smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cccc(/C=N\NC(=O)c2ccc(OC)cc2)c1OCC(=O)[O-] ZINC000006965031 539442648 /nfs/dbraw/zinc/44/26/48/539442648.db2.gz JFIDZAFERRRETI-JAIQZWGSSA-N -1 0 372.377 2.321 40 0 FEABRM O=C([O-])[C@@H]1CS[C@H](CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1 ZINC000020635180 539676566 /nfs/dbraw/zinc/67/65/66/539676566.db2.gz LEGIZPRHPGEKRY-VHSXEESVSA-N -1 0 363.222 2.007 40 0 FEABRM COC(=O)c1cccc(S(=O)(=O)[N-]c2cc(OC)ccc2OC)c1 ZINC000024257392 539728955 /nfs/dbraw/zinc/72/89/55/539728955.db2.gz ICWGGKBJFWJOSP-UHFFFAOYSA-N -1 0 351.380 2.291 40 0 FEABRM CS(=O)(=O)[N-]c1ccccc1C(=O)NCc1ccc(-n2ccnc2)cc1 ZINC000030866311 539892605 /nfs/dbraw/zinc/89/26/05/539892605.db2.gz FFDKJRZDGPHPPD-UHFFFAOYSA-N -1 0 370.434 2.174 40 0 FEABRM CC1(C)[C@H]2CC[C@]1(CS(=O)(=O)Nc1ccc(C(=O)[O-])c(O)c1)C(=O)C2 ZINC000055116570 205208637 /nfs/dbraw/zinc/20/86/37/205208637.db2.gz LKOYPGUMWURARQ-BTDLBPIBSA-N -1 0 367.423 2.228 40 0 FEABRM COC(=O)c1ccc(F)c(S(=O)(=O)[N-]c2ccc3c(c2)OCCO3)c1 ZINC000145513192 206139234 /nfs/dbraw/zinc/13/92/34/206139234.db2.gz ODCGOPKGSWRTFB-UHFFFAOYSA-N -1 0 367.354 2.184 40 0 FEABRM COc1ccc(/C=C(\NC(=O)c2ccco2)C(=O)NCCCC(=O)[O-])cc1 ZINC000002949925 206158012 /nfs/dbraw/zinc/15/80/12/206158012.db2.gz CUJKZMRHLZFVJM-QINSGFPZSA-N -1 0 372.377 2.040 40 0 FEABRM O=C([O-])C1CCN([C@H]2CC(=O)N(c3cc(Cl)ccc3Cl)C2=O)CC1 ZINC000018063865 206324745 /nfs/dbraw/zinc/32/47/45/206324745.db2.gz XODUKWNSIFACGY-ZDUSSCGKSA-N -1 0 371.220 2.422 40 0 FEABRM COC[C@H](C)Nc1ccc(S(=O)(=O)NC2CCCCC2)cc1C(=O)[O-] ZINC000217581640 206364975 /nfs/dbraw/zinc/36/49/75/206364975.db2.gz ZPFZZZUSVBVTGM-LBPRGKRZSA-N -1 0 370.471 2.443 40 0 FEABRM O=C([O-])[C@@]1(CO)[C@@H](c2ccc(Cl)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218432870 206370276 /nfs/dbraw/zinc/37/02/76/206370276.db2.gz HHBOGWJEQVAYCR-ZOBUZTSGSA-N -1 0 366.822 2.343 40 0 FEABRM C[C@]12CCC[C@](CO)(C(=O)[O-])[C@@H]1CC[C@@]13C[C@@H](CC[C@H]12)[C@](O)(CO)C3 ZINC000257410937 206629433 /nfs/dbraw/zinc/62/94/33/206629433.db2.gz DWSHSMIESAAXBC-TYVQWCHMSA-N -1 0 352.471 2.180 40 0 biogenic,in-vitro FEABRM Cc1cccc(N2CCN(C(=O)[C@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C(=O)[O-])CC2)c1C ZINC000004619705 136151796 /nfs/dbraw/zinc/15/17/96/136151796.db2.gz AGIRRZZOODJSLQ-NEPXVJNWSA-N -1 0 354.450 2.475 40 0 FEABRM CC(=O)N1CC2(C[C@H]1C(=O)[O-])CCN(C(=O)c1ccc3cc[nH]c3c1)CC2 ZINC000096268488 542997895 /nfs/dbraw/zinc/99/78/95/542997895.db2.gz KIQZCFZIQVLEMU-KRWDZBQOSA-N -1 0 369.421 2.096 40 0 FEABRM COCCN1C[C@H](c2cc(=O)n3[n-]c(C)c(-c4ccccc4)c3n2)CC1=O ZINC000100775839 543025905 /nfs/dbraw/zinc/02/59/05/543025905.db2.gz SLWFFLWNHTUOOK-OAHLLOKOSA-N -1 0 366.421 2.373 40 0 FEABRM Cc1[nH]c(=O)n(-c2ccc(Cl)c(C(F)(F)F)c2)c(=O)c1CC(=O)[O-] ZINC000020156498 263378837 /nfs/dbraw/zinc/37/88/37/263378837.db2.gz VHYPYCYHFFZKAN-UHFFFAOYSA-N -1 0 362.691 2.134 40 0 FEABRM CC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NC[C@@H]1CCCO1 ZINC000217496899 522234667 /nfs/dbraw/zinc/23/46/67/522234667.db2.gz FLGIPDYZGQMYGX-YPMHNXCESA-N -1 0 356.444 2.053 40 0 FEABRM COc1ccc2c(CC(=O)NC[C@H]3CC[C@@H](C(=O)[O-])CC3)cc(=O)oc2c1 ZINC000217541721 525500078 /nfs/dbraw/zinc/50/00/78/525500078.db2.gz LBLFHHDKTGQRRO-JOCQHMNTSA-N -1 0 373.405 2.351 40 0 FEABRM CCCC[N-]S(=O)(=O)c1nnc(NC(=O)c2ccc(C)cc2)s1 ZINC000223876567 548725129 /nfs/dbraw/zinc/72/51/29/548725129.db2.gz GUMPWWURZQWCLS-UHFFFAOYSA-N -1 0 354.457 2.177 40 0 FEABRM CC(C)C(=O)Nc1nnc(S(=O)(=O)[N-]CCC2=CCCCC2)s1 ZINC000223949928 548725900 /nfs/dbraw/zinc/72/59/00/548725900.db2.gz SVIYTVJTMGUVJV-UHFFFAOYSA-N -1 0 358.489 2.301 40 0 FEABRM CC(C)C[N-]S(=O)(=O)c1nnc(NC(=O)c2ccccc2Cl)s1 ZINC000224043816 548726216 /nfs/dbraw/zinc/72/62/16/548726216.db2.gz SPIGTMLXTBMPCF-UHFFFAOYSA-N -1 0 374.875 2.378 40 0 FEABRM CCC(=O)Nc1nnc(S(=O)(=O)[N-][C@H](C)c2ccc(C)cc2)s1 ZINC000225459488 548734874 /nfs/dbraw/zinc/73/48/74/548734874.db2.gz FFSAUPSBSGKTTJ-SNVBAGLBSA-N -1 0 354.457 2.235 40 0 FEABRM COc1ccc(/C=C/C(=O)[O-])cc1S(=O)(=O)N1CC[C@H]2C=CC=C[C@H]21 ZINC000230005939 548758052 /nfs/dbraw/zinc/75/80/52/548758052.db2.gz UPKRWRCVVLFEKN-VIGJRRFGSA-N -1 0 361.419 2.298 40 0 FEABRM Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(Cl)cc3)[C@]2([NH3+])C(=O)[O-])cc1 ZINC000242701871 548886561 /nfs/dbraw/zinc/88/65/61/548886561.db2.gz WOPXPTNWOGZEJA-VYDXJSESSA-N -1 0 365.838 2.370 40 0 FEABRM O=C([O-])CCNC(=O)COc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1 ZINC000256028233 549709878 /nfs/dbraw/zinc/70/98/78/549709878.db2.gz ZKVVJJMJCFCHPV-QGZVFWFLSA-N -1 0 369.373 2.111 40 0 FEABRM CN(C)C(=O)[C@]1(C)CN(Cc2ccc(-c3ccccc3C(=O)[O-])o2)CCO1 ZINC000257224588 549719247 /nfs/dbraw/zinc/71/92/47/549719247.db2.gz FCKWISQEMXYJGH-FQEVSTJZSA-N -1 0 372.421 2.324 40 0 FEABRM Cc1cc(-c2ccccc2C(=O)[O-])nc([C@@H]2CCCN2S(C)(=O)=O)n1 ZINC000257243465 549720929 /nfs/dbraw/zinc/72/09/29/549720929.db2.gz IHBVQRNZBQIWPV-HNNXBMFYSA-N -1 0 361.423 2.247 40 0 FEABRM O=C([O-])CNc1nc(NCc2cccc(F)c2)cc(-c2ccccc2)n1 ZINC000329039117 553869774 /nfs/dbraw/zinc/86/97/74/553869774.db2.gz RVMFTGGENXZABM-UHFFFAOYSA-N -1 0 352.369 2.235 40 0 FEABRM O=C(NC1CCCCC1)c1cnc([N-]S(=O)(=O)c2ccccc2)nc1 ZINC000408535097 558686208 /nfs/dbraw/zinc/68/62/08/558686208.db2.gz XUUXBOITINNXDT-UHFFFAOYSA-N -1 0 360.439 2.340 40 0 FEABRM O=C(/C=C/c1ccco1)N1CCC[C@H]1c1nccnc1[N-]c1ncccn1 ZINC000585292533 571129568 /nfs/dbraw/zinc/12/95/68/571129568.db2.gz ODJZWQZKKZFXLM-LFAOLKIESA-N -1 0 362.393 2.980 40 0 FEABRM COc1ccc(NC(=O)COc2cc(OC)ccc2C(=O)[O-])c(OC)c1 ZINC000013084224 539583215 /nfs/dbraw/zinc/58/32/15/539583215.db2.gz GXNZEOVMKGINLM-UHFFFAOYSA-N -1 0 361.350 2.428 40 0 FEABRM Cc1ccccc1OCC(=O)NC(=S)Nc1ccc(O)c(C(=O)[O-])c1 ZINC000020153620 539672688 /nfs/dbraw/zinc/67/26/88/539672688.db2.gz CQSHHYKUDVSDKR-UHFFFAOYSA-N -1 0 360.391 2.291 40 0 FEABRM C[C@@H](O)CCC[C@H](O)/C=C\[C@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)[O-] ZINC000033363618 539974764 /nfs/dbraw/zinc/97/47/64/539974764.db2.gz UBWZMPMLSDJDSU-XNLPWMHUSA-N -1 0 370.486 2.014 40 0 FEABRM CC(C)(C)OC(=O)N1CCN(Cc2cnc(Cl)s2)[C@@H](C(=O)[O-])C1 ZINC000072203758 541795841 /nfs/dbraw/zinc/79/58/41/541795841.db2.gz IHUVORYVZKTCEN-SNVBAGLBSA-N -1 0 361.851 2.302 40 0 FEABRM CSc1ncc(N2CCCC2)c([N-]S(=O)(=O)c2ccc(N)cc2)n1 ZINC000004543158 204145999 /nfs/dbraw/zinc/14/59/99/204145999.db2.gz JNXVPVLZBBULKM-UHFFFAOYSA-N -1 0 365.484 2.182 40 0 FEABRM CCCCN1C(=O)S/C(=C2/c3ccccc3N(CC(=O)[O-])C2=O)C1=O ZINC000005552469 204214901 /nfs/dbraw/zinc/21/49/01/204214901.db2.gz VFNMFZNRLWNCPJ-YPKPFQOOSA-N -1 0 360.391 2.324 40 0 FEABRM O=S(=O)([N-]NCc1ccccc1)c1c(F)c(F)c(F)c(F)c1F ZINC000006252202 204242270 /nfs/dbraw/zinc/24/22/70/204242270.db2.gz CIACKRLOZNMXBG-UHFFFAOYSA-N -1 0 352.284 2.365 40 0 FEABRM O=C([O-])[C@H]1[C@@H]2CC[C@@H](O2)[C@H]1C(=O)Nc1ccc(Cc2ccncc2)cc1 ZINC000006402445 204247355 /nfs/dbraw/zinc/24/73/55/204247355.db2.gz SVDIYMRERLQLJQ-XDNAFOTISA-N -1 0 352.390 2.489 40 0 FEABRM CC(=O)N[C@H](CSCC(=O)c1ccc(Cl)cc1Cl)C(=O)[O-] ZINC000016320988 204633733 /nfs/dbraw/zinc/63/37/33/204633733.db2.gz GAPBTADLWKVXOM-LLVKDONJSA-N -1 0 350.223 2.499 40 0 FEABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)Nc1ccc(Cn2cncn2)cc1 ZINC000035999571 205000407 /nfs/dbraw/zinc/00/04/07/205000407.db2.gz CQOMPMHRBZRFRW-WTTBNOFXSA-N -1 0 352.394 2.178 40 0 FEABRM O=C([O-])[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)Nc1ncn(Cc2ccc(F)cc2)n1 ZINC000017073915 206321716 /nfs/dbraw/zinc/32/17/16/206321716.db2.gz CONNZTFETWOUAQ-MYZSUADSSA-N -1 0 358.373 2.151 40 0 FEABRM CCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCOC(C)C ZINC000217414610 206363408 /nfs/dbraw/zinc/36/34/08/206363408.db2.gz AUHAKJMWFCGRFQ-UHFFFAOYSA-N -1 0 358.460 2.300 40 0 FEABRM CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NCCCOC ZINC000217524490 206363648 /nfs/dbraw/zinc/36/36/48/206363648.db2.gz KHMFRIDFLWNJSU-GFCCVEGCSA-N -1 0 358.460 2.300 40 0 FEABRM COc1ccccc1NC(=O)COc1c(OC)cc(C(=O)[O-])cc1OC ZINC000217733013 206366159 /nfs/dbraw/zinc/36/61/59/206366159.db2.gz ZPTUSOCRWHELLK-UHFFFAOYSA-N -1 0 361.350 2.428 40 0 FEABRM COc1ccc(C)cc1-n1nnc(C(=O)[O-])c1CSc1ncccn1 ZINC000085398269 542726417 /nfs/dbraw/zinc/72/64/17/542726417.db2.gz MOORVMBOKNJCNH-UHFFFAOYSA-N -1 0 357.395 2.365 40 0 FEABRM O=C([O-])[C@H]1[C@@H](O)CCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000098089163 543020114 /nfs/dbraw/zinc/02/01/14/543020114.db2.gz NQSYYVTUCHIRTM-ZWKOTPCHSA-N -1 0 353.374 2.455 40 0 FEABRM O=C([O-])[C@H]1[C@H](O)CCN1C(=O)OCC1c2ccccc2-c2ccccc21 ZINC000098089164 543020235 /nfs/dbraw/zinc/02/02/35/543020235.db2.gz NQSYYVTUCHIRTM-QZTJIDSGSA-N -1 0 353.374 2.455 40 0 FEABRM CCc1cc(=O)n2[n-]c([C@H]3CCCN(C(=O)c4cc(C)no4)C3)cc2n1 ZINC000100138236 543024586 /nfs/dbraw/zinc/02/45/86/543024586.db2.gz IWZIDEZZKHQBER-LBPRGKRZSA-N -1 0 355.398 2.314 40 0 FEABRM C[C@H](NC(=O)c1ccncc1)c1cc(=O)n2[n-]c(C3CCOCC3)cc2n1 ZINC000100769363 543025948 /nfs/dbraw/zinc/02/59/48/543025948.db2.gz QWPLVTOYVKOPEW-LBPRGKRZSA-N -1 0 367.409 2.215 40 0 FEABRM COC(=O)CSc1nn2c([n-]1)nc(-c1ccc(Cl)cc1)cc2=O ZINC000010338653 263365272 /nfs/dbraw/zinc/36/52/72/263365272.db2.gz VDSXNUNALFCEDS-UHFFFAOYSA-N -1 0 350.787 2.003 40 0 FEABRM C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@H](O)CC[C@]34CO)[C@@H]1CC[C@@H]2C(=O)[O-] ZINC000118923261 263453798 /nfs/dbraw/zinc/45/37/98/263453798.db2.gz PDRJFMGTKZFELS-SVNASUDNSA-N -1 0 352.471 2.178 40 0 FEABRM CCOCCCNS(=O)(=O)c1cc(C(=O)[O-])ccc1N1CCCCC1 ZINC000217509213 519897835 /nfs/dbraw/zinc/89/78/35/519897835.db2.gz VMPWHPIXSMSEMA-UHFFFAOYSA-N -1 0 370.471 2.080 40 0 FEABRM COCCCNc1ccc(S(=O)(=O)NC2CCCC2)cc1C(=O)[O-] ZINC000217575979 523379515 /nfs/dbraw/zinc/37/95/15/523379515.db2.gz PHQBAZAQHBJHPF-UHFFFAOYSA-N -1 0 356.444 2.054 40 0 FEABRM O=C(Cc1cc(=O)oc2cc(O)ccc12)NC[C@H]1CC[C@@H](C(=O)[O-])CC1 ZINC000217499501 526329270 /nfs/dbraw/zinc/32/92/70/526329270.db2.gz NVIWNXPQHBCMDR-HAQNSBGRSA-N -1 0 359.378 2.048 40 0 FEABRM O=C([O-])CCC(=O)CCc1ccc(S(=O)(=O)[N-]c2nccs2)cc1 ZINC000216645581 548679254 /nfs/dbraw/zinc/67/92/54/548679254.db2.gz XMQHXZRWVDNESS-UHFFFAOYSA-N -1 0 368.436 2.310 40 0 FEABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]CCCc2ccc(Cl)cc2)s1 ZINC000223829072 548725088 /nfs/dbraw/zinc/72/50/88/548725088.db2.gz LXJDCUXIDOPVMC-UHFFFAOYSA-N -1 0 374.875 2.061 40 0 FEABRM COc1cccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(OC)c(F)c2)c1 ZINC000225099175 548730482 /nfs/dbraw/zinc/73/04/82/548730482.db2.gz WTVOZVIIUYRAOO-UHFFFAOYSA-N -1 0 369.370 2.123 40 0 FEABRM CC(C)(C)C(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2F)s1 ZINC000225655856 548740100 /nfs/dbraw/zinc/74/01/00/548740100.db2.gz SAOGBXFRJWGGNE-UHFFFAOYSA-N -1 0 358.420 2.463 40 0 FEABRM Cc1nc([N-]S(C)(=O)=O)sc1C(=O)N1c2ccccc2C[C@@H]1C ZINC000225875778 548744376 /nfs/dbraw/zinc/74/43/76/548744376.db2.gz QILYMXPTZULVLW-VIFPVBQESA-N -1 0 351.453 2.414 40 0 FEABRM Cc1ccc([C@@H]2[C@H](S(=O)(=O)c3ccc(C)cc3)[C@]2(CO)C(=O)[O-])cc1 ZINC000242464005 548885463 /nfs/dbraw/zinc/88/54/63/548885463.db2.gz DSHNHVNKAHUZPF-ZIFCJYIRSA-N -1 0 360.431 2.306 40 0 FEABRM COCC(=O)N1CCC[C@H](c2nccnc2-c2cccc(C(=O)[O-])c2)C1 ZINC000257210056 549717580 /nfs/dbraw/zinc/71/75/80/549717580.db2.gz BSYAQWKOYIBDSK-HNNXBMFYSA-N -1 0 355.394 2.194 40 0 FEABRM COCC(=O)N1CC[C@H](c2cc(-c3ccccc3C(=O)[O-])nc(C)n2)C1 ZINC000257280080 549724202 /nfs/dbraw/zinc/72/42/02/549724202.db2.gz OJIZZFJVRUMSDA-ZDUSSCGKSA-N -1 0 355.394 2.113 40 0 FEABRM CSc1ccccc1Nc1cc(C(F)(F)F)nc(NCC(=O)[O-])n1 ZINC000328955923 553852624 /nfs/dbraw/zinc/85/26/24/553852624.db2.gz AEADBZRQCZNSKE-UHFFFAOYSA-N -1 0 358.345 2.301 40 0 FEABRM O=C([O-])CNc1nc(NCc2ccc(Cl)cc2)cc(C(F)(F)F)n1 ZINC000328963458 553854347 /nfs/dbraw/zinc/85/43/47/553854347.db2.gz BOGVWHNMRIRQJT-UHFFFAOYSA-N -1 0 360.723 2.101 40 0 FEABRM O=C([O-])CN1C(=O)N/C(=C/c2ccc(OCc3ccc(F)cc3)cc2)C1=O ZINC000408597700 558687665 /nfs/dbraw/zinc/68/76/65/558687665.db2.gz VXULDVUUOAKRIB-CXUHLZMHSA-N -1 0 370.336 2.382 40 0 FEABRM O=C([O-])c1ccc(CN2CCO[C@](CO)(Cc3ccccc3F)C2)cc1 ZINC000585276221 570489054 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ZINC000225844444 548744906 /nfs/dbraw/zinc/74/49/06/548744906.db2.gz LYUGHCQKRVITOL-SNVBAGLBSA-N -1 0 354.457 2.153 40 0 FEABRM COc1cccc(N(C)C(=O)c2sc([N-]S(C)(=O)=O)nc2C)c1 ZINC000225876470 548745022 /nfs/dbraw/zinc/74/50/22/548745022.db2.gz GCFGXGAMZXRFBX-UHFFFAOYSA-N -1 0 355.441 2.108 40 0 FEABRM COC[C@@]1(C(=O)[O-])[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc(F)cc1 ZINC000242495366 548886717 /nfs/dbraw/zinc/88/67/17/548886717.db2.gz GDGCIHOTFGMORB-NUJGCVRESA-N -1 0 364.394 2.483 40 0 FEABRM O=C([O-])c1nn(-c2ccccc2)nc1N1CCN(c2ccccc2F)CC1 ZINC000256046708 549710762 /nfs/dbraw/zinc/71/07/62/549710762.db2.gz HPEAXSZXOWQEIJ-UHFFFAOYSA-N -1 0 367.384 2.431 40 0 FEABRM O=C(CC1(O)CCCCC1)N1CCC(c2cc(=O)n3[n-]ccc3n2)CC1 ZINC000257211113 549717574 /nfs/dbraw/zinc/71/75/74/549717574.db2.gz BXNSSWOSDQSRNQ-UHFFFAOYSA-N -1 0 358.442 2.226 40 0 FEABRM CS(=O)(=O)N1CC[C@@H](Cc2cccc(-c3cccc(C(=O)[O-])c3)n2)C1 ZINC000257308318 549726833 /nfs/dbraw/zinc/72/68/33/549726833.db2.gz TWHOKFXVVSNEJH-ZDUSSCGKSA-N -1 0 360.435 2.271 40 0 FEABRM CS(=O)(=O)N(c1ccc(F)cc1)[C@H](Cc1ccc(F)cc1)C(=O)[O-] ZINC000260677476 549729408 /nfs/dbraw/zinc/72/94/08/549729408.db2.gz GDJRBNPJPSRXKJ-OAHLLOKOSA-N -1 0 355.362 2.427 40 0 FEABRM O=C1CCN[C@@H](c2cc(Br)c([O-])c(Br)c2)N1 ZINC000408736845 558689175 /nfs/dbraw/zinc/68/91/75/558689175.db2.gz JCGKHUGOBONNNS-SNVBAGLBSA-N -1 0 350.010 2.025 40 0 FEABRM CC(C)(C)C(=O)N1CC[C@@H](CC(=O)[O-])[C@@H](Cc2nc3cc[nH]cc-3n2)C1 ZINC000514289647 560031895 /nfs/dbraw/zinc/03/18/95/560031895.db2.gz XTQCGXLERFMVDI-STQMWFEESA-N -1 0 358.442 2.486 40 0 biogenic,in-vitro FEABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cc(C)ccc2OC)cc1 ZINC000224858418 571003270 /nfs/dbraw/zinc/00/32/70/571003270.db2.gz KAVAYZARIGCTPU-UHFFFAOYSA-N -1 0 365.407 2.292 40 0 FEABRM COc1cc(CN=Nc2nnn[n-]2)cc(Br)c1OC(C)C ZINC000005644148 539415101 /nfs/dbraw/zinc/41/51/01/539415101.db2.gz WRUXIASXHOHACY-UHFFFAOYSA-N -1 0 355.196 2.204 40 0 FEABRM O=C([O-])[C@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)N1CCN(Cc2cccc(F)c2)CC1 ZINC000013320695 539586098 /nfs/dbraw/zinc/58/60/98/539586098.db2.gz XULZDKXICHYGDJ-MVJTYMMSSA-N -1 0 360.429 2.217 40 0 FEABRM CCc1onc(C)c1-c1cccc([C@H]2CN(C(=O)CCC(=O)[O-])CCO2)n1 ZINC000257215895 209966209 /nfs/dbraw/zinc/96/62/09/209966209.db2.gz CSBYUANRUDWLAK-MRXNPFEDSA-N -1 0 373.409 2.372 40 0 FEABRM O=C([O-])c1ccc(CN2C(=O)C(=O)c3cc(Br)ccc32)o1 ZINC000019966678 539671580 /nfs/dbraw/zinc/67/15/80/539671580.db2.gz MQJMRWBSMREXDE-UHFFFAOYSA-N -1 0 350.124 2.470 40 0 FEABRM CCc1ccc(CCOc2ccc(C[C@@]3(O)SC(=O)[N-]C3=O)cc2)nc1 ZINC000022061089 539691554 /nfs/dbraw/zinc/69/15/54/539691554.db2.gz HDKWBDGQTUQSTO-LJQANCHMSA-N -1 0 372.446 2.480 40 0 in-vitro FEABRM CCOc1ccccc1[N-]S(=O)(=O)c1nnc(NC(=O)C(C)C)s1 ZINC000225812316 209837551 /nfs/dbraw/zinc/83/75/51/209837551.db2.gz SCCSQTFICNMUHV-UHFFFAOYSA-N -1 0 370.456 2.332 40 0 FEABRM CCCCCNc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C(=O)[O-] ZINC000217635048 209658535 /nfs/dbraw/zinc/65/85/35/209658535.db2.gz DDIIHKYGHCSMPI-ZDUSSCGKSA-N -1 0 370.471 2.444 40 0 FEABRM COc1cc(NC(=O)c2ccco2)c(OC)cc1NC(=O)CCC(=O)[O-] ZINC000000881817 209380471 /nfs/dbraw/zinc/38/04/71/209380471.db2.gz LBHBCXMZFCPQRS-UHFFFAOYSA-N -1 0 362.338 2.352 40 0 FEABRM CCc1cc(=O)n2[n-]c([C@H]3CCCN3C(=O)c3cnn(CC)c3C)cc2n1 ZINC000012276540 207354116 /nfs/dbraw/zinc/35/41/16/207354116.db2.gz PHLDEJRFTITKCM-MRXNPFEDSA-N -1 0 368.441 2.499 40 0 FEABRM Cc1ccnn1CCC(=O)N1CCC[C@H]1c1cc2nc(C)c(C)c(=O)n2[n-]1 ZINC000012336968 207362283 /nfs/dbraw/zinc/36/22/83/207362283.db2.gz GVGFCHPCBHFPMR-INIZCTEOSA-N -1 0 368.441 2.310 40 0 FEABRM O=C([O-])[C@H]1[C@H]2C=C[C@H](CC2)[C@H]1C(=O)N1CCN(CCc2ccccc2)CC1 ZINC000035897761 208138227 /nfs/dbraw/zinc/13/82/27/208138227.db2.gz DNEIWPBFXZVYKF-WCIQWLHISA-N -1 0 368.477 2.286 40 0 FEABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccccc2OC(C)C)s1 ZINC000036182846 208148307 /nfs/dbraw/zinc/14/83/07/208148307.db2.gz XKYKUVFPXHFJQE-UHFFFAOYSA-N -1 0 356.429 2.085 40 0 FEABRM CC(=O)Nc1nnc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)s1 ZINC000036182861 208148570 /nfs/dbraw/zinc/14/85/70/208148570.db2.gz JOYAIZCWOPQTKL-UHFFFAOYSA-N -1 0 366.346 2.316 40 0 FEABRM O=C([O-])[C@@H]1CS[C@@H](C(=O)OCC2c3ccccc3-c3ccccc32)N1 ZINC000064219246 208611097 /nfs/dbraw/zinc/61/10/97/208611097.db2.gz BEQBUZLTZXPWID-IRXDYDNUSA-N -1 0 355.415 2.458 40 0 FEABRM COc1cccc(CCCNC(=O)c2ccccc2[N-]S(C)(=O)=O)c1 ZINC000066683723 208699155 /nfs/dbraw/zinc/69/91/55/208699155.db2.gz YIRWOEDKOZDZNN-UHFFFAOYSA-N -1 0 362.451 2.429 40 0 FEABRM O=C([O-])CCC(=O)NC[C@H]1Cn2c(-c3cccc(Cl)c3)cnc2CO1 ZINC000096269358 542997850 /nfs/dbraw/zinc/99/78/50/542997850.db2.gz VACLVQLCCTYGMD-ZDUSSCGKSA-N -1 0 363.801 2.083 40 0 biogenic,in-vitro FEABRM CCC[C@@H](C)NS(=O)(=O)c1ccc(NC[C@H]2CCCO2)c(C(=O)[O-])c1 ZINC000217659920 520667026 /nfs/dbraw/zinc/66/70/26/520667026.db2.gz JVVQFXFSFPVNFU-CHWSQXEVSA-N -1 0 370.471 2.443 40 0 FEABRM CCC[C@@H](C)Nc1ccc(S(=O)(=O)NC[C@@H]2CCCO2)cc1C(=O)[O-] ZINC000217635448 520669626 /nfs/dbraw/zinc/66/96/26/520669626.db2.gz JSPWQBFTYDAXFI-OLZOCXBDSA-N -1 0 370.471 2.443 40 0 FEABRM CCCCCNc1ccc(S(=O)(=O)N[C@@H](C)COC)cc1C(=O)[O-] ZINC000217667974 548681696 /nfs/dbraw/zinc/68/16/96/548681696.db2.gz HIXYVKBTWKPAHN-LBPRGKRZSA-N -1 0 358.460 2.300 40 0 FEABRM COC[C@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1NC1CCCC1 ZINC000217530246 548681765 /nfs/dbraw/zinc/68/17/65/548681765.db2.gz SEOSSTRBBVBOBF-NSHDSACASA-N -1 0 356.444 2.053 40 0 FEABRM CCC[C@@H](C)NS(=O)(=O)c1cc(C(=O)[O-])ccc1N[C@@H](C)COC ZINC000217528130 548681999 /nfs/dbraw/zinc/68/19/99/548681999.db2.gz CKLAFZOANOWPSB-NEPJUHHUSA-N -1 0 358.460 2.299 40 0 FEABRM CCOCCCNS(=O)(=O)c1ccc(N[C@@H](C)CC)c(C(=O)[O-])c1 ZINC000217640421 548682065 /nfs/dbraw/zinc/68/20/65/548682065.db2.gz QSTRPNDWMRNBJA-LBPRGKRZSA-N -1 0 358.460 2.300 40 0 FEABRM COc1ccc(NC(=O)COc2c(OC)cc(C(=O)[O-])cc2OC)cc1 ZINC000217733215 548683702 /nfs/dbraw/zinc/68/37/02/548683702.db2.gz HBVWWBGOVLRCHK-UHFFFAOYSA-N -1 0 361.350 2.428 40 0 FEABRM COc1ccc(N(CC(=O)[O-])S(=O)(=O)c2ccc(OC)c(C)c2)cc1 ZINC000224637670 548728548 /nfs/dbraw/zinc/72/85/48/548728548.db2.gz LIHRWJYMMBQHFO-UHFFFAOYSA-N -1 0 365.407 2.292 40 0 FEABRM COc1ccc(S(=O)(=O)N(CC(=O)[O-])c2cccc(F)c2)cc1F ZINC000225109572 548731545 /nfs/dbraw/zinc/73/15/45/548731545.db2.gz JSTQLKJXJYTJTR-UHFFFAOYSA-N -1 0 357.334 2.253 40 0 FEABRM CCn1c2ccc([N-]S(=O)(=O)c3c(C)noc3C)cc2sc1=O ZINC000225125137 548731667 /nfs/dbraw/zinc/73/16/67/548731667.db2.gz RNTQOKUYCCGOQX-UHFFFAOYSA-N -1 0 353.425 2.489 40 0 FEABRM CC(=O)N[C@]1(C)C[C@@H](c2ccccc2C(=O)[O-])O[C@H]2[C@H](O)C(C)=CC[C@H]21 ZINC000257252218 549722052 /nfs/dbraw/zinc/72/20/52/549722052.db2.gz JTYZPPBBPHQRQB-KWXDATOUSA-N -1 0 359.422 2.437 40 0 FEABRM Cc1ccc(S(=O)(=O)N(C)[C@H](Cc2ccc(F)cc2)C(=O)[O-])cc1 ZINC000260679656 549729678 /nfs/dbraw/zinc/72/96/78/549729678.db2.gz UYHLDAYCHLWWID-MRXNPFEDSA-N -1 0 351.399 2.451 40 0 FEABRM C[C@@H]1CN(S(=O)(=O)c2ccc3c(c2)CC(C)(C)O3)CC[C@H]1C(=O)[O-] ZINC000277065045 550627801 /nfs/dbraw/zinc/62/78/01/550627801.db2.gz IFLLDWJDOLRMRG-BXUZGUMPSA-N -1 0 353.440 2.131 40 0 FEABRM Cc1cc(C)nc(-n2[n-]c3[nH]c(-c4ccc(F)cc4)cc(=O)c3c2=O)n1 ZINC000005452436 539410722 /nfs/dbraw/zinc/41/07/22/539410722.db2.gz XMQYJNRXBHRYIB-UHFFFAOYSA-N -1 0 351.341 2.220 40 0 FEABRM O=C([O-])CSc1nnc(Cn2nnc3ccccc32)n1-c1ccccc1 ZINC000005595460 539412672 /nfs/dbraw/zinc/41/26/72/539412672.db2.gz ZMOVXGJMUVPNOA-UHFFFAOYSA-N -1 0 366.406 2.237 40 0 FEABRM COc1ccc(Cl)cc1C(=O)NC(=S)[N-]n1c(C)nnc1SC ZINC000006223742 539424132 /nfs/dbraw/zinc/42/41/32/539424132.db2.gz DQVWOQCIUHGOJT-UHFFFAOYSA-N -1 0 371.875 2.229 40 0 FEABRM O=C([O-])c1ccc(NC(=O)N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)cc1 ZINC000006473466 539428614 /nfs/dbraw/zinc/42/86/14/539428614.db2.gz ANCRUIZRJBSARJ-GXTWGEPZSA-N -1 0 353.378 2.198 40 0 FEABRM CCCCN(C)C(=O)c1cnc([N-]S(=O)(=O)c2ccc(C)cc2)nc1 ZINC000006553200 539430587 /nfs/dbraw/zinc/43/05/87/539430587.db2.gz CIGZKNLXOXACCZ-UHFFFAOYSA-N -1 0 362.455 2.458 40 0 FEABRM Cc1cc([C@H]2Cc3ccccc3C(=O)O2)ccc1OCC(=O)NCC(=O)[O-] ZINC000256028162 209952788 /nfs/dbraw/zinc/95/27/88/209952788.db2.gz XEAWSFFZGHKIKE-QGZVFWFLSA-N -1 0 369.373 2.029 40 0 FEABRM O=C([O-])[C@@H]1CS[C@@H](CC(=O)Nc2cc(Cl)ccc2Cl)C(=O)N1 ZINC000020635173 539676494 /nfs/dbraw/zinc/67/64/94/539676494.db2.gz LEGIZPRHPGEKRY-UWVGGRQHSA-N -1 0 363.222 2.007 40 0 FEABRM O=C([O-])[C@@H]1[C@@H]2C=C[C@@H](CC2)[C@@H]1C(=O)Nc1ccc(Cn2cncn2)cc1 ZINC000225775605 209835503 /nfs/dbraw/zinc/83/55/03/209835503.db2.gz CQOMPMHRBZRFRW-HDEZJCGLSA-N -1 0 352.394 2.178 40 0 FEABRM C[C@@H](O)CCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)[O-])C(=O)C[C@@H]1O ZINC000027640355 539812724 /nfs/dbraw/zinc/81/27/24/539812724.db2.gz WTJYDBMHYPQFNJ-GDCLHUEGSA-N -1 0 368.470 2.222 40 0 in-vitro FEABRM COC[C@]1(C(=O)[O-])[C@@H](c2ccc(F)cc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218539012 209667249 /nfs/dbraw/zinc/66/72/49/209667249.db2.gz GDGCIHOTFGMORB-BQFCYCMXSA-N -1 0 364.394 2.483 40 0 FEABRM COC[C@@H](C)Nc1ccc(C(=O)[O-])cc1S(=O)(=O)NCCC(C)C ZINC000217521358 209657423 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2.171 40 0 FEABRM NC(=O)c1ccccc1[N-]S(=O)(=O)c1ccc(Br)s1 ZINC000007056151 207185620 /nfs/dbraw/zinc/18/56/20/207185620.db2.gz IWSGPLBOLQDHOH-UHFFFAOYSA-N -1 0 361.242 2.410 40 0 FEABRM CCc1c(C)nc2cc([C@@H]3CCCCN3C(=O)[C@H]3CCOC3)[n-]n2c1=O ZINC000012161808 207344669 /nfs/dbraw/zinc/34/46/69/207344669.db2.gz VJYMLSSVDYGGDF-BBRMVZONSA-N -1 0 358.442 2.396 40 0 FEABRM CCc1cc(=O)n2[n-]c([C@H]3CCCN3C(=O)c3cn(C)nc3C)cc2n1 ZINC000012276532 207354102 /nfs/dbraw/zinc/35/41/02/207354102.db2.gz KJIIBOWLBAVHKL-OAHLLOKOSA-N -1 0 354.414 2.017 40 0 FEABRM C[C@@H](O)CCC[C@@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000027640360 207936437 /nfs/dbraw/zinc/93/64/37/207936437.db2.gz WTJYDBMHYPQFNJ-JDIRIWFDSA-N -1 0 368.470 2.222 40 0 in-vitro FEABRM CC(=O)O[C@H]1[C@@H](O)[C@](C)(O)[C@@H](/C=C/C(=O)[O-])[C@@]2(C)CCCC(C)(C)[C@@H]12 ZINC000072320310 208185886 /nfs/dbraw/zinc/18/58/86/208185886.db2.gz OZESVNMBZAEFCX-ANKCKNSLSA-N -1 0 354.443 2.133 40 0 biogenic,in-vitro FEABRM 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C[C@H](O)CCC[C@H](O)CC[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-] ZINC000064857930 221155023 /nfs/dbraw/zinc/15/50/23/221155023.db2.gz ZMWWFDMBQLWCBL-RXHLBMLASA-N -1 0 370.486 2.446 40 0 in-vitro FEABRM CC(=O)N1CCN(c2c(Cl)cccc2[C@H]2C[C@@H](C(=O)[O-])CC2=O)CC1 ZINC000057328072 132376215 /nfs/dbraw/zinc/37/62/15/132376215.db2.gz OGIBCCFIJGKECM-TZMCWYRMSA-N -1 0 364.829 2.156 40 0 FEABRM C[C@@H](NC(=O)c1cnccn1)c1onc(-c2ccc(F)cc2)c1C(=O)[O-] ZINC000096296974 222112064 /nfs/dbraw/zinc/11/20/64/222112064.db2.gz VZBIOIDZXNHZKA-SECBINFHSA-N -1 0 356.313 2.460 40 0 biogenic,in-vitro FEABRM C[C@@H](NC(=O)c1cnccn1)c1c(-c2ccc(F)cc2)noc1C(=O)[O-] ZINC000096296862 222112321 /nfs/dbraw/zinc/11/23/21/222112321.db2.gz WWPTWUFQFLVXKR-SECBINFHSA-N -1 0 356.313 2.460 40 0 biogenic,in-vitro FEABRM O=C([O-])[C@@H]1CCCN(S(=O)(=O)c2ccc(Br)cc2F)C1 ZINC000161791898 327009497 /nfs/dbraw/zinc/00/94/97/327009497.db2.gz COQIIUXZHWTQGT-MRVPVSSYSA-N -1 0 366.208 2.074 40 0 FEABRM 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356.466 2.120 40 0 FEABRM Cc1ccc(CN2CCN(C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C(=O)[O-])CC2)cc1 ZINC000006725597 539435022 /nfs/dbraw/zinc/43/50/22/539435022.db2.gz JUGLFZZRRPEIIX-HCXYKTFWSA-N -1 0 356.466 2.386 40 0 FEABRM COC(=O)c1cccc(COC(=O)c2ccc(S(=O)(=O)[O-])cc2)c1 ZINC000008040504 539475382 /nfs/dbraw/zinc/47/53/82/539475382.db2.gz NNUAKMVLNPKEIW-UHFFFAOYSA-N -1 0 350.348 2.077 40 0 FEABRM Cc1nc2cc([C@H]3CCCCN3C(=O)c3ccn(C)n3)[n-]n2c(=O)c1C ZINC000012161597 539547732 /nfs/dbraw/zinc/54/77/32/539547732.db2.gz CHFJQIOGWVNZQC-OAHLLOKOSA-N -1 0 354.414 2.153 40 0 FEABRM COc1ccc(C)cc1S(=O)(=O)[N-]c1nc(C)c(C(=O)N(C)C)s1 ZINC000041573769 540025308 /nfs/dbraw/zinc/02/53/08/540025308.db2.gz INLVXWZQLDNMCN-UHFFFAOYSA-N -1 0 369.468 2.271 40 0 FEABRM COC(=O)COc1ccc(S(=O)(=O)[N-]c2ccccc2OC)cc1 ZINC000055546961 540657997 /nfs/dbraw/zinc/65/79/97/540657997.db2.gz OESLPHCJILKSLO-UHFFFAOYSA-N -1 0 351.380 2.048 40 0 FEABRM 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