smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C1[N-]C(=S)S/C1=C\c1cn[nH]c1 ZINC000226263179 345772200 /nfs/dbraw/zinc/77/22/00/345772200.db2.gz FMVCYIKSCMSUQW-KTAJNNJTSA-N -1 1 211.271 0.899 20 10 BCCDMM C[C@H](CO)CNC(=O)c1c(F)ccc(O)c1[O-] ZINC000278419698 386523453 /nfs/dbraw/zinc/52/34/53/386523453.db2.gz QNTSADDWPSVPGV-LURJTMIESA-N -1 1 243.234 0.595 20 10 BCCDMM C[C@@H](CCO)NC(=O)c1c(F)ccc(O)c1[O-] ZINC000295072030 386691066 /nfs/dbraw/zinc/69/10/66/386691066.db2.gz WAONEWCHJYBYOJ-LURJTMIESA-N -1 1 243.234 0.738 20 10 BCCDMM COCCO[N-]C(=O)C1=CC(=O)CS1 ZINC000748859752 585197325 /nfs/dbraw/zinc/19/73/25/585197325.db2.gz QLRAJAWYLOPCMU-UHFFFAOYSA-N -1 1 217.246 0.762 20 10 BCCDMM O=C1[N-]C(=S)S/C1=C\c1cncnc1 ZINC000781106296 585790237 /nfs/dbraw/zinc/79/02/37/585790237.db2.gz KEUUFVIBBMMAQZ-BHQIHCQQSA-N -1 1 223.282 0.965 20 10 BCCDMM O=C(N[C@@H]1CC[C@H]1O)c1c([O-])c(O)ccc1F ZINC000822438627 587168084 /nfs/dbraw/zinc/16/80/84/587168084.db2.gz LHOSVADEAMPECP-RNFRBKRXSA-N -1 1 241.218 0.490 20 10 BCCDMM CCC(CC)NC=C1C(=O)[N-]C(=S)NC1=O ZINC000048392262 168386892 /nfs/dbraw/zinc/38/68/92/168386892.db2.gz ZPRBIHGTKQIVOR-UHFFFAOYSA-N -1 1 241.316 0.179 20 10 BCCDMM O=C1[N-]C(=S)S/C1=C/c1cn[nH]c1 ZINC000226263189 371632051 /nfs/dbraw/zinc/63/20/51/371632051.db2.gz FMVCYIKSCMSUQW-ORCRQEGFSA-N -1 1 211.271 0.899 20 10 BCCDMM CC[C@H](CO)NC(=O)c1c(F)ccc(O)c1[O-] ZINC000276668243 386363209 /nfs/dbraw/zinc/36/32/09/386363209.db2.gz YSVMSUWWEZFWTN-ZCFIWIBFSA-N -1 1 243.234 0.738 20 10 BCCDMM Oc1c(F)cccc1C[N@H+]1CCOC[C@H](O)C1 ZINC000294841854 386689630 /nfs/dbraw/zinc/68/96/30/386689630.db2.gz RHBQBXHDFPXOTM-SNVBAGLBSA-N -1 1 241.262 0.724 20 10 BCCDMM Cn1ncnc1CNCc1c([O-])cccc1F ZINC000896638397 583819603 /nfs/dbraw/zinc/81/96/03/583819603.db2.gz PMQFJIBNLICXRM-UHFFFAOYSA-N -1 1 236.250 0.950 20 10 BCCDMM Cn1nncc1C=C1SC(=S)[N-]C1=O ZINC000751031421 585223996 /nfs/dbraw/zinc/22/39/96/585223996.db2.gz ZPVYFOWXTWOROM-DJWKRKHSSA-N -1 1 226.286 0.304 20 10 BCCDMM O=C(N[C@H]1CCOC1)c1c(F)ccc(O)c1[O-] ZINC000788317430 585921886 /nfs/dbraw/zinc/92/18/86/585921886.db2.gz YZEYMHYUHVIBFX-LURJTMIESA-N -1 1 241.218 0.756 20 10 BCCDMM CC(C)(O)CNC(=O)c1c(F)ccc(O)c1[O-] ZINC000276556535 188379954 /nfs/dbraw/zinc/37/99/54/188379954.db2.gz IOYWLDRKESUKDU-UHFFFAOYSA-N -1 1 243.234 0.738 20 10 BCCDMM [O-]c1c(F)cccc1CN1CCO[C@@H](CO)C1 ZINC000272320843 183154642 /nfs/dbraw/zinc/15/46/42/183154642.db2.gz UHJXYUANOOOQMP-SNVBAGLBSA-N -1 1 241.262 0.724 20 10 BCCDMM CC(C)(CO)O[N-]C(=O)C1=CC(=O)CS1 ZINC000854755229 588805582 /nfs/dbraw/zinc/80/55/82/588805582.db2.gz XVBUVWPAQZRKEE-UHFFFAOYSA-N -1 1 231.273 0.886 20 10 BCCDMM O=C(C=Cc1ccc(O)c(O)c1)Nc1nnn[n-]1 ZINC000779519103 585755989 /nfs/dbraw/zinc/75/59/89/585755989.db2.gz NTHWGEVKUCYCHM-DUXPYHPUSA-N -1 1 247.214 0.263 20 10 BCCDMM O=C(C=Cc1ccc(O)c(O)c1)Nc1nn[n-]n1 ZINC000779519103 585755990 /nfs/dbraw/zinc/75/59/90/585755990.db2.gz NTHWGEVKUCYCHM-DUXPYHPUSA-N -1 1 247.214 0.263 20 10 BCCDMM CCN1CC(=O)N[C@@H]1c1cccc(F)c1[O-] ZINC000788689672 585929065 /nfs/dbraw/zinc/92/90/65/585929065.db2.gz IFGBLDHLMBRYCE-NSHDSACASA-N -1 1 224.235 0.982 20 10 BCCDMM CC1(O)CN(C(=O)c2c([O-])c(O)ccc2F)C1 ZINC000831496423 587614477 /nfs/dbraw/zinc/61/44/77/587614477.db2.gz UHBXJQCWKQTYAT-UHFFFAOYSA-N -1 1 241.218 0.444 20 10 BCCDMM C[C@@H]1C(=O)NCCN1Cc1cccc(F)c1[O-] ZINC000272315285 176046257 /nfs/dbraw/zinc/04/62/57/176046257.db2.gz SLNOVQGFTKOWCA-MRVPVSSYSA-N -1 1 238.262 0.852 20 10 BCCDMM CCn1cc(C=C2SC(=S)[N-]C2=O)nn1 ZINC000899336641 584197302 /nfs/dbraw/zinc/19/73/02/584197302.db2.gz XKWZQHPNHHSHNO-ZZXKWVIFSA-N -1 1 240.313 0.787 20 10 BCCDMM C[C@H](O)CN(C)C(=O)c1c([O-])c(O)ccc1F ZINC000789989125 585955460 /nfs/dbraw/zinc/95/54/60/585955460.db2.gz DZXIYKFWZSEKAK-LURJTMIESA-N -1 1 243.234 0.690 20 10 BCCDMM O=C([O-])[C@@H]1CN(Cc2ccccc2O)CCO1 ZINC000086805469 598211285 /nfs/dbraw/zinc/21/12/85/598211285.db2.gz YXYMIGSTSFCTEL-NSHDSACASA-N -1 1 237.255 0.678 20 10 BCCDMM CCN(CC(N)=O)Cc1ccc(F)c(F)c1[O-] ZINC000703517081 712078020 /nfs/dbraw/zinc/07/80/20/712078020.db2.gz IKONIHQPPBHZAB-UHFFFAOYSA-N -1 1 244.241 0.978 20 10 BCCDMM O=C(c1c([O-])c(O)ccc1F)N1CC(O)C1 ZINC000276645621 386360032 /nfs/dbraw/zinc/36/00/32/386360032.db2.gz YEWBEKGXVHACEI-UHFFFAOYSA-N -1 1 227.191 0.054 20 10 BCCDMM O=C([N-]OCCO)C1=CC(=O)CS1 ZINC000832406613 587658740 /nfs/dbraw/zinc/65/87/40/587658740.db2.gz ZSRPRXZGEOJAMI-UHFFFAOYSA-N -1 1 203.219 0.107 20 10 BCCDMM [O-]c1c(CN2C[C@@H](O)[C@@H](O)C2)ccc(F)c1F ZINC000876749359 590237344 /nfs/dbraw/zinc/23/73/44/590237344.db2.gz JVVMBKYIKINAEL-DTORHVGOSA-N -1 1 245.225 0.208 20 10 BCCDMM CO[N-]C(=O)C[NH2+]Cc1c([O-])cccc1Cl ZINC000922830368 644115084 /nfs/dbraw/zinc/11/50/84/644115084.db2.gz PIBSMPFAFPLQBO-UHFFFAOYSA-N -1 1 244.678 0.813 20 10 BCCDMM O=C(NCCCO)c1c([O-])c(O)ccc1F ZINC000276574789 182171148 /nfs/dbraw/zinc/17/11/48/182171148.db2.gz KUKDZSORNDAADW-UHFFFAOYSA-N -1 1 229.207 0.349 20 10 BCCDMM O=C(NCC1COC1)c1c(F)ccc(O)c1[O-] ZINC000530277026 388641625 /nfs/dbraw/zinc/64/16/25/388641625.db2.gz PSZHOGZBOWRWGX-UHFFFAOYSA-N -1 1 241.218 0.613 20 10 BCCDMM Cn1cnc(C=C2SC(=S)[N-]C2=O)c1 ZINC000798232347 586141285 /nfs/dbraw/zinc/14/12/85/586141285.db2.gz RUAAMLCIDPPRPS-QHHAFSJGSA-N -1 1 225.298 0.909 20 10 BCCDMM Cn1ncc(CNCc2c([O-])cccc2F)n1 ZINC000896639846 583820424 /nfs/dbraw/zinc/82/04/24/583820424.db2.gz YHRPLLMCPWQAPV-UHFFFAOYSA-N -1 1 236.250 0.950 20 10 BCCDMM CCn1ncc(C=C2SC(=S)[N-]C2=O)n1 ZINC000901418126 584441494 /nfs/dbraw/zinc/44/14/94/584441494.db2.gz YLKCKFCJDJMDTJ-ZZXKWVIFSA-N -1 1 240.313 0.787 20 10 BCCDMM O=C(Nc1nn[n-]n1)C1=CC(=O)CS1 ZINC000732272131 584935418 /nfs/dbraw/zinc/93/54/18/584935418.db2.gz JCZGIOQQEKWQMH-UHFFFAOYSA-N -1 1 211.206 0.219 20 10 BCCDMM Cn1cc(C=C2SC(=S)[N-]C2=O)nn1 ZINC000741463335 585114463 /nfs/dbraw/zinc/11/44/63/585114463.db2.gz DEQUJIPSLBZRKY-DJWKRKHSSA-N -1 1 226.286 0.304 20 10 BCCDMM C[N@@H+](Cc1cc(F)ccc1O)[C@H]1CCNC1=O ZINC000779034636 585744171 /nfs/dbraw/zinc/74/41/71/585744171.db2.gz STRMTRLFEYVIBI-JTQLQIEISA-N -1 1 238.262 0.852 20 10 BCCDMM C[C@H](O)CCNC(=O)c1c(F)ccc(O)c1[O-] ZINC000789976112 585955319 /nfs/dbraw/zinc/95/53/19/585955319.db2.gz HZLMZPOEUAGUIH-LURJTMIESA-N -1 1 243.234 0.738 20 10 BCCDMM CCc1cc(=O)[n-]c(SCC(=O)C(C)=O)n1 ZINC000808034922 586459955 /nfs/dbraw/zinc/45/99/55/586459955.db2.gz ZMBBYCQYXBXBEY-UHFFFAOYSA-N -1 1 240.284 0.995 20 10 BCCDMM CC(=O)C(=O)COC(=O)c1ccc([O-])cc1F ZINC000808533382 586478221 /nfs/dbraw/zinc/47/82/21/586478221.db2.gz JXQPQTIOHLCZIL-UHFFFAOYSA-N -1 1 240.186 0.846 20 10 BCCDMM COCCN(CC(=O)[O-])Cc1ccccc1O ZINC000086804220 598210770 /nfs/dbraw/zinc/21/07/70/598210770.db2.gz GMUCETUFNOKDGR-UHFFFAOYSA-N -1 1 239.271 0.925 20 10 BCCDMM CCCCCNC=C1C(=O)[N-]C(=S)NC1=O ZINC000048402884 384489499 /nfs/dbraw/zinc/48/94/99/384489499.db2.gz COEAXQWPOQRKGF-UHFFFAOYSA-N -1 1 241.316 0.181 20 10 BCCDMM O=C(c1c([O-])c(O)ccc1F)N1CC[C@H](O)C1 ZINC000276515274 386338372 /nfs/dbraw/zinc/33/83/72/386338372.db2.gz BQVWHQPKDPUYKI-LURJTMIESA-N -1 1 241.218 0.444 20 10 BCCDMM C[C@H](CCO)NC(=O)c1c(F)ccc(O)c1[O-] ZINC000295072033 386691051 /nfs/dbraw/zinc/69/10/51/386691051.db2.gz WAONEWCHJYBYOJ-ZCFIWIBFSA-N -1 1 243.234 0.738 20 10 BCCDMM CN(CC(N)=O)Cc1cccc(Cl)c1[O-] ZINC000162809710 397958393 /nfs/dbraw/zinc/95/83/93/397958393.db2.gz UPNMNQWCGALQSQ-UHFFFAOYSA-N -1 1 228.679 0.963 20 10 BCCDMM CN1CCN(Cc2cccc(F)c2[O-])CC1=O ZINC000272265572 173088657 /nfs/dbraw/zinc/08/86/57/173088657.db2.gz KQTXDSOYMJOCHG-UHFFFAOYSA-N -1 1 238.262 0.805 20 10 BCCDMM C[C@@H]1CN(Cc2cccc(F)c2[O-])CC(=O)N1 ZINC000295124923 176305786 /nfs/dbraw/zinc/30/57/86/176305786.db2.gz XSZSPTYLSYSIPL-MRVPVSSYSA-N -1 1 238.262 0.852 20 10 BCCDMM C[C@H]1CN(Cc2cccc(F)c2[O-])CC(=O)N1 ZINC000295124926 177265525 /nfs/dbraw/zinc/26/55/25/177265525.db2.gz XSZSPTYLSYSIPL-QMMMGPOBSA-N -1 1 238.262 0.852 20 10 BCCDMM C[C@H](CO)NC(=O)c1c(F)ccc(O)c1[O-] ZINC000294775060 488024303 /nfs/dbraw/zinc/02/43/03/488024303.db2.gz GGKCGCNBKYJPHG-RXMQYKEDSA-N -1 1 229.207 0.348 20 10 BCCDMM C[C@@H](O)CCNC(=O)c1c(F)ccc(O)c1[O-] ZINC000789976121 585955231 /nfs/dbraw/zinc/95/52/31/585955231.db2.gz HZLMZPOEUAGUIH-ZCFIWIBFSA-N -1 1 243.234 0.738 20 10 BCCDMM Cn1ncc(C=C2SC(=S)[N-]C2=O)n1 ZINC000821021548 587089152 /nfs/dbraw/zinc/08/91/52/587089152.db2.gz HSAWQICNHWLRBB-GORDUTHDSA-N -1 1 226.286 0.304 20 10 BCCDMM Cc1nnc(NC(=O)c2cccc(O)c2O)[nH]1 ZINC000126647194 590391895 /nfs/dbraw/zinc/39/18/95/590391895.db2.gz MPTVTWHJTKHESB-UHFFFAOYSA-N -1 1 234.215 0.777 20 10 BCCDMM C[C@@H](CO)CNC(=O)c1c(F)ccc(O)c1[O-] ZINC000278419701 386524189 /nfs/dbraw/zinc/52/41/89/386524189.db2.gz QNTSADDWPSVPGV-ZCFIWIBFSA-N -1 1 243.234 0.595 20 10 BCCDMM COCC1(O)C[NH+](Cc2ccccc2O)C1 ZINC000297531553 174112987 /nfs/dbraw/zinc/11/29/87/174112987.db2.gz ZGHIFIFJGKFQKU-UHFFFAOYSA-N -1 1 223.272 0.585 20 10 BCCDMM Cn1cc(C=C2SC(=S)[N-]C2=O)nn1 ZINC000741463337 585114502 /nfs/dbraw/zinc/11/45/02/585114502.db2.gz DEQUJIPSLBZRKY-GORDUTHDSA-N -1 1 226.286 0.304 20 10 BCCDMM CCN1CC(=O)N[C@H]1c1cccc(F)c1[O-] ZINC000788689669 585929061 /nfs/dbraw/zinc/92/90/61/585929061.db2.gz IFGBLDHLMBRYCE-LLVKDONJSA-N -1 1 224.235 0.982 20 10 BCCDMM Cn1ncc(C=C2SC(=S)[N-]C2=O)n1 ZINC000821021547 587089199 /nfs/dbraw/zinc/08/91/99/587089199.db2.gz HSAWQICNHWLRBB-DJWKRKHSSA-N -1 1 226.286 0.304 20 10 BCCDMM COc1ccc(N(C)Cc2nc(=O)n(C)[n-]2)cc1 ZINC000844353416 588186848 /nfs/dbraw/zinc/18/68/48/588186848.db2.gz WHMNCKVNNZGDQV-UHFFFAOYSA-N -1 1 248.286 0.753 20 10 BCCDMM O=C(N[C@H]1C[C@@H](O)C1)c1c([O-])c(O)ccc1F ZINC000298361813 182317068 /nfs/dbraw/zinc/31/70/68/182317068.db2.gz LPCCEWNCNYNZKE-OLQVQODUSA-N -1 1 241.218 0.490 20 10 BCCDMM C[C@H](O)CNC(=O)c1c(F)ccc(O)c1[O-] ZINC000276596553 386352339 /nfs/dbraw/zinc/35/23/39/386352339.db2.gz NRROGICWLOBDIS-YFKPBYRVSA-N -1 1 229.207 0.348 20 10 BCCDMM COCCN(C)C(=O)c1c(F)ccc(O)c1[O-] ZINC000276568812 174273520 /nfs/dbraw/zinc/27/35/20/174273520.db2.gz KAIHKSNBOLAHSD-UHFFFAOYSA-N -1 1 243.234 0.955 20 10 BCCDMM C[C@H]1C(=O)NCCN1Cc1cccc(F)c1[O-] ZINC000272315286 177060016 /nfs/dbraw/zinc/06/00/16/177060016.db2.gz SLNOVQGFTKOWCA-QMMMGPOBSA-N -1 1 238.262 0.852 20 10 BCCDMM CCn1cc(C=C2SC(=S)[N-]C2=O)nn1 ZINC000899336640 584197284 /nfs/dbraw/zinc/19/72/84/584197284.db2.gz XKWZQHPNHHSHNO-UTCJRWHESA-N -1 1 240.313 0.787 20 10 BCCDMM O=C(N[C@@H]1CCOC1)c1c(F)ccc(O)c1[O-] ZINC000788317439 585921872 /nfs/dbraw/zinc/92/18/72/585921872.db2.gz YZEYMHYUHVIBFX-ZCFIWIBFSA-N -1 1 241.218 0.756 20 10 BCCDMM CC(C)(O)CO[N-]C(=O)C1=CC(=O)CS1 ZINC000834618197 587761047 /nfs/dbraw/zinc/76/10/47/587761047.db2.gz GYTQHADAKQLDFX-UHFFFAOYSA-N -1 1 231.273 0.886 20 10 BCCDMM COc1cccc(CNC(=O)c2cnn[nH]2)c1O ZINC000105651276 588218735 /nfs/dbraw/zinc/21/87/35/588218735.db2.gz RROMYBAZOVTARA-UHFFFAOYSA-N -1 1 248.242 0.449 20 10 BCCDMM O=C([O-])[C@H]1CN(Cc2ccccc2O)CCO1 ZINC000086805471 598211282 /nfs/dbraw/zinc/21/12/82/598211282.db2.gz YXYMIGSTSFCTEL-LLVKDONJSA-N -1 1 237.255 0.678 20 10 BCCDMM O=C(c1c([O-])c(O)ccc1F)N1CC[C@@H](O)C1 ZINC000276515275 386338094 /nfs/dbraw/zinc/33/80/94/386338094.db2.gz BQVWHQPKDPUYKI-ZCFIWIBFSA-N -1 1 241.218 0.444 20 10 BCCDMM C[N@@H+](CC(N)=O)Cc1cc(F)ccc1O ZINC000226562177 388722616 /nfs/dbraw/zinc/72/26/16/388722616.db2.gz AJLGUVRWHMKCEG-UHFFFAOYSA-N -1 1 212.224 0.448 20 10 BCCDMM Cn1nncc1C=C1SC(=S)[N-]C1=O ZINC000751031422 585224016 /nfs/dbraw/zinc/22/40/16/585224016.db2.gz ZPVYFOWXTWOROM-GORDUTHDSA-N -1 1 226.286 0.304 20 10 BCCDMM C[C@@H](CO)NC(=O)c1c(F)ccc(O)c1[O-] ZINC000294775062 488023750 /nfs/dbraw/zinc/02/37/50/488023750.db2.gz GGKCGCNBKYJPHG-YFKPBYRVSA-N -1 1 229.207 0.348 20 10 BCCDMM CCn1ncc(C=C2SC(=S)[N-]C2=O)n1 ZINC000901418125 584441474 /nfs/dbraw/zinc/44/14/74/584441474.db2.gz YLKCKFCJDJMDTJ-UTCJRWHESA-N -1 1 240.313 0.787 20 10 BCCDMM COCCNC(=O)c1c(F)ccc(O)c1[O-] ZINC000789943415 585954381 /nfs/dbraw/zinc/95/43/81/585954381.db2.gz YCCUESMTXRUYPT-UHFFFAOYSA-N -1 1 229.207 0.613 20 10 BCCDMM O=C1[N-]C(=S)S/C1=C\c1cnccn1 ZINC000809152444 586499465 /nfs/dbraw/zinc/49/94/65/586499465.db2.gz RQSMLAWYEZHGKD-UTCJRWHESA-N -1 1 223.282 0.965 20 10 BCCDMM COC1CN(C(=O)c2c(F)ccc(O)c2[O-])C1 ZINC000825814630 587340341 /nfs/dbraw/zinc/34/03/41/587340341.db2.gz YDZCFVXMIQJAJX-UHFFFAOYSA-N -1 1 241.218 0.708 20 10 BCCDMM CN(Cc1nc(=O)n(C)[n-]1)c1ccc(N)cc1 ZINC000863558256 589298932 /nfs/dbraw/zinc/29/89/32/589298932.db2.gz BBGDMGRDSNWQKM-UHFFFAOYSA-N -1 1 233.275 0.327 20 10 BCCDMM CO[N-]C(=O)C[NH2+]Cc1cc(Cl)ccc1[O-] ZINC000922831266 644116472 /nfs/dbraw/zinc/11/64/72/644116472.db2.gz WXSAUHYFPFOOHR-UHFFFAOYSA-N -1 1 244.678 0.813 20 10 BCCDMM CN1CC(=O)N[C@H]1c1cccc(F)c1[O-] ZINC000272169149 385881359 /nfs/dbraw/zinc/88/13/59/385881359.db2.gz FVRBAOGVEZHCMA-SNVBAGLBSA-N -1 1 210.208 0.592 20 10 BCCDMM C[C@@H](O)CNC(=O)c1c(F)ccc(O)c1[O-] ZINC000276596548 386351438 /nfs/dbraw/zinc/35/14/38/386351438.db2.gz NRROGICWLOBDIS-RXMQYKEDSA-N -1 1 229.207 0.348 20 10 BCCDMM CC[N@@H+](CC(N)=O)Cc1c(O)cccc1OC ZINC000789594535 585945367 /nfs/dbraw/zinc/94/53/67/585945367.db2.gz AKXPOBZZLWIWDZ-UHFFFAOYSA-N -1 1 238.287 0.708 20 10 BCCDMM C[C@@H](O)CN(C)C(=O)c1c([O-])c(O)ccc1F ZINC000789989126 585955472 /nfs/dbraw/zinc/95/54/72/585955472.db2.gz DZXIYKFWZSEKAK-ZCFIWIBFSA-N -1 1 243.234 0.690 20 10 BCCDMM O=C1[N-]C(=S)S/C1=C/c1cnccn1 ZINC000809152445 586499643 /nfs/dbraw/zinc/49/96/43/586499643.db2.gz RQSMLAWYEZHGKD-ZZXKWVIFSA-N -1 1 223.282 0.965 20 10 BCCDMM Cc1ccc(C(=O)Nc2nnn[n-]2)c(O)c1O ZINC000182465360 643025379 /nfs/dbraw/zinc/02/53/79/643025379.db2.gz FBMHRBRDVUBXJF-UHFFFAOYSA-N -1 1 235.203 0.172 20 10 BCCDMM Cc1ccc(C(=O)Nc2nn[n-]n2)c(O)c1O ZINC000182465360 643025387 /nfs/dbraw/zinc/02/53/87/643025387.db2.gz FBMHRBRDVUBXJF-UHFFFAOYSA-N -1 1 235.203 0.172 20 10 BCCDMM [O-]c1c(F)cccc1CN1CCO[C@H](CO)C1 ZINC000272320841 183128272 /nfs/dbraw/zinc/12/82/72/183128272.db2.gz UHJXYUANOOOQMP-JTQLQIEISA-N -1 1 241.262 0.724 20 10 BCCDMM CN1CC(=O)N[C@@H]1c1cccc(F)c1[O-] ZINC000272169143 385881937 /nfs/dbraw/zinc/88/19/37/385881937.db2.gz FVRBAOGVEZHCMA-JTQLQIEISA-N -1 1 210.208 0.592 20 10 BCCDMM CC(=O)NC1CN(Cc2cccc(F)c2[O-])C1 ZINC000297391684 386251696 /nfs/dbraw/zinc/25/16/96/386251696.db2.gz JNNAINCPXWEDAF-UHFFFAOYSA-N -1 1 238.262 0.852 20 10 BCCDMM CC[C@H](O)CNC(=O)c1c(F)ccc(O)c1[O-] ZINC000295342855 386697221 /nfs/dbraw/zinc/69/72/21/386697221.db2.gz NQADBJRRCSXKNW-LURJTMIESA-N -1 1 243.234 0.738 20 10 BCCDMM C[N@@H+](Cc1cc(F)ccc1O)[C@@H]1CCNC1=O ZINC000779034637 585744362 /nfs/dbraw/zinc/74/43/62/585744362.db2.gz STRMTRLFEYVIBI-SNVBAGLBSA-N -1 1 238.262 0.852 20 10 BCCDMM Cn1cnc(C=C2SC(=S)[N-]C2=O)c1 ZINC000798232346 586141410 /nfs/dbraw/zinc/14/14/10/586141410.db2.gz RUAAMLCIDPPRPS-KXFIGUGUSA-N -1 1 225.298 0.909 20 10 BCCDMM O=C(NC1COC1)c1c(F)ccc(O)c1[O-] ZINC000881334960 591193969 /nfs/dbraw/zinc/19/39/69/591193969.db2.gz WTCSIRYDEVGOIG-UHFFFAOYSA-N -1 1 227.191 0.366 20 10 BCCDMM CC[C@@H](O)CNC(=O)c1c(F)ccc(O)c1[O-] ZINC000857318431 588905415 /nfs/dbraw/zinc/90/54/15/588905415.db2.gz NQADBJRRCSXKNW-ZCFIWIBFSA-N -1 1 243.234 0.738 20 10 BCCDMM O=C(N[C@H]1C[C@H](O)C1)c1c([O-])c(O)ccc1F ZINC000857340997 588906438 /nfs/dbraw/zinc/90/64/38/588906438.db2.gz LPCCEWNCNYNZKE-IZLXSQMJSA-N -1 1 241.218 0.490 20 10 BCCDMM O=C1[N-]C(=S)S/C1=C\c1ncc[nH]1 ZINC000199331182 644473087 /nfs/dbraw/zinc/47/30/87/644473087.db2.gz LTZDKRLBKUVPHE-ARJAWSKDSA-N -1 1 211.271 0.899 20 10 BCCDMM CN(CCO)C(=O)c1c([O-])c(O)ccc1F ZINC000276570890 386345990 /nfs/dbraw/zinc/34/59/90/386345990.db2.gz NAZGIKDXNZLCJT-UHFFFAOYSA-N -1 1 229.207 0.301 20 10 BCCDMM O=C1[N-]C(=S)S/C1=C/c1cncnc1 ZINC000781106309 585790317 /nfs/dbraw/zinc/79/03/17/585790317.db2.gz KEUUFVIBBMMAQZ-LZCJLJQNSA-N -1 1 223.282 0.965 20 10 BCCDMM COC(=O)c1c[n-]c(SCC(=O)C(C)=O)n1 ZINC000808034208 586459858 /nfs/dbraw/zinc/45/98/58/586459858.db2.gz SEMJBUJQGARWIR-UHFFFAOYSA-N -1 1 242.256 0.447 20 10 BCCDMM Cc1cccc(O)c1CN(C)CC(N)=O ZINC000876566352 590216794 /nfs/dbraw/zinc/21/67/94/590216794.db2.gz HOOMSKIUUFXQNJ-UHFFFAOYSA-N -1 1 208.261 0.618 20 10 BCCDMM COCC(=O)OCC(=O)c1ccc([O-])c(O)c1 ZINC000916589421 641951382 /nfs/dbraw/zinc/95/13/82/641951382.db2.gz IQROPKDQIRNSHB-UHFFFAOYSA-N -1 1 240.211 0.470 20 10 BCCDMM O=C(NN1CCCC1)c1c([O-])c(O)ccc1F ZINC000298559354 182275211 /nfs/dbraw/zinc/27/52/11/182275211.db2.gz ZASGJDXATGQWJO-UHFFFAOYSA-N -1 1 240.234 0.978 20 10 BCCDMM CC(C)CCNC=C1C(=O)[N-]C(=S)NC1=O ZINC000048403156 384488974 /nfs/dbraw/zinc/48/89/74/384488974.db2.gz WNGZHRMCRBXSBM-UHFFFAOYSA-N -1 1 241.316 0.037 20 10 BCCDMM CC[C@@H](CO)NC(=O)c1c(F)ccc(O)c1[O-] ZINC000276668242 386361821 /nfs/dbraw/zinc/36/18/21/386361821.db2.gz YSVMSUWWEZFWTN-LURJTMIESA-N -1 1 243.234 0.738 20 10 BCCDMM COC(=O)c1cc(O)ccc1[N-]S(C)(=O)=O ZINC000775288617 585674487 /nfs/dbraw/zinc/67/44/87/585674487.db2.gz ZHGVAQDVGZKBRM-UHFFFAOYSA-N -1 1 245.256 0.550 20 10 BCCDMM O=C(c1c([O-])c(O)ccc1F)N1CCOCC1 ZINC000276446125 386325575 /nfs/dbraw/zinc/32/55/75/386325575.db2.gz AIMMXINCUGGYII-UHFFFAOYSA-N -1 1 241.218 0.709 20 10 BCCDMM CCN(CCO)C(=O)c1c([O-])c(O)ccc1F ZINC000276508298 386336691 /nfs/dbraw/zinc/33/66/91/386336691.db2.gz AVNMPQCQIMKVGJ-UHFFFAOYSA-N -1 1 243.234 0.691 20 10 BCCDMM O=C(C=Cc1ccc(O)c(O)c1)Nc1nnn[n-]1 ZINC000779519104 585756019 /nfs/dbraw/zinc/75/60/19/585756019.db2.gz NTHWGEVKUCYCHM-RQOWECAXSA-N -1 1 247.214 0.263 20 10 BCCDMM O=C(C=Cc1ccc(O)c(O)c1)Nc1nn[n-]n1 ZINC000779519104 585756020 /nfs/dbraw/zinc/75/60/20/585756020.db2.gz NTHWGEVKUCYCHM-RQOWECAXSA-N -1 1 247.214 0.263 20 10 BCCDMM