smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccccc1)N1C[C@@]23C=C[C@@H](O2)[C@H](C(=O)[O-])[C@H]3C1=O ZINC000102789379 130304753 /nfs/dbraw/zinc/30/47/53/130304753.db2.gz GDNWOYJJJWTRJJ-OSGDMWDGSA-N -1 0 457.490 2.235 40 0 JEABRM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1ccc(F)cc1 ZINC000044946027 525154972 /nfs/dbraw/zinc/15/49/72/525154972.db2.gz RVMSLUYYOYXFQP-UHFFFAOYSA-N -1 0 478.527 2.426 40 0 JEABRM Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)[C@H](C)N(c3ccccc3)S(C)(=O)=O)cc2)n1 ZINC000044900573 525699353 /nfs/dbraw/zinc/69/93/53/525699353.db2.gz VRKWFADXEHNMJS-INIZCTEOSA-N -1 0 489.579 2.379 40 0 JEABRM Cc1cc(C)cc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)S(C)(=O)=O)c1 ZINC000020040340 555613350 /nfs/dbraw/zinc/61/33/50/555613350.db2.gz AGBCJUUZKSYMOY-UHFFFAOYSA-N -1 0 489.579 2.299 40 0 JEABRM CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCC(=O)[O-])NC(=O)OCc1ccccc1 ZINC000015722033 555956526 /nfs/dbraw/zinc/95/65/26/555956526.db2.gz YRXZCHGQEFKWAX-PMACEKPBSA-N -1 0 472.494 2.142 40 0 JEABRM Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)S(C)(=O)=O)c(C)c1 ZINC000030757871 556373906 /nfs/dbraw/zinc/37/39/06/556373906.db2.gz QMFGAJDUXBTTDQ-UHFFFAOYSA-N -1 0 489.579 2.299 40 0 JEABRM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2cccnc2)cc1)c1cccc(F)c1 ZINC000030868478 556384028 /nfs/dbraw/zinc/38/40/28/556384028.db2.gz GJAYCGPCZVBNNW-UHFFFAOYSA-N -1 0 478.527 2.426 40 0 JEABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3ccc(OCC(=O)[O-])c(Br)c3)C2=O)o1 ZINC000033676274 569630620 /nfs/dbraw/zinc/63/06/20/569630620.db2.gz GYINFZOSQJUXCQ-QPEQYQDCSA-N -1 0 479.239 2.385 40 0 JEABRM COc1ccc(N2C(=O)C3=CC(C)[C@@H](n4[n-]c(=O)n(Cc5ccccc5)c4=O)C[C@H]3C2=O)cc1 ZINC000102533808 569814123 /nfs/dbraw/zinc/81/41/23/569814123.db2.gz ZSJHJZNFPDLKGH-NJYVYQBISA-N -1 0 460.490 2.092 40 0 JEABRM O=C([O-])[C@@H]1[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)[C@H]2C=C[C@@H]1O2 ZINC000102647619 569814936 /nfs/dbraw/zinc/81/49/36/569814936.db2.gz HDIGMQLWKKUQNL-ANULTFPQSA-N -1 0 454.504 2.421 40 0 JEABRM COc1ccccc1[C@H]1c2sc(=O)[nH]c2S[C@H]2[C@@H]3C[C@H]([C@@H]21)[C@@H]1C(=O)N(CCC(=O)[O-])C(=O)[C@@H]31 ZINC000169683344 569871064 /nfs/dbraw/zinc/87/10/64/569871064.db2.gz IPTGDWJZBSSHEZ-CHOVLBTASA-N -1 0 486.571 2.393 40 0 JEABRM Cc1c(NS(C)(=O)=O)cccc1C(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1 ZINC000216410075 569878705 /nfs/dbraw/zinc/87/87/05/569878705.db2.gz NHHFNIPFKPLOGD-UHFFFAOYSA-N -1 0 461.525 2.210 40 0 JEABRM O=C([O-])CCN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(O)cc1 ZINC000217603468 569880509 /nfs/dbraw/zinc/88/05/09/569880509.db2.gz SIKJFPYAWOXDLM-MAJCZBOXSA-N -1 0 472.544 2.090 40 0 JEABRM O=C([O-])CN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@H]1c1ccc(F)cc1 ZINC000217615140 569880536 /nfs/dbraw/zinc/88/05/36/569880536.db2.gz XPYPCAVHRVTFLO-MDVGQMFQSA-N -1 0 460.508 2.133 40 0 JEABRM C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1ccc(O)cc1 ZINC000217620288 569880592 /nfs/dbraw/zinc/88/05/92/569880592.db2.gz NAGBRRLNSAIHDO-ODLVPALXSA-N -1 0 472.544 2.088 40 0 JEABRM Cc1ccccc1C(=O)Nc1nnc(S(=O)(=O)[N-]c2cccc(N(C)S(C)(=O)=O)c2)s1 ZINC000224714765 569954520 /nfs/dbraw/zinc/95/45/20/569954520.db2.gz DDDLXLPFIMTVJN-UHFFFAOYSA-N -1 0 481.581 2.295 40 0 JEABRM COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(Cl)c1OCC(=O)Nc1ccccc1 ZINC000408594598 569965653 /nfs/dbraw/zinc/96/56/53/569965653.db2.gz UFHCRKCTKZJMLW-OVCLIPMQSA-N -1 0 459.842 2.343 40 0 JEABRM COC(=O)c1cccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)N3CCCC3)ccc2OC)c1 ZINC000225490648 569999499 /nfs/dbraw/zinc/99/94/99/569999499.db2.gz PNYDNVKZFHIIFY-UHFFFAOYSA-N -1 0 454.526 2.067 40 0 JEABRM COc1ccc(S(=O)(=O)[N-]c2ccccc2C(=O)NC(C)(C)C)cc1C(=O)N1CCOCC1 ZINC000408693445 570016126 /nfs/dbraw/zinc/01/61/26/570016126.db2.gz UVKVWQYZBYMIGZ-UHFFFAOYSA-N -1 0 475.567 2.497 40 0 JEABRM O=C([O-])[C@H]1[C@@H](C(=O)Nc2ccc(S(=O)(=O)N3CCCc4ccccc43)cc2)[C@H]2C=C[C@@H]1O2 ZINC000225927154 570028043 /nfs/dbraw/zinc/02/80/43/570028043.db2.gz HDIGMQLWKKUQNL-IVAOSVALSA-N -1 0 454.504 2.421 40 0 JEABRM CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccc(OCC(=O)[O-])cc3)c(=O)n2[C@H]1c1ccc(C)o1 ZINC000408980632 570090736 /nfs/dbraw/zinc/09/07/36/570090736.db2.gz GFRHNYVSGVLMCR-DGKKPVBHSA-N -1 0 482.514 2.163 40 0 JEABRM CN(C[C@]1(O)CCCN(c2ccnc3cccnc32)C1)C(=O)c1ccc(OCC(=O)[O-])cc1 ZINC000257208138 570110429 /nfs/dbraw/zinc/11/04/29/570110429.db2.gz BKXDKDPUWSEPHH-XMMPIXPASA-N -1 0 450.495 2.197 40 0 JEABRM COc1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2C(F)(F)F)cc1S(=O)(=O)N(C)C ZINC000257287757 570135047 /nfs/dbraw/zinc/13/50/47/570135047.db2.gz PRJKDUNIIHCCRW-UHFFFAOYSA-N -1 0 466.459 2.083 40 0 JEABRM COc1ccc(C(=O)[N-]S(=O)(=O)c2cccc(Br)c2)cc1CN1CCOCC1 ZINC000257318234 570143911 /nfs/dbraw/zinc/14/39/11/570143911.db2.gz VNAWAEBPYDHEBJ-UHFFFAOYSA-N -1 0 469.357 2.409 40 0 JEABRM O=C([N-]S(=O)(=O)c1cccc(Br)c1)c1cccc(N2CCCCS2(=O)=O)c1 ZINC000257324700 570145825 /nfs/dbraw/zinc/14/58/25/570145825.db2.gz WPTOLHMMNWLZCX-UHFFFAOYSA-N -1 0 473.370 2.498 40 0 JEABRM CC(C)n1cnc2cc(C(=O)N3CCC4(CC3)C[C@@](C)(O)[C@H](n3cc(F)c(=O)[nH]c3=O)CO4)ccc21 ZINC000257331066 570147860 /nfs/dbraw/zinc/14/78/60/570147860.db2.gz XRGCGPRAOXOXBR-HYBUGGRVSA-N -1 0 499.543 2.406 40 0 JEABRM COc1cccc(/C=C2\NC(=O)N(CC(=O)Nc3ccc(C)cc3)C2=O)c1O[C@H](C)C(=O)[O-] ZINC000409235291 570179412 /nfs/dbraw/zinc/17/94/12/570179412.db2.gz OOXMIELOESHGJI-RQNDZEIBSA-N -1 0 453.451 2.387 40 0 JEABRM COC(=O)COc1ccc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2C(=O)OC)cc1C ZINC000408591607 570209277 /nfs/dbraw/zinc/20/92/77/570209277.db2.gz ITDFHKJUIWBCJH-UHFFFAOYSA-N -1 0 453.469 2.151 40 0 JEABRM COc1ccc([N-]S(=O)(=O)c2ccc(NC(=S)NC(=O)Cc3cccs3)cc2)nn1 ZINC000003094460 194225171 /nfs/dbraw/zinc/22/51/71/194225171.db2.gz RPFAFNKOEWRSJS-UHFFFAOYSA-N -1 0 463.566 2.403 40 0 JEABRM O=C([O-])[C@H](C[C@H](CNC(=O)c1ccccc1)NC(=O)c1ccccc1)NC(=O)c1ccccc1 ZINC000005395507 194405065 /nfs/dbraw/zinc/40/50/65/194405065.db2.gz GTZIGGKYGDPXNV-YADHBBJMSA-N -1 0 459.502 2.488 40 0 JEABRM COc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)CCCC(=O)[O-])C2)cc1 ZINC000004237056 523755815 /nfs/dbraw/zinc/75/58/15/523755815.db2.gz HHFHECPAWYKMLV-DOTOQJQBSA-N -1 0 453.495 2.310 40 0 biogenic,in-vitro JEABRM CS(=O)(=O)N(CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ncccn2)cc1)c1ccccc1Cl ZINC000044901494 525153959 /nfs/dbraw/zinc/15/39/59/525153959.db2.gz OBWDUCSTAAKBKR-UHFFFAOYSA-N -1 0 495.970 2.336 40 0 JEABRM CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)Oc2ccccc21 ZINC000044900079 525186725 /nfs/dbraw/zinc/18/67/25/525186725.db2.gz CJMUHVHUBVBZBK-KRWDZBQOSA-N -1 0 494.576 2.110 40 0 JEABRM CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3nccs3)cc2)Oc2ccccc21 ZINC000044900078 525187067 /nfs/dbraw/zinc/18/70/67/525187067.db2.gz CJMUHVHUBVBZBK-QGZVFWFLSA-N -1 0 494.576 2.110 40 0 JEABRM Cc1ccc(S(=O)(=O)NCCCC[C@H](NS(=O)(=O)c2ccc(C)cc2)C(=O)[O-])cc1 ZINC000002046094 525569716 /nfs/dbraw/zinc/56/97/16/525569716.db2.gz XIOSNBSZDBUSND-IBGZPJMESA-N -1 0 454.570 2.184 40 0 JEABRM C[C@H](C(=O)[O-])N1C(=O)[C@@H]2[C@H]3C[C@H]([C@H]4Sc5[nH]c(=O)sc5[C@H](c5ccc(N(C)C)cc5)[C@H]34)[C@@H]2C1=O ZINC000040205439 526183800 /nfs/dbraw/zinc/18/38/00/526183800.db2.gz FBHZBLHSTRRTPG-KKAKIBNOSA-N -1 0 499.614 2.449 40 0 JEABRM Cc1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1NS(C)(=O)=O ZINC000020453135 526222601 /nfs/dbraw/zinc/22/26/01/526222601.db2.gz WYSFZLPPCXMEFE-UHFFFAOYSA-N -1 0 461.525 2.210 40 0 JEABRM O=C([O-])[C@@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000016478744 527649112 /nfs/dbraw/zinc/64/91/12/527649112.db2.gz PIEBFVZHSASCIV-MRXNPFEDSA-N -1 0 467.309 2.043 40 0 JEABRM Cc1c(NC(=O)c2c([N-]S(=O)(=O)c3ccc(Br)s3)cnn2C)cnn1C ZINC000002804496 554355254 /nfs/dbraw/zinc/35/52/54/554355254.db2.gz MGDAQEVFYMEKQA-UHFFFAOYSA-N -1 0 459.351 2.339 40 0 JEABRM C[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@@H]3C[C@H]([C@@H]2C1=O)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1ccc(N(C)C)cc1 ZINC000013371023 555391999 /nfs/dbraw/zinc/39/19/99/555391999.db2.gz FBHZBLHSTRRTPG-DJXIIVBGSA-N -1 0 499.614 2.449 40 0 JEABRM COc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ccccn3)cc2)S(C)(=O)=O)cc1 ZINC000020040542 555613441 /nfs/dbraw/zinc/61/34/41/555613441.db2.gz IQNAXKNDYYDJAS-UHFFFAOYSA-N -1 0 490.563 2.296 40 0 JEABRM Cc1ccc(N(CC(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)S(C)(=O)=O)cc1C ZINC000020048369 555618212 /nfs/dbraw/zinc/61/82/12/555618212.db2.gz YKMNGGFSVVIGNF-UHFFFAOYSA-N -1 0 489.579 2.299 40 0 JEABRM COc1c(F)c(F)c(C(=O)NC(=S)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)c(F)c1F ZINC000014274912 555778617 /nfs/dbraw/zinc/77/86/17/555778617.db2.gz YUVMKDLWYAIPNW-UHFFFAOYSA-N -1 0 479.433 2.203 40 0 JEABRM O=C([O-])c1ccc(CN2C[C@H](O)C[C@H]2c2nc(CS(=O)(=O)c3ccc(F)cc3)no2)cc1 ZINC000015675025 555933362 /nfs/dbraw/zinc/93/33/62/555933362.db2.gz LSRGOYWCVMXISQ-AEFFLSMTSA-N -1 0 461.471 2.189 40 0 biogenic,in-vitro JEABRM COc1cc([C@H]2NC(=O)N[C@@](O)(C(F)(F)F)C2=C([O-])c2cccnc2)cc(OC)c1OC ZINC000015906086 556063318 /nfs/dbraw/zinc/06/33/18/556063318.db2.gz WHJGKYMUZBYMGY-KHYOSLBOSA-N -1 0 455.389 2.211 40 0 JEABRM Cc1ccc(CC2C(=O)N=C(SCC(=O)N3C[C@H]4C[C@@H](C3)Cn3c(=O)cccc34)N=C2[O-])cc1 ZINC000015957969 556089551 /nfs/dbraw/zinc/08/95/51/556089551.db2.gz DNHIOEQKHXRSER-ZWKOTPCHSA-N -1 0 478.574 2.274 40 0 JEABRM O=C([O-])[C@@H](CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)[NH2+]Cc1ccco1 ZINC000016778898 556159207 /nfs/dbraw/zinc/15/92/07/556159207.db2.gz BRBJVMWIGODCHR-OAHLLOKOSA-N -1 0 450.498 2.109 40 0 JEABRM COC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(SC)c(C(=O)N2CCOCC2)c1 ZINC000026117071 556246664 /nfs/dbraw/zinc/24/66/64/556246664.db2.gz YYKALULELLRZJK-UHFFFAOYSA-N -1 0 450.538 2.468 40 0 JEABRM COc1ccc([C@@H]2c3sc(=O)[nH]c3S[C@]3(C)[C@@H]2[C@@H]2C[C@H]3[C@H]3C(=O)N(CC(=O)[O-])C(=O)[C@H]23)cc1 ZINC000035053039 569674144 /nfs/dbraw/zinc/67/41/44/569674144.db2.gz RZCQDIMGPYXRJS-JULDWSAASA-N -1 0 486.571 2.393 40 0 JEABRM CC(C)[C@H](NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C(=O)NC[C@H]1CC[C@H](C(=O)[O-])CC1 ZINC000101268038 569788586 /nfs/dbraw/zinc/78/85/86/569788586.db2.gz KWEFYHLMQCAPSI-YVSFHVDLSA-N -1 0 471.620 2.444 40 0 JEABRM CCOc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4ccc(C(=O)[O-])cc4)C(=O)[C@@H]3[C@@H]21 ZINC000101409072 569796981 /nfs/dbraw/zinc/79/69/81/569796981.db2.gz NOPICRHNQQHTLG-IIDMSEBBSA-N -1 0 466.471 2.261 40 0 JEABRM CCOc1cccc2c1OC(=O)C1=C(N)S[C@H]3C(=O)N(c4cccc(C(=O)[O-])c4)C(=O)[C@@H]3[C@@H]21 ZINC000101413006 569797254 /nfs/dbraw/zinc/79/72/54/569797254.db2.gz SFLPJKJIDMHNMB-IIDMSEBBSA-N -1 0 466.471 2.261 40 0 JEABRM COCCCNC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(N2CCCC2=O)c1 ZINC000038756968 569807364 /nfs/dbraw/zinc/80/73/64/569807364.db2.gz WSOKDQFZVCXXMN-UHFFFAOYSA-N -1 0 461.540 2.389 40 0 JEABRM 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ZINC000213098711 569876219 /nfs/dbraw/zinc/87/62/19/569876219.db2.gz PZZBPKXEDYSWOH-IYPVNNRCSA-N -1 0 478.505 2.378 40 0 JEABRM COc1ccc(S(=O)(=O)N2CCCC2)cc1[N-]S(=O)(=O)c1ccc2c(c1)OCCO2 ZINC000216403184 569878667 /nfs/dbraw/zinc/87/86/67/569878667.db2.gz FFPKBLRKGPOPFS-UHFFFAOYSA-N -1 0 454.526 2.052 40 0 JEABRM COc1ccc2c(c1)c([C@H](C(=O)[O-])[N@@H+]1C[C@H]3C[C@@H](C1)c1cccc(=O)n1C3)cn2CC(=O)[O-] ZINC000217543682 569880251 /nfs/dbraw/zinc/88/02/51/569880251.db2.gz QQHRXMAEXRTSJD-HUYGQZFBSA-N -1 0 451.479 2.141 40 0 JEABRM O=C([O-])CCN1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1ccc(O)cc1 ZINC000217603229 569880506 /nfs/dbraw/zinc/88/05/06/569880506.db2.gz SIKJFPYAWOXDLM-UTYOUJENSA-N -1 0 472.544 2.090 40 0 JEABRM CC(C)[C@@H](C(=O)[O-])N1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1cccnc1 ZINC000217611622 569880522 /nfs/dbraw/zinc/88/05/22/569880522.db2.gz BHTSHVJHWUBXDJ-JILIKOQDSA-N -1 0 485.587 2.414 40 0 JEABRM 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Cc1cccc(C)c1-n1nnnc1[C@@H](c1ccccc1)N1C[C@@]23C=C[C@@H](O2)[C@@H](C(=O)[O-])[C@H]3C1=O ZINC000102789378 130304679 /nfs/dbraw/zinc/30/46/79/130304679.db2.gz GDNWOYJJJWTRJJ-YGBQNAPDSA-N -1 0 457.490 2.235 40 0 JEABRM O=C([O-])[C@H]1[C@H]2C=C[C@]3(CN([C@@H](c4nnnn4-c4ccc(Cl)cc4)c4ccccc4)C(=O)[C@H]13)O2 ZINC000102791329 130305220 /nfs/dbraw/zinc/30/52/20/130305220.db2.gz LFQWWRZEORDGBZ-YXFNAXCISA-N -1 0 463.881 2.272 40 0 JEABRM COc1c(O)c(-c2ccccc2)c(O[C@@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)cc1-c1ccccc1 ZINC000035466178 521865382 /nfs/dbraw/zinc/86/53/82/521865382.db2.gz ULMASYHIMBKYFX-MDYSUIJBSA-N -1 0 468.458 2.006 40 0 biogenic,in-vitro JEABRM COc1cc([C@H]2c3cc4c(c(OS(=O)(=O)[O-])c3C[C@@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC ZINC000005699571 522971229 /nfs/dbraw/zinc/97/12/29/522971229.db2.gz PQPHZXCQGIFYQT-VQTKTOELSA-N -1 0 494.474 2.100 40 0 JEABRM CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)Oc2ccccc21 ZINC000020454739 525187837 /nfs/dbraw/zinc/18/78/37/525187837.db2.gz IGXLQOQWOCXXQN-FQEVSTJZSA-N -1 0 488.547 2.048 40 0 JEABRM O=C([O-])[C@H]1[C@H]2C=C[C@]3(CN([C@@H](c4nnnn4-c4ccc(Cl)cc4)c4ccccc4)C(=O)[C@@H]13)O2 ZINC000036331903 526336125 /nfs/dbraw/zinc/33/61/25/526336125.db2.gz LFQWWRZEORDGBZ-MXBGAEMTSA-N -1 0 463.881 2.272 40 0 JEABRM CCNC(=O)c1cc(S(=O)(=O)[N-]c2cc(OC)c(OC)cc2C(=O)OC)ccc1OC ZINC000013679528 555571330 /nfs/dbraw/zinc/57/13/30/555571330.db2.gz JRYGGHPPVIKGIV-UHFFFAOYSA-N -1 0 452.485 2.050 40 0 JEABRM COC(=O)c1cc2c(ccn(-c3ccc(S(=O)(=O)[N-]c4nccc(C)n4)cc3)c2=O)nc1C ZINC000019962796 555574133 /nfs/dbraw/zinc/57/41/33/555574133.db2.gz ALFDPHAWKWGQQA-UHFFFAOYSA-N -1 0 465.491 2.380 40 0 JEABRM COC(=O)c1ccc(C(=O)OC)c([N-]S(=O)(=O)c2ccc(OC)c(C(=O)NC(C)C)c2)c1 ZINC000013683393 555577265 /nfs/dbraw/zinc/57/72/65/555577265.db2.gz XGTOCUXXSDHOHI-UHFFFAOYSA-N -1 0 464.496 2.207 40 0 JEABRM CC(C)[C@@H](NC(=O)c1ccc(O)cc1)C(=O)N1CCC[C@@H]1C(=O)Nc1c(O)cccc1C(=O)[O-] ZINC000031159773 556393077 /nfs/dbraw/zinc/39/30/77/556393077.db2.gz IVYXJYNRIKSGRV-IEBWSBKVSA-N -1 0 469.494 2.180 40 0 biogenic,in-vitro JEABRM CCOC(=O)/C=c1\s/c(=C/c2ccc(C(=O)[O-])cc2)c(=O)n1CC(=O)Nc1cc(C)ccc1C ZINC000033752476 569633709 /nfs/dbraw/zinc/63/37/09/569633709.db2.gz MAPHTVGKQNJMKD-AVJMSUBASA-N -1 0 480.542 2.036 40 0 JEABRM C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OCC(=O)[O-] ZINC000034848936 569667088 /nfs/dbraw/zinc/66/70/88/569667088.db2.gz DTBFTWRZKIQNHD-SXGWCWSVSA-N -1 0 470.434 2.360 40 0 JEABRM COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc([N+](=O)[O-])c3OCC(=O)[O-])C2=O)o1 ZINC000034848984 569667195 /nfs/dbraw/zinc/66/71/95/569667195.db2.gz JDXAMDINQJFRKN-XGICHPGQSA-N -1 0 479.785 2.184 40 0 JEABRM CSCC[C@@H](NC(=O)[C@H]1CC[C@H](CNC(=O)[C@@H](C)NC(=O)OC(C)(C)C)CC1)C(=O)[O-] ZINC000100775157 569769729 /nfs/dbraw/zinc/76/97/29/569769729.db2.gz AIMBHNMXJDCTBF-LVQVYYBASA-N -1 0 459.609 2.145 40 0 JEABRM CN(C)c1ccc([C@H]2c3sc(=O)[nH]c3S[C@@H]3[C@@H]4C[C@H]([C@@H]32)[C@@H]2C(=O)N(CC(=O)[O-])C(=O)[C@@H]42)cc1 ZINC000169683307 569871061 /nfs/dbraw/zinc/87/10/61/569871061.db2.gz PBKBQPGPUJJZBR-GBRHIFDWSA-N -1 0 485.587 2.060 40 0 JEABRM COc1ccccc1[C@@H]1c2sc(=O)[nH]c2S[C@@H]2[C@@H]3C[C@H]([C@@H]21)[C@@H]1C(=O)N(CCC(=O)[O-])C(=O)[C@@H]31 ZINC000170612504 569872820 /nfs/dbraw/zinc/87/28/20/569872820.db2.gz IPTGDWJZBSSHEZ-ONIBXVGXSA-N -1 0 486.571 2.393 40 0 JEABRM O=C([O-])CCC(=O)Nc1ccc2c(c1)[nH]cc2[C@@H](C(=O)[O-])[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000205693825 569874150 /nfs/dbraw/zinc/87/41/50/569874150.db2.gz HCNSAQHEJBVFLS-IYPVNNRCSA-N -1 0 478.505 2.378 40 0 JEABRM COc1ccc2c(c1)c([C@@H](C(=O)[O-])[N@@H+]1C[C@H]3C[C@@H](C1)c1cccc(=O)n1C3)cn2CC(=O)[O-] ZINC000217543783 569880240 /nfs/dbraw/zinc/88/02/40/569880240.db2.gz QQHRXMAEXRTSJD-USGALAMMSA-N -1 0 451.479 2.141 40 0 JEABRM CC(C)[C@H](C(=O)[O-])N1C(=O)[C@H]2[C@H]3C[C@@H]([C@H]2C1=O)[C@H]1[C@@H]3Sc2[nH]c(=O)sc2[C@@H]1c1cccnc1 ZINC000217611686 569880538 /nfs/dbraw/zinc/88/05/38/569880538.db2.gz BHTSHVJHWUBXDJ-VQHAGKBMSA-N -1 0 485.587 2.414 40 0 JEABRM COc1ccc(S(=O)(=O)NC(C)C)cc1[N-]S(=O)(=O)c1ccc2c(c1)CCN2C(=O)C1CC1 ZINC000224993824 569967924 /nfs/dbraw/zinc/96/79/24/569967924.db2.gz MSMAEOUYEPXKDZ-UHFFFAOYSA-N -1 0 493.607 2.482 40 0 JEABRM CC[C@@H](C)NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(OC)c(C(=O)N2CCOCC2)c1 ZINC000408693098 570015736 /nfs/dbraw/zinc/01/57/36/570015736.db2.gz HDCUGHYEUVYQRV-MRXNPFEDSA-N -1 0 475.567 2.497 40 0 JEABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-]Cc2nc(-c3cccc(Br)c3)no2)s1 ZINC000225721291 570017653 /nfs/dbraw/zinc/01/76/53/570017653.db2.gz VKNXHNPJUZFHPC-UHFFFAOYSA-N -1 0 473.334 2.178 40 0 JEABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]Cc2nc(-c3cccc(Br)c3)no2)s1 ZINC000225846732 570024563 /nfs/dbraw/zinc/02/45/63/570024563.db2.gz GYWOWOGBQJFBGM-UHFFFAOYSA-N -1 0 487.361 2.424 40 0 JEABRM O=C([O-])CCCCCOC(=O)[C@H](CCCCNC(=O)CCCCCO)NC(=O)CCCCCO ZINC000247393589 570067943 /nfs/dbraw/zinc/06/79/43/570067943.db2.gz LSALYRIPSPUXPC-FQEVSTJZSA-N -1 0 488.622 2.051 40 0 JEABRM C[C@H](C(=O)OCCOCC(=O)OCCOCC(=O)[O-])c1cccc(C(=O)c2ccccc2)c1 ZINC000251978392 570079634 /nfs/dbraw/zinc/07/96/34/570079634.db2.gz FFTPEYAXQMHGFD-KRWDZBQOSA-N -1 0 458.463 2.225 40 0 JEABRM CCC1=C(C(=O)OC)[C@H](c2ccccc2)n2c(=O)/c(=C/c3ccc(OCC(=O)[O-])cc3)sc2=N1 ZINC000409042700 570107908 /nfs/dbraw/zinc/10/79/08/570107908.db2.gz CFRHMJBDSZAQTA-QUYTYNJFSA-N -1 0 478.526 2.262 40 0 JEABRM O=C([O-])CNc1nc(Nc2ccc(I)cc2F)cc(-c2cccnc2)n1 ZINC000328970741 570179993 /nfs/dbraw/zinc/17/99/93/570179993.db2.gz DLWZWKLHZFDXFT-UHFFFAOYSA-N -1 0 465.226 2.366 40 0 JEABRM C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O[C@@H]5O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C ZINC000040165204 574414574 /nfs/dbraw/zinc/41/45/74/574414574.db2.gz ZFFFJLDTCLJDHL-JQYCEVDMSA-N -1 0 496.641 2.304 40 0 endogenous,in-man JEABRM