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167369924 /nfs/dbraw/zinc/36/99/24/167369924.db2.gz UMAGGVUZZDOQKV-UHFFFAOYSA-N -1 3 181.191 1.394 40 0 ADABHM CCOC(=O)c1ccoc1[O-] 402339 167370890 /nfs/dbraw/zinc/37/08/90/167370890.db2.gz ZSAXUVURNNSDRA-UHFFFAOYSA-N -1 3 156.137 1.162 40 0 ADABHM CCOC(=O)c1cccc(F)c1[O-] 44200238 167370957 /nfs/dbraw/zinc/37/09/57/167370957.db2.gz MWQUIKBBCVZWAL-UHFFFAOYSA-N -1 3 184.166 1.708 40 0 ADABHM CCOC(=O)c1ccc([O-])c(C)c1 21303579 167371950 /nfs/dbraw/zinc/37/19/50/167371950.db2.gz JWDKYAFBFMULRY-UHFFFAOYSA-N -1 3 180.203 1.877 40 0 ADABHM CCOC(=O)c1ccc([O-])cc1C 44606178 167372052 /nfs/dbraw/zinc/37/20/52/167372052.db2.gz KPFPCGFKQNSWSQ-UHFFFAOYSA-N -1 3 180.203 1.877 40 0 in-vitro ADABHM CCOC(=O)c1nnc(CC(C)C)[n-]1 82433725 167373464 /nfs/dbraw/zinc/37/34/64/167373464.db2.gz FGEPSPNAFSJBTN-UHFFFAOYSA-N -1 3 197.238 1.180 40 0 ADABHM CCOC(=O)c1nc(CC(C)C)n[n-]1 82433725 167373468 /nfs/dbraw/zinc/37/34/68/167373468.db2.gz FGEPSPNAFSJBTN-UHFFFAOYSA-N -1 3 197.238 1.180 40 0 ADABHM CCOC(=O)c1n[n-]c(CC(C)C)n1 82433725 167373471 /nfs/dbraw/zinc/37/34/71/167373471.db2.gz FGEPSPNAFSJBTN-UHFFFAOYSA-N -1 3 197.238 1.180 40 0 ADABHM CCOC(=O)c1n[n-]c(C)c1F 72190651 167374150 /nfs/dbraw/zinc/37/41/50/167374150.db2.gz IORLZUSUXYOBTQ-UHFFFAOYSA-N -1 3 172.159 1.034 40 0 ADABHM CCOC(=O)c1[n-]nc(C)c1F 72190651 167374152 /nfs/dbraw/zinc/37/41/52/167374152.db2.gz IORLZUSUXYOBTQ-UHFFFAOYSA-N -1 3 172.159 1.034 40 0 ADABHM CCOC(=O)c1nnc(C(C)(C)C)[n-]1 82433727 167375229 /nfs/dbraw/zinc/37/52/29/167375229.db2.gz GILXOGYTUAOFSE-UHFFFAOYSA-N -1 3 197.238 1.279 40 0 ADABHM CCOC(=O)c1nc(C(C)(C)C)n[n-]1 82433727 167375231 /nfs/dbraw/zinc/37/52/31/167375231.db2.gz GILXOGYTUAOFSE-UHFFFAOYSA-N -1 3 197.238 1.279 40 0 ADABHM CCOC(=O)c1n[n-]c(C(C)(C)C)n1 82433727 167375232 /nfs/dbraw/zinc/37/52/32/167375232.db2.gz GILXOGYTUAOFSE-UHFFFAOYSA-N -1 3 197.238 1.279 40 0 ADABHM CCOC(=O)c1nnc(C(C)C)[n-]1 82431422 167376006 /nfs/dbraw/zinc/37/60/06/167376006.db2.gz LFMSYFNEJPPXKL-UHFFFAOYSA-N -1 3 183.211 1.105 40 0 ADABHM CCOC(=O)c1nc(C(C)C)n[n-]1 82431422 167376007 /nfs/dbraw/zinc/37/60/07/167376007.db2.gz LFMSYFNEJPPXKL-UHFFFAOYSA-N -1 3 183.211 1.105 40 0 ADABHM CCOC(=O)c1n[n-]c(C(C)C)n1 82431422 167376009 /nfs/dbraw/zinc/37/60/09/167376009.db2.gz LFMSYFNEJPPXKL-UHFFFAOYSA-N -1 3 183.211 1.105 40 0 ADABHM CCOC(=O)c1cnc(C)c([O-])c1 75570462 167376181 /nfs/dbraw/zinc/37/61/81/167376181.db2.gz UHOAHFQMCGNFSO-UHFFFAOYSA-N -1 3 181.191 1.272 40 0 ADABHM CCOC(=O)c1nc2ccc[n-]c-2n1 39617089 167377087 /nfs/dbraw/zinc/37/70/87/167377087.db2.gz IXUVLJDKQGPXCK-UHFFFAOYSA-N -1 3 191.190 1.135 40 0 ADABHM CN(C)C(=O)Cc1ccc([O-])c(F)c1 336239022 167822279 /nfs/dbraw/zinc/82/22/79/167822279.db2.gz YPCPVFOVNVVRQA-UHFFFAOYSA-N -1 3 197.209 1.162 40 0 ADABHM CNCc1cc(C(=O)[O-])ccc1OC 22200834 168016973 /nfs/dbraw/zinc/01/69/73/168016973.db2.gz KTXBXLDMCMTZKH-UHFFFAOYSA-N -1 3 195.218 1.113 40 0 ADABHM CN[C@@H](C(=O)[O-])c1ccccc1F 37181133 168030040 /nfs/dbraw/zinc/03/00/40/168030040.db2.gz DHCSBGMXINMJDQ-MRVPVSSYSA-N -1 3 183.182 1.171 40 0 ADABHM CN[C@H](C(=O)[O-])c1ccccc1F 37181131 168046679 /nfs/dbraw/zinc/04/66/79/168046679.db2.gz DHCSBGMXINMJDQ-QMMMGPOBSA-N -1 3 183.182 1.171 40 0 ADABHM CNc1nc[n-]c2nc(Cl)nc1-2 1595896 168073871 /nfs/dbraw/zinc/07/38/71/168073871.db2.gz WKCPSQUNIKEUBI-UHFFFAOYSA-N -1 3 183.602 1.048 40 0 ADABHM CNc1[n-]cnc2nc(Cl)nc1-2 1595896 168073872 /nfs/dbraw/zinc/07/38/72/168073872.db2.gz WKCPSQUNIKEUBI-UHFFFAOYSA-N -1 3 183.602 1.048 40 0 ADABHM CNc1ncnc2[n-]c(Cl)nc12 1595896 168073874 /nfs/dbraw/zinc/07/38/74/168073874.db2.gz WKCPSQUNIKEUBI-UHFFFAOYSA-N -1 3 183.602 1.048 40 0 ADABHM CNc1ncnc2nc(Cl)[n-]c12 1595896 168073875 /nfs/dbraw/zinc/07/38/75/168073875.db2.gz WKCPSQUNIKEUBI-UHFFFAOYSA-N -1 3 183.602 1.048 40 0 ADABHM COC(=O)CCc1ccc([O-])cc1F 95635351 168088893 /nfs/dbraw/zinc/08/88/93/168088893.db2.gz HZXPCDCVSDNIIQ-UHFFFAOYSA-N -1 3 198.193 1.637 40 0 in-vitro ADABHM COC(=O)c1cc2c([O-])cccc2o1 34305382 168129731 /nfs/dbraw/zinc/12/97/31/168129731.db2.gz ALEVHDFRQGVTOE-UHFFFAOYSA-N -1 3 192.170 1.925 40 0 ADABHM COC(=O)c1ccc(C(C)=O)[n-]1 34413289 168129904 /nfs/dbraw/zinc/12/99/04/168129904.db2.gz UTWIJBZMBZBCEV-UHFFFAOYSA-N -1 3 167.164 1.004 40 0 in-vitro ADABHM COCCOc1ccc(C=O)c([O-])c1 72219715 168171485 /nfs/dbraw/zinc/17/14/85/168171485.db2.gz AWYRKDNUDZTQMV-UHFFFAOYSA-N -1 3 196.202 1.230 40 0 ADABHM COCCc1cnc(C(C)C)[n-]c1=O 85396376 168175538 /nfs/dbraw/zinc/17/55/38/168175538.db2.gz XFRQQRFCECQMIT-UHFFFAOYSA-N -1 3 196.250 1.082 40 0 ADABHM COCOc1ccc(C=O)c([O-])c1 3851419 168178155 /nfs/dbraw/zinc/17/81/55/168178155.db2.gz VYLBFPQDUSNVCA-UHFFFAOYSA-N -1 3 182.175 1.187 40 0 ADABHM COCc1c(C)cnc(C)c1[O-] 517451 168193316 /nfs/dbraw/zinc/19/33/16/168193316.db2.gz XESMYPOMWVOCLV-UHFFFAOYSA-N -1 3 167.208 1.550 40 0 biogenic ADABHM COc1c([O-])cc(C=O)cc1Cl 26579072 168226347 /nfs/dbraw/zinc/22/63/47/168226347.db2.gz OGAFORQFPLHRBI-UHFFFAOYSA-N -1 3 186.594 1.867 40 0 ADABHM COc1c([O-])ccc(F)c1F 39088849 168226376 /nfs/dbraw/zinc/22/63/76/168226376.db2.gz DRAJNEGYKGRZLU-UHFFFAOYSA-N -1 3 160.119 1.679 40 0 in-vitro ADABHM COc1c([O-])ccc(C(C)=O)c1OC 39291472 168226748 /nfs/dbraw/zinc/22/67/48/168226748.db2.gz JWOQTVIARKKZNB-UHFFFAOYSA-N -1 3 196.202 1.612 40 0 ADABHM COc1c([O-])ccc(C(C)=O)c1N 75629422 168227822 /nfs/dbraw/zinc/22/78/22/168227822.db2.gz DLPKUYALAOIGBP-UHFFFAOYSA-N -1 3 181.191 1.186 40 0 ADABHM COc1cnc(SC)[n-]c1=S 1684917 168227963 /nfs/dbraw/zinc/22/79/63/168227963.db2.gz VOXINCWYFUKYCM-UHFFFAOYSA-N -1 3 188.277 1.870 40 0 ADABHM COc1cc(C)cc([O-])c1C=O 1727360 168230018 /nfs/dbraw/zinc/23/00/18/168230018.db2.gz HEAFAVIWDSGTMD-UHFFFAOYSA-N -1 3 166.176 1.522 40 0 ADABHM COc1cc(Cl)c2n[n-]nc2c1 113306048 168234408 /nfs/dbraw/zinc/23/44/08/168234408.db2.gz ZCJBWUQSYBRHGH-UHFFFAOYSA-N -1 3 183.598 1.620 40 0 ADABHM COc1cc(F)nc(F)c1[O-] 98210450 168235209 /nfs/dbraw/zinc/23/52/09/168235209.db2.gz RDBQCSKGJYIMQZ-UHFFFAOYSA-N -1 3 161.107 1.074 40 0 ADABHM COc1cc(F)cc(F)c1[O-] 115101097 168235504 /nfs/dbraw/zinc/23/55/04/168235504.db2.gz DUNWVXNEKDJKHI-UHFFFAOYSA-N -1 3 160.119 1.679 40 0 ADABHM COc1cc(F)cc([O-])c1C 95095529 168235848 /nfs/dbraw/zinc/23/58/48/168235848.db2.gz BKZQCSJQVDOWKO-UHFFFAOYSA-N -1 3 156.156 1.848 40 0 ADABHM COc1cc(F)cc(C=O)c1[O-] 59788364 168236142 /nfs/dbraw/zinc/23/61/42/168236142.db2.gz IJFIUXLABHLEHJ-UHFFFAOYSA-N -1 3 170.139 1.352 40 0 ADABHM COc1cc([O-])c(C)cc1C(C)=O 98090150 168237797 /nfs/dbraw/zinc/23/77/97/168237797.db2.gz UFKAFJYIJIAYIM-UHFFFAOYSA-N -1 3 180.203 1.912 40 0 ADABHM COc1cc2[nH][n-]c(=O)c2cc1OC 14985631 168241368 /nfs/dbraw/zinc/24/13/68/168241368.db2.gz HCPSAODYJBBHSZ-UHFFFAOYSA-N -1 3 194.190 1.286 40 0 ADABHM COc1ccc(C=O)c(F)c1[O-] 32208694 168248076 /nfs/dbraw/zinc/24/80/76/168248076.db2.gz GQWGNIURZTZLNL-UHFFFAOYSA-N -1 3 170.139 1.352 40 0 in-vitro ADABHM COc1ccc2c([O-])c(C)oc2c1C 5125145 168265351 /nfs/dbraw/zinc/26/53/51/168265351.db2.gz SDBADEVOGJFKEM-ZETCQYMHSA-N -1 3 192.214 1.967 40 0 ADABHM COc1ccc2c([O-])c(C)oc2c1C 104139350 168265579 /nfs/dbraw/zinc/26/55/79/168265579.db2.gz SDBADEVOGJFKEM-SSDOTTSWSA-N -1 3 192.214 1.967 40 0 ADABHM COc1cccc(/C=C/[N+](=O)[O-])c1[O-] 159158 168267326 /nfs/dbraw/zinc/26/73/26/168267326.db2.gz VZXBWZSEGHDECZ-AATRIKPKSA-N -1 3 195.174 1.648 40 0 ADABHM COc1[n-]cnc2nc(SC)nc1-2 8581292 168288458 /nfs/dbraw/zinc/28/84/58/168288458.db2.gz UCJGSVVECNAEMN-UHFFFAOYSA-N -1 3 196.235 1.083 40 0 ADABHM COc1ncnc2nc(SC)[n-]c12 8581292 168288460 /nfs/dbraw/zinc/28/84/60/168288460.db2.gz UCJGSVVECNAEMN-UHFFFAOYSA-N -1 3 196.235 1.083 40 0 ADABHM COc1nc[n-]c2nc(SC)nc1-2 8581292 168288463 /nfs/dbraw/zinc/28/84/63/168288463.db2.gz UCJGSVVECNAEMN-UHFFFAOYSA-N -1 3 196.235 1.083 40 0 ADABHM COc1ncnc2[n-]c(SC)nc12 8581292 168288465 /nfs/dbraw/zinc/28/84/65/168288465.db2.gz UCJGSVVECNAEMN-UHFFFAOYSA-N -1 3 196.235 1.083 40 0 ADABHM CSC(=O)C=C([O-])C(F)(F)F 100048524 168297442 /nfs/dbraw/zinc/29/74/42/168297442.db2.gz KAIWRFAUEDCFSZ-UHFFFAOYSA-N -1 3 186.154 1.398 40 0 ADABHM CSc1nc2[nH]c(C)cc2c(=O)[n-]1 8659453 168313487 /nfs/dbraw/zinc/31/34/87/168313487.db2.gz WBAFUSKIFCBKEP-UHFFFAOYSA-N -1 3 195.247 1.282 40 0 ADABHM CSc1nc2nc(C)[n-]c(O)c-2n1 17299002 168313859 /nfs/dbraw/zinc/31/38/59/168313859.db2.gz UQYCVTIBLQVXSY-UHFFFAOYSA-N -1 3 196.235 1.089 40 0 ADABHM CSc1nc2nc(C)[nH]c(=O)c2[n-]1 17299002 168313861 /nfs/dbraw/zinc/31/38/61/168313861.db2.gz UQYCVTIBLQVXSY-UHFFFAOYSA-N -1 3 196.235 1.089 40 0 ADABHM CSc1nc2c(=O)[nH]c(C)nc2[n-]1 17299002 168313863 /nfs/dbraw/zinc/31/38/63/168313863.db2.gz UQYCVTIBLQVXSY-UHFFFAOYSA-N -1 3 196.235 1.089 40 0 ADABHM CSc1nc2ncnc-2c(S)[n-]1 399375 168315058 /nfs/dbraw/zinc/31/50/58/168315058.db2.gz PIXSUGOLKROWLJ-UHFFFAOYSA-N -1 3 198.276 1.364 40 0 ADABHM CSc1nc2nc[n-]c(S)c-2n1 1845415 168315819 /nfs/dbraw/zinc/31/58/19/168315819.db2.gz GRKDMAMTZIFUKS-UHFFFAOYSA-N -1 3 198.276 1.315 40 0 ADABHM CSc1nnc(=O)[n-]c1SC 17431034 168317759 /nfs/dbraw/zinc/31/77/59/168317759.db2.gz LLRWVMAZBKUTER-UHFFFAOYSA-N -1 3 189.265 1.021 40 0 ADABHM C[C@@H](NN)c1ccc([O-])cc1F 104566817 168383528 /nfs/dbraw/zinc/38/35/28/168383528.db2.gz KFKSRZNKMRYXAW-RXMQYKEDSA-N -1 3 170.187 1.056 40 0 ADABHM C[C@@H](NN)c1ccc([O-])c(F)c1 104566823 168383706 /nfs/dbraw/zinc/38/37/06/168383706.db2.gz UVPLQQDARLGYOM-RXMQYKEDSA-N -1 3 170.187 1.056 40 0 ADABHM C[C@H](NN)c1ccc([O-])cc1F 104566814 168569706 /nfs/dbraw/zinc/56/97/06/168569706.db2.gz KFKSRZNKMRYXAW-YFKPBYRVSA-N -1 3 170.187 1.056 40 0 ADABHM Cc1c(C(=O)[O-])oc2cccnc12 66345927 168707926 /nfs/dbraw/zinc/70/79/26/168707926.db2.gz CNUBKCREEQZXNE-UHFFFAOYSA-N -1 3 177.159 1.834 40 0 ADABHM Cc1cc(=O)c2c([O-])cccc2o1 338212 168724810 /nfs/dbraw/zinc/72/48/10/168724810.db2.gz WELXSIFHTDZTJK-UHFFFAOYSA-N -1 3 176.171 1.807 40 0 biogenic,in-vitro ADABHM Cc1cc([O-])c2c(=O)cccc-2o1 338212 168724811 /nfs/dbraw/zinc/72/48/11/168724811.db2.gz WELXSIFHTDZTJK-UHFFFAOYSA-N -1 3 176.171 1.807 40 0 biogenic,in-vitro ADABHM Cc1ccc([C@@H](N)C(=O)[O-])cc1C 37180323 168834597 /nfs/dbraw/zinc/83/45/97/168834597.db2.gz PYYCCAGIBIPUQF-SECBINFHSA-N -1 3 179.219 1.388 40 0 ADABHM Cc1cccc(C)c1[C@@H](N)C(=O)[O-] 3677001 168864633 /nfs/dbraw/zinc/86/46/33/168864633.db2.gz OLIVTEICQIRFPW-SECBINFHSA-N -1 3 179.219 1.388 40 0 ADABHM Cc1noc2c(N)c([O-])ccc12 45028241 169002550 /nfs/dbraw/zinc/00/25/50/169002550.db2.gz IEFGWGXSSDRICG-UHFFFAOYSA-N -1 3 164.164 1.424 40 0 ADABHM Cn1/c(=N\[O-])sc2ccccc21 100287353 169027155 /nfs/dbraw/zinc/02/71/55/169027155.db2.gz IONNAMKZAMTVGD-CMDGGOBGSA-N -1 3 180.232 1.530 40 0 ADABHM Clc1nc2ncncc2[n-]1 4430278 169028197 /nfs/dbraw/zinc/02/81/97/169028197.db2.gz QVCWUHVQEGPLHI-UHFFFAOYSA-N -1 3 154.560 1.006 40 0 ADABHM Clc1nc2cnc[n-]c-2n1 4430278 169028199 /nfs/dbraw/zinc/02/81/99/169028199.db2.gz QVCWUHVQEGPLHI-UHFFFAOYSA-N -1 3 154.560 1.006 40 0 ADABHM Clc1nc2c[n-]cnc-2n1 4430278 169028201 /nfs/dbraw/zinc/02/82/01/169028201.db2.gz QVCWUHVQEGPLHI-UHFFFAOYSA-N -1 3 154.560 1.006 40 0 ADABHM Clc1nc2cncnc2[n-]1 4430278 169028202 /nfs/dbraw/zinc/02/82/02/169028202.db2.gz QVCWUHVQEGPLHI-UHFFFAOYSA-N -1 3 154.560 1.006 40 0 ADABHM Cn1c(=O)c2c[n-]nc2c2ccccc21 5322921 169029925 /nfs/dbraw/zinc/02/99/25/169029925.db2.gz IIDOFXAZYBJNIJ-UHFFFAOYSA-N -1 3 199.213 1.415 40 0 ADABHM Cn1cc2cccc([O-])c2n1 36533280 169043990 /nfs/dbraw/zinc/04/39/90/169043990.db2.gz AFUFVUWPYINWBK-UHFFFAOYSA-N -1 3 148.165 1.279 40 0 ADABHM Cn1cnc2[n-]c(=S)[nH]c(=S)c21 1581339 169056146 /nfs/dbraw/zinc/05/61/46/169056146.db2.gz MWEDJKCABUZJTR-UHFFFAOYSA-N -1 3 198.276 1.688 40 0 ADABHM Cn1ncc(=O)c(Cl)c1[S-] 104218108 169064577 /nfs/dbraw/zinc/06/45/77/169064577.db2.gz MNDRUXYEHCVYJC-UHFFFAOYSA-N -1 3 176.628 1.509 40 0 ADABHM Cn1ncc([O-])c(Cl)c1=S 104218108 169064578 /nfs/dbraw/zinc/06/45/78/169064578.db2.gz MNDRUXYEHCVYJC-UHFFFAOYSA-N -1 3 176.628 1.509 40 0 ADABHM Cn1ncc2c(=S)[nH]c(=S)[n-]c21 1603766 169065054 /nfs/dbraw/zinc/06/50/54/169065054.db2.gz 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/nfs/dbraw/zinc/22/33/08/169223308.db2.gz UKXOUICQAGCMLP-UHFFFAOYSA-N -1 3 159.135 1.129 40 0 ADABHM N[C@@H](C(=O)[O-])c1cccc2[nH]ccc12 75579626 169241609 /nfs/dbraw/zinc/24/16/09/169241609.db2.gz PNCMPKFHUWSVIN-SECBINFHSA-N -1 3 190.202 1.252 40 0 in-vitro ADABHM N[C@@H](C(=O)[O-])c1ccc2c(c1)CCC2 4202953 169241754 /nfs/dbraw/zinc/24/17/54/169241754.db2.gz LFPRHBPJZXNXQT-SNVBAGLBSA-N -1 3 191.230 1.260 40 0 ADABHM N[C@@H](/C=C/c1ccccc1)C(=O)[O-] 3652306 169241990 /nfs/dbraw/zinc/24/19/90/169241990.db2.gz JDMFMPYPEPMAGS-UCUJLANTSA-N -1 3 177.203 1.112 40 0 ADABHM N[C@@H](C(=O)[O-])/C1=C\CCCCCC1 104225544 169242053 /nfs/dbraw/zinc/24/20/53/169242053.db2.gz LRXGLWRNFLTEBN-JGAIRUGNSA-N -1 3 183.251 1.679 40 0 ADABHM N[C@@H](C(=O)[O-])C1=CCCCCC1 1580453 169242620 /nfs/dbraw/zinc/24/26/20/169242620.db2.gz CGRVTRCGLLZVBR-MRVPVSSYSA-N -1 3 169.224 1.289 40 0 ADABHM N[C@@H](CC(=O)[O-])c1cc(Cl)co1 85392547 169242786 /nfs/dbraw/zinc/24/27/86/169242786.db2.gz SYRAILGRHCIPTJ-YFKPBYRVSA-N -1 3 189.598 1.408 40 0 ADABHM [NH3+][C@@H](CC(=O)[O-])c1ccc([O-])c(F)c1 44197120 169243205 /nfs/dbraw/zinc/24/32/05/169243205.db2.gz PMUBHZTWIULNLE-ZETCQYMHSA-N -1 3 199.181 1.006 40 0 ADABHM N[C@@H](CCCC(=O)[O-])c1ccccn1 26460848 169244808 /nfs/dbraw/zinc/24/48/08/169244808.db2.gz UGBSVHSGBIFGTR-QMMMGPOBSA-N -1 3 194.234 1.336 40 0 ADABHM N[C@@](C(=O)[O-])(c1ccccc1)C1CC1 394398 169261575 /nfs/dbraw/zinc/26/15/75/169261575.db2.gz VPMDHEYROUXUEB-NSHDSACASA-N -1 3 191.230 1.335 40 0 ADABHM N[C@H](C(=O)[O-])c1ccc2c(c1)CCC2 4202952 169262425 /nfs/dbraw/zinc/26/24/25/169262425.db2.gz LFPRHBPJZXNXQT-JTQLQIEISA-N -1 3 191.230 1.260 40 0 ADABHM N[C@H](C(=O)[O-])/C1=C\CCCCCC1 104225539 169262463 /nfs/dbraw/zinc/26/24/63/169262463.db2.gz LRXGLWRNFLTEBN-XZLDQRQTSA-N -1 3 183.251 1.679 40 0 ADABHM N[C@H](C(=O)[O-])C1=CCCCCC1 5566802 169262605 /nfs/dbraw/zinc/26/26/05/169262605.db2.gz CGRVTRCGLLZVBR-QMMMGPOBSA-N -1 3 169.224 1.289 40 0 ADABHM N[C@H](C(=O)[O-])c1cccc2[nH]ccc12 72191075 169262994 /nfs/dbraw/zinc/26/29/94/169262994.db2.gz PNCMPKFHUWSVIN-VIFPVBQESA-N -1 3 190.202 1.252 40 0 in-vitro ADABHM N[C@H](CC(=O)[O-])c1cc(Cl)co1 85392543 169263682 /nfs/dbraw/zinc/26/36/82/169263682.db2.gz SYRAILGRHCIPTJ-RXMQYKEDSA-N -1 3 189.598 1.408 40 0 ADABHM [NH3+][C@H](CC(=O)[O-])c1ccc([O-])c(F)c1 2586178 169263866 /nfs/dbraw/zinc/26/38/66/169263866.db2.gz PMUBHZTWIULNLE-SSDOTTSWSA-N -1 3 199.181 1.006 40 0 ADABHM N[C@H](CCCC(=O)[O-])c1ccccn1 26460855 169265739 /nfs/dbraw/zinc/26/57/39/169265739.db2.gz UGBSVHSGBIFGTR-MRVPVSSYSA-N -1 3 194.234 1.336 40 0 ADABHM Nc1c(F)ccc(F)c1[O-] 34477574 169283467 /nfs/dbraw/zinc/28/34/67/169283467.db2.gz HVQKZMKMEQLRJT-UHFFFAOYSA-N -1 3 145.108 1.253 40 0 ADABHM Nc1cc(C(F)F)[n-]c(=S)n1 217641072 169284648 /nfs/dbraw/zinc/28/46/48/169284648.db2.gz RPMIZBJKTPVLRI-UHFFFAOYSA-N -1 3 177.179 1.285 40 0 ADABHM Nc1cc(Cl)c(F)cc1[O-] 85104979 169285388 /nfs/dbraw/zinc/28/53/88/169285388.db2.gz AWOZTRYVCFNPGF-UHFFFAOYSA-N -1 3 161.563 1.767 40 0 ADABHM Nc1cc(F)c2cccnc2c1[O-] 13207772 169286023 /nfs/dbraw/zinc/28/60/23/169286023.db2.gz GPAIZMDJURPNPD-UHFFFAOYSA-N -1 3 178.166 1.662 40 0 ADABHM Nc1cc([O-])c(F)cc1Cl 34518942 169287589 /nfs/dbraw/zinc/28/75/89/169287589.db2.gz DCEZBUIYCPZRTE-UHFFFAOYSA-N -1 3 161.563 1.767 40 0 ADABHM Nc1cc([O-])c2ccoc2c1 72207420 169288114 /nfs/dbraw/zinc/28/81/14/169288114.db2.gz HNQDEZGKRQYGJV-UHFFFAOYSA-N -1 3 149.149 1.721 40 0 ADABHM Nc1ccc([O-])c(Br)n1 95635210 169292505 /nfs/dbraw/zinc/29/25/05/169292505.db2.gz WGXNFINAFBXTNB-UHFFFAOYSA-N -1 3 189.012 1.132 40 0 in-vitro ADABHM Nc1nc(-c2cccs2)cc(=O)[n-]1 11919397 169304383 /nfs/dbraw/zinc/30/43/83/169304383.db2.gz RQSHNRPLBWOGCM-UHFFFAOYSA-N -1 3 193.231 1.081 40 0 ADABHM Nc1nc(C2CCCCC2)cc(=O)[n-]1 8659411 169304545 /nfs/dbraw/zinc/30/45/45/169304545.db2.gz LMFRKQOMSHKODC-UHFFFAOYSA-N -1 3 193.250 1.400 40 0 ADABHM Nc1nc(C2CCCC2)cc(=O)[n-]1 16939688 169304897 /nfs/dbraw/zinc/30/48/97/169304897.db2.gz NFSXJRRDVVFGMU-UHFFFAOYSA-N -1 3 179.223 1.010 40 0 ADABHM Nc1ncc(Cl)c(F)c1[O-] 21981847 169307470 /nfs/dbraw/zinc/30/74/70/169307470.db2.gz FTFLTCWSOOGPAU-UHFFFAOYSA-N -1 3 162.551 1.162 40 0 ADABHM Nc1nnc(-c2ccccc2[O-])o1 17957912 169311194 /nfs/dbraw/zinc/31/11/94/169311194.db2.gz QOHUVEFHFTVYJV-UHFFFAOYSA-N -1 3 177.163 1.024 40 0 ADABHM Nn1nc(C2CCCCC2)[n-]c1=S 27642964 169313430 /nfs/dbraw/zinc/31/34/30/169313430.db2.gz LTIHMFXOLMUBMH-UHFFFAOYSA-N -1 3 198.295 1.702 40 0 ADABHM O=C([N-]c1csnn1)c1ccco1 1680566 169333083 /nfs/dbraw/zinc/33/30/83/169333083.db2.gz ANRRZNDGIZDWRL-UHFFFAOYSA-N -1 3 195.203 1.383 40 0 ADABHM O=C([N-]c1cnoc1)c1cccs1 70233223 169333440 /nfs/dbraw/zinc/33/34/40/169333440.db2.gz TVSFJTPMFLYPRG-UHFFFAOYSA-N -1 3 194.215 1.988 40 0 ADABHM O=C([N-]c1nccs1)c1ccno1 9625327 169333560 /nfs/dbraw/zinc/33/35/60/169333560.db2.gz OUCJFQDGQHZJNE-UHFFFAOYSA-N -1 3 195.203 1.383 40 0 ADABHM O=C([N-]c1cnoc1)c1ccco1 70233235 169333669 /nfs/dbraw/zinc/33/36/69/169333669.db2.gz JYYAGHFNNGNVCP-UHFFFAOYSA-N -1 3 178.147 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FHGCZABKJRTIDE-UHFFFAOYSA-N -1 3 178.191 1.354 40 0 ADABHM O=C1CCCc2cccc([O-])c21 32171189 169372823 /nfs/dbraw/zinc/37/28/23/169372823.db2.gz ZZBDJLNCCKCFIE-UHFFFAOYSA-N -1 3 162.188 1.911 40 0 ADABHM [O-]c1coc(-c2ccc(F)cc2)n1 66351907 169379084 /nfs/dbraw/zinc/37/90/84/169379084.db2.gz ZLKLBEZLKIHXHV-UHFFFAOYSA-N -1 3 179.150 1.129 40 0 ADABHM O=c1cc2[nH]ccc(Cl)c-2[n-]1 44712992 169383688 /nfs/dbraw/zinc/38/36/88/169383688.db2.gz UABWTZSJVGFPPS-UHFFFAOYSA-N -1 3 168.583 1.230 40 0 ADABHM O=C1[N-]c2c(ccc3ccccc23)C1=O 3641599 169389391 /nfs/dbraw/zinc/38/93/91/169389391.db2.gz FTUPWENJOYTVOJ-UHFFFAOYSA-N -1 3 197.193 1.975 40 0 ADABHM O=C1[N-]c2c(Cl)ccc(F)c2C1=O 95635180 169389818 /nfs/dbraw/zinc/38/98/18/169389818.db2.gz CYYDTPWYDQOSAD-UHFFFAOYSA-N -1 3 199.568 1.614 40 0 in-vitro ADABHM O=C1[N-]c2cc(CF)ccc2C1=O 299803587 169389951 /nfs/dbraw/zinc/38/99/51/169389951.db2.gz CAPQGTLCNSACPV-UHFFFAOYSA-N -1 3 179.150 1.291 40 0 ADABHM O=c1[n-]c2ccc[nH]c-2c1F 257197633 169390124 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O=c1ccc(SC(F)(F)F)n[n-]1 91252889 169457795 /nfs/dbraw/zinc/45/77/95/169457795.db2.gz HTFYIZZMOBSAFJ-UHFFFAOYSA-N -1 3 196.153 1.794 40 0 ADABHM O=c1oc(-c2ccccc2[O-])ns1 1849864 171002639 /nfs/dbraw/zinc/00/26/39/171002639.db2.gz YFHJVYJUOOGEPY-UHFFFAOYSA-N -1 3 195.199 1.469 40 0 ADABHM FC(F)(F)c1nc2ncc[n-]c-2n1 1761933 171002974 /nfs/dbraw/zinc/00/29/74/171002974.db2.gz YVWAGTSVIGRUAN-UHFFFAOYSA-N -1 3 188.112 1.372 40 0 ADABHM FC(F)(F)c1nc2nccnc2[n-]1 1761933 171002976 /nfs/dbraw/zinc/00/29/76/171002976.db2.gz YVWAGTSVIGRUAN-UHFFFAOYSA-N -1 3 188.112 1.372 40 0 ADABHM O=c1[n-]nc2oc3ccccc3cc1-2 3850783 171010183 /nfs/dbraw/zinc/01/01/83/171010183.db2.gz LVFZSSWWZQAMKF-UHFFFAOYSA-N -1 3 186.170 1.621 40 0 ADABHM [O-][C@@H](C(F)(F)F)C(F)(F)Cl 4958291 171014501 /nfs/dbraw/zinc/01/45/01/171014501.db2.gz HGIOAGJTHRJMPE-PVQJCKRUSA-N -1 3 184.491 1.741 40 0 ADABHM Cc1ccccc1NC(=O)N[O-] 4809125 171014860 /nfs/dbraw/zinc/01/48/60/171014860.db2.gz DLTRUSOPCDIRLT-UHFFFAOYSA-N -1 3 166.180 1.506 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