smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)Nc1cc([O-])c2nonc2c1[O-] ZINC000000492315 346863850 /nfs/dbraw/zinc/86/38/50/346863850.db2.gz ICUYWQDPJSRQSZ-UHFFFAOYSA-N -2 1 209.161 0.592 50 0 BCAAML O=C([O-])[C@@H](Cc1ccccc1)c1nnn[n-]1 ZINC000040457350 343404755 /nfs/dbraw/zinc/40/47/55/343404755.db2.gz FLZJMDPZQZUGSD-QMMMGPOBSA-N -2 1 218.216 0.611 50 0 BCAAML O=C([O-])c1cc(Nc2nccc(=O)[n-]2)ccc1O ZINC000073647912 388461548 /nfs/dbraw/zinc/46/15/48/388461548.db2.gz IWOPKSPQHNLODY-UHFFFAOYSA-N -2 1 247.210 0.917 50 0 BCAAML Cc1cc(=O)[n-]c(S[C@H](C)C(=O)[O-])n1 ZINC000004992710 342755962 /nfs/dbraw/zinc/75/59/62/342755962.db2.gz XKHMCYLUZMJEIA-RXMQYKEDSA-N -2 1 214.246 0.644 50 0 BCAAML CC[C@@H](Sc1nc(N)cc(=O)[n-]1)C(=O)[O-] ZINC000004992712 342756018 /nfs/dbraw/zinc/75/60/18/342756018.db2.gz KDVULTCYNHIFAD-SCSAIBSYSA-N -2 1 229.261 0.307 50 0 BCAAML CCSc1nc(C)c(CC(=O)[O-])c(=O)[n-]1 ZINC000006678124 342780918 /nfs/dbraw/zinc/78/09/18/342780918.db2.gz SFWHLXMGUPJZPD-UHFFFAOYSA-N -2 1 228.273 0.817 50 0 BCAAML O=C([O-])c1cccc(C[P@@](=O)([O-])O)n1 ZINC000034963090 345846931 /nfs/dbraw/zinc/84/69/31/345846931.db2.gz HIDJRVUSOKZHOS-UHFFFAOYSA-N -2 1 217.117 0.458 50 0 in-vitro BCAAML O=C([O-])c1c[n-]n(-c2ccccc2)c1=O ZINC000100484775 384642988 /nfs/dbraw/zinc/64/29/88/384642988.db2.gz DWTODFKYFNAIHO-MRVPVSSYSA-N -2 1 204.185 0.720 50 0 BCAAML O=C([O-])c1c[n-]n(-c2ccccc2F)c1=O ZINC000100489089 384644796 /nfs/dbraw/zinc/64/47/96/384644796.db2.gz HNSQHONMGXNLJD-LURJTMIESA-N -2 1 222.175 0.859 50 0 BCAAML Cc1nc2[n-]c(C(=O)[O-])nn2c(=O)c1Cl ZINC000004911663 342754433 /nfs/dbraw/zinc/75/44/33/342754433.db2.gz XQJZOLVGFBQNHS-UHFFFAOYSA-N -2 1 228.595 0.078 50 0 BCAAML CSc1nc(C)c(CCC(=O)[O-])c(=O)[n-]1 ZINC000009517200 342820221 /nfs/dbraw/zinc/82/02/21/342820221.db2.gz YIGOSKUSWLSRAH-UHFFFAOYSA-N -2 1 228.273 0.817 50 0 BCAAML COP(=O)([O-])O[P@@](=O)([O-])OC ZINC000013520242 342867278 /nfs/dbraw/zinc/86/72/78/342867278.db2.gz BPNLLIHZSAFABG-UHFFFAOYSA-N -2 1 206.027 0.497 50 0 BCAAML O=C([O-])[C@H]1c2ccccc2C[C@H]1[P@@](=O)([O-])O ZINC000020476870 342986539 /nfs/dbraw/zinc/98/65/39/342986539.db2.gz KKSDRURVDFGMTQ-BDAKNGLRSA-N -2 1 242.167 0.957 50 0 BCAAML O=C([O-])Cc1cc(=O)oc2cc(O)cc([O-])c12 ZINC000005234694 384105444 /nfs/dbraw/zinc/10/54/44/384105444.db2.gz WVYIHVIEQRZMLS-UHFFFAOYSA-N -2 1 236.179 0.831 50 0 BCAAML O=C([O-])c1c[n-]n(-c2ccccc2F)c1=O ZINC000100489085 384644930 /nfs/dbraw/zinc/64/49/30/384644930.db2.gz HNSQHONMGXNLJD-ZCFIWIBFSA-N -2 1 222.175 0.859 50 0 BCAAML O=C([O-])Cn1c(-c2cc[nH]n2)n[n-]c1=S ZINC000005790709 386563493 /nfs/dbraw/zinc/56/34/93/386563493.db2.gz PFBBJGUUVANPLT-UHFFFAOYSA-N -2 1 225.233 0.415 50 0 BCAAML CS(=O)(=O)[N-]c1ccc(C(=O)[O-])cn1 ZINC000041042294 388696380 /nfs/dbraw/zinc/69/63/80/388696380.db2.gz NCLLBFUFTPPKAP-UHFFFAOYSA-N -2 1 216.218 0.151 50 0 BCAAML CSc1ncc(CC(=O)[O-])c(=O)[n-]1 ZINC000022123994 343040375 /nfs/dbraw/zinc/04/03/75/343040375.db2.gz NCQKNICRGJMBGC-UHFFFAOYSA-N -2 1 200.219 0.119 50 0 BCAAML Cc1nc(C)c([N+](=O)[O-])c([O-])c1C(=O)[O-] ZINC000048532986 368377334 /nfs/dbraw/zinc/37/73/34/368377334.db2.gz OFKMRZGBJBSIKU-UHFFFAOYSA-N -2 1 212.161 0.598 50 0 BCAAML O=C([O-])CN(CC(=O)[O-])Cc1ccccc1 ZINC000000155988 383836701 /nfs/dbraw/zinc/83/67/01/383836701.db2.gz SZQUPQVVCLFZLC-UHFFFAOYSA-N -2 1 223.228 0.658 50 0 BCAAML O=C([O-])c1ccc2ncc(C(=O)[O-])c(O)c2c1 ZINC000000117358 342675425 /nfs/dbraw/zinc/67/54/25/342675425.db2.gz RRVYECNSCSEVEW-UHFFFAOYSA-N -2 1 233.179 0.925 50 0 BCAAML CCCc1cc(=O)[n-]c(SCC(=O)[O-])n1 ZINC000005012979 342756540 /nfs/dbraw/zinc/75/65/40/342756540.db2.gz JDCKXGBXTQJEJN-UHFFFAOYSA-N -2 1 228.273 0.899 50 0 BCAAML O=C([O-])[C@@H]1c2ccccc2C[C@H]1[P@@](=O)([O-])O ZINC000020476872 342986871 /nfs/dbraw/zinc/98/68/71/342986871.db2.gz KKSDRURVDFGMTQ-RKDXNWHRSA-N -2 1 242.167 0.957 50 0 BCAAML O=C([O-])Cc1cc(=O)n(-c2ccccc2)[n-]1 ZINC000100341481 384636404 /nfs/dbraw/zinc/63/64/04/384636404.db2.gz XSVJIEWMMLZJCG-UHFFFAOYSA-N -2 1 218.212 0.793 50 0 BCAAML CSc1nc(C)c(CC(=O)[O-])c(=O)[n-]1 ZINC000004938439 175587334 /nfs/dbraw/zinc/58/73/34/175587334.db2.gz XWJGPBBBMCKMGR-UHFFFAOYSA-N -2 1 214.246 0.427 50 0 BCAAML CC(C)[C@H](SCc1nn[n-]n1)C(=O)[O-] ZINC000308647825 259303069 /nfs/dbraw/zinc/30/30/69/259303069.db2.gz IGKUQQDFWGPEAP-LURJTMIESA-N -2 1 216.266 0.542 50 0 BCAAML O=C([O-])[C@H]1c2ccccc2C[C@@H]1[P@@](=O)([O-])O ZINC000020476865 342986648 /nfs/dbraw/zinc/98/66/48/342986648.db2.gz KKSDRURVDFGMTQ-IUCAKERBSA-N -2 1 242.167 0.957 50 0 BCAAML O=C([O-])c1ccc(OCc2nn[n-]n2)cc1 ZINC000038478310 343375657 /nfs/dbraw/zinc/37/56/57/343375657.db2.gz DJUCOBREGDVEJG-UHFFFAOYSA-N -2 1 220.188 0.477 50 0 BCAAML O=C([O-])c1c(-c2ccccc2)nnn1[O-] ZINC000019737094 188281721 /nfs/dbraw/zinc/28/17/21/188281721.db2.gz YSHIOPVTMVFPES-UHFFFAOYSA-N -2 1 205.173 0.881 50 0 BCAAML Cc1cc(=O)[n-]c(SCC(=O)[O-])n1 ZINC000011565505 384290223 /nfs/dbraw/zinc/29/02/23/384290223.db2.gz LVGJFVUANDOIKJ-UHFFFAOYSA-N -2 1 200.219 0.667 50 0 BCAAML CSc1nc([O-])c(CC(=O)[O-])s1 ZINC000034927043 398017871 /nfs/dbraw/zinc/01/78/71/398017871.db2.gz CDLKLJAEUQODBU-GSVOUGTGSA-N -2 1 205.260 0.822 50 0 BCAAML C[C@@H](Sc1nc2[nH]cnc2c(=O)[n-]1)C(=O)[O-] ZINC000033324846 176010689 /nfs/dbraw/zinc/01/06/89/176010689.db2.gz ICQQUVZMTYAUDC-GSVOUGTGSA-N -2 1 240.244 0.211 50 0 BCAAML O=C([O-])c1ccccc1OCc1nn[n-]n1 ZINC000045919555 343535617 /nfs/dbraw/zinc/53/56/17/343535617.db2.gz WCUYWRVORHNWNL-UHFFFAOYSA-N -2 1 220.188 0.477 50 0 BCAAML Cc1nc2cc(=O)[n-]n2c(C)c1CCC(=O)[O-] ZINC000031775948 180075807 /nfs/dbraw/zinc/07/58/07/180075807.db2.gz SBGWVFWDRJOBGJ-UHFFFAOYSA-N -2 1 235.243 0.657 50 0 BCAAML C[C@H](C(=O)[O-])n1c(-c2cc[nH]n2)n[n-]c1=S ZINC000005800267 350811464 /nfs/dbraw/zinc/81/14/64/350811464.db2.gz QDSVUNZOTXYOMU-SCSAIBSYSA-N -2 1 239.260 0.976 50 0 BCAAML O=C(O)c1c([O-])[n-]c2ccccc2c1=O ZINC000018041859 357713107 /nfs/dbraw/zinc/71/31/07/357713107.db2.gz JEBJIWLJHQOTIA-UHFFFAOYSA-N -2 1 205.169 0.932 50 0 in-vitro BCAAML O=C([O-])c1c(=O)[nH]c2ccccc2c1[O-] ZINC000018041859 357713110 /nfs/dbraw/zinc/71/31/10/357713110.db2.gz JEBJIWLJHQOTIA-UHFFFAOYSA-N -2 1 205.169 0.932 50 0 in-vitro BCAAML O=C([O-])Cc1c([O-])[nH]c2ccccc2c1=O ZINC000018137170 384882509 /nfs/dbraw/zinc/88/25/09/384882509.db2.gz PYXNSMSPALGSSA-UHFFFAOYSA-N -2 1 219.196 0.861 50 0 BCAAML C[C@H](Sc1nc2[nH]cnc2c(=O)[n-]1)C(=O)[O-] ZINC000033324847 177030285 /nfs/dbraw/zinc/03/02/85/177030285.db2.gz ICQQUVZMTYAUDC-VKHMYHEASA-N -2 1 240.244 0.211 50 0 BCAAML CCc1cc(=O)[n-]c(SCC(=O)[O-])n1 ZINC000011919806 342844588 /nfs/dbraw/zinc/84/45/88/342844588.db2.gz FZZDPYMTZJBNNW-UHFFFAOYSA-N -2 1 214.246 0.509 50 0 BCAAML CCc1c(C(=O)[O-])cnc2cc(=O)[n-]n21 ZINC000020283112 342980387 /nfs/dbraw/zinc/98/03/87/342980387.db2.gz PYNPYZGKSOKJMJ-UHFFFAOYSA-N -2 1 207.189 0.696 50 0 BCAAML CCc1cc(=O)[n-]c(-n2ncc(C(=O)[O-])c2C)n1 ZINC000026421879 343104734 /nfs/dbraw/zinc/10/47/34/343104734.db2.gz SGOOWXQFITXWNM-UHFFFAOYSA-N -2 1 248.242 0.525 50 0 BCAAML O=C([O-])Cc1ccc(OCc2nn[n-]n2)cc1 ZINC000010336007 374291271 /nfs/dbraw/zinc/29/12/71/374291271.db2.gz DDBYCKIQKOLAIK-UHFFFAOYSA-N -2 1 234.215 0.406 50 0 BCAAML Cc1nc(-c2ccccn2)[n-]c(=O)c1CC(=O)[O-] ZINC000036379565 383901452 /nfs/dbraw/zinc/90/14/52/383901452.db2.gz BPASQMVGYLCXTI-UHFFFAOYSA-N -2 1 245.238 0.767 50 0 BCAAML O=C([O-])CC[P@](=O)([O-])CN1CCOCC1 ZINC000000219327 384270205 /nfs/dbraw/zinc/27/02/05/384270205.db2.gz WOEMKPIJQHJBGS-UHFFFAOYSA-N -2 1 237.192 0.021 50 0 BCAAML O=C([O-])CC[P@](=O)([O-])[C@H]1COC(=O)C1 ZINC000020024828 384567783 /nfs/dbraw/zinc/56/77/83/384567783.db2.gz PNGCZKCVQPRSOB-RXMQYKEDSA-N -2 1 222.133 0.047 50 0 BCAAML COc1ccc(C[C@H](C(=O)[O-])c2nnn[n-]2)cc1 ZINC000040457352 175116502 /nfs/dbraw/zinc/11/65/02/175116502.db2.gz ULMLGYABOLVNPX-VIFPVBQESA-N -2 1 248.242 0.619 50 0 BCAAML O=C([O-])c1cnc(-c2ccccn2)[n-]c1=O ZINC000020272795 342979685 /nfs/dbraw/zinc/97/96/85/342979685.db2.gz XIXAYTYRVOIVMM-UHFFFAOYSA-N -2 1 217.184 0.530 50 0 BCAAML O=C([O-])[C@H](Cc1ccccc1)c1nnn[n-]1 ZINC000040457351 343404610 /nfs/dbraw/zinc/40/46/10/343404610.db2.gz FLZJMDPZQZUGSD-MRVPVSSYSA-N -2 1 218.216 0.611 50 0 BCAAML Cc1cnc(SCC(=O)[O-])[n-]c1=O ZINC000043191097 343465325 /nfs/dbraw/zinc/46/53/25/343465325.db2.gz IHRZZRVRGSSKSK-UHFFFAOYSA-N -2 1 200.219 0.255 50 0 BCAAML Cc1nc(SCC(=O)[O-])[n-]c(=O)c1C ZINC000020395658 180031548 /nfs/dbraw/zinc/03/15/48/180031548.db2.gz XRCQOLSWSMTUSO-UHFFFAOYSA-N -2 1 214.246 0.976 50 0 BCAAML Cc1nc2[n-]cnn2c(=O)c1CCC(=O)[O-] ZINC000090411318 180116241 /nfs/dbraw/zinc/11/62/41/180116241.db2.gz QGCFYBBRGUKZNN-UHFFFAOYSA-N -2 1 222.204 0.156 50 0 BCAAML O=C([O-])Cc1cnc(-c2ccccn2)[n-]c1=O ZINC000222643657 368402473 /nfs/dbraw/zinc/40/24/73/368402473.db2.gz CZANIHRAUUVNAD-UHFFFAOYSA-N -2 1 231.211 0.459 50 0 BCAAML O=C([O-])CCCNC(=O)c1cncc([O-])c1 ZINC000001533049 383902650 /nfs/dbraw/zinc/90/26/50/383902650.db2.gz SLNRADBTOAQAHM-UHFFFAOYSA-N -2 1 224.216 0.382 50 0 BCAAML O=C([O-])CSc1nc2c(c(=O)[n-]1)CCC2 ZINC000020395642 388765391 /nfs/dbraw/zinc/76/53/91/388765391.db2.gz UIKHCYNIFJIBNU-UHFFFAOYSA-N -2 1 226.257 0.435 50 0 BCAAML CC(C)[C@@H](SCc1nn[n-]n1)C(=O)[O-] ZINC000308647826 259303116 /nfs/dbraw/zinc/30/31/16/259303116.db2.gz IGKUQQDFWGPEAP-ZCFIWIBFSA-N -2 1 216.266 0.542 50 0 BCAAML O=C([O-])[C@@H]1CCCN1C(=O)c1cncc([O-])c1 ZINC000000303652 342682883 /nfs/dbraw/zinc/68/28/83/342682883.db2.gz UAHAFFHHKJANMD-VIFPVBQESA-N -2 1 236.227 0.476 50 0 BCAAML Cc1cc(=O)[n-]c(S[C@@H](C)C(=O)[O-])n1 ZINC000004992709 342755905 /nfs/dbraw/zinc/75/59/05/342755905.db2.gz XKHMCYLUZMJEIA-YFKPBYRVSA-N -2 1 214.246 0.644 50 0 BCAAML Cc1cc(=O)[n-]c(SCCC(=O)[O-])n1 ZINC000005052727 342757032 /nfs/dbraw/zinc/75/70/32/342757032.db2.gz OHXCUDNQSRMZCI-UHFFFAOYSA-N -2 1 214.246 0.645 50 0 BCAAML O=C([O-])c1cnc(-c2cccnc2)[n-]c1=O ZINC000020272790 342979472 /nfs/dbraw/zinc/97/94/72/342979472.db2.gz QDGGSJLEYZDGMR-UHFFFAOYSA-N -2 1 217.184 0.530 50 0 BCAAML CSc1nc(CC(=O)[O-])cc(=O)[n-]1 ZINC000032918844 343244623 /nfs/dbraw/zinc/24/46/23/343244623.db2.gz ICPCLVHJKMLUMS-UHFFFAOYSA-N -2 1 200.219 0.119 50 0 BCAAML O=c1[n-]cnc([O-])c1I ZINC000085225006 183011762 /nfs/dbraw/zinc/01/17/62/183011762.db2.gz OAUCVETUZZGRQY-UHFFFAOYSA-N -2 1 237.984 0.080 50 0 BCAAML O=C([O-])CC[P@](=O)([O-])[C@@H]1COC(=O)C1 ZINC000020024822 384566215 /nfs/dbraw/zinc/56/62/15/384566215.db2.gz PNGCZKCVQPRSOB-YFKPBYRVSA-N -2 1 222.133 0.047 50 0 BCAAML Cc1nc(SCCC(=O)[O-])[n-]c(=O)c1C ZINC000006472733 180031564 /nfs/dbraw/zinc/03/15/64/180031564.db2.gz LHISWFWTGXKZSP-UHFFFAOYSA-N -2 1 228.273 0.954 50 0 BCAAML O=C([O-])c1c([O-])c2cccc3c2n(c1=O)CC3 ZINC000103526922 188150384 /nfs/dbraw/zinc/15/03/84/188150384.db2.gz SHUFSCWKUWRBRP-UHFFFAOYSA-N -2 1 231.207 0.961 50 0 BCAAML Cn1c([O-])c(CC(=O)[O-])c(=O)c2ccccc21 ZINC000020410676 371279269 /nfs/dbraw/zinc/27/92/69/371279269.db2.gz CVTSUKSXTNFDTK-UHFFFAOYSA-N -2 1 233.223 0.871 50 0 BCAAML O=C([O-])Cc1cnc(-c2cccnc2)[n-]c1=O ZINC000040457364 182493793 /nfs/dbraw/zinc/49/37/93/182493793.db2.gz PQXHMOPMDOFJHD-UHFFFAOYSA-N -2 1 231.211 0.459 50 0 BCAAML Cc1nc(-c2cccnc2)[n-]c(=O)c1CC(=O)[O-] ZINC000032627919 385175727 /nfs/dbraw/zinc/17/57/27/385175727.db2.gz VKYPUUGAULWRSS-UHFFFAOYSA-N -2 1 245.238 0.767 50 0 BCAAML O=P([O-])([O-])[C@](O)(CO)c1ccccc1 ZINC000071772985 642464519 /nfs/dbraw/zinc/46/45/19/642464519.db2.gz WYQXYVADHJVOQV-MRVPVSSYSA-N -2 1 218.145 0.002 50 0 BCAAML Nc1cc(C(=O)[O-])c(C(=O)O)c(C(=O)[O-])c1 ZINC000002512955 342721656 /nfs/dbraw/zinc/72/16/56/342721656.db2.gz DEMLNKQMKMBNIU-UHFFFAOYSA-N -2 1 225.156 0.363 50 0 BCAAML Cc1nc2cc(=O)[n-]n2c(C)c1CC(=O)[O-] ZINC000057218604 180076176 /nfs/dbraw/zinc/07/61/76/180076176.db2.gz RNOUPZUEZPCCEM-UHFFFAOYSA-N -2 1 221.216 0.267 50 0 BCAAML Cc1ncc(COP(=O)([O-])[O-])c(C[NH3+])c1[O-] ZINC000001532708 180160905 /nfs/dbraw/zinc/16/09/05/180160905.db2.gz ZMJGSOSNSPKHNH-UHFFFAOYSA-N -2 1 248.175 0.164 50 0 endogenous,in-man BCAAML C[C@@H](C(=O)[O-])n1c(-c2cc[nH]n2)n[n-]c1=S ZINC000005800236 350811565 /nfs/dbraw/zinc/81/15/65/350811565.db2.gz QDSVUNZOTXYOMU-BYPYZUCNSA-N -2 1 239.260 0.976 50 0 BCAAML O=[N+]([O-])c1ccc([O-])c(C=Nc2nnn[n-]2)c1 ZINC000252627807 364360719 /nfs/dbraw/zinc/36/07/19/364360719.db2.gz SBWGREZBYUTATE-UHFFFAOYSA-N -2 1 234.175 0.564 50 0 BCAAML O=[N+]([O-])c1ccc([O-])c(C=Nc2nn[n-]n2)c1 ZINC000252627807 364360722 /nfs/dbraw/zinc/36/07/22/364360722.db2.gz SBWGREZBYUTATE-UHFFFAOYSA-N -2 1 234.175 0.564 50 0 BCAAML C[P@@](=O)([O-])CN1CCC[C@@H]1C(=O)[O-] ZINC000001227726 383891210 /nfs/dbraw/zinc/89/12/10/383891210.db2.gz DUAMGSGHZJHINU-ZCFIWIBFSA-N -2 1 207.166 0.393 50 0 BCAAML C[P@](=O)([O-])CN1CCC[C@@H]1C(=O)[O-] ZINC000001227726 383891215 /nfs/dbraw/zinc/89/12/15/383891215.db2.gz DUAMGSGHZJHINU-ZCFIWIBFSA-N -2 1 207.166 0.393 50 0 BCAAML O=P([O-])([O-])COc1ccccc1O ZINC000002288695 383957094 /nfs/dbraw/zinc/95/70/94/383957094.db2.gz IUQTVMUXYXGPDO-UHFFFAOYSA-N -2 1 204.118 0.906 50 0 BCAAML Cc1c(C(=O)[O-])cnn1-c1nc(C)cc(=O)[n-]1 ZINC000011729676 384294191 /nfs/dbraw/zinc/29/41/91/384294191.db2.gz SOUCIWRYGSLIPW-UHFFFAOYSA-N -2 1 234.215 0.271 50 0 BCAAML CC(C)(C)C(O)([PH](=O)[O-])[P@H](=O)[O-] ZINC000018196427 384986115 /nfs/dbraw/zinc/98/61/15/384986115.db2.gz RNKZGJGENYBJHO-UHFFFAOYSA-N -2 1 216.110 0.613 50 0 BCAAML Cc1c(C(=O)[O-])cnn1-c1nc(C)c(C)c(=O)[n-]1 ZINC000061968104 385147806 /nfs/dbraw/zinc/14/78/06/385147806.db2.gz SVWPWYBYZOQLLA-UHFFFAOYSA-N -2 1 248.242 0.579 50 0 BCAAML CN(CP(C)(=O)[O-])C[P@@](C)(=O)[O-] ZINC000022016601 643399703 /nfs/dbraw/zinc/39/97/03/643399703.db2.gz DBDINWMLJKBIBB-UHFFFAOYSA-N -2 1 215.126 0.634 50 0 BCAAML CN(CP(C)(=O)[O-])C[P@](C)(=O)[O-] ZINC000022016601 643399706 /nfs/dbraw/zinc/39/97/06/643399706.db2.gz DBDINWMLJKBIBB-UHFFFAOYSA-N -2 1 215.126 0.634 50 0 BCAAML Cc1nc(S[C@@H](C)C(=O)[O-])[n-]c(=O)c1C ZINC000004992720 342755950 /nfs/dbraw/zinc/75/59/50/342755950.db2.gz CHUNDKYVJNWELX-LURJTMIESA-N -2 1 228.273 0.952 50 0 BCAAML CC[C@H](Sc1nc(N)cc(=O)[n-]1)C(=O)[O-] ZINC000004992711 342755981 /nfs/dbraw/zinc/75/59/81/342755981.db2.gz KDVULTCYNHIFAD-BYPYZUCNSA-N -2 1 229.261 0.307 50 0 BCAAML O=C([O-])[C@@H]1c2ccccc2C[C@@H]1[P@@](=O)([O-])O ZINC000020476868 342986728 /nfs/dbraw/zinc/98/67/28/342986728.db2.gz KKSDRURVDFGMTQ-DTWKUNHWSA-N -2 1 242.167 0.957 50 0 BCAAML Nc1[nH]c(=S)[n-]c(=O)c1CCCCC(=O)[O-] ZINC000006691144 346652878 /nfs/dbraw/zinc/65/28/78/346652878.db2.gz DXKYVZIEYSQADK-UHFFFAOYSA-N -2 1 243.288 0.851 50 0 BCAAML C[P@](=O)([O-])C[NH+]1CCC[C@H]1C(=O)[O-] ZINC000101811370 188157276 /nfs/dbraw/zinc/15/72/76/188157276.db2.gz DUAMGSGHZJHINU-LURJTMIESA-N -2 1 207.166 0.393 50 0 BCAAML C[P@@](=O)([O-])CN1CCC[C@H]1C(=O)[O-] ZINC000101811370 188157279 /nfs/dbraw/zinc/15/72/79/188157279.db2.gz DUAMGSGHZJHINU-LURJTMIESA-N -2 1 207.166 0.393 50 0 BCAAML C[P@](=O)([O-])CN1CCC[C@H]1C(=O)[O-] ZINC000101811370 188157280 /nfs/dbraw/zinc/15/72/80/188157280.db2.gz DUAMGSGHZJHINU-LURJTMIESA-N -2 1 207.166 0.393 50 0 BCAAML O=C([O-])CCc1n[nH]c(=S)[n-]c1=O ZINC000018183243 384500816 /nfs/dbraw/zinc/50/08/16/384500816.db2.gz YWUNWMADAOHUTF-UHFFFAOYSA-N -2 1 201.207 0.257 50 0 BCAAML O=C([O-])c1c[n-]n(-c2ccccc2)c1=O ZINC000100484778 384643261 /nfs/dbraw/zinc/64/32/61/384643261.db2.gz DWTODFKYFNAIHO-QMMMGPOBSA-N -2 1 204.185 0.720 50 0 BCAAML CSc1nc([O-])c(CC(=O)[O-])s1 ZINC000034927042 398017624 /nfs/dbraw/zinc/01/76/24/398017624.db2.gz CDLKLJAEUQODBU-VKHMYHEASA-N -2 1 205.260 0.822 50 0 BCAAML Cc1nc(S[C@H](C)C(=O)[O-])[n-]c(=O)c1C ZINC000004992721 342756035 /nfs/dbraw/zinc/75/60/35/342756035.db2.gz CHUNDKYVJNWELX-ZCFIWIBFSA-N -2 1 228.273 0.952 50 0 BCAAML O=C([O-])[C@H](Cc1ccco1)[P@H](=O)[O-] ZINC000020023766 342966385 /nfs/dbraw/zinc/96/63/85/342966385.db2.gz BETSOLAJVQNQQN-LURJTMIESA-N -2 1 204.118 0.742 50 0 BCAAML O=C([O-])c1cccc(C=C2NC(=S)[N-]C2=O)c1 ZINC000000076062 344237804 /nfs/dbraw/zinc/23/78/04/344237804.db2.gz JFMLUIXJILKSSI-VMPITWQZSA-N -2 1 248.263 0.730 50 0 BCAAML O=Cc1c([O-])nc(N2CCCCC2)[n-]c1=O ZINC000098087124 384590229 /nfs/dbraw/zinc/59/02/29/384590229.db2.gz IHUAUWFPKUZLNT-UHFFFAOYSA-N -2 1 223.232 0.278 50 0 BCAAML Nc1ccccc1-c1nc([O-])cc(=O)[nH]1 ZINC000082531835 384769305 /nfs/dbraw/zinc/76/93/05/384769305.db2.gz TYBQUTGGTXVJLZ-UHFFFAOYSA-N -2 1 203.201 0.725 50 0 BCAAML CC(=O)c1c(O)cc([O-])cc1CC(=O)[O-] ZINC000013306196 386712053 /nfs/dbraw/zinc/71/20/53/386712053.db2.gz JAHPPWGWEUVLMS-UHFFFAOYSA-N -2 1 210.185 0.928 50 0 biogenic,in-vitro BCAAML O=C([O-])CSc1nc2c(c(=O)[n-]1)CCCC2 ZINC000008578664 388406051 /nfs/dbraw/zinc/40/60/51/388406051.db2.gz CBVPZLASCIYOBR-UHFFFAOYSA-N -2 1 240.284 0.825 50 0 BCAAML COc1ccccc1C[C@H](C(=O)[O-])c1nnn[n-]1 ZINC000072323966 175332623 /nfs/dbraw/zinc/33/26/23/175332623.db2.gz ILZMDCISPGXWAE-QMMMGPOBSA-N -2 1 248.242 0.619 50 0 BCAAML O=P([O-])([O-])[C@@](O)(CO)c1ccccc1 ZINC000071772984 642465176 /nfs/dbraw/zinc/46/51/76/642465176.db2.gz WYQXYVADHJVOQV-QMMMGPOBSA-N -2 1 218.145 0.002 50 0 BCAAML O=C([O-])[C@H]1CCCN1C(=O)c1cncc([O-])c1 ZINC000000303654 342682901 /nfs/dbraw/zinc/68/29/01/342682901.db2.gz UAHAFFHHKJANMD-SECBINFHSA-N -2 1 236.227 0.476 50 0 BCAAML O=C([O-])c1nc[n-]c(=O)c1Br ZINC000019865245 342960168 /nfs/dbraw/zinc/96/01/68/342960168.db2.gz AUWJWPVYZWQTJV-UHFFFAOYSA-N -2 1 218.994 0.643 50 0 BCAAML O=C([O-])c1c[n-]n(-c2ccc(F)cc2)c1=O ZINC000100489107 384644950 /nfs/dbraw/zinc/64/49/50/384644950.db2.gz GLJNBFHEOZSYNC-MRVPVSSYSA-N -2 1 222.175 0.859 50 0 BCAAML O=C([O-])CSc1nc2[nH]cnc2c(=O)[n-]1 ZINC000010003430 388443852 /nfs/dbraw/zinc/44/38/52/388443852.db2.gz MGMKXTOVQNCAQM-UHFFFAOYSA-N -2 1 226.217 0.235 50 0 BCAAML CC(C)Sc1ncc(C(=O)[O-])c(=O)[n-]1 ZINC000049468492 167338471 /nfs/dbraw/zinc/33/84/71/167338471.db2.gz KMAXBUSTLMTALM-UHFFFAOYSA-N -2 1 214.246 0.969 50 0 BCAAML O=C([O-])[C@@H](Cc1ccco1)[P@H](=O)[O-] ZINC000020023762 342966362 /nfs/dbraw/zinc/96/63/62/342966362.db2.gz BETSOLAJVQNQQN-ZCFIWIBFSA-N -2 1 204.118 0.742 50 0 BCAAML O=C([O-])Cc1cc(=O)n(-c2ccc(F)cc2)[n-]1 ZINC000004206157 384045418 /nfs/dbraw/zinc/04/54/18/384045418.db2.gz JNCFCIGQLXICBZ-UHFFFAOYSA-N -2 1 236.202 0.932 50 0 BCAAML COc1ccccc1C[C@@H](C(=O)[O-])c1nnn[n-]1 ZINC000072323967 384207315 /nfs/dbraw/zinc/20/73/15/384207315.db2.gz ILZMDCISPGXWAE-MRVPVSSYSA-N -2 1 248.242 0.619 50 0 BCAAML Cn1c2ccccc2c([O-])c(C(=O)[O-])c1=O ZINC000100103355 384616967 /nfs/dbraw/zinc/61/69/67/384616967.db2.gz RDXOTRDYNZHUNL-UHFFFAOYSA-N -2 1 219.196 0.942 50 0 BCAAML CCCC[N@@H+](CCC(=O)[O-])CP(=O)([O-])[O-] ZINC000003115745 384676546 /nfs/dbraw/zinc/67/65/46/384676546.db2.gz AFBICPKJUFIBLU-UHFFFAOYSA-N -2 1 239.208 0.698 50 0 BCAAML O=C([O-])c1c[n-]n(-c2ccc(F)cc2)c1=O ZINC000100489109 384644705 /nfs/dbraw/zinc/64/47/05/384644705.db2.gz GLJNBFHEOZSYNC-QMMMGPOBSA-N -2 1 222.175 0.859 50 0 BCAAML COc1ccc(C[C@@H](C(=O)[O-])c2nnn[n-]2)cc1 ZINC000040457353 175114986 /nfs/dbraw/zinc/11/49/86/175114986.db2.gz ULMLGYABOLVNPX-SECBINFHSA-N -2 1 248.242 0.619 50 0 BCAAML