smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name [O-]c1ccc(Br)cc1C(=S)NCc1ccc(Cl)c(Cl)c1 ZINC000058591403 205175939 /nfs/dbraw/zinc/17/59/39/205175939.db2.gz FNKKRGWAECIFBZ-UHFFFAOYSA-N -1 3 391.117 4.927 1 0 GJAFHM COc1cc(C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\[C@@H](O)[C@@H]2C(C)C)ccc1[O-] ZINC000015254218 210155006 /nfs/dbraw/zinc/15/50/06/210155006.db2.gz OLJDCWYDXLXFJK-QNVKQDDRSA-N -1 3 388.504 4.636 1 0 GJAFHM COc1c2occc2c(OCc2ccc(OC(F)(F)F)cc2)c(C(C)=O)c1[O-] ZINC000013682325 210080133 /nfs/dbraw/zinc/08/01/33/210080133.db2.gz MHICXVXOFCMXEU-UHFFFAOYSA-N -1 3 396.317 4.827 1 0 GJAFHM COc1c2ccoc2c(OCc2ccc(C(F)(F)F)cc2)c([O-])c1C(C)=O ZINC000013682366 210080173 /nfs/dbraw/zinc/08/01/73/210080173.db2.gz LDCOBKWLMGCJMJ-UHFFFAOYSA-N -1 3 380.318 4.947 1 0 GJAFHM CCCc1cc(OC)c(C[C@@H]2c3cc([O-])c(Cl)cc3CCN2C)cc1OC ZINC000000598818 209250199 /nfs/dbraw/zinc/25/01/99/209250199.db2.gz MGBDPWBQYMLBMQ-LJQANCHMSA-N -1 3 389.923 4.787 1 0 GJAFHM COc1cc(C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C\[C@H](O)[C@@H]2C(C)C)ccc1[O-] ZINC000036025409 205002380 /nfs/dbraw/zinc/00/23/80/205002380.db2.gz OLJDCWYDXLXFJK-LFHVJBNUSA-N -1 3 388.504 4.636 1 0 GJAFHM O=C1[N-]C(=O)c2c1c1c(cc2-c2cc(Cl)ccc2Cl)[nH]c2ccc(O)cc21 ZINC000036161269 205008616 /nfs/dbraw/zinc/00/86/16/205008616.db2.gz RMIJMHWLOORNFC-UHFFFAOYSA-N -1 3 397.217 4.884 1 0 GJAFHM [O-]c1csc(N2N=C(c3ccc(Cl)c(Cl)c3)C[C@H]2c2cccs2)n1 ZINC000084669383 205397789 /nfs/dbraw/zinc/39/77/89/205397789.db2.gz XIGFRXVOTOLUQJ-ZDUSSCGKSA-N -1 3 396.324 4.835 1 0 GJAFHM O=c1[n-]c(=S)[nH]c(-c2ccccc2F)c1Cc1c(O)ccc2ccccc21 ZINC000045498789 205097826 /nfs/dbraw/zinc/09/78/26/205097826.db2.gz SMYWEQGDRLSZQL-UHFFFAOYSA-N -1 3 378.428 4.688 1 0 GJAFHM Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1Cc1nnn[n-]1 ZINC000073195939 205354856 /nfs/dbraw/zinc/35/48/56/205354856.db2.gz IHWBEKKAAGZHBT-UHFFFAOYSA-N -1 3 390.299 4.969 1 0 GJAFHM Cc1c(Sc2ccc(Cl)cc2)c2cc(Cl)ccc2n1Cc1nn[n-]n1 ZINC000073195939 205354860 /nfs/dbraw/zinc/35/48/60/205354860.db2.gz IHWBEKKAAGZHBT-UHFFFAOYSA-N -1 3 390.299 4.969 1 0 GJAFHM CC(=O)c1c(=O)c2c(F)ccc(F)c2[n-]c1Nc1ccc(Br)cc1 ZINC000084604470 211171267 /nfs/dbraw/zinc/17/12/67/211171267.db2.gz SUTJPWOSTKUUQO-UHFFFAOYSA-N -1 3 393.187 4.515 1 0 GJAFHM O=S(=O)([N-]c1ccc2nc3cc[nH]cc-3c2c1)c1cc(Cl)ccc1Cl ZINC000064540012 222073012 /nfs/dbraw/zinc/07/30/12/222073012.db2.gz GNBLNZSDDZEPRS-UHFFFAOYSA-N -1 3 392.267 4.824 1 0 GJAFHM Cc1ccc(C2=NN(c3nc([O-])cs3)[C@H](c3cccc4ccccc43)C2)cc1 ZINC000169336260 205828850 /nfs/dbraw/zinc/82/88/50/205828850.db2.gz TYVIXJVZGLOQNA-NRFANRHFSA-N -1 3 385.492 4.929 1 0 GJAFHM O=c1oc(Cc2c[nH]c3ccccc23)c([O-])n1Cc1cc(Cl)cc(Cl)c1 ZINC000013740663 210088089 /nfs/dbraw/zinc/08/80/89/210088089.db2.gz DFHHBLPOXVRUDS-QGZVFWFLSA-N -1 3 389.238 4.565 1 0 GJAFHM C[C@H]1CC[C@H](C)N1Cc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2 ZINC000066259180 211002223 /nfs/dbraw/zinc/00/22/23/211002223.db2.gz KKFMRZKIVBGQGT-XQJJYNOISA-N -1 3 389.801 4.504 1 0 GJAFHM Cn1c2ccccc2n(CC(=O)c2cc(C(C)(C)C)c([O-])c(C(C)(C)C)c2)c1=O ZINC000026734185 210503444 /nfs/dbraw/zinc/50/34/44/210503444.db2.gz WDQYPWJVBPTGDU-UHFFFAOYSA-N -1 3 394.515 4.524 1 0 GJAFHM COc1c(C)c([C@H](OC)[C@@H](C)O)c2[nH]c3ccc(CC=C(C)C)cc3c2c1[O-] ZINC000003645708 560189138 /nfs/dbraw/zinc/18/91/38/560189138.db2.gz MOHYRIVKJGNOOE-QKFKETGDSA-N -1 3 383.488 4.921 1 0 in-vitro GJAFHM COc1cc([O-])c2c3c1-c1c(O)cccc1[C@H]1Oc4ccccc4[C@@H](CC2=O)[C@H]31 ZINC000095913991 291141599 /nfs/dbraw/zinc/14/15/99/291141599.db2.gz ZVFNSNHXUYAPTP-VOIJHOPGSA-N -1 3 386.403 4.674 1 0 biogenic,in-vitro GJAFHM COc1cc(-c2nnc(SCc3ccc(Br)cc3)o2)ccc1[O-] ZINC000084690095 211174268 /nfs/dbraw/zinc/17/42/68/211174268.db2.gz AQPFUUFCOAWULJ-UHFFFAOYSA-N -1 3 393.262 4.506 1 0 GJAFHM O=c1[n-]c(-c2ccc(F)cc2Cl)nc2c3cc(Br)ccc3oc21 ZINC000084713223 211173905 /nfs/dbraw/zinc/17/39/05/211173905.db2.gz PDRYKKBDIUESOF-UHFFFAOYSA-N -1 3 393.599 4.891 1 0 GJAFHM CN1CCc2cc(Cl)c([O-])cc2[C@H]2c3cccc(Br)c3CC[C@@H]21 ZINC000045371998 205095986 /nfs/dbraw/zinc/09/59/86/205095986.db2.gz BXQUKLOIAUHWPJ-PKOBYXMFSA-N -1 3 392.724 4.743 1 0 GJAFHM O=C(c1ccn(-c2cc(F)c([O-])c(F)c2)c1)c1ccc(Br)cc1F ZINC000095593250 211281232 /nfs/dbraw/zinc/28/12/32/211281232.db2.gz HUUMNYIWWAQWQR-UHFFFAOYSA-N -1 3 396.162 4.594 1 0 GJAFHM COc1cc([O-])c2c3c1-c1c(O)cccc1[C@@H]1Oc4ccccc4[C@@H](CC2=O)[C@@H]31 ZINC000014617071 209192519 /nfs/dbraw/zinc/19/25/19/209192519.db2.gz ZVFNSNHXUYAPTP-VVTWNTARSA-N -1 3 386.403 4.674 1 0 in-vivo GJAFHM O=C([O-])[C@@]1(F)CCCN([C@@H]2CC[C@@]3(C2)Cc2ccccc2Cc2ccccc23)C1 ZINC000064454115 205189991 /nfs/dbraw/zinc/18/99/91/205189991.db2.gz UOSUQZZICNGJPM-IEZKXTBUSA-N -1 3 393.502 4.513 1 0 GJAFHM Cc1cc(/C=C/c2cccc(C(=O)[O-])c2)cc(Cl)c1OC[C@@H]1CCCN1C ZINC000084733672 205399352 /nfs/dbraw/zinc/39/93/52/205399352.db2.gz CHRCXLGMYBNLOH-SGQUHAKNSA-N -1 3 385.891 4.990 1 0 GJAFHM COc1c(C)c([C@@H](OC)[C@H](C)O)c2[nH]c3ccc(CC=C(C)C)cc3c2c1[O-] ZINC000003645713 560189150 /nfs/dbraw/zinc/18/91/50/560189150.db2.gz MOHYRIVKJGNOOE-PSLXWICFSA-N -1 3 383.488 4.921 1 0 in-vitro GJAFHM [O-]c1ccc(-c2cn(-c3ccc(O)cc3)c(-c3ccc(O)cc3)n2)c(Cl)c1 ZINC000013674391 210078506 /nfs/dbraw/zinc/07/85/06/210078506.db2.gz VIMDFWOMPNGDMF-UHFFFAOYSA-N -1 3 378.815 4.977 1 0 GJAFHM CCc1c(C)nc(OC)c2c1[C@@H](c1cc(C)cc(C)c1)O[C@@](O)(C(C)(C)C)[N-]2 ZINC000005847305 204153765 /nfs/dbraw/zinc/15/37/65/204153765.db2.gz QGDDQFVRRMNWMY-OFNKIYASSA-N -1 3 384.520 4.802 1 0 GJAFHM Nc1ccc(-c2ccc(Oc3cncc4sc(-c5nnn[n-]5)cc43)cc2)cc1 ZINC000040949378 205075128 /nfs/dbraw/zinc/07/51/28/205075128.db2.gz GIGAGIKYXUSDHJ-UHFFFAOYSA-N -1 3 386.440 4.518 1 0 GJAFHM [O-]c1csc(N2N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]2c2cccs2)n1 ZINC000084669384 205397629 /nfs/dbraw/zinc/39/76/29/205397629.db2.gz XIGFRXVOTOLUQJ-CYBMUJFWSA-N -1 3 396.324 4.835 1 0 GJAFHM COc1ccc([C@@H]2CC(=O)C3=C(C2)[N-]c2ccc(Cl)cc2S3(=O)=O)cc1 ZINC000100796324 211391861 /nfs/dbraw/zinc/39/18/61/211391861.db2.gz MOOSTAQKGPOBQJ-LBPRGKRZSA-N -1 3 389.860 4.556 1 0 GJAFHM COc1ccc([C@@H]2CC([O-])=C3C(=Nc4ccc(Cl)cc4S3(=O)=O)C2)cc1 ZINC000100796324 211391866 /nfs/dbraw/zinc/39/18/66/211391866.db2.gz MOOSTAQKGPOBQJ-LBPRGKRZSA-N -1 3 389.860 4.556 1 0 GJAFHM O=c1cc(-c2ccccc2)oc2c1c([O-])cc(N1CCOCC1)c2-c1ccccc1 ZINC000101571466 136189725 /nfs/dbraw/zinc/18/97/25/136189725.db2.gz CXILKGKCFULRQK-UHFFFAOYSA-N -1 3 399.446 4.669 1 0 GJAFHM COc1cc(C)cc2ccc(-c3ccc4c(c3OC)[C@@H](C)N[C@H](C)[C@@H]4O)c([O-])c21 ZINC000085647809 291141181 /nfs/dbraw/zinc/14/11/81/291141181.db2.gz ZOHFADSZDMVMQC-SOHPYSCWSA-N -1 3 393.483 4.624 1 0 biogenic,in-vitro GJAFHM COc1ccc(-c2c3c([nH]c4nc(=S)[n-]c(=S)c2-4)CCCC3)cc1OC ZINC000006411765 204177152 /nfs/dbraw/zinc/17/71/52/204177152.db2.gz ILCBMRHTPKAOIZ-UHFFFAOYSA-N -1 3 385.514 4.913 1 0 GJAFHM O=c1[n-]nc(Cc2ccc(Cl)c(Oc3cccc(Br)c3)c2)s1 ZINC000040878216 205074175 /nfs/dbraw/zinc/07/41/75/205074175.db2.gz QNHJLCZOJMIVDT-UHFFFAOYSA-N -1 3 397.681 4.630 1 0 GJAFHM COc1cc(C(=O)O[C@@H]2C/C=C(/C)CCCC(C)(C)[C@@H](O)/C=C/2C)ccc1[O-] ZINC000014441610 221310730 /nfs/dbraw/zinc/31/07/30/221310730.db2.gz VCQQSPUHIVJOLT-RZQFJIBVSA-N -1 3 388.504 4.780 1 0 GJAFHM COc1c(/C=C/C(C)(C)OC)ccc2c1C(=O)OCc1cc(C)cc([O-])c1O2 ZINC000001484081 209330835 /nfs/dbraw/zinc/33/08/35/209330835.db2.gz JZRZUVUPQOWUMF-CMDGGOBGSA-N -1 3 384.428 4.610 1 0 GJAFHM O=C1[N-]C(=O)C(=Cc2cc(F)ccc2OCc2ccc(C(F)(F)F)cc2)S1 ZINC000045319767 205094485 /nfs/dbraw/zinc/09/44/85/205094485.db2.gz DAENPSRIWBYLLN-NVNXTCNLSA-N -1 3 397.349 4.747 1 0 GJAFHM c1ccc2c(c1)ncnc2SCc1ccc(-c2ccc(-c3nnn[n-]3)cc2)cc1 ZINC000095604676 211282233 /nfs/dbraw/zinc/28/22/33/211282233.db2.gz FFVGBEHBEKCRNZ-UHFFFAOYSA-N -1 3 396.479 4.769 1 0 GJAFHM c1ccc2c(c1)ncnc2SCc1ccc(-c2ccc(-c3nn[n-]n3)cc2)cc1 ZINC000095604676 211282237 /nfs/dbraw/zinc/28/22/37/211282237.db2.gz FFVGBEHBEKCRNZ-UHFFFAOYSA-N -1 3 396.479 4.769 1 0 GJAFHM O=[S@@](Cc1nccc(Oc2ccccc2)c1Cl)c1nc2cscc2[n-]1 ZINC000013448657 210061829 /nfs/dbraw/zinc/06/18/29/210061829.db2.gz WQSFFIUNHUNRCQ-RUZDIDTESA-N -1 3 389.889 4.773 1 0 GJAFHM CC(C)(C)c1cc(C(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc(C(C)(C)C)c1[O-] ZINC000005950608 204158484 /nfs/dbraw/zinc/15/84/84/204158484.db2.gz MHFQEJGIVNJHKK-IBGZPJMESA-N -1 3 380.484 4.952 1 0 GJAFHM C[C@@H]1CC[C@@H](C)N1Cc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2 ZINC000066259181 211001772 /nfs/dbraw/zinc/00/17/72/211001772.db2.gz KKFMRZKIVBGQGT-XIZWVBILSA-N -1 3 389.801 4.504 1 0 GJAFHM COc1cc(C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C/[C@@H](O)[C@@H]2C(C)C)ccc1[O-] ZINC000064732145 222078933 /nfs/dbraw/zinc/07/89/33/222078933.db2.gz OLJDCWYDXLXFJK-JYDMFUBUSA-N -1 3 388.504 4.636 1 0 GJAFHM COc1c2occc2c(OCc2ccc(C(F)(F)F)cc2)c(C(C)=O)c1[O-] ZINC000013682306 210080191 /nfs/dbraw/zinc/08/01/91/210080191.db2.gz TXZCADNPYSRWIN-UHFFFAOYSA-N -1 3 380.318 4.947 1 0 GJAFHM CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(-c2nnn[n-]2)cn1 ZINC000058584095 205177212 /nfs/dbraw/zinc/17/72/12/205177212.db2.gz LAVVEKRPDLBLLX-UHFFFAOYSA-N -1 3 376.508 4.769 1 0 GJAFHM CCN(c1ccc2c(c1)C(C)(C)CCC2(C)C)c1ccc(-c2nn[n-]n2)cn1 ZINC000058584095 205177218 /nfs/dbraw/zinc/17/72/18/205177218.db2.gz LAVVEKRPDLBLLX-UHFFFAOYSA-N -1 3 376.508 4.769 1 0 GJAFHM COc1ccc(-c2[nH]c(=S)[n-]c(=O)c2Cc2c(O)ccc3ccccc32)cc1 ZINC000040950473 205075672 /nfs/dbraw/zinc/07/56/72/205075672.db2.gz BGNATIQMUNVIKS-UHFFFAOYSA-N -1 3 390.464 4.558 1 0 GJAFHM CCCCCc1ccc(-c2cn(-c3ccc([O-])c(C(=O)NCCC)c3)nn2)cc1 ZINC000071316656 222180714 /nfs/dbraw/zinc/18/07/14/222180714.db2.gz ZXTOBBHAUUZSBX-UHFFFAOYSA-N -1 3 392.503 4.512 1 0 GJAFHM COc1cc(C)cc2cc(C)c(-c3c(O)cc4c(c3OC)C=N[C@@H](C)C4)c([O-])c21 ZINC000095486023 291141240 /nfs/dbraw/zinc/14/12/40/291141240.db2.gz FQNCOMCESLWXJZ-AWEZNQCLSA-N -1 3 391.467 4.916 1 0 biogenic,in-vitro GJAFHM O=C1[N-]C(=O)C(=Cc2ccc(Oc3cccc4c3CCCC4=O)c(Cl)c2)S1 ZINC000096282289 211330240 /nfs/dbraw/zinc/33/02/40/211330240.db2.gz IRIMFVOMHJJFRA-ZDLGFXPLSA-N -1 3 399.855 4.975 1 0 GJAFHM Cc1ccc(C2=NN(c3nc([O-])cs3)[C@@H](c3cccc(Cl)c3)C2)cc1C ZINC000095580602 211279165 /nfs/dbraw/zinc/27/91/65/211279165.db2.gz GTCMDSWLEXHQFN-GOSISDBHSA-N -1 3 383.904 4.737 1 0 GJAFHM [O-]c1csc(N2N=C(c3ccc(Cl)c(Cl)c3)C[C@@H]2c2ccccc2)n1 ZINC000095577837 211278678 /nfs/dbraw/zinc/27/86/78/211278678.db2.gz AKJVOVLHKQMZDX-MRXNPFEDSA-N -1 3 390.295 4.774 1 0 GJAFHM [O-]c1csc(N2N=C(c3ccc(Cl)c(Cl)c3)C[C@H]2c2ccccc2)n1 ZINC000095577836 211279133 /nfs/dbraw/zinc/27/91/33/211279133.db2.gz AKJVOVLHKQMZDX-INIZCTEOSA-N -1 3 390.295 4.774 1 0 GJAFHM COc1c(C)c([C@@H](OC)[C@@H](C)O)c2[nH]c3ccc(CC=C(C)C)cc3c2c1[O-] ZINC000003645710 560189110 /nfs/dbraw/zinc/18/91/10/560189110.db2.gz MOHYRIVKJGNOOE-FATZIPQQSA-N -1 3 383.488 4.921 1 0 in-vitro GJAFHM CCCCOC(=O)CCc1ccc(Oc2cc(/C=C/C(=O)OC)ccc2[O-])cc1 ZINC000013383423 291140802 /nfs/dbraw/zinc/14/08/02/291140802.db2.gz ILICYNOMBXDZTR-UKTHLTGXSA-N -1 3 398.455 4.647 1 0 biogenic,in-vitro GJAFHM Cc1ccc(C2=NN(c3nc([O-])cs3)[C@@H](c3ccccc3Cl)C2)cc1C ZINC000095572601 208234112 /nfs/dbraw/zinc/23/41/12/208234112.db2.gz JMNWKILWCRGRGO-GOSISDBHSA-N -1 3 383.904 4.737 1 0 GJAFHM CCC(CC)CN1C(=O)S/C(=C\c2cc(C(F)(F)F)c([O-])cc2O)C1=O ZINC000084671604 208096085 /nfs/dbraw/zinc/09/60/85/208096085.db2.gz CFVLUVXUPFTNKZ-NSIKDUERSA-N -1 3 389.395 4.589 1 0 GJAFHM COCCOc1cc2nccc(Nc3cc([O-])c(Cl)cc3F)c2cc1OC ZINC000003834194 581096635 /nfs/dbraw/zinc/09/66/35/581096635.db2.gz QGRWLEOULVUBBC-UHFFFAOYSA-N -1 3 392.814 4.510 1 0 GJAFHM Cc1ccc(C2=NN(c3nc([O-])cs3)[C@H](c3ccccc3Cl)C2)cc1C ZINC000095572600 208234717 /nfs/dbraw/zinc/23/47/17/208234717.db2.gz JMNWKILWCRGRGO-SFHVURJKSA-N -1 3 383.904 4.737 1 0 GJAFHM O=C(c1ccc([O-])cc1)N1CCc2c3ccccc3n(Cc3ccccc3)c2C1 ZINC000014946232 221318702 /nfs/dbraw/zinc/31/87/02/221318702.db2.gz QDFMACRGINWYFW-UHFFFAOYSA-N -1 3 382.463 4.594 1 0 GJAFHM O=C1C[C@H](c2ccc(C(F)(F)F)cc2)Cc2[n-]c3ccc(F)cc3c(=O)c21 ZINC000027087465 207322998 /nfs/dbraw/zinc/32/29/98/207322998.db2.gz MTAUAWKHMHWPLS-LLVKDONJSA-N -1 3 375.321 4.599 1 0 GJAFHM O=C(NC12CC3CC(CC(C3)C1)C2)c1c[n-]c2c(-c3ccccc3)cccc2c1=O ZINC000072107443 222205329 /nfs/dbraw/zinc/20/53/29/222205329.db2.gz KLLYZIMCEWAWBM-UHFFFAOYSA-N -1 3 398.506 4.894 1 0 GJAFHM COc1cccc2cc(C)c(-c3c(O)cc4c(c3OC)C(C)=N[C@@H](C)C4)c([O-])c21 ZINC000013359356 291141206 /nfs/dbraw/zinc/14/12/06/291141206.db2.gz RNIXEBRWBVAKGH-ZDUSSCGKSA-N -1 3 391.467 4.997 1 0 biogenic,in-vitro GJAFHM Cc1cccc([O-])c1N1C(=O)NCc2nc(Sc3ccc(F)cc3)ccc21 ZINC000027321329 207324141 /nfs/dbraw/zinc/32/41/41/207324141.db2.gz WGYQEXWZIXQLSE-UHFFFAOYSA-N -1 3 381.432 4.747 1 0 GJAFHM CC(C)(C)c1cc(C(=O)[C@H]2Cc3ccccc3C(=O)O2)cc(C(C)(C)C)c1[O-] ZINC000001657996 206388364 /nfs/dbraw/zinc/38/83/64/206388364.db2.gz MHFQEJGIVNJHKK-LJQANCHMSA-N -1 3 380.484 4.952 1 0 GJAFHM COc1cc(C(=O)O[C@H]2C/C(C)=C\CC/C(C)=C\[C@H](O)[C@@H]2C(C)C)ccc1[O-] ZINC000015254223 207049712 /nfs/dbraw/zinc/04/97/12/207049712.db2.gz OLJDCWYDXLXFJK-KVJUXVSCSA-N -1 3 388.504 4.636 1 0 GJAFHM O=C(c1cccn1-c1cc(F)c([O-])c(F)c1)c1ccc(Br)cc1F ZINC000095593504 208237607 /nfs/dbraw/zinc/23/76/07/208237607.db2.gz JDOHUKWVYXYFDH-UHFFFAOYSA-N -1 3 396.162 4.594 1 0 GJAFHM O=c1c(O)c([O-])c(O)c(-c2cc3ccccc3o2)cc1-c1cc2ccccc2o1 ZINC000013775904 221288472 /nfs/dbraw/zinc/28/84/72/221288472.db2.gz BOTPLRDQNPXHQL-UHFFFAOYSA-N -1 3 386.359 4.990 1 0 GJAFHM O=c1[n-]c(=S)[nH]c(CCc2ccccc2)c1Cc1c(O)ccc2ccccc21 ZINC000072171740 222216798 /nfs/dbraw/zinc/21/67/98/222216798.db2.gz GXOXXSFCYUXJNV-UHFFFAOYSA-N -1 3 388.492 4.667 1 0 GJAFHM COc1c(C)c([C@H](OC)[C@H](C)O)c2[nH]c3ccc(CC=C(C)C)cc3c2c1[O-] ZINC000003645711 560189113 /nfs/dbraw/zinc/18/91/13/560189113.db2.gz MOHYRIVKJGNOOE-LFVRLGFBSA-N -1 3 383.488 4.921 1 0 in-vitro GJAFHM CCOP(=O)(OCC)[C@@H](CCN([O-])C=O)c1ccc(Cl)c(Cl)c1 ZINC000035049458 207481687 /nfs/dbraw/zinc/48/16/87/207481687.db2.gz BFXYWUOEXNZNLO-AWEZNQCLSA-N -1 3 384.196 4.538 1 0 GJAFHM O=C1c2c([O-])cccc2Cc2ccc(Cc3ccc(C(F)(F)F)cc3)c(O)c21 ZINC000013736907 221286333 /nfs/dbraw/zinc/28/63/33/221286333.db2.gz MDWDRBVCMWUESE-UHFFFAOYSA-N -1 3 384.353 4.843 1 0 GJAFHM CC(C)CCc1cc(C2=NS(=O)(=O)c3ccccc3N2)c([O-])c2ccccc12 ZINC000043071199 221946821 /nfs/dbraw/zinc/94/68/21/221946821.db2.gz UDGHNMOTKVHQDB-UHFFFAOYSA-N -1 3 394.496 4.695 1 0 GJAFHM C[C@](c1c[nH]c2c1cccc2[N-]S(C)(=O)=O)(c1ccc(F)cc1F)C1CC1 ZINC000028824240 581094627 /nfs/dbraw/zinc/09/46/27/581094627.db2.gz NOUXCOKPRXVTDP-HXUWFJFHSA-N -1 3 390.455 4.534 1 0 GJAFHM O=C(Nc1nccs1)c1c([O-])c2cccc(C(F)(F)F)c2nc1C(F)F ZINC000029235569 207357538 /nfs/dbraw/zinc/35/75/38/207357538.db2.gz ILYWGSKIPCIJLG-UHFFFAOYSA-N -1 3 389.305 4.606 1 0 GJAFHM CCC(CC)CN1C(=O)S/C(=C\c2cc(Br)ccc2[O-])C1=O ZINC000084671730 208096643 /nfs/dbraw/zinc/09/66/43/208096643.db2.gz DNFKZQLTKMSITA-ZSOIEALJSA-N -1 3 384.295 4.627 1 0 GJAFHM O=C([O-])c1ccc(-c2sc([N-]c3ccccc3)n[n+]2-c2ccc(F)cc2)cc1 ZINC000015936838 207067928 /nfs/dbraw/zinc/06/79/28/207067928.db2.gz ZUMGTDWMXRZHLA-UHFFFAOYSA-O -1 3 392.435 4.668 3 0 GJAFHM CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nnn[n-]3)cc1)CCCCC2 ZINC000029325384 207359691 /nfs/dbraw/zinc/35/96/91/207359691.db2.gz UCTIUPJKMIEBRR-UHFFFAOYSA-N -1 3 398.514 4.610 1 0 GJAFHM CCc1nc2c(n1Cc1ccc(-c3ccccc3-c3nn[n-]n3)cc1)CCCCC2 ZINC000029325384 207359697 /nfs/dbraw/zinc/35/96/97/207359697.db2.gz UCTIUPJKMIEBRR-UHFFFAOYSA-N -1 3 398.514 4.610 1 0 GJAFHM CC[C@@H](C)c1cc(-c2n[nH]c(C)c2-c2ccc3c(c2)OCCO3)c([O-])cc1O ZINC000028469009 207341741 /nfs/dbraw/zinc/34/17/41/207341741.db2.gz HAXQIXZGORUPQK-GFCCVEGCSA-N -1 3 380.444 4.748 1 0 GJAFHM O=[S@](Cc1nccc(Oc2ccccc2)c1Cl)c1nc2cscc2[n-]1 ZINC000013448654 221268941 /nfs/dbraw/zinc/26/89/41/221268941.db2.gz WQSFFIUNHUNRCQ-VWLOTQADSA-N -1 3 389.889 4.773 1 0 GJAFHM C[C@@H]1CC[C@H](C)N1Cc1cc2c(cc1Cl)C=C(C(=O)[O-])[C@H](C(F)(F)F)O2 ZINC000066259179 222139258 /nfs/dbraw/zinc/13/92/58/222139258.db2.gz KKFMRZKIVBGQGT-KCWFYHRYSA-N -1 3 389.801 4.504 1 0 GJAFHM CN(CCc1ccccc1)c1cc(Br)cc(Br)c1[O-] ZINC000066098404 222137365 /nfs/dbraw/zinc/13/73/65/222137365.db2.gz PCUHBQISUGMXRP-UHFFFAOYSA-N -1 3 385.099 4.596 1 0 GJAFHM CCC(=O)c1c([O-])n(O)c2cc(NC(=O)c3ccc(Cl)cc3Cl)ccc21 ZINC000017722887 207090421 /nfs/dbraw/zinc/09/04/21/207090421.db2.gz OAJQELHUMNKOCX-UHFFFAOYSA-N -1 3 393.226 4.736 1 0 GJAFHM CC(=O)Nc1c(=O)[nH]c2ccc(C(F)(F)F)cc2c1-c1cc(Cl)ccc1[O-] ZINC000013587133 221275435 /nfs/dbraw/zinc/27/54/35/221275435.db2.gz DCYYOWVKFBDKHN-UHFFFAOYSA-N -1 3 396.752 4.531 1 0 GJAFHM