smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1 ZINC000035653849 343301300 /nfs/dbraw/zinc/30/13/00/343301300.db2.gz JQEWFUITIOXUCQ-UHFFFAOYSA-N -1 2 211.173 0.877 10 0 BCAELM N#Cc1c(CC(=O)[O-])cc(O)cc1[N+](=O)[O-] ZINC000396135477 344613090 /nfs/dbraw/zinc/61/30/90/344613090.db2.gz IMUJMFOBMSVYSW-UHFFFAOYSA-N -1 2 222.156 0.799 10 0 BCAELM O=C([O-])c1ccccc1NC(=O)C=NO ZINC000254484725 345704477 /nfs/dbraw/zinc/70/44/77/345704477.db2.gz HKECZOKZNVYPQT-UHFFFAOYSA-N -1 2 208.173 0.783 10 0 BCAELM Cc1[nH]c(CN[C@@H](C)c2nn[nH]n2)c[nH+]1 ZINC000054822545 180154783 /nfs/dbraw/zinc/15/47/83/180154783.db2.gz HKWXOINCPNRBMC-YFKPBYRVSA-N -1 2 207.241 0.082 10 0 BCAELM Cc1[nH]cc(CN[C@@H](C)c2nn[nH]n2)[nH+]1 ZINC000054822545 180154785 /nfs/dbraw/zinc/15/47/85/180154785.db2.gz HKWXOINCPNRBMC-YFKPBYRVSA-N -1 2 207.241 0.082 10 0 BCAELM O=[P@@]([O-])(O)c1ccc(-n2cnnc2)cc1 ZINC000584634490 358318570 /nfs/dbraw/zinc/31/85/70/358318570.db2.gz HGRGJRBBVZRQTP-UHFFFAOYSA-N -1 2 225.144 0.070 10 0 BCAELM O=[P@]([O-])(O)c1ccc(-n2cnnc2)cc1 ZINC000584634490 358318571 /nfs/dbraw/zinc/31/85/71/358318571.db2.gz HGRGJRBBVZRQTP-UHFFFAOYSA-N -1 2 225.144 0.070 10 0 BCAELM CC(=O)C(C(=O)[O-])=C(O)c1ccccc1O ZINC000145245283 368349395 /nfs/dbraw/zinc/34/93/95/368349395.db2.gz WXVAZWVDECJSAT-SECBINFHSA-N -1 2 222.196 0.865 10 0 BCAELM O=C([O-])[C@]1(NC(=O)C(F)(F)F)CCSC1 ZINC000043511133 182322030 /nfs/dbraw/zinc/32/20/30/182322030.db2.gz VVNRKHYLQJTQMX-LURJTMIESA-N -1 2 243.206 0.625 10 0 BCAELM C[C@H](C(F)(F)F)S(=O)(=O)NCCC(=O)[O-] ZINC000261538547 135176483 /nfs/dbraw/zinc/17/64/83/135176483.db2.gz YMXNCHWBCPNSAU-SCSAIBSYSA-N -1 2 249.210 0.331 10 0 BCAELM Cn1c([O-])c(C(=O)c2ccccc2)c(=O)[nH]c1=O ZINC000103238338 172970196 /nfs/dbraw/zinc/97/01/96/172970196.db2.gz WXFOCSQVQRJWKG-QMMMGPOBSA-N -1 2 246.222 0.194 10 0 BCAELM Cn1c(=O)[nH]c([O-])c(C(=O)c2ccccc2)c1=O ZINC000103238338 172970198 /nfs/dbraw/zinc/97/01/98/172970198.db2.gz WXFOCSQVQRJWKG-QMMMGPOBSA-N -1 2 246.222 0.194 10 0 BCAELM CCS(=O)(=O)Nc1nc(C(=O)[O-])cs1 ZINC000307394949 352569001 /nfs/dbraw/zinc/56/90/01/352569001.db2.gz NAVZDDRJNJBQFZ-UHFFFAOYSA-N -1 2 236.274 0.603 10 0 BCAELM CN1CC[N@H+](C)C[C@@H]1c1nc(Cl)n[nH]1 ZINC000226083622 355362430 /nfs/dbraw/zinc/36/24/30/355362430.db2.gz SZDQDFIYPQILAN-ZCFIWIBFSA-N -1 2 215.688 0.376 10 0 BCAELM NC(=O)[C@@H](C(=O)[O-])c1ccccc1S ZINC000034259509 181263974 /nfs/dbraw/zinc/26/39/74/181263974.db2.gz FGTVXZKNVZPKKD-ZETCQYMHSA-N -1 2 211.242 0.629 10 0 BCAELM O=C([O-])[C@@H](O)c1ccc([N+](=O)[O-])c(O)c1 ZINC000238683017 361178113 /nfs/dbraw/zinc/17/81/13/361178113.db2.gz BEURMOGVNUOHRM-ZETCQYMHSA-N -1 2 213.145 0.418 10 0 BCAELM C[C@@H](C(F)(F)F)S(=O)(=O)NCCC(=O)[O-] ZINC000261538546 135176581 /nfs/dbraw/zinc/17/65/81/135176581.db2.gz YMXNCHWBCPNSAU-BYPYZUCNSA-N -1 2 249.210 0.331 10 0 BCAELM O=C([O-])C1=NN(C2CCCCC2)C(=O)C1 ZINC000042411264 398015090 /nfs/dbraw/zinc/01/50/90/398015090.db2.gz QWNUIKKMIDFVQI-UHFFFAOYSA-N -1 2 210.233 0.992 10 0 BCAELM Cc1nn2c(nc(=O)c(C(C)C)c2[O-])[nH]1 ZINC000129043478 584907440 /nfs/dbraw/zinc/90/74/40/584907440.db2.gz VSOVQUWZLPAPPM-UHFFFAOYSA-N -1 2 208.221 0.555 10 0 BCAELM C#CCOc1cc(C(=O)[O-])[nH+]c(C(=O)[O-])c1 ZINC000202268657 343117636 /nfs/dbraw/zinc/11/76/36/343117636.db2.gz ZVFZYUQHKUHLLJ-UHFFFAOYSA-N -1 2 221.168 0.490 10 0 BCAELM NC(=O)C=C(O)c1ccccc1CC(=O)[O-] ZINC000082289143 181218981 /nfs/dbraw/zinc/21/89/81/181218981.db2.gz WDXXHJZBSFDXKF-UHFFFAOYSA-N -1 2 221.212 0.372 10 0 BCAELM O=C(NCCO[P@](=O)([O-])O)c1ccccc1 ZINC000584652538 358307715 /nfs/dbraw/zinc/30/77/15/358307715.db2.gz OXKUENHOSZBQRW-UHFFFAOYSA-N -1 2 245.171 0.526 10 0 BCAELM O=C(NCCO[P@@](=O)([O-])O)c1ccccc1 ZINC000584652538 358307718 /nfs/dbraw/zinc/30/77/18/358307718.db2.gz OXKUENHOSZBQRW-UHFFFAOYSA-N -1 2 245.171 0.526 10 0 BCAELM CC(=O)C(C(=O)[O-])=C(O)c1ccccc1O ZINC000145245499 368349675 /nfs/dbraw/zinc/34/96/75/368349675.db2.gz WXVAZWVDECJSAT-VIFPVBQESA-N -1 2 222.196 0.865 10 0 BCAELM CC(C)Sc1nnc(CC(=O)[O-])c(=O)[nH]1 ZINC000026443373 167338511 /nfs/dbraw/zinc/33/85/11/167338511.db2.gz NYQKGUBQAUYVIC-UHFFFAOYSA-N -1 2 229.261 0.705 10 0 BCAELM C[C@H](Oc1ccc([NH3+])cc1C(=O)[O-])C(=O)[O-] ZINC000043630537 177023489 /nfs/dbraw/zinc/02/34/89/177023489.db2.gz DVRAUVGSXKHGTA-YFKPBYRVSA-N -1 2 225.200 0.819 10 0 BCAELM CSc1nn2c(nc(C)c(C(=O)[O-])c2=O)[nH]1 ZINC000031362790 343218153 /nfs/dbraw/zinc/21/81/53/343218153.db2.gz NVMOOSHNKGHQEA-UHFFFAOYSA-N -1 2 240.244 0.558 10 0 BCAELM N#Cc1c([N+](=O)[O-])ccc(O)c1CC(=O)[O-] ZINC000396134794 344612662 /nfs/dbraw/zinc/61/26/62/344612662.db2.gz FOSRFWBUEZJCFO-UHFFFAOYSA-N -1 2 222.156 0.799 10 0 BCAELM N#Cc1ccc(O)c(CC(=O)[O-])c1[N+](=O)[O-] ZINC000396135043 344612721 /nfs/dbraw/zinc/61/27/21/344612721.db2.gz GWBSMZQXPBZSBF-UHFFFAOYSA-N -1 2 222.156 0.799 10 0 BCAELM N#Cc1cc(O)cc(CC(=O)[O-])c1C=O ZINC000396136622 344613598 /nfs/dbraw/zinc/61/35/98/344613598.db2.gz LJLQHGSXDHEDHD-UHFFFAOYSA-N -1 2 205.169 0.703 10 0 BCAELM N#Cc1cc(O)c(CC(=O)[O-])cc1[N+](=O)[O-] ZINC000396140451 344615555 /nfs/dbraw/zinc/61/55/55/344615555.db2.gz YQQUYJMLEVXUNP-UHFFFAOYSA-N -1 2 222.156 0.799 10 0 BCAELM N#Cc1cc(C=O)c(CC(=O)[O-])cc1O ZINC000396145554 344619301 /nfs/dbraw/zinc/61/93/01/344619301.db2.gz IBBALAGVUXSMOP-UHFFFAOYSA-N -1 2 205.169 0.703 10 0 BCAELM COc1nc2[nH]nc(C=O)c2c(Cl)n1 ZINC000238377145 345034229 /nfs/dbraw/zinc/03/42/29/345034229.db2.gz RDDZGBBTAYRACQ-UHFFFAOYSA-N -1 2 212.596 0.827 10 0 BCAELM [NH3+][C@]1([P@@](=O)([O-])O)CCCC[C@H]1C(=O)[O-] ZINC000033639072 350164974 /nfs/dbraw/zinc/16/49/74/350164974.db2.gz XGOLWEOIUIGXPS-FSPLSTOPSA-N -1 2 223.165 0.094 10 0 BCAELM [NH3+][C@]1([P@](=O)([O-])O)CCCC[C@H]1C(=O)[O-] ZINC000033639072 350164976 /nfs/dbraw/zinc/16/49/76/350164976.db2.gz XGOLWEOIUIGXPS-FSPLSTOPSA-N -1 2 223.165 0.094 10 0 BCAELM Cc1ncc(CO[P@@](=O)([O-])O)c(CO)c1O ZINC000001532705 180160038 /nfs/dbraw/zinc/16/00/38/180160038.db2.gz WHOMFKWHIQZTHY-UHFFFAOYSA-N -1 2 249.159 0.197 10 0 endogenous,in-man BCAELM Cc1ncc(CO[P@](=O)([O-])O)c(CO)c1O ZINC000001532705 180160041 /nfs/dbraw/zinc/16/00/41/180160041.db2.gz WHOMFKWHIQZTHY-UHFFFAOYSA-N -1 2 249.159 0.197 10 0 endogenous,in-man BCAELM C[C@]1(C(=O)[O-])C=CC([NH3+])=C[C@]1(C)C(=O)[O-] ZINC000100055334 384612525 /nfs/dbraw/zinc/61/25/25/384612525.db2.gz QCKVEVPISQSMQP-NXEZZACHSA-N -1 2 211.217 0.581 10 0 BCAELM C[C@@H]1C[N@@H+](C)C[C@@H](CNC(=O)C(F)(F)F)O1 ZINC000575526632 387535628 /nfs/dbraw/zinc/53/56/28/387535628.db2.gz XEBSOZLCZJXDPI-RNFRBKRXSA-N -1 2 240.225 0.384 10 0 BCAELM CC1(C)OC[C@@H](CO[P@@](=O)([O-])O)O1 ZINC000009970255 187250032 /nfs/dbraw/zinc/25/00/32/187250032.db2.gz JUPNVAYKUHWAKQ-YFKPBYRVSA-N -1 2 212.138 0.247 10 0 BCAELM CC1(C)OC[C@@H](CO[P@](=O)([O-])O)O1 ZINC000009970255 187250033 /nfs/dbraw/zinc/25/00/33/187250033.db2.gz JUPNVAYKUHWAKQ-YFKPBYRVSA-N -1 2 212.138 0.247 10 0 BCAELM O=C([O-])c1cc(=O)c2c(O)cc(O)cc2o1 ZINC000040979341 343411986 /nfs/dbraw/zinc/41/19/86/343411986.db2.gz HGXKTBKFPFARKV-UHFFFAOYSA-N -1 2 222.152 0.902 10 0 biogenic,in-vitro BCAELM Cc1sc(-c2c[nH]nn2)nc1C(=O)[O-] ZINC000167671789 346714638 /nfs/dbraw/zinc/71/46/38/346714638.db2.gz NDMHGROXFDRKKO-UHFFFAOYSA-N -1 2 210.218 0.935 10 0 BCAELM CNc1nc(Cl)[nH+]c(NN(C)C)n1 ZINC000215209067 369573696 /nfs/dbraw/zinc/57/36/96/369573696.db2.gz ZALXAWOXCINAGQ-UHFFFAOYSA-N -1 2 202.649 0.455 10 0 BCAELM Cc1c(C)c(=O)n(CCC(=O)[O-])[nH]c1=O ZINC000071170462 374253042 /nfs/dbraw/zinc/25/30/42/374253042.db2.gz KFIMJZWKIZDPFO-UHFFFAOYSA-N -1 2 212.205 0.040 10 0 BCAELM O=c1nc(NCc2ccccc2)c(=O)[n-][nH]1 ZINC000045805421 183009035 /nfs/dbraw/zinc/00/90/35/183009035.db2.gz OYCIYTJHQHCYNB-UHFFFAOYSA-N -1 2 218.216 0.070 10 0 BCAELM C[C@@]1(C(=O)[O-])C=C([NH3+])C=C[C@]1(C)C(=O)[O-] ZINC000100055330 384612197 /nfs/dbraw/zinc/61/21/97/384612197.db2.gz QCKVEVPISQSMQP-ZJUUUORDSA-N -1 2 211.217 0.581 10 0 BCAELM O=C([O-])[C@H](O)c1cccc(O)c1[N+](=O)[O-] ZINC000238719993 411318592 /nfs/dbraw/zinc/31/85/92/411318592.db2.gz GXXABXIJXSLWMG-SSDOTTSWSA-N -1 2 213.145 0.418 10 0 BCAELM C[C@@H](Oc1ccc([NH3+])cc1C(=O)[O-])C(=O)[O-] ZINC000043630541 176005198 /nfs/dbraw/zinc/00/51/98/176005198.db2.gz DVRAUVGSXKHGTA-RXMQYKEDSA-N -1 2 225.200 0.819 10 0 BCAELM O=C([O-])[C@@H]1CCCC[C@@H]1c1n[nH]c(=O)[nH]1 ZINC000042040657 361930408 /nfs/dbraw/zinc/93/04/08/361930408.db2.gz PCGLNKCIMUNMPF-NTSWFWBYSA-N -1 2 211.221 0.456 10 0 BCAELM N#Cc1c(O)c(CC(=O)[O-])ccc1[N+](=O)[O-] ZINC000396139916 344615001 /nfs/dbraw/zinc/61/50/01/344615001.db2.gz WYIHPMWYZCOSBY-UHFFFAOYSA-N -1 2 222.156 0.799 10 0 BCAELM CC(C)[N@H+]1CCO[C@@H](c2nn[nH]n2)CC1 ZINC000616592522 350464815 /nfs/dbraw/zinc/46/48/15/350464815.db2.gz BIKVSWRHHBGNAS-MRVPVSSYSA-N -1 2 211.269 0.372 10 0 BCAELM O=C([O-])c1cn2ccc(C(=O)[O-])cc2[nH+]1 ZINC000075408928 384324420 /nfs/dbraw/zinc/32/44/20/384324420.db2.gz QSCBTXSRXOGDOH-UHFFFAOYSA-N -1 2 206.157 0.731 10 0 BCAELM Cc1[nH]n(-c2ccccn2)c(=O)c1CC(=O)[O-] ZINC000034972626 168135062 /nfs/dbraw/zinc/13/50/62/168135062.db2.gz UMNFOIBNIRWCNK-QMMMGPOBSA-N -1 2 233.227 0.895 10 0 BCAELM CC1(C)OC[C@H](CO[P@@](=O)([O-])O)O1 ZINC000009970256 342830172 /nfs/dbraw/zinc/83/01/72/342830172.db2.gz JUPNVAYKUHWAKQ-RXMQYKEDSA-N -1 2 212.138 0.247 10 0 BCAELM CC1(C)OC[C@H](CO[P@](=O)([O-])O)O1 ZINC000009970256 342830174 /nfs/dbraw/zinc/83/01/74/342830174.db2.gz JUPNVAYKUHWAKQ-RXMQYKEDSA-N -1 2 212.138 0.247 10 0 BCAELM COc1ccc(N)c([P@@](=O)([O-])O)c1 ZINC000059410988 343709480 /nfs/dbraw/zinc/70/94/80/343709480.db2.gz CBNZJFVDURGQGO-UHFFFAOYSA-N -1 2 203.134 0.080 10 0 BCAELM COc1ccc(N)c([P@](=O)([O-])O)c1 ZINC000059410988 343709482 /nfs/dbraw/zinc/70/94/82/343709482.db2.gz CBNZJFVDURGQGO-UHFFFAOYSA-N -1 2 203.134 0.080 10 0 BCAELM N#Cc1cc(CC(=O)[O-])c(O)cc1[N+](=O)[O-] ZINC000396148168 344621466 /nfs/dbraw/zinc/62/14/66/344621466.db2.gz MKTAETIEHNFXNH-UHFFFAOYSA-N -1 2 222.156 0.799 10 0 BCAELM COc1ccc([P@@](=O)([O-])O)cc1N ZINC000141451663 345860710 /nfs/dbraw/zinc/86/07/10/345860710.db2.gz ADEXNPNSGDGRGU-UHFFFAOYSA-N -1 2 203.134 0.080 10 0 BCAELM COc1ccc([P@](=O)([O-])O)cc1N ZINC000141451663 345860711 /nfs/dbraw/zinc/86/07/11/345860711.db2.gz ADEXNPNSGDGRGU-UHFFFAOYSA-N -1 2 203.134 0.080 10 0 BCAELM O=c1[n-]n(CCCc2ccccc2)c(=O)[nH]c1=O ZINC000143758834 350053142 /nfs/dbraw/zinc/05/31/42/350053142.db2.gz AFZTWLMBURQCEB-UHFFFAOYSA-N -1 2 247.254 0.270 10 0 BCAELM O=c1[nH]c(=O)n(CCCc2ccccc2)nc1[O-] ZINC000143758834 350053144 /nfs/dbraw/zinc/05/31/44/350053144.db2.gz AFZTWLMBURQCEB-UHFFFAOYSA-N -1 2 247.254 0.270 10 0 BCAELM Cc1nc2cc[nH]n2c(=O)c1CC(=O)[O-] ZINC000238856402 180108569 /nfs/dbraw/zinc/10/85/69/180108569.db2.gz VYDSMJPBXSJXTQ-UHFFFAOYSA-N -1 2 207.189 0.370 10 0 BCAELM Cc1[nH]c2nc(=O)[nH]c(=O)c-2cc1C(=O)[O-] ZINC000072416812 180114546 /nfs/dbraw/zinc/11/45/46/180114546.db2.gz CTBXLPAGDVPEAE-UHFFFAOYSA-N -1 2 221.172 0.030 10 0 BCAELM O=C([O-])c1cccc2cc(O)c(=O)[nH]c21 ZINC000045817439 343534961 /nfs/dbraw/zinc/53/49/61/343534961.db2.gz BXTVBYCGAGJOPF-UHFFFAOYSA-N -1 2 205.169 0.932 10 0 BCAELM N#Cc1cc(C=O)c(O)cc1CC(=O)[O-] ZINC000396135070 344612641 /nfs/dbraw/zinc/61/26/41/344612641.db2.gz GXXYMHUFLDZSAH-UHFFFAOYSA-N -1 2 205.169 0.703 10 0 BCAELM CCOC(=O)c1ccc([P@@](=O)([O-])O)cc1 ZINC000077312457 170298055 /nfs/dbraw/zinc/29/80/55/170298055.db2.gz CNSKRLSOPSXLHJ-UHFFFAOYSA-N -1 2 230.156 0.666 10 0 in-vitro BCAELM CCOC(=O)c1ccc([P@](=O)([O-])O)cc1 ZINC000077312457 170298056 /nfs/dbraw/zinc/29/80/56/170298056.db2.gz CNSKRLSOPSXLHJ-UHFFFAOYSA-N -1 2 230.156 0.666 10 0 in-vitro BCAELM COCCOCCC(C)(C(=O)[O-])C(=O)O ZINC000675052448 583301799 /nfs/dbraw/zinc/30/17/99/583301799.db2.gz FFRFZCUOSHDPGC-UHFFFAOYSA-N -1 2 220.221 0.215 10 0 BCAELM O=C([O-])Cn1[nH]c2c(c1=O)CSC2 ZINC000134554232 342866457 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