smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cn(-c2ccc(F)cc2N)c[nH+]1 685936611 537811867 /nfs/dbraw/zinc/81/18/67/537811867.db2.gz KVBDDKFTKQOFTD-UHFFFAOYSA-N 1 2 191.209 1.902 40 0 ADABLO Cc1cn(CCF)c[nH+]1 231581583 541321046 /nfs/dbraw/zinc/32/10/46/541321046.db2.gz MMOSVBSPZMAERK-UHFFFAOYSA-N 1 2 128.150 1.161 40 0 ADABLO Cc1cc(N)[nH+]c2[nH]ccc12 238456733 573600626 /nfs/dbraw/zinc/60/06/26/573600626.db2.gz GBTXYLBLYXBLDY-UHFFFAOYSA-N 1 2 147.181 1.454 40 0 ADABLO Cc1nc(N2CCC2)c2c([nH+]1)CCC2 1163537022 760841701 /nfs/dbraw/zinc/84/17/01/760841701.db2.gz BJNGINTVQORWTK-UHFFFAOYSA-N 1 2 189.262 1.484 40 0 ADABLO Cc1ccc([C@@H]2C[NH2+]2)cc1 18855130 1169058005 /nfs/dbraw/zinc/05/80/05/1169058005.db2.gz WUBWIOKIYUIHOZ-VIFPVBQESA-N 1 2 133.194 1.639 40 0 ADABLO Clc1ccc([C@@H]2C[NH2+]2)cc1 38234635 1169079584 /nfs/dbraw/zinc/07/95/84/1169079584.db2.gz LAVPKWQKIHTIQP-QMMMGPOBSA-N 1 2 153.612 1.984 40 0 ADABLO CCCC[C@@H]1NC(=O)C2(CCCC2)[NH2+]1 136713155 1169193562 /nfs/dbraw/zinc/19/35/62/1169193562.db2.gz CZSZQIRYTFUSKQ-SECBINFHSA-N 1 2 196.294 1.535 40 0 ADABLO CCCC[C@H]1NC(=O)C2(CCCC2)[NH2+]1 136713198 1169194879 /nfs/dbraw/zinc/19/48/79/1169194879.db2.gz CZSZQIRYTFUSKQ-VIFPVBQESA-N 1 2 196.294 1.535 40 0 ADABLO CC([NH3+])=C1C=CC(F)C=C1 1560407679 1170661664 /nfs/dbraw/zinc/66/16/64/1170661664.db2.gz QJEFNZAJFCAFQI-UHFFFAOYSA-N 1 2 138.165 1.847 40 0 ADABLO COC1C=CC(=C(C)[NH3+])C=C1 1560407667 1170663030 /nfs/dbraw/zinc/66/30/30/1170663030.db2.gz MKJCCFBUUQFASZ-UHFFFAOYSA-N 1 2 150.201 1.523 40 0 ADABLO CN(C)/C=C(\Cl)C[NH+](C)C 148921277 571968410 /nfs/dbraw/zinc/96/84/10/571968410.db2.gz PGABDZKWDBKOBE-ALCCZGGFSA-N 1 2 162.664 1.190 40 0 ADABLO Cc1cc(C)c(C=O)c(C)[nH+]1 34617707 572099688 /nfs/dbraw/zinc/09/96/88/572099688.db2.gz BFYCFODZOFWWAA-UHFFFAOYSA-N 1 2 149.193 1.819 40 0 ADABLO CC[C@@H](C)Oc1cc(N)cc[nH+]1 43569613 572201771 /nfs/dbraw/zinc/20/17/71/572201771.db2.gz FDFQZZPJGKWZNU-SSDOTTSWSA-N 1 2 166.224 1.841 40 0 ADABLO CC[C@H](C)Oc1cc(N)cc[nH+]1 43569615 572202590 /nfs/dbraw/zinc/20/25/90/572202590.db2.gz FDFQZZPJGKWZNU-ZETCQYMHSA-N 1 2 166.224 1.841 40 0 ADABLO CC1(C)COC(c2cccc(N)[nH+]2)=N1 144220297 573438601 /nfs/dbraw/zinc/43/86/01/573438601.db2.gz BCZRYTAVBTUUGO-UHFFFAOYSA-N 1 2 191.234 1.219 40 0 ADABLO Cc1cnn(-c2cc(C)[nH+]c(C)n2)c1 86829413 573640047 /nfs/dbraw/zinc/64/00/47/573640047.db2.gz BDSIYMOAMWOXLI-UHFFFAOYSA-N 1 2 188.234 1.588 40 0 ADABLO Cc1cn2c(F)cccc2[nH+]1 39080049 486723064 /nfs/dbraw/zinc/72/30/64/486723064.db2.gz PGQZJWZNXUVZBD-UHFFFAOYSA-N 1 2 150.156 1.782 40 0 ADABLO c1[nH]cc([C@@H]2CCCO2)[nH+]1 198898682 487014306 /nfs/dbraw/zinc/01/43/06/487014306.db2.gz RQSBQQCLISDHJJ-ZETCQYMHSA-N 1 2 138.170 1.261 40 0 ADABLO c1[nH]c([C@@H]2CCCO2)c[nH+]1 198898682 487014311 /nfs/dbraw/zinc/01/43/11/487014311.db2.gz RQSBQQCLISDHJJ-ZETCQYMHSA-N 1 2 138.170 1.261 40 0 ADABLO c1[nH]cc([C@H]2CCCO2)[nH+]1 198898694 487014681 /nfs/dbraw/zinc/01/46/81/487014681.db2.gz RQSBQQCLISDHJJ-SSDOTTSWSA-N 1 2 138.170 1.261 40 0 ADABLO c1[nH]c([C@H]2CCCO2)c[nH+]1 198898694 487014684 /nfs/dbraw/zinc/01/46/84/487014684.db2.gz RQSBQQCLISDHJJ-SSDOTTSWSA-N 1 2 138.170 1.261 40 0 ADABLO CC1C[NH+](Cc2nc(C(C)C)c[nH]2)C1 894609278 582517013 /nfs/dbraw/zinc/51/70/13/582517013.db2.gz PKIOOSVYVPJJOJ-UHFFFAOYSA-N 1 2 193.294 1.985 40 0 ADABLO Cc1cn(-c2ccccc2N)c[nH+]1 196813023 582713393 /nfs/dbraw/zinc/71/33/93/582713393.db2.gz GXCQDIWNAXPKLQ-UHFFFAOYSA-N 1 2 173.219 1.763 40 0 ADABLO CCc1nc(N2CC3(CC3)C2)cc[nH+]1 884518255 583479696 /nfs/dbraw/zinc/47/96/96/583479696.db2.gz JTKJNFVNVPIROW-UHFFFAOYSA-N 1 2 189.262 1.639 40 0 ADABLO c1nc(C[NH+]2CCCCCC2)no1 952962669 698189491 /nfs/dbraw/zinc/18/94/91/698189491.db2.gz HZHTWMQKIKCNOD-UHFFFAOYSA-N 1 2 181.239 1.446 40 0 ADABLO Nc1cc2c3c(c1)CCC[NH+]3CCC2 57363674 132177008 /nfs/dbraw/zinc/17/70/08/132177008.db2.gz GHXNRGSLMFQEEP-UHFFFAOYSA-N 1 2 188.274 1.968 40 0 ADABLO Cc1ccc(N2CCOCC2)[nH+]c1 34552028 132187941 /nfs/dbraw/zinc/18/79/41/132187941.db2.gz HWRPGNXTCRPZGX-UHFFFAOYSA-N 1 2 178.235 1.227 40 0 ADABLO OC[C@H]1CCCN(c2cccc[nH+]2)C1 40434937 132190193 /nfs/dbraw/zinc/19/01/93/132190193.db2.gz PNKUXJWHZYQXPG-JTQLQIEISA-N 1 2 192.262 1.290 40 0 ADABLO OC[C@@H]1CCCN(c2cccc[nH+]2)C1 40434938 132190263 /nfs/dbraw/zinc/19/02/63/132190263.db2.gz PNKUXJWHZYQXPG-SNVBAGLBSA-N 1 2 192.262 1.290 40 0 ADABLO CN1CCN(C)[PH+]1c1ccccc1 155840 342928929 /nfs/dbraw/zinc/92/89/29/342928929.db2.gz CYKFZCQRONDMOZ-UHFFFAOYSA-N 1 2 194.218 1.501 40 0 in-vitro ADABLO Cc1[nH+]c2ccccc2n1CO 306689 342933284 /nfs/dbraw/zinc/93/32/84/342933284.db2.gz YIJOVQXELFGMDB-UHFFFAOYSA-N 1 2 162.192 1.295 40 0 ADABLO CCc1[nH+]c2ccccc2n1CCO 314197 342933304 /nfs/dbraw/zinc/93/33/04/342933304.db2.gz HHWCKRQWSMWLKU-UHFFFAOYSA-N 1 2 190.246 1.591 40 0 ADABLO C[C@H]1[NH2+][C@H]1c1ccccc1 1667854 342955984 /nfs/dbraw/zinc/95/59/84/342955984.db2.gz NWAQGFVFBBSDAV-VXNVDRBHSA-N 1 2 133.194 1.719 40 0 ADABLO CC[C@H]1C(=O)OC[C@H]1Cc1c[nH+]c[nH]1 13212707 343033800 /nfs/dbraw/zinc/03/38/00/343033800.db2.gz QVRFSYRSSMDRPS-VXNVDRBHSA-N 1 2 194.234 1.151 40 0 ADABLO CC[C@H]1C(=O)OC[C@H]1Cc1c[nH]c[nH+]1 13212707 343033801 /nfs/dbraw/zinc/03/38/01/343033801.db2.gz QVRFSYRSSMDRPS-VXNVDRBHSA-N 1 2 194.234 1.151 40 0 ADABLO Cc1cc2[nH]cc(C=O)c2c[nH+]1 14986241 343040960 /nfs/dbraw/zinc/04/09/60/343040960.db2.gz NCXWOWLWBHEFRV-UHFFFAOYSA-N 1 2 160.176 1.684 40 0 in-vitro ADABLO Cc1ccc(C(=O)C[NH+](C)C)o1 15084211 343041320 /nfs/dbraw/zinc/04/13/20/343041320.db2.gz CEUVJWNJBIIVIG-UHFFFAOYSA-N 1 2 167.208 1.332 40 0 ADABLO CC[C@H](C)[NH2+]N[C@H](C)CC 19167451 343051527 /nfs/dbraw/zinc/05/15/27/343051527.db2.gz GTTATNIRHPAPPY-OCAPTIKFSA-N 1 2 144.262 1.678 40 0 ADABLO CC[C@H](C)N[NH2+][C@H](C)CC 19167451 343051528 /nfs/dbraw/zinc/05/15/28/343051528.db2.gz GTTATNIRHPAPPY-OCAPTIKFSA-N 1 2 144.262 1.678 40 0 ADABLO CC(C)[C@@H]1CC[C@@H](C)C[C@H]1[NH2+]N 19167324 343051541 /nfs/dbraw/zinc/05/15/41/343051541.db2.gz JSGLYJVEXFOKIO-KXUCPTDWSA-N 1 2 170.300 1.911 40 0 ADABLO CC(C)[C@H]1CC[C@H](C)C[C@H]1[NH2+]N 19169452 343051934 /nfs/dbraw/zinc/05/19/34/343051934.db2.gz JSGLYJVEXFOKIO-IVZWLZJFSA-N 1 2 170.300 1.911 40 0 ADABLO CC(C)[C@H]1CC[C@@H](C)C[C@H]1[NH2+]N 19169449 343052000 /nfs/dbraw/zinc/05/20/00/343052000.db2.gz JSGLYJVEXFOKIO-OPRDCNLKSA-N 1 2 170.300 1.911 40 0 ADABLO CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1[NH2+]N 19173124 343052005 /nfs/dbraw/zinc/05/20/05/343052005.db2.gz JSGLYJVEXFOKIO-UTLUCORTSA-N 1 2 170.300 1.911 40 0 ADABLO CCOCCOc1cc[nH+]cc1N 20370707 343072521 /nfs/dbraw/zinc/07/25/21/343072521.db2.gz WEYCHLUOIFLNEU-UHFFFAOYSA-N 1 2 182.223 1.079 40 0 ADABLO Cc1c2[nH+]cc[nH]c-2cc(=O)c1C 39134302 343203860 /nfs/dbraw/zinc/20/38/60/343203860.db2.gz DLDCDTPXOUHONX-UHFFFAOYSA-N 1 2 174.203 1.952 40 0 ADABLO Cc1cc(C)c(Cl)c(N)[nH+]1 39190999 343205398 /nfs/dbraw/zinc/20/53/98/343205398.db2.gz AMWFMUVCKSXNHV-UHFFFAOYSA-N 1 2 156.616 1.934 40 0 ADABLO Cc1ccc(N(C)C)c[nH+]1 39207881 343206088 /nfs/dbraw/zinc/20/60/88/343206088.db2.gz GYJUOPUVHKLLEC-UHFFFAOYSA-N 1 2 136.198 1.456 40 0 ADABLO CCc1cc(NC(C)C)nc[nH+]1 40764993 343223176 /nfs/dbraw/zinc/22/31/76/343223176.db2.gz KUIZOOHESTYLBM-UHFFFAOYSA-N 1 2 165.240 1.859 40 0 ADABLO C[C@H](N[C@H]1CC[N@H+](C)C1)c1ccco1 42544251 343245724 /nfs/dbraw/zinc/24/57/24/343245724.db2.gz YNKMHHKRJKIOCN-UWVGGRQHSA-N 1 2 194.278 1.634 40 0 ADABLO C[C@H](N[C@H]1CC[N@@H+](C)C1)c1ccco1 42544251 343245725 /nfs/dbraw/zinc/24/57/25/343245725.db2.gz YNKMHHKRJKIOCN-UWVGGRQHSA-N 1 2 194.278 1.634 40 0 ADABLO CC[C@H](O)c1c[nH+]c(N(C)C)c(C)c1 72222066 343565347 /nfs/dbraw/zinc/56/53/47/343565347.db2.gz JYRQSBGRFSOSBT-JTQLQIEISA-N 1 2 194.278 1.899 40 0 ADABLO Cc1[nH+]c(N2CCCC2)ccc1C=O 72224506 343566062 /nfs/dbraw/zinc/56/60/62/343566062.db2.gz DOUZGRPHGIYNAB-UHFFFAOYSA-N 1 2 190.246 1.803 40 0 ADABLO C[C@H]1C[N@H+](Cc2ccccc2)CC1=O 74942299 343575610 /nfs/dbraw/zinc/57/56/10/343575610.db2.gz NSXHIJHCRCPVAS-JTQLQIEISA-N 1 2 189.258 1.707 40 0 in-vitro ADABLO C[C@H]1C[N@@H+](Cc2ccccc2)CC1=O 74942299 343575611 /nfs/dbraw/zinc/57/56/11/343575611.db2.gz NSXHIJHCRCPVAS-JTQLQIEISA-N 1 2 189.258 1.707 40 0 in-vitro ADABLO CN(C)c1cc(NC2CC2)[nH+]cn1 79439594 343589102 /nfs/dbraw/zinc/58/91/02/343589102.db2.gz HOHGJCZPPUMVLK-UHFFFAOYSA-N 1 2 178.239 1.117 40 0 ADABLO CN(C)c1cc(NC2CC2)nc[nH+]1 79439594 343589103 /nfs/dbraw/zinc/58/91/03/343589103.db2.gz HOHGJCZPPUMVLK-UHFFFAOYSA-N 1 2 178.239 1.117 40 0 ADABLO C[C@H]1CCc2[nH+]cc(O)cc2C1 96510557 343697620 /nfs/dbraw/zinc/69/76/20/343697620.db2.gz PHWQVAUZZXDWBU-ZETCQYMHSA-N 1 2 163.220 1.912 40 0 ADABLO Cc1cc(N)c(N)c(Cl)[nH+]1 98181713 343706663 /nfs/dbraw/zinc/70/66/63/343706663.db2.gz USYYYMKNEGRROE-UHFFFAOYSA-N 1 2 157.604 1.208 40 0 ADABLO CC1=[NH+]NC(=N)/N=C(\C)CC1 104204485 343729677 /nfs/dbraw/zinc/72/96/77/343729677.db2.gz LALHTXDPCYDVQB-IIWBTEQSSA-N 1 2 152.201 1.141 40 0 ADABLO C/C=C/C1N(C)CCC[N@@H+]1C 19319389 166061172 /nfs/dbraw/zinc/06/11/72/166061172.db2.gz STDFCWOCPNAOFA-GQCTYLIASA-N 1 2 154.257 1.156 40 0 ADABLO C/C=C/C1N(C)CCC[N@H+]1C 19319389 166061174 /nfs/dbraw/zinc/06/11/74/166061174.db2.gz STDFCWOCPNAOFA-GQCTYLIASA-N 1 2 154.257 1.156 40 0 ADABLO C/C=C\C1N(C)CCC[N@@H+]1C 19339034 166068237 /nfs/dbraw/zinc/06/82/37/166068237.db2.gz STDFCWOCPNAOFA-XQRVVYSFSA-N 1 2 154.257 1.156 40 0 ADABLO C/C=C\C1N(C)CCC[N@H+]1C 19339034 166068238 /nfs/dbraw/zinc/06/82/38/166068238.db2.gz STDFCWOCPNAOFA-XQRVVYSFSA-N 1 2 154.257 1.156 40 0 ADABLO C1=[NH+][C@@H](c2cccnc2)CC1 34770684 166080637 /nfs/dbraw/zinc/08/06/37/166080637.db2.gz GXTVPHUMJMZDSF-SECBINFHSA-N 1 2 146.193 1.987 40 0 in-vitro ADABLO C1=[NH+]CCc2cc3c(cc21)OCO3 11919520 166080999 /nfs/dbraw/zinc/08/09/99/166080999.db2.gz KXWLFPPSOCSXPZ-UHFFFAOYSA-N 1 2 175.187 1.390 40 0 in-vitro ADABLO C1=[NH+][C@H](c2cccnc2)CC1 34770683 166081005 /nfs/dbraw/zinc/08/10/05/166081005.db2.gz GXTVPHUMJMZDSF-VIFPVBQESA-N 1 2 146.193 1.987 40 0 in-vitro ADABLO C1CN2CCC[NH+]3CCCN(C1)P23 1576161 166096121 /nfs/dbraw/zinc/09/61/21/166096121.db2.gz RFRZCWLFAQAHIJ-UHFFFAOYSA-N 1 2 199.238 1.330 40 0 ADABLO C1=[NH+]CCc2sccc21 77291841 166082032 /nfs/dbraw/zinc/08/20/32/166082032.db2.gz NVWLCUBMMDJESN-UHFFFAOYSA-N 1 2 137.207 1.723 40 0 in-vitro ADABLO C=Cc1ccc(N)[nH+]c1 72225134 166222735 /nfs/dbraw/zinc/22/27/35/166222735.db2.gz XAAXDZQKMSPHLO-UHFFFAOYSA-N 1 2 120.155 1.307 40 0 ADABLO C=Cc1ccc(N(C)C)[nH+]c1 72225153 166223145 /nfs/dbraw/zinc/22/31/45/166223145.db2.gz DYJPBCJDQKPJLK-UHFFFAOYSA-N 1 2 148.209 1.791 40 0 ADABLO C=Cc1ccc(NC)[nH+]c1 72225116 166223411 /nfs/dbraw/zinc/22/34/11/166223411.db2.gz CVOQWHQBJDNSBX-UHFFFAOYSA-N 1 2 134.182 1.766 40 0 ADABLO C=Cc1c[nH]c[nH+]1 13284960 166224530 /nfs/dbraw/zinc/22/45/30/166224530.db2.gz MHQZDNQHLGFBRN-UHFFFAOYSA-N 1 2 94.117 1.053 40 0 ADABLO CC(=O)Nc1c[nH+]c(C)cc1C 39262008 166285913 /nfs/dbraw/zinc/28/59/13/166285913.db2.gz MKVFIMJNHIJLOB-UHFFFAOYSA-N 1 2 164.208 1.657 40 0 ADABLO CC(=O)OCc1c[nH+]c(C)c(C)c1 44135969 166288658 /nfs/dbraw/zinc/28/86/58/166288658.db2.gz LJRBQLHEYBRTGT-UHFFFAOYSA-N 1 2 179.219 1.762 40 0 in-vitro ADABLO CC(=O)c1cc2c([nH+]c1N)CCC2 95098412 166321880 /nfs/dbraw/zinc/32/18/80/166321880.db2.gz UDEOAXYVRPDBBE-UHFFFAOYSA-N 1 2 176.219 1.355 40 0 ADABLO CC(=O)c1cc2c([nH+]c1N)CCCC2 95098409 166322907 /nfs/dbraw/zinc/32/29/07/166322907.db2.gz NSBJBDAIFCLCLZ-UHFFFAOYSA-N 1 2 190.246 1.745 40 0 ADABLO CC(=O)c1c[nH+]c(N)c(C)c1 35569727 166330620 /nfs/dbraw/zinc/33/06/20/166330620.db2.gz QASPVMJDHIRLIK-UHFFFAOYSA-N 1 2 150.181 1.175 40 0 ADABLO CC(=O)c1[nH+]cn2ccccc12 34539098 166336437 /nfs/dbraw/zinc/33/64/37/166336437.db2.gz HZRQYHBKULBTAY-UHFFFAOYSA-N 1 2 160.176 1.537 40 0 in-vitro ADABLO CC(C)(C)Nc1ccc(CO)c[nH+]1 72225825 166365864 /nfs/dbraw/zinc/36/58/64/166365864.db2.gz SFXGPCIFMBZGMB-UHFFFAOYSA-N 1 2 180.251 1.784 40 0 ADABLO CC(C)(C)N[NH2+]C(C)(C)C 19167434 166366185 /nfs/dbraw/zinc/36/61/85/166366185.db2.gz JZKAJIFHBZJCAI-UHFFFAOYSA-N 1 2 144.262 1.678 40 0 ADABLO CC(C)(C)Oc1cc(N)cc[nH+]1 43569549 166374398 /nfs/dbraw/zinc/37/43/98/166374398.db2.gz WZTWDBNAABGPGC-UHFFFAOYSA-N 1 2 166.224 1.841 40 0 ADABLO CC(C)(C)[C@@H]([NH3+])c1n[nH]c(C2CC2)n1 41058787 166376489 /nfs/dbraw/zinc/37/64/89/166376489.db2.gz RZXYBLYPSTWRPX-ZETCQYMHSA-N 1 2 194.282 1.728 40 0 ADABLO CC(C)(C)[C@H]([NH3+])c1n[nH]c(C2CC2)n1 41058786 166378773 /nfs/dbraw/zinc/37/87/73/166378773.db2.gz RZXYBLYPSTWRPX-SSDOTTSWSA-N 1 2 194.282 1.728 40 0 ADABLO CC(C)(C)c1cc[nH+]c(N)c1C(N)=O 96517493 166385594 /nfs/dbraw/zinc/38/55/94/166385594.db2.gz NCVRUBYIUPRDHU-UHFFFAOYSA-N 1 2 193.250 1.060 40 0 ADABLO CC(C)[C@@H]1CC[C@H](C)C[C@H]1[NH2+]N 19169454 166587773 /nfs/dbraw/zinc/58/77/73/166587773.db2.gz JSGLYJVEXFOKIO-LPEHRKFASA-N 1 2 170.300 1.911 40 0 ADABLO CCCNc1ccc([C@H](C)O)c[nH+]1 72225218 167005137 /nfs/dbraw/zinc/00/51/37/167005137.db2.gz JSWUMSCZBVPBBT-QMMMGPOBSA-N 1 2 180.251 1.957 40 0 ADABLO CCCNc1cc(=S)[nH+]c(N)[nH]1 1670214 167005350 /nfs/dbraw/zinc/00/53/50/167005350.db2.gz ZYPJIUHJESCYFW-UHFFFAOYSA-N 1 2 184.268 1.543 40 0 ADABLO CCCNc1ccc([C@@H](C)O)c[nH+]1 72225217 167006001 /nfs/dbraw/zinc/00/60/01/167006001.db2.gz JSWUMSCZBVPBBT-MRVPVSSYSA-N 1 2 180.251 1.957 40 0 ADABLO CCCNc1cc[nH+]nc1 225734508 167008585 /nfs/dbraw/zinc/00/85/85/167008585.db2.gz VDSHSDYOVCGPIE-UHFFFAOYSA-N 1 2 137.186 1.299 40 0 ADABLO CCCNc1[nH+]cc(CO)cc1C 72222164 167009490 /nfs/dbraw/zinc/00/94/90/167009490.db2.gz OGVYIQWQJJLIDW-UHFFFAOYSA-N 1 2 180.251 1.704 40 0 ADABLO CCCOc1cc(N)cc[nH+]1 43569594 167020117 /nfs/dbraw/zinc/02/01/17/167020117.db2.gz XLUBTSIANJSREV-UHFFFAOYSA-N 1 2 152.197 1.453 40 0 ADABLO CCC[C@@H](C)[C@H]([NH2+]N)C(C)C 104563363 167038592 /nfs/dbraw/zinc/03/85/92/167038592.db2.gz ONAFQXCHRDEIKA-RKDXNWHRSA-N 1 2 158.289 1.911 40 0 ADABLO CCC[C@@H](C)[C@@H]([NH2+]N)C(C)C 104563372 167038973 /nfs/dbraw/zinc/03/89/73/167038973.db2.gz ONAFQXCHRDEIKA-BDAKNGLRSA-N 1 2 158.289 1.911 40 0 ADABLO CCC[C@@H]([NH2+]N)C(C)C 104571277 167051108 /nfs/dbraw/zinc/05/11/08/167051108.db2.gz JQAGDJITYWAMET-SSDOTTSWSA-N 1 2 130.235 1.274 40 0 ADABLO CCC[C@@H]1OCC[N@@H+]1C 31658842 167055438 /nfs/dbraw/zinc/05/54/38/167055438.db2.gz GKPWAXDNYYASSW-ZETCQYMHSA-N 1 2 129.203 1.075 40 0 ADABLO CCC[C@@H]1OCC[N@H+]1C 31658842 167055440 /nfs/dbraw/zinc/05/54/40/167055440.db2.gz GKPWAXDNYYASSW-ZETCQYMHSA-N 1 2 129.203 1.075 40 0 ADABLO CCC[C@H](C)[C@H]([NH2+]N)C(C)C 104563368 167073629 /nfs/dbraw/zinc/07/36/29/167073629.db2.gz ONAFQXCHRDEIKA-DTWKUNHWSA-N 1 2 158.289 1.911 40 0 ADABLO CCC[C@H](C)[C@@H]([NH2+]N)C(C)C 104563377 167074411 /nfs/dbraw/zinc/07/44/11/167074411.db2.gz ONAFQXCHRDEIKA-IUCAKERBSA-N 1 2 158.289 1.911 40 0 ADABLO CCC[C@H]([NH2+]N)C(C)C 104571272 167086691 /nfs/dbraw/zinc/08/66/91/167086691.db2.gz JQAGDJITYWAMET-ZETCQYMHSA-N 1 2 130.235 1.274 40 0 ADABLO CCC[C@H]1OCC[N@@H+]1C 31658845 167090534 /nfs/dbraw/zinc/09/05/34/167090534.db2.gz GKPWAXDNYYASSW-SSDOTTSWSA-N 1 2 129.203 1.075 40 0 ADABLO CCC[C@H]1OCC[N@H+]1C 31658845 167090537 /nfs/dbraw/zinc/09/05/37/167090537.db2.gz GKPWAXDNYYASSW-SSDOTTSWSA-N 1 2 129.203 1.075 40 0 ADABLO CCCc1c(C[NH+](C)C)noc1N 26512531 167099497 /nfs/dbraw/zinc/09/94/97/167099497.db2.gz HRSOKYMYZCDRHQ-UHFFFAOYSA-N 1 2 183.255 1.271 40 0 ADABLO CCN(C)c1ccc(CCO)c[nH+]1 72225251 167148722 /nfs/dbraw/zinc/14/87/22/167148722.db2.gz OFSMVLSJPJIMGR-UHFFFAOYSA-N 1 2 180.251 1.073 40 0 ADABLO CCN(C)c1cc(C)c(C=O)c[nH+]1 72223223 167149434 /nfs/dbraw/zinc/14/94/34/167149434.db2.gz ULUIDEHLAUIFHY-UHFFFAOYSA-N 1 2 178.235 1.659 40 0 ADABLO CCN(C)c1ccc(C=O)c(C)[nH+]1 72224266 167149583 /nfs/dbraw/zinc/14/95/83/167149583.db2.gz WLCCDSSYUMZNRP-UHFFFAOYSA-N 1 2 178.235 1.659 40 0 ADABLO CCN(C)c1ccc([C@@H](C)O)c[nH+]1 72225237 167149859 /nfs/dbraw/zinc/14/98/59/167149859.db2.gz WEPXEJBFLGQGES-MRVPVSSYSA-N 1 2 180.251 1.591 40 0 ADABLO CCN(C)c1ccc([C@H](C)O)c[nH+]1 72225238 167149931 /nfs/dbraw/zinc/14/99/31/167149931.db2.gz WEPXEJBFLGQGES-QMMMGPOBSA-N 1 2 180.251 1.591 40 0 ADABLO CCN(C)c1[nH+]cc(CO)cc1C 72222191 167150749 /nfs/dbraw/zinc/15/07/49/167150749.db2.gz QNJCBYJMOJOGRR-UHFFFAOYSA-N 1 2 180.251 1.338 40 0 ADABLO CCN(C)c1[nH+]cc([C@@H](C)O)cc1C 72222198 167150766 /nfs/dbraw/zinc/15/07/66/167150766.db2.gz CTQVKNKODNHMAB-SECBINFHSA-N 1 2 194.278 1.899 40 0 ADABLO CCN(C)c1[nH+]cc([C@H](C)O)cc1C 72222199 167151982 /nfs/dbraw/zinc/15/19/82/167151982.db2.gz CTQVKNKODNHMAB-VIFPVBQESA-N 1 2 194.278 1.899 40 0 ADABLO CC[NH+](CC)Cc1cc(C)[nH]n1 6693672 167168528 /nfs/dbraw/zinc/16/85/28/167168528.db2.gz YXZFHOVKNUREBW-UHFFFAOYSA-N 1 2 167.256 1.560 40 0 ADABLO CCN(CC)c1ccc(CCO)c[nH+]1 72225270 167174842 /nfs/dbraw/zinc/17/48/42/167174842.db2.gz RUAURPZOIINGMN-UHFFFAOYSA-N 1 2 194.278 1.463 40 0 ADABLO CCN(CC)c1[nH+]cc(CO)cc1C 72222217 167176165 /nfs/dbraw/zinc/17/61/65/167176165.db2.gz LVTHERMOYPZYTE-UHFFFAOYSA-N 1 2 194.278 1.729 40 0 ADABLO CCN(CC)c1ccc([C@H](C)O)c[nH+]1 72225257 167176789 /nfs/dbraw/zinc/17/67/89/167176789.db2.gz AVXWXPGWBAALKX-VIFPVBQESA-N 1 2 194.278 1.981 40 0 ADABLO CC[NH+](CC)c1cccc(NN)c1 104566810 167176984 /nfs/dbraw/zinc/17/69/84/167176984.db2.gz QCOYQYPTWRRJAW-UHFFFAOYSA-N 1 2 179.267 1.818 40 0 ADABLO CCN(CC)c1ccc([C@@H](C)O)c[nH+]1 72225256 167177544 /nfs/dbraw/zinc/17/75/44/167177544.db2.gz AVXWXPGWBAALKX-SECBINFHSA-N 1 2 194.278 1.981 40 0 ADABLO CCCc1cc[nH+]cc1O 39050261 167106293 /nfs/dbraw/zinc/10/62/93/167106293.db2.gz UKSAKFOVGJWPEB-UHFFFAOYSA-N 1 2 137.182 1.740 40 0 ADABLO CCNC(=S)Nc1cc[nH+]cc1 13837238 167255119 /nfs/dbraw/zinc/25/51/19/167255119.db2.gz BFPFIQOORLKCCQ-UHFFFAOYSA-N 1 2 181.264 1.388 40 0 ADABLO CC[NH2+]C1(NC#N)CCCCC1 1657478 167259730 /nfs/dbraw/zinc/25/97/30/167259730.db2.gz ZTMYJRWXWHONCN-UHFFFAOYSA-N 1 2 167.256 1.327 40 0 ADABLO CCNc1cc(=S)[nH+]c(N)[nH]1 6758005 167307513 /nfs/dbraw/zinc/30/75/13/167307513.db2.gz NYRXYAFNYDSYQK-UHFFFAOYSA-N 1 2 170.241 1.153 40 0 ADABLO CCNc1[nH+]c(C)ccc1C=O 217732837 167313604 /nfs/dbraw/zinc/31/36/04/167313604.db2.gz OTUSEDWRYGUXDZ-UHFFFAOYSA-N 1 2 164.208 1.634 40 0 ADABLO CCNc1c[nH+]cc(C)c1 98175575 167313996 /nfs/dbraw/zinc/31/39/96/167313996.db2.gz AVFSBTRRUNHNHN-UHFFFAOYSA-N 1 2 136.198 1.822 40 0 ADABLO CCOC(=[NH2+])c1ccc2c(c1)OCO2 37928167 167316736 /nfs/dbraw/zinc/31/67/36/167316736.db2.gz IFLISDBRXXQKJM-UHFFFAOYSA-N 1 2 193.202 1.777 40 0 ADABLO CCOC(=[NH2+])Cc1ccncc1 53136436 167317503 /nfs/dbraw/zinc/31/75/03/167317503.db2.gz ALDVXRRPBDHCKH-UHFFFAOYSA-N 1 2 164.208 1.638 40 0 ADABLO CCOC(=[NH2+])c1cccnc1 37928008 167317663 /nfs/dbraw/zinc/31/76/63/167317663.db2.gz KWFXEMSLQMSROR-UHFFFAOYSA-N 1 2 150.181 1.443 40 0 in-vitro ADABLO CCOC(=[NH2+])c1ccc(O)c(OC)c1 16028451 167318652 /nfs/dbraw/zinc/31/86/52/167318652.db2.gz SWZWNMWWZQCFSM-UHFFFAOYSA-N 1 2 195.218 1.763 40 0 ADABLO CCOC(=[NH2+])Cc1ccccn1 37928004 167318762 /nfs/dbraw/zinc/31/87/62/167318762.db2.gz BMSVTDYQJWCEHR-UHFFFAOYSA-N 1 2 164.208 1.638 40 0 ADABLO CCOC(=O)CC(=[NH2+])OC(C)C 103591831 167326239 /nfs/dbraw/zinc/32/62/39/167326239.db2.gz RUWUESGBXXAPGQ-UHFFFAOYSA-N 1 2 173.212 1.342 40 0 ADABLO CCOC(=O)CCc1cccc(N)[nH+]1 199818811 167332296 /nfs/dbraw/zinc/33/22/96/167332296.db2.gz AGUBBYLSNCQCGN-UHFFFAOYSA-N 1 2 194.234 1.160 40 0 ADABLO CCOC(=O)[C@@H]([NH3+])c1cccs1 33680485 167350268 /nfs/dbraw/zinc/35/02/68/167350268.db2.gz UFZNVZAFPKGHOH-ZETCQYMHSA-N 1 2 185.248 1.311 40 0 ADABLO CCOC(=O)[C@@H]1C[C@@H]2CCC[C@@H](C2)[NH2+]1 26893127 167354054 /nfs/dbraw/zinc/35/40/54/167354054.db2.gz WAWURSGXKMSXAM-UTLUCORTSA-N 1 2 197.278 1.470 40 0 ADABLO CCOC(=O)[C@@]1(C)CCCC[NH2+]1 26895591 167357814 /nfs/dbraw/zinc/35/78/14/167357814.db2.gz BVNBHFNAVYZTGW-SECBINFHSA-N 1 2 171.240 1.082 40 0 ADABLO CCOC(=O)[C@H]([NH3+])c1cccs1 33680484 167360705 /nfs/dbraw/zinc/36/07/05/167360705.db2.gz UFZNVZAFPKGHOH-SSDOTTSWSA-N 1 2 185.248 1.311 40 0 ADABLO CCOC(=O)[C@H]1C[C@@H]2CCC[C@@H](C2)[NH2+]1 26893132 167364821 /nfs/dbraw/zinc/36/48/21/167364821.db2.gz WAWURSGXKMSXAM-KXUCPTDWSA-N 1 2 197.278 1.470 40 0 ADABLO CCOC(=O)[C@]1(C)CCCC[NH2+]1 26895594 167366492 /nfs/dbraw/zinc/36/64/92/167366492.db2.gz BVNBHFNAVYZTGW-VIFPVBQESA-N 1 2 171.240 1.082 40 0 ADABLO CCOC(=O)c1c(C)cc[nH+]c1N 212856170 167367546 /nfs/dbraw/zinc/36/75/46/167367546.db2.gz IQIWUTPWDPRYDE-UHFFFAOYSA-N 1 2 180.207 1.149 40 0 ADABLO CCOC(=O)c1cc2c[nH+]cnc2[nH]1 89223762 167369569 /nfs/dbraw/zinc/36/95/69/167369569.db2.gz DHROKWPRLUGWDL-UHFFFAOYSA-N 1 2 191.190 1.135 40 0 ADABLO CCOC(=O)c1ccc(C)[nH+]c1N 39237055 167369714 /nfs/dbraw/zinc/36/97/14/167369714.db2.gz IAFPRGAZVDCSEW-UHFFFAOYSA-N 1 2 180.207 1.149 40 0 ADABLO CCOCc1ccc(N)[nH+]c1 39090909 167399601 /nfs/dbraw/zinc/39/96/01/167399601.db2.gz NAYXZUAKLJFPDW-UHFFFAOYSA-N 1 2 152.197 1.200 40 0 ADABLO CCc1c[nH+]c(C)cc1NC(C)=O 79052104 167758734 /nfs/dbraw/zinc/75/87/34/167758734.db2.gz LZYOQWLWALMRIJ-UHFFFAOYSA-N 1 2 178.235 1.911 40 0 ADABLO CCc1c[nH+]c(C)c(O)c1 38915876 167759073 /nfs/dbraw/zinc/75/90/73/167759073.db2.gz VGGFXSCWQABKKK-UHFFFAOYSA-N 1 2 137.182 1.658 40 0 ADABLO C[NH2+]N(C)c1ccccc1C 1675777 168025010 /nfs/dbraw/zinc/02/50/10/168025010.db2.gz ZAXMGXIFOFCOLQ-UHFFFAOYSA-N 1 2 150.225 1.566 40 0 ADABLO C[NH2+]N(C)c1c(C)cccc1C 1675778 168026051 /nfs/dbraw/zinc/02/60/51/168026051.db2.gz LVNPYZQSCFUBJN-UHFFFAOYSA-N 1 2 164.252 1.874 40 0 ADABLO C[NH2+]N1CCc2ccccc2C1 19167107 168026906 /nfs/dbraw/zinc/02/69/06/168026906.db2.gz FKSNFGGLYGSUSO-UHFFFAOYSA-N 1 2 162.236 1.179 40 0 ADABLO C[NH2+][C@@H](C)C(=O)OCc1ccccc1 34616089 168030154 /nfs/dbraw/zinc/03/01/54/168030154.db2.gz AQHDODCEXNCMPV-VIFPVBQESA-N 1 2 193.246 1.338 40 0 ADABLO C[NH2+]c1cc(C)c(N)cc1C 201736792 168062780 /nfs/dbraw/zinc/06/27/80/168062780.db2.gz WFFDGNFGAUZMMF-UHFFFAOYSA-N 1 2 150.225 1.927 40 0 ADABLO CNc1cc(C)c(C=O)c[nH+]1 72223045 168063047 /nfs/dbraw/zinc/06/30/47/168063047.db2.gz OKIHCJHQYYITGK-UHFFFAOYSA-N 1 2 150.181 1.244 40 0 ADABLO CNc1cc(C)c(C(=O)OC)c[nH+]1 72223048 168063105 /nfs/dbraw/zinc/06/31/05/168063105.db2.gz DGPFIHVSLDHKFL-UHFFFAOYSA-N 1 2 180.207 1.218 40 0 ADABLO C[NH2+]c1cc(C)c(N)c(C)c1 223772376 168063638 /nfs/dbraw/zinc/06/36/38/168063638.db2.gz AQZNBHCLSSOHNW-UHFFFAOYSA-N 1 2 150.225 1.927 40 0 ADABLO CNc1cc(C)[nH+]c(Cl)c1N 38218604 168064209 /nfs/dbraw/zinc/06/42/09/168064209.db2.gz SOKJSZWUYSBECM-UHFFFAOYSA-N 1 2 171.631 1.667 40 0 ADABLO CNc1cc(C)[nH+]c(C2CC2)n1 50848471 168065560 /nfs/dbraw/zinc/06/55/60/168065560.db2.gz HKCJIFGVTJZFCV-UHFFFAOYSA-N 1 2 163.224 1.704 40 0 ADABLO CNc1ccc([C@@H](C)O)c[nH+]1 72225105 168066589 /nfs/dbraw/zinc/06/65/89/168066589.db2.gz USDDNZDRRQGGGW-ZCFIWIBFSA-N 1 2 152.197 1.177 40 0 ADABLO CNc1ccc([C@H](C)O)c[nH+]1 72225104 168067007 /nfs/dbraw/zinc/06/70/07/168067007.db2.gz USDDNZDRRQGGGW-LURJTMIESA-N 1 2 152.197 1.177 40 0 ADABLO CNc1ccc2ccc[nH+]c2c1N 22048543 168067310 /nfs/dbraw/zinc/06/73/10/168067310.db2.gz MLYXWCHYCCMJRC-UHFFFAOYSA-N 1 2 173.219 1.859 40 0 in-vitro ADABLO C[NH2+]c1ccc2c(c1)NCCO2 200036062 168067351 /nfs/dbraw/zinc/06/73/51/168067351.db2.gz URFUFUDHLXXVCB-UHFFFAOYSA-N 1 2 164.208 1.533 40 0 ADABLO CNc1cc[nH+]c(OC)c1 95635125 168068391 /nfs/dbraw/zinc/06/83/91/168068391.db2.gz IHRQWYKXYPUSIM-UHFFFAOYSA-N 1 2 138.170 1.132 40 0 in-vitro ADABLO CNc1cn[nH+]c2ccc(C)cc12 72221088 168069548 /nfs/dbraw/zinc/06/95/48/168069548.db2.gz PIFBFGORNFPBPU-UHFFFAOYSA-N 1 2 173.219 1.980 40 0 ADABLO CNc1[nH+]c(C)ccc1C=O 34588071 168069858 /nfs/dbraw/zinc/06/98/58/168069858.db2.gz IGXFZYPOXNSUBF-UHFFFAOYSA-N 1 2 150.181 1.244 40 0 ADABLO CNc1[nH+]c(C)c(C)cc1C=O 242614893 168070559 /nfs/dbraw/zinc/07/05/59/168070559.db2.gz PLFHXXZBAFVOPD-UHFFFAOYSA-N 1 2 164.208 1.553 40 0 ADABLO CNc1[nH+]cc([C@@H](C)O)cc1C 72222017 168071449 /nfs/dbraw/zinc/07/14/49/168071449.db2.gz XOLFKADYOPDGBN-SSDOTTSWSA-N 1 2 166.224 1.485 40 0 ADABLO CNc1[nH+]cc([C@H](C)O)cc1C 72222018 168071781 /nfs/dbraw/zinc/07/17/81/168071781.db2.gz XOLFKADYOPDGBN-ZETCQYMHSA-N 1 2 166.224 1.485 40 0 ADABLO CNc1[nH+]ccc(C)c1C=O 242463609 168072376 /nfs/dbraw/zinc/07/23/76/168072376.db2.gz DFPBICOUVKOLBO-UHFFFAOYSA-N 1 2 150.181 1.244 40 0 ADABLO CNc1[nH+]cc(C=O)cc1C 72222006 168072985 /nfs/dbraw/zinc/07/29/85/168072985.db2.gz LJDKWMZLPNCGQO-UHFFFAOYSA-N 1 2 150.181 1.244 40 0 ADABLO COC(=[NH2+])c1ccc(O)cc1 100445554 168076199 /nfs/dbraw/zinc/07/61/99/168076199.db2.gz DYQNRMCKBFOWKH-UHFFFAOYSA-N 1 2 151.165 1.364 40 0 ADABLO COC(=[NH2+])c1ccc(O)c(C)c1 104149618 168076202 /nfs/dbraw/zinc/07/62/02/168076202.db2.gz JQNYBFFFTOITAW-UHFFFAOYSA-N 1 2 165.192 1.672 40 0 ADABLO COC(=[NH2+])c1ccc(C(=O)OC)cc1 71976826 168076396 /nfs/dbraw/zinc/07/63/96/168076396.db2.gz JSEDJTROZVDJRF-UHFFFAOYSA-N 1 2 193.202 1.445 40 0 ADABLO COC(=N)c1[nH+]cn2ccccc12 225745269 168076603 /nfs/dbraw/zinc/07/66/03/168076603.db2.gz UBZYKCLSUVXMLQ-UHFFFAOYSA-N 1 2 175.191 1.306 40 0 ADABLO COC(=[NH2+])c1ccc2c(c1)OCO2 12433152 168076666 /nfs/dbraw/zinc/07/66/66/168076666.db2.gz ALTMWZDITXGLTI-UHFFFAOYSA-N 1 2 179.175 1.387 40 0 ADABLO COC(=N)c1[nH+]c(C)n2ccccc12 225745308 168077168 /nfs/dbraw/zinc/07/71/68/168077168.db2.gz DOSHJAOZQPXVBR-UHFFFAOYSA-N 1 2 189.218 1.614 40 0 ADABLO COC(=O)[C@@H]([NH3+])c1ccc(F)cc1C 50579873 168106996 /nfs/dbraw/zinc/10/69/96/168106996.db2.gz PSVFWDLKEVGRCU-VIFPVBQESA-N 1 2 197.209 1.307 40 0 ADABLO COC(=O)[C@@H]([NH3+])c1cc(C)ccc1C 49670793 168107826 /nfs/dbraw/zinc/10/78/26/168107826.db2.gz LVCIZNYXBRNWRL-JTQLQIEISA-N 1 2 193.246 1.476 40 0 ADABLO COC(=O)[C@@H]([NH3+])c1cccc(C)c1C 49796217 168108473 /nfs/dbraw/zinc/10/84/73/168108473.db2.gz QGIIYHOQEBVLPV-JTQLQIEISA-N 1 2 193.246 1.476 40 0 ADABLO COC(=O)[C@H]([NH3+])c1ccc(F)cc1C 50579875 168118650 /nfs/dbraw/zinc/11/86/50/168118650.db2.gz PSVFWDLKEVGRCU-SECBINFHSA-N 1 2 197.209 1.307 40 0 ADABLO COC(=O)[C@H]([NH3+])c1cc(C)ccc1C 49670794 168119098 /nfs/dbraw/zinc/11/90/98/168119098.db2.gz LVCIZNYXBRNWRL-SNVBAGLBSA-N 1 2 193.246 1.476 40 0 ADABLO COC(=O)[C@H]([NH3+])c1cccc(C)c1C 49796219 168121478 /nfs/dbraw/zinc/12/14/78/168121478.db2.gz QGIIYHOQEBVLPV-SNVBAGLBSA-N 1 2 193.246 1.476 40 0 ADABLO COCCn1c[nH+]c2ccc(N)cc21 223767247 168176309 /nfs/dbraw/zinc/17/63/09/168176309.db2.gz VHWWNAXXGPUANK-UHFFFAOYSA-N 1 2 191.234 1.265 40 0 ADABLO COCCn1cccc1C1=[NH+]CCC1 225307282 168176468 /nfs/dbraw/zinc/17/64/68/168176468.db2.gz HDRVDPDNUYYAKL-UHFFFAOYSA-N 1 2 192.262 1.717 40 0 ADABLO COCc1c(C)c[nH+]c(C)c1O 517451 168193313 /nfs/dbraw/zinc/19/33/13/168193313.db2.gz XESMYPOMWVOCLV-UHFFFAOYSA-N 1 2 167.208 1.550 40 0 biogenic ADABLO COCn1c(C)[nH+]c2ccccc21 76556479 168197610 /nfs/dbraw/zinc/19/76/10/168197610.db2.gz FJFIELOHHMBKBY-UHFFFAOYSA-N 1 2 176.219 1.949 40 0 ADABLO COc1c(C)ccc2c1C=[NH+]CC2 95470416 168223044 /nfs/dbraw/zinc/22/30/44/168223044.db2.gz XKRMFVAUHHPDFT-UHFFFAOYSA-N 1 2 175.231 1.979 40 0 ADABLO COc1c(C)c[nH+]cc1C=O 39062107 168223149 /nfs/dbraw/zinc/22/31/49/168223149.db2.gz QBNRJJWJSPJFBO-UHFFFAOYSA-N 1 2 151.165 1.211 40 0 ADABLO COc1c(N)c[nH+]c2ccccc12 40539503 168225094 /nfs/dbraw/zinc/22/50/94/168225094.db2.gz AQXIHBQLSHNJLF-UHFFFAOYSA-N 1 2 174.203 1.826 40 0 ADABLO COc1cc(C)c(C2=[NH+]CCC2)cn1 72217997 168229654 /nfs/dbraw/zinc/22/96/54/168229654.db2.gz JQTVYBQEBHSXSJ-UHFFFAOYSA-N 1 2 190.246 1.982 40 0 ADABLO COc1cc(N)c(C)cc1[NH3+] 1669693 168235751 /nfs/dbraw/zinc/23/57/51/168235751.db2.gz KNRVAYVZVIKHHL-UHFFFAOYSA-N 1 2 152.197 1.168 40 0 ADABLO COc1cc(N)[nH+]c2[nH]ccc12 44712601 168238165 /nfs/dbraw/zinc/23/81/65/168238165.db2.gz BHANHUAGCSHNIZ-UHFFFAOYSA-N 1 2 163.180 1.154 40 0 in-vitro ADABLO COc1cc2c(cc1O)CC[NH+]=C2C 3847236 168240973 /nfs/dbraw/zinc/24/09/73/168240973.db2.gz IVLSEZMELCTWIF-UHFFFAOYSA-N 1 2 191.230 1.766 40 0 ADABLO COc1cc2c[nH+]ccc2cc1O 6483793 168241863 /nfs/dbraw/zinc/24/18/63/168241863.db2.gz DOITYFABFZVYFR-UHFFFAOYSA-N 1 2 175.187 1.949 40 0 ADABLO COc1cc2[nH+]c[nH]c2cc1F 238406829 168241874 /nfs/dbraw/zinc/24/18/74/168241874.db2.gz XWFBQSHAZGNULX-UHFFFAOYSA-N 1 2 166.155 1.711 40 0 ADABLO COc1cc2[nH]c[nH+]c2cc1F 238406829 168241877 /nfs/dbraw/zinc/24/18/77/168241877.db2.gz XWFBQSHAZGNULX-UHFFFAOYSA-N 1 2 166.155 1.711 40 0 ADABLO COc1ccc(-c2c[nH]c[nH+]2)cc1N 222557643 168242585 /nfs/dbraw/zinc/24/25/85/168242585.db2.gz PHXZQRHPAZIXTM-UHFFFAOYSA-N 1 2 189.218 1.668 40 0 ADABLO COc1cc2sc(N)[nH+]c2cc1N 20154414 168242893 /nfs/dbraw/zinc/24/28/93/168242893.db2.gz DKUKOUFTBQHRQV-UHFFFAOYSA-N 1 2 195.247 1.469 40 0 ADABLO COc1ccc(C)[nH+]c1C 98175223 168247326 /nfs/dbraw/zinc/24/73/26/168247326.db2.gz UZPVEBPVNUHRNY-UHFFFAOYSA-N 1 2 137.182 1.707 40 0 ADABLO COc1ccc(C2=[NH+]CCC2)cn1 72211650 168248039 /nfs/dbraw/zinc/24/80/39/168248039.db2.gz QLSPZDTUWGNSFB-UHFFFAOYSA-N 1 2 176.219 1.673 40 0 ADABLO COc1ccc(C2=[NH+]CCC2)c(C)n1 72218057 168248166 /nfs/dbraw/zinc/24/81/66/168248166.db2.gz QZVWHTJAATUNQG-UHFFFAOYSA-N 1 2 190.246 1.982 40 0 ADABLO COc1ccc2c(c1OC)C=[NH+]CC2 4127756 168264853 /nfs/dbraw/zinc/26/48/53/168264853.db2.gz FWFCAKKLGOGABS-UHFFFAOYSA-N 1 2 191.230 1.679 40 0 ADABLO COc1ccc2c(c1)[nH+]c1n2CCC1 39039008 168265223 /nfs/dbraw/zinc/26/52/23/168265223.db2.gz BPYYRTQLEPKPFY-UHFFFAOYSA-N 1 2 188.230 1.991 40 0 ADABLO COc1ccc2[nH+]cn(C)c2c1 36448008 168266106 /nfs/dbraw/zinc/26/61/06/168266106.db2.gz TXHMJOYVFNDGMQ-UHFFFAOYSA-N 1 2 162.192 1.582 40 0 ADABLO COc1ccc2[nH+]c(N)ccc2c1 21985475 168266640 /nfs/dbraw/zinc/26/66/40/168266640.db2.gz IADRCPCBGGCJKR-UHFFFAOYSA-N 1 2 174.203 1.826 40 0 in-vitro ADABLO COc1ccc2c[nH+]ccc2c1N 39119816 168266831 /nfs/dbraw/zinc/26/68/31/168266831.db2.gz NYIJADBRRGNJOC-UHFFFAOYSA-N 1 2 174.203 1.826 40 0 ADABLO COc1cccc(F)c1C(=[NH2+])NO 16082779 168269594 /nfs/dbraw/zinc/26/95/94/168269594.db2.gz NUAMFEJESLRGQP-UHFFFAOYSA-N 1 2 184.170 1.138 40 0 ADABLO COc1cccc(Cn2cc[nH+]c2)c1 39188355 168269610 /nfs/dbraw/zinc/26/96/10/168269610.db2.gz OLIXBQIGIJMNBA-UHFFFAOYSA-N 1 2 188.230 1.940 40 0 ADABLO COc1cccc2c1C=[NH+]CC2 38582701 168273661 /nfs/dbraw/zinc/27/36/61/168273661.db2.gz WUBULMQIMWQJJF-UHFFFAOYSA-N 1 2 161.204 1.670 40 0 in-vitro ADABLO COc1cccc2[nH+]ccn12 34477490 168275056 /nfs/dbraw/zinc/27/50/56/168275056.db2.gz NHBQVLKXGVXILC-UHFFFAOYSA-N 1 2 148.165 1.343 40 0 ADABLO COc1cc[nH+]c(N)c1Cl 71256014 168280272 /nfs/dbraw/zinc/28/02/72/168280272.db2.gz PHWRVJGBBFMUCU-UHFFFAOYSA-N 1 2 158.588 1.326 40 0 ADABLO COc1cc[nH+]c2c(O)cccc12 35243096 168280438 /nfs/dbraw/zinc/28/04/38/168280438.db2.gz VIISVSDGAZCUOU-UHFFFAOYSA-N 1 2 175.187 1.949 40 0 ADABLO COc1c[nH+]c2c(c1)CCN2 40539569 168281314 /nfs/dbraw/zinc/28/13/14/168281314.db2.gz PGLJXNZHDZDAPQ-UHFFFAOYSA-N 1 2 150.181 1.058 40 0 ADABLO COc1ncc(C2=[NH+]CCC2)cc1C 72217702 168286315 /nfs/dbraw/zinc/28/63/15/168286315.db2.gz YTAFLTRZOBTCNE-UHFFFAOYSA-N 1 2 190.246 1.982 40 0 ADABLO COc1[nH+]ccc2[nH]c(C)cc12 44713093 168288266 /nfs/dbraw/zinc/28/82/66/168288266.db2.gz RVWYSXYDEBWPAO-UHFFFAOYSA-N 1 2 162.192 1.880 40 0 in-vitro ADABLO CSC1=[NH+]CCCC1 4963521 168297578 /nfs/dbraw/zinc/29/75/78/168297578.db2.gz PKUXMLFNGATWSD-UHFFFAOYSA-N 1 2 129.228 1.932 40 0 ADABLO CSCc1[nH]c[nH+]c1C 335483 168304160 /nfs/dbraw/zinc/30/41/60/168304160.db2.gz CPJAESGOQJNYOZ-UHFFFAOYSA-N 1 2 142.227 1.581 40 0 ADABLO CSc1nc(N)cc2[nH+]ccn12 96503412 168315393 /nfs/dbraw/zinc/31/53/93/168315393.db2.gz MLPZHRVLPWSBAU-UHFFFAOYSA-N 1 2 180.236 1.033 40 0 ADABLO C[C@@H]([NH3+])c1nc(-c2ccccc2)n[nH]1 42013528 168372689 /nfs/dbraw/zinc/37/26/89/168372689.db2.gz JYQNJLRKKJLZMX-SSDOTTSWSA-N 1 2 188.234 1.491 40 0 ADABLO C[C@@H](NC1=[NH+]CCO1)c1ccco1 1999118 168378731 /nfs/dbraw/zinc/37/87/31/168378731.db2.gz MAXMHZNOZRNGOY-SSDOTTSWSA-N 1 2 180.207 1.316 40 0 ADABLO C[C@@H](NC1=[NH+]CCO1)c1ccsc1 6480643 168379646 /nfs/dbraw/zinc/37/96/46/168379646.db2.gz JCKVHXXVMJOIIV-SSDOTTSWSA-N 1 2 196.275 1.785 40 0 ADABLO C[C@@H](N[C@@H]1CC[N@H+](C)C1)c1ccco1 42544249 168385408 /nfs/dbraw/zinc/38/54/08/168385408.db2.gz YNKMHHKRJKIOCN-NXEZZACHSA-N 1 2 194.278 1.634 40 0 ADABLO C[C@@H](N[C@@H]1CC[N@@H+](C)C1)c1ccco1 42544249 168385409 /nfs/dbraw/zinc/38/54/09/168385409.db2.gz YNKMHHKRJKIOCN-NXEZZACHSA-N 1 2 194.278 1.634 40 0 ADABLO C[C@@H](N[C@H]1CC[N@H+](C)C1)c1ccco1 42544253 168386157 /nfs/dbraw/zinc/38/61/57/168386157.db2.gz YNKMHHKRJKIOCN-ZJUUUORDSA-N 1 2 194.278 1.634 40 0 ADABLO C[C@@H](N[C@H]1CC[N@@H+](C)C1)c1ccco1 42544253 168386159 /nfs/dbraw/zinc/38/61/59/168386159.db2.gz YNKMHHKRJKIOCN-ZJUUUORDSA-N 1 2 194.278 1.634 40 0 ADABLO C[C@@H](O)CCc1[nH]c2ccccc2[nH+]1 241743 168390887 /nfs/dbraw/zinc/39/08/87/168390887.db2.gz MTMSWVAWKVUTSR-MRVPVSSYSA-N 1 2 190.246 1.876 40 0 ADABLO C[C@H](NC1=[NH+]CCO1)c1ccco1 1639235 168563760 /nfs/dbraw/zinc/56/37/60/168563760.db2.gz MAXMHZNOZRNGOY-ZETCQYMHSA-N 1 2 180.207 1.316 40 0 ADABLO Cc1cc(C2=[NH+]CCC2)ccn1 72221395 168748893 /nfs/dbraw/zinc/74/88/93/168748893.db2.gz JDVDMZGFCOIOLQ-UHFFFAOYSA-N 1 2 160.220 1.973 40 0 ADABLO Cc1cc(N2CCC[C@H]2CF)nc[nH+]1 335318698 168767769 /nfs/dbraw/zinc/76/77/69/168767769.db2.gz SBQXWZGEBMTFAM-VIFPVBQESA-N 1 2 195.241 1.723 40 0 ADABLO Cc1cc(N2CCCC2)[nH+]cc1C=O 72223464 168768181 /nfs/dbraw/zinc/76/81/81/168768181.db2.gz DMNRGXGNISFZER-UHFFFAOYSA-N 1 2 190.246 1.803 40 0 ADABLO Cc1cn(-c2ccc(N)cc2F)c[nH+]1 91682330 168897712 /nfs/dbraw/zinc/89/77/12/168897712.db2.gz XUDKNXYCYIYBIG-UHFFFAOYSA-N 1 2 191.209 1.902 40 0 ADABLO Cc1cn2cccc(C)c2[nH+]1 4949669 168899411 /nfs/dbraw/zinc/89/94/11/168899411.db2.gz UWMFIGNJJKNQMR-UHFFFAOYSA-N 1 2 146.193 1.951 40 0 ADABLO Cc1nc([C@H]2COCC[NH2+]2)cs1 82393194 168951641 /nfs/dbraw/zinc/95/16/41/168951641.db2.gz OVWMNENIQJRNRP-SSDOTTSWSA-N 1 2 184.264 1.112 40 0 ADABLO Cc1sc2[nH+]c(N)nc(N)c2c1C 75596816 169014624 /nfs/dbraw/zinc/01/46/24/169014624.db2.gz ZPIIBCYCIFNXEH-UHFFFAOYSA-N 1 2 194.263 1.473 40 0 ADABLO Clc1nccnc1-n1cc[nH+]c1 43538412 169028529 /nfs/dbraw/zinc/02/85/29/169028529.db2.gz IYPRFBBPWCGGOI-UHFFFAOYSA-N 1 2 180.598 1.316 40 0 ADABLO Cn1c(C=O)ccc1Cn1cc[nH+]c1 78404623 169031278 /nfs/dbraw/zinc/03/12/78/169031278.db2.gz PCQNFVWTEZLBPL-UHFFFAOYSA-N 1 2 189.218 1.082 40 0 ADABLO Cn1c(CO)[nH+]c2c1CCCCC2 217695876 169032159 /nfs/dbraw/zinc/03/21/59/169032159.db2.gz ZDOGVQXYXSQFAG-UHFFFAOYSA-N 1 2 180.251 1.181 40 0 ADABLO Cn1cc(-c2ccc(N)[nH+]c2)cn1 52886389 169035229 /nfs/dbraw/zinc/03/52/29/169035229.db2.gz ILZTVYIGJUKEBA-UHFFFAOYSA-N 1 2 174.207 1.064 40 0 ADABLO Cn1ccc(C[NH2+]Cc2ccco2)n1 20351107 169045714 /nfs/dbraw/zinc/04/57/14/169045714.db2.gz AGFHHHXVUSRORF-UHFFFAOYSA-N 1 2 191.234 1.303 40 0 ADABLO Cn1ccc2[nH+]c(N)ccc21 104634911 169047766 /nfs/dbraw/zinc/04/77/66/169047766.db2.gz KHJXRWWPEPGFFZ-UHFFFAOYSA-N 1 2 147.181 1.156 40 0 ADABLO Cn1cc[nH+]c1CN1CCC=C(F)C1 335949530 169050892 /nfs/dbraw/zinc/05/08/92/169050892.db2.gz MSZIEDAMWNUUBR-UHFFFAOYSA-N 1 2 195.241 1.479 40 0 ADABLO Cn1c[nH+]cc1CN1CCC=C(F)C1 334441605 169058639 /nfs/dbraw/zinc/05/86/39/169058639.db2.gz BTILSKRIPTVWJC-UHFFFAOYSA-N 1 2 195.241 1.479 40 0 ADABLO Cn1c[nH+]cc1C(F)F 39077955 169058668 /nfs/dbraw/zinc/05/86/68/169058668.db2.gz HANKEDPBJTVFAI-UHFFFAOYSA-N 1 2 132.113 1.358 40 0 ADABLO Cn1c[nH+]c2cccc(O)c21 5331245 169058846 /nfs/dbraw/zinc/05/88/46/169058846.db2.gz XZPJPYXKVODVDL-UHFFFAOYSA-N 1 2 148.165 1.279 40 0 ADABLO FC(F)(F)C12CC(C[NH2+]1)C2 299805264 169071909 /nfs/dbraw/zinc/07/19/09/169071909.db2.gz GNFBNFXKMACPCP-UHFFFAOYSA-N 1 2 151.131 1.301 40 0 ADABLO FC(F)(F)Cn1cc[nH+]c1 39474289 169072025 /nfs/dbraw/zinc/07/20/25/169072025.db2.gz SIQDXYGMYLVBTA-UHFFFAOYSA-N 1 2 150.103 1.445 40 0 ADABLO FC(F)C[NH2+]C[C@@H]1CCCO1 37895151 169073520 /nfs/dbraw/zinc/07/35/20/169073520.db2.gz ZAHREGMQUOQMEZ-LURJTMIESA-N 1 2 165.183 1.020 40 0 ADABLO FC(F)C[NH2+]C[C@H]1CCCO1 37895150 169074353 /nfs/dbraw/zinc/07/43/53/169074353.db2.gz ZAHREGMQUOQMEZ-ZCFIWIBFSA-N 1 2 165.183 1.020 40 0 ADABLO FC(F)n1cc[nH+]c1 39434819 169074539 /nfs/dbraw/zinc/07/45/39/169074539.db2.gz QQJXCDUJHKLIBD-UHFFFAOYSA-N 1 2 118.086 1.278 40 0 ADABLO FC1(F)CC(Cn2cc[nH+]c2)C1 307353323 169075668 /nfs/dbraw/zinc/07/56/68/169075668.db2.gz RLMUDANTNRYCMG-UHFFFAOYSA-N 1 2 172.178 1.928 40 0 ADABLO FC1=CCC[N@H+](CCn2ccnc2)C1 334444502 169076879 /nfs/dbraw/zinc/07/68/79/169076879.db2.gz NIOPENRKLZFRHR-UHFFFAOYSA-N 1 2 195.241 1.442 40 0 ADABLO FC1=CCC[N@@H+](CCn2ccnc2)C1 334444502 169076881 /nfs/dbraw/zinc/07/68/81/169076881.db2.gz NIOPENRKLZFRHR-UHFFFAOYSA-N 1 2 195.241 1.442 40 0 ADABLO FC1=CCCN(CCn2cc[nH+]c2)C1 334444502 169076882 /nfs/dbraw/zinc/07/68/82/169076882.db2.gz NIOPENRKLZFRHR-UHFFFAOYSA-N 1 2 195.241 1.442 40 0 ADABLO Fc1ccc(Cn2cc[nH+]c2)nc1 306173932 169083182 /nfs/dbraw/zinc/08/31/82/169083182.db2.gz LVPSANJXIGTKKT-UHFFFAOYSA-N 1 2 177.182 1.466 40 0 ADABLO Cc1[nH]cc(-c2cccc(N)c2)[nH+]1 36155393 168930688 /nfs/dbraw/zinc/93/06/88/168930688.db2.gz YCACBLWBVKIMGB-UHFFFAOYSA-N 1 2 173.219 1.967 40 0 ADABLO [NH3+]/C=C/c1ccccc1 6095623 169134466 /nfs/dbraw/zinc/13/44/66/169134466.db2.gz UWRZIZXBOLBCON-VOTSOKGWSA-N 1 2 119.167 1.616 40 0 ADABLO [NH3+]/C=C\c1ccccc1 103728459 169135158 /nfs/dbraw/zinc/13/51/58/169135158.db2.gz UWRZIZXBOLBCON-SREVYHEPSA-N 1 2 119.167 1.616 40 0 ADABLO NC(=[NH2+])c1c(F)c(F)cc(F)c1F 1442873 169139555 /nfs/dbraw/zinc/13/95/55/169139555.db2.gz AHBQXMKNRMCZMB-UHFFFAOYSA-N 1 2 192.115 1.527 40 0 ADABLO [NH2+]=C1SCCS1 1736448 169144556 /nfs/dbraw/zinc/14/45/56/169144556.db2.gz MQCJIZHQXNUAQQ-UHFFFAOYSA-N 1 2 119.214 1.401 40 0 ADABLO [NH3+]CCc1ccc(O)c(S)c1 2507568 169198028 /nfs/dbraw/zinc/19/80/28/169198028.db2.gz JADFAMLCKYPIHC-UHFFFAOYSA-N 1 2 169.249 1.182 40 0 in-vitro ADABLO N[NH2+]C1C2CC3CC(C2)CC1C3 19170082 169236858 /nfs/dbraw/zinc/23/68/58/169236858.db2.gz HFBJBTWUFCWYIC-UHFFFAOYSA-N 1 2 166.268 1.274 40 0 ADABLO [NH3+]Nc1c(O)ccc2ccccc12 104571328 169237449 /nfs/dbraw/zinc/23/74/49/169237449.db2.gz MUSYBNYNFWWJLQ-UHFFFAOYSA-N 1 2 174.203 1.831 40 0 ADABLO NNc1cc(Cl)cc(Cl)[nH+]1 21990789 169237827 /nfs/dbraw/zinc/23/78/27/169237827.db2.gz GYMRGLRMUMWBBA-UHFFFAOYSA-N 1 2 178.022 1.674 40 0 ADABLO NNc1[nH+]cc(F)cc1Cl 95830498 169239133 /nfs/dbraw/zinc/23/91/33/169239133.db2.gz JWLHQQLZQDBFKH-UHFFFAOYSA-N 1 2 161.567 1.160 40 0 ADABLO NNc1nc(-c2ccccc2)cc[nH+]1 25491327 169239188 /nfs/dbraw/zinc/23/91/88/169239188.db2.gz BJYYJTBSIMBZTC-UHFFFAOYSA-N 1 2 186.218 1.429 40 0 ADABLO NNc1[nH+]cncc1-c1ccccc1 331256 169239523 /nfs/dbraw/zinc/23/95/23/169239523.db2.gz OYAWAJSYDFXHKU-UHFFFAOYSA-N 1 2 186.218 1.429 40 0 ADABLO [NH3+][C@@H](c1ccccn1)c1ccco1 40443080 169248999 /nfs/dbraw/zinc/24/89/99/169248999.db2.gz ZHCDZWIXZJEHJQ-JTQLQIEISA-N 1 2 174.203 1.723 40 0 ADABLO [NH3+][C@@H](c1ncccn1)c1cccs1 40237891 169249275 /nfs/dbraw/zinc/24/92/75/169249275.db2.gz CLHKCJOOTONJFC-MRVPVSSYSA-N 1 2 191.259 1.586 40 0 ADABLO [NH3+][C@@H]1SC=CN1c1ccccc1 91352812 169261089 /nfs/dbraw/zinc/26/10/89/169261089.db2.gz LSZNYDXBURROGZ-VIFPVBQESA-N 1 2 178.260 1.552 40 0 ADABLO [NH3+][C@@H]1Sc2ccccc2NC1=O 16524919 169261139 /nfs/dbraw/zinc/26/11/39/169261139.db2.gz MFJBNCSJXFYMMJ-SSDOTTSWSA-N 1 2 180.232 1.016 40 0 ADABLO [NH3+][C@H](c1ccccn1)c1ccco1 40443081 169269312 /nfs/dbraw/zinc/26/93/12/169269312.db2.gz ZHCDZWIXZJEHJQ-SNVBAGLBSA-N 1 2 174.203 1.723 40 0 ADABLO [NH3+][C@H](c1ncccn1)c1cccs1 40237889 169270160 /nfs/dbraw/zinc/27/01/60/169270160.db2.gz CLHKCJOOTONJFC-QMMMGPOBSA-N 1 2 191.259 1.586 40 0 ADABLO [NH3+][C@H]1SC=CN1c1ccccc1 91352808 169279388 /nfs/dbraw/zinc/27/93/88/169279388.db2.gz LSZNYDXBURROGZ-SECBINFHSA-N 1 2 178.260 1.552 40 0 ADABLO [NH3+][C@H]1Sc2ccccc2NC1=O 16524921 169280095 /nfs/dbraw/zinc/28/00/95/169280095.db2.gz MFJBNCSJXFYMMJ-ZETCQYMHSA-N 1 2 180.232 1.016 40 0 ADABLO Nc1c(O)ccc2c1CCC[NH2+]2 85398958 169282696 /nfs/dbraw/zinc/28/26/96/169282696.db2.gz CRQVWEDWVSTHFE-UHFFFAOYSA-N 1 2 164.208 1.333 40 0 ADABLO Nc1cn(C2CCCCC2)n[o+]1 12404027 169284124 /nfs/dbraw/zinc/28/41/24/169284124.db2.gz GJGCXZHHOOIOLV-UHFFFAOYSA-N 1 2 168.220 1.050 40 0 ADABLO Nc1cc(-c2cnc(N)s2)cc[nH+]1 98175321 169284304 /nfs/dbraw/zinc/28/43/04/169284304.db2.gz YUKUKLYUGRFIQX-UHFFFAOYSA-N 1 2 192.247 1.370 40 0 ADABLO Nc1cc(F)c2ccc[nH+]c2c1O 13207772 169286022 /nfs/dbraw/zinc/28/60/22/169286022.db2.gz GPAIZMDJURPNPD-UHFFFAOYSA-N 1 2 178.166 1.662 40 0 ADABLO Nc1cc(F)c(F)cc1-c1[nH]cc[nH+]1 50036232 169286568 /nfs/dbraw/zinc/28/65/68/169286568.db2.gz AEPJNMRKDKJHQN-UHFFFAOYSA-N 1 2 195.172 1.937 40 0 ADABLO Nc1cc2cccc(F)c2c[nH+]1 91692367 169288402 /nfs/dbraw/zinc/28/84/02/169288402.db2.gz JJTYKLXYDJBGKK-UHFFFAOYSA-N 1 2 162.167 1.956 40 0 ADABLO Nc1cc2ccsc2c[nH+]1 114331387 169288537 /nfs/dbraw/zinc/28/85/37/169288537.db2.gz RVQNZKJHYRFBBM-UHFFFAOYSA-N 1 2 150.206 1.879 40 0 ADABLO Nc1cc2ccccc2[nH+]c1N 26441138 169288660 /nfs/dbraw/zinc/28/86/60/169288660.db2.gz MAROONSWSSXHPU-UHFFFAOYSA-N 1 2 159.192 1.399 40 0 ADABLO Nc1cc2ccc(F)cc2c[nH+]1 91692365 169288677 /nfs/dbraw/zinc/28/86/77/169288677.db2.gz HCSIQTPWVNBHCC-UHFFFAOYSA-N 1 2 162.167 1.956 40 0 ADABLO Nc1cc2c(cc1F)[NH2+]CCC2 82403053 169289364 /nfs/dbraw/zinc/28/93/64/169289364.db2.gz CEWVRTPBJJEYAK-UHFFFAOYSA-N 1 2 166.199 1.766 40 0 in-vitro ADABLO Nc1ccc(-c2ccccc2)[nH+]c1N 71255789 169290014 /nfs/dbraw/zinc/29/00/14/169290014.db2.gz KWEKGHLBYYNQBW-UHFFFAOYSA-N 1 2 185.230 1.913 40 0 ADABLO Nc1ccc(-c2ccc(N)[nH+]c2)cc1 44121238 169290621 /nfs/dbraw/zinc/29/06/21/169290621.db2.gz POOINQWSGKBKSR-UHFFFAOYSA-N 1 2 185.230 1.913 40 0 ADABLO Nc1ccc2c(c1)NCC[NH2+]2 8615315 169294511 /nfs/dbraw/zinc/29/45/11/169294511.db2.gz HNWOXIYAKHJJIM-UHFFFAOYSA-N 1 2 149.197 1.106 40 0 ADABLO [NH3+]c1ccc2c(c1)NCCN2 8615315 169294512 /nfs/dbraw/zinc/29/45/12/169294512.db2.gz HNWOXIYAKHJJIM-UHFFFAOYSA-N 1 2 149.197 1.106 40 0 ADABLO Nc1ccc2[nH+]cn(CCCO)c2c1 223767485 169296034 /nfs/dbraw/zinc/29/60/34/169296034.db2.gz ZIBVJZFMLVGJDA-UHFFFAOYSA-N 1 2 191.234 1.001 40 0 ADABLO Nc1ccc2[nH]c[nH+]c2c1Cl 39351100 169296144 /nfs/dbraw/zinc/29/61/44/169296144.db2.gz SXAIYGAZOZOJFD-UHFFFAOYSA-N 1 2 167.599 1.799 40 0 ADABLO Nc1ccc2[nH+]cn(C3CC3)c2c1 108290416 169296215 /nfs/dbraw/zinc/29/62/15/169296215.db2.gz WFNHFAPUAKHDCF-UHFFFAOYSA-N 1 2 173.219 1.953 40 0 ADABLO Nc1ccccc1-c1c[nH]c[nH+]1 34347809 169297874 /nfs/dbraw/zinc/29/78/74/169297874.db2.gz PMRSJVPLBREJKW-UHFFFAOYSA-N 1 2 159.192 1.659 40 0 ADABLO Nc1ccccc1NCc1c[nH+]c[nH]1 84080815 169298703 /nfs/dbraw/zinc/29/87/03/169298703.db2.gz NKXAVQKAFRLCAA-UHFFFAOYSA-N 1 2 188.234 1.604 40 0 ADABLO Nc1ccccc1NCc1c[nH]c[nH+]1 84080815 169298704 /nfs/dbraw/zinc/29/87/04/169298704.db2.gz NKXAVQKAFRLCAA-UHFFFAOYSA-N 1 2 188.234 1.604 40 0 ADABLO Nc1ccc[nH+]c1Nc1cccnc1 146428286 169299186 /nfs/dbraw/zinc/29/91/86/169299186.db2.gz FCRUNORLDVXCRR-UHFFFAOYSA-N 1 2 186.218 1.802 40 0 ADABLO Nc1cc[nH+]c(-c2ccco2)c1 44118879 169299571 /nfs/dbraw/zinc/29/95/71/169299571.db2.gz JXBIVANENPNFOP-UHFFFAOYSA-N 1 2 160.176 1.924 40 0 ADABLO Nc1cc[nH+]c(C2CCC2)n1 44117050 169300054 /nfs/dbraw/zinc/30/00/54/169300054.db2.gz JISNIQNOVMHUPR-UHFFFAOYSA-N 1 2 149.197 1.326 40 0 ADABLO Nc1cc[nH+]nc1-c1ccccc1 39386311 169300759 /nfs/dbraw/zinc/30/07/59/169300759.db2.gz HVMZWEXKGOJZAF-UHFFFAOYSA-N 1 2 171.203 1.726 40 0 ADABLO Nc1cc[nH+]c(OC2CCCC2)c1 43569348 169300770 /nfs/dbraw/zinc/30/07/70/169300770.db2.gz MNVCHTPZJRHVBX-UHFFFAOYSA-N 1 2 178.235 1.985 40 0 ADABLO Nc1cn2cccc(Cl)c2[nH+]1 96029077 169300883 /nfs/dbraw/zinc/30/08/83/169300883.db2.gz ITXUONOQNDMLIS-UHFFFAOYSA-N 1 2 167.599 1.570 40 0 ADABLO Nc1cn(-c2ccc(F)cc2)c[nH+]1 72190620 169301132 /nfs/dbraw/zinc/30/11/32/169301132.db2.gz HSJHWNAOMDKSOF-UHFFFAOYSA-N 1 2 177.182 1.594 40 0 ADABLO Nc1cc[nH+]c(OC2CCC2)c1 50519056 169301213 /nfs/dbraw/zinc/30/12/13/169301213.db2.gz BQBXFZIOLSLTPY-UHFFFAOYSA-N 1 2 164.208 1.595 40 0 ADABLO Nc1c[nH+]ccc1OC1CCC1 50519023 169302535 /nfs/dbraw/zinc/30/25/35/169302535.db2.gz NQJZOMVDUBSTDX-UHFFFAOYSA-N 1 2 164.208 1.595 40 0 ADABLO Nc1c[nH+]ccc1OC1CCCC1 20370509 169302636 /nfs/dbraw/zinc/30/26/36/169302636.db2.gz YJLGGQSUQHNOOB-UHFFFAOYSA-N 1 2 178.235 1.985 40 0 ADABLO Nc1c[nH+]ccc1OC1CCOCC1 40887164 169302669 /nfs/dbraw/zinc/30/26/69/169302669.db2.gz CTVUXMZZIVIDMW-UHFFFAOYSA-N 1 2 194.234 1.222 40 0 ADABLO Nc1c[nH+]ccc1OCC1CC1 20370837 169302734 /nfs/dbraw/zinc/30/27/34/169302734.db2.gz CDZSKEVKFNQLGX-UHFFFAOYSA-N 1 2 164.208 1.453 40 0 ADABLO Nc1cn[nH+]c(-c2ccccc2)c1 39386312 169303831 /nfs/dbraw/zinc/30/38/31/169303831.db2.gz GOPYZTXIZHSDJR-UHFFFAOYSA-N 1 2 171.203 1.726 40 0 ADABLO Nc1[nH+]c2cc(N)c(N)cc2s1 344158 169307001 /nfs/dbraw/zinc/30/70/01/169307001.db2.gz ZSMYJGCJPKZCJJ-UHFFFAOYSA-N 1 2 180.236 1.043 40 0 ADABLO Nc1[nH]c2c(F)cc(Cl)cc2[nH+]1 225971585 169307312 /nfs/dbraw/zinc/30/73/12/169307312.db2.gz QUWXXWQWBYTAMN-UHFFFAOYSA-N 1 2 185.589 1.938 40 0 ADABLO Nc1[nH+]c2cccc(N)c2s1 71245244 169308155 /nfs/dbraw/zinc/30/81/55/169308155.db2.gz BJZBFOHPOBJSPA-UHFFFAOYSA-N 1 2 165.221 1.461 40 0 ADABLO Nc1[nH+]ccc2ccoc12 95642504 169309148 /nfs/dbraw/zinc/30/91/48/169309148.db2.gz IRUIKVXKJNIGIH-UHFFFAOYSA-N 1 2 134.138 1.410 40 0 ADABLO Nc1ncccc1-c1ccc[nH+]c1N 33294785 169309299 /nfs/dbraw/zinc/30/92/99/169309299.db2.gz WQWGOBCQCSLASM-UHFFFAOYSA-N 1 2 186.218 1.308 40 0 ADABLO Nc1nc(Nc2ccccc2)cc[nH+]1 1677591 169309322 /nfs/dbraw/zinc/30/93/22/169309322.db2.gz RFRREALVLUCVCA-UHFFFAOYSA-N 1 2 186.218 1.802 40 0 ADABLO Nc1[nH+]cnc2[nH]cc(Cl)c12 238704227 169309955 /nfs/dbraw/zinc/30/99/55/169309955.db2.gz ZIJSVOKDKVAEDE-UHFFFAOYSA-N 1 2 168.587 1.194 40 0 ADABLO O=C(CC[NH+]1CC1)Nc1ccccc1 1614874 169318607 /nfs/dbraw/zinc/31/86/07/169318607.db2.gz IKZQUGHIFYDTIJ-UHFFFAOYSA-N 1 2 190.246 1.331 40 0 ADABLO O=C(OCc1ccccc1)[C@H]1CC[NH2+]1 39435346 169361718 /nfs/dbraw/zinc/36/17/18/169361718.db2.gz NPLXMOUPIRQAGN-SNVBAGLBSA-N 1 2 191.230 1.092 40 0 ADABLO O=C1c2ccccc2[C@H]2[NH2+]CCCN12 137106 169394115 /nfs/dbraw/zinc/39/41/15/169394115.db2.gz DXGVYOBWYCCQDX-JTQLQIEISA-N 1 2 188.230 1.134 40 0 ADABLO O=C1c2ccccc2[C@@H]2[NH2+]CCCN12 137103 169394169 /nfs/dbraw/zinc/39/41/69/169394169.db2.gz DXGVYOBWYCCQDX-SNVBAGLBSA-N 1 2 188.230 1.134 40 0 ADABLO O=Cc1ccc(-n2cc[nH+]c2)s1 39598703 169404160 /nfs/dbraw/zinc/40/41/60/169404160.db2.gz NPHJFQLYSVSBAB-UHFFFAOYSA-N 1 2 178.216 1.746 40 0 ADABLO OCc1[nH+]c(C2CC2)n2c1CCCC2 225746379 169440376 /nfs/dbraw/zinc/44/03/76/169440376.db2.gz OQUGTWXPVDFYSZ-UHFFFAOYSA-N 1 2 192.262 1.589 40 0 ADABLO S=C(Nc1cc[nH+]cc1)NC1CC1 13837246 169461997 /nfs/dbraw/zinc/46/19/97/169461997.db2.gz IYGZSCAJGHPTKD-UHFFFAOYSA-N 1 2 193.275 1.530 40 0 ADABLO CCCN(CCC)C(=O)CC[NH+]1CC1 1680528 171000499 /nfs/dbraw/zinc/00/04/99/171000499.db2.gz GAJXHXBTIFMHQW-UHFFFAOYSA-N 1 2 198.310 1.341 40 0 ADABLO c1ccc(C2=[NH+]C2)cc1 1712323 171001339 /nfs/dbraw/zinc/00/13/39/171001339.db2.gz GLWWLZNPPPOICI-UHFFFAOYSA-N 1 2 117.151 1.489 40 0 ADABLO c1c[nH+]c2c(c1)NC[C@@H]1CCCN21 13266753 171026176 /nfs/dbraw/zinc/02/61/76/171026176.db2.gz LYCIKPFEMILQSX-QMMMGPOBSA-N 1 2 175.235 1.476 40 0 ADABLO c1c[nH+]c2c(c1)NC[C@H]1CCCN21 13266751 171026399 /nfs/dbraw/zinc/02/63/99/171026399.db2.gz LYCIKPFEMILQSX-MRVPVSSYSA-N 1 2 175.235 1.476 40 0 ADABLO CC(=O)Nc1ccc2[nH]c(C)[nH+]c2c1 13229774 171026614 /nfs/dbraw/zinc/02/66/14/171026614.db2.gz UPUJKPOGLFIGTK-UHFFFAOYSA-N 1 2 189.218 1.830 40 0 ADABLO Nc1ccc(N)c(-c2ccccc2)[nH+]1 21982054 171041344 /nfs/dbraw/zinc/04/13/44/171041344.db2.gz BHCOVXFUXJEREB-UHFFFAOYSA-N 1 2 185.230 1.913 40 0 ADABLO C[NH2+]c1ccc(N)c(C)c1 35277628 171058532 /nfs/dbraw/zinc/05/85/32/171058532.db2.gz XOBAIYPLCUTNFV-UHFFFAOYSA-N 1 2 136.198 1.619 40 0 ADABLO CN(C)c1[nH+]c(C=O)c2ccccn12 38950438 171070565 /nfs/dbraw/zinc/07/05/65/171070565.db2.gz DNWDZAGSBHWULG-UHFFFAOYSA-N 1 2 189.218 1.213 40 0 ADABLO Nc1ccc(F)cc1-c1[nH]cc[nH+]1 42414904 171085769 /nfs/dbraw/zinc/08/57/69/171085769.db2.gz GHJAVFWBPIHTGV-UHFFFAOYSA-N 1 2 177.182 1.798 40 0 ADABLO S=c1[nH]cccc1C1=[NH+]CCC1 72217042 171110135 /nfs/dbraw/zinc/11/01/35/171110135.db2.gz PTDCVJYNRCMUMI-UHFFFAOYSA-N 1 2 178.260 1.953 40 0 ADABLO CNc1ccc(C=O)c(C)[nH+]1 72224087 171110182 /nfs/dbraw/zinc/11/01/82/171110182.db2.gz KXTPODJNBLAOAB-UHFFFAOYSA-N 1 2 150.181 1.244 40 0 ADABLO CNc1ccc(C(=O)OC)c(C)[nH+]1 72224090 171110434 /nfs/dbraw/zinc/11/04/34/171110434.db2.gz ZVCUBHUNTZFYAB-UHFFFAOYSA-N 1 2 180.207 1.218 40 0 ADABLO CC(=O)c1ccc(C)[nH+]c1N 84232393 171131700 /nfs/dbraw/zinc/13/17/00/171131700.db2.gz PDMYZTLJKLQCPS-UHFFFAOYSA-N 1 2 150.181 1.175 40 0 ADABLO O=[N+]1CCc2c(ccc3nonc23)N1 90469512 171133567 /nfs/dbraw/zinc/13/35/67/171133567.db2.gz IMJSTAHUCPJAFD-UHFFFAOYSA-N 1 2 190.162 1.373 40 0 ADABLO CC(C)c1cc[nH+]c(N)c1C=O 95764071 171139274 /nfs/dbraw/zinc/13/92/74/171139274.db2.gz SYZXKHIBOITOSM-UHFFFAOYSA-N 1 2 164.208 1.600 40 0 ADABLO Fc1cc(F)c2c[nH+]cn2c1 95835680 171139533 /nfs/dbraw/zinc/13/95/33/171139533.db2.gz HBRYFRNJFKFJGT-UHFFFAOYSA-N 1 2 154.119 1.613 40 0 ADABLO CCNc1ccc(C)[nH+]c1 98175572 171142440 /nfs/dbraw/zinc/14/24/40/171142440.db2.gz PRSKKBSHPGKZMW-UHFFFAOYSA-N 1 2 136.198 1.822 40 0 ADABLO COC(=[NH2+])C1(O)CCCCC1 100207455 171144089 /nfs/dbraw/zinc/14/40/89/171144089.db2.gz VYPSUKSBHMSPOD-UHFFFAOYSA-N 1 2 157.213 1.305 40 0 ADABLO O=Cc1ccccc1-c1[nH]cc[nH+]1 20439671 171170029 /nfs/dbraw/zinc/17/00/29/171170029.db2.gz PPWUDUBSVGQQAL-UHFFFAOYSA-N 1 2 172.187 1.889 40 0 in-vitro ADABLO Oc1ccc(O)c(-[n+]2ccccc2)c1 1669442 171188080 /nfs/dbraw/zinc/18/80/80/171188080.db2.gz BYQQTWROSPBRIU-UHFFFAOYSA-O 1 2 188.206 1.375 40 0 endogenous,in-man ADABLO Cc1cc(N2CCC[C@@H]2CF)nc[nH+]1 335318696 171201953 /nfs/dbraw/zinc/20/19/53/171201953.db2.gz SBQXWZGEBMTFAM-SECBINFHSA-N 1 2 195.241 1.723 40 0 ADABLO F[C@@H]1C[NH2+][C@@H](c2nc(C3CC3)no2)C1 223029308 344455931 /nfs/dbraw/zinc/45/59/31/344455931.db2.gz HDPYFIFLCABTBR-NKWVEPMBSA-N 1 2 197.213 1.320 40 0 ADABLO Cc1cc2c[nH+]c(C=O)nc2[nH]1 238514767 344810176 /nfs/dbraw/zinc/81/01/76/344810176.db2.gz ALQXAAJTKZOGSP-UHFFFAOYSA-N 1 2 161.164 1.079 40 0 ADABLO Cc1c[nH]c2nc(C=O)[nH+]cc12 238557345 344813018 /nfs/dbraw/zinc/81/30/18/344813018.db2.gz SQFXFEQBADAFDD-UHFFFAOYSA-N 1 2 161.164 1.079 40 0 ADABLO C[C@H]1CC[N@@H+](CCCO)CC1(F)F 307481620 346067020 /nfs/dbraw/zinc/06/70/20/346067020.db2.gz YEUKHCQCVOONGG-QMMMGPOBSA-N 1 2 193.237 1.346 40 0 ADABLO CC1(C)COC(=O)C2(CCCCC2)[NH2+]1 54008313 207353347 /nfs/dbraw/zinc/35/33/47/207353347.db2.gz OSUFBGWPLBJAMR-UHFFFAOYSA-N 1 2 197.278 1.614 40 0 ADABLO Cc1nc(N2CC(CF)C2)cc[nH+]1 334582665 346355189 /nfs/dbraw/zinc/35/51/89/346355189.db2.gz VBZRALBHWAZZKN-UHFFFAOYSA-N 1 2 181.214 1.191 40 0 ADABLO CC(C)c1noc([C@@H]2C[C@H](F)C[NH2+]2)n1 409422430 346678791 /nfs/dbraw/zinc/67/87/91/346678791.db2.gz FBCVTZDXDPZBJB-BQBZGAKWSA-N 1 2 199.229 1.566 40 0 ADABLO OCc1cccc(Cn2cc[nH+]c2)c1 12370274 351364586 /nfs/dbraw/zinc/36/45/86/351364586.db2.gz TXQZIKDWFOLTSC-UHFFFAOYSA-N 1 2 188.230 1.424 40 0 in-vivo ADABLO c1cncc(NCc2[nH]cc[nH+]2)c1 49714456 229143973 /nfs/dbraw/zinc/14/39/73/229143973.db2.gz PFPOTMWTVRDPGC-UHFFFAOYSA-N 1 2 174.207 1.417 40 0 ADABLO Cc1[nH+]c(CO)n2c1CCCC2 225780612 325629870 /nfs/dbraw/zinc/62/98/70/325629870.db2.gz SGTYYLDDALOZHE-UHFFFAOYSA-N 1 2 166.224 1.020 40 0 ADABLO Cc1ccc(N)c(C2CC2)[nH+]1 252495761 325635794 /nfs/dbraw/zinc/63/57/94/325635794.db2.gz OZGYMOIHCWONJM-UHFFFAOYSA-N 1 2 148.209 1.850 40 0 ADABLO CCCc1[nH+]cccc1O 1665466 342955172 /nfs/dbraw/zinc/95/51/72/342955172.db2.gz CVUYPFZRENHXCM-UHFFFAOYSA-N 1 2 137.182 1.740 40 0 ADABLO Cc1[nH+]c2ccc(Cl)cc2n1CO 73755 342925898 /nfs/dbraw/zinc/92/58/98/342925898.db2.gz VCITZMWVWNQUMI-UHFFFAOYSA-N 1 2 196.637 1.948 40 0 ADABLO C[C@H](O)CCc1[nH]c2ccccc2[nH+]1 241740 342932089 /nfs/dbraw/zinc/93/20/89/342932089.db2.gz MTMSWVAWKVUTSR-QMMMGPOBSA-N 1 2 190.246 1.876 40 0 ADABLO Cc1cc(NCc2ccoc2)nc[nH+]1 390256 342936278 /nfs/dbraw/zinc/93/62/78/342936278.db2.gz LOBMPYHBBNPIAE-UHFFFAOYSA-N 1 2 189.218 1.990 40 0 ADABLO CCc1cc[nH+]c(C)c1 967179 342942430 /nfs/dbraw/zinc/94/24/30/342942430.db2.gz KNCHDRLWPAKSII-UHFFFAOYSA-N 1 2 121.183 1.952 40 0 ADABLO CN1CCCN2CCC[N@H+](C)P12 1576162 342948496 /nfs/dbraw/zinc/94/84/96/342948496.db2.gz VRGCXIXEOJIUJC-UHFFFAOYSA-N 1 2 187.227 1.186 40 0 ADABLO CN1CCCN2CCC[N@@H+](C)P12 1576162 342948497 /nfs/dbraw/zinc/94/84/97/342948497.db2.gz VRGCXIXEOJIUJC-UHFFFAOYSA-N 1 2 187.227 1.186 40 0 ADABLO CCCCCC[NH2+]CC(=O)OCC 1584524 342949320 /nfs/dbraw/zinc/94/93/20/342949320.db2.gz OGOFOTIZNUOLIK-UHFFFAOYSA-N 1 2 187.283 1.719 40 0 ADABLO C[C@H]1C[N@@H+]1[C@@H]1c2ccccc2C[C@@H]1O 1596650 342950364 /nfs/dbraw/zinc/95/03/64/342950364.db2.gz VXEQYVZRKVWBSE-BYUFJVGRSA-N 1 2 189.258 1.349 40 0 ADABLO C[C@H]1C[N@H+]1[C@@H]1c2ccccc2C[C@@H]1O 1596650 342950365 /nfs/dbraw/zinc/95/03/65/342950365.db2.gz VXEQYVZRKVWBSE-BYUFJVGRSA-N 1 2 189.258 1.349 40 0 ADABLO C[C@H](NC1=[NH+]CCO1)c1ccsc1 1639253 342953819 /nfs/dbraw/zinc/95/38/19/342953819.db2.gz JCKVHXXVMJOIIV-ZETCQYMHSA-N 1 2 196.275 1.785 40 0 ADABLO C[C@H]1[NH2+][C@@H]1c1ccccc1 1667852 342956044 /nfs/dbraw/zinc/95/60/44/342956044.db2.gz NWAQGFVFBBSDAV-APPZFPTMSA-N 1 2 133.194 1.719 40 0 ADABLO Cc1cc(O)ccc1[NH+](C)C 1683364 342958108 /nfs/dbraw/zinc/95/81/08/342958108.db2.gz SZBIKNXBDIVHKY-UHFFFAOYSA-N 1 2 151.209 1.767 40 0 ADABLO CCCCCC[NH+]1CC1 1713177 342961225 /nfs/dbraw/zinc/96/12/25/342961225.db2.gz AKNYMGBMJIDSQQ-UHFFFAOYSA-N 1 2 127.231 1.882 40 0 ADABLO C[C@H]1N[C@]1(c1ccccc1)n1cc[nH+]c1 1765133 342964493 /nfs/dbraw/zinc/96/44/93/342964493.db2.gz ZTBSCQQQLDPDAL-PWSUYJOCSA-N 1 2 199.257 1.576 40 0 ADABLO C[C@H]1N[C@@]1(c1ccccc1)n1cc[nH+]c1 1765127 342964506 /nfs/dbraw/zinc/96/45/06/342964506.db2.gz ZTBSCQQQLDPDAL-ZYHUDNBSSA-N 1 2 199.257 1.576 40 0 ADABLO CCc1nc(N)c(C)c(CC)[nH+]1 1847376 342964784 /nfs/dbraw/zinc/96/47/84/342964784.db2.gz RTYZKRMNFGEBAR-UHFFFAOYSA-N 1 2 165.240 1.492 40 0 ADABLO C[C@H]1[NH+]=C1c1ccccc1 2035083 342967946 /nfs/dbraw/zinc/96/79/46/342967946.db2.gz HFRHVYMYCPLHQU-SSDOTTSWSA-N 1 2 131.178 1.878 40 0 ADABLO CCc1[nH]c(C)c(C(=S)S)[nH+]1 2559875 342976672 /nfs/dbraw/zinc/97/66/72/342976672.db2.gz WQKQGRXNHYXVAH-UHFFFAOYSA-N 1 2 186.305 1.886 40 0 ADABLO CC1(C)CN1CCCC[N@@H+]1CC1(C)C 4742134 342994990 /nfs/dbraw/zinc/99/49/90/342994990.db2.gz TVTOVQMQCYNMNJ-UHFFFAOYSA-N 1 2 196.338 1.955 40 0 ADABLO CC1(C)CN1CCCC[N@H+]1CC1(C)C 4742134 342994993 /nfs/dbraw/zinc/99/49/93/342994993.db2.gz TVTOVQMQCYNMNJ-UHFFFAOYSA-N 1 2 196.338 1.955 40 0 ADABLO CN(C)[PH+](C)N(C)C 5965092 343010815 /nfs/dbraw/zinc/01/08/15/343010815.db2.gz PUFUNWGTWSVVRT-UHFFFAOYSA-N 1 2 134.163 1.051 40 0 ADABLO Cc1[nH]c[nH+]c1C(=S)S 8101005 343017726 /nfs/dbraw/zinc/01/77/26/343017726.db2.gz FWWVSTJJEPANBO-UHFFFAOYSA-N 1 2 158.251 1.323 40 0 ADABLO Cc1[nH+]c2c(C)cccn2c1CO 9238507 343021146 /nfs/dbraw/zinc/02/11/46/343021146.db2.gz USENXAXWIZEOBT-UHFFFAOYSA-N 1 2 176.219 1.443 40 0 ADABLO CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH+]c[nH]1 13212714 343033396 /nfs/dbraw/zinc/03/33/96/343033396.db2.gz QVRFSYRSSMDRPS-CBAPKCEASA-N 1 2 194.234 1.151 40 0 in-vitro ADABLO CC[C@@H]1C(=O)OC[C@@H]1Cc1c[nH]c[nH+]1 13212714 343033399 /nfs/dbraw/zinc/03/33/99/343033399.db2.gz QVRFSYRSSMDRPS-CBAPKCEASA-N 1 2 194.234 1.151 40 0 in-vitro ADABLO CC[C@@H]1C(=O)OC[C@H]1Cc1c[nH+]c[nH]1 13212709 343033465 /nfs/dbraw/zinc/03/34/65/343033465.db2.gz QVRFSYRSSMDRPS-APPZFPTMSA-N 1 2 194.234 1.151 40 0 ADABLO CC[C@@H]1C(=O)OC[C@H]1Cc1c[nH]c[nH+]1 13212709 343033467 /nfs/dbraw/zinc/03/34/67/343033467.db2.gz QVRFSYRSSMDRPS-APPZFPTMSA-N 1 2 194.234 1.151 40 0 ADABLO CC[C@H]1C(=O)OC[C@@H]1Cc1c[nH+]c[nH]1 13212712 343033569 /nfs/dbraw/zinc/03/35/69/343033569.db2.gz QVRFSYRSSMDRPS-IONNQARKSA-N 1 2 194.234 1.151 40 0 ADABLO CC[C@H]1C(=O)OC[C@@H]1Cc1c[nH]c[nH+]1 13212712 343033572 /nfs/dbraw/zinc/03/35/72/343033572.db2.gz QVRFSYRSSMDRPS-IONNQARKSA-N 1 2 194.234 1.151 40 0 ADABLO CCCNC(=S)Nc1cc[nH+]cc1 13837230 343037830 /nfs/dbraw/zinc/03/78/30/343037830.db2.gz MPJMIZAPJTXMLK-UHFFFAOYSA-N 1 2 195.291 1.778 40 0 ADABLO CC(C)NC(=S)Nc1cc[nH+]cc1 13837240 343037925 /nfs/dbraw/zinc/03/79/25/343037925.db2.gz NSKMMUJUYVPGEN-UHFFFAOYSA-N 1 2 195.291 1.776 40 0 ADABLO Cc1cc(NN)c2cc(F)ccc2[nH+]1 14807661 343040273 /nfs/dbraw/zinc/04/02/73/343040273.db2.gz AWERKEQRUWLUJF-UHFFFAOYSA-N 1 2 191.209 1.968 40 0 ADABLO Cc1cc2[nH]c[nH+]c2cc1O 15021937 343041448 /nfs/dbraw/zinc/04/14/48/343041448.db2.gz OGWAVYOQIIYPHZ-UHFFFAOYSA-N 1 2 148.165 1.577 40 0 ADABLO Cc1cc2[nH+]c[nH]c2cc1O 15021937 343041450 /nfs/dbraw/zinc/04/14/50/343041450.db2.gz OGWAVYOQIIYPHZ-UHFFFAOYSA-N 1 2 148.165 1.577 40 0 ADABLO CCc1c[nH+]cc(C)c1 15781891 343042622 /nfs/dbraw/zinc/04/26/22/343042622.db2.gz XTLUAAHBKVFNPF-UHFFFAOYSA-N 1 2 121.183 1.952 40 0 ADABLO CCC(=O)c1[nH]c(N)[nH+]c1CC 16942880 343045102 /nfs/dbraw/zinc/04/51/02/343045102.db2.gz NXNWFXFRJUPAQA-UHFFFAOYSA-N 1 2 167.212 1.147 40 0 ADABLO CC[C@H](C)N[NH2+][C@@H](C)CC 19167453 343051475 /nfs/dbraw/zinc/05/14/75/343051475.db2.gz GTTATNIRHPAPPY-YUMQZZPRSA-N 1 2 144.262 1.678 40 0 ADABLO CCCCN([NH3+])CCCC 19167034 343051588 /nfs/dbraw/zinc/05/15/88/343051588.db2.gz DJTIANXYHUNHQV-UHFFFAOYSA-N 1 2 144.262 1.762 40 0 ADABLO Cc1c(N)ccc2sc(N)[nH+]c12 20154415 343068131 /nfs/dbraw/zinc/06/81/31/343068131.db2.gz IXRFRSQVTWHRHY-UHFFFAOYSA-N 1 2 179.248 1.769 40 0 ADABLO Cc1c(Cl)c[nH+]c(N)c1O 21981854 343076819 /nfs/dbraw/zinc/07/68/19/343076819.db2.gz UWGKKEXWMSXTTI-UHFFFAOYSA-N 1 2 158.588 1.331 40 0 ADABLO Cc1[nH+]c(N)c(N)cc1Cl 21981772 343076830 /nfs/dbraw/zinc/07/68/30/343076830.db2.gz JMRRGVQDAYKLHJ-UHFFFAOYSA-N 1 2 157.604 1.208 40 0 ADABLO Cc1c[nH+]c(N)c(O)c1Cl 21981842 343077010 /nfs/dbraw/zinc/07/70/10/343077010.db2.gz UGGVOCSTKPTBTG-UHFFFAOYSA-N 1 2 158.588 1.331 40 0 ADABLO Cc1ccc(C)c(CO)[nH+]1 21987323 343077320 /nfs/dbraw/zinc/07/73/20/343077320.db2.gz YOTZYRMTQVHWGT-UHFFFAOYSA-N 1 2 137.182 1.191 40 0 ADABLO Cc1ncccc1C1=[NH+]CCC1 22063392 343078248 /nfs/dbraw/zinc/07/82/48/343078248.db2.gz MURICPYROPBZGE-UHFFFAOYSA-N 1 2 160.220 1.973 40 0 in-vitro ADABLO Cc1[nH+]c(Br)c(C)n1C 22126101 343079412 /nfs/dbraw/zinc/07/94/12/343079412.db2.gz CKKMAWNEIWLYMM-UHFFFAOYSA-N 1 2 189.056 1.799 40 0 ADABLO Cc1ccc2c(N)c(N)ccc2[nH+]1 26438488 343087724 /nfs/dbraw/zinc/08/77/24/343087724.db2.gz BFKQKQHURWERPZ-UHFFFAOYSA-N 1 2 173.219 1.708 40 0 ADABLO Cc1[nH]c2ccc(CO)cc2[nH+]1 26441249 343088056 /nfs/dbraw/zinc/08/80/56/343088056.db2.gz ZUBHEDOIBQETHF-UHFFFAOYSA-N 1 2 162.192 1.364 40 0 ADABLO Cc1[nH]c2cc(CO)ccc2[nH+]1 26441249 343088058 /nfs/dbraw/zinc/08/80/58/343088058.db2.gz ZUBHEDOIBQETHF-UHFFFAOYSA-N 1 2 162.192 1.364 40 0 ADABLO Cc1cc(=O)oc2c(N)[nH+]ccc12 31769513 343094353 /nfs/dbraw/zinc/09/43/53/343094353.db2.gz RVXNHNVHLDMYHD-UHFFFAOYSA-N 1 2 176.175 1.079 40 0 ADABLO CCc1ccc(C)c[nH+]1 32150481 343098508 /nfs/dbraw/zinc/09/85/08/343098508.db2.gz COHDGTRFTKHYSJ-UHFFFAOYSA-N 1 2 121.183 1.952 40 0 endogenous,in-man ADABLO C[C@@]1(c2ccccc2)C[NH2+]1 32168802 343099273 /nfs/dbraw/zinc/09/92/73/343099273.db2.gz ZMNLRZKDSRLADF-VIFPVBQESA-N 1 2 133.194 1.505 40 0 ADABLO C[C@]1(c2ccccc2)C[NH2+]1 32168804 343099304 /nfs/dbraw/zinc/09/93/04/343099304.db2.gz ZMNLRZKDSRLADF-SECBINFHSA-N 1 2 133.194 1.505 40 0 ADABLO Cc1nc(C[NH+]2CCCCC2)no1 32251679 343101958 /nfs/dbraw/zinc/10/19/58/343101958.db2.gz PFFOTBYKBUSCAD-UHFFFAOYSA-N 1 2 181.239 1.364 40 0 ADABLO C[N@@H+]1C(C)(C)NC(=S)C1(C)C 33769030 343106310 /nfs/dbraw/zinc/10/63/10/343106310.db2.gz JZQSMTASJVOCJV-UHFFFAOYSA-N 1 2 172.297 1.775 40 0 ADABLO C[N@H+]1C(C)(C)NC(=S)C1(C)C 33769030 343106312 /nfs/dbraw/zinc/10/63/12/343106312.db2.gz JZQSMTASJVOCJV-UHFFFAOYSA-N 1 2 172.297 1.775 40 0 ADABLO CN1CC[N@H+](C)C1c1ccc(O)cc1 33885538 343107700 /nfs/dbraw/zinc/10/77/00/343107700.db2.gz UNGVPPUVXDSRGH-UHFFFAOYSA-N 1 2 192.262 1.268 40 0 ADABLO CN1CC[N@@H+](C)C1c1ccc(O)cc1 33885538 343107702 /nfs/dbraw/zinc/10/77/02/343107702.db2.gz UNGVPPUVXDSRGH-UHFFFAOYSA-N 1 2 192.262 1.268 40 0 ADABLO CCc1[nH+]cccc1C 33950243 343108055 /nfs/dbraw/zinc/10/80/55/343108055.db2.gz FTKZKUSQFCXEEL-UHFFFAOYSA-N 1 2 121.183 1.952 40 0 ADABLO O[C@@H]1CCCC[C@@H]1n1cc[nH+]c1 34092419 343110126 /nfs/dbraw/zinc/11/01/26/343110126.db2.gz HELVEFCDBSXYQT-DTWKUNHWSA-N 1 2 166.224 1.359 40 0 ADABLO O[C@@H]1CCCC[C@H]1n1cc[nH+]c1 34092418 343110130 /nfs/dbraw/zinc/11/01/30/343110130.db2.gz HELVEFCDBSXYQT-RKDXNWHRSA-N 1 2 166.224 1.359 40 0 ADABLO O[C@H]1CCCC[C@@H]1n1cc[nH+]c1 34092417 343110282 /nfs/dbraw/zinc/11/02/82/343110282.db2.gz HELVEFCDBSXYQT-IUCAKERBSA-N 1 2 166.224 1.359 40 0 ADABLO O[C@H]1CCCC[C@H]1n1cc[nH+]c1 34092416 343110305 /nfs/dbraw/zinc/11/03/05/343110305.db2.gz HELVEFCDBSXYQT-BDAKNGLRSA-N 1 2 166.224 1.359 40 0 ADABLO CC(C)c1nc(N)cc[nH+]1 34189197 343112793 /nfs/dbraw/zinc/11/27/93/343112793.db2.gz AREOKSGFWPUZLH-UHFFFAOYSA-N 1 2 137.186 1.182 40 0 in-vitro ADABLO C[N@@H+]1CCc2scnc2C1 34518910 343120782 /nfs/dbraw/zinc/12/07/82/343120782.db2.gz RUTIJZLVPLULFO-UHFFFAOYSA-N 1 2 154.238 1.131 40 0 ADABLO C[N@H+]1CCc2scnc2C1 34518910 343120784 /nfs/dbraw/zinc/12/07/84/343120784.db2.gz RUTIJZLVPLULFO-UHFFFAOYSA-N 1 2 154.238 1.131 40 0 ADABLO CCc1cc([NH3+])ccc1N 35585894 343133378 /nfs/dbraw/zinc/13/33/78/343133378.db2.gz ZSIMBMYNZHSZGJ-UHFFFAOYSA-N 1 2 136.198 1.413 40 0 ADABLO Cc1cccc(-n2cc[nH+]c2)n1 36724587 343148615 /nfs/dbraw/zinc/14/86/15/343148615.db2.gz GWSVJVRTSOYXGM-UHFFFAOYSA-N 1 2 159.192 1.576 40 0 ADABLO Cc1c[nH+]c(C)c(O)c1 38415646 343188168 /nfs/dbraw/zinc/18/81/68/343188168.db2.gz KSCYMGDQLXAXDW-UHFFFAOYSA-N 1 2 123.155 1.404 40 0 ADABLO Cc1nc2sc(C)cc2c(NN)[nH+]1 38548942 343189254 /nfs/dbraw/zinc/18/92/54/343189254.db2.gz PTWXFOFYSFKIIJ-UHFFFAOYSA-N 1 2 194.263 1.594 40 0 ADABLO Cc1ccc(CO)[nH+]c1C 39051357 343193580 /nfs/dbraw/zinc/19/35/80/343193580.db2.gz AFQXZHJUNVABML-UHFFFAOYSA-N 1 2 137.182 1.191 40 0 ADABLO Cc1c[nH+]c(CO)cc1C 39051691 343193964 /nfs/dbraw/zinc/19/39/64/343193964.db2.gz RHIUGQZUHQIQPZ-UHFFFAOYSA-N 1 2 137.182 1.191 40 0 ADABLO Cc1cc(F)cc(C)[nH+]1 39116659 343201881 /nfs/dbraw/zinc/20/18/81/343201881.db2.gz DKTHUYYKGQCVEP-UHFFFAOYSA-N 1 2 125.146 1.838 40 0 ADABLO CCc1cc([NH3+])cc(C)c1N 39118204 343201987 /nfs/dbraw/zinc/20/19/87/343201987.db2.gz JNUDAXLKXUFGQB-UHFFFAOYSA-N 1 2 150.225 1.722 40 0 ADABLO Cc1ccc2[nH+]ncc(N)c2c1 39147570 343204873 /nfs/dbraw/zinc/20/48/73/343204873.db2.gz NAMRXJXGHQKARP-UHFFFAOYSA-N 1 2 159.192 1.520 40 0 ADABLO Nc1ccc(-n2cc[nH+]c2)cc1N 39225815 343207157 /nfs/dbraw/zinc/20/71/57/343207157.db2.gz RCHSUVGEODCRJC-UHFFFAOYSA-N 1 2 174.207 1.037 40 0 ADABLO Cc1csc2[nH+]c(N)nc(N)c12 39260116 343209040 /nfs/dbraw/zinc/20/90/40/343209040.db2.gz NQBUQUYOKYAIJO-UHFFFAOYSA-N 1 2 180.236 1.164 40 0 ADABLO Cc1cccc2c(N)cn[nH+]c12 40164005 343215362 /nfs/dbraw/zinc/21/53/62/343215362.db2.gz WVKMSDVQKSFKBG-UHFFFAOYSA-N 1 2 159.192 1.520 40 0 ADABLO Cc1cc(NC2CC2)nc[nH+]1 40726980 343222412 /nfs/dbraw/zinc/22/24/12/343222412.db2.gz WSKXMTQNNOHTGR-UHFFFAOYSA-N 1 2 149.197 1.359 40 0 ADABLO C[C@H]([NH3+])c1nc(-c2ccccc2)n[nH]1 42013527 343236285 /nfs/dbraw/zinc/23/62/85/343236285.db2.gz JYQNJLRKKJLZMX-ZETCQYMHSA-N 1 2 188.234 1.491 40 0 ADABLO Cc1cccc(-c2[nH]cc[nH+]2)c1N 42414901 343242027 /nfs/dbraw/zinc/24/20/27/343242027.db2.gz IUPJLNDYDHWLRD-UHFFFAOYSA-N 1 2 173.219 1.967 40 0 ADABLO C[C@H](N[C@@H]1CC[N@H+](C)C1)c1ccco1 42544247 343245774 /nfs/dbraw/zinc/24/57/74/343245774.db2.gz YNKMHHKRJKIOCN-VHSXEESVSA-N 1 2 194.278 1.634 40 0 ADABLO C[C@H](N[C@@H]1CC[N@@H+](C)C1)c1ccco1 42544247 343245776 /nfs/dbraw/zinc/24/57/76/343245776.db2.gz YNKMHHKRJKIOCN-VHSXEESVSA-N 1 2 194.278 1.634 40 0 ADABLO Nc1cc[nH+]c2[nH]cc(Cl)c12 44712608 343267933 /nfs/dbraw/zinc/26/79/33/343267933.db2.gz KUOFUICAGAGXGB-UHFFFAOYSA-N 1 2 167.599 1.799 40 0 ADABLO Cc1cc2cc[nH]c2[nH+]c1N 44712684 343268091 /nfs/dbraw/zinc/26/80/91/343268091.db2.gz ZAASVWJUEZCVLQ-UHFFFAOYSA-N 1 2 147.181 1.454 40 0 in-vitro ADABLO Cc1cc(N)nc(C(C)(C)C)[nH+]1 50845075 343286310 /nfs/dbraw/zinc/28/63/10/343286310.db2.gz BKJUJWITMMOAQP-UHFFFAOYSA-N 1 2 165.240 1.665 40 0 in-vitro ADABLO CC[C@H](C)c1nc(N)cc[nH+]1 51690806 343291658 /nfs/dbraw/zinc/29/16/58/343291658.db2.gz JPJGUHDGTDLKPA-LURJTMIESA-N 1 2 151.213 1.572 40 0 ADABLO Cc1cc(NC2CCC2)nc[nH+]1 52211337 343302374 /nfs/dbraw/zinc/30/23/74/343302374.db2.gz ZXNSQHOFBBPXAY-UHFFFAOYSA-N 1 2 163.224 1.749 40 0 ADABLO Cc1[nH+]c(-c2ccccc2)c(N)n1N 52838370 343310948 /nfs/dbraw/zinc/31/09/48/343310948.db2.gz VWTAFUSBCGIAGS-UHFFFAOYSA-N 1 2 188.234 1.155 40 0 ADABLO Cc1nc(NCC(F)(F)F)cc[nH+]1 54935706 343331932 /nfs/dbraw/zinc/33/19/32/343331932.db2.gz VQKQQGZNWGEJJL-UHFFFAOYSA-N 1 2 191.156 1.759 40 0 ADABLO Cc1nc(NC2CCOCC2)cc[nH+]1 54935885 343332130 /nfs/dbraw/zinc/33/21/30/343332130.db2.gz LYOBLCZMMUQJFQ-UHFFFAOYSA-N 1 2 193.250 1.376 40 0 ADABLO Cc1nc(NC2CCC2)cc[nH+]1 54936537 343332378 /nfs/dbraw/zinc/33/23/78/343332378.db2.gz WBIPDPTZHSWDJX-UHFFFAOYSA-N 1 2 163.224 1.749 40 0 ADABLO Cc1cccc(CCCCO)[nH+]1 57354503 343337155 /nfs/dbraw/zinc/33/71/55/343337155.db2.gz WLNKBSXIQNDHAY-UHFFFAOYSA-N 1 2 165.236 1.705 40 0 ADABLO Cc1c[nH+]cc(O)c1C 71255582 343551417 /nfs/dbraw/zinc/55/14/17/343551417.db2.gz HNNTYTHZHRCOCS-UHFFFAOYSA-N 1 2 123.155 1.404 40 0 ADABLO Cc1[nH]c(=O)ccc1C1=[NH+]CCCC1 72218211 343564142 /nfs/dbraw/zinc/56/41/42/343564142.db2.gz PFAYEXYRLFQPQN-UHFFFAOYSA-N 1 2 190.246 1.656 40 0 ADABLO Cc1[nH]c(=O)ccc1C1=[NH+]CCC1 72218181 343564153 /nfs/dbraw/zinc/56/41/53/343564153.db2.gz RSMMFQLODZXTLG-UHFFFAOYSA-N 1 2 176.219 1.266 40 0 ADABLO Cc1ccncc1C1=[NH+]CCC1 72211381 343564273 /nfs/dbraw/zinc/56/42/73/343564273.db2.gz RUBXGOJGEBUMMM-UHFFFAOYSA-N 1 2 160.220 1.973 40 0 ADABLO Cc1cc(C2=[NH+]CCCC2)c[nH]c1=O 72218119 343564409 /nfs/dbraw/zinc/56/44/09/343564409.db2.gz QAVXVCPHFQHQBU-UHFFFAOYSA-N 1 2 190.246 1.656 40 0 ADABLO Cc1cc(=O)[nH]cc1C1=[NH+]CCC1 72218121 343564416 /nfs/dbraw/zinc/56/44/16/343564416.db2.gz LRBPXSIZNQZIAG-UHFFFAOYSA-N 1 2 176.219 1.266 40 0 ADABLO Cc1cc(C2=[NH+]CCC2)c[nH]c1=O 72218117 343564420 /nfs/dbraw/zinc/56/44/20/343564420.db2.gz XGIUFVQYCZVALE-UHFFFAOYSA-N 1 2 176.219 1.266 40 0 ADABLO Cc1cc(=O)[nH]cc1C1=[NH+]CCCC1 72218151 343564442 /nfs/dbraw/zinc/56/44/42/343564442.db2.gz XTWPGVKLMGEQSZ-UHFFFAOYSA-N 1 2 190.246 1.656 40 0 ADABLO Cc1cc([C@H](C)O)c[nH+]c1N(C)C 72222065 343565047 /nfs/dbraw/zinc/56/50/47/343565047.db2.gz OCPFRJSSLBUIAU-QMMMGPOBSA-N 1 2 180.251 1.509 40 0 ADABLO Cc1cc(CO)c[nH+]c1N1CCCC1 72222429 343565055 /nfs/dbraw/zinc/56/50/55/343565055.db2.gz FLOLOCYGWFAIDQ-UHFFFAOYSA-N 1 2 192.262 1.483 40 0 ADABLO Cc1cc(CO)c[nH+]c1NC(C)C 72221957 343565127 /nfs/dbraw/zinc/56/51/27/343565127.db2.gz MRNXNIDFVMXGEO-UHFFFAOYSA-N 1 2 180.251 1.703 40 0 ADABLO CC[C@@H](O)c1c[nH+]c(N(C)C)c(C)c1 72222067 343565160 /nfs/dbraw/zinc/56/51/60/343565160.db2.gz JYRQSBGRFSOSBT-SNVBAGLBSA-N 1 2 194.278 1.899 40 0 ADABLO Cc1cnccc1C1=[NH+]CCC1 72221399 343565165 /nfs/dbraw/zinc/56/51/65/343565165.db2.gz STZRVMRGDRGSCJ-UHFFFAOYSA-N 1 2 160.220 1.973 40 0 ADABLO Cc1cc([C@@H](C)O)c[nH+]c1N(C)C 72222064 343565175 /nfs/dbraw/zinc/56/51/75/343565175.db2.gz OCPFRJSSLBUIAU-MRVPVSSYSA-N 1 2 180.251 1.509 40 0 ADABLO Cc1[nH+]c(N(C)C)ccc1C=O 72221150 343565190 /nfs/dbraw/zinc/56/51/90/343565190.db2.gz QYTFOHUXNZCTFY-UHFFFAOYSA-N 1 2 164.208 1.269 40 0 ADABLO CC[C@@H](O)c1c[nH+]c(NC)c(C)c1 72222020 343565249 /nfs/dbraw/zinc/56/52/49/343565249.db2.gz VAQPZXYNBSNXKY-SECBINFHSA-N 1 2 180.251 1.875 40 0 ADABLO CC[C@H](O)c1c[nH+]c(NC)c(C)c1 72222019 343565257 /nfs/dbraw/zinc/56/52/57/343565257.db2.gz VAQPZXYNBSNXKY-VIFPVBQESA-N 1 2 180.251 1.875 40 0 ADABLO CCC(=O)c1c[nH+]c(N)c(C)c1 72222038 343565279 /nfs/dbraw/zinc/56/52/79/343565279.db2.gz XULALCNEPVXMSY-UHFFFAOYSA-N 1 2 164.208 1.565 40 0 ADABLO CCC(=O)c1c[nH+]c(N)cc1C 72223077 343565569 /nfs/dbraw/zinc/56/55/69/343565569.db2.gz WEDIOVDIVYIZEN-UHFFFAOYSA-N 1 2 164.208 1.565 40 0 ADABLO Cc1cc(CO)c[nH+]c1NC1CC1 72222759 343565831 /nfs/dbraw/zinc/56/58/31/343565831.db2.gz HHSOPHCFPXPRLF-UHFFFAOYSA-N 1 2 178.235 1.457 40 0 ADABLO Cc1[nH+]c(NC2CC2)ccc1C=O 72224841 343566007 /nfs/dbraw/zinc/56/60/07/343566007.db2.gz CQZPXIXSOSLSCW-UHFFFAOYSA-N 1 2 176.219 1.777 40 0 ADABLO Cc1cc(NC2CC2)[nH+]cc1C=O 72223799 343566132 /nfs/dbraw/zinc/56/61/32/343566132.db2.gz WOIHEZXSSIBTFN-UHFFFAOYSA-N 1 2 176.219 1.777 40 0 ADABLO CCC(=O)c1ccc(N)[nH+]c1C 72224120 343566165 /nfs/dbraw/zinc/56/61/65/343566165.db2.gz COYICHRNABGUPT-UHFFFAOYSA-N 1 2 164.208 1.565 40 0 ADABLO C[C@H](O)c1ccc(NC2CC2)[nH+]c1 72225696 343566409 /nfs/dbraw/zinc/56/64/09/343566409.db2.gz QKUKDZPZUIBDGF-ZETCQYMHSA-N 1 2 178.235 1.709 40 0 ADABLO CC[C@H](O)c1ccc(N(C)CC)[nH+]c1 72225239 343566450 /nfs/dbraw/zinc/56/64/50/343566450.db2.gz ZTEQIOKNIIUTAT-JTQLQIEISA-N 1 2 194.278 1.981 40 0 ADABLO CC[C@@H](O)c1ccc(N(C)C)[nH+]c1 72225144 343566469 /nfs/dbraw/zinc/56/64/69/343566469.db2.gz OGEQIMQQLWZVRM-SECBINFHSA-N 1 2 180.251 1.591 40 0 ADABLO CC[C@H](O)c1ccc(N(C)C)[nH+]c1 72225143 343566472 /nfs/dbraw/zinc/56/64/72/343566472.db2.gz OGEQIMQQLWZVRM-VIFPVBQESA-N 1 2 180.251 1.591 40 0 ADABLO CC(C)Nc1ccc(CO)c[nH+]1 72225059 343566489 /nfs/dbraw/zinc/56/64/89/343566489.db2.gz GTAGWQFNTJYRFR-UHFFFAOYSA-N 1 2 166.224 1.394 40 0 ADABLO CC[C@H](O)c1ccc(N)[nH+]c1 72225124 343566504 /nfs/dbraw/zinc/56/65/04/343566504.db2.gz QWGHHDBICVJRPS-ZETCQYMHSA-N 1 2 152.197 1.107 40 0 ADABLO C[C@H](O)c1ccc(N2CCCC2)[nH+]c1 72225428 343566512 /nfs/dbraw/zinc/56/65/12/343566512.db2.gz FXSXASZUVJEJEK-VIFPVBQESA-N 1 2 192.262 1.735 40 0 ADABLO CC(C)Nc1ccc([C@@H](C)O)c[nH+]1 72225063 343566547 /nfs/dbraw/zinc/56/65/47/343566547.db2.gz IRNPWHFAVHAACC-MRVPVSSYSA-N 1 2 180.251 1.955 40 0 ADABLO CC[C@H](O)c1ccc(NC)[nH+]c1 72225106 343566552 /nfs/dbraw/zinc/56/65/52/343566552.db2.gz VVFAVTDIHGHSQR-QMMMGPOBSA-N 1 2 166.224 1.567 40 0 ADABLO CC[C@@H](O)c1ccc(NC)[nH+]c1 72225107 343566563 /nfs/dbraw/zinc/56/65/63/343566563.db2.gz VVFAVTDIHGHSQR-MRVPVSSYSA-N 1 2 166.224 1.567 40 0 ADABLO CC[C@@H](O)c1ccc(N)[nH+]c1 72225125 343566577 /nfs/dbraw/zinc/56/65/77/343566577.db2.gz QWGHHDBICVJRPS-SSDOTTSWSA-N 1 2 152.197 1.107 40 0 ADABLO C[C@H](O)c1ccc(N(C)C)[nH+]c1 72225141 343566599 /nfs/dbraw/zinc/56/65/99/343566599.db2.gz NXWBJDWQWJGXCL-ZETCQYMHSA-N 1 2 166.224 1.201 40 0 ADABLO CC[C@@H](O)c1ccc(N(C)CC)[nH+]c1 72225240 343566652 /nfs/dbraw/zinc/56/66/52/343566652.db2.gz ZTEQIOKNIIUTAT-SNVBAGLBSA-N 1 2 194.278 1.981 40 0 ADABLO CC(C)Nc1ccc([C@H](C)O)c[nH+]1 72225064 343566662 /nfs/dbraw/zinc/56/66/62/343566662.db2.gz IRNPWHFAVHAACC-QMMMGPOBSA-N 1 2 180.251 1.955 40 0 ADABLO Cc1cccc([C@H]2C[N@H+](C)CCO2)n1 72381260 343569563 /nfs/dbraw/zinc/56/95/63/343569563.db2.gz XMTYGWSYFGKIJM-LLVKDONJSA-N 1 2 192.262 1.393 40 0 ADABLO Cc1cccc([C@H]2C[N@@H+](C)CCO2)n1 72381260 343569567 /nfs/dbraw/zinc/56/95/67/343569567.db2.gz XMTYGWSYFGKIJM-LLVKDONJSA-N 1 2 192.262 1.393 40 0 ADABLO Cc1cccc([C@@H]2C[N@H+](C)CCO2)n1 72381259 343569950 /nfs/dbraw/zinc/56/99/50/343569950.db2.gz XMTYGWSYFGKIJM-NSHDSACASA-N 1 2 192.262 1.393 40 0 ADABLO Cc1cccc([C@@H]2C[N@@H+](C)CCO2)n1 72381259 343569952 /nfs/dbraw/zinc/56/99/52/343569952.db2.gz XMTYGWSYFGKIJM-NSHDSACASA-N 1 2 192.262 1.393 40 0 ADABLO Cc1[nH+]c(CO)n2ccccc12 75844648 343578398 /nfs/dbraw/zinc/57/83/98/343578398.db2.gz PAMHTQWUQIFHMR-UHFFFAOYSA-N 1 2 162.192 1.135 40 0 ADABLO Cc1c[nH+]c2c(C=O)cccn12 76593649 343580143 /nfs/dbraw/zinc/58/01/43/343580143.db2.gz HXQHLNHSSQAGEC-UHFFFAOYSA-N 1 2 160.176 1.455 40 0 ADABLO Cc1c[nH+]cc(N(C)C)c1 78412823 343583435 /nfs/dbraw/zinc/58/34/35/343583435.db2.gz FGXAIZSLXBVYHL-UHFFFAOYSA-N 1 2 136.198 1.456 40 0 ADABLO Cc1cc([NH+]2CCC2)ccc1N 78675905 343583844 /nfs/dbraw/zinc/58/38/44/343583844.db2.gz MOSQPXDQOSPHTN-UHFFFAOYSA-N 1 2 162.236 1.787 40 0 ADABLO CCCc1nc(N)c(OC)c(C)[nH+]1 79040550 343586211 /nfs/dbraw/zinc/58/62/11/343586211.db2.gz PUZICLDFJVGFNE-UHFFFAOYSA-N 1 2 181.239 1.328 40 0 ADABLO C[C@H](c1nccs1)[N@H+](C)CCO 79436079 343589064 /nfs/dbraw/zinc/58/90/64/343589064.db2.gz WFPRGNNCRPALMV-SSDOTTSWSA-N 1 2 186.280 1.128 40 0 ADABLO C[C@H](c1nccs1)[N@@H+](C)CCO 79436079 343589066 /nfs/dbraw/zinc/58/90/66/343589066.db2.gz WFPRGNNCRPALMV-SSDOTTSWSA-N 1 2 186.280 1.128 40 0 ADABLO C[N@@H+]1CCc2sc(C=O)cc2C1 82326508 343598964 /nfs/dbraw/zinc/59/89/64/343598964.db2.gz MJEXDNFPJWMVNZ-UHFFFAOYSA-N 1 2 181.260 1.549 40 0 ADABLO C[N@H+]1CCc2sc(C=O)cc2C1 82326508 343598967 /nfs/dbraw/zinc/59/89/67/343598967.db2.gz MJEXDNFPJWMVNZ-UHFFFAOYSA-N 1 2 181.260 1.549 40 0 ADABLO Cc1nc([C@@H]2COCC[NH2+]2)cs1 82393193 343599950 /nfs/dbraw/zinc/59/99/50/343599950.db2.gz OVWMNENIQJRNRP-ZETCQYMHSA-N 1 2 184.264 1.112 40 0 ADABLO Cc1[nH+]c2cc(C=O)ccn2c1C 82399451 343601068 /nfs/dbraw/zinc/60/10/68/343601068.db2.gz XYWWKGOPEHIIMW-UHFFFAOYSA-N 1 2 174.203 1.764 40 0 ADABLO CC(C)Cc1c[nH+]cc(N)c1 82408322 343602333 /nfs/dbraw/zinc/60/23/33/343602333.db2.gz LPULHXMEKAUKMK-UHFFFAOYSA-N 1 2 150.225 1.862 40 0 ADABLO Cc1ccc([C@H]([NH3+])c2nnc[nH]2)cc1 83746166 343623712 /nfs/dbraw/zinc/62/37/12/343623712.db2.gz UICJFVZQKPHESR-VIFPVBQESA-N 1 2 188.234 1.161 40 0 ADABLO Cc1ccc([C@H]([NH3+])c2nc[nH]n2)cc1 83746166 343623714 /nfs/dbraw/zinc/62/37/14/343623714.db2.gz UICJFVZQKPHESR-VIFPVBQESA-N 1 2 188.234 1.161 40 0 ADABLO Cc1ccc([C@@H]([NH3+])c2nnc[nH]2)cc1 83746167 343624136 /nfs/dbraw/zinc/62/41/36/343624136.db2.gz UICJFVZQKPHESR-SECBINFHSA-N 1 2 188.234 1.161 40 0 ADABLO Cc1ccc([C@@H]([NH3+])c2nc[nH]n2)cc1 83746167 343624138 /nfs/dbraw/zinc/62/41/38/343624138.db2.gz UICJFVZQKPHESR-SECBINFHSA-N 1 2 188.234 1.161 40 0 ADABLO Nc1cc(NCC(F)(F)F)[nH+]cn1 87808088 343665203 /nfs/dbraw/zinc/66/52/03/343665203.db2.gz DQWVMGHPSLJOLN-UHFFFAOYSA-N 1 2 192.144 1.033 40 0 ADABLO Cc1ccc(C(=O)C(C)C)c(N)[nH+]1 95097495 343681833 /nfs/dbraw/zinc/68/18/33/343681833.db2.gz UPHKXOVTCYISSD-UHFFFAOYSA-N 1 2 178.235 1.811 40 0 ADABLO CC(C)[C@@H]([NH3+])c1n[nH]c(C(C)(C)C)n1 95534777 343683779 /nfs/dbraw/zinc/68/37/79/343683779.db2.gz UQGTVKKVVXSURF-SSDOTTSWSA-N 1 2 196.298 1.758 40 0 ADABLO CC(C)[C@H]([NH3+])c1n[nH]c(C(C)(C)C)n1 95534776 343683917 /nfs/dbraw/zinc/68/39/17/343683917.db2.gz UQGTVKKVVXSURF-ZETCQYMHSA-N 1 2 196.298 1.758 40 0 ADABLO Cc1[nH+]ccc(CO)c1C 95760874 343687629 /nfs/dbraw/zinc/68/76/29/343687629.db2.gz NBNDAPGHKFZYIA-UHFFFAOYSA-N 1 2 137.182 1.191 40 0 ADABLO CC(F)(F)c1cc(N)cc[nH+]1 95933594 343691101 /nfs/dbraw/zinc/69/11/01/343691101.db2.gz RMOMZKCWZBUWCH-UHFFFAOYSA-N 1 2 158.151 1.776 40 0 ADABLO CCC(CC)(OC)[C@@H]1CCCN1[NH3+] 95931887 343691188 /nfs/dbraw/zinc/69/11/88/343691188.db2.gz ZGKOLJAEDXMVES-VIFPVBQESA-N 1 2 186.299 1.530 40 0 ADABLO Nc1cc[nH+]c2[nH]cc(F)c12 96320838 343696018 /nfs/dbraw/zinc/69/60/18/343696018.db2.gz WKALDBSJQWTLST-UHFFFAOYSA-N 1 2 151.144 1.284 40 0 in-vitro ADABLO CCn1cc2[nH+]cnc(N)c2c1 96524201 343698374 /nfs/dbraw/zinc/69/83/74/343698374.db2.gz XGBMUECAYNVBJS-UHFFFAOYSA-N 1 2 162.196 1.033 40 0 ADABLO Cc1cc[nH+]cc1N(C)C 98175569 343705596 /nfs/dbraw/zinc/70/55/96/343705596.db2.gz DIAFKJSAANOQRE-UHFFFAOYSA-N 1 2 136.198 1.456 40 0 ADABLO CCc1cc[nH+]c(N)c1Cl 98175460 343705614 /nfs/dbraw/zinc/70/56/14/343705614.db2.gz HEAGIMZQFQSQIW-UHFFFAOYSA-N 1 2 156.616 1.880 40 0 ADABLO Cc1cc(N)[nH+]c(C)c1Cl 98175458 343705671 /nfs/dbraw/zinc/70/56/71/343705671.db2.gz ZEHNOHOTNXBHNU-UHFFFAOYSA-N 1 2 156.616 1.934 40 0 ADABLO C[C@H]1[N@H+](C)C(C)(C)N(O)C1(C)C 100411168 343716447 /nfs/dbraw/zinc/71/64/47/343716447.db2.gz RXNHDACUAMQTRM-SSDOTTSWSA-N 1 2 171.264 1.483 40 0 ADABLO C[C@H]1[N@@H+](C)C(C)(C)N(O)C1(C)C 100411168 343716450 /nfs/dbraw/zinc/71/64/50/343716450.db2.gz RXNHDACUAMQTRM-SSDOTTSWSA-N 1 2 171.264 1.483 40 0 ADABLO COC(=[NH2+])CC(=O)C(C)(C)C 104185999 343729563 /nfs/dbraw/zinc/72/95/63/343729563.db2.gz YZJPZEOHCFTNNV-UHFFFAOYSA-N 1 2 157.213 1.615 40 0 ADABLO CCOC(=[NH2+])C1(O)CCCCC1 104360248 343730950 /nfs/dbraw/zinc/73/09/50/343730950.db2.gz GRIIHUXPAQNQRL-UHFFFAOYSA-N 1 2 171.240 1.695 40 0 ADABLO CCCCn1c[nH+]c(CO)c1 104400702 343731314 /nfs/dbraw/zinc/73/13/14/343731314.db2.gz HMWIRIRIPXAOLA-UHFFFAOYSA-N 1 2 154.213 1.176 40 0 ADABLO COc1ccc(-c2[nH]cc[nH+]2)cc1O 104397029 343731343 /nfs/dbraw/zinc/73/13/43/343731343.db2.gz PFNAKDGBCFZGGM-UHFFFAOYSA-N 1 2 190.202 1.791 40 0 ADABLO CC(C)Cn1c[nH+]c(CO)c1 104401359 343731553 /nfs/dbraw/zinc/73/15/53/343731553.db2.gz QGYUUZUDLGWMDY-UHFFFAOYSA-N 1 2 154.213 1.031 40 0 ADABLO C[C@H]1CCCC(C)(C)[C@H]1[NH2+]N 104557657 343732459 /nfs/dbraw/zinc/73/24/59/343732459.db2.gz VIIANFRUNPUDKC-YUMQZZPRSA-N 1 2 156.273 1.665 40 0 ADABLO C[C@H]1CCCC(C)(C)[C@@H]1[NH2+]N 104557649 343732490 /nfs/dbraw/zinc/73/24/90/343732490.db2.gz VIIANFRUNPUDKC-JGVFFNPUSA-N 1 2 156.273 1.665 40 0 ADABLO Nc1[nH+]cccc1C(F)F 104582596 343733430 /nfs/dbraw/zinc/73/34/30/343733430.db2.gz ANDIJFDISUBYSA-UHFFFAOYSA-N 1 2 144.124 1.601 40 0 ADABLO Cc1cn(C(C)C)c[nH+]1 113263230 343758134 /nfs/dbraw/zinc/75/81/34/343758134.db2.gz HXTKDDGTKRUJOQ-UHFFFAOYSA-N 1 2 124.187 1.772 40 0 ADABLO Nc1ccc(N2CC(F)(F)C2)[nH+]c1 115236721 343765861 /nfs/dbraw/zinc/76/58/61/343765861.db2.gz UOUBLCIJOQGMIB-UHFFFAOYSA-N 1 2 185.177 1.119 40 0 ADABLO Nc1cc(-c2ccc3[nH+]ccn3c2)[nH]n1 117341754 343772914 /nfs/dbraw/zinc/77/29/14/343772914.db2.gz MNURVUVSKDNJLG-UHFFFAOYSA-N 1 2 199.217 1.307 40 0 ADABLO Cc1cccc(C[NH+]2CCOCC2)n1 138095519 343988154 /nfs/dbraw/zinc/98/81/54/343988154.db2.gz XQNQGAHLSZENHO-UHFFFAOYSA-N 1 2 192.262 1.222 40 0 ADABLO Cc1[nH]c(C2CC2)c[nH+]1 143151834 344017291 /nfs/dbraw/zinc/01/72/91/344017291.db2.gz DQZUYCWTUHKARO-UHFFFAOYSA-N 1 2 122.171 1.596 40 0 ADABLO C/C=C/c1[nH+]ccn1C 144014125 344023354 /nfs/dbraw/zinc/02/33/54/344023354.db2.gz QGFHQRXEFNIJQB-ONEGZZNKSA-N 1 2 122.171 1.453 40 0 ADABLO c1[nH]c(C2CCC2)c[nH+]1 144196653 344025165 /nfs/dbraw/zinc/02/51/65/344025165.db2.gz GDSUGNGWROJMJM-UHFFFAOYSA-N 1 2 122.171 1.677 40 0 ADABLO c1[nH]cc(C2CCC2)[nH+]1 144196653 344025160 /nfs/dbraw/zinc/02/51/60/344025160.db2.gz GDSUGNGWROJMJM-UHFFFAOYSA-N 1 2 122.171 1.677 40 0 ADABLO FC1(F)CC[NH2+]CC1(F)F 145862285 344036466 /nfs/dbraw/zinc/03/64/66/344036466.db2.gz IMZJCMZEADLXAR-UHFFFAOYSA-N 1 2 157.110 1.250 40 0 ADABLO F[C@@H]1C[NH2+][C@H](c2nc(C3CC3)no2)C1 146566674 344041296 /nfs/dbraw/zinc/04/12/96/344041296.db2.gz HDPYFIFLCABTBR-BQBZGAKWSA-N 1 2 197.213 1.320 40 0 ADABLO Cc1cc(Cl)c[nH+]c1N(C)N 199546164 344361272 /nfs/dbraw/zinc/36/12/72/344361272.db2.gz PSRVBWXDQNMYGZ-UHFFFAOYSA-N 1 2 171.631 1.353 40 0 ADABLO Cc1ccc(C=O)c(NC2CC2)[nH+]1 217733048 344405455 /nfs/dbraw/zinc/40/54/55/344405455.db2.gz PXOQCBYDICUXAQ-UHFFFAOYSA-N 1 2 176.219 1.777 40 0 ADABLO Cc1ccc(C=O)c(N2CCCC2)[nH+]1 217733159 344405717 /nfs/dbraw/zinc/40/57/17/344405717.db2.gz NMKAIOMOGYZLQE-UHFFFAOYSA-N 1 2 190.246 1.803 40 0 ADABLO CCOC(=O)[C@H]1CCc2[nH+]ccn2C1 218368926 344411740 /nfs/dbraw/zinc/41/17/40/344411740.db2.gz BHVYZEWOHJAVDW-QMMMGPOBSA-N 1 2 194.234 1.009 40 0 ADABLO CCOC(=O)[C@@H]1CCc2[nH+]ccn2C1 218368851 344412029 /nfs/dbraw/zinc/41/20/29/344412029.db2.gz BHVYZEWOHJAVDW-MRVPVSSYSA-N 1 2 194.234 1.009 40 0 ADABLO COC(=O)c1c(C(C)C)cc[nH+]c1N 221141507 344438465 /nfs/dbraw/zinc/43/84/65/344438465.db2.gz XYTZCXRTUDGMEO-UHFFFAOYSA-N 1 2 194.234 1.574 40 0 ADABLO F[C@H]1C[NH2+][C@@H](c2nc(C3CC3)no2)C1 223029420 344456158 /nfs/dbraw/zinc/45/61/58/344456158.db2.gz HDPYFIFLCABTBR-RNFRBKRXSA-N 1 2 197.213 1.320 40 0 ADABLO F[C@H]1C[NH2+][C@H](c2nc(C3CC3)no2)C1 223029365 344456238 /nfs/dbraw/zinc/45/62/38/344456238.db2.gz HDPYFIFLCABTBR-RQJHMYQMSA-N 1 2 197.213 1.320 40 0 ADABLO CCn1c[nH+]c2ccc(N)cc21 223766900 344463305 /nfs/dbraw/zinc/46/33/05/344463305.db2.gz AXMVIVPVRKLFQT-UHFFFAOYSA-N 1 2 161.208 1.638 40 0 ADABLO Cc1[nH+]c(C(N)=S)c2ccccn12 225744675 344485778 /nfs/dbraw/zinc/48/57/78/344485778.db2.gz UUZLQJUOSKBCPH-UHFFFAOYSA-N 1 2 191.259 1.277 40 0 ADABLO CCn1cccc1C[NH+]1CCOCC1 226033247 344490768 /nfs/dbraw/zinc/49/07/68/344490768.db2.gz DQGPNUDPTPXIPY-UHFFFAOYSA-N 1 2 194.278 1.340 40 0 ADABLO CC(C)CCn1c[nH+]c(CO)c1 232640813 344686695 /nfs/dbraw/zinc/68/66/95/344686695.db2.gz IPBNZIDWLQCZSE-UHFFFAOYSA-N 1 2 168.240 1.422 40 0 ADABLO Cc1cc2c(C=O)[nH+]cnc2[nH]1 238498998 344809820 /nfs/dbraw/zinc/80/98/20/344809820.db2.gz SYPRUPHCTBUVFC-UHFFFAOYSA-N 1 2 161.164 1.079 40 0 ADABLO Cc1c[nH]c2nc[nH+]c(C=O)c12 238557984 344812995 /nfs/dbraw/zinc/81/29/95/344812995.db2.gz UIKFFTZMRWCVIG-UHFFFAOYSA-N 1 2 161.164 1.079 40 0 ADABLO C[N@@H+]1CCCC[C@H]1C(=O)C(F)(F)F 256051667 344938161 /nfs/dbraw/zinc/93/81/61/344938161.db2.gz KCAZQNFVAKZISE-LURJTMIESA-N 1 2 195.184 1.602 40 0 ADABLO C[N@H+]1CCCC[C@H]1C(=O)C(F)(F)F 256051667 344938164 /nfs/dbraw/zinc/93/81/64/344938164.db2.gz KCAZQNFVAKZISE-LURJTMIESA-N 1 2 195.184 1.602 40 0 ADABLO C[N@@H+]1CCCC[C@@H]1C(=O)C(F)(F)F 256051668 344938288 /nfs/dbraw/zinc/93/82/88/344938288.db2.gz KCAZQNFVAKZISE-ZCFIWIBFSA-N 1 2 195.184 1.602 40 0 ADABLO C[N@H+]1CCCC[C@@H]1C(=O)C(F)(F)F 256051668 344938290 /nfs/dbraw/zinc/93/82/90/344938290.db2.gz KCAZQNFVAKZISE-ZCFIWIBFSA-N 1 2 195.184 1.602 40 0 ADABLO Cc1nc(N)c(C(F)F)c[nH+]1 258504631 344944297 /nfs/dbraw/zinc/94/42/97/344944297.db2.gz LADJGRVOTJVZPE-UHFFFAOYSA-N 1 2 159.139 1.305 40 0 ADABLO CN(C)[PH](C)(N(C)C)[NH+](C)C 301054410 345035274 /nfs/dbraw/zinc/03/52/74/345035274.db2.gz HPHYCSQJORVOCT-UHFFFAOYSA-N 1 2 179.248 0.796 40 0 ADABLO Cc1nc(N(C)CC(F)F)cc[nH+]1 306571991 345449235 /nfs/dbraw/zinc/44/92/35/345449235.db2.gz OVCDZPHWXNBLCQ-UHFFFAOYSA-N 1 2 187.193 1.486 40 0 ADABLO Cc1cc(N(C)CC(F)F)nc[nH+]1 306698966 345554351 /nfs/dbraw/zinc/55/43/51/345554351.db2.gz DFPWAUKRMJQZAE-UHFFFAOYSA-N 1 2 187.193 1.486 40 0 ADABLO C[C@](O)(Cn1cc[nH+]c1)C(F)(F)F 307229111 345905893 /nfs/dbraw/zinc/90/58/93/345905893.db2.gz KUXOMLCCSYOJRW-LURJTMIESA-N 1 2 194.156 1.196 40 0 ADABLO C[C@H]1CC[N@H+](CCCO)CC1(F)F 307481620 346067018 /nfs/dbraw/zinc/06/70/18/346067018.db2.gz YEUKHCQCVOONGG-QMMMGPOBSA-N 1 2 193.237 1.346 40 0 ADABLO Cc1nc(N2CCC[C@H]2CF)cc[nH+]1 335928054 346428225 /nfs/dbraw/zinc/42/82/25/346428225.db2.gz LKLBYFUISFLTNG-VIFPVBQESA-N 1 2 195.241 1.723 40 0 ADABLO Cc1nc(N2CCC[C@@H]2CF)cc[nH+]1 335928053 346428332 /nfs/dbraw/zinc/42/83/32/346428332.db2.gz LKLBYFUISFLTNG-SECBINFHSA-N 1 2 195.241 1.723 40 0 ADABLO Cc1nc(C)c(F)c(-n2cc[nH+]c2)n1 335974015 346430943 /nfs/dbraw/zinc/43/09/43/346430943.db2.gz JTQASOZFAZOLRQ-UHFFFAOYSA-N 1 2 192.197 1.418 40 0 ADABLO C[C@]1(F)CCC[N@H+](Cc2cc[nH]n2)C1 336214523 346445355 /nfs/dbraw/zinc/44/53/55/346445355.db2.gz ZFZOGPMVJHOBEE-JTQLQIEISA-N 1 2 197.257 1.734 40 0 ADABLO C[C@]1(F)CCC[N@@H+](Cc2cc[nH]n2)C1 336214523 346445359 /nfs/dbraw/zinc/44/53/59/346445359.db2.gz ZFZOGPMVJHOBEE-JTQLQIEISA-N 1 2 197.257 1.734 40 0 ADABLO C[C@@]1(F)CCC[N@H+](Cc2cc[nH]n2)C1 336214524 346445389 /nfs/dbraw/zinc/44/53/89/346445389.db2.gz ZFZOGPMVJHOBEE-SNVBAGLBSA-N 1 2 197.257 1.734 40 0 ADABLO C[C@@]1(F)CCC[N@@H+](Cc2cc[nH]n2)C1 336214524 346445391 /nfs/dbraw/zinc/44/53/91/346445391.db2.gz ZFZOGPMVJHOBEE-SNVBAGLBSA-N 1 2 197.257 1.734 40 0 ADABLO CC(C)c1noc([C@H]2C[C@H](F)C[NH2+]2)n1 409422432 346678912 /nfs/dbraw/zinc/67/89/12/346678912.db2.gz FBCVTZDXDPZBJB-NKWVEPMBSA-N 1 2 199.229 1.566 40 0 ADABLO CC(C)c1noc([C@H]2C[C@@H](F)C[NH2+]2)n1 409422433 346678947 /nfs/dbraw/zinc/67/89/47/346678947.db2.gz FBCVTZDXDPZBJB-RNFRBKRXSA-N 1 2 199.229 1.566 40 0 ADABLO CC(C)c1noc([C@@H]2C[C@@H](F)C[NH2+]2)n1 409422435 346679530 /nfs/dbraw/zinc/67/95/30/346679530.db2.gz FBCVTZDXDPZBJB-RQJHMYQMSA-N 1 2 199.229 1.566 40 0 ADABLO CCC1(C)C[NH+](Cc2nc(C)c[nH]2)C1 628308176 347314987 /nfs/dbraw/zinc/31/49/87/347314987.db2.gz ZDCRKAOZTCFTQE-UHFFFAOYSA-N 1 2 193.294 1.950 40 0 ADABLO c1ccn(CCCn2cc[nH+]c2)c1 159422 351272705 /nfs/dbraw/zinc/27/27/05/351272705.db2.gz BSEHDEPUPQIVOL-UHFFFAOYSA-N 1 2 175.235 1.775 40 0 ADABLO CCOc1ccc(-n2cc[nH+]c2)nn1 1446106 351285608 /nfs/dbraw/zinc/28/56/08/351285608.db2.gz WETPRLASFTWDCT-UHFFFAOYSA-N 1 2 190.206 1.061 40 0 ADABLO C[C@@H]1[NH2+][C@H]1c1ccccc1 1667853 351292219 /nfs/dbraw/zinc/29/22/19/351292219.db2.gz NWAQGFVFBBSDAV-IONNQARKSA-N 1 2 133.194 1.719 40 0 ADABLO C[C@@H]1[NH2+][C@@H]1c1ccccc1 1667851 351292402 /nfs/dbraw/zinc/29/24/02/351292402.db2.gz NWAQGFVFBBSDAV-CBAPKCEASA-N 1 2 133.194 1.719 40 0 ADABLO c1ccc2c(C[NH+]3CC3)c[nH]c2c1 1667831 351292531 /nfs/dbraw/zinc/29/25/31/351292531.db2.gz XVUJCJGZPYNHDZ-UHFFFAOYSA-N 1 2 172.231 1.984 40 0 ADABLO C[C@@H]1[NH+]=C1c1ccccc1 1743833 351298909 /nfs/dbraw/zinc/29/89/09/351298909.db2.gz HFRHVYMYCPLHQU-ZETCQYMHSA-N 1 2 131.178 1.878 40 0 ADABLO C[C@@H]1N[C@@]1(c1ccccc1)n1cc[nH+]c1 1765124 351299361 /nfs/dbraw/zinc/29/93/61/351299361.db2.gz ZTBSCQQQLDPDAL-CMPLNLGQSA-N 1 2 199.257 1.576 40 0 ADABLO C[C@@H]1N[C@]1(c1ccccc1)n1cc[nH+]c1 1765130 351299488 /nfs/dbraw/zinc/29/94/88/351299488.db2.gz ZTBSCQQQLDPDAL-JQWIXIFHSA-N 1 2 199.257 1.576 40 0 ADABLO CCOc1cc[nH+]cc1 5114909 351338593 /nfs/dbraw/zinc/33/85/93/351338593.db2.gz YHTUIJUPUWSDQA-UHFFFAOYSA-N 1 2 123.155 1.480 40 0 ADABLO C[n+]1cc(O)cc(-c2ccccc2)c1 5377859 351342668 /nfs/dbraw/zinc/34/26/68/351342668.db2.gz ZLROWTIVIOSTGX-UHFFFAOYSA-O 1 2 186.234 1.884 40 0 ADABLO CC(C)C(=O)NCCCn1cc[nH+]c1 5384009 351343860 /nfs/dbraw/zinc/34/38/60/351343860.db2.gz QSRYMCKGSQFWIX-UHFFFAOYSA-N 1 2 195.266 1.045 40 0 ADABLO S=c1[nH]cc2c[nH+]ccn12 5647553 351346382 /nfs/dbraw/zinc/34/63/82/351346382.db2.gz ZXRJNTNPTZJIIA-UHFFFAOYSA-N 1 2 151.194 1.392 40 0 ADABLO OCc1cc[nH+]c(N2CCCC2)c1 12370424 351364151 /nfs/dbraw/zinc/36/41/51/351364151.db2.gz AGJOWKGAYXTDCC-UHFFFAOYSA-N 1 2 178.235 1.174 40 0 ADABLO OCc1ccccc1Cn1cc[nH+]c1 13281819 351367912 /nfs/dbraw/zinc/36/79/12/351367912.db2.gz MSGRFTWVCIQWOI-UHFFFAOYSA-N 1 2 188.230 1.424 40 0 ADABLO c1cc2cc3c(cc2c[nH+]1)OCO3 14591296 351375043 /nfs/dbraw/zinc/37/50/43/351375043.db2.gz DWFDGERFICTFQW-UHFFFAOYSA-N 1 2 173.171 1.964 40 0 ADABLO c1[nH]cc(-c2ccc3c(c2)OCO3)[nH+]1 15021467 351377522 /nfs/dbraw/zinc/37/75/22/351377522.db2.gz LTACKSBIELGDGS-UHFFFAOYSA-N 1 2 188.186 1.805 40 0 ADABLO c1ccc(NC2CC2)[nH+]c1 18857975 351386659 /nfs/dbraw/zinc/38/66/59/351386659.db2.gz ZEDYAPALEKLSFI-UHFFFAOYSA-N 1 2 134.182 1.656 40 0 ADABLO CC[C@@H](C)N[NH2+][C@H](C)CC 19167456 351387484 /nfs/dbraw/zinc/38/74/84/351387484.db2.gz GTTATNIRHPAPPY-HTQZYQBOSA-N 1 2 144.262 1.678 40 0 ADABLO CC(C)CN[NH2+]CC(C)C 19167487 351387897 /nfs/dbraw/zinc/38/78/97/351387897.db2.gz GHXZZOARPRFXEH-UHFFFAOYSA-N 1 2 144.262 1.393 40 0 ADABLO CC1=C[C@@H]2C(=[NH+]1)C=Cc1nonc12 20458684 351406185 /nfs/dbraw/zinc/40/61/85/351406185.db2.gz OUJSOITXJWKXMR-ZCFIWIBFSA-N 1 2 173.175 1.538 40 0 ADABLO CC1=C[C@H]2C(=[NH+]1)C=Cc1nonc12 20458686 351406344 /nfs/dbraw/zinc/40/63/44/351406344.db2.gz OUJSOITXJWKXMR-LURJTMIESA-N 1 2 173.175 1.538 40 0 ADABLO CNc1cc([NH3+])ccc1O 21302921 351407793 /nfs/dbraw/zinc/40/77/93/351407793.db2.gz IYVPZVKVZMKTDX-UHFFFAOYSA-N 1 2 138.170 1.016 40 0 ADABLO c1ccc(NC2=[NH+]CCOC2)cc1 27525550 351420852 /nfs/dbraw/zinc/42/08/52/351420852.db2.gz HIWOBQGNLWOYBB-UHFFFAOYSA-N 1 2 176.219 1.527 40 0 ADABLO CCOc1ccc2[nH]c[nH+]c2c1 27999485 351421143 /nfs/dbraw/zinc/42/11/43/351421143.db2.gz SANFZVXZFRQJOL-UHFFFAOYSA-N 1 2 162.192 1.962 40 0 ADABLO CCO[C@@H]1OC[N@H+](C)CC1(C)C 31719284 351423338 /nfs/dbraw/zinc/42/33/38/351423338.db2.gz AHAPNEWMOITRMZ-MRVPVSSYSA-N 1 2 173.256 1.295 40 0 ADABLO CCO[C@@H]1OC[N@@H+](C)CC1(C)C 31719284 351423342 /nfs/dbraw/zinc/42/33/42/351423342.db2.gz AHAPNEWMOITRMZ-MRVPVSSYSA-N 1 2 173.256 1.295 40 0 ADABLO CCO[C@H]1OC[N@H+](C)CC1(C)C 31719285 351423495 /nfs/dbraw/zinc/42/34/95/351423495.db2.gz AHAPNEWMOITRMZ-QMMMGPOBSA-N 1 2 173.256 1.295 40 0 ADABLO CCO[C@H]1OC[N@@H+](C)CC1(C)C 31719285 351423498 /nfs/dbraw/zinc/42/34/98/351423498.db2.gz AHAPNEWMOITRMZ-QMMMGPOBSA-N 1 2 173.256 1.295 40 0 ADABLO CCOc1cccc2[nH+]ccn12 33807741 351432635 /nfs/dbraw/zinc/43/26/35/351432635.db2.gz LADIXRDXGKYGRX-UHFFFAOYSA-N 1 2 162.192 1.733 40 0 in-vitro ADABLO OC1C[NH+](Cc2ccc(F)cc2)C1 34161148 351435651 /nfs/dbraw/zinc/43/56/51/351435651.db2.gz JKNYOFXNAYHDJV-UHFFFAOYSA-N 1 2 181.210 1.002 40 0 in-vitro ADABLO CCOc1cc[nH+]c(CO)c1C 34448888 351440688 /nfs/dbraw/zinc/44/06/88/351440688.db2.gz OTRAOUWYLVTABO-UHFFFAOYSA-N 1 2 167.208 1.281 40 0 ADABLO c1cn(C2CCCC2)c[nH+]1 34742327 351444443 /nfs/dbraw/zinc/44/44/43/351444443.db2.gz MRXUDQKHRDLLHV-UHFFFAOYSA-N 1 2 136.198 1.998 40 0 ADABLO Oc1ccccc1-c1c[nH]c[nH+]1 38476029 351481126 /nfs/dbraw/zinc/48/11/26/351481126.db2.gz BYAAMOMNSVKNMA-UHFFFAOYSA-N 1 2 160.176 1.782 40 0 in-vivo ADABLO c1ccc(NCc2cc[nH]n2)[nH+]c1 41016100 351512890 /nfs/dbraw/zinc/51/28/90/351512890.db2.gz YKIOOBWLCZDNRC-UHFFFAOYSA-N 1 2 174.207 1.417 40 0 ADABLO CC(C)COc1cc(N)cc[nH+]1 43569456 351532338 /nfs/dbraw/zinc/53/23/38/351532338.db2.gz WMOSTCCXXDXSFQ-UHFFFAOYSA-N 1 2 166.224 1.699 40 0 ADABLO O[C@@H]1CCC[N@H+](Cc2cscn2)C1 49773594 351549878 /nfs/dbraw/zinc/54/98/78/351549878.db2.gz JAGMMAVYXIPWGB-SECBINFHSA-N 1 2 198.291 1.100 40 0 ADABLO O[C@@H]1CCC[N@@H+](Cc2cscn2)C1 49773594 351549880 /nfs/dbraw/zinc/54/98/80/351549880.db2.gz JAGMMAVYXIPWGB-SECBINFHSA-N 1 2 198.291 1.100 40 0 ADABLO CCn1cc(NCc2[nH]cc[nH+]2)cn1 49714852 351550169 /nfs/dbraw/zinc/55/01/69/351550169.db2.gz JWKIKSHSNZHDHO-UHFFFAOYSA-N 1 2 191.238 1.238 40 0 ADABLO O[C@H]1CCC[N@H+](Cc2cscn2)C1 49773592 351550320 /nfs/dbraw/zinc/55/03/20/351550320.db2.gz JAGMMAVYXIPWGB-VIFPVBQESA-N 1 2 198.291 1.100 40 0 ADABLO O[C@H]1CCC[N@@H+](Cc2cscn2)C1 49773592 351550324 /nfs/dbraw/zinc/55/03/24/351550324.db2.gz JAGMMAVYXIPWGB-VIFPVBQESA-N 1 2 198.291 1.100 40 0 ADABLO CC[C@@H](C)c1nc(N)cc[nH+]1 51690805 351559330 /nfs/dbraw/zinc/55/93/30/351559330.db2.gz JPJGUHDGTDLKPA-ZCFIWIBFSA-N 1 2 151.213 1.572 40 0 ADABLO COC(=O)Cc1cc(C)[nH+]c(C)c1 57354320 351578789 /nfs/dbraw/zinc/57/87/89/351578789.db2.gz DNMZGHVCTXHAAI-UHFFFAOYSA-N 1 2 179.219 1.414 40 0 ADABLO O=c1ccc(C2=[NH+]CCCC2)c[nH]1 72212267 351616797 /nfs/dbraw/zinc/61/67/97/351616797.db2.gz IIDSDVKDZSZONH-UHFFFAOYSA-N 1 2 176.219 1.348 40 0 ADABLO C[C@@H](O)c1ccc(NC2CC2)[nH+]c1 72225697 351617520 /nfs/dbraw/zinc/61/75/20/351617520.db2.gz QKUKDZPZUIBDGF-SSDOTTSWSA-N 1 2 178.235 1.709 40 0 ADABLO OCc1ccc(NC2CC2)[nH+]c1 72225692 351617577 /nfs/dbraw/zinc/61/75/77/351617577.db2.gz KMNCGWIUIZOSDT-UHFFFAOYSA-N 1 2 164.208 1.148 40 0 ADABLO C[C@@H](O)c1ccc(N2CCCC2)[nH+]c1 72225429 351617803 /nfs/dbraw/zinc/61/78/03/351617803.db2.gz FXSXASZUVJEJEK-SECBINFHSA-N 1 2 192.262 1.735 40 0 ADABLO OCCc1ccc(N2CCCC2)[nH+]c1 72225442 351617847 /nfs/dbraw/zinc/61/78/47/351617847.db2.gz ZSKJNIVRXLQRHR-UHFFFAOYSA-N 1 2 192.262 1.217 40 0 ADABLO C[C@@H](O)c1ccc(N(C)C)[nH+]c1 72225142 351617881 /nfs/dbraw/zinc/61/78/81/351617881.db2.gz NXWBJDWQWJGXCL-SSDOTTSWSA-N 1 2 166.224 1.201 40 0 ADABLO CCOc1ccc2[nH+]cn(C)c2c1 73634245 351619942 /nfs/dbraw/zinc/61/99/42/351619942.db2.gz VFQDCBULOGSABF-UHFFFAOYSA-N 1 2 176.219 1.972 40 0 ADABLO C[C@@H]1C[N@H+](Cc2ccccc2)CC1=O 74942297 351624399 /nfs/dbraw/zinc/62/43/99/351624399.db2.gz NSXHIJHCRCPVAS-SNVBAGLBSA-N 1 2 189.258 1.707 40 0 in-vitro ADABLO C[C@@H]1C[N@@H+](Cc2ccccc2)CC1=O 74942297 351624401 /nfs/dbraw/zinc/62/44/01/351624401.db2.gz NSXHIJHCRCPVAS-SNVBAGLBSA-N 1 2 189.258 1.707 40 0 in-vitro ADABLO C[C@@H](c1nccs1)[N@H+](C)CCO 79436076 351630017 /nfs/dbraw/zinc/63/00/17/351630017.db2.gz WFPRGNNCRPALMV-ZETCQYMHSA-N 1 2 186.280 1.128 40 0 ADABLO C[C@@H](c1nccs1)[N@@H+](C)CCO 79436076 351630020 /nfs/dbraw/zinc/63/00/20/351630020.db2.gz WFPRGNNCRPALMV-ZETCQYMHSA-N 1 2 186.280 1.128 40 0 ADABLO OCCCCc1[nH]c2ccccc2[nH+]1 82027549 351634049 /nfs/dbraw/zinc/63/40/49/351634049.db2.gz WNWSYLRIXYUXAA-UHFFFAOYSA-N 1 2 190.246 1.878 40 0 ADABLO c1cn2ccc(-c3c[nH]nn3)cc2[nH+]1 89201416 351663384 /nfs/dbraw/zinc/66/33/84/351663384.db2.gz ULYQOYHHRZMSGK-UHFFFAOYSA-N 1 2 185.190 1.119 40 0 in-vitro ADABLO c1cn([C@@H]2CCCCO2)c[nH+]1 90413253 351664895 /nfs/dbraw/zinc/66/48/95/351664895.db2.gz LHAZJODSQOTFJH-QMMMGPOBSA-N 1 2 152.197 1.582 40 0 ADABLO c1cn([C@H]2CCCCO2)c[nH+]1 90413254 351665078 /nfs/dbraw/zinc/66/50/78/351665078.db2.gz LHAZJODSQOTFJH-MRVPVSSYSA-N 1 2 152.197 1.582 40 0 ADABLO COC(=[NH2+])c1cccc(C(=O)OC)c1 95757679 351673853 /nfs/dbraw/zinc/67/38/53/351673853.db2.gz MPPHYBHPTQQMCJ-UHFFFAOYSA-N 1 2 193.202 1.445 40 0 ADABLO C[C@@H]1CCc2[nH+]cc(O)cc2C1 96510556 351681820 /nfs/dbraw/zinc/68/18/20/351681820.db2.gz PHWQVAUZZXDWBU-SSDOTTSWSA-N 1 2 163.220 1.912 40 0 ADABLO C[C@@H]1[N@H+](C)C(C)(C)N(O)C1(C)C 100411170 351696178 /nfs/dbraw/zinc/69/61/78/351696178.db2.gz RXNHDACUAMQTRM-ZETCQYMHSA-N 1 2 171.264 1.483 40 0 ADABLO C[C@@H]1[N@@H+](C)C(C)(C)N(O)C1(C)C 100411170 351696179 /nfs/dbraw/zinc/69/61/79/351696179.db2.gz RXNHDACUAMQTRM-ZETCQYMHSA-N 1 2 171.264 1.483 40 0 ADABLO C#[N+]c1ccc(O)cn1 100513230 351699320 /nfs/dbraw/zinc/69/93/20/351699320.db2.gz KMYRUUSIOTYIQM-UHFFFAOYSA-N 1 2 120.111 1.338 40 0 ADABLO C[C@@H]1CCCC(C)(C)[C@@H]1[NH2+]N 104557645 351713656 /nfs/dbraw/zinc/71/36/56/351713656.db2.gz VIIANFRUNPUDKC-HTQZYQBOSA-N 1 2 156.273 1.665 40 0 ADABLO C[C@@H]1CCCC(C)(C)[C@H]1[NH2+]N 104557653 351713859 /nfs/dbraw/zinc/71/38/59/351713859.db2.gz VIIANFRUNPUDKC-SFYZADRCSA-N 1 2 156.273 1.665 40 0 ADABLO Cc1cc[nH+]c(C2CC2)c1N 104597672 351714994 /nfs/dbraw/zinc/71/49/94/351714994.db2.gz FPOJNUYJSGGCOB-UHFFFAOYSA-N 1 2 148.209 1.850 40 0 ADABLO Cc1[nH+]cc(C=O)c(C)c1C 107157362 351717936 /nfs/dbraw/zinc/71/79/36/351717936.db2.gz SXPNQTCETSANCR-UHFFFAOYSA-N 1 2 149.193 1.819 40 0 ADABLO Cc1c[nH+]c(C2CC2)c(N)c1 107455110 351720052 /nfs/dbraw/zinc/72/00/52/351720052.db2.gz TVHKXVXFZYYCDQ-UHFFFAOYSA-N 1 2 148.209 1.850 40 0 ADABLO COC(=[NH2+])c1ccccc1C(=O)OC 197075121 351777525 /nfs/dbraw/zinc/77/75/25/351777525.db2.gz DJHWYUAXUPVECM-UHFFFAOYSA-N 1 2 193.202 1.445 40 0 ADABLO Sc1[nH+]cn2ccccc12 225744450 351798757 /nfs/dbraw/zinc/79/87/57/351798757.db2.gz XQOBQLMCYIOWCM-UHFFFAOYSA-N 1 2 150.206 1.623 40 0 ADABLO CC(C)CNc1cc[nH+]nc1 225734546 351798929 /nfs/dbraw/zinc/79/89/29/351798929.db2.gz FCQUIKYNWBUCIT-UHFFFAOYSA-N 1 2 151.213 1.545 40 0 ADABLO OCC[C@@H](n1cc[nH+]c1)C(F)(F)F 225805914 351800524 /nfs/dbraw/zinc/80/05/24/351800524.db2.gz CPCYXZFYDYMWTF-ZCFIWIBFSA-N 1 2 194.156 1.369 40 0 ADABLO OCC[C@H](n1cc[nH+]c1)C(F)(F)F 225805934 351800789 /nfs/dbraw/zinc/80/07/89/351800789.db2.gz CPCYXZFYDYMWTF-LURJTMIESA-N 1 2 194.156 1.369 40 0 ADABLO Clc1[nH+][nH]cc2nncc1-2 259396483 351873367 /nfs/dbraw/zinc/87/33/67/351873367.db2.gz ICHLCQVUXKERHD-UHFFFAOYSA-N 1 2 154.560 1.006 40 0 ADABLO C[C@@](O)(Cn1cc[nH+]c1)C(F)(F)F 307229112 351997314 /nfs/dbraw/zinc/99/73/14/351997314.db2.gz KUXOMLCCSYOJRW-ZCFIWIBFSA-N 1 2 194.156 1.196 40 0 ADABLO C[C@@H]1CC[N@H+](CCCO)CC1(F)F 307481619 352015896 /nfs/dbraw/zinc/01/58/96/352015896.db2.gz YEUKHCQCVOONGG-MRVPVSSYSA-N 1 2 193.237 1.346 40 0 ADABLO C[C@@H]1CC[N@@H+](CCCO)CC1(F)F 307481619 352015898 /nfs/dbraw/zinc/01/58/98/352015898.db2.gz YEUKHCQCVOONGG-MRVPVSSYSA-N 1 2 193.237 1.346 40 0 ADABLO Cc1[nH+]c[nH]c1C(F)F 575629374 352869038 /nfs/dbraw/zinc/86/90/38/352869038.db2.gz TTYKEUQCIDDABB-UHFFFAOYSA-N 1 2 132.113 1.656 40 0 ADABLO c1ccc2c(c1)CC[C@@H]1[NH2+][C@H]21 1698253 371615518 /nfs/dbraw/zinc/61/55/18/371615518.db2.gz STIAGRVYHJJMCC-VHSXEESVSA-N 1 2 145.205 1.646 40 0 ADABLO c1ccc2c(c1)CC[C@H]1[NH2+][C@@H]21 1698252 371615547 /nfs/dbraw/zinc/61/55/47/371615547.db2.gz STIAGRVYHJJMCC-ZJUUUORDSA-N 1 2 145.205 1.646 40 0 ADABLO Cc1cc(N2CCCC2)nc[nH+]1 203724579 371704956 /nfs/dbraw/zinc/70/49/56/371704956.db2.gz PGXRGFCCKRUMPJ-UHFFFAOYSA-N 1 2 163.224 1.385 40 0 ADABLO N[NH2+][C@@H]1CCC[C@@H]2CCCC[C@@H]21 227648960 371720961 /nfs/dbraw/zinc/72/09/61/371720961.db2.gz GCWMLZWTKASKLY-LPEHRKFASA-N 1 2 168.284 1.809 40 0 ADABLO N[NH2+][C@@H]1CCC[C@H]2CCCC[C@@H]21 227648971 371721188 /nfs/dbraw/zinc/72/11/88/371721188.db2.gz GCWMLZWTKASKLY-KXUCPTDWSA-N 1 2 168.284 1.809 40 0 ADABLO C[C@@H]1C[N@@H+]1[C@@H]1c2ccccc2C[C@@H]1O 4896534 375288501 /nfs/dbraw/zinc/28/85/01/375288501.db2.gz VXEQYVZRKVWBSE-ZBYSMGLXSA-N 1 2 189.258 1.349 40 0 ADABLO C[C@@H]1C[N@H+]1[C@@H]1c2ccccc2C[C@@H]1O 4896534 375288511 /nfs/dbraw/zinc/28/85/11/375288511.db2.gz VXEQYVZRKVWBSE-ZBYSMGLXSA-N 1 2 189.258 1.349 40 0 ADABLO Cc1nc(Cn2cc[nH+]c2)cs1 70162508 375321122 /nfs/dbraw/zinc/32/11/22/375321122.db2.gz QBKNIGZKGKOPNX-UHFFFAOYSA-N 1 2 179.248 1.696 40 0 ADABLO OC1(Cn2cc[nH+]c2)CCCC1 83588148 375379040 /nfs/dbraw/zinc/37/90/40/375379040.db2.gz PLYHOMPUVNNHPX-UHFFFAOYSA-N 1 2 166.224 1.188 40 0 ADABLO CN1CCC[N@@H+](C)C1c1ccccc1 19319673 409315107 /nfs/dbraw/zinc/31/51/07/409315107.db2.gz WFRXDHZBBJDRIU-UHFFFAOYSA-N 1 2 190.290 1.953 40 0 ADABLO CN1CCC[N@H+](C)C1c1ccccc1 19319673 409315104 /nfs/dbraw/zinc/31/51/04/409315104.db2.gz WFRXDHZBBJDRIU-UHFFFAOYSA-N 1 2 190.290 1.953 40 0 ADABLO CN1CC[N@H+](C)C12C=CC=CC21CC1 19319218 409315144 /nfs/dbraw/zinc/31/51/44/409315144.db2.gz YYDLVJFPPLSBJN-UHFFFAOYSA-N 1 2 190.290 1.466 40 0 ADABLO CN1CC[N@@H+](C)C12C=CC=CC21CC1 19319218 409315148 /nfs/dbraw/zinc/31/51/48/409315148.db2.gz YYDLVJFPPLSBJN-UHFFFAOYSA-N 1 2 190.290 1.466 40 0 ADABLO OC1(Cn2cc[nH+]c2)CCSCC1 656691156 409447612 /nfs/dbraw/zinc/44/76/12/409447612.db2.gz DDIQORGTGJQLAM-UHFFFAOYSA-N 1 2 198.291 1.141 40 0 ADABLO CCCn1c[nH+]cc1-c1cc(N)n[nH]1 575410809 410052316 /nfs/dbraw/zinc/05/23/16/410052316.db2.gz JUKRDHOYJWYQTL-UHFFFAOYSA-N 1 2 191.238 1.265 40 0 ADABLO Cc1c(-c2c[nH+]cn2C)cnn1C 649444467 410201640 /nfs/dbraw/zinc/20/16/40/410201640.db2.gz VUUFWDLXHYSQPR-UHFFFAOYSA-N 1 2 176.223 1.129 40 0 ADABLO [NH3+]C1(OC=O)CCCCCC1 79039931 573937841 /nfs/dbraw/zinc/93/78/41/573937841.db2.gz SPZHUPXBEPZHJA-UHFFFAOYSA-N 1 2 157.213 1.169 40 0 ADABLO C=C[N@H+]1C(=N)N(C)c2ccccc21 4439455 519318081 /nfs/dbraw/zinc/31/80/81/519318081.db2.gz GKXYXBUOLMNYGF-UHFFFAOYSA-N 1 2 173.219 1.560 40 0 ADABLO C=C[N@@H+]1C(=N)N(C)c2ccccc21 4439455 519318087 /nfs/dbraw/zinc/31/80/87/519318087.db2.gz GKXYXBUOLMNYGF-UHFFFAOYSA-N 1 2 173.219 1.560 40 0 ADABLO C=Cc1ccc(N2CCOCC2)[nH+]c1 72225499 519318687 /nfs/dbraw/zinc/31/86/87/519318687.db2.gz VYVUDTITJCQTJN-UHFFFAOYSA-N 1 2 190.246 1.561 40 0 ADABLO CCOC(=[NH2+])c1cc(O)cc(O)c1 228920946 520391769 /nfs/dbraw/zinc/39/17/69/520391769.db2.gz RPXKRUQCRQHUGR-UHFFFAOYSA-N 1 2 181.191 1.460 40 0 ADABLO CCOC(=[NH2+])CC(OC)OC 228972884 520392848 /nfs/dbraw/zinc/39/28/48/520392848.db2.gz DLAULUPCFDAGAF-UHFFFAOYSA-N 1 2 161.201 1.009 40 0 ADABLO CN(N)c1[nH+]cccc1Cl 88189813 523620321 /nfs/dbraw/zinc/62/03/21/523620321.db2.gz NXTKSSOUIJVGIM-UHFFFAOYSA-N 1 2 157.604 1.045 40 0 ADABLO CCc1cc(CCO)cc[nH+]1 89228925 523788644 /nfs/dbraw/zinc/78/86/44/523788644.db2.gz YPVNWCZDOZEFGR-UHFFFAOYSA-N 1 2 151.209 1.179 40 0 ADABLO Cc1cc(CO)c(C)c[nH+]1 81914904 524795334 /nfs/dbraw/zinc/79/53/34/524795334.db2.gz FUBNBTOWYIKQFX-UHFFFAOYSA-N 1 2 137.182 1.191 40 0 ADABLO Cc1cc(N2CCC=C(F)C2)nc[nH+]1 336028756 525060011 /nfs/dbraw/zinc/06/00/11/525060011.db2.gz HRIXAKAEKASDHF-UHFFFAOYSA-N 1 2 193.225 1.849 40 0 ADABLO Cc1cc(N2CCC[C@@H](F)C2)nc[nH+]1 336571392 525066806 /nfs/dbraw/zinc/06/68/06/525066806.db2.gz VTGBCABWDINGTR-SECBINFHSA-N 1 2 195.241 1.723 40 0 ADABLO Cc1cc(N2CCC[C@H](F)C2)nc[nH+]1 336571393 525070967 /nfs/dbraw/zinc/07/09/67/525070967.db2.gz VTGBCABWDINGTR-VIFPVBQESA-N 1 2 195.241 1.723 40 0 ADABLO Cc1cc(N2CCSCC2)nc[nH+]1 307096102 525087606 /nfs/dbraw/zinc/08/76/06/525087606.db2.gz CQOKFZAJPFJMRO-UHFFFAOYSA-N 1 2 195.291 1.338 40 0 ADABLO FC[C@@H]1CN(c2cccc[nH+]2)CCO1 334580712 526287614 /nfs/dbraw/zinc/28/76/14/526287614.db2.gz ARXSAUIJIUCOQU-SECBINFHSA-N 1 2 196.225 1.256 40 0 ADABLO FC[C@H]1CN(c2cccc[nH+]2)CCO1 334580713 526287710 /nfs/dbraw/zinc/28/77/10/526287710.db2.gz ARXSAUIJIUCOQU-VIFPVBQESA-N 1 2 196.225 1.256 40 0 ADABLO N[NH2+][C@@H]1CCC[C@@H]2CCCC[C@H]21 228964704 527270143 /nfs/dbraw/zinc/27/01/43/527270143.db2.gz GCWMLZWTKASKLY-IVZWLZJFSA-N 1 2 168.284 1.809 40 0 ADABLO N[NH2+][C@@H]1CCC[C@H]2CCCC[C@H]21 228964719 527270443 /nfs/dbraw/zinc/27/04/43/527270443.db2.gz GCWMLZWTKASKLY-OPRDCNLKSA-N 1 2 168.284 1.809 40 0 ADABLO Cc1nc(N2CCC[C@@H](F)C2)cc[nH+]1 336571317 527343507 /nfs/dbraw/zinc/34/35/07/527343507.db2.gz CXWXAPVRXVWZJH-SECBINFHSA-N 1 2 195.241 1.723 40 0 ADABLO Cc1nc(N2CCC[C@H](F)C2)cc[nH+]1 336571318 527345640 /nfs/dbraw/zinc/34/56/40/527345640.db2.gz CXWXAPVRXVWZJH-VIFPVBQESA-N 1 2 195.241 1.723 40 0 ADABLO Cc1nc(N2CCSCC2)cc[nH+]1 306252484 527347672 /nfs/dbraw/zinc/34/76/72/527347672.db2.gz MKVLGCXRFSFMDL-UHFFFAOYSA-N 1 2 195.291 1.338 40 0 ADABLO Nc1ccc2c(c1)C1CC[NH+]2CC1 71869701 527506103 /nfs/dbraw/zinc/50/61/03/527506103.db2.gz ZCABPFSEWFEWQP-UHFFFAOYSA-N 1 2 174.247 1.966 40 0 ADABLO Nc1ccc2cc(C=O)ccc2[nH+]1 88189391 527509438 /nfs/dbraw/zinc/50/94/38/527509438.db2.gz IVVFLCGWKIQBLO-UHFFFAOYSA-N 1 2 172.187 1.630 40 0 ADABLO