smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])C[C@@H](C(F)F)n1cc[nH+]c1 685944349 537812674 /nfs/dbraw/zinc/81/26/74/537812674.db2.gz JLQNYZVOGFPUEQ-YFKPBYRVSA-N 0 2 190.149 1.164 50 0 ADAALN O=C([O-])C[C@H](C(F)F)n1cc[nH+]c1 685944344 537813931 /nfs/dbraw/zinc/81/39/31/537813931.db2.gz JLQNYZVOGFPUEQ-RXMQYKEDSA-N 0 2 190.149 1.164 50 0 ADAALN CC(=O)C1=NN(C(C)C)CC1=O 115332434 537971496 /nfs/dbraw/zinc/97/14/96/537971496.db2.gz XUIVYMGEZZRKGG-UHFFFAOYSA-N 0 2 168.196 1.372 50 0 ADAALN CC1=NN(C(C)(C)C)C(C)C1=O 83893151 573696626 /nfs/dbraw/zinc/69/66/26/573696626.db2.gz SOMLVRCMUNDKMD-UHFFFAOYSA-N 0 2 168.240 1.961 50 0 ADAALN Cc1[nH]c2c([nH+]1)[C@@H](C(=O)[O-])CCC2 76089166 573764106 /nfs/dbraw/zinc/76/41/06/573764106.db2.gz HVPNECYOQDSLBF-LURJTMIESA-N 0 2 180.207 1.223 50 0 ADAALN CCc1cn2c(C(=O)[O-])cccc2[nH+]1 84349973 573845981 /nfs/dbraw/zinc/84/59/81/573845981.db2.gz ZWUABBGEXVRJAL-UHFFFAOYSA-N 0 2 190.202 1.595 50 0 ADAALN O=C1c2ccccc2-c2[nH]ncc21 82143502 1169110278 /nfs/dbraw/zinc/11/02/78/1169110278.db2.gz GHFDYLOGYDGRHI-UHFFFAOYSA-N 0 2 170.171 1.621 50 0 ADAALN Cc1sc2[nH]c(=O)cc(O)c2c1C 57315557 566257832 /nfs/dbraw/zinc/25/78/32/566257832.db2.gz KROFNKXACBZLEZ-UHFFFAOYSA-N 0 2 195.243 1.912 50 0 ADAALN Cc1cc(CCC(=O)[O-])cc(C)[nH+]1 26460037 571771050 /nfs/dbraw/zinc/77/10/50/571771050.db2.gz HONKTFXLHSFHDP-UHFFFAOYSA-N 0 2 179.219 1.716 50 0 ADAALN COC(=O)NC(=O)c1ccccc1 39236000 571913015 /nfs/dbraw/zinc/91/30/15/571913015.db2.gz YBCCANQGQBCDKC-UHFFFAOYSA-N 0 2 179.175 1.183 50 0 ADAALN O=Cc1ccc(O)c(Cl)c1O 196158025 571930804 /nfs/dbraw/zinc/93/08/04/571930804.db2.gz LYZRMRRSVFCBGE-UHFFFAOYSA-N 0 2 172.567 1.564 50 0 ADAALN Cc1[nH]c(C2CC2)[nH+]c1C(=O)[O-] 77588698 572849089 /nfs/dbraw/zinc/84/90/89/572849089.db2.gz ZYCKZSMTOGSYAA-UHFFFAOYSA-N 0 2 166.180 1.294 50 0 ADAALN O=C([O-])c1[nH+]ccn1C1CCC1 107329518 573525688 /nfs/dbraw/zinc/52/56/88/573525688.db2.gz NZCLFPVXVQMPNV-UHFFFAOYSA-N 0 2 166.180 1.306 50 0 ADAALN O=Cc1cc(F)c(F)c(F)c1O 75882632 573722239 /nfs/dbraw/zinc/72/22/39/573722239.db2.gz QHIGMBRBOJKVBR-UHFFFAOYSA-N 0 2 176.093 1.622 50 0 ADAALN CN1N=C(c2ccccc2F)CC1=O 100991491 573836716 /nfs/dbraw/zinc/83/67/16/573836716.db2.gz QNNPTDWGCHYDNP-UHFFFAOYSA-N 0 2 192.193 1.932 50 0 ADAALN Cn1[nH]c(-c2ccccc2F)cc1=O 100991491 573836723 /nfs/dbraw/zinc/83/67/23/573836723.db2.gz QNNPTDWGCHYDNP-UHFFFAOYSA-N 0 2 192.193 1.932 50 0 ADAALN Cc1csc2c1NC(=O)CC2=O 113652990 486924772 /nfs/dbraw/zinc/92/47/72/486924772.db2.gz CFNQDELKWADFQO-UHFFFAOYSA-N 0 2 181.216 1.581 50 0 ADAALN Cc1ccc(CCC(=O)[O-])c(C)[nH+]1 82480663 582490804 /nfs/dbraw/zinc/49/08/04/582490804.db2.gz IIQHDBNWFFJEPF-UHFFFAOYSA-N 0 2 179.219 1.716 50 0 ADAALN CCc1cncc(S)c1 757211013 582950639 /nfs/dbraw/zinc/95/06/39/582950639.db2.gz IUSHSRKMWMYVGN-UHFFFAOYSA-N 0 2 139.223 1.933 50 0 ADAALN S=c1nc(-c2ccccn2)[nH]o1 61881103 490016494 /nfs/dbraw/zinc/01/64/94/490016494.db2.gz IRSOKBPWRNAWAX-UHFFFAOYSA-N 0 2 179.204 1.794 50 0 ADAALN CCCC(=O)c1c(O)cc(C)oc1=O 283073 342932865 /nfs/dbraw/zinc/93/28/65/342932865.db2.gz ZBZPXCSVZBFCKW-VIFPVBQESA-N 0 2 196.202 1.002 50 0 ADAALN Cc1cc(=O)c2ccc(O)cc2o1 161021 342930171 /nfs/dbraw/zinc/93/01/71/342930171.db2.gz QIPBSGDZHKDNNJ-UHFFFAOYSA-N 0 2 176.171 1.807 50 0 in-vitro ADAALN Cc1ccc(C(=O)[O-])c[nH+]1 391224 342936385 /nfs/dbraw/zinc/93/63/85/342936385.db2.gz RZOKQIPOABEQAM-UHFFFAOYSA-N 0 2 137.138 1.088 50 0 in-vitro ADAALN CNC(=O)c1ccccc1S 397122 342937917 /nfs/dbraw/zinc/93/79/17/342937917.db2.gz VIFOAZNEQRHREM-UHFFFAOYSA-N 0 2 167.233 1.335 50 0 ADAALN CC1=CC(=O)C(C(C)(C)C)=C(O)C1=O 434228 342939480 /nfs/dbraw/zinc/93/94/80/342939480.db2.gz BHNQPDKJXWYKRU-UHFFFAOYSA-N 0 2 194.230 1.943 50 0 ADAALN Cc1ccc(N)c(S)c1 1564425 342947923 /nfs/dbraw/zinc/94/79/23/342947923.db2.gz VUMZNLOQJGKGNE-UHFFFAOYSA-N 0 2 139.223 1.866 50 0 ADAALN Cc1nc(=O)c(-c2ccccc2)n[nH]1 3881048 342985772 /nfs/dbraw/zinc/98/57/72/342985772.db2.gz OUSYWCQYMPDAEO-UHFFFAOYSA-N 0 2 187.202 1.140 50 0 in-vitro ADAALN CN(C)c1ccc([NH3+])cc1C(=O)[O-] 4301619 342990471 /nfs/dbraw/zinc/99/04/71/342990471.db2.gz OROBFLSZISKPSY-UHFFFAOYSA-N 0 2 180.207 1.033 50 0 in-vitro ADAALN C[C@@]1(c2ccccc2)OC(=O)NC1=O 6032036 343011553 /nfs/dbraw/zinc/01/15/53/343011553.db2.gz AERVPXQMQIOPCS-JTQLQIEISA-N 0 2 191.186 1.168 50 0 ADAALN C[C@]1(c2ccccc2)OC(=O)NC1=O 6067262 343011975 /nfs/dbraw/zinc/01/19/75/343011975.db2.gz AERVPXQMQIOPCS-SNVBAGLBSA-N 0 2 191.186 1.168 50 0 ADAALN CCn1c[nH+]c2cc(C(=O)[O-])ccc21 9280131 343021790 /nfs/dbraw/zinc/02/17/90/343021790.db2.gz UZOGKIHRCJXBPG-UHFFFAOYSA-N 0 2 190.202 1.754 50 0 ADAALN Cc1[nH+]c2ccccn2c1CC(=O)[O-] 19201748 343051925 /nfs/dbraw/zinc/05/19/25/343051925.db2.gz CPGQJEFOEJTDBQ-UHFFFAOYSA-N 0 2 190.202 1.270 50 0 in-vitro ADAALN Cc1nnc(SCC(C)C)[nH]c1=O 18142137 343047944 /nfs/dbraw/zinc/04/79/44/343047944.db2.gz YVDQRMMHUKVRTP-UHFFFAOYSA-N 0 2 199.279 1.634 50 0 ADAALN CC(C)Nc1ccc(C(=O)[O-])c[nH+]1 19844583 343062173 /nfs/dbraw/zinc/06/21/73/343062173.db2.gz ORJYNQYULBKEFU-UHFFFAOYSA-N 0 2 180.207 1.600 50 0 in-vitro ADAALN CCCCNc1[nH+]cccc1C(=O)[O-] 19844823 343062189 /nfs/dbraw/zinc/06/21/89/343062189.db2.gz NSSDYBCHSQWCCN-UHFFFAOYSA-N 0 2 194.234 1.992 50 0 ADAALN Cc1cn2ccc(C(=O)[O-])cc2[nH+]1 31974013 343094897 /nfs/dbraw/zinc/09/48/97/343094897.db2.gz DWVHZFMXMRNERX-UHFFFAOYSA-N 0 2 176.175 1.341 50 0 in-vitro ADAALN Cc1cn2c(C(=O)[O-])cccc2[nH+]1 31974015 343094909 /nfs/dbraw/zinc/09/49/09/343094909.db2.gz NIDSTJCLLALKDH-UHFFFAOYSA-N 0 2 176.175 1.341 50 0 in-vitro ADAALN CC(C)n1c[nH+]c(C(=O)[O-])c1 32915078 343103922 /nfs/dbraw/zinc/10/39/22/343103922.db2.gz XFCGFENUIALWFJ-UHFFFAOYSA-N 0 2 154.169 1.162 50 0 in-vitro ADAALN CC(C)Oc1cc[nH+]c(C(=O)[O-])c1 36896299 343153215 /nfs/dbraw/zinc/15/32/15/343153215.db2.gz UQPHAYRJAYNZRD-UHFFFAOYSA-N 0 2 181.191 1.567 50 0 ADAALN CCc1cc[nH+]cc1C(=O)[O-] 39066124 343195904 /nfs/dbraw/zinc/19/59/04/343195904.db2.gz ZQDCHFWHASWLKG-UHFFFAOYSA-N 0 2 151.165 1.342 50 0 ADAALN CC(C)Cc1[nH]cc(C(=O)[O-])[nH+]1 51170606 343289257 /nfs/dbraw/zinc/28/92/57/343289257.db2.gz DNBRZVZQNZKLJP-UHFFFAOYSA-N 0 2 168.196 1.306 50 0 in-vitro ADAALN CC(=O)C=C(O)c1ccncc1 100250369 166238216 /nfs/dbraw/zinc/23/82/16/166238216.db2.gz BZZPMCZQQJWNTB-UHFFFAOYSA-N 0 2 163.176 1.243 50 0 in-vitro ADAALN CC(=O)C=C(O)c1ccc(F)cc1 100007650 166238373 /nfs/dbraw/zinc/23/83/73/166238373.db2.gz GEFZIAWNHFKQDM-UHFFFAOYSA-N 0 2 180.178 1.988 50 0 in-vitro ADAALN CC(=O)C=C(O)c1ccccc1 100006468 166239098 /nfs/dbraw/zinc/23/90/98/166239098.db2.gz CVBUKMMMRLOKQR-UHFFFAOYSA-N 0 2 162.188 1.848 50 0 biogenic,in-vitro ADAALN CC(=O)C=C(O)c1ccc(C)cc1O 101019598 166239126 /nfs/dbraw/zinc/23/91/26/166239126.db2.gz KGENMBQDEHJPNS-UHFFFAOYSA-N 0 2 192.214 1.862 50 0 ADAALN CC(=O)C=C(O)c1ccccc1O 100010985 166239391 /nfs/dbraw/zinc/23/93/91/166239391.db2.gz FAIACLOKYTYHSR-UHFFFAOYSA-N 0 2 178.187 1.554 50 0 in-vitro ADAALN CC(=O)C=C(O)c1cccnc1 100004217 166239721 /nfs/dbraw/zinc/23/97/21/166239721.db2.gz OVPXWZQQDUKDFN-UHFFFAOYSA-N 0 2 163.176 1.243 50 0 ADAALN CC(=O)C=C(O)c1c(C)nn(C)c1C 101234316 166240245 /nfs/dbraw/zinc/24/02/45/166240245.db2.gz QQQGMBZQSFQXOD-UHFFFAOYSA-N 0 2 194.234 1.199 50 0 ADAALN CC(=O)Nc1ccc(S)cc1 156196 166284221 /nfs/dbraw/zinc/28/42/21/166284221.db2.gz AYEQJLOHMLYKAV-UHFFFAOYSA-N 0 2 167.233 1.934 50 0 ADAALN CC(=O)c1sc2ccccc2c1O 101408805 166302968 /nfs/dbraw/zinc/30/29/68/166302968.db2.gz ALLOXTNJJHYPLR-JTQLQIEISA-N 0 2 192.239 1.933 50 0 ADAALN CC(=O)C1=C(O)c2ccccc2C1 100221976 166304325 /nfs/dbraw/zinc/30/43/25/166304325.db2.gz QUIWSCUJFRGKMD-JTQLQIEISA-N 0 2 174.199 1.631 50 0 ADAALN CC(=O)c1sc2ccccc2c1O 101408804 166312270 /nfs/dbraw/zinc/31/22/70/166312270.db2.gz ALLOXTNJJHYPLR-SNVBAGLBSA-N 0 2 192.239 1.933 50 0 ADAALN CC(=O)C1=C(O)c2ccccc2C1 1555255 166312605 /nfs/dbraw/zinc/31/26/05/166312605.db2.gz QUIWSCUJFRGKMD-SNVBAGLBSA-N 0 2 174.199 1.631 50 0 ADAALN CC(=O)c1c(C(=O)O)[nH]c(C)c1C 50099 166314231 /nfs/dbraw/zinc/31/42/31/166314231.db2.gz PPSGKMWFWAXDHT-UHFFFAOYSA-N 0 2 181.191 1.532 50 0 ADAALN CC(=O)c1cc(Cl)c(O)cc1O 2529829 166319508 /nfs/dbraw/zinc/31/95/08/166319508.db2.gz CVJQCEUAIVQCDK-UHFFFAOYSA-N 0 2 186.594 1.954 50 0 in-vitro ADAALN CC(=O)c1cc(F)c(O)c(F)c1 38518566 166319725 /nfs/dbraw/zinc/31/97/25/166319725.db2.gz QPXWOHYRUCULSO-UHFFFAOYSA-N 0 2 172.130 1.873 50 0 ADAALN CC(=O)c1ccc(O)c(F)c1F 75926807 166324289 /nfs/dbraw/zinc/32/42/89/166324289.db2.gz DXJWCOHONCZWAJ-UHFFFAOYSA-N 0 2 172.130 1.873 50 0 ADAALN CC(=O)c1ccc(O)c(F)c1 2558780 166325221 /nfs/dbraw/zinc/32/52/21/166325221.db2.gz GSWTXZXGONEVJC-UHFFFAOYSA-N 0 2 154.140 1.734 50 0 in-vitro ADAALN CC(C)(C(=O)[O-])c1ccc(N)[nH+]c1 88613775 166339664 /nfs/dbraw/zinc/33/96/64/166339664.db2.gz XFQKWWXKWWWYRH-UHFFFAOYSA-N 0 2 180.207 1.026 50 0 in-vitro ADAALN CC(C)(C)C1=C(O)COC1=O 100085026 166350013 /nfs/dbraw/zinc/35/00/13/166350013.db2.gz FCQYJJRHGZWCNZ-UHFFFAOYSA-N 0 2 156.181 1.401 50 0 in-vitro ADAALN CC(C)(C)Nc1[nH+]cccc1C(=O)[O-] 19844569 166369489 /nfs/dbraw/zinc/36/94/89/166369489.db2.gz RGZQIUDTUICWNF-UHFFFAOYSA-N 0 2 194.234 1.990 50 0 in-vitro ADAALN CC(C)(C)c1[nH]c[nH+]c1C(=O)[O-] 39058662 166380566 /nfs/dbraw/zinc/38/05/66/166380566.db2.gz CHZBPWFTYFOPMN-UHFFFAOYSA-N 0 2 168.196 1.405 50 0 ADAALN CC(C)(C)c1cc(=O)n2[nH]ccc2n1 39955772 166383854 /nfs/dbraw/zinc/38/38/54/166383854.db2.gz OCULFYBESVUSEO-UHFFFAOYSA-N 0 2 191.234 1.320 50 0 ADAALN CC(C)(C)c1[nH]cc(C(=O)[O-])[nH+]1 33504473 166387230 /nfs/dbraw/zinc/38/72/30/166387230.db2.gz MUODHXYBEMXMRB-UHFFFAOYSA-N 0 2 168.196 1.405 50 0 ADAALN CCCCSc1nnc(C)c(=O)[nH]1 8579768 166911816 /nfs/dbraw/zinc/91/18/16/166911816.db2.gz ZCBLODFWCPRMIZ-UHFFFAOYSA-N 0 2 199.279 1.778 50 0 ADAALN CCCNc1[nH+]cccc1C(=O)[O-] 19844547 167009661 /nfs/dbraw/zinc/00/96/61/167009661.db2.gz GYONGVMXQDSGRB-UHFFFAOYSA-N 0 2 180.207 1.602 50 0 ADAALN CCCOc1ccc[nH+]c1C(=O)[O-] 2556895 167022357 /nfs/dbraw/zinc/02/23/57/167022357.db2.gz XJFABQUUYAJFFJ-UHFFFAOYSA-N 0 2 181.191 1.569 50 0 in-vitro ADAALN CCCc1cc(=O)n2[nH]c(C)cc2n1 100642528 167099324 /nfs/dbraw/zinc/09/93/24/167099324.db2.gz NVFIPUMGWUAIPS-UHFFFAOYSA-N 0 2 191.234 1.696 50 0 ADAALN CCCc1cc(=O)n2nc(C)[nH]c2n1 8628383 167101255 /nfs/dbraw/zinc/10/12/55/167101255.db2.gz SYUUEOSAGNFOCW-UHFFFAOYSA-N 0 2 192.222 1.091 50 0 ADAALN CCCc1ccc[nH+]c1C(=O)[O-] 201350126 167108031 /nfs/dbraw/zinc/10/80/31/167108031.db2.gz RGBUVKDPPSGIGH-UHFFFAOYSA-N 0 2 165.192 1.732 50 0 ADAALN CCCc1[nH]cc(C(=O)[O-])[nH+]1 38973004 167109075 /nfs/dbraw/zinc/10/90/75/167109075.db2.gz BSHYBKDYLYQPNC-UHFFFAOYSA-N 0 2 154.169 1.060 50 0 ADAALN CCCc1[nH+]c(C(=O)[O-])cn1C 95919621 167109116 /nfs/dbraw/zinc/10/91/16/167109116.db2.gz WTNOQEQYCMBHMP-UHFFFAOYSA-N 0 2 168.196 1.071 50 0 ADAALN CCN(CC)c1ccc(C(=O)[O-])c[nH+]1 19731745 167171912 /nfs/dbraw/zinc/17/19/12/167171912.db2.gz JWNZJVCIBXXKGC-UHFFFAOYSA-N 0 2 194.234 1.626 50 0 in-vitro ADAALN CCN(CC)c1cccc(C(=O)[O-])[nH+]1 2340113 167177567 /nfs/dbraw/zinc/17/75/67/167177567.db2.gz KKMJSCAACAPSKW-UHFFFAOYSA-N 0 2 194.234 1.626 50 0 ADAALN CCN(CC)c1[nH+]cccc1C(=O)[O-] 11987223 167177765 /nfs/dbraw/zinc/17/77/65/167177765.db2.gz UBHPSUKLWQYINO-UHFFFAOYSA-N 0 2 194.234 1.626 50 0 ADAALN CC[N@H+](CCC(=O)[O-])c1ccccc1 2278657 167179506 /nfs/dbraw/zinc/17/95/06/167179506.db2.gz JACCLQAUXMZURT-UHFFFAOYSA-N 0 2 193.246 1.988 50 0 ADAALN CC[N@@H+](CCC(=O)[O-])c1ccccc1 2278657 167179508 /nfs/dbraw/zinc/17/95/08/167179508.db2.gz JACCLQAUXMZURT-UHFFFAOYSA-N 0 2 193.246 1.988 50 0 ADAALN CCn1[nH]c(-c2ccccc2)cc1=O 41043073 167230886 /nfs/dbraw/zinc/23/08/86/167230886.db2.gz KIFRCZFHFNZPRH-UHFFFAOYSA-N 0 2 188.230 1.643 50 0 in-vitro ADAALN CCNc1[nH+]cccc1C(=O)[O-] 19844637 167313872 /nfs/dbraw/zinc/31/38/72/167313872.db2.gz KQBIPIXSHKINES-UHFFFAOYSA-N 0 2 166.180 1.212 50 0 ADAALN CCOC(=O)C=C(O)c1ccc[nH]1 337653 167326976 /nfs/dbraw/zinc/32/69/76/167326976.db2.gz GPNOESMCLCQOBG-UHFFFAOYSA-N 0 2 181.191 1.151 50 0 in-vitro ADAALN CCOC(=O)C=C(O)c1ccccc1 6205881 167327155 /nfs/dbraw/zinc/32/71/55/167327155.db2.gz GKKZMYDNDDMXSE-UHFFFAOYSA-N 0 2 192.214 1.823 50 0 endogenous,in-man ADAALN CCOC(=O)C=C(O)c1cccn1C 38584530 167328333 /nfs/dbraw/zinc/32/83/33/167328333.db2.gz VABCJCIFLKGBSR-UHFFFAOYSA-N 0 2 195.218 1.161 50 0 in-vitro ADAALN CCOC(=O)c1c[nH]n(C(C)C)c1=N 102775816 167369931 /nfs/dbraw/zinc/36/99/31/167369931.db2.gz FCVMJLNFRBHJRO-UHFFFAOYSA-N 0 2 197.238 1.053 50 0 ADAALN CCOC(=O)c1nc[nH]c1Cl 1414334 167379015 /nfs/dbraw/zinc/37/90/15/167379015.db2.gz FHMKYTDEGLFVSL-UHFFFAOYSA-N 0 2 174.587 1.240 50 0 ADAALN CCOc1cc[nH+]c(C(=O)[O-])c1 36896263 167427946 /nfs/dbraw/zinc/42/79/46/167427946.db2.gz VRSLLCKJVOTHEW-UHFFFAOYSA-N 0 2 167.164 1.179 50 0 ADAALN CCn1cc[nH+]c1/C=C/C(=O)[O-] 69030846 167805037 /nfs/dbraw/zinc/80/50/37/167805037.db2.gz DOQUAICTHKEIND-ONEGZZNKSA-N 0 2 166.180 1.001 50 0 in-vitro ADAALN COC(=O)C=C(O)c1ccccc1C 4269559 168084855 /nfs/dbraw/zinc/08/48/55/168084855.db2.gz JWIUIMDIPDFRDI-UHFFFAOYSA-N 0 2 192.214 1.741 50 0 ADAALN COC(=O)C=C(O)c1ccc(C)cc1 1596878 168084865 /nfs/dbraw/zinc/08/48/65/168084865.db2.gz BIKPAXOCIFGWRJ-UHFFFAOYSA-N 0 2 192.214 1.741 50 0 ADAALN COC(=O)C=C(O)c1cccc(C)c1 2575226 168085664 /nfs/dbraw/zinc/08/56/64/168085664.db2.gz OXXOTNVLAORSGM-UHFFFAOYSA-N 0 2 192.214 1.741 50 0 ADAALN COC(=O)C=C(O)c1ccc(O)cc1 2556860 168086008 /nfs/dbraw/zinc/08/60/08/168086008.db2.gz VZOFEVHSVUBEPH-UHFFFAOYSA-N 0 2 194.186 1.138 50 0 in-vitro ADAALN COC(=O)C=C(O)c1ccccc1 1600072 168086122 /nfs/dbraw/zinc/08/61/22/168086122.db2.gz WRGLZAJBHUOPFO-UHFFFAOYSA-N 0 2 178.187 1.432 50 0 in-vitro ADAALN COC(=O)C(C)=C(O)c1ccccc1 5368187 168103562 /nfs/dbraw/zinc/10/35/62/168103562.db2.gz ZYGFNEGLHJHNOK-QMMMGPOBSA-N 0 2 192.214 1.678 50 0 in-vitro ADAALN COC(=O)C1=C(O)c2ccccc2C1 401387 168114472 /nfs/dbraw/zinc/11/44/72/168114472.db2.gz YBKCOFSJGXNOKP-SECBINFHSA-N 0 2 190.198 1.215 50 0 in-vitro ADAALN COC(=O)C(C)=C(O)c1ccccc1 5370625 168115802 /nfs/dbraw/zinc/11/58/02/168115802.db2.gz ZYGFNEGLHJHNOK-MRVPVSSYSA-N 0 2 192.214 1.678 50 0 in-vitro ADAALN COC(=O)C1=C(O)c2ccccc2C1 401386 168122629 /nfs/dbraw/zinc/12/26/29/168122629.db2.gz YBKCOFSJGXNOKP-VIFPVBQESA-N 0 2 190.198 1.215 50 0 in-vitro ADAALN COC(=O)c1cc(F)c(O)c(F)c1 72188028 168129314 /nfs/dbraw/zinc/12/93/14/168129314.db2.gz GNFQIZAZPRYIFJ-UHFFFAOYSA-N 0 2 188.129 1.457 50 0 in-vitro ADAALN COC(=O)c1ccc(N)c(S)c1 39256739 168132372 /nfs/dbraw/zinc/13/23/72/168132372.db2.gz TZOXONDFYYCPHO-UHFFFAOYSA-N 0 2 183.232 1.344 50 0 ADAALN COC(=O)c1cccc(S)c1 2389595 168133843 /nfs/dbraw/zinc/13/38/43/168133843.db2.gz SRGOMBXXNIVIPR-UHFFFAOYSA-N 0 2 168.217 1.762 50 0 in-vitro ADAALN COC(=O)c1nc2ccc(F)cc2[nH]1 85210729 168137938 /nfs/dbraw/zinc/13/79/38/168137938.db2.gz KRUUHHRJIZQRSR-UHFFFAOYSA-N 0 2 194.165 1.489 50 0 in-vitro ADAALN COCC(=O)Nc1ccccc1S 4666426 168150425 /nfs/dbraw/zinc/15/04/25/168150425.db2.gz GHJXDZLTZIQMTA-UHFFFAOYSA-N 0 2 197.259 1.560 50 0 ADAALN COc1c(C)c[nH+]c(C(=O)[O-])c1C 34380806 168223397 /nfs/dbraw/zinc/22/33/97/168223397.db2.gz YURTZWSYMDBSIA-UHFFFAOYSA-N 0 2 181.191 1.405 50 0 ADAALN COc1c(O)c2ccccc2[nH]c1=O 264599 168225781 /nfs/dbraw/zinc/22/57/81/168225781.db2.gz RWEKAFBWZRTGBL-UHFFFAOYSA-N 0 2 191.186 1.242 50 0 ADAALN COc1cc(C(=O)[O-])[nH+]cc1C 35570300 168228303 /nfs/dbraw/zinc/22/83/03/168228303.db2.gz OHHQLTUHTXAIMV-UHFFFAOYSA-N 0 2 167.164 1.097 50 0 in-vitro ADAALN COc1cc(C)c[nH+]c1C(=O)[O-] 97053838 168232258 /nfs/dbraw/zinc/23/22/58/168232258.db2.gz PTONMAXVFRANPC-UHFFFAOYSA-N 0 2 167.164 1.097 50 0 in-vitro ADAALN COc1cc(C=O)cc(Cl)c1O 78232 168232436 /nfs/dbraw/zinc/23/24/36/168232436.db2.gz ONIVKFDMLVBDRK-UHFFFAOYSA-N 0 2 186.594 1.867 50 0 in-vitro ADAALN COc1cc(N)c(S)cc1OC 34100744 168235587 /nfs/dbraw/zinc/23/55/87/168235587.db2.gz FWNRXBFADOUSBR-UHFFFAOYSA-N 0 2 185.248 1.575 50 0 ADAALN COc1cc(N)ccc1S 39089260 168237726 /nfs/dbraw/zinc/23/77/26/168237726.db2.gz BRTCRDOAPARZKE-UHFFFAOYSA-N 0 2 155.222 1.566 50 0 ADAALN COc1ccc(-c2nc(=O)o[nH]2)cc1 13119465 168242152 /nfs/dbraw/zinc/24/21/52/168242152.db2.gz XWAXHIDHWALRFG-UHFFFAOYSA-N 0 2 192.174 1.039 50 0 ADAALN COc1ccc(C(O)=CC(C)=O)cc1 16138751 168243970 /nfs/dbraw/zinc/24/39/70/168243970.db2.gz PVCFQGTUBKQIMH-UHFFFAOYSA-N 0 2 192.214 1.857 50 0 in-vitro ADAALN COc1ccc(C)[nH+]c1C(=O)[O-] 75555011 168248230 /nfs/dbraw/zinc/24/82/30/168248230.db2.gz YXPKQDCZXAWFNN-UHFFFAOYSA-N 0 2 167.164 1.097 50 0 ADAALN COc1ccc(N)c(S)c1 56677959 168254932 /nfs/dbraw/zinc/25/49/32/168254932.db2.gz QHALDOSHHZPRRB-UHFFFAOYSA-N 0 2 155.222 1.566 50 0 in-vitro ADAALN COc1ccc([NH3+])c([S-])c1 56677959 168254934 /nfs/dbraw/zinc/25/49/34/168254934.db2.gz QHALDOSHHZPRRB-UHFFFAOYSA-N 0 2 155.222 1.566 50 0 in-vitro ADAALN COc1ccc([NH2+]CC(=O)[O-])cc1 269336 168255315 /nfs/dbraw/zinc/25/53/15/168255315.db2.gz NJVJSULZTHOJGT-UHFFFAOYSA-N 0 2 181.191 1.192 50 0 ADAALN COc1ccc(OC)c(S)c1 409230 168256128 /nfs/dbraw/zinc/25/61/28/168256128.db2.gz SESUUAOAUZDHHP-UHFFFAOYSA-N 0 2 170.233 1.993 50 0 in-vitro ADAALN COc1ccc(S)c(N)c1 31361549 168256132 /nfs/dbraw/zinc/25/61/32/168256132.db2.gz KIDLBEYNOGVICH-UHFFFAOYSA-N 0 2 155.222 1.566 50 0 in-vitro ADAALN COc1ccc(S)cc1OC 19735104 168256204 /nfs/dbraw/zinc/25/62/04/168256204.db2.gz MTKAJLNGIVXZIS-UHFFFAOYSA-N 0 2 170.233 1.993 50 0 in-vitro ADAALN COc1ccc(S)c(OC)c1 19735366 168256455 /nfs/dbraw/zinc/25/64/55/168256455.db2.gz FZHTUELUUNCLRZ-UHFFFAOYSA-N 0 2 170.233 1.993 50 0 in-vitro ADAALN COc1ccc(S)cc1 19735099 168256884 /nfs/dbraw/zinc/25/68/84/168256884.db2.gz NIFAOMSJMGEFTQ-UHFFFAOYSA-N 0 2 140.207 1.984 50 0 in-vitro ADAALN COc1ccc2[nH]c(=O)cc(O)c2c1 5687045 168262336 /nfs/dbraw/zinc/26/23/36/168262336.db2.gz WESHEVMBMNIKSZ-UHFFFAOYSA-N 0 2 191.186 1.220 50 0 ADAALN COc1ccc2c(c1)C(=O)CC(=O)N2 5687045 168262337 /nfs/dbraw/zinc/26/23/37/168262337.db2.gz WESHEVMBMNIKSZ-UHFFFAOYSA-N 0 2 191.186 1.220 50 0 ADAALN COc1ccc2[nH]c(O)cc(=O)c2c1 95670344 168266234 /nfs/dbraw/zinc/26/62/34/168266234.db2.gz HBHIHNYMVBNMOI-UHFFFAOYSA-N 0 2 191.186 1.655 50 0 in-vitro ADAALN COc1cccc(C(O)=CC(C)=O)c1 100047218 168268463 /nfs/dbraw/zinc/26/84/63/168268463.db2.gz HUXYMKWEORLDII-UHFFFAOYSA-N 0 2 192.214 1.857 50 0 in-vitro ADAALN COc1cccc(S)c1 388351 168271410 /nfs/dbraw/zinc/27/14/10/168271410.db2.gz QMVAZEHZOPDGHA-UHFFFAOYSA-N 0 2 140.207 1.984 50 0 in-vitro ADAALN COc1cccc2c(=O)cc(O)[nH]c12 12341507 168273525 /nfs/dbraw/zinc/27/35/25/168273525.db2.gz ASLMYMBTHPUUJA-UHFFFAOYSA-N 0 2 191.186 1.655 50 0 ADAALN COc1cccc2c(O)cc(=O)[nH]c12 12341507 168273526 /nfs/dbraw/zinc/27/35/26/168273526.db2.gz ASLMYMBTHPUUJA-UHFFFAOYSA-N 0 2 191.186 1.655 50 0 ADAALN COc1cccc2scc(O)c12 38880935 168274227 /nfs/dbraw/zinc/27/42/27/168274227.db2.gz ARQJATDEYFRVBO-UHFFFAOYSA-N 0 2 180.228 1.984 50 0 ADAALN COc1cc[nH+]c(C(=O)[O-])c1C 97447443 168278273 /nfs/dbraw/zinc/27/82/73/168278273.db2.gz FJMADWMAKBONLU-UHFFFAOYSA-N 0 2 167.164 1.097 50 0 ADAALN COc1cc[nH+]c(C2(C(=O)[O-])CC2)c1 75086750 168278585 /nfs/dbraw/zinc/27/85/85/168278585.db2.gz LFQGUEGXPAMXEH-UHFFFAOYSA-N 0 2 193.202 1.206 50 0 ADAALN COc1ccn2cc(C(=O)[O-])[nH+]c2c1 84352481 168278732 /nfs/dbraw/zinc/27/87/32/168278732.db2.gz MGQAEKZHTQUATF-UHFFFAOYSA-N 0 2 192.174 1.041 50 0 in-vitro ADAALN COc1cccn2cc(C(=O)[O-])[nH+]c12 36222702 168278745 /nfs/dbraw/zinc/27/87/45/168278745.db2.gz KYIVMSMDDXMNOA-UHFFFAOYSA-N 0 2 192.174 1.041 50 0 in-vitro ADAALN COc1c[nH+]c(C(=O)[O-])c(C)c1 113546505 168279735 /nfs/dbraw/zinc/27/97/35/168279735.db2.gz DBNKNBWKNLLPLN-UHFFFAOYSA-N 0 2 167.164 1.097 50 0 in-vitro ADAALN COc1c[nH+]cc(C(=O)[O-])c1C 97447441 168282004 /nfs/dbraw/zinc/28/20/04/168282004.db2.gz XAMYHQRTBWLEQO-UHFFFAOYSA-N 0 2 167.164 1.097 50 0 in-vitro ADAALN CSCc1n[nH]c(=S)o1 13120718 168306928 /nfs/dbraw/zinc/30/69/28/168306928.db2.gz XSBNZQOVLWBDMP-UHFFFAOYSA-N 0 2 162.239 1.221 50 0 in-vitro ADAALN CSc1n[nH]c(Cl)n1 6425446 168313655 /nfs/dbraw/zinc/31/36/55/168313655.db2.gz OHSLSIPPSDHLTR-UHFFFAOYSA-N 0 2 149.606 1.180 50 0 in-vitro ADAALN CSc1nc(C(F)(F)F)n[nH]1 6425444 168314469 /nfs/dbraw/zinc/31/44/69/168314469.db2.gz LEAHFTZWPOBSNA-UHFFFAOYSA-N 0 2 183.158 1.545 50 0 ADAALN CSc1nc2[nH]cnc(=O)c2s1 6995910 168315657 /nfs/dbraw/zinc/31/56/57/168315657.db2.gz SQCCFCWTEILHEB-UHFFFAOYSA-N 0 2 199.260 1.102 50 0 ADAALN CSc1ncc(F)c(=O)[nH]1 8952557 168315919 /nfs/dbraw/zinc/31/59/19/168315919.db2.gz VSCLCCQOVQNZLO-UHFFFAOYSA-N 0 2 160.173 1.043 50 0 ADAALN CSc1ncc(Cl)c(=O)[nH]1 8469245 168316219 /nfs/dbraw/zinc/31/62/19/168316219.db2.gz UXTNYZWGVQQIEW-UHFFFAOYSA-N 0 2 176.628 1.558 50 0 ADAALN CSc1nnc(C(C)(C)C)c(=O)[nH]1 4624403 168316493 /nfs/dbraw/zinc/31/64/93/168316493.db2.gz MIWRSUQXSCLDNV-UHFFFAOYSA-N 0 2 199.279 1.597 50 0 ADAALN CSc1nc(=S)s[nH]1 2569840 168317552 /nfs/dbraw/zinc/31/75/52/168317552.db2.gz UCNLRHTYRUUSGJ-UHFFFAOYSA-N 0 2 164.280 1.549 50 0 ADAALN C[C@@H](C(=O)[O-])c1cn2ccccc2[nH+]1 82885991 168329487 /nfs/dbraw/zinc/32/94/87/168329487.db2.gz SBLIWECNVKRHET-SSDOTTSWSA-N 0 2 190.202 1.522 50 0 ADAALN Cc1ccc2nc(=S)[nH]c(=O)n2c1 71773360 168854295 /nfs/dbraw/zinc/85/42/95/168854295.db2.gz WACHYFSJCWFONB-UHFFFAOYSA-N 0 2 193.231 1.473 50 0 ADAALN Cc1ccn2cc(CC(=O)[O-])[nH+]c2c1 19831690 168888395 /nfs/dbraw/zinc/88/83/95/168888395.db2.gz DWFKDSGSZDRUKL-UHFFFAOYSA-N 0 2 190.202 1.270 50 0 in-vitro ADAALN Cc1[nH]c2c([nH+]1)[C@H](C(=O)[O-])CCC2 76089171 168954758 /nfs/dbraw/zinc/95/47/58/168954758.db2.gz HVPNECYOQDSLBF-ZCFIWIBFSA-N 0 2 180.207 1.223 50 0 ADAALN Cn1[nH]c(-c2ccccc2)cc1=O 5756553 169027377 /nfs/dbraw/zinc/02/73/77/169027377.db2.gz INOLYMVSZFIBGA-UHFFFAOYSA-N 0 2 174.203 1.380 50 0 in-vitro ADAALN Cn1c[nH+]c2cc(C(=O)[O-])ccc21 4343361 169054891 /nfs/dbraw/zinc/05/48/91/169054891.db2.gz KAJLCBKTWRUQOI-UHFFFAOYSA-N 0 2 176.175 1.272 50 0 in-vitro ADAALN Cn1c[nH+]c2ccc(C(=O)[O-])cc21 40448414 169057055 /nfs/dbraw/zinc/05/70/55/169057055.db2.gz GKPKZMOUMKZJSM-UHFFFAOYSA-N 0 2 176.175 1.272 50 0 ADAALN Cn1c[nH+]c2cccc(C(=O)[O-])c21 45238290 169057938 /nfs/dbraw/zinc/05/79/38/169057938.db2.gz KGMXGKIPZPNWST-UHFFFAOYSA-N 0 2 176.175 1.272 50 0 in-vitro ADAALN Cn1[nH]c(-c2ccccc2)cc1=O 100151013 169059709 /nfs/dbraw/zinc/05/97/09/169059709.db2.gz NRFHROYGWWFLKU-UHFFFAOYSA-N 0 2 174.203 1.793 50 0 ADAALN CN1N=C(c2ccncc2)CC1=O 100586489 169060454 /nfs/dbraw/zinc/06/04/54/169060454.db2.gz ADHRPFTVRURUGL-UHFFFAOYSA-N 0 2 175.191 1.188 50 0 ADAALN Cn1[nH]c(-c2ccncc2)cc1=O 100586489 169060456 /nfs/dbraw/zinc/06/04/56/169060456.db2.gz ADHRPFTVRURUGL-UHFFFAOYSA-N 0 2 175.191 1.188 50 0 ADAALN N#CN=c1[n-]nc(-c2cc[nH+]cc2)o1 9698251 169106963 /nfs/dbraw/zinc/10/69/63/169106963.db2.gz GAIBBYUOXNJMSI-UHFFFAOYSA-N 0 2 187.162 1.025 50 0 ADAALN NC(=S)c1ccccc1 49654 169167480 /nfs/dbraw/zinc/16/74/80/169167480.db2.gz QIOZLISABUUKJY-UHFFFAOYSA-N 0 2 137.207 1.321 50 0 in-vitro ADAALN NC(=S)c1nc2ccccc2[nH]1 33845884 169167529 /nfs/dbraw/zinc/16/75/29/169167529.db2.gz SZWRKUVGGWEDCP-UHFFFAOYSA-N 0 2 177.232 1.197 50 0 ADAALN NC(=S)c1cnc2ccccc2c1 83341372 169167536 /nfs/dbraw/zinc/16/75/36/169167536.db2.gz IDAXSPIOGDQKHO-UHFFFAOYSA-N 0 2 188.255 1.869 50 0 ADAALN NC(=S)c1[nH]nc2ccccc12 35567214 169167541 /nfs/dbraw/zinc/16/75/41/169167541.db2.gz YFXRXRMNOOOQSS-UHFFFAOYSA-N 0 2 177.232 1.197 50 0 ADAALN NC(=S)c1ncccc1Cl 83340145 169167590 /nfs/dbraw/zinc/16/75/90/169167590.db2.gz SGUNQJADXWHSNH-UHFFFAOYSA-N 0 2 172.640 1.369 50 0 ADAALN NC(=S)c1cccc2cccnc12 39212826 169167598 /nfs/dbraw/zinc/16/75/98/169167598.db2.gz QDZPVHAEVIWJKP-UHFFFAOYSA-N 0 2 188.255 1.869 50 0 in-vitro ADAALN NC(=S)c1ccnc(Cl)c1 20283850 169167625 /nfs/dbraw/zinc/16/76/25/169167625.db2.gz SXOBQZFUVLZZCG-UHFFFAOYSA-N 0 2 172.640 1.369 50 0 in-vitro ADAALN NC(c1ccco1)c1ccco1 43606784 169167739 /nfs/dbraw/zinc/16/77/39/169167739.db2.gz BONKAHXQIBSZBM-UHFFFAOYSA-N 0 2 163.176 1.921 50 0 in-vitro ADAALN NC(c1ccccn1)c1ccccn1 38251497 169167830 /nfs/dbraw/zinc/16/78/30/169167830.db2.gz WHQWJVROPJNMEX-UHFFFAOYSA-N 0 2 185.230 1.525 50 0 ADAALN NC(=S)c1ccnc2ccccc12 14808505 169167861 /nfs/dbraw/zinc/16/78/61/169167861.db2.gz CVBYCKKBOIJRTK-UHFFFAOYSA-N 0 2 188.255 1.869 50 0 in-vitro ADAALN NC(=S)c1ccc(O)cc1F 83340053 169168053 /nfs/dbraw/zinc/16/80/53/169168053.db2.gz ICCQTOGHNGSILO-UHFFFAOYSA-N 0 2 171.196 1.166 50 0 ADAALN NC(=S)c1cccnc1Cl 66054506 169168091 /nfs/dbraw/zinc/16/80/91/169168091.db2.gz UIBDAMGTUPCTOT-UHFFFAOYSA-N 0 2 172.640 1.369 50 0 ADAALN NC(=S)c1cnccc1Cl 83340142 169168093 /nfs/dbraw/zinc/16/80/93/169168093.db2.gz MYOJAEBAGVZZEL-UHFFFAOYSA-N 0 2 172.640 1.369 50 0 ADAALN NC(=S)c1cncc2ccccc12 72232648 169168156 /nfs/dbraw/zinc/16/81/56/169168156.db2.gz SUWLHYGPNPIKPI-UHFFFAOYSA-N 0 2 188.255 1.869 50 0 in-vitro ADAALN NC(=S)c1nc2ccccc2o1 75851799 169168165 /nfs/dbraw/zinc/16/81/65/169168165.db2.gz KYXMYOBSPMTLNF-UHFFFAOYSA-N 0 2 178.216 1.462 50 0 ADAALN NC(C(F)(F)F)C(F)(F)F 16082651 169168258 /nfs/dbraw/zinc/16/82/58/169168258.db2.gz UHEDJBIYIWUMLU-UHFFFAOYSA-N 0 2 167.052 1.438 50 0 ADAALN NC(=S)c1ccsc1 161840 169168376 /nfs/dbraw/zinc/16/83/76/169168376.db2.gz AFPMDKHZYQALNQ-UHFFFAOYSA-N 0 2 143.236 1.382 50 0 in-vitro ADAALN NC(=S)c1ccc2c(c1)OCCO2 4284581 169168481 /nfs/dbraw/zinc/16/84/81/169168481.db2.gz IVHHEZXXQRXOCK-UHFFFAOYSA-N 0 2 195.243 1.092 50 0 in-vitro ADAALN NC(=S)c1cccc2cnccc12 36533159 169168537 /nfs/dbraw/zinc/16/85/37/169168537.db2.gz DPEOEFCQYUIPSI-UHFFFAOYSA-N 0 2 188.255 1.869 50 0 in-vitro ADAALN [NH3+]C12CCC(C(=O)[O-])(CC1)CC2 33902379 169170250 /nfs/dbraw/zinc/17/02/50/169170250.db2.gz ITNWSEKOBRDGLY-UHFFFAOYSA-N 0 2 169.224 1.123 50 0 ADAALN [NH3+]C12C[C@H]3C[C@@H](C1)CC(C(=O)[O-])(C3)C2 248755 169170256 /nfs/dbraw/zinc/17/02/56/169170256.db2.gz ZBPOKYGSYKBAAW-JZVMUCMXSA-N 0 2 195.262 1.369 50 0 biogenic ADAALN NNC(=S)Nc1ccccc1S 11692817 169237207 /nfs/dbraw/zinc/23/72/07/169237207.db2.gz PZIYPAYNZRKURH-UHFFFAOYSA-N 0 2 199.304 1.135 50 0 ADAALN NNc1nc(-c2cccs2)ns1 166751 169238340 /nfs/dbraw/zinc/23/83/40/169238340.db2.gz NCVBJRBPVNOUEF-UHFFFAOYSA-N 0 2 198.276 1.552 50 0 ADAALN Nc1cc(C(=O)[O-])[nH+]cc1Cl 95763848 169284719 /nfs/dbraw/zinc/28/47/19/169284719.db2.gz RHSFDYVZNVOABQ-UHFFFAOYSA-N 0 2 172.571 1.015 50 0 ADAALN Nc1cc(C(=O)[O-])c2ccc[nH+]c2c1 261507852 169284896 /nfs/dbraw/zinc/28/48/96/169284896.db2.gz MVUUCCOJYSYZCA-UHFFFAOYSA-N 0 2 188.186 1.515 50 0 ADAALN Nc1ccc(-c2n[nH]c(=S)o2)cc1 5687863 169290663 /nfs/dbraw/zinc/29/06/63/169290663.db2.gz FIGMOSDEYMCQLX-UHFFFAOYSA-N 0 2 193.231 1.981 50 0 in-vitro ADAALN Nc1ccc(S)cc1 19850183 169293507 /nfs/dbraw/zinc/29/35/07/169293507.db2.gz WCDSVWRUXWCYFN-UHFFFAOYSA-N 0 2 125.196 1.558 50 0 in-vitro ADAALN Nc1ccc2ccc(C(=O)[O-])[nH+]c2c1 39083360 169294520 /nfs/dbraw/zinc/29/45/20/169294520.db2.gz VVRMARFHABQOAT-UHFFFAOYSA-N 0 2 188.186 1.515 50 0 ADAALN Nc1ccc2cc(C(=O)[O-])ccc2[nH+]1 26507206 169294803 /nfs/dbraw/zinc/29/48/03/169294803.db2.gz RGFNYRASTCKUCA-UHFFFAOYSA-N 0 2 188.186 1.515 50 0 in-vitro ADAALN Nc1ccc2cc(C(=O)[O-])c[nH+]c2c1 91692898 169294862 /nfs/dbraw/zinc/29/48/62/169294862.db2.gz NDKSDABMEKCABD-UHFFFAOYSA-N 0 2 188.186 1.515 50 0 ADAALN Nc1cccc(-c2nc(=O)o[nH]2)c1 47845178 169295529 /nfs/dbraw/zinc/29/55/29/169295529.db2.gz ULMIGPCOQATGHG-UHFFFAOYSA-N 0 2 177.163 1.024 50 0 in-vitro ADAALN Nc1cccc(S)c1 388261 169296816 /nfs/dbraw/zinc/29/68/16/169296816.db2.gz KFFUEVDMVNIOHA-UHFFFAOYSA-N 0 2 125.196 1.558 50 0 in-vitro ADAALN Nc1ccccc1S 388144 169298908 /nfs/dbraw/zinc/29/89/08/169298908.db2.gz VRVRGVPWCUEOGV-UHFFFAOYSA-N 0 2 125.196 1.558 50 0 in-vitro ADAALN Nc1cc[nH+]c(C(=O)[O-])c1Cl 2598958 169300097 /nfs/dbraw/zinc/30/00/97/169300097.db2.gz NLMORBPDRBXCCD-UHFFFAOYSA-N 0 2 172.571 1.015 50 0 in-vitro ADAALN Nc1c[nH+]cc2ccc(C(=O)[O-])cc12 328578017 169302795 /nfs/dbraw/zinc/30/27/95/169302795.db2.gz IUYXRLRVPIBHQA-UHFFFAOYSA-N 0 2 188.186 1.515 50 0 ADAALN Nc1[nH+]c2c(s1)CCC[C@H]2C(=O)[O-] 31894523 169306609 /nfs/dbraw/zinc/30/66/09/169306609.db2.gz IQWIUYPFUVLKHL-SCSAIBSYSA-N 0 2 198.247 1.230 50 0 in-vitro ADAALN Nc1[nH+]c2c(s1)CCC[C@@H]2C(=O)[O-] 31894522 169307203 /nfs/dbraw/zinc/30/72/03/169307203.db2.gz IQWIUYPFUVLKHL-BYPYZUCNSA-N 0 2 198.247 1.230 50 0 in-vitro ADAALN Nc1[nH+]c2ccccc2cc1C(=O)[O-] 1723442 169307947 /nfs/dbraw/zinc/30/79/47/169307947.db2.gz PUBYDOJONNWFJJ-UHFFFAOYSA-N 0 2 188.186 1.515 50 0 in-vitro ADAALN Nc1[nH+]ccc(Cl)c1C(=O)[O-] 85221844 169308851 /nfs/dbraw/zinc/30/88/51/169308851.db2.gz MLPOLUVNNXZDCD-UHFFFAOYSA-N 0 2 172.571 1.015 50 0 in-vitro ADAALN O=C(CC(=O)C(F)F)C(F)F 100150684 169317011 /nfs/dbraw/zinc/31/70/11/169317011.db2.gz FTTDMWQQHZSARH-UHFFFAOYSA-N 0 2 172.077 1.045 50 0 in-vitro ADAALN O=C(CC(=O)C(F)(F)F)C1CC1 100151078 169317468 /nfs/dbraw/zinc/31/74/68/169317468.db2.gz LTTCLMXHNACGKU-UHFFFAOYSA-N 0 2 180.125 1.487 50 0 ADAALN O=C(Cc1cnccn1)C(F)(F)F 196341373 169322855 /nfs/dbraw/zinc/32/28/55/169322855.db2.gz NSMPTFGSBMYHKW-UHFFFAOYSA-N 0 2 190.124 1.151 50 0 ADAALN O=C([O-])/C=C/c1c[nH+]c2ccccn12 95699114 169334823 /nfs/dbraw/zinc/33/48/23/169334823.db2.gz CSCGYAWFRJFSMF-SNAWJCMRSA-N 0 2 188.186 1.432 50 0 ADAALN O=C([O-])C1CC[NH+](CC(F)F)CC1 20348878 169336888 /nfs/dbraw/zinc/33/68/88/169336888.db2.gz YQRQKIMSLCJYDE-UHFFFAOYSA-N 0 2 193.193 1.048 50 0 in-vitro ADAALN O=C([O-])CCCCn1cc[nH+]c1 20474349 169337318 /nfs/dbraw/zinc/33/73/18/169337318.db2.gz YTRRZWTXQVETAL-UHFFFAOYSA-N 0 2 168.196 1.138 50 0 in-vitro ADAALN O=C([O-])CCCCc1c[nH]c[nH+]1 96900386 169337486 /nfs/dbraw/zinc/33/74/86/169337486.db2.gz AARXMLGCTGYZTD-UHFFFAOYSA-N 0 2 168.196 1.207 50 0 ADAALN O=C([O-])CCCCc1c[nH+]c[nH]1 96900386 169337488 /nfs/dbraw/zinc/33/74/88/169337488.db2.gz AARXMLGCTGYZTD-UHFFFAOYSA-N 0 2 168.196 1.207 50 0 ADAALN O=C([O-])CC[NH2+]c1ccccc1 397395 169337968 /nfs/dbraw/zinc/33/79/68/169337968.db2.gz AQKKRXMVSOXABZ-UHFFFAOYSA-N 0 2 165.192 1.573 50 0 in-vitro ADAALN O=C([O-])CCc1cn2ccccc2[nH+]1 84968977 169340233 /nfs/dbraw/zinc/34/02/33/169340233.db2.gz WUAVUQJOFIIVHX-UHFFFAOYSA-N 0 2 190.202 1.352 50 0 in-vitro ADAALN O=C([O-])Cc1ccc2c([nH+]1)NCCC2 2527501 169343780 /nfs/dbraw/zinc/34/37/80/169343780.db2.gz JBVUZBPRQFCHKU-UHFFFAOYSA-N 0 2 192.218 1.067 50 0 ADAALN O=C([O-])Cc1cn2cc(F)ccc2[nH+]1 36243579 169344124 /nfs/dbraw/zinc/34/41/24/169344124.db2.gz BCEIVHFHEKSKDX-UHFFFAOYSA-N 0 2 194.165 1.101 50 0 in-vitro ADAALN O=C([O-])[C@@H]1CCC[N@H+](CC(F)F)C1 20348881 169347196 /nfs/dbraw/zinc/34/71/96/169347196.db2.gz YRZSUTLPFPVMOD-ZCFIWIBFSA-N 0 2 193.193 1.048 50 0 ADAALN O=C([O-])[C@@H]1CCC[N@@H+](CC(F)F)C1 20348881 169347197 /nfs/dbraw/zinc/34/71/97/169347197.db2.gz YRZSUTLPFPVMOD-ZCFIWIBFSA-N 0 2 193.193 1.048 50 0 ADAALN O=C([O-])[C@@H]1CS[C@@H](c2ccoc2)[NH2+]1 204968 169348634 /nfs/dbraw/zinc/34/86/34/169348634.db2.gz GHPZDMSSSJVDPO-BQBZGAKWSA-N 0 2 199.231 1.068 50 0 ADAALN O=C([O-])[C@@H]1CS[C@H](c2ccoc2)[NH2+]1 204970 169348664 /nfs/dbraw/zinc/34/86/64/169348664.db2.gz GHPZDMSSSJVDPO-NKWVEPMBSA-N 0 2 199.231 1.068 50 0 ADAALN O=C([O-])[C@H]1CCC[N@H+](CC(F)F)C1 20348882 169352040 /nfs/dbraw/zinc/35/20/40/169352040.db2.gz YRZSUTLPFPVMOD-LURJTMIESA-N 0 2 193.193 1.048 50 0 ADAALN O=C([O-])[C@H]1CCC[N@@H+](CC(F)F)C1 20348882 169352041 /nfs/dbraw/zinc/35/20/41/169352041.db2.gz YRZSUTLPFPVMOD-LURJTMIESA-N 0 2 193.193 1.048 50 0 ADAALN O=C([O-])[C@H]1CS[C@H](c2ccoc2)[NH2+]1 204967 169353381 /nfs/dbraw/zinc/35/33/81/169353381.db2.gz GHPZDMSSSJVDPO-RNFRBKRXSA-N 0 2 199.231 1.068 50 0 ADAALN O=C([O-])[C@H]1CS[C@@H](c2ccoc2)[NH2+]1 204966 169353780 /nfs/dbraw/zinc/35/37/80/169353780.db2.gz GHPZDMSSSJVDPO-RQJHMYQMSA-N 0 2 199.231 1.068 50 0 ADAALN O=C([O-])c1c(F)ccc2[nH]c[nH+]c12 45821089 169355547 /nfs/dbraw/zinc/35/55/47/169355547.db2.gz TZDZANYHAKEIKU-UHFFFAOYSA-N 0 2 180.138 1.400 50 0 ADAALN O=C([O-])c1c(Cl)ccc2[nH+]ccn12 78494441 169355580 /nfs/dbraw/zinc/35/55/80/169355580.db2.gz POGRWPCSRIYJKT-UHFFFAOYSA-N 0 2 196.593 1.686 50 0 in-vitro ADAALN O=C([O-])c1cc2c(c[nH+]1)CCCC2 84249320 169356214 /nfs/dbraw/zinc/35/62/14/169356214.db2.gz QVRRFSGTYXPKNT-UHFFFAOYSA-N 0 2 177.203 1.659 50 0 in-vitro ADAALN O=C([O-])c1cc(OC(F)F)cc[nH+]1 96029483 169356222 /nfs/dbraw/zinc/35/62/22/169356222.db2.gz SBNJZJUZJXEDDU-UHFFFAOYSA-N 0 2 189.117 1.381 50 0 in-vitro ADAALN O=C([O-])c1cc(OC2CCC2)cc[nH+]1 50519597 169356406 /nfs/dbraw/zinc/35/64/06/169356406.db2.gz LHPJUXIJLRYVPZ-UHFFFAOYSA-N 0 2 193.202 1.711 50 0 ADAALN O=C([O-])c1cc(F)cc2[nH+]c[nH]c12 36379567 169356413 /nfs/dbraw/zinc/35/64/13/169356413.db2.gz QYORNABIQXMJPL-UHFFFAOYSA-N 0 2 180.138 1.400 50 0 in-vitro ADAALN O=C([O-])c1cc(N2CCCC2)cc[nH+]1 1703086 169356506 /nfs/dbraw/zinc/35/65/06/169356506.db2.gz BFBSDJMGXPOZJS-UHFFFAOYSA-N 0 2 192.218 1.380 50 0 in-vitro ADAALN O=C([O-])c1cc(OCC2CC2)cc[nH+]1 36896306 169356610 /nfs/dbraw/zinc/35/66/10/169356610.db2.gz CVAXTAYNYIPKOD-UHFFFAOYSA-N 0 2 193.202 1.569 50 0 ADAALN O=C([O-])c1cc(Cl)c2[nH]c[nH+]c2c1 73633876 169356705 /nfs/dbraw/zinc/35/67/05/169356705.db2.gz LSPCUMSBOIRTTP-UHFFFAOYSA-N 0 2 196.593 1.915 50 0 ADAALN O=C([O-])c1cc(Cl)cc2[nH+]c[nH]c12 4202575 169356777 /nfs/dbraw/zinc/35/67/77/169356777.db2.gz PLUIBRICHWAFJL-UHFFFAOYSA-N 0 2 196.593 1.915 50 0 ADAALN O=C([O-])c1cc(Cl)cn2cc[nH+]c12 21993863 169356816 /nfs/dbraw/zinc/35/68/16/169356816.db2.gz ZNRWXIJAFJJYPI-UHFFFAOYSA-N 0 2 196.593 1.686 50 0 in-vitro ADAALN O=C([O-])c1cc(NC2CC2)cc[nH+]1 36896336 169356945 /nfs/dbraw/zinc/35/69/45/169356945.db2.gz MGSAIMFPXMOGLN-UHFFFAOYSA-N 0 2 178.191 1.354 50 0 in-vitro ADAALN O=C([O-])c1ccc(NC2CC2)[nH+]c1 19844609 169357166 /nfs/dbraw/zinc/35/71/66/169357166.db2.gz BJWSFKCKOOIPSA-UHFFFAOYSA-N 0 2 178.191 1.354 50 0 in-vitro ADAALN O=C([O-])c1ccc(N2CCCC2)[nH+]c1 170112 169357584 /nfs/dbraw/zinc/35/75/84/169357584.db2.gz LURIZRKTAXJRKU-UHFFFAOYSA-N 0 2 192.218 1.380 50 0 in-vitro ADAALN O=C([O-])c1ccc(Cn2cc[nH+]c2)o1 34925786 169357752 /nfs/dbraw/zinc/35/77/52/169357752.db2.gz NNJVURHBCVIUHK-UHFFFAOYSA-N 0 2 192.174 1.223 50 0 in-vitro ADAALN O=C([O-])c1ccc(NC2CCC2)[nH+]c1 28825512 169357775 /nfs/dbraw/zinc/35/77/75/169357775.db2.gz LZWLZLRNQVXTNI-UHFFFAOYSA-N 0 2 192.218 1.744 50 0 ADAALN O=C([O-])c1ccc(-c2c[nH]c[nH+]2)cc1 16124554 169357816 /nfs/dbraw/zinc/35/78/16/169357816.db2.gz AKDWVSRIPFDSCD-UHFFFAOYSA-N 0 2 188.186 1.775 50 0 in-vitro ADAALN O=C([O-])c1ccc(-n2cc[nH+]c2)cc1 158888 169357936 /nfs/dbraw/zinc/35/79/36/169357936.db2.gz LFIDZIWWYNTQOQ-UHFFFAOYSA-N 0 2 188.186 1.571 50 0 in-vitro ADAALN O=C([O-])c1ccc(-c2[nH]cc[nH+]2)cc1 1388075 169357991 /nfs/dbraw/zinc/35/79/91/169357991.db2.gz YJCYHGYOXHANSY-UHFFFAOYSA-N 0 2 188.186 1.775 50 0 in-vitro ADAALN O=C([O-])c1ccc2[nH]c[nH+]c2c1 5234667 169358503 /nfs/dbraw/zinc/35/85/03/169358503.db2.gz COYPLDIXZODDDL-UHFFFAOYSA-N 0 2 162.148 1.261 50 0 in-vitro ADAALN O=C([O-])c1ccc(NCC2CC2)[nH+]c1 19844691 169358515 /nfs/dbraw/zinc/35/85/15/169358515.db2.gz GXRUIYPLVQEHAQ-UHFFFAOYSA-N 0 2 192.218 1.602 50 0 in-vitro ADAALN O=C([O-])c1cccc2[nH]c[nH+]c12 6732190 169358667 /nfs/dbraw/zinc/35/86/67/169358667.db2.gz VVQNAFBGAWCMLU-UHFFFAOYSA-N 0 2 162.148 1.261 50 0 in-vitro ADAALN O=C([O-])c1cccc(N2CCCC2)[nH+]1 12370223 169358670 /nfs/dbraw/zinc/35/86/70/169358670.db2.gz HXPHLYQBFPDHNK-UHFFFAOYSA-N 0 2 192.218 1.380 50 0 in-vitro ADAALN O=C([O-])c1cn2cccc(Cl)c2[nH+]1 84360626 169359013 /nfs/dbraw/zinc/35/90/13/169359013.db2.gz QFNSWDDDFOYNCW-UHFFFAOYSA-N 0 2 196.593 1.686 50 0 in-vitro ADAALN O=C([O-])c1cn(CC2CCC2)c[nH+]1 98214020 169359046 /nfs/dbraw/zinc/35/90/46/169359046.db2.gz PQFSBOOTPMIKFP-UHFFFAOYSA-N 0 2 180.207 1.381 50 0 ADAALN O=C([O-])c1cn(C2CCC2)c[nH+]1 95642985 169359055 /nfs/dbraw/zinc/35/90/55/169359055.db2.gz WALFONURXOTCQX-UHFFFAOYSA-N 0 2 166.180 1.306 50 0 ADAALN O=C([O-])c1cn2cc(Cl)ccc2[nH+]1 169234 169359137 /nfs/dbraw/zinc/35/91/37/169359137.db2.gz YZBKAIKDSQEETA-UHFFFAOYSA-N 0 2 196.593 1.686 50 0 in-vitro ADAALN O=C([O-])c1cn2c(F)cccc2[nH+]1 91692486 169359282 /nfs/dbraw/zinc/35/92/82/169359282.db2.gz HIYUIXNFIYAFMK-UHFFFAOYSA-N 0 2 180.138 1.172 50 0 ADAALN O=C([O-])c1cn2ccc(Cl)cc2[nH+]1 20357955 169359419 /nfs/dbraw/zinc/35/94/19/169359419.db2.gz BEFUOITXMHRTRQ-UHFFFAOYSA-N 0 2 196.593 1.686 50 0 in-vitro ADAALN O=C([O-])c1c[nH+]c2c(c1)CCC2 20441996 169359422 /nfs/dbraw/zinc/35/94/22/169359422.db2.gz KDCDSNYNWQNPRU-UHFFFAOYSA-N 0 2 163.176 1.269 50 0 in-vitro ADAALN O=C([O-])c1cn2ccc(F)cc2[nH+]1 91301565 169359541 /nfs/dbraw/zinc/35/95/41/169359541.db2.gz ZUPBGNXKHUFFPR-UHFFFAOYSA-N 0 2 180.138 1.172 50 0 in-vitro ADAALN O=C([O-])c1cn2c(Cl)cccc2[nH+]1 15020347 169359562 /nfs/dbraw/zinc/35/95/62/169359562.db2.gz TVUHAHMCORHJBN-UHFFFAOYSA-N 0 2 196.593 1.686 50 0 in-vitro ADAALN O=C([O-])c1c[nH+]c2c(c1)CCCC2 20442001 169359710 /nfs/dbraw/zinc/35/97/10/169359710.db2.gz CGCBJIIKIYQYAQ-UHFFFAOYSA-N 0 2 177.203 1.659 50 0 in-vitro ADAALN O=C([O-])c1cn(C2CCCC2)c[nH+]1 82529608 169359815 /nfs/dbraw/zinc/35/98/15/169359815.db2.gz RSOKDZABWDFFBO-UHFFFAOYSA-N 0 2 180.207 1.696 50 0 ADAALN O=C([O-])c1cn(CC(F)(F)F)c[nH+]1 75121312 169359825 /nfs/dbraw/zinc/35/98/25/169359825.db2.gz KKFLFOPRRGBSNS-UHFFFAOYSA-N 0 2 194.112 1.144 50 0 ADAALN O=C([O-])c1cn2ccccc2[nH+]1 2549449 169359918 /nfs/dbraw/zinc/35/99/18/169359918.db2.gz WQLJLPDGSLZYEP-UHFFFAOYSA-N 0 2 162.148 1.033 50 0 in-vitro ADAALN O=C([O-])c1csc2c[nH+]cn12 68590010 169360257 /nfs/dbraw/zinc/36/02/57/169360257.db2.gz GGLOUSFVLGNFKZ-UHFFFAOYSA-N 0 2 168.177 1.094 50 0 in-vitro ADAALN O=C([O-])c1c[nH+]ccc1OC(F)F 98213924 169360380 /nfs/dbraw/zinc/36/03/80/169360380.db2.gz PMJKZPFEBYKZET-UHFFFAOYSA-N 0 2 189.117 1.381 50 0 ADAALN O=C([O-])c1c[nH+]cn1-c1ccccc1 3888358 169360405 /nfs/dbraw/zinc/36/04/05/169360405.db2.gz FSVMTMFHLLEQAS-UHFFFAOYSA-N 0 2 188.186 1.571 50 0 in-vitro ADAALN O=C([O-])c1c[nH+]cc2c1CCC2 82850622 169360527 /nfs/dbraw/zinc/36/05/27/169360527.db2.gz ZEMAOLHKTATPPJ-UHFFFAOYSA-N 0 2 163.176 1.269 50 0 ADAALN O=C([O-])c1c[nH+]ccc1OC1CCC1 88109114 169360796 /nfs/dbraw/zinc/36/07/96/169360796.db2.gz KGIWYRNXHRTWMU-UHFFFAOYSA-N 0 2 193.202 1.711 50 0 ADAALN O=C([O-])c1c[nH+]cc2c1CCCC2 11919477 169360899 /nfs/dbraw/zinc/36/08/99/169360899.db2.gz FCCYYHPNRBUCBC-UHFFFAOYSA-N 0 2 177.203 1.659 50 0 ADAALN O=C([O-])c1c[nH+]ccc1OCC1CC1 88109077 169360904 /nfs/dbraw/zinc/36/09/04/169360904.db2.gz YMNGQQYTGBQGMJ-UHFFFAOYSA-N 0 2 193.202 1.569 50 0 ADAALN O=C(O)c1coc2ccccc2c1=O 57725 169361005 /nfs/dbraw/zinc/36/10/05/169361005.db2.gz PCIITXGDSHXTSN-UHFFFAOYSA-N 0 2 190.154 1.491 50 0 in-vivo ADAALN O=C1CC(c2ccc(F)cc2)=NN1 100088307 169368290 /nfs/dbraw/zinc/36/82/90/169368290.db2.gz SEYNJJPUECXGPO-UHFFFAOYSA-N 0 2 178.166 1.050 50 0 in-vitro ADAALN O=C1CC(=O)c2cc(Cl)ccc2N1 2525057 169368446 /nfs/dbraw/zinc/36/84/46/169368446.db2.gz XBONVGVMAWCTFY-UHFFFAOYSA-N 0 2 195.605 1.865 50 0 ADAALN O=C1CC(=O)c2cccc(F)c2N1 26894778 169368641 /nfs/dbraw/zinc/36/86/41/169368641.db2.gz ZYKNQJKWUZYINN-UHFFFAOYSA-N 0 2 179.150 1.351 50 0 ADAALN O=C1CC(=O)c2ccccc2N1 4692468 169369082 /nfs/dbraw/zinc/36/90/82/169369082.db2.gz YZMVLKJJJCMVGX-UHFFFAOYSA-N 0 2 161.160 1.212 50 0 in-vitro ADAALN O=C1CCCC1=C(O)C(F)F 34770363 169371238 /nfs/dbraw/zinc/37/12/38/169371238.db2.gz HRHGZVVNOXRYFP-BYPYZUCNSA-N 0 2 162.135 1.190 50 0 ADAALN O=C1CCCC1C(=O)C(F)F 34770363 169371240 /nfs/dbraw/zinc/37/12/40/169371240.db2.gz HRHGZVVNOXRYFP-BYPYZUCNSA-N 0 2 162.135 1.190 50 0 ADAALN O=C1CCCC1=C(O)C(F)F 19962908 169372555 /nfs/dbraw/zinc/37/25/55/169372555.db2.gz HRHGZVVNOXRYFP-SCSAIBSYSA-N 0 2 162.135 1.190 50 0 ADAALN O=C1CCCC1C(=O)C(F)F 19962908 169372556 /nfs/dbraw/zinc/37/25/56/169372556.db2.gz HRHGZVVNOXRYFP-SCSAIBSYSA-N 0 2 162.135 1.190 50 0 ADAALN O=C1CCOc2cc(O)c(F)cc21 98095481 169374979 /nfs/dbraw/zinc/37/49/79/169374979.db2.gz KCZDEYYVIJOTEC-UHFFFAOYSA-N 0 2 182.150 1.497 50 0 ADAALN O=C1CCc2c1ccc(O)c2F 225410221 169376415 /nfs/dbraw/zinc/37/64/15/169376415.db2.gz JGLNYXVRFNVKBQ-UHFFFAOYSA-N 0 2 166.151 1.660 50 0 in-vitro ADAALN O=C1C=C(O)c2ccccc2OC1 111881711 169379931 /nfs/dbraw/zinc/37/99/31/169379931.db2.gz VXHBBPNYWKGNHL-UHFFFAOYSA-N 0 2 176.171 1.221 50 0 in-vitro ADAALN Oc1csc2ccccc12 89223552 169380445 /nfs/dbraw/zinc/38/04/45/169380445.db2.gz ADHAJDDBRUOZHJ-UHFFFAOYSA-N 0 2 150.202 1.975 50 0 in-vitro ADAALN O=C1OCCC1=C(O)c1ccccc1 2835909 169391304 /nfs/dbraw/zinc/39/13/04/169391304.db2.gz RMBQKTUTSBSOPP-SECBINFHSA-N 0 2 190.198 1.432 50 0 ADAALN O=C1OCCC1=C(O)c1ccccc1 185870 169391821 /nfs/dbraw/zinc/39/18/21/169391821.db2.gz RMBQKTUTSBSOPP-VIFPVBQESA-N 0 2 190.198 1.432 50 0 ADAALN O=Cc1ccc(O)c(Cl)c1 163305 169405008 /nfs/dbraw/zinc/40/50/08/169405008.db2.gz VGSOCYWCRMXQAB-UHFFFAOYSA-N 0 2 156.568 1.858 50 0 in-vitro ADAALN NC(=O)c1ccccc1S 1603710 170998540 /nfs/dbraw/zinc/99/85/40/170998540.db2.gz RIDMSOMIFFTEJO-UHFFFAOYSA-N 0 2 153.206 1.074 50 0 ADAALN Sc1ccccc1 1867127 171003218 /nfs/dbraw/zinc/00/32/18/171003218.db2.gz RMVRSNDYEFQCLF-UHFFFAOYSA-N 0 2 110.181 1.975 50 0 endogenous,in-man ADAALN Oc1cccc(S)c1 2244168 171004927 /nfs/dbraw/zinc/00/49/27/171004927.db2.gz DOFIAZGYBIBEGI-UHFFFAOYSA-N 0 2 126.180 1.681 50 0 in-vitro ADAALN O=c1cc(-c2ccco2)[nH][nH]1 2537553 171006692 /nfs/dbraw/zinc/00/66/92/171006692.db2.gz JUGKNVFOSHLNDB-UHFFFAOYSA-N 0 2 150.137 1.375 50 0 ADAALN O=C([O-])c1ccc[nH+]c1N1CCCC1 2563883 171007582 /nfs/dbraw/zinc/00/75/82/171007582.db2.gz DTUSJCJZQJAPGD-UHFFFAOYSA-N 0 2 192.218 1.380 50 0 in-vitro ADAALN On1nnc2ccc(Cl)cc21 2570270 171007850 /nfs/dbraw/zinc/00/78/50/171007850.db2.gz TZCYLJGNWDVJRA-UHFFFAOYSA-N 0 2 169.571 1.322 50 0 in-vitro ADAALN COc1ccccc1[NH2+]CCC(=O)[O-] 3263976 171009008 /nfs/dbraw/zinc/00/90/08/171009008.db2.gz PQEUQSTVFNTQPB-UHFFFAOYSA-N 0 2 195.218 1.582 50 0 in-vitro ADAALN COc1ccc([NH2+]CCC(=O)[O-])cc1 3316913 171009093 /nfs/dbraw/zinc/00/90/93/171009093.db2.gz HLBRZWKCTRYLRH-UHFFFAOYSA-N 0 2 195.218 1.582 50 0 in-vitro ADAALN Cc1cc[nH+]c(C)c1C(=O)[O-] 4202615 171010950 /nfs/dbraw/zinc/01/09/50/171010950.db2.gz XSZKVKMGSAAAJZ-UHFFFAOYSA-N 0 2 151.165 1.397 50 0 in-vitro ADAALN O=C([O-])c1ccccc1-n1cc[nH+]c1 4262666 171011917 /nfs/dbraw/zinc/01/19/17/171011917.db2.gz JLUJWVALPVZBOU-UHFFFAOYSA-N 0 2 188.186 1.571 50 0 in-vitro ADAALN O=C([O-])c1cccc(-n2cc[nH+]c2)c1 4277343 171012296 /nfs/dbraw/zinc/01/22/96/171012296.db2.gz WXHAKCASYYCJED-UHFFFAOYSA-N 0 2 188.186 1.571 50 0 in-vitro ADAALN O=Cc1ccccc1S 6322895 171019864 /nfs/dbraw/zinc/01/98/64/171019864.db2.gz KSDMMCFWQWBVBW-UHFFFAOYSA-N 0 2 138.191 1.788 50 0 ADAALN O=c1[nH]c(-c2ccccc2)ncc1F 8672856 171022177 /nfs/dbraw/zinc/02/21/77/171022177.db2.gz BGEFHHAZUZUAPY-UHFFFAOYSA-N 0 2 190.177 1.576 50 0 ADAALN CCCc1n[nH]c(=S)o1 8731369 171022374 /nfs/dbraw/zinc/02/23/74/171022374.db2.gz JEBLNEZCHGZGNM-UHFFFAOYSA-N 0 2 144.199 1.311 50 0 in-vitro ADAALN O=C([O-])c1cccn2cc[nH+]c12 11919729 171024714 /nfs/dbraw/zinc/02/47/14/171024714.db2.gz WHOCKNWCRFHEMH-UHFFFAOYSA-N 0 2 162.148 1.033 50 0 in-vitro ADAALN O=C([O-])c1ccccc1-c1[nH]cc[nH+]1 14987585 171029175 /nfs/dbraw/zinc/02/91/75/171029175.db2.gz FUEMPHNPKCZCQE-UHFFFAOYSA-N 0 2 188.186 1.775 50 0 in-vitro ADAALN O=C([O-])c1cccc(-c2c[nH]c[nH+]2)c1 16124557 171030195 /nfs/dbraw/zinc/03/01/95/171030195.db2.gz BHMXPHTWXBSXAP-UHFFFAOYSA-N 0 2 188.186 1.775 50 0 ADAALN O=C([O-])c1ccn2cc[nH+]c2c1 16124295 171030395 /nfs/dbraw/zinc/03/03/95/171030395.db2.gz TUKDVVKJZVLVTD-UHFFFAOYSA-N 0 2 162.148 1.033 50 0 in-vitro ADAALN O=C([O-])c1cccc(-c2[nH]cc[nH+]2)c1 19088025 171033540 /nfs/dbraw/zinc/03/35/40/171033540.db2.gz MNADQOFGANNAQY-UHFFFAOYSA-N 0 2 188.186 1.775 50 0 in-vitro ADAALN CCNc1ccc(C(=O)[O-])c[nH+]1 19844636 171035835 /nfs/dbraw/zinc/03/58/35/171035835.db2.gz SDLJJCXFXNLGDB-UHFFFAOYSA-N 0 2 166.180 1.212 50 0 in-vitro ADAALN COc1ccccc1S 19735100 171036241 /nfs/dbraw/zinc/03/62/41/171036241.db2.gz DSCJETUEDFKYGN-UHFFFAOYSA-N 0 2 140.207 1.984 50 0 endogenous,in-man ADAALN O=C([O-])c1ccc[nH+]c1NC1CC1 19769990 171036249 /nfs/dbraw/zinc/03/62/49/171036249.db2.gz QVDNJGOBMXAPSJ-UHFFFAOYSA-N 0 2 178.191 1.354 50 0 in-vitro ADAALN Sc1ccc2c(c1)OCCO2 20255272 171038048 /nfs/dbraw/zinc/03/80/48/171038048.db2.gz AJTXRGFHGWXIOZ-UHFFFAOYSA-N 0 2 168.217 1.747 50 0 ADAALN Sc1ccc2c(c1)CCO2 20431100 171039456 /nfs/dbraw/zinc/03/94/56/171039456.db2.gz VXUIGXVJRLQEBS-UHFFFAOYSA-N 0 2 152.218 1.910 50 0 in-vitro ADAALN O=c1[nH]cnc(O)c1-c1ccccc1 25491449 171043917 /nfs/dbraw/zinc/04/39/17/171043917.db2.gz IRGAQJPJIPBZCT-UHFFFAOYSA-N 0 2 188.186 1.555 50 0 in-vitro ADAALN O=C([O-])c1cccc2[nH+]ccn12 26894670 171045558 /nfs/dbraw/zinc/04/55/58/171045558.db2.gz IAXRYEXXAPLEGT-UHFFFAOYSA-N 0 2 162.148 1.033 50 0 in-vitro ADAALN O=C1NC(=O)[C@H](c2cccc(F)c2)O1 27864940 171046674 /nfs/dbraw/zinc/04/66/74/171046674.db2.gz YUNUZICDVVRCRV-ZETCQYMHSA-N 0 2 195.149 1.133 50 0 ADAALN O=C1NC(=O)[C@@H](c2cccc(F)c2)O1 27864948 171046837 /nfs/dbraw/zinc/04/68/37/171046837.db2.gz YUNUZICDVVRCRV-SSDOTTSWSA-N 0 2 195.149 1.133 50 0 ADAALN O=C1NC(=O)[C@H](c2ccccc2F)O1 27865600 171046915 /nfs/dbraw/zinc/04/69/15/171046915.db2.gz SOUYSLIRYPWRBZ-ZETCQYMHSA-N 0 2 195.149 1.133 50 0 ADAALN O=C1NC(=O)[C@@H](c2ccccc2F)O1 27865608 171046951 /nfs/dbraw/zinc/04/69/51/171046951.db2.gz SOUYSLIRYPWRBZ-SSDOTTSWSA-N 0 2 195.149 1.133 50 0 ADAALN O=C([O-])c1[nH+]cc2ccccc2c1O 34077869 171052832 /nfs/dbraw/zinc/05/28/32/171052832.db2.gz SDANCITUOADILO-UHFFFAOYSA-N 0 2 189.170 1.639 50 0 in-vitro ADAALN O=Cc1cccc(S)c1 34411739 171054747 /nfs/dbraw/zinc/05/47/47/171054747.db2.gz KWXVVLHKADHVRM-UHFFFAOYSA-N 0 2 138.191 1.788 50 0 in-vitro ADAALN S=c1[n-]c2c[nH+]ccc2s1 34498803 171055354 /nfs/dbraw/zinc/05/53/54/171055354.db2.gz WWMAXWYCUREYBE-UHFFFAOYSA-N 0 2 168.246 1.980 50 0 in-vitro ADAALN O=c1[nH]nc(COc2ccccc2)o1 70030758 171058810 /nfs/dbraw/zinc/05/88/10/171058810.db2.gz HUZKWELHAGTGAJ-UHFFFAOYSA-N 0 2 192.174 1.354 50 0 ADAALN O=c1[nH]c(Cl)ncc1Cl 36455854 171061350 /nfs/dbraw/zinc/06/13/50/171061350.db2.gz BFXPUIUKFVPUKI-UHFFFAOYSA-N 0 2 164.979 1.489 50 0 in-vitro ADAALN Oc1c[nH]nc1-c1ccccc1 39060401 171067910 /nfs/dbraw/zinc/06/79/10/171067910.db2.gz IVKIIXBXZOMRJS-UHFFFAOYSA-N 0 2 160.176 1.782 50 0 ADAALN O=C([O-])c1[nH+]cn2ccsc12 39058687 171071687 /nfs/dbraw/zinc/07/16/87/171071687.db2.gz XBZRHXNVJONYJT-UHFFFAOYSA-N 0 2 168.177 1.094 50 0 ADAALN NC(=O)c1cccc(S)c1 39064835 171072307 /nfs/dbraw/zinc/07/23/07/171072307.db2.gz YMJLGULXZAWKGM-UHFFFAOYSA-N 0 2 153.206 1.074 50 0 in-vitro ADAALN O=C([O-])c1[nH+]cccc1OCC1CC1 42394333 171085807 /nfs/dbraw/zinc/08/58/07/171085807.db2.gz BVTJOOAMABTPSD-UHFFFAOYSA-N 0 2 193.202 1.569 50 0 ADAALN O=C([O-])c1ccc[nH+]c1NC1CCC1 52212084 171097527 /nfs/dbraw/zinc/09/75/27/171097527.db2.gz LDHAGSRNWXQZNR-UHFFFAOYSA-N 0 2 192.218 1.744 50 0 ADAALN O=C([O-])c1ccc2c([nH+]1)NCCC2 66354408 171105288 /nfs/dbraw/zinc/10/52/88/171105288.db2.gz QNZSCAGHBLVEKF-UHFFFAOYSA-N 0 2 178.191 1.138 50 0 in-vitro ADAALN O=C1NC(=O)C(F)(F)c2ccccc21 95347536 171136182 /nfs/dbraw/zinc/13/61/82/171136182.db2.gz CNHMPGXYLZDVCT-UHFFFAOYSA-N 0 2 197.140 1.048 50 0 in-vitro ADAALN O=C([O-])c1[nH+]cccc1OC1CCC1 98175278 171142763 /nfs/dbraw/zinc/14/27/63/171142763.db2.gz NHYULAJSLCCEKV-UHFFFAOYSA-N 0 2 193.202 1.711 50 0 ADAALN Nc1ccc2c(C(=O)[O-])cccc2[nH+]1 26507198 171172182 /nfs/dbraw/zinc/17/21/82/171172182.db2.gz HSEMCEKQBCNCGC-UHFFFAOYSA-N 0 2 188.186 1.515 50 0 in-vitro ADAALN Cc1ccc(-c2nc(=O)o[nH]2)cc1F 37926749 171173642 /nfs/dbraw/zinc/17/36/42/171173642.db2.gz NXGQENXMHKYDGN-UHFFFAOYSA-N 0 2 194.165 1.890 50 0 ADAALN NC(=O)c1cccc(Cl)c1O 95775265 171185647 /nfs/dbraw/zinc/18/56/47/171185647.db2.gz SNMUYHVTHLCYQT-UHFFFAOYSA-N 0 2 171.583 1.145 50 0 ADAALN Oc1c(Cl)ccc2c[nH]nc12 230570669 171186133 /nfs/dbraw/zinc/18/61/33/171186133.db2.gz TWIPLVGFFMUBKB-UHFFFAOYSA-N 0 2 168.583 1.922 50 0 in-vitro ADAALN Oc1c(F)ccnc1Cl 238724152 171186758 /nfs/dbraw/zinc/18/67/58/171186758.db2.gz QVGIUOWWUSXAMF-UHFFFAOYSA-N 0 2 147.536 1.580 50 0 ADAALN Nc1ccc2c(C(=O)[O-])c[nH+]cc2c1 253533378 171187467 /nfs/dbraw/zinc/18/74/67/171187467.db2.gz NTJJLNFFMASFLV-UHFFFAOYSA-N 0 2 188.186 1.515 50 0 ADAALN O=C([O-])c1ccc2cccc(O)c2[nH+]1 66137 171188099 /nfs/dbraw/zinc/18/80/99/171188099.db2.gz UHBIKXOBLZWFKM-UHFFFAOYSA-N 0 2 189.170 1.639 50 0 biogenic,in-vitro ADAALN O=C([O-])c1[nH+]ccn1CC(F)(F)F 98213990 171200145 /nfs/dbraw/zinc/20/01/45/171200145.db2.gz SCDUGLKKHCJCLH-UHFFFAOYSA-N 0 2 194.112 1.144 50 0 ADAALN O=C([O-])c1[nH+]ccn1CC1CCC1 98214052 171200329 /nfs/dbraw/zinc/20/03/29/171200329.db2.gz POZHIUIZYRNOGP-UHFFFAOYSA-N 0 2 180.207 1.381 50 0 ADAALN O=C1C=NN(Cc2ccc(F)cc2)C1 161878945 344200067 /nfs/dbraw/zinc/20/00/67/344200067.db2.gz RPWHOGBRQYMQOA-UHFFFAOYSA-N 0 2 192.193 1.776 50 0 ADAALN O=Cc1ccnc(C(F)(F)F)c1O 238715840 344821137 /nfs/dbraw/zinc/82/11/37/344821137.db2.gz QAHLYCFWAHUTGM-UHFFFAOYSA-N 0 2 191.108 1.619 50 0 ADAALN C[C@@H]1CCc2[nH+]c(C(=O)[O-])cn2C1 84335390 325609519 /nfs/dbraw/zinc/60/95/19/325609519.db2.gz LCWKMFAIJGCODM-ZCFIWIBFSA-N 0 2 180.207 1.164 50 0 in-vitro ADAALN CNC(=O)c1ccc(S)cc1 38873491 325601006 /nfs/dbraw/zinc/60/10/06/325601006.db2.gz KTZGYZKFDFVATO-UHFFFAOYSA-N 0 2 167.233 1.335 50 0 ADAALN O=C([O-])c1[nH+]cc2c(F)cccn12 107339850 325620009 /nfs/dbraw/zinc/62/00/09/325620009.db2.gz LPNQUTZKLXZPPR-UHFFFAOYSA-N 0 2 180.138 1.172 50 0 ADAALN Cc1[nH+]c2ccccc2n1CC(=O)[O-] 120274 342927166 /nfs/dbraw/zinc/92/71/66/342927166.db2.gz SMGBDFGKVGSCGB-UHFFFAOYSA-N 0 2 190.202 1.429 50 0 in-vitro ADAALN Cc1cc(C)c2c(O)csc2n1 120811 342927458 /nfs/dbraw/zinc/92/74/58/342927458.db2.gz UNQPXCPQBYBKCL-UHFFFAOYSA-N 0 2 179.244 1.987 50 0 ADAALN CCc1[nH+]c(C)ccc1OCC(=O)[O-] 182201 342931293 /nfs/dbraw/zinc/93/12/93/342931293.db2.gz MTXHAAUHPXVFAW-UHFFFAOYSA-N 0 2 195.218 1.416 50 0 ADAALN Cc1cc(C)c(C(=O)[O-])c[nH+]1 331093 342933585 /nfs/dbraw/zinc/93/35/85/342933585.db2.gz DNXREYUMWKSTJU-UHFFFAOYSA-N 0 2 151.165 1.397 50 0 ADAALN Cc1cc(C=O)cc(C=O)c1O 332721 342933642 /nfs/dbraw/zinc/93/36/42/342933642.db2.gz VFXLJEVPCAPYPR-UHFFFAOYSA-N 0 2 164.160 1.326 50 0 ADAALN Cc1[nH+]cccc1C(=O)[O-] 336741 342934431 /nfs/dbraw/zinc/93/44/31/342934431.db2.gz HNTZKNJGAFJMHQ-UHFFFAOYSA-N 0 2 137.138 1.088 50 0 in-vitro ADAALN Cc1[nH+]c2cc(C(=O)[O-])ccc2n1C 376915 342935344 /nfs/dbraw/zinc/93/53/44/342935344.db2.gz YEOZQWRDUXNFTF-UHFFFAOYSA-N 0 2 190.202 1.580 50 0 in-vitro ADAALN Oc1c(F)ccc(F)c1F 389657 342935923 /nfs/dbraw/zinc/93/59/23/342935923.db2.gz QSFGUSFDWCVXNR-UHFFFAOYSA-N 0 2 148.083 1.810 50 0 in-vitro ADAALN Oc1c(F)c(F)cc(F)c1F 406984 342938776 /nfs/dbraw/zinc/93/87/76/342938776.db2.gz PBYIIRLNRCVTMQ-UHFFFAOYSA-N 0 2 166.073 1.949 50 0 in-vitro ADAALN On1nnc2ccc3ccccc3c21 482070 342939630 /nfs/dbraw/zinc/93/96/30/342939630.db2.gz HMMSTXIQFCBSTL-UHFFFAOYSA-N 0 2 185.186 1.822 50 0 ADAALN CC1=NN(C(C)C)C(=O)C1 520947 342940718 /nfs/dbraw/zinc/94/07/18/342940718.db2.gz IJVWPGWWDFXPOO-UHFFFAOYSA-N 0 2 140.186 1.003 50 0 ADAALN Cc1ccn2cc(C(=O)[O-])[nH+]c2c1 780192 342941103 /nfs/dbraw/zinc/94/11/03/342941103.db2.gz GWOWWQVYWZHBRI-UHFFFAOYSA-N 0 2 176.175 1.341 50 0 in-vitro ADAALN Cc1[nH]c2ccc(C(=O)[O-])cc2[nH+]1 873422 342941610 /nfs/dbraw/zinc/94/16/10/342941610.db2.gz GZHWABCBKGMLIE-UHFFFAOYSA-N 0 2 176.175 1.570 50 0 in-vitro ADAALN Cc1ccc([NH2+]CC(=O)[O-])cc1 1682041 342957975 /nfs/dbraw/zinc/95/79/75/342957975.db2.gz CTFOHWIEFNJZHC-UHFFFAOYSA-N 0 2 165.192 1.492 50 0 in-vitro ADAALN Cc1ccc[nH+]c1C(=O)[O-] 1701247 342960388 /nfs/dbraw/zinc/96/03/88/342960388.db2.gz LMHIBYREWJHKNZ-UHFFFAOYSA-N 0 2 137.138 1.088 50 0 in-vitro ADAALN CC(C)Nc1[nH+]cccc1C(=O)[O-] 2527299 342974186 /nfs/dbraw/zinc/97/41/86/342974186.db2.gz JCVLLXCQDAXHGN-UHFFFAOYSA-N 0 2 180.207 1.600 50 0 in-vitro ADAALN Cc1cccc2[nH+]c(C(=O)[O-])cn12 2549454 342976120 /nfs/dbraw/zinc/97/61/20/342976120.db2.gz ITABKLPNHAGZEG-UHFFFAOYSA-N 0 2 176.175 1.341 50 0 in-vitro ADAALN Cc1ccc([NH2+][C@@H](C)C(=O)[O-])cc1 2578520 342978445 /nfs/dbraw/zinc/97/84/45/342978445.db2.gz KZUIVFOYFVOBAR-QMMMGPOBSA-N 0 2 179.219 1.880 50 0 ADAALN Cc1cc[nH+]cc1C(=O)[O-] 2582042 342978750 /nfs/dbraw/zinc/97/87/50/342978750.db2.gz ZKUZSTXNVMIDCY-UHFFFAOYSA-N 0 2 137.138 1.088 50 0 in-vitro ADAALN CCCCc1n[nH]c(=S)o1 2691339 342979722 /nfs/dbraw/zinc/97/97/22/342979722.db2.gz HPDKGOQMXJNIDB-UHFFFAOYSA-N 0 2 158.226 1.701 50 0 ADAALN CC1=NN(CC(C)C)C(=O)C1 3888183 342986044 /nfs/dbraw/zinc/98/60/44/342986044.db2.gz SPYCGKAMZPRMPT-UHFFFAOYSA-N 0 2 154.213 1.251 50 0 in-vitro ADAALN CCCCN1N=C(C)CC1=O 4204334 342988536 /nfs/dbraw/zinc/98/85/36/342988536.db2.gz URLKJZYEIINRBY-UHFFFAOYSA-N 0 2 154.213 1.395 50 0 in-vitro ADAALN Cc1ccc([NH2+][C@H](C)C(=O)[O-])cc1 4244966 342989888 /nfs/dbraw/zinc/98/98/88/342989888.db2.gz KZUIVFOYFVOBAR-MRVPVSSYSA-N 0 2 179.219 1.880 50 0 ADAALN Cc1[nH][nH]c(=O)c1Br 4878318 342996496 /nfs/dbraw/zinc/99/64/96/342996496.db2.gz JFEULJIQSHXRQK-UHFFFAOYSA-N 0 2 177.001 1.186 50 0 ADAALN Cc1c(O)c2cccnc2[nH]c1=O 5490256 343003445 /nfs/dbraw/zinc/00/34/45/343003445.db2.gz MSZORXWCDBZNTM-UHFFFAOYSA-N 0 2 176.175 1.349 50 0 ADAALN Cc1ccc(-c2cc(=O)n(C)[nH]2)cc1 5682742 343006660 /nfs/dbraw/zinc/00/66/60/343006660.db2.gz ZWBRYKKWRCXNTF-UHFFFAOYSA-N 0 2 188.230 1.561 50 0 ADAALN Cc1ccc2[nH]c(=O)cc(O)c2c1 9514259 343021564 /nfs/dbraw/zinc/02/15/64/343021564.db2.gz OXSZQTDCCMODLE-UHFFFAOYSA-N 0 2 175.187 1.954 50 0 biogenic,in-vitro ADAALN Cc1cc2nc(C)c(Cl)c(=O)n2[nH]1 9260972 343021763 /nfs/dbraw/zinc/02/17/63/343021763.db2.gz IDIBGHAYQCWPEI-UHFFFAOYSA-N 0 2 197.625 1.705 50 0 ADAALN Cc1[nH]c2ccc(CC(=O)[O-])cc2[nH+]1 11567755 343022621 /nfs/dbraw/zinc/02/26/21/343022621.db2.gz KFTOKXRMVWZJHK-UHFFFAOYSA-N 0 2 190.202 1.498 50 0 in-vitro ADAALN Cc1[nH]c2cc(CC(=O)[O-])ccc2[nH+]1 11567755 343022622 /nfs/dbraw/zinc/02/26/22/343022622.db2.gz KFTOKXRMVWZJHK-UHFFFAOYSA-N 0 2 190.202 1.498 50 0 in-vitro ADAALN CC1=NN(Cc2ccccc2)C(=O)C1 12341803 343028637 /nfs/dbraw/zinc/02/86/37/343028637.db2.gz MEDQPHZEAUFCTK-UHFFFAOYSA-N 0 2 188.230 1.795 50 0 in-vitro ADAALN Cc1cc2[nH]c[nH+]c2cc1C(=O)[O-] 12359105 343029265 /nfs/dbraw/zinc/02/92/65/343029265.db2.gz ZHZZGQXASQPFLC-UHFFFAOYSA-N 0 2 176.175 1.570 50 0 ADAALN Cc1ccc(C(=O)[O-])[nH+]c1C 15121066 343041850 /nfs/dbraw/zinc/04/18/50/343041850.db2.gz QEFFZWNEMCFCAN-UHFFFAOYSA-N 0 2 151.165 1.397 50 0 in-vitro ADAALN Cc1nnc(-c2ccccc2)[nH]c1=O 15986903 343043199 /nfs/dbraw/zinc/04/31/99/343043199.db2.gz GQOHHBLOVGBIIF-UHFFFAOYSA-N 0 2 187.202 1.553 50 0 ADAALN Cc1[nH]c2c(C(=O)[O-])cccc2[nH+]1 16677909 343044106 /nfs/dbraw/zinc/04/41/06/343044106.db2.gz LVUZVFVJPPDROZ-UHFFFAOYSA-N 0 2 176.175 1.570 50 0 in-vitro ADAALN Cc1[nH]c2cccc(C(=O)[O-])c2[nH+]1 16677909 343044109 /nfs/dbraw/zinc/04/41/09/343044109.db2.gz LVUZVFVJPPDROZ-UHFFFAOYSA-N 0 2 176.175 1.570 50 0 in-vitro ADAALN CCc1c(C)nc2cc(C)[nH]n2c1=O 18122013 343048002 /nfs/dbraw/zinc/04/80/02/343048002.db2.gz UUVXGABIGFIKPN-UHFFFAOYSA-N 0 2 191.234 1.202 50 0 ADAALN CCCCCSc1nncc(=O)[nH]1 18202926 343048509 /nfs/dbraw/zinc/04/85/09/343048509.db2.gz XLCUECVXYSQBHK-UHFFFAOYSA-N 0 2 199.279 1.860 50 0 ADAALN Cc1cccn2c(CC(=O)[O-])c[nH+]c12 19091407 343050248 /nfs/dbraw/zinc/05/02/48/343050248.db2.gz UKRFQPYIYWEQKG-UHFFFAOYSA-N 0 2 190.202 1.270 50 0 ADAALN CC(C)[C@H](C(=O)[O-])n1cc[nH+]c1 19409960 343054320 /nfs/dbraw/zinc/05/43/20/343054320.db2.gz GXCYGUNYRIGUQX-SSDOTTSWSA-N 0 2 168.196 1.165 50 0 in-vitro ADAALN CC(C)[C@@H](C(=O)[O-])n1cc[nH+]c1 19409958 343054513 /nfs/dbraw/zinc/05/45/13/343054513.db2.gz GXCYGUNYRIGUQX-ZETCQYMHSA-N 0 2 168.196 1.165 50 0 in-vitro ADAALN Cc1ccc(C(=O)[O-])c(C)[nH+]1 19414043 343054558 /nfs/dbraw/zinc/05/45/58/343054558.db2.gz LZKZDAMNFOVXBN-UHFFFAOYSA-N 0 2 151.165 1.397 50 0 in-vitro ADAALN CC1=C(C(=O)[O-])SC2=[NH+]CCCN21 19735622 343059629 /nfs/dbraw/zinc/05/96/29/343059629.db2.gz HMXNJNSDKDLPHU-UHFFFAOYSA-N 0 2 198.247 1.111 50 0 in-vitro ADAALN CCc1[nH]c2ccc(C(=O)[O-])cc2[nH+]1 19772709 343060213 /nfs/dbraw/zinc/06/02/13/343060213.db2.gz GECPBJINOLYRJI-UHFFFAOYSA-N 0 2 190.202 1.824 50 0 ADAALN Cc1cccn2cc(CC(=O)[O-])[nH+]c12 19831691 343061267 /nfs/dbraw/zinc/06/12/67/343061267.db2.gz YCTZVTJSUDRKGV-UHFFFAOYSA-N 0 2 190.202 1.270 50 0 in-vitro ADAALN Cc1ccc2[nH+]c(CC(=O)[O-])cn2c1 19831688 343061606 /nfs/dbraw/zinc/06/16/06/343061606.db2.gz VJWNDCBXQRHYCF-UHFFFAOYSA-N 0 2 190.202 1.270 50 0 ADAALN CC[C@H](C)Nc1[nH+]cccc1C(=O)[O-] 19844605 343061843 /nfs/dbraw/zinc/06/18/43/343061843.db2.gz JOLIDJBLKCREBS-ZETCQYMHSA-N 0 2 194.234 1.990 50 0 ADAALN CNC(=O)C=C(O)c1ccccc1 20328884 343071937 /nfs/dbraw/zinc/07/19/37/343071937.db2.gz SPZJJGMSAFGCHX-UHFFFAOYSA-N 0 2 177.203 1.005 50 0 in-vitro ADAALN CCC(=O)C=C(O)c1cccnc1 20375720 343072301 /nfs/dbraw/zinc/07/23/01/343072301.db2.gz LKKOIDNJVDVBEB-UHFFFAOYSA-N 0 2 177.203 1.634 50 0 in-vitro ADAALN CN1C(=O)Cc2cc(S)ccc21 20431250 343073506 /nfs/dbraw/zinc/07/35/06/343073506.db2.gz CXBXRVCKKDCFGH-UHFFFAOYSA-N 0 2 179.244 1.494 50 0 in-vitro ADAALN CCC(=O)C(C)=C(O)c1cnn(C)c1 26545770 343089833 /nfs/dbraw/zinc/08/98/33/343089833.db2.gz GTXSPANQKVWLQC-SSDOTTSWSA-N 0 2 194.234 1.218 50 0 ADAALN CCC(=O)C(C)=C(O)c1cnn(C)c1 26545774 343090022 /nfs/dbraw/zinc/09/00/22/343090022.db2.gz GTXSPANQKVWLQC-ZETCQYMHSA-N 0 2 194.234 1.218 50 0 ADAALN CC1=NN(C2CCCCC2)C(=O)C1 28887147 343092400 /nfs/dbraw/zinc/09/24/00/343092400.db2.gz CLCIJTSYLYHCAX-UHFFFAOYSA-N 0 2 180.251 1.927 50 0 in-vitro ADAALN Cc1c(O)c(C=O)cc(C=O)c1O 30677896 343092877 /nfs/dbraw/zinc/09/28/77/343092877.db2.gz PBDGBKWOAPXYHT-UHFFFAOYSA-N 0 2 180.159 1.031 50 0 in-vitro ADAALN Cc1cn2cccc(C(=O)[O-])c2[nH+]1 31974014 343094878 /nfs/dbraw/zinc/09/48/78/343094878.db2.gz ADVZTFKLJNMYJE-UHFFFAOYSA-N 0 2 176.175 1.341 50 0 in-vitro ADAALN CC(C)c1[nH]cc(C(=O)[O-])[nH+]1 33504470 343105098 /nfs/dbraw/zinc/10/50/98/343105098.db2.gz NSDNJRNFDRCNFL-UHFFFAOYSA-N 0 2 154.169 1.231 50 0 in-vitro ADAALN Cc1nc(Cl)c(F)c(=O)[nH]1 34136011 343111684 /nfs/dbraw/zinc/11/16/84/343111684.db2.gz QFCQSVPKPHYVRD-UHFFFAOYSA-N 0 2 162.551 1.283 50 0 ADAALN CCc1c[nH+]c(C)c(C(=O)[O-])c1 34462433 343119770 /nfs/dbraw/zinc/11/97/70/343119770.db2.gz CZBCQYYGNHJFTH-UHFFFAOYSA-N 0 2 165.192 1.651 50 0 in-vitro ADAALN Cc1c[nH+]c(C(=O)[O-])c(C)c1 34552834 343121880 /nfs/dbraw/zinc/12/18/80/343121880.db2.gz CRQQOEOERUUJFO-UHFFFAOYSA-N 0 2 151.165 1.397 50 0 ADAALN Cc1ccccc1-c1nc(=O)o[nH]1 37926750 343182242 /nfs/dbraw/zinc/18/22/42/343182242.db2.gz WOYMSODURNSSRP-UHFFFAOYSA-N 0 2 176.175 1.751 50 0 in-vitro ADAALN O=C1C=C(OCc2ccccc2)CO1 38220793 343185978 /nfs/dbraw/zinc/18/59/78/343185978.db2.gz JJWGUVWMEZRBGF-UHFFFAOYSA-N 0 2 190.198 1.644 50 0 ADAALN Cc1ccc(C)c(C(=O)[O-])[nH+]1 39057555 343194806 /nfs/dbraw/zinc/19/48/06/343194806.db2.gz DGPLAIQJEYPASJ-UHFFFAOYSA-N 0 2 151.165 1.397 50 0 in-vitro ADAALN Cc1cc(C(=O)[O-])c[nH+]c1C 39066092 343195884 /nfs/dbraw/zinc/19/58/84/343195884.db2.gz OTLMJDZYTWGGGP-UHFFFAOYSA-N 0 2 151.165 1.397 50 0 in-vitro ADAALN Cc1cncc(S)c1 39116632 343201955 /nfs/dbraw/zinc/20/19/55/343201955.db2.gz NTYHFXOCIUBEJO-UHFFFAOYSA-N 0 2 125.196 1.679 50 0 ADAALN CC(C)(C)c1cc(=O)[nH]o1 39616792 343213372 /nfs/dbraw/zinc/21/33/72/343213372.db2.gz NZLCEIYRRDWTEV-UHFFFAOYSA-N 0 2 141.170 1.265 50 0 ADAALN CC(C)c1cc(=O)[nH]o1 39616791 343213402 /nfs/dbraw/zinc/21/34/02/343213402.db2.gz WKKVFNUVMXLZDZ-UHFFFAOYSA-N 0 2 127.143 1.504 50 0 ADAALN CC(C)Oc1ccc[nH+]c1C(=O)[O-] 42393856 343241449 /nfs/dbraw/zinc/24/14/49/343241449.db2.gz VEQBWSXCALLBKF-UHFFFAOYSA-N 0 2 181.191 1.567 50 0 in-vitro ADAALN Cc1[nH+]c2ccc(C(=O)[O-])cc2n1C 42784240 343249806 /nfs/dbraw/zinc/24/98/06/343249806.db2.gz PAHCNWPMLGFQKJ-UHFFFAOYSA-N 0 2 190.202 1.580 50 0 in-vitro ADAALN Cc1cc(C(=O)[O-])cc2[nH+]c[nH]c12 45238449 343272168 /nfs/dbraw/zinc/27/21/68/343272168.db2.gz RZYFGKCQFAWNIE-UHFFFAOYSA-N 0 2 176.175 1.570 50 0 ADAALN CCN1N=C(C(C)=O)C(=O)C1C 51971885 343297160 /nfs/dbraw/zinc/29/71/60/343297160.db2.gz WCHCXHRUMICFTE-UHFFFAOYSA-N 0 2 168.196 1.120 50 0 ADAALN CCc1ccc[nH+]c1C(=O)[O-] 59425115 343344787 /nfs/dbraw/zinc/34/47/87/343344787.db2.gz INTNEELQXPKMNM-UHFFFAOYSA-N 0 2 151.165 1.342 50 0 in-vitro ADAALN Cc1cc2[nH+]c(C(=O)[O-])cn2c(C)n1 75580084 343577919 /nfs/dbraw/zinc/57/79/19/343577919.db2.gz DYZRHXJOFPTLNO-UHFFFAOYSA-N 0 2 191.190 1.044 50 0 ADAALN CC(C)n1cc[nH+]c1C(=O)[O-] 75852101 343578794 /nfs/dbraw/zinc/57/87/94/343578794.db2.gz RZFBZKBGPJXOTM-UHFFFAOYSA-N 0 2 154.169 1.162 50 0 ADAALN Cc1cn2c([nH+]1)[C@@H](C(=O)[O-])CCC2 76603906 343580008 /nfs/dbraw/zinc/58/00/08/343580008.db2.gz OUZMUVJBAOOROO-ZETCQYMHSA-N 0 2 180.207 1.154 50 0 ADAALN Cc1cn2c([nH+]1)[C@H](C(=O)[O-])CCC2 76603903 343580211 /nfs/dbraw/zinc/58/02/11/343580211.db2.gz OUZMUVJBAOOROO-SSDOTTSWSA-N 0 2 180.207 1.154 50 0 ADAALN Cc1c(C(=O)[O-])sc2c[nH+]cn12 78210704 343582422 /nfs/dbraw/zinc/58/24/22/343582422.db2.gz VLVKVDNTRNHKAS-UHFFFAOYSA-N 0 2 182.204 1.402 50 0 ADAALN Cc1cc(CC(=O)[O-])cc(C)[nH+]1 82851248 343613866 /nfs/dbraw/zinc/61/38/66/343613866.db2.gz UDZSKYLTWZYMSX-UHFFFAOYSA-N 0 2 165.192 1.326 50 0 ADAALN C[C@H](C(=O)[O-])c1cn2ccccc2[nH+]1 82885989 343615318 /nfs/dbraw/zinc/61/53/18/343615318.db2.gz SBLIWECNVKRHET-ZETCQYMHSA-N 0 2 190.202 1.522 50 0 ADAALN Cc1c[nH+]ccc1/C=C/C(=O)[O-] 83822785 343624712 /nfs/dbraw/zinc/62/47/12/343624712.db2.gz QGRZITAZKXBYKI-NSCUHMNNSA-N 0 2 163.176 1.488 50 0 ADAALN CC1=NN(C(C)C)C(C)C1=O 83893160 343627374 /nfs/dbraw/zinc/62/73/74/343627374.db2.gz CRVAVBZCFKLSNJ-UHFFFAOYSA-N 0 2 154.213 1.786 50 0 ADAALN CC(C)Oc1cc[nH+]cc1C(=O)[O-] 88109073 343667914 /nfs/dbraw/zinc/66/79/14/343667914.db2.gz QJBSBDXRVMQICX-UHFFFAOYSA-N 0 2 181.191 1.567 50 0 ADAALN Cc1ccc2[nH+]c(C(=O)[O-])c(C)n2c1 91297014 343676911 /nfs/dbraw/zinc/67/69/11/343676911.db2.gz FCAKFFOHEXKACL-UHFFFAOYSA-N 0 2 190.202 1.649 50 0 in-vitro ADAALN Cc1c[nH+]c(C(=O)[O-])cc1C 95761022 343687407 /nfs/dbraw/zinc/68/74/07/343687407.db2.gz BWRKTZNPOWQFRQ-UHFFFAOYSA-N 0 2 151.165 1.397 50 0 ADAALN CCc1ccc(C(=O)[O-])c(C)[nH+]1 95829323 343688095 /nfs/dbraw/zinc/68/80/95/343688095.db2.gz DMYKCTLRXVBYJP-UHFFFAOYSA-N 0 2 165.192 1.651 50 0 in-vitro ADAALN Cc1cc2cc(C(=O)[O-])[nH]c2c[nH+]1 95919915 343689612 /nfs/dbraw/zinc/68/96/12/343689612.db2.gz NBCQHRXBLPIFNR-UHFFFAOYSA-N 0 2 176.175 1.570 50 0 in-vitro ADAALN Cc1cn2cc(C(=O)[O-])ccc2[nH+]1 97840700 343703586 /nfs/dbraw/zinc/70/35/86/343703586.db2.gz NBYAZKTYJOAYDZ-UHFFFAOYSA-N 0 2 176.175 1.341 50 0 in-vitro ADAALN Cc1ccc2[nH+]cn(CC(=O)[O-])c2c1 98209794 343707136 /nfs/dbraw/zinc/70/71/36/343707136.db2.gz WHDLPRXNUHRDFX-UHFFFAOYSA-N 0 2 190.202 1.429 50 0 in-vitro ADAALN CC1=NN(c2ccccn2)C(=O)C1 100139155 343711764 /nfs/dbraw/zinc/71/17/64/343711764.db2.gz UYJSZZFTYQECBI-UHFFFAOYSA-N 0 2 175.191 1.281 50 0 ADAALN Cc1cc(=O)n(-c2ccccn2)[nH]1 100139155 343711766 /nfs/dbraw/zinc/71/17/66/343711766.db2.gz UYJSZZFTYQECBI-UHFFFAOYSA-N 0 2 175.191 1.281 50 0 ADAALN CC1=NN(Cc2ccccc2)C(=O)C1 100242126 343713555 /nfs/dbraw/zinc/71/35/55/343713555.db2.gz FQSMUDOPPUNPDW-UHFFFAOYSA-N 0 2 188.230 1.945 50 0 ADAALN CC1=NN(C(C)(C)C)C(=O)C1 100251218 343714225 /nfs/dbraw/zinc/71/42/25/343714225.db2.gz VMHVYIKYDXQZGR-UHFFFAOYSA-N 0 2 154.213 1.393 50 0 in-vitro ADAALN Cc1cc(=O)n2[nH]c(C)cc2n1 100314541 343715457 /nfs/dbraw/zinc/71/54/57/343715457.db2.gz TYMREJTVWXQVHG-UHFFFAOYSA-N 0 2 163.180 1.052 50 0 ADAALN COc1ccccc1C(O)=CC(C)=O 100348545 343715677 /nfs/dbraw/zinc/71/56/77/343715677.db2.gz PJLODCSPQGTOTJ-UHFFFAOYSA-N 0 2 192.214 1.857 50 0 in-vitro ADAALN CC1=NN(C(C)(C)C)C(=O)C1 100618056 343718966 /nfs/dbraw/zinc/71/89/66/343718966.db2.gz NNJLDGRQJJCNAA-UHFFFAOYSA-N 0 2 154.213 1.652 50 0 ADAALN CCc1c(C)nc2cc(C)[nH]n2c1=O 100642348 343719241 /nfs/dbraw/zinc/71/92/41/343719241.db2.gz IJSTVXZSKHWPMA-UHFFFAOYSA-N 0 2 191.234 1.614 50 0 ADAALN Cc1cc2nc(C)c(C)c(=O)n2[nH]1 100921616 343721150 /nfs/dbraw/zinc/72/11/50/343721150.db2.gz VXBNFHDLAYFRHA-UHFFFAOYSA-N 0 2 177.207 1.360 50 0 ADAALN CCC(=O)c1c(O)cc(C)oc1=O 100953939 343721304 /nfs/dbraw/zinc/72/13/04/343721304.db2.gz FAWZRQXZYFUEKB-UHFFFAOYSA-N 0 2 182.175 1.247 50 0 ADAALN CNC(=O)C=C(O)c1ccccc1 101007491 343721601 /nfs/dbraw/zinc/72/16/01/343721601.db2.gz FWELDKUNEDSJRL-VQHVLOKHSA-N 0 2 177.203 1.332 50 0 ADAALN Cc1cc2nc(C)c(Cl)c(=O)n2[nH]1 101572313 343724034 /nfs/dbraw/zinc/72/40/34/343724034.db2.gz BMSSCVQLGKAMRH-UHFFFAOYSA-N 0 2 197.625 1.293 50 0 ADAALN CCc1cc(=O)n2[nH]c(C)cc2n1 102595314 343726271 /nfs/dbraw/zinc/72/62/71/343726271.db2.gz MALCPFNFBQYJIQ-UHFFFAOYSA-N 0 2 177.207 1.306 50 0 ADAALN Cc1cc2nc3c(c(=O)n2[nH]1)CCC3 102802569 343726322 /nfs/dbraw/zinc/72/63/22/343726322.db2.gz ZNLAHULGNSITJZ-UHFFFAOYSA-N 0 2 189.218 1.232 50 0 ADAALN CN1N=C(c2ccccc2F)CC1=O 104522154 343732572 /nfs/dbraw/zinc/73/25/72/343732572.db2.gz VSHYJUQMZDFLEE-UHFFFAOYSA-N 0 2 192.193 1.392 50 0 ADAALN Cn1[nH]c(-c2ccccc2F)cc1=O 104522154 343732574 /nfs/dbraw/zinc/73/25/74/343732574.db2.gz VSHYJUQMZDFLEE-UHFFFAOYSA-N 0 2 192.193 1.392 50 0 ADAALN Cc1csc(Nc2ncccn2)n1 114854503 343764902 /nfs/dbraw/zinc/76/49/02/343764902.db2.gz WWLBRNDSESTXEA-UHFFFAOYSA-N 0 2 192.247 1.985 50 0 ADAALN CN(C)C(=O)c1cccc(S)c1 147474046 344044370 /nfs/dbraw/zinc/04/43/70/344044370.db2.gz RYOIXDSPWWGLIW-UHFFFAOYSA-N 0 2 181.260 1.677 50 0 ADAALN Cc1ccc(C(=O)[O-])c(C2CC2)[nH+]1 166645200 344286305 /nfs/dbraw/zinc/28/63/05/344286305.db2.gz BFGQMHNOBZWPQZ-UHFFFAOYSA-N 0 2 177.203 1.966 50 0 ADAALN O=c1[nH]c(C(F)(F)F)cc(O)c1F 169064255 344343487 /nfs/dbraw/zinc/34/34/87/344343487.db2.gz REYZQQUOECVQSY-UHFFFAOYSA-N 0 2 197.087 1.651 50 0 ADAALN CCCCOC(=O)c1nc[nH]c1C=O 222894550 344455178 /nfs/dbraw/zinc/45/51/78/344455178.db2.gz INPDRFQWCFSDSM-UHFFFAOYSA-N 0 2 196.206 1.179 50 0 ADAALN CCCCOC(=O)c1[nH]cnc1C=O 222894550 344455181 /nfs/dbraw/zinc/45/51/81/344455181.db2.gz INPDRFQWCFSDSM-UHFFFAOYSA-N 0 2 196.206 1.179 50 0 ADAALN CC1=NN(C2CC2)C(=O)C1 238495580 344809441 /nfs/dbraw/zinc/80/94/41/344809441.db2.gz BQYNFDQBNFRKMD-UHFFFAOYSA-N 0 2 138.170 1.232 50 0 ADAALN O=c1cc(F)[nH]c(C(F)(F)F)c1 238699904 344820191 /nfs/dbraw/zinc/82/01/91/344820191.db2.gz UJCUTUPLSYALPK-UHFFFAOYSA-N 0 2 181.088 1.945 50 0 ADAALN Oc1c(C(F)(F)F)ccnc1F 238724764 344822080 /nfs/dbraw/zinc/82/20/80/344822080.db2.gz KSRZJYRAPJWIIX-UHFFFAOYSA-N 0 2 181.088 1.945 50 0 ADAALN Oc1c(F)ccnc1C(F)(F)F 238724124 344822164 /nfs/dbraw/zinc/82/21/64/344822164.db2.gz KOQVCKBMMIHYAS-UHFFFAOYSA-N 0 2 181.088 1.945 50 0 ADAALN Cc1cc(=O)n2[nH]cc(C)c2n1 253533696 344934756 /nfs/dbraw/zinc/93/47/56/344934756.db2.gz UAUPDJWLURLRCK-UHFFFAOYSA-N 0 2 163.180 1.052 50 0 ADAALN Cc1cc(=O)n2ncc(C)c2[nH]1 253533696 344934755 /nfs/dbraw/zinc/93/47/55/344934755.db2.gz UAUPDJWLURLRCK-UHFFFAOYSA-N 0 2 163.180 1.052 50 0 ADAALN Fc1ccccc1Nc1nnco1 307581123 346126707 /nfs/dbraw/zinc/12/67/07/346126707.db2.gz BVBCPRMLCJGGFV-UHFFFAOYSA-N 0 2 179.154 1.952 50 0 ADAALN O=[S@]([O-])c1cccc(Cl)[nH+]1 585672444 346760714 /nfs/dbraw/zinc/76/07/14/346760714.db2.gz CACFPGIJUYEXRM-UHFFFAOYSA-N 0 2 177.612 1.316 50 0 ADAALN CC(C)c1c[nH+]c2n1C[C@H](C(=O)[O-])C2 601012629 346918714 /nfs/dbraw/zinc/91/87/14/346918714.db2.gz UFHDAFBTRZDFBR-SSDOTTSWSA-N 0 2 194.234 1.263 50 0 ADAALN CC(C)c1c[nH+]c2n1C[C@@H](C(=O)[O-])C2 601012630 346918832 /nfs/dbraw/zinc/91/88/32/346918832.db2.gz UFHDAFBTRZDFBR-ZETCQYMHSA-N 0 2 194.234 1.263 50 0 ADAALN O=Cc1ccc(O)c(C=O)c1 163443 351272535 /nfs/dbraw/zinc/27/25/35/351272535.db2.gz FEUATHOQKVGPEK-UHFFFAOYSA-N 0 2 150.133 1.017 50 0 in-vitro ADAALN O=C1C=NN(c2ccccc2)C1 270752 351274572 /nfs/dbraw/zinc/27/45/72/351274572.db2.gz PAIIFXHEHLRVNC-UHFFFAOYSA-N 0 2 160.176 1.578 50 0 in-vitro ADAALN Oc1cnn(-c2ccccc2)c1 270752 351274574 /nfs/dbraw/zinc/27/45/74/351274574.db2.gz PAIIFXHEHLRVNC-UHFFFAOYSA-N 0 2 160.176 1.578 50 0 in-vitro ADAALN Oc1cc(F)cc(F)c1F 389682 351277732 /nfs/dbraw/zinc/27/77/32/351277732.db2.gz JNZQXSIWHRRMNO-UHFFFAOYSA-N 0 2 148.083 1.810 50 0 ADAALN Oc1cc(F)cnc1Cl 2384091 351306359 /nfs/dbraw/zinc/30/63/59/351306359.db2.gz QGIBCEFTNKAIAZ-UHFFFAOYSA-N 0 2 147.536 1.580 50 0 in-vitro ADAALN S=C1N=NC(Cc2ccccc2)O1 2379869 351306580 /nfs/dbraw/zinc/30/65/80/351306580.db2.gz ARGIBMBTIISQNH-UHFFFAOYSA-N 0 2 192.243 1.949 50 0 in-vivo ADAALN S=c1[nH]nc(Cc2ccccc2)o1 2379869 351306584 /nfs/dbraw/zinc/30/65/84/351306584.db2.gz ARGIBMBTIISQNH-UHFFFAOYSA-N 0 2 192.243 1.949 50 0 in-vivo ADAALN OCc1ccc(S)cc1 2390228 351307342 /nfs/dbraw/zinc/30/73/42/351307342.db2.gz XBKHQENGCLDART-UHFFFAOYSA-N 0 2 140.207 1.468 50 0 in-vitro ADAALN O=Cc1ccc(O)cc1Cl 2510171 351308188 /nfs/dbraw/zinc/30/81/88/351308188.db2.gz ZMOMCILMBYEGLD-UHFFFAOYSA-N 0 2 156.568 1.858 50 0 ADAALN O=Cc1cc(F)cc(Cl)c1O 2525788 351309574 /nfs/dbraw/zinc/30/95/74/351309574.db2.gz VHXIEGGPMOEWNK-UHFFFAOYSA-N 0 2 174.558 1.997 50 0 in-vitro ADAALN O=Cc1ccc(O)c(F)c1 2566026 351312420 /nfs/dbraw/zinc/31/24/20/351312420.db2.gz QSBHJTCAPWOIIE-UHFFFAOYSA-N 0 2 140.113 1.344 50 0 in-vitro ADAALN O=Nc1ccc(O)c(N=O)c1O 4403025 351329069 /nfs/dbraw/zinc/32/90/69/351329069.db2.gz IBZJGOGLCABLDJ-UHFFFAOYSA-N 0 2 168.108 1.894 50 0 ADAALN O=c1cc(Cl)nc(Cl)[nH]1 5286127 351341612 /nfs/dbraw/zinc/34/16/12/351341612.db2.gz PVXOAKRQJOOIQX-UHFFFAOYSA-N 0 2 164.979 1.077 50 0 in-vitro ADAALN S=c1[nH][nH]c(=S)s1 5425387 351343337 /nfs/dbraw/zinc/34/33/37/351343337.db2.gz BIGYLAKFCGVRAN-UHFFFAOYSA-N 0 2 150.253 1.116 50 0 in-vitro ADAALN O=c1nc(-c2ccccc2)[nH]o1 5934504 351348481 /nfs/dbraw/zinc/34/84/81/351348481.db2.gz LMBDRBXGTCUBIH-UHFFFAOYSA-N 0 2 162.148 1.442 50 0 in-vitro ADAALN O=c1ccoc2cc(O)ccc12 6093697 351349785 /nfs/dbraw/zinc/34/97/85/351349785.db2.gz WVJCRTSTRGRJJT-UHFFFAOYSA-N 0 2 162.144 1.499 50 0 in-vitro ADAALN O=c1ccoc2cc(O)cc(O)c12 6119185 351350145 /nfs/dbraw/zinc/35/01/45/351350145.db2.gz NYCXYKOXLNBYID-UHFFFAOYSA-N 0 2 178.143 1.204 50 0 endogenous,in-man ADAALN O=c1cc(O)[nH]c2ccc(F)cc12 6666846 351353611 /nfs/dbraw/zinc/35/36/11/351353611.db2.gz ZFBAAIYKVIMWHY-UHFFFAOYSA-N 0 2 179.150 1.785 50 0 ADAALN O=C1CC(=O)c2cc(F)ccc2N1 6666846 351353614 /nfs/dbraw/zinc/35/36/14/351353614.db2.gz ZFBAAIYKVIMWHY-UHFFFAOYSA-N 0 2 179.150 1.785 50 0 ADAALN O=c1cc(Cl)s[nH]1 9226750 351358838 /nfs/dbraw/zinc/35/88/38/351358838.db2.gz XFIPRDRBFGJGIZ-UHFFFAOYSA-N 0 2 135.575 1.502 50 0 in-vitro ADAALN O=Cc1ccc(O)cc1F 12359165 351364043 /nfs/dbraw/zinc/36/40/43/351364043.db2.gz ONRPXRPUBXXCCM-UHFFFAOYSA-N 0 2 140.113 1.344 50 0 in-vitro ADAALN O=c1nc(-c2ccc(F)cc2)[nH]o1 13534238 351369637 /nfs/dbraw/zinc/36/96/37/351369637.db2.gz ZBECIGMDRLTGJI-UHFFFAOYSA-N 0 2 180.138 1.581 50 0 ADAALN CCOc1cc[nH+]cc1C(=O)[O-] 14507819 351373374 /nfs/dbraw/zinc/37/33/74/351373374.db2.gz AJROXNAIZAXDDR-UHFFFAOYSA-N 0 2 167.164 1.179 50 0 ADAALN O=Cc1cc(Cl)nc(Cl)c1O 14982620 351376273 /nfs/dbraw/zinc/37/62/73/351376273.db2.gz HPCFBIVANWQGDD-UHFFFAOYSA-N 0 2 192.001 1.907 50 0 ADAALN O=Cc1c(F)ccc(F)c1O 15444622 351378944 /nfs/dbraw/zinc/37/89/44/351378944.db2.gz PWGMIHBQTCIAKM-UHFFFAOYSA-N 0 2 158.103 1.483 50 0 in-vitro ADAALN CCSc1ncc(F)c(=O)[nH]1 18155441 351385393 /nfs/dbraw/zinc/38/53/93/351385393.db2.gz LEXFFTVGUGUSMN-UHFFFAOYSA-N 0 2 174.200 1.021 50 0 ADAALN Oc1ccc(S)cc1 19735431 351393843 /nfs/dbraw/zinc/39/38/43/351393843.db2.gz BXAVKNRWVKUTLY-UHFFFAOYSA-N 0 2 126.180 1.681 50 0 ADAALN CC(C)CNc1[nH+]cccc1C(=O)[O-] 19770004 351394511 /nfs/dbraw/zinc/39/45/11/351394511.db2.gz FGTRGMFIJRDUIB-UHFFFAOYSA-N 0 2 194.234 1.848 50 0 in-vitro ADAALN CC[C@@H](C)Nc1[nH+]cccc1C(=O)[O-] 19844604 351395697 /nfs/dbraw/zinc/39/56/97/351395697.db2.gz JOLIDJBLKCREBS-SSDOTTSWSA-N 0 2 194.234 1.990 50 0 ADAALN OCc1cccc(S)c1 20358114 351404306 /nfs/dbraw/zinc/40/43/06/351404306.db2.gz IIPCTBAMTPCGJK-UHFFFAOYSA-N 0 2 140.207 1.468 50 0 ADAALN Cc1cc(S)ccc1O 21303064 351407418 /nfs/dbraw/zinc/40/74/18/351407418.db2.gz UMJGOCMSBZWCNY-UHFFFAOYSA-N 0 2 140.207 1.989 50 0 in-vitro ADAALN O=Cc1cc(Cl)c(O)cc1O 22129866 351412308 /nfs/dbraw/zinc/41/23/08/351412308.db2.gz IPOSHVWRFQTHGK-UHFFFAOYSA-N 0 2 172.567 1.564 50 0 ADAALN O=c1cc([O-])c2c[nH+]ccc2[nH]1 32201476 351427658 /nfs/dbraw/zinc/42/76/58/351427658.db2.gz CBNDBUJADLVUBV-UHFFFAOYSA-N 0 2 162.148 1.041 50 0 ADAALN O=c1cc(O)c2ccsc2[nH]1 34068796 351434368 /nfs/dbraw/zinc/43/43/68/351434368.db2.gz WZKFAAIOEBUBFO-UHFFFAOYSA-N 0 2 167.189 1.295 50 0 in-vitro ADAALN O=Cc1ccc(F)c(F)c1O 36533623 351457739 /nfs/dbraw/zinc/45/77/39/351457739.db2.gz ZIDMZOAQFCFSHA-UHFFFAOYSA-N 0 2 158.103 1.483 50 0 in-vitro ADAALN CCOc1ccc[nH+]c1C(=O)[O-] 42295541 351521113 /nfs/dbraw/zinc/52/11/13/351521113.db2.gz QTVCNUYGSSNMDT-UHFFFAOYSA-N 0 2 167.164 1.179 50 0 in-vitro ADAALN Oc1cc(F)cnc1Br 44563565 351540175 /nfs/dbraw/zinc/54/01/75/351540175.db2.gz AAKDOXBBOURAHH-UHFFFAOYSA-N 0 2 191.987 1.689 50 0 ADAALN OCc1nc(Cl)c(O)cc1Cl 66054324 351593459 /nfs/dbraw/zinc/59/34/59/351593459.db2.gz YWXKGQHEXLFGDI-UHFFFAOYSA-N 0 2 194.017 1.586 50 0 in-vitro ADAALN O=c1cc(O)nc(-c2ccoc2)[nH]1 69625271 351597098 /nfs/dbraw/zinc/59/70/98/351597098.db2.gz VLEYSDGQKNPIED-UHFFFAOYSA-N 0 2 178.147 1.148 50 0 ADAALN O=C1CC(=O)NC(c2ccoc2)=N1 69625271 351597103 /nfs/dbraw/zinc/59/71/03/351597103.db2.gz VLEYSDGQKNPIED-UHFFFAOYSA-N 0 2 178.147 1.148 50 0 ADAALN O=c1[nH]c(=S)nc2ccccn12 71773354 351612813 /nfs/dbraw/zinc/61/28/13/351612813.db2.gz RIOLMTBQALJXCK-UHFFFAOYSA-N 0 2 179.204 1.164 50 0 ADAALN O=c1[nH]c(-c2ccccn2)ncc1F 71864214 351613859 /nfs/dbraw/zinc/61/38/59/351613859.db2.gz BJOCYMYWLSJILM-UHFFFAOYSA-N 0 2 191.165 1.383 50 0 ADAALN CC(C)C[C@H](C(=O)[O-])n1cc[nH+]c1 74300893 351620472 /nfs/dbraw/zinc/62/04/72/351620472.db2.gz PJQNDAFEYAGZDY-MRVPVSSYSA-N 0 2 182.223 1.555 50 0 ADAALN O=c1nc(-c2ccc(O)cc2)[nH]o1 82563933 351639370 /nfs/dbraw/zinc/63/93/70/351639370.db2.gz KRZHKSQIFXCQNS-UHFFFAOYSA-N 0 2 178.147 1.148 50 0 ADAALN Cc1cn(C(C)(C)C(=O)[O-])c[nH+]1 82655518 351640489 /nfs/dbraw/zinc/64/04/89/351640489.db2.gz OSBUMVWSXVOZSJ-UHFFFAOYSA-N 0 2 168.196 1.011 50 0 in-vitro ADAALN C[C@@H]1CCn2cc(C(=O)[O-])[nH+]c2C1 84335384 351649312 /nfs/dbraw/zinc/64/93/12/351649312.db2.gz AZBQEXZUJKSCJV-ZCFIWIBFSA-N 0 2 180.207 1.164 50 0 in-vitro ADAALN C[C@H]1CCn2cc(C(=O)[O-])[nH+]c2C1 84335387 351649635 /nfs/dbraw/zinc/64/96/35/351649635.db2.gz AZBQEXZUJKSCJV-LURJTMIESA-N 0 2 180.207 1.164 50 0 in-vitro ADAALN C[C@H]1CCc2[nH+]c(C(=O)[O-])cn2C1 84335392 351649644 /nfs/dbraw/zinc/64/96/44/351649644.db2.gz LCWKMFAIJGCODM-LURJTMIESA-N 0 2 180.207 1.164 50 0 in-vitro ADAALN O=c1[nH]c2cc(Cl)c(O)cc2o1 95932071 351676236 /nfs/dbraw/zinc/67/62/36/351676236.db2.gz AGLXDWOTVQZHIQ-UHFFFAOYSA-N 0 2 185.566 1.480 50 0 world ADAALN O=c1cc(O)c2cc(Cl)ccc2[nH]1 100117059 351690513 /nfs/dbraw/zinc/69/05/13/351690513.db2.gz XLRWZGHILAGXMB-UHFFFAOYSA-N 0 2 195.605 1.887 50 0 ADAALN O=c1cc[nH]n1-c1cccc(Cl)n1 100439158 351696394 /nfs/dbraw/zinc/69/63/94/351696394.db2.gz FDDJJRPQXRXDHA-UHFFFAOYSA-N 0 2 195.609 1.626 50 0 ADAALN O=C1CC=NN1c1cccc(Cl)n1 100439158 351696395 /nfs/dbraw/zinc/69/63/95/351696395.db2.gz FDDJJRPQXRXDHA-UHFFFAOYSA-N 0 2 195.609 1.626 50 0 ADAALN Cc1[nH+]c(C2CC2)ccc1C(=O)[O-] 158041376 351751902 /nfs/dbraw/zinc/75/19/02/351751902.db2.gz WFRLRDCYFRQAAU-UHFFFAOYSA-N 0 2 177.203 1.966 50 0 ADAALN Oc1cnn([C@@H]2CCCCO2)c1 238694371 351823750 /nfs/dbraw/zinc/82/37/50/351823750.db2.gz ABKOWXIYQYXRMS-QMMMGPOBSA-N 0 2 168.196 1.288 50 0 ADAALN Oc1cnn([C@H]2CCCCO2)c1 238694394 351823946 /nfs/dbraw/zinc/82/39/46/351823946.db2.gz ABKOWXIYQYXRMS-MRVPVSSYSA-N 0 2 168.196 1.288 50 0 ADAALN Oc1cnc(Cl)nc1Cl 238664391 351823956 /nfs/dbraw/zinc/82/39/56/351823956.db2.gz MXKKWDVIKYMIRP-UHFFFAOYSA-N 0 2 164.979 1.489 50 0 ADAALN O=Cc1c(O)cc(F)cc1F 16159087 371622208 /nfs/dbraw/zinc/62/22/08/371622208.db2.gz MIHBQNSVCKHGOA-UHFFFAOYSA-N 0 2 158.103 1.483 50 0 in-vitro ADAALN Oc1ccccc1S 19597470 371629196 /nfs/dbraw/zinc/62/91/96/371629196.db2.gz VMKYTRPNOVFCGZ-UHFFFAOYSA-N 0 2 126.180 1.681 50 0 in-vitro ADAALN O=C1C=NN(Cc2ccccc2)C1 32302517 371631882 /nfs/dbraw/zinc/63/18/82/371631882.db2.gz BELUNASLYMZLPW-UHFFFAOYSA-N 0 2 174.203 1.637 50 0 in-vitro ADAALN O=c1cc(O)c2ccccc2[nH]1 100009415 371659150 /nfs/dbraw/zinc/65/91/50/371659150.db2.gz HDHQZCHIXUUSMK-UHFFFAOYSA-N 0 2 161.160 1.646 50 0 biogenic,in-vitro ADAALN Cc1[nH+]ccc2cc(C(=O)[O-])[nH]c12 74308370 573314937 /nfs/dbraw/zinc/31/49/37/573314937.db2.gz DILSDHGRVDXYSM-UHFFFAOYSA-N 0 2 176.175 1.570 50 0 ADAALN CC(C)C[C@@H](C(=O)[O-])n1cc[nH+]c1 104401642 519770038 /nfs/dbraw/zinc/77/00/38/519770038.db2.gz PJQNDAFEYAGZDY-QMMMGPOBSA-N 0 2 182.223 1.555 50 0 ADAALN CCCc1cc(=O)n2[nH]c(C)cc2n1 4434609 521346471 /nfs/dbraw/zinc/34/64/71/521346471.db2.gz YSTXMXRLJNLVDX-UHFFFAOYSA-N 0 2 191.234 1.284 50 0 ADAALN O=Cc1cc(F)c(O)cc1O 147164140 527145295 /nfs/dbraw/zinc/14/52/95/527145295.db2.gz YZJUKXLHKFKYPN-UHFFFAOYSA-N 0 2 156.112 1.049 50 0 ADAALN