smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC[C@]4(C)[C@@H]3CC[C@]12C ZINC000253531338 195474988 /nfs/dbraw/zinc/47/49/88/195474988.db2.gz PDHOCZMPAGFXIP-UYJNRJMHSA-N -1 0 488.625 3.477 50 30 JGEARM C=CCN1C(=O)/C(=C2\SC(=S)N(CCC(=O)[O-])C2=O)c2cc(Br)ccc21 ZINC000012343762 518830096 /nfs/dbraw/zinc/83/00/96/518830096.db2.gz LZIRQPJKWVOGKM-YPKPFQOOSA-N -1 0 453.339 3.028 50 30 JGEARM CCOC(=O)c1sc(NC=C2C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)c(C#N)c1C ZINC000013590379 521610375 /nfs/dbraw/zinc/61/03/75/521610375.db2.gz BHFFCQFZCPHNCM-ZROIWOOFSA-N -1 0 458.883 3.337 50 30 JGEARM COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3C(=O)[O-])C2)cc(OC)c1OC ZINC000018198271 522959543 /nfs/dbraw/zinc/95/95/43/522959543.db2.gz SGCLWZXUMJLFLQ-MCMMXHMISA-N -1 0 476.489 3.418 50 30 JGEARM COc1ccc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)c(OC)c1OC ZINC000020573429 523419913 /nfs/dbraw/zinc/41/99/13/523419913.db2.gz QZPZLISBWVCNPN-MOSHPQCFSA-N -1 0 454.523 3.090 50 30 JGEARM COc1ccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1OCc1ccc(Br)cc1 ZINC000009762530 523440522 /nfs/dbraw/zinc/44/05/22/523440522.db2.gz RTVWIGDCHGSSQE-KQFRHJRUSA-N -1 0 492.351 3.433 50 30 JGEARM COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC([O-])=C(C#N)c1nc(C)cs1 ZINC000009595279 524022298 /nfs/dbraw/zinc/02/22/98/524022298.db2.gz XJCRODNHSNZUMG-IBGZPJMESA-N -1 0 489.509 3.290 50 30 JGEARM CS(=O)(=O)c1ncc(Cl)c(C([O-])=C(C#N)c2nc3ccccc3n2Cc2ccccc2)n1 ZINC000006198998 525284067 /nfs/dbraw/zinc/28/40/67/525284067.db2.gz WIUUMLOEKNYYPM-OAHLLOKOSA-N -1 0 465.922 3.422 50 30 JGEARM NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1=O ZINC000012275824 527109859 /nfs/dbraw/zinc/10/98/59/527109859.db2.gz UBFWBXSQYVOSES-STZFKDTASA-N -1 0 482.265 3.068 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1 ZINC000009359022 527315097 /nfs/dbraw/zinc/31/50/97/527315097.db2.gz KIWDUKNIFIJHKW-HXUWFJFHSA-N -1 0 497.460 3.164 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccc(F)c1)c1cc(Cl)ccc1[O-] ZINC000020309025 527670704 /nfs/dbraw/zinc/67/07/04/527670704.db2.gz VBRHFFVYKREIJO-NRFANRHFSA-N -1 0 474.916 3.485 50 30 JGEARM CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2C)cc1 ZINC000002065016 554019690 /nfs/dbraw/zinc/01/96/90/554019690.db2.gz URXVBUUGWXIAHR-ISWCOFGISA-N -1 0 455.492 3.152 50 30 JGEARM C=CCn1c(=O)c2c(nc1SCC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])sc1c2CCC1 ZINC000002888956 554407611 /nfs/dbraw/zinc/40/76/11/554407611.db2.gz BDUNXQZLGKGJIY-INIZCTEOSA-N -1 0 469.588 3.037 50 30 JGEARM CN(C)c1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000006393599 554533223 /nfs/dbraw/zinc/53/32/23/554533223.db2.gz WBGUMDRKKYOTLY-HXUWFJFHSA-N -1 0 453.451 3.104 50 30 JGEARM Cc1nc(=O)[n-]c(SCC(=O)N(Cc2cccs2)c2ccc3c(c2)OCCO3)c1C#N ZINC000009155636 554945684 /nfs/dbraw/zinc/94/56/84/554945684.db2.gz WOAABNKFNMOSOY-UHFFFAOYSA-N -1 0 454.533 3.108 50 30 JGEARM COc1cccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)c1OCc1ccc(Br)cc1 ZINC000009762839 555487931 /nfs/dbraw/zinc/48/79/31/555487931.db2.gz NZLOSWGPXWXARY-YJCKXXIQSA-N -1 0 492.351 3.433 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(Cl)ccc1[O-] ZINC000020309008 555765300 /nfs/dbraw/zinc/76/53/00/555765300.db2.gz DHPKJVMAXGUKPZ-OAQYLSRUSA-N -1 0 474.916 3.485 50 30 JGEARM COc1ccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020309059 555765748 /nfs/dbraw/zinc/76/57/48/555765748.db2.gz LMHVWHRUIDVUFX-JOCHJYFZSA-N -1 0 486.952 3.355 50 30 JGEARM CC(C)c1nnc(NC(=O)CSc2nc(-c3ccc(N(C)C)cc3)c(C#N)c(=O)[n-]2)s1 ZINC000020550481 555807274 /nfs/dbraw/zinc/80/72/74/555807274.db2.gz IIXLCLDWYNWYMX-UHFFFAOYSA-N -1 0 455.569 3.080 50 30 JGEARM C=CCn1c(=O)c2ccc(C(=O)NC[C@@H](c3cccs3)N3CCOCC3)cc2[n-]c1=S ZINC000012549483 556029321 /nfs/dbraw/zinc/02/93/21/556029321.db2.gz ZLNFSXWNBHFFPT-SFHVURJKSA-N -1 0 456.593 3.110 50 30 JGEARM COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)[O-])CC4)ccc3C2=O)c1 ZINC000012880981 556123711 /nfs/dbraw/zinc/12/37/11/556123711.db2.gz LRPGQHXRHMSCMB-UUYOSTAYSA-N -1 0 467.474 3.022 50 30 biogenic JGEARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3ccc(C#N)cc3)cn2C)sc1C(=O)N1CCCC1 ZINC000065137423 569668243 /nfs/dbraw/zinc/66/82/43/569668243.db2.gz ZWBPEYCURQAONC-UHFFFAOYSA-N -1 0 455.565 3.366 50 30 JGEARM C[C@H](NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)C[C@H](c2ccccc2)C1)C(=O)[O-] ZINC000100168028 569754697 /nfs/dbraw/zinc/75/46/97/569754697.db2.gz XQTBBQGCZVDYHQ-FUHWJXTLSA-N -1 0 474.513 3.095 50 30 JGEARM COc1cc([N-]S(=O)(=O)c2ccc(NC=C3CCc4ccccc4C3=O)cc2)nc(OC)n1 ZINC000100374209 569758392 /nfs/dbraw/zinc/75/83/92/569758392.db2.gz JNPAEJNBAAXZPQ-PEZBUJJGSA-N -1 0 466.519 3.420 50 30 JGEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@@H]2O ZINC000253533134 570103221 /nfs/dbraw/zinc/10/32/21/570103221.db2.gz BFZQLSPWJPPRJJ-XDNJVSCNSA-N -1 0 464.628 3.182 50 30 JGEARM CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)[O-])[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533654 570103312 /nfs/dbraw/zinc/10/33/12/570103312.db2.gz PDHOCZMPAGFXIP-PYRIUYLJSA-N -1 0 488.625 3.477 50 30 JGEARM CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253534124 570103460 /nfs/dbraw/zinc/10/34/60/570103460.db2.gz ZLCYIEHMEHJOFC-JZRTWBLVSA-N -1 0 474.598 3.089 50 30 JGEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@H]2c2ccco2)nc1C ZINC000102694110 130240555 /nfs/dbraw/zinc/24/05/55/130240555.db2.gz LOEHCDJYYPHFAG-IBOXJLQUSA-N -1 0 454.460 3.466 50 30 JGEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3cc(OC)c(Cl)cc3OC)C2=O)cc1OC ZINC000002971693 518318701 /nfs/dbraw/zinc/31/87/01/518318701.db2.gz UWYRSTDBNATPRI-ZROIWOOFSA-N -1 0 470.865 3.044 50 30 JGEARM C=CCNc1nc2c(C)cccn2c(=O)c1/C=C1\SC(=S)N(CCCCCC(=O)[O-])C1=O ZINC000008872579 518964624 /nfs/dbraw/zinc/96/46/24/518964624.db2.gz SCEFNIQQVFHSEN-SSZFMOIBSA-N -1 0 472.592 3.447 50 30 JGEARM C=CCOc1ccc(C2=NO[C@](CC(=O)[O-])(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)C2)cc1 ZINC000015972283 519030201 /nfs/dbraw/zinc/03/02/01/519030201.db2.gz CIQPGJXHJXCLOH-JOCHJYFZSA-N -1 0 455.423 3.145 50 30 JGEARM C=CCn1c(COc2ccc(OC)cc2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000033608022 519187881 /nfs/dbraw/zinc/18/78/81/519187881.db2.gz BRYXWAWGKQPSBX-UHFFFAOYSA-N -1 0 454.508 3.481 50 30 JGEARM COc1cc(/C=C2\Oc3c(c(C)cc([O-])c3CN3CCN(C)CC3)C2=O)cc(OC)c1OC ZINC000020590406 521965528 /nfs/dbraw/zinc/96/55/28/521965528.db2.gz OQDYXNVSECAELA-ODLFYWEKSA-N -1 0 454.523 3.090 50 30 JGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccccc2F)cc1 ZINC000022185114 523565655 /nfs/dbraw/zinc/56/56/55/523565655.db2.gz PDXKVWDNEQBJJW-OAQYLSRUSA-N -1 0 482.489 3.265 50 30 JGEARM Cc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4c(c3)OCO4)cc2)nc(C)n1 ZINC000009273035 525287838 /nfs/dbraw/zinc/28/78/38/525287838.db2.gz VTTCKGCCUFXPGC-MDZDMXLPSA-N -1 0 452.492 3.431 50 30 JGEARM O=C(C[C@H]1N=C(NN=Cc2ccccc2Cl)N=C1[O-])Nc1ccc(OC(F)(F)F)cc1 ZINC000071285680 527182306 /nfs/dbraw/zinc/18/23/06/527182306.db2.gz FJQFQZNAKRZRSP-BYXSLANXSA-N -1 0 453.808 3.045 50 30 JGEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccc(Br)cc3)cc2)NC1=O ZINC000016115490 527632462 /nfs/dbraw/zinc/63/24/62/527632462.db2.gz UPDBTCIHOCRTQM-CTJICSLTSA-N -1 0 462.325 3.424 50 30 JGEARM CN(C)c1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCC(=O)[O-])cc1 ZINC000006393765 554533215 /nfs/dbraw/zinc/53/32/15/554533215.db2.gz WBGUMDRKKYOTLY-FQEVSTJZSA-N -1 0 453.451 3.104 50 30 JGEARM C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S1 ZINC000013143911 555341390 /nfs/dbraw/zinc/34/13/90/555341390.db2.gz GHFDDNKKWIRHCB-KXQYEYADSA-N -1 0 482.518 3.038 50 30 JGEARM CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3cccc(C(=O)[O-])c3)CC(=O)N2C)cc1 ZINC000013879930 555638488 /nfs/dbraw/zinc/63/84/88/555638488.db2.gz JWWJAMUOUDGKDR-KAMJJXHCSA-N -1 0 455.492 3.152 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(C(C)C)cc2)c([O-])c1 ZINC000020309496 555766586 /nfs/dbraw/zinc/76/65/86/555766586.db2.gz GIGNDYXXGLFROW-XMMPIXPASA-N -1 0 480.561 3.435 50 30 JGEARM CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(Br)c1OCC(=O)[O-] ZINC000023410722 556052158 /nfs/dbraw/zinc/05/21/58/556052158.db2.gz NTOARWSMUYYLBT-NUGSKGIGSA-N -1 0 477.315 3.479 50 30 JGEARM N#Cc1cc(NC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)ccc1Cl ZINC000025049069 556174306 /nfs/dbraw/zinc/17/43/06/556174306.db2.gz YMLWUPUVWUGLJO-UHFFFAOYSA-N -1 0 467.894 3.434 50 30 JGEARM CCOc1c(Br)cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1Br ZINC000027551953 556296506 /nfs/dbraw/zinc/29/65/06/556296506.db2.gz HSXWCSBANTXOMN-MJRCGYGRSA-N -1 0 479.150 3.007 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@@H]2c2cc(OC)ccc2OC)cc1 ZINC000027571684 556298456 /nfs/dbraw/zinc/29/84/56/556298456.db2.gz HRVVTJVDJNXLKD-OAQYLSRUSA-N -1 0 455.463 3.156 50 30 JGEARM COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3OCC(=O)[O-])C2)cc1OC ZINC000018198016 556304719 /nfs/dbraw/zinc/30/47/19/556304719.db2.gz YYSYDGSLQAEMGC-IZHWHUGBSA-N -1 0 476.489 3.174 50 30 JGEARM COc1cc([C@@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc([N+](=O)[O-])c1[O-] ZINC000018198484 556305598 /nfs/dbraw/zinc/30/55/98/556305598.db2.gz RKHKEEDXXZFWEG-WHEQGISXSA-N -1 0 493.476 3.333 50 30 JGEARM CCc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000032985239 569608289 /nfs/dbraw/zinc/60/82/89/569608289.db2.gz RCTUOCPLTBJFAR-UHFFFAOYSA-N -1 0 493.589 3.332 50 30 JGEARM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@@H](C)NC(=O)c1ccc(OC)cc1 ZINC000072191493 569699856 /nfs/dbraw/zinc/69/98/56/569699856.db2.gz BWPKZPKXZIKRLR-OAHLLOKOSA-N -1 0 495.561 3.393 50 30 JGEARM C[C@@H](NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)C[C@H](c2ccccc2)C1)C(=O)[O-] ZINC000100168032 569754748 /nfs/dbraw/zinc/75/47/48/569754748.db2.gz XQTBBQGCZVDYHQ-SJLPKXTDSA-N -1 0 474.513 3.095 50 30 JGEARM C=CCOc1ccc(CN(C)C(=O)c2ccccc2[N-]S(=O)(=O)c2ccc3[nH]c(=O)[nH]c3c2)cc1 ZINC000036702538 569780240 /nfs/dbraw/zinc/78/02/40/569780240.db2.gz SMIIJBJAXBEUNR-UHFFFAOYSA-N -1 0 492.557 3.494 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCc3nc(C(C)C)no3)C1=O)O2 ZINC000253413681 570098394 /nfs/dbraw/zinc/09/83/94/570098394.db2.gz VKMMKIYIAGFGIK-FPNTXNJKSA-N -1 0 495.532 3.297 50 30 JGEARM C[C@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533158 570103176 /nfs/dbraw/zinc/10/31/76/570103176.db2.gz BUWAVRAWKGFIAX-HNGJQNCISA-N -1 0 476.614 3.023 50 30 JGEARM CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253534127 570103420 /nfs/dbraw/zinc/10/34/20/570103420.db2.gz ZLCYIEHMEHJOFC-PUXCOOOISA-N -1 0 474.598 3.089 50 30 JGEARM C=CCSc1nc([O-])c(C(c2cccc(OC)c2)C2C(=O)N=C(SCC=C)NC2=O)c(=O)[nH]1 ZINC000016213770 519079529 /nfs/dbraw/zinc/07/95/29/519079529.db2.gz AUKIUSDMUIHMGB-UHFFFAOYSA-N -1 0 486.575 3.009 50 30 JGEARM C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)cc(OCC)c1OCC(=O)[O-] ZINC000027572142 519123787 /nfs/dbraw/zinc/12/37/87/519123787.db2.gz JNLOYVKKTYQNLU-UDWIEESQSA-N -1 0 493.516 3.117 50 30 JGEARM C=CCn1c(=O)c2c(nc1SCC(=O)N[C@H](Cc1ccccc1)C(=O)[O-])sc1c2CCC1 ZINC000002888957 519156591 /nfs/dbraw/zinc/15/65/91/519156591.db2.gz BDUNXQZLGKGJIY-MRXNPFEDSA-N -1 0 469.588 3.037 50 30 JGEARM C=CCn1c(SCC(=O)Nc2cccc(C(=O)[O-])c2)nnc1[C@H](C)NC(=O)c1ccc(OC)cc1 ZINC000072191492 519220257 /nfs/dbraw/zinc/22/02/57/519220257.db2.gz BWPKZPKXZIKRLR-HNNXBMFYSA-N -1 0 495.561 3.393 50 30 JGEARM CCOC(=O)N1CCC(N=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)[N-]c2ccccc2OC)CC1 ZINC000009090833 520922825 /nfs/dbraw/zinc/92/28/25/520922825.db2.gz LEQVKSVBVWKGCJ-UHFFFAOYSA-N -1 0 491.526 3.424 50 30 JGEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009242866 522171707 /nfs/dbraw/zinc/17/17/07/522171707.db2.gz MOBVBDNXBXHPKW-IBGZPJMESA-N -1 0 478.482 3.484 50 30 JGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1ccc(OC)c(OC)c1OC)O2 ZINC000020610740 523718960 /nfs/dbraw/zinc/71/89/60/523718960.db2.gz VVQATCUKPIAOHR-STZFKDTASA-N -1 0 473.522 3.129 50 30 biogenic JGEARM COc1ccc(NC(C)=C2C(=O)C(=O)N(CC(=O)[O-])[C@@H]2c2ccc(Br)cc2)cc1 ZINC000008695406 524379412 /nfs/dbraw/zinc/37/94/12/524379412.db2.gz DDSBWLDDRYPMTR-XLXASQRYSA-N -1 0 459.296 3.381 50 30 JGEARM Cc1cc([O-])c(CN2CCN(CCO)CC2)c2c1C(=O)/C(=C/c1cccc(Br)c1)O2 ZINC000020591415 525316079 /nfs/dbraw/zinc/31/60/79/525316079.db2.gz JMKNECTZLPQKGY-MOSHPQCFSA-N -1 0 473.367 3.189 50 30 JGEARM N#Cc1ccc(CN2CCN(C(=O)c3ccc([N-]S(=O)(=O)c4cccs4)cc3)CC2)cc1 ZINC000012507998 526613224 /nfs/dbraw/zinc/61/32/24/526613224.db2.gz SSBNJWYVRMYZGO-UHFFFAOYSA-N -1 0 466.588 3.379 50 30 JGEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1c1ccc(Br)cc1 ZINC000019794711 527607362 /nfs/dbraw/zinc/60/73/62/527607362.db2.gz JBTWRVWDORPGLH-MRXNPFEDSA-N -1 0 461.224 3.020 50 30 JGEARM CCOc1cc(/C=C2/NC(=O)[N-]C2=O)cc(I)c1OCc1ccccc1C#N ZINC000000658596 553737693 /nfs/dbraw/zinc/73/76/93/553737693.db2.gz QCYPKAMZCVJLAK-LZYBPNLTSA-N -1 0 489.269 3.321 50 30 JGEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(Br)c(C)c3)C2=O)cc1OC ZINC000002193086 554088364 /nfs/dbraw/zinc/08/83/64/554088364.db2.gz LDVNOWWHTJYEMX-LFIBNONCSA-N -1 0 469.291 3.445 50 30 JGEARM COc1ccc(CCNC(=S)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1OC ZINC000002851652 554379581 /nfs/dbraw/zinc/37/95/81/554379581.db2.gz NBZZSWDFUUPJPG-UHFFFAOYSA-N -1 0 473.580 3.235 50 30 JGEARM O=C([O-])[C@H](Cc1ccccc1)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000008791310 554684480 /nfs/dbraw/zinc/68/44/80/554684480.db2.gz KMSZAKXJAWDHMK-QMFCMINHSA-N -1 0 487.464 3.222 50 30 biogenic JGEARM C/C(CCc1ccc2c(c1)OCO2)=N\N1C(=N)S[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC1=O ZINC000008856753 554752776 /nfs/dbraw/zinc/75/27/76/554752776.db2.gz PNLFLOKSOHGHHY-TYPRRRQCSA-N -1 0 482.518 3.330 50 30 JGEARM CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1cc(OC)ccc1OC)C2=O)C(=O)[O-] ZINC000008876413 554771664 /nfs/dbraw/zinc/77/16/64/554771664.db2.gz RVHJJOUIUPKJBR-DCLIKHLBSA-N -1 0 469.490 3.314 50 30 biogenic JGEARM COc1cc(C=Nn2c(=S)[n-]nc2-c2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC(C)=O ZINC000009380171 555142131 /nfs/dbraw/zinc/14/21/31/555142131.db2.gz JSRNTVRENDMVGN-FOKLQQMPSA-N -1 0 488.522 3.458 50 30 JGEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009424580 555189212 /nfs/dbraw/zinc/18/92/12/555189212.db2.gz WVBUHONLZDKKQM-IBGZPJMESA-N -1 0 493.497 3.187 50 30 JGEARM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c([O-])c([N+](=O)[O-])c2)cc1OC ZINC000020258942 555744365 /nfs/dbraw/zinc/74/43/65/555744365.db2.gz NWAYBMGAUOHTIJ-ZFWWWQNUSA-N -1 0 468.462 3.331 50 30 JGEARM COc1ccc([C@@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c([O-])c([N+](=O)[O-])c2)cc1OC ZINC000020258938 555744460 /nfs/dbraw/zinc/74/44/60/555744460.db2.gz NWAYBMGAUOHTIJ-DZGCQCFKSA-N -1 0 468.462 3.331 50 30 JGEARM COc1cccc([C@@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020309001 555765405 /nfs/dbraw/zinc/76/54/05/555765405.db2.gz HVOKYWOIOJEDNB-JOCHJYFZSA-N -1 0 486.952 3.355 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(C)cc2)c([O-])c1 ZINC000020310236 555768347 /nfs/dbraw/zinc/76/83/47/555768347.db2.gz ZCANMSPUKZJIPY-QHCPKHFHSA-N -1 0 466.534 3.010 50 30 JGEARM COc1ccc([N-]S(=O)(=O)c2ccc(Cc3c(C)[nH]c(=O)c(C#N)c3C)cc2)c(OC)c1 ZINC000015860625 556031744 /nfs/dbraw/zinc/03/17/44/556031744.db2.gz REWVQFDXUXUEHG-UHFFFAOYSA-N -1 0 453.520 3.272 50 30 JGEARM CC[C@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O)C(=O)[O-] ZINC000012888816 556124650 /nfs/dbraw/zinc/12/46/50/556124650.db2.gz KGBWCBANTUTKBI-HEFXYJHBSA-N -1 0 499.516 3.323 50 30 biogenic JGEARM COc1ccc(CN2C(=O)c3ccccc3C2=O)cc1C(=O)OCC([O-])=C(C#N)c1nc(C)cs1 ZINC000013102858 556304197 /nfs/dbraw/zinc/30/41/97/556304197.db2.gz XJCRODNHSNZUMG-LJQANCHMSA-N -1 0 489.509 3.290 50 30 JGEARM COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(OCC(=O)[O-])cc3)C2)cc1OC ZINC000018198010 556304675 /nfs/dbraw/zinc/30/46/75/556304675.db2.gz PRAVTMVQBSZVKF-VOIUYBSRSA-N -1 0 476.489 3.174 50 30 JGEARM COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C(=O)[O-])cc3)C2)cc(OC)c1OC ZINC000018198122 556305016 /nfs/dbraw/zinc/30/50/16/556305016.db2.gz IVEBVCGPOONDQX-QRQCRPRQSA-N -1 0 476.489 3.418 50 30 JGEARM C#CCOc1c(Br)cc(/C=C2\SC(=S)N(CC(=O)[O-])C2=O)cc1OCC ZINC000018201400 556308938 /nfs/dbraw/zinc/30/89/38/556308938.db2.gz QTBCMWONRLWHCZ-JYRVWZFOSA-N -1 0 456.339 3.146 50 30 JGEARM O=C([O-])CN1C(=O)C(O)=C(C(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1c1ccc(Br)cc1 ZINC000019794710 556373847 /nfs/dbraw/zinc/37/38/47/556373847.db2.gz JBTWRVWDORPGLH-INIZCTEOSA-N -1 0 461.224 3.020 50 30 JGEARM CCOc1cc(CN=Nc2nc(C)cc(COC)c2C#N)cc(Br)c1OCC(=O)[O-] ZINC000032109669 556419841 /nfs/dbraw/zinc/41/98/41/556419841.db2.gz NTOARWSMUYYLBT-AQHIEDMUSA-N -1 0 477.315 3.479 50 30 JGEARM CSCC[C@H](/N=C(\NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)C(=O)[O-] ZINC000006131650 562936830 /nfs/dbraw/zinc/93/68/30/562936830.db2.gz QGHMSZNWVDLOMT-INIZCTEOSA-N -1 0 471.398 3.381 50 30 JGEARM CSCC[C@@H](/N=C(\NS(=O)(=O)c1ccc(Br)cc1)c1ccccc1)C(=O)[O-] ZINC000006131651 562936838 /nfs/dbraw/zinc/93/68/38/562936838.db2.gz QGHMSZNWVDLOMT-MRXNPFEDSA-N -1 0 471.398 3.381 50 30 JGEARM Cc1ccc(C)c(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000032985203 569608287 /nfs/dbraw/zinc/60/82/87/569608287.db2.gz VLUYHVNOLZGWHM-UHFFFAOYSA-N -1 0 493.589 3.386 50 30 JGEARM CCCc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])cc1 ZINC000033007097 569615260 /nfs/dbraw/zinc/61/52/60/569615260.db2.gz JTAJDPUUCBWRBA-UHFFFAOYSA-N -1 0 456.568 3.174 50 30 JGEARM Cc1csc(C(C#N)=C([O-])COC(=O)C(=Cc2ccco2)n2nnnc2-c2ccccc2)n1 ZINC000096869805 569743477 /nfs/dbraw/zinc/74/34/77/569743477.db2.gz PCRNOZVRQUSBQX-HJSBDDGSSA-N -1 0 460.475 3.116 50 30 JGEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4c(c3)OCO4)cc2)n1 ZINC000100114415 569753187 /nfs/dbraw/zinc/75/31/87/569753187.db2.gz KFGYFSCUXXZTOS-KTKRTIGZSA-N -1 0 452.492 3.431 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000100428071 569760562 /nfs/dbraw/zinc/76/05/62/569760562.db2.gz YLJCJVKHAIOQFD-NHFXJNLRSA-N -1 0 452.463 3.099 50 30 JGEARM COC(=O)c1ccccc1NC(=O)C(=O)C=C([O-])c1ccc(NC2=CC(=O)C(=O)c3ccccc32)cc1 ZINC000100721779 569767773 /nfs/dbraw/zinc/76/77/73/569767773.db2.gz OYHKTBVLVWDUSY-UHFFFAOYSA-N -1 0 496.475 3.472 50 30 JGEARM COc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(C)cc3)cc2)nc(OC)n1 ZINC000100822777 569771559 /nfs/dbraw/zinc/77/15/59/569771559.db2.gz IVUZIHDKXRAVLS-SEYXRHQNSA-N -1 0 454.508 3.412 50 30 JGEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1[C@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000102071771 569809310 /nfs/dbraw/zinc/80/93/10/569809310.db2.gz ZKWRWQBBIRNGEC-YSIASYRMSA-N -1 0 474.502 3.466 50 30 JGEARM Cc1ccc([C@@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000103612700 569836686 /nfs/dbraw/zinc/83/66/86/569836686.db2.gz OCKLEYNXVOIFDH-LFVOPCPISA-N -1 0 454.529 3.330 50 30 JGEARM COC(=O)c1ccc(N=C2S/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000252635734 570089884 /nfs/dbraw/zinc/08/98/84/570089884.db2.gz XACIEFVJPXJUAI-XMUNHXSFSA-N -1 0 456.476 3.179 50 30 JGEARM COc1ccc(CCNC(C)=C2C(=O)C=C3Oc4c(c([O-])c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)cc1 ZINC000253406988 570097222 /nfs/dbraw/zinc/09/72/22/570097222.db2.gz JKXZTYRKGOYGQO-LZNHGYHVSA-N -1 0 477.513 3.410 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCc3ccco3)C1=O)O2 ZINC000253411872 570097844 /nfs/dbraw/zinc/09/78/44/570097844.db2.gz PFKGPKMTVSZTND-WVZPCHHUSA-N -1 0 451.475 3.384 50 30 JGEARM C[C@H](O)[C@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000253499126 570100850 /nfs/dbraw/zinc/10/08/50/570100850.db2.gz PFYUSWKCIDXZRV-PXUJBDRCSA-N -1 0 489.609 3.161 50 30 JGEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533958 570103406 /nfs/dbraw/zinc/10/34/06/570103406.db2.gz VCFBNEFNDQSRKH-AIIDQFJJSA-N -1 0 488.650 3.185 50 30 JGEARM C[C@@H](O)[C@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533161 195477059 /nfs/dbraw/zinc/47/70/59/195477059.db2.gz BUWAVRAWKGFIAX-SZISTRDSSA-N -1 0 476.614 3.023 50 30 JGEARM C=CCOc1ccc(-c2nnc(CCC(=O)NCCc3ccccc3OC)c(=O)[n-]2)cc1OC ZINC000034766270 519009105 /nfs/dbraw/zinc/00/91/05/519009105.db2.gz WWWRLUBLUYFKGE-UHFFFAOYSA-N -1 0 464.522 3.118 50 30 JGEARM CCN1C(=O)[C@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000009846477 521533526 /nfs/dbraw/zinc/53/35/26/521533526.db2.gz WVQLLAFQMDWVTJ-ISWCOFGISA-N -1 0 455.492 3.152 50 30 JGEARM COc1cc(/C=N/n2c([O-])nc3c4cc(Br)ccc4[nH]c3c2=O)cc(OC)c1OC ZINC000009066622 522002599 /nfs/dbraw/zinc/00/25/99/522002599.db2.gz UUBKRMXHKGJTDG-LSFURLLWSA-N -1 0 473.283 3.254 50 30 JGEARM COCc1cc(C)nc(N=NCc2cc(OC)c(OCC(=O)[O-])cc2Br)c1C#N ZINC000035973984 522916888 /nfs/dbraw/zinc/91/68/88/522916888.db2.gz USMLEDHVLSVXQX-UYOCIXKTSA-N -1 0 463.288 3.089 50 30 JGEARM COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3OCC(=O)[O-])C2)cc1OC ZINC000018198021 525399467 /nfs/dbraw/zinc/39/94/67/525399467.db2.gz YYSYDGSLQAEMGC-MYYSRTQBSA-N -1 0 476.489 3.174 50 30 JGEARM COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)[O-])ccc3C2=O)c1OC ZINC000008790908 525767669 /nfs/dbraw/zinc/76/76/69/525767669.db2.gz ALWVJGZIYSIJGR-LELXDKESSA-N -1 0 487.530 3.021 50 30 biogenic JGEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)n1 ZINC000009980140 526426730 /nfs/dbraw/zinc/42/67/30/526426730.db2.gz UPDFZSOBSDDIRF-GOSISDBHSA-N -1 0 451.504 3.414 50 30 JGEARM O=C([O-])COc1ccccc1[C@@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccn3)nn21 ZINC000018198640 527619966 /nfs/dbraw/zinc/61/99/66/527619966.db2.gz JNMHPERKTYZLOC-OAQYLSRUSA-N -1 0 463.519 3.451 50 30 JGEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2cccc(OCc3ccc(Br)cc3)c2)NC1=O ZINC000012466228 527637047 /nfs/dbraw/zinc/63/70/47/527637047.db2.gz XVTHQBIOHKUHPS-PPAWOMOGSA-N -1 0 462.325 3.424 50 30 JGEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)NC1=O ZINC000016115066 527637491 /nfs/dbraw/zinc/63/74/91/527637491.db2.gz QSDFGMMXKGCQQS-BPGOPIFBSA-N -1 0 467.257 3.014 50 30 JGEARM O=c1c2c3c(sc2ncn1/N=C/c1cc(I)c([O-])c([N+](=O)[O-])c1)CCCC3 ZINC000002311090 554143392 /nfs/dbraw/zinc/14/33/92/554143392.db2.gz YAIPMYZPEGIJID-IFRROFPPSA-N -1 0 496.286 3.437 50 30 JGEARM N#Cc1cccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)c1 ZINC000009315548 555090467 /nfs/dbraw/zinc/09/04/67/555090467.db2.gz CQMXCVAAVKAQAH-UHFFFAOYSA-N -1 0 499.570 3.172 50 30 JGEARM N#CC(=C([O-])c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccc(F)cc2)cs1 ZINC000013145705 555343245 /nfs/dbraw/zinc/34/32/45/555343245.db2.gz LAGWSNSYPKBCJM-IBGZPJMESA-N -1 0 471.535 3.460 50 30 JGEARM O=[N+]([O-])c1cccc(C=NN=c2nc(Nc3ccc(Cl)cc3)[nH]c(N3CCOCC3)n2)c1[O-] ZINC000013899162 555645420 /nfs/dbraw/zinc/64/54/20/555645420.db2.gz OGHZURSYTPUFBA-WSDLNYQXSA-N -1 0 470.877 3.165 50 30 JGEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3)c(Br)c2)NC1=O ZINC000013940956 555652175 /nfs/dbraw/zinc/65/21/75/555652175.db2.gz JREFKBGMNPOGND-CTJICSLTSA-N -1 0 462.325 3.424 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccccc1F)c1cc(Cl)ccc1[O-] ZINC000020309054 555765540 /nfs/dbraw/zinc/76/55/40/555765540.db2.gz GHCGLCOQKHBPPW-NRFANRHFSA-N -1 0 474.916 3.485 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1cccs1)c1cc(Cl)ccc1[O-] ZINC000020309244 555766097 /nfs/dbraw/zinc/76/60/97/555766097.db2.gz YBSQGHQNIMMFGT-IBGZPJMESA-N -1 0 462.955 3.408 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2cccc(Cl)c2)c([O-])c1 ZINC000020309409 555766541 /nfs/dbraw/zinc/76/65/41/555766541.db2.gz GQTHEZVBYZBJDL-JOCHJYFZSA-N -1 0 486.952 3.355 50 30 JGEARM CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-] ZINC000012883253 556124000 /nfs/dbraw/zinc/12/40/00/556124000.db2.gz KBYRHFAACISZRS-QJYRWDQDSA-N -1 0 453.447 3.026 50 30 biogenic JGEARM COc1ccc(Nc2nc(N)nc(CSc3nc(-c4ccc(C)cc4)c(C#N)c(=O)[n-]3)n2)cc1 ZINC000018087639 556285948 /nfs/dbraw/zinc/28/59/48/556285948.db2.gz UVMKGISMSRLFIJ-UHFFFAOYSA-N -1 0 472.534 3.429 50 30 JGEARM COc1ccc(-c2nc(SCC(=O)NCCc3ccc(OC)c(OC)c3)[n-]c(=O)c2C#N)cc1 ZINC000030587726 556367778 /nfs/dbraw/zinc/36/77/78/556367778.db2.gz IZRNBIKDKPHYQG-UHFFFAOYSA-N -1 0 480.546 3.198 50 30 JGEARM Cc1c(-n2cc(C(=O)c3cc(Cl)ccc3[O-])cc(C#N)c2=O)c(=O)n(-c2ccccc2)n1C ZINC000008686092 562952652 /nfs/dbraw/zinc/95/26/52/562952652.db2.gz XYQSUONEEVPZIW-UHFFFAOYSA-N -1 0 460.877 3.097 50 30 JGEARM CC(C)Cc1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CCC#N)CC2)cc1 ZINC000032961970 569602668 /nfs/dbraw/zinc/60/26/68/569602668.db2.gz PUDRJZFISJWZPY-UHFFFAOYSA-N -1 0 470.595 3.420 50 30 JGEARM Cc1cc(C)c(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CCC#N)CC2)cc1C ZINC000032961977 569602745 /nfs/dbraw/zinc/60/27/45/569602745.db2.gz BWHWAWWMRVCXMB-UHFFFAOYSA-N -1 0 456.568 3.147 50 30 JGEARM CCOc1cc([C@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000095393726 569723085 /nfs/dbraw/zinc/72/30/85/569723085.db2.gz RKLJFTMXRLCRAG-VFNWGFHPSA-N -1 0 472.494 3.389 50 30 biogenic JGEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4c(c3)OCO4)cc2)s1 ZINC000100161709 569754395 /nfs/dbraw/zinc/75/43/95/569754395.db2.gz ZQAJPEVUMSDIGU-KTKRTIGZSA-N -1 0 458.521 3.439 50 30 JGEARM CCOc1cc(C=CC(=O)[N-]S(=O)(=O)CCN2C(=O)c3ccccc3C2=O)cc(Cl)c1OC ZINC000040129928 569817093 /nfs/dbraw/zinc/81/70/93/569817093.db2.gz ADAUMTYCNZBWPW-CMDGGOBGSA-N -1 0 492.937 3.343 50 30 JGEARM CC(=O)[C@@H]1C(=O)c2c(cccc2[N+](=O)[O-])C1=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000252616649 570086672 /nfs/dbraw/zinc/08/66/72/570086672.db2.gz KCUDZKPOFHIEIZ-IBGZPJMESA-N -1 0 493.501 3.325 50 30 JGEARM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252679744 570094364 /nfs/dbraw/zinc/09/43/64/570094364.db2.gz QMHLPEHSTBFMGO-TYXPEQSZSA-N -1 0 474.598 3.231 50 30 JGEARM COc1cccc(CNC(C)=C2C(=O)C=C3Oc4c(c([O-])c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)c1OC ZINC000253397557 570096108 /nfs/dbraw/zinc/09/61/08/570096108.db2.gz BMMJICBWQRGTLI-OEJOPCPASA-N -1 0 493.512 3.376 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCn3cnc4ccccc43)C1=O)O2 ZINC000253411703 570097667 /nfs/dbraw/zinc/09/76/67/570097667.db2.gz OZCJESFGYVCRDH-LZNHGYHVSA-N -1 0 487.512 3.208 50 30 JGEARM O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(F)c2)C1=C([O-])c1ccc(Br)cc1 ZINC000102928211 130401440 /nfs/dbraw/zinc/40/14/40/130401440.db2.gz XUNZMFOALQCHBE-NHFXJNLRSA-N -1 0 489.341 3.342 50 30 JGEARM C=CCOc1ccc(C2=NO[C@](CC(=O)[O-])(C(=O)Nc3ccc(C(C)=O)cc3)C2)cc1OC ZINC000016033253 519030362 /nfs/dbraw/zinc/03/03/62/519030362.db2.gz WVJLJVIDVNOFEO-XMMPIXPASA-N -1 0 452.463 3.439 50 30 JGEARM C=CCn1c(=O)c2ccc(C(=O)N3CCN(Cc4ccc(OCC)cc4)CC3)cc2[n-]c1=S ZINC000021476139 519196953 /nfs/dbraw/zinc/19/69/53/519196953.db2.gz YBWGVCKENIQVIJ-UHFFFAOYSA-N -1 0 464.591 3.228 50 30 JGEARM CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S1 ZINC000008661000 519347441 /nfs/dbraw/zinc/34/74/41/519347441.db2.gz MIRMKUJRKIQFJJ-HXZXCINFSA-N -1 0 479.562 3.456 50 30 JGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@H]2c2ccccc2F)cc1 ZINC000022185116 523564393 /nfs/dbraw/zinc/56/43/93/523564393.db2.gz PDXKVWDNEQBJJW-NRFANRHFSA-N -1 0 482.489 3.265 50 30 JGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc(O)c(OC)c2)cc1OC ZINC000016737395 523573150 /nfs/dbraw/zinc/57/31/50/523573150.db2.gz LPZXDIOQJZCGRU-LJQANCHMSA-N -1 0 483.502 3.361 50 30 JGEARM COc1ccc([C@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000020082511 525389879 /nfs/dbraw/zinc/38/98/79/525389879.db2.gz YVMREHMPJMCRDU-FQEVSTJZSA-N -1 0 470.434 3.055 50 30 JGEARM COc1cc([C@@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc([N+](=O)[O-])c1[O-] ZINC000018198486 525399419 /nfs/dbraw/zinc/39/94/19/525399419.db2.gz RKHKEEDXXZFWEG-MCMMXHMISA-N -1 0 493.476 3.333 50 30 JGEARM O=C(C[C@@H]1N=C(NN=Cc2ccccc2Cl)N=C1[O-])Nc1ccc(OC(F)(F)F)cc1 ZINC000071285681 527138897 /nfs/dbraw/zinc/13/88/97/527138897.db2.gz FJQFQZNAKRZRSP-CJEGQJQSSA-N -1 0 453.808 3.045 50 30 JGEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309610 527576036 /nfs/dbraw/zinc/57/60/36/527576036.db2.gz HAAMYANTTHNPRJ-POGDUCCYSA-N -1 0 484.905 3.215 50 30 JGEARM COc1ccc(S(=O)(=O)Nc2ccc(S(=O)(=O)[N-]C(=O)c3ccccc3)cc2)cc1OC ZINC000001119238 553911277 /nfs/dbraw/zinc/91/12/77/553911277.db2.gz HIMNYPYYSIZUPJ-UHFFFAOYSA-N -1 0 476.532 3.198 50 30 JGEARM C=CCN1C(=O)S/C(=C/c2cc(I)c(OCC(=O)[O-])c(OCC)c2)C1=O ZINC000002828687 554367385 /nfs/dbraw/zinc/36/73/85/554367385.db2.gz WATVURBPOUXYLJ-MDWZMJQESA-N -1 0 489.287 3.376 50 30 JGEARM CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)N[C@H](C(=O)OC)c1ccccc1 ZINC000006458752 554541628 /nfs/dbraw/zinc/54/16/28/554541628.db2.gz BBECXZSFJRUWCX-QUCCMNQESA-N -1 0 462.531 3.210 50 30 JGEARM O=C([O-])Cc1sc(NN=Cc2ccc(OCc3ccc(Br)cc3)cc2)nc1O ZINC000006996796 554563206 /nfs/dbraw/zinc/56/32/06/554563206.db2.gz UPDBTCIHOCRTQM-PPAWOMOGSA-N -1 0 462.325 3.424 50 30 JGEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCSC)C(=O)[O-])ccc3C2=O)cc1 ZINC000008789918 554682774 /nfs/dbraw/zinc/68/27/74/554682774.db2.gz LXZHYZGGSOOIFE-ISRVBRPNSA-N -1 0 457.504 3.013 50 30 biogenic JGEARM O=C([O-])[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1ccc3c(c1)OCO3)C2=O)c1ccccc1 ZINC000008876420 554771619 /nfs/dbraw/zinc/77/16/19/554771619.db2.gz NXWRDFUHUJTLPM-SPVXFMEISA-N -1 0 473.437 3.352 50 30 biogenic JGEARM COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)COc3ccccc3C#N)ccc2OC)cc1 ZINC000009130231 554929273 /nfs/dbraw/zinc/92/92/73/554929273.db2.gz DGSMULVYBWXWDJ-UHFFFAOYSA-N -1 0 467.503 3.394 50 30 JGEARM N#CC(=C([O-])c1cccc(S(=O)(=O)N2CCOCC2)c1)c1nc(-c2ccc(F)cc2)cs1 ZINC000013145706 555343133 /nfs/dbraw/zinc/34/31/33/555343133.db2.gz LAGWSNSYPKBCJM-LJQANCHMSA-N -1 0 471.535 3.460 50 30 JGEARM COc1cc(/C=C2/S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)ccc1OCC(=O)[O-] ZINC000013286278 555372045 /nfs/dbraw/zinc/37/20/45/555372045.db2.gz LTWOUHKXKDDCLI-MDIFQPDJSA-N -1 0 483.546 3.229 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccccc1F)c1cc(Cl)ccc1[O-] ZINC000020309208 555765620 /nfs/dbraw/zinc/76/56/20/555765620.db2.gz QTGJYJMPRWTZMA-HXUWFJFHSA-N -1 0 460.889 3.095 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1cc(Cl)ccc1[O-] ZINC000020309200 555765659 /nfs/dbraw/zinc/76/56/59/555765659.db2.gz FXYFSORNZOXYJU-FQEVSTJZSA-N -1 0 460.889 3.095 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)c([O-])c1 ZINC000020309391 555765956 /nfs/dbraw/zinc/76/59/56/555765956.db2.gz HDSUYHWLNMAONU-QFIPXVFZSA-N -1 0 486.952 3.355 50 30 JGEARM CCOC(=O)c1c2c(sc1NC([O-])=NS(=O)(=O)c1ccc(C)cc1)CN(CC)CC2 ZINC000023882272 556098466 /nfs/dbraw/zinc/09/84/66/556098466.db2.gz LLKPYOODKZUEBY-UHFFFAOYSA-N -1 0 451.570 3.326 50 30 JGEARM Cc1c(NN=C2C(=O)[N-]C(=O)N(c3ccc(Br)cc3)C2=O)c(=O)n(-c2ccccc2)n1C ZINC000017967273 556273242 /nfs/dbraw/zinc/27/32/42/556273242.db2.gz AWUNHAUGPCTKTF-KOEQRZSOSA-N -1 0 497.309 3.138 50 30 JGEARM C=CCCOc1ccc(-c2nnc(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)[n-]2)cc1 ZINC000034764315 569658241 /nfs/dbraw/zinc/65/82/41/569658241.db2.gz BFLRDGRDOPCWQF-UHFFFAOYSA-N -1 0 459.550 3.481 50 30 JGEARM Cc1nc(-c2cc(S(=O)(=O)[N-]c3cccc(C#N)c3)cn2C)sc1C(=O)N1CCCC1 ZINC000065137429 569668194 /nfs/dbraw/zinc/66/81/94/569668194.db2.gz PCBXWZHSVJEKKL-UHFFFAOYSA-N -1 0 455.565 3.366 50 30 JGEARM CCOc1cc([C@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000095393724 569723140 /nfs/dbraw/zinc/72/31/40/569723140.db2.gz RKLJFTMXRLCRAG-BTYIYWSLSA-N -1 0 472.494 3.389 50 30 biogenic JGEARM NS(=O)(=O)c1ccc(N=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000100428098 569760510 /nfs/dbraw/zinc/76/05/10/569760510.db2.gz ZWXWAVAESPLLFA-NUGSKGIGSA-N -1 0 467.454 3.192 50 30 JGEARM CCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=O)[N-][C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000101388113 569795763 /nfs/dbraw/zinc/79/57/63/569795763.db2.gz PYWKBQPXEZYRDD-OPQQBVKSSA-N -1 0 482.299 3.377 50 30 JGEARM CCN1CCN(Cc2c3c(c(C)cc2[O-])C(=O)/C(=C\c2cc(OC)c(OC)c(OC)c2)O3)CC1 ZINC000037857503 569799475 /nfs/dbraw/zinc/79/94/75/569799475.db2.gz PLWHCUXRALEPFK-UDWIEESQSA-N -1 0 468.550 3.480 50 30 JGEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@H]2O ZINC000252677929 570094029 /nfs/dbraw/zinc/09/40/29/570094029.db2.gz BFZQLSPWJPPRJJ-GRZAQXMDSA-N -1 0 464.628 3.182 50 30 JGEARM CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252679745 570094314 /nfs/dbraw/zinc/09/43/14/570094314.db2.gz QMHLPEHSTBFMGO-YNHUVAJESA-N -1 0 474.598 3.231 50 30 JGEARM COc1ccc(OCCNC(C)=C2C(=O)C=C3Oc4c(c([O-])c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)cc1 ZINC000253414394 570098561 /nfs/dbraw/zinc/09/85/61/570098561.db2.gz XJERMRRPBZPLMC-LZNHGYHVSA-N -1 0 493.512 3.246 50 30 JGEARM C[C@H](O)[C@@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533159 570103188 /nfs/dbraw/zinc/10/31/88/570103188.db2.gz BUWAVRAWKGFIAX-MYQQSPKWSA-N -1 0 476.614 3.023 50 30 JGEARM CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533652 570103308 /nfs/dbraw/zinc/10/33/08/570103308.db2.gz PDHOCZMPAGFXIP-HWCFWGCBSA-N -1 0 488.625 3.477 50 30 JGEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102657461 130233472 /nfs/dbraw/zinc/23/34/72/130233472.db2.gz INFAYCORMQGNAC-LFVOPCPISA-N -1 0 478.482 3.327 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000102890999 130372216 /nfs/dbraw/zinc/37/22/16/130372216.db2.gz SVXSAELOJLAKKQ-YDJIHCHBSA-N -1 0 452.463 3.099 50 30 JGEARM C#CCOc1ccc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1Br ZINC000015722469 518322004 /nfs/dbraw/zinc/32/20/04/518322004.db2.gz PGUIRACBVLQZRI-LFIBNONCSA-N -1 0 455.264 3.136 50 30 JGEARM CCOc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OC(=O)c1ccc(C)cc1 ZINC000002910804 520639966 /nfs/dbraw/zinc/63/99/66/520639966.db2.gz WMSSPNGHKUXSHC-BYWZACNXSA-N -1 0 455.492 3.009 50 30 JGEARM CCN1C(=O)[C@@H](CC(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000009846478 521528911 /nfs/dbraw/zinc/52/89/11/521528911.db2.gz WVQLLAFQMDWVTJ-KAMJJXHCSA-N -1 0 455.492 3.152 50 30 JGEARM COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OCc1ccc(Br)cc1 ZINC000016115360 521988253 /nfs/dbraw/zinc/98/82/53/521988253.db2.gz NIVMXVMNPCRKJG-KQFRHJRUSA-N -1 0 492.351 3.433 50 30 JGEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000009243083 522162570 /nfs/dbraw/zinc/16/25/70/522162570.db2.gz MOBVBDNXBXHPKW-LJQANCHMSA-N -1 0 478.482 3.484 50 30 JGEARM COc1cc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(C(=O)[O-])cc3)C2)cc(OC)c1OC ZINC000018199223 522920862 /nfs/dbraw/zinc/92/08/62/522920862.db2.gz AJIBKKVPNCVJTR-LHSJRXKWSA-N -1 0 491.504 3.000 50 30 JGEARM COc1ccc(-c2nnc(SCC(=O)[N-]S(=O)(=O)c3ccc(OC)c(OC)c3)o2)cc1 ZINC000040129835 523258460 /nfs/dbraw/zinc/25/84/60/523258460.db2.gz GFKMFPYCXZBMMF-UHFFFAOYSA-N -1 0 465.509 3.200 50 30 JGEARM COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](CC(C)C)C(=O)[O-])ccc3C2=O)c(OC)c1 ZINC000008876299 523412142 /nfs/dbraw/zinc/41/21/42/523412142.db2.gz MBIFWXUTZPFGMX-SKFLCBSZSA-N -1 0 469.490 3.314 50 30 biogenic JGEARM COc1ccc([C@@H]2C(C(=O)c3ccc([N+](=O)[O-])cc3)=C(O)C(=O)N2CCCC(=O)[O-])c(OC)c1 ZINC000020082514 525221860 /nfs/dbraw/zinc/22/18/60/525221860.db2.gz YVMREHMPJMCRDU-HXUWFJFHSA-N -1 0 470.434 3.055 50 30 JGEARM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000009329524 525389525 /nfs/dbraw/zinc/38/95/25/525389525.db2.gz NVMZVZURWFNFSY-FQEVSTJZSA-N -1 0 495.513 3.418 50 30 JGEARM N#CCCN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)cc2C(=O)[O-])CC1 ZINC000033078743 526460837 /nfs/dbraw/zinc/46/08/37/526460837.db2.gz QAIWIVXLZMUOLW-UHFFFAOYSA-N -1 0 457.328 3.435 50 30 JGEARM N#Cc1ccc(CN2CCN(C(=O)c3nn(-c4ccccc4C(F)(F)F)cc3[O-])CC2)cc1 ZINC000017843805 526614132 /nfs/dbraw/zinc/61/41/32/526614132.db2.gz BJHFZNOFUCHXQL-UHFFFAOYSA-N -1 0 455.440 3.426 50 30 JGEARM O=C([O-])C[C@H]1S/C(=N\N=C\c2cc(Br)ccc2OCc2ccccc2)NC1=O ZINC000004399088 527637931 /nfs/dbraw/zinc/63/79/31/527637931.db2.gz SDAWUTURMGHPMP-PPAWOMOGSA-N -1 0 462.325 3.424 50 30 JGEARM O=C(N=C([N-]S(=O)(=O)C(F)(F)F)NC(=O)OCc1ccccc1)OCc1ccccc1 ZINC000002511804 554231771 /nfs/dbraw/zinc/23/17/71/554231771.db2.gz GLZHTZVKRCUQRB-UHFFFAOYSA-N -1 0 459.402 3.249 50 30 JGEARM COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OCc1ccc(Br)cc1 ZINC000006624792 554556344 /nfs/dbraw/zinc/55/63/44/554556344.db2.gz NIVMXVMNPCRKJG-MMXTWKRJSA-N -1 0 492.351 3.433 50 30 JGEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](Cc4ccc(O)cc4)C(=O)[O-])ccc3C2=O)cc1 ZINC000008790868 554684058 /nfs/dbraw/zinc/68/40/58/554684058.db2.gz DQEFSBWPGXNJCO-XIERNQRLSA-N -1 0 489.480 3.208 50 30 biogenic JGEARM C=CCSc1nnc([N-]C(=O)c2nc(S(=O)(=O)Cc3ccccc3)ncc2Cl)s1 ZINC000008917171 554812112 /nfs/dbraw/zinc/81/21/12/554812112.db2.gz OHGOJQJGJDSYQM-UHFFFAOYSA-N -1 0 467.985 3.486 50 30 JGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000009456034 555225953 /nfs/dbraw/zinc/22/59/53/555225953.db2.gz XHXAFWUJUVYSLH-GOSISDBHSA-N -1 0 480.458 3.309 50 30 JGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000009470977 555254283 /nfs/dbraw/zinc/25/42/83/555254283.db2.gz XHXAFWUJUVYSLH-SFHVURJKSA-N -1 0 480.458 3.309 50 30 JGEARM COc1ccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3nccnc3OC)cc2)cc1OC ZINC000013372208 555392924 /nfs/dbraw/zinc/39/29/24/555392924.db2.gz NSRQBLDTVZEREK-ZHACJKMWSA-N -1 0 470.507 3.112 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1ccc(F)cc1)c1cc(Cl)ccc1[O-] ZINC000020309198 555765768 /nfs/dbraw/zinc/76/57/68/555765768.db2.gz FXYFSORNZOXYJU-HXUWFJFHSA-N -1 0 460.889 3.095 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@H]2c2cccc(Cl)c2)c([O-])c1 ZINC000020309411 555766534 /nfs/dbraw/zinc/76/65/34/555766534.db2.gz GQTHEZVBYZBJDL-QFIPXVFZSA-N -1 0 486.952 3.355 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(C)cc2)c([O-])c1 ZINC000020310233 555768445 /nfs/dbraw/zinc/76/84/45/555768445.db2.gz ZCANMSPUKZJIPY-HSZRJFAPSA-N -1 0 466.534 3.010 50 30 JGEARM COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@H]2c1ccc(C(=O)[O-])cc1 ZINC000017043656 556210135 /nfs/dbraw/zinc/21/01/35/556210135.db2.gz IXWYUUBPROJASH-QGZVFWFLSA-N -1 0 459.458 3.319 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCC(=O)[O-])[C@H]2c2cc(OC)ccc2OC)cc1 ZINC000027571687 556298497 /nfs/dbraw/zinc/29/84/97/556298497.db2.gz HRVVTJVDJNXLKD-NRFANRHFSA-N -1 0 455.463 3.156 50 30 JGEARM O=C([O-])COc1ccccc1[C@H]1C2C(=O)CCCC2=Nc2nc(SCc3ccccn3)nn21 ZINC000018198642 556305871 /nfs/dbraw/zinc/30/58/71/556305871.db2.gz JNMHPERKTYZLOC-NRFANRHFSA-N -1 0 463.519 3.451 50 30 JGEARM CCOC(=O)/C(=N\[N-]c1ccccc1[N+](=O)[O-])Sc1nnc(-c2ccc(OC)cc2)n1C ZINC000031839373 556408761 /nfs/dbraw/zinc/40/87/61/556408761.db2.gz NOZGOQOGPKQXKT-PTGBLXJZSA-N -1 0 456.484 3.480 50 30 JGEARM COc1ccc(CC(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000033010430 569616880 /nfs/dbraw/zinc/61/68/80/569616880.db2.gz WZVRJURXNZRRCY-UHFFFAOYSA-N -1 0 473.533 3.158 50 30 JGEARM C=CCn1c(CC(=O)Nc2ccc(F)cc2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191475 569699911 /nfs/dbraw/zinc/69/99/11/569699911.db2.gz UXXGXHHPTXTXNG-UHFFFAOYSA-N -1 0 469.498 3.213 50 30 JGEARM O=C(c1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1)N1CCOCC1 ZINC000084835264 569709719 /nfs/dbraw/zinc/70/97/19/569709719.db2.gz AUCNORVPIXAINW-ZZIIXHQDSA-N -1 0 453.502 3.378 50 30 JGEARM CCOc1cc([C@@H]2C(C(=O)OC[C@@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000095393725 569723144 /nfs/dbraw/zinc/72/31/44/569723144.db2.gz RKLJFTMXRLCRAG-YCRPNKLZSA-N -1 0 472.494 3.389 50 30 biogenic JGEARM CCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=C1NC(=O)N(Cc2cccc(C#N)c2)C1=O ZINC000096422945 569740456 /nfs/dbraw/zinc/74/04/56/569740456.db2.gz KVOGOOZGPIYJQQ-JAIQZWGSSA-N -1 0 458.434 3.013 50 30 JGEARM O=C(COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000245324894 570064119 /nfs/dbraw/zinc/06/41/19/570064119.db2.gz BVRAUGOZWGUPSD-UAKBNXIOSA-N -1 0 479.485 3.418 50 30 JGEARM CCOC(=O)c1ccc(N=C2S[C@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2C)cc1 ZINC000252629995 570089225 /nfs/dbraw/zinc/08/92/25/570089225.db2.gz URXVBUUGWXIAHR-KRWDZBQOSA-N -1 0 455.492 3.152 50 30 JGEARM O=C(c1ccccc1N=Nc1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1)N1CCOCC1 ZINC000252635675 570089869 /nfs/dbraw/zinc/08/98/69/570089869.db2.gz WZIOIJCPOQYPRB-UHFFFAOYSA-N -1 0 498.499 3.286 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@H]3OCCc4ccccc43)C1=O)O2 ZINC000253414670 570098675 /nfs/dbraw/zinc/09/86/75/570098675.db2.gz YEDQZACDTGASLV-MKPCDZAKSA-N -1 0 489.524 3.472 50 30 JGEARM C=CCc1cc(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)c(C)c3)C2=O)cc(OC)c1OCC(=O)OC ZINC000001176587 194061963 /nfs/dbraw/zinc/06/19/63/194061963.db2.gz DVXMYCUOHVJJHH-UDWIEESQSA-N -1 0 478.501 3.259 50 30 JGEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCc4ccccc43)c2)cc1 ZINC000003333406 194286710 /nfs/dbraw/zinc/28/67/10/194286710.db2.gz DVGXMHFFTNUUSO-UHFFFAOYSA-N -1 0 499.570 3.355 50 30 JGEARM COc1cccc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)c1OCc1ccc(Br)cc1 ZINC000006674409 194434342 /nfs/dbraw/zinc/43/43/42/194434342.db2.gz NZLOSWGPXWXARY-CPHRPENTSA-N -1 0 492.351 3.433 50 30 JGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@@H]1c1ccc(I)cc1 ZINC000102530528 130184127 /nfs/dbraw/zinc/18/41/27/130184127.db2.gz URCWLEZKFCWTAE-HVESIFNPSA-N -1 0 463.271 3.359 50 30 JGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102595125 130219709 /nfs/dbraw/zinc/21/97/09/130219709.db2.gz AZRNGYMLGLJAFM-SELCWUDQSA-N -1 0 480.458 3.152 50 30 JGEARM COc1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000102604726 130222008 /nfs/dbraw/zinc/22/20/08/130222008.db2.gz FWGIEQAYCXSQSJ-NHFXJNLRSA-N -1 0 495.513 3.261 50 30 JGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(OC)c(OC)cc2OC)O3)CC1 ZINC000020533316 521686598 /nfs/dbraw/zinc/68/65/98/521686598.db2.gz RMQMVAXFMVYFBM-QRVIBDJDSA-N -1 0 454.523 3.172 50 30 JGEARM CCc1nnc([N-]S(=O)(=O)c2ccc(Nc3cc(C#N)c(C#N)cc3[N+](=O)[O-])cc2)s1 ZINC000016193235 522777508 /nfs/dbraw/zinc/77/75/08/522777508.db2.gz PZXDMOWJZVJBQZ-UHFFFAOYSA-N -1 0 455.481 3.296 50 30 JGEARM COc1ccc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1OCc1ccc(Br)cc1 ZINC000012463394 523441461 /nfs/dbraw/zinc/44/14/61/523441461.db2.gz RTVWIGDCHGSSQE-MMXTWKRJSA-N -1 0 492.351 3.433 50 30 JGEARM COc1ccccc1C(=O)Nc1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)[O-])c2c1 ZINC000033010410 524359047 /nfs/dbraw/zinc/35/90/47/524359047.db2.gz MGEOITYPSHOHAZ-UHFFFAOYSA-N -1 0 459.506 3.230 50 30 JGEARM Cc1cc(F)ccc1S(=O)(=O)[N-]c1ccccc1C(=O)OCC(=O)NC1(C#N)CCCCC1 ZINC000011444157 525001601 /nfs/dbraw/zinc/00/16/01/525001601.db2.gz FJLHAFIUTXJSPU-UHFFFAOYSA-N -1 0 473.526 3.434 50 30 JGEARM CS(=O)(=O)c1ncc(Cl)c(C([O-])=C(C#N)c2nc3ccccc3n2Cc2ccccc2)n1 ZINC000006198999 525283230 /nfs/dbraw/zinc/28/32/30/525283230.db2.gz WIUUMLOEKNYYPM-HNNXBMFYSA-N -1 0 465.922 3.422 50 30 JGEARM C[C@H](O)[C@@H](NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000008789053 525830907 /nfs/dbraw/zinc/83/09/07/525830907.db2.gz PFYUSWKCIDXZRV-NXUDRRGMSA-N -1 0 489.609 3.161 50 30 biogenic JGEARM NS(=O)(=O)c1ccc(NN=C(c2ccc(Cl)c([N+](=O)[O-])c2)c2ccccc2C(=O)[O-])cc1 ZINC000020615086 527314550 /nfs/dbraw/zinc/31/45/50/527314550.db2.gz OMUQFQMBYPOHNY-LYBHJNIJSA-N -1 0 474.882 3.458 50 30 JGEARM O=[N+]([O-])c1ccc([O-])c(C=NN=c2nc(Nc3ccc(Cl)cc3)[nH]c(N3CCOCC3)n2)c1 ZINC000036132220 527369031 /nfs/dbraw/zinc/36/90/31/527369031.db2.gz VAGJNKTZCCLEJQ-WSDLNYQXSA-N -1 0 470.877 3.165 50 30 JGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102729918 536568965 /nfs/dbraw/zinc/56/89/65/536568965.db2.gz ZYMITXVWBHLENY-HVESIFNPSA-N -1 0 452.448 3.390 50 30 JGEARM CC(=O)[N-]S(=O)(=O)c1ccc(N2C(=O)C[C@@H](Sc3nc4ccccc4s3)C2=O)cc1 ZINC000001824514 553992990 /nfs/dbraw/zinc/99/29/90/553992990.db2.gz HXNXOGLONLYGJB-MRXNPFEDSA-N -1 0 461.546 3.386 50 30 JGEARM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)cc2)n1 ZINC000002098716 554041792 /nfs/dbraw/zinc/04/17/92/554041792.db2.gz CYAMHHSMEIBSPK-UHFFFAOYSA-N -1 0 460.331 3.357 50 30 JGEARM COC(=O)c1ccc(/N=C2/S/C(=C\c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000002167297 554075769 /nfs/dbraw/zinc/07/57/69/554075769.db2.gz XACIEFVJPXJUAI-OUNVDXJTSA-N -1 0 456.476 3.179 50 30 JGEARM C#CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(OC)cc3)C2=O)cc1Br ZINC000006645219 554557408 /nfs/dbraw/zinc/55/74/08/554557408.db2.gz PGUIRACBVLQZRI-WJDWOHSUSA-N -1 0 455.264 3.136 50 30 JGEARM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O ZINC000008790173 554683256 /nfs/dbraw/zinc/68/32/56/554683256.db2.gz KMSZAKXJAWDHMK-AYUJEJKZSA-N -1 0 487.464 3.222 50 30 biogenic JGEARM COc1cc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(C)C)C(=O)[O-])ccc3C2=O)cc(OC)c1OC ZINC000008791238 554684441 /nfs/dbraw/zinc/68/44/41/554684441.db2.gz IJNIUMQEZPROCG-UKZWNIFTSA-N -1 0 499.516 3.323 50 30 biogenic JGEARM COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)[O-])ccc3C2=O)c(OC)c1 ZINC000008876348 554771715 /nfs/dbraw/zinc/77/17/15/554771715.db2.gz PQXRGMGWABOJDC-VMHWHBCQSA-N -1 0 487.530 3.021 50 30 biogenic JGEARM COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(C#N)cc2)ccc1N1CCOCC1 ZINC000009492296 555271943 /nfs/dbraw/zinc/27/19/43/555271943.db2.gz NDHXNXQJODPEJQ-UHFFFAOYSA-N -1 0 492.557 3.457 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1cc(Cl)ccc1[O-] ZINC000020309023 555765334 /nfs/dbraw/zinc/76/53/34/555765334.db2.gz VBRHFFVYKREIJO-OAQYLSRUSA-N -1 0 474.916 3.485 50 30 JGEARM COc1cccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)c1 ZINC000020308999 555765402 /nfs/dbraw/zinc/76/54/02/555765402.db2.gz HVOKYWOIOJEDNB-QFIPXVFZSA-N -1 0 486.952 3.355 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccc(F)c1)c1cc(Cl)ccc1[O-] ZINC000020309205 555765549 /nfs/dbraw/zinc/76/55/49/555765549.db2.gz UVIHLASXKCBCPP-FQEVSTJZSA-N -1 0 460.889 3.095 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(C(C)C)cc2)c([O-])c1 ZINC000020309499 555766519 /nfs/dbraw/zinc/76/65/19/555766519.db2.gz GIGNDYXXGLFROW-DEOSSOPVSA-N -1 0 480.561 3.435 50 30 JGEARM COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4ccc(O)cc4)C(=O)[O-])ccc3C2=O)c1 ZINC000012884140 556124002 /nfs/dbraw/zinc/12/40/02/556124002.db2.gz XFDVAXSHRYEYDY-IHQWOVMBSA-N -1 0 489.480 3.208 50 30 biogenic JGEARM O=C([O-])[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)c1ccccc1 ZINC000012885168 556124369 /nfs/dbraw/zinc/12/43/69/556124369.db2.gz NXWRDFUHUJTLPM-QJWUKVPRSA-N -1 0 473.437 3.352 50 30 biogenic JGEARM COc1ccc(NC(=O)C([O-])=C(C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c([N+](=O)[O-])c1 ZINC000025574087 556222125 /nfs/dbraw/zinc/22/21/25/556222125.db2.gz RFFLIPPCWUANLL-AWEZNQCLSA-N -1 0 467.419 3.450 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000017208787 556241439 /nfs/dbraw/zinc/24/14/39/556241439.db2.gz WPBLSQQALOHBTD-FQEVSTJZSA-N -1 0 452.463 3.256 50 30 JGEARM COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3OCC(=O)[O-])C2)cc1OC ZINC000018198017 556304712 /nfs/dbraw/zinc/30/47/12/556304712.db2.gz YYSYDGSLQAEMGC-OYLFLEFRSA-N -1 0 476.489 3.174 50 30 JGEARM CCn1cc(/C=C2\Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)c2cc(OC)ccc21 ZINC000028182826 556316792 /nfs/dbraw/zinc/31/67/92/556316792.db2.gz DOPSJBDLIUICJE-QFEZKATASA-N -1 0 477.561 3.102 50 30 JGEARM CC(C)c1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1 ZINC000032961677 556578766 /nfs/dbraw/zinc/57/87/66/556578766.db2.gz NLSWTFZCYGGZHK-UHFFFAOYSA-N -1 0 456.568 3.345 50 30 JGEARM Cc1ccc(F)cc1S(=O)(=O)Nc1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)[O-])c2c1 ZINC000032985263 569608478 /nfs/dbraw/zinc/60/84/78/569608478.db2.gz SGWIEIYPXMHXFQ-UHFFFAOYSA-N -1 0 497.552 3.217 50 30 JGEARM COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C(O)C(C)C)[C@H]2c2ccc(C(=O)[O-])cc2)c1 ZINC000062621093 569613514 /nfs/dbraw/zinc/61/35/14/569613514.db2.gz YBQQKSUZOAPMFL-LJQANCHMSA-N -1 0 481.457 3.083 50 30 JGEARM Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])cc1C ZINC000033007067 569615244 /nfs/dbraw/zinc/61/52/44/569615244.db2.gz FJSKBYUJSHZGGS-UHFFFAOYSA-N -1 0 456.568 3.147 50 30 JGEARM C=CCOc1ccc(-c2nnc(CCC(=O)NCCc3ccc(OC)cc3)c(=O)[n-]2)cc1OC ZINC000034766277 569658414 /nfs/dbraw/zinc/65/84/14/569658414.db2.gz RZNCZRCEJQRHLY-UHFFFAOYSA-N -1 0 464.522 3.118 50 30 JGEARM Cn1c(C#N)c(C#N)nc1/N=N/c1cc2c(cc1[N-]S(=O)(=O)C(F)(F)F)N(C)CCC2 ZINC000100038351 569751841 /nfs/dbraw/zinc/75/18/41/569751841.db2.gz OACRUYJUWSOVQU-OCOZRVBESA-N -1 0 452.422 3.223 50 30 JGEARM C[C@@H](NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)C[C@@H](c2ccccc2)C1)C(=O)[O-] ZINC000100168037 569754700 /nfs/dbraw/zinc/75/47/00/569754700.db2.gz XQTBBQGCZVDYHQ-AEFFLSMTSA-N -1 0 474.513 3.095 50 30 JGEARM C=C(C)CN1CC[NH+]([C@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036353082 569771507 /nfs/dbraw/zinc/77/15/07/569771507.db2.gz FDGSJWGECAOZPR-FQEVSTJZSA-N -1 0 464.360 3.198 50 30 JGEARM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc([O-])c([N+](=O)[O-])c2)C1=O ZINC000037216850 569781627 /nfs/dbraw/zinc/78/16/27/569781627.db2.gz BJIJPOWCUBPRIF-BOPFTXTBSA-N -1 0 454.460 3.470 50 30 JGEARM O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccccc1 ZINC000101101219 569782913 /nfs/dbraw/zinc/78/29/13/569782913.db2.gz KOMVNFVGUYWBMG-NHFXJNLRSA-N -1 0 471.351 3.203 50 30 JGEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1[C@@H](c1ccccc1)[C@H](C#N)C(N)=O ZINC000102071767 569809299 /nfs/dbraw/zinc/80/92/99/569809299.db2.gz ZKWRWQBBIRNGEC-IHPCNDPISA-N -1 0 474.502 3.466 50 30 JGEARM CCOc1ccc(S(=O)(=O)[N-]C(=O)c2cccc(S(=O)(=O)N3CCCCC3)c2)cc1OCC ZINC000040129870 569816962 /nfs/dbraw/zinc/81/69/62/569816962.db2.gz JFUFLXDEDOQATO-UHFFFAOYSA-N -1 0 496.607 3.352 50 30 JGEARM CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])cc1 ZINC000040451063 569829246 /nfs/dbraw/zinc/82/92/46/569829246.db2.gz QDWRHQJQWAESNZ-UHFFFAOYSA-N -1 0 470.595 3.420 50 30 JGEARM CC(=O)[C@H]1C(=O)c2c(cccc2[N+](=O)[O-])C1=Nc1ccc(S(=O)(=O)[N-]c2nc(C)cc(C)n2)cc1 ZINC000252616650 570086696 /nfs/dbraw/zinc/08/66/96/570086696.db2.gz KCUDZKPOFHIEIZ-LJQANCHMSA-N -1 0 493.501 3.325 50 30 JGEARM COC(=O)c1ccc(N=C2S/C(=C/c3ccc(OCC(=O)[O-])c(OC)c3)C(=O)N2C)cc1 ZINC000252635733 570089860 /nfs/dbraw/zinc/08/98/60/570089860.db2.gz XACIEFVJPXJUAI-SKQRDRKASA-N -1 0 456.476 3.179 50 30 JGEARM COc1ccccc1CNC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000253410413 570097671 /nfs/dbraw/zinc/09/76/71/570097671.db2.gz NHQZANPOOWGFNT-WGKDYUSESA-N -1 0 463.486 3.367 50 30 JGEARM COc1ccccc1OCCNC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000253414147 570098501 /nfs/dbraw/zinc/09/85/01/570098501.db2.gz WPJUCSUJHCXPDD-LZNHGYHVSA-N -1 0 493.512 3.246 50 30 JGEARM CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253534123 570103391 /nfs/dbraw/zinc/10/33/91/570103391.db2.gz ZLCYIEHMEHJOFC-HHNQPZQHSA-N -1 0 474.598 3.089 50 30 JGEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(NC(=O)CSc3nc4c(cc3C#N)CCC4)cc2)n1 ZINC000002970422 194188049 /nfs/dbraw/zinc/18/80/49/194188049.db2.gz ZYMUPVLIXBQFGR-UHFFFAOYSA-N -1 0 494.602 3.380 50 30 JGEARM C=CCn1c(=O)c2ccc(C(=O)[O-])cc2nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2 ZINC000009662840 194859964 /nfs/dbraw/zinc/85/99/64/194859964.db2.gz DILMTEWBBASNNP-UHFFFAOYSA-N -1 0 453.564 3.458 50 30 JGEARM CC(=O)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)N[C@H](C(=O)[O-])[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253531337 195474926 /nfs/dbraw/zinc/47/49/26/195474926.db2.gz PDHOCZMPAGFXIP-RRBZMOCTSA-N -1 0 488.625 3.477 50 30 JGEARM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000102605850 130221981 /nfs/dbraw/zinc/22/19/81/130221981.db2.gz WRXPWTFDAXDIPE-LFVOPCPISA-N -1 0 465.487 3.253 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1 ZINC000102867112 130340024 /nfs/dbraw/zinc/34/00/24/130340024.db2.gz HOBNBHJRNKFESG-NHFXJNLRSA-N -1 0 497.460 3.008 50 30 JGEARM O=C([O-])c1ccccc1-c1c2ccc(=O)cc-2oc2cc(OCC(=O)ON3C(=O)CCC3=O)ccc21 ZINC000103609421 130649120 /nfs/dbraw/zinc/64/91/20/130649120.db2.gz FGUGYEPDPJYHAU-UHFFFAOYSA-N -1 0 487.420 3.249 50 30 JGEARM C#CCOc1c(CC=C)cc(/C=C2/C(=O)[N-]C(=S)N(c3ccc(F)cc3)C2=O)cc1OC ZINC000015012648 518315383 /nfs/dbraw/zinc/31/53/83/518315383.db2.gz XXNYMTIHMAXREP-UYRXBGFRSA-N -1 0 450.491 3.406 50 30 JGEARM CC(C)(C)NS(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)NC(C)(C)C)ccc1-2 ZINC000003077754 518769823 /nfs/dbraw/zinc/76/98/23/518769823.db2.gz YEVHGIMPIBGPJG-UHFFFAOYSA-N -1 0 465.597 3.047 50 30 JGEARM C=CCc1ccc(OCCOc2ccc(C=C3C(=O)[N-]C(=O)NC3=O)cc2OCC)c(OC)c1 ZINC000022229163 519137327 /nfs/dbraw/zinc/13/73/27/519137327.db2.gz XDKZEEZCFNPJSG-UHFFFAOYSA-N -1 0 466.490 3.030 50 30 JGEARM COc1ccccc1[N-]S(=O)(=O)c1ccc(C)c(NS(=O)(=O)c2cccc(C#N)c2)c1 ZINC000016129027 524644888 /nfs/dbraw/zinc/64/48/88/524644888.db2.gz DWGIHISBOUJMCO-UHFFFAOYSA-N -1 0 457.533 3.477 50 30 JGEARM COc1ccc(N=C2C(=O)N(CC(=O)[O-])[C@@H](c3ccc(Br)cc3)C2C(C)=O)cc1 ZINC000003624401 524674801 /nfs/dbraw/zinc/67/48/01/524674801.db2.gz GCRUBXVOLGZDNF-FQEVSTJZSA-N -1 0 459.296 3.381 50 30 JGEARM CS(=O)(=O)c1ccc2nc(/N=C(\[O-])c3cccn(OCc4ccccc4)c3=O)sc2c1 ZINC000020356166 525267621 /nfs/dbraw/zinc/26/76/21/525267621.db2.gz CFWKJTJZIBASQJ-UHFFFAOYSA-N -1 0 455.517 3.127 50 30 JGEARM C[C@H](NC1=C(C(=O)CCCN2C(=O)c3ccccc3C2=O)C(=O)C[C@@H](c2ccccc2)C1)C(=O)[O-] ZINC000001425475 525284531 /nfs/dbraw/zinc/28/45/31/525284531.db2.gz XQTBBQGCZVDYHQ-WMZOPIPTSA-N -1 0 474.513 3.095 50 30 JGEARM COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=CSc3ncccn3)c2c1 ZINC000014729829 525490861 /nfs/dbraw/zinc/49/08/61/525490861.db2.gz IBKUQJXZIJTFHD-UHFFFAOYSA-N -1 0 490.593 3.292 50 30 JGEARM N#CCCN1CCN(c2ccc(NC(=O)c3ccc(Br)cc3)c(C(=O)[O-])c2)CC1 ZINC000045967784 526460609 /nfs/dbraw/zinc/46/06/09/526460609.db2.gz RCMVYSUBYIOURG-UHFFFAOYSA-N -1 0 457.328 3.435 50 30 JGEARM O=C1[N-]C(=S)NC(=O)C1=NNc1c(Br)cc(Br)cc1Br ZINC000003083602 527056991 /nfs/dbraw/zinc/05/69/91/527056991.db2.gz YVZPOUCDDTWEPO-UHFFFAOYSA-N -1 0 484.955 3.113 50 30 JGEARM CN1CCC/C1=N\S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(Br)c2)cc1 ZINC000102787452 536347165 /nfs/dbraw/zinc/34/71/65/536347165.db2.gz ZJPJXBIBJOFTKE-LVZFUZTISA-N -1 0 472.386 3.063 50 30 JGEARM Cc1c(/N=C/c2cc(I)c([O-])c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C ZINC000000714686 553768016 /nfs/dbraw/zinc/76/80/16/553768016.db2.gz ZKQJOXWIXQZOAQ-KEBDBYFISA-N -1 0 478.246 3.453 50 30 JGEARM CCc1nnc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc4c(c3)OCO4)cc2)s1 ZINC000008441500 554591508 /nfs/dbraw/zinc/59/15/08/554591508.db2.gz ZQAJPEVUMSDIGU-MDZDMXLPSA-N -1 0 458.521 3.439 50 30 JGEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)NC1=O ZINC000008763335 554663251 /nfs/dbraw/zinc/66/32/51/554663251.db2.gz OXHAYXGMEREAEC-BCUFPXHISA-N -1 0 462.871 3.223 50 30 JGEARM COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@H](CC(C)C)C(=O)[O-])ccc3C2=O)c1 ZINC000008876273 554771506 /nfs/dbraw/zinc/77/15/06/554771506.db2.gz YAGPEJUZBWWHIG-AZHVYHFMSA-N -1 0 469.490 3.314 50 30 biogenic JGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009330110 555100609 /nfs/dbraw/zinc/10/06/09/555100609.db2.gz QZRBEERQGPBKGB-SFHVURJKSA-N -1 0 480.458 3.309 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccccc1F)c1cc(Cl)ccc1[O-] ZINC000020309052 555765584 /nfs/dbraw/zinc/76/55/84/555765584.db2.gz GHCGLCOQKHBPPW-OAQYLSRUSA-N -1 0 474.916 3.485 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCCN3CCOCC3)[C@@H]2c2ccc(Cl)cc2)c([O-])c1 ZINC000020309389 555766139 /nfs/dbraw/zinc/76/61/39/555766139.db2.gz HDSUYHWLNMAONU-JOCHJYFZSA-N -1 0 486.952 3.355 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1ccc(Cl)cc1)c1ccccc1[O-] ZINC000020310658 555769105 /nfs/dbraw/zinc/76/91/05/555769105.db2.gz NZTTWDVAJTTXFC-OAQYLSRUSA-N -1 0 456.926 3.346 50 30 JGEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)[O-])ccc3C2=O)cc1 ZINC000012883218 556123989 /nfs/dbraw/zinc/12/39/89/556123989.db2.gz LXZHYZGGSOOIFE-HDOAHBKWSA-N -1 0 457.504 3.013 50 30 biogenic JGEARM Cc1ccccc1S(=O)(=O)[N-]c1nc2ccccc2nc1N1CCN(c2ncccc2C#N)CC1 ZINC000024527800 556133824 /nfs/dbraw/zinc/13/38/24/556133824.db2.gz WUFYIWYIJCOPOL-UHFFFAOYSA-N -1 0 485.573 3.332 50 30 JGEARM COc1ccc(NC(=O)C([O-])=C(C#N)c2nc(-c3ccc([N+](=O)[O-])cc3)cs2)c([N+](=O)[O-])c1 ZINC000025574081 556222057 /nfs/dbraw/zinc/22/20/57/556222057.db2.gz RFFLIPPCWUANLL-CQSZACIVSA-N -1 0 467.419 3.450 50 30 JGEARM COc1ccc2[nH]cc(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=CSc3nccn3C)c2c1 ZINC000018077321 556284116 /nfs/dbraw/zinc/28/41/16/556284116.db2.gz VIDMMGRWKWCPGY-UHFFFAOYSA-N -1 0 492.609 3.236 50 30 JGEARM Cc1cc(C)cc(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000032985291 569608488 /nfs/dbraw/zinc/60/84/88/569608488.db2.gz CAACDAHFZKORKQ-UHFFFAOYSA-N -1 0 493.589 3.386 50 30 JGEARM Cc1ccc(CC(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000033010437 569616796 /nfs/dbraw/zinc/61/67/96/569616796.db2.gz IESIXCXIXWPOBV-UHFFFAOYSA-N -1 0 457.534 3.458 50 30 JGEARM C=CCCOc1ccc(-c2nnc(CCC(=O)N3CCN(c4ccccc4)CC3)c(=O)[n-]2)cc1OC ZINC000034767503 569658790 /nfs/dbraw/zinc/65/87/90/569658790.db2.gz QNRZAKPTHULZAV-UHFFFAOYSA-N -1 0 489.576 3.489 50 30 JGEARM [O-]c1c(Br)cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1Br ZINC000097433967 569744963 /nfs/dbraw/zinc/74/49/63/569744963.db2.gz BPMJQFRJUKSNRC-SCDVKCJHSA-N -1 0 475.116 3.129 50 30 JGEARM Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)[N-]C(=O)c1ccc(C)c(S(=O)(=O)N2CCCCC2)c1 ZINC000040162368 569822937 /nfs/dbraw/zinc/82/29/37/569822937.db2.gz MHMZUXDMHJIXAV-UHFFFAOYSA-N -1 0 481.552 3.080 50 30 JGEARM COC(=O)C[C@@H](c1cc(OC)c(OC(C)=O)c(OC)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217854982 569881918 /nfs/dbraw/zinc/88/19/18/569881918.db2.gz QFWWLGYKBGTCAF-INIZCTEOSA-N -1 0 454.431 3.167 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@H]3Cc4ccccc4O3)C1=O)O2 ZINC000253397435 570096035 /nfs/dbraw/zinc/09/60/35/570096035.db2.gz BKXQDHDVVQIJRU-WTTVNHAESA-N -1 0 475.497 3.162 50 30 JGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000102601357 130220726 /nfs/dbraw/zinc/22/07/26/130220726.db2.gz QQSBHZYGKIUVGV-SELCWUDQSA-N -1 0 480.458 3.152 50 30 JGEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nccs2)cc1 ZINC000102657465 130233420 /nfs/dbraw/zinc/23/34/20/130233420.db2.gz INFAYCORMQGNAC-WOOAAIBNSA-N -1 0 478.482 3.327 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccc(F)cc2)cc1 ZINC000102890997 130372181 /nfs/dbraw/zinc/37/21/81/130372181.db2.gz SVXSAELOJLAKKQ-NHFXJNLRSA-N -1 0 452.463 3.099 50 30 JGEARM C=CCn1c(SCC(=O)NCc2ccc(OC)c(C(=O)[O-])c2)nc2sc(CC)cc2c1=O ZINC000003331420 519207765 /nfs/dbraw/zinc/20/77/65/519207765.db2.gz ISGCCDFYFBWWFH-UHFFFAOYSA-N -1 0 473.576 3.322 50 30 JGEARM CC/N=C1/S/C(=C\c2ccc(OCC(=O)[O-])c(I)c2)C(=O)N1CC ZINC000002287819 520206843 /nfs/dbraw/zinc/20/68/43/520206843.db2.gz ZPVCWFFQYJTTRX-ROMCCWAQSA-N -1 0 460.293 3.067 50 30 JGEARM CCOC(=O)c1sc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)c(C#N)c1C ZINC000016682985 521610271 /nfs/dbraw/zinc/61/02/71/521610271.db2.gz ADSAOFWCPHDQQS-ZROIWOOFSA-N -1 0 458.883 3.337 50 30 JGEARM CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1ccc(OC)cc1OC)C2=O)C(=O)[O-] ZINC000009043475 522372607 /nfs/dbraw/zinc/37/26/07/522372607.db2.gz MCSGEOJHJVWQGI-BSOGEXCUSA-N -1 0 469.490 3.314 50 30 biogenic JGEARM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000009329523 525224465 /nfs/dbraw/zinc/22/44/65/525224465.db2.gz NVMZVZURWFNFSY-HXUWFJFHSA-N -1 0 495.513 3.418 50 30 JGEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309611 527576700 /nfs/dbraw/zinc/57/67/00/527576700.db2.gz HAAMYANTTHNPRJ-NCOMTNOPSA-N -1 0 484.905 3.215 50 30 JGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102733738 536568719 /nfs/dbraw/zinc/56/87/19/536568719.db2.gz QOVASNGETXUNTC-HVESIFNPSA-N -1 0 452.448 3.390 50 30 JGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@H]1c1ccc(I)cc1 ZINC000102877001 536854662 /nfs/dbraw/zinc/85/46/62/536854662.db2.gz UTXGXYLBVKSMLP-SELCWUDQSA-N -1 0 493.297 3.368 50 30 JGEARM CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)([O-])=NC(=O)NC3CCC(C)CC3)cc2)C1=O ZINC000000537791 553711112 /nfs/dbraw/zinc/71/11/12/553711112.db2.gz WIGIZIANZCJQQY-UHFFFAOYSA-N -1 0 490.626 3.278 50 30 fda JGEARM COc1ccc(-c2n[n-]c(=S)n2N=Cc2cc(OC)c(OC(C)=O)c(OC)c2)cc1OC ZINC000001475980 553976820 /nfs/dbraw/zinc/97/68/20/553976820.db2.gz SFHQUMUTAHVADT-SSDVNMTOSA-N -1 0 458.496 3.450 50 30 JGEARM COC(=O)c1ccc(COc2c(OC)cc(C=Nn3c(=S)[n-]nc3C(F)F)cc2OC)o1 ZINC000002791708 554347047 /nfs/dbraw/zinc/34/70/47/554347047.db2.gz VPHABWIVTPDVMY-GZIVZEMBSA-N -1 0 468.438 3.362 50 30 JGEARM O=C1Nc2ccccc2C1=N[N-]c1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCCCC2)n1 ZINC000008427523 554582910 /nfs/dbraw/zinc/58/29/10/554582910.db2.gz LTURAPJDQVOZJM-UHFFFAOYSA-N -1 0 459.470 3.282 50 30 JGEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000009424579 555189205 /nfs/dbraw/zinc/18/92/05/555189205.db2.gz WVBUHONLZDKKQM-LJQANCHMSA-N -1 0 493.497 3.187 50 30 JGEARM C=CCNC(=O)[C@@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000013358440 555385229 /nfs/dbraw/zinc/38/52/29/555385229.db2.gz MWRVJOGZAPSQJE-HNNXBMFYSA-N -1 0 498.424 3.218 50 30 JGEARM CCOC(=O)c1ccc(/N=C2\S[C@H](C(=O)Nc3cccc(C(=O)[O-])c3)CC(=O)N2C)cc1 ZINC000013879932 555638469 /nfs/dbraw/zinc/63/84/69/555638469.db2.gz JWWJAMUOUDGKDR-ISWCOFGISA-N -1 0 455.492 3.152 50 30 JGEARM N#Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCOCC3)ccc2Oc2ccccc2)cc1 ZINC000024923875 556163509 /nfs/dbraw/zinc/16/35/09/556163509.db2.gz BROQUGAITYQVLF-UHFFFAOYSA-N -1 0 499.570 3.172 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017124893 556220677 /nfs/dbraw/zinc/22/06/77/556220677.db2.gz NLHVWNCOYLOMGW-HXUWFJFHSA-N -1 0 479.470 3.025 50 30 JGEARM COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccccc3C(=O)[O-])C2)cc(OC)c1OC ZINC000018198269 556305259 /nfs/dbraw/zinc/30/52/59/556305259.db2.gz SGCLWZXUMJLFLQ-WHEQGISXSA-N -1 0 476.489 3.418 50 30 JGEARM COc1cc([C@H]2C3C(=O)C[C@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc([N+](=O)[O-])c1[O-] ZINC000018198490 556305498 /nfs/dbraw/zinc/30/54/98/556305498.db2.gz RKHKEEDXXZFWEG-DMZKTXOQSA-N -1 0 493.476 3.333 50 30 JGEARM COc1cc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(C(=O)[O-])cc3)C2)cc(OC)c1OC ZINC000018199228 556306970 /nfs/dbraw/zinc/30/69/70/556306970.db2.gz AJIBKKVPNCVJTR-SZNDQCEHSA-N -1 0 491.504 3.000 50 30 JGEARM Cc1oc(-n2cccc2)c(C#N)c1C(=O)Nc1cc(S(=O)(=O)N2CCCCC2)ccc1[O-] ZINC000032855820 556512377 /nfs/dbraw/zinc/51/23/77/556512377.db2.gz DKVJSDXCGOTXDW-UHFFFAOYSA-N -1 0 454.508 3.383 50 30 JGEARM CC(C)Cc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1 ZINC000032961680 556578664 /nfs/dbraw/zinc/57/86/64/556578664.db2.gz NKZHTHSTIDTMEX-UHFFFAOYSA-N -1 0 470.595 3.420 50 30 JGEARM Cc1cccc(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000032985278 569608470 /nfs/dbraw/zinc/60/84/70/569608470.db2.gz QGIKQUKWZGRWRA-UHFFFAOYSA-N -1 0 479.562 3.078 50 30 JGEARM N#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc(F)cc3Cl)c(C(=O)[O-])c2)CC1 ZINC000033007108 569615175 /nfs/dbraw/zinc/61/51/75/569615175.db2.gz URXNBUCFROKPMZ-UHFFFAOYSA-N -1 0 466.922 3.014 50 30 JGEARM COc1ccc(C(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1 ZINC000033010412 569616683 /nfs/dbraw/zinc/61/66/83/569616683.db2.gz GRPMYEYUBPLDSY-UHFFFAOYSA-N -1 0 459.506 3.230 50 30 JGEARM C=CCN1CCN(C(=O)CCc2nnc(-c3ccc(OCc4cccc(F)c4)cc3)[n-]c2=O)CC1 ZINC000034763172 569658124 /nfs/dbraw/zinc/65/81/24/569658124.db2.gz IJHQRRUIXGJVMU-UHFFFAOYSA-N -1 0 477.540 3.225 50 30 JGEARM C=CCn1c(CCNC(=O)c2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191507 569699907 /nfs/dbraw/zinc/69/99/07/569699907.db2.gz SRJLUZCWJSATMV-UHFFFAOYSA-N -1 0 483.525 3.005 50 30 JGEARM CCOc1cc([C@@H]2C(C(=O)OC[C@H]3CCCO3)=C(C)NC3=C2C(=O)CCC3)cc([N+](=O)[O-])c1[O-] ZINC000095393727 569723096 /nfs/dbraw/zinc/72/30/96/569723096.db2.gz RKLJFTMXRLCRAG-QVKFZJNVSA-N -1 0 472.494 3.389 50 30 biogenic JGEARM COc1cc(C(=O)Nc2c(N=Nc3ccc(Cl)cc3Cl)c(=O)[n-]n2C)cc(OC)c1OC ZINC000101389275 569795820 /nfs/dbraw/zinc/79/58/20/569795820.db2.gz QPIXXGJARDYKQD-XJEHFIOGSA-N -1 0 480.308 3.003 50 30 JGEARM O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(F)c2)C1=C([O-])c1ccc(Br)cc1 ZINC000102928210 569827264 /nfs/dbraw/zinc/82/72/64/569827264.db2.gz XUNZMFOALQCHBE-YDJIHCHBSA-N -1 0 489.341 3.342 50 30 JGEARM NS(=O)(=O)c1ccc(N=Cc2c(=O)n(-c3nc4ccccc4s3)[n-]c2C(F)(F)F)cc1 ZINC000252680385 570094478 /nfs/dbraw/zinc/09/44/78/570094478.db2.gz ZWXWAVAESPLLFA-UHFFFAOYSA-N -1 0 467.454 3.192 50 30 JGEARM COc1ccccc1CCNC(C)=C1C(=O)C=C2Oc3c(c([O-])c(C)c(O)c3C(C)=O)[C@@]2(C)C1=O ZINC000253405095 570097046 /nfs/dbraw/zinc/09/70/46/570097046.db2.gz IBXOQQLGXABXIV-LZNHGYHVSA-N -1 0 477.513 3.410 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCC(=O)Nc3ccccc3)C1=O)O2 ZINC000253413523 570098219 /nfs/dbraw/zinc/09/82/19/570098219.db2.gz UZSFYCOGNWKUNO-LZNHGYHVSA-N -1 0 490.512 3.187 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3ccc4c(c3)OCO4)C1=O)O2 ZINC000253414715 570098586 /nfs/dbraw/zinc/09/85/86/570098586.db2.gz YIKTZINFYWAUHW-CTSWPSOHSA-N -1 0 477.469 3.087 50 30 JGEARM C#CCOc1cc(Br)c(/C=C2\C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1OC ZINC000002948227 194176673 /nfs/dbraw/zinc/17/66/73/194176673.db2.gz JDPSUNWXKHKEKU-MHWRWJLKSA-N -1 0 469.291 3.445 50 30 JGEARM Cc1cc(C(=O)CSc2[n-]c(=O)nc(C)c2C#N)c(C)n1C[C@H]1COc2ccccc2O1 ZINC000009594426 194793054 /nfs/dbraw/zinc/79/30/54/194793054.db2.gz HUSRSJCDHMRVMO-INIZCTEOSA-N -1 0 450.520 3.183 50 30 JGEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102603596 130221427 /nfs/dbraw/zinc/22/14/27/130221427.db2.gz BDYHSYJPPJXOJA-WOOAAIBNSA-N -1 0 493.497 3.031 50 30 JGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc(F)cc2)s1 ZINC000102604432 130221697 /nfs/dbraw/zinc/22/16/97/130221697.db2.gz GRMISORWWOQUKE-GHNGSUTGSA-N -1 0 453.451 3.383 50 30 JGEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102714361 130260896 /nfs/dbraw/zinc/26/08/96/130260896.db2.gz IDLMYUNGSMMEKO-JBCNATCCSA-N -1 0 478.457 3.413 50 30 JGEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@@H]2c2ccco2)nc1C ZINC000102860648 130331599 /nfs/dbraw/zinc/33/15/99/130331599.db2.gz ISTARRFRYKFZAR-UYTDBDHRSA-N -1 0 454.460 3.466 50 30 JGEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(C)cc3)c(OCC)c2)C1=O ZINC000009310586 518839187 /nfs/dbraw/zinc/83/91/87/518839187.db2.gz CKPCXGGKXVFLIQ-UYRXBGFRSA-N -1 0 463.490 3.059 50 30 JGEARM C=CCOc1ccc(C2=NO[C@@](CC(=O)[O-])(C(=O)Nc3ccc(C(C)=O)cc3)C2)cc1OC ZINC000009043811 519029806 /nfs/dbraw/zinc/02/98/06/519029806.db2.gz WVJLJVIDVNOFEO-DEOSSOPVSA-N -1 0 452.463 3.439 50 30 JGEARM C=CCc1cccc(CNc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)c1O ZINC000009546577 519142744 /nfs/dbraw/zinc/14/27/44/519142744.db2.gz LRFBFXZQKLWXDV-UHFFFAOYSA-N -1 0 456.524 3.341 50 30 JGEARM CN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(Br)cc4c2OCOC4)O3)CC1 ZINC000020649885 523907998 /nfs/dbraw/zinc/90/79/98/523907998.db2.gz BYLYUKXUPSCTCY-JMIUGGIZSA-N -1 0 487.350 3.385 50 30 JGEARM COc1cccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(C)C)C(=O)[O-])ccc3C2=O)c1OC ZINC000008790575 525769093 /nfs/dbraw/zinc/76/90/93/525769093.db2.gz FFYRNGHUAOQYHX-UTYYKHSJSA-N -1 0 469.490 3.314 50 30 biogenic JGEARM Cc1csc(C(C#N)=C([O-])COC(=O)C(=Cc2ccco2)n2nnnc2-c2ccccc2)n1 ZINC000009244947 526400378 /nfs/dbraw/zinc/40/03/78/526400378.db2.gz PCRNOZVRQUSBQX-PGLQMZEQSA-N -1 0 460.475 3.116 50 30 JGEARM O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000009178512 526952573 /nfs/dbraw/zinc/95/25/73/526952573.db2.gz KGAJIZBXDFMING-YDJIHCHBSA-N -1 0 489.341 3.342 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@@H]2c2ccccc2F)cc1 ZINC000009374092 527315351 /nfs/dbraw/zinc/31/53/51/527315351.db2.gz KIWDUKNIFIJHKW-FQEVSTJZSA-N -1 0 497.460 3.164 50 30 JGEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2cc(Br)ccc2OCc2ccccc2)NC1=O ZINC000009762827 527631162 /nfs/dbraw/zinc/63/11/62/527631162.db2.gz SDAWUTURMGHPMP-CTJICSLTSA-N -1 0 462.325 3.424 50 30 JGEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccc(OCc3ccccc3)c(Br)c2)NC1=O ZINC000001159086 527637916 /nfs/dbraw/zinc/63/79/16/527637916.db2.gz JREFKBGMNPOGND-PPAWOMOGSA-N -1 0 462.325 3.424 50 30 JGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccc(OC)cc2)[C@@H]1c1ccc(I)cc1 ZINC000102877003 536855249 /nfs/dbraw/zinc/85/52/49/536855249.db2.gz UTXGXYLBVKSMLP-GHNGSUTGSA-N -1 0 493.297 3.368 50 30 JGEARM CS(=O)(=O)c1ccc(S([O-])=CC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c([N+](=O)[O-])c1 ZINC000006023476 554500232 /nfs/dbraw/zinc/50/02/32/554500232.db2.gz WYIWBUQYCIGUFK-JGCGQSQUSA-N -1 0 484.511 3.250 50 30 JGEARM COc1cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc(Br)c1OCc1ccccc1 ZINC000006603462 554556406 /nfs/dbraw/zinc/55/64/06/554556406.db2.gz IEKURFJLVHJBRJ-YJCKXXIQSA-N -1 0 492.351 3.433 50 30 JGEARM CC[C@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-] ZINC000008790401 554683599 /nfs/dbraw/zinc/68/35/99/554683599.db2.gz KBYRHFAACISZRS-LKCDIHHPSA-N -1 0 453.447 3.026 50 30 biogenic JGEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)[O-])CC4)ccc3C2=O)c(OC)c1 ZINC000008791208 554684451 /nfs/dbraw/zinc/68/44/51/554684451.db2.gz UHCZOYDGFUSCHQ-JJFYIABZSA-N -1 0 467.474 3.022 50 30 biogenic JGEARM C=CCSc1ncc(Cl)c(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)n1 ZINC000008845869 554743914 /nfs/dbraw/zinc/74/39/14/554743914.db2.gz PHLCJTWLHGTUKW-UHFFFAOYSA-N -1 0 462.944 3.251 50 30 JGEARM C/C(CCc1ccc2c(c1)OCO2)=N\N1C(=N)S[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)CC1=O ZINC000008856750 554752863 /nfs/dbraw/zinc/75/28/63/554752863.db2.gz PNLFLOKSOHGHHY-OQWAZSASSA-N -1 0 482.518 3.330 50 30 JGEARM CC[C@@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc(OC)c(OC)c1OC)C2=O)C(=O)[O-] ZINC000008876231 554771499 /nfs/dbraw/zinc/77/14/99/554771499.db2.gz KGBWCBANTUTKBI-LHLRFHJVSA-N -1 0 499.516 3.323 50 30 biogenic JGEARM COc1cccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000008968534 554842939 /nfs/dbraw/zinc/84/29/39/554842939.db2.gz WOWZTBZRKXRMJR-LJQANCHMSA-N -1 0 465.487 3.409 50 30 JGEARM COc1cc(/C=C2\S/C(=N/c3ccc(C(=O)[O-])cc3)NC2=O)c(Br)cc1OCCO ZINC000013914096 555646118 /nfs/dbraw/zinc/64/61/18/555646118.db2.gz CSBPBFDLDVXMKP-MFOYZWKCSA-N -1 0 493.335 3.419 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2cccc(OC(C)C)c2)c([O-])c1 ZINC000020309551 555766987 /nfs/dbraw/zinc/76/69/87/555766987.db2.gz DJUUOQLXUAQBPJ-XMMPIXPASA-N -1 0 496.560 3.099 50 30 JGEARM O=C(c1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccccc1)N1CCOCC1 ZINC000012376581 555964492 /nfs/dbraw/zinc/96/44/92/555964492.db2.gz AUCNORVPIXAINW-COOPMVRXSA-N -1 0 453.502 3.378 50 30 JGEARM CC[C@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1cc(OC)ccc1OC)C2=O)C(=O)[O-] ZINC000012889369 556124999 /nfs/dbraw/zinc/12/49/99/556124999.db2.gz RVHJJOUIUPKJBR-WMGQJWQZSA-N -1 0 469.490 3.314 50 30 biogenic JGEARM COc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(C)cc3)cc2)nc(OC)n1 ZINC000013124928 556340575 /nfs/dbraw/zinc/34/05/75/556340575.db2.gz IVUZIHDKXRAVLS-OUKQBFOZSA-N -1 0 454.508 3.412 50 30 JGEARM CC(C=Cc1ccc(N(C)C)cc1)=NNC(=N)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000013132522 556359161 /nfs/dbraw/zinc/35/91/61/556359161.db2.gz JWNVEWPCHLOLHW-LQWDYULOSA-N -1 0 479.562 3.430 50 30 JGEARM Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)cc1C ZINC000032961690 556578700 /nfs/dbraw/zinc/57/87/00/556578700.db2.gz KFOQUUCIWMTIGJ-UHFFFAOYSA-N -1 0 456.568 3.147 50 30 JGEARM COc1ccc(NC(C)=C2C(=O)C(=O)N(CC(=O)[O-])[C@H]2c2ccc(Br)cc2)cc1 ZINC000008694209 569592938 /nfs/dbraw/zinc/59/29/38/569592938.db2.gz DDSBWLDDRYPMTR-OVCORXIESA-N -1 0 459.296 3.381 50 30 JGEARM COc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCC3)n2)ccc1OCC(=O)[O-] ZINC000008695525 569593696 /nfs/dbraw/zinc/59/36/96/569593696.db2.gz ACRFULDARVBRPM-ZVHZXABRSA-N -1 0 463.498 3.133 50 30 JGEARM Cc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)c(C)c1 ZINC000032985219 569608331 /nfs/dbraw/zinc/60/83/31/569608331.db2.gz IJPXDCJDGUKTDV-UHFFFAOYSA-N -1 0 493.589 3.386 50 30 JGEARM C=CCOc1ccc(-c2nnc(CCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(=O)[n-]2)cc1OC ZINC000034766289 569658481 /nfs/dbraw/zinc/65/84/81/569658481.db2.gz GVHGJUPTLWGYAC-UHFFFAOYSA-N -1 0 493.539 3.238 50 30 JGEARM C#CCNC(=O)CCc1nnc(-c2ccc(OCc3cccc(Cl)c3)c(OC)c2)[n-]c1=O ZINC000034766545 569658576 /nfs/dbraw/zinc/65/85/76/569658576.db2.gz WJBDPGMEDYPLKR-UHFFFAOYSA-N -1 0 452.898 3.167 50 30 JGEARM C=CCn1c(CC(=O)Nc2ccccc2F)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191470 569699858 /nfs/dbraw/zinc/69/98/58/569699858.db2.gz IGJGHTOZULPLKM-UHFFFAOYSA-N -1 0 469.498 3.213 50 30 JGEARM COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)[N-]c1ccc(C#N)cc1 ZINC000085652136 569714005 /nfs/dbraw/zinc/71/40/05/569714005.db2.gz KAWQIJJQUHTDFY-UHFFFAOYSA-N -1 0 477.502 3.185 50 30 JGEARM NC(=S)n1[n-]c(-c2ccc([N+](=O)[O-])cc2)c(N=Nc2c(Cl)cc([N+](=O)[O-])cc2Cl)c1=O ZINC000100423255 569759943 /nfs/dbraw/zinc/75/99/43/569759943.db2.gz UBFWBXSQYVOSES-KGENOOAVSA-N -1 0 482.265 3.068 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000100428064 569760494 /nfs/dbraw/zinc/76/04/94/569760494.db2.gz YLJCJVKHAIOQFD-YDJIHCHBSA-N -1 0 452.463 3.099 50 30 JGEARM O=C(c1ccccc1N=Nc1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1)N1CCOCC1 ZINC000101932128 569807957 /nfs/dbraw/zinc/80/79/57/569807957.db2.gz WZIOIJCPOQYPRB-ZZIIXHQDSA-N -1 0 498.499 3.286 50 30 JGEARM CC(=O)Nc1ccc(S(=O)(=O)[N-]C(=O)c2cccc(NS(=O)(=O)c3ccc(C)cc3)c2)cc1 ZINC000040129687 569817004 /nfs/dbraw/zinc/81/70/04/569817004.db2.gz PNMNXYNKBGQCTB-UHFFFAOYSA-N -1 0 487.559 3.448 50 30 JGEARM COC(=O)c1sc(S(=O)(=O)[N-]C(=O)C=Cc2cc(C)ccc2OC)c(C(=O)OC)c1C ZINC000040129944 569817096 /nfs/dbraw/zinc/81/70/96/569817096.db2.gz KJOHTNKGFLNRNJ-VQHVLOKHSA-N -1 0 467.521 3.305 50 30 JGEARM CCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=O)[N-][C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103406694 569834927 /nfs/dbraw/zinc/83/49/27/569834927.db2.gz PYWKBQPXEZYRDD-KWBADKCTSA-N -1 0 482.299 3.377 50 30 JGEARM CCOC(=O)[C@@H]1[C@@H](c2ccccc2)NC(=O)[N-][C@@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000103406701 569834947 /nfs/dbraw/zinc/83/49/47/569834947.db2.gz PYWKBQPXEZYRDD-CWSCBRNRSA-N -1 0 482.299 3.377 50 30 JGEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)[O-])CC[C@@]43C)[C@H]1CC[C@@H]2O ZINC000252677928 570094065 /nfs/dbraw/zinc/09/40/65/570094065.db2.gz BFZQLSPWJPPRJJ-FRTLKMCASA-N -1 0 464.628 3.182 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCOc3ccccc3)C1=O)O2 ZINC000253403151 570096811 /nfs/dbraw/zinc/09/68/11/570096811.db2.gz GYRNAOAOAVIPDZ-DPYYHXFJSA-N -1 0 463.486 3.237 50 30 JGEARM CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)[O-] ZINC000253529464 570102789 /nfs/dbraw/zinc/10/27/89/570102789.db2.gz ZNZHLTOTLDWWGW-FYTAQFJCSA-N -1 0 490.641 3.271 50 30 JGEARM CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C(=O)[O-])[C@@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533651 570103343 /nfs/dbraw/zinc/10/33/43/570103343.db2.gz PDHOCZMPAGFXIP-BWLAJZDRSA-N -1 0 488.625 3.477 50 30 JGEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CS)C(=O)[O-])CC[C@]4(C)[C@@H]3CC[C@@]21C ZINC000253533961 570103445 /nfs/dbraw/zinc/10/34/45/570103445.db2.gz VCFBNEFNDQSRKH-BILZMGRNSA-N -1 0 488.650 3.185 50 30 JGEARM COc1ccc(C(=O)Nc2cc3c(cc2C#N)OCO3)cc1S(=O)(=O)[N-]c1ccccc1 ZINC000001421112 194117687 /nfs/dbraw/zinc/11/76/87/194117687.db2.gz UQHDXBNNVZRRLL-UHFFFAOYSA-N -1 0 451.460 3.349 50 30 JGEARM CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C(=O)[O-])[C@H](C)O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253533649 195478311 /nfs/dbraw/zinc/47/83/11/195478311.db2.gz PDHOCZMPAGFXIP-ALIBIPSKSA-N -1 0 488.625 3.477 50 30 JGEARM COCCN1C(=O)C(=O)C(=C([O-])c2ccccc2)[C@H]1c1ccc(I)cc1 ZINC000102530518 130184156 /nfs/dbraw/zinc/18/41/56/130184156.db2.gz URCWLEZKFCWTAE-GROYHEBESA-N -1 0 463.271 3.359 50 30 JGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2ccc([N+](=O)[O-])cc2)s1 ZINC000102595129 130219625 /nfs/dbraw/zinc/21/96/25/130219625.db2.gz AZRNGYMLGLJAFM-GHNGSUTGSA-N -1 0 480.458 3.152 50 30 JGEARM C#CCOc1c(Br)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccccc3F)C2=O)cc1OC ZINC000015822991 518314548 /nfs/dbraw/zinc/31/45/48/518314548.db2.gz OWZWXFAWMWHYNH-LCYFTJDESA-N -1 0 473.254 3.275 50 30 JGEARM C=CCOc1ccc(Br)cc1/C=C1\C(=O)[N-]C(=O)N(c2ccc(C(=O)OC)cc2)C1=O ZINC000002968507 519019169 /nfs/dbraw/zinc/01/91/69/519019169.db2.gz AMNYQYDCOCJIIZ-SFQUDFHCSA-N -1 0 485.290 3.467 50 30 JGEARM CCOc1cc(/C=C2\NC(=O)[N-]C2=O)cc(I)c1OCc1ccccc1C#N ZINC000033660279 520632006 /nfs/dbraw/zinc/63/20/06/520632006.db2.gz QCYPKAMZCVJLAK-PXNMLYILSA-N -1 0 489.269 3.321 50 30 JGEARM CCn1cc(/C=C2/Oc3c(ccc([O-])c3CN3CCN(CCO)CC3)C2=O)c2cc(OC)ccc21 ZINC000020649929 523304393 /nfs/dbraw/zinc/30/43/93/523304393.db2.gz DOPSJBDLIUICJE-AFUMVMLFSA-N -1 0 477.561 3.102 50 30 JGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)c(OC)cc1OC)O2 ZINC000020503741 523718546 /nfs/dbraw/zinc/71/85/46/523718546.db2.gz LIZOJXKHONMFTG-QRVIBDJDSA-N -1 0 473.522 3.129 50 30 JGEARM O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccc(F)cc2)C1=C([O-])c1ccc(Br)cc1 ZINC000009178517 526951077 /nfs/dbraw/zinc/95/10/77/526951077.db2.gz KGAJIZBXDFMING-NHFXJNLRSA-N -1 0 489.341 3.342 50 30 JGEARM O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2ccccc2)C1=C([O-])c1ccc(Br)cc1 ZINC000009123709 526952412 /nfs/dbraw/zinc/95/24/12/526952412.db2.gz BEIWLGXGSFZUAU-NHFXJNLRSA-N -1 0 471.351 3.203 50 30 JGEARM O=C([O-])CCCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309612 527575153 /nfs/dbraw/zinc/57/51/53/527575153.db2.gz HAAMYANTTHNPRJ-VMILVBLOSA-N -1 0 484.905 3.215 50 30 JGEARM CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)N[C@@H](C(=O)OC)c1ccccc1 ZINC000006458740 554541702 /nfs/dbraw/zinc/54/17/02/554541702.db2.gz BBECXZSFJRUWCX-AZUAARDMSA-N -1 0 462.531 3.210 50 30 JGEARM O=C([O-])Cc1sc(NN=Cc2cccc(OCc3ccc(Br)cc3)c2)nc1O ZINC000006974588 554562990 /nfs/dbraw/zinc/56/29/90/554562990.db2.gz XVTHQBIOHKUHPS-CTJICSLTSA-N -1 0 462.325 3.424 50 30 JGEARM COc1ccc2c(CCNC(=Nc3nc(C)cc(C)n3)NC([O-])=CSc3ncccn3)c[nH]c2c1 ZINC000008758591 554660437 /nfs/dbraw/zinc/66/04/37/554660437.db2.gz HNJHSEWKPCYMEU-UHFFFAOYSA-N -1 0 490.593 3.292 50 30 JGEARM COc1ccc(OC)c(/C=C2\Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)[O-])ccc3C2=O)c1 ZINC000008790223 554683305 /nfs/dbraw/zinc/68/33/05/554683305.db2.gz CLLAWAZVBYEKMJ-UTYYKHSJSA-N -1 0 487.530 3.021 50 30 biogenic JGEARM N#Cc1nc(Cl)c(Cl)c(NNC(=O)[N-]S(=O)(=O)Oc2cccc(F)c2)c1Cl ZINC000008867342 554761156 /nfs/dbraw/zinc/76/11/56/554761156.db2.gz ZYYUQDQMYRCWFN-UHFFFAOYSA-N -1 0 454.654 3.207 50 30 JGEARM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000008968536 554842920 /nfs/dbraw/zinc/84/29/20/554842920.db2.gz WOWZTBZRKXRMJR-IBGZPJMESA-N -1 0 465.487 3.409 50 30 JGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000009330109 555100594 /nfs/dbraw/zinc/10/05/94/555100594.db2.gz QZRBEERQGPBKGB-GOSISDBHSA-N -1 0 480.458 3.309 50 30 JGEARM COc1cc(/C=C2\S/C(=N\c3ccc(N4CCOCC4)cc3)N(C)C2=O)cc([N+](=O)[O-])c1[O-] ZINC000013286281 555372034 /nfs/dbraw/zinc/37/20/34/555372034.db2.gz FRAATUKJYPYANY-CUNLUVCHSA-N -1 0 470.507 3.379 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@@H]1c1cccs1)c1cc(Cl)ccc1[O-] ZINC000020309241 555766152 /nfs/dbraw/zinc/76/61/52/555766152.db2.gz YBSQGHQNIMMFGT-LJQANCHMSA-N -1 0 462.955 3.408 50 30 JGEARM CCOc1c(Br)cc(/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1Br ZINC000027551949 556296564 /nfs/dbraw/zinc/29/65/64/556296564.db2.gz HSXWCSBANTXOMN-OMEHRSSBSA-N -1 0 479.150 3.007 50 30 JGEARM C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1OC ZINC000027755410 556306294 /nfs/dbraw/zinc/30/62/94/556306294.db2.gz NMMNZXMOACJXTP-BXWFABGCSA-N -1 0 456.442 3.425 50 30 JGEARM Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)cc2C(=O)[O-])c(C)c1 ZINC000033007118 569615228 /nfs/dbraw/zinc/61/52/28/569615228.db2.gz WJEHFVPJBVTXNI-UHFFFAOYSA-N -1 0 456.568 3.147 50 30 JGEARM C=CCOc1ccc(-c2nnc(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)[n-]2)cc1OC ZINC000034766191 569658491 /nfs/dbraw/zinc/65/84/91/569658491.db2.gz YLARJUDOIKEDJU-UHFFFAOYSA-N -1 0 489.576 3.095 50 30 JGEARM C=CCOc1ccc([C@@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1OC ZINC000035099436 569674754 /nfs/dbraw/zinc/67/47/54/569674754.db2.gz NMMNZXMOACJXTP-GJYPPUQNSA-N -1 0 456.442 3.425 50 30 JGEARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1c(Br)cc(Br)cc1Br ZINC000100005846 569751182 /nfs/dbraw/zinc/75/11/82/569751182.db2.gz UDPCNDGRWRJKOE-PXNMLYILSA-N -1 0 497.998 3.204 50 30 JGEARM CC(CCc1ccc2c(c1)OCO2)=NNC(=N)S[C@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000100071983 569752460 /nfs/dbraw/zinc/75/24/60/569752460.db2.gz YKHVUZBACUBZFM-KTCKORJGSA-N -1 0 482.518 3.012 50 30 JGEARM O=C(c1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000100507812 569763196 /nfs/dbraw/zinc/76/31/96/569763196.db2.gz BTAGBBYRXXDVJC-COOPMVRXSA-N -1 0 498.499 3.286 50 30 JGEARM O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccccc1 ZINC000101101220 569782838 /nfs/dbraw/zinc/78/28/38/569782838.db2.gz KOMVNFVGUYWBMG-YDJIHCHBSA-N -1 0 471.351 3.203 50 30 JGEARM COC(=O)C[C@H](c1cc(OC)c(OC(C)=O)c(OC)c1)C1=C([O-])c2ccccc2C(=O)C1=O ZINC000217854915 569881938 /nfs/dbraw/zinc/88/19/38/569881938.db2.gz QFWWLGYKBGTCAF-MRXNPFEDSA-N -1 0 454.431 3.167 50 30 JGEARM COC(=O)C[C@H](c1ccccc1)C1=C([O-])C(=O)C([C@H](CC(=O)OC)c2ccccc2)C(=O)C1=O ZINC000217979094 569882293 /nfs/dbraw/zinc/88/22/93/569882293.db2.gz ZXGOQPARXVLTOY-QZTJIDSGSA-N -1 0 464.470 3.456 50 30 JGEARM CCOC(=O)c1ccc(N=C2S[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2C)cc1 ZINC000252629996 570089257 /nfs/dbraw/zinc/08/92/57/570089257.db2.gz URXVBUUGWXIAHR-QGZVFWFLSA-N -1 0 455.492 3.152 50 30 JGEARM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252680242 570094409 /nfs/dbraw/zinc/09/44/09/570094409.db2.gz XWTLPRSYBCVQIV-LJNQAQOXSA-N -1 0 456.583 3.275 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCc3nc4ccccc4[nH]3)C1=O)O2 ZINC000253412493 570097965 /nfs/dbraw/zinc/09/79/65/570097965.db2.gz RECOXTMKTLSCNR-PGSXWIQSSA-N -1 0 487.512 3.277 50 30 JGEARM O=S(=O)(c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)N3CCCCC3)ccc1-2)N1CCCCC1 ZINC000000828401 193920054 /nfs/dbraw/zinc/92/00/54/193920054.db2.gz XYZXEEIUKQGUHB-UHFFFAOYSA-N -1 0 489.619 3.243 50 30 aggregator JGEARM C[C@@H](O)[C@@H](NC(=O)CON=C1C=C2CC[C@H]3[C@@H]4CC[C@](C)(O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)C(=O)[O-] ZINC000253533157 195477021 /nfs/dbraw/zinc/47/70/21/195477021.db2.gz BUWAVRAWKGFIAX-FATWEMJWSA-N -1 0 476.614 3.023 50 30 JGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@@H]2c2cccc([N+](=O)[O-])c2)s1 ZINC000102601362 130220913 /nfs/dbraw/zinc/22/09/13/130220913.db2.gz QQSBHZYGKIUVGV-GHNGSUTGSA-N -1 0 480.458 3.152 50 30 JGEARM COC(=O)c1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1 ZINC000102603592 130221234 /nfs/dbraw/zinc/22/12/34/130221234.db2.gz BDYHSYJPPJXOJA-LFVOPCPISA-N -1 0 493.497 3.031 50 30 JGEARM C=CCN1C(=O)[N-]C(=O)/C(=C/c2cc(Br)c(OCC)c(Br)c2)C1=O ZINC000015011977 518839457 /nfs/dbraw/zinc/83/94/57/518839457.db2.gz PICVUSFCNANIDJ-POHAHGRESA-N -1 0 458.106 3.258 50 30 JGEARM C=CCSc1nc([O-])c(C(c2ccc(C)cc2)C2C(=O)N=C(SCC=C)NC2=O)c(=O)[nH]1 ZINC000016225448 519080028 /nfs/dbraw/zinc/08/00/28/519080028.db2.gz GZQJBAHBPCIIKI-UHFFFAOYSA-N -1 0 470.576 3.309 50 30 JGEARM C=CCn1c(=O)c2ccc(C(=O)[O-])cc2nc1SCc1cc([N+](=O)[O-])cc2c1OCCO2 ZINC000032626794 519160909 /nfs/dbraw/zinc/16/09/09/519160909.db2.gz GQYMGLWPYDQFCN-UHFFFAOYSA-N -1 0 455.448 3.252 50 30 JGEARM CCN1C(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000009428461 521520111 /nfs/dbraw/zinc/52/01/11/521520111.db2.gz LSXJINKXJBBNRC-ISWCOFGISA-N -1 0 455.492 3.152 50 30 JGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2ccc(OC)c(OC)c2OC)O3)CC1 ZINC000020611439 521686914 /nfs/dbraw/zinc/68/69/14/521686914.db2.gz DDHPVUAHAUKXDL-STZFKDTASA-N -1 0 454.523 3.172 50 30 biogenic JGEARM Cc1cc(C2N=NC(=S)N2N=Cc2cc(Br)cc(Br)c2[O-])n[nH]1 ZINC000009292601 526059689 /nfs/dbraw/zinc/05/96/89/526059689.db2.gz VQPVTUKZLOWXPS-FZSIALSZSA-N -1 0 458.139 3.378 50 30 JGEARM O=C1C(=O)N(CCN2CCOCC2)[C@H](c2ccccc2)C1=C([O-])c1ccc(Br)cc1 ZINC000009123708 526952567 /nfs/dbraw/zinc/95/25/67/526952567.db2.gz BEIWLGXGSFZUAU-YDJIHCHBSA-N -1 0 471.351 3.203 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2ccccc2F)cc1 ZINC000009340011 527314719 /nfs/dbraw/zinc/31/47/19/527314719.db2.gz BEIUFWYCHJICTE-FQEVSTJZSA-N -1 0 452.463 3.256 50 30 JGEARM C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000002851160 554379306 /nfs/dbraw/zinc/37/93/06/554379306.db2.gz SZQFVKFBGBQJPR-UHFFFAOYSA-N -1 0 465.535 3.132 50 30 JGEARM N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)[N-]c3nccs3)cc1)CCC2 ZINC000006189399 554516341 /nfs/dbraw/zinc/51/63/41/554516341.db2.gz CBLIMSSGGVLGKY-UHFFFAOYSA-N -1 0 471.589 3.430 50 30 JGEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CC(C)C)C(=O)[O-])ccc3C2=O)c(OC)c1OC ZINC000008876200 554771500 /nfs/dbraw/zinc/77/15/00/554771500.db2.gz AHLYNTCMJQDXHA-DUQUIBLKSA-N -1 0 499.516 3.323 50 30 biogenic JGEARM C/C(CCc1ccc2c(c1)OCO2)=N\N=C1/NC(=O)C[C@@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S1 ZINC000013143907 555341248 /nfs/dbraw/zinc/34/12/48/555341248.db2.gz GHFDDNKKWIRHCB-JMJNUIHMSA-N -1 0 482.518 3.038 50 30 JGEARM O=C(c1ccccc1N=Nc1c(=O)n(-c2ccc([N+](=O)[O-])cc2)[n-]c1-c1ccccc1)N1CCOCC1 ZINC000013574706 555513059 /nfs/dbraw/zinc/51/30/59/555513059.db2.gz WZIOIJCPOQYPRB-COOPMVRXSA-N -1 0 498.499 3.286 50 30 JGEARM C=CCSc1nc([O-])c([C@@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1 ZINC000013775073 555615822 /nfs/dbraw/zinc/61/58/22/555615822.db2.gz HKZVJYVHSHXPCH-GOSISDBHSA-N -1 0 452.488 3.493 50 30 JGEARM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@H]3c2cc(OC)c([O-])c([N+](=O)[O-])c2)cc1OC ZINC000020258944 555744381 /nfs/dbraw/zinc/74/43/81/555744381.db2.gz NWAYBMGAUOHTIJ-HIFRSBDPSA-N -1 0 468.462 3.331 50 30 JGEARM C=CCn1c(=O)c2ccc(C(=O)NC[C@H](c3cccs3)N3CCOCC3)cc2[n-]c1=S ZINC000012549482 556029317 /nfs/dbraw/zinc/02/93/17/556029317.db2.gz ZLNFSXWNBHFFPT-GOSISDBHSA-N -1 0 456.593 3.110 50 30 JGEARM [O-]c1c(Br)cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1Br ZINC000012590878 556086953 /nfs/dbraw/zinc/08/69/53/556086953.db2.gz BPMJQFRJUKSNRC-IFRROFPPSA-N -1 0 475.116 3.129 50 30 JGEARM CCCc1cc(=O)[n-]c(N=C(NC(=O)[C@H](C)N2C(=O)c3ccccc3C2=O)Nc2ccccc2)n1 ZINC000018096674 556287064 /nfs/dbraw/zinc/28/70/64/556287064.db2.gz ZDCLMKIIAYOMBP-HNNXBMFYSA-N -1 0 472.505 3.463 50 30 JGEARM COc1cc([C@H]2C3C(=O)C[C@@H](c4ccc(OC)c(OC)c4)CC3=Nc3ncnn32)cc([N+](=O)[O-])c1[O-] ZINC000018198488 556305590 /nfs/dbraw/zinc/30/55/90/556305590.db2.gz RKHKEEDXXZFWEG-XMHCIUCPSA-N -1 0 493.476 3.333 50 30 JGEARM COc1cc([C@@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@H]3c3ccc(C(=O)[O-])cc3)C2)cc(OC)c1OC ZINC000018199226 556306868 /nfs/dbraw/zinc/30/68/68/556306868.db2.gz AJIBKKVPNCVJTR-QKKBWIMNSA-N -1 0 491.504 3.000 50 30 JGEARM COC(=O)c1cc(C(=O)OC)cc(N2C(=O)C(=O)C(=C(O)C(C)C)[C@@H]2c2ccc(C(=O)[O-])cc2)c1 ZINC000062621096 569613484 /nfs/dbraw/zinc/61/34/84/569613484.db2.gz YBQQKSUZOAPMFL-IBGZPJMESA-N -1 0 481.457 3.083 50 30 JGEARM C=CCn1c(CC(=O)Nc2cccc(OC)c2)nnc1SCC(=O)Nc1cccc(C(=O)[O-])c1 ZINC000072191469 569699924 /nfs/dbraw/zinc/69/99/24/569699924.db2.gz AIZXTFPQLWFCRE-UHFFFAOYSA-N -1 0 481.534 3.083 50 30 JGEARM COc1ccc(-c2ccc(=O)n(-c3c(C)noc3C)n2)cc1S(=O)(=O)[N-]c1cccc(C#N)c1 ZINC000085652141 569714033 /nfs/dbraw/zinc/71/40/33/569714033.db2.gz APGVLGQBKIUDAQ-UHFFFAOYSA-N -1 0 477.502 3.185 50 30 JGEARM O=C(N=S(=O)([O-])c1ncnn1C(=O)Nc1ccccc1Cl)Nc1ccccc1Cl ZINC000096593977 569742270 /nfs/dbraw/zinc/74/22/70/569742270.db2.gz GRKIJYJQUVRKHK-UHFFFAOYSA-N -1 0 455.283 3.380 50 30 JGEARM COc1ccc(NC(C)=C2C(=O)C(=O)N(CC(=O)[O-])[C@H]2c2ccc(Br)cc2)cc1 ZINC000100363172 569758044 /nfs/dbraw/zinc/75/80/44/569758044.db2.gz DDSBWLDDRYPMTR-GQEMFKIVSA-N -1 0 459.296 3.381 50 30 JGEARM COc1ccc(NC(C)=C2C(=O)C(=O)N(CC(=O)[O-])[C@@H]2c2ccc(Br)cc2)cc1 ZINC000100363177 569758088 /nfs/dbraw/zinc/75/80/88/569758088.db2.gz DDSBWLDDRYPMTR-TVNWYLLRSA-N -1 0 459.296 3.381 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@@H]3Cc4ccccc4O3)C1=O)O2 ZINC000253397428 570096126 /nfs/dbraw/zinc/09/61/26/570096126.db2.gz BKXQDHDVVQIJRU-QYONTTNCSA-N -1 0 475.497 3.162 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCCc3c(C)noc3C)C1=O)O2 ZINC000253398964 570096207 /nfs/dbraw/zinc/09/62/07/570096207.db2.gz CKZJMVXBEGEJOQ-WGKDYUSESA-N -1 0 480.517 3.396 50 30 JGEARM COc1ccc(C(=O)CNC(C)=C2C(=O)C=C3Oc4c(c([O-])c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)cc1 ZINC000253405574 570097100 /nfs/dbraw/zinc/09/71/00/570097100.db2.gz IJEYSHLHPHKBIC-PGSXWIQSSA-N -1 0 491.496 3.050 50 30 JGEARM CC(C)(CNC(=O)CO/N=C1\C=C2CC[C@@H]3[C@@H]4CC[C@H](O)[C@@]4(C)CC[C@@H]3[C@@]2(C)CC1)[C@@H](O)C(=O)[O-] ZINC000253529465 570102786 /nfs/dbraw/zinc/10/27/86/570102786.db2.gz ZNZHLTOTLDWWGW-USQVXJIFSA-N -1 0 490.641 3.271 50 30 JGEARM COc1cccc([C@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)c1 ZINC000102605854 130222083 /nfs/dbraw/zinc/22/20/83/130222083.db2.gz WRXPWTFDAXDIPE-WOOAAIBNSA-N -1 0 465.487 3.253 50 30 JGEARM COc1ccc([C@@H]2C(=C([O-])c3ccc4c(c3)OCCO4)C(=O)C(=O)N2c2nnc(C)s2)cc1OC ZINC000102604722 130222159 /nfs/dbraw/zinc/22/21/59/130222159.db2.gz FWGIEQAYCXSQSJ-YDJIHCHBSA-N -1 0 495.513 3.261 50 30 JGEARM C=CCSc1nc([O-])c([C@H]2OC(=O)c3c2ccc(OC)c3OC)c(=O)n1-c1ccccc1 ZINC000013143234 519079349 /nfs/dbraw/zinc/07/93/49/519079349.db2.gz HKZVJYVHSHXPCH-SFHVURJKSA-N -1 0 452.488 3.493 50 30 JGEARM CC(=O)C(=CNc1ccc(S(=O)(=O)[N-]c2cc(C)nc(C)n2)cc1)C(=O)Nc1ccccc1 ZINC000035622975 519351051 /nfs/dbraw/zinc/35/10/51/519351051.db2.gz CVPIXVHQRYXZJQ-STZFKDTASA-N -1 0 465.535 3.418 50 30 JGEARM CN(C)c1nc(=NN=Cc2cc([N+](=O)[O-])cc(Br)c2[O-])nc(NCc2ccccc2)[nH]1 ZINC000022001233 522330858 /nfs/dbraw/zinc/33/08/58/522330858.db2.gz UKOVZBIAERWVFW-SSDVNMTOSA-N -1 0 487.318 3.372 50 30 JGEARM COc1ccc(N=C2C(=O)N(CC(=O)[O-])[C@H](c3ccc(Br)cc3)C2C(C)=O)cc1 ZINC000003624403 524674191 /nfs/dbraw/zinc/67/41/91/524674191.db2.gz GCRUBXVOLGZDNF-HXUWFJFHSA-N -1 0 459.296 3.381 50 30 JGEARM COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(OCC(=O)[O-])cc3)C2)cc1OC ZINC000018198012 525233632 /nfs/dbraw/zinc/23/36/32/525233632.db2.gz PRAVTMVQBSZVKF-FYSMJZIKSA-N -1 0 476.489 3.174 50 30 JGEARM Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc1 ZINC000033497994 525626554 /nfs/dbraw/zinc/62/65/54/525626554.db2.gz KFDCSYCGNVKFRZ-AFEQLLIESA-N -1 0 497.554 3.312 50 30 JGEARM O=C(c1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000012285381 526807070 /nfs/dbraw/zinc/80/70/70/526807070.db2.gz BTAGBBYRXXDVJC-ZZIIXHQDSA-N -1 0 498.499 3.286 50 30 JGEARM O=C1C(=O)N(CCN2CCOCC2)[C@@H](c2cccc(Br)c2)C1=C([O-])c1ccc(F)cc1 ZINC000009068996 526950960 /nfs/dbraw/zinc/95/09/60/526950960.db2.gz YWWNDINKJHRBMZ-NHFXJNLRSA-N -1 0 489.341 3.342 50 30 JGEARM O=C1C(=O)N(CCN2CCOCC2)[C@H](c2cccc(Br)c2)C1=C([O-])c1ccc(F)cc1 ZINC000009068992 526952517 /nfs/dbraw/zinc/95/25/17/526952517.db2.gz YWWNDINKJHRBMZ-YDJIHCHBSA-N -1 0 489.341 3.342 50 30 JGEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Br)o2)NC1=O ZINC000016115064 527631507 /nfs/dbraw/zinc/63/15/07/527631507.db2.gz QSDFGMMXKGCQQS-VXSOZLBZSA-N -1 0 467.257 3.014 50 30 JGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2ccc([N+](=O)[O-])cc2)cc1 ZINC000102729916 536569250 /nfs/dbraw/zinc/56/92/50/536569250.db2.gz ZYMITXVWBHLENY-GROYHEBESA-N -1 0 452.448 3.390 50 30 JGEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2cc([N+](=O)[O-])ccc2OCc2ccccc2Cl)NC1=O ZINC000001796767 553991237 /nfs/dbraw/zinc/99/12/37/553991237.db2.gz OXHAYXGMEREAEC-MSGYXIIISA-N -1 0 462.871 3.223 50 30 JGEARM CCOC(=O)C1=C(NC(=O)c2ccc(C)cc2)S/C(=C\c2ccc(OCC(=O)[O-])cc2)C1=O ZINC000006227913 554520384 /nfs/dbraw/zinc/52/03/84/554520384.db2.gz XWRRRDVHIVTLDJ-PDGQHHTCSA-N -1 0 467.499 3.320 50 30 JGEARM CC[C@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)N[C@H](C(=O)OC)c1ccccc1 ZINC000006458741 554541738 /nfs/dbraw/zinc/54/17/38/554541738.db2.gz BBECXZSFJRUWCX-ICSRJNTNSA-N -1 0 462.531 3.210 50 30 JGEARM CC(C)C[C@@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-] ZINC000008790278 554683611 /nfs/dbraw/zinc/68/36/11/554683611.db2.gz WRWMJFYJBDRZIL-VXPBSYOQSA-N -1 0 453.447 3.026 50 30 biogenic JGEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CCSC)C(=O)[O-])ccc3C2=O)cc1OC ZINC000008791047 554684206 /nfs/dbraw/zinc/68/42/06/554684206.db2.gz XOQPAXCVLHSERS-BYINCCNUSA-N -1 0 487.530 3.021 50 30 biogenic JGEARM CCOC(=O)c1c2c(sc1NC(=O)CSc1nc(-c3ccco3)c(C#N)c(=O)[n-]1)CCC2 ZINC000009261912 555036880 /nfs/dbraw/zinc/03/68/80/555036880.db2.gz TVDWGHWYVIESOG-UHFFFAOYSA-N -1 0 470.532 3.359 50 30 JGEARM C=CCNC(=O)[C@H]1CCCN1C(=O)c1ccc([N-]S(=O)(=O)c2ccc(Br)s2)cc1 ZINC000013358437 555385291 /nfs/dbraw/zinc/38/52/91/555385291.db2.gz MWRVJOGZAPSQJE-OAHLLOKOSA-N -1 0 498.424 3.218 50 30 JGEARM COc1cccc(C(=O)C=CNc2ccc(S(=O)(=O)[N-]c3cc(OC)nc(OC)n3)cc2)c1 ZINC000013388791 555394347 /nfs/dbraw/zinc/39/43/47/555394347.db2.gz WEYGJZOCMZNEDI-QXMHVHEDSA-N -1 0 470.507 3.112 50 30 JGEARM CCOc1cc([C@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000020175571 555681651 /nfs/dbraw/zinc/68/16/51/555681651.db2.gz CFWYNVXCYPBIRV-NRFANRHFSA-N -1 0 485.537 3.162 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1ccccc1F)c1cc(Cl)ccc1[O-] ZINC000020309210 555765780 /nfs/dbraw/zinc/76/57/80/555765780.db2.gz QTGJYJMPRWTZMA-FQEVSTJZSA-N -1 0 460.889 3.095 50 30 JGEARM N#CC1(NC(=O)COC(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(F)cc2)CCCCC1 ZINC000012520921 555991868 /nfs/dbraw/zinc/99/18/68/555991868.db2.gz GEBKBMWIVYWXBY-UHFFFAOYSA-N -1 0 459.499 3.126 50 30 JGEARM N#Cc1cc(C(=O)c2cc(Cl)ccc2[O-])cn(-c2cccc(S(=O)(=O)N3CCCCC3)c2)c1=O ZINC000015910713 556064565 /nfs/dbraw/zinc/06/45/65/556064565.db2.gz XLKVBKOFTAIFTO-UHFFFAOYSA-N -1 0 497.960 3.474 50 30 JGEARM COc1ccc([C@@H]2CC(c3cccs3)=NN2C(=O)CSc2[n-]c(=O)nc(C)c2C#N)cc1OC ZINC000012569653 556072812 /nfs/dbraw/zinc/07/28/12/556072812.db2.gz QTRLYFZQUXDLJX-KRWDZBQOSA-N -1 0 495.586 3.499 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccccc2F)cc1 ZINC000018010011 556276081 /nfs/dbraw/zinc/27/60/81/556276081.db2.gz BEIUFWYCHJICTE-HXUWFJFHSA-N -1 0 452.463 3.256 50 30 JGEARM COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(OCC(=O)[O-])cc3)C2)cc1OC ZINC000018198008 556304699 /nfs/dbraw/zinc/30/46/99/556304699.db2.gz PRAVTMVQBSZVKF-UPCLLVRISA-N -1 0 476.489 3.174 50 30 JGEARM COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C(=O)[O-])cc3)C2)cc(OC)c1OC ZINC000018198117 556304997 /nfs/dbraw/zinc/30/49/97/556304997.db2.gz IVEBVCGPOONDQX-OYHNWAKOSA-N -1 0 476.489 3.418 50 30 JGEARM C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1OC ZINC000027755424 556306318 /nfs/dbraw/zinc/30/63/18/556306318.db2.gz NMMNZXMOACJXTP-TXPKVOOTSA-N -1 0 456.442 3.425 50 30 JGEARM COc1cc([C@H]2CC(=O)C3C(=Nc4nc(N)nn4[C@@H]3c3ccc(C(=O)[O-])cc3)C2)cc(OC)c1OC ZINC000018199224 556306838 /nfs/dbraw/zinc/30/68/38/556306838.db2.gz AJIBKKVPNCVJTR-SPLOXXLWSA-N -1 0 491.504 3.000 50 30 JGEARM CN1C(=O)COc2ccc(C(=O)CSc3nc(-c4ccc(Cl)cc4)c(C#N)c(=O)[n-]3)cc21 ZINC000019820831 556390791 /nfs/dbraw/zinc/39/07/91/556390791.db2.gz WAGGUFHGONVCCV-UHFFFAOYSA-N -1 0 466.906 3.292 50 30 JGEARM Cc1ccccc1S(=O)(=O)Nc1ccc2nc(N3CCN(CCC#N)CC3)cc(C(=O)[O-])c2c1 ZINC000032985251 569608259 /nfs/dbraw/zinc/60/82/59/569608259.db2.gz YRBUXUDIZMPNNY-UHFFFAOYSA-N -1 0 479.562 3.078 50 30 JGEARM C=CCCOc1ccc(-c2nnc(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)[n-]2)cc1 ZINC000034764235 569658209 /nfs/dbraw/zinc/65/82/09/569658209.db2.gz BWHLMWZCNMLAIJ-UHFFFAOYSA-N -1 0 473.577 3.476 50 30 JGEARM CCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=C1NC(=O)N(Cc2ccc(C#N)cc2)C1=O ZINC000096422942 569740408 /nfs/dbraw/zinc/74/04/08/569740408.db2.gz VSDMZXILUNEWCT-JAIQZWGSSA-N -1 0 458.434 3.013 50 30 JGEARM COc1cc(OC)nc(Oc2cccc(Cl)c2C(=O)[N-]S(=O)(=O)c2cccnc2)n1 ZINC000096580572 569741701 /nfs/dbraw/zinc/74/17/01/569741701.db2.gz AHKGDXOQUDLJOI-UHFFFAOYSA-N -1 0 450.860 3.028 50 30 JGEARM CCOC(=O)[C@@H]1[C@H](c2ccccc2)NC(=O)[N-][C@]1(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000101388109 569795750 /nfs/dbraw/zinc/79/57/50/569795750.db2.gz PYWKBQPXEZYRDD-OUJBWJOFSA-N -1 0 482.299 3.377 50 30 JGEARM CN1CCC/C1=N/S(=O)(=O)c1ccc([N-]S(=O)(=O)c2cccc(Br)c2)cc1 ZINC000040135015 569817113 /nfs/dbraw/zinc/81/71/13/569817113.db2.gz ZJPJXBIBJOFTKE-JZJYNLBNSA-N -1 0 472.386 3.063 50 30 JGEARM COC(=O)C[C@@H](c1ccccc1)C1C(=O)C(=O)C([C@@H](CC(=O)OC)c2ccccc2)=C([O-])C1=O ZINC000217979246 569882263 /nfs/dbraw/zinc/88/22/63/569882263.db2.gz ZXGOQPARXVLTOY-ROUUACIJSA-N -1 0 464.470 3.456 50 30 JGEARM COc1ccc(CNC(C)=C2C(=O)C=C3Oc4c(c([O-])c(C)c(O)c4C(C)=O)[C@@]3(C)C2=O)cc1 ZINC000253414058 570098309 /nfs/dbraw/zinc/09/83/09/570098309.db2.gz WIOJMYVCYOCZGX-WGKDYUSESA-N -1 0 463.486 3.367 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NC[C@@H]3OCCc4ccccc43)C1=O)O2 ZINC000253414669 570098656 /nfs/dbraw/zinc/09/86/56/570098656.db2.gz YEDQZACDTGASLV-KXPHBCHPSA-N -1 0 489.524 3.472 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3nc(-c4ccco4)no3)C1=O)O2 ZINC000253414893 570098694 /nfs/dbraw/zinc/09/86/94/570098694.db2.gz YZAJPHUSPFAAHX-JHSVMATKSA-N -1 0 491.456 3.001 50 30 JGEARM C[C@]12CC[C@@H]3[C@H](CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)[O-])CC[C@@]43C)[C@@H]1CC[C@H]2O ZINC000253533132 570103180 /nfs/dbraw/zinc/10/31/80/570103180.db2.gz BFZQLSPWJPPRJJ-LJXAQPPASA-N -1 0 464.628 3.182 50 30 JGEARM O=[N+]([O-])c1cc(C=NNc2nc(Nc3ccccc3)nc(NC3CCCCC3)n2)c([O-])c([N+](=O)[O-])c1 ZINC000334161258 570184869 /nfs/dbraw/zinc/18/48/69/570184869.db2.gz XJUOPYYTYDZIGE-YDZHTSKRSA-N -1 0 493.484 3.172 50 30 JGEARM C=CCn1c(=O)c2ccc(C(=O)[O-])cc2nc1SCc1cc([N+](=O)[O-])cc2c1OCOC2 ZINC000002626650 194162738 /nfs/dbraw/zinc/16/27/38/194162738.db2.gz ZKOJURHDSKJXJC-UHFFFAOYSA-N -1 0 455.448 3.348 50 30 JGEARM Cc1cc(C(=O)CSc2[n-]c(=O)nc(C)c2C#N)c(C)n1C[C@@H]1COc2ccccc2O1 ZINC000009594419 194793074 /nfs/dbraw/zinc/79/30/74/194793074.db2.gz HUSRSJCDHMRVMO-MRXNPFEDSA-N -1 0 450.520 3.183 50 30 JGEARM COC(=O)c1ccc([C@H]2C(=C([O-])c3ccc(OC)c(OC)c3)C(=O)C(=O)N2c2cc(C)on2)cc1 ZINC000102714363 130260977 /nfs/dbraw/zinc/26/09/77/130260977.db2.gz IDLMYUNGSMMEKO-MRJHHRETSA-N -1 0 478.457 3.413 50 30 JGEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(I)c1 ZINC000016226939 518943909 /nfs/dbraw/zinc/94/39/09/518943909.db2.gz PYWZVKOIYTYLGX-UHFFFAOYSA-N -1 0 472.304 3.016 50 30 JGEARM CCCCNS(=O)(=O)c1ccc2c(c1)C(=N[O-])c1cc(S(=O)(=O)NCCCC)ccc1-2 ZINC000003010367 520694386 /nfs/dbraw/zinc/69/43/86/520694386.db2.gz WJJKYWSUPDVCNE-UHFFFAOYSA-N -1 0 465.597 3.050 50 30 biogenic JGEARM CCN1CCN(Cc2c3c(ccc2[O-])C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)O3)CC1 ZINC000020624581 521687051 /nfs/dbraw/zinc/68/70/51/521687051.db2.gz YKTFVWKIHSOQEW-NDENLUEZSA-N -1 0 454.523 3.172 50 30 JGEARM CCN1CCN(Cc2c3c(c(C)cc2[O-])C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)O3)CC1 ZINC000020573435 521687312 /nfs/dbraw/zinc/68/73/12/521687312.db2.gz PLWHCUXRALEPFK-NDENLUEZSA-N -1 0 468.550 3.480 50 30 JGEARM CCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)[N-]c3cccc(C#N)c3)c1)NC(=O)CCC2=O ZINC000033276750 522707619 /nfs/dbraw/zinc/70/76/19/522707619.db2.gz GILJBJWIXHHFIQ-UHFFFAOYSA-N -1 0 479.518 3.166 50 30 JGEARM COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(C(=O)[O-])cc3)C2)cc(OC)c1OC ZINC000018198121 522921055 /nfs/dbraw/zinc/92/10/55/522921055.db2.gz IVEBVCGPOONDQX-NYHFZMIOSA-N -1 0 476.489 3.418 50 30 JGEARM COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@@H]3c3ccc(C(=O)[O-])cc3)C2)cc(OC)c1OC ZINC000018198119 522959103 /nfs/dbraw/zinc/95/91/03/522959103.db2.gz IVEBVCGPOONDQX-IVZQSRNASA-N -1 0 476.489 3.418 50 30 JGEARM Cc1cc(C)nc([N-]S(=O)(=O)c2ccc(N3CC(=O)C(c4nc5ccccc5s4)=C3N)cc2)n1 ZINC000003308051 524591242 /nfs/dbraw/zinc/59/12/42/524591242.db2.gz JBOISAJOXIIZBN-UHFFFAOYSA-N -1 0 492.586 3.221 50 30 JGEARM Cc1ccc(S(=O)(=O)Oc2ccc3ccccc3c2/C=N/N=C2\NC(=O)[C@@H](CC(=O)[O-])S2)cc1 ZINC000033497992 525625753 /nfs/dbraw/zinc/62/57/53/525625753.db2.gz KFDCSYCGNVKFRZ-FINLKQIMSA-N -1 0 497.554 3.312 50 30 JGEARM Cc1csc(C(C#N)=C([O-])COC(=O)C(=Cc2ccco2)n2nnnc2-c2ccccc2)n1 ZINC000009244948 526426416 /nfs/dbraw/zinc/42/64/16/526426416.db2.gz PCRNOZVRQUSBQX-RMFUMNGISA-N -1 0 460.475 3.116 50 30 JGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000102733735 536568846 /nfs/dbraw/zinc/56/88/46/536568846.db2.gz QOVASNGETXUNTC-GROYHEBESA-N -1 0 452.448 3.390 50 30 JGEARM C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc(C(=O)[O-])c3)c(Cl)c2)C(=O)NC1=S ZINC000002995608 554421320 /nfs/dbraw/zinc/42/13/20/554421320.db2.gz SDEOQUKZPZVBRT-MHWRWJLKSA-N -1 0 456.907 3.430 50 30 JGEARM CS(=O)(=O)c1ccc(S([O-])=CC(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)c([N+](=O)[O-])c1 ZINC000006023477 554500273 /nfs/dbraw/zinc/50/02/73/554500273.db2.gz WYIWBUQYCIGUFK-YTTGMZPUSA-N -1 0 484.511 3.250 50 30 JGEARM CCOc1cc([C@@H]2C(C(=O)N3CCOCC3)=C(C)NC3=C2C(=O)CC(C)(C)C3)cc([N+](=O)[O-])c1[O-] ZINC000020175572 555681618 /nfs/dbraw/zinc/68/16/18/555681618.db2.gz CFWYNVXCYPBIRV-OAQYLSRUSA-N -1 0 485.537 3.162 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2cccc(OC(C)C)c2)c([O-])c1 ZINC000020309552 555766850 /nfs/dbraw/zinc/76/68/50/555766850.db2.gz DJUUOQLXUAQBPJ-DEOSSOPVSA-N -1 0 496.560 3.099 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(Cl)cc1)c1ccccc1[O-] ZINC000020310662 555769145 /nfs/dbraw/zinc/76/91/45/555769145.db2.gz NZTTWDVAJTTXFC-NRFANRHFSA-N -1 0 456.926 3.346 50 30 JGEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](Cc4ccc(O)cc4)C(=O)[O-])ccc3C2=O)cc1 ZINC000012886122 556124597 /nfs/dbraw/zinc/12/45/97/556124597.db2.gz DQEFSBWPGXNJCO-IHQWOVMBSA-N -1 0 489.480 3.208 50 30 biogenic JGEARM COCCCn1c(=O)[nH]c(=O)c2c1NC1=C(C(=O)c3ccccc31)[C@@H]2c1ccc(C(=O)[O-])cc1 ZINC000017043652 556210175 /nfs/dbraw/zinc/21/01/75/556210175.db2.gz IXWYUUBPROJASH-KRWDZBQOSA-N -1 0 459.458 3.319 50 30 JGEARM COc1cc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3C(=O)[O-])C2)cc(OC)c1OC ZINC000018198274 556305280 /nfs/dbraw/zinc/30/52/80/556305280.db2.gz SGCLWZXUMJLFLQ-DMZKTXOQSA-N -1 0 476.489 3.418 50 30 JGEARM COc1ccc(-c2nc(SCC(=O)NCCSc3ccccc3)[n-]c(=O)c2C#N)cc1 ZINC000030587758 556367727 /nfs/dbraw/zinc/36/77/27/556367727.db2.gz TVODDJBLBPLHRV-UHFFFAOYSA-N -1 0 452.561 3.318 50 30 JGEARM Cc1cc(C)c(S(=O)(=O)Nc2ccc(N3CCN(CCC#N)CC3)c(C(=O)[O-])c2)c(C)c1 ZINC000032961663 556578728 /nfs/dbraw/zinc/57/87/28/556578728.db2.gz BGWIFBLIPPMEOI-UHFFFAOYSA-N -1 0 456.568 3.147 50 30 JGEARM CC(C)c1ccc(S(=O)(=O)Nc2cc(C(=O)[O-])ccc2N2CCN(CCC#N)CC2)cc1 ZINC000032961967 569602752 /nfs/dbraw/zinc/60/27/52/569602752.db2.gz SONRLEXJPSGQQU-UHFFFAOYSA-N -1 0 456.568 3.345 50 30 JGEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@@H](CCSC)C(=O)[O-])ccc3C2=O)c(OC)c1 ZINC000072324539 569702127 /nfs/dbraw/zinc/70/21/27/569702127.db2.gz PQXRGMGWABOJDC-OIQMFWTRSA-N -1 0 487.530 3.021 50 30 biogenic JGEARM CC(C)c1ccc(C#N)c(SCC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)n1 ZINC000085417083 569710810 /nfs/dbraw/zinc/71/08/10/569710810.db2.gz CHKDXSGILYHUBU-UHFFFAOYSA-N -1 0 468.564 3.398 50 30 JGEARM CC(C=Cc1ccc(N(C)C)cc1)=NNC(=N)S[C@@H]1CC(=O)N(c2ccc(C(=O)[O-])cc2)C1=O ZINC000100059363 569752101 /nfs/dbraw/zinc/75/21/01/569752101.db2.gz JWNVEWPCHLOLHW-GJGWFLCUSA-N -1 0 479.562 3.430 50 30 JGEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1[C@@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000101459042 569798375 /nfs/dbraw/zinc/79/83/75/569798375.db2.gz ZKWRWQBBIRNGEC-HOJAQTOUSA-N -1 0 474.502 3.466 50 30 JGEARM COc1ccccc1-n1c(C)nnc1SCC(=O)[N-]S(=O)(=O)c1ccc2c(c1)OCCCO2 ZINC000040129903 569817003 /nfs/dbraw/zinc/81/70/03/569817003.db2.gz OKFPWIYHKRNXRP-UHFFFAOYSA-N -1 0 490.563 3.183 50 30 JGEARM C=CCOc1ccc([C@@H]2NC(=O)N[C@](O)(C(F)(F)F)C2=C([O-])c2cccs2)cc1OC ZINC000248135644 570075114 /nfs/dbraw/zinc/07/51/14/570075114.db2.gz NMMNZXMOACJXTP-JTDSTZFVSA-N -1 0 456.442 3.425 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCCc3ccc(O)cc3)C1=O)O2 ZINC000253410163 570097547 /nfs/dbraw/zinc/09/75/47/570097547.db2.gz MXAAUSMZBGOPAU-WGKDYUSESA-N -1 0 463.486 3.107 50 30 JGEARM C[C@H](O)[C@@H](NC(=O)CCC(=O)O[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000253499123 570100842 /nfs/dbraw/zinc/10/08/42/570100842.db2.gz PFYUSWKCIDXZRV-HZONJYCGSA-N -1 0 489.609 3.161 50 30 JGEARM CC(=O)[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CO)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@]12C ZINC000253534118 570103449 /nfs/dbraw/zinc/10/34/49/570103449.db2.gz ZLCYIEHMEHJOFC-AVLDEFEFSA-N -1 0 474.598 3.089 50 30 JGEARM NC(=O)c1cc(N=Nc2c(N)[n-]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)ccc1Cl ZINC000102845996 130321977 /nfs/dbraw/zinc/32/19/77/130321977.db2.gz YRVLKIXRZCGANU-WYMPLXKRSA-N -1 0 460.108 3.486 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccc([N+](=O)[O-])cc3)[C@H]2c2ccccc2F)cc1 ZINC000102867109 130339955 /nfs/dbraw/zinc/33/99/55/130339955.db2.gz HOBNBHJRNKFESG-YDJIHCHBSA-N -1 0 497.460 3.008 50 30 JGEARM CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccc3c(c2)C(=O)N(CCC(C)C)C3=O)cc1 ZINC000002638408 518477287 /nfs/dbraw/zinc/47/72/87/518477287.db2.gz IXIUSYVFHXCHTC-UHFFFAOYSA-N -1 0 457.508 3.246 50 30 JGEARM C=CCOc1ccc(C2=NO[C@@](CC(=O)[O-])(C(=O)Nc3cc([N+](=O)[O-])ccc3OC)C2)cc1 ZINC000008739832 519030514 /nfs/dbraw/zinc/03/05/14/519030514.db2.gz CIQPGJXHJXCLOH-QFIPXVFZSA-N -1 0 455.423 3.145 50 30 JGEARM CC(/C=C/c1ccc(N(C)C)cc1)=N\N=C1/NC(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S1 ZINC000008660999 519346917 /nfs/dbraw/zinc/34/69/17/519346917.db2.gz MIRMKUJRKIQFJJ-XQUCSVDGSA-N -1 0 479.562 3.456 50 30 JGEARM CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OC(=O)c1ccc(C)cc1 ZINC000016115709 520639080 /nfs/dbraw/zinc/63/90/80/520639080.db2.gz WMSSPNGHKUXSHC-KCDOPAPYSA-N -1 0 455.492 3.009 50 30 JGEARM CCOc1cc(/C=N/N=C2/NC(=O)[C@@H](CC(=O)[O-])S2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000003613540 520639099 /nfs/dbraw/zinc/63/90/99/520639099.db2.gz UNJQHQIWNFSPQE-TVSCDJBNSA-N -1 0 475.910 3.354 50 30 JGEARM CCN1C(=O)C[C@H](C(=O)Nc2ccc(C(=O)[O-])cc2)S/C1=N\c1ccc(C(=O)OC)cc1 ZINC000009428460 521523277 /nfs/dbraw/zinc/52/32/77/521523277.db2.gz LSXJINKXJBBNRC-KAMJJXHCSA-N -1 0 455.492 3.152 50 30 JGEARM CC[C@H](C)[C@H](NC(=O)COc1ccc2c(c1)O/C(=C/c1ccc(OC)cc1OC)C2=O)C(=O)[O-] ZINC000012889346 521959653 /nfs/dbraw/zinc/95/96/53/521959653.db2.gz MCSGEOJHJVWQGI-UXVBWJBJSA-N -1 0 469.490 3.314 50 30 biogenic JGEARM CCc1nn2c(c1-c1ccc(OC)c(S(=O)(=O)[N-]c3ccc(C#N)cc3)c1)NC(=O)CCC2=O ZINC000033276747 522707578 /nfs/dbraw/zinc/70/75/78/522707578.db2.gz DQZKGIKJPWRWGW-UHFFFAOYSA-N -1 0 479.518 3.166 50 30 JGEARM COc1ccc(C([O-])=C2C(=O)C(=O)N(c3nnc(C)s3)[C@H]2c2ccc(O)c(OC)c2)cc1OC ZINC000016737393 523571841 /nfs/dbraw/zinc/57/18/41/523571841.db2.gz LPZXDIOQJZCGRU-IBGZPJMESA-N -1 0 483.502 3.361 50 30 JGEARM Cc1c(NC(=O)CSc2nc(-c3ccccc3)c(C#N)c(=O)[n-]2)c(=O)n(-c2ccccc2)n1C ZINC000006016803 525835490 /nfs/dbraw/zinc/83/54/90/525835490.db2.gz CQFSKEQQQOHMIN-UHFFFAOYSA-N -1 0 472.530 3.250 50 30 JGEARM Cc1csc(C(C#N)=C([O-])COC(=O)c2ccc3c(c2)C(=O)N(C2CCCCC2)C3=O)n1 ZINC000009980131 526400925 /nfs/dbraw/zinc/40/09/25/526400925.db2.gz UPDFZSOBSDDIRF-SFHVURJKSA-N -1 0 451.504 3.414 50 30 JGEARM N#CCCN(C(=O)COC(=O)c1ccccc1[N-]S(=O)(=O)c1cccc(N)c1)c1ccccc1 ZINC000009335130 526451174 /nfs/dbraw/zinc/45/11/74/526451174.db2.gz CIGMJPNNHJBTMA-UHFFFAOYSA-N -1 0 478.530 3.173 50 30 JGEARM O=c1c(N=Nc2nnc3[n-][nH+]c(-c4ccccc4)c(-c4ccccc4)c2-3)c([O-])nc2ccccn21 ZINC000016492353 527046983 /nfs/dbraw/zinc/04/69/83/527046983.db2.gz NJKNEBSHNFGPCF-SGWCAAJKSA-N -1 0 460.457 3.306 50 30 JGEARM O=C1c2ccc([O-])c(CN3CCOCC3)c2O/C1=C\c1cc(Br)cc2c1OCOC2 ZINC000020650133 527122640 /nfs/dbraw/zinc/12/26/40/527122640.db2.gz GKVYDTNWLFTESV-OCKHKDLRSA-N -1 0 474.307 3.470 50 30 JGEARM O=C([O-])C[C@@H]1S/C(=N/N=C/c2ccccc2OCc2ccc(Br)cc2)NC1=O ZINC000009763193 527632304 /nfs/dbraw/zinc/63/23/04/527632304.db2.gz PHUAURSOLNJUSX-CTJICSLTSA-N -1 0 462.325 3.424 50 30 JGEARM CCOC(=O)c1ccc(/N=C2\S[C@@H](C(=O)Nc3ccc(C(=O)[O-])cc3)CC(=O)N2C)cc1 ZINC000002065018 554019757 /nfs/dbraw/zinc/01/97/57/554019757.db2.gz URXVBUUGWXIAHR-KAMJJXHCSA-N -1 0 455.492 3.152 50 30 JGEARM COCc1cc(=O)[n-]c(N=C(NC(=O)c2cc(OC)cc(OC)c2)Nc2cccc(Cl)c2)n1 ZINC000002353161 554162390 /nfs/dbraw/zinc/16/23/90/554162390.db2.gz GBMVTHSXEHHQMR-UHFFFAOYSA-N -1 0 471.901 3.117 50 30 JGEARM COC(=O)c1ccc(COc2c(OC)cc(C=Nn3c(=S)[n-]nc3C(F)(F)F)cc2OC)o1 ZINC000002791903 554347414 /nfs/dbraw/zinc/34/74/14/554347414.db2.gz INSZANSYIYNPNH-LIMNOBDPSA-N -1 0 486.428 3.444 50 30 JGEARM CC[C@@H](Sc1nc(-c2ccccc2)c(C#N)c(=O)[n-]1)C(=O)N[C@@H](C(=O)OC)c1ccccc1 ZINC000006458751 554541733 /nfs/dbraw/zinc/54/17/33/554541733.db2.gz BBECXZSFJRUWCX-UYAOXDASSA-N -1 0 462.531 3.210 50 30 JGEARM COc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)nc(OC)n1 ZINC000008441493 554591510 /nfs/dbraw/zinc/59/15/10/554591510.db2.gz ATQHCZASBYZGEI-QXMHVHEDSA-N -1 0 458.471 3.242 50 30 JGEARM N#Cc1c(=O)[n-]c(SCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)nc1-c1ccccc1 ZINC000008844183 554741345 /nfs/dbraw/zinc/74/13/45/554741345.db2.gz YACSIHHSOJHNBO-UHFFFAOYSA-N -1 0 465.560 3.079 50 30 JGEARM Cc1ccc([O-])c(C(=O)c2cc(C#N)c(=O)n(-c3cccc(S(=O)(=O)N4CCCCC4)c3)c2)c1 ZINC000009440200 555210340 /nfs/dbraw/zinc/21/03/40/555210340.db2.gz AHPZBEULSKSRKS-UHFFFAOYSA-N -1 0 477.542 3.129 50 30 JGEARM COc1ccc([C@H]2CC(=O)C3=C(C2)NC(=O)C[C@@H]3c2cc(OC)c([O-])c([N+](=O)[O-])c2)cc1OC ZINC000020258940 555744386 /nfs/dbraw/zinc/74/43/86/555744386.db2.gz NWAYBMGAUOHTIJ-UKRRQHHQSA-N -1 0 468.462 3.331 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccc(F)c1)c1cc(Cl)ccc1[O-] ZINC000020309203 555765691 /nfs/dbraw/zinc/76/56/91/555765691.db2.gz UVIHLASXKCBCPP-HXUWFJFHSA-N -1 0 460.889 3.095 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@H]2c2ccc(OC(C)C)cc2)c([O-])c1 ZINC000020309514 555766900 /nfs/dbraw/zinc/76/69/00/555766900.db2.gz URMMWICRHVREHL-DEOSSOPVSA-N -1 0 496.560 3.099 50 30 JGEARM COc1ccccc1[C@H]1C(C(=O)c2cc(Cl)ccc2[O-])=C(O)C(=O)N1CCCN1CCOCC1 ZINC000020310691 555769461 /nfs/dbraw/zinc/76/94/61/555769461.db2.gz ZAFXGCXWHJPKHO-QFIPXVFZSA-N -1 0 486.952 3.355 50 30 JGEARM CCOc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)ccc1OC(=O)c1ccc(Cl)cc1 ZINC000015857424 556025224 /nfs/dbraw/zinc/02/52/24/556025224.db2.gz UNJQHQIWNFSPQE-HPMPDSITSA-N -1 0 475.910 3.354 50 30 JGEARM C=CCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCCC2)c1 ZINC000016649566 556149691 /nfs/dbraw/zinc/14/96/91/556149691.db2.gz MFDYWKASFWEIDS-UHFFFAOYSA-N -1 0 459.593 3.361 50 30 JGEARM O=C([O-])C1CCN(S(=O)(=O)c2ccc(N=NC3CCCc4ccccc43)c([N+](=O)[O-])c2)CC1 ZINC000012961482 556162880 /nfs/dbraw/zinc/16/28/80/556162880.db2.gz ZIOCZBVUAXNRFE-NMWGTECJSA-N -1 0 472.523 3.233 50 30 JGEARM O=C(N=S(=O)([O-])c1ccc(F)c(F)c1)N1CCN(c2ncc(C(F)(F)F)cc2Cl)CC1 ZINC000025177845 556202616 /nfs/dbraw/zinc/20/26/16/556202616.db2.gz LBOMXRYNXUHJEO-UHFFFAOYSA-N -1 0 484.834 3.457 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@@H]2c2cccc([N+](=O)[O-])c2)cc1 ZINC000017124889 556220546 /nfs/dbraw/zinc/22/05/46/556220546.db2.gz NLHVWNCOYLOMGW-FQEVSTJZSA-N -1 0 479.470 3.025 50 30 JGEARM NS(=O)(=O)c1ccc(N2C(=O)C(=O)C(=C([O-])c3ccccc3)[C@H]2c2ccc(F)cc2)cc1 ZINC000017208790 556241549 /nfs/dbraw/zinc/24/15/49/556241549.db2.gz WPBLSQQALOHBTD-HXUWFJFHSA-N -1 0 452.463 3.256 50 30 JGEARM Cc1c(Cl)cccc1S(=O)(=O)Nc1ccc(N2CCN(CCC#N)CC2)c(C(=O)[O-])c1 ZINC000032961692 556578624 /nfs/dbraw/zinc/57/86/24/556578624.db2.gz RBGJTSSBBFXRKN-UHFFFAOYSA-N -1 0 462.959 3.183 50 30 JGEARM N#CCCN1CCN(c2ccc(NS(=O)(=O)c3ccc4c(c3)CCCC4)cc2C(=O)[O-])CC1 ZINC000032961674 556578645 /nfs/dbraw/zinc/57/86/45/556578645.db2.gz JJJFUAVZFWOFSA-UHFFFAOYSA-N -1 0 468.579 3.100 50 30 JGEARM Cc1ccc(S(=O)(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)cc1C ZINC000032985225 569608329 /nfs/dbraw/zinc/60/83/29/569608329.db2.gz XMPDKJWRNIGHNM-UHFFFAOYSA-N -1 0 493.589 3.386 50 30 JGEARM COCc1cc(C)nc(N=NCc2cc(OC)c(OCC(=O)[O-])cc2Br)c1C#N ZINC000033958182 569639491 /nfs/dbraw/zinc/63/94/91/569639491.db2.gz USMLEDHVLSVXQX-GZIVZEMBSA-N -1 0 463.288 3.089 50 30 JGEARM C=CCOc1ccc(-c2nnc(CCC(=O)N3CCN(Cc4ccccc4)CC3)c(=O)[n-]2)cc1 ZINC000034762807 569657979 /nfs/dbraw/zinc/65/79/79/569657979.db2.gz MPSUGHSOIDJRJJ-UHFFFAOYSA-N -1 0 459.550 3.086 50 30 JGEARM COc1cc([N-]S(=O)(=O)c2ccc(NC=CC(=O)c3ccc(F)cc3)cc2)nc(OC)n1 ZINC000100374240 569758372 /nfs/dbraw/zinc/75/83/72/569758372.db2.gz ATQHCZASBYZGEI-VAWYXSNFSA-N -1 0 458.471 3.242 50 30 JGEARM CCOC(=O)c1sc(NC=C2C(=O)[N-]C(=O)N(c3cccc(Cl)c3)C2=O)c(C#N)c1C ZINC000101350067 569794030 /nfs/dbraw/zinc/79/40/30/569794030.db2.gz ADSAOFWCPHDQQS-NTEUORMPSA-N -1 0 458.883 3.337 50 30 JGEARM Cc1[n-]n(-c2nc(-c3cccc([N+](=O)[O-])c3)cs2)c(=O)c1[C@H](c1ccccc1)[C@@H](C#N)C(N)=O ZINC000101459046 569798346 /nfs/dbraw/zinc/79/83/46/569798346.db2.gz ZKWRWQBBIRNGEC-YZGWKJHDSA-N -1 0 474.502 3.466 50 30 JGEARM [O-]c1c(Br)cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1Br ZINC000245263932 570060961 /nfs/dbraw/zinc/06/09/61/570060961.db2.gz BPMJQFRJUKSNRC-UHFFFAOYSA-N -1 0 475.116 3.129 50 30 JGEARM O=C(c1ccccc1N=Nc1c(=O)n(-c2ccccc2)[n-]c1-c1ccc([N+](=O)[O-])cc1)N1CCOCC1 ZINC000252594522 570084263 /nfs/dbraw/zinc/08/42/63/570084263.db2.gz BTAGBBYRXXDVJC-UHFFFAOYSA-N -1 0 498.499 3.286 50 30 JGEARM C#C[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](C)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000252680241 570094502 /nfs/dbraw/zinc/09/45/02/570094502.db2.gz XWTLPRSYBCVQIV-KPUBRDRKSA-N -1 0 456.583 3.275 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCc3nc4ccccc4[nH]3)C1=O)O2 ZINC000253411691 570097656 /nfs/dbraw/zinc/09/76/56/570097656.db2.gz OYMARCYMUBSPET-CTSWPSOHSA-N -1 0 473.485 3.235 50 30 JGEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@H](CS)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533970 570103434 /nfs/dbraw/zinc/10/34/34/570103434.db2.gz VCFBNEFNDQSRKH-XTTUVGGNSA-N -1 0 488.650 3.185 50 30 JGEARM COc1cc([N+](=O)[O-])cc(CN=Nc2nc(Nc3ccccc3)nc(NC3CCCCC3)n2)c1[O-] ZINC000334161161 570184775 /nfs/dbraw/zinc/18/47/75/570184775.db2.gz VHMYKRRQFHKFJH-ZVHZXABRSA-N -1 0 478.513 3.272 50 30 JGEARM COc1ccc([C@H]2CC(c3cccs3)=NN2C(=O)CSc2[n-]c(=O)nc(C)c2C#N)cc1OC ZINC000009594414 194793086 /nfs/dbraw/zinc/79/30/86/194793086.db2.gz QTRLYFZQUXDLJX-QGZVFWFLSA-N -1 0 495.586 3.499 50 30 JGEARM Cc1nnc(N2C(=O)C(=O)C(=C([O-])c3ccc4c(c3)OCCO4)[C@H]2c2ccc(F)cc2)s1 ZINC000102604427 130221724 /nfs/dbraw/zinc/22/17/24/130221724.db2.gz GRMISORWWOQUKE-SELCWUDQSA-N -1 0 453.451 3.383 50 30 JGEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3cccc(OC)c3)[C@@H]2c2ccco2)nc1C ZINC000102694117 130240503 /nfs/dbraw/zinc/24/05/03/130240503.db2.gz LOEHCDJYYPHFAG-UYTDBDHRSA-N -1 0 454.460 3.466 50 30 JGEARM COC(=O)c1sc(N2C(=O)C(=O)C(=C([O-])c3ccc(OC)cc3)[C@H]2c2ccco2)nc1C ZINC000102860646 130331586 /nfs/dbraw/zinc/33/15/86/130331586.db2.gz ISTARRFRYKFZAR-IBOXJLQUSA-N -1 0 454.460 3.466 50 30 JGEARM C=CCn1c(SCC(=O)NCc2ccc(OC)c(C(=O)[O-])c2)nc2ccc(Cl)cc2c1=O ZINC000013146144 519208280 /nfs/dbraw/zinc/20/82/80/519208280.db2.gz XHHMKKHNBQNEJH-UHFFFAOYSA-N -1 0 473.938 3.351 50 30 JGEARM CC(C)C[C@H](NC(=O)COc1ccc2c(c1)O/C(=C\c1ccc3c(c1)OCO3)C2=O)C(=O)[O-] ZINC000008791174 519383914 /nfs/dbraw/zinc/38/39/14/519383914.db2.gz WRWMJFYJBDRZIL-INLLTYMYSA-N -1 0 453.447 3.026 50 30 biogenic JGEARM COc1cc(/C=C/C(=O)c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)ccc1OCC(=O)[O-] ZINC000013096279 521939454 /nfs/dbraw/zinc/93/94/54/521939454.db2.gz QAHFYBGQHSQAOL-YCRREMRBSA-N -1 0 473.547 3.475 50 30 JGEARM COc1cc(/C=N/N=C2\NC(=O)[C@H](CC(=O)[O-])S2)cc(Br)c1OCc1ccccc1 ZINC000012465451 521987002 /nfs/dbraw/zinc/98/70/02/521987002.db2.gz IEKURFJLVHJBRJ-CPHRPENTSA-N -1 0 492.351 3.433 50 30 JGEARM COCCN(CCOC)Cc1c2c(ccc1[O-])C(=O)/C(=C/c1cc(OC)c(OC)c(OC)c1)O2 ZINC000020611112 523718105 /nfs/dbraw/zinc/71/81/05/523718105.db2.gz ATYGUNBVASQFNA-NDENLUEZSA-N -1 0 473.522 3.129 50 30 biogenic JGEARM C[C@H](O)[C@H](NC(=O)CCC(=O)O[C@@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)C(=O)[O-] ZINC000008789051 525842800 /nfs/dbraw/zinc/84/28/00/525842800.db2.gz PFYUSWKCIDXZRV-JDXASOKKSA-N -1 0 489.609 3.161 50 30 biogenic JGEARM N#Cc1cc2c(nc1SCC(=O)Nc1ccc(S(=O)(=O)[N-]c3ncccn3)cc1)CCCC2 ZINC000006229145 526580482 /nfs/dbraw/zinc/58/04/82/526580482.db2.gz SGLMRGDKZNAENH-UHFFFAOYSA-N -1 0 480.575 3.154 50 30 JGEARM O=C([O-])CCCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl ZINC000009309609 527576125 /nfs/dbraw/zinc/57/61/25/527576125.db2.gz HAAMYANTTHNPRJ-UUMGSVMRSA-N -1 0 484.905 3.215 50 30 JGEARM O=C([O-])C[C@H]1S/C(=N/N=C/c2ccccc2OCc2ccc(Br)cc2)NC1=O ZINC000009763194 527637720 /nfs/dbraw/zinc/63/77/20/527637720.db2.gz PHUAURSOLNJUSX-PPAWOMOGSA-N -1 0 462.325 3.424 50 30 JGEARM C=CCN(CC=C)S(=O)(=O)c1ccc2nc([N-]S(=O)(=O)c3ccc(OC)cc3)sc2c1 ZINC000001891220 554001096 /nfs/dbraw/zinc/00/10/96/554001096.db2.gz GMWDJAANYMYKJG-UHFFFAOYSA-N -1 0 479.605 3.468 50 30 JGEARM O=C([O-])C1CCN(S(=O)(=O)c2ccc(N=NC=CCc3ccccc3)c([N+](=O)[O-])c2)CC1 ZINC000008762087 554661616 /nfs/dbraw/zinc/66/16/16/554661616.db2.gz FLNVQOKPYOEIBP-XJLPLWBLSA-N -1 0 458.496 3.191 50 30 JGEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N[C@H](CC(C)C)C(=O)[O-])ccc3C2=O)c(OC)c1OC ZINC000008790958 554684174 /nfs/dbraw/zinc/68/41/74/554684174.db2.gz AHLYNTCMJQDXHA-UTYYKHSJSA-N -1 0 499.516 3.323 50 30 biogenic JGEARM COc1ccc(/C=C2/Oc3cc(OCC(=O)N[C@@H](CC(C)C)C(=O)[O-])ccc3C2=O)c(OC)c1 ZINC000008876297 554771510 /nfs/dbraw/zinc/77/15/10/554771510.db2.gz MBIFWXUTZPFGMX-IBUCALKDSA-N -1 0 469.490 3.314 50 30 biogenic JGEARM C=CCNc1nc2ccccn2c(=O)c1/C=C1\SC(=S)N(CCCCCC(=O)[O-])C1=O ZINC000008915541 554809384 /nfs/dbraw/zinc/80/93/84/554809384.db2.gz JIHOCCRDESSXRS-SQFISAMPSA-N -1 0 458.565 3.139 50 30 JGEARM O=C([O-])CCC(N=Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-])c1cccs1 ZINC000013138714 555335945 /nfs/dbraw/zinc/33/59/45/555335945.db2.gz SQRGNULYEONVMB-HKWRFOASSA-N -1 0 452.514 3.122 50 30 JGEARM C=CCSc1nc([O-])c(C(c2ccc(F)cc2)C2C(=O)N=C(SCC=C)NC2=O)c(=O)[nH]1 ZINC000013749246 555608071 /nfs/dbraw/zinc/60/80/71/555608071.db2.gz MNNBSWLGYGJBNI-UHFFFAOYSA-N -1 0 474.539 3.140 50 30 JGEARM O=C(C1=C(O)C(=O)N(CCCN2CCOCC2)[C@H]1c1ccc(F)cc1)c1cc(Cl)ccc1[O-] ZINC000020309010 555765383 /nfs/dbraw/zinc/76/53/83/555765383.db2.gz DHPKJVMAXGUKPZ-NRFANRHFSA-N -1 0 474.916 3.485 50 30 JGEARM COc1ccc([C@H]2C(C(=O)c3cc(Cl)ccc3[O-])=C(O)C(=O)N2CCCN2CCOCC2)cc1 ZINC000020309057 555765567 /nfs/dbraw/zinc/76/55/67/555765567.db2.gz LMHVWHRUIDVUFX-QFIPXVFZSA-N -1 0 486.952 3.355 50 30 JGEARM COc1ccc(C(=O)C2=C(O)C(=O)N(CCN3CCOCC3)[C@@H]2c2ccc(OC(C)C)cc2)c([O-])c1 ZINC000020309511 555766856 /nfs/dbraw/zinc/76/68/56/555766856.db2.gz URMMWICRHVREHL-XMMPIXPASA-N -1 0 496.560 3.099 50 30 JGEARM COc1ccccc1[C@@H]1C(C(=O)c2cc(Cl)ccc2[O-])=C(O)C(=O)N1CCCN1CCOCC1 ZINC000020310695 555769610 /nfs/dbraw/zinc/76/96/10/555769610.db2.gz ZAFXGCXWHJPKHO-JOCHJYFZSA-N -1 0 486.952 3.355 50 30 JGEARM COc1ccc(/C=C2\Oc3cc(OCC(=O)N4CCC(C(=O)[O-])CC4)ccc3C2=O)c(OC)c1OC ZINC000012881120 556123726 /nfs/dbraw/zinc/12/37/26/556123726.db2.gz YBWIAEIOEVTIHX-MTJSOVHGSA-N -1 0 497.500 3.031 50 30 biogenic JGEARM COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@@H](CC(C)C)C(=O)[O-])ccc3C2=O)c1 ZINC000012888588 556124577 /nfs/dbraw/zinc/12/45/77/556124577.db2.gz YAGPEJUZBWWHIG-QKXOWGBTSA-N -1 0 469.490 3.314 50 30 biogenic JGEARM COc1ccc(OC)c(/C=C2/Oc3cc(OCC(=O)N[C@@H](CCSC)C(=O)[O-])ccc3C2=O)c1 ZINC000012888795 556124657 /nfs/dbraw/zinc/12/46/57/556124657.db2.gz CLLAWAZVBYEKMJ-NIQDBXHUSA-N -1 0 487.530 3.021 50 30 biogenic JGEARM COc1ccc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3OCC(=O)[O-])C2)cc1OC ZINC000018198019 556304669 /nfs/dbraw/zinc/30/46/69/556304669.db2.gz YYSYDGSLQAEMGC-OWJWWREXSA-N -1 0 476.489 3.174 50 30 JGEARM COc1ccc([C@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccc(OCC(=O)[O-])cc3)C2)cc1OC ZINC000018198014 556304701 /nfs/dbraw/zinc/30/47/01/556304701.db2.gz PRAVTMVQBSZVKF-GYCJOSAFSA-N -1 0 476.489 3.174 50 30 JGEARM COc1cc([C@@H]2CC(=O)C3C(=Nc4ncnn4[C@H]3c3ccccc3C(=O)[O-])C2)cc(OC)c1OC ZINC000018198272 556305322 /nfs/dbraw/zinc/30/53/22/556305322.db2.gz SGCLWZXUMJLFLQ-XMHCIUCPSA-N -1 0 476.489 3.418 50 30 JGEARM Cc1cccc(OCC(=O)Nc2ccc3nc(N4CCN(CCC#N)CC4)cc(C(=O)[O-])c3c2)c1 ZINC000033010434 569616769 /nfs/dbraw/zinc/61/67/69/569616769.db2.gz BOJJPRLRUHNZBI-UHFFFAOYSA-N -1 0 473.533 3.295 50 30 JGEARM C=CCOc1ccc(-c2nnc(CCC(=O)NCCc3ccc(OC)c(OC)c3)c(=O)[n-]2)cc1OC ZINC000034766141 569658400 /nfs/dbraw/zinc/65/84/00/569658400.db2.gz XHNQSUARFYQHCE-UHFFFAOYSA-N -1 0 494.548 3.126 50 30 biogenic JGEARM C=CCCOc1ccc(-c2nnc(CCC(=O)NCCOc3ccccc3)c(=O)[n-]2)cc1OC ZINC000034767489 569658721 /nfs/dbraw/zinc/65/87/21/569658721.db2.gz NTYHNVFSXPEYJY-UHFFFAOYSA-N -1 0 464.522 3.336 50 30 JGEARM C=CCCOc1ccc(-c2nnc(CCC(=O)NCc3ccc4c(c3)OCO4)c(=O)[n-]2)cc1OC ZINC000034767461 569658723 /nfs/dbraw/zinc/65/87/23/569658723.db2.gz KRFWIZUKOCZLML-UHFFFAOYSA-N -1 0 478.505 3.185 50 30 JGEARM Cc1sc(-c2nnc(C(=O)N3CCCCC3)o2)cc1S(=O)(=O)[N-]c1cccc(C#N)c1 ZINC000065116732 569666686 /nfs/dbraw/zinc/66/66/86/569666686.db2.gz BZQRNUPKQFMVOX-UHFFFAOYSA-N -1 0 457.537 3.405 50 30 JGEARM Cc1[n-]n(C(N)=S)c(=O)c1N=Nc1c(Br)cc(Br)cc1Br ZINC000100150357 569754085 /nfs/dbraw/zinc/75/40/85/569754085.db2.gz UDPCNDGRWRJKOE-LZYBPNLTSA-N -1 0 497.998 3.204 50 30 JGEARM Cc1csc(C(C#N)=C([O-])COC(=O)C(=Cc2ccco2)n2nnnc2-c2ccccc2)n1 ZINC000096869804 569743469 /nfs/dbraw/zinc/74/34/69/569743469.db2.gz PCRNOZVRQUSBQX-DKFVHQPUSA-N -1 0 460.475 3.116 50 30 JGEARM CC(C)(C)[C@@H](CO)/N=C/c1cc(I)cc(I)c1[O-] ZINC000100079304 569752584 /nfs/dbraw/zinc/75/25/84/569752584.db2.gz WVBNUUNXQNMMOB-OHUUDMDPSA-N -1 0 473.092 3.427 50 30 JGEARM C=C(C)CN1CC[NH+]([C@@H](C(=O)[O-])c2cn(CCC(=O)[O-])c3cc(Br)ccc23)CC1 ZINC000036353085 569771401 /nfs/dbraw/zinc/77/14/01/569771401.db2.gz FDGSJWGECAOZPR-HXUWFJFHSA-N -1 0 464.360 3.198 50 30 JGEARM CN(C)c1nc(=NN=Cc2cc(Br)cc([N+](=O)[O-])c2[O-])nc(NCc2ccccc2)[nH]1 ZINC000038180941 569800252 /nfs/dbraw/zinc/80/02/52/569800252.db2.gz NBUWYQDZTIEWBQ-SSDVNMTOSA-N -1 0 487.318 3.372 50 30 JGEARM CN(C1CCCCC1)S(=O)(=O)c1ccccc1S(=O)(=O)[N-]C(=O)Cc1ccccc1[N+](=O)[O-] ZINC000040129915 569817092 /nfs/dbraw/zinc/81/70/92/569817092.db2.gz IUHXBFCUBNZXDB-UHFFFAOYSA-N -1 0 495.579 3.436 50 30 JGEARM Cc1ccc([C@H]2C(C(=O)c3cccs3)=C(O)C(=O)N2c2ccc(S(N)(=O)=O)cc2)cc1 ZINC000103612704 569836681 /nfs/dbraw/zinc/83/66/81/569836681.db2.gz OCKLEYNXVOIFDH-WOOAAIBNSA-N -1 0 454.529 3.330 50 30 JGEARM NC(=O)c1cc(N=Nc2c(N)[n-]n(-c3c(Cl)cc(Cl)cc3Cl)c2=O)ccc1Cl ZINC000252640235 570090360 /nfs/dbraw/zinc/09/03/60/570090360.db2.gz YRVLKIXRZCGANU-UHFFFAOYSA-N -1 0 460.108 3.486 50 30 JGEARM CC(=O)c1c2c(c([O-])c(C)c1O)[C@]1(C)C(=CC(=O)C(=C(C)NCC(=O)c3ccccc3)C1=O)O2 ZINC000253413774 570098431 /nfs/dbraw/zinc/09/84/31/570098431.db2.gz VQHLSLUEPSRSEW-WGKDYUSESA-N -1 0 461.470 3.041 50 30 JGEARM C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCC4=CC(=NOCC(=O)N[C@@H](CS)C(=O)[O-])CC[C@]4(C)[C@H]3CC[C@@]21C ZINC000253533963 570103408 /nfs/dbraw/zinc/10/34/08/570103408.db2.gz VCFBNEFNDQSRKH-MUJFUKGISA-N -1 0 488.650 3.185 50 30 JGEARM