smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-n2[n-]cc(C(=O)[O-])c2=O)cc1 ZINC000071520427 178349933 /nfs/dbraw/zinc/34/99/33/178349933.db2.gz NTTMJIIKWCDBJN-UHFFFAOYSA-N -2 1 218.212 1.585 50 0 BDAAML O=C([O-])[C@@H]1c2ccccc2C[C@@H]1[P@H](=O)[O-] ZINC000013805815 342872159 /nfs/dbraw/zinc/87/21/59/342872159.db2.gz IJSGOUUQGIZPKE-DTWKUNHWSA-N -2 1 226.168 1.247 50 0 BDAAML O=C([O-])c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000003141226 347538990 /nfs/dbraw/zinc/53/89/90/347538990.db2.gz LXRKDEAFRQCTBN-VMPITWQZSA-N -2 1 249.247 1.709 50 0 BDAAML CC[C@H](Sc1nc(C)cc(=O)[n-]1)C(=O)[O-] ZINC000004819999 342752791 /nfs/dbraw/zinc/75/27/91/342752791.db2.gz AQZIIFZIPSTRAE-LURJTMIESA-N -2 1 228.273 1.034 50 0 BDAAML CCSc1nc([O-])c(CC(=O)[O-])s1 ZINC000034927045 343280862 /nfs/dbraw/zinc/28/08/62/343280862.db2.gz YTOGGNPWISOTTN-SCSAIBSYSA-N -2 1 219.287 1.212 50 0 BDAAML Cc1ccc(-n2[n-]cc(C(=O)[O-])c2=O)c(C)c1 ZINC000100489098 384644968 /nfs/dbraw/zinc/64/49/68/384644968.db2.gz ONBBGDGACSZOOB-VIFPVBQESA-N -2 1 232.239 1.337 50 0 BDAAML CC[C@@H](Sc1nc(C)cc(=O)[n-]1)C(=O)[O-] ZINC000004820000 342752803 /nfs/dbraw/zinc/75/28/03/342752803.db2.gz AQZIIFZIPSTRAE-ZCFIWIBFSA-N -2 1 228.273 1.034 50 0 BDAAML O=C([O-])[C@@H]1c2ccccc2C[C@H]1[P@H](=O)[O-] ZINC000013805821 342872241 /nfs/dbraw/zinc/87/22/41/342872241.db2.gz IJSGOUUQGIZPKE-RKDXNWHRSA-N -2 1 226.168 1.247 50 0 BDAAML CCCc1cc(=O)[n-]c(SCCC(=O)[O-])n1 ZINC000004663872 343938887 /nfs/dbraw/zinc/93/88/87/343938887.db2.gz AJUOVUWRCKPBIK-UHFFFAOYSA-N -2 1 242.300 1.289 50 0 BDAAML Cc1nc(-c2ccco2)[n-]c(=O)c1C(=O)[O-] ZINC000012981410 384344060 /nfs/dbraw/zinc/34/40/60/384344060.db2.gz RGHGISXYJTWAEH-UHFFFAOYSA-N -2 1 220.184 1.037 50 0 BDAAML O=C([O-])c1cc(=O)c2c([O-])cccc2o1 ZINC000004300832 342746437 /nfs/dbraw/zinc/74/64/37/342746437.db2.gz WXAWTEGETBBUTP-UHFFFAOYSA-N -2 1 206.153 1.197 50 0 BDAAML Cc1ccc(-c2nc(C)c(C(=O)[O-])c(=O)[n-]2)o1 ZINC000020252588 347149735 /nfs/dbraw/zinc/14/97/35/347149735.db2.gz SNVLRHYJZOWBSY-UHFFFAOYSA-N -2 1 234.211 1.345 50 0 BDAAML Cc1ccc(-n2[n-]cc(C(=O)[O-])c2=O)cc1C ZINC000100489104 384644976 /nfs/dbraw/zinc/64/49/76/384644976.db2.gz CQRWRXHYUYNACA-JTQLQIEISA-N -2 1 232.239 1.337 50 0 BDAAML Cc1cc(=O)n(-c2cc(N)cc(C(=O)[O-])c2)[n-]1 ZINC000004016138 168133774 /nfs/dbraw/zinc/13/37/74/168133774.db2.gz KXCUHCIEZOFGMZ-UHFFFAOYSA-N -2 1 233.227 1.080 50 0 BDAAML Cc1c2ccc([O-])cc2oc(=O)c1CCC(=O)[O-] ZINC000000091118 342674215 /nfs/dbraw/zinc/67/42/15/342674215.db2.gz YFGDSAVPKKKVDY-UHFFFAOYSA-N -2 1 248.234 1.824 50 0 biogenic BDAAML Cc1c2ccc([O-])cc2oc(=O)c1CC(=O)[O-] ZINC000000057614 342672132 /nfs/dbraw/zinc/67/21/32/342672132.db2.gz OOGKDHCQSZAEQI-UHFFFAOYSA-N -2 1 234.207 1.434 50 0 biogenic BDAAML Cc1cc(=O)n(-c2cccc(C(=O)[O-])c2)[n-]1 ZINC000005697443 346917589 /nfs/dbraw/zinc/91/75/89/346917589.db2.gz LTVXKUPVECLNQE-UHFFFAOYSA-N -2 1 218.212 1.172 50 0 BDAAML O=C([O-])Cn1c(-c2ccccc2)n[n-]c1=S ZINC000032099939 385130794 /nfs/dbraw/zinc/13/07/94/385130794.db2.gz LLSYGKQHAYFNCR-UHFFFAOYSA-N -2 1 235.268 1.692 50 0 BDAAML Cc1cc(=O)n(-c2ccc(C(=O)[O-])cc2)[n-]1 ZINC000018115793 168134507 /nfs/dbraw/zinc/13/45/07/168134507.db2.gz CUGBBQWDGCXWNB-UHFFFAOYSA-N -2 1 218.212 1.497 50 0 BDAAML CCSc1nc([O-])c(CC(=O)[O-])s1 ZINC000034927044 343280796 /nfs/dbraw/zinc/28/07/96/343280796.db2.gz YTOGGNPWISOTTN-BYPYZUCNSA-N -2 1 219.287 1.212 50 0 BDAAML O=C([O-])c1c([O-])c2cccc3c2n(c1=O)CCC3 ZINC000103816168 387474584 /nfs/dbraw/zinc/47/45/84/387474584.db2.gz ROAAAEHARAGBQB-UHFFFAOYSA-N -2 1 245.234 1.352 50 0 BDAAML Cc1cc(=O)[n-]c(Nc2ccc(C(=O)[O-])cc2)n1 ZINC000008700995 178204232 /nfs/dbraw/zinc/20/42/32/178204232.db2.gz MOXOHCNEDWVSIE-UHFFFAOYSA-N -2 1 245.238 1.932 50 0 BDAAML O=C([O-])c1ccc([O-])c(Br)n1 ZINC000019924559 342963604 /nfs/dbraw/zinc/96/36/04/342963604.db2.gz OEOJATAPTVINKN-UHFFFAOYSA-N -2 1 218.006 1.248 50 0 BDAAML CC(C)c1cnc2cc(=O)[n-]n2c1C(=O)[O-] ZINC000020282871 342980239 /nfs/dbraw/zinc/98/02/39/342980239.db2.gz QIBUOSGDGUHTOB-UHFFFAOYSA-N -2 1 221.216 1.257 50 0 BDAAML CCCc1cc(=O)n(-c2ccc(C(=O)[O-])cc2)[n-]1 ZINC000000618864 342690986 /nfs/dbraw/zinc/69/09/86/342690986.db2.gz WZYVGPOGJAMEHI-UHFFFAOYSA-N -2 1 246.266 1.816 50 0 BDAAML CC(C)CSc1nc([O-])c(CC(=O)[O-])s1 ZINC000034927049 200653749 /nfs/dbraw/zinc/65/37/49/200653749.db2.gz VNGXVBLOSQRYJH-ZCFIWIBFSA-N -2 1 247.341 1.848 50 0 BDAAML CCCSc1nc(C)c(CC(=O)[O-])c(=O)[n-]1 ZINC000008579884 169342317 /nfs/dbraw/zinc/34/23/17/169342317.db2.gz JALTWXNNXYRDFQ-UHFFFAOYSA-N -2 1 242.300 1.620 50 0 BDAAML O=C([O-])[C@H]1CCOc2cc([O-])c(Cl)cc21 ZINC000086029468 384980352 /nfs/dbraw/zinc/98/03/52/384980352.db2.gz ZBWHVZZJKGPNDS-YFKPBYRVSA-N -2 1 228.631 1.996 50 0 BDAAML COc1cc(-c2nn[nH]n2)cc(Cl)c1[O-] ZINC000000795910 350095090 /nfs/dbraw/zinc/09/50/90/350095090.db2.gz IEIPJRRNOSZGIS-UHFFFAOYSA-N -2 1 226.623 1.234 50 0 BDAAML O=C([O-])CSC(=S)[N-]C1CCCC1 ZINC000002799018 383986248 /nfs/dbraw/zinc/98/62/48/383986248.db2.gz HUAHQWFELFDWAO-UHFFFAOYSA-N -2 1 219.331 1.621 50 0 BDAAML O=C([O-])c1cc([O-])c(Br)cc1F ZINC000095080311 384359199 /nfs/dbraw/zinc/35/91/99/384359199.db2.gz YJWYQJFRTMPNFX-UHFFFAOYSA-N -2 1 235.008 1.992 50 0 BDAAML Cc1cc(=O)n(-c2ccc(C(=O)[O-])c(N)c2)[n-]1 ZINC000001125800 168134707 /nfs/dbraw/zinc/13/47/07/168134707.db2.gz SBMYEIMIYRGZDX-UHFFFAOYSA-N -2 1 233.227 1.080 50 0 BDAAML c1nc2cc3c(cc2[nH]1)[N-]c1nonc1[N-]3 ZINC000022204450 643536443 /nfs/dbraw/zinc/53/64/43/643536443.db2.gz NAWSSQRLMWHNDR-UHFFFAOYSA-N -2 1 214.188 1.747 50 0 BDAAML O=C([O-])c1cccc(SCc2nn[n-]n2)c1 ZINC000095221692 342763122 /nfs/dbraw/zinc/76/31/22/342763122.db2.gz XVWNYBJRYYKFFK-UHFFFAOYSA-N -2 1 236.256 1.190 50 0 BDAAML O=[PH]([O-])[C@H](C[P@H](=O)[O-])c1ccccc1 ZINC000013810113 342872200 /nfs/dbraw/zinc/87/22/00/342872200.db2.gz MHNOFMGKCCXSFD-MRVPVSSYSA-N -2 1 234.128 1.662 50 0 BDAAML O=[PH]([O-])C[C@H](c1ccccc1)[P@@H](=O)[O-] ZINC000013810113 342872201 /nfs/dbraw/zinc/87/22/01/342872201.db2.gz MHNOFMGKCCXSFD-MRVPVSSYSA-N -2 1 234.128 1.662 50 0 BDAAML O=[PH]([O-])C[C@H](c1ccccc1)[P@H](=O)[O-] ZINC000013810113 342872202 /nfs/dbraw/zinc/87/22/02/342872202.db2.gz MHNOFMGKCCXSFD-MRVPVSSYSA-N -2 1 234.128 1.662 50 0 BDAAML O=C([O-])c1ccccc1-c1n[n-]c(=S)[nH]1 ZINC000034926219 343280355 /nfs/dbraw/zinc/28/03/55/343280355.db2.gz JWOZQWKZSCWSJU-UHFFFAOYSA-N -2 1 221.241 1.459 50 0 BDAAML [O-]c1cc(Cl)c([O-])c2nsnc21 ZINC000005172024 183257672 /nfs/dbraw/zinc/25/76/72/183257672.db2.gz KUPKFVDPPHXGCQ-UHFFFAOYSA-N -2 1 202.622 1.756 50 0 BDAAML Cc1nc(-c2ccccc2)[n-]c(=O)c1C(=O)[O-] ZINC000019473227 398313546 /nfs/dbraw/zinc/31/35/46/398313546.db2.gz MGSDIYMKRAYWNB-UHFFFAOYSA-N -2 1 230.223 1.444 50 0 BDAAML O=C([O-])CC[P@@](=O)([O-])[C@H]1CCCC[C@@H]1O ZINC000004837166 385009300 /nfs/dbraw/zinc/00/93/00/385009300.db2.gz CVQXBBSODAEBOP-YUMQZZPRSA-N -2 1 236.204 1.035 50 0 BDAAML O=[P@]([O-])(O)Cc1c(F)cccc1F ZINC000114134423 384026351 /nfs/dbraw/zinc/02/63/51/384026351.db2.gz BNNGITGCJOYNHF-UHFFFAOYSA-N -2 1 208.100 1.643 50 0 BDAAML CC(C)[C@H]([N-]C(=O)C(F)(F)C(F)F)C(=O)[O-] ZINC000178283040 384748978 /nfs/dbraw/zinc/74/89/78/384748978.db2.gz SIEKGVVZRXDZED-BYPYZUCNSA-N -2 1 245.172 1.112 50 0 BDAAML O=C([O-])CC[P@@](=O)([O-])[C@@H]1CCCC[C@@H]1O ZINC000004837167 385008964 /nfs/dbraw/zinc/00/89/64/385008964.db2.gz CVQXBBSODAEBOP-JGVFFNPUSA-N -2 1 236.204 1.035 50 0 BDAAML O=C(c1ccccc1[O-])c1c([O-])[nH]c(=O)[nH]c1=O ZINC000103561346 387474470 /nfs/dbraw/zinc/47/44/70/387474470.db2.gz DAXMTRRVQMYPSY-UHFFFAOYSA-N -2 1 248.194 1.072 50 0 BDAAML CC(C)Sc1nc([O-])c(CC(=O)[O-])s1 ZINC000034927046 167320587 /nfs/dbraw/zinc/32/05/87/167320587.db2.gz LHXKFCDPAQNFAP-YFKPBYRVSA-N -2 1 233.314 1.601 50 0 BDAAML Cc1cc(=O)n(-c2ccc(C(=O)[O-])cc2)[n-]1 ZINC000004949419 342754995 /nfs/dbraw/zinc/75/49/95/342754995.db2.gz UCPCNLOLCYTUOE-UHFFFAOYSA-N -2 1 218.212 1.172 50 0 BDAAML CC(C)CSc1nc([O-])c(CC(=O)[O-])s1 ZINC000034927048 343281012 /nfs/dbraw/zinc/28/10/12/343281012.db2.gz VNGXVBLOSQRYJH-LURJTMIESA-N -2 1 247.341 1.848 50 0 BDAAML Cc1cc(=O)n(-c2cccc(C(=O)[O-])c2)[n-]1 ZINC000100487809 178201203 /nfs/dbraw/zinc/20/12/03/178201203.db2.gz RHGNQQFSCGTZBC-UHFFFAOYSA-N -2 1 218.212 1.585 50 0 BDAAML CC(C)c1cc(=O)[n-]c(S[C@H](C)C(=O)[O-])n1 ZINC000004943275 342754757 /nfs/dbraw/zinc/75/47/57/342754757.db2.gz RXYWHDHZEVZLCP-ZCFIWIBFSA-N -2 1 242.300 1.459 50 0 BDAAML O=C([O-])Cc1cc(=O)[n-]c(-c2ccccc2F)n1 ZINC000058036983 388372979 /nfs/dbraw/zinc/37/29/79/388372979.db2.gz WTJTYIZIXZACBF-UHFFFAOYSA-N -2 1 248.213 1.203 50 0 BDAAML O=C([O-])c1cc2c(Cl)nc(Cl)[n-]c-2n1 ZINC000238637746 490155439 /nfs/dbraw/zinc/15/54/39/490155439.db2.gz PLENHKVVLSUDKQ-UHFFFAOYSA-N -2 1 232.026 1.963 50 0 BDAAML O=C([O-])c1c[n-]n(-c2cc(F)cc(F)c2)c1=O ZINC000575602587 343591770 /nfs/dbraw/zinc/59/17/70/343591770.db2.gz OVDSNRLISZFBLW-UHFFFAOYSA-N -2 1 240.165 1.554 50 0 BDAAML O=C([O-])c1c[n-]n(-c2ccccc2)c1=O ZINC000095531994 384380810 /nfs/dbraw/zinc/38/08/10/384380810.db2.gz JFDZGUYZVCHRIG-UHFFFAOYSA-N -2 1 204.185 1.276 50 0 BDAAML O=C([O-])c1cc2[n-]c(Cl)nc(Cl)c-2n1 ZINC000221512466 386003851 /nfs/dbraw/zinc/00/38/51/386003851.db2.gz KDGOTZJTOUBOKU-UHFFFAOYSA-N -2 1 232.026 1.963 50 0 BDAAML Cc1cc([O-])c2c(C)c(CC(=O)[O-])c(=O)oc2c1 ZINC000005547097 178196954 /nfs/dbraw/zinc/19/69/54/178196954.db2.gz RHUMIIZFEHDIKT-UHFFFAOYSA-N -2 1 248.234 1.743 50 0 biogenic BDAAML CCc1c(C)nc(SCC(=O)[O-])[n-]c1=O ZINC000026420826 343104910 /nfs/dbraw/zinc/10/49/10/343104910.db2.gz QWSHBMYGGACYGT-UHFFFAOYSA-N -2 1 228.273 1.230 50 0 BDAAML O=C1NC(=O)/C(=C\c2ccc(O)c(Cl)c2)N1 ZINC000013942006 188343831 /nfs/dbraw/zinc/34/38/31/188343831.db2.gz NTGFRCCWVXVTOT-QPJJXVBHSA-N -2 1 238.630 1.226 50 0 BDAAML Cc1c(C(=O)[O-])sc2n[n-]c(=S)n12 ZINC000068593535 384002874 /nfs/dbraw/zinc/00/28/74/384002874.db2.gz RVHKKUGGPFYLAX-UHFFFAOYSA-N -2 1 215.259 1.460 50 0 BDAAML CC(C)=CCO[P@@](=O)([O-])O[P@@](=O)([O-])O ZINC000008215740 384196699 /nfs/dbraw/zinc/19/66/99/384196699.db2.gz CBIDRCWHNCKSTO-UHFFFAOYSA-N -2 1 246.092 1.179 50 0 endogenous,in-man BDAAML CC(C)=CCO[P@@](=O)([O-])O[P@](=O)([O-])O ZINC000008215740 384196705 /nfs/dbraw/zinc/19/67/05/384196705.db2.gz CBIDRCWHNCKSTO-UHFFFAOYSA-N -2 1 246.092 1.179 50 0 endogenous,in-man BDAAML O=C([O-])[C@H](Cc1ccccc1)[P@H](=O)[O-] ZINC000018196437 384985737 /nfs/dbraw/zinc/98/57/37/384985737.db2.gz SXOGJOZEBICRIY-QMMMGPOBSA-N -2 1 214.157 1.149 50 0 BDAAML CC(=NNc1[n-]c(=O)nc2ccccc21)C(=O)[O-] ZINC000254377623 388713658 /nfs/dbraw/zinc/71/36/58/388713658.db2.gz DUBBDKWTKGPKAF-UHFFFAOYSA-N -2 1 246.226 1.208 50 0 BDAAML Cc1cc(=O)n(-c2ccc(C(=O)[O-])cc2)[n-]1 ZINC000100487918 178201176 /nfs/dbraw/zinc/20/11/76/178201176.db2.gz WVUSFTYCRLXIOI-UHFFFAOYSA-N -2 1 218.212 1.585 50 0 BDAAML O=C([O-])c1cc2ccc([O-])cc2oc1=O ZINC000000058026 342672039 /nfs/dbraw/zinc/67/20/39/342672039.db2.gz LKLWLDOUZJEHDY-UHFFFAOYSA-N -2 1 206.153 1.197 50 0 biogenic BDAAML CC(C)Cc1nc(C(=O)[O-])c(C(=O)[O-])[nH]1 ZINC000238177598 537816869 /nfs/dbraw/zinc/81/68/69/537816869.db2.gz QYEKTZXSICUQCC-UHFFFAOYSA-N -2 1 212.205 1.005 50 0 BDAAML Cc1ccc(-n2[n-]cc(C(=O)[O-])c2=O)c(C)c1 ZINC000100489094 384644982 /nfs/dbraw/zinc/64/49/82/384644982.db2.gz ONBBGDGACSZOOB-SECBINFHSA-N -2 1 232.239 1.337 50 0 BDAAML O=C([O-])CNC(=O)c1cc2ccccc2cc1[O-] ZINC000000072530 388520960 /nfs/dbraw/zinc/52/09/60/388520960.db2.gz NBCRYERAYJIPBX-UHFFFAOYSA-N -2 1 245.234 1.360 50 0 BDAAML Cc1cc(=O)oc2cc([O-])c(CCC(=O)[O-])cc12 ZINC000011764626 370751234 /nfs/dbraw/zinc/75/12/34/370751234.db2.gz DYXPGFOHADKNAQ-UHFFFAOYSA-N -2 1 248.234 1.824 50 0 biogenic BDAAML O=C([O-])c1nc(-c2ccccc2)[nH]c1C(=O)[O-] ZINC000000189552 368515808 /nfs/dbraw/zinc/51/58/08/368515808.db2.gz GTYWKHXMYZVFSU-UHFFFAOYSA-N -2 1 232.195 1.473 50 0 in-vitro BDAAML O=[PH]([O-])[C@@H](C[P@H](=O)[O-])c1ccccc1 ZINC000018196441 369993637 /nfs/dbraw/zinc/99/36/37/369993637.db2.gz MHNOFMGKCCXSFD-QMMMGPOBSA-N -2 1 234.128 1.662 50 0 BDAAML O=[PH]([O-])C[C@@H](c1ccccc1)[P@@H](=O)[O-] ZINC000018196441 369993642 /nfs/dbraw/zinc/99/36/42/369993642.db2.gz MHNOFMGKCCXSFD-QMMMGPOBSA-N -2 1 234.128 1.662 50 0 BDAAML O=[PH]([O-])C[C@@H](c1ccccc1)[P@H](=O)[O-] ZINC000018196441 369993644 /nfs/dbraw/zinc/99/36/44/369993644.db2.gz MHNOFMGKCCXSFD-QMMMGPOBSA-N -2 1 234.128 1.662 50 0 BDAAML CCc1cc(=O)oc2cc(O)cc([O-])c12 ZINC000005908522 384137205 /nfs/dbraw/zinc/13/72/05/384137205.db2.gz YSXZYOIJQXZLGI-UHFFFAOYSA-N -2 1 206.197 1.767 50 0 BDAAML Cc1ccc(-n2[n-]cc(C(=O)[O-])c2=O)cc1C ZINC000100489101 384644718 /nfs/dbraw/zinc/64/47/18/384644718.db2.gz CQRWRXHYUYNACA-SNVBAGLBSA-N -2 1 232.239 1.337 50 0 BDAAML O=C([O-])[C@@H]1CCOc2cc([O-])c(Cl)cc21 ZINC000086029474 384979937 /nfs/dbraw/zinc/97/99/37/384979937.db2.gz ZBWHVZZJKGPNDS-RXMQYKEDSA-N -2 1 228.631 1.996 50 0 BDAAML CC(C)c1cc(=O)[n-]c(SCC(=O)[O-])n1 ZINC000004943267 342754715 /nfs/dbraw/zinc/75/47/15/342754715.db2.gz HOSYMAZROFACBF-UHFFFAOYSA-N -2 1 228.273 1.070 50 0 BDAAML O=C([O-])c1ccc(C=C2SC(=O)[N-]C2=O)cc1 ZINC000012504753 188279839 /nfs/dbraw/zinc/27/98/39/188279839.db2.gz LXRKDEAFRQCTBN-YVMONPNESA-N -2 1 249.247 1.709 50 0 BDAAML O=C([O-])Cn1c(-c2ccco2)n[n-]c1=S ZINC000032099940 385131439 /nfs/dbraw/zinc/13/14/39/385131439.db2.gz CCEBIFFCYWPJFW-UHFFFAOYSA-N -2 1 225.229 1.285 50 0 BDAAML CCOP(=O)([O-])O[P@@](=O)([O-])OCC ZINC000005463312 342764229 /nfs/dbraw/zinc/76/42/29/342764229.db2.gz RUZMUTWCUZLWQU-UHFFFAOYSA-N -2 1 234.081 1.277 50 0 BDAAML Cc1nc(SC(C)(C)C(=O)[O-])[n-]c(=O)c1C ZINC000014628895 180029053 /nfs/dbraw/zinc/02/90/53/180029053.db2.gz SNXOBCGUUZXXAU-UHFFFAOYSA-N -2 1 242.300 1.342 50 0 BDAAML Cc1nc(SC(C)C)[n-]c(=O)c1CC(=O)[O-] ZINC000004992660 384094935 /nfs/dbraw/zinc/09/49/35/384094935.db2.gz VDAYCDKSOMUFFX-UHFFFAOYSA-N -2 1 242.300 1.206 50 0 BDAAML O=C([O-])[C@@H](Cc1ccccc1)[P@H](=O)[O-] ZINC000018196435 384985795 /nfs/dbraw/zinc/98/57/95/384985795.db2.gz SXOGJOZEBICRIY-MRVPVSSYSA-N -2 1 214.157 1.149 50 0 BDAAML Cc1cc(=O)n(-c2ccccc2C(=O)[O-])[n-]1 ZINC000031892425 168135004 /nfs/dbraw/zinc/13/50/04/168135004.db2.gz QCEWKNJIXJIIDW-UHFFFAOYSA-N -2 1 218.212 1.497 50 0 BDAAML O=C([O-])c1cnc(COc2ccccc2)[n-]c1=O ZINC000020134276 342970860 /nfs/dbraw/zinc/97/08/60/342970860.db2.gz HGFAMXXFTBIGOY-UHFFFAOYSA-N -2 1 246.222 1.047 50 0 BDAAML O=C([O-])CCCCC[N-]C(=O)C(F)(F)F ZINC000001732853 383931660 /nfs/dbraw/zinc/93/16/60/383931660.db2.gz FGUZMCXMRNWZPT-UHFFFAOYSA-N -2 1 227.182 1.310 50 0 in-vitro BDAAML O=C([O-])c1cc(=O)n(-c2ccc(Cl)cc2)[n-]1 ZINC000100010326 386811425 /nfs/dbraw/zinc/81/14/25/386811425.db2.gz KTMYXXQWWSANLJ-UHFFFAOYSA-N -2 1 238.630 1.930 50 0 BDAAML CC(C)c1cc(=O)[n-]c(S[C@@H](C)C(=O)[O-])n1 ZINC000004943274 342754685 /nfs/dbraw/zinc/75/46/85/342754685.db2.gz RXYWHDHZEVZLCP-LURJTMIESA-N -2 1 242.300 1.459 50 0 BDAAML CC(=O)c1c(C)oc2cc([O-])cc([O-])c2c1=O ZINC000000481596 383872858 /nfs/dbraw/zinc/87/28/58/383872858.db2.gz JPJLOHCYWXTCCN-UHFFFAOYSA-N -2 1 234.207 1.715 50 0 BDAAML O=C([O-])CC[P@@](=O)([O-])[C@H]1CCCC[C@H]1O ZINC000004402572 384347232 /nfs/dbraw/zinc/34/72/32/384347232.db2.gz CVQXBBSODAEBOP-SFYZADRCSA-N -2 1 236.204 1.035 50 0 BDAAML O=C([O-])c1cc(=O)n(-c2ccc(Cl)cc2)[n-]1 ZINC000020134351 342971124 /nfs/dbraw/zinc/97/11/24/342971124.db2.gz BTUDGWWRQVTVDT-UHFFFAOYSA-N -2 1 238.630 1.517 50 0 BDAAML O=C([O-])CC[P@@](=O)([O-])[C@@H]1CCCC[C@H]1O ZINC000004837165 385009679 /nfs/dbraw/zinc/00/96/79/385009679.db2.gz CVQXBBSODAEBOP-HTQZYQBOSA-N -2 1 236.204 1.035 50 0 BDAAML O=C([O-])c1cccc(C=C2NC(=S)[N-]C2=O)c1 ZINC000034911454 342732672 /nfs/dbraw/zinc/73/26/72/342732672.db2.gz JFMLUIXJILKSSI-YVMONPNESA-N -2 1 248.263 1.141 50 0 BDAAML Cc1cc(=O)n(-c2cccc(C(=O)[O-])c2)[n-]1 ZINC000018217628 168133474 /nfs/dbraw/zinc/13/34/74/168133474.db2.gz ZAHMVJOIEBCBPB-UHFFFAOYSA-N -2 1 218.212 1.497 50 0 BDAAML O=C([O-])c1cc(=O)n(-c2ccc(F)cc2)[n-]1 ZINC000038478126 343375432 /nfs/dbraw/zinc/37/54/32/343375432.db2.gz VJEBXHBTKLPUQG-UHFFFAOYSA-N -2 1 222.175 1.003 50 0 BDAAML O=C([O-])c1cc(Br)cc([O-])c1F ZINC000261494161 491106881 /nfs/dbraw/zinc/10/68/81/491106881.db2.gz RHANSFOBTGNDQC-UHFFFAOYSA-N -2 1 235.008 1.992 50 0 BDAAML O=C([O-])Cc1n[n-]c(=S)n1Cc1ccccc1 ZINC000007777886 384187487 /nfs/dbraw/zinc/18/74/87/384187487.db2.gz IWYFNJQFRWABIB-UHFFFAOYSA-N -2 1 249.295 1.616 50 0 BDAAML O=C([O-])c1cnc(Nc2ccccc2)[n-]c1=O ZINC000059356027 386737772 /nfs/dbraw/zinc/73/77/72/386737772.db2.gz SJMUNPNTQZRZOS-UHFFFAOYSA-N -2 1 231.211 1.624 50 0 BDAAML O=C([O-])Cc1cc(=O)oc2cc([O-])ccc12 ZINC000000153920 387483937 /nfs/dbraw/zinc/48/39/37/387483937.db2.gz BNHPMQBVNXMPDU-UHFFFAOYSA-N -2 1 220.180 1.126 50 0 biogenic,in-vitro BDAAML CC(C)Sc1nc([O-])c(CC(=O)[O-])s1 ZINC000034927047 167321120 /nfs/dbraw/zinc/32/11/20/167321120.db2.gz LHXKFCDPAQNFAP-RXMQYKEDSA-N -2 1 233.314 1.601 50 0 BDAAML