smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCOCc1ncc(C(=O)[O-])c(=O)[n-]1 84065051 537905145 /nfs/dbraw/zinc/90/51/45/537905145.db2.gz USUZTJVLXLFRQZ-UHFFFAOYSA-N -2 1 198.178 0.005 10 0 ACAEML Cc1[n-][nH]c2ncc(C(=O)[O-])c(=O)c1-2 74268132 572518851 /nfs/dbraw/zinc/51/88/51/572518851.db2.gz QOMGLLIITWGBSG-UHFFFAOYSA-N -2 1 193.162 0.670 10 0 ACAEML O=C([O-])[C@H]1CCc2[n-][nH]c(=O)c21 74334827 572660475 /nfs/dbraw/zinc/66/04/75/572660475.db2.gz RVNCLNLZRSGQBO-VKHMYHEASA-N -2 1 168.152 0.230 10 0 ACAEML CCOc1nc([O-])c(CC)c(=O)[n-]1 238255070 573023336 /nfs/dbraw/zinc/02/33/36/573023336.db2.gz AOHOBVOMFGPKSG-UHFFFAOYSA-N -2 1 184.195 0.062 10 0 ACAEML Cc1c[nH]c2nc(CC(=O)[O-])c([O-])n12 74245410 573281071 /nfs/dbraw/zinc/28/10/71/573281071.db2.gz KVMILXBHFARGPH-UHFFFAOYSA-N -2 1 195.178 0.304 10 0 ACAEML CCc1c([O-])nc(CCOC)[nH]c1=O 82473816 572036475 /nfs/dbraw/zinc/03/64/75/572036475.db2.gz CYAWWBUFCLGXMV-UHFFFAOYSA-N -2 1 198.222 0.227 10 0 ACAEML CN(C)c1cc(C(=O)[O-])c(=S)[n-]n1 259368323 573196030 /nfs/dbraw/zinc/19/60/30/573196030.db2.gz GLDHNRTVPHOGPZ-UHFFFAOYSA-N -2 1 199.235 0.530 10 0 ACAEML COC(C)(C)c1nc([O-])cc(=O)[nH]1 86071218 573244607 /nfs/dbraw/zinc/24/46/07/573244607.db2.gz SRJURPQZMDUNNA-UHFFFAOYSA-N -2 1 184.195 0.357 10 0 ACAEML O=C([O-])C[C@@H]1CCc2[n-][nH]c(=O)c2C1 74242695 573277880 /nfs/dbraw/zinc/27/78/80/573277880.db2.gz IXQHHQHULOMENU-RXMQYKEDSA-N -2 1 196.206 0.695 10 0 ACAEML O=C([O-])CCc1nn(C2CC2)c(=O)[n-]1 257838943 573643371 /nfs/dbraw/zinc/64/33/71/573643371.db2.gz BDWQYGCNXJUKKU-UHFFFAOYSA-N -2 1 197.194 0.336 10 0 ACAEML C[C@]1(C(=O)[O-])C[C@H]1[P@](=O)([O-])O 238462719 573643395 /nfs/dbraw/zinc/64/33/95/573643395.db2.gz PVRHVNALKVTECM-WUJLRWPWSA-N -2 1 180.096 0.027 10 0 ACAEML O=C([O-])C(=O)c1cccc(CO)c1[O-] 258083184 573657594 /nfs/dbraw/zinc/65/75/94/573657594.db2.gz NGJPONXACJVSKX-UHFFFAOYSA-N -2 1 196.158 0.152 10 0 ACAEML O=C([O-])/C=C/Sc1nccc(=O)[n-]1 86896710 573681673 /nfs/dbraw/zinc/68/16/73/573681673.db2.gz IVVOPKYUKCTOJW-DUXPYHPUSA-N -2 1 198.203 0.460 10 0 ACAEML C[C@@]1(C(=O)[O-])C[C@@H]1[P@](=O)([O-])O 238479993 573692403 /nfs/dbraw/zinc/69/24/03/573692403.db2.gz PVRHVNALKVTECM-WVZVXSGGSA-N -2 1 180.096 0.027 10 0 ACAEML C[P@](=O)([O-])CCC(=O)C(=O)[O-] 238490605 573710980 /nfs/dbraw/zinc/71/09/80/573710980.db2.gz ZFZAYLCSGGFUAQ-DUXPYHPUSA-N -2 1 180.096 0.413 10 0 ACAEML O=C([O-])CNc1cc(C(=O)[O-])ccn1 142934655 573725417 /nfs/dbraw/zinc/72/54/17/573725417.db2.gz DRXXUXHCPHHADL-UHFFFAOYSA-N -2 1 196.162 0.276 10 0 ACAEML O=C([O-])C(=O)C=CC(Cl)C(=O)[O-] 100407301 573803367 /nfs/dbraw/zinc/80/33/67/573803367.db2.gz NQNIOZLUWJONON-CCAGOZQPSA-N -2 1 192.554 0.720 10 0 ACAEML Cc1c([O-])cc(=O)oc1CCC(=O)[O-] 198595716 573822893 /nfs/dbraw/zinc/82/28/93/573822893.db2.gz ULXBLFLXOAHTEG-UHFFFAOYSA-N -2 1 198.174 0.671 10 0 ACAEML O=C([O-])Cn1[n-]c2c(c1=O)CCCC2 109224133 573825310 /nfs/dbraw/zinc/82/53/10/573825310.db2.gz FTXILQPIOYWDNJ-ZCFIWIBFSA-N -2 1 196.206 0.459 10 0 ACAEML O=C([O-])Cn1[n-]c2c(c1=O)CCC2 109224140 573827251 /nfs/dbraw/zinc/82/72/51/573827251.db2.gz PBWPGHVFIXBSDR-YFKPBYRVSA-N -2 1 182.179 0.069 10 0 ACAEML Cc1oc(=O)c(C)c([O-])c1C(=O)[O-] 238535172 573839201 /nfs/dbraw/zinc/83/92/01/573839201.db2.gz HJUZZOBUUKKXOE-UHFFFAOYSA-N -2 1 184.147 0.660 10 0 ACAEML Cn1[n-]c2c(c1=O)C[C@@H](CC(=O)[O-])C2 238530876 573853338 /nfs/dbraw/zinc/85/33/38/573853338.db2.gz XNJSEBMQGWECIP-RXMQYKEDSA-N -2 1 196.206 0.315 10 0 ACAEML CCc1[n-]n(CC(=O)[O-])c(=O)c1C 110454926 573942210 /nfs/dbraw/zinc/94/22/10/573942210.db2.gz YGXADNIWZYEHAV-YFKPBYRVSA-N -2 1 184.195 0.315 10 0 ACAEML CCc1[n-]n(CC(=O)[O-])c(=O)c1C 110454924 573944757 /nfs/dbraw/zinc/94/47/57/573944757.db2.gz YGXADNIWZYEHAV-RXMQYKEDSA-N -2 1 184.195 0.315 10 0 ACAEML CNc1cc(C(=O)[O-])c(=S)[n-]n1 259588051 573959354 /nfs/dbraw/zinc/95/93/54/573959354.db2.gz ZIMQAAKKJNVLNG-UHFFFAOYSA-N -2 1 185.208 0.505 10 0 ACAEML C[C@@](N)(C(=O)[O-])c1ccc(C(=O)[O-])o1 104500954 574017994 /nfs/dbraw/zinc/01/79/94/574017994.db2.gz KOAFCEWCFPTHBW-QMMMGPOBSA-N -2 1 199.162 0.236 10 0 ACAEML O=C([O-])c1ccc(-c2nn[n-]n2)s1 95236011 1423280625 /nfs/dbraw/zinc/28/06/25/1423280625.db2.gz WPJHYDFZXLIELX-UHFFFAOYSA-N -2 1 196.191 0.626 10 0 ACAEML O=C([O-])N1CCC[C@H]1c1nnn[n-]1 142019111 1423319149 /nfs/dbraw/zinc/31/91/49/1423319149.db2.gz RWOFHKAFERQAEY-BYPYZUCNSA-N -2 1 183.171 0.015 10 0 ACAEML CCC[C@@](C)(CC(=O)[O-])c1nnn[n-]1 83983656 1423582163 /nfs/dbraw/zinc/58/21/63/1423582163.db2.gz LQUGSUUNJHHHTC-QMMMGPOBSA-N -2 1 198.226 0.732 10 0 ACAEML CC[C@](C)(CC(=O)[O-])c1nnn[n-]1 83965059 1423608602 /nfs/dbraw/zinc/60/86/02/1423608602.db2.gz MUXNQFAWYKRYRV-SSDOTTSWSA-N -2 1 184.199 0.342 10 0 ACAEML O=C([O-])c1ncsc1-c1nnn[n-]1 95185592 1423738194 /nfs/dbraw/zinc/73/81/94/1423738194.db2.gz XKHSSBFGWHKVBV-UHFFFAOYSA-N -2 1 197.179 0.021 10 0 ACAEML CC[C@@](C)(CC(=O)[O-])c1nnn[n-]1 83965057 1423743415 /nfs/dbraw/zinc/74/34/15/1423743415.db2.gz MUXNQFAWYKRYRV-ZETCQYMHSA-N -2 1 184.199 0.342 10 0 ACAEML O=C([O-])CCCSc1nnn[n-]1 80691621 1423969610 /nfs/dbraw/zinc/96/96/10/1423969610.db2.gz QJTGIFZXYIQEIU-UHFFFAOYSA-N -2 1 188.212 0.157 10 0 ACAEML O=C([O-])N1CCC[C@@H]1c1nnn[n-]1 142018917 1424016377 /nfs/dbraw/zinc/01/63/77/1424016377.db2.gz RWOFHKAFERQAEY-SCSAIBSYSA-N -2 1 183.171 0.015 10 0 ACAEML CCC[C@](C)(CC(=O)[O-])c1nnn[n-]1 83983657 1424044270 /nfs/dbraw/zinc/04/42/70/1424044270.db2.gz LQUGSUUNJHHHTC-MRVPVSSYSA-N -2 1 198.226 0.732 10 0 ACAEML [O-]c1ccc(-c2nn[n-]n2)c(F)c1 95219869 1424290191 /nfs/dbraw/zinc/29/01/91/1424290191.db2.gz OFVLRBJYDKMSHN-UHFFFAOYSA-N -2 1 180.142 0.711 10 0 ACAEML O=C([O-])C1(Cc2nnn[n-]2)CCCC1 149341767 1424372574 /nfs/dbraw/zinc/37/25/74/1424372574.db2.gz HFWCSECDNIAQKY-UHFFFAOYSA-N -2 1 196.210 0.387 10 0 ACAEML [O-]c1ccc(-c2nn[n-]n2)cc1F 95219092 1424397823 /nfs/dbraw/zinc/39/78/23/1424397823.db2.gz PDGBIBGRGBNPEP-UHFFFAOYSA-N -2 1 180.142 0.711 10 0 ACAEML O=C([O-])C1CCC(c2nnn[n-]2)CC1 95121733 1424475279 /nfs/dbraw/zinc/47/52/79/1424475279.db2.gz ABLYLGLCKMEHNZ-UHFFFAOYSA-N -2 1 196.210 0.558 10 0 ACAEML CC(C)[C@@](C)(CC(=O)[O-])c1nnn[n-]1 83983654 1424502616 /nfs/dbraw/zinc/50/26/16/1424502616.db2.gz UNZMJHIVZBHKMZ-MRVPVSSYSA-N -2 1 198.226 0.588 10 0 ACAEML [S-]c1cccnc1-c1nn[n-]n1 38174052 1424542201 /nfs/dbraw/zinc/54/22/01/1424542201.db2.gz JVSSOEVFKVEOHS-UHFFFAOYSA-N -2 1 179.208 0.550 10 0 ACAEML O=C([O-])c1cc(-c2nn[n-]n2)cs1 36473708 1424597230 /nfs/dbraw/zinc/59/72/30/1424597230.db2.gz KIOYKSRFNNYICO-UHFFFAOYSA-N -2 1 196.191 0.626 10 0 ACAEML Oc1cc(F)cc(-c2nn[n-]n2)c1 95217478 1424612971 /nfs/dbraw/zinc/61/29/71/1424612971.db2.gz YYHDGDWBYAPWHU-UHFFFAOYSA-N -2 1 180.142 0.711 10 0 ACAEML O=C([O-])c1ccc(-c2nnn[n-]2)o1 95235744 1424616510 /nfs/dbraw/zinc/61/65/10/1424616510.db2.gz BGVYDLJVQCQFMI-UHFFFAOYSA-N -2 1 180.123 0.158 10 0 ACAEML CC(C)[C@](C)(CC(=O)[O-])c1nnn[n-]1 83983655 1424661235 /nfs/dbraw/zinc/66/12/35/1424661235.db2.gz UNZMJHIVZBHKMZ-QMMMGPOBSA-N -2 1 198.226 0.588 10 0 ACAEML O=C(c1nnn[n-]1)c1ccccc1[O-] 344179 1424675417 /nfs/dbraw/zinc/67/54/17/1424675417.db2.gz ISJAQEINVAFIEG-UHFFFAOYSA-N -2 1 190.162 0.136 10 0 ACAEML Cc1noc([N-][C@H](C)c2nn[n-]n2)n1 235212428 1429572174 /nfs/dbraw/zinc/57/21/74/1429572174.db2.gz SKZBLQJDKGOESF-GSVOUGTGSA-N -2 1 195.186 0.064 10 0 ACAEML C=C(O[P@](=O)([O-])C(=O)[O-])C(=O)[O-] 1530409 560181387 /nfs/dbraw/zinc/18/13/87/560181387.db2.gz LPUFGTSGSICQBX-UHFFFAOYSA-N -3 1 196.051 0.465 10 0 in-vitro ACAEML O=P([O-])([O-])[C@H](O)c1ccccn1 26276999 571763691 /nfs/dbraw/zinc/76/36/91/571763691.db2.gz YSMGCYDOGVFHTQ-LURJTMIESA-N -2 1 189.107 0.250 10 0 ACAEML O=P([O-])([O-])[C@@H](O)c1ccccn1 26276992 571763991 /nfs/dbraw/zinc/76/39/91/571763991.db2.gz YSMGCYDOGVFHTQ-ZCFIWIBFSA-N -2 1 189.107 0.250 10 0 ACAEML CC[C@@H](C[P@](=O)([O-])O)C(=O)[O-] 1546327 571774650 /nfs/dbraw/zinc/77/46/50/571774650.db2.gz LCQBLARAWZAJDS-BYPYZUCNSA-N -2 1 182.112 0.275 10 0 ACAEML CC(C)C[C@@H](O)P(=O)([O-])[O-] 1863485 571786671 /nfs/dbraw/zinc/78/66/71/571786671.db2.gz AIJCQEYSBDDMHQ-YFKPBYRVSA-N -2 1 168.129 0.529 10 0 ACAEML C[N-]C(=S)S/C=C/C(=O)[O-] 5353611 571838736 /nfs/dbraw/zinc/83/87/36/571838736.db2.gz WRCGVYDOIDAXLM-NSCUHMNNSA-N -2 1 177.250 0.822 10 0 ACAEML CC[C@@](C)(C(=O)[O-])[P@](=O)([O-])O 38455204 571848818 /nfs/dbraw/zinc/84/88/18/571848818.db2.gz HDYRVJPLFLSQMU-YFKPBYRVSA-N -2 1 182.112 0.417 10 0 ACAEML CC[C@](C)(C(=O)[O-])[P@](=O)([O-])O 38455205 571849482 /nfs/dbraw/zinc/84/94/82/571849482.db2.gz HDYRVJPLFLSQMU-RXMQYKEDSA-N -2 1 182.112 0.417 10 0 ACAEML Cc1c([O-])c(C=O)c(O)c(C=O)c1[O-] 28641591 571853577 /nfs/dbraw/zinc/85/35/77/571853577.db2.gz OHHGMFYKHOCZJZ-UHFFFAOYSA-N -2 1 196.158 0.737 10 0 ACAEML CC(C)C[C@H](O)P(=O)([O-])[O-] 5962835 571854832 /nfs/dbraw/zinc/85/48/32/571854832.db2.gz AIJCQEYSBDDMHQ-RXMQYKEDSA-N -2 1 168.129 0.529 10 0 ACAEML C[C@H](CC(=O)[O-])[P@](=O)([O-])O 38846427 571857224 /nfs/dbraw/zinc/85/72/24/571857224.db2.gz ZQKIEZGLXJMDRQ-GSVOUGTGSA-N -2 1 168.085 0.027 10 0 ACAEML C[C@@H](CC(=O)[O-])[P@](=O)([O-])O 38846426 571857287 /nfs/dbraw/zinc/85/72/87/571857287.db2.gz ZQKIEZGLXJMDRQ-VKHMYHEASA-N -2 1 168.085 0.027 10 0 ACAEML CCCC(=O)NC[P@](=O)([O-])O 38875294 571860335 /nfs/dbraw/zinc/86/03/35/571860335.db2.gz TYOSWVAWOIBHHD-UHFFFAOYSA-N -2 1 181.128 0.038 10 0 ACAEML CSC(=S)[N-][C@H](C)C(=O)[O-] 39017726 571870001 /nfs/dbraw/zinc/87/00/01/571870001.db2.gz HMGRQYDFKKGIGH-GSVOUGTGSA-N -2 1 179.266 0.697 10 0 ACAEML Cc1nc(N)c(C(=O)[O-])cc1C(=O)[O-] 39084283 571884770 /nfs/dbraw/zinc/88/47/70/571884770.db2.gz ATCPTUNUICJVSU-UHFFFAOYSA-N -2 1 196.162 0.369 10 0 ACAEML CC(C)Oc1nc([O-])cc(=O)[n-]1 39122892 571895153 /nfs/dbraw/zinc/89/51/53/571895153.db2.gz PHGCGDQLCANUKU-UHFFFAOYSA-N -2 1 170.168 0.263 10 0 ACAEML CCO[P@](=O)([O-])[C@@H](F)C(=O)[O-] 39185237 571907426 /nfs/dbraw/zinc/90/74/26/571907426.db2.gz RRKBJMJHLIIGAK-GSVOUGTGSA-N -2 1 186.075 0.589 10 0 ACAEML CCO[P@](=O)([O-])[C@H](F)C(=O)[O-] 39185236 571908448 /nfs/dbraw/zinc/90/84/48/571908448.db2.gz RRKBJMJHLIIGAK-VKHMYHEASA-N -2 1 186.075 0.589 10 0 ACAEML Nc1nc(=S)c([S-])n[n-]1 39252070 571916562 /nfs/dbraw/zinc/91/65/62/571916562.db2.gz JRNMZVGULNHXBV-UHFFFAOYSA-N -2 1 160.227 0.405 10 0 ACAEML CC(C)[C@@H](O)P(=O)([O-])[O-] 39275103 571919855 /nfs/dbraw/zinc/91/98/55/571919855.db2.gz NCSVFERDDBHVCB-BYPYZUCNSA-N -2 1 154.102 0.139 10 0 ACAEML CC(C)[C@H](O)P(=O)([O-])[O-] 39275104 571920492 /nfs/dbraw/zinc/92/04/92/571920492.db2.gz NCSVFERDDBHVCB-SCSAIBSYSA-N -2 1 154.102 0.139 10 0 ACAEML NC(C(=O)[O-])(C(=O)[O-])c1ccccc1 31518966 571949335 /nfs/dbraw/zinc/94/93/35/571949335.db2.gz WSCHSEUVLAUWSY-UHFFFAOYSA-N -2 1 195.174 0.010 10 0 ACAEML CCC[C@@H](C(=O)[O-])[P@](=O)([O-])O 32023277 571962370 /nfs/dbraw/zinc/96/23/70/571962370.db2.gz XFDMUBAPCIJDBR-BYPYZUCNSA-N -2 1 182.112 0.417 10 0 ACAEML CCC[C@H](C(=O)[O-])[P@](=O)([O-])O 32023280 571963494 /nfs/dbraw/zinc/96/34/94/571963494.db2.gz XFDMUBAPCIJDBR-SCSAIBSYSA-N -2 1 182.112 0.417 10 0 ACAEML CC[C@H](C[P@](=O)([O-])O)C(=O)[O-] 13912783 571995645 /nfs/dbraw/zinc/99/56/45/571995645.db2.gz LCQBLARAWZAJDS-SCSAIBSYSA-N -2 1 182.112 0.275 10 0 ACAEML CCCOCc1nc(O)cc(=O)[n-]1 82473667 572033836 /nfs/dbraw/zinc/03/38/36/572033836.db2.gz RWZIKLWSYJYRKN-UHFFFAOYSA-N -2 1 184.195 0.402 10 0 ACAEML CCCc1c([O-])nc(COC)[nH]c1=O 82473839 572035515 /nfs/dbraw/zinc/03/55/15/572035515.db2.gz ROVGCIHPMFXGMF-UHFFFAOYSA-N -2 1 198.222 0.574 10 0 ACAEML CCCOCc1nc(O)c(C)c(=O)[n-]1 82473790 572035981 /nfs/dbraw/zinc/03/59/81/572035981.db2.gz VGZKEMUXMZGTMF-UHFFFAOYSA-N -2 1 198.222 0.711 10 0 ACAEML O=C([O-])C(=O)C=CC(Cl)C(=O)[O-] 100407295 572052559 /nfs/dbraw/zinc/05/25/59/572052559.db2.gz NQNIOZLUWJONON-TZFCGSKZSA-N -2 1 192.554 0.720 10 0 ACAEML O=S(=O)([O-])c1ccc(F)c([O-])c1 34273131 572068965 /nfs/dbraw/zinc/06/89/65/572068965.db2.gz NXOMBMHBJGMCQV-UHFFFAOYSA-N -2 1 192.167 0.778 10 0 ACAEML CC(C)(C(=O)[O-])[P@](=O)([O-])O 34283469 572069459 /nfs/dbraw/zinc/06/94/59/572069459.db2.gz XQYRPBCOMLASMG-UHFFFAOYSA-N -3 1 168.085 0.027 10 0 ACAEML C=C(O[P@@](=O)([O-])OC)C(=O)[O-] 34335276 572075151 /nfs/dbraw/zinc/07/51/51/572075151.db2.gz UKQXGCWNJRAULP-UHFFFAOYSA-N -2 1 182.068 0.348 10 0 ACAEML O=C([O-])c1c[n-]n2c(=S)ccnc12 34384470 572078017 /nfs/dbraw/zinc/07/80/17/572078017.db2.gz GRAKNVHPMLZAOD-UHFFFAOYSA-N -2 1 195.203 0.716 10 0 ACAEML O=Nc1c([O-])[nH]c(=S)[n-]c1=O 16857803 572079669 /nfs/dbraw/zinc/07/96/69/572079669.db2.gz BCAXKZVVLBILDT-UHFFFAOYSA-N -2 1 173.153 0.536 10 0 ACAEML Cc1n[n-]c2c3cn[n-]c3nc(=O)n12 34480184 572085386 /nfs/dbraw/zinc/08/53/86/572085386.db2.gz SFFWXJHVGBZDER-UHFFFAOYSA-N -2 1 190.166 0.015 10 0 ACAEML CC[P@](=O)([O-])CC(=O)[O-] 34539197 572090001 /nfs/dbraw/zinc/09/00/01/572090001.db2.gz BOLOHYDTINDWHA-UHFFFAOYSA-N -2 1 152.086 0.361 10 0 ACAEML CCCCOc1nc([O-])cc(=O)[n-]1 238222061 572375008 /nfs/dbraw/zinc/37/50/08/572375008.db2.gz KCWOFCVGAREUAN-UHFFFAOYSA-N -2 1 184.195 0.206 10 0 ACAEML CCO[C@@H](CC(=O)[O-])[P@](=O)([O-])O 238255450 572458825 /nfs/dbraw/zinc/45/88/25/572458825.db2.gz XBVYUKICYUBVIK-RXMQYKEDSA-N -2 1 198.111 0.001 10 0 ACAEML CCO[C@@H](CC(=O)[O-])P(=O)([O-])[O-] 238255450 572458827 /nfs/dbraw/zinc/45/88/27/572458827.db2.gz XBVYUKICYUBVIK-RXMQYKEDSA-N -3 1 198.111 0.001 10 0 ACAEML CCO[C@@]([O-])(C(=O)[O-])C(F)(F)F 238276825 572506000 /nfs/dbraw/zinc/50/60/00/572506000.db2.gz FMLWNJCVDZDWTL-BYPYZUCNSA-N -2 1 188.101 0.358 10 0 ACAEML CCO[C@]([O-])(C(=O)[O-])C(F)(F)F 238306170 572547683 /nfs/dbraw/zinc/54/76/83/572547683.db2.gz FMLWNJCVDZDWTL-SCSAIBSYSA-N -2 1 188.101 0.358 10 0 ACAEML Cc1c(CCCC(=O)[O-])[n-][nH]c1=O 74284130 572553912 /nfs/dbraw/zinc/55/39/12/572553912.db2.gz BDQIFSMPIKPPRU-UHFFFAOYSA-N -2 1 184.195 0.831 10 0 ACAEML O=C([O-])c1ccc([O-])c2occ([O-])c12 714118961 572652050 /nfs/dbraw/zinc/65/20/50/572652050.db2.gz HAQOKZSPQZTSNU-UHFFFAOYSA-N -3 1 194.142 0.666 10 0 ACAEML O=C([O-])[C@@H]1CCc2[n-][nH]c(=O)c21 74334832 572661123 /nfs/dbraw/zinc/66/11/23/572661123.db2.gz RVNCLNLZRSGQBO-GSVOUGTGSA-N -2 1 168.152 0.230 10 0 ACAEML O=C([O-])[C@H]1CCc2c1[n-][nH]c2=O 74334837 572661338 /nfs/dbraw/zinc/66/13/38/572661338.db2.gz VBHHHYHMXZTJJI-BYPYZUCNSA-N -2 1 168.152 0.230 10 0 ACAEML O=C([O-])[C@@H]1CCc2c1[n-][nH]c2=O 74334842 572661353 /nfs/dbraw/zinc/66/13/53/572661353.db2.gz VBHHHYHMXZTJJI-SCSAIBSYSA-N -2 1 168.152 0.230 10 0 ACAEML Cc1cc(O)c2nnc(C(=O)[O-])c-2[n-]1 75397429 572837582 /nfs/dbraw/zinc/83/75/82/572837582.db2.gz GADVOUWUNNNQME-UHFFFAOYSA-N -2 1 193.162 0.670 10 0 ACAEML C/C=C\[C@H](O)P(=O)([O-])[O-] 210126274 572853874 /nfs/dbraw/zinc/85/38/74/572853874.db2.gz LQLSHHMEXOCKNV-BLDZNJJUSA-N -2 1 152.086 0.059 10 0 ACAEML O=C([O-])[C@H]1CCc2c([n-][nH]c2=O)C1 75575875 572869070 /nfs/dbraw/zinc/86/90/70/572869070.db2.gz HWXHVKLKSWWVTJ-BYPYZUCNSA-N -2 1 182.179 0.305 10 0 ACAEML O=C([O-])[C@@H]1CCc2c([n-][nH]c2=O)C1 75575876 572871084 /nfs/dbraw/zinc/87/10/84/572871084.db2.gz HWXHVKLKSWWVTJ-SCSAIBSYSA-N -2 1 182.179 0.305 10 0 ACAEML CC(C)CCOc1nc([O-])cc(=O)[n-]1 238163110 572958201 /nfs/dbraw/zinc/95/82/01/572958201.db2.gz FWXWZWVEADIADE-UHFFFAOYSA-N -2 1 198.222 0.452 10 0 ACAEML O=C([O-])c1cc(=S)[nH]nc1[O-] 259303849 573000884 /nfs/dbraw/zinc/00/08/84/573000884.db2.gz BQSQROJHBODVMW-UHFFFAOYSA-N -2 1 172.165 0.169 10 0 ACAEML O=C([O-])c1cc(=S)[nH][n-]c1=O 259303849 573000888 /nfs/dbraw/zinc/00/08/88/573000888.db2.gz BQSQROJHBODVMW-UHFFFAOYSA-N -2 1 172.165 0.169 10 0 ACAEML Cc1[n-]n(CC(=O)[O-])c(=O)c1C 114150190 573059649 /nfs/dbraw/zinc/05/96/49/573059649.db2.gz XAJRNMYCZDENEL-UHFFFAOYSA-N -2 1 170.168 0.290 10 0 ACAEML O=C([O-])c1ccc([P@H](=O)[O-])cc1 114095880 573060755 /nfs/dbraw/zinc/06/07/55/573060755.db2.gz GQOXFPPPAGCSQD-UHFFFAOYSA-N -2 1 186.103 0.477 10 0 ACAEML O=C([O-])c1ccc([O-])c2n[nH]cc12 257940834 573101904 /nfs/dbraw/zinc/10/19/04/573101904.db2.gz VAEXKQJIHUBWKP-UHFFFAOYSA-N -2 1 178.147 0.967 10 0 ACAEML O=C([O-])/C=C/[P@H](=O)[O-] 104721687 573217571 /nfs/dbraw/zinc/21/75/71/573217571.db2.gz HVJZBZUSVKITAG-OWOJBTEDSA-N -2 1 136.043 0.052 10 0 ACAEML Cc1cn2[n-]c(=O)c(C(=O)[O-])c2s1 257977533 573233520 /nfs/dbraw/zinc/23/35/20/573233520.db2.gz JGGGVPXMOWLPDI-UHFFFAOYSA-N -2 1 198.203 0.696 10 0 ACAEML COC(C)(C)c1nc([O-])c(C)c(=O)[nH]1 86071220 573243915 /nfs/dbraw/zinc/24/39/15/573243915.db2.gz KZXCHCDSJNLVOE-UHFFFAOYSA-N -2 1 198.222 0.665 10 0 ACAEML O=C([O-])C[C@H]1CCc2[n-][nH]c(=O)c2C1 74242693 573279691 /nfs/dbraw/zinc/27/96/91/573279691.db2.gz IXQHHQHULOMENU-YFKPBYRVSA-N -2 1 196.206 0.695 10 0 ACAEML O=C([O-])Cn1[n-]c2c(c1=O)CCC2 116397394 573279626 /nfs/dbraw/zinc/27/96/26/573279626.db2.gz PKZTUVFFSWMZLF-UHFFFAOYSA-N -2 1 182.179 0.162 10 0 ACAEML CCc1[n-]n(CC(=O)[O-])c(=O)c1C 116397406 573280207 /nfs/dbraw/zinc/28/02/07/573280207.db2.gz OGZMAOKUVGGCBY-UHFFFAOYSA-N -2 1 184.195 0.544 10 0 ACAEML O=C([O-])Cn1[n-]c2c(c1=O)CCCC2 116397384 573280405 /nfs/dbraw/zinc/28/04/05/573280405.db2.gz YERJLXFZIRASHU-UHFFFAOYSA-N -2 1 196.206 0.552 10 0 ACAEML O=C([O-])C[C@H]1CCc2c([n-][nH]c2=O)C1 74242734 573283125 /nfs/dbraw/zinc/28/31/25/573283125.db2.gz HQIJIRHXDANZEL-YFKPBYRVSA-N -2 1 196.206 0.695 10 0 ACAEML O=C([O-])C[C@@H]1CCc2c([n-][nH]c2=O)C1 74242735 573283445 /nfs/dbraw/zinc/28/34/45/573283445.db2.gz HQIJIRHXDANZEL-RXMQYKEDSA-N -2 1 196.206 0.695 10 0 ACAEML O=C([O-])C[C@H]1Cc2[n-][nH]c(=O)c2C1 74301172 573303842 /nfs/dbraw/zinc/30/38/42/573303842.db2.gz KKHAETUYHNVZRK-SCSAIBSYSA-N -2 1 182.179 0.305 10 0 ACAEML O=C([O-])C[C@H]1CCc2[n-][nH]c(=O)c21 74301176 573305320 /nfs/dbraw/zinc/30/53/20/573305320.db2.gz HKVHAALRTAVCCP-SCSAIBSYSA-N -2 1 182.179 0.620 10 0 ACAEML O=C([O-])C[C@@H]1Cc2[n-][nH]c(=O)c2C1 74301174 573306571 /nfs/dbraw/zinc/30/65/71/573306571.db2.gz KKHAETUYHNVZRK-BYPYZUCNSA-N -2 1 182.179 0.305 10 0 ACAEML O=C([O-])C[C@@H]1CCc2[n-][nH]c(=O)c21 74301177 573306664 /nfs/dbraw/zinc/30/66/64/573306664.db2.gz HKVHAALRTAVCCP-BYPYZUCNSA-N -2 1 182.179 0.620 10 0 ACAEML O=C([O-])C[C@H]1CCc2c1[n-][nH]c2=O 74301179 573306893 /nfs/dbraw/zinc/30/68/93/573306893.db2.gz FDPIQGSTUUCGNB-SCSAIBSYSA-N -2 1 182.179 0.620 10 0 ACAEML CC(C)(C)n1nc(CC(=O)[O-])[n-]c1=O 258006883 573336400 /nfs/dbraw/zinc/33/64/00/573336400.db2.gz GWLSLUHNXLGOFF-UHFFFAOYSA-N -2 1 199.210 0.366 10 0 ACAEML O=C([O-])CCc1ncc([O-])cn1 258289449 573344382 /nfs/dbraw/zinc/34/43/82/573344382.db2.gz BZMZSQGKSDIHEA-UHFFFAOYSA-N -2 1 168.152 0.199 10 0 ACAEML C[C@H](C(=O)[O-])c1cc(=O)o[n-]1 107220592 573425390 /nfs/dbraw/zinc/42/53/90/573425390.db2.gz ZNLBPHZEYKOPPM-VKHMYHEASA-N -2 1 157.125 0.156 10 0 ACAEML O=C([O-])C1(c2cc(=O)o[n-]2)CC1 107224069 573428009 /nfs/dbraw/zinc/42/80/09/573428009.db2.gz MCYYBLBEJMDDJG-UHFFFAOYSA-N -2 1 169.136 0.084 10 0 ACAEML O=C([O-])C1(c2cc(=O)o[n-]2)CC1 107224065 573428438 /nfs/dbraw/zinc/42/84/38/573428438.db2.gz FMINYNFKGFOZHM-UHFFFAOYSA-N -2 1 169.136 0.496 10 0 ACAEML COc1cc([O-])ccc1C(=O)C(=O)[O-] 238396450 573439576 /nfs/dbraw/zinc/43/95/76/573439576.db2.gz HJHUJVLSCHGMJW-UHFFFAOYSA-N -2 1 196.158 0.668 10 0 ACAEML Cc1[n-][nH]c(=O)c1C1(C(=O)[O-])CC1 83274616 573449084 /nfs/dbraw/zinc/44/90/84/573449084.db2.gz AWOFPAAJRXHSMR-UHFFFAOYSA-N -2 1 182.179 0.540 10 0 ACAEML C[C@@H](CC(=O)[O-])[P@](C)(=O)[O-] 238404758 573465685 /nfs/dbraw/zinc/46/56/85/573465685.db2.gz SZAJXTALHYCFED-BYPYZUCNSA-N -2 1 166.113 0.750 10 0 ACAEML C[C@H](CC(=O)[O-])c1cc(=O)o[n-]1 107224888 573477332 /nfs/dbraw/zinc/47/73/32/573477332.db2.gz MOQSUSSRQCGRSU-SCSAIBSYSA-N -2 1 171.152 0.958 10 0 ACAEML O=C([O-])c1c([O-])cnn1-c1ccco1 258685952 573496186 /nfs/dbraw/zinc/49/61/86/573496186.db2.gz TZWRIXDLINFYLF-UHFFFAOYSA-N -2 1 194.146 0.869 10 0 ACAEML CSc1nc(C(=O)[O-])n[n-]1 107326956 573520262 /nfs/dbraw/zinc/52/02/62/573520262.db2.gz YYPDLVWWSLRKSO-UHFFFAOYSA-N -2 1 159.170 0.225 10 0 ACAEML Nc1cc(C(=O)[O-])c(=S)[n-]n1 259486801 573524739 /nfs/dbraw/zinc/52/47/39/573524739.db2.gz PBAQFSXYTIDIJT-UHFFFAOYSA-N -2 1 171.181 0.046 10 0 ACAEML COc1c([O-])ccc2c1NC(=O)C2=O 238435585 573545141 /nfs/dbraw/zinc/54/51/41/573545141.db2.gz YVCGTQCPGYBKJO-UHFFFAOYSA-N -2 1 193.158 0.536 10 0 ACAEML CC(C)(C)NC(=O)C[P@](=O)([O-])O 197043468 573554200 /nfs/dbraw/zinc/55/42/00/573554200.db2.gz CPHVTVJUMPEMMW-UHFFFAOYSA-N -2 1 195.155 0.079 10 0 ACAEML O=C1CC2(CCC(C(=O)[O-])CC2)O[N-]1 257830802 573558693 /nfs/dbraw/zinc/55/86/93/573558693.db2.gz HHBNETNGBSPWKQ-UHFFFAOYSA-N -2 1 199.206 0.452 10 0 ACAEML C[C@@H](Cc1nc([O-])cc(=O)[nH]1)C(=O)[O-] 257836599 573603038 /nfs/dbraw/zinc/60/30/38/573603038.db2.gz KWLAJOJCXAEPIW-BYPYZUCNSA-N -2 1 198.178 0.151 10 0 ACAEML C[C@H](CC(=O)[O-])[P@](C)(=O)[O-] 238462970 573642578 /nfs/dbraw/zinc/64/25/78/573642578.db2.gz SZAJXTALHYCFED-SCSAIBSYSA-N -2 1 166.113 0.750 10 0 ACAEML COc1cc(C(=O)[O-])c(=S)[n-]n1 259546636 573672574 /nfs/dbraw/zinc/67/25/74/573672574.db2.gz VTKHLLUOJOHLKM-UHFFFAOYSA-N -2 1 186.192 0.472 10 0 ACAEML Cc1cc(C(=O)C(=O)[O-])c([O-])cc1O 238485476 573690012 /nfs/dbraw/zinc/69/00/12/573690012.db2.gz HSXIICZBDWJJGO-UHFFFAOYSA-N -2 1 196.158 0.674 10 0 ACAEML Cc1ccc([O-])c(C(=O)C(=O)[O-])c1 75865850 573716002 /nfs/dbraw/zinc/71/60/02/573716002.db2.gz OFXQWWYISJJVDX-UHFFFAOYSA-N -2 1 180.159 0.968 10 0 ACAEML Cc1nc[nH]c1C=C(C(=O)[O-])C(=O)[O-] 238493864 573717558 /nfs/dbraw/zinc/71/75/58/573717558.db2.gz GQEBLOJBYMNNII-UHFFFAOYSA-N -2 1 196.162 0.271 10 0 ACAEML CC(C)[C@@H](C(=O)[O-])c1cc(=O)o[n-]1 107231383 573785004 /nfs/dbraw/zinc/78/50/04/573785004.db2.gz RYMVLJSHUZUJGZ-SSDOTTSWSA-N -2 1 185.179 0.792 10 0 ACAEML O=C([O-])CCc1nc[nH]c1[O-] 100397249 573801655 /nfs/dbraw/zinc/80/16/55/573801655.db2.gz OWVUGOIAIJBQNX-UHFFFAOYSA-N -2 1 156.141 0.133 10 0 ACAEML CC(=O)c1c(O)cc([O-])cc1C(=O)[O-] 238124423 573815265 /nfs/dbraw/zinc/81/52/65/573815265.db2.gz BCMLTGKLGJAAOW-UHFFFAOYSA-N -2 1 196.158 0.999 10 0 ACAEML Cn1[n-]c2c(c1=O)C[C@H](CC(=O)[O-])C2 238530602 573821969 /nfs/dbraw/zinc/82/19/69/573821969.db2.gz XNJSEBMQGWECIP-YFKPBYRVSA-N -2 1 196.206 0.315 10 0 ACAEML Cn1[n-]c2c(c1=O)CC[C@@H]2CC(=O)[O-] 238531200 573827936 /nfs/dbraw/zinc/82/79/36/573827936.db2.gz FRMDNUFIBWSAKE-RXMQYKEDSA-N -2 1 196.206 0.630 10 0 ACAEML O=C([O-])Cn1[n-]c2c(c1=O)CCC2 109224137 573828404 /nfs/dbraw/zinc/82/84/04/573828404.db2.gz PBWPGHVFIXBSDR-RXMQYKEDSA-N -2 1 182.179 0.069 10 0 ACAEML Cc1cc(C(=O)[O-])nc2cc(=O)[n-]n12 238531855 573832828 /nfs/dbraw/zinc/83/28/28/573832828.db2.gz JHUFSYFKWPISTA-UHFFFAOYSA-N -2 1 193.162 0.442 10 0 ACAEML Cc1c(O)ccc(C(=O)C(=O)[O-])c1[O-] 238539121 573851712 /nfs/dbraw/zinc/85/17/12/573851712.db2.gz JYVNFGRVIZKZQH-UHFFFAOYSA-N -2 1 196.158 0.674 10 0 ACAEML CCC(C)(C)Oc1nc([O-])cc(=O)[n-]1 238186851 573921628 /nfs/dbraw/zinc/92/16/28/573921628.db2.gz VGFDRKURMCZFLJ-UHFFFAOYSA-N -2 1 198.222 0.594 10 0 ACAEML O=C([O-])CCCC[P@H](=O)[O-] 81131428 573932729 /nfs/dbraw/zinc/93/27/29/573932729.db2.gz OUEIQYQYORYOEY-UHFFFAOYSA-N -2 1 166.113 0.708 10 0 ACAEML CCNc1cc(C(=O)[O-])c(=S)[n-]n1 259585808 573935359 /nfs/dbraw/zinc/93/53/59/573935359.db2.gz ZBRIYIQLVDFBDS-UHFFFAOYSA-N -2 1 199.235 0.895 10 0 ACAEML CC(C)[C@@H](C(=O)[O-])[P@](=O)([O-])O 104396085 573971408 /nfs/dbraw/zinc/97/14/08/573971408.db2.gz TYYRGQPQSLVCJY-BYPYZUCNSA-N -3 1 182.112 0.273 10 0 ACAEML CC(C)[C@H](C(=O)[O-])[P@](=O)([O-])O 104396088 573974625 /nfs/dbraw/zinc/97/46/25/573974625.db2.gz TYYRGQPQSLVCJY-SCSAIBSYSA-N -3 1 182.112 0.273 10 0 ACAEML CCn1c([O-])cc(C)c(C(=O)[O-])c1=O 104405357 573980804 /nfs/dbraw/zinc/98/08/04/573980804.db2.gz YSVIAMVQHDEMCH-UHFFFAOYSA-N -2 1 197.190 0.580 10 0 ACAEML Cc1cc([O-])c(C(=O)C(=O)[O-])cc1O 258198823 574006768 /nfs/dbraw/zinc/00/67/68/574006768.db2.gz YEDXERNNRPDPMC-UHFFFAOYSA-N -2 1 196.158 0.674 10 0 ACAEML C[C@](N)(C(=O)[O-])c1ccc(C(=O)[O-])o1 104500948 574017289 /nfs/dbraw/zinc/01/72/89/574017289.db2.gz KOAFCEWCFPTHBW-MRVPVSSYSA-N -2 1 199.162 0.236 10 0 ACAEML O=c1oc2cc([O-])ccc2c([O-])c1O 6042 575189498 /nfs/dbraw/zinc/18/94/98/575189498.db2.gz VFFGWULJVKSMII-UHFFFAOYSA-N -2 1 194.142 0.910 10 0 ACAEML CCOCc1nc(C(=O)[O-])cc(=O)[n-]1 393670238 582483667 /nfs/dbraw/zinc/48/36/67/582483667.db2.gz FMZJGVVCXMMLLE-UHFFFAOYSA-N -2 1 198.178 0.417 10 0 ACAEML O=C([O-])C[P@@](=O)(O[O-])OO 201022733 491040300 /nfs/dbraw/zinc/04/03/00/491040300.db2.gz XSUIDYWQGMSYRJ-UHFFFAOYSA-N -3 1 172.029 0.243 10 0 ACAEML O=C([O-])CC1(c2nnn[n-]2)CCC1 828499765 1449337892 /nfs/dbraw/zinc/33/78/92/1449337892.db2.gz CPPHFDOGGRKXIQ-UHFFFAOYSA-N -2 1 182.183 0.096 10 0 ACAEML C/C(=C\[P@](=O)([O-])O)C(=O)[O-] 34513234 166051214 /nfs/dbraw/zinc/05/12/14/166051214.db2.gz XGDAHZFVQMTYCT-NSCUHMNNSA-N -2 1 166.069 0.153 10 0 in-vitro ACAEML CC(=O)NC(C)(C)P(=O)([O-])[O-] 39125849 166268142 /nfs/dbraw/zinc/26/81/42/166268142.db2.gz YMHPEPZGRLXAOT-UHFFFAOYSA-N -2 1 181.128 0.036 10 0 ACAEML CCCO[P@](=O)([O-])CC(=O)[O-] 3626070 167017211 /nfs/dbraw/zinc/01/72/11/167017211.db2.gz ZYMDKNGIUNTPHN-UHFFFAOYSA-N -2 1 182.112 0.683 10 0 ACAEML CCOC(=O)[N-]c1n[n-]c(C)nc1=O 238289814 167343919 /nfs/dbraw/zinc/34/39/19/167343919.db2.gz OCMHTOZROVVAGY-UHFFFAOYSA-N -2 1 198.182 0.042 10 0 ACAEML CNc1cc(C(=O)[O-])nc(C(=O)[O-])c1 39084289 168063885 /nfs/dbraw/zinc/06/38/85/168063885.db2.gz PCDWMZCDMDKBCH-UHFFFAOYSA-N -2 1 196.162 0.520 10 0 ACAEML COc1cc([O-])cc(C(=O)[O-])c1C=O 28641070 168236619 /nfs/dbraw/zinc/23/66/19/168236619.db2.gz IUOZSRREQSUYNI-UHFFFAOYSA-N -2 1 196.158 0.912 10 0 ACAEML CSC(=S)[N-]CCC(=O)[O-] 139283970 168296607 /nfs/dbraw/zinc/29/66/07/168296607.db2.gz PBBKFUOGKZPENI-UHFFFAOYSA-N -2 1 179.266 0.699 10 0 ACAEML Cc1oc(=O)cc([O-])c1C(=O)[O-] 75558363 169006948 /nfs/dbraw/zinc/00/69/48/169006948.db2.gz INZJJDXIUXWKGG-UHFFFAOYSA-N -2 1 170.120 0.352 10 0 ACAEML Nc1nc2cc(C(=O)[O-])cc([O-])c2o1 82893739 169307027 /nfs/dbraw/zinc/30/70/27/169307027.db2.gz UFTYZQDUSJEHNA-UHFFFAOYSA-N -2 1 194.146 0.814 10 0 ACAEML O=C([O-])CCC1N=CC([O-])=N1 105864951 169340084 /nfs/dbraw/zinc/34/00/84/169340084.db2.gz JYAAFGPEGBVFMX-UHFFFAOYSA-N -2 1 156.141 0.133 10 0 ACAEML O=C([O-])Cc1n[n-]c(=S)s1 33364665 169344631 /nfs/dbraw/zinc/34/46/31/169344631.db2.gz MYTWYPWDKHLWED-UHFFFAOYSA-N -2 1 176.222 0.454 10 0 ACAEML O=C([O-])[C@@H]1CCCc2c1[n-][nH]c2=O 26441262 169346788 /nfs/dbraw/zinc/34/67/88/169346788.db2.gz KIIRLCXWKTUTBQ-RXMQYKEDSA-N -2 1 182.179 0.620 10 0 ACAEML O=C([O-])[C@@H]1CC[P@](=O)([O-])C1 66066095 169348002 /nfs/dbraw/zinc/34/80/02/169348002.db2.gz DKHMOFPEVFYDBP-SCSAIBSYSA-N -2 1 164.097 0.361 10 0 ACAEML O=C([O-])[C@H]1CC[P@](=O)([O-])C1 66066097 169352748 /nfs/dbraw/zinc/35/27/48/169352748.db2.gz DKHMOFPEVFYDBP-BYPYZUCNSA-N -2 1 164.097 0.361 10 0 ACAEML O=C([O-])[C@H]1CCCc2c1[n-][nH]c2=O 26441265 169353010 /nfs/dbraw/zinc/35/30/10/169353010.db2.gz KIIRLCXWKTUTBQ-YFKPBYRVSA-N -2 1 182.179 0.620 10 0 ACAEML O=C([O-])c1cc(=O)c(C(=O)[O-])c[nH]1 75576175 169356191 /nfs/dbraw/zinc/35/61/91/169356191.db2.gz ONTUGERKWCTYSU-UHFFFAOYSA-N -2 1 183.119 0.184 10 0 ACAEML O=C([O-])c1cc(F)c(=O)[n-]c1Cl 113720991 169356660 /nfs/dbraw/zinc/35/66/60/169356660.db2.gz XGSLNYBJMNOLDZ-UHFFFAOYSA-N -2 1 191.545 0.866 10 0 ACAEML O=C([O-])c1cc([O-])c2oc(=O)oc2c1 62720315 169356959 /nfs/dbraw/zinc/35/69/59/169356959.db2.gz PHEDSZNJFFEKLL-UHFFFAOYSA-N -2 1 196.114 0.790 10 0 ACAEML O=C([O-])c1cnc(C(=O)[O-])c(O)c1 34134122 169359665 /nfs/dbraw/zinc/35/96/65/169359665.db2.gz HOXZFUSLUWKEQZ-UHFFFAOYSA-N -2 1 183.119 0.184 10 0 ACAEML O=Cc1c(O)cc([O-])cc1C(=O)[O-] 28641545 169402557 /nfs/dbraw/zinc/40/25/57/169402557.db2.gz VBPLTEDGQCTROL-UHFFFAOYSA-N -2 1 182.131 0.609 10 0 ACAEML O=C([O-])Cc1ccc([O-])c2n[nH]cc12 34110219 171052783 /nfs/dbraw/zinc/05/27/83/171052783.db2.gz UGQNUJVVCPCPQN-UHFFFAOYSA-N -2 1 192.174 0.896 10 0 ACAEML O=C([O-])c1nsc2c(=O)cc[n-]c12 75397411 171111565 /nfs/dbraw/zinc/11/15/65/171111565.db2.gz IYXWFTFEBUXIGA-UHFFFAOYSA-N -2 1 196.187 0.683 10 0 ACAEML O=C([O-])C1=NCC(O)=C1C(=O)[O-] 75560676 171113050 /nfs/dbraw/zinc/11/30/50/171113050.db2.gz WLHWFEFYXUQNER-UHFFFAOYSA-N -2 1 171.108 0.117 10 0 ACAEML COc1ccc([O-])c(C(=O)C(=O)[O-])c1 75598672 171114382 /nfs/dbraw/zinc/11/43/82/171114382.db2.gz RWXYSZQKDXQASL-UHFFFAOYSA-N -2 1 196.158 0.668 10 0 ACAEML O=C([O-])[C@@H]1SCc2[n-][nH]c(=O)c21 82392400 171169649 /nfs/dbraw/zinc/16/96/49/171169649.db2.gz MEQRBYWRLCOQEA-SCSAIBSYSA-N -2 1 186.192 0.488 10 0 ACAEML O=C([O-])[C@H]1SCc2[n-][nH]c(=O)c21 82392401 171169756 /nfs/dbraw/zinc/16/97/56/171169756.db2.gz MEQRBYWRLCOQEA-BYPYZUCNSA-N -2 1 186.192 0.488 10 0 ACAEML O=C([O-])C(=O)c1cc(O)ccc1[O-] 13341427 171216099 /nfs/dbraw/zinc/21/60/99/171216099.db2.gz SCNPHCTWQVVPOU-UHFFFAOYSA-N -2 1 182.131 0.365 10 0 ACAEML O=C([O-])N1CCC(c2nn[n-]n2)CC1 616620607 347126095 /nfs/dbraw/zinc/12/60/95/347126095.db2.gz FFDMIHCCEWQZKG-UHFFFAOYSA-N -2 1 197.198 0.057 10 0 ACAEML C[P@](=O)([O-])CCCC(=O)[O-] 34179522 343112962 /nfs/dbraw/zinc/11/29/62/343112962.db2.gz AKAIYXRPMRQJCA-UHFFFAOYSA-N -2 1 166.113 0.751 10 0 in-vitro ACAEML C=CC(=O)OCCC[P@@](=O)([O-])O 34303724 343116001 /nfs/dbraw/zinc/11/60/01/343116001.db2.gz WNYWRRLHDUIGOL-UHFFFAOYSA-N -2 1 194.123 0.283 10 0 ACAEML CSC(=S)[N-][C@@H](C)C(=O)[O-] 34413900 343118889 /nfs/dbraw/zinc/11/88/89/343118889.db2.gz HMGRQYDFKKGIGH-VKHMYHEASA-N -2 1 179.266 0.697 10 0 ACAEML Cc1cc([O-])c(C(=O)[O-])c(=O)o1 39188728 343205466 /nfs/dbraw/zinc/20/54/66/343205466.db2.gz ZBSSJMPQEWMZIR-UHFFFAOYSA-N -2 1 170.120 0.352 10 0 ACAEML Cc1c([O-])nc2cc[n-]n2c1=O 39214640 343206383 /nfs/dbraw/zinc/20/63/83/343206383.db2.gz AOKJZHMJHKASHV-UHFFFAOYSA-N -2 1 165.152 0.449 10 0 ACAEML CC[P@](=O)([O-])CCC(=O)[O-] 113614798 343759707 /nfs/dbraw/zinc/75/97/07/343759707.db2.gz NTECLNXJUWYYGM-UHFFFAOYSA-N -2 1 166.113 0.751 10 0 ACAEML CC[P@](=O)([O-])C[C@@H](C)C(=O)[O-] 113615084 343759864 /nfs/dbraw/zinc/75/98/64/343759864.db2.gz AWAIWEBVXBRHGF-RXMQYKEDSA-N -2 1 180.140 0.997 10 0 ACAEML CC[P@](=O)([O-])C[C@H](C)C(=O)[O-] 113615086 343759963 /nfs/dbraw/zinc/75/99/63/343759963.db2.gz AWAIWEBVXBRHGF-YFKPBYRVSA-N -2 1 180.140 0.997 10 0 ACAEML Cc1cc(C(=O)[O-])n2[n-]c(=O)cc2n1 118509202 343775671 /nfs/dbraw/zinc/77/56/71/343775671.db2.gz LBUOTKUCHMBKHE-UHFFFAOYSA-N -2 1 193.162 0.442 10 0 ACAEML Cc1cnc(C)c(=NOCC(=O)[O-])[n-]1 135181590 343956798 /nfs/dbraw/zinc/95/67/98/343956798.db2.gz YOFSWWIOPANKMK-UHFFFAOYSA-N -2 1 197.194 0.522 10 0 ACAEML O=c1[n-]cnc([S-])c1Cl 163055170 344218795 /nfs/dbraw/zinc/21/87/95/344218795.db2.gz PMZXPPYLDBDAJZ-UHFFFAOYSA-N -2 1 162.601 0.712 10 0 ACAEML O=P([O-])([O-])[C@H]1CCCO1 164432330 344244424 /nfs/dbraw/zinc/24/44/24/344244424.db2.gz GIJWUURBSGVEEY-BYPYZUCNSA-N -2 1 152.086 0.301 10 0 ACAEML O=P([O-])([O-])[C@@H]1CCCO1 164432455 344244645 /nfs/dbraw/zinc/24/46/45/344244645.db2.gz GIJWUURBSGVEEY-SCSAIBSYSA-N -2 1 152.086 0.301 10 0 ACAEML Cn1[n-]cc2c(=N)c(C(=O)[O-])cnc1-2 170592821 344354378 /nfs/dbraw/zinc/35/43/78/344354378.db2.gz ORJOTHYGVPPRGM-UHFFFAOYSA-N -2 1 192.178 0.031 10 0 ACAEML C/C(=C/C(=O)[O-])[P@](=O)([O-])O 218070568 344409264 /nfs/dbraw/zinc/40/92/64/344409264.db2.gz VFHPKRBLCTUMIO-IHWYPQMZSA-N -2 1 166.069 0.153 10 0 ACAEML Nc1cc([N+](=O)[O-])c(C(=O)[O-])cc1[O-] 223958856 344464656 /nfs/dbraw/zinc/46/46/56/344464656.db2.gz DCUUVURAKVBFFL-UHFFFAOYSA-N -2 1 198.134 0.581 10 0 ACAEML CCc1c[nH]n2c(=O)[n-]c(=S)nc12 238325571 344800905 /nfs/dbraw/zinc/80/09/05/344800905.db2.gz FHAIDUKTSDDUIN-UHFFFAOYSA-N -2 1 196.235 0.643 10 0 ACAEML O=C([O-])Cc1ncc([O-])cc1F 238619410 344816059 /nfs/dbraw/zinc/81/60/59/344816059.db2.gz FKICPZHONPGHQH-UHFFFAOYSA-N -2 1 171.127 0.553 10 0 ACAEML O=C([O-])Cc1ccnc(F)c1[O-] 238696182 344819532 /nfs/dbraw/zinc/81/95/32/344819532.db2.gz SWPUXUQRSSUPIL-UHFFFAOYSA-N -2 1 171.127 0.553 10 0 ACAEML Cc1cc(=O)c2c(=O)[n-]n(C)c2[nH]1 306370738 345239022 /nfs/dbraw/zinc/23/90/22/345239022.db2.gz NTTRJUTYKHFXQT-UHFFFAOYSA-N -2 1 179.179 0.276 10 0 ACAEML O=c1cc([O-])nc(-c2csnn2)[n-]1 306439657 345299739 /nfs/dbraw/zinc/29/97/39/345299739.db2.gz AIJGLUNMLCCOFB-UHFFFAOYSA-N -2 1 196.191 0.406 10 0 ACAEML O=P([O-])([O-])[C@H](O)c1cccs1 306468369 345329707 /nfs/dbraw/zinc/32/97/07/345329707.db2.gz RYLZRFGDSYRXJW-YFKPBYRVSA-N -2 1 194.148 0.917 10 0 ACAEML O=P([O-])([O-])[C@@H](O)c1cccs1 306468367 345329961 /nfs/dbraw/zinc/32/99/61/345329961.db2.gz RYLZRFGDSYRXJW-RXMQYKEDSA-N -2 1 194.148 0.917 10 0 ACAEML CNc1ccc2nc(C(=O)[O-])nc-2[n-]1 306592299 345469936 /nfs/dbraw/zinc/46/99/36/345469936.db2.gz ZNSNLYSNMUBJOS-UHFFFAOYSA-N -2 1 192.178 0.698 10 0 ACAEML O=C([O-])N1CCCC[C@@H]1c1nn[n-]n1 616613339 347118418 /nfs/dbraw/zinc/11/84/18/347118418.db2.gz WFUNOAZTEIVUAR-RXMQYKEDSA-N -2 1 197.198 0.405 10 0 ACAEML O=C([O-])N1CCCC[C@H]1c1nn[n-]n1 616616882 347123277 /nfs/dbraw/zinc/12/32/77/347123277.db2.gz WFUNOAZTEIVUAR-YFKPBYRVSA-N -2 1 197.198 0.405 10 0 ACAEML O=C([O-])N1CCC[C@H](c2nn[n-]n2)C1 616618915 347125072 /nfs/dbraw/zinc/12/50/72/347125072.db2.gz WTNZPQZIHSJKPS-YFKPBYRVSA-N -2 1 197.198 0.057 10 0 ACAEML O=C([O-])N1CCC[C@@H](c2nn[n-]n2)C1 616618752 347125324 /nfs/dbraw/zinc/12/53/24/347125324.db2.gz WTNZPQZIHSJKPS-RXMQYKEDSA-N -2 1 197.198 0.057 10 0 ACAEML O=P([O-])([O-])[C@H](O)c1cccnc1 26276986 351418309 /nfs/dbraw/zinc/41/83/09/351418309.db2.gz MACCAGQSGQFPRR-LURJTMIESA-N -2 1 189.107 0.250 10 0 ACAEML O=P([O-])([O-])[C@@H](O)c1cccnc1 26276980 351418372 /nfs/dbraw/zinc/41/83/72/351418372.db2.gz MACCAGQSGQFPRR-ZCFIWIBFSA-N -2 1 189.107 0.250 10 0 ACAEML [O-]c1cnn2c([O-])cccc12 39133898 351494953 /nfs/dbraw/zinc/49/49/53/351494953.db2.gz GQUIRBFHFHGCSY-UHFFFAOYSA-N -2 1 150.137 0.746 10 0 ACAEML O=c1cc([O-])nc(-c2ccco2)[n-]1 39188554 351496614 /nfs/dbraw/zinc/49/66/14/351496614.db2.gz BTVLIKJDLVDFOL-UHFFFAOYSA-N -2 1 178.147 0.736 10 0 ACAEML O=c1[n-]nc2[n-]c3ccccc3n12 72416468 351619835 /nfs/dbraw/zinc/61/98/35/351619835.db2.gz KTWMSBXRHWMDDR-UHFFFAOYSA-N -2 1 174.163 0.916 10 0 ACAEML C/C(=C\C(=O)[O-])[P@](=O)([O-])O 224988549 351797325 /nfs/dbraw/zinc/79/73/25/351797325.db2.gz VFHPKRBLCTUMIO-NSCUHMNNSA-N -2 1 166.069 0.153 10 0 ACAEML O=P([O-])([O-])C1(O)CCCC1 238638180 351823176 /nfs/dbraw/zinc/82/31/76/351823176.db2.gz DLGGZJKVOZWUNF-UHFFFAOYSA-N -2 1 166.113 0.427 10 0 ACAEML NC(=O)c1c([S-])ccc(F)c1[O-] 575706554 352891797 /nfs/dbraw/zinc/89/17/97/352891797.db2.gz ZUSVKSCVRZQGAL-UHFFFAOYSA-N -2 1 187.195 0.919 10 0 ACAEML NC(=O)c1c([O-])cc(F)cc1[S-] 575706361 352891875 /nfs/dbraw/zinc/89/18/75/352891875.db2.gz UYAVATVJUHBBIF-UHFFFAOYSA-N -2 1 187.195 0.919 10 0 ACAEML NC(=O)c1ccc([S-])c(F)c1[O-] 575705865 352892187 /nfs/dbraw/zinc/89/21/87/352892187.db2.gz PHZRRQMFEPNPEQ-UHFFFAOYSA-N -2 1 187.195 0.919 10 0 ACAEML O=C([O-])C[C@@H]1CCc2c1[n-][nH]c2=O 74301181 573302655 /nfs/dbraw/zinc/30/26/55/573302655.db2.gz FDPIQGSTUUCGNB-BYPYZUCNSA-N -2 1 182.179 0.620 10 0 ACAEML C[C@@H](C(=O)[O-])c1cc(=O)o[n-]1 107220597 573424025 /nfs/dbraw/zinc/42/40/25/573424025.db2.gz ZNLBPHZEYKOPPM-GSVOUGTGSA-N -2 1 157.125 0.156 10 0 ACAEML O=C([O-])Cc1nn(C2CCC2)c(=O)[n-]1 258025419 573424099 /nfs/dbraw/zinc/42/40/99/573424099.db2.gz IIEVKZCTGBYCGP-UHFFFAOYSA-N -2 1 197.194 0.336 10 0 ACAEML O=C([O-])CCc1cc(=O)o[n-]1 107220588 573424627 /nfs/dbraw/zinc/42/46/27/573424627.db2.gz CFQKLOZMXOWJAJ-UHFFFAOYSA-N -2 1 157.125 0.397 10 0 ACAEML O=C([O-])CCn1[n-]c2c(c1=O)CCC2 257815961 573469598 /nfs/dbraw/zinc/46/95/98/573469598.db2.gz DEIOKLCJRHXFIJ-UHFFFAOYSA-N -2 1 196.206 0.552 10 0 ACAEML COc1n[n-]c(=S)cc1C(=O)[O-] 259476821 573499695 /nfs/dbraw/zinc/49/96/95/573499695.db2.gz OFJRZTDXSPOTSK-UHFFFAOYSA-N -2 1 186.192 0.472 10 0 ACAEML COc1cccc(C(=O)C(=O)[O-])c1[O-] 258047625 573499823 /nfs/dbraw/zinc/49/98/23/573499823.db2.gz KGPYASMSMGVEJS-UHFFFAOYSA-N -2 1 196.158 0.668 10 0 ACAEML O=Cc1cc([O-])ccc1C(=O)C(=O)[O-] 258059342 573532077 /nfs/dbraw/zinc/53/20/77/573532077.db2.gz LIKMNKJEQAONPM-UHFFFAOYSA-N -2 1 194.142 0.472 10 0 ACAEML CC(C)n1nc(CCC(=O)[O-])[n-]c1=O 257836093 573598509 /nfs/dbraw/zinc/59/85/09/573598509.db2.gz AKUPTHJYGRLOOP-UHFFFAOYSA-N -2 1 199.210 0.582 10 0 ACAEML C[C@H](Cc1nc([O-])cc(=O)[nH]1)C(=O)[O-] 257836600 573602467 /nfs/dbraw/zinc/60/24/67/573602467.db2.gz KWLAJOJCXAEPIW-SCSAIBSYSA-N -2 1 198.178 0.151 10 0 ACAEML O=C([O-])Cn1[n-]c2c(c1=O)CCCC2 109224134 573826135 /nfs/dbraw/zinc/82/61/35/573826135.db2.gz FTXILQPIOYWDNJ-LURJTMIESA-N -2 1 196.206 0.459 10 0 ACAEML Cn1[n-]c2c(c1=O)CC[C@H]2CC(=O)[O-] 238531261 573831104 /nfs/dbraw/zinc/83/11/04/573831104.db2.gz FRMDNUFIBWSAKE-YFKPBYRVSA-N -2 1 196.206 0.630 10 0 ACAEML Cn1cc2cc(C(=O)[O-])cc([O-])c2n1 257898157 573913803 /nfs/dbraw/zinc/91/38/03/573913803.db2.gz YHBONRAESWQJAU-UHFFFAOYSA-N -2 1 192.174 0.977 10 0 ACAEML CC(C)(C(=O)[O-])c1nc([O-])cc(=O)[nH]1 257905394 573934194 /nfs/dbraw/zinc/93/41/94/573934194.db2.gz ZLHFUTZALHQDOB-UHFFFAOYSA-N -2 1 198.178 0.250 10 0 ACAEML