smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000002891794 194167884 /nfs/dbraw/zinc/16/78/84/194167884.db2.gz NCUORUYWMBAJAU-CLXYIWAZSA-N -1 1 468.531 3.385 50 10 JGCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCCOc1c(C)cccc1C ZINC000002978009 194191856 /nfs/dbraw/zinc/19/18/56/194191856.db2.gz ZENFNLVULORGCQ-UHFFFAOYSA-N -1 1 460.939 3.338 50 10 JGCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1 ZINC000002993830 194197630 /nfs/dbraw/zinc/19/76/30/194197630.db2.gz UBQXFZLXRFZKJH-UHFFFAOYSA-N -1 1 460.939 3.419 50 10 JGCAMM O=C([O-])CN1C(=O)/C(=C\c2cc(Br)cc(Br)c2O)SC1=S ZINC000003213171 194240046 /nfs/dbraw/zinc/24/00/46/194240046.db2.gz ZEQADERYHZQEIW-KRXBUXKQSA-N -1 1 453.133 3.203 50 10 JGCAMM COc1cc([N+](=O)[O-])cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c1O ZINC000009259620 522972174 /nfs/dbraw/zinc/97/21/74/522972174.db2.gz WZKOPJLNIFERRZ-QPEQYQDCSA-N -1 1 476.239 3.046 50 10 JGCAMM C[C@H](Oc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1)C(=O)[O-] ZINC000002978676 554416315 /nfs/dbraw/zinc/41/63/15/554416315.db2.gz RFCJEERFGJFOOE-UJFYRASASA-N -1 1 475.320 3.132 50 10 JGCAMM COCCN1C(=O)/C(=C/c2cn(CCOc3ccc(OC)cc3)c3ccccc23)C(=O)[N-]C1=S ZINC000006288637 554527425 /nfs/dbraw/zinc/52/74/25/554527425.db2.gz NBRHHIJPKBJAOM-RCCKNPSSSA-N -1 1 479.558 3.002 50 10 JGCAMM CCOc1cccc(N2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)C(=O)NC2=S)c1 ZINC000009762569 555487776 /nfs/dbraw/zinc/48/77/76/555487776.db2.gz PBUJGKIUFUWCAH-XSFVSMFZSA-N -1 1 461.499 3.406 50 10 JGCAMM COc1cc([N+](=O)[O-])cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)c1O ZINC000022147483 555881889 /nfs/dbraw/zinc/88/18/89/555881889.db2.gz WZKOPJLNIFERRZ-NTUHNPAUSA-N -1 1 476.239 3.046 50 10 JGCAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@@H]1c1ccc(N(CC)CC)cc1 ZINC000101765140 569804259 /nfs/dbraw/zinc/80/42/59/569804259.db2.gz FWKVQVZBSXKJLN-JOCHJYFZSA-N -1 1 489.576 3.224 50 10 JGCAMM CC1=NN(c2cccc3ccccc32)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(C)cc2)c1[O-] ZINC000106388477 569854165 /nfs/dbraw/zinc/85/41/65/569854165.db2.gz QIHIUEMAPWXBMH-ZHZULCJRSA-N -1 1 452.470 3.499 50 10 JGCAMM O=C(C[C@@H](c1ccnc2ccccc21)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230463133 570046393 /nfs/dbraw/zinc/04/63/93/570046393.db2.gz RGAXXDHCNLZMHF-FQEVSTJZSA-N -1 1 496.523 3.240 50 10 JGCAMM COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000003004653 194200421 /nfs/dbraw/zinc/20/04/21/194200421.db2.gz WWUJZDXFMPDQNS-OXFWXOROSA-N -1 1 460.895 3.032 50 10 JGCAMM CC(=O)NCCc1c(C=C2C(=O)[N-]C(=S)N(Cc3ccc(F)cc3)C2=O)[nH]c2ccccc21 ZINC000001269828 553938858 /nfs/dbraw/zinc/93/88/58/553938858.db2.gz QQZOKHYALMPTDM-UNOMPAQXSA-N -1 1 464.522 3.224 50 10 JGCAMM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Br ZINC000002261364 554122119 /nfs/dbraw/zinc/12/21/19/554122119.db2.gz GHNYOVLNKHOFER-NTUHNPAUSA-N -1 1 495.738 3.397 50 10 JGCAMM COc1ccc(N2C(=O)/C(=C/c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)NC2=S)cc1 ZINC000002899414 554410004 /nfs/dbraw/zinc/41/00/04/554410004.db2.gz SWBZRGKECZVZGH-AWNIVKPZSA-N -1 1 481.313 3.297 50 10 JGCAMM CCOc1ccc(N2C(=O)/C(=C\c3ccc(O[C@@H](C)C(=O)[O-])c(OCC)c3)C(=O)NC2=S)cc1 ZINC000006508347 554548114 /nfs/dbraw/zinc/54/81/14/554548114.db2.gz VNXULTMADYZUBU-HIXWQLQUSA-N -1 1 484.530 3.167 50 10 JGCAMM COc1ccc(N2C(=O)/C(=C\c3cc(Cl)c(OCC(=O)[O-])c(Cl)c3)C(=O)NC2=S)cc1 ZINC000006645197 554557468 /nfs/dbraw/zinc/55/74/68/554557468.db2.gz SWBZRGKECZVZGH-MLPAPPSSSA-N -1 1 481.313 3.297 50 10 JGCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccccc1C ZINC000008951809 554834931 /nfs/dbraw/zinc/83/49/31/554834931.db2.gz VFKUUIBAEFIXLP-UHFFFAOYSA-N -1 1 489.322 3.363 50 10 JGCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccccc1C ZINC000008951809 554834932 /nfs/dbraw/zinc/83/49/32/554834932.db2.gz VFKUUIBAEFIXLP-UHFFFAOYSA-N -1 1 489.322 3.363 50 10 JGCAMM Cc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)c(C)n1-c1cccc(I)c1 ZINC000009089994 554890991 /nfs/dbraw/zinc/89/09/91/554890991.db2.gz ZZDWRTZLQOXYKV-UHFFFAOYSA-N -1 1 451.289 3.453 50 10 JGCAMM Cc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c(C)n1-c1cccc(I)c1 ZINC000009089994 554890992 /nfs/dbraw/zinc/89/09/92/554890992.db2.gz ZZDWRTZLQOXYKV-UHFFFAOYSA-N -1 1 451.289 3.453 50 10 JGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1cccc(I)c1 ZINC000009089994 554890993 /nfs/dbraw/zinc/89/09/93/554890993.db2.gz ZZDWRTZLQOXYKV-UHFFFAOYSA-N -1 1 451.289 3.453 50 10 JGCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000009659868 555363760 /nfs/dbraw/zinc/36/37/60/555363760.db2.gz BUIOUKHGZKLVDN-UHFFFAOYSA-N -1 1 489.322 3.363 50 10 JGCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccc(C)cc1 ZINC000009659868 555363763 /nfs/dbraw/zinc/36/37/63/555363763.db2.gz BUIOUKHGZKLVDN-UHFFFAOYSA-N -1 1 489.322 3.363 50 10 JGCAMM COc1nccnc1[N-]S(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(C)cc3)N=C2C)cc1 ZINC000013575807 555514690 /nfs/dbraw/zinc/51/46/90/555514690.db2.gz FVCINIZVFKPCGV-ZHZULCJRSA-N -1 1 478.534 3.313 50 10 JGCAMM COc1nccnc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[nH]n(-c3ccc(C)cc3)c2=O)cc1 ZINC000013575807 555514691 /nfs/dbraw/zinc/51/46/91/555514691.db2.gz FVCINIZVFKPCGV-ZHZULCJRSA-N -1 1 478.534 3.313 50 10 JGCAMM [O-]c1c(I)cc(I)cc1CNc1cccc2n[nH]nc21 ZINC000019932444 555549757 /nfs/dbraw/zinc/54/97/57/555549757.db2.gz KOOZAWVDUAZHQZ-UHFFFAOYSA-N -1 1 492.058 3.485 50 10 JGCAMM O=C(C[C@H](c1c(=O)nc2ccccn2c1[O-])C1CCCCC1)NCCc1ccc(O)c(O)c1 ZINC000230454746 570046411 /nfs/dbraw/zinc/04/64/11/570046411.db2.gz RNLOLYXOAVCTGR-SFHVURJKSA-N -1 1 451.523 3.224 50 10 JGCAMM O=C(C[C@H](c1c([O-])nc2ccccn2c1=O)C1CCCCC1)NCCc1ccc(O)c(O)c1 ZINC000230454746 570046412 /nfs/dbraw/zinc/04/64/12/570046412.db2.gz RNLOLYXOAVCTGR-SFHVURJKSA-N -1 1 451.523 3.224 50 10 JGCAMM O=C(COc1ccc(/C=C2/C(=O)[N-]C(=S)NC2=O)cc1Br)Nc1ccccc1 ZINC000001116517 194030353 /nfs/dbraw/zinc/03/03/53/194030353.db2.gz XCWVVSBVAYOONO-UHFFFAOYSA-N -1 1 460.309 3.221 50 10 JGCAMM O=C(COc1ccc(/C=C2\C(=O)[N-]C(=S)NC2=O)cc1Br)Nc1ccccc1 ZINC000001116517 194030357 /nfs/dbraw/zinc/03/03/57/194030357.db2.gz XCWVVSBVAYOONO-UHFFFAOYSA-N -1 1 460.309 3.221 50 10 JGCAMM O=C(COc1ccc(C=C2C(=O)[N-]C(=S)NC2=O)cc1Br)Nc1ccccc1 ZINC000001116517 194030359 /nfs/dbraw/zinc/03/03/59/194030359.db2.gz XCWVVSBVAYOONO-UHFFFAOYSA-N -1 1 460.309 3.221 50 10 JGCAMM C[C@H]1C(N2C(=O)C(=Cc3cccc([N+](=O)[O-])c3)SC2=S)=C([O-])N(c2ccccc2)N1C ZINC000001909847 194155006 /nfs/dbraw/zinc/15/50/06/194155006.db2.gz ZMNOZDDFSPGCQV-NRXXELKWSA-N -1 1 454.533 3.447 50 10 JGCAMM CCOc1cc(/C=C2\C(=O)NC(=S)N(c3ccc(C)c(C)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000002891792 194167921 /nfs/dbraw/zinc/16/79/21/194167921.db2.gz NCUORUYWMBAJAU-LZNAANCOSA-N -1 1 468.531 3.385 50 10 JGCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCCOc1cc(C)cc(C)c1 ZINC000002977594 194191601 /nfs/dbraw/zinc/19/16/01/194191601.db2.gz ZRYHKQDVXYYTQH-UHFFFAOYSA-N -1 1 460.939 3.338 50 10 JGCAMM CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1[O-] ZINC000013590387 520895396 /nfs/dbraw/zinc/89/53/96/520895396.db2.gz CJRMHIXLMXOBEH-YBEGLDIGSA-N -1 1 457.273 3.344 50 10 JGCAMM Cc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(Br)c3)C(=O)NC2=S)cc1 ZINC000002883632 524916562 /nfs/dbraw/zinc/91/65/62/524916562.db2.gz WEFFDPQYQUUNHT-RIYZIHGNSA-N -1 1 475.320 3.052 50 10 JGCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1ccccc1F ZINC000000658041 553737417 /nfs/dbraw/zinc/73/74/17/553737417.db2.gz RSXWPXCPCYBZIG-UHFFFAOYSA-N -1 1 479.327 3.480 50 10 JGCAMM CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC=C3C(=O)[N-]C(=S)N([C@@H](C)CC)C3=O)c21 ZINC000009305765 555078969 /nfs/dbraw/zinc/07/89/69/555078969.db2.gz ZLRYZNDIQDNQTL-SEVUAYLXSA-N -1 1 472.567 3.010 50 10 JGCAMM COc1ccc(N2CCN(CCCn3c(=O)c4cc(N5CCOCC5)ccc4[n-]c3=S)CC2)cc1 ZINC000020644526 555846521 /nfs/dbraw/zinc/84/65/21/555846521.db2.gz CJZLSQXZCNRHMU-UHFFFAOYSA-N -1 1 495.649 3.117 50 10 JGCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccccc1 ZINC000022033570 555864915 /nfs/dbraw/zinc/86/49/15/555864915.db2.gz ADQTVQLTHYWLFQ-UHFFFAOYSA-N -1 1 492.269 3.018 50 10 JGCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccccc1 ZINC000022033570 555864918 /nfs/dbraw/zinc/86/49/18/555864918.db2.gz ADQTVQLTHYWLFQ-UHFFFAOYSA-N -1 1 492.269 3.018 50 10 JGCAMM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000015276007 555891514 /nfs/dbraw/zinc/89/15/14/555891514.db2.gz ASYGGFDZBATJRP-LVBDUCALSA-N -1 1 487.350 3.474 50 10 JGCAMM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000100037584 569751723 /nfs/dbraw/zinc/75/17/23/569751723.db2.gz GXKPQPKZHAAGFT-XSFVSMFZSA-N -1 1 460.943 3.079 50 10 JGCAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2[O-])C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101765586 569804475 /nfs/dbraw/zinc/80/44/75/569804475.db2.gz DELDFZKIVBTLER-LJQANCHMSA-N -1 1 481.940 3.039 50 10 JGCAMM O=C(C[C@@H](c1c([O-])nc2ccccn2c1=O)C1CCCCC1)NCCc1ccc(O)c(O)c1 ZINC000217595527 569880462 /nfs/dbraw/zinc/88/04/62/569880462.db2.gz IENYYDKGCXTGPD-GOSISDBHSA-N -1 1 451.523 3.224 50 10 JGCAMM O=C(c1ccco1)c1coc2ccc([O-])c(CN3CCN(S(=O)(=O)N4CCCCCC4)CC3)c12 ZINC000218510118 569883455 /nfs/dbraw/zinc/88/34/55/569883455.db2.gz MAAVLFWZLDFFBW-UHFFFAOYSA-N -1 1 487.578 3.201 50 10 JGCAMM CS(=O)(=O)N1CCN(Cc2c3c(ccc2[O-])occ3C(=O)c2ccc(Br)s2)CC1 ZINC000253411363 570097692 /nfs/dbraw/zinc/09/76/92/570097692.db2.gz ONPFQAALCDYHQA-UHFFFAOYSA-N -1 1 499.408 3.271 50 10 JGCAMM CC(=O)NCCc1c(C=C2C(=O)[N-]C(=S)N(CCc3ccccc3)C2=O)[nH]c2ccccc21 ZINC000001318969 194083748 /nfs/dbraw/zinc/08/37/48/194083748.db2.gz FBGJZTVDXFHAIA-HKWRFOASSA-N -1 1 460.559 3.127 50 10 biogenic JGCAMM CCc1ccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(Br)c3)C(=O)NC2=S)cc1 ZINC000002883970 554405299 /nfs/dbraw/zinc/40/52/99/554405299.db2.gz FSKQIVCGNJSIHC-OQLLNIDSSA-N -1 1 489.347 3.306 50 10 JGCAMM O=C([O-])c1ccc(N2C(=O)/C(=C\c3c[nH]c4ccc(Br)cc34)C(=O)NC2=S)cc1 ZINC000009323539 555096779 /nfs/dbraw/zinc/09/67/79/555096779.db2.gz YSAGLANGOJTLML-CHHVJCJISA-N -1 1 470.304 3.460 50 10 JGCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccccc1 ZINC000013896063 555643183 /nfs/dbraw/zinc/64/31/83/555643183.db2.gz CAVQHVMXROMVQE-UHFFFAOYSA-N -1 1 475.295 3.055 50 10 JGCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccccc1 ZINC000013896063 555643186 /nfs/dbraw/zinc/64/31/86/555643186.db2.gz CAVQHVMXROMVQE-UHFFFAOYSA-N -1 1 475.295 3.055 50 10 JGCAMM Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000100149928 569754110 /nfs/dbraw/zinc/75/41/10/569754110.db2.gz LHBFCERPQKIWCE-KTZOAPACSA-N -1 1 483.347 3.162 50 10 JGCAMM C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 ZINC000103000868 569831285 /nfs/dbraw/zinc/83/12/85/569831285.db2.gz KDZAPOPKRQNTCS-ASKKUZCQSA-N -1 1 479.714 3.102 50 10 JGCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(Br)cc1OCc1ccccc1F ZINC000001133882 194040717 /nfs/dbraw/zinc/04/07/17/194040717.db2.gz OLDCKGGQCAHMIT-UHFFFAOYSA-N -1 1 465.300 3.090 50 10 JGCAMM Cc1ccc(S(=O)(=O)Nc2cc(S(=O)(=O)[O-])c3ncnc4c3c2C(=O)c2ccccc2-4)cc1 ZINC000003146924 194232152 /nfs/dbraw/zinc/23/21/52/194232152.db2.gz GCZPYEWNPYTMFJ-UHFFFAOYSA-N -1 1 481.511 3.197 50 10 JGCAMM CCOC(=O)c1c2c(sc1-n1c(C)cc(C=C3C(=O)[N-]C(=S)N(C)C3=O)c1C)CCCC2 ZINC000009907488 195018040 /nfs/dbraw/zinc/01/80/40/195018040.db2.gz KLJSOFSABVNDIP-LFIBNONCSA-N -1 1 471.604 3.468 50 10 JGCAMM CCN1C(=O)C(=Cc2cc(OC)c([O-])c(Br)c2Br)C(=O)N(CC)C1=O ZINC000002773196 554338189 /nfs/dbraw/zinc/33/81/89/554338189.db2.gz FKBGXCUCRSOXEI-UHFFFAOYSA-N -1 1 476.121 3.140 50 10 JGCAMM O=C(COC(=O)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1O)c1ccccc1 ZINC000009539798 555331924 /nfs/dbraw/zinc/33/19/24/555331924.db2.gz ZQMLMJWFRHSFHD-UHFFFAOYSA-N -1 1 456.432 3.141 50 10 JGCAMM C[C@@H]1C(N2C(=O)C(=Cc3cccc([N+](=O)[O-])c3)SC2=S)=C([O-])N(c2ccccc2)N1C ZINC000011582579 555788613 /nfs/dbraw/zinc/78/86/13/555788613.db2.gz ZMNOZDDFSPGCQV-DNOFAQFXSA-N -1 1 454.533 3.447 50 10 JGCAMM COc1ccccc1NS(=O)(=O)c1ccc(O)c([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000019077791 556329023 /nfs/dbraw/zinc/32/90/23/556329023.db2.gz CTFMNRHLOBUVBK-UHFFFAOYSA-N -1 1 492.560 3.007 50 10 JGCAMM CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(C)c2)c1=O ZINC000096581507 569741843 /nfs/dbraw/zinc/74/18/43/569741843.db2.gz XQNQIJPUJMUPJB-GZTJUZNOSA-N -1 1 481.306 3.108 50 10 JGCAMM CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(C)c2)c1[O-] ZINC000096581507 569741844 /nfs/dbraw/zinc/74/18/44/569741844.db2.gz XQNQIJPUJMUPJB-GZTJUZNOSA-N -1 1 481.306 3.108 50 10 JGCAMM CCN(CC)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3[O-])=NN2C(C)=O)cc1 ZINC000101456240 569798288 /nfs/dbraw/zinc/79/82/88/569798288.db2.gz LACDMPVDBMJEMO-NRFANRHFSA-N -1 1 495.967 3.429 50 10 JGCAMM CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(Cl)c2)c1[O-] ZINC000103807515 569838101 /nfs/dbraw/zinc/83/81/01/569838101.db2.gz LNHVMRANHRYIHF-WOJGMQOQSA-N -1 1 450.882 3.308 50 10 JGCAMM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000248149429 570075515 /nfs/dbraw/zinc/07/55/15/570075515.db2.gz ASYGGFDZBATJRP-XWQURZDVSA-N -1 1 487.350 3.474 50 10 JGCAMM Cc1[n-]n(-c2ccc(C)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1C ZINC000009934945 195027704 /nfs/dbraw/zinc/02/77/04/195027704.db2.gz YOIAKYAISRRMLQ-QNGOZBTKSA-N -1 1 454.552 3.043 50 10 JGCAMM O=c1cc(-c2cc3cc(Cl)ccc3oc2=O)c2ccc([O-])c(CN3CCN(CCO)CC3)c2o1 ZINC000020605036 195180831 /nfs/dbraw/zinc/18/08/31/195180831.db2.gz KMAKZSXUHOXGNT-UHFFFAOYSA-N -1 1 482.920 3.035 50 10 JGCAMM O=C([O-])COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1Cl ZINC000009311452 555087755 /nfs/dbraw/zinc/08/77/55/555087755.db2.gz ONMVHFAUIFXUBN-QPEQYQDCSA-N -1 1 495.738 3.397 50 10 JGCAMM CC(=O)[N-]S(=O)(=O)c1ccc(-c2ccc(/C=C3/C(=O)NN(c4ccc(C)c(Cl)c4)C3=O)o2)cc1 ZINC000013896468 555643658 /nfs/dbraw/zinc/64/36/58/555643658.db2.gz RFIONZYEDDAUQT-UNOMPAQXSA-N -1 1 499.932 3.195 50 10 JGCAMM C[C@@H]1C(N2C(=O)C(=Cc3cccc([N+](=O)[O-])c3)SC2=S)=C([O-])N(c2ccccc2)N1C ZINC000011582577 555788651 /nfs/dbraw/zinc/78/86/51/555788651.db2.gz ZMNOZDDFSPGCQV-VZCSILLFSA-N -1 1 454.533 3.447 50 10 JGCAMM CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3CC)C2=O)ccc1O[C@H](C)C(=O)[O-] ZINC000012363643 555958925 /nfs/dbraw/zinc/95/89/25/555958925.db2.gz JSXMJFPMOCAMOT-MTOJCTJASA-N -1 1 468.531 3.331 50 10 JGCAMM COc1cc(OC)c(CN2C(=O)c3ccccc3C2=O)cc1C=C1C(=O)[N-]C(=S)N(C2CC2)C1=O ZINC000017198182 556239220 /nfs/dbraw/zinc/23/92/20/556239220.db2.gz NJLIUTCDUVEZEJ-VCHYOVAHSA-N -1 1 491.525 3.129 50 10 JGCAMM COc1ccccc1NS(=O)(=O)c1cccc([N-]S(=O)(=O)c2cccc3nsnc32)c1 ZINC000019077502 556328959 /nfs/dbraw/zinc/32/89/59/556328959.db2.gz XDZBSVFTGRHLKU-UHFFFAOYSA-N -1 1 476.561 3.302 50 10 JGCAMM COC(=O)C[C@H](c1cccc(O)c1)C1=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C([O-])=CC1=O ZINC000096115307 569734204 /nfs/dbraw/zinc/73/42/04/569734204.db2.gz QWCKGUMLCHCHGL-CQSZACIVSA-N -1 1 480.425 3.389 50 10 biogenic JGCAMM COc1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1O ZINC000096222891 569739797 /nfs/dbraw/zinc/73/97/97/569739797.db2.gz SWTLQCOHBMMJIT-LBPRGKRZSA-N -1 1 478.409 3.438 50 10 biogenic JGCAMM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]21 ZINC000169691728 569871424 /nfs/dbraw/zinc/87/14/24/569871424.db2.gz ASYGGFDZBATJRP-ZQAYVECASA-N -1 1 487.350 3.474 50 10 JGCAMM O=C(C[C@@H](c1c(=O)nc2ccccn2c1[O-])C1CCCCC1)NCCc1ccc(O)c(O)c1 ZINC000230454779 570046415 /nfs/dbraw/zinc/04/64/15/570046415.db2.gz RNLOLYXOAVCTGR-GOSISDBHSA-N -1 1 451.523 3.224 50 10 JGCAMM O=C(C[C@@H](c1c([O-])nc2ccccn2c1=O)C1CCCCC1)NCCc1ccc(O)c(O)c1 ZINC000230454779 570046417 /nfs/dbraw/zinc/04/64/17/570046417.db2.gz RNLOLYXOAVCTGR-GOSISDBHSA-N -1 1 451.523 3.224 50 10 JGCAMM CC1CCN(C(=O)CCC(=O)N2CCc3cc(S(=O)(=O)[N-]c4ccc5c(c4)OCO5)ccc32)CC1 ZINC000035399007 520973327 /nfs/dbraw/zinc/97/33/27/520973327.db2.gz VUGGRRHRAXEGRI-UHFFFAOYSA-N -1 1 499.589 3.144 50 10 JGCAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(Br)c(C)c2)c1[O-] ZINC000000677814 553750996 /nfs/dbraw/zinc/75/09/96/553750996.db2.gz GZEVJDCUIPNENX-WJDWOHSUSA-N -1 1 481.306 3.108 50 10 JGCAMM COc1ccc(N2CCN([C@@H](C[N-]S(=O)(=O)c3cc(F)ccc3F)c3ccco3)CC2)cc1 ZINC000016953891 556185007 /nfs/dbraw/zinc/18/50/07/556185007.db2.gz RTTALBQNGVAIED-NRFANRHFSA-N -1 1 477.533 3.408 50 10 JGCAMM Cc1c(Cl)cc(S(=O)(=O)[N-]c2ccc(NS(C)(=O)=O)c(Cl)c2)cc1[N+](=O)[O-] ZINC000013012794 556204223 /nfs/dbraw/zinc/20/42/23/556204223.db2.gz RMOMFDCRJVLYND-UHFFFAOYSA-N -1 1 454.313 3.382 50 10 JGCAMM Cc1[n-]n(-c2cccc(Cl)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000095470937 569723269 /nfs/dbraw/zinc/72/32/69/569723269.db2.gz GTCQFQFJVXAYGW-ZHZULCJRSA-N -1 1 460.943 3.079 50 10 JGCAMM O=C([O-])COc1ccccc1[C@@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096115560 569734489 /nfs/dbraw/zinc/73/44/89/569734489.db2.gz MMIJJQGEUISIKD-AWEZNQCLSA-N -1 1 490.420 3.481 50 10 biogenic JGCAMM O=C([O-])COc1ccccc1[C@H]1CC(=O)Oc2cc(O)c3c(=O)cc(-c4ccc(O)c(O)c4)oc3c21 ZINC000096115561 569734507 /nfs/dbraw/zinc/73/45/07/569734507.db2.gz MMIJJQGEUISIKD-CQSZACIVSA-N -1 1 490.420 3.481 50 10 biogenic JGCAMM COC(=O)C[C@H](c1ccncc1)C1=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C([O-])=CC1=O ZINC000096221921 569739275 /nfs/dbraw/zinc/73/92/75/569739275.db2.gz ZZSMYMPCTPYKQX-CYBMUJFWSA-N -1 1 465.414 3.078 50 10 biogenic JGCAMM O=C(C[C@@H](c1ccc2ncccc2c1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230462022 570046441 /nfs/dbraw/zinc/04/64/41/570046441.db2.gz NJBSVOSHCZKKOH-FQEVSTJZSA-N -1 1 496.523 3.240 50 10 JGCAMM O=C(C[C@@H](C1=Cc2ccccc2OC1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230463822 570046477 /nfs/dbraw/zinc/04/64/77/570046477.db2.gz BXXPFTHZNAXSAN-FQEVSTJZSA-N -1 1 499.523 3.120 50 10 JGCAMM CC(C)C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@H]21 ZINC000248149424 570075442 /nfs/dbraw/zinc/07/54/42/570075442.db2.gz ASYGGFDZBATJRP-KCESLBEFSA-N -1 1 487.350 3.474 50 10 JGCAMM CC(C)OC(=O)c1cc(Br)ccc1-c1ccc(C=C2C(=O)[N-]C(=S)NC2=O)o1 ZINC000001088459 194021756 /nfs/dbraw/zinc/02/17/56/194021756.db2.gz SRUAPOYEXUQGSA-UHFFFAOYSA-N -1 1 463.309 3.189 50 10 JGCAMM O=C([O-])COc1ccc(/C=C2/C(=O)NC(=S)N(c3ccc(Cl)cc3)C2=O)cc1Cl ZINC000009259370 527616122 /nfs/dbraw/zinc/61/61/22/527616122.db2.gz BRRKLBQERHVGKN-QPEQYQDCSA-N -1 1 451.287 3.288 50 10 JGCAMM COC(=O)C[C@@H](c1ccncc1)C1=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C([O-])=CC1=O ZINC000096221920 536313089 /nfs/dbraw/zinc/31/30/89/536313089.db2.gz ZZSMYMPCTPYKQX-ZDUSSCGKSA-N -1 1 465.414 3.078 50 10 biogenic JGCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cn(-c2ccccc2)nc1-c1cccc(Br)c1 ZINC000001176338 553926706 /nfs/dbraw/zinc/92/67/06/553926706.db2.gz LEIPHUOHPQDBGQ-UHFFFAOYSA-N -1 1 453.321 3.216 50 10 JGCAMM O=C([O-])COc1c(Cl)cc(/C=C2\C(=O)NC(=S)N(c3ccc(F)cc3)C2=O)cc1Cl ZINC000002259820 554121249 /nfs/dbraw/zinc/12/12/49/554121249.db2.gz XOADUEXLDSHPNC-LFYBBSHMSA-N -1 1 469.277 3.427 50 10 JGCAMM Cc1ccc(NC(=O)COc2ccc(C=C3C(=O)[N-]C(=S)N(C)C3=O)cc2Br)cc1 ZINC000009258962 555034170 /nfs/dbraw/zinc/03/41/70/555034170.db2.gz PVIILMWRPPVXGC-OQLLNIDSSA-N -1 1 488.363 3.032 50 10 JGCAMM CCOC(=O)c1c(C)n(C)c2ccc(OC)c(NC=C3C(=O)[N-]C(=S)N([C@H](C)CC)C3=O)c21 ZINC000009305764 555078965 /nfs/dbraw/zinc/07/89/65/555078965.db2.gz ZLRYZNDIQDNQTL-SLQMCABGSA-N -1 1 472.567 3.010 50 10 JGCAMM O=C(CSc1nnnn1Cc1ccccc1)NCc1cc(C(=O)c2ccccc2)ccc1[O-] ZINC000012376608 555964392 /nfs/dbraw/zinc/96/43/92/555964392.db2.gz RVHDVBRHZNDTCI-UHFFFAOYSA-N -1 1 459.531 3.067 50 10 JGCAMM COc1ccc(N2CCN([C@@H](C[N-]S(=O)(=O)c3cc(F)ccc3F)c3cccnc3)CC2)cc1 ZINC000056896354 563206246 /nfs/dbraw/zinc/20/62/46/563206246.db2.gz QWUXOLDCFBPRQK-QHCPKHFHSA-N -1 1 488.560 3.210 50 10 JGCAMM COC(=O)C[C@@H](c1cccc(O)c1)C1=C2OC(c3ccc(O)c(O)c3)C(=O)C(O)=C2C([O-])=CC1=O ZINC000096115306 569734269 /nfs/dbraw/zinc/73/42/69/569734269.db2.gz QWCKGUMLCHCHGL-AWEZNQCLSA-N -1 1 480.425 3.389 50 10 biogenic JGCAMM COC(=O)C[C@H]1c2cccnc2Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096222365 569739514 /nfs/dbraw/zinc/73/95/14/569739514.db2.gz CWNQBIJFLGGPDN-LBPRGKRZSA-N -1 1 463.398 3.478 50 10 biogenic JGCAMM COc1cc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)ccc1O ZINC000096222308 569739534 /nfs/dbraw/zinc/73/95/34/569739534.db2.gz JMPMALGZALIRCH-GFCCVEGCSA-N -1 1 478.409 3.438 50 10 biogenic JGCAMM O=C([O-])c1ccc(N2C(=O)C[C@H](N3C(=O)C(=CC=Cc4ccccc4)SC3=S)C2=O)cc1 ZINC000100872118 569773084 /nfs/dbraw/zinc/77/30/84/569773084.db2.gz WEEACUNPOHWAFM-UCCYEOCQSA-N -1 1 464.524 3.474 50 10 JGCAMM O=C([O-])c1ccc(N2C(=O)CC(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)C2=O)cc1 ZINC000100872118 569773085 /nfs/dbraw/zinc/77/30/85/569773085.db2.gz WEEACUNPOHWAFM-UCCYEOCQSA-N -1 1 464.524 3.474 50 10 JGCAMM C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000103000872 569831239 /nfs/dbraw/zinc/83/12/39/569831239.db2.gz KDZAPOPKRQNTCS-NLDJYOPPSA-N -1 1 479.714 3.102 50 10 JGCAMM CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cc(Br)ccc1[O-])[NH2+][C@]2(CC(C)C)C(=O)[O-] ZINC000230012578 570043601 /nfs/dbraw/zinc/04/36/01/570043601.db2.gz GSEQTUNUCZMITJ-IAGYGMIVSA-N -1 1 467.360 3.070 50 10 JGCAMM O=C(C[C@H](c1ccc2ncccc2c1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230462057 570046498 /nfs/dbraw/zinc/04/64/98/570046498.db2.gz NJBSVOSHCZKKOH-HXUWFJFHSA-N -1 1 496.523 3.240 50 10 JGCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)ccc1OCCOc1ccc(C(C)(C)C)cc1 ZINC000002947441 194176399 /nfs/dbraw/zinc/17/63/99/194176399.db2.gz DACLMFKFCGEXJG-UHFFFAOYSA-N -1 1 454.548 3.365 50 10 JGCAMM COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)ccc1OCC(=O)[O-] ZINC000002973071 194189373 /nfs/dbraw/zinc/18/93/73/194189373.db2.gz YJPCBXKFZPSKMO-YRNVUSSQSA-N -1 1 481.313 3.297 50 10 JGCAMM O=c1cc2nc(-c3ccco3)nc(SCc3cc(=O)n4nc(C5CCCCC5)sc4n3)n2[n-]1 ZINC000020987027 195260838 /nfs/dbraw/zinc/26/08/38/195260838.db2.gz ZETSWHFLVSOUOO-UHFFFAOYSA-N -1 1 481.563 3.482 50 10 JGCAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]Cc1ccccc1F)CN(Cc1ccccc1O)CC2 ZINC000014969065 521792189 /nfs/dbraw/zinc/79/21/89/521792189.db2.gz WRCBEZOSQMEGDT-UHFFFAOYSA-N -1 1 490.578 3.416 50 10 JGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)N(Cc3ccco3)C2=O)c(C)n1-c1ccc(N2CCOCC2)cc1 ZINC000016266196 526089565 /nfs/dbraw/zinc/08/95/65/526089565.db2.gz SETHMFTWFRAPAW-HAHDFKILSA-N -1 1 490.585 3.351 50 10 JGCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1c(OS(=O)(=O)c2ccc(Cl)cc2)ccc2ccccc21 ZINC000002815976 554362889 /nfs/dbraw/zinc/36/28/89/554362889.db2.gz ZWUAUAJXWNEWDW-UHFFFAOYSA-N -1 1 472.931 3.175 50 10 JGCAMM COc1ccc(N2CCN(CCCn3c(=O)c4cc5c(cc4[n-]c3=S)OCO5)CC2)cc1 ZINC000002974342 554415032 /nfs/dbraw/zinc/41/50/32/554415032.db2.gz JWSQEDYEQDSACM-UHFFFAOYSA-N -1 1 454.552 3.009 50 10 JGCAMM CC1=NN(c2ccc(C)cc2C)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(Cl)c2)c1[O-] ZINC000008430002 554582945 /nfs/dbraw/zinc/58/29/45/554582945.db2.gz SHHVCQWTSVQGGI-BOPFTXTBSA-N -1 1 450.882 3.308 50 10 JGCAMM CCOc1cc([N+](=O)[O-])cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c1O ZINC000009660043 555363808 /nfs/dbraw/zinc/36/38/08/555363808.db2.gz UWOSCTUDMDLFRE-RIYZIHGNSA-N -1 1 476.239 3.128 50 10 JGCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCCOc1ccc(C)c(C)c1 ZINC000013898986 555645483 /nfs/dbraw/zinc/64/54/83/555645483.db2.gz PSTDUJYANDFKSA-UHFFFAOYSA-N -1 1 460.939 3.338 50 10 JGCAMM COC(=O)c1c2c(sc1S(=O)(=O)[N-]CCc1ccccc1)CN(Cc1ccccc1O)CC2 ZINC000014998222 555842692 /nfs/dbraw/zinc/84/26/92/555842692.db2.gz QWKYCNSGTDOUGJ-UHFFFAOYSA-N -1 1 486.615 3.320 50 10 JGCAMM C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@@H]21 ZINC000015276073 555891682 /nfs/dbraw/zinc/89/16/82/555891682.db2.gz KDZAPOPKRQNTCS-ROYATCLZSA-N -1 1 479.714 3.102 50 10 JGCAMM COc1cc(N2C(=O)[N-]C(=O)C(=Cc3cc(OC)c(O)c([N+](=O)[O-])c3)C2=O)c(OC)cc1Cl ZINC000015769055 555988068 /nfs/dbraw/zinc/98/80/68/555988068.db2.gz PGAPWVXNKUNACJ-ONNFQVAWSA-N -1 1 477.813 3.486 50 10 JGCAMM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@H](c1ccc3c(c1)OCO3)CC(=O)O2 ZINC000096221357 569738820 /nfs/dbraw/zinc/73/88/20/569738820.db2.gz XZWQMHOPHFEGIM-LBPRGKRZSA-N -1 1 476.393 3.452 50 10 biogenic JGCAMM Cc1ccc(-n2c([O-])c(C=Nc3cccc4c3C(=O)C3=CCC=C[C@@H]3C4=O)c(=O)[nH]c2=O)cc1 ZINC000101125382 569783742 /nfs/dbraw/zinc/78/37/42/569783742.db2.gz AZMOJJDYAQZQGS-ZAODVUJUSA-N -1 1 453.454 3.311 50 10 JGCAMM C[C@]1(C(=O)[O-])[NH2+][C@H](c2cc(Br)ccc2[O-])[C@H]2C(=O)N(c3cccc(Cl)c3)C(=O)[C@H]21 ZINC000103000869 569831261 /nfs/dbraw/zinc/83/12/61/569831261.db2.gz KDZAPOPKRQNTCS-MFCZKXCZSA-N -1 1 479.714 3.102 50 10 JGCAMM CC1=NN(c2ccc(Cl)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(Cl)c2)c1[O-] ZINC000103790700 569838144 /nfs/dbraw/zinc/83/81/44/569838144.db2.gz NLVGILDULOZOFC-MHWRWJLKSA-N -1 1 457.273 3.344 50 10 JGCAMM CCCCN1C(=O)[C@@H]2[C@H](c3cc(Br)ccc3[O-])[NH2+][C@](CC(C)C)(C(=O)[O-])[C@H]2C1=O ZINC000248160474 570075844 /nfs/dbraw/zinc/07/58/44/570075844.db2.gz GSEQTUNUCZMITJ-DLRJPAPCSA-N -1 1 467.360 3.070 50 10 JGCAMM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3Cl)C2=O)cc1 ZINC000002975162 194190674 /nfs/dbraw/zinc/19/06/74/194190674.db2.gz TXJUBEMYOHMQKR-XYOKQWHBSA-N -1 1 451.287 3.288 50 10 JGCAMM COc1cc(/C=C2\C(=O)NC(=S)N(c3cccc(Cl)c3)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000003465696 194330915 /nfs/dbraw/zinc/33/09/15/194330915.db2.gz WWUJZDXFMPDQNS-UXYFDLPDSA-N -1 1 460.895 3.032 50 10 JGCAMM COc1ccc(N2C(=O)/C(=C/c3ccc(-c4ccc(C(=O)[O-])cc4)o3)C(=O)NC2=S)c(OC)c1 ZINC000009805547 194971198 /nfs/dbraw/zinc/97/11/98/194971198.db2.gz CUSIHKWWTQBQNK-GZTJUZNOSA-N -1 1 478.482 3.493 50 10 JGCAMM CCOc1ccc(N2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)C(=O)NC2=S)cc1 ZINC000008451754 554597822 /nfs/dbraw/zinc/59/78/22/554597822.db2.gz GDKFVSLAMZTCHS-XSFVSMFZSA-N -1 1 461.499 3.406 50 10 JGCAMM O=C(NCc1ccc(N2CCOCC2)cc1)c1cccc([N-]S(=O)(=O)c2ccccc2)c1 ZINC000010112154 555624617 /nfs/dbraw/zinc/62/46/17/555624617.db2.gz QTBUREPONLPXHO-UHFFFAOYSA-N -1 1 451.548 3.254 50 10 JGCAMM C[C@H](Oc1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1)C(=O)[O-] ZINC000012363090 555958530 /nfs/dbraw/zinc/95/85/30/555958530.db2.gz RFCJEERFGJFOOE-RCEBRVLHSA-N -1 1 475.320 3.132 50 10 JGCAMM COc1ccc(N2CCN([C@H](C[N-]S(=O)(=O)c3cc(F)ccc3F)c3cccnc3)CC2)cc1 ZINC000056896357 563206254 /nfs/dbraw/zinc/20/62/54/563206254.db2.gz QWUXOLDCFBPRQK-HSZRJFAPSA-N -1 1 488.560 3.210 50 10 JGCAMM COC(=O)C[C@@H]1c2cccnc2Oc2cc(=O)c3c([O-])c(O)c(-c4ccc(O)c(O)c4)oc-3c21 ZINC000096222363 569739393 /nfs/dbraw/zinc/73/93/93/569739393.db2.gz CWNQBIJFLGGPDN-GFCCVEGCSA-N -1 1 463.398 3.478 50 10 biogenic JGCAMM COCCN1C(=O)/C(=C\c2cn(CCCOc3ccccc3OC)c3ccccc23)C(=O)[N-]C1=S ZINC000098086709 569750515 /nfs/dbraw/zinc/75/05/15/569750515.db2.gz DPRAAMKTUSBWIS-SILNSSARSA-N -1 1 493.585 3.392 50 10 JGCAMM Cc1[n-]n(-c2ccccc2)c(=O)c1C=C1C(=O)NC(=S)N(c2ccc(Br)cc2)C1=O ZINC000100149927 569754090 /nfs/dbraw/zinc/75/40/90/569754090.db2.gz LHBFCERPQKIWCE-FDIDWWNZSA-N -1 1 483.347 3.162 50 10 JGCAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2[O-])C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101765315 569804275 /nfs/dbraw/zinc/80/42/75/569804275.db2.gz XNUQMCUTJTUBAD-LJQANCHMSA-N -1 1 481.940 3.039 50 10 JGCAMM CC1=NN(c2ccc(C)c(C)c2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1[O-] ZINC000105801489 569853461 /nfs/dbraw/zinc/85/34/61/569853461.db2.gz SGXQSPRABOPXPZ-WOJGMQOQSA-N -1 1 450.882 3.308 50 10 JGCAMM CCCCN1C(=O)[C@@H]2[C@H](c3cc(Br)ccc3[O-])[NH2+][C@@](CC(C)C)(C(=O)[O-])[C@H]2C1=O ZINC000248160477 570075848 /nfs/dbraw/zinc/07/58/48/570075848.db2.gz GSEQTUNUCZMITJ-GRXQJBFDSA-N -1 1 467.360 3.070 50 10 JGCAMM CC(C)S(=O)(=O)N1CCN(Cc2c3c(ccc2[O-])occ3C(=O)c2ccc(F)cc2)CC1 ZINC000263588020 570172235 /nfs/dbraw/zinc/17/22/35/570172235.db2.gz OASHKGMTWXTSRT-UHFFFAOYSA-N -1 1 460.527 3.364 50 10 JGCAMM COc1ccc(N2CCN(C(=O)c3ccc([N-]S(=O)(=O)c4ccccc4)cc3)CC2)cc1 ZINC000004001773 194368469 /nfs/dbraw/zinc/36/84/69/194368469.db2.gz HMYCCXRTSBXJJM-UHFFFAOYSA-N -1 1 451.548 3.458 50 10 JGCAMM CCCOc1ccc(CN2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)cc1OC ZINC000033378992 520349450 /nfs/dbraw/zinc/34/94/50/520349450.db2.gz RBDXUOSTWQFYIJ-WQRHYEAKSA-N -1 1 468.462 3.450 50 10 JGCAMM Cc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(I)cc1 ZINC000008739403 554641232 /nfs/dbraw/zinc/64/12/32/554641232.db2.gz DUKPTQFMAOYEBT-UHFFFAOYSA-N -1 1 451.289 3.453 50 10 JGCAMM Cc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(I)cc1 ZINC000008739403 554641233 /nfs/dbraw/zinc/64/12/33/554641233.db2.gz DUKPTQFMAOYEBT-UHFFFAOYSA-N -1 1 451.289 3.453 50 10 JGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(I)cc1 ZINC000008739403 554641235 /nfs/dbraw/zinc/64/12/35/554641235.db2.gz DUKPTQFMAOYEBT-UHFFFAOYSA-N -1 1 451.289 3.453 50 10 JGCAMM CCCCN1C(=O)[C@@H]2[C@H](C1=O)[C@H](c1cc(Br)ccc1[O-])[NH2+][C@@]2(CC(C)C)C(=O)[O-] ZINC000019848864 555510575 /nfs/dbraw/zinc/51/05/75/555510575.db2.gz GSEQTUNUCZMITJ-NWZZKEMCSA-N -1 1 467.360 3.070 50 10 JGCAMM O=C([O-])CN1C(=O)/C(=C/c2cc(Br)cc(Br)c2O)SC1=S ZINC000015034276 555865385 /nfs/dbraw/zinc/86/53/85/555865385.db2.gz ZEQADERYHZQEIW-WAPJZHGLSA-N -1 1 453.133 3.203 50 10 JGCAMM CCOc1cc(/C=C2/C(=O)NC(=S)N(c3ccccc3CC)C2=O)ccc1O[C@@H](C)C(=O)[O-] ZINC000012363640 555958897 /nfs/dbraw/zinc/95/88/97/555958897.db2.gz JSXMJFPMOCAMOT-VMOJBDSFSA-N -1 1 468.531 3.331 50 10 JGCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccc(Br)cc1 ZINC000015798978 556007413 /nfs/dbraw/zinc/00/74/13/556007413.db2.gz UAVRKCKKZNLYJW-UHFFFAOYSA-N -1 1 465.687 3.440 50 10 JGCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCc1ccc(Br)cc1 ZINC000015798978 556007415 /nfs/dbraw/zinc/00/74/15/556007415.db2.gz UAVRKCKKZNLYJW-UHFFFAOYSA-N -1 1 465.687 3.440 50 10 JGCAMM CC1=NN(c2ccc(Cl)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(Cl)c2)c1[O-] ZINC000017136190 556223812 /nfs/dbraw/zinc/22/38/12/556223812.db2.gz NLVGILDULOZOFC-YBEGLDIGSA-N -1 1 457.273 3.344 50 10 JGCAMM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000018113896 556289217 /nfs/dbraw/zinc/28/92/17/556289217.db2.gz GXKPQPKZHAAGFT-ZHZULCJRSA-N -1 1 460.943 3.079 50 10 JGCAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3ccc(Cl)cc3)c2[O-])C[C@H]1c1ccc(N(C)C)cc1 ZINC000101765308 569804292 /nfs/dbraw/zinc/80/42/92/569804292.db2.gz XNUQMCUTJTUBAD-IBGZPJMESA-N -1 1 481.940 3.039 50 10 JGCAMM O=C(c1ccco1)c1coc2ccc([O-])c(CN3CCCN(S(=O)(=O)N4CCCCC4)CC3)c12 ZINC000253415025 570098666 /nfs/dbraw/zinc/09/86/66/570098666.db2.gz ZKCJZCXQACEGBA-UHFFFAOYSA-N -1 1 487.578 3.201 50 10 JGCAMM Cc1ccc(OCCOc2ccc(Br)cc2C=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000002947697 194176364 /nfs/dbraw/zinc/17/63/64/194176364.db2.gz OAYQXMVPNHUDRR-UHFFFAOYSA-N -1 1 461.337 3.130 50 10 JGCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCCOc1ccccc1Cl ZINC000002977741 194191910 /nfs/dbraw/zinc/19/19/10/194191910.db2.gz IGXOIFOHCBCXKF-UHFFFAOYSA-N -1 1 451.262 3.209 50 10 JGCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Cl)c1OCCOc1ccccc1Cl ZINC000002977741 194191912 /nfs/dbraw/zinc/19/19/12/194191912.db2.gz IGXOIFOHCBCXKF-UHFFFAOYSA-N -1 1 451.262 3.209 50 10 JGCAMM C[C@H](Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1)C(=O)[O-] ZINC000003771658 194361283 /nfs/dbraw/zinc/36/12/83/194361283.db2.gz XTAQVVSCZZOVMV-YAFRSCOQSA-N -1 1 475.320 3.132 50 10 JGCAMM CCN(CC)S(=O)(=O)c1ccc2c(c1)nc(SCC(=O)c1ccc([O-])c(O)c1)n2CC ZINC000023647204 520813480 /nfs/dbraw/zinc/81/34/80/520813480.db2.gz ZAHYOCWWPHGJQN-UHFFFAOYSA-N -1 1 463.581 3.473 50 10 JGCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc([N+](=O)[O-])c1O ZINC000013546417 521962231 /nfs/dbraw/zinc/96/22/31/521962231.db2.gz IXSRHCIDIGHJTB-WUXMJOGZSA-N -1 1 476.239 3.046 50 10 JGCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccccc1Cl ZINC000002916057 522311521 /nfs/dbraw/zinc/31/15/21/522311521.db2.gz JMJYIVIBLWNHNL-UHFFFAOYSA-N -1 1 465.687 3.440 50 10 JGCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccccc1Cl ZINC000002916057 522311529 /nfs/dbraw/zinc/31/15/29/522311529.db2.gz JMJYIVIBLWNHNL-UHFFFAOYSA-N -1 1 465.687 3.440 50 10 JGCAMM COc1ccc(N2C(=O)/C(=C/c3cccn3-c3cccc(C(=O)[O-])c3)C(=O)NC2=S)c(OC)c1 ZINC000004402669 524383544 /nfs/dbraw/zinc/38/35/44/524383544.db2.gz ZOPCTLHQWWISFK-LDADJPATSA-N -1 1 477.498 3.024 50 10 JGCAMM COCCN1C(=O)C(=CNC[C@@H](c2c[nH]c3ccccc32)c2ccccc2Cl)C(=O)[N-]C1=S ZINC000102908529 536853041 /nfs/dbraw/zinc/85/30/41/536853041.db2.gz VZCIRQHGKUHDTA-MCRQTXEHSA-N -1 1 482.993 3.316 50 10 JGCAMM COc1ccc(N2C(=O)/C(=C/c3cccn3-c3ccc(C(=O)[O-])cc3)C(=O)NC2=S)c(OC)c1 ZINC000002833350 554368390 /nfs/dbraw/zinc/36/83/90/554368390.db2.gz DTQUORJDXAONIE-LDADJPATSA-N -1 1 477.498 3.024 50 10 JGCAMM O=C([O-])COc1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1Cl ZINC000012363121 555958720 /nfs/dbraw/zinc/95/87/20/555958720.db2.gz TUYLUTBOYPYCOK-MLPAPPSSSA-N -1 1 495.738 3.397 50 10 JGCAMM CCN(CC)c1ccc([C@@H]2CC(c3c(=O)[nH]c(=O)n(-c4cc(C)cc(C)c4)c3[O-])=NN2C(C)=O)cc1 ZINC000101456235 569798081 /nfs/dbraw/zinc/79/80/81/569798081.db2.gz JMCKIWDZLJCQLH-QHCPKHFHSA-N -1 1 489.576 3.392 50 10 JGCAMM O=C(C[C@H](c1ccnc2ccccc21)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230463095 570046382 /nfs/dbraw/zinc/04/63/82/570046382.db2.gz RGAXXDHCNLZMHF-HXUWFJFHSA-N -1 1 496.523 3.240 50 10 JGCAMM O=C1[N-]C(=S)NC(=O)C1=Cc1cn(CCOc2ccc(Br)cc2)c2ccccc12 ZINC000001213494 194071927 /nfs/dbraw/zinc/07/19/27/194071927.db2.gz BOXSFXOWGMPLRZ-UHFFFAOYSA-N -1 1 470.348 3.397 50 10 JGCAMM Cc1cc(/C=C2\C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(N2CCOCC2)c(Br)c1 ZINC000001262461 194080869 /nfs/dbraw/zinc/08/08/69/194080869.db2.gz MWIFJQGFSKQHJB-UHFFFAOYSA-N -1 1 489.395 3.448 50 10 JGCAMM Cc1cc(/C=C2/C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(N2CCOCC2)c(Br)c1 ZINC000001262461 194080872 /nfs/dbraw/zinc/08/08/72/194080872.db2.gz MWIFJQGFSKQHJB-UHFFFAOYSA-N -1 1 489.395 3.448 50 10 JGCAMM Cc1cc(C=C2C(=O)[N-]C(=S)NC2=O)c(C)n1-c1ccc(N2CCOCC2)c(Br)c1 ZINC000001262461 194080877 /nfs/dbraw/zinc/08/08/77/194080877.db2.gz MWIFJQGFSKQHJB-UHFFFAOYSA-N -1 1 489.395 3.448 50 10 JGCAMM C[C@@H](Oc1ccc(/C=C2\C(=O)NC(=S)N(c3ccc(Br)cc3)C2=O)cc1)C(=O)[O-] ZINC000003771660 194361159 /nfs/dbraw/zinc/36/11/59/194361159.db2.gz XTAQVVSCZZOVMV-HPUUJOOBSA-N -1 1 475.320 3.132 50 10 JGCAMM CCOC(=O)c1c(-c2ccc(Br)cc2)csc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000009331755 194695261 /nfs/dbraw/zinc/69/52/61/194695261.db2.gz SBAOJWSVQUHMNA-UHFFFAOYSA-N -1 1 480.365 3.181 50 10 JGCAMM CCOc1ccc(N2C(=O)/C(=C\c3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)NC2=S)cc1 ZINC000009259338 521034355 /nfs/dbraw/zinc/03/43/55/521034355.db2.gz VHAXMLXJGNHWRE-DHDCSXOGSA-N -1 1 460.895 3.033 50 10 JGCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016676173 522310509 /nfs/dbraw/zinc/31/05/09/522310509.db2.gz GIZCJKSYCLJZDH-UHFFFAOYSA-N -1 1 465.687 3.440 50 10 JGCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1ccc(Cl)cc1 ZINC000016676173 522310512 /nfs/dbraw/zinc/31/05/12/522310512.db2.gz GIZCJKSYCLJZDH-UHFFFAOYSA-N -1 1 465.687 3.440 50 10 JGCAMM CCOC(=O)c1ccc(-n2c(C)cc(C=C3C(=O)[N-]C(=S)N(CCOC)C3=O)c2C)cc1 ZINC000005948352 554497851 /nfs/dbraw/zinc/49/78/51/554497851.db2.gz DGNIZBNPEMKAHZ-CPNJWEJPSA-N -1 1 455.536 3.384 50 10 JGCAMM COCCN1C(=O)/C(=C/c2cn(CCOc3ccccc3OC)c3ccccc23)C(=O)[N-]C1=S ZINC000006288643 554527402 /nfs/dbraw/zinc/52/74/02/554527402.db2.gz KXDHQVPPSAFXRP-XDJHFCHBSA-N -1 1 479.558 3.002 50 10 JGCAMM CN1C(=O)/C(=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)[N-]C1=S ZINC000009311733 555088354 /nfs/dbraw/zinc/08/83/54/555088354.db2.gz AKJSCTYQOURRTG-OQLLNIDSSA-N -1 1 476.308 3.193 50 10 JGCAMM Cc1[n-]n(-c2ccc(Br)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000017293260 556251805 /nfs/dbraw/zinc/25/18/05/556251805.db2.gz HNWFRBUQKZFSOW-PDGQHHTCSA-N -1 1 463.357 3.418 50 10 JGCAMM COc1cc(/C=C2\C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C(F)(F)F)cc([N+](=O)[O-])c1O ZINC000032099625 556416251 /nfs/dbraw/zinc/41/62/51/556416251.db2.gz FHWNJFXORYYOCG-SDQBBNPISA-N -1 1 451.313 3.356 50 10 JGCAMM Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1 ZINC000095471591 569723606 /nfs/dbraw/zinc/72/36/06/569723606.db2.gz GTQIMHKZGYMNNZ-JCMHNJIXSA-N -1 1 454.552 3.043 50 10 JGCAMM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1C ZINC000100148491 569753991 /nfs/dbraw/zinc/75/39/91/569753991.db2.gz HFRBXPDBGFOZNM-ZHZULCJRSA-N -1 1 474.970 3.388 50 10 JGCAMM CCN(CC)c1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4cc(C)cc(C)c4)c3[O-])=NN2C(C)=O)cc1 ZINC000101456237 569798235 /nfs/dbraw/zinc/79/82/35/569798235.db2.gz JMCKIWDZLJCQLH-HSZRJFAPSA-N -1 1 489.576 3.392 50 10 JGCAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c2[O-])C[C@@H]1c1ccc(N(C)C)cc1 ZINC000101765470 569804503 /nfs/dbraw/zinc/80/45/03/569804503.db2.gz CGKJJINJRYPPTE-OAQYLSRUSA-N -1 1 475.549 3.002 50 10 JGCAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cc(C)cc(C)c3)c2[O-])C[C@H]1c1ccc(N(C)C)cc1 ZINC000101765466 569804603 /nfs/dbraw/zinc/80/46/03/569804603.db2.gz CGKJJINJRYPPTE-NRFANRHFSA-N -1 1 475.549 3.002 50 10 JGCAMM CCCCC(=O)c1c(C)c(C(=O)OC(C)(C)C)sc1NC=C1C(=O)[N-]C(=S)NC1=O ZINC000040476941 569829573 /nfs/dbraw/zinc/82/95/73/569829573.db2.gz YARXEFFGAMWTIO-UHFFFAOYSA-N -1 1 451.570 3.211 50 10 JGCAMM CC1=NN(c2ccc(C)cc2C)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(Cl)c2)c1[O-] ZINC000103255508 569834107 /nfs/dbraw/zinc/83/41/07/569834107.db2.gz SHHVCQWTSVQGGI-GZTJUZNOSA-N -1 1 450.882 3.308 50 10 JGCAMM CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(Br)c(C)c2)c1[O-] ZINC000103732228 569837570 /nfs/dbraw/zinc/83/75/70/569837570.db2.gz FARQBDUIJQMUBW-GZTJUZNOSA-N -1 1 495.333 3.417 50 10 JGCAMM CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c([O-])[nH]c(=O)n(-c2cccc(C)c2)c1=O ZINC000109407028 569860558 /nfs/dbraw/zinc/86/05/58/569860558.db2.gz XQNQIJPUJMUPJB-BOPFTXTBSA-N -1 1 481.306 3.108 50 10 JGCAMM CC1=NN(c2ccc(Br)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2cccc(C)c2)c1[O-] ZINC000109407028 569860559 /nfs/dbraw/zinc/86/05/59/569860559.db2.gz XQNQIJPUJMUPJB-BOPFTXTBSA-N -1 1 481.306 3.108 50 10 JGCAMM O=C(C[C@@H](c1ccc(Cl)cc1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000206246138 569874606 /nfs/dbraw/zinc/87/46/06/569874606.db2.gz AUMSCIMBCFZKEP-SFHVURJKSA-N -1 1 479.920 3.346 50 10 JGCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1cccc(F)c1 ZINC000001177190 194062174 /nfs/dbraw/zinc/06/21/74/194062174.db2.gz LXGUBHNSFVOJRN-UHFFFAOYSA-N -1 1 463.259 3.315 50 10 JGCAMM CCOc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCc1cccc(F)c1 ZINC000001177190 194062177 /nfs/dbraw/zinc/06/21/77/194062177.db2.gz LXGUBHNSFVOJRN-UHFFFAOYSA-N -1 1 463.259 3.315 50 10 JGCAMM COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Br)c1OCc1ccccc1C ZINC000001439580 194120789 /nfs/dbraw/zinc/12/07/89/194120789.db2.gz UCLLXQJVMPOVFN-UHFFFAOYSA-N -1 1 461.337 3.259 50 10 JGCAMM O=C([O-])COc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1Cl ZINC000002979970 194193037 /nfs/dbraw/zinc/19/30/37/194193037.db2.gz 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ZMNOZDDFSPGCQV-GNPFFWQGSA-N -1 1 454.533 3.447 50 10 JGCAMM Cc1ccc(-n2c([O-])c(C=Nc3cccc4c3C(=O)C3=CCC=C[C@H]3C4=O)c(=O)[nH]c2=O)cc1 ZINC000101125387 569783667 /nfs/dbraw/zinc/78/36/67/569783667.db2.gz AZMOJJDYAQZQGS-OUXIGPNZSA-N -1 1 453.454 3.311 50 10 JGCAMM Cc1ccc(-n2c([O-])c(C=Nc3cccc4c3C(=O)C3=CCC=C[C@@H]3C4=O)c(=O)[nH]c2=O)cc1 ZINC000101125380 569783698 /nfs/dbraw/zinc/78/36/98/569783698.db2.gz AZMOJJDYAQZQGS-WCAHNUQUSA-N -1 1 453.454 3.311 50 10 JGCAMM CCC(=O)N1N=C(c2c([O-])[nH]c(=O)n(Cc3ccccc3)c2=O)C[C@H]1c1ccc(N(CC)CC)cc1 ZINC000101765136 569804278 /nfs/dbraw/zinc/80/42/78/569804278.db2.gz FWKVQVZBSXKJLN-QFIPXVFZSA-N -1 1 489.576 3.224 50 10 JGCAMM CCC(=O)N1N=C(c2c(=O)[nH]c(=O)n(-c3cccc(Cl)c3)c2[O-])C[C@H]1c1ccc(N(C)C)cc1 ZINC000101765581 569804433 /nfs/dbraw/zinc/80/44/33/569804433.db2.gz DELDFZKIVBTLER-IBGZPJMESA-N -1 1 481.940 3.039 50 10 JGCAMM CC1=NN(c2cccc(Cl)c2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(Cl)cc2)c1[O-] ZINC000106659857 569854437 /nfs/dbraw/zinc/85/44/37/569854437.db2.gz CJRMHIXLMXOBEH-MHWRWJLKSA-N -1 1 457.273 3.344 50 10 JGCAMM O=C(C[C@H](C1=Cc2ccccc2OC1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000230463784 570046465 /nfs/dbraw/zinc/04/64/65/570046465.db2.gz BXXPFTHZNAXSAN-HXUWFJFHSA-N -1 1 499.523 3.120 50 10 JGCAMM CC1=NN(c2ccc(C)cc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(Br)c(C)c2)c1[O-] ZINC000008443058 554592666 /nfs/dbraw/zinc/59/26/66/554592666.db2.gz FARQBDUIJQMUBW-BOPFTXTBSA-N -1 1 495.333 3.417 50 10 JGCAMM COc1cc(/C=C2/C(=O)NC(=S)N(c3ccc(C(C)(C)C)cc3)C2=O)ccc1OCC(=O)[O-] ZINC000009311143 555087559 /nfs/dbraw/zinc/08/75/59/555087559.db2.gz MVPSIEZLMATENJ-BOPFTXTBSA-N -1 1 468.531 3.287 50 10 JGCAMM CCCOc1ccc(CN2C(=O)NC(=O)C(=Cc3ccc(OCC(=O)[O-])cc3)C2=O)cc1OC ZINC000020030428 555605584 /nfs/dbraw/zinc/60/55/84/555605584.db2.gz RBDXUOSTWQFYIJ-WOJGMQOQSA-N -1 1 468.462 3.450 50 10 JGCAMM COc1ccc(N2CCN([C@H](C[N-]S(=O)(=O)c3cc(F)ccc3F)c3ccco3)CC2)cc1 ZINC000016953894 556185091 /nfs/dbraw/zinc/18/50/91/556185091.db2.gz RTTALBQNGVAIED-OAQYLSRUSA-N -1 1 477.533 3.408 50 10 JGCAMM Cc1[n-]n(-c2ccc(Cl)cc2)c(=O)c1C=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1C ZINC000017822188 556267265 /nfs/dbraw/zinc/26/72/65/556267265.db2.gz HFRBXPDBGFOZNM-XSFVSMFZSA-N -1 1 474.970 3.388 50 10 JGCAMM O=C(CCC(=O)N1CCCCCC1)N1CCc2cc(S(=O)(=O)[N-]c3ccc4c(c3)OCO4)ccc21 ZINC000035399153 569689755 /nfs/dbraw/zinc/68/97/55/569689755.db2.gz HHSXIVYKJAFFCN-UHFFFAOYSA-N -1 1 499.589 3.288 50 10 JGCAMM O=c1cc2c(c3oc(-c4ccc(O)c(O)c4)c(O)c([O-])c1-3)[C@@H](c1ccc3c(c1)OCO3)CC(=O)O2 ZINC000096221358 569738846 /nfs/dbraw/zinc/73/88/46/569738846.db2.gz XZWQMHOPHFEGIM-GFCCVEGCSA-N -1 1 476.393 3.452 50 10 biogenic JGCAMM COc1cc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)ccc1O ZINC000096222306 569739506 /nfs/dbraw/zinc/73/95/06/569739506.db2.gz JMPMALGZALIRCH-LBPRGKRZSA-N -1 1 478.409 3.438 50 10 biogenic JGCAMM COc1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(O)c(-c5ccc(O)c(O)c5)oc-4c32)cc1O ZINC000096222893 569739812 /nfs/dbraw/zinc/73/98/12/569739812.db2.gz SWTLQCOHBMMJIT-GFCCVEGCSA-N -1 1 478.409 3.438 50 10 biogenic JGCAMM Cc1ccc(-n2c([O-])c(C=Nc3cccc4c3C(=O)C3=CCC=C[C@H]3C4=O)c(=O)[nH]c2=O)cc1 ZINC000101125385 569783731 /nfs/dbraw/zinc/78/37/31/569783731.db2.gz AZMOJJDYAQZQGS-JJLAUHSJSA-N -1 1 453.454 3.311 50 10 JGCAMM CCN(CC)c1ccc([C@H]2CC(c3c(=O)[nH]c(=O)n(-c4cccc(Cl)c4)c3[O-])=NN2C(C)=O)cc1 ZINC000101456242 569798237 /nfs/dbraw/zinc/79/82/37/569798237.db2.gz LACDMPVDBMJEMO-OAQYLSRUSA-N -1 1 495.967 3.429 50 10 JGCAMM CC1=NN(c2ccccc2)C(=O)C1=Cc1c(=O)[nH]c(=O)n(-c2ccc(Br)c(C)c2)c1[O-] ZINC000103732232 569837530 /nfs/dbraw/zinc/83/75/30/569837530.db2.gz GZEVJDCUIPNENX-LFIBNONCSA-N -1 1 481.306 3.108 50 10 JGCAMM O=C(C[C@H](c1ccc(Cl)cc1)c1c([O-])nc2ccccn2c1=O)NCCc1ccc(O)c(O)c1 ZINC000206246171 569874649 /nfs/dbraw/zinc/87/46/49/569874649.db2.gz AUMSCIMBCFZKEP-GOSISDBHSA-N -1 1 479.920 3.346 50 10 JGCAMM O=C(C[C@H](c1c([O-])nc2ccccn2c1=O)C1CCCCC1)NCCc1ccc(O)c(O)c1 ZINC000217595616 569880411 /nfs/dbraw/zinc/88/04/11/569880411.db2.gz IENYYDKGCXTGPD-SFHVURJKSA-N -1 1 451.523 3.224 50 10 JGCAMM CCOc1cccc(N2C(=O)/C(=C/c3ccc(OCC(=O)[O-])c(Cl)c3)C(=O)NC2=S)c1 ZINC000002980837 521381985 /nfs/dbraw/zinc/38/19/85/521381985.db2.gz TXTNHXMZWIPLMI-OVCLIPMQSA-N -1 1 460.895 3.033 50 10 JGCAMM COc1cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)ccc1OCc1ccc(Br)cc1 ZINC000000658608 553737737 /nfs/dbraw/zinc/73/77/37/553737737.db2.gz FFQOJOUTGBDWQW-OQLLNIDSSA-N -1 1 461.337 3.293 50 10 JGCAMM CCOc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCCOc1ccc(OC)cc1 ZINC000002149697 554068682 /nfs/dbraw/zinc/06/86/82/554068682.db2.gz JNJFHFUIXNJWKY-UHFFFAOYSA-N -1 1 476.938 3.119 50 10 JGCAMM C[C@@H](Oc1ccc(/C=C2\C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1)C(=O)[O-] ZINC000002978678 554416289 /nfs/dbraw/zinc/41/62/89/554416289.db2.gz RFCJEERFGJFOOE-LKBVRNOZSA-N -1 1 475.320 3.132 50 10 JGCAMM CCOc1cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)cc([N+](=O)[O-])c1O ZINC000002985004 554419383 /nfs/dbraw/zinc/41/93/83/554419383.db2.gz DNHYNRUPKKVADX-QPEQYQDCSA-N -1 1 476.239 3.128 50 10 JGCAMM CCOc1ccc(N2C(=O)/C(=C\c3ccc(O[C@H](C)C(=O)[O-])c(OCC)c3)C(=O)NC2=S)cc1 ZINC000006508351 554548204 /nfs/dbraw/zinc/54/82/04/554548204.db2.gz VNXULTMADYZUBU-IIMQCXAKSA-N -1 1 484.530 3.167 50 10 JGCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccccc1 ZINC000009088110 554889958 /nfs/dbraw/zinc/88/99/58/554889958.db2.gz BKWMUPQNKLJALQ-UHFFFAOYSA-N -1 1 478.242 3.469 50 10 JGCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(I)c1OCc1ccccc1 ZINC000009088110 554889960 /nfs/dbraw/zinc/88/99/60/554889960.db2.gz BKWMUPQNKLJALQ-UHFFFAOYSA-N -1 1 478.242 3.469 50 10 JGCAMM COc1ccc(N2CCN(C(=O)c3cc([N-]S(=O)(=O)c4ccc(C)cc4)ccn3)CC2)cc1 ZINC000009152014 554939567 /nfs/dbraw/zinc/93/95/67/554939567.db2.gz BEZXZAILFJSQRY-UHFFFAOYSA-N -1 1 466.563 3.162 50 10 JGCAMM O=C([O-])c1ccc(N2C(=O)C[C@@H](N3C(=O)C(=CC=Cc4ccccc4)SC3=S)C2=O)cc1 ZINC000009494457 555278693 /nfs/dbraw/zinc/27/86/93/555278693.db2.gz WEEACUNPOHWAFM-UAYXSDCWSA-N -1 1 464.524 3.474 50 10 JGCAMM O=C([O-])c1ccc(N2C(=O)CC(N3C(=O)C(=CC=Cc4ccccc4)SC3=S)C2=O)cc1 ZINC000009494457 555278695 /nfs/dbraw/zinc/27/86/95/555278695.db2.gz WEEACUNPOHWAFM-UAYXSDCWSA-N -1 1 464.524 3.474 50 10 JGCAMM O=C(OCc1cc(=O)oc2cc([O-])c(O)cc12)c1nn(-c2ccccc2)c(=O)c2ccccc21 ZINC000009630669 555458446 /nfs/dbraw/zinc/45/84/46/555458446.db2.gz OUVORXCNFUVMJW-UHFFFAOYSA-N -1 1 456.410 3.260 50 10 JGCAMM COc1cc(/C=C2/C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000013893163 555641177 /nfs/dbraw/zinc/64/11/77/555641177.db2.gz BVVCXVNXZFASBK-UHFFFAOYSA-N -1 1 489.322 3.282 50 10 JGCAMM COc1cc(/C=C2\C(=O)[N-]C(=O)NC2=O)cc(Br)c1OCCOc1ccc(C)c(C)c1 ZINC000013893163 555641179 /nfs/dbraw/zinc/64/11/79/555641179.db2.gz BVVCXVNXZFASBK-UHFFFAOYSA-N -1 1 489.322 3.282 50 10 JGCAMM C[C@@H](Oc1ccc(/C=C2/C(=O)NC(=S)N(c3cccc(Br)c3)C2=O)cc1)C(=O)[O-] ZINC000012363088 555958629 /nfs/dbraw/zinc/95/86/29/555958629.db2.gz RFCJEERFGJFOOE-WIWNTQSISA-N -1 1 475.320 3.132 50 10 JGCAMM COc1cncnc1[N-]S(=O)(=O)c1ccc(NC=C2C(=O)N(c3ccc(C)cc3)N=C2C)cc1 ZINC000095471046 569723333 /nfs/dbraw/zinc/72/33/33/569723333.db2.gz SKNWFWRCBHJSML-UDWIEESQSA-N -1 1 478.534 3.313 50 10 JGCAMM COc1cncnc1[N-]S(=O)(=O)c1ccc(N=Cc2c(C)[nH]n(-c3ccc(C)cc3)c2=O)cc1 ZINC000095471046 569723335 /nfs/dbraw/zinc/72/33/35/569723335.db2.gz SKNWFWRCBHJSML-UDWIEESQSA-N -1 1 478.534 3.313 50 10 JGCAMM