smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)C(C(C)=O)=C([O-])c1ccco1 87196399 537938461 /nfs/dbraw/zinc/93/84/61/537938461.db2.gz VEBSHWPLZFMTMR-UHFFFAOYSA-N -1 1 194.186 1.257 50 0 ADAAMM CCCC(=O)C(C(C)=O)=C(C)[O-] 88324196 537941151 /nfs/dbraw/zinc/94/11/51/537941151.db2.gz DZOHRGFJPMYXHE-UHFFFAOYSA-N -1 1 170.208 1.150 50 0 ADAAMM CC(=O)C(C(=O)C(C)C)=C(C)[O-] 88324193 537941506 /nfs/dbraw/zinc/94/15/06/537941506.db2.gz AOZFVYQWYNPVTQ-UHFFFAOYSA-N -1 1 170.208 1.006 50 0 ADAAMM CC(=O)C(C(=O)C(C)(C)C)=C(C)[O-] 88324189 537942663 /nfs/dbraw/zinc/94/26/63/537942663.db2.gz MANSYHRERLKMKI-UHFFFAOYSA-N -1 1 184.235 1.396 50 0 ADAAMM CC(C)(C)n1[n-]ccc1=O 149417359 538010124 /nfs/dbraw/zinc/01/01/24/538010124.db2.gz TUTQWVKMEDTHJO-UHFFFAOYSA-N -1 1 140.186 1.344 50 0 ADAAMM CCNC(=O)c1ccc(F)c([O-])c1 238257740 573049957 /nfs/dbraw/zinc/04/99/57/573049957.db2.gz NVPUSUHFCDOGQF-UHFFFAOYSA-N -1 1 183.182 1.281 50 0 ADAAMM Cc1cc([O-])cc2oc(=O)[nH]c12 115747575 573219320 /nfs/dbraw/zinc/21/93/20/573219320.db2.gz HYXUVHMQHBSTHY-UHFFFAOYSA-N -1 1 165.148 1.135 50 0 ADAAMM Cc1cc(=O)n(-c2ccncc2)[n-]1 102931514 573910591 /nfs/dbraw/zinc/91/05/91/573910591.db2.gz YSMLZDQGVXJJSJ-UHFFFAOYSA-N -1 1 175.191 1.194 50 0 ADAAMM Cc1ccccc1Cc1nn[n-]n1 20077649 1423243553 /nfs/dbraw/zinc/24/35/53/1423243553.db2.gz ROUDATCUSWUKFQ-UHFFFAOYSA-N -1 1 174.207 1.099 50 0 in-vitro ADAAMM C[C@@H](Cc1nn[n-]n1)c1ccccc1 95224457 1423323152 /nfs/dbraw/zinc/32/31/52/1423323152.db2.gz VVCAFMMTOVHSIU-QMMMGPOBSA-N -1 1 188.234 1.546 50 0 ADAAMM Fc1cc(F)cc(-c2nnn[n-]2)c1 43387329 1423378169 /nfs/dbraw/zinc/37/81/69/1423378169.db2.gz TVOBSJMPOWTBNS-UHFFFAOYSA-N -1 1 182.133 1.145 50 0 ADAAMM COc1ccc(-c2nnn[n-]2)cc1F 40350743 1423386362 /nfs/dbraw/zinc/38/63/62/1423386362.db2.gz TZVMKINXKIDFCM-UHFFFAOYSA-N -1 1 194.169 1.014 50 0 ADAAMM Clc1cccc(-c2nnn[n-]2)c1 405091 1423421353 /nfs/dbraw/zinc/42/13/53/1423421353.db2.gz OLEWPGUJZBDDKJ-UHFFFAOYSA-N -1 1 180.598 1.520 50 0 in-vitro ADAAMM C[C@H](Cc1nn[n-]n1)c1ccccc1 95224458 1423451459 /nfs/dbraw/zinc/45/14/59/1423451459.db2.gz VVCAFMMTOVHSIU-MRVPVSSYSA-N -1 1 188.234 1.546 50 0 ADAAMM Nc1ccc(Cl)cc1-c1nnn[n-]1 34215943 1423479038 /nfs/dbraw/zinc/47/90/38/1423479038.db2.gz BUSUUPIMJLVUGH-UHFFFAOYSA-N -1 1 195.613 1.102 50 0 ADAAMM Cc1cc(-c2nnn[n-]2)ccc1F 20074811 1423496197 /nfs/dbraw/zinc/49/61/97/1423496197.db2.gz BAEILIBQGFTITB-UHFFFAOYSA-N -1 1 178.170 1.314 50 0 in-vitro ADAAMM c1ccc(C2(c3nn[n-]n3)CC2)cc1 62780145 1423498654 /nfs/dbraw/zinc/49/86/54/1423498654.db2.gz LFALLLIZNKUQMG-UHFFFAOYSA-N -1 1 186.218 1.280 50 0 ADAAMM Cc1ccc(-c2nnn[n-]2)c(F)c1 51596180 1423521758 /nfs/dbraw/zinc/52/17/58/1423521758.db2.gz NYBYGGLPGACXIN-UHFFFAOYSA-N -1 1 178.170 1.314 50 0 ADAAMM Nc1cccc(Cl)c1-c1nnn[n-]1 95218415 1423654485 /nfs/dbraw/zinc/65/44/85/1423654485.db2.gz SHJYLXWKHDXNMS-UHFFFAOYSA-N -1 1 195.613 1.102 50 0 ADAAMM C1CCC(CCc2nnn[n-]2)CC1 95126417 1423655836 /nfs/dbraw/zinc/65/58/36/1423655836.db2.gz AXPLENZUPSMQSC-UHFFFAOYSA-N -1 1 180.255 1.713 50 0 ADAAMM c1ccc2c(-c3nnn[n-]3)c[nH]c2c1 34587077 1423676770 /nfs/dbraw/zinc/67/67/70/1423676770.db2.gz GFGUGAXVWPVZFQ-UHFFFAOYSA-N -1 1 185.190 1.348 50 0 ADAAMM Cc1cc(-c2nnn[n-]2)ccc1Cl 75172456 1423678773 /nfs/dbraw/zinc/67/87/73/1423678773.db2.gz ZUXHJWVZUVPRFT-UHFFFAOYSA-N -1 1 194.625 1.829 50 0 in-vitro ADAAMM Cc1cc(Cl)ccc1-c1nnn[n-]1 32138424 1423697413 /nfs/dbraw/zinc/69/74/13/1423697413.db2.gz ANOKJHHNGIYETJ-UHFFFAOYSA-N -1 1 194.625 1.829 50 0 ADAAMM Clc1ccc(-c2nnn[n-]2)cc1 12410520 1423715564 /nfs/dbraw/zinc/71/55/64/1423715564.db2.gz BGKOVWIBDZMJPN-UHFFFAOYSA-N -1 1 180.598 1.520 50 0 in-vitro ADAAMM C(=Cc1nn[n-]n1)c1ccccc1 9339815 1423719104 /nfs/dbraw/zinc/71/91/04/1423719104.db2.gz UHYGCMNTYAEAHI-VOTSOKGWSA-N -1 1 172.191 1.370 50 0 in-vitro ADAAMM Cc1ccc(Cl)cc1-c1nnn[n-]1 32138423 1423729087 /nfs/dbraw/zinc/72/90/87/1423729087.db2.gz ODAHRMPCXGTFKM-UHFFFAOYSA-N -1 1 194.625 1.829 50 0 ADAAMM c1cnc2ccc(-c3nnn[n-]3)cc2c1 62801459 1423732101 /nfs/dbraw/zinc/73/21/01/1423732101.db2.gz QYCRJBHJHMRIOW-UHFFFAOYSA-N -1 1 197.201 1.415 50 0 ADAAMM Nc1c(Cl)cccc1-c1nnn[n-]1 95218483 1423739366 /nfs/dbraw/zinc/73/93/66/1423739366.db2.gz QIMDCYFTGCRARW-UHFFFAOYSA-N -1 1 195.613 1.102 50 0 ADAAMM CCCC(CCC)c1nnn[n-]1 33889508 1423764300 /nfs/dbraw/zinc/76/43/00/1423764300.db2.gz OYQZMQLGNFRLLJ-UHFFFAOYSA-N -1 1 168.244 1.884 50 0 ADAAMM C1CCC(c2nnn[n-]2)CC1 389676 1423838332 /nfs/dbraw/zinc/83/83/32/1423838332.db2.gz KIHDBKOCKDPBTR-UHFFFAOYSA-N -1 1 152.201 1.247 50 0 in-vitro ADAAMM Nc1cc(Cl)ccc1-c1nnn[n-]1 31351538 1423877047 /nfs/dbraw/zinc/87/70/47/1423877047.db2.gz KKTZHFZXGZLTLZ-UHFFFAOYSA-N -1 1 195.613 1.102 50 0 in-vitro ADAAMM C1CC[C@@H](c2nnn[n-]2)SC1 87699626 1423916155 /nfs/dbraw/zinc/91/61/55/1423916155.db2.gz ZSAZNLMVDBKVCZ-YFKPBYRVSA-N -1 1 170.241 1.158 50 0 ADAAMM Cc1ccc(C)c(Cc2nn[n-]n2)c1 49257057 1423976742 /nfs/dbraw/zinc/97/67/42/1423976742.db2.gz TXKGSUMWXHHYNB-UHFFFAOYSA-N -1 1 188.234 1.407 50 0 ADAAMM c1cc2ccc(-c3nnn[n-]3)cc2[nH]1 95232895 1423980657 /nfs/dbraw/zinc/98/06/57/1423980657.db2.gz AKMPLMDUVTZAPN-UHFFFAOYSA-N -1 1 185.190 1.348 50 0 ADAAMM c1ccc(CSc2nn[n-]n2)cc1 12402909 1424028086 /nfs/dbraw/zinc/02/80/86/1424028086.db2.gz GXGKKIPUFAHZIZ-UHFFFAOYSA-N -1 1 192.247 1.492 50 0 in-vitro ADAAMM Cc1cc(F)cc(-c2nnn[n-]2)c1 95210750 1424047137 /nfs/dbraw/zinc/04/71/37/1424047137.db2.gz TXTKBLQKDHQMSA-UHFFFAOYSA-N -1 1 178.170 1.314 50 0 ADAAMM Fc1ccc(Cc2nn[n-]n2)c(F)c1 50885103 1424074594 /nfs/dbraw/zinc/07/45/94/1424074594.db2.gz AJSDIMVQQSJLOQ-UHFFFAOYSA-N -1 1 196.160 1.069 50 0 ADAAMM Clc1cccc(Cc2nn[n-]n2)c1 6821908 1424077956 /nfs/dbraw/zinc/07/79/56/1424077956.db2.gz VIWWDINFPKJOQZ-UHFFFAOYSA-N -1 1 194.625 1.444 50 0 ADAAMM C1=C(Cc2nnn[n-]2)CCCC1 95125507 1424086006 /nfs/dbraw/zinc/08/60/06/1424086006.db2.gz LKXXVJCJOSSOJP-UHFFFAOYSA-N -1 1 164.212 1.243 50 0 ADAAMM Clc1ccccc1Cc1nn[n-]n1 6822344 1424349869 /nfs/dbraw/zinc/34/98/69/1424349869.db2.gz ALQLKFGPPVBJNK-UHFFFAOYSA-N -1 1 194.625 1.444 50 0 ADAAMM Fc1cccc(Cl)c1-c1nnn[n-]1 6414027 1424372271 /nfs/dbraw/zinc/37/22/71/1424372271.db2.gz UBJCVTCTBVLUIS-UHFFFAOYSA-N -1 1 198.588 1.659 50 0 ADAAMM CCC(CC)c1nnn[n-]1 87157887 1424403853 /nfs/dbraw/zinc/40/38/53/1424403853.db2.gz MQWSGPKPFURBIC-UHFFFAOYSA-N -1 1 140.190 1.103 50 0 in-vitro ADAAMM Cc1cccc(-c2nnn[n-]2)c1 5240149 1424416486 /nfs/dbraw/zinc/41/64/86/1424416486.db2.gz GWZNHKMUSLKULV-UHFFFAOYSA-N -1 1 160.180 1.175 50 0 ADAAMM c1cc2cc(-c3nnn[n-]3)ccc2[nH]1 95236562 1424450055 /nfs/dbraw/zinc/45/00/55/1424450055.db2.gz FNMYDHWOJBRDQA-UHFFFAOYSA-N -1 1 185.190 1.348 50 0 ADAAMM Clc1ccc(-c2nnn[n-]2)s1 2572612 1424455072 /nfs/dbraw/zinc/45/50/72/1424455072.db2.gz YNPSRXVKAZLDJU-UHFFFAOYSA-N -1 1 186.627 1.582 50 0 in-vitro ADAAMM CSc1ccc(-c2nnn[n-]2)cc1 12360035 1424539818 /nfs/dbraw/zinc/53/98/18/1424539818.db2.gz BKSCIIVDHYXBRU-UHFFFAOYSA-N -1 1 192.247 1.589 50 0 ADAAMM c1cc2c(cc1-c1nnn[n-]1)CCC2 71499790 1424547166 /nfs/dbraw/zinc/54/71/66/1424547166.db2.gz DNOXRVQFCNUCIM-UHFFFAOYSA-N -1 1 186.218 1.355 50 0 ADAAMM Cc1ccc(-c2nnn[n-]2)cc1 5046002 1424567375 /nfs/dbraw/zinc/56/73/75/1424567375.db2.gz BCCJIAZPYBJASR-UHFFFAOYSA-N -1 1 160.180 1.175 50 0 in-vitro ADAAMM Cc1ccc(F)cc1-c1nnn[n-]1 52137918 1424573156 /nfs/dbraw/zinc/57/31/56/1424573156.db2.gz OGDSJRZNPPQOPG-UHFFFAOYSA-N -1 1 178.170 1.314 50 0 ADAAMM C1CC[C@H](c2nnn[n-]2)SC1 87699628 1424614628 /nfs/dbraw/zinc/61/46/28/1424614628.db2.gz ZSAZNLMVDBKVCZ-RXMQYKEDSA-N -1 1 170.241 1.158 50 0 ADAAMM Fc1cccc(-c2nnn[n-]2)c1 12360015 1424618577 /nfs/dbraw/zinc/61/85/77/1424618577.db2.gz SEYSTLGMSOLFBD-UHFFFAOYSA-N -1 1 164.143 1.006 50 0 in-vitro ADAAMM c1ccc2oc(-c3nnn[n-]3)cc2c1 47844185 1424651287 /nfs/dbraw/zinc/65/12/87/1424651287.db2.gz VAHCWUJHXCNFMS-UHFFFAOYSA-N -1 1 186.174 1.613 50 0 in-vitro ADAAMM CC(C)c1ccc(-c2nnn[n-]2)cc1 2628571 1424663123 /nfs/dbraw/zinc/66/31/23/1424663123.db2.gz SZGJVSUTMOTAIB-UHFFFAOYSA-N -1 1 188.234 1.990 50 0 in-vitro ADAAMM c1ccc(CCCc2nnn[n-]2)cc1 1712729 1424685790 /nfs/dbraw/zinc/68/57/90/1424685790.db2.gz KWQGGCDOCUJFBV-UHFFFAOYSA-N -1 1 188.234 1.375 50 0 in-vitro ADAAMM c1ccc2c(Cc3nn[n-]n3)c[nH]c2c1 6823629 1424789058 /nfs/dbraw/zinc/78/90/58/1424789058.db2.gz MJTYMRKMNLLKEA-UHFFFAOYSA-N -1 1 199.217 1.272 50 0 ADAAMM Cc1ccc(Cc2nn[n-]n2)cc1 6822467 1424874399 /nfs/dbraw/zinc/87/43/99/1424874399.db2.gz VMIKUUFXESGJLK-UHFFFAOYSA-N -1 1 174.207 1.099 50 0 in-vitro ADAAMM Cc1ccc(Oc2nn[n-]n2)cc1 8672106 1428714243 /nfs/dbraw/zinc/71/42/43/1428714243.db2.gz MDZNENQZZRVEDI-UHFFFAOYSA-N -1 1 176.179 1.300 50 0 ADAAMM Nc1ccc(Cl)c(-c2nnn[n-]2)c1 5631015 1429562936 /nfs/dbraw/zinc/56/29/36/1429562936.db2.gz OYZWWJWSTSSMPI-UHFFFAOYSA-N -1 1 195.613 1.102 50 0 ADAAMM [O-]c1ccc2c[nH]nc2c1F 238672691 1169422282 /nfs/dbraw/zinc/42/22/82/1169422282.db2.gz XMTPILWRSOYRJS-UHFFFAOYSA-N -1 1 152.128 1.408 50 0 ADAAMM CC(C)CC[N-]C(=O)C(F)(F)F 3205115 571809432 /nfs/dbraw/zinc/80/94/32/571809432.db2.gz DTEDOKYABPOLFT-UHFFFAOYSA-N -1 1 183.173 1.711 50 0 ADAAMM CCOC(=O)[N-]C(=S)OCC 5574004 571840937 /nfs/dbraw/zinc/84/09/37/571840937.db2.gz IUQGNEBJNWBKCN-UHFFFAOYSA-N -1 1 177.225 1.054 50 0 ADAAMM COC(=O)[N-]C(=O)c1ccccc1 39236000 571913014 /nfs/dbraw/zinc/91/30/14/571913014.db2.gz YBCCANQGQBCDKC-UHFFFAOYSA-N -1 1 179.175 1.183 50 0 ADAAMM Cc1cc(S(C)(=O)=O)ccc1[O-] 39255289 571917599 /nfs/dbraw/zinc/91/75/99/571917599.db2.gz JVHYYNCSPAFJMI-UHFFFAOYSA-N -1 1 186.232 1.104 50 0 ADAAMM COc1c([O-])ccc(C=O)c1C 34741198 572106116 /nfs/dbraw/zinc/10/61/16/572106116.db2.gz NHXMRQITQSBVLJ-UHFFFAOYSA-N -1 1 166.176 1.522 50 0 ADAAMM O=C([O-])c1ccc(-c2cn[nH]n2)cc1 107133769 572831636 /nfs/dbraw/zinc/83/16/36/572831636.db2.gz QMHVMBUQARDKEU-UHFFFAOYSA-N -1 1 189.174 1.170 50 0 ADAAMM Cc1oc2cc(F)cc(F)c2c1[O-] 107951801 573671715 /nfs/dbraw/zinc/67/17/15/573671715.db2.gz HMIVNCQIUPVSLX-SCSAIBSYSA-N -1 1 184.141 1.928 50 0 ADAAMM Cc1nc2c(n1CC(=O)[O-])CCCC2 76095344 573766572 /nfs/dbraw/zinc/76/65/72/573766572.db2.gz RGMSTNUWHAFJFS-UHFFFAOYSA-N -1 1 194.234 1.155 50 0 ADAAMM Cc1ccccc1-c1nnn[n-]1 2786193 1450007067 /nfs/dbraw/zinc/00/70/67/1450007067.db2.gz MTBUOESFHRORQT-UHFFFAOYSA-N -1 1 160.180 1.175 50 0 ADAAMM Cc1cc(=O)n(-c2ccc(O)cc2)[n-]1 100643050 486915139 /nfs/dbraw/zinc/91/51/39/486915139.db2.gz MNCHVPRJHLOQTH-UHFFFAOYSA-N -1 1 190.202 1.592 50 0 ADAAMM O=c1ccn(-c2ccc(O)cc2)[n-]1 757171182 582470731 /nfs/dbraw/zinc/47/07/31/582470731.db2.gz QIGKXZHYPZVYGM-UHFFFAOYSA-N -1 1 176.175 1.284 50 0 ADAAMM Cc1ccc(C(=O)[O-])c2n[nH]cc12 146308105 582474016 /nfs/dbraw/zinc/47/40/16/582474016.db2.gz YJQDBHCZSCHFOB-UHFFFAOYSA-N -1 1 176.175 1.570 50 0 ADAAMM CCCC[N-]C(=O)C(F)(F)F 1723310 583082149 /nfs/dbraw/zinc/08/21/49/583082149.db2.gz BIBAVAVHXLGIBU-UHFFFAOYSA-N -1 1 169.146 1.465 50 0 ADAAMM Fc1ccccc1-c1nnn[n-]1 4831781 1443114766 /nfs/dbraw/zinc/11/47/66/1443114766.db2.gz ZRFGTMYIGSTCSZ-UHFFFAOYSA-N -1 1 164.143 1.006 50 0 in-vitro ADAAMM C(=Cc1nn[n-]n1)c1ccccc1 12368433 1443931504 /nfs/dbraw/zinc/93/15/04/1443931504.db2.gz UHYGCMNTYAEAHI-SREVYHEPSA-N -1 1 172.191 1.370 50 0 ADAAMM Cc1ccn2c(=S)[n-]nc2c1 1696465 491020892 /nfs/dbraw/zinc/02/08/92/491020892.db2.gz UEUWVMQKRGUHIQ-UHFFFAOYSA-N -1 1 165.221 1.700 50 0 ADAAMM Cc1ccc(F)c([O-])c1C=O 83124668 491023600 /nfs/dbraw/zinc/02/36/00/491023600.db2.gz NHOCLONADYYGAT-UHFFFAOYSA-N -1 1 154.140 1.652 50 0 ADAAMM Fc1cccc(F)c1-c1nnn[n-]1 3250342 1446102140 /nfs/dbraw/zinc/10/21/40/1446102140.db2.gz XKBCVVLRUDRWND-UHFFFAOYSA-N -1 1 182.133 1.145 50 0 ADAAMM c1ccc2c(-c3nnn[n-]3)nccc2c1 4481726 1446345530 /nfs/dbraw/zinc/34/55/30/1446345530.db2.gz VZPRORJCFJCESW-UHFFFAOYSA-N -1 1 197.201 1.415 50 0 ADAAMM Cc1cc(C(=O)[O-])cc([N+](=O)[O-])c1O 114521275 1188777959 /nfs/dbraw/zinc/77/79/59/1188777959.db2.gz AUQMLPTXBVNUBP-UHFFFAOYSA-N -1 1 197.146 1.307 50 0 ADAAMM Cc1cc(C)cc(Oc2nn[n-]n2)c1 8577883 1446932036 /nfs/dbraw/zinc/93/20/36/1446932036.db2.gz JCVKYNOWXCOUOL-UHFFFAOYSA-N -1 1 190.206 1.609 50 0 ADAAMM Fc1ccc(-c2nnn[n-]2)cc1 2471094 1449769670 /nfs/dbraw/zinc/76/96/70/1449769670.db2.gz DTAOERLWDORJFR-UHFFFAOYSA-N -1 1 164.143 1.006 50 0 ADAAMM CCC(=O)C1=C([O-])CC(C)(C)CC1=O 100267660 697630827 /nfs/dbraw/zinc/63/08/27/697630827.db2.gz SQARRWJOVCLAKY-UHFFFAOYSA-N -1 1 196.246 1.540 50 0 ADAAMM CS(C)(=O)=Nc1ccccc1[O-] 536948700 325667102 /nfs/dbraw/zinc/66/71/02/325667102.db2.gz LDIYRGGFDHLLHC-UHFFFAOYSA-N -1 1 185.248 1.751 50 0 ADAAMM Cn1c(=O)cc([O-])c2ccccc21 5719775 132180922 /nfs/dbraw/zinc/18/09/22/132180922.db2.gz CLYBXZIOLFPNSX-UHFFFAOYSA-N -1 1 175.187 1.236 50 0 biogenic,in-vitro ADAAMM Cc1cc(=O)oc2cc(O)cc([O-])c12 58126 342925298 /nfs/dbraw/zinc/92/52/98/342925298.db2.gz QNVWGEJMXOQQPM-UHFFFAOYSA-N -1 1 192.170 1.513 50 0 biogenic,in-vitro ADAAMM NC(=O)c1cc(Cl)ccc1[O-] 156049 342929039 /nfs/dbraw/zinc/92/90/39/342929039.db2.gz NNHMQZBVJPQCAK-UHFFFAOYSA-N -1 1 171.583 1.145 50 0 in-vitro ADAAMM Cc1[n-][nH]c(=O)c1C(C)C 246327 342932048 /nfs/dbraw/zinc/93/20/48/342932048.db2.gz ATGBRCLYHXIDTH-UHFFFAOYSA-N -1 1 140.186 1.547 50 0 ADAAMM CCCC(=O)c1c([O-])cc(C)oc1=O 283073 342932864 /nfs/dbraw/zinc/93/28/64/342932864.db2.gz ZBZPXCSVZBFCKW-VIFPVBQESA-N -1 1 196.202 1.002 50 0 ADAAMM Cc1cc([O-])ccc1C=O 336941 342934380 /nfs/dbraw/zinc/93/43/80/342934380.db2.gz JDWWIEFMFPWBST-UHFFFAOYSA-N -1 1 136.150 1.513 50 0 in-vitro ADAAMM CC1=CC(=O)C(C(C)(C)C)=C([O-])C1=O 434228 342939479 /nfs/dbraw/zinc/93/94/79/342939479.db2.gz BHNQPDKJXWYKRU-UHFFFAOYSA-N -1 1 194.230 1.943 50 0 ADAAMM NC(=O)c1cc2ccccc2cc1[O-] 1669743 342956011 /nfs/dbraw/zinc/95/60/11/342956011.db2.gz NFTNTGFZYSCPSK-UHFFFAOYSA-N -1 1 187.198 1.644 50 0 in-vitro ADAAMM CCCCCC[P@](=O)([O-])O 1756478 342963854 /nfs/dbraw/zinc/96/38/54/342963854.db2.gz GJWAEWLHSDGBGG-UHFFFAOYSA-N -1 1 166.157 1.744 50 0 in-vitro ADAAMM CCCC[C@@H]1N[C@@H](C(=O)[O-])CS1 2576545 342978401 /nfs/dbraw/zinc/97/84/01/342978401.db2.gz PLPKWDIJKMEYHO-RNFRBKRXSA-N -1 1 189.280 1.292 50 0 ADAAMM CCCC[C@@H]1N[C@H](C(=O)[O-])CS1 3584671 342982469 /nfs/dbraw/zinc/98/24/69/342982469.db2.gz PLPKWDIJKMEYHO-NKWVEPMBSA-N -1 1 189.280 1.292 50 0 ADAAMM CCc1n[n-]c(=S)n1C1CC1 4291274 342990121 /nfs/dbraw/zinc/99/01/21/342990121.db2.gz HIXDKEVUCPHBTH-UHFFFAOYSA-N -1 1 169.253 1.838 50 0 ADAAMM Cc1c([O-])ccc(C=O)c1O 4831000 342996126 /nfs/dbraw/zinc/99/61/26/342996126.db2.gz AOPMHYFEQDBXPZ-UHFFFAOYSA-N -1 1 152.149 1.219 50 0 ADAAMM CCc1cc(=O)[n-]c(SC)n1 4945266 342996890 /nfs/dbraw/zinc/99/68/90/342996890.db2.gz CFUPNMSQAHZBJB-UHFFFAOYSA-N -1 1 170.237 1.054 50 0 ADAAMM Cc1cc([O-])cc2c1C(=O)CO2 6760790 343016465 /nfs/dbraw/zinc/01/64/65/343016465.db2.gz JANZWCJQQFVOPT-UHFFFAOYSA-N -1 1 164.160 1.276 50 0 in-vitro ADAAMM CC(C)[C@H]1CSC(=S)[N-]1 15021154 343041338 /nfs/dbraw/zinc/04/13/38/343041338.db2.gz CWIZUGZKLJDJLE-RXMQYKEDSA-N -1 1 161.295 1.632 50 0 in-vitro ADAAMM CCCCn1c(N)cc(=O)[n-]c1=S 18217760 343048355 /nfs/dbraw/zinc/04/83/55/343048355.db2.gz OHLCCYYHDVPLBX-UHFFFAOYSA-N -1 1 199.279 1.288 50 0 ADAAMM Cc1cc(=O)[n-]c(SC(C)C)n1 18204352 343048418 /nfs/dbraw/zinc/04/84/18/343048418.db2.gz PCMLTWLWRHCINM-UHFFFAOYSA-N -1 1 184.264 1.579 50 0 ADAAMM CC(C)n1c(N(C)C)n[n-]c1=S 21949192 343075674 /nfs/dbraw/zinc/07/56/74/343075674.db2.gz WPEIAEWZHWDDOF-UHFFFAOYSA-N -1 1 186.284 1.588 50 0 ADAAMM Cc1n[nH]c(C(C)C)c1C(=O)[O-] 36903558 343153941 /nfs/dbraw/zinc/15/39/41/343153941.db2.gz HXAJNSBKLLEPLK-UHFFFAOYSA-N -1 1 168.196 1.540 50 0 ADAAMM Cc1cc(C=O)c([O-])cc1F 39059565 343195105 /nfs/dbraw/zinc/19/51/05/343195105.db2.gz OFKAHFDRPJPNOH-UHFFFAOYSA-N -1 1 154.140 1.652 50 0 ADAAMM C[C@H]1C(=O)[N-]C(=O)c2ccccc21 45068483 343270802 /nfs/dbraw/zinc/27/08/02/343270802.db2.gz BGDGIJFKHZEBGN-ZCFIWIBFSA-N -1 1 175.187 1.060 50 0 in-vitro ADAAMM [O-]c1cccc2ncoc12 59479778 343345017 /nfs/dbraw/zinc/34/50/17/343345017.db2.gz SOQJEEOOJYUDGY-UHFFFAOYSA-N -1 1 135.122 1.533 50 0 in-vitro ADAAMM Cc1cc([O-])c(F)c(F)c1 59591224 343346191 /nfs/dbraw/zinc/34/61/91/343346191.db2.gz ZOIXTENFDRNNNB-UHFFFAOYSA-N -1 1 144.120 1.979 50 0 ADAAMM Cc1cnc(F)c([O-])c1 72265975 343567944 /nfs/dbraw/zinc/56/79/44/343567944.db2.gz QGARNFBBEGRKKG-UHFFFAOYSA-N -1 1 127.118 1.235 50 0 in-vitro ADAAMM Cc1ncn2ccc(C(=O)[O-])cc12 84303786 343633757 /nfs/dbraw/zinc/63/37/57/343633757.db2.gz FWVXPXNXHKTHMP-UHFFFAOYSA-N -1 1 176.175 1.341 50 0 in-vitro ADAAMM Cc1c(C(=O)[O-])ccc2cncn12 90225784 343675202 /nfs/dbraw/zinc/67/52/02/343675202.db2.gz BFWGNJZOMSIIKB-UHFFFAOYSA-N -1 1 176.175 1.341 50 0 in-vitro ADAAMM Cc1cccc2c(=O)cc([O-])[nH]c12 95470199 343683866 /nfs/dbraw/zinc/68/38/66/343683866.db2.gz IAZOMMRNDCZSIM-UHFFFAOYSA-N -1 1 175.187 1.542 50 0 in-vitro ADAAMM Cc1cccc2c([O-])cc(=O)[nH]c12 95470199 343683867 /nfs/dbraw/zinc/68/38/67/343683867.db2.gz IAZOMMRNDCZSIM-UHFFFAOYSA-N -1 1 175.187 1.542 50 0 in-vitro ADAAMM CN(C)C(=O)c1cc([O-])cc(F)c1 95711452 343685991 /nfs/dbraw/zinc/68/59/91/343685991.db2.gz FIWFGOPXACITLQ-UHFFFAOYSA-N -1 1 183.182 1.233 50 0 ADAAMM CN(C)C(=O)c1ccc(F)c([O-])c1 95711524 343685998 /nfs/dbraw/zinc/68/59/98/343685998.db2.gz BFPSDXYHUVTHJG-UHFFFAOYSA-N -1 1 183.182 1.233 50 0 ADAAMM CN(C)C(=O)c1ccc([O-])cc1F 95711577 343686010 /nfs/dbraw/zinc/68/60/10/343686010.db2.gz QGSJOUGACALIEY-UHFFFAOYSA-N -1 1 183.182 1.233 50 0 ADAAMM C=C(c1ccccc1)[P@@](=O)([O-])O 2146586 166138925 /nfs/dbraw/zinc/13/89/25/166138925.db2.gz GSSDUXHQPXODCN-UHFFFAOYSA-N -1 1 184.131 1.835 50 0 ADAAMM CC(=O)C1=C([O-])CC(C)(C)CC1=O 100010773 166236888 /nfs/dbraw/zinc/23/68/88/166236888.db2.gz ITSKWKZDPHAQNK-UHFFFAOYSA-N -1 1 182.219 1.150 50 0 in-vitro ADAAMM CC([O-])=CC(=O)C(F)(F)F 100009340 166239774 /nfs/dbraw/zinc/23/97/74/166239774.db2.gz SHXHPUAKLCCLDV-UHFFFAOYSA-N -1 1 154.087 1.097 50 0 ADAAMM CC(=O)CC(C)(C)[P@H](=O)[O-] 18196443 166240089 /nfs/dbraw/zinc/24/00/89/166240089.db2.gz VHVBHMDVNAFCKX-UHFFFAOYSA-N -1 1 164.141 1.211 50 0 ADAAMM CC([O-])=CC(=O)C(F)(F)Cl 100027757 166240213 /nfs/dbraw/zinc/24/02/13/166240213.db2.gz ZPBKLXPYUKILDE-UHFFFAOYSA-N -1 1 170.542 1.366 50 0 in-vitro ADAAMM CC(=O)C=C([O-])c1[nH]cc(C)c1C 100661250 166240284 /nfs/dbraw/zinc/24/02/84/166240284.db2.gz ZCONPMRAXZVJDA-UHFFFAOYSA-N -1 1 179.219 1.793 50 0 ADAAMM CC(=O)n1cc([O-])c2ccccc21 85205449 166258172 /nfs/dbraw/zinc/25/81/72/166258172.db2.gz AUMJJQZNOVOCGY-UHFFFAOYSA-N -1 1 175.187 1.236 50 0 in-vitro ADAAMM CC(=O)Nc1ccc([O-])c(F)c1F 38761315 166284015 /nfs/dbraw/zinc/28/40/15/166284015.db2.gz VVRXYODLCLWADJ-UHFFFAOYSA-N -1 1 187.145 1.629 50 0 in-vitro ADAAMM CC(=O)c1c(C)[nH]c(=O)[n-]c1=S 3888539 166314273 /nfs/dbraw/zinc/31/42/73/166314273.db2.gz JGLRXCDNKFJGIF-UHFFFAOYSA-N -1 1 184.220 1.356 50 0 in-vitro ADAAMM CC(=O)c1cc(C(C)=O)c(O)cc1[O-] 157769 166317380 /nfs/dbraw/zinc/31/73/80/166317380.db2.gz GEYCQLIOGQPPFM-UHFFFAOYSA-N -1 1 194.186 1.503 50 0 in-vitro ADAAMM CC(=O)c1cc(F)cc(F)c1[O-] 152767 166318521 /nfs/dbraw/zinc/31/85/21/166318521.db2.gz MCDJUVXLLXTCFP-UHFFFAOYSA-N -1 1 172.130 1.873 50 0 in-vitro ADAAMM CC(=O)c1cc(N)c([O-])c(F)c1 41652474 166318530 /nfs/dbraw/zinc/31/85/30/166318530.db2.gz SGWPVPZKFNZEHO-UHFFFAOYSA-N -1 1 169.155 1.316 50 0 ADAAMM CC(=O)c1cc([O-])cc(F)c1 84426800 166318836 /nfs/dbraw/zinc/31/88/36/166318836.db2.gz XEMPDCDMXJCUOW-UHFFFAOYSA-N -1 1 154.140 1.734 50 0 ADAAMM CC(=O)c1ccc([O-])c(C(C)=O)c1O 5167583 166323906 /nfs/dbraw/zinc/32/39/06/166323906.db2.gz AONRSNZGOMBWPX-UHFFFAOYSA-N -1 1 194.186 1.503 50 0 ADAAMM CC(=O)c1ccc([O-])cc1 330136 166323973 /nfs/dbraw/zinc/32/39/73/166323973.db2.gz TXFPEBPIARQUIG-UHFFFAOYSA-N -1 1 136.150 1.595 50 0 biogenic,in-vitro ADAAMM CC(=O)c1ccc([O-])cc1O 38028 166324347 /nfs/dbraw/zinc/32/43/47/166324347.db2.gz SULYEHHGGXARJS-UHFFFAOYSA-N -1 1 152.149 1.300 50 0 endogenous,in-man ADAAMM CC(=O)c1ccc(F)c([O-])c1 36533668 166325287 /nfs/dbraw/zinc/32/52/87/166325287.db2.gz WZADRGNQKQFMHI-UHFFFAOYSA-N -1 1 154.140 1.734 50 0 in-vitro ADAAMM CC(=O)c1ccc([O-])c(CCO)c1 12505786 166325360 /nfs/dbraw/zinc/32/53/60/166325360.db2.gz KLCSKEIAIWQUEE-UHFFFAOYSA-N -1 1 180.203 1.130 50 0 biogenic,in-vitro ADAAMM CC(=O)c1ccc([O-])cc1C 1691583 166325452 /nfs/dbraw/zinc/32/54/52/166325452.db2.gz IAMNVCJECQWBLZ-UHFFFAOYSA-N -1 1 150.177 1.903 50 0 in-vitro ADAAMM CC(=O)c1ccc([O-])c(C(C)=O)c1 366886 166326307 /nfs/dbraw/zinc/32/63/07/166326307.db2.gz GKWLKAFZCJLZIG-UHFFFAOYSA-N -1 1 178.187 1.797 50 0 ADAAMM CC(=O)c1cccc([O-])c1F 75926786 166327429 /nfs/dbraw/zinc/32/74/29/166327429.db2.gz DHQLBLUQZYGIAG-UHFFFAOYSA-N -1 1 154.140 1.734 50 0 in-vitro ADAAMM CC(C)(C)OC(=O)n1cc([O-])cn1 238105601 166370584 /nfs/dbraw/zinc/37/05/84/166370584.db2.gz JONQFHXWXAHHHX-UHFFFAOYSA-N -1 1 184.195 1.372 50 0 ADAAMM CC(C)(C)c1cc([O-])cc(=O)o1 15782617 166382912 /nfs/dbraw/zinc/38/29/12/166382912.db2.gz VJYOVPGKVUBPFS-UHFFFAOYSA-N -1 1 168.192 1.643 50 0 ADAAMM CC(C)(C)c1cc(C(=O)[O-])c(CN)o1 4690025 166384889 /nfs/dbraw/zinc/38/48/89/166384889.db2.gz ACLFSYWCEBAUKR-UHFFFAOYSA-N -1 1 197.234 1.734 50 0 ADAAMM CC(C)(C)c1n[nH]c(=S)[n-]c1=O 19689563 166386644 /nfs/dbraw/zinc/38/66/44/166386644.db2.gz IULZTDKMPBUWDF-UHFFFAOYSA-N -1 1 185.252 1.125 50 0 ADAAMM CC(C)(C)c1n[n-]c(=S)[nH]1 9458253 166386805 /nfs/dbraw/zinc/38/68/05/166386805.db2.gz HKLNUWXQCMKCNX-UHFFFAOYSA-N -1 1 157.242 1.391 50 0 in-vitro ADAAMM CC(C)(C)n1cn[n-]c1=S 15923450 166391889 /nfs/dbraw/zinc/39/18/89/166391889.db2.gz REKNDUSQAVVPII-UHFFFAOYSA-N -1 1 157.242 1.696 50 0 ADAAMM CCCNc1cc(C(=O)[O-])ccn1 19844543 167005816 /nfs/dbraw/zinc/00/58/16/167005816.db2.gz PZWGBONJHOBLRM-UHFFFAOYSA-N -1 1 180.207 1.602 50 0 ADAAMM CCCNn1c(C)n[n-]c1=S 12396540 167008376 /nfs/dbraw/zinc/00/83/76/167008376.db2.gz DBBFZDQQJDWSKD-UHFFFAOYSA-N -1 1 172.257 1.203 50 0 in-vitro ADAAMM CCCSc1nc(C)cc(=O)[n-]1 8628360 167025647 /nfs/dbraw/zinc/02/56/47/167025647.db2.gz LLFARFYEGBEUFC-UHFFFAOYSA-N -1 1 184.264 1.580 50 0 ADAAMM CCCSc1nc(O)cc(=O)[n-]1 12437136 167027564 /nfs/dbraw/zinc/02/75/64/167027564.db2.gz JNDANYQUROGPBP-UHFFFAOYSA-N -1 1 186.236 1.390 50 0 ADAAMM CCCSc1nccc(=O)[n-]1 17946278 167027667 /nfs/dbraw/zinc/02/76/67/167027667.db2.gz BZNZMDBBTRVRQI-UHFFFAOYSA-N -1 1 170.237 1.272 50 0 ADAAMM CCC[C@@H](C)CC(C(=O)[O-])C(=O)O 44126816 167029358 /nfs/dbraw/zinc/02/93/58/167029358.db2.gz LKNWVWHIXKBEOZ-ZCFIWIBFSA-N -1 1 188.223 1.598 50 0 ADAAMM CCC[C@H](C)CC(C(=O)[O-])C(=O)O 44126820 167063274 /nfs/dbraw/zinc/06/32/74/167063274.db2.gz LKNWVWHIXKBEOZ-LURJTMIESA-N -1 1 188.223 1.598 50 0 ADAAMM CCCc1cc(=O)[n-]c(SC)n1 5129291 167101069 /nfs/dbraw/zinc/10/10/69/167101069.db2.gz ICULGBASIPYTCI-UHFFFAOYSA-N -1 1 184.264 1.444 50 0 in-vitro ADAAMM CCCc1cc(=O)[n-]c(SCC)n1 8577827 167101702 /nfs/dbraw/zinc/10/17/02/167101702.db2.gz USYJPURHWWPPBO-UHFFFAOYSA-N -1 1 198.291 1.834 50 0 ADAAMM CCCn1c(CC)n[n-]c1=S 2569116 167117787 /nfs/dbraw/zinc/11/77/87/167117787.db2.gz RJENIRVSJZXHDV-UHFFFAOYSA-N -1 1 171.269 1.913 50 0 ADAAMM CCCn1cn[n-]c1=S 20583527 167121653 /nfs/dbraw/zinc/12/16/53/167121653.db2.gz CCHHCDJJRLONST-UHFFFAOYSA-N -1 1 143.215 1.351 50 0 ADAAMM CCNC(=O)c1cc(Cl)ccc1[O-] 12976286 167251955 /nfs/dbraw/zinc/25/19/55/167251955.db2.gz BVZXRECCTPCIJU-UHFFFAOYSA-N -1 1 199.637 1.795 50 0 ADAAMM CCNC(=O)c1cc([O-])cc(F)c1 261494308 167252055 /nfs/dbraw/zinc/25/20/55/167252055.db2.gz UPUPOQPJXBEBDC-UHFFFAOYSA-N -1 1 183.182 1.281 50 0 ADAAMM CCNC(=O)c1ccc([O-])cc1Cl 238258950 167253575 /nfs/dbraw/zinc/25/35/75/167253575.db2.gz JGVYOQONITUJGN-UHFFFAOYSA-N -1 1 199.637 1.795 50 0 ADAAMM CCNC(=O)c1ccc(Cl)cc1[O-] 12976287 167253953 /nfs/dbraw/zinc/25/39/53/167253953.db2.gz CEKXTFVRFLZFOB-UHFFFAOYSA-N -1 1 199.637 1.795 50 0 ADAAMM CC[N-]C(=S)SCC 38324811 167255331 /nfs/dbraw/zinc/25/53/31/167255331.db2.gz BYYRORLJHHLQQU-UHFFFAOYSA-N -1 1 149.284 1.634 50 0 ADAAMM CCNc1cc(C(=O)[O-])ccn1 19844632 167307355 /nfs/dbraw/zinc/30/73/55/167307355.db2.gz HFGOWYHBNSTZBF-UHFFFAOYSA-N -1 1 166.180 1.212 50 0 in-vitro ADAAMM CCOC(=O)c1c[n-]c(Cl)n1 95644345 167367619 /nfs/dbraw/zinc/36/76/19/167367619.db2.gz CJGBKXHTHPXYPP-UHFFFAOYSA-N -1 1 174.587 1.240 50 0 ADAAMM CCOC(=O)c1cc(Cl)n[n-]1 72190597 167368540 /nfs/dbraw/zinc/36/85/40/167368540.db2.gz WXRAGHWFXPRSLV-UHFFFAOYSA-N -1 1 174.587 1.240 50 0 in-vitro ADAAMM CCOC(=O)c1cc(Cl)[n-]n1 72190597 167368542 /nfs/dbraw/zinc/36/85/42/167368542.db2.gz WXRAGHWFXPRSLV-UHFFFAOYSA-N -1 1 174.587 1.240 50 0 in-vitro ADAAMM CCOC(=O)c1ccc([O-])c(C=O)c1 1705285 167371131 /nfs/dbraw/zinc/37/11/31/167371131.db2.gz WOANOAGQWVVXQR-UHFFFAOYSA-N -1 1 194.186 1.381 50 0 ADAAMM CCOC(=O)c1ccc([O-])cc1F 47202831 167372882 /nfs/dbraw/zinc/37/28/82/167372882.db2.gz MWKPJOZJIAQHTB-UHFFFAOYSA-N -1 1 184.166 1.708 50 0 in-vitro ADAAMM CCOC(=O)c1ccc([O-])c(F)c1 34140817 167372970 /nfs/dbraw/zinc/37/29/70/167372970.db2.gz QEOZGTBBNDHZSK-UHFFFAOYSA-N -1 1 184.166 1.708 50 0 ADAAMM CCOC(=O)c1nc2ccccc2[n-]1 16696969 167378644 /nfs/dbraw/zinc/37/86/44/167378644.db2.gz NMYSVCYIPOCLEC-UHFFFAOYSA-N -1 1 190.202 1.740 50 0 in-vitro ADAAMM CCOC(=O)c1[n-]cnc1Cl 1414334 167379010 /nfs/dbraw/zinc/37/90/10/167379010.db2.gz FHMKYTDEGLFVSL-UHFFFAOYSA-N -1 1 174.587 1.240 50 0 ADAAMM CCOC(=O)c1nc[n-]c1Cl 1414334 167379013 /nfs/dbraw/zinc/37/90/13/167379013.db2.gz FHMKYTDEGLFVSL-UHFFFAOYSA-N -1 1 174.587 1.240 50 0 ADAAMM CCOC(OCC)c1ncccc1[O-] 95616381 167380901 /nfs/dbraw/zinc/38/09/01/167380901.db2.gz SBJGGTOTDDEYPE-UHFFFAOYSA-N -1 1 197.234 1.859 50 0 in-vitro ADAAMM CCSc1nc2[nH]cnc2c(=O)[n-]1 5799708 167439912 /nfs/dbraw/zinc/43/99/12/167439912.db2.gz FTPQNOWCFJWHKS-UHFFFAOYSA-N -1 1 196.235 1.171 50 0 ADAAMM CCSc1nc(C)c(CC)c(=O)[n-]1 16621972 167441210 /nfs/dbraw/zinc/44/12/10/167441210.db2.gz QAIYQCOEXYRPRM-UHFFFAOYSA-N -1 1 198.291 1.753 50 0 ADAAMM CC[C@H](C)[C@@H]1N[C@H](C(=O)[O-])CS1 35572332 167628100 /nfs/dbraw/zinc/62/81/00/167628100.db2.gz VFUSLWYDMLQHQH-LYFYHCNISA-N -1 1 189.280 1.148 50 0 in-vitro ADAAMM CNC(=O)c1ccc(Cl)cc1[O-] 19837280 167976431 /nfs/dbraw/zinc/97/64/31/167976431.db2.gz VKNWWGNSQVVVAK-UHFFFAOYSA-N -1 1 185.610 1.405 50 0 ADAAMM CNc1nc(C)ccc1C(=O)[O-] 2525575 168069779 /nfs/dbraw/zinc/06/97/79/168069779.db2.gz UBKYMSYGVDXKCI-UHFFFAOYSA-N -1 1 166.180 1.130 50 0 in-vitro ADAAMM COC(=O)[N-]C(=O)OC(C)(C)C 2379606 168101915 /nfs/dbraw/zinc/10/19/15/168101915.db2.gz BPECCYFUJCNQOR-UHFFFAOYSA-N -1 1 175.184 1.278 50 0 in-vitro ADAAMM COC(=O)c1c([O-])cc(F)cc1F 38532039 168127283 /nfs/dbraw/zinc/12/72/83/168127283.db2.gz HBQNRBLKVLSSMK-UHFFFAOYSA-N -1 1 188.129 1.457 50 0 in-vitro ADAAMM COC(=O)c1c(F)ccc(F)c1[O-] 47202348 168127570 /nfs/dbraw/zinc/12/75/70/168127570.db2.gz ZQDXNCXFLSCPED-UHFFFAOYSA-N -1 1 188.129 1.457 50 0 in-vitro ADAAMM COC(=O)c1cc2nc(C)sc2[n-]1 9691699 168130567 /nfs/dbraw/zinc/13/05/67/168130567.db2.gz MBPHGERLDKUERE-UHFFFAOYSA-N -1 1 196.231 1.719 50 0 ADAAMM COC(=O)c1cc2oc(C=O)cc2[n-]1 19928612 168131074 /nfs/dbraw/zinc/13/10/74/168131074.db2.gz RDJJCRWCUARXEE-UHFFFAOYSA-N -1 1 193.158 1.360 50 0 ADAAMM COC(=O)c1ccc([O-])c(F)c1 2558779 168131943 /nfs/dbraw/zinc/13/19/43/168131943.db2.gz IYUSGKSCDUJSKS-UHFFFAOYSA-N -1 1 170.139 1.318 50 0 in-vitro ADAAMM COC(=O)c1ccc([O-])cc1F 47202371 168132054 /nfs/dbraw/zinc/13/20/54/168132054.db2.gz WYSPMXSNCAFCFV-UHFFFAOYSA-N -1 1 170.139 1.318 50 0 ADAAMM COC(=O)c1ccc([O-])cc1Cl 2529202 168132141 /nfs/dbraw/zinc/13/21/41/168132141.db2.gz BJZFMXJQJZUATE-UHFFFAOYSA-N -1 1 186.594 1.832 50 0 in-vitro ADAAMM COC(=O)c1ccc(Cl)c([O-])c1 36459219 168133072 /nfs/dbraw/zinc/13/30/72/168133072.db2.gz JTYWGSFSTNIJTA-UHFFFAOYSA-N -1 1 186.594 1.832 50 0 ADAAMM COC(=O)c1ccnc(Cl)c1[O-] 2525007 168133908 /nfs/dbraw/zinc/13/39/08/168133908.db2.gz JCKFGSCXRTWJGI-UHFFFAOYSA-N -1 1 187.582 1.227 50 0 ADAAMM COC(=O)c1cccc2[nH][n-]c(=O)c12 43220641 168134230 /nfs/dbraw/zinc/13/42/30/168134230.db2.gz ACEDLUKCUDYAAB-UHFFFAOYSA-N -1 1 192.174 1.055 50 0 in-vitro ADAAMM COC(=O)c1cccc([O-])c1Cl 95093315 168134634 /nfs/dbraw/zinc/13/46/34/168134634.db2.gz GREOJHHAAXRYGY-UHFFFAOYSA-N -1 1 186.594 1.832 50 0 ADAAMM COC(=O)c1nc2ccccc2[n-]1 2541022 168137123 /nfs/dbraw/zinc/13/71/23/168137123.db2.gz LKUBWDNDGBVKFK-UHFFFAOYSA-N -1 1 176.175 1.350 50 0 in-vitro ADAAMM COC(=O)c1[n-]nc2c(F)cccc12 71790226 168137511 /nfs/dbraw/zinc/13/75/11/168137511.db2.gz ILIKHLPMOCBIRX-UHFFFAOYSA-N -1 1 194.165 1.489 50 0 in-vitro ADAAMM COC(=O)c1nc2cc(F)ccc2[n-]1 85210729 168137935 /nfs/dbraw/zinc/13/79/35/168137935.db2.gz KRUUHHRJIZQRSR-UHFFFAOYSA-N -1 1 194.165 1.489 50 0 in-vitro ADAAMM COC(=O)c1nc2ccc(F)cc2[n-]1 85210729 168137936 /nfs/dbraw/zinc/13/79/36/168137936.db2.gz KRUUHHRJIZQRSR-UHFFFAOYSA-N -1 1 194.165 1.489 50 0 in-vitro ADAAMM COCC(=O)c1ccc([O-])cc1 13480979 168150373 /nfs/dbraw/zinc/15/03/73/168150373.db2.gz HUXGFSJRCMJOAK-UHFFFAOYSA-N -1 1 166.176 1.221 50 0 in-vitro ADAAMM COc1c([O-])[nH]c2ccccc2c1=O 264599 168225778 /nfs/dbraw/zinc/22/57/78/168225778.db2.gz RWEKAFBWZRTGBL-UHFFFAOYSA-N -1 1 191.186 1.242 50 0 ADAAMM COc1cc(C(C)=O)c(F)cc1[O-] 36533712 168228668 /nfs/dbraw/zinc/22/86/68/168228668.db2.gz JTOSXEWSXIZJGX-UHFFFAOYSA-N -1 1 184.166 1.743 50 0 in-vitro ADAAMM COc1cc(C(C)=O)cc(OC)c1[O-] 156899 168228928 /nfs/dbraw/zinc/22/89/28/168228928.db2.gz OJOBTAOGJIWAGB-UHFFFAOYSA-N -1 1 196.202 1.612 50 0 in-vitro,metabolite ADAAMM COc1cc(C=O)ccc1[O-] 2567933 168232311 /nfs/dbraw/zinc/23/23/11/168232311.db2.gz MWOOGOJBHIARFG-UHFFFAOYSA-N -1 1 152.149 1.213 50 0 endogenous,in-man ADAAMM COc1cc(C=O)c([O-])c(C=O)c1 3208800 168232871 /nfs/dbraw/zinc/23/28/71/168232871.db2.gz OVNKSOTVZGNSRK-UHFFFAOYSA-N -1 1 180.159 1.026 50 0 ADAAMM COc1cc(F)c([O-])cc1F 6380448 168236185 /nfs/dbraw/zinc/23/61/85/168236185.db2.gz UISDEEUTKIWISC-UHFFFAOYSA-N -1 1 160.119 1.679 50 0 in-vitro ADAAMM COc1cc([O-])cc(O)c1C(C)=O 14774720 168236717 /nfs/dbraw/zinc/23/67/17/168236717.db2.gz IETZAWFZIAOWQX-UHFFFAOYSA-N -1 1 182.175 1.309 50 0 endogenous,in-man ADAAMM COc1cc([O-])cc(OC)c1C=O 2379824 168236806 /nfs/dbraw/zinc/23/68/06/168236806.db2.gz HZWPJAZIRZFCGX-UHFFFAOYSA-N -1 1 182.175 1.222 50 0 in-vitro ADAAMM COc1cc([O-])ccc1C(C)=O 4166509 168237225 /nfs/dbraw/zinc/23/72/25/168237225.db2.gz XPHIPEXPAGCEBM-UHFFFAOYSA-N -1 1 166.176 1.603 50 0 biogenic,in-vitro ADAAMM COc1cc([O-])c(C=O)c(Cl)c1 96024900 168237829 /nfs/dbraw/zinc/23/78/29/168237829.db2.gz XLXMDMGOYNUVQL-UHFFFAOYSA-N -1 1 186.594 1.867 50 0 in-vitro ADAAMM COc1cc([O-])c(C=O)cc1Cl 62701890 168238085 /nfs/dbraw/zinc/23/80/85/168238085.db2.gz ZZMHVBPSRKMWLT-UHFFFAOYSA-N -1 1 186.594 1.867 50 0 in-vitro ADAAMM COc1cc(OC)[n-]c(=S)n1 2567584 168239291 /nfs/dbraw/zinc/23/92/91/168239291.db2.gz PCVRHOZHSQQRMC-UHFFFAOYSA-N -1 1 172.209 1.156 50 0 in-vitro ADAAMM COc1ccc(-c2cc(=O)[nH][n-]2)cc1 328139 168242121 /nfs/dbraw/zinc/24/21/21/168242121.db2.gz SQXSXXRXAHKMEG-UHFFFAOYSA-N -1 1 190.202 1.791 50 0 ADAAMM COc1cc2[nH]ncc2cc1C(=O)[O-] 42689688 168243446 /nfs/dbraw/zinc/24/34/46/168243446.db2.gz YTPLCCONLYBFTE-UHFFFAOYSA-N -1 1 192.174 1.270 50 0 in-vitro ADAAMM COc1ccc(F)c([O-])c1F 2527830 168252939 /nfs/dbraw/zinc/25/29/39/168252939.db2.gz UOVAWRHEABQHGR-UHFFFAOYSA-N -1 1 160.119 1.679 50 0 in-vitro ADAAMM COc1ccc(N=O)c([O-])c1 38821552 168254046 /nfs/dbraw/zinc/25/40/46/168254046.db2.gz RNBFLAJNUZQUIK-UHFFFAOYSA-N -1 1 153.137 1.799 50 0 ADAAMM COc1ccc2nc(C(=O)[O-])[nH]c2c1 30677821 168266059 /nfs/dbraw/zinc/26/60/59/168266059.db2.gz GYPYWLKJBRSMIM-UHFFFAOYSA-N -1 1 192.174 1.270 50 0 in-vitro ADAAMM COc1ccc2[nH]c([O-])cc(=O)c2c1 95670344 168266232 /nfs/dbraw/zinc/26/62/32/168266232.db2.gz HBHIHNYMVBNMOI-UHFFFAOYSA-N -1 1 191.186 1.655 50 0 in-vitro ADAAMM COc1cccc2c(=O)cc([O-])[nH]c12 12341507 168273523 /nfs/dbraw/zinc/27/35/23/168273523.db2.gz ASLMYMBTHPUUJA-UHFFFAOYSA-N -1 1 191.186 1.655 50 0 ADAAMM COc1cccc2occ([O-])c12 32298149 168274128 /nfs/dbraw/zinc/27/41/28/168274128.db2.gz IVSCFNOAUOCHJV-UHFFFAOYSA-N -1 1 164.160 1.270 50 0 ADAAMM CSc1nc(C(C)(C)C)cc(=O)[n-]1 5037881 168313594 /nfs/dbraw/zinc/31/35/94/168313594.db2.gz IZCZBCKGRGGHQW-UHFFFAOYSA-N -1 1 198.291 1.789 50 0 ADAAMM CSc1nc(C(C)C)cc(=O)[n-]1 7343015 168313851 /nfs/dbraw/zinc/31/38/51/168313851.db2.gz WSBGKEVVRHNGOB-UHFFFAOYSA-N -1 1 184.264 1.615 50 0 ADAAMM CSc1nc2c(c(=O)[n-]1)CCCC2 18182127 168313981 /nfs/dbraw/zinc/31/39/81/168313981.db2.gz UCIOWMDHSRPCFY-UHFFFAOYSA-N -1 1 196.275 1.371 50 0 in-vitro ADAAMM CSc1nc(C)c(C)c(=O)[n-]1 17420782 168314064 /nfs/dbraw/zinc/31/40/64/168314064.db2.gz ZLKSFIQDRGDZCG-UHFFFAOYSA-N -1 1 170.237 1.109 50 0 ADAAMM CSc1nc(Cl)cc(=O)[n-]1 13597216 168314261 /nfs/dbraw/zinc/31/42/61/168314261.db2.gz YZLZVOIALLRHEJ-UHFFFAOYSA-N -1 1 176.628 1.145 50 0 ADAAMM CSc1nc(C(F)F)cc(=O)[n-]1 44831875 168314265 /nfs/dbraw/zinc/31/42/65/168314265.db2.gz DZDXRTFBLGDDJC-UHFFFAOYSA-N -1 1 192.190 1.842 50 0 in-vitro ADAAMM CSc1ncc(C(C)=O)c(=O)[n-]1 67601815 168316095 /nfs/dbraw/zinc/31/60/95/168316095.db2.gz OSHIUGGSPALBMW-UHFFFAOYSA-N -1 1 184.220 1.107 50 0 ADAAMM CSc1nc(=O)c2sccc2[n-]1 5177926 168316431 /nfs/dbraw/zinc/31/64/31/168316431.db2.gz OSEVYTJMMHAQGG-UHFFFAOYSA-N -1 1 198.272 1.707 50 0 ADAAMM C[C@@H](O)CC(=O)c1ccc([O-])cc1 394922 168389249 /nfs/dbraw/zinc/38/92/49/168389249.db2.gz VYNGWEOWCIYIDW-SSDOTTSWSA-N -1 1 180.203 1.346 50 0 ADAAMM Cc1cc(C=O)ccc1[O-] 2539478 168750369 /nfs/dbraw/zinc/75/03/69/168750369.db2.gz BAKYASSDAXQKKY-UHFFFAOYSA-N -1 1 136.150 1.513 50 0 in-vitro ADAAMM Cc1n[n-]c(=S)n1C1CC1 4206822 168923482 /nfs/dbraw/zinc/92/34/82/168923482.db2.gz KJVFLHXDFPUMSN-UHFFFAOYSA-N -1 1 155.226 1.584 50 0 in-vitro ADAAMM Cc1occc1-c1n[n-]c(=S)n1N 6682105 169008558 /nfs/dbraw/zinc/00/85/58/169008558.db2.gz BEVJTYQGSOGDTA-UHFFFAOYSA-N -1 1 196.235 1.223 50 0 ADAAMM Cc1oc(CN(C)C)cc1C(=O)[O-] 35432233 169008866 /nfs/dbraw/zinc/00/88/66/169008866.db2.gz MJCLFJRRSNLBFU-UHFFFAOYSA-N -1 1 183.207 1.348 50 0 ADAAMM Clc1ncc2nc(Cl)[n-]c2n1 4715273 169028571 /nfs/dbraw/zinc/02/85/71/169028571.db2.gz XDLJIIILKATPAQ-UHFFFAOYSA-N -1 1 189.005 1.660 50 0 ADAAMM Cn1c(C(C)(C)C)n[n-]c1=S 140076 169031774 /nfs/dbraw/zinc/03/17/74/169031774.db2.gz YATMLIUVWDNANG-UHFFFAOYSA-N -1 1 171.269 1.775 50 0 ADAAMM Cn1c(C2CC2)n[n-]c1=S 17957869 169031786 /nfs/dbraw/zinc/03/17/86/169031786.db2.gz GJFFNHYCAAALIV-UHFFFAOYSA-N -1 1 155.226 1.355 50 0 in-vitro ADAAMM Cn1c([C@H]2CCCO2)n[n-]c1=S 35324147 169034724 /nfs/dbraw/zinc/03/47/24/169034724.db2.gz CYUJFCTXMGDVBY-RXMQYKEDSA-N -1 1 185.252 1.329 50 0 ADAAMM Cn1c([C@@H]2CCCO2)n[n-]c1=S 35324144 169035344 /nfs/dbraw/zinc/03/53/44/169035344.db2.gz CYUJFCTXMGDVBY-YFKPBYRVSA-N -1 1 185.252 1.329 50 0 ADAAMM Cn1c(C(F)(F)F)n[n-]c1=S 6072296 169035568 /nfs/dbraw/zinc/03/55/68/169035568.db2.gz HUZASKHMPBJXJP-UHFFFAOYSA-N -1 1 183.158 1.123 50 0 in-vitro ADAAMM Cn1c([O-])cc(=O)c2ccccc21 103644054 169035601 /nfs/dbraw/zinc/03/56/01/169035601.db2.gz VWRAQWACTKTNAO-UHFFFAOYSA-N -1 1 175.187 1.244 50 0 ADAAMM Cn1c(=O)cc([O-])c2ccccc21 103644054 169035603 /nfs/dbraw/zinc/03/56/03/169035603.db2.gz VWRAQWACTKTNAO-UHFFFAOYSA-N -1 1 175.187 1.244 50 0 ADAAMM Cn1[n-]c(=O)cc1C(F)(F)F 1046981 169062597 /nfs/dbraw/zinc/06/25/97/169062597.db2.gz QEHXHKNBIGEWIH-UHFFFAOYSA-N -1 1 166.102 1.145 50 0 in-vitro ADAAMM Cn1ncc2c(=S)[n-]cnc21 1672982 169065710 /nfs/dbraw/zinc/06/57/10/169065710.db2.gz JFSLGAFJXFHPDH-UHFFFAOYSA-N -1 1 166.209 1.026 50 0 ADAAMM FC(F)(F)c1ccc(=S)[n-]n1 40546644 169073110 /nfs/dbraw/zinc/07/31/10/169073110.db2.gz JAEKOGFMAYOHIX-UHFFFAOYSA-N -1 1 180.154 1.784 50 0 in-vitro ADAAMM Fc1cnc(Cl)c2[nH]cnc12 34579604 169089151 /nfs/dbraw/zinc/08/91/51/169089151.db2.gz DULUTDRRRDVDRY-UHFFFAOYSA-N -1 1 171.562 1.750 50 0 ADAAMM N=Cc1cccc(C(=O)[O-])c1O 38176087 169144833 /nfs/dbraw/zinc/14/48/33/169144833.db2.gz LYCHQCXANCLPED-UHFFFAOYSA-N -1 1 165.148 1.088 50 0 ADAAMM NN=c1nc(-c2cccs2)[n-]s1 166751 169238339 /nfs/dbraw/zinc/23/83/39/169238339.db2.gz NCVBJRBPVNOUEF-UHFFFAOYSA-N -1 1 198.276 1.552 50 0 ADAAMM N[C@@H](C(=O)[O-])c1c(F)cccc1F 19505169 169241766 /nfs/dbraw/zinc/24/17/66/169241766.db2.gz UQFQFMHLBQOCLY-SSDOTTSWSA-N -1 1 187.145 1.049 50 0 in-vitro ADAAMM N[C@H](C(=O)[O-])c1c(F)cccc1F 16697779 169262662 /nfs/dbraw/zinc/26/26/62/169262662.db2.gz UQFQFMHLBQOCLY-ZETCQYMHSA-N -1 1 187.145 1.049 50 0 in-vitro ADAAMM Nc1cc(=O)[n-]c(-c2ccccc2)n1 330557 169284544 /nfs/dbraw/zinc/28/45/44/169284544.db2.gz PLBAPESPVBOCDW-UHFFFAOYSA-N -1 1 187.202 1.019 50 0 in-vitro ADAAMM Nc1cc(Cl)c([O-])cc1F 39129530 169284627 /nfs/dbraw/zinc/28/46/27/169284627.db2.gz ZWUMTSUDDKDGNV-UHFFFAOYSA-N -1 1 161.563 1.767 50 0 in-vitro ADAAMM Nc1cc(=O)oc2cc([O-])ccc12 5731227 169285394 /nfs/dbraw/zinc/28/53/94/169285394.db2.gz IDCAVENVBSHPOH-UHFFFAOYSA-N -1 1 177.159 1.081 50 0 ADAAMM Nc1cc(F)c([O-])c(Cl)c1 137696448 169286618 /nfs/dbraw/zinc/28/66/18/169286618.db2.gz KEODCIJNJZOHFD-UHFFFAOYSA-N -1 1 161.563 1.767 50 0 ADAAMM Nc1cc([O-])c(F)c(F)c1 91306000 169287726 /nfs/dbraw/zinc/28/77/26/169287726.db2.gz RIBBSUNCKQXGQU-UHFFFAOYSA-N -1 1 145.108 1.253 50 0 ADAAMM Nc1cc([O-])c(Cl)cc1F 167400 169288056 /nfs/dbraw/zinc/28/80/56/169288056.db2.gz AFZLCOLNTRPSIF-UHFFFAOYSA-N -1 1 161.563 1.767 50 0 in-vitro ADAAMM Nc1cc2ccc([O-])cc2oc1=O 72482120 169288621 /nfs/dbraw/zinc/28/86/21/169288621.db2.gz RQFHTIQNYJDJAH-UHFFFAOYSA-N -1 1 177.159 1.081 50 0 ADAAMM Nc1ccc(-c2cc(=O)[nH][n-]2)cc1 19089389 169290307 /nfs/dbraw/zinc/29/03/07/169290307.db2.gz CCALUSHDADKUJA-UHFFFAOYSA-N -1 1 175.191 1.365 50 0 in-vitro ADAAMM Nc1nc(-c2ccco2)nc(=S)[n-]1 6589192 169304577 /nfs/dbraw/zinc/30/45/77/169304577.db2.gz QDFDOYBRKYDLAD-UHFFFAOYSA-N -1 1 194.219 1.376 50 0 ADAAMM Nc1nc(C2CCC2)[n-]c(=S)n1 6603966 169304691 /nfs/dbraw/zinc/30/46/91/169304691.db2.gz SQLLSLHYUVDEFN-UHFFFAOYSA-N -1 1 182.252 1.384 50 0 ADAAMM Nc1nc2c([O-])cccc2o1 95931375 169306418 /nfs/dbraw/zinc/30/64/18/169306418.db2.gz LZTLRHAWJHOHON-UHFFFAOYSA-N -1 1 150.137 1.116 50 0 ADAAMM Nc1nc2c(cc1C(=O)[O-])CCCC2 4824244 169306503 /nfs/dbraw/zinc/30/65/03/169306503.db2.gz LDDVELARZBGXHQ-UHFFFAOYSA-N -1 1 192.218 1.241 50 0 in-vitro ADAAMM Nc1nc2cccc([O-])c2o1 108281969 169307582 /nfs/dbraw/zinc/30/75/82/169307582.db2.gz BLAGMESUCVVKBY-UHFFFAOYSA-N -1 1 150.137 1.116 50 0 ADAAMM Nc1nccc2cc(C(=O)[O-])ccc12 39083320 169309296 /nfs/dbraw/zinc/30/92/96/169309296.db2.gz VTVXNZDGWAZTCO-UHFFFAOYSA-N -1 1 188.186 1.515 50 0 in-vitro ADAAMM Nn1c(C2CCCCC2)n[n-]c1=S 6015943 169312620 /nfs/dbraw/zinc/31/26/20/169312620.db2.gz SAIDSKQFVRWPOQ-UHFFFAOYSA-N -1 1 198.295 1.702 50 0 in-vitro ADAAMM O=C(CF)c1ccc([O-])cc1 39054736 169319341 /nfs/dbraw/zinc/31/93/41/169319341.db2.gz GWZZQBNFCRWWLE-UHFFFAOYSA-N -1 1 154.140 1.544 50 0 ADAAMM O=C(CF)c1ccc([O-])cc1O 1465599 169321083 /nfs/dbraw/zinc/32/10/83/169321083.db2.gz QLSKYHNQQWZTLN-UHFFFAOYSA-N -1 1 170.139 1.250 50 0 ADAAMM O=C(NC1CC1)c1ccc([O-])cc1F 75908023 169325577 /nfs/dbraw/zinc/32/55/77/169325577.db2.gz ZNDLFYJJEGNDBN-UHFFFAOYSA-N -1 1 195.193 1.424 50 0 ADAAMM O=C(NC1CC1)c1cccc([O-])c1F 261493932 169326336 /nfs/dbraw/zinc/32/63/36/169326336.db2.gz MCKRQODPFLNADW-UHFFFAOYSA-N -1 1 195.193 1.424 50 0 ADAAMM O=C([N-]C1CCCC1)C(F)(F)F 2742093 169326834 /nfs/dbraw/zinc/32/68/34/169326834.db2.gz AVTGJGIQCGIZLJ-UHFFFAOYSA-N -1 1 181.157 1.608 50 0 ADAAMM O=C([N-]C1CCCCC1)C(F)(F)F 3165518 169327099 /nfs/dbraw/zinc/32/70/99/169327099.db2.gz NNIONFSOKOHXIB-UHFFFAOYSA-N -1 1 195.184 1.998 50 0 ADAAMM O=C([N-][C@@H]1CC=CCC1)C(F)(F)F 38220872 169331051 /nfs/dbraw/zinc/33/10/51/169331051.db2.gz BRUZPHLIKWLQMW-ZCFIWIBFSA-N -1 1 193.168 1.774 50 0 in-vitro ADAAMM O=C([N-][C@H]1CC=CCC1)C(F)(F)F 38220873 169332378 /nfs/dbraw/zinc/33/23/78/169332378.db2.gz BRUZPHLIKWLQMW-LURJTMIESA-N -1 1 193.168 1.774 50 0 in-vitro ADAAMM O=C([O-])CCc1n[nH]c2c1CCCC2 4453805 169338954 /nfs/dbraw/zinc/33/89/54/169338954.db2.gz FXWSNXDIXJGVBI-UHFFFAOYSA-N -1 1 194.234 1.306 50 0 in-vitro ADAAMM O=C([O-])CCc1ncc2ccccn12 19261575 169340304 /nfs/dbraw/zinc/34/03/04/169340304.db2.gz SPWLDFUZCBIONJ-UHFFFAOYSA-N -1 1 190.202 1.352 50 0 ADAAMM O=C([O-])Cc1ccc2nc[nH]c2c1 11567754 169344238 /nfs/dbraw/zinc/34/42/38/169344238.db2.gz KGMCJQLLJVFPSK-UHFFFAOYSA-N -1 1 176.175 1.190 50 0 ADAAMM O=C([O-])Cc1[nH]nc2ccccc12 14988209 169344339 /nfs/dbraw/zinc/34/43/39/169344339.db2.gz JEEDFPVACIKHEU-UHFFFAOYSA-N -1 1 176.175 1.190 50 0 in-vitro ADAAMM O=C([O-])Cc1n[nH]c2ccc(F)cc12 82893756 169344387 /nfs/dbraw/zinc/34/43/87/169344387.db2.gz MILWWVRZISGHQU-UHFFFAOYSA-N -1 1 194.165 1.329 50 0 in-vitro ADAAMM O=C([O-])[C@@H]1CCCN1Cc1ccco1 8699081 169346720 /nfs/dbraw/zinc/34/67/20/169346720.db2.gz XXBKDCCAYJJCBB-VIFPVBQESA-N -1 1 195.218 1.329 50 0 ADAAMM O=C([O-])[C@@H]1CCN1Cc1ccccc1 3880916 169348135 /nfs/dbraw/zinc/34/81/35/169348135.db2.gz WHUOCTPLGJOLFL-JTQLQIEISA-N -1 1 191.230 1.346 50 0 in-vitro ADAAMM O=C([O-])[C@@H]1CSC2(CCCC2)N1 5224054 169348623 /nfs/dbraw/zinc/34/86/23/169348623.db2.gz LNFDZRROXCWEQT-LURJTMIESA-N -1 1 187.264 1.046 50 0 ADAAMM O=C([O-])[C@H]1CCCN1Cc1ccco1 8699080 169352096 /nfs/dbraw/zinc/35/20/96/169352096.db2.gz XXBKDCCAYJJCBB-SECBINFHSA-N -1 1 195.218 1.329 50 0 ADAAMM O=C([O-])[C@H]1CCN1Cc1ccccc1 1754532 169352613 /nfs/dbraw/zinc/35/26/13/169352613.db2.gz WHUOCTPLGJOLFL-SNVBAGLBSA-N -1 1 191.230 1.346 50 0 in-vitro ADAAMM O=C([O-])[C@H]1CSC2(CCCC2)N1 5224061 169353744 /nfs/dbraw/zinc/35/37/44/169353744.db2.gz LNFDZRROXCWEQT-ZCFIWIBFSA-N -1 1 187.264 1.046 50 0 ADAAMM O=C([O-])c1c[nH]c2nccc(Cl)c12 19046167 169355248 /nfs/dbraw/zinc/35/52/48/169355248.db2.gz CFASASVVIOZGNK-UHFFFAOYSA-N -1 1 196.593 1.915 50 0 in-vitro ADAAMM O=C([O-])c1cnc2[nH]cccc1-2 12955868 169355648 /nfs/dbraw/zinc/35/56/48/169355648.db2.gz KYBIRFFGAIFLPM-UHFFFAOYSA-N -1 1 162.148 1.261 50 0 in-vitro ADAAMM O=C([O-])c1c[nH]c2cc(Cl)ncc12 14986200 169355710 /nfs/dbraw/zinc/35/57/10/169355710.db2.gz RMSBIZUSTXPPBW-UHFFFAOYSA-N -1 1 196.593 1.915 50 0 in-vitro ADAAMM O=C([O-])c1cnc2ccc[nH]c1-2 20596503 169355713 /nfs/dbraw/zinc/35/57/13/169355713.db2.gz VAQUJLYRUQNSEV-UHFFFAOYSA-N -1 1 162.148 1.261 50 0 in-vitro ADAAMM O=C([O-])c1cc2ccc(Cl)nc2[nH]1 30678351 169356257 /nfs/dbraw/zinc/35/62/57/169356257.db2.gz MFMDNNLHOKXYLL-UHFFFAOYSA-N -1 1 196.593 1.915 50 0 in-vitro ADAAMM O=C([O-])c1cc(F)c(O)c(Cl)c1 95829720 169356302 /nfs/dbraw/zinc/35/63/02/169356302.db2.gz ISRQCNONLNOPTB-UHFFFAOYSA-N -1 1 190.557 1.883 50 0 in-vitro ADAAMM O=C([O-])c1cc2c(Cl)nc[nH]c-2n1 35269900 169356347 /nfs/dbraw/zinc/35/63/47/169356347.db2.gz NXTZXTJRFVPNNX-UHFFFAOYSA-N -1 1 197.581 1.310 50 0 ADAAMM O=C([O-])c1cc(F)cc2[nH]cnc12 36379567 169356412 /nfs/dbraw/zinc/35/64/12/169356412.db2.gz QYORNABIQXMJPL-UHFFFAOYSA-N -1 1 180.138 1.400 50 0 in-vitro ADAAMM O=C([O-])c1cc(F)c(O)c(F)c1F 26892889 169356624 /nfs/dbraw/zinc/35/66/24/169356624.db2.gz FKTSVSIMQRELDT-UHFFFAOYSA-N -1 1 192.092 1.508 50 0 in-vitro ADAAMM O=C([O-])c1cc(Cl)c2nc[nH]c2c1 73633876 169356703 /nfs/dbraw/zinc/35/67/03/169356703.db2.gz LSPCUMSBOIRTTP-UHFFFAOYSA-N -1 1 196.593 1.915 50 0 ADAAMM O=C([O-])c1cc(OC2CCCC2)n[nH]1 72209323 169356722 /nfs/dbraw/zinc/35/67/22/169356722.db2.gz QCONVCDRPHLSGJ-UHFFFAOYSA-N -1 1 196.206 1.429 50 0 in-vitro ADAAMM O=C([O-])c1cc(Cl)cc2nc[nH]c12 4202575 169356776 /nfs/dbraw/zinc/35/67/76/169356776.db2.gz PLUIBRICHWAFJL-UHFFFAOYSA-N -1 1 196.593 1.915 50 0 ADAAMM O=C([O-])c1cc2nc(Cl)ccc2[nH]1 38212724 169357557 /nfs/dbraw/zinc/35/75/57/169357557.db2.gz LTAXMSVURJPVQV-UHFFFAOYSA-N -1 1 196.593 1.915 50 0 in-vitro ADAAMM O=C([O-])c1ccc(-c2nnc[nH]2)cc1 4384225 169357723 /nfs/dbraw/zinc/35/77/23/169357723.db2.gz BNQHSXYQJHXBMM-UHFFFAOYSA-N -1 1 189.174 1.170 50 0 in-vitro ADAAMM O=C([O-])c1cccc2nc[nH]c12 6732190 169358666 /nfs/dbraw/zinc/35/86/66/169358666.db2.gz VVQNAFBGAWCMLU-UHFFFAOYSA-N -1 1 162.148 1.261 50 0 in-vitro ADAAMM O=C([O-])c1cccc2[nH]ncc12 6751615 169358796 /nfs/dbraw/zinc/35/87/96/169358796.db2.gz KGKZHHIUOZGUNP-UHFFFAOYSA-N -1 1 162.148 1.261 50 0 in-vitro ADAAMM O=C([O-])c1cnc(Cl)c(O)c1 82399551 169359106 /nfs/dbraw/zinc/35/91/06/169359106.db2.gz ADPSGDNEIGPGEW-UHFFFAOYSA-N -1 1 173.555 1.139 50 0 in-vitro ADAAMM O=C([O-])c1c[nH]c2ccccc2c1=O 8602789 169359311 /nfs/dbraw/zinc/35/93/11/169359311.db2.gz ILNJBIQQAIIMEY-UHFFFAOYSA-N -1 1 189.170 1.639 50 0 biogenic ADAAMM O=C(O)c1c[n-]c2ccccc2c1=O 8602789 169359313 /nfs/dbraw/zinc/35/93/13/169359313.db2.gz ILNJBIQQAIIMEY-UHFFFAOYSA-N -1 1 189.170 1.639 50 0 biogenic ADAAMM O=C(c1ccc([O-])cc1)C1CC1 730505 169363113 /nfs/dbraw/zinc/36/31/13/169363113.db2.gz GVBHKNVCIKUPCZ-UHFFFAOYSA-N -1 1 162.188 1.985 50 0 in-vitro ADAAMM O=c1cc(-c2ccc(F)cc2)[n-][nH]1 100088307 169368288 /nfs/dbraw/zinc/36/82/88/169368288.db2.gz SEYNJJPUECXGPO-UHFFFAOYSA-N -1 1 178.166 1.050 50 0 in-vitro ADAAMM O=c1cc[n-]n1-c1ccccc1F 100559039 169369244 /nfs/dbraw/zinc/36/92/44/169369244.db2.gz WRWLZHMQBDBDLF-UHFFFAOYSA-N -1 1 178.166 1.548 50 0 in-vitro ADAAMM O=c1cc[n-]n1-c1ccccc1 100003569 169369288 /nfs/dbraw/zinc/36/92/88/169369288.db2.gz FTCOWMWIZNVSPP-UHFFFAOYSA-N -1 1 160.176 1.409 50 0 ADAAMM O=c1cc[n-]n1-c1ccc(F)cc1 100472306 169369809 /nfs/dbraw/zinc/36/98/09/169369809.db2.gz MMUTYAHOABILOA-UHFFFAOYSA-N -1 1 178.166 1.548 50 0 in-vitro ADAAMM O=c1cc[n-]n1Cc1ccccc1 100023595 169369918 /nfs/dbraw/zinc/36/99/18/169369918.db2.gz XJAUHTBASOUGHV-UHFFFAOYSA-N -1 1 174.203 1.405 50 0 in-vitro ADAAMM O=C1CCCc2cc([O-])ccc21 4108295 169372787 /nfs/dbraw/zinc/37/27/87/169372787.db2.gz FNSQPQKPPGALFA-UHFFFAOYSA-N -1 1 162.188 1.911 50 0 in-vitro ADAAMM O=C1CCOc2cc([O-])ccc21 35570235 169375104 /nfs/dbraw/zinc/37/51/04/169375104.db2.gz XJWBVGDAFGVJEG-UHFFFAOYSA-N -1 1 164.160 1.357 50 0 in-vitro ADAAMM O=C1CCc2cc([O-])ccc21 403326 169377273 /nfs/dbraw/zinc/37/72/73/169377273.db2.gz ZRKQOVXGDIZYDS-UHFFFAOYSA-N -1 1 148.161 1.521 50 0 biogenic,in-vitro ADAAMM O=C1CCc2cc(F)c([O-])cc21 39952303 169377896 /nfs/dbraw/zinc/37/78/96/169377896.db2.gz YRHPPGLYOYCXOT-UHFFFAOYSA-N -1 1 166.151 1.660 50 0 ADAAMM [O-]c1coc2c(F)cc(F)cc12 16083120 169379154 /nfs/dbraw/zinc/37/91/54/169379154.db2.gz NDTRFIWOECAMAC-UHFFFAOYSA-N -1 1 170.114 1.540 50 0 ADAAMM [O-]c1coc2c(F)cccc12 16083119 169379528 /nfs/dbraw/zinc/37/95/28/169379528.db2.gz QTJZNVDJUDKRHG-UHFFFAOYSA-N -1 1 152.124 1.401 50 0 in-vitro ADAAMM [O-]c1coc2cccc(Cl)c12 71614279 169379895 /nfs/dbraw/zinc/37/98/95/169379895.db2.gz HHLDAXYTRQJRAK-UHFFFAOYSA-N -1 1 168.579 1.915 50 0 in-vitro ADAAMM O=C1Cc2cccc(Cl)c2C(=O)[N-]1 299804023 169383951 /nfs/dbraw/zinc/38/39/51/169383951.db2.gz RUMKNVLZVUGBOZ-UHFFFAOYSA-N -1 1 195.605 1.153 50 0 ADAAMM O=C1[N-]C(=O)C(=Cc2ccc[nH]2)S1 4110273 169384314 /nfs/dbraw/zinc/38/43/14/169384314.db2.gz ICMNICLEYKAVEB-GQCTYLIASA-N -1 1 194.215 1.339 50 0 ADAAMM O=C1[N-]C(=O)C(=Cc2ccco2)S1 1231345 169384364 /nfs/dbraw/zinc/38/43/64/169384364.db2.gz OZIVFRZKBDVKEO-XQRVVYSFSA-N -1 1 195.199 1.604 50 0 ADAAMM O=C1[N-]C(=O)C(=Cc2ccc[nH]2)S1 5552801 169384455 /nfs/dbraw/zinc/38/44/55/169384455.db2.gz ICMNICLEYKAVEB-XQRVVYSFSA-N -1 1 194.215 1.339 50 0 ADAAMM O=C1[N-]C(=O)C(=Cc2ccco2)S1 1231344 169384485 /nfs/dbraw/zinc/38/44/85/169384485.db2.gz OZIVFRZKBDVKEO-GQCTYLIASA-N -1 1 195.199 1.604 50 0 ADAAMM O=C1[N-]C(=O)c2c(Cl)cccc21 1634272 169384660 /nfs/dbraw/zinc/38/46/60/169384660.db2.gz APOAEMIYHVGWEZ-UHFFFAOYSA-N -1 1 181.578 1.224 50 0 in-vitro ADAAMM O=C1[N-]c2c(ccc(Cl)c2F)C1=O 20472491 169389103 /nfs/dbraw/zinc/38/91/03/169389103.db2.gz KPIXRLPJNJURAJ-UHFFFAOYSA-N -1 1 199.568 1.614 50 0 in-vitro ADAAMM O=C1[N-]c2c(ccc(F)c2F)C1=O 40230449 169389188 /nfs/dbraw/zinc/38/91/88/169389188.db2.gz FFHXSUOLKDGHLA-UHFFFAOYSA-N -1 1 183.113 1.100 50 0 in-vitro ADAAMM O=C1[N-]c2c(F)ccc(F)c2C1=O 19261470 169389191 /nfs/dbraw/zinc/38/91/91/169389191.db2.gz ZHGOEPJMKPVIRT-UHFFFAOYSA-N -1 1 183.113 1.100 50 0 in-vitro ADAAMM O=C1[N-]c2c(F)ccc(Cl)c2C1=O 20282176 169389634 /nfs/dbraw/zinc/38/96/34/169389634.db2.gz JGPDIMCZEPIIMI-UHFFFAOYSA-N -1 1 199.568 1.614 50 0 in-vitro ADAAMM [O-]c1c(F)cc(CO)cc1F 39088842 169437452 /nfs/dbraw/zinc/43/74/52/169437452.db2.gz GKBXKARGOXJKOD-UHFFFAOYSA-N -1 1 160.119 1.163 50 0 in-vitro ADAAMM O=c1cc(-c2ccc(F)cc2)[n-][nH]1 969452 170995699 /nfs/dbraw/zinc/99/56/99/170995699.db2.gz JNAVDEVLXWZSMI-UHFFFAOYSA-N -1 1 178.166 1.921 50 0 ADAAMM O=[P@H]([O-])CCc1ccco1 2279015 171004748 /nfs/dbraw/zinc/00/47/48/171004748.db2.gz BMAMUNOQSHYWRH-UHFFFAOYSA-N -1 1 160.109 1.289 50 0 ADAAMM O=Cc1cccc(F)c1[O-] 2242717 171004986 /nfs/dbraw/zinc/00/49/86/171004986.db2.gz NWDHTEIVMDYWQJ-UHFFFAOYSA-N -1 1 140.113 1.344 50 0 in-vitro ADAAMM Cc1ccnc(Cl)c1[O-] 2526741 171005999 /nfs/dbraw/zinc/00/59/99/171005999.db2.gz KLEQEGMDNINOTL-UHFFFAOYSA-N -1 1 143.573 1.749 50 0 in-vitro ADAAMM CCOC=C1SC(=S)[N-]C1=O 2799761 171008831 /nfs/dbraw/zinc/00/88/31/171008831.db2.gz BPNCBJFIFVKUAA-ONEGZZNKSA-N -1 1 189.261 1.853 50 0 ADAAMM O=[P@H]([O-])c1ccc(Cl)cc1 3165596 171009270 /nfs/dbraw/zinc/00/92/70/171009270.db2.gz OTPXZHNAMQSFOB-UHFFFAOYSA-N -1 1 176.539 1.432 50 0 ADAAMM [O-]C(C(F)(F)F)C(F)(F)F 3860857 171010272 /nfs/dbraw/zinc/01/02/72/171010272.db2.gz BYEAHWXPCBROCE-UHFFFAOYSA-N -1 1 168.036 1.472 50 0 world ADAAMM O=[P@H]([O-])Cc1ccccc1 3958319 171010956 /nfs/dbraw/zinc/01/09/56/171010956.db2.gz PHIBEYMUALDAQI-UHFFFAOYSA-N -1 1 156.121 1.654 50 0 ADAAMM Cc1ccccc1C[P@](=O)([O-])O 4268695 171012443 /nfs/dbraw/zinc/01/24/43/171012443.db2.gz LGLVXZBJGHANDM-UHFFFAOYSA-N -1 1 186.147 1.673 50 0 ADAAMM O=C([O-])c1cccc(-c2nnc[nH]2)c1 4384224 171012821 /nfs/dbraw/zinc/01/28/21/171012821.db2.gz SCWSKIDSSDPELO-UHFFFAOYSA-N -1 1 189.174 1.170 50 0 in-vitro ADAAMM O=C([O-])c1nc2ccc(F)cc2[nH]1 4453806 171013002 /nfs/dbraw/zinc/01/30/02/171013002.db2.gz TYXHLKWWJIWESF-UHFFFAOYSA-N -1 1 180.138 1.400 50 0 in-vitro ADAAMM O=[P@H]([O-])[C@H](O)/C=C/c1ccccc1 5092552 171015395 /nfs/dbraw/zinc/01/53/95/171015395.db2.gz URSVXSYIZOAODU-UCUJLANTSA-N -1 1 198.158 1.485 50 0 ADAAMM O=[P@H]([O-])[C@@H](O)/C=C/c1ccccc1 5092553 171015753 /nfs/dbraw/zinc/01/57/53/171015753.db2.gz URSVXSYIZOAODU-XCODYQFDSA-N -1 1 198.158 1.485 50 0 ADAAMM O=c1[n-]c(=S)[nH]cc1Cl 6565555 171020499 /nfs/dbraw/zinc/02/04/99/171020499.db2.gz PPZCMIFVHYZLQV-UHFFFAOYSA-N -1 1 162.601 1.124 50 0 ADAAMM S=c1ccc(Cl)n[n-]1 8616233 171021894 /nfs/dbraw/zinc/02/18/94/171021894.db2.gz ABQHEWLZYZQXHY-UHFFFAOYSA-N -1 1 146.602 1.419 50 0 in-vitro ADAAMM S=c1[n-]nc(C2CCCC2)[nH]1 9458269 171022790 /nfs/dbraw/zinc/02/27/90/171022790.db2.gz HGDXTQPSTSDWCC-UHFFFAOYSA-N -1 1 169.253 1.751 50 0 ADAAMM O=Cc1cccc([O-])c1Cl 12956540 171026274 /nfs/dbraw/zinc/02/62/74/171026274.db2.gz SEEAPLJEIJXFFU-UHFFFAOYSA-N -1 1 156.568 1.858 50 0 in-vitro ADAAMM O=Cc1ccc(Cl)c([O-])c1 13386179 171027726 /nfs/dbraw/zinc/02/77/26/171027726.db2.gz UJAFGNAOINNEKQ-UHFFFAOYSA-N -1 1 156.568 1.858 50 0 in-vitro ADAAMM O=c1c2ccccc2[nH]c(=S)n1[O-] 13571074 171028247 /nfs/dbraw/zinc/02/82/47/171028247.db2.gz GXMNHWSONIRHBD-UHFFFAOYSA-N -1 1 194.215 1.296 50 0 ADAAMM O=C([O-])c1nc2ccc(Cl)cc2[nH]1 13821233 171028452 /nfs/dbraw/zinc/02/84/52/171028452.db2.gz NZIHMSYSZRFUQJ-UHFFFAOYSA-N -1 1 196.593 1.915 50 0 in-vitro ADAAMM S=c1[n-]nc(-c2cccnc2)[nH]1 18177370 171032658 /nfs/dbraw/zinc/03/26/58/171032658.db2.gz GAYWCADKXYCKCG-UHFFFAOYSA-N -1 1 178.220 1.155 50 0 ADAAMM S=c1[n-]nc(-c2ccccc2)[nH]1 18128984 171032722 /nfs/dbraw/zinc/03/27/22/171032722.db2.gz JRLMMJNORORYPO-UHFFFAOYSA-N -1 1 177.232 1.760 50 0 ADAAMM S=c1[n-]nc(-c2ccncc2)[nH]1 18125930 171032922 /nfs/dbraw/zinc/03/29/22/171032922.db2.gz PBTAXYKMCKLQSM-UHFFFAOYSA-N -1 1 178.220 1.155 50 0 in-vitro ADAAMM O=C([O-])c1ccccc1-c1nnc[nH]1 19088022 171033702 /nfs/dbraw/zinc/03/37/02/171033702.db2.gz FLMBEEBBZPJTCX-UHFFFAOYSA-N -1 1 189.174 1.170 50 0 in-vitro ADAAMM NC(=O)c1ccc(Cl)cc1[O-] 19837709 171036273 /nfs/dbraw/zinc/03/62/73/171036273.db2.gz NXRFMWBOQWRGFW-UHFFFAOYSA-N -1 1 171.583 1.145 50 0 in-vitro ADAAMM CCCCc1cc(=O)[n-]c(SC)n1 19942594 171036826 /nfs/dbraw/zinc/03/68/26/171036826.db2.gz NUMZKMRKKWGWAP-UHFFFAOYSA-N -1 1 198.291 1.834 50 0 ADAAMM O=[P@H]([O-])CCc1ccncc1 23375234 171043280 /nfs/dbraw/zinc/04/32/80/171043280.db2.gz LWIDNQBTXVKWAE-UHFFFAOYSA-N -1 1 171.136 1.091 50 0 ADAAMM O=c1[n-]c(=S)c2c([nH]1)CCC2 27741989 171047155 /nfs/dbraw/zinc/04/71/55/171047155.db2.gz DEYBWHFFIAAFCU-UHFFFAOYSA-N -1 1 168.221 1.333 50 0 ADAAMM O=c1cc(-c2ccccc2)c(=O)[nH][n-]1 34111547 171052746 /nfs/dbraw/zinc/05/27/46/171052746.db2.gz IGWZSEPVMPMNPA-UHFFFAOYSA-N -1 1 188.186 1.143 50 0 ADAAMM O=C([O-])c1[nH+]cc2ccccc2c1[O-] 34077869 171052829 /nfs/dbraw/zinc/05/28/29/171052829.db2.gz SDANCITUOADILO-UHFFFAOYSA-N -1 1 189.170 1.639 50 0 in-vitro ADAAMM O=c1[n-]nc(Cc2ccccc2)o1 34411843 171055195 /nfs/dbraw/zinc/05/51/95/171055195.db2.gz QSEALXFPOAYSEI-UHFFFAOYSA-N -1 1 176.175 1.366 50 0 ADAAMM O=C1C=C([O-])C12CCCCC2 35923531 171060007 /nfs/dbraw/zinc/06/00/07/171060007.db2.gz OEMGLLFSPJRDNX-UHFFFAOYSA-N -1 1 152.193 1.479 50 0 in-vitro ADAAMM NC(=S)c1ccc([O-])c(F)c1 36887612 171062229 /nfs/dbraw/zinc/06/22/29/171062229.db2.gz NJLAXIAWOZBWNN-UHFFFAOYSA-N -1 1 171.196 1.166 50 0 ADAAMM O=c1[n-]c(=S)c2c([nH]1)CCCC2 38478062 171069033 /nfs/dbraw/zinc/06/90/33/171069033.db2.gz HLYKDWAOQBARTE-UHFFFAOYSA-N -1 1 182.248 1.724 50 0 ADAAMM S=c1[n-]c2cnccc2o1 38522706 171069996 /nfs/dbraw/zinc/06/99/96/171069996.db2.gz QOWAMUGBQMMARO-UHFFFAOYSA-N -1 1 152.178 1.512 50 0 ADAAMM O=C([O-])c1ccn2cncc2c1 38883170 171070583 /nfs/dbraw/zinc/07/05/83/171070583.db2.gz GMBMIWBXIHLWDP-UHFFFAOYSA-N -1 1 162.148 1.033 50 0 in-vitro ADAAMM [O-]c1ccc(F)nc1F 39050837 171071046 /nfs/dbraw/zinc/07/10/46/171071046.db2.gz HTLONLFPRJFFNV-UHFFFAOYSA-N -1 1 131.081 1.065 50 0 in-vitro ADAAMM O=C([O-])c1cccn2cncc12 39081630 171073286 /nfs/dbraw/zinc/07/32/86/171073286.db2.gz ZGKISOIXEAIYMJ-UHFFFAOYSA-N -1 1 162.148 1.033 50 0 in-vitro ADAAMM O=C([O-])c1ccc2cncn2c1 39081735 171073346 /nfs/dbraw/zinc/07/33/46/171073346.db2.gz JUDANXSOGJLMJU-UHFFFAOYSA-N -1 1 162.148 1.033 50 0 in-vitro ADAAMM [O-]c1c(F)ccc(O)c1F 39088244 171074044 /nfs/dbraw/zinc/07/40/44/171074044.db2.gz IBNBFQFUGXNAKU-UHFFFAOYSA-N -1 1 146.092 1.376 50 0 in-vitro ADAAMM O=C([O-])c1[nH+]ccc(Cl)c1[O-] 39128040 171075956 /nfs/dbraw/zinc/07/59/56/171075956.db2.gz JKSAUTCFPAQMMX-UHFFFAOYSA-N -1 1 173.555 1.139 50 0 ADAAMM O=C([O-])c1ncc(C(F)(F)F)[nH]1 39132752 171077108 /nfs/dbraw/zinc/07/71/08/171077108.db2.gz UDZUPOZUVYNZMM-UHFFFAOYSA-N -1 1 180.085 1.127 50 0 ADAAMM Cc1ccnc(Br)c1[O-] 40118255 171079775 /nfs/dbraw/zinc/07/97/75/171079775.db2.gz TYLUWWMFDQJTRR-UHFFFAOYSA-N -1 1 188.024 1.858 50 0 in-vitro ADAAMM O=C([O-])c1cccc2cncn12 40448601 171081087 /nfs/dbraw/zinc/08/10/87/171081087.db2.gz AWWQOKTUOLEQGD-UHFFFAOYSA-N -1 1 162.148 1.033 50 0 in-vitro ADAAMM O=c1oc2ccc([O-])cc2o1 59441671 171101898 /nfs/dbraw/zinc/10/18/98/171101898.db2.gz OQNUCIIXJQPBRZ-UHFFFAOYSA-N -1 1 152.105 1.092 50 0 in-vitro ADAAMM NC(=O)c1ccc([O-])cc1Cl 71463937 171107109 /nfs/dbraw/zinc/10/71/09/171107109.db2.gz YXGBFUHYIISYSS-UHFFFAOYSA-N -1 1 171.583 1.145 50 0 in-vitro ADAAMM C[S@@](=O)c1ccc([O-])cc1F 82048635 171121351 /nfs/dbraw/zinc/12/13/51/171121351.db2.gz LRWKPXICLXHZSM-NSHDSACASA-N -1 1 174.196 1.269 50 0 ADAAMM O=c1[n-]nc(Cl)cc1Cl 85224208 171131387 /nfs/dbraw/zinc/13/13/87/171131387.db2.gz WUEIRRXSGRRWKG-UHFFFAOYSA-N -1 1 164.979 1.489 50 0 ADAAMM O=C([O-])CC1CCN(CCF)CC1 87776437 171132832 /nfs/dbraw/zinc/13/28/32/171132832.db2.gz OIVOIWKPFZMWBL-UHFFFAOYSA-N -1 1 189.230 1.143 50 0 ADAAMM O=c1[n-]c(Cl)nc2[nH]ccc12 87493483 171133101 /nfs/dbraw/zinc/13/31/01/171133101.db2.gz DQKDBKDYZLIMRK-UHFFFAOYSA-N -1 1 169.571 1.317 50 0 in-vitro ADAAMM CC(=O)Nc1cc(F)c(F)cc1[O-] 139280443 171135307 /nfs/dbraw/zinc/13/53/07/171135307.db2.gz AVWRYZDQEIIHML-UHFFFAOYSA-N -1 1 187.145 1.629 50 0 in-vitro ADAAMM Oc1ccc(Cl)cc1-c1cn[nH]n1 95561226 171136045 /nfs/dbraw/zinc/13/60/45/171136045.db2.gz NBDFMTBYKCBTSW-UHFFFAOYSA-N -1 1 195.609 1.831 50 0 ADAAMM [O-]c1ccc(Cl)cc1-c1c[nH]nn1 95561226 171136047 /nfs/dbraw/zinc/13/60/47/171136047.db2.gz NBDFMTBYKCBTSW-UHFFFAOYSA-N -1 1 195.609 1.831 50 0 ADAAMM S=c1[n-]nc(-c2ccccn2)[nH]1 95551762 171136110 /nfs/dbraw/zinc/13/61/10/171136110.db2.gz KQELXNGDFDVDMQ-UHFFFAOYSA-N -1 1 178.220 1.155 50 0 in-vitro ADAAMM S=c1[n-]c(-c2ccccn2)n[nH]1 95551762 171136112 /nfs/dbraw/zinc/13/61/12/171136112.db2.gz KQELXNGDFDVDMQ-UHFFFAOYSA-N -1 1 178.220 1.155 50 0 in-vitro ADAAMM O=C([O-])c1nnc2c[nH]c(Cl)cc1-2 95642686 171136810 /nfs/dbraw/zinc/13/68/10/171136810.db2.gz NDKDFVSFMVATOK-UHFFFAOYSA-N -1 1 197.581 1.310 50 0 ADAAMM O=c1cc(-c2ccccc2)[n-]o1 100021565 171143306 /nfs/dbraw/zinc/14/33/06/171143306.db2.gz JJZNCUHIYJBAMS-UHFFFAOYSA-N -1 1 161.160 1.635 50 0 ADAAMM CN1CCc2cc(C(=O)[O-])sc2C1 82385066 171168672 /nfs/dbraw/zinc/16/86/72/171168672.db2.gz ZNPUIIBWQUGLQQ-UHFFFAOYSA-N -1 1 197.259 1.434 50 0 ADAAMM O=c1nc2[n-]cc(Cl)cc-2o1 34108059 171184474 /nfs/dbraw/zinc/18/44/74/171184474.db2.gz ZWGWZXKNFDGBJP-UHFFFAOYSA-N -1 1 170.555 1.582 50 0 in-vitro ADAAMM [O-]c1ccc(C(F)(F)F)nc1F 238713467 171186552 /nfs/dbraw/zinc/18/65/52/171186552.db2.gz IYEZDUQHDDFXDF-UHFFFAOYSA-N -1 1 181.088 1.945 50 0 ADAAMM O=c1[nH]c(C(F)(F)F)ccc1[O-] 238713481 171186623 /nfs/dbraw/zinc/18/66/23/171186623.db2.gz GCIRTNMNQYEWHT-UHFFFAOYSA-N -1 1 179.097 1.512 50 0 ADAAMM O=c1[n-]c(Cl)nn2cccc12 306145460 171190803 /nfs/dbraw/zinc/19/08/03/171190803.db2.gz FWRBBSRLGVCMIR-UHFFFAOYSA-N -1 1 169.571 1.088 50 0 in-vitro ADAAMM O=[P@H]([O-])OCc1ccccc1 95913249 171198620 /nfs/dbraw/zinc/19/86/20/171198620.db2.gz LTBRACVJRXLQHC-UHFFFAOYSA-N -1 1 172.120 1.585 50 0 ADAAMM [O-]c1c(F)cccc1F 388530 171206657 /nfs/dbraw/zinc/20/66/57/171206657.db2.gz CKKOVFGIBXCEIJ-UHFFFAOYSA-N -1 1 130.093 1.670 50 0 in-vitro ADAAMM O=C1C=C([O-])CC2CC(C1)C2 34060466 171212818 /nfs/dbraw/zinc/21/28/18/171212818.db2.gz PADGCVGDQHDXEP-UHFFFAOYSA-N -1 1 152.193 1.335 50 0 ADAAMM COc1ccc([O-])c(C(F)(F)F)n1 238376183 344803841 /nfs/dbraw/zinc/80/38/41/344803841.db2.gz DWCABQMNIYDXHT-UHFFFAOYSA-N -1 1 193.124 1.815 50 0 ADAAMM O=c1[n-]c(=S)[nH]c2c1SCC2 3130169 204019866 /nfs/dbraw/zinc/01/98/66/204019866.db2.gz IHWWEBDVWMWERI-UHFFFAOYSA-N -1 1 186.261 1.081 50 0 ADAAMM O=[P@H]([O-])C1Cc2ccccc2C1 5478300 207351140 /nfs/dbraw/zinc/35/11/40/207351140.db2.gz AHUHGWBFWQJIIL-UHFFFAOYSA-N -1 1 182.159 1.621 50 0 ADAAMM CCOc1cc(C=O)c([O-])c(C=O)c1 3208811 351317947 /nfs/dbraw/zinc/31/79/47/351317947.db2.gz PEUQJQOGXJAULU-UHFFFAOYSA-N -1 1 194.186 1.416 50 0 ADAAMM CCC(=O)c1ccc([O-])cc1 1890 342923701 /nfs/dbraw/zinc/92/37/01/342923701.db2.gz RARSHUDCJQSEFJ-UHFFFAOYSA-N -1 1 150.177 1.985 50 0 biogenic,world ADAAMM Cc1nn(CC(C)C)c(=S)[n-]c1=O 52445 342925016 /nfs/dbraw/zinc/92/50/16/342925016.db2.gz UYCLEXSXNBFAKE-UHFFFAOYSA-N -1 1 199.279 1.265 50 0 ADAAMM CC1(C)N[C@@H](C(=O)[O-])C(C)(C)S1 57168 342925356 /nfs/dbraw/zinc/92/53/56/342925356.db2.gz ILJCRVOHKUEEIW-YFKPBYRVSA-N -1 1 189.280 1.291 50 0 in-vitro ADAAMM Cc1cc(=O)oc2cc([O-])ccc12 58121 342925466 /nfs/dbraw/zinc/92/54/66/342925466.db2.gz HSHNITRMYYLLCV-UHFFFAOYSA-N -1 1 176.171 1.807 50 0 investigational,metabolite ADAAMM Cc1cc(=O)n(-c2cccc(N)c2)[n-]1 61040 342925474 /nfs/dbraw/zinc/92/54/74/342925474.db2.gz LCYJOUXSUHOSCW-UHFFFAOYSA-N -1 1 189.218 1.381 50 0 in-vitro ADAAMM CC1(C)N[C@H](C(=O)[O-])C(C)(C)S1 57167 342925611 /nfs/dbraw/zinc/92/56/11/342925611.db2.gz ILJCRVOHKUEEIW-RXMQYKEDSA-N -1 1 189.280 1.291 50 0 in-vitro ADAAMM O=c1oc2ccc([O-])cc2s1 78814 342926033 /nfs/dbraw/zinc/92/60/33/342926033.db2.gz HDSYJLOFQVPBJM-UHFFFAOYSA-N -1 1 168.173 1.560 50 0 in-vitro ADAAMM CCc1c([O-])[nH]c2ccccc2c1=O 85903 342926327 /nfs/dbraw/zinc/92/63/27/342926327.db2.gz WJVFOVYOVILFEW-UHFFFAOYSA-N -1 1 189.214 1.796 50 0 ADAAMM CCc1c([O-])c2ccccc2[nH]c1=O 85903 342926330 /nfs/dbraw/zinc/92/63/30/342926330.db2.gz WJVFOVYOVILFEW-UHFFFAOYSA-N -1 1 189.214 1.796 50 0 ADAAMM O=c1cc(-c2ccccc2)[n-][nH]1 133300 342927816 /nfs/dbraw/zinc/92/78/16/342927816.db2.gz YLHCQNBWOZXHIR-UHFFFAOYSA-N -1 1 160.176 1.782 50 0 in-vitro ADAAMM O=c1cc(-c2ccncc2)[n-][nH]1 129538 342927827 /nfs/dbraw/zinc/92/78/27/342927827.db2.gz AAQIXHHWHZXDTA-UHFFFAOYSA-N -1 1 161.164 1.177 50 0 ADAAMM CCC(=O)c1ccc([O-])cc1O 155598 342928974 /nfs/dbraw/zinc/92/89/74/342928974.db2.gz LLBBBYLDTDJMNU-UHFFFAOYSA-N -1 1 166.176 1.691 50 0 in-vitro ADAAMM CCCC(CCC)(C(=O)[O-])C(=O)O 162278 342930218 /nfs/dbraw/zinc/93/02/18/342930218.db2.gz DIRSQLKNZQKDBK-UHFFFAOYSA-N -1 1 188.223 1.742 50 0 in-vitro ADAAMM Cc1ccc([N-]c2nnns2)cc1 171878 342931076 /nfs/dbraw/zinc/93/10/76/342931076.db2.gz DRCBZLVTEZFGJZ-UHFFFAOYSA-N -1 1 192.247 1.985 50 0 ADAAMM [O-]c1cccc2ccc[n+]([O-])c12 388136 342935562 /nfs/dbraw/zinc/93/55/62/342935562.db2.gz FJKUOCCQEBLPNX-UHFFFAOYSA-N -1 1 161.160 1.179 50 0 in-vitro ADAAMM [O-]c1ccc(F)c(F)c1F 389597 342935917 /nfs/dbraw/zinc/93/59/17/342935917.db2.gz IJGSULQFKYOYEU-UHFFFAOYSA-N -1 1 148.083 1.810 50 0 in-vitro ADAAMM O=[P@H]([O-])[C@H](O)c1ccccc1 394980 342937416 /nfs/dbraw/zinc/93/74/16/342937416.db2.gz DPQYARCVTAMMLE-ZETCQYMHSA-N -1 1 172.120 1.145 50 0 in-vitro ADAAMM O=[P@H]([O-])[C@@H](O)c1ccccc1 394981 342937445 /nfs/dbraw/zinc/93/74/45/342937445.db2.gz DPQYARCVTAMMLE-SSDOTTSWSA-N -1 1 172.120 1.145 50 0 in-vitro ADAAMM C[C@H](O)CC(=O)c1ccc([O-])cc1 394921 342937556 /nfs/dbraw/zinc/93/75/56/342937556.db2.gz VYNGWEOWCIYIDW-ZETCQYMHSA-N -1 1 180.203 1.346 50 0 ADAAMM [O-]c1cc(O)ccc1Cl 404336 342938462 /nfs/dbraw/zinc/93/84/62/342938462.db2.gz JQVAPEJNIZULEK-UHFFFAOYSA-N -1 1 144.557 1.751 50 0 in-vitro ADAAMM [O-]c1cccc(F)c1F 409209 342939246 /nfs/dbraw/zinc/93/92/46/342939246.db2.gz RPEPGIOVXBBUMJ-UHFFFAOYSA-N -1 1 130.093 1.670 50 0 in-vitro ADAAMM Cc1cc(=O)[n-]c(SCC(C)C)n1 432619 342939635 /nfs/dbraw/zinc/93/96/35/342939635.db2.gz AYCIOBCBURESRU-UHFFFAOYSA-N -1 1 198.291 1.826 50 0 ADAAMM Cc1ccc2nc(CC(=O)[O-])[nH]c2c1 974695 342942849 /nfs/dbraw/zinc/94/28/49/342942849.db2.gz RFHWILNBDMLOHI-UHFFFAOYSA-N -1 1 190.202 1.498 50 0 biogenic,in-vitro ADAAMM Cc1cc(C=O)c([O-])c(C=O)c1 1081179 342943599 /nfs/dbraw/zinc/94/35/99/342943599.db2.gz ZBOUXALQDLLARY-UHFFFAOYSA-N -1 1 164.160 1.326 50 0 in-vitro ADAAMM Cc1n[n-]c(=S)[nH]c1=S 1239139 342944072 /nfs/dbraw/zinc/94/40/72/342944072.db2.gz SMAXQSJQYFKAJD-UHFFFAOYSA-N -1 1 159.239 1.131 50 0 ADAAMM CC1=NO[C@@]([O-])(C(F)(F)F)C1 1279266 342944147 /nfs/dbraw/zinc/94/41/47/342944147.db2.gz KKEUGGZODLCCTR-SCSAIBSYSA-N -1 1 169.102 1.034 50 0 ADAAMM CC1=NO[C@]([O-])(C(F)(F)F)C1 1279267 342944185 /nfs/dbraw/zinc/94/41/85/342944185.db2.gz KKEUGGZODLCCTR-BYPYZUCNSA-N -1 1 169.102 1.034 50 0 ADAAMM CC(C)O[P@](C)(=O)[O-] 1565221 342947754 /nfs/dbraw/zinc/94/77/54/342947754.db2.gz GHZKGHQGPXBWSN-UHFFFAOYSA-N -1 1 138.103 1.227 50 0 ADAAMM CC1(C)C(=O)[N-]C(=O)c2ccccc21 1584282 342949386 /nfs/dbraw/zinc/94/93/86/342949386.db2.gz VSRVOIDBBCKMTM-UHFFFAOYSA-N -1 1 189.214 1.234 50 0 in-vitro ADAAMM Cc1nc2c([O-])cccc2o1 1595961 342950328 /nfs/dbraw/zinc/95/03/28/342950328.db2.gz XIYDNMUWIWSMKX-UHFFFAOYSA-N -1 1 149.149 1.842 50 0 in-vitro ADAAMM Cc1ncc2c(=S)[n-]cnc2n1 1595404 342950348 /nfs/dbraw/zinc/95/03/48/342950348.db2.gz QSAQZHMPNTVSQP-UHFFFAOYSA-N -1 1 178.220 1.342 50 0 ADAAMM CCCCCC(C(=O)[O-])C(=O)O 1605073 342951568 /nfs/dbraw/zinc/95/15/68/342951568.db2.gz LAWHHRXCBUNWFI-UHFFFAOYSA-N -1 1 174.196 1.352 50 0 ADAAMM CCCCCCC(C(=O)[O-])C(=O)O 1605071 342951676 /nfs/dbraw/zinc/95/16/76/342951676.db2.gz UPFSMSDGKQSRLD-UHFFFAOYSA-N -1 1 188.223 1.742 50 0 in-vitro ADAAMM Cc1cc([O-])cc(O)c1C=O 1698463 342959907 /nfs/dbraw/zinc/95/99/07/342959907.db2.gz LJFQTUKKYWDRAT-UHFFFAOYSA-N -1 1 152.149 1.219 50 0 in-vitro ADAAMM Cc1cc(C)n2[n-]c(=O)cc2n1 1730223 342962766 /nfs/dbraw/zinc/96/27/66/342962766.db2.gz GTMSGUGXMUVWIS-UHFFFAOYSA-N -1 1 163.180 1.052 50 0 ADAAMM Cc1cc(N(C)C)ccc1[P@H](=O)[O-] 1846509 342964648 /nfs/dbraw/zinc/96/46/48/342964648.db2.gz KISUENOXDRDPHR-UHFFFAOYSA-N -1 1 199.190 1.153 50 0 in-man ADAAMM CCc1ccc([P@@](=O)([O-])O)cc1 1870282 342965436 /nfs/dbraw/zinc/96/54/36/342965436.db2.gz CRPRCSYCZWFVED-UHFFFAOYSA-N -1 1 186.147 1.052 50 0 ADAAMM CCc1ccc([P@](=O)([O-])O)cc1 1870282 342965438 /nfs/dbraw/zinc/96/54/38/342965438.db2.gz CRPRCSYCZWFVED-UHFFFAOYSA-N -1 1 186.147 1.052 50 0 ADAAMM CCCOc1cc(C=O)ccc1[O-] 2024029 342967301 /nfs/dbraw/zinc/96/73/01/342967301.db2.gz CBKYEFKMNADVGO-UHFFFAOYSA-N -1 1 180.203 1.994 50 0 ADAAMM Cc1cccc(C[P@](=O)([O-])O)c1 2524675 342974057 /nfs/dbraw/zinc/97/40/57/342974057.db2.gz YSZXYVIDVAUMLH-UHFFFAOYSA-N -1 1 186.147 1.673 50 0 in-vitro ADAAMM Cc1cc(C=O)c(C)cc1[O-] 2525029 342974119 /nfs/dbraw/zinc/97/41/19/342974119.db2.gz XLIMLVMYIYSMIQ-UHFFFAOYSA-N -1 1 150.177 1.822 50 0 in-vitro ADAAMM Cc1ccc(C)c(-n2cnc(=O)[n-]2)c1 2523422 342974198 /nfs/dbraw/zinc/97/41/98/342974198.db2.gz FNUGJRDCWDZPKQ-UHFFFAOYSA-N -1 1 189.218 1.590 50 0 in-vitro ADAAMM Cc1nc(=O)[n-]n1-c1ccccc1 2543652 342975920 /nfs/dbraw/zinc/97/59/20/342975920.db2.gz DFRMCMFWQKFJLX-UHFFFAOYSA-N -1 1 175.191 1.281 50 0 ADAAMM Cc1cc([O-])cc(C)c1C=O 2566090 342977296 /nfs/dbraw/zinc/97/72/96/342977296.db2.gz XXTRGLCPRZQPHJ-UHFFFAOYSA-N -1 1 150.177 1.822 50 0 in-vitro ADAAMM Cc1n[n-]c(=S)n1C(C)C 2569111 342977743 /nfs/dbraw/zinc/97/77/43/342977743.db2.gz VASORQSEVCDPBL-UHFFFAOYSA-N -1 1 157.242 1.830 50 0 in-vitro ADAAMM Cc1ccc(F)c([O-])c1F 2574955 342978089 /nfs/dbraw/zinc/97/80/89/342978089.db2.gz YKCLAAQQWYPEDW-UHFFFAOYSA-N -1 1 144.120 1.979 50 0 in-vitro ADAAMM Cc1cn(-c2ccccc2)[n-]c1=O 2769690 342979867 /nfs/dbraw/zinc/97/98/67/342979867.db2.gz YLCVRUDEIAVXJJ-UHFFFAOYSA-N -1 1 174.203 1.886 50 0 ADAAMM CCn1c(C2CC2)n[n-]c1=S 2795170 342979881 /nfs/dbraw/zinc/97/98/81/342979881.db2.gz NVQGFMFSJHMAJB-UHFFFAOYSA-N -1 1 169.253 1.838 50 0 in-vitro ADAAMM Cc1cc(C)c2ccc[n+]([O-])c2c1[O-] 2897629 342979946 /nfs/dbraw/zinc/97/99/46/342979946.db2.gz PPWPWKBMHHTYNV-UHFFFAOYSA-N -1 1 189.214 1.796 50 0 ADAAMM CCCC[C@H]1N[C@@H](C(=O)[O-])CS1 3584667 342982410 /nfs/dbraw/zinc/98/24/10/342982410.db2.gz PLPKWDIJKMEYHO-RQJHMYQMSA-N -1 1 189.280 1.292 50 0 ADAAMM CCc1cc(C=O)c([O-])c(C=O)c1 3208813 342982023 /nfs/dbraw/zinc/98/20/23/342982023.db2.gz XIIDEQJBJLXAHY-UHFFFAOYSA-N -1 1 178.187 1.580 50 0 ADAAMM CCCC[C@H]1N[C@H](C(=O)[O-])CS1 3584670 342982314 /nfs/dbraw/zinc/98/23/14/342982314.db2.gz PLPKWDIJKMEYHO-BQBZGAKWSA-N -1 1 189.280 1.292 50 0 ADAAMM Cc1ccc2nc(C(=O)[O-])[nH]c2c1 4384368 342991518 /nfs/dbraw/zinc/99/15/18/342991518.db2.gz ZCDFRCAJGXZHBJ-UHFFFAOYSA-N -1 1 176.175 1.570 50 0 ADAAMM CCn1c(C)n[n-]c1=S 4593967 342993271 /nfs/dbraw/zinc/99/32/71/342993271.db2.gz HMBNMNFOZXEMIL-UHFFFAOYSA-N -1 1 143.215 1.269 50 0 in-vitro ADAAMM Cc1[nH][n-]c(=O)c1Br 4878318 342996495 /nfs/dbraw/zinc/99/64/95/342996495.db2.gz JFEULJIQSHXRQK-UHFFFAOYSA-N -1 1 177.001 1.186 50 0 ADAAMM Cc1ccc([O-])c(Br)n1 5041159 342998343 /nfs/dbraw/zinc/99/83/43/342998343.db2.gz UHMANLXCLQNQJD-UHFFFAOYSA-N -1 1 188.024 1.858 50 0 in-vitro ADAAMM Cc1ccc([O-])c(Cl)n1 5046322 342998423 /nfs/dbraw/zinc/99/84/23/342998423.db2.gz LCVJZBIGDFXRLU-UHFFFAOYSA-N -1 1 143.573 1.749 50 0 ADAAMM Cc1cc([O-])ccc1S(C)(=O)=O 6070141 343012438 /nfs/dbraw/zinc/01/24/38/343012438.db2.gz KGPGKOSHODHUSR-UHFFFAOYSA-N -1 1 186.232 1.104 50 0 ADAAMM CCCCn1cn[n-]c1=S 6399510 343014406 /nfs/dbraw/zinc/01/44/06/343014406.db2.gz OJCWIDAHTFNRHX-UHFFFAOYSA-N -1 1 157.242 1.741 50 0 ADAAMM Cc1cc(=O)n(-c2ccc(F)cc2)[n-]1 6484174 343014588 /nfs/dbraw/zinc/01/45/88/343014588.db2.gz VJVFAPBCFDWAEX-UHFFFAOYSA-N -1 1 192.193 1.938 50 0 in-vitro ADAAMM CC(C)c1n[n-]c(=S)[nH]1 6459474 343014616 /nfs/dbraw/zinc/01/46/16/343014616.db2.gz HHNZNYRWQWTNSG-UHFFFAOYSA-N -1 1 143.215 1.217 50 0 in-vitro ADAAMM CC(C)n1c(N)n[n-]c1=S 6493162 343015046 /nfs/dbraw/zinc/01/50/46/343015046.db2.gz OTYIMBZYHSJUPD-UHFFFAOYSA-N -1 1 158.230 1.104 50 0 ADAAMM CCc1cccc(Oc2nnn[n-]2)c1 8577885 343018563 /nfs/dbraw/zinc/01/85/63/343018563.db2.gz YRXBMPBCRPCAOX-UHFFFAOYSA-N -1 1 190.206 1.554 50 0 ADAAMM CCc1cccc(Oc2nn[n-]n2)c1 8577885 343018566 /nfs/dbraw/zinc/01/85/66/343018566.db2.gz YRXBMPBCRPCAOX-UHFFFAOYSA-N -1 1 190.206 1.554 50 0 ADAAMM Cc1cc(=O)[n-]c(-c2ccccn2)n1 8648837 343019491 /nfs/dbraw/zinc/01/94/91/343019491.db2.gz DQUCWFVHSABFCW-UHFFFAOYSA-N -1 1 187.202 1.140 50 0 in-vitro ADAAMM CCn1c2c(c(=S)[n-]c1=O)CCC2 8737593 343020631 /nfs/dbraw/zinc/02/06/31/343020631.db2.gz FSVCAHIBXOSIIY-UHFFFAOYSA-N -1 1 196.275 1.414 50 0 ADAAMM CC(C)c1n[n-]c(=S)o1 9428881 343021464 /nfs/dbraw/zinc/02/14/64/343021464.db2.gz QJMUBNJXCDAJOA-UHFFFAOYSA-N -1 1 144.199 1.482 50 0 in-vitro ADAAMM Cc1nc2ccc(CC(=O)[O-])cc2[nH]1 11567755 343022620 /nfs/dbraw/zinc/02/26/20/343022620.db2.gz KFTOKXRMVWZJHK-UHFFFAOYSA-N -1 1 190.202 1.498 50 0 in-vitro ADAAMM CCCCSc1nc(N)cc(=O)[n-]1 11847487 343025168 /nfs/dbraw/zinc/02/51/68/343025168.db2.gz BYKCMDUPGDVVKB-UHFFFAOYSA-N -1 1 199.279 1.244 50 0 in-vitro ADAAMM CC[C@H](C)n1c(N)cc(=O)[n-]c1=S 12394988 343029565 /nfs/dbraw/zinc/02/95/65/343029565.db2.gz GAXKBENAAHVDDW-YFKPBYRVSA-N -1 1 199.279 1.459 50 0 ADAAMM CC(C)n1c(N)cc(=O)[n-]c1=S 12394984 343029623 /nfs/dbraw/zinc/02/96/23/343029623.db2.gz YDNRNRHWIJXOBO-UHFFFAOYSA-N -1 1 185.252 1.069 50 0 ADAAMM Cc1cc(=O)[n-]c(-n2cccc2)n1 12404530 343030617 /nfs/dbraw/zinc/03/06/17/343030617.db2.gz YLEPHDVXBJNASE-UHFFFAOYSA-N -1 1 175.191 1.281 50 0 in-vitro ADAAMM CC(C)[C@@H]1CSC(=S)[N-]1 15021156 343041481 /nfs/dbraw/zinc/04/14/81/343041481.db2.gz CWIZUGZKLJDJLE-YFKPBYRVSA-N -1 1 161.295 1.632 50 0 ADAAMM CC(C)c1cc([O-])cc(=O)o1 15782619 343042805 /nfs/dbraw/zinc/04/28/05/343042805.db2.gz QJQGKFBKKILFFI-UHFFFAOYSA-N -1 1 154.165 1.469 50 0 in-vitro ADAAMM CCCCSc1nccc(=O)[n-]1 16639465 343043939 /nfs/dbraw/zinc/04/39/39/343043939.db2.gz FCXIAZMHGVYTNT-UHFFFAOYSA-N -1 1 184.264 1.662 50 0 ADAAMM Cc1nc2cccc(C(=O)[O-])c2[nH]1 16677909 343044103 /nfs/dbraw/zinc/04/41/03/343044103.db2.gz LVUZVFVJPPDROZ-UHFFFAOYSA-N -1 1 176.175 1.570 50 0 in-vitro ADAAMM CC1(C)[C@H]2CC[C@]1(C)C(=O)C=C2[O-] 16916993 343044599 /nfs/dbraw/zinc/04/45/99/343044599.db2.gz ZTIUZVPQAUZNLG-WRWORJQWSA-N -1 1 180.247 1.971 50 0 ADAAMM CCn1c(C(C)(C)O)n[n-]c1=S 16957789 343045027 /nfs/dbraw/zinc/04/50/27/343045027.db2.gz QWZCKMWFTZDDAQ-UHFFFAOYSA-N -1 1 187.268 1.188 50 0 ADAAMM Cc1c(O)[nH]c2ccccc2c1=O 17022012 343045497 /nfs/dbraw/zinc/04/54/97/343045497.db2.gz UQAOPJGHDFCPDK-UHFFFAOYSA-N -1 1 175.187 1.542 50 0 ADAAMM CC(C)c1n[n-]c(=S)n1C 17957867 343047390 /nfs/dbraw/zinc/04/73/90/343047390.db2.gz GYHLFQXWXOVOKL-UHFFFAOYSA-N -1 1 157.242 1.601 50 0 in-vitro ADAAMM Cc1cc(=O)[n-]c(-c2cccs2)n1 18140172 343047907 /nfs/dbraw/zinc/04/79/07/343047907.db2.gz TYKIRFJIWDATLM-UHFFFAOYSA-N -1 1 192.243 1.807 50 0 ADAAMM Cc1cc(=O)n(-c2ccccc2)[n-]1 18203737 343048476 /nfs/dbraw/zinc/04/84/76/343048476.db2.gz QELUYTUMUWHWMC-UHFFFAOYSA-N -1 1 174.203 1.799 50 0 fda ADAAMM Cc1[nH]nc(CCC(=O)[O-])c1C 19089059 343049873 /nfs/dbraw/zinc/04/98/73/343049873.db2.gz FVVLUTXXHDGTHR-UHFFFAOYSA-N -1 1 168.196 1.044 50 0 ADAAMM CNC(=O)c1cc(Cl)ccc1[O-] 19837290 343061833 /nfs/dbraw/zinc/06/18/33/343061833.db2.gz GMFBXDUNANTIIL-UHFFFAOYSA-N -1 1 185.610 1.405 50 0 ADAAMM CCCCNc1cc(C(=O)[O-])ccn1 19844819 343062004 /nfs/dbraw/zinc/06/20/04/343062004.db2.gz XVUXMMXRSXRTAP-UHFFFAOYSA-N -1 1 194.234 1.992 50 0 ADAAMM CN(C)C(=O)c1cc(Cl)ccc1[O-] 19840486 343062171 /nfs/dbraw/zinc/06/21/71/343062171.db2.gz WIKGZOXPDRIWMQ-UHFFFAOYSA-N -1 1 199.637 1.747 50 0 ADAAMM Cc1nc(C(=O)[O-])c2ccccn12 20222654 343070101 /nfs/dbraw/zinc/07/01/01/343070101.db2.gz UESQBBQFFFSRIZ-UHFFFAOYSA-N -1 1 176.175 1.341 50 0 in-vitro ADAAMM CCC(CC)c1n[n-]c(=S)n1N 20272109 343070755 /nfs/dbraw/zinc/07/07/55/343070755.db2.gz GOWBUUJMDLKEOD-UHFFFAOYSA-N -1 1 186.284 1.558 50 0 ADAAMM CCc1cc(=O)[nH]c2n[n-]c(=S)n12 26420841 343088022 /nfs/dbraw/zinc/08/80/22/343088022.db2.gz AYUOLDRJEWTXEF-UHFFFAOYSA-N -1 1 196.235 1.055 50 0 ADAAMM Cc1cc2n[n-]c(=S)n2c(C)n1 26443780 343088409 /nfs/dbraw/zinc/08/84/09/343088409.db2.gz DHCHLVYABLHAFQ-UHFFFAOYSA-N -1 1 180.236 1.030 50 0 in-vitro ADAAMM Cc1c(F)c(=O)oc2cc([O-])ccc12 26476322 343088731 /nfs/dbraw/zinc/08/87/31/343088731.db2.gz CIYZSGNYEIUQSB-UHFFFAOYSA-N -1 1 194.161 1.946 50 0 ADAAMM Cc1n[nH]c(C(F)(F)F)c1C(=O)[O-] 26506808 343088746 /nfs/dbraw/zinc/08/87/46/343088746.db2.gz AHUBQVNLBWQHPZ-UHFFFAOYSA-N -1 1 194.112 1.435 50 0 in-vitro ADAAMM Cc1c([O-])c(C=O)cc(C=O)c1O 30677896 343092873 /nfs/dbraw/zinc/09/28/73/343092873.db2.gz PBDGBKWOAPXYHT-UHFFFAOYSA-N -1 1 180.159 1.031 50 0 in-vitro ADAAMM CN(C)c1ccc(N=O)c([O-])c1 30834178 343093078 /nfs/dbraw/zinc/09/30/78/343093078.db2.gz RXCPNLWXGCCTFR-UHFFFAOYSA-N -1 1 166.180 1.856 50 0 in-vitro ADAAMM CN(CC(=O)[O-])Cc1cccs1 32007820 343096438 /nfs/dbraw/zinc/09/64/38/343096438.db2.gz BQOJPCBCSNWGBT-UHFFFAOYSA-N -1 1 185.248 1.265 50 0 ADAAMM Cc1cccc2nc(C(=O)[O-])[nH]c12 33358833 343104223 /nfs/dbraw/zinc/10/42/23/343104223.db2.gz OBQMQANOQQJNFK-UHFFFAOYSA-N -1 1 176.175 1.570 50 0 in-vitro ADAAMM Cc1c([O-])ccc(C=O)c1C 34347151 343116970 /nfs/dbraw/zinc/11/69/70/343116970.db2.gz GEVILTWPAPSGDK-UHFFFAOYSA-N -1 1 150.177 1.822 50 0 ADAAMM CCCCn1[n-]ccc1=O 34380598 343117869 /nfs/dbraw/zinc/11/78/69/343117869.db2.gz GPUMFNCRXQJHPM-UHFFFAOYSA-N -1 1 140.186 1.389 50 0 ADAAMM CC(C)Cn1[n-]ccc1=O 34380600 343117906 /nfs/dbraw/zinc/11/79/06/343117906.db2.gz XICBNQUNLBWGHH-UHFFFAOYSA-N -1 1 140.186 1.245 50 0 ADAAMM CC[C@H](C)[C@H]1N[C@H](C(=O)[O-])CS1 35572336 343133310 /nfs/dbraw/zinc/13/33/10/343133310.db2.gz VFUSLWYDMLQHQH-ACZMJKKPSA-N -1 1 189.280 1.148 50 0 in-vitro ADAAMM Cc1n[nH]c(C2CC2)c1C(=O)[O-] 38580628 343189316 /nfs/dbraw/zinc/18/93/16/343189316.db2.gz QQFIMTQDCFPQEE-UHFFFAOYSA-N -1 1 166.180 1.294 50 0 ADAAMM CCc1cc([O-])ccc1C=O 39059187 343195145 /nfs/dbraw/zinc/19/51/45/343195145.db2.gz NHONMDAFARLXAU-UHFFFAOYSA-N -1 1 150.177 1.767 50 0 in-vitro ADAAMM Cc1c(F)ccc(C=O)c1[O-] 39059501 343195148 /nfs/dbraw/zinc/19/51/48/343195148.db2.gz RUHKVADIBDETCH-UHFFFAOYSA-N -1 1 154.140 1.652 50 0 ADAAMM Cc1c[nH]c2ncc(C(=O)[O-])c-2c1 39961351 343214995 /nfs/dbraw/zinc/21/49/95/343214995.db2.gz MHTZMYMOQLUMHK-UHFFFAOYSA-N -1 1 176.175 1.570 50 0 in-vitro ADAAMM Cc1ccnc2[nH]cc(C(=O)[O-])c12 44712650 343267906 /nfs/dbraw/zinc/26/79/06/343267906.db2.gz FUHKPDCCMOJJAZ-UHFFFAOYSA-N -1 1 176.175 1.570 50 0 in-vitro ADAAMM Cc1oc2cc(F)cc(F)c2c1[O-] 54931954 343331968 /nfs/dbraw/zinc/33/19/68/343331968.db2.gz HMIVNCQIUPVSLX-BYPYZUCNSA-N -1 1 184.141 1.928 50 0 ADAAMM Cc1cc(C)c2c([O-])cc(=O)[nH]c2c1 55104565 343333725 /nfs/dbraw/zinc/33/37/25/343333725.db2.gz DZZWDEUEWCRJFK-UHFFFAOYSA-N -1 1 189.214 1.851 50 0 ADAAMM CN(C)Cc1cc(C(=O)[O-])ccc1F 62749844 343379291 /nfs/dbraw/zinc/37/92/91/343379291.db2.gz KHVPFKGFPVPONL-UHFFFAOYSA-N -1 1 197.209 1.586 50 0 ADAAMM CC(C)c1c(O)nc2cc[n-]n2c1=O 71475078 343553001 /nfs/dbraw/zinc/55/30/01/343553001.db2.gz NFPQUJXMVVUSJD-UHFFFAOYSA-N -1 1 193.206 1.264 50 0 ADAAMM Cc1cc2c(c(Cl)c1[O-])C(=O)NC2 71789026 343558431 /nfs/dbraw/zinc/55/84/31/343558431.db2.gz QVDBWIVQDRJMDO-UHFFFAOYSA-N -1 1 197.621 1.597 50 0 ADAAMM Cc1ccc(-n2[n-]ccc2=O)c(C)c1 72194176 343560897 /nfs/dbraw/zinc/56/08/97/343560897.db2.gz FRECUEFPAZJZBC-UHFFFAOYSA-N -1 1 188.230 1.782 50 0 in-vitro ADAAMM CC(C)n1c(CO)n[n-]c1=S 72226809 343566948 /nfs/dbraw/zinc/56/69/48/343566948.db2.gz WUDYFRBKFAHRPW-UHFFFAOYSA-N -1 1 173.241 1.014 50 0 ADAAMM Cc1n[nH]c(C(F)F)c1C(=O)[O-] 74942714 343575560 /nfs/dbraw/zinc/57/55/60/343575560.db2.gz VCVMMDKNWZFRIP-UHFFFAOYSA-N -1 1 176.122 1.354 50 0 in-vitro ADAAMM CC(C)NC(=O)c1ccc([O-])cc1F 75907519 343578610 /nfs/dbraw/zinc/57/86/10/343578610.db2.gz UFYDFUCKSHLABV-UHFFFAOYSA-N -1 1 197.209 1.670 50 0 ADAAMM C[S@](=O)c1ccc([O-])cc1F 82048637 343594954 /nfs/dbraw/zinc/59/49/54/343594954.db2.gz LRWKPXICLXHZSM-LLVKDONJSA-N -1 1 174.196 1.269 50 0 ADAAMM CCC1(CC)N[C@H](C(=O)[O-])CS1 83822573 343624529 /nfs/dbraw/zinc/62/45/29/343624529.db2.gz IQZXMNKSVKVNMN-LURJTMIESA-N -1 1 189.280 1.292 50 0 ADAAMM CCC1(CC)N[C@@H](C(=O)[O-])CS1 83822574 343624660 /nfs/dbraw/zinc/62/46/60/343624660.db2.gz IQZXMNKSVKVNMN-ZCFIWIBFSA-N -1 1 189.280 1.292 50 0 ADAAMM CCc1nc(C(=O)[O-])[nH]c1Cl 84311363 343633575 /nfs/dbraw/zinc/63/35/75/343633575.db2.gz WBRFPIVOPOBICF-UHFFFAOYSA-N -1 1 174.587 1.324 50 0 ADAAMM Cc1ccc2[nH]ncc2c1C(=O)[O-] 89196431 343672163 /nfs/dbraw/zinc/67/21/63/343672163.db2.gz BSZNJJXTCSVIAT-UHFFFAOYSA-N -1 1 176.175 1.570 50 0 ADAAMM CNC(=O)c1ccc([O-])cc1Cl 95724750 343685964 /nfs/dbraw/zinc/68/59/64/343685964.db2.gz JGWJSILRGHOPRO-UHFFFAOYSA-N -1 1 185.610 1.405 50 0 ADAAMM CN(C)C(=O)c1ccc([O-])cc1Cl 95711591 343686121 /nfs/dbraw/zinc/68/61/21/343686121.db2.gz QNHYPDNPNOYITG-UHFFFAOYSA-N -1 1 199.637 1.747 50 0 ADAAMM Cc1ccc2c(C(=O)[O-])cnc-2[nH]1 95896282 343689121 /nfs/dbraw/zinc/68/91/21/343689121.db2.gz QDLZITJKHXRFDU-UHFFFAOYSA-N -1 1 176.175 1.570 50 0 in-vitro ADAAMM Cc1cccc(-n2[n-]c(C)cc2=O)c1 95952939 343692195 /nfs/dbraw/zinc/69/21/95/343692195.db2.gz QOPQOFUQARNUMN-UHFFFAOYSA-N -1 1 188.230 1.782 50 0 ADAAMM CC/C=C(\CC)[P@](=O)([O-])O 98074328 343704748 /nfs/dbraw/zinc/70/47/48/343704748.db2.gz JSBJJJZRGVBXTJ-AATRIKPKSA-N -1 1 164.141 1.868 50 0 ADAAMM N#Cc1nc(C2=CCC=C2)[n-]c1C#N 98074343 343705044 /nfs/dbraw/zinc/70/50/44/343705044.db2.gz ICEKQMAQLAMOAU-UHFFFAOYSA-N -1 1 182.186 1.496 50 0 ADAAMM C[C@H]1Cc2cn[nH]c2[C@@H](C(=O)[O-])C1 98096556 343705356 /nfs/dbraw/zinc/70/53/56/343705356.db2.gz DSTIDLFYXZXZTM-FSPLSTOPSA-N -1 1 180.207 1.160 50 0 in-vitro ADAAMM C[C@H]1Cc2cn[nH]c2[C@H](C(=O)[O-])C1 98096554 343705577 /nfs/dbraw/zinc/70/55/77/343705577.db2.gz DSTIDLFYXZXZTM-CAHLUQPWSA-N -1 1 180.207 1.160 50 0 in-vitro ADAAMM Cc1cc(=O)n(-c2ccccc2)[n-]1 100006441 343708334 /nfs/dbraw/zinc/70/83/34/343708334.db2.gz KZQYIMCESJLPQH-UHFFFAOYSA-N -1 1 174.203 1.474 50 0 endogenous,world ADAAMM CCC1CC(=O)C=C([O-])C1 100027107 343709262 /nfs/dbraw/zinc/70/92/62/343709262.db2.gz VPRYSOJVBSTQKE-UHFFFAOYSA-N -1 1 140.182 1.335 50 0 ADAAMM Cc1[n-][nH]c(=O)c1Cc1ccccc1 100028501 343709271 /nfs/dbraw/zinc/70/92/71/343709271.db2.gz GHYQEUSBJOLBDF-JTQLQIEISA-N -1 1 188.230 1.351 50 0 ADAAMM CCCC1CC(=O)C=C([O-])C1 100029359 343709281 /nfs/dbraw/zinc/70/92/81/343709281.db2.gz RHELOIKNLIFWEO-UHFFFAOYSA-N -1 1 154.209 1.725 50 0 ADAAMM Cc1[n-][nH]c(=O)c1Cc1ccccc1 100028500 343709288 /nfs/dbraw/zinc/70/92/88/343709288.db2.gz GHYQEUSBJOLBDF-SNVBAGLBSA-N -1 1 188.230 1.351 50 0 ADAAMM Cc1cc(=O)n(-c2ccccc2)[n-]1 100026603 343709332 /nfs/dbraw/zinc/70/93/32/343709332.db2.gz PLVBQEFRONZLHO-UHFFFAOYSA-N -1 1 174.203 1.886 50 0 ADAAMM Cc1ccc(-n2[n-]c(C)cc2=O)cc1 100025295 343709335 /nfs/dbraw/zinc/70/93/35/343709335.db2.gz YAVQZXBVUORYNQ-UHFFFAOYSA-N -1 1 188.230 1.782 50 0 ADAAMM CCC([O-])=CC(=O)C(F)(F)F 100041072 343709546 /nfs/dbraw/zinc/70/95/46/343709546.db2.gz SBRYTXXHTKCMFT-UHFFFAOYSA-N -1 1 168.114 1.487 50 0 ADAAMM CCn1c(=O)cc([O-])c2ccccc21 100287271 343714767 /nfs/dbraw/zinc/71/47/67/343714767.db2.gz BGDQBJBWFAWHHJ-UHFFFAOYSA-N -1 1 189.214 1.727 50 0 ADAAMM O=C1C=C([O-])CC(C2CC2)C1 100559250 343718947 /nfs/dbraw/zinc/71/89/47/343718947.db2.gz HODUOLKLCSAVBB-UHFFFAOYSA-N -1 1 152.193 1.335 50 0 in-vitro ADAAMM CCC(=O)c1c([O-])cc(C)oc1=O 100953939 343721301 /nfs/dbraw/zinc/72/13/01/343721301.db2.gz FAWZRQXZYFUEKB-UHFFFAOYSA-N -1 1 182.175 1.247 50 0 ADAAMM Cc1c(-c2ccccc2)[n-][nH]c1=O 101370083 343723571 /nfs/dbraw/zinc/72/35/71/343723571.db2.gz LGTHDEQOOGHEIX-SSDOTTSWSA-N -1 1 174.203 1.157 50 0 ADAAMM Cc1cc(Br)c([O-])cn1 115131758 343766179 /nfs/dbraw/zinc/76/61/79/343766179.db2.gz VEJDEFSSYYYNJE-UHFFFAOYSA-N -1 1 188.024 1.858 50 0 ADAAMM Cc1cc(F)c([O-])c(F)c1 113182922 343757277 /nfs/dbraw/zinc/75/72/77/343757277.db2.gz VNLMUKFUXHUZRK-UHFFFAOYSA-N -1 1 144.120 1.979 50 0 ADAAMM O=c1[nH]cc(C(F)(F)F)cc1[O-] 115001786 343765600 /nfs/dbraw/zinc/76/56/00/343765600.db2.gz OOFGZDCVYPUSBJ-UHFFFAOYSA-N -1 1 179.097 1.099 50 0 ADAAMM N#CC=C([O-])c1cccc(Cl)n1 118195482 343774963 /nfs/dbraw/zinc/77/49/63/343774963.db2.gz YTZJJJDHWGOYFK-UHFFFAOYSA-N -1 1 180.594 1.831 50 0 ADAAMM Cc1cc([O-])cc2oc(=O)sc12 138711336 343989826 /nfs/dbraw/zinc/98/98/26/343989826.db2.gz QQYJAGMAPKWBJA-UHFFFAOYSA-N -1 1 182.200 1.869 50 0 ADAAMM CCCC(=O)C1=C([O-])CCCC1=O 141170010 344004022 /nfs/dbraw/zinc/00/40/22/344004022.db2.gz DDDFSNSXTSYLBZ-UHFFFAOYSA-N -1 1 182.219 1.294 50 0 ADAAMM CC(C)(C)C(=O)C1=C([O-])CCCC1=O 141166899 344004164 /nfs/dbraw/zinc/00/41/64/344004164.db2.gz ODQLVYOBNXCOJQ-UHFFFAOYSA-N -1 1 196.246 1.540 50 0 ADAAMM Nc1ccc(F)c([O-])c1F 145524606 344033845 /nfs/dbraw/zinc/03/38/45/344033845.db2.gz KSSLPYUSZMMAPH-UHFFFAOYSA-N -1 1 145.108 1.253 50 0 ADAAMM Nc1cc(F)cc([O-])c1F 146150246 344038665 /nfs/dbraw/zinc/03/86/65/344038665.db2.gz FRZBCJQUYGTJKW-UHFFFAOYSA-N -1 1 145.108 1.253 50 0 ADAAMM CC(C)CCn1[n-]ccc1=O 157079947 344100510 /nfs/dbraw/zinc/10/05/10/344100510.db2.gz JLWBIPMWYYLWPZ-UHFFFAOYSA-N -1 1 154.213 1.635 50 0 ADAAMM O=c1cc(C(F)(F)F)[nH]c([O-])c1F 169064255 344343485 /nfs/dbraw/zinc/34/34/85/344343485.db2.gz REYZQQUOECVQSY-UHFFFAOYSA-N -1 1 197.087 1.651 50 0 ADAAMM CC[C@H](C)[C@@H]1N[C@@H](C(=O)[O-])CS1 169616489 344351364 /nfs/dbraw/zinc/35/13/64/344351364.db2.gz VFUSLWYDMLQHQH-RRKCRQDMSA-N -1 1 189.280 1.148 50 0 ADAAMM CC[C@H](C)[C@H]1N[C@@H](C(=O)[O-])CS1 169616491 344351437 /nfs/dbraw/zinc/35/14/37/344351437.db2.gz VFUSLWYDMLQHQH-XVMARJQXSA-N -1 1 189.280 1.148 50 0 ADAAMM COC(=O)c1c(C)n[nH]c1C(C)C 196734158 344358903 /nfs/dbraw/zinc/35/89/03/344358903.db2.gz RGWSCPIZOATVLA-UHFFFAOYSA-N -1 1 182.223 1.628 50 0 ADAAMM Cc1cc(C(=O)[O-])c([O-])c(C)[nH+]1 211524216 344378331 /nfs/dbraw/zinc/37/83/31/344378331.db2.gz HMUZXOCYGAVFIY-UHFFFAOYSA-N -1 1 167.164 1.102 50 0 ADAAMM Cc1cc(C(=O)[O-])c(O)c(C)n1 211524216 344378333 /nfs/dbraw/zinc/37/83/33/344378333.db2.gz HMUZXOCYGAVFIY-UHFFFAOYSA-N -1 1 167.164 1.102 50 0 ADAAMM COc1cc(Cl)cc([O-])c1C=O 216138786 344395035 /nfs/dbraw/zinc/39/50/35/344395035.db2.gz SUWIKBDAVNNQSD-UHFFFAOYSA-N -1 1 186.594 1.867 50 0 ADAAMM CCCCOC(=O)c1nc[n-]c1C=O 222894550 344455177 /nfs/dbraw/zinc/45/51/77/344455177.db2.gz INPDRFQWCFSDSM-UHFFFAOYSA-N -1 1 196.206 1.179 50 0 ADAAMM Cc1nn(C(=O)OC(C)(C)C)cc1[O-] 238509338 344810127 /nfs/dbraw/zinc/81/01/27/344810127.db2.gz YEESJLLYIOGDSB-UHFFFAOYSA-N -1 1 198.222 1.680 50 0 ADAAMM O=c1cc(F)[n-]cc1C(F)(F)F 238700423 344820043 /nfs/dbraw/zinc/82/00/43/344820043.db2.gz YFWNJVJQECDYSX-UHFFFAOYSA-N -1 1 181.088 1.945 50 0 ADAAMM O=c1cc([O-])c(C(F)(F)F)c[nH]1 238705400 344820601 /nfs/dbraw/zinc/82/06/01/344820601.db2.gz BFIILGATXITSJB-UHFFFAOYSA-N -1 1 179.097 1.512 50 0 ADAAMM O=Cc1ccc([O-])c(OCCF)c1 238714688 344821207 /nfs/dbraw/zinc/82/12/07/344821207.db2.gz DMQDYXNGYCSXPS-UHFFFAOYSA-N -1 1 184.166 1.553 50 0 ADAAMM O=c1oc2cc([O-])cc(O)c2s1 238720174 344821636 /nfs/dbraw/zinc/82/16/36/344821636.db2.gz SIOJEWSWLKEPKJ-UHFFFAOYSA-N -1 1 184.172 1.266 50 0 ADAAMM O=Cc1nc2cccc([O-])c2s1 238726657 344822014 /nfs/dbraw/zinc/82/20/14/344822014.db2.gz WLGJHGTVJMYIEW-UHFFFAOYSA-N -1 1 179.200 1.814 50 0 ADAAMM [O-]c1c(CO)ccnc1C(F)(F)F 238728095 344822290 /nfs/dbraw/zinc/82/22/90/344822290.db2.gz HHPYXRVDGPZUTF-UHFFFAOYSA-N -1 1 193.124 1.298 50 0 ADAAMM O=c1cc[n-]c(C(F)(F)F)c1F 238728577 344822461 /nfs/dbraw/zinc/82/24/61/344822461.db2.gz FLZXBRZANXCZLB-UHFFFAOYSA-N -1 1 181.088 1.945 50 0 ADAAMM O=c1cc[n-]c(F)c1C(F)(F)F 238728676 344822601 /nfs/dbraw/zinc/82/26/01/344822601.db2.gz JETWAIGEGHLJRB-UHFFFAOYSA-N -1 1 181.088 1.945 50 0 ADAAMM CCCNC(=O)c1cc([O-])cc(F)c1 261494189 344956394 /nfs/dbraw/zinc/95/63/94/344956394.db2.gz RQLOHOALKAGFHD-UHFFFAOYSA-N -1 1 197.209 1.671 50 0 ADAAMM Cc1cc(F)cc([O-])c1F 263624974 344956955 /nfs/dbraw/zinc/95/69/55/344956955.db2.gz VRODIMUFGKGXBJ-UHFFFAOYSA-N -1 1 144.120 1.979 50 0 ADAAMM O=c1[n-]ccn(C2CCCCC2)c1=O 409423150 346679777 /nfs/dbraw/zinc/67/97/77/346679777.db2.gz PBICJMAECGSKCA-UHFFFAOYSA-N -1 1 194.234 1.042 50 0 ADAAMM CC(C)C[C@@H](N)c1ocnc1C(=O)[O-] 616568939 347096156 /nfs/dbraw/zinc/09/61/56/347096156.db2.gz ODQKWKDWDYGPGY-ZCFIWIBFSA-N -1 1 198.222 1.419 50 0 ADAAMM CC(C)C[C@H](N)c1ocnc1C(=O)[O-] 616568938 347096234 /nfs/dbraw/zinc/09/62/34/347096234.db2.gz ODQKWKDWDYGPGY-LURJTMIESA-N -1 1 198.222 1.419 50 0 ADAAMM [O-]c1cccnc1-c1ncccc1O 39995 351267964 /nfs/dbraw/zinc/26/79/64/351267964.db2.gz RJNRKZBHLCOHNM-UHFFFAOYSA-N -1 1 188.186 1.555 50 0 in-vitro ADAAMM O=c1ccc2ccc([O-])cc2o1 58111 351269243 /nfs/dbraw/zinc/26/92/43/351269243.db2.gz ORHBXUUXSCNDEV-UHFFFAOYSA-N -1 1 162.144 1.499 50 0 aggregator,endogenous,in-man ADAAMM O=Cc1cc(Cl)ccc1[O-] 152645 351270288 /nfs/dbraw/zinc/27/02/88/351270288.db2.gz FUGKCSRLAQKUHG-UHFFFAOYSA-N -1 1 156.568 1.858 50 0 ADAAMM [O-]c1cncc(Cl)c1 164486 351272382 /nfs/dbraw/zinc/27/23/82/351272382.db2.gz TUIDQYRZDZRHPQ-UHFFFAOYSA-N -1 1 129.546 1.441 50 0 in-vitro ADAAMM [O-]c1cccnc1C[NH+]1CCCCC1 393721 351277950 /nfs/dbraw/zinc/27/79/50/351277950.db2.gz BMRGAJCUJCTATP-UHFFFAOYSA-N -1 1 192.262 1.773 50 0 in-vitro ADAAMM [O-]c1cc(F)ccc1F 409280 351280151 /nfs/dbraw/zinc/28/01/51/351280151.db2.gz INXKVYFOWNAVMU-UHFFFAOYSA-N -1 1 130.093 1.670 50 0 in-vivo ADAAMM [O-]c1cc(F)cc(F)c1 406989 351280349 /nfs/dbraw/zinc/28/03/49/351280349.db2.gz HJSSBIMVTMYKPD-UHFFFAOYSA-N -1 1 130.093 1.670 50 0 in-vivo ADAAMM [S-]c1nnc2oc3ccccc3n12 1430869 351285359 /nfs/dbraw/zinc/28/53/59/351285359.db2.gz KPEGFQOPPOCTBZ-UHFFFAOYSA-N -1 1 191.215 1.764 50 0 ADAAMM O=Cc1[n-]c(Cl)c(C=O)c1Cl 1388465 351285547 /nfs/dbraw/zinc/28/55/47/351285547.db2.gz WXAGUHKVWPKZMQ-UHFFFAOYSA-N -1 1 192.001 1.947 50 0 ADAAMM O=c1cn[n-]c2cccc(Cl)c12 1704376 351296097 /nfs/dbraw/zinc/29/60/97/351296097.db2.gz VGYNFJOQGOSTCP-UHFFFAOYSA-N -1 1 180.594 1.577 50 0 ADAAMM O=[P@]([O-])(O)CCc1ccccc1 1725600 351297638 /nfs/dbraw/zinc/29/76/38/351297638.db2.gz BFDYSJCMAFSRDH-UHFFFAOYSA-N -1 1 186.147 1.407 50 0 ADAAMM O=c1cn[n-]c2cc(Cl)ccc12 1728138 351298574 /nfs/dbraw/zinc/29/85/74/351298574.db2.gz PBZDLEGIQGUEIW-UHFFFAOYSA-N -1 1 180.594 1.577 50 0 ADAAMM [O-]c1ccc(CO)cc1Cl 1760433 351299398 /nfs/dbraw/zinc/29/93/98/351299398.db2.gz KWFBSEGXKSQRCG-UHFFFAOYSA-N -1 1 158.584 1.538 50 0 ADAAMM O=Cc1c([O-])cccc1Cl 2023830 351302342 /nfs/dbraw/zinc/30/23/42/351302342.db2.gz MVTWVXYIKIVAOJ-UHFFFAOYSA-N -1 1 156.568 1.858 50 0 in-vitro ADAAMM S=c1[n-]nc2ccccn12 2510522 351307882 /nfs/dbraw/zinc/30/78/82/351307882.db2.gz ZQMDNIPQCWNIMG-UHFFFAOYSA-N -1 1 151.194 1.018 50 0 in-vitro ADAAMM [O-]c1cnc(Cl)c(F)c1 2524877 351308109 /nfs/dbraw/zinc/30/81/09/351308109.db2.gz VEHUGRIKMHCJLQ-UHFFFAOYSA-N -1 1 147.536 1.580 50 0 in-vitro ADAAMM O=Cc1ccc(F)cc1[O-] 2510730 351308269 /nfs/dbraw/zinc/30/82/69/351308269.db2.gz GBJJCODOZGPTBC-UHFFFAOYSA-N -1 1 140.113 1.344 50 0 ADAAMM CCOc1cc(C=O)ccc1[O-] 2567934 351312444 /nfs/dbraw/zinc/31/24/44/351312444.db2.gz CBOQJANXLMLOSS-UHFFFAOYSA-N -1 1 166.176 1.603 50 0 endogenous,in-man ADAAMM O=Cc1c([O-])cccc1F 2572868 351313208 /nfs/dbraw/zinc/31/32/08/351313208.db2.gz FZIBGCDUHZBOLA-UHFFFAOYSA-N -1 1 140.113 1.344 50 0 in-vitro ADAAMM [O-]c1cc(F)c(F)c(F)c1 2584330 351314169 /nfs/dbraw/zinc/31/41/69/351314169.db2.gz ZRTWIJKGTUGZJY-UHFFFAOYSA-N -1 1 148.083 1.810 50 0 in-vitro ADAAMM O=c1cc2c3c(cc([O-])cc3o1)OC2 2910726 351315098 /nfs/dbraw/zinc/31/50/98/351315098.db2.gz GZZDPSWHUGNQFN-UHFFFAOYSA-N -1 1 190.154 1.391 50 0 in-vitro ADAAMM Cc1ccc(C)c([P@@](=O)([O-])O)c1 3091232 351315631 /nfs/dbraw/zinc/31/56/31/351315631.db2.gz GJTJNLGUQDZCOA-UHFFFAOYSA-N -1 1 186.147 1.106 50 0 ADAAMM Cc1ccc(C)c([P@](=O)([O-])O)c1 3091232 351315633 /nfs/dbraw/zinc/31/56/33/351315633.db2.gz GJTJNLGUQDZCOA-UHFFFAOYSA-N -1 1 186.147 1.106 50 0 ADAAMM Cc1ccc([P@@](=O)([O-])O)c(C)c1 3091231 351315843 /nfs/dbraw/zinc/31/58/43/351315843.db2.gz DLXVLBCCGRQAAA-UHFFFAOYSA-N -1 1 186.147 1.106 50 0 ADAAMM Cc1ccc([P@](=O)([O-])O)c(C)c1 3091231 351315846 /nfs/dbraw/zinc/31/58/46/351315846.db2.gz DLXVLBCCGRQAAA-UHFFFAOYSA-N -1 1 186.147 1.106 50 0 ADAAMM Cc1cc(C)cc([P@@](=O)([O-])O)c1 3091233 351315944 /nfs/dbraw/zinc/31/59/44/351315944.db2.gz PXVDXSZVEZXVMG-UHFFFAOYSA-N -1 1 186.147 1.106 50 0 ADAAMM Cc1cc(C)cc([P@](=O)([O-])O)c1 3091233 351315949 /nfs/dbraw/zinc/31/59/49/351315949.db2.gz PXVDXSZVEZXVMG-UHFFFAOYSA-N -1 1 186.147 1.106 50 0 ADAAMM Cc1cccc([P@@](=O)([O-])O)c1C 3091230 351316055 /nfs/dbraw/zinc/31/60/55/351316055.db2.gz AOYVABWPDDHCDE-UHFFFAOYSA-N -1 1 186.147 1.106 50 0 ADAAMM Cc1cccc([P@](=O)([O-])O)c1C 3091230 351316056 /nfs/dbraw/zinc/31/60/56/351316056.db2.gz AOYVABWPDDHCDE-UHFFFAOYSA-N -1 1 186.147 1.106 50 0 ADAAMM S=c1[n-]sc(=S)[nH]1 4170603 351325085 /nfs/dbraw/zinc/32/50/85/351325085.db2.gz OTNSJAUBOYWVEB-UHFFFAOYSA-N -1 1 150.253 1.116 50 0 ADAAMM O=Cc1ccc(Cl)cc1[O-] 4290770 351327749 /nfs/dbraw/zinc/32/77/49/351327749.db2.gz QNZWAJZEJAOVPN-UHFFFAOYSA-N -1 1 156.568 1.858 50 0 in-vitro ADAAMM S=c1[n-]cnc2n[nH]cc12 4353300 351328921 /nfs/dbraw/zinc/32/89/21/351328921.db2.gz PYAOPMWCFSVFOT-UHFFFAOYSA-N -1 1 152.182 1.015 50 0 in-man ADAAMM O=Nc1ccc(O)c(N=O)c1[O-] 4403025 351329067 /nfs/dbraw/zinc/32/90/67/351329067.db2.gz IBZJGOGLCABLDJ-UHFFFAOYSA-N -1 1 168.108 1.894 50 0 ADAAMM O=c1ccnc(Nc2ccccc2)[n-]1 5286386 351341196 /nfs/dbraw/zinc/34/11/96/351341196.db2.gz LUXZSFUVMDGVNE-UHFFFAOYSA-N -1 1 187.202 1.514 50 0 ADAAMM O=c1cc[n-]n1-c1ccccc1 5519478 351345470 /nfs/dbraw/zinc/34/54/70/351345470.db2.gz ILPGQKHPPSSCBS-UHFFFAOYSA-N -1 1 160.176 1.166 50 0 ADAAMM S=c1[n-]nc(C2CC2)o1 5936189 351348369 /nfs/dbraw/zinc/34/83/69/351348369.db2.gz MOBWRVHKGDLTHD-UHFFFAOYSA-N -1 1 142.183 1.236 50 0 in-vitro ADAAMM O=c1ccc2c([O-])cc(O)cc2o1 6093474 351350333 /nfs/dbraw/zinc/35/03/33/351350333.db2.gz KIQQFVJHWNCGAU-UHFFFAOYSA-N -1 1 178.143 1.204 50 0 biogenic,in-vitro ADAAMM O=c1cc([O-])[nH]c2ccc(F)cc12 6666846 351353608 /nfs/dbraw/zinc/35/36/08/351353608.db2.gz ZFBAAIYKVIMWHY-UHFFFAOYSA-N -1 1 179.150 1.785 50 0 ADAAMM CCSc1nc(C)cc(=O)[n-]1 8580587 351355951 /nfs/dbraw/zinc/35/59/51/351355951.db2.gz GWLLWUMNUBVQDE-UHFFFAOYSA-N -1 1 170.237 1.190 50 0 in-vitro ADAAMM O=c1cc2ccccc2c([O-])[nH]1 8622649 351356193 /nfs/dbraw/zinc/35/61/93/351356193.db2.gz QFNFXYPFSYJCDF-UHFFFAOYSA-N -1 1 161.160 1.234 50 0 ADAAMM CC[C@@H](C)n1c(N)cc(=O)[n-]c1=S 12394986 351364402 /nfs/dbraw/zinc/36/44/02/351364402.db2.gz GAXKBENAAHVDDW-RXMQYKEDSA-N -1 1 199.279 1.459 50 0 ADAAMM [O-]c1cccc2nsnc12 12375028 351364756 /nfs/dbraw/zinc/36/47/56/351364756.db2.gz HYQIDLQSPAWDSE-UHFFFAOYSA-N -1 1 152.178 1.397 50 0 ADAAMM S=c1[n-]ncn1C1CC1 12505081 351366333 /nfs/dbraw/zinc/36/63/33/351366333.db2.gz RQECFEVNVXJQEC-UHFFFAOYSA-N -1 1 141.199 1.276 50 0 in-vitro ADAAMM O=Cc1c(F)ccc([O-])c1F 12956563 351367571 /nfs/dbraw/zinc/36/75/71/351367571.db2.gz NHGSYGIEJAONJB-UHFFFAOYSA-N -1 1 158.103 1.483 50 0 in-vitro ADAAMM O=[P@]([O-])(O)Cc1cccc(F)c1 13542365 351370054 /nfs/dbraw/zinc/37/00/54/351370054.db2.gz FEASAQQGBIZVJR-UHFFFAOYSA-N -1 1 190.110 1.503 50 0 ADAAMM CCSc1nc(C)c(C)c(=O)[n-]1 13597390 351371681 /nfs/dbraw/zinc/37/16/81/351371681.db2.gz FWSSUAUZSSDSFF-UHFFFAOYSA-N -1 1 184.264 1.499 50 0 ADAAMM O=Cc1c([O-])ccc(F)c1F 15444596 351379016 /nfs/dbraw/zinc/37/90/16/351379016.db2.gz HCXZOHFGXHDGRF-UHFFFAOYSA-N -1 1 158.103 1.483 50 0 in-vitro ADAAMM O=c1cc([O-])nc(-c2ccccc2)[nH]1 18189914 351385059 /nfs/dbraw/zinc/38/50/59/351385059.db2.gz WTDXDRUHQKVYKO-UHFFFAOYSA-N -1 1 188.186 1.143 50 0 in-vitro ADAAMM O=Cc1cc(=O)c2ccccc2[n-]1 19090057 351386189 /nfs/dbraw/zinc/38/61/89/351386189.db2.gz PCPFJNLCUUEVDQ-UHFFFAOYSA-N -1 1 173.171 1.341 50 0 in-vitro ADAAMM O=[P@]([O-])(O)[C@@H]1C=Cc2ccccc21 19418332 351389516 /nfs/dbraw/zinc/38/95/16/351389516.db2.gz OFFLJKPNVQXOFL-SECBINFHSA-N -1 1 196.142 1.932 50 0 ADAAMM CC(C)C[C@H]1N[C@H](C(=O)[O-])CS1 19438960 351390914 /nfs/dbraw/zinc/39/09/14/351390914.db2.gz JCBJUCIPRGKOCN-BQBZGAKWSA-N -1 1 189.280 1.148 50 0 in-vitro ADAAMM CC(C)C[C@@H]1N[C@H](C(=O)[O-])CS1 19438958 351390952 /nfs/dbraw/zinc/39/09/52/351390952.db2.gz JCBJUCIPRGKOCN-NKWVEPMBSA-N -1 1 189.280 1.148 50 0 in-vitro ADAAMM CC(C)C[C@H]1N[C@@H](C(=O)[O-])CS1 19438956 351391252 /nfs/dbraw/zinc/39/12/52/351391252.db2.gz JCBJUCIPRGKOCN-RQJHMYQMSA-N -1 1 189.280 1.148 50 0 in-vitro ADAAMM CC(C)C[C@@H]1N[C@@H](C(=O)[O-])CS1 19438954 351391708 /nfs/dbraw/zinc/39/17/08/351391708.db2.gz JCBJUCIPRGKOCN-RNFRBKRXSA-N -1 1 189.280 1.148 50 0 in-vitro ADAAMM O=[P@]([O-])(O)/C=C/c1ccccc1 20057751 351399969 /nfs/dbraw/zinc/39/99/69/351399969.db2.gz PGKQTZHDCHKDQK-VOTSOKGWSA-N -1 1 184.131 1.835 50 0 ADAAMM [O-]c1cnc(F)c(Br)c1 21981944 351408950 /nfs/dbraw/zinc/40/89/50/351408950.db2.gz APZDTSYBPUWQHB-UHFFFAOYSA-N -1 1 191.987 1.689 50 0 ADAAMM [O-]c1cnc(F)c(Cl)c1 21981948 351409172 /nfs/dbraw/zinc/40/91/72/351409172.db2.gz IETLNKVWDZYCPN-UHFFFAOYSA-N -1 1 147.536 1.580 50 0 in-vitro ADAAMM [O-]c1cccc2ocnc12 29865984 351421719 /nfs/dbraw/zinc/42/17/19/351421719.db2.gz MGQPBXGHGXFKJW-UHFFFAOYSA-N -1 1 135.122 1.533 50 0 in-vitro ADAAMM O=Cc1cccc([O-])c1F 32179814 351427379 /nfs/dbraw/zinc/42/73/79/351427379.db2.gz JHPNLGYUKQTWHN-UHFFFAOYSA-N -1 1 140.113 1.344 50 0 in-vitro ADAAMM O=Cc1ccc(F)c([O-])c1 32179820 351427816 /nfs/dbraw/zinc/42/78/16/351427816.db2.gz DOULGHINSFURSM-UHFFFAOYSA-N -1 1 140.113 1.344 50 0 in-vitro ADAAMM O=[P@]([O-])(O)Cc1ccc(F)cc1 34410480 351439931 /nfs/dbraw/zinc/43/99/31/351439931.db2.gz RHUKKXTWNWQHJT-UHFFFAOYSA-N -1 1 190.110 1.503 50 0 ADAAMM CC(C)C(=O)c1ccc([O-])cc1O 34766044 351445796 /nfs/dbraw/zinc/44/57/96/351445796.db2.gz XMZKXYBXQCAUHQ-UHFFFAOYSA-N -1 1 180.203 1.937 50 0 ADAAMM CC[C@@H](C)[C@H]1N[C@H](C(=O)[O-])CS1 35572334 351450444 /nfs/dbraw/zinc/45/04/44/351450444.db2.gz VFUSLWYDMLQHQH-VQVTYTSYSA-N -1 1 189.280 1.148 50 0 ADAAMM CC[C@@H](C)[C@@H]1N[C@H](C(=O)[O-])CS1 35572330 351451044 /nfs/dbraw/zinc/45/10/44/351451044.db2.gz VFUSLWYDMLQHQH-DSYKOEDSSA-N -1 1 189.280 1.148 50 0 ADAAMM O=Cc1sc(=O)[n-]c1Cl 38885975 351484175 /nfs/dbraw/zinc/48/41/75/351484175.db2.gz JRJVASOIWDZPCZ-UHFFFAOYSA-N -1 1 163.585 1.315 50 0 in-vitro ADAAMM [O-]c1cnc(C(F)F)nc1 39052645 351485853 /nfs/dbraw/zinc/48/58/53/351485853.db2.gz OYNYOGKLXVGLRT-UHFFFAOYSA-N -1 1 146.096 1.120 50 0 ADAAMM [O-]c1cc(F)c(CO)c(F)c1 39060480 351486882 /nfs/dbraw/zinc/48/68/82/351486882.db2.gz RQMJWCOEDWMJLS-UHFFFAOYSA-N -1 1 160.119 1.163 50 0 in-vitro ADAAMM [O-]c1ccc2n[nH]cc2c1F 39059411 351486985 /nfs/dbraw/zinc/48/69/85/351486985.db2.gz LMCVLLSQSMSLNV-UHFFFAOYSA-N -1 1 152.128 1.408 50 0 in-vitro ADAAMM [O-]c1ccc2n[nH]cc2c1Cl 39129168 351494403 /nfs/dbraw/zinc/49/44/03/351494403.db2.gz SGGVCALTHVTDBA-UHFFFAOYSA-N -1 1 168.583 1.922 50 0 in-vitro ADAAMM O=Cc1[nH]nc2cc(C(=O)[O-])ccc12 44185540 351536603 /nfs/dbraw/zinc/53/66/03/351536603.db2.gz HSRKNZOHAZLZKQ-UHFFFAOYSA-N -1 1 190.158 1.074 50 0 in-vitro ADAAMM [O-]c1cc(F)ccc1-c1cc[nH]n1 44672072 351539802 /nfs/dbraw/zinc/53/98/02/351539802.db2.gz OANZZWQSSUTHLQ-UHFFFAOYSA-N -1 1 178.166 1.921 50 0 ADAAMM C[C@@H]1C(=O)[N-]C(=O)c2ccccc21 45068486 351542056 /nfs/dbraw/zinc/54/20/56/351542056.db2.gz BGDGIJFKHZEBGN-LURJTMIESA-N -1 1 175.187 1.060 50 0 in-vitro ADAAMM O=Cc1nc2c([O-])cccc2s1 45237850 351543060 /nfs/dbraw/zinc/54/30/60/351543060.db2.gz VVWKVIFXTJIDRV-UHFFFAOYSA-N -1 1 179.200 1.814 50 0 ADAAMM [O-]c1cccc2cnoc12 49584985 351547470 /nfs/dbraw/zinc/54/74/70/351547470.db2.gz IUWKCOMOHIDVRE-UHFFFAOYSA-N -1 1 135.122 1.533 50 0 in-vitro ADAAMM O=Cc1cc([O-])cc(F)c1 58824993 351581586 /nfs/dbraw/zinc/58/15/86/351581586.db2.gz ZPFKVITWFGSOHH-UHFFFAOYSA-N -1 1 140.113 1.344 50 0 in-vitro ADAAMM O=[P@@]([O-])(O)Cc1ccc(O)cc1 71773906 351612790 /nfs/dbraw/zinc/61/27/90/351612790.db2.gz ZHBRSHSRMYZHLS-UHFFFAOYSA-N -1 1 188.119 1.070 50 0 in-vitro ADAAMM CC(C)COc1cc(C(=O)[O-])[nH]n1 72209322 351616280 /nfs/dbraw/zinc/61/62/80/351616280.db2.gz LHALUPYEFNGNNI-UHFFFAOYSA-N -1 1 184.195 1.143 50 0 ADAAMM [O-]c1cccnc1C(F)(F)F 72265977 351618924 /nfs/dbraw/zinc/61/89/24/351618924.db2.gz GRBFIRPGPOFDKK-UHFFFAOYSA-N -1 1 163.098 1.806 50 0 in-vitro ADAAMM [O-]c1cnc(F)cc1F 79066820 351630212 /nfs/dbraw/zinc/63/02/12/351630212.db2.gz AWZXKMWNYBJVLA-UHFFFAOYSA-N -1 1 131.081 1.065 50 0 in-vitro ADAAMM CC(C)(C)Cc1cn[nH]c1CC(=O)[O-] 82385807 351636171 /nfs/dbraw/zinc/63/61/71/351636171.db2.gz LOYKGRBQQYRGNT-UHFFFAOYSA-N -1 1 196.250 1.625 50 0 ADAAMM O=Cc1cc([O-])c2ccoc2c1 82404963 351637134 /nfs/dbraw/zinc/63/71/34/351637134.db2.gz DVBCKDHIZDOANU-UHFFFAOYSA-N -1 1 162.144 1.951 50 0 in-vitro ADAAMM [O-]c1cc(F)c2c[nH]nc2c1 85224298 351652633 /nfs/dbraw/zinc/65/26/33/351652633.db2.gz CPPKHLKUXJHWET-UHFFFAOYSA-N -1 1 152.128 1.408 50 0 in-vitro ADAAMM [O-]c1cc2c[nH]nc2cc1F 89197074 351663167 /nfs/dbraw/zinc/66/31/67/351663167.db2.gz XDJJDOKXCSVOFZ-UHFFFAOYSA-N -1 1 152.128 1.408 50 0 in-vitro ADAAMM [O-]c1cc(CO)ccc1Cl 90411493 351665190 /nfs/dbraw/zinc/66/51/90/351665190.db2.gz ITKUBFQRQGBYTB-UHFFFAOYSA-N -1 1 158.584 1.538 50 0 in-vitro ADAAMM [O-]c1cnc(C(F)(F)F)nc1 91689897 351666292 /nfs/dbraw/zinc/66/62/92/351666292.db2.gz QPAXXIOBBIIATH-UHFFFAOYSA-N -1 1 164.086 1.201 50 0 in-vitro ADAAMM O=Cc1cc(F)c(Cl)cc1[O-] 95635198 351671120 /nfs/dbraw/zinc/67/11/20/351671120.db2.gz IDTOALDXDPGKRJ-UHFFFAOYSA-N -1 1 174.558 1.997 50 0 ADAAMM O=Cc1ccc([O-])c(OC(F)F)c1 95642833 351671318 /nfs/dbraw/zinc/67/13/18/351671318.db2.gz BQWJKJOZIXNRID-UHFFFAOYSA-N -1 1 188.129 1.806 50 0 in-vitro ADAAMM O=c1[n-]c(Cl)ccc1F 95768675 351673322 /nfs/dbraw/zinc/67/33/22/351673322.db2.gz OVBUBBZWODRDRD-UHFFFAOYSA-N -1 1 147.536 1.580 50 0 ADAAMM O=c1cc[n-]n1-c1ccccc1 100003571 351686034 /nfs/dbraw/zinc/68/60/34/351686034.db2.gz XODZKIFTJBMDRO-UHFFFAOYSA-N -1 1 160.176 1.578 50 0 ADAAMM O=c1cc[n-]n1Cc1ccccc1 100023450 351687110 /nfs/dbraw/zinc/68/71/10/351687110.db2.gz GEKKVJZEAPEPQE-UHFFFAOYSA-N -1 1 174.203 1.637 50 0 ADAAMM CC(C)CC1CC(=O)C=C([O-])C1 100029489 351687563 /nfs/dbraw/zinc/68/75/63/351687563.db2.gz LQNQODXUTPLCGH-UHFFFAOYSA-N -1 1 168.236 1.971 50 0 ADAAMM Cc1c(-c2ccccc2)[n-][nH]c1=O 101370080 351705331 /nfs/dbraw/zinc/70/53/31/351705331.db2.gz LGTHDEQOOGHEIX-ZETCQYMHSA-N -1 1 174.203 1.157 50 0 ADAAMM CC(C)C[C@H](N)c1ncc(C(=O)[O-])o1 107252967 351719256 /nfs/dbraw/zinc/71/92/56/351719256.db2.gz GBXLFGLTSVDWCI-LURJTMIESA-N -1 1 198.222 1.419 50 0 ADAAMM CC(C)C[C@@H](N)c1ncc(C(=O)[O-])o1 107252970 351719305 /nfs/dbraw/zinc/71/93/05/351719305.db2.gz GBXLFGLTSVDWCI-ZCFIWIBFSA-N -1 1 198.222 1.419 50 0 ADAAMM Cc1nc2cc(F)c(C(=O)[O-])cc2[nH]1 133006594 351737595 /nfs/dbraw/zinc/73/75/95/351737595.db2.gz XYQXKHCXNTVFLU-UHFFFAOYSA-N -1 1 194.165 1.709 50 0 ADAAMM CC[C@@H](C)[C@H]1N[C@@H](C(=O)[O-])CS1 169616490 351770059 /nfs/dbraw/zinc/77/00/59/351770059.db2.gz VFUSLWYDMLQHQH-QYNIQEEDSA-N -1 1 189.280 1.148 50 0 ADAAMM CC[C@@H](C)[C@@H]1N[C@@H](C(=O)[O-])CS1 169616488 351770127 /nfs/dbraw/zinc/77/01/27/351770127.db2.gz VFUSLWYDMLQHQH-FSDSQADBSA-N -1 1 189.280 1.148 50 0 ADAAMM O=Cc1nc(C(F)(F)F)ccc1[O-] 238713434 351824332 /nfs/dbraw/zinc/82/43/32/351824332.db2.gz UOXVIYIDCPTIMW-UHFFFAOYSA-N -1 1 191.108 1.619 50 0 ADAAMM S=c1nc(-c2ccccc2)nc[n-]1 16124896 371622521 /nfs/dbraw/zinc/62/25/21/371622521.db2.gz HZDDITRJLSQBSK-UHFFFAOYSA-N -1 1 189.243 1.827 50 0 in-vitro ADAAMM [O-]c1cnccc1C(F)(F)F 19616318 371629319 /nfs/dbraw/zinc/62/93/19/371629319.db2.gz WKCPGVBFXQBORW-UHFFFAOYSA-N -1 1 163.098 1.806 50 0 in-vitro ADAAMM CCS(=O)(=O)c1ccc([O-])cc1 59463673 371637528 /nfs/dbraw/zinc/63/75/28/371637528.db2.gz QIFHJXTUYMXRID-UHFFFAOYSA-N -1 1 186.232 1.186 50 0 ADAAMM O=S(=O)(c1ccc([O-])cc1)C1CC1 59758297 371638453 /nfs/dbraw/zinc/63/84/53/371638453.db2.gz GUHLGXQIMBKAIC-UHFFFAOYSA-N -1 1 198.243 1.328 50 0 ADAAMM O=Cc1ccc([O-])c(OCC2CC2)c1 91301250 371655495 /nfs/dbraw/zinc/65/54/95/371655495.db2.gz MLAZVBDTWHMFRL-UHFFFAOYSA-N -1 1 192.214 1.994 50 0 ADAAMM C[C@@H]1Cc2cn[nH]c2[C@@H](C(=O)[O-])C1 98096555 371657202 /nfs/dbraw/zinc/65/72/02/371657202.db2.gz DSTIDLFYXZXZTM-VDTYLAMSSA-N -1 1 180.207 1.160 50 0 in-vitro ADAAMM C[C@@H]1Cc2cn[nH]c2[C@H](C(=O)[O-])C1 98096553 371657387 /nfs/dbraw/zinc/65/73/87/371657387.db2.gz DSTIDLFYXZXZTM-IYSWYEEDSA-N -1 1 180.207 1.160 50 0 in-vitro ADAAMM O=c1cc([O-])[nH]c2ccccc12 100009415 371659144 /nfs/dbraw/zinc/65/91/44/371659144.db2.gz HDHQZCHIXUUSMK-UHFFFAOYSA-N -1 1 161.160 1.646 50 0 biogenic,in-vitro ADAAMM CC(C)C(=O)C1=C([O-])CCCC1=O 100855636 371661116 /nfs/dbraw/zinc/66/11/16/371661116.db2.gz UITLXUDOVHAVGM-UHFFFAOYSA-N -1 1 182.219 1.150 50 0 ADAAMM CC(C)C1CC(=O)C=C([O-])C1 100011223 409441027 /nfs/dbraw/zinc/44/10/27/409441027.db2.gz DUKZQEYDAFUJMK-UHFFFAOYSA-N -1 1 154.209 1.581 50 0 in-vitro ADAAMM COc1ccc2cc(C(=O)[O-])nc-2[nH]1 238373351 573379736 /nfs/dbraw/zinc/37/97/36/573379736.db2.gz ZKSSEMQCSJXNBK-UHFFFAOYSA-N -1 1 192.174 1.270 50 0 ADAAMM Cc1cccc(-n2cnc(=O)[n-]2)c1 2523428 524145205 /nfs/dbraw/zinc/14/52/05/524145205.db2.gz MJVPLBYZTYTZRZ-UHFFFAOYSA-N -1 1 175.191 1.281 50 0 ADAAMM CCn1[n-]c(=O)cc1C(F)(F)F 34060873 630863760 /nfs/dbraw/zinc/86/37/60/630863760.db2.gz QHNIUVWBTUJMQQ-UHFFFAOYSA-N -1 1 180.129 1.215 50 0 ADAAMM O=C1CCc2cc(F)cc([O-])c21 238698523 1224238144 /nfs/dbraw/zinc/23/81/44/1224238144.db2.gz XDVHRLGAPOXZHP-UHFFFAOYSA-N -1 1 166.151 1.660 50 0 ADAAMM O=c1cc[n-]n1C1CCCC1 157078101 526375842 /nfs/dbraw/zinc/37/58/42/526375842.db2.gz IKPIGXKTVCMHTL-UHFFFAOYSA-N -1 1 152.197 1.704 50 0 ADAAMM