50 10 JHCARM COC(=O)C[C@@H](c1ccccc1OC)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114657 569733720 /nfs/dbraw/zinc/73/37/20/569733720.db2.gz DPULOTDBNBFHFN-AWEZNQCLSA-N -1 0 494.452 3.692 50 10 biogenic JHCARM COC(=O)C[C@H](c1ccsc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115206 569734274 /nfs/dbraw/zinc/73/42/74/569734274.db2.gz IVFHUVCBYHVKAA-GFCCVEGCSA-N -1 0 470.455 3.745 50 10 biogenic JHCARM COc1cccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1OC ZINC000096221052 569738525 /nfs/dbraw/zinc/73/85/25/569738525.db2.gz OYGBCIRIGJZDBY-CYBMUJFWSA-N -1 0 492.436 3.741 50 10 biogenic JHCARM COc1cccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096220938 569738687 /nfs/dbraw/zinc/73/86/87/569738687.db2.gz WALWEDAADXYCNX-CQSZACIVSA-N -1 0 462.410 3.732 50 10 biogenic JHCARM CCN(CC)c1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1 ZINC000106213843 569853887 /nfs/dbraw/zinc/85/38/87/569853887.db2.gz DWFUVRJOYMTMCO-TXPKVOOTSA-N -1 0 457.543 3.863 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOCCOc1ccccc1 ZINC000009236235 521962467 /nfs/dbraw/zinc/96/24/67/521962467.db2.gz IHPFCJFZGQJUBT-PTGBLXJZSA-N -1 0 474.513 3.631 50 10 JHCARM COc1ccc(OCCOc2cccc(/C=C3/C(=O)[N-]C(=O)N(c4ccc(OC)cc4)C3=O)c2)cc1 ZINC000013899050 524962981 /nfs/dbraw/zinc/96/29/81/524962981.db2.gz UXTFQPLFJSRGNR-ULJHMMPZSA-N -1 0 488.496 3.828 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccn1-c1ccc(O)cc1 ZINC000001151633 527048153 /nfs/dbraw/zinc/04/81/53/527048153.db2.gz HPJAQMGMXAAKHA-PDGQHHTCSA-N -1 0 452.264 3.612 50 10 JHCARM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=O)N(c3cccc(C)c3)C1=O)CCCC2 ZINC000000805212 553784538 /nfs/dbraw/zinc/78/45/38/553784538.db2.gz TYSIHVAGESVBKJ-VBKFSLOCSA-N -1 0 453.520 3.691 50 10 JHCARM COc1ccccc1N1C(=O)C(=Cc2[nH]c3ccccc3c2CCNC(C)=O)C(=O)[N-]C1=S ZINC000002102847 554043552 /nfs/dbraw/zinc/04/35/52/554043552.db2.gz LEQRXCGNCFCYJS-LGMDPLHJSA-N -1 0 462.531 3.527 50 10 biogenic JHCARM COc1ccc(N2C(=O)C(=Cc3[nH]c4ccccc4c3CCNC(C)=O)C(=O)[N-]C2=S)cc1 ZINC000002157352 554073217 /nfs/dbraw/zinc/07/32/17/554073217.db2.gz NEVSRPHCKIOTQF-UYRXBGFRSA-N -1 0 462.531 3.527 50 10 biogenic JHCARM O=C([O-])c1ccc(NC(=O)CN2C(=O)/C(=C/c3cccc(Br)c3)SC2=S)cc1 ZINC000002451737 554218969 /nfs/dbraw/zinc/21/89/69/554218969.db2.gz RIOJIWQUOZZUOQ-DHDCSXOGSA-N -1 0 477.361 3.987 50 10 JHCARM COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3ccccc3C(=O)[O-])C2=O)cc1 ZINC000008819546 554705275 /nfs/dbraw/zinc/70/52/75/554705275.db2.gz KWVGTHOPBSNIOB-AQTBWJFISA-N -1 0 484.555 3.792 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCCOc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000008983618 554847737 /nfs/dbraw/zinc/84/77/37/554847737.db2.gz SVIRNCDJIBZIFO-JWGURIENSA-N -1 0 488.496 3.828 50 10 JHCARM O=C([O-])CN1C(=O)/C(=C\c2cn(Cc3ccc([N+](=O)[O-])cc3)c3ccccc23)SC1=S ZINC000009296731 555073440 /nfs/dbraw/zinc/07/34/40/555073440.db2.gz XEZIUTUOOZCCSN-GIJQJNRQSA-N -1 0 453.501 3.884 50 10 JHCARM CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 ZINC000009434914 555205772 /nfs/dbraw/zinc/20/57/72/555205772.db2.gz ZOVPYEHEGUFYCU-UHFFFAOYSA-N -1 0 474.966 3.728 50 10 JHCARM COc1cc(OC)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000013471323 555402552 /nfs/dbraw/zinc/40/25/52/555402552.db2.gz AVTVRERYCLWRLH-NTUHNPAUSA-N -1 0 465.687 3.786 50 10 JHCARM COC(=O)COc1c(Cl)cc(C=C2C(=O)[N-]C(=S)N(c3ccccc3)C2=O)cc1OC ZINC000013913927 555646041 /nfs/dbraw/zinc/64/60/41/555646041.db2.gz XVKKGWVUFLYEGD-RIYZIHGNSA-N -1 0 460.895 3.572 50 10 JHCARM O=C([O-])c1ccccc1NC(=O)CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S ZINC000011866663 555842212 /nfs/dbraw/zinc/84/22/12/555842212.db2.gz NVTHDMPRIBKWLW-OQLLNIDSSA-N -1 0 477.361 3.987 50 10 JHCARM COC(=O)Cn1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3Cl)C2=O)c2ccccc21 ZINC000012363191 555958683 /nfs/dbraw/zinc/95/86/83/555958683.db2.gz BSPMONKYOWYFAP-NTEUORMPSA-N -1 0 488.352 3.952 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1OCCOc1ccc(C)cc1 ZINC000017058888 556214751 /nfs/dbraw/zinc/21/47/51/556214751.db2.gz QWOLTQTVADBTRU-KGENOOAVSA-N -1 0 476.485 3.716 50 10 JHCARM CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCc1ccc([N+](=O)[O-])cc1 ZINC000017136165 556223808 /nfs/dbraw/zinc/22/38/08/556223808.db2.gz PZZOQUVGDLTMDU-ZDLGFXPLSA-N -1 0 474.516 3.858 50 10 JHCARM COC(=O)c1ccc(-c2ccc(/C=C3\C(=O)[N-]N(c4ccc(Br)cc4)C3=O)o2)cc1 ZINC000027548702 556295439 /nfs/dbraw/zinc/29/54/39/556295439.db2.gz WMFHBXBFXNKUPC-LDADJPATSA-N -1 0 467.275 3.957 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000008711800 569596083 /nfs/dbraw/zinc/59/60/83/569596083.db2.gz AWBASLJLBZRVGM-STZFKDTASA-N -1 0 458.470 3.949 50 10 JHCARM COC(=O)COc1ccccc1[C@@H]1CC(=O)Oc2c(O)c([O-])c3c(=O)cc(-c4ccccc4)oc3c21 ZINC000096115855 569734856 /nfs/dbraw/zinc/73/48/56/569734856.db2.gz CLAFEYSEICVBNZ-INIZCTEOSA-N -1 0 488.448 3.864 50 10 biogenic JHCARM COC(=O)C[C@H](c1ccccc1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096116261 569735330 /nfs/dbraw/zinc/73/53/30/569735330.db2.gz ATENMZAKVUILJJ-CQSZACIVSA-N -1 0 464.426 3.683 50 10 biogenic JHCARM COc1ccc([C@@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c(F)c1 ZINC000096221604 569739076 /nfs/dbraw/zinc/73/90/76/569739076.db2.gz GKHVGXMEHAZXLC-ZDUSSCGKSA-N -1 0 480.400 3.871 50 10 biogenic JHCARM CC(/C=C1/SC(=S)N([C@@H]2CC(=O)N(CCCCCC(=O)[O-])C2=O)C1=O)=C/c1ccccc1 ZINC000096834578 569743308 /nfs/dbraw/zinc/74/33/08/569743308.db2.gz KRBIUBQLRKODFF-JDHDWJERSA-N -1 0 472.588 3.607 50 10 JHCARM O=C(NC12CC3CC(CC(C3)C1)C2)c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccccc3)C2=O)cc1 ZINC000100640810 569765884 /nfs/dbraw/zinc/76/58/84/569765884.db2.gz VOKZEASWGHKBAV-KQWNVCNZSA-N -1 0 484.556 3.964 50 10 JHCARM CCCCn1c(=O)c(C2=NN(C(C)=O)[C@H](c3ccc(N(CC)CC)cc3)C2)c([O-])[nH]c1=S ZINC000101456255 569798239 /nfs/dbraw/zinc/79/82/39/569798239.db2.gz LYVTUESBDJZCOJ-IBGZPJMESA-N -1 0 457.600 3.955 50 10 JHCARM O=C(c1ccc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1)N1CCCCC1 ZINC000103068000 569832505 /nfs/dbraw/zinc/83/25/05/569832505.db2.gz IKXPSVQUGPPCAL-XMHGGMMESA-N -1 0 452.898 3.545 50 10 JHCARM CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2ccc(Cl)cc2)c1=O ZINC000109046214 569860398 /nfs/dbraw/zinc/86/03/98/569860398.db2.gz JMEKHDMPTNZWNG-NTEUORMPSA-N -1 0 491.718 3.998 50 10 JHCARM Cc1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](c2ccccc2O)[NH2+][C@]3(Cc2c[nH]c3ccccc23)C(=O)[O-])cc1 ZINC000229888238 570041717 /nfs/dbraw/zinc/04/17/17/570041717.db2.gz IKEAXQUWETZWMG-MGQBIDJDSA-N -1 0 495.535 3.698 50 10 JHCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000009891825 195015387 /nfs/dbraw/zinc/01/53/87/195015387.db2.gz ROCXFLMMYOQHKG-FYJGNVAPSA-N -1 0 478.530 3.557 50 10 JHCARM CCOc1cc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc(Br)c1OCC ZINC000021548968 195314855 /nfs/dbraw/zinc/31/48/55/195314855.db2.gz ATBVPMOOXYXPOM-LCYFTJDESA-N -1 0 460.371 3.922 50 10 JHCARM CCOC(=O)c1ccc(S(=O)(=O)[N-]c2sc3c(c2C(=O)NC[C@@H]2CCCO2)CCCC3)cc1 ZINC000006143040 521530621 /nfs/dbraw/zinc/53/06/21/521530621.db2.gz LPRQIHOKYOYYBP-INIZCTEOSA-N -1 0 492.619 3.513 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)c(Br)c(Br)c1O ZINC000027527777 521946421 /nfs/dbraw/zinc/94/64/21/521946421.db2.gz KQYNVLHXIHYHRS-WDZFZDKYSA-N -1 0 486.091 3.526 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)ccc1OC(C)C ZINC000001185895 521964173 /nfs/dbraw/zinc/96/41/73/521964173.db2.gz NFWAKMDOVRQFBB-CXUHLZMHSA-N -1 0 459.296 3.911 50 10 JHCARM COc1ccc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)cc1OC ZINC000001203419 523416014 /nfs/dbraw/zinc/41/60/14/523416014.db2.gz OFVDNHIFQOPSDX-NTEUORMPSA-N -1 0 461.337 3.606 50 10 JHCARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4ccc(C)cc4)cc3C(=O)[O-])CC2)cc1 ZINC000033253112 524436179 /nfs/dbraw/zinc/43/61/79/524436179.db2.gz JQGIOENBGFBWQG-UHFFFAOYSA-N -1 0 481.574 3.829 50 10 JHCARM Cc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccccc3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000001170684 526088860 /nfs/dbraw/zinc/08/88/60/526088860.db2.gz JLWSSUKYVCSRAD-ULJHMMPZSA-N -1 0 486.597 3.762 50 10 JHCARM O=S(=O)(N[C@@H]1NN=C(c2cc(Cl)cc(Cl)c2[O-])N1Nc1ccccc1)c1ccccc1 ZINC000012339785 527239896 /nfs/dbraw/zinc/23/98/96/527239896.db2.gz SOYQTDWRVTXARS-FQEVSTJZSA-N -1 0 478.361 3.555 50 10 JHCARM COc1ccc(/C=C2\C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc1Br ZINC000000666426 553742604 /nfs/dbraw/zinc/74/26/04/553742604.db2.gz ZBZVQBGQNSVZCF-MDWZMJQESA-N -1 0 452.102 3.682 50 10 JHCARM Cc1oc2cc3oc(=O)c(CCC(=O)N[C@H](Cc4ccc(O)c(O)c4)C(=O)[O-])c(C)c3cc2c1C ZINC000002111081 554049897 /nfs/dbraw/zinc/04/98/97/554049897.db2.gz RGIHJCVIHAJYPD-LJQANCHMSA-N -1 0 479.485 3.620 50 10 biogenic JHCARM COc1ccc(S(=O)(=O)Nc2cc(C)c([O-])c(S(=O)(=O)c3ccc(Cl)cc3)c2)cc1 ZINC000002503801 554229942 /nfs/dbraw/zinc/22/99/42/554229942.db2.gz XBVCBUOBVQFOHP-UHFFFAOYSA-N -1 0 467.952 3.996 50 10 JHCARM CCOc1cc2c(cc1C=C1C(=O)[N-]C(=S)N(c3ccc(OC)cc3OC)C1=O)OCO2 ZINC000002833391 554368895 /nfs/dbraw/zinc/36/88/95/554368895.db2.gz WAXQWODFONRZAP-VGOFMYFVSA-N -1 0 456.476 3.503 50 10 JHCARM COc1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)N(Cc4ccco4)C3=O)cc2OC)cc1 ZINC000008769081 554669759 /nfs/dbraw/zinc/66/97/59/554669759.db2.gz AXLIZOVJWVXRME-KGENOOAVSA-N -1 0 492.484 3.621 50 10 JHCARM COC(=O)c1ccc(/C=C2\SC(=S)N(CCCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1 ZINC000008819547 554705303 /nfs/dbraw/zinc/70/53/03/554705303.db2.gz YCYIGRSYZBZZOK-PDGQHHTCSA-N -1 0 484.555 3.792 50 10 JHCARM CCCCN1C(=O)[N-]C(=O)C(=Cc2cc(CN3C(=O)c4ccccc4C3=O)c(OC)cc2OC)C1=O ZINC000009027336 554867232 /nfs/dbraw/zinc/86/72/32/554867232.db2.gz WVMJBRGGNGCZMF-XDHOZWIPSA-N -1 0 491.500 3.602 50 10 JHCARM CCCCN1C(=O)[N-]C(=O)C(=Cc2ccc(OC)c(CN3C(=O)c4ccccc4C3=O)c2)C1=O ZINC000009043248 554869505 /nfs/dbraw/zinc/86/95/05/554869505.db2.gz CRTJTDGKZHOATP-UYRXBGFRSA-N -1 0 461.474 3.594 50 10 JHCARM Cc1cc(OCCn2cccc2/C=C2/C(=O)[N-]C(=O)N(Cc3ccco3)C2=O)ccc1Cl ZINC000009076169 554887604 /nfs/dbraw/zinc/88/76/04/554887604.db2.gz OASJTEHBCRGNHB-UYRXBGFRSA-N -1 0 453.882 3.784 50 10 JHCARM O=C([O-])c1cc(Br)ccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1cccnc1)C2=O ZINC000009186263 554958625 /nfs/dbraw/zinc/95/86/25/554958625.db2.gz YAYBFLPMMIFPRI-UHFFFAOYSA-N -1 0 480.274 3.591 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Cl)c1OCC(=O)OC ZINC000009311102 555087299 /nfs/dbraw/zinc/08/72/99/555087299.db2.gz ZFOLDBMITGZTKX-RQZCQDPDSA-N -1 0 486.908 3.574 50 10 JHCARM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c(Br)cc1OC(C)=O ZINC000013914122 555646030 /nfs/dbraw/zinc/64/60/30/555646030.db2.gz RGBYPEBZZJYWBZ-PXNMLYILSA-N -1 0 473.279 3.887 50 10 JHCARM CCOc1c(Br)cc(/C=C2/C(=O)[N-]N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000015659918 555923046 /nfs/dbraw/zinc/92/30/46/555923046.db2.gz RMKSTCWSKQVCOQ-AUWJEWJLSA-N -1 0 451.704 3.971 50 10 JHCARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4ccc(C)cc4)c(C(=O)[O-])c3)CC2)cc1 ZINC000033006951 569615058 /nfs/dbraw/zinc/61/50/58/569615058.db2.gz RNPWOIOSKPNQBN-UHFFFAOYSA-N -1 0 481.574 3.829 50 10 JHCARM COC(=O)C[C@@H](c1ccc(O)c(OC)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096220893 569738555 /nfs/dbraw/zinc/73/85/55/569738555.db2.gz QGJHYCMBMKFGCF-HNNXBMFYSA-N -1 0 478.453 3.986 50 10 biogenic JHCARM CC(=C\c1ccccc1)/C=C1\SC(=S)N([C@@H]2CC(=O)N(CCCCCC(=O)[O-])C2=O)C1=O ZINC000100901631 569774847 /nfs/dbraw/zinc/77/48/47/569774847.db2.gz KRBIUBQLRKODFF-PHSQEECHSA-N -1 0 472.588 3.607 50 10 JHCARM COc1ccc(N=Nc2c(NS(=O)(=O)c3ccc(C)cc3)[n-]n(-c3ccccc3)c2=O)cc1 ZINC000102101794 569809694 /nfs/dbraw/zinc/80/96/94/569809694.db2.gz JUURTHRQKLTTIT-PWKIUMOWSA-N -1 0 463.519 3.795 50 10 JHCARM CN(C)c1ccc([C@@H]2[C@@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3ON2c2ccccc2)cc1 ZINC000102711409 569817055 /nfs/dbraw/zinc/81/70/55/569817055.db2.gz JAFDXWVQNKUNSI-YTFSRNRJSA-N -1 0 457.486 3.502 50 10 JHCARM COc1ccc(Cl)cc1NC(=O)COC(=O)c1cc([N-]S(=O)(=O)c2cccs2)ccc1O ZINC000003255133 194253163 /nfs/dbraw/zinc/25/31/63/194253163.db2.gz AWXMUXHOZCRKAN-UHFFFAOYSA-N -1 0 496.950 3.712 50 10 aggregator JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(C3CCCCC3)C2=O)c(Br)cc1OC ZINC000012868250 195162400 /nfs/dbraw/zinc/16/24/00/195162400.db2.gz JJTGXNHALGIFGJ-NTEUORMPSA-N -1 0 451.317 3.651 50 10 JHCARM Cc1cc(C=C2C(=O)[N-]C(=O)N(c3cccc(C)c3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000096234393 130001324 /nfs/dbraw/zinc/00/13/24/130001324.db2.gz NVKVUFBVZRVUAQ-KOEQRZSOSA-N -1 0 484.556 3.906 50 10 JHCARM CCCOC(=O)c1ccc(Oc2c(C)oc3c(ccc([O-])c3CN3CCOCC3)c2=O)cc1 ZINC000020391823 520224596 /nfs/dbraw/zinc/22/45/96/520224596.db2.gz QFPGCLPDMCQDAM-UHFFFAOYSA-N -1 0 453.491 3.998 50 10 biogenic JHCARM COc1ccc(N2CCN([C@H](c3sc4nc(C)nn4c3[O-])c3ccccc3F)CC2)cc1 ZINC000022627294 524434402 /nfs/dbraw/zinc/43/44/02/524434402.db2.gz LSYBHINBMSWBEH-FQEVSTJZSA-N -1 0 453.543 3.864 50 10 JHCARM Cc1ccc(CN2c3ccccc3/C(=C3/SC(=S)N(CCCC(=O)[O-])C3=O)C2=O)cc1 ZINC000016729773 524484368 /nfs/dbraw/zinc/48/43/68/524484368.db2.gz JGFAWPHZNUJCIY-VXPUYCOJSA-N -1 0 452.557 3.978 50 10 JHCARM O=C([O-])CCCN1C(=O)/C(=C/c2c(=O)n3ccccc3nc2Oc2ccc(F)cc2)SC1=S ZINC000002198751 527585084 /nfs/dbraw/zinc/58/50/84/527585084.db2.gz NLROXGAHZHXNRJ-VBKFSLOCSA-N -1 0 485.518 3.692 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1O ZINC000002119686 554054766 /nfs/dbraw/zinc/05/47/66/554054766.db2.gz CAHOJNAGXQWRRS-NTUHNPAUSA-N -1 0 465.687 3.873 50 10 JHCARM COc1ccc(CCN2C(=O)[N-]C(=O)C(=CNNc3cccc4ccccc43)C2=O)cc1OC ZINC000002375675 554173387 /nfs/dbraw/zinc/17/33/87/554173387.db2.gz OWXUMRYVZHMCRW-XDJHFCHBSA-N -1 0 460.490 3.819 50 10 JHCARM CCCN(CCC)c1nc2ccc(C)cn2c(=O)c1/C=C1\SC(=S)N(CCCC(=O)[O-])C1=O ZINC000009210284 554979809 /nfs/dbraw/zinc/97/98/09/554979809.db2.gz KNQWXAOZKKOBGV-LGMDPLHJSA-N -1 0 488.635 3.695 50 10 JHCARM COCCn1c(C)cc(/C=C2\C(=O)[N-]C(=S)N(c3cc(Cl)cc(Cl)c3)C2=O)c1C ZINC000013535376 555488258 /nfs/dbraw/zinc/48/82/58/555488258.db2.gz WEMREPMWYHASFW-REZTVBANSA-N -1 0 452.363 3.889 50 10 JHCARM CC(C)CNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCCCC(=O)[O-])C1=O ZINC000013714162 555591777 /nfs/dbraw/zinc/59/17/77/555591777.db2.gz FDBIDXHECMRYCJ-VBKFSLOCSA-N -1 0 474.608 3.609 50 10 JHCARM CCOc1cc(C=C2C(=O)NC(=S)NC2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1 ZINC000020030343 555605566 /nfs/dbraw/zinc/60/55/66/555605566.db2.gz OOGLVSRWFVQNEC-UHFFFAOYSA-N -1 0 460.895 3.771 50 10 JHCARM COC(=O)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(OCc4ccccc4F)cc3)C2=O)cc1 ZINC000015837372 556020988 /nfs/dbraw/zinc/02/09/88/556020988.db2.gz FBYNULQGFAMIGC-KGENOOAVSA-N -1 0 474.444 3.858 50 10 JHCARM CCOc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)ccc1OCCOc1ccc([N+](=O)[O-])cc1 ZINC000017194713 556237746 /nfs/dbraw/zinc/23/77/46/556237746.db2.gz KYRSSCQNLSNYGF-JWGURIENSA-N -1 0 489.484 3.913 50 10 JHCARM Cc1nn(-c2ccc([N+](=O)[O-])cc2)c(C)c1NC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O ZINC000008721677 569598668 /nfs/dbraw/zinc/59/86/68/569598668.db2.gz WYNYCANLYOXRED-WQRHYEAKSA-N -1 0 480.868 3.630 50 10 JHCARM CCCOc1c(Br)cc(/C=C2/SC(=S)N(CCC(=O)[O-])C2=O)cc1OC ZINC000033772604 569634191 /nfs/dbraw/zinc/63/41/91/569634191.db2.gz LDGWEJGOUKIFAO-UKTHLTGXSA-N -1 0 460.371 3.922 50 10 JHCARM COC(=O)C[C@@H](c1ccccc1F)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114852 569733784 /nfs/dbraw/zinc/73/37/84/569733784.db2.gz ZNSOWXOSOSMOMH-ZDUSSCGKSA-N -1 0 482.416 3.822 50 10 biogenic JHCARM CC(C)n1nccc1[C@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221588 569738996 /nfs/dbraw/zinc/73/89/96/569738996.db2.gz NXVYZUMNFNZRBN-GFCCVEGCSA-N -1 0 464.430 3.501 50 10 biogenic JHCARM CCOC(=O)c1ccc(N2C(=O)CC(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)=C2[O-])cc1 ZINC000100872116 569773057 /nfs/dbraw/zinc/77/30/57/569773057.db2.gz OFTPMALALOFSGC-ONKYZEBYSA-N -1 0 492.578 3.953 50 10 JHCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)c1 ZINC000101122772 569783552 /nfs/dbraw/zinc/78/35/52/569783552.db2.gz STVIEFBPOGTTIU-UCQKPKSFSA-N -1 0 494.507 3.678 50 10 JHCARM O=C1/C(=C\c2ccc(-c3ccccc3Br)o2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000170623635 569873196 /nfs/dbraw/zinc/87/31/96/569873196.db2.gz QQDOBKMTVGDMOI-NTEUORMPSA-N -1 0 474.379 3.798 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cccn3-c3ccc(Br)cc3)C2=O)cc1 ZINC000002980712 194193667 /nfs/dbraw/zinc/19/36/67/194193667.db2.gz QVSRAGZAQNWNRR-CPNJWEJPSA-N -1 0 466.291 3.915 50 10 JHCARM CCCCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000016731533 520556276 /nfs/dbraw/zinc/55/62/76/520556276.db2.gz XYSCCMLLLPMVHR-PFONDFGASA-N -1 0 469.382 3.642 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc(Br)c1O ZINC000009259866 520628601 /nfs/dbraw/zinc/62/86/01/520628601.db2.gz PDKZBJZVHPECSC-OVCLIPMQSA-N -1 0 459.296 3.837 50 10 JHCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(OC(=O)c4cccs4)cc3)C2=O)cc1 ZINC000012285058 521489475 /nfs/dbraw/zinc/48/94/75/521489475.db2.gz QWDVWMXPMDTBOG-RGEXLXHISA-N -1 0 462.483 3.605 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC ZINC000016195114 521944794 /nfs/dbraw/zinc/94/47/94/521944794.db2.gz FKHBPIKBLYMYAC-QPEQYQDCSA-N -1 0 465.687 3.786 50 10 JHCARM COc1cc(Br)c(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3)C2=O)cc1OC ZINC000002915960 522017850 /nfs/dbraw/zinc/01/78/50/522017850.db2.gz ZZFNVWWZIQMECZ-AWNIVKPZSA-N -1 0 481.755 3.951 50 10 JHCARM Cc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cc(Br)c(N3CCOCC3)o2)C1=O ZINC000001170031 525220683 /nfs/dbraw/zinc/22/06/83/525220683.db2.gz HCDWRYSNRVOLKJ-GXDHUFHOSA-N -1 0 460.284 3.694 50 10 JHCARM CCOc1cccc(N2C(=O)/C(=C/c3cc(Br)c(O)c(OCC)c3)C(=O)[N-]C2=S)c1 ZINC000000852817 553798834 /nfs/dbraw/zinc/79/88/34/553798834.db2.gz DYDHGUXFLJNKKR-OVCLIPMQSA-N -1 0 491.363 3.783 50 10 JHCARM COc1cc(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)c1OC ZINC000001180281 553928581 /nfs/dbraw/zinc/92/85/81/553928581.db2.gz YBFUWZQEUYRXEH-CXUHLZMHSA-N -1 0 459.296 3.750 50 10 JHCARM O=C1[N-]C(=O)N(Cc2ccco2)C(=O)/C1=C\c1cccn1CCOc1ccc(Br)cc1 ZINC000002232576 554106130 /nfs/dbraw/zinc/10/61/30/554106130.db2.gz YIRYGXFVXCRCRU-UYRXBGFRSA-N -1 0 484.306 3.585 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1ccccc1I ZINC000008424791 554579689 /nfs/dbraw/zinc/57/96/89/554579689.db2.gz VYWQGNVBXKMBBW-XFXZXTDPSA-N -1 0 467.650 3.523 50 10 JHCARM CCOC(=O)COc1cc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OCC ZINC000008444051 554593458 /nfs/dbraw/zinc/59/34/58/554593458.db2.gz QDPSHMDGQVDVDZ-XDHOZWIPSA-N -1 0 452.463 3.532 50 10 JHCARM COc1ccc(N2C(=O)/C(=C/c3cc(C)n(-c4cc(C)ccn4)c3C)C(=O)[N-]C2=S)c(OC)c1 ZINC000009260417 555034699 /nfs/dbraw/zinc/03/46/99/555034699.db2.gz SAUXZVNRDFGTAY-XDHOZWIPSA-N -1 0 476.558 3.646 50 10 JHCARM COc1ccccc1N1C(=O)/C(=C/c2cc(C)n(-c3ccc4c(c3)OCO4)c2C)C(=O)[N-]C1=S ZINC000009264453 555039593 /nfs/dbraw/zinc/03/95/93/555039593.db2.gz QZYSGQYGLSYMTF-WOJGMQOQSA-N -1 0 475.526 3.663 50 10 JHCARM CCOc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)ccc1O ZINC000009311381 555087770 /nfs/dbraw/zinc/08/77/70/555087770.db2.gz SDJYCWXAAHGIOH-ZROIWOOFSA-N -1 0 461.337 3.693 50 10 JHCARM CN(C)c1ccc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000009311690 555088317 /nfs/dbraw/zinc/08/83/17/555088317.db2.gz BATZUIWWIOCEKR-ZROIWOOFSA-N -1 0 464.772 4.000 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(C)c3C)C2=O)c(Br)cc1O ZINC000009323239 555096221 /nfs/dbraw/zinc/09/62/21/555096221.db2.gz PZCAPBFFWZGWJU-NTUHNPAUSA-N -1 0 461.337 3.611 50 10 JHCARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NCc3cc(Br)ccc3O)cc2)n1 ZINC000009546573 555342329 /nfs/dbraw/zinc/34/23/29/555342329.db2.gz NNZNDWIDFSYHNG-UHFFFAOYSA-N -1 0 463.357 3.974 50 10 JHCARM COc1ccc(OCCOc2ccc(OC)cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000009731154 555467892 /nfs/dbraw/zinc/46/78/92/555467892.db2.gz XSYFQPYAAIPMHX-HAVVHWLPSA-N -1 0 460.486 3.623 50 10 JHCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(Cc3ccccc3)C2=O)cc1COc1ccc(NC(C)=O)cc1 ZINC000013775052 555615751 /nfs/dbraw/zinc/61/57/51/555615751.db2.gz FXVBUVDOBANNOY-IWIPYMOSSA-N -1 0 499.523 3.895 50 10 JHCARM O=C([O-])CN1C(=O)/C(=C2\C(=O)N(Cc3ccc(F)cc3Cl)c3ccccc32)SC1=S ZINC000015009151 555853411 /nfs/dbraw/zinc/85/34/11/555853411.db2.gz BTEJBGNAOOHRKP-WUKNDPDISA-N -1 0 462.911 3.682 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Br)cc3C)C2=O)ccc1O ZINC000022135436 555880749 /nfs/dbraw/zinc/88/07/49/555880749.db2.gz SDJYCWXAAHGIOH-NTEUORMPSA-N -1 0 461.337 3.693 50 10 JHCARM CC(=O)N[C@H](Oc1ccc(/C=C2\SC(=S)N(CCC(=O)[O-])C2=O)cc1)C(Cl)(Cl)Cl ZINC000015230918 555889495 /nfs/dbraw/zinc/88/94/95/555889495.db2.gz IGIPRIFDZBDJTD-LDCOFTPGSA-N -1 0 497.809 3.574 50 10 JHCARM CCc1nc2sc([C@@H](c3ccc(OC)cc3)N3CCN(c4ccc(OC)cc4)CC3)c([O-])n2n1 ZINC000022854992 555962481 /nfs/dbraw/zinc/96/24/81/555962481.db2.gz AZXGETWXJYWWLC-JOCHJYFZSA-N -1 0 479.606 3.988 50 10 JHCARM COC(=O)COc1ccc(C=C2C(=O)[N-]C(=O)N(c3ccc(C(C)C)cc3)C2=O)cc1OC ZINC000008737850 569602132 /nfs/dbraw/zinc/60/21/32/569602132.db2.gz DUEPCOQIIJCNKS-WOJGMQOQSA-N -1 0 452.463 3.877 50 10 JHCARM O=C1C[C@H](c2cc3ccccc3[nH]c2=O)c2c(cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc32)O1 ZINC000096221317 569738886 /nfs/dbraw/zinc/73/88/86/569738886.db2.gz DSBXKGFFIZMKHT-CYBMUJFWSA-N -1 0 499.431 3.565 50 10 biogenic JHCARM COc1ccccc1[C@@H]1CC(=O)Oc2cc([O-])c3c(=O)c(O)c(-c4ccc(O)c(O)c4)oc3c21 ZINC000096221779 569739105 /nfs/dbraw/zinc/73/91/05/569739105.db2.gz FWJNLDYZWOMVMK-ZDUSSCGKSA-N -1 0 462.410 3.732 50 10 biogenic JHCARM COc1ccc(/C=C2\SC(=S)N(CCC(=O)Nc3cc([N+](=O)[O-])ccc3[O-])C2=O)cc1OC ZINC000035984024 569742896 /nfs/dbraw/zinc/74/28/96/569742896.db2.gz ILNFASYKQCZQKK-ZDLGFXPLSA-N -1 0 489.531 3.548 50 10 JHCARM COc1cc(/C=C2\C(=O)N(c3ccccc3)N=C2C)cc(I)c1OCC(=O)[O-] ZINC000100321294 569757326 /nfs/dbraw/zinc/75/73/26/569757326.db2.gz SNCVEVNZCURINY-NVNXTCNLSA-N -1 0 492.269 3.569 50 10 JHCARM COc1cc(/C=C2/C(=O)N(c3ccc(I)cc3)N=C2C)cc([N+](=O)[O-])c1[O-] ZINC000100884750 569774146 /nfs/dbraw/zinc/77/41/46/569774146.db2.gz FXJPQLPPDLOSQC-VGOFMYFVSA-N -1 0 479.230 3.720 50 10 JHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000001079070 194019698 /nfs/dbraw/zinc/01/96/98/194019698.db2.gz KNVKHNQTGHYXEL-UHFFFAOYSA-N -1 0 490.266 3.925 50 10 JHCARM CCOc1ccc(N2C(=O)C(=Cc3ccc(N4CCOCC4)cc3C)C(=O)[N-]C2=S)cc1 ZINC000001133161 194040574 /nfs/dbraw/zinc/04/05/74/194040574.db2.gz ZHPKQLRGSHEFQT-RCCKNPSSSA-N -1 0 451.548 3.902 50 10 JHCARM O=C([O-])[C@H](Cc1ccccc1)N1C(=O)/C(=C2/C(=O)Nc3ccc(Br)cc32)SC1=S ZINC000001788186 194140740 /nfs/dbraw/zinc/14/07/40/194140740.db2.gz IQVADJFHSOSTEW-DQHOPXMZSA-N -1 0 489.372 3.669 50 10 biogenic,in-vitro JHCARM CCOc1cc(C=C2C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCCOc1cc(C)ccc1C ZINC000002977462 194191610 /nfs/dbraw/zinc/19/16/10/194191610.db2.gz YJOLZOABXYPTKF-UHFFFAOYSA-N -1 0 458.898 3.563 50 10 JHCARM COc1cc(Br)cc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)c1OC ZINC000009891809 195015480 /nfs/dbraw/zinc/01/54/80/195015480.db2.gz XVTKYBZDJGJYGI-CXUHLZMHSA-N -1 0 459.296 3.750 50 10 JHCARM CCOC(=O)c1c2c(sc1-n1c(C)cc(/C=C3/C(=O)[N-]C(=O)N(CC)C3=O)c1C)CCCC2 ZINC000012729758 195098381 /nfs/dbraw/zinc/09/83/81/195098381.db2.gz OJJIAZHICCLGSO-ATVHPVEESA-N -1 0 469.563 3.693 50 10 JHCARM CCOc1ccc(N2C(=O)C(=Cc3ccc(N4CCOCC4)cc3OC)C(=O)[N-]C2=S)cc1 ZINC000001155154 521035367 /nfs/dbraw/zinc/03/53/67/521035367.db2.gz GCUVXBUQPQTZIX-XSFVSMFZSA-N -1 0 467.547 3.602 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc(Br)c1OC ZINC000013600971 521946095 /nfs/dbraw/zinc/94/60/95/521946095.db2.gz QMXUWJVQEIQJHV-QPEQYQDCSA-N -1 0 482.128 3.690 50 10 JHCARM COc1ccc(-c2nn(-c3ccccc3)cc2/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1 ZINC000002430219 523239119 /nfs/dbraw/zinc/23/91/19/523239119.db2.gz LXEJBEOUHDTOJY-WOJGMQOQSA-N -1 0 451.529 3.834 50 10 JHCARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4cccc(F)c4)cc3C(=O)[O-])CC2)cc1 ZINC000033253117 524436475 /nfs/dbraw/zinc/43/64/75/524436475.db2.gz SZMPNLUIRXVLAY-UHFFFAOYSA-N -1 0 485.537 3.660 50 10 JHCARM O=C1[N-]N(c2ccc(Br)cc2)C(=O)/C1=C\c1cccc(I)c1 ZINC000000910390 553841226 /nfs/dbraw/zinc/84/12/26/553841226.db2.gz UNSNJYNPHNWOBU-ZROIWOOFSA-N -1 0 469.076 3.515 50 10 JHCARM Cc1cc(/C=C2\C(=O)N(C)C(=S)N(c3ccccc3)C2=O)c(C)n1-c1cccc(C(=O)[O-])c1 ZINC000002155256 554072075 /nfs/dbraw/zinc/07/20/75/554072075.db2.gz XTPDRCNAOTUJMA-KGENOOAVSA-N -1 0 459.527 3.966 50 10 JHCARM CCOc1cccc(N2C(=O)C(=Cc3cc(OC)c(OC)cc3[N+](=O)[O-])C(=O)[N-]C2=S)c1 ZINC000002260229 554121553 /nfs/dbraw/zinc/12/15/53/554121553.db2.gz LODUDLILDXDUND-OVCLIPMQSA-N -1 0 457.464 3.682 50 10 JHCARM COc1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccccc3OCCOc3ccccc3)C2=O)cc1 ZINC000006645280 554557710 /nfs/dbraw/zinc/55/77/10/554557710.db2.gz PFPXGWLQBSFKBI-XLNRJJMWSA-N -1 0 458.470 3.819 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)C1=Cc1ccc(OCc2cccc([N+](=O)[O-])c2)cc1 ZINC000008766848 554667282 /nfs/dbraw/zinc/66/72/82/554667282.db2.gz CLIRACBSFJORLY-RGVLZGJSSA-N -1 0 487.424 3.773 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3cccc(Cl)c3C)C2=O)c(Br)cc1O ZINC000008915932 554809943 /nfs/dbraw/zinc/80/99/43/554809943.db2.gz TYACGPSKEOMQKM-IZZDOVSWSA-N -1 0 481.755 3.956 50 10 JHCARM COc1c(Br)cc(/C=C2/SC(=S)N(CC(=O)[O-])C2=O)cc1Br ZINC000009310499 555086242 /nfs/dbraw/zinc/08/62/42/555086242.db2.gz WNONHIOFYDONKR-RUDMXATFSA-N -1 0 467.160 3.506 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc(Br)cc2)C(=O)/C1=C\c1cc2c(cc1Br)OCO2 ZINC000009323157 555096248 /nfs/dbraw/zinc/09/62/48/555096248.db2.gz DCOLBYPUVMAHOM-XGICHPGQSA-N -1 0 494.095 3.607 50 10 JHCARM COc1ccc(OC)c(N2C(=O)/C(=C/c3ccc(N4CCCCCC4)cc3)C(=O)[N-]C2=S)c1 ZINC000009411362 555178455 /nfs/dbraw/zinc/17/84/55/555178455.db2.gz OGGPICJAVSZDOZ-HMMYKYKNSA-N -1 0 465.575 3.916 50 10 JHCARM O=C([O-])c1cc(Br)ccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O ZINC000009581626 555388571 /nfs/dbraw/zinc/38/85/71/555388571.db2.gz LZUMFKRPRCIAON-UHFFFAOYSA-N -1 0 469.247 3.789 50 10 JHCARM O=C1[N-]C(=O)C(=Cc2ccc(Oc3ccc(C(F)(F)F)cc3[N+](=O)[O-])c(Cl)c2)C(=O)N1 ZINC000013551202 555491843 /nfs/dbraw/zinc/49/18/43/555491843.db2.gz QCFMHOZVXQURPE-UHFFFAOYSA-N -1 0 455.732 3.809 50 10 JHCARM CCOC(=O)N1CCN(c2cc(NCCCC(=O)[O-])c3c4c2noc4-c2ccccc2C3=O)CC1 ZINC000009834606 555538678 /nfs/dbraw/zinc/53/86/78/555538678.db2.gz NLONRPBMVZEZJB-UHFFFAOYSA-N -1 0 478.505 3.594 50 10 JHCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(OCc4ccccc4)c(OC)c3)C2=O)cc1 ZINC000022023154 555863033 /nfs/dbraw/zinc/86/30/33/555863033.db2.gz XHBONHHVVQKVQR-JCMHNJIXSA-N -1 0 472.497 3.912 50 10 JHCARM COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3cccc(C(=O)[O-])c3)C2=O)cc1OC ZINC000022216163 555885227 /nfs/dbraw/zinc/88/52/27/555885227.db2.gz XWVJVIMJPDGWKC-WOJGMQOQSA-N -1 0 472.544 3.632 50 10 JHCARM COc1cc(OC)c([C@@H]2CC(c3c(C)cc4oc(=O)c5c(c4c3[O-])CCC5)=NN2)cc1OC ZINC000012321356 555951794 /nfs/dbraw/zinc/95/17/94/555951794.db2.gz LHXIGMMTFURWAD-INIZCTEOSA-N -1 0 450.491 3.760 50 10 JHCARM CCc1ccccc1N1C(=O)[N-]C(=O)C(=Cc2cn(CC(=O)N3CCOCC3)c3ccccc23)C1=O ZINC000016162429 556127716 /nfs/dbraw/zinc/12/77/16/556127716.db2.gz HNBPKKLLWPOCOF-RCCKNPSSSA-N -1 0 486.528 3.569 50 10 JHCARM O=C([O-])c1ccc(N2N=C(C(F)(F)F)/C(=C\c3ccc(-c4ccc5c(c4)C(=O)NC5=O)o3)C2=O)cc1 ZINC000030822644 556375077 /nfs/dbraw/zinc/37/50/77/556375077.db2.gz DHZTVENHRUOXFC-LICLKQGHSA-N -1 0 495.369 3.877 50 10 JHCARM COc1ccc(N2CCN(c3ccc(NC(=O)c4ccccc4OC)c(C(=O)[O-])c3)CC2)cc1 ZINC000064590182 569621324 /nfs/dbraw/zinc/62/13/24/569621324.db2.gz CXHLOXLPHROTHD-UHFFFAOYSA-N -1 0 461.518 3.981 50 10 biogenic JHCARM COc1cc(C=C2C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc(OC)c1O ZINC000034138445 569639576 /nfs/dbraw/zinc/63/95/76/569639576.db2.gz BJOZHLNEJINALC-QPEQYQDCSA-N -1 0 461.268 3.987 50 10 JHCARM O=C(CN1C(=O)/C(=C\c2cccc(Br)c2)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000035304029 569679829 /nfs/dbraw/zinc/67/98/29/569679829.db2.gz RLFNNKYDXNHKMR-VIZOYTHASA-N -1 0 494.348 3.903 50 10 JHCARM O=C(CN1C(=O)/C(=C/c2cccc(Br)c2)SC1=S)Nc1cc([N+](=O)[O-])ccc1[O-] ZINC000035304024 569679833 /nfs/dbraw/zinc/67/98/33/569679833.db2.gz RLFNNKYDXNHKMR-CHHVJCJISA-N -1 0 494.348 3.903 50 10 JHCARM O=C1c2ccccc2C(=O)c2c(O)c([O-])c(S(=O)(=O)Nc3ccc(C(F)(F)F)cc3)cc21 ZINC000072194202 569700121 /nfs/dbraw/zinc/70/01/21/569700121.db2.gz XKVNBCMGEUDKNP-UHFFFAOYSA-N -1 0 463.389 3.693 50 10 JHCARM O=c1cc(-c2ccc(O)c(O)c2)oc2c1c([O-])cc1c2[C@@H](c2cccc3nccnc32)CC(=O)O1 ZINC000096114299 569733401 /nfs/dbraw/zinc/73/34/01/569733401.db2.gz HWRADNJSYYEIHC-CQSZACIVSA-N -1 0 468.421 3.961 50 10 biogenic JHCARM COC(=O)C[C@H](c1ccccc1F)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096114853 569733938 /nfs/dbraw/zinc/73/39/38/569733938.db2.gz ZNSOWXOSOSMOMH-CYBMUJFWSA-N -1 0 482.416 3.822 50 10 biogenic JHCARM COc1cc(S(=O)(=O)N2CCCCC2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O ZINC000100296120 569756913 /nfs/dbraw/zinc/75/69/13/569756913.db2.gz CNHURGLJEPASDF-CAPFRKAQSA-N -1 0 454.552 3.588 50 10 JHCARM Cc1c(NC=C2C(=O)[N-]C(=O)N(c3ccccc3Cl)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000102931302 569828472 /nfs/dbraw/zinc/82/84/72/569828472.db2.gz MKMRDUMDZQWTKD-QINSGFPZSA-N -1 0 451.870 3.557 50 10 JHCARM CC1=NN(c2cc(Cl)ccc2Cl)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(Cl)c2)c1=O ZINC000103807451 569838054 /nfs/dbraw/zinc/83/80/54/569838054.db2.gz TVQQODJUJOYLTB-NTEUORMPSA-N -1 0 491.718 3.998 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc(Cl)cc2)C(=O)C1=CNc1cccc2c1C(=O)c1ccccc1C2=O ZINC000105980067 569853694 /nfs/dbraw/zinc/85/36/94/569853694.db2.gz ZBSBYFUTDROFNW-LDADJPATSA-N -1 0 471.856 3.694 50 10 JHCARM COc1cccc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3)C2=O)c1OCc1ccc([N+](=O)[O-])cc1 ZINC000220969036 569883648 /nfs/dbraw/zinc/88/36/48/569883648.db2.gz PWZPGJIFHHNSTQ-ZHZULCJRSA-N -1 0 473.441 3.849 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1cccn1-c1cccc(C(F)(F)F)c1 ZINC000001106754 194025614 /nfs/dbraw/zinc/02/56/14/194025614.db2.gz RSWKTEOUJSUCCJ-YVLHZVERSA-N -1 0 469.375 3.891 50 10 JHCARM O=C([O-])CCCNc1cc(N2CCC3(CC2)OCCO3)c2noc3c2c1C(=O)c1ccccc1-3 ZINC000002457288 194161442 /nfs/dbraw/zinc/16/14/42/194161442.db2.gz BBPLHURIVUXONI-UHFFFAOYSA-N -1 0 463.490 3.659 50 10 JHCARM O=C1[N-]C(=O)N(c2ccc3c(c2)OCO3)C(=O)/C1=C\c1ccc(-c2cc([N+](=O)[O-])ccc2Cl)o1 ZINC000009891792 195015286 /nfs/dbraw/zinc/01/52/86/195015286.db2.gz IBAHNZAYNHCCMN-DHDCSXOGSA-N -1 0 481.804 3.903 50 10 JHCARM CC(C)c1ccc(N2C(=O)[N-]C(=O)C(=Cc3ccc(I)o3)C2=O)cc1 ZINC000001202593 519836814 /nfs/dbraw/zinc/83/68/14/519836814.db2.gz CAAYGEVQEPHBHQ-NTEUORMPSA-N -1 0 450.232 3.674 50 10 JHCARM CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1Br ZINC000016688053 520590462 /nfs/dbraw/zinc/59/04/62/520590462.db2.gz XYKRXWPHPBJWPV-YHYXMXQVSA-N -1 0 481.187 3.896 50 10 JHCARM COc1cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC ZINC000001196520 521946463 /nfs/dbraw/zinc/94/64/63/521946463.db2.gz SVEATWNHZWRQMG-QPEQYQDCSA-N -1 0 481.755 3.951 50 10 JHCARM COc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3cc(C)cc(C)c3)C2=O)cc1I ZINC000001207517 523417652 /nfs/dbraw/zinc/41/76/52/523417652.db2.gz HWZLHWFZXKDUJP-OQLLNIDSSA-N -1 0 476.270 3.583 50 10 JHCARM COc1ccc(N2CCN(c3ccc(NS(=O)(=O)c4ccccc4C)cc3C(=O)[O-])CC2)cc1 ZINC000033253118 524436234 /nfs/dbraw/zinc/43/62/34/524436234.db2.gz UMEVFUMDNYGCQU-UHFFFAOYSA-N -1 0 481.574 3.829 50 10 JHCARM O=C1/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)SC(=S)N1CCS(=O)(=O)[O-] ZINC000002533576 526943610 /nfs/dbraw/zinc/94/36/10/526943610.db2.gz BJYVQMXEGPXDGX-PDGQHHTCSA-N -1 0 489.575 3.767 50 10 JHCARM CCOc1cc(/C=C2\C(=O)[N-]N(c3ccc(Cl)cc3)C2=O)cc(I)c1O ZINC000000993643 553896630 /nfs/dbraw/zinc/89/66/30/553896630.db2.gz CQZJGEKVVZJVDT-NTUHNPAUSA-N -1 0 484.677 3.510 50 10 JHCARM O=C1[N-]C(=S)N(c2ccc(Br)cc2)C(=O)/C1=C\c1ccc(N2CCCCC2)o1 ZINC000006997584 554563214 /nfs/dbraw/zinc/56/32/14/554563214.db2.gz DXWDBHPDAXXHDW-VBKFSLOCSA-N -1 0 460.353 3.864 50 10 JHCARM Cc1cccc(N2C(=O)[N-]C(=O)C(=CNc3ccc(C)c(CN4C(=O)c5ccccc5C4=O)c3)C2=O)c1 ZINC000008435405 554587446 /nfs/dbraw/zinc/58/74/46/554587446.db2.gz STVIEFBPOGTTIU-OEAKJJBVSA-N -1 0 494.507 3.678 50 10 JHCARM Cc1ccc(N2C(=O)[N-]C(=O)C(=Cc3cc(Br)c(Br)o3)C2=O)cc1 ZINC000009311407 555087712 /nfs/dbraw/zinc/08/77/12/555087712.db2.gz WNQFKFXSAWLQGI-WDZFZDKYSA-N -1 0 454.074 3.779 50 10 JHCARM CCn1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(I)cc3)C2=O)c2ccccc21 ZINC000009465996 555241363 /nfs/dbraw/zinc/24/13/63/555241363.db2.gz DPBNSHVIEHUCQF-GZTJUZNOSA-N -1 0 485.281 3.932 50 10 JHCARM CC1=NN(c2ccccc2)C(=O)/C1=C\c1cn(CCC(=O)[O-])nc1-c1cc2ccccc2oc1=O ZINC000020032121 555607074 /nfs/dbraw/zinc/60/70/74/555607074.db2.gz XAJHCLGSUPFAME-ZHZULCJRSA-N -1 0 468.469 3.937 50 10 JHCARM CN1CCc2c(sc3c2C(=O)N[C@@H](c2cc(Br)c([O-])c(Br)c2O)N3)C1 ZINC000020083375 555631292 /nfs/dbraw/zinc/63/12/92/555631292.db2.gz ABRACPIJFGUVEO-CQSZACIVSA-N -1 0 489.189 3.526 50 10 JHCARM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)ccc1OCC(=O)NCc1ccccc1 ZINC000013915517 555647252 /nfs/dbraw/zinc/64/72/52/555647252.db2.gz UINWRRHZNZVSDE-UCQKPKSFSA-N -1 0 499.523 3.895 50 10 JHCARM COC(=O)c1ccccc1-n1c(C)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)c1C ZINC000015013004 555854690 /nfs/dbraw/zinc/85/46/90/555854690.db2.gz WTQFUFXXTOJPGO-MOSHPQCFSA-N -1 0 477.517 3.851 50 10 JHCARM COc1ccc(C=C2C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1Br ZINC000015769347 555988451 /nfs/dbraw/zinc/98/84/51/555988451.db2.gz CDBGPNRNYUJOIY-IZZDOVSWSA-N -1 0 495.713 3.795 50 10 JHCARM O=C1/C(=C\c2ccc(Br)cc2)SC(=S)N1[N-]S(=O)(=O)c1ccccc1 ZINC000015986556 556101072 /nfs/dbraw/zinc/10/10/72/556101072.db2.gz DMGRPZIUVKNGBN-GXDHUFHOSA-N -1 0 455.380 3.544 50 10 JHCARM COc1ccc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2cccc3nsnc32)c(OC)c1 ZINC000019108173 556330572 /nfs/dbraw/zinc/33/05/72/556330572.db2.gz YHQNSLSDTQOORQ-UHFFFAOYSA-N -1 0 470.532 3.762 50 10 JHCARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-] ZINC000032109799 556420241 /nfs/dbraw/zinc/42/02/41/556420241.db2.gz KUQRFRPHGQHUSG-WJDWOHSUSA-N -1 0 459.300 3.665 50 10 JHCARM COc1ccc(N2CCN(c3ccc(C(=O)[O-])cc3NS(=O)(=O)c3ccc(OC)cc3)CC2)cc1 ZINC000032961932 556580009 /nfs/dbraw/zinc/58/00/09/556580009.db2.gz VHVFVILYKSRSQJ-UHFFFAOYSA-N -1 0 497.573 3.529 50 10 JHCARM O=C([O-])c1ccc(NC(=O)CCCN2C(=O)/C(=C/c3ccccc3F)SC2=S)cc1O ZINC000054360659 569590021 /nfs/dbraw/zinc/59/00/21/569590021.db2.gz FILFIKISDKLIBH-YVLHZVERSA-N -1 0 460.508 3.850 50 10 JHCARM CCOc1cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)ccc1OCC(=O)Nc1ccc(C)cc1 ZINC000033792376 569635239 /nfs/dbraw/zinc/63/52/39/569635239.db2.gz YXFANLGOYXXKBK-ODLFYWEKSA-N -1 0 486.571 3.697 50 10 JHCARM COc1ccc(OC)c([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c1 ZINC000096222684 569739652 /nfs/dbraw/zinc/73/96/52/569739652.db2.gz PAAQPNJUHRLXIX-CQSZACIVSA-N -1 0 492.436 3.741 50 10 biogenic JHCARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1c(Br)cc(Br)cc1Br ZINC000100525399 569763741 /nfs/dbraw/zinc/76/37/41/569763741.db2.gz WXEYTYTXGFLWAZ-ZQHZZJAZSA-N -1 0 497.998 3.888 50 10 JHCARM O=C1CC(N2C(=O)C(=Cc3c[nH]c4ccccc34)SC2=S)=C([O-])N1c1ccc(F)cc1 ZINC000100972136 569778115 /nfs/dbraw/zinc/77/81/15/569778115.db2.gz SSNBKXTVRXTIGT-NBPJVQFTSA-N -1 0 451.504 3.840 50 10 JHCARM CCN(CC)c1ccc([C@@H]2NC(=S)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1 ZINC000245245603 570059066 /nfs/dbraw/zinc/05/90/66/570059066.db2.gz DWFUVRJOYMTMCO-JTDSTZFVSA-N -1 0 457.543 3.863 50 10 JHCARM CCOC(=O)c1c2c(sc1NC=C1C(=O)[N-]C(=S)N(c3ccc(F)cc3)C1=O)CCCC2 ZINC000002126369 194157166 /nfs/dbraw/zinc/15/71/66/194157166.db2.gz RQSWPHQVVDXLRY-RVDMUPIBSA-N -1 0 473.551 3.686 50 10 JHCARM O=C1[N-]C(=O)N(CCNc2ncc(C(F)(F)F)cc2Cl)C(=O)/C1=C/c1ccc(Cl)cc1 ZINC000003104256 194226180 /nfs/dbraw/zinc/22/61/80/194226180.db2.gz WSIKCTXNWSPIST-NTUHNPAUSA-N -1 0 473.238 3.981 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=S)N(c3ccc(Cl)cc3)C2=O)cc(Br)c1OC ZINC000016675969 521961913 /nfs/dbraw/zinc/96/19/13/521961913.db2.gz SVEATWNHZWRQMG-NTUHNPAUSA-N -1 0 481.755 3.951 50 10 JHCARM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(Cl)c3)C2=O)c(Br)cc1O ZINC000001161880 521963879 /nfs/dbraw/zinc/96/38/79/521963879.db2.gz WCIVUWWVJPCERO-LFYBBSHMSA-N -1 0 465.687 3.792 50 10 JHCARM CN(C)c1ccc(-n2cccc2/C=C2/C(=O)[N-]C(=O)N(c3cccc(Br)c3)C2=O)cc1 ZINC000001172489 522128328 /nfs/dbraw/zinc/12/83/28/522128328.db2.gz FRRIDELYYITOOI-ZHZULCJRSA-N -1 0 479.334 3.972 50 10 JHCARM CS(=O)(=O)c1ccc2c(c1)SC1=NC(=O)/C(=C/c3ccc(-c4cccc(C(=O)[O-])c4)o3)C(=N)N21 ZINC000020519221 525264773 /nfs/dbraw/zinc/26/47/73/525264773.db2.gz XDKHIYMTLYWMNU-HCNNPVLLSA-N -1 0 493.522 3.917 50 10 JHCARM Cc1cccn2c(=O)c(/C=C3\SC(=S)N(CCC(=O)[O-])C3=O)c(Oc3ccccc3F)nc12 ZINC000002367193 525456051 /nfs/dbraw/zinc/45/60/51/525456051.db2.gz YOLFMFKJITYCHN-WJDWOHSUSA-N -1 0 485.518 3.610 50 10 JHCARM CCN(CC)c1ccc(/C=C2/C(=O)[N-]N(c3ccc(I)cc3)C2=O)c(OC)c1 ZINC000000725993 553774031 /nfs/dbraw/zinc/77/40/31/553774031.db2.gz IAKUGJMOPAAMKV-PDGQHHTCSA-N -1 0 491.329 3.607 50 10 JHCARM O=C1[N-]C(=O)N(c2cccc(Cl)c2)C(=O)C1=CNc1ccccc1I ZINC000002738676 554320478 /nfs/dbraw/zinc/32/04/78/554320478.db2.gz MSNQBCQHLNMINJ-XFXZXTDPSA-N -1 0 467.650 3.523 50 10 JHCARM CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C/c3ccc(OC(=O)c4cccs4)c(OC)c3)C2=O)cc1 ZINC000008443155 554592903 /nfs/dbraw/zinc/59/29/03/554592903.db2.gz MFSXOXMBHVUGLT-AQTBWJFISA-N -1 0 492.509 3.614 50 10 JHCARM CCN(CC)c1ccc(/C=C2\C(=O)[N-]N(c3ccc(Br)cc3)C2=O)cc1[N+](=O)[O-] ZINC000013477197 555403148 /nfs/dbraw/zinc/40/31/48/555403148.db2.gz KUQRFRPHGQHUSG-LFIBNONCSA-N -1 0 459.300 3.665 50 10 JHCARM Cc1ccc(OCCOc2ccc([N+](=O)[O-])cc2/C=C2\C(=O)[N-]N(c3ccccc3)C2=O)cc1 ZINC000013942160 555653053 /nfs/dbraw/zinc/65/30/53/555653053.db2.gz AQLMRUSCMWKTTR-CJLVFECKSA-N -1 0 459.458 3.822 50 10 JHCARM Cc1c(NC=C2C(=O)[N-]C(=O)N(c3cccc(C(F)(F)F)c3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000017147050 556226381 /nfs/dbraw/zinc/22/63/81/556226381.db2.gz WRHQXZLPICRBEK-SFQUDFHCSA-N -1 0 485.422 3.922 50 10 JHCARM COC(=O)C[C@H](c1ccc(C)o1)c1c(=O)cc([O-])c2c(O)c(O)c(-c3ccc(O)c(O)c3)oc1-2 ZINC000096115117 569734015 /nfs/dbraw/zinc/73/40/15/569734015.db2.gz ZBCATEASZARQCD-GFCCVEGCSA-N -1 0 468.414 3.584 50 10 biogenic JHCARM COC(=O)C[C@H](c1ccc(OC)c(O)c1)c1c(=O)c(O)c([O-])c2c(O)cc(-c3ccccc3)oc1-2 ZINC000096221240 569738816 /nfs/dbraw/zinc/73/88/16/569738816.db2.gz XNSFJGCTDFIGNW-OAHLLOKOSA-N -1 0 478.453 3.986 50 10 biogenic JHCARM COc1ccc([C@H]2CC(=O)Oc3cc([O-])c4c(=O)c(O)c(-c5ccc(O)c(O)c5)oc4c32)c(F)c1 ZINC000096221606 569738979 /nfs/dbraw/zinc/73/89/79/569738979.db2.gz GKHVGXMEHAZXLC-CYBMUJFWSA-N -1 0 480.400 3.871 50 10 biogenic JHCARM CCOC(=O)c1cccc(N2C(=O)/C(=C/c3cc(OC)c([O-])c([N+](=O)[O-])c3)SC2=S)c1 ZINC000036352109 569771165 /nfs/dbraw/zinc/77/11/65/569771165.db2.gz APNLFVACADZTAX-SXGWCWSVSA-N -1 0 460.489 3.892 50 10 JHCARM