smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CCCc2cc(N)ccc21 19779399 536396664 /nfs/dbraw/zinc/39/66/64/536396664.db2.gz JACWZQMCSAIZBF-UHFFFAOYSA-N 1 2 162.236 1.651 50 0 in-vitro ADAALO C[N@H+]1CCCc2cc(N)ccc21 19779399 536396668 /nfs/dbraw/zinc/39/66/68/536396668.db2.gz JACWZQMCSAIZBF-UHFFFAOYSA-N 1 2 162.236 1.651 50 0 in-vitro ADAALO Cn1cc[nH+]c1-c1cccc(C=O)c1 20441321 537785194 /nfs/dbraw/zinc/78/51/94/537785194.db2.gz LZJUIECDGLGQHY-UHFFFAOYSA-N 1 2 186.214 1.900 50 0 ADAALO c1cc2c(c[nH+]1)NCCCC2 23670847 537789911 /nfs/dbraw/zinc/78/99/11/537789911.db2.gz TYJHCZCXURUMBM-UHFFFAOYSA-N 1 2 148.209 1.830 50 0 ADAALO C[NH2+]C1(C(=O)OC(C)(C)C)CC1 685947966 537821942 /nfs/dbraw/zinc/82/19/42/537821942.db2.gz VCLVMLAUJXGWAJ-UHFFFAOYSA-N 1 2 171.240 1.080 50 0 ADAALO CCC[C@@H](C)n1c[nH+]c(N)c1 685951126 537830798 /nfs/dbraw/zinc/83/07/98/537830798.db2.gz LRFWXWNILYFOGH-SSDOTTSWSA-N 1 2 153.229 1.826 50 0 ADAALO CCC[C@H](C)n1c[nH+]c(N)c1 685951128 537831569 /nfs/dbraw/zinc/83/15/69/537831569.db2.gz LRFWXWNILYFOGH-ZETCQYMHSA-N 1 2 153.229 1.826 50 0 ADAALO CC[C@@H](C)n1c[nH+]c(N)c1 685951033 537831786 /nfs/dbraw/zinc/83/17/86/537831786.db2.gz BYQJKPHCQJVQLQ-ZCFIWIBFSA-N 1 2 139.202 1.436 50 0 ADAALO Nc1cn(C/C=C/Cl)c[nH+]1 685951079 537832008 /nfs/dbraw/zinc/83/20/08/537832008.db2.gz IBDWHTXQDMPROC-OWOJBTEDSA-N 1 2 157.604 1.218 50 0 ADAALO C/C(=C\Cl)Cn1c[nH+]c(N)c1 685951258 537832083 /nfs/dbraw/zinc/83/20/83/537832083.db2.gz RYYSGCOPSLULOO-QHHAFSJGSA-N 1 2 171.631 1.608 50 0 ADAALO CC[C@H](C)n1c[nH+]c(N)c1 685951032 537832735 /nfs/dbraw/zinc/83/27/35/537832735.db2.gz BYQJKPHCQJVQLQ-LURJTMIESA-N 1 2 139.202 1.436 50 0 ADAALO CC(C)=CCn1c[nH+]c(N)c1 685951081 537832798 /nfs/dbraw/zinc/83/27/98/537832798.db2.gz IHKUNJBEEDTRJG-UHFFFAOYSA-N 1 2 151.213 1.432 50 0 ADAALO CCSCCn1c[nH+]c(N)c1 685951186 537833251 /nfs/dbraw/zinc/83/32/51/537833251.db2.gz OGOAJUZFMSFXKV-UHFFFAOYSA-N 1 2 171.269 1.218 50 0 ADAALO C/C=C/Cn1c[nH+]c(N)c1 685951525 537833571 /nfs/dbraw/zinc/83/35/71/537833571.db2.gz PBWBTWDJKNTCEO-NSCUHMNNSA-N 1 2 137.186 1.041 50 0 ADAALO Cn1cc[nH+]c1-c1ccsc1C=O 74269444 537866190 /nfs/dbraw/zinc/86/61/90/537866190.db2.gz DZROYRQLFOCGRE-UHFFFAOYSA-N 1 2 192.243 1.961 50 0 ADAALO Cc1cc(-c2cc[nH]n2)cc(N)[nH+]1 725272901 537936662 /nfs/dbraw/zinc/93/66/62/537936662.db2.gz OQFYOLPPAIDVNQ-UHFFFAOYSA-N 1 2 174.207 1.362 50 0 ADAALO CCC(CC)n1c[nH+]c(N)c1 117138832 537970493 /nfs/dbraw/zinc/97/04/93/537970493.db2.gz UDURNGGLMRPTQF-UHFFFAOYSA-N 1 2 153.229 1.826 50 0 ADAALO CCOC(=O)COc1cc[nH+]cc1 140216315 571727273 /nfs/dbraw/zinc/72/72/73/571727273.db2.gz HJHISWOSSFATLP-UHFFFAOYSA-N 1 2 181.191 1.024 50 0 ADAALO CCOC(F)(F)[C@@H]([NH2+]C)C(C)C 669610324 757291701 /nfs/dbraw/zinc/29/17/01/757291701.db2.gz XATOOMGZEVEIDO-ZETCQYMHSA-N 1 2 181.226 1.860 50 0 ADAALO CCOC(F)(F)[C@H]([NH2+]C)C(C)C 669610323 757291747 /nfs/dbraw/zinc/29/17/47/757291747.db2.gz XATOOMGZEVEIDO-SSDOTTSWSA-N 1 2 181.226 1.860 50 0 ADAALO [NH2+]=C(NO)c1cccc(Cl)n1 118199242 573390004 /nfs/dbraw/zinc/39/00/04/573390004.db2.gz UIUWXCOGAIVVMN-UHFFFAOYSA-N 1 2 171.587 1.039 50 0 ADAALO CC[NH2+]CC(=O)OCc1ccccc1 44295977 572387256 /nfs/dbraw/zinc/38/72/56/572387256.db2.gz LHNDGMZUQIKDNH-UHFFFAOYSA-N 1 2 193.246 1.339 50 0 ADAALO CC(=O)c1ccc(-n2cc[nH+]c2)nc1 117683432 573363402 /nfs/dbraw/zinc/36/34/02/573363402.db2.gz TYVFEMRFHCSQOF-UHFFFAOYSA-N 1 2 187.202 1.470 50 0 ADAALO C/C=C/C(=O)N[C@H](C)c1[nH+]ccn1C 82275384 573997889 /nfs/dbraw/zinc/99/78/89/573997889.db2.gz JXBNNHRSIRXSDJ-WTSVBCDHSA-N 1 2 193.250 1.173 50 0 ADAALO Cc1cc(N(C)C)nc(C2CC2)[nH+]1 1163572033 760845271 /nfs/dbraw/zinc/84/52/71/760845271.db2.gz AXWOKQMGHVMCHL-UHFFFAOYSA-N 1 2 177.251 1.728 50 0 ADAALO C[NH+](C)c1ccc(NN)cc1 84929602 1169118496 /nfs/dbraw/zinc/11/84/96/1169118496.db2.gz UGXJJUSLMZKOLF-UHFFFAOYSA-N 1 2 151.213 1.038 50 0 ADAALO Cc1cc(CO)c(O)c(C(C)(C)C)[nH+]1 22019058 571684368 /nfs/dbraw/zinc/68/43/68/571684368.db2.gz CVYIFTINWWOSAU-UHFFFAOYSA-N 1 2 195.262 1.885 50 0 ADAALO CN1CC[NH+](Cc2ccoc2)CC1 22032367 571686087 /nfs/dbraw/zinc/68/60/87/571686087.db2.gz URZJEJJVLFSYAJ-UHFFFAOYSA-N 1 2 180.251 1.027 50 0 ADAALO CC1(C)CNc2c[nH+]ccc21 96028839 571795999 /nfs/dbraw/zinc/79/59/99/571795999.db2.gz YBZWRGDVFXRRDK-UHFFFAOYSA-N 1 2 148.209 1.785 50 0 ADAALO C[C@@H]1CNc2[nH+]cccc2O1 39136710 571996892 /nfs/dbraw/zinc/99/68/92/571996892.db2.gz ANCIHSPVWYLXKY-ZCFIWIBFSA-N 1 2 150.181 1.274 50 0 ADAALO C[C@H]1CNc2[nH+]cccc2O1 39136711 571997949 /nfs/dbraw/zinc/99/79/49/571997949.db2.gz ANCIHSPVWYLXKY-LURJTMIESA-N 1 2 150.181 1.274 50 0 ADAALO OCc1ccc(-n2cc[nH+]c2)c(F)c1 20435060 572221052 /nfs/dbraw/zinc/22/10/52/572221052.db2.gz DDUSLVONOLHYSO-UHFFFAOYSA-N 1 2 192.193 1.504 50 0 ADAALO Nc1[nH+]cccc1OC1CCOCC1 68955150 572458501 /nfs/dbraw/zinc/45/85/01/572458501.db2.gz CZKKGLWYKIQJAO-UHFFFAOYSA-N 1 2 194.234 1.222 50 0 ADAALO Cn1cnc(C[NH2+]Cc2ccco2)c1 236134605 572664491 /nfs/dbraw/zinc/66/44/91/572664491.db2.gz GIPDXBJHHRYSNW-UHFFFAOYSA-N 1 2 191.234 1.303 50 0 ADAALO Cc1ccc2c([nH+]1)CCCN2 82223725 573170696 /nfs/dbraw/zinc/17/06/96/573170696.db2.gz QHBVMXCFDIWSIQ-UHFFFAOYSA-N 1 2 148.209 1.748 50 0 ADAALO Cc1cc2c(-n3cc[nH+]c3)nccn2n1 130443923 573583121 /nfs/dbraw/zinc/58/31/21/573583121.db2.gz ZPOJALURIPNMSL-UHFFFAOYSA-N 1 2 199.217 1.223 50 0 ADAALO CC(C)(C)c1[nH+]cccc1N 107455222 573614795 /nfs/dbraw/zinc/61/47/95/573614795.db2.gz MIODWVIHBXEHHI-UHFFFAOYSA-N 1 2 150.225 1.961 50 0 ADAALO CC(C)[C@H](O)c1[nH]cc[nH+]1 75853674 573709655 /nfs/dbraw/zinc/70/96/55/573709655.db2.gz ZTUZTPIBFAGPCZ-LURJTMIESA-N 1 2 140.186 1.099 50 0 ADAALO CC(C)[C@@H](O)c1[nH]cc[nH+]1 75853675 573712536 /nfs/dbraw/zinc/71/25/36/573712536.db2.gz ZTUZTPIBFAGPCZ-ZCFIWIBFSA-N 1 2 140.186 1.099 50 0 ADAALO C/C=C/C(=O)N[C@@H](C)c1[nH+]ccn1C 82275383 573997490 /nfs/dbraw/zinc/99/74/90/573997490.db2.gz JXBNNHRSIRXSDJ-ZJELKQJVSA-N 1 2 193.250 1.173 50 0 ADAALO CCc1ccc(C)[nH+]c1 967331 574411132 /nfs/dbraw/zinc/41/11/32/574411132.db2.gz NTSLROIKFLNUIJ-UHFFFAOYSA-N 1 2 121.183 1.952 50 0 endogenous,in-man ADAALO Cc1[nH+]c2ccc(F)cn2c1CO 36244616 486717222 /nfs/dbraw/zinc/71/72/22/486717222.db2.gz CTQFBZAZMTXWHG-UHFFFAOYSA-N 1 2 180.182 1.274 50 0 ADAALO COCc1ccc([C@H]2COCC[NH2+]2)o1 164053205 486986729 /nfs/dbraw/zinc/98/67/29/486986729.db2.gz QABPWQZXHNZQBC-SECBINFHSA-N 1 2 197.234 1.087 50 0 ADAALO COCc1ccc([C@@H]2COCC[NH2+]2)o1 164053091 486986850 /nfs/dbraw/zinc/98/68/50/486986850.db2.gz QABPWQZXHNZQBC-VIFPVBQESA-N 1 2 197.234 1.087 50 0 ADAALO CN(C)c1cccc2c1[nH+]cn2C 76208324 490023353 /nfs/dbraw/zinc/02/33/53/490023353.db2.gz HAQJTNNCIARYIT-UHFFFAOYSA-N 1 2 175.235 1.639 50 0 ADAALO Cc1nc(N2CCCCC2)c(O)c[nH+]1 2529367 132179232 /nfs/dbraw/zinc/17/92/32/132179232.db2.gz LCXLBGNWDVOVOU-UHFFFAOYSA-N 1 2 193.250 1.481 50 0 ADAALO Nc1ccc([NH+]2CCCCC2)c(N)c1 1477249 132179637 /nfs/dbraw/zinc/17/96/37/132179637.db2.gz UNBADGOPDIOVNX-UHFFFAOYSA-N 1 2 191.278 1.841 50 0 ADAALO Nc1cc([NH3+])ccc1N1CCCCC1 1477249 132179638 /nfs/dbraw/zinc/17/96/38/132179638.db2.gz UNBADGOPDIOVNX-UHFFFAOYSA-N 1 2 191.278 1.841 50 0 ADAALO OCc1ccc[nH+]c1N1CCCCC1 2548376 132179649 /nfs/dbraw/zinc/17/96/49/132179649.db2.gz HGYMJKQSUHUNAO-UHFFFAOYSA-N 1 2 192.262 1.564 50 0 ADAALO OCc1ccc(N2CCCCC2)[nH+]c1 2563901 132180569 /nfs/dbraw/zinc/18/05/69/132180569.db2.gz VLAMDMADWWGEDH-UHFFFAOYSA-N 1 2 192.262 1.564 50 0 in-vitro ADAALO OCc1cc[nH+]c(N2CCCCC2)c1 12370419 132182418 /nfs/dbraw/zinc/18/24/18/132182418.db2.gz QAQDFPCLEBLUQJ-UHFFFAOYSA-N 1 2 192.262 1.564 50 0 ADAALO OCc1cccc(N2CCCCC2)[nH+]1 12370233 132182478 /nfs/dbraw/zinc/18/24/78/132182478.db2.gz WLHPFWHASVOLSO-UHFFFAOYSA-N 1 2 192.262 1.564 50 0 in-vitro ADAALO OC1CCN(c2cccc[nH+]2)CC1 14628710 132183929 /nfs/dbraw/zinc/18/39/29/132183929.db2.gz UCNPUVAHPJTRPG-UHFFFAOYSA-N 1 2 178.235 1.043 50 0 in-vitro ADAALO O=C1CCN(c2cccc[nH+]2)CC1 19505840 132184010 /nfs/dbraw/zinc/18/40/10/132184010.db2.gz CSNJUQMJDHNKHI-UHFFFAOYSA-N 1 2 176.219 1.251 50 0 in-vitro ADAALO O[C@@H]1CCCN(c2cccc[nH+]2)C1 22034710 132185540 /nfs/dbraw/zinc/18/55/40/132185540.db2.gz MWCHBDDDUIMMLF-SECBINFHSA-N 1 2 178.235 1.043 50 0 ADAALO O[C@H]1CCCN(c2cccc[nH+]2)C1 22034714 132186022 /nfs/dbraw/zinc/18/60/22/132186022.db2.gz MWCHBDDDUIMMLF-VIFPVBQESA-N 1 2 178.235 1.043 50 0 ADAALO OCC1CCN(c2cccc[nH+]2)CC1 34450281 132187905 /nfs/dbraw/zinc/18/79/05/132187905.db2.gz GVAWIUOVSIOZFQ-UHFFFAOYSA-N 1 2 192.262 1.290 50 0 in-vitro ADAALO Cc1cc([NH3+])ccc1N1CCOCC1 36720499 132188911 /nfs/dbraw/zinc/18/89/11/132188911.db2.gz KNOTXXUXSBIPQW-UHFFFAOYSA-N 1 2 192.262 1.414 50 0 in-vitro ADAALO Nc1cc(N2CCCCC2)[nH+]cn1 39233307 132190037 /nfs/dbraw/zinc/19/00/37/132190037.db2.gz REWATXPICITDGX-UHFFFAOYSA-N 1 2 178.239 1.049 50 0 ADAALO Cc1nc(N)c(Cl)c(C)[nH+]1 154509 342928578 /nfs/dbraw/zinc/92/85/78/342928578.db2.gz BKFCZKYCVQQMCX-UHFFFAOYSA-N 1 2 157.604 1.329 50 0 in-vitro ADAALO Cc1[nH+]c2ccccc2n1CCO 233372 342932042 /nfs/dbraw/zinc/93/20/42/342932042.db2.gz CURPBJGJXFWNMF-UHFFFAOYSA-N 1 2 176.219 1.337 50 0 ADAALO CCn1c(Cl)c[nH+]c1C 389533 342935947 /nfs/dbraw/zinc/93/59/47/342935947.db2.gz RHQYMLWGPGEEOU-UHFFFAOYSA-N 1 2 144.605 1.865 50 0 in-vitro ADAALO Cc1[nH+]c2cc(O)ccc2n1C 500651 342939883 /nfs/dbraw/zinc/93/98/83/342939883.db2.gz ADMVTZCMOLFYCM-UHFFFAOYSA-N 1 2 162.192 1.587 50 0 in-vitro ADAALO CC(C)Oc1cc[nH+]cc1 1512283 342946193 /nfs/dbraw/zinc/94/61/93/342946193.db2.gz IHELYFQSNOJLTC-UHFFFAOYSA-N 1 2 137.182 1.869 50 0 in-vitro ADAALO Cc1cccc(CCCO)[nH+]1 2539474 342975456 /nfs/dbraw/zinc/97/54/56/342975456.db2.gz DJPVDQYTBDDIAM-UHFFFAOYSA-N 1 2 151.209 1.315 50 0 in-vitro ADAALO Cc1cc(C)n2cc[nH+]c2c1 4025231 342986763 /nfs/dbraw/zinc/98/67/63/342986763.db2.gz BDVUVULTHLBIOS-UHFFFAOYSA-N 1 2 146.193 1.951 50 0 ADAALO Cc1nn2c3ccccc3[nH+]c2n1C 4625737 342993512 /nfs/dbraw/zinc/99/35/12/342993512.db2.gz QMZGRIBVVIALQZ-UHFFFAOYSA-N 1 2 186.218 1.529 50 0 ADAALO Cc1[nH]c([C@@H](O)C(F)(F)F)c[nH+]1 5285761 343000817 /nfs/dbraw/zinc/00/08/17/343000817.db2.gz OCWKXTRYORMEFV-RXMQYKEDSA-N 1 2 180.129 1.314 50 0 ADAALO Cc1[nH+]c(C)n(O)c1C 5401452 343002403 /nfs/dbraw/zinc/00/24/03/343002403.db2.gz ZQKKFZUJLJOLII-UHFFFAOYSA-N 1 2 126.159 1.046 50 0 ADAALO Cc1[nH+]c2cc(CO)ccc2n1C 11535789 343022453 /nfs/dbraw/zinc/02/24/53/343022453.db2.gz DTWCONPNVHZPJS-UHFFFAOYSA-N 1 2 176.219 1.374 50 0 ADAALO Cc1nnc([C@@H]([NH3+])c2ccccc2)o1 11586790 343023010 /nfs/dbraw/zinc/02/30/10/343023010.db2.gz SPPXGGCZVYGSTC-VIFPVBQESA-N 1 2 189.218 1.426 50 0 ADAALO Cc1nnc([C@H]([NH3+])c2ccccc2)o1 11586791 343023019 /nfs/dbraw/zinc/02/30/19/343023019.db2.gz SPPXGGCZVYGSTC-SECBINFHSA-N 1 2 189.218 1.426 50 0 ADAALO CC(C)Cn1c[nH+]cc1CO 12382421 343029604 /nfs/dbraw/zinc/02/96/04/343029604.db2.gz QHLQRYOQMUYPSS-UHFFFAOYSA-N 1 2 154.213 1.031 50 0 in-vitro ADAALO CCCCc1[nH]c(CO)c[nH+]1 12956117 343032459 /nfs/dbraw/zinc/03/24/59/343032459.db2.gz UZKBZGAMRJRWLR-UHFFFAOYSA-N 1 2 154.213 1.245 50 0 in-vitro ADAALO CCCCc1[nH]cc(CO)[nH+]1 12956117 343032460 /nfs/dbraw/zinc/03/24/60/343032460.db2.gz UZKBZGAMRJRWLR-UHFFFAOYSA-N 1 2 154.213 1.245 50 0 in-vitro ADAALO Cc1cn(-c2ccc(Cl)nn2)c[nH+]1 15021170 343041328 /nfs/dbraw/zinc/04/13/28/343041328.db2.gz JJZBGBUKRGBVTD-UHFFFAOYSA-N 1 2 194.625 1.624 50 0 in-vitro ADAALO Cc1cn(-c2cc(Cl)ncn2)c[nH+]1 15021113 343041341 /nfs/dbraw/zinc/04/13/41/343041341.db2.gz NTJLKUOVJHBYPT-UHFFFAOYSA-N 1 2 194.625 1.624 50 0 in-vitro ADAALO Cc1ccc2[nH]c(CCCO)[nH+]c2c1 15635414 343042108 /nfs/dbraw/zinc/04/21/08/343042108.db2.gz JAGPUKBUCSGTCH-UHFFFAOYSA-N 1 2 190.246 1.796 50 0 in-vitro ADAALO Cc1ccc2[nH+]c(CCCO)[nH]c2c1 15635414 343042109 /nfs/dbraw/zinc/04/21/09/343042109.db2.gz JAGPUKBUCSGTCH-UHFFFAOYSA-N 1 2 190.246 1.796 50 0 in-vitro ADAALO Cc1cccc2[nH+]c(CCO)[nH]c12 15635513 343042131 /nfs/dbraw/zinc/04/21/31/343042131.db2.gz LPWDVWJTYGUIRO-UHFFFAOYSA-N 1 2 176.219 1.406 50 0 in-vitro ADAALO Cc1cccc2[nH]c(CCO)[nH+]c12 15635513 343042132 /nfs/dbraw/zinc/04/21/32/343042132.db2.gz LPWDVWJTYGUIRO-UHFFFAOYSA-N 1 2 176.219 1.406 50 0 in-vitro ADAALO Cc1cc2cc[nH]c2c[nH+]1 18617568 343048868 /nfs/dbraw/zinc/04/88/68/343048868.db2.gz ZYGLVDPTWXJGKV-UHFFFAOYSA-N 1 2 132.166 1.871 50 0 in-vitro ADAALO Cc1nc2[nH]ccc2c[nH+]1 18556318 343048889 /nfs/dbraw/zinc/04/88/89/343048889.db2.gz YCQNXZAQYYNQTH-UHFFFAOYSA-N 1 2 133.154 1.266 50 0 ADAALO C[C@H]1CCC[C@H](C)N1[NH3+] 19167628 343051539 /nfs/dbraw/zinc/05/15/39/343051539.db2.gz UAHWWAIVYPJROV-BQBZGAKWSA-N 1 2 128.219 1.123 50 0 in-vitro ADAALO CC[C@@H](c1n[nH]c(=S)o1)[NH+](C)C 19230009 343051931 /nfs/dbraw/zinc/05/19/31/343051931.db2.gz CEGORZBYZGUULV-YFKPBYRVSA-N 1 2 187.268 1.371 50 0 in-vitro ADAALO CC[C@H](c1n[nH]c(=S)o1)[NH+](C)C 19230008 343051994 /nfs/dbraw/zinc/05/19/94/343051994.db2.gz CEGORZBYZGUULV-RXMQYKEDSA-N 1 2 187.268 1.371 50 0 in-vitro ADAALO Cc1nc([C@H]2CCCC[NH2+]2)no1 19686266 343058657 /nfs/dbraw/zinc/05/86/57/343058657.db2.gz OKBYMHXCUZZFMU-SSDOTTSWSA-N 1 2 167.212 1.193 50 0 in-vitro ADAALO Cc1[nH+]c2ccccc2n1CCCO 19894610 343063574 /nfs/dbraw/zinc/06/35/74/343063574.db2.gz AVQKXBGLPLDTAJ-UHFFFAOYSA-N 1 2 190.246 1.727 50 0 in-vitro ADAALO Cc1ccc(C2=[NH+]CCC2)cn1 22063398 343078200 /nfs/dbraw/zinc/07/82/00/343078200.db2.gz XCUULVSJRRKMJR-UHFFFAOYSA-N 1 2 160.220 1.973 50 0 in-vitro ADAALO C[C@H]1C(=O)CC[N@H+]1Cc1ccccc1 22050992 343078517 /nfs/dbraw/zinc/07/85/17/343078517.db2.gz KQGNDKNHORROII-JTQLQIEISA-N 1 2 189.258 1.850 50 0 in-vitro ADAALO C[C@H]1C(=O)CC[N@@H+]1Cc1ccccc1 22050992 343078518 /nfs/dbraw/zinc/07/85/18/343078518.db2.gz KQGNDKNHORROII-JTQLQIEISA-N 1 2 189.258 1.850 50 0 in-vitro ADAALO C[C@@]1(C(F)(F)F)CCC[NH2+]1 34626340 343124074 /nfs/dbraw/zinc/12/40/74/343124074.db2.gz JZKPDOLCQMIJQA-YFKPBYRVSA-N 1 2 153.147 1.691 50 0 ADAALO C[C@]1(C(F)(F)F)CCC[NH2+]1 34626339 343124116 /nfs/dbraw/zinc/12/41/16/343124116.db2.gz JZKPDOLCQMIJQA-RXMQYKEDSA-N 1 2 153.147 1.691 50 0 ADAALO Cc1cn(-c2ccc(C=O)cc2)c[nH+]1 34441230 343119455 /nfs/dbraw/zinc/11/94/55/343119455.db2.gz PVVBFOHONHPONZ-UHFFFAOYSA-N 1 2 186.214 1.993 50 0 ADAALO Cc1ccc(-c2[nH]cc[nH+]2)cc1N 35635944 343135005 /nfs/dbraw/zinc/13/50/05/343135005.db2.gz NYAINBAPCOOXTC-UHFFFAOYSA-N 1 2 173.219 1.967 50 0 in-vitro ADAALO CCc1c[nH+]c(C)[nH]1 38350002 343187780 /nfs/dbraw/zinc/18/77/80/343187780.db2.gz RIAHASMJDOMQER-UHFFFAOYSA-N 1 2 110.160 1.281 50 0 ADAALO Cc1[nH+]ccc2cc[nH]c12 39205391 343206121 /nfs/dbraw/zinc/20/61/21/343206121.db2.gz VJGXVQYLRZDTLP-UHFFFAOYSA-N 1 2 132.166 1.871 50 0 in-vitro ADAALO Cc1cc(C[N@@H+]2CCO[C@H](C)C2)on1 40024336 343214713 /nfs/dbraw/zinc/21/47/13/343214713.db2.gz KBZRGFODFCMXCI-SECBINFHSA-N 1 2 196.250 1.204 50 0 ADAALO Cc1cc(C[N@H+]2CCO[C@H](C)C2)on1 40024336 343214714 /nfs/dbraw/zinc/21/47/14/343214714.db2.gz KBZRGFODFCMXCI-SECBINFHSA-N 1 2 196.250 1.204 50 0 ADAALO Cc1cc(NCC(F)(F)F)nc[nH+]1 40727058 343222471 /nfs/dbraw/zinc/22/24/71/343222471.db2.gz SRCCBXVNTAIDJI-UHFFFAOYSA-N 1 2 191.156 1.759 50 0 ADAALO Cc1c[nH]c(-c2cccc(N)c2)[nH+]1 42414883 343241734 /nfs/dbraw/zinc/24/17/34/343241734.db2.gz OHWFJXPJXBWLRS-UHFFFAOYSA-N 1 2 173.219 1.967 50 0 ADAALO CCCCOc1cc(N)cc[nH+]1 43569597 343255964 /nfs/dbraw/zinc/25/59/64/343255964.db2.gz VBIWIHJKYQITCD-UHFFFAOYSA-N 1 2 166.224 1.843 50 0 ADAALO Cc1c(C[NH2+]CC(F)F)cnn1C 47474240 343273129 /nfs/dbraw/zinc/27/31/29/343273129.db2.gz WMAZSYSYZDKARD-UHFFFAOYSA-N 1 2 189.209 1.083 50 0 ADAALO C[C@H]([NH2+]CC(F)F)c1cnn(C)c1 47474213 343273269 /nfs/dbraw/zinc/27/32/69/343273269.db2.gz CZEODANSELVHHC-LURJTMIESA-N 1 2 189.209 1.336 50 0 ADAALO Cc1cc(-n2cc[nH+]c2)ccc1C=O 50575422 343284733 /nfs/dbraw/zinc/28/47/33/343284733.db2.gz SGYGODVXSYCHSU-UHFFFAOYSA-N 1 2 186.214 1.993 50 0 ADAALO Cc1cc(-n2cc[nH+]c2)nc(Cl)n1 52815116 343307278 /nfs/dbraw/zinc/30/72/78/343307278.db2.gz QTSVNYIDXALXDG-UHFFFAOYSA-N 1 2 194.625 1.624 50 0 ADAALO C[C@H]1[NH2+]Cc2ccccc2NC1=O 53199360 343313283 /nfs/dbraw/zinc/31/32/83/343313283.db2.gz SBBGNRXYCGCZGA-SSDOTTSWSA-N 1 2 176.219 1.117 50 0 ADAALO CCCCOC(=O)[C@@H]1CCC[C@@H](C)[NH2+]1 55501714 343336089 /nfs/dbraw/zinc/33/60/89/343336089.db2.gz SEYMEYGDCXZWRB-ZJUUUORDSA-N 1 2 199.294 1.860 50 0 ADAALO CCCCOC(=O)[C@H]1CCC[C@H](C)[NH2+]1 55501713 343336102 /nfs/dbraw/zinc/33/61/02/343336102.db2.gz SEYMEYGDCXZWRB-VHSXEESVSA-N 1 2 199.294 1.860 50 0 ADAALO CCCCOC(=O)[C@@H]1CCC[C@H](C)[NH2+]1 55501712 343336161 /nfs/dbraw/zinc/33/61/61/343336161.db2.gz SEYMEYGDCXZWRB-UWVGGRQHSA-N 1 2 199.294 1.860 50 0 ADAALO CCc1[nH+]cc(C)cc1O 65740691 343408813 /nfs/dbraw/zinc/40/88/13/343408813.db2.gz SMGPBWKBNPCMHA-UHFFFAOYSA-N 1 2 137.182 1.658 50 0 in-vitro ADAALO Cc1ccc([C@@H]2COCC[NH2+]2)o1 68593419 343412249 /nfs/dbraw/zinc/41/22/49/343412249.db2.gz KBDCVIFDYRXZEJ-QMMMGPOBSA-N 1 2 167.208 1.249 50 0 in-vitro ADAALO Nc1cn(CC(F)(F)F)c[nH+]1 74339967 343572197 /nfs/dbraw/zinc/57/21/97/343572197.db2.gz YGTJGXAKDLLYQV-UHFFFAOYSA-N 1 2 165.118 1.028 50 0 ADAALO Cc1cc[nH+]cc1CCCO 85442967 343644192 /nfs/dbraw/zinc/64/41/92/343644192.db2.gz VWBSXRNLILMQRG-UHFFFAOYSA-N 1 2 151.209 1.315 50 0 in-vitro ADAALO Cc1ccc2ccc(N)c(N)c2[nH+]1 96029312 343692972 /nfs/dbraw/zinc/69/29/72/343692972.db2.gz BYRUAWJVRINCDW-UHFFFAOYSA-N 1 2 173.219 1.708 50 0 ADAALO Brc1c[nH+]c2n1CCC2 16124762 166010461 /nfs/dbraw/zinc/01/04/61/166010461.db2.gz PDWIPFQOYQLXTK-UHFFFAOYSA-N 1 2 187.040 1.592 50 0 in-vitro ADAALO Brc1cc[nH+]c2c1CCN2 95764015 166010568 /nfs/dbraw/zinc/01/05/68/166010568.db2.gz QMLSOSJYPRBJCX-UHFFFAOYSA-N 1 2 199.051 1.812 50 0 in-vitro ADAALO C(=C/c1ccco1)\C[NH+]1CCOCC1 23281846 166043638 /nfs/dbraw/zinc/04/36/38/166043638.db2.gz QCVZBQYHXWRXGO-HNQUOIGGSA-N 1 2 193.246 1.625 50 0 ADAALO C(=C/[NH+]1CCOCC1)\c1ccccc1 71773607 166044766 /nfs/dbraw/zinc/04/47/66/166044766.db2.gz XWLLGMTXHZNRDQ-VOTSOKGWSA-N 1 2 189.258 1.990 50 0 ADAALO C/C(Cl)=C/C[NH+]1CCOCC1 20806522 166056282 /nfs/dbraw/zinc/05/62/82/166056282.db2.gz YVLRODSZQFGBAV-WAPJZHGLSA-N 1 2 175.659 1.461 50 0 ADAALO C1CC[C@@H](c2noc(C3CC3)n2)[NH2+]C1 48285392 166094876 /nfs/dbraw/zinc/09/48/76/166094876.db2.gz WLDSUNRVPHIXCO-QMMMGPOBSA-N 1 2 193.250 1.762 50 0 in-vitro ADAALO C1CC[C@H](c2noc(C3CC3)n2)[NH2+]C1 48285394 166095035 /nfs/dbraw/zinc/09/50/35/166095035.db2.gz WLDSUNRVPHIXCO-MRVPVSSYSA-N 1 2 193.250 1.762 50 0 in-vitro ADAALO C=C(c1ccccc1)[NH+]1CCOCC1 101410085 166140017 /nfs/dbraw/zinc/14/00/17/166140017.db2.gz DRLPQHUSIRTYBM-UHFFFAOYSA-N 1 2 189.258 1.990 50 0 ADAALO C=Cc1cc(OC)cc[nH+]1 60119235 166222519 /nfs/dbraw/zinc/22/25/19/166222519.db2.gz JDCZVPGVCBQBDL-UHFFFAOYSA-N 1 2 135.166 1.733 50 0 in-vitro ADAALO C=Cc1ccc[nH+]c1N 39054275 166224657 /nfs/dbraw/zinc/22/46/57/166224657.db2.gz JFAHJNALCSSUGN-UHFFFAOYSA-N 1 2 120.155 1.307 50 0 ADAALO C=Cc1c[nH+]c2ccccn12 24551568 166224847 /nfs/dbraw/zinc/22/48/47/166224847.db2.gz WMQIKNOIHXVCOA-UHFFFAOYSA-N 1 2 144.177 1.977 50 0 ADAALO CC(=[NH2+])c1c(O)cc(O)cc1O 100038314 166231828 /nfs/dbraw/zinc/23/18/28/166231828.db2.gz DGZVLIQCYZFBLF-UHFFFAOYSA-N 1 2 167.164 1.191 50 0 ADAALO CC(=O)C[NH+]1Cc2ccccc2C1 50911709 166244538 /nfs/dbraw/zinc/24/45/38/166244538.db2.gz PIAZIVHSPHAERV-UHFFFAOYSA-N 1 2 175.231 1.591 50 0 in-vitro ADAALO CC(=O)Nc1cc[nH+]c(C)c1 40435344 166285571 /nfs/dbraw/zinc/28/55/71/166285571.db2.gz XSNZNZJXEGKLQG-UHFFFAOYSA-N 1 2 150.181 1.348 50 0 ADAALO CC(=O)Nc1cc[nH+]cc1C 3953294 166286806 /nfs/dbraw/zinc/28/68/06/166286806.db2.gz DHUDCBCQKIWLSB-UHFFFAOYSA-N 1 2 150.181 1.348 50 0 in-vitro ADAALO CC(=O)[C@@H]([NH3+])c1ccccc1F 95803988 166298522 /nfs/dbraw/zinc/29/85/22/166298522.db2.gz BYBGMLBKCQTBSF-SECBINFHSA-N 1 2 167.183 1.415 50 0 in-vitro ADAALO CC(=O)[C@H]([NH3+])c1ccccc1F 95803987 166310160 /nfs/dbraw/zinc/31/01/60/166310160.db2.gz BYBGMLBKCQTBSF-VIFPVBQESA-N 1 2 167.183 1.415 50 0 in-vitro ADAALO CC(=O)c1c(O)ccc2[nH]c(C)[nH+]c12 15686571 166315644 /nfs/dbraw/zinc/31/56/44/166315644.db2.gz WFFWSALLZYHSPP-UHFFFAOYSA-N 1 2 190.202 1.780 50 0 ADAALO CC(=O)c1ccc2[nH+]ccn2c1 82850180 166328166 /nfs/dbraw/zinc/32/81/66/166328166.db2.gz OVXVHBLEQBCOCU-UHFFFAOYSA-N 1 2 160.176 1.537 50 0 ADAALO CC(=O)c1ccn2cc[nH+]c2c1 82850181 166331211 /nfs/dbraw/zinc/33/12/11/166331211.db2.gz NUOQSUYSPVAFNO-UHFFFAOYSA-N 1 2 160.176 1.537 50 0 in-vitro ADAALO CC(=O)c1[nH+]c(C)n(C)c1C 82841529 166332730 /nfs/dbraw/zinc/33/27/30/166332730.db2.gz AHFYCVRCQZFVAN-UHFFFAOYSA-N 1 2 152.197 1.240 50 0 ADAALO CC(=O)c1[nH+]c(C)[nH]c1C 39383418 166334016 /nfs/dbraw/zinc/33/40/16/166334016.db2.gz HEUBFSYOZRPRTD-UHFFFAOYSA-N 1 2 138.170 1.229 50 0 ADAALO CC(C)(C)C(=O)Nc1cccc(N)[nH+]1 19736830 166344919 /nfs/dbraw/zinc/34/49/19/166344919.db2.gz ZEQSQAMGUMPKIB-UHFFFAOYSA-N 1 2 193.250 1.648 50 0 ADAALO CC(C)(C)C(=O)Nc1cc[nH+]cc1O 4234519 166345078 /nfs/dbraw/zinc/34/50/78/166345078.db2.gz HZNFSZMIMUTCGG-UHFFFAOYSA-N 1 2 194.234 1.772 50 0 in-vitro ADAALO CC(C)(C)C(=O)NC1=[NH+]CCS1 4834080 166345122 /nfs/dbraw/zinc/34/51/22/166345122.db2.gz OJGXNDMTNHOMEJ-UHFFFAOYSA-N 1 2 186.280 1.252 50 0 ADAALO CC(C)(C)C1CCN([NH3+])CC1 87100582 166347411 /nfs/dbraw/zinc/34/74/11/166347411.db2.gz MQLDCTKJDYQOPA-UHFFFAOYSA-N 1 2 156.273 1.618 50 0 in-vitro ADAALO CC(C)(C)CC[C@@H]([NH3+])c1ncn[nH]1 83746155 166351022 /nfs/dbraw/zinc/35/10/22/166351022.db2.gz PXVPFZYLGGUSMK-SSDOTTSWSA-N 1 2 182.271 1.631 50 0 ADAALO CC(C)(C)CC[C@H]([NH3+])c1ncn[nH]1 83746154 166351823 /nfs/dbraw/zinc/35/18/23/166351823.db2.gz PXVPFZYLGGUSMK-ZETCQYMHSA-N 1 2 182.271 1.631 50 0 ADAALO CC(C)(C)[NH2+]CC(=O)OC(C)(C)C 2561111 166363707 /nfs/dbraw/zinc/36/37/07/166363707.db2.gz CBSKKEZDGIKERB-UHFFFAOYSA-N 1 2 187.283 1.716 50 0 ADAALO CC(C)(C)OC(=O)C[NH2+]CC1CC1 37654392 166367534 /nfs/dbraw/zinc/36/75/34/166367534.db2.gz LGDCSLHTGLWBNO-UHFFFAOYSA-N 1 2 185.267 1.328 50 0 ADAALO CC(C)(C)OC(=O)C[NH2+]C1CCC1 52210101 166369348 /nfs/dbraw/zinc/36/93/48/166369348.db2.gz LNEAUDAIVYSZNW-UHFFFAOYSA-N 1 2 185.267 1.470 50 0 ADAALO CC(C)(C)OC(=O)c1cc(N)cc[nH+]1 95708212 166369704 /nfs/dbraw/zinc/36/97/04/166369704.db2.gz VHKYHZODAGUQJD-UHFFFAOYSA-N 1 2 194.234 1.619 50 0 in-vitro ADAALO CC(C)(C)OC(=O)NCc1[nH]cc[nH+]1 39091204 166370029 /nfs/dbraw/zinc/37/00/29/166370029.db2.gz CEUVRSCDAWCEGC-UHFFFAOYSA-N 1 2 197.238 1.434 50 0 ADAALO CC(C)(C)OC(=O)NCc1c[nH+]c[nH]1 78218831 166370621 /nfs/dbraw/zinc/37/06/21/166370621.db2.gz LPSSRLZXGGVUQS-UHFFFAOYSA-N 1 2 197.238 1.434 50 0 ADAALO CC(C)(C)OC(=O)NCc1c[nH]c[nH+]1 78218831 166370623 /nfs/dbraw/zinc/37/06/23/166370623.db2.gz LPSSRLZXGGVUQS-UHFFFAOYSA-N 1 2 197.238 1.434 50 0 ADAALO CC(C)(C)OC(=O)[C@H]1CCCC[NH2+]1 55161073 166371024 /nfs/dbraw/zinc/37/10/24/166371024.db2.gz MESKMUAFJDWOAR-MRVPVSSYSA-N 1 2 185.267 1.470 50 0 in-vitro ADAALO CC(C)(C)OC(=O)[C@@H]1CCCC[NH2+]1 55161070 166371222 /nfs/dbraw/zinc/37/12/22/166371222.db2.gz MESKMUAFJDWOAR-QMMMGPOBSA-N 1 2 185.267 1.470 50 0 in-vitro ADAALO CC(C)(C)OC(=O)n1cc[nH+]c1N 96025015 166373399 /nfs/dbraw/zinc/37/33/99/166373399.db2.gz BXKYKASMZAUFCZ-UHFFFAOYSA-N 1 2 183.211 1.249 50 0 in-vitro ADAALO CC(C)(C)Oc1cc[nH+]cc1N 20507023 166374865 /nfs/dbraw/zinc/37/48/65/166374865.db2.gz CWLBFWIFRGLFKM-UHFFFAOYSA-N 1 2 166.224 1.841 50 0 in-vitro ADAALO CC(C)(C)[C@@H](O)c1[nH]cc[nH+]1 39091059 166375576 /nfs/dbraw/zinc/37/55/76/166375576.db2.gz PXIRDYSRNUVMRP-LURJTMIESA-N 1 2 154.213 1.489 50 0 ADAALO CC(C)(C)[C@H](O)c1[nH]cc[nH+]1 39091058 166379666 /nfs/dbraw/zinc/37/96/66/166379666.db2.gz PXIRDYSRNUVMRP-ZCFIWIBFSA-N 1 2 154.213 1.489 50 0 ADAALO CC(C)(C)c1[nH+]c[nH]c1CO 91294489 166380235 /nfs/dbraw/zinc/38/02/35/166380235.db2.gz DKGPAJORZYZGOY-UHFFFAOYSA-N 1 2 154.213 1.200 50 0 in-vitro ADAALO CC(C)(C)c1c[nH+]cc(N)c1 79066712 166385643 /nfs/dbraw/zinc/38/56/43/166385643.db2.gz QQYQJJZFHVGULI-UHFFFAOYSA-N 1 2 150.225 1.961 50 0 ADAALO CC(C)(C)c1c[nH]c[nH+]1 3593990 166387426 /nfs/dbraw/zinc/38/74/26/166387426.db2.gz ULKZTFQDSPKNMV-UHFFFAOYSA-N 1 2 124.187 1.707 50 0 in-vitro ADAALO CC(C)(C)c1c[nH+]c[nH]1 3593990 166387427 /nfs/dbraw/zinc/38/74/27/166387427.db2.gz ULKZTFQDSPKNMV-UHFFFAOYSA-N 1 2 124.187 1.707 50 0 in-vitro ADAALO CC(C)(C)c1[nH]c(CO)c[nH+]1 39236931 166389891 /nfs/dbraw/zinc/38/98/91/166389891.db2.gz UPXKPKGRBQIARE-UHFFFAOYSA-N 1 2 154.213 1.200 50 0 ADAALO CC(C)(C)c1[nH]cc(CO)[nH+]1 39236931 166389895 /nfs/dbraw/zinc/38/98/95/166389895.db2.gz UPXKPKGRBQIARE-UHFFFAOYSA-N 1 2 154.213 1.200 50 0 ADAALO CC(C)(C)c1nc(N)cc[nH+]1 34189199 166389918 /nfs/dbraw/zinc/38/99/18/166389918.db2.gz RRFVDJXZQAAJFH-UHFFFAOYSA-N 1 2 151.213 1.356 50 0 ADAALO CC(C)(C)n1ncc2c(N)[nH+]cnc21 62208514 166391775 /nfs/dbraw/zinc/39/17/75/166391775.db2.gz VAJUWSKUVHLSQA-UHFFFAOYSA-N 1 2 191.238 1.164 50 0 ADAALO CC(C)(C)n1cc[nH+]c1 5114340 166392398 /nfs/dbraw/zinc/39/23/98/166392398.db2.gz AMQKPABOPFXDQM-UHFFFAOYSA-N 1 2 124.187 1.638 50 0 in-vitro ADAALO CC(C)OC(=O)[C@H]([NH3+])c1ccccc1 19300222 166555275 /nfs/dbraw/zinc/55/52/75/166555275.db2.gz ZKEXQEOLDNOTPG-SNVBAGLBSA-N 1 2 193.246 1.638 50 0 ADAALO CC1(C)C[C@@]2(CC[NH2+]C2)CO1 98213450 166690113 /nfs/dbraw/zinc/69/01/13/166690113.db2.gz VLVLCKNPSNJGDP-SECBINFHSA-N 1 2 155.241 1.165 50 0 ADAALO CCCNc1[nH+]cnc2c1cnn2C 1680615 167007831 /nfs/dbraw/zinc/00/78/31/167007831.db2.gz JPVMCSXKFPMWDB-UHFFFAOYSA-N 1 2 191.238 1.185 50 0 ADAALO CCCOC(=O)[C@@H]1CCCC[NH2+]1 97575274 167010902 /nfs/dbraw/zinc/01/09/02/167010902.db2.gz CGDLELKSYAEMLJ-QMMMGPOBSA-N 1 2 171.240 1.082 50 0 ADAALO CCCOC(=O)[C@H]([NH3+])c1ccccc1 19503759 167011406 /nfs/dbraw/zinc/01/14/06/167011406.db2.gz OTVFBDVSAVOXGJ-SNVBAGLBSA-N 1 2 193.246 1.640 50 0 ADAALO CCCOC(=O)[C@@H]([NH3+])c1ccccc1 19503757 167011515 /nfs/dbraw/zinc/01/15/15/167011515.db2.gz OTVFBDVSAVOXGJ-JTQLQIEISA-N 1 2 193.246 1.640 50 0 ADAALO CCCOC(=O)[C@H]1CCCC[NH2+]1 37025303 167012131 /nfs/dbraw/zinc/01/21/31/167012131.db2.gz CGDLELKSYAEMLJ-MRVPVSSYSA-N 1 2 171.240 1.082 50 0 ADAALO CCCOc1ccc[nH+]c1N 34344604 167021805 /nfs/dbraw/zinc/02/18/05/167021805.db2.gz UHHKGFKPYDOLNG-UHFFFAOYSA-N 1 2 152.197 1.453 50 0 in-vitro ADAALO CCCOc1cc[nH+]cc1N 37024547 167022134 /nfs/dbraw/zinc/02/21/34/167022134.db2.gz QJIDIGXQUUEECC-UHFFFAOYSA-N 1 2 152.197 1.453 50 0 ADAALO CCCc1cc(C[NH+](C)C)n[nH]1 6265457 167099377 /nfs/dbraw/zinc/09/93/77/167099377.db2.gz YTEVULOLCOJFIQ-UHFFFAOYSA-N 1 2 167.256 1.424 50 0 ADAALO CCCc1ccc(N)c[nH+]1 34171711 167103513 /nfs/dbraw/zinc/10/35/13/167103513.db2.gz YXTRIZABVIJARS-UHFFFAOYSA-N 1 2 136.198 1.616 50 0 ADAALO CCCc1[nH]c(C)c[nH+]1 26898407 167110009 /nfs/dbraw/zinc/11/00/09/167110009.db2.gz BVGQGPWKBMTPNM-UHFFFAOYSA-N 1 2 124.187 1.671 50 0 in-vitro ADAALO CCCc1nc(C[NH2+]CC)no1 19090769 167111000 /nfs/dbraw/zinc/11/10/00/167111000.db2.gz IGUZZOYJAYHHBV-UHFFFAOYSA-N 1 2 169.228 1.132 50 0 in-vitro ADAALO CCCc1noc(Cn2cc[nH+]c2)n1 65224635 167115532 /nfs/dbraw/zinc/11/55/32/167115532.db2.gz MYGWJDLUHVWJFT-UHFFFAOYSA-N 1 2 192.222 1.267 50 0 ADAALO CCCn1c(=[NH2+])n(N)c2ccccc21 4982399 167116655 /nfs/dbraw/zinc/11/66/55/167116655.db2.gz HDYATWOTTXYYDO-UHFFFAOYSA-N 1 2 190.250 1.046 50 0 ADAALO CCCn1cc[nH+]c1 403991 167122209 /nfs/dbraw/zinc/12/22/09/167122209.db2.gz IYVYLVCVXXCYRI-UHFFFAOYSA-N 1 2 110.160 1.293 50 0 in-vitro ADAALO CCN(C)c1cccc[nH+]1 2525324 167148431 /nfs/dbraw/zinc/14/84/31/167148431.db2.gz MKTSSBCZDAXGGO-UHFFFAOYSA-N 1 2 136.198 1.538 50 0 in-vitro ADAALO CCN(CC)c1ccc(CO)c[nH+]1 4287674 167172999 /nfs/dbraw/zinc/17/29/99/167172999.db2.gz OMGIPGLZKJOJSG-UHFFFAOYSA-N 1 2 180.251 1.420 50 0 in-vitro ADAALO CCN(CC)c1cccc[nH+]1 1656256 167175607 /nfs/dbraw/zinc/17/56/07/167175607.db2.gz XRPITCBWOUOJTH-UHFFFAOYSA-N 1 2 150.225 1.928 50 0 in-vitro ADAALO CCN(CCO)c1ccc([NH3+])cc1C 5158642 167189901 /nfs/dbraw/zinc/18/99/01/167189901.db2.gz FXWLIOZHGLWASU-UHFFFAOYSA-N 1 2 194.278 1.396 50 0 ADAALO CC[NH2+]Cc1noc(CC(C)C)n1 19090782 167277910 /nfs/dbraw/zinc/27/79/10/167277910.db2.gz DXTPMUYJHKFJHL-UHFFFAOYSA-N 1 2 183.255 1.378 50 0 in-vitro ADAALO CC[NH2+]Cc1noc(C2CC2)n1 19090186 167278244 /nfs/dbraw/zinc/27/82/44/167278244.db2.gz BXEFKXYKPAWXTD-UHFFFAOYSA-N 1 2 167.212 1.057 50 0 in-vitro ADAALO CC[NH2+]Cc1noc(C2CCC2)n1 19090805 167278632 /nfs/dbraw/zinc/27/86/32/167278632.db2.gz VPCZENLSAGIQOF-UHFFFAOYSA-N 1 2 181.239 1.447 50 0 in-vitro ADAALO CCNc1cc(C(N)=S)cc[nH+]1 19479389 167305875 /nfs/dbraw/zinc/30/58/75/167305875.db2.gz NIXNAGLBWHHCLB-UHFFFAOYSA-N 1 2 181.264 1.148 50 0 in-vitro ADAALO CC[NH2+]c1ccc(O)cc1 2034356 167309435 /nfs/dbraw/zinc/30/94/35/167309435.db2.gz UJWHLERCFNIFNJ-UHFFFAOYSA-N 1 2 137.182 1.824 50 0 in-vitro ADAALO CCNc1cccc[nH+]1 2525323 167309462 /nfs/dbraw/zinc/30/94/62/167309462.db2.gz CXGFWBPQQXZELI-UHFFFAOYSA-N 1 2 122.171 1.513 50 0 in-vitro ADAALO CCNc1ccc[nH+]c1C 85711477 167309791 /nfs/dbraw/zinc/30/97/91/167309791.db2.gz KMFBUFMVRYPIBY-UHFFFAOYSA-N 1 2 136.198 1.822 50 0 in-vitro ADAALO CC[NH2+]c1ccc(NCCO)cc1 4552195 167310374 /nfs/dbraw/zinc/31/03/74/167310374.db2.gz AQQAUINPHJUVIB-UHFFFAOYSA-N 1 2 180.251 1.523 50 0 ADAALO CCNc1[nH+]cccc1OC 19015209 167313945 /nfs/dbraw/zinc/31/39/45/167313945.db2.gz ZHSBBKCVTLHSHQ-UHFFFAOYSA-N 1 2 152.197 1.522 50 0 ADAALO CCNc1c[nH+]ccc1C 70958151 167314046 /nfs/dbraw/zinc/31/40/46/167314046.db2.gz UHNQPPUUIATJFS-UHFFFAOYSA-N 1 2 136.198 1.822 50 0 in-vitro ADAALO CCOC(=[NH2+])c1ccncc1 37928007 167318484 /nfs/dbraw/zinc/31/84/84/167318484.db2.gz VMLBGAUWXMOYSQ-UHFFFAOYSA-N 1 2 150.181 1.443 50 0 ADAALO CCOC(=[NH2+])c1ccc(O)cc1 100009466 167319104 /nfs/dbraw/zinc/31/91/04/167319104.db2.gz DMZBPAYBICWGIH-UHFFFAOYSA-N 1 2 165.192 1.754 50 0 ADAALO CCOC(=O)/C=C/c1ccc[nH+]c1N 29786657 167321603 /nfs/dbraw/zinc/32/16/03/167321603.db2.gz NPDWGWHNSIAMNE-AATRIKPKSA-N 1 2 192.218 1.240 50 0 in-vitro ADAALO CCOC(=O)/C=C/c1ccc(N)[nH+]c1 19735471 167321842 /nfs/dbraw/zinc/32/18/42/167321842.db2.gz GXLHWGSBMOMMOD-GQCTYLIASA-N 1 2 192.218 1.240 50 0 in-vitro ADAALO CCOC(=O)CCNc1cccc[nH+]1 22011551 167330911 /nfs/dbraw/zinc/33/09/11/167330911.db2.gz UITNIDFEANEWPC-UHFFFAOYSA-N 1 2 194.234 1.447 50 0 in-vitro ADAALO CCOC(=O)CN(C)c1cc[nH+]cc1 50086990 167333313 /nfs/dbraw/zinc/33/33/13/167333313.db2.gz AOUSURBMGCETNJ-UHFFFAOYSA-N 1 2 194.234 1.081 50 0 ADAALO CCOC(=O)CCc1ccc(N)[nH+]c1 59394453 167333651 /nfs/dbraw/zinc/33/36/51/167333651.db2.gz QJZZUAAXZQTANS-UHFFFAOYSA-N 1 2 194.234 1.160 50 0 ADAALO CCOC(=O)NCCCn1cc[nH+]c1 5939549 167341089 /nfs/dbraw/zinc/34/10/89/167341089.db2.gz DLKDCYGFAYTBAO-UHFFFAOYSA-N 1 2 197.238 1.019 50 0 ADAALO CCOC(=O)[C@@H](CC)[NH2+]C1CC1 37459542 167347228 /nfs/dbraw/zinc/34/72/28/167347228.db2.gz VOJSSFUYXICTSO-MRVPVSSYSA-N 1 2 171.240 1.080 50 0 in-vitro ADAALO CCOC(=O)[C@@H](CC(C)C)[NH2+]C 37458889 167348350 /nfs/dbraw/zinc/34/83/50/167348350.db2.gz DZLOWRBLCHSDMR-MRVPVSSYSA-N 1 2 173.256 1.184 50 0 ADAALO CCOC(=O)[C@@H](CC)n1cc[nH+]c1 12396131 167348665 /nfs/dbraw/zinc/34/86/65/167348665.db2.gz RHAAIBCLVLGQBU-MRVPVSSYSA-N 1 2 182.223 1.397 50 0 ADAALO CCOC(=O)[C@@H](C)n1cc[nH+]c1 39058688 167349349 /nfs/dbraw/zinc/34/93/49/167349349.db2.gz CYVJITQMDSKHKF-SSDOTTSWSA-N 1 2 168.196 1.007 50 0 ADAALO CCOC(=O)[C@@H]1CCC[C@H](C)[NH2+]1 61854978 167350080 /nfs/dbraw/zinc/35/00/80/167350080.db2.gz DQAHIIRKOORPQZ-YUMQZZPRSA-N 1 2 171.240 1.080 50 0 ADAALO CCOC(=O)[C@@H]([NH3+])c1ccccc1 19868850 167351864 /nfs/dbraw/zinc/35/18/64/167351864.db2.gz VWKGPFHYXWGWEI-VIFPVBQESA-N 1 2 179.219 1.250 50 0 in-vitro ADAALO CCOC(=O)[C@@H]1CCC[C@@H](C)[NH2+]1 61854980 167352388 /nfs/dbraw/zinc/35/23/88/167352388.db2.gz DQAHIIRKOORPQZ-SFYZADRCSA-N 1 2 171.240 1.080 50 0 ADAALO CCOC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 76094355 167354832 /nfs/dbraw/zinc/35/48/32/167354832.db2.gz DFGNMGGMGPHJIX-SSDOTTSWSA-N 1 2 194.234 1.078 50 0 ADAALO CCOC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 76094355 167354834 /nfs/dbraw/zinc/35/48/34/167354834.db2.gz DFGNMGGMGPHJIX-SSDOTTSWSA-N 1 2 194.234 1.078 50 0 ADAALO CCOC(=O)[C@H](CC(C)C)[NH2+]C 37458890 167358047 /nfs/dbraw/zinc/35/80/47/167358047.db2.gz DZLOWRBLCHSDMR-QMMMGPOBSA-N 1 2 173.256 1.184 50 0 ADAALO CCOC(=O)[C@H]([NH3+])c1ccccc1 19868853 167358801 /nfs/dbraw/zinc/35/88/01/167358801.db2.gz VWKGPFHYXWGWEI-SECBINFHSA-N 1 2 179.219 1.250 50 0 in-vitro ADAALO CCOC(=O)[C@H](C)n1cc[nH+]c1 39058689 167359008 /nfs/dbraw/zinc/35/90/08/167359008.db2.gz CYVJITQMDSKHKF-ZETCQYMHSA-N 1 2 168.196 1.007 50 0 ADAALO CCOC(=O)[C@H](CC)[NH2+]C1CC1 37459541 167359767 /nfs/dbraw/zinc/35/97/67/167359767.db2.gz VOJSSFUYXICTSO-QMMMGPOBSA-N 1 2 171.240 1.080 50 0 in-vitro ADAALO CCOC(=O)[C@H](CC)n1cc[nH+]c1 12396133 167360246 /nfs/dbraw/zinc/36/02/46/167360246.db2.gz RHAAIBCLVLGQBU-QMMMGPOBSA-N 1 2 182.223 1.397 50 0 ADAALO CCOC(=O)[C@H]1CCC[C@H](C)[NH2+]1 61854979 167360479 /nfs/dbraw/zinc/36/04/79/167360479.db2.gz DQAHIIRKOORPQZ-JGVFFNPUSA-N 1 2 171.240 1.080 50 0 ADAALO CCOC(=O)[C@H]1CCC[C@@H](C)[NH2+]1 61854981 167362119 /nfs/dbraw/zinc/36/21/19/167362119.db2.gz DQAHIIRKOORPQZ-HTQZYQBOSA-N 1 2 171.240 1.080 50 0 ADAALO CCOC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 76094359 167363993 /nfs/dbraw/zinc/36/39/93/167363993.db2.gz DFGNMGGMGPHJIX-ZETCQYMHSA-N 1 2 194.234 1.078 50 0 ADAALO CCOC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 76094359 167363996 /nfs/dbraw/zinc/36/39/96/167363996.db2.gz DFGNMGGMGPHJIX-ZETCQYMHSA-N 1 2 194.234 1.078 50 0 ADAALO CCOC(=O)c1ccc2[nH+]ccn2c1 36466792 167371022 /nfs/dbraw/zinc/37/10/22/167371022.db2.gz QPESMSWFRPZADJ-UHFFFAOYSA-N 1 2 190.202 1.511 50 0 in-vitro ADAALO CCOC(=O)c1ccn2cc[nH+]c2c1 12471773 167371089 /nfs/dbraw/zinc/37/10/89/167371089.db2.gz UWYWNAGXCZHLLM-UHFFFAOYSA-N 1 2 190.202 1.511 50 0 in-vitro ADAALO CCOC(=O)c1cccc2[nH+]ccn12 38283365 167371766 /nfs/dbraw/zinc/37/17/66/167371766.db2.gz UHVVQICOKBGMQG-UHFFFAOYSA-N 1 2 190.202 1.511 50 0 in-vitro ADAALO CCOC(Cn1cc[nH+]c1)OCC 6658044 167379315 /nfs/dbraw/zinc/37/93/15/167379315.db2.gz UQTQTELOLYOJRS-UHFFFAOYSA-N 1 2 184.239 1.282 50 0 in-vitro ADAALO CCOC(OCC)n1cc[nH+]c1 13229557 167379993 /nfs/dbraw/zinc/37/99/93/167379993.db2.gz NNQBAGFIYBBAFL-UHFFFAOYSA-N 1 2 170.212 1.412 50 0 in-vitro ADAALO CCOCCc1cccc(C)[nH+]1 15886631 167395327 /nfs/dbraw/zinc/39/53/27/167395327.db2.gz BBGNOYYNCWSWSQ-UHFFFAOYSA-N 1 2 165.236 1.969 50 0 in-vitro ADAALO CCOCc1[nH]c[nH+]c1C 59987483 167398586 /nfs/dbraw/zinc/39/85/86/167398586.db2.gz VLFWPKLUJWMNNG-UHFFFAOYSA-N 1 2 140.186 1.255 50 0 ADAALO CCc1ccc([C@H]2COCC[NH2+]2)o1 68576044 167744903 /nfs/dbraw/zinc/74/49/03/167744903.db2.gz NUZROGSTBLQPSY-SECBINFHSA-N 1 2 181.235 1.503 50 0 in-vitro ADAALO CCc1ccc[nH+]c1C 967172 167755459 /nfs/dbraw/zinc/75/54/59/167755459.db2.gz ZZKDGABMFBCSRP-UHFFFAOYSA-N 1 2 121.183 1.952 50 0 ADAALO C[NH+](C)CC(=O)c1ccccc1O 32194589 167833260 /nfs/dbraw/zinc/83/32/60/167833260.db2.gz MHWBYNOGVODENP-UHFFFAOYSA-N 1 2 179.219 1.137 50 0 ADAALO CN(C)CC[NH2+]CCc1ccccc1 20477641 167836693 /nfs/dbraw/zinc/83/66/93/167836693.db2.gz WEJBWYZFAIDFQM-UHFFFAOYSA-N 1 2 192.306 1.380 50 0 in-vitro ADAALO CN(C)CC[NH2+]Cc1ccc(F)cc1 19582935 167838635 /nfs/dbraw/zinc/83/86/35/167838635.db2.gz DMHLMOUPTLMAJF-UHFFFAOYSA-N 1 2 196.269 1.477 50 0 in-vitro ADAALO CN(C)c1cccc([Si](C)(C)C)[nH+]1 195847548 167858171 /nfs/dbraw/zinc/85/81/71/167858171.db2.gz DEXVHGVWBZHWQC-UHFFFAOYSA-N 1 2 194.354 1.693 50 0 ADAALO C[NH2+]Cc1noc(C2CCCC2)n1 19090785 168025248 /nfs/dbraw/zinc/02/52/48/168025248.db2.gz AUNSEZAFBPKZDW-UHFFFAOYSA-N 1 2 181.239 1.447 50 0 ADAALO C[NH2+]Nc1ccccc1 39953629 168027306 /nfs/dbraw/zinc/02/73/06/168027306.db2.gz DHLFKRNCGLBPRR-UHFFFAOYSA-N 1 2 122.171 1.233 50 0 ADAALO C[NH2+]Cc1noc(C2CCC2)n1 19090802 168027381 /nfs/dbraw/zinc/02/73/81/168027381.db2.gz XXPOTQKEBKLJDA-UHFFFAOYSA-N 1 2 167.212 1.057 50 0 in-vitro ADAALO C[NH2+][C@@H](c1ccccc1)c1nnc[nH]1 83746674 168039662 /nfs/dbraw/zinc/03/96/62/168039662.db2.gz CFLFUDDQGYKDDV-VIFPVBQESA-N 1 2 188.234 1.114 50 0 ADAALO C[NH2+][C@H](c1ccccc1)c1nnc[nH]1 83746675 168055608 /nfs/dbraw/zinc/05/56/08/168055608.db2.gz CFLFUDDQGYKDDV-SECBINFHSA-N 1 2 188.234 1.114 50 0 ADAALO C[NH2+]c1ccc(OC)cc1N 5329190 168066200 /nfs/dbraw/zinc/06/62/00/168066200.db2.gz LJGJDFAHHABYEF-UHFFFAOYSA-N 1 2 152.197 1.319 50 0 ADAALO CNc1ccc2cccc(O)c2[nH+]1 19093681 168066374 /nfs/dbraw/zinc/06/63/74/168066374.db2.gz XBYZXLIEDQJISL-UHFFFAOYSA-N 1 2 174.203 1.982 50 0 in-vitro ADAALO CNc1ccc2[nH+]cccc2c1N 13282477 168067068 /nfs/dbraw/zinc/06/70/68/168067068.db2.gz VKTBLHRTAVWXIJ-UHFFFAOYSA-N 1 2 173.219 1.859 50 0 in-vitro ADAALO C[NH2+]c1ccc(OC)cc1OC 20041014 168067091 /nfs/dbraw/zinc/06/70/91/168067091.db2.gz YDMCFZAQNHLBSV-UHFFFAOYSA-N 1 2 167.208 1.746 50 0 in-vitro ADAALO CNc1ccc(OC)c[nH+]1 95829685 168067153 /nfs/dbraw/zinc/06/71/53/168067153.db2.gz UOROTVHBSPLIKV-UHFFFAOYSA-N 1 2 138.170 1.132 50 0 in-vitro ADAALO CNc1ccc2cc(N)ccc2[nH+]1 35343266 168067676 /nfs/dbraw/zinc/06/76/76/168067676.db2.gz BEMQTCZGJYRYHA-UHFFFAOYSA-N 1 2 173.219 1.859 50 0 in-vitro ADAALO CNc1ccc[nH+]c1C 39052000 168068966 /nfs/dbraw/zinc/06/89/66/168068966.db2.gz STLSDMWQIGIOTM-UHFFFAOYSA-N 1 2 122.171 1.432 50 0 ADAALO CNc1cccc[nH+]1 166987 168068998 /nfs/dbraw/zinc/06/89/98/168068998.db2.gz SVEUVITYHIHZQE-UHFFFAOYSA-N 1 2 108.144 1.123 50 0 in-vitro ADAALO CNc1cc[nH+]c2ccncc12 72266622 168069143 /nfs/dbraw/zinc/06/91/43/168069143.db2.gz LWYHQMKPGHIDIQ-UHFFFAOYSA-N 1 2 159.192 1.672 50 0 in-vitro ADAALO CNc1c[nH+]cc(C)c1 78453799 168069727 /nfs/dbraw/zinc/06/97/27/168069727.db2.gz UNVSIROLDZAQMW-UHFFFAOYSA-N 1 2 122.171 1.432 50 0 ADAALO CNc1c[nH+]ccc1C 14983208 168071060 /nfs/dbraw/zinc/07/10/60/168071060.db2.gz HJDXNIYRGXNPCP-UHFFFAOYSA-N 1 2 122.171 1.432 50 0 in-vitro ADAALO CNc1cn[nH+]c2ccccc12 5353872 168071234 /nfs/dbraw/zinc/07/12/34/168071234.db2.gz JQWMWQFXJCCGIH-UHFFFAOYSA-N 1 2 159.192 1.672 50 0 in-vitro ADAALO CNc1[nH+]cc(C(F)(F)F)cc1N 20286841 168072291 /nfs/dbraw/zinc/07/22/91/168072291.db2.gz RLRUNZFXEAZVIT-UHFFFAOYSA-N 1 2 191.156 1.724 50 0 in-vitro ADAALO CNc1[nH+]cccc1OC(C)C 14806947 168072407 /nfs/dbraw/zinc/07/24/07/168072407.db2.gz VWTYAZXLSMZYQU-UHFFFAOYSA-N 1 2 166.224 1.911 50 0 ADAALO CNc1[nH+]cccc1OC 26895946 168072939 /nfs/dbraw/zinc/07/29/39/168072939.db2.gz GOMBDEGBFABWLJ-UHFFFAOYSA-N 1 2 138.170 1.132 50 0 in-vitro ADAALO COC(=[NH2+])c1ccncc1 38000597 168076911 /nfs/dbraw/zinc/07/69/11/168076911.db2.gz NJHSZWGAZDIXPZ-UHFFFAOYSA-N 1 2 136.154 1.053 50 0 ADAALO COC(=[NH2+])c1cccnc1 37927972 168077558 /nfs/dbraw/zinc/07/75/58/168077558.db2.gz BQIHHVXYCMFSEV-UHFFFAOYSA-N 1 2 136.154 1.053 50 0 ADAALO COC(=O)CC[NH2+]c1ccc(O)cc1 39988314 168087529 /nfs/dbraw/zinc/08/75/29/168087529.db2.gz UABLHBNVYKMVKQ-UHFFFAOYSA-N 1 2 195.218 1.367 50 0 in-vitro ADAALO COC(=O)CCNc1cccc[nH+]1 332891 168088209 /nfs/dbraw/zinc/08/82/09/168088209.db2.gz CKZDJCJSSSCYFN-UHFFFAOYSA-N 1 2 180.207 1.057 50 0 in-vitro ADAALO COC(=O)Cc1cn2ccccc2[nH+]1 70451578 168099193 /nfs/dbraw/zinc/09/91/93/168099193.db2.gz JYLNTHWBFGFUDL-UHFFFAOYSA-N 1 2 190.202 1.050 50 0 ADAALO COC(=O)[C@@H]([NH3+])c1ccccc1C 34536894 168106821 /nfs/dbraw/zinc/10/68/21/168106821.db2.gz OHHVIUPROOQIPE-VIFPVBQESA-N 1 2 179.219 1.168 50 0 ADAALO COC(=O)[C@@H]([NH3+])c1ccccc1Cl 21983015 168106917 /nfs/dbraw/zinc/10/69/17/168106917.db2.gz UTWOZNRDJNWTPS-QMMMGPOBSA-N 1 2 199.637 1.513 50 0 in-vitro ADAALO COC(=O)[C@@H]([NH3+])c1ccc(C)c(C)c1 37459739 168107035 /nfs/dbraw/zinc/10/70/35/168107035.db2.gz GEPOPBIIYKSUQL-JTQLQIEISA-N 1 2 193.246 1.476 50 0 in-vitro ADAALO COC(=O)[C@@H]([NH3+])c1cc(C)cc(C)c1 49808726 168107401 /nfs/dbraw/zinc/10/74/01/168107401.db2.gz NDGBFTVILUJIBK-JTQLQIEISA-N 1 2 193.246 1.476 50 0 in-vitro ADAALO COC(=O)[C@@H]([NH3+])/C=C/c1ccccc1 91691802 168107465 /nfs/dbraw/zinc/10/74/65/168107465.db2.gz WBVYIQLNGYDBNF-JARNTUPDSA-N 1 2 191.230 1.200 50 0 in-vitro ADAALO COC(=O)[C@@H]([NH3+])c1cccc(C)c1 19093413 168107892 /nfs/dbraw/zinc/10/78/92/168107892.db2.gz HPQOSIYPZHTTTE-VIFPVBQESA-N 1 2 179.219 1.168 50 0 in-vitro ADAALO COC(=O)[C@@H]([NH3+])c1ccc(C)cc1 20247040 168108025 /nfs/dbraw/zinc/10/80/25/168108025.db2.gz KHUUENJNFACTSN-VIFPVBQESA-N 1 2 179.219 1.168 50 0 in-vitro ADAALO COC(=O)[C@@H]([NH3+])c1ccc(F)c(C)c1 50559055 168108042 /nfs/dbraw/zinc/10/80/42/168108042.db2.gz XBZDGNQGPQULMN-VIFPVBQESA-N 1 2 197.209 1.307 50 0 ADAALO COC(=O)[C@@H]([NH3+])c1cccc(Cl)c1 37459781 168108069 /nfs/dbraw/zinc/10/80/69/168108069.db2.gz MXKXDSBRKXFPGE-QMMMGPOBSA-N 1 2 199.637 1.513 50 0 in-vitro ADAALO COC(=O)[C@@H]([NH3+])c1ccc(Cl)cc1 20246689 168108263 /nfs/dbraw/zinc/10/82/63/168108263.db2.gz WEWZTDMEYWXSRG-QMMMGPOBSA-N 1 2 199.637 1.513 50 0 biogenic,in-vitro ADAALO COC(=O)[C@@H]([NH3+])c1c(C)cccc1C 95639352 168108431 /nfs/dbraw/zinc/10/84/31/168108431.db2.gz RYOZHJJAWOSTPE-JTQLQIEISA-N 1 2 193.246 1.476 50 0 biogenic,in-vitro ADAALO COC(=O)[C@@](C)([NH3+])c1ccc(F)cc1 37459600 168113044 /nfs/dbraw/zinc/11/30/44/168113044.db2.gz GZZDDWRZNGTTGO-JTQLQIEISA-N 1 2 197.209 1.173 50 0 ADAALO COC(=O)[C@@](C)([NH3+])c1ccccc1 34278680 168114536 /nfs/dbraw/zinc/11/45/36/168114536.db2.gz MPSVDCFUZLGFKX-JTQLQIEISA-N 1 2 179.219 1.034 50 0 biogenic,in-vitro ADAALO COC(=O)[C@H]([NH3+])c1ccc(F)c(C)c1 50559057 168118389 /nfs/dbraw/zinc/11/83/89/168118389.db2.gz XBZDGNQGPQULMN-SECBINFHSA-N 1 2 197.209 1.307 50 0 ADAALO COC(=O)[C@H]([NH3+])c1ccc(Cl)cc1 20246692 168118919 /nfs/dbraw/zinc/11/89/19/168118919.db2.gz WEWZTDMEYWXSRG-MRVPVSSYSA-N 1 2 199.637 1.513 50 0 biogenic,in-vitro ADAALO COC(=O)[C@H]([NH3+])c1ccc(C)c(C)c1 37459740 168119023 /nfs/dbraw/zinc/11/90/23/168119023.db2.gz GEPOPBIIYKSUQL-SNVBAGLBSA-N 1 2 193.246 1.476 50 0 in-vitro ADAALO COC(=O)[C@H]([NH3+])c1c(C)cccc1C 95639648 168119314 /nfs/dbraw/zinc/11/93/14/168119314.db2.gz RYOZHJJAWOSTPE-SNVBAGLBSA-N 1 2 193.246 1.476 50 0 biogenic,in-vitro ADAALO COC(=O)[C@H]([NH3+])c1ccc(C)cc1 20247043 168119502 /nfs/dbraw/zinc/11/95/02/168119502.db2.gz KHUUENJNFACTSN-SECBINFHSA-N 1 2 179.219 1.168 50 0 in-vitro ADAALO COC(=O)[C@H]([NH3+])c1cc(C)cc(C)c1 38950731 168119593 /nfs/dbraw/zinc/11/95/93/168119593.db2.gz NDGBFTVILUJIBK-SNVBAGLBSA-N 1 2 193.246 1.476 50 0 in-vitro ADAALO COC(=O)[C@H]([NH3+])c1cccc(Cl)c1 37459780 168120096 /nfs/dbraw/zinc/12/00/96/168120096.db2.gz MXKXDSBRKXFPGE-MRVPVSSYSA-N 1 2 199.637 1.513 50 0 in-vitro ADAALO COC(=O)[C@H]([NH3+])c1ccccc1C 34536895 168121098 /nfs/dbraw/zinc/12/10/98/168121098.db2.gz OHHVIUPROOQIPE-SECBINFHSA-N 1 2 179.219 1.168 50 0 ADAALO COC(=O)[C@H]([NH3+])c1ccccc1Cl 21982882 168121193 /nfs/dbraw/zinc/12/11/93/168121193.db2.gz UTWOZNRDJNWTPS-MRVPVSSYSA-N 1 2 199.637 1.513 50 0 in-vitro ADAALO COC(=O)[C@H]([NH3+])c1cccc(C)c1 19093415 168121350 /nfs/dbraw/zinc/12/13/50/168121350.db2.gz HPQOSIYPZHTTTE-SECBINFHSA-N 1 2 179.219 1.168 50 0 in-vitro ADAALO COC(=O)[C@](C)([NH3+])c1ccccc1 34278681 168124504 /nfs/dbraw/zinc/12/45/04/168124504.db2.gz MPSVDCFUZLGFKX-SNVBAGLBSA-N 1 2 179.219 1.034 50 0 biogenic,in-vitro ADAALO COC(=O)[C@](C)([NH3+])c1ccc(F)cc1 37459599 168124824 /nfs/dbraw/zinc/12/48/24/168124824.db2.gz GZZDDWRZNGTTGO-SNVBAGLBSA-N 1 2 197.209 1.173 50 0 ADAALO COC(=O)c1c(OC)cc(C)[nH+]c1C 3140990 168126454 /nfs/dbraw/zinc/12/64/54/168126454.db2.gz NYDSIFDFFJQPAN-UHFFFAOYSA-N 1 2 195.218 1.494 50 0 ADAALO COC(=O)c1ccc2[nH+]c(C)cn2c1 61997467 168132517 /nfs/dbraw/zinc/13/25/17/168132517.db2.gz QUGDRECJYGCLIY-UHFFFAOYSA-N 1 2 190.202 1.429 50 0 ADAALO COC(=O)c1ccc2[nH+]ccn2c1 3884293 168132546 /nfs/dbraw/zinc/13/25/46/168132546.db2.gz BTDBMFODXFTFIL-UHFFFAOYSA-N 1 2 176.175 1.121 50 0 in-vitro ADAALO COC(=O)c1cccc2[nH+]ccn12 36533468 168134032 /nfs/dbraw/zinc/13/40/32/168134032.db2.gz HDJQUCDRHCVPEQ-UHFFFAOYSA-N 1 2 176.175 1.121 50 0 in-vitro ADAALO COC(=O)c1ccn2cc[nH+]c2c1 34465626 168134863 /nfs/dbraw/zinc/13/48/63/168134863.db2.gz KYHRVKMXYXBEQN-UHFFFAOYSA-N 1 2 176.175 1.121 50 0 in-vitro ADAALO COC(=O)c1c[nH+]cc2cc[nH]c12 89220892 168136488 /nfs/dbraw/zinc/13/64/88/168136488.db2.gz VZVBUBKEQRJPGF-UHFFFAOYSA-N 1 2 176.175 1.350 50 0 ADAALO COC1=[NH+]c2ccccc2C1=CNO 12416795 168145821 /nfs/dbraw/zinc/14/58/21/168145821.db2.gz BYMJHEICKZMBKO-SOFGYWHQSA-N 1 2 190.202 1.696 50 0 ADAALO COCC1=[NH+]Cc2ccccc2N1 68575456 168150724 /nfs/dbraw/zinc/15/07/24/168150724.db2.gz VHAFWUDSWAGTJW-UHFFFAOYSA-N 1 2 176.219 1.466 50 0 in-vitro ADAALO COCCN1CCc2cc([NH3+])ccc21 19875032 168163266 /nfs/dbraw/zinc/16/32/66/168163266.db2.gz LGQKGYKWJIAFHX-UHFFFAOYSA-N 1 2 192.262 1.278 50 0 ADAALO COCCNc1cccc[nH+]1 20564712 168170710 /nfs/dbraw/zinc/17/07/10/168170710.db2.gz HZEABVMPVQAGFY-UHFFFAOYSA-N 1 2 152.197 1.140 50 0 ADAALO COCCc1cccc(C)[nH+]1 1640037 168174400 /nfs/dbraw/zinc/17/44/00/168174400.db2.gz ZKQBRFRQZNYNQI-UHFFFAOYSA-N 1 2 151.209 1.579 50 0 in-vitro ADAALO COCCc1cc(C)cc[nH+]1 15782002 168174982 /nfs/dbraw/zinc/17/49/82/168174982.db2.gz AVLYVJIXCPQDTA-UHFFFAOYSA-N 1 2 151.209 1.579 50 0 ADAALO COCCc1[nH]c2ccccc2[nH+]1 53731521 168176949 /nfs/dbraw/zinc/17/69/49/168176949.db2.gz ZXZMNNDOMUGBJS-UHFFFAOYSA-N 1 2 176.219 1.752 50 0 in-vitro ADAALO COCCn1c(C)[nH+]c2ccccc21 11535660 168177364 /nfs/dbraw/zinc/17/73/64/168177364.db2.gz AXTAZNRLRJLLLE-UHFFFAOYSA-N 1 2 190.246 1.991 50 0 ADAALO COC[C@@H](C)Nc1ccc[nH+]c1C 85712236 168183099 /nfs/dbraw/zinc/18/30/99/168183099.db2.gz CHQJUWARSDFVMS-MRVPVSSYSA-N 1 2 180.251 1.837 50 0 ADAALO COC[C@H](C)Nc1ccc[nH+]c1C 85712234 168189674 /nfs/dbraw/zinc/18/96/74/168189674.db2.gz CHQJUWARSDFVMS-QMMMGPOBSA-N 1 2 180.251 1.837 50 0 ADAALO COCc1nc([C@H]2CCCC[NH2+]2)no1 19686270 168195903 /nfs/dbraw/zinc/19/59/03/168195903.db2.gz KFGABRNEBXWUNS-SSDOTTSWSA-N 1 2 197.238 1.031 50 0 ADAALO COCc1nc([C@@H]2CCCC[NH2+]2)no1 19686268 168195941 /nfs/dbraw/zinc/19/59/41/168195941.db2.gz KFGABRNEBXWUNS-ZETCQYMHSA-N 1 2 197.238 1.031 50 0 ADAALO COCc1[nH]c2ccc(N)cc2[nH+]1 19476657 168196353 /nfs/dbraw/zinc/19/63/53/168196353.db2.gz OZVCPSYMAUVHNG-UHFFFAOYSA-N 1 2 177.207 1.292 50 0 ADAALO CO[C@@H]1CCc2[nH+]cccc2C1 71774358 168208193 /nfs/dbraw/zinc/20/81/93/168208193.db2.gz QQIJYVKWWFFWMC-SECBINFHSA-N 1 2 163.220 1.585 50 0 ADAALO CO[C@@H]1C[C@H](C)[NH+]=C(SC)N1C 500784 168209827 /nfs/dbraw/zinc/20/98/27/168209827.db2.gz ZPVLYCOIFHJJRZ-NKWVEPMBSA-N 1 2 188.296 1.402 50 0 ADAALO CO[C@@H]1C[C@@H](C)[NH+]=C(SC)N1C 500785 168210115 /nfs/dbraw/zinc/21/01/15/168210115.db2.gz ZPVLYCOIFHJJRZ-RNFRBKRXSA-N 1 2 188.296 1.402 50 0 ADAALO CO[C@H]1C[C@@H](C)[NH+]=C(SC)N1C 500787 168218221 /nfs/dbraw/zinc/21/82/21/168218221.db2.gz ZPVLYCOIFHJJRZ-RQJHMYQMSA-N 1 2 188.296 1.402 50 0 ADAALO CO[C@H]1CCc2[nH+]cccc2C1 71774359 168218851 /nfs/dbraw/zinc/21/88/51/168218851.db2.gz QQIJYVKWWFFWMC-VIFPVBQESA-N 1 2 163.220 1.585 50 0 ADAALO CO[C@H]1C[C@H](C)[NH+]=C(SC)N1C 500786 168220158 /nfs/dbraw/zinc/22/01/58/168220158.db2.gz ZPVLYCOIFHJJRZ-BQBZGAKWSA-N 1 2 188.296 1.402 50 0 ADAALO COc1c(C)c[nH+]c(CN(C)C)c1C 12481433 168223321 /nfs/dbraw/zinc/22/33/21/168223321.db2.gz YWLJNUAYBRWEJY-UHFFFAOYSA-N 1 2 194.278 1.769 50 0 in-vitro ADAALO COc1c(C)c[nH+]c(C=O)c1C 49581940 168223734 /nfs/dbraw/zinc/22/37/34/168223734.db2.gz NDJIJFXLFOPISB-UHFFFAOYSA-N 1 2 165.192 1.520 50 0 in-vitro ADAALO COc1cc(N(C)C)ccc1[NH3+] 5479623 168235026 /nfs/dbraw/zinc/23/50/26/168235026.db2.gz PXABZNHUEJWLMA-UHFFFAOYSA-N 1 2 166.224 1.343 50 0 in-vitro ADAALO COc1cc(N)[nH+]cc1Cl 38530089 168236812 /nfs/dbraw/zinc/23/68/12/168236812.db2.gz FXVNVJFNMIOKOL-UHFFFAOYSA-N 1 2 158.588 1.326 50 0 ADAALO COc1cc2c(cc1O)C=[NH+]CC2 4262163 168240217 /nfs/dbraw/zinc/24/02/17/168240217.db2.gz UQBWYWCIBNWMPI-UHFFFAOYSA-N 1 2 177.203 1.376 50 0 in-vitro ADAALO COc1cc2c(c(OC)c1)[NH2+]CC2 37116762 168240492 /nfs/dbraw/zinc/24/04/92/168240492.db2.gz IETAQEIOCLJARC-UHFFFAOYSA-N 1 2 179.219 1.672 50 0 ADAALO COc1cc2c(cc1OC)CC[NH+]=C2 4030007 168241390 /nfs/dbraw/zinc/24/13/90/168241390.db2.gz NSLJVQUDZCZJLK-UHFFFAOYSA-N 1 2 191.230 1.679 50 0 biogenic,in-vitro ADAALO COc1cc2[nH]ccc2c[nH+]1 14985685 168241685 /nfs/dbraw/zinc/24/16/85/168241685.db2.gz NJYHZMQGTQOAJJ-UHFFFAOYSA-N 1 2 148.165 1.572 50 0 in-vitro ADAALO COc1cc2[nH]c[nH+]c2cc1OC 2566792 168242004 /nfs/dbraw/zinc/24/20/04/168242004.db2.gz BTWUUHKQHOSMIN-UHFFFAOYSA-N 1 2 178.191 1.580 50 0 in-vitro ADAALO COc1ccc(-n2cc[nH+]c2)cc1 403105 168242767 /nfs/dbraw/zinc/24/27/67/168242767.db2.gz XNLOIFUGGCCEQX-UHFFFAOYSA-N 1 2 174.203 1.881 50 0 in-vitro ADAALO COc1cc2cc[nH+]cc2cc1O 173273 168242854 /nfs/dbraw/zinc/24/28/54/168242854.db2.gz XBFVDMIXKWTTFA-UHFFFAOYSA-N 1 2 175.187 1.949 50 0 in-vitro ADAALO COc1ccc(N)c2c[nH+]ccc12 35332981 168254086 /nfs/dbraw/zinc/25/40/86/168254086.db2.gz NSZPPRZWRKJASB-UHFFFAOYSA-N 1 2 174.203 1.826 50 0 ADAALO COc1ccc2c(c1)C[NH2+]CS2 95079419 168261049 /nfs/dbraw/zinc/26/10/49/168261049.db2.gz KMYDYHSUBQFSRV-UHFFFAOYSA-N 1 2 181.260 1.848 50 0 ADAALO COc1ccc2c(c1)[nH+]cn2C 5331246 168265330 /nfs/dbraw/zinc/26/53/30/168265330.db2.gz HQACNRVQEIYCKZ-UHFFFAOYSA-N 1 2 162.192 1.582 50 0 ADAALO COc1ccc2[nH]c(C)[nH+]c2c1 9940391 168265872 /nfs/dbraw/zinc/26/58/72/168265872.db2.gz KNQUHMCADKEUNP-UHFFFAOYSA-N 1 2 162.192 1.880 50 0 ADAALO COc1ccc2[nH]c[nH+]c2c1 5424660 168266253 /nfs/dbraw/zinc/26/62/53/168266253.db2.gz ILMHAGCURJPNRZ-UHFFFAOYSA-N 1 2 148.165 1.572 50 0 in-vivo ADAALO COc1ccc2[nH]c(CCO)[nH+]c2c1 75976620 168266402 /nfs/dbraw/zinc/26/64/02/168266402.db2.gz CARPLXRQZVWACU-UHFFFAOYSA-N 1 2 192.218 1.106 50 0 ADAALO COc1ccc2[nH]c[nH+]c2c1C 95924638 168266472 /nfs/dbraw/zinc/26/64/72/168266472.db2.gz AATWEYWNIHXOFA-UHFFFAOYSA-N 1 2 162.192 1.880 50 0 in-vitro ADAALO COc1ccc2[nH+]ccc(NN)c2c1 32099464 168266579 /nfs/dbraw/zinc/26/65/79/168266579.db2.gz JMSTXGKKPCBKCO-UHFFFAOYSA-N 1 2 189.218 1.529 50 0 in-vitro ADAALO COc1cccc2c(N)cc[nH+]c12 14987947 168273833 /nfs/dbraw/zinc/27/38/33/168273833.db2.gz QMBPJEIUEYDRGP-UHFFFAOYSA-N 1 2 174.203 1.826 50 0 in-vitro ADAALO COc1ccccc1-n1cc[nH+]c1 4632180 168277070 /nfs/dbraw/zinc/27/70/70/168277070.db2.gz UFXRSQDZZKCBBQ-UHFFFAOYSA-N 1 2 174.203 1.881 50 0 ADAALO COc1ccn2cc(C)[nH+]c2c1 89201683 168277859 /nfs/dbraw/zinc/27/78/59/168277859.db2.gz SSDOUVIAMCJMNJ-UHFFFAOYSA-N 1 2 162.192 1.651 50 0 ADAALO COc1ccn2cc[nH+]c2c1 39079870 168278203 /nfs/dbraw/zinc/27/82/03/168278203.db2.gz JARHRSPZSZITEF-UHFFFAOYSA-N 1 2 148.165 1.343 50 0 in-vitro ADAALO COc1cc[nH+]cc1OC 336698 168279253 /nfs/dbraw/zinc/27/92/53/168279253.db2.gz OSSPPRKJEQZZQH-UHFFFAOYSA-N 1 2 139.154 1.099 50 0 in-vitro ADAALO COc1cc[nH+]c2cc[nH]c12 44713015 168280156 /nfs/dbraw/zinc/28/01/56/168280156.db2.gz QIJRLASLGKGDEG-UHFFFAOYSA-N 1 2 148.165 1.572 50 0 in-vitro ADAALO COc1cc[nH+]cc1 330918 168280299 /nfs/dbraw/zinc/28/02/99/168280299.db2.gz XQABVLBGNWBWIV-UHFFFAOYSA-N 1 2 109.128 1.090 50 0 ADAALO COc1c[nH+]c2c(c1)CCCN2 225520714 168281171 /nfs/dbraw/zinc/28/11/71/168281171.db2.gz YBTAVFRLOHQFEL-UHFFFAOYSA-N 1 2 164.208 1.448 50 0 ADAALO COc1[nH+]ccc2c1ccn2C 98213564 168287392 /nfs/dbraw/zinc/28/73/92/168287392.db2.gz JLZVGBFCHKXXDU-UHFFFAOYSA-N 1 2 162.192 1.582 50 0 ADAALO COc1[nH+]ccc2cc(N)ccc12 95628737 168287494 /nfs/dbraw/zinc/28/74/94/168287494.db2.gz IRVZMXJKUUYKDG-UHFFFAOYSA-N 1 2 174.203 1.826 50 0 in-vitro ADAALO COc1[nH+]ccc2[nH]ccc12 14985698 168287807 /nfs/dbraw/zinc/28/78/07/168287807.db2.gz LNIKWYIVQUDQTM-UHFFFAOYSA-N 1 2 148.165 1.572 50 0 in-vitro ADAALO CSC(=[NH2+])c1ccncc1 35604925 168297138 /nfs/dbraw/zinc/29/71/38/168297138.db2.gz UDAMIGSWDAAIOA-UHFFFAOYSA-N 1 2 152.222 1.770 50 0 ADAALO CSC(=[NH2+])c1cccnc1 35604923 168297651 /nfs/dbraw/zinc/29/76/51/168297651.db2.gz NJSKQJQQIAFDHU-UHFFFAOYSA-N 1 2 152.222 1.770 50 0 ADAALO CSCc1cc[nH+]c(N)c1 34027339 168304919 /nfs/dbraw/zinc/30/49/19/168304919.db2.gz UQSOFBRAWXUTLJ-UHFFFAOYSA-N 1 2 154.238 1.527 50 0 in-vitro ADAALO CSc1ccc(N)[nH+]c1 34493567 168310540 /nfs/dbraw/zinc/31/05/40/168310540.db2.gz UCPYHIQIDQTSRU-UHFFFAOYSA-N 1 2 140.211 1.386 50 0 ADAALO CSc1ccc[nH+]c1N 39051061 168312982 /nfs/dbraw/zinc/31/29/82/168312982.db2.gz FODHGTMFSOOZEY-UHFFFAOYSA-N 1 2 140.211 1.386 50 0 in-vitro ADAALO CSc1nc(N)cc(C)[nH+]1 330468 168313779 /nfs/dbraw/zinc/31/37/79/168313779.db2.gz VSWNFVWHRRUHMM-UHFFFAOYSA-N 1 2 155.226 1.089 50 0 ADAALO CSc1nc(N(C)C)cc(C)[nH+]1 9028111 168314007 /nfs/dbraw/zinc/31/40/07/168314007.db2.gz KCKYIYULUDUYMR-UHFFFAOYSA-N 1 2 183.280 1.573 50 0 ADAALO CSc1[nH+]cnc2c1cnn2C 40034455 168316121 /nfs/dbraw/zinc/31/61/21/168316121.db2.gz IYMAZNSSOSJCIG-UHFFFAOYSA-N 1 2 180.236 1.085 50 0 ADAALO C[C@@H]([NH2+]C1CC1)C(=O)OC(C)(C)C 83824027 168378214 /nfs/dbraw/zinc/37/82/14/168378214.db2.gz SFAKZGKYNSDTOR-SSDOTTSWSA-N 1 2 185.267 1.469 50 0 ADAALO C[C@@H]([NH2+]CC(F)F)c1cnn(C)c1 47474215 168381696 /nfs/dbraw/zinc/38/16/96/168381696.db2.gz CZEODANSELVHHC-ZCFIWIBFSA-N 1 2 189.209 1.336 50 0 ADAALO C[C@@H](O)Cc1[nH]c2ccccc2[nH+]1 67350987 168397455 /nfs/dbraw/zinc/39/74/55/168397455.db2.gz SZRHHTDXMBPFEU-SSDOTTSWSA-N 1 2 176.219 1.486 50 0 ADAALO C[C@@H](O)c1ccc(-n2cc[nH+]c2)cc1 1395787 168399582 /nfs/dbraw/zinc/39/95/82/168399582.db2.gz ZILVMLWWVGDAHG-SECBINFHSA-N 1 2 188.230 1.926 50 0 ADAALO C[NH+]1C=CC(=CN=O)C=C1 136075052 343974561 /nfs/dbraw/zinc/97/45/61/343974561.db2.gz RYQHXWDFNMMYSD-UHFFFAOYSA-N 1 2 136.154 1.610 50 0 ADAALO C[C@]([NH3+])(C1CC1)C(F)(F)F 71790788 168682359 /nfs/dbraw/zinc/68/23/59/168682359.db2.gz OUONWDBVSAWBDK-YFKPBYRVSA-N 1 2 153.147 1.676 50 0 in-vitro ADAALO Cc1c(N)cc[nH+]c1Br 39258450 168714091 /nfs/dbraw/zinc/71/40/91/168714091.db2.gz NYMGGRYETCRBSP-UHFFFAOYSA-N 1 2 187.040 1.735 50 0 in-vitro ADAALO Cc1cc(C)[nH+]c(CO)c1 5330608 168749711 /nfs/dbraw/zinc/74/97/11/168749711.db2.gz VKQZCYMDNLIADD-UHFFFAOYSA-N 1 2 137.182 1.191 50 0 in-vitro ADAALO Cc1cccc(CCCOCCO)[nH+]1 15906887 168863825 /nfs/dbraw/zinc/86/38/25/168863825.db2.gz OIUHSFKEXYXWSD-UHFFFAOYSA-N 1 2 195.262 1.332 50 0 ADAALO Cc1cc[nH+]c2c1C(=O)CCN2 32915110 168892140 /nfs/dbraw/zinc/89/21/40/168892140.db2.gz UDEOSBPIOUCAJP-UHFFFAOYSA-N 1 2 162.192 1.388 50 0 ADAALO Cc1cn2ccccc2[nH+]1 151684 168899844 /nfs/dbraw/zinc/89/98/44/168899844.db2.gz BZACBBRLMWHCNM-UHFFFAOYSA-N 1 2 132.166 1.643 50 0 in-vitro ADAALO Cc1noc([C@@H]([NH3+])c2ccccc2)n1 21043273 169000662 /nfs/dbraw/zinc/00/06/62/169000662.db2.gz MTNULYNTHZLDJX-VIFPVBQESA-N 1 2 189.218 1.426 50 0 in-vitro ADAALO Cc1noc([C@H]([NH3+])c2ccccc2)n1 21043278 169002980 /nfs/dbraw/zinc/00/29/80/169002980.db2.gz MTNULYNTHZLDJX-SECBINFHSA-N 1 2 189.218 1.426 50 0 in-vitro ADAALO Cl/C=C/C[NH+]1CCOCC1 41363586 169016565 /nfs/dbraw/zinc/01/65/65/169016565.db2.gz ZKGAOLQUILWYKQ-OWOJBTEDSA-N 1 2 161.632 1.071 50 0 ADAALO Clc1ccc(-n2cc[nH+]c2)nn1 64998 169021033 /nfs/dbraw/zinc/02/10/33/169021033.db2.gz VAJLJRMHTTUOFQ-UHFFFAOYSA-N 1 2 180.598 1.316 50 0 in-vitro ADAALO Clc1cc2[nH+]ccn2cn1 77054735 169021595 /nfs/dbraw/zinc/02/15/95/169021595.db2.gz KMTAQISQHMXAQG-UHFFFAOYSA-N 1 2 153.572 1.383 50 0 in-vitro ADAALO Clc1cc(-n2cc[nH+]c2)ccn1 68591765 169021709 /nfs/dbraw/zinc/02/17/09/169021709.db2.gz YZPODHNWIOMTGC-UHFFFAOYSA-N 1 2 179.610 1.921 50 0 in-vitro ADAALO Clc1cc(-n2cc[nH+]c2)ncn1 2381628 169022518 /nfs/dbraw/zinc/02/25/18/169022518.db2.gz BOBHIPMYQAROLL-UHFFFAOYSA-N 1 2 180.598 1.316 50 0 in-vitro ADAALO Clc1ccc2[nH+]ccn2c1 170151 169022778 /nfs/dbraw/zinc/02/27/78/169022778.db2.gz XQEGYCZJSVFGEE-UHFFFAOYSA-N 1 2 152.584 1.988 50 0 in-vitro ADAALO Clc1ccc(Cn2cc[nH+]c2)cn1 1385152 169023256 /nfs/dbraw/zinc/02/32/56/169023256.db2.gz SIJYMRYEGFGOJP-UHFFFAOYSA-N 1 2 193.637 1.980 50 0 in-vitro ADAALO Clc1cccc(-n2cc[nH+]c2)n1 82461685 169024340 /nfs/dbraw/zinc/02/43/40/169024340.db2.gz FHSWRVADNUDLFR-UHFFFAOYSA-N 1 2 179.610 1.921 50 0 ADAALO Clc1ccccc1C[NH2+]C1COC1 71792157 169024397 /nfs/dbraw/zinc/02/43/97/169024397.db2.gz MWKLFUTXXQJRKZ-UHFFFAOYSA-N 1 2 197.665 1.828 50 0 ADAALO Clc1ccnc(-n2cc[nH+]c2)n1 19926756 169024722 /nfs/dbraw/zinc/02/47/22/169024722.db2.gz DCQGLKJULMYXAV-UHFFFAOYSA-N 1 2 180.598 1.316 50 0 ADAALO Clc1ccn2cc[nH+]c2c1 38339253 169025215 /nfs/dbraw/zinc/02/52/15/169025215.db2.gz NGHRUBVFDAKWBC-UHFFFAOYSA-N 1 2 152.584 1.988 50 0 in-vitro ADAALO Clc1cccc2[nH+]ccn12 51971036 169025330 /nfs/dbraw/zinc/02/53/30/169025330.db2.gz BSDNWDAKIVSEAV-UHFFFAOYSA-N 1 2 152.584 1.988 50 0 in-vitro ADAALO Clc1cc[nH+]c2c1CCN2 204579775 169026163 /nfs/dbraw/zinc/02/61/63/169026163.db2.gz QXXUKYBYUQZGHN-UHFFFAOYSA-N 1 2 154.600 1.703 50 0 in-vitro ADAALO Clc1cncc(-n2cc[nH+]c2)n1 16677894 169026617 /nfs/dbraw/zinc/02/66/17/169026617.db2.gz HHEPEXVSWGTIPS-UHFFFAOYSA-N 1 2 180.598 1.316 50 0 in-vitro ADAALO Clc1nccc2[nH+]ccn12 64033826 169027280 /nfs/dbraw/zinc/02/72/80/169027280.db2.gz OJBUAPPCTMEOSX-UHFFFAOYSA-N 1 2 153.572 1.383 50 0 ADAALO Clc1nccn2c[nH+]cc12 65240158 169027681 /nfs/dbraw/zinc/02/76/81/169027681.db2.gz AFQLYSHHYYOVDJ-UHFFFAOYSA-N 1 2 153.572 1.383 50 0 in-vitro ADAALO Clc1nccc(-n2cc[nH+]c2)n1 19926738 169028556 /nfs/dbraw/zinc/02/85/56/169028556.db2.gz AJNAMVHKXSFJFJ-UHFFFAOYSA-N 1 2 180.598 1.316 50 0 ADAALO Cn1c(CCCO)[nH+]c2ccccc21 11535656 169032293 /nfs/dbraw/zinc/03/22/93/169032293.db2.gz DFIWBBQMDHDFAS-UHFFFAOYSA-N 1 2 190.246 1.498 50 0 in-vitro ADAALO Cn1c(N)[nH+]c2c(F)cccc21 37421061 169032317 /nfs/dbraw/zinc/03/23/17/169032317.db2.gz HZIBSZDHRLAIOV-UHFFFAOYSA-N 1 2 165.171 1.295 50 0 in-vitro ADAALO Cn1c(CCO)[nH+]c2ccccc21 8786060 169033580 /nfs/dbraw/zinc/03/35/80/169033580.db2.gz KGMYIIACRRXXIA-UHFFFAOYSA-N 1 2 176.219 1.108 50 0 in-vitro ADAALO Cn1cc(-c2cc[nH+]c(N)c2)cn1 66309162 169035485 /nfs/dbraw/zinc/03/54/85/169035485.db2.gz PVYZUXOGLHKDPR-UHFFFAOYSA-N 1 2 174.207 1.064 50 0 ADAALO Cn1ccc2ccc(N)[nH+]c21 215598449 169047984 /nfs/dbraw/zinc/04/79/84/169047984.db2.gz KWZMJNRMOMFWHW-UHFFFAOYSA-N 1 2 147.181 1.156 50 0 in-vitro ADAALO Cn1cc[nH+]c1-c1cccc(N)c1 20217456 169051614 /nfs/dbraw/zinc/05/16/14/169051614.db2.gz FDXRWEXMHPODFN-UHFFFAOYSA-N 1 2 173.219 1.669 50 0 ADAALO Cn1cc[nH+]c1-c1cccnc1 41167512 169051943 /nfs/dbraw/zinc/05/19/43/169051943.db2.gz HGLHZTOYJKZEBP-UHFFFAOYSA-N 1 2 159.192 1.482 50 0 ADAALO Cn1cc[nH+]c1-c1ccccc1O 40448420 169052304 /nfs/dbraw/zinc/05/23/04/169052304.db2.gz CLROAKSNPWGIEW-UHFFFAOYSA-N 1 2 174.203 1.793 50 0 ADAALO Cn1cc[nH+]c1-c1ccc(N)cc1 37974177 169052642 /nfs/dbraw/zinc/05/26/42/169052642.db2.gz NVNMCWWSSZFLCY-UHFFFAOYSA-N 1 2 173.219 1.669 50 0 ADAALO Cn1cc[nH+]c1[C@H]1CCCC(=O)C1 70737779 169053258 /nfs/dbraw/zinc/05/32/58/169053258.db2.gz AWGHPQAZHCPYFZ-QMMMGPOBSA-N 1 2 178.235 1.647 50 0 in-vitro ADAALO Cn1cc[nH+]c1[C@@H]1CCCC(=O)C1 70737778 169053796 /nfs/dbraw/zinc/05/37/96/169053796.db2.gz AWGHPQAZHCPYFZ-MRVPVSSYSA-N 1 2 178.235 1.647 50 0 in-vitro ADAALO Cn1c[nH+]c(C2CC2)c1 95743231 169055264 /nfs/dbraw/zinc/05/52/64/169055264.db2.gz WSMJRGQWZDXEJO-UHFFFAOYSA-N 1 2 122.171 1.298 50 0 ADAALO Cn1c[nH+]c2c(N)cccc21 1420662 169055339 /nfs/dbraw/zinc/05/53/39/169055339.db2.gz ZMGUPDYARSYEFP-UHFFFAOYSA-N 1 2 147.181 1.156 50 0 ADAALO Cn1c[nH+]cc1-c1ccc(N)cc1 82587719 169057116 /nfs/dbraw/zinc/05/71/16/169057116.db2.gz ZVCRMIZNTPKIBX-UHFFFAOYSA-N 1 2 173.219 1.669 50 0 in-vitro ADAALO Cn1c[nH+]c2ccc(N)cc21 12481829 169057312 /nfs/dbraw/zinc/05/73/12/169057312.db2.gz AYZALFCBEKQGRT-UHFFFAOYSA-N 1 2 147.181 1.156 50 0 in-vitro ADAALO Cn1c[nH+]cc1-c1ccc(O)cc1 39309052 169057587 /nfs/dbraw/zinc/05/75/87/169057587.db2.gz ZZEWZUAQRIWGNQ-UHFFFAOYSA-N 1 2 174.203 1.793 50 0 in-vitro ADAALO Cn1c[nH+]cc1[C@@H](O)c1ccccc1 246379 169057736 /nfs/dbraw/zinc/05/77/36/169057736.db2.gz ILQYKODRGSLVFG-NSHDSACASA-N 1 2 188.230 1.502 50 0 ADAALO Cn1c[nH+]cc1[C@H](O)c1ccccc1 246377 169057839 /nfs/dbraw/zinc/05/78/39/169057839.db2.gz ILQYKODRGSLVFG-LLVKDONJSA-N 1 2 188.230 1.502 50 0 ADAALO Cn1c[nH+]c2ccc(F)c(F)c21 74937778 169058130 /nfs/dbraw/zinc/05/81/30/169058130.db2.gz PFYZSWKRVVPXTN-UHFFFAOYSA-N 1 2 168.146 1.852 50 0 in-vitro ADAALO Cn1c[nH+]cc1NC(=O)OC(C)(C)C 32194416 169058380 /nfs/dbraw/zinc/05/83/80/169058380.db2.gz PEKVFQUSUDBNKI-UHFFFAOYSA-N 1 2 197.238 1.767 50 0 in-vitro ADAALO Cn1c[nH+]c2ccc(O)cc21 75538134 169058432 /nfs/dbraw/zinc/05/84/32/169058432.db2.gz LPSCFCRUNJXWME-UHFFFAOYSA-N 1 2 148.165 1.279 50 0 ADAALO Cn1c[nH+]c2cc(O)ccc21 369537 169058753 /nfs/dbraw/zinc/05/87/53/169058753.db2.gz NDDDURSMVVKBTL-UHFFFAOYSA-N 1 2 148.165 1.279 50 0 in-vitro ADAALO FC(F)(F)Cc1c[nH]c[nH+]1 30714975 169070969 /nfs/dbraw/zinc/07/09/69/169070969.db2.gz DDEDHCFGWVZEKG-UHFFFAOYSA-N 1 2 150.103 1.515 50 0 ADAALO FC(F)(F)[C@@H]1[NH2+]C[C@H]2C[C@H]21 52507695 169072286 /nfs/dbraw/zinc/07/22/86/169072286.db2.gz HBRBRBLVWXHRHJ-UOWFLXDJSA-N 1 2 151.131 1.157 50 0 ADAALO FC(F)(F)c1cc2[nH+]ccn2cn1 95756284 169072612 /nfs/dbraw/zinc/07/26/12/169072612.db2.gz YBQOWXUEINFDJO-UHFFFAOYSA-N 1 2 187.124 1.748 50 0 ADAALO FC(F)(F)[C@H]1CCC[NH2+]1 2506707 169073035 /nfs/dbraw/zinc/07/30/35/169073035.db2.gz VINAMCOZNJHNIH-SCSAIBSYSA-N 1 2 139.120 1.301 50 0 in-vitro ADAALO FC(F)(F)[C@@H]1[NH2+]C[C@@H]2C[C@@H]21 52507699 169073084 /nfs/dbraw/zinc/07/30/84/169073084.db2.gz HBRBRBLVWXHRHJ-VAYJURFESA-N 1 2 151.131 1.157 50 0 ADAALO FC(F)(F)[C@H]1[NH2+]C[C@@H]2C[C@H]12 101258285 169073146 /nfs/dbraw/zinc/07/31/46/169073146.db2.gz HBRBRBLVWXHRHJ-YUPRTTJUSA-N 1 2 151.131 1.157 50 0 ADAALO FC(F)C[NH2+]Cc1cccnc1 37755831 169074363 /nfs/dbraw/zinc/07/43/63/169074363.db2.gz IZQAMADABUKNJQ-UHFFFAOYSA-N 1 2 172.178 1.436 50 0 in-vitro ADAALO FC1(F)[C@H]2[NH2+]CCC[C@H]21 47845059 169075785 /nfs/dbraw/zinc/07/57/85/169075785.db2.gz UPDLNRKAPHAFJQ-UHNVWZDZSA-N 1 2 133.141 1.004 50 0 ADAALO FC1(F)[C@H]2CCC[NH2+][C@H]21 47845061 169076496 /nfs/dbraw/zinc/07/64/96/169076496.db2.gz UPDLNRKAPHAFJQ-CRCLSJGQSA-N 1 2 133.141 1.004 50 0 ADAALO Fc1cc2[nH]c[nH+]c2cc1F 11535703 169081263 /nfs/dbraw/zinc/08/12/63/169081263.db2.gz IAYQNPPZFVAZLY-UHFFFAOYSA-N 1 2 154.119 1.841 50 0 in-vitro ADAALO Fc1ccc(-n2cc[nH+]c2)nc1 67802389 169082219 /nfs/dbraw/zinc/08/22/19/169082219.db2.gz NARKMWBSCCGHRR-UHFFFAOYSA-N 1 2 163.155 1.406 50 0 ADAALO Fc1ccc2[nH+]ccn2c1 18555974 169084003 /nfs/dbraw/zinc/08/40/03/169084003.db2.gz ORLNGHHPODFQRV-UHFFFAOYSA-N 1 2 136.129 1.473 50 0 in-vitro ADAALO Fc1ccc2[nH]c[nH+]c2c1 32497100 169084848 /nfs/dbraw/zinc/08/48/48/169084848.db2.gz ZDSUKNAKOLBIPX-UHFFFAOYSA-N 1 2 136.129 1.702 50 0 in-vitro ADAALO Fc1cccc(C[NH+]2CCOCC2)c1 19635171 169086056 /nfs/dbraw/zinc/08/60/56/169086056.db2.gz CDBLCTFHNBQXJS-UHFFFAOYSA-N 1 2 195.237 1.658 50 0 ADAALO Fc1cccc(-n2cc[nH+]c2)n1 40712302 169086628 /nfs/dbraw/zinc/08/66/28/169086628.db2.gz YOUCELIDCKBNDN-UHFFFAOYSA-N 1 2 163.155 1.406 50 0 in-vitro ADAALO Fc1ccccc1C[NH+]1CCOCC1 19634983 169087473 /nfs/dbraw/zinc/08/74/73/169087473.db2.gz KBLSNWYPBSQSPD-UHFFFAOYSA-N 1 2 195.237 1.658 50 0 ADAALO Fc1ccccc1C1(F)C[NH2+]C1 95347540 169087504 /nfs/dbraw/zinc/08/75/04/169087504.db2.gz VPFGEHGRVYWWEK-UHFFFAOYSA-N 1 2 169.174 1.594 50 0 in-vitro ADAALO Fc1cccc2[nH+]ccn12 14982821 169087570 /nfs/dbraw/zinc/08/75/70/169087570.db2.gz RGGYXWXQEYLHNF-UHFFFAOYSA-N 1 2 136.129 1.473 50 0 in-vitro ADAALO Fc1cc[nH+]c(N2CCSC2)c1 169725406 169089543 /nfs/dbraw/zinc/08/95/43/169089543.db2.gz TUZYJLZYJWKHBF-UHFFFAOYSA-N 1 2 184.239 1.731 50 0 ADAALO Fc1ccn2cc[nH+]c2c1 18559912 169089688 /nfs/dbraw/zinc/08/96/88/169089688.db2.gz DVDXNVNBHVEIOD-UHFFFAOYSA-N 1 2 136.129 1.473 50 0 ADAALO NC(=[NH2+])c1cc(Cl)ccc1O 52860348 169139545 /nfs/dbraw/zinc/13/95/45/169139545.db2.gz GUBVFXKJJWDOIP-UHFFFAOYSA-N 1 2 170.599 1.330 50 0 ADAALO NC(=[NH2+])c1c(O)cccc1Cl 52907291 169139895 /nfs/dbraw/zinc/13/98/95/169139895.db2.gz VCHRDCJVYGINQO-UHFFFAOYSA-N 1 2 170.599 1.330 50 0 ADAALO NC(=[NH2+])c1nc2ccccc2s1 395003 169141398 /nfs/dbraw/zinc/14/13/98/169141398.db2.gz UYCSUJHXRRURIX-UHFFFAOYSA-N 1 2 177.232 1.580 50 0 ADAALO [NH2+]=C(NO)c1cccc(Cl)c1F 75915229 169142617 /nfs/dbraw/zinc/14/26/17/169142617.db2.gz WZRKGMIYIIRTEA-UHFFFAOYSA-N 1 2 188.589 1.783 50 0 ADAALO [NH2+]=C(NO)c1c(F)cccc1Cl 8376656 169143271 /nfs/dbraw/zinc/14/32/71/169143271.db2.gz IGJUYVFAGFNDBJ-UHFFFAOYSA-N 1 2 188.589 1.783 50 0 ADAALO Nc1cn2c([nH+]1)-c1ccccc1C2 4933787 169144570 /nfs/dbraw/zinc/14/45/70/169144570.db2.gz GVTCNNRCPBDPGQ-UHFFFAOYSA-N 1 2 171.203 1.240 50 0 ADAALO [NH3+]C(C1CCC1)C1CCC1 23886536 169167514 /nfs/dbraw/zinc/16/75/14/169167514.db2.gz VWHSNGZQBUUEBK-UHFFFAOYSA-N 1 2 139.242 1.914 50 0 in-vitro ADAALO [NH3+]C(c1ccco1)c1ccco1 43606784 169167743 /nfs/dbraw/zinc/16/77/43/169167743.db2.gz BONKAHXQIBSZBM-UHFFFAOYSA-N 1 2 163.176 1.921 50 0 in-vitro ADAALO [NH3+]C(C1CC1)C1CC1 5188278 169167763 /nfs/dbraw/zinc/16/77/63/169167763.db2.gz GDGUATCKWWKTLM-UHFFFAOYSA-N 1 2 111.188 1.134 50 0 in-vitro ADAALO [NH3+]C(c1ccccn1)c1ccccn1 38251497 169167829 /nfs/dbraw/zinc/16/78/29/169167829.db2.gz WHQWJVROPJNMEX-UHFFFAOYSA-N 1 2 185.230 1.525 50 0 ADAALO [NH3+]Cc1nc(-c2cccc(F)c2)n[nH]1 61843835 169228597 /nfs/dbraw/zinc/22/85/97/169228597.db2.gz CFCJAOZEVOEOPW-UHFFFAOYSA-N 1 2 192.197 1.070 50 0 ADAALO [NH3+]Cc1nc2c(cnc3ccccc32)[nH]1 40539491 169229357 /nfs/dbraw/zinc/22/93/57/169229357.db2.gz NKVLLSXYCVOPMQ-UHFFFAOYSA-N 1 2 198.229 1.570 50 0 ADAALO [NH3+]N1CCC[C@@H]1Cc1ccccc1 77266313 169233793 /nfs/dbraw/zinc/23/37/93/169233793.db2.gz NDOUOHKIRARCFP-LLVKDONJSA-N 1 2 176.263 1.567 50 0 ADAALO [NH3+]N1CCC[C@H]1Cc1ccccc1 77266306 169234074 /nfs/dbraw/zinc/23/40/74/169234074.db2.gz NDOUOHKIRARCFP-NSHDSACASA-N 1 2 176.263 1.567 50 0 ADAALO N[NH2+]C12CC3CC(CC(C3)C1)C2 19167562 169236689 /nfs/dbraw/zinc/23/66/89/169236689.db2.gz KMEKJUFLHHAUKR-UHFFFAOYSA-N 1 2 166.268 1.419 50 0 in-vitro ADAALO NNc1ccnc(-c2cccs2)[nH+]1 51153474 169238553 /nfs/dbraw/zinc/23/85/53/169238553.db2.gz VDGXZILHFBWFHS-UHFFFAOYSA-N 1 2 192.247 1.491 50 0 ADAALO NNc1[nH+]cc(Cl)cc1F 16158741 169238921 /nfs/dbraw/zinc/23/89/21/169238921.db2.gz TZBBCECFLONWDG-UHFFFAOYSA-N 1 2 161.567 1.160 50 0 in-vitro ADAALO NNc1[nH+]c2ccccc2nc1Cl 3096975 169238934 /nfs/dbraw/zinc/23/89/34/169238934.db2.gz RODNZCIFRICALV-UHFFFAOYSA-N 1 2 194.625 1.569 50 0 ADAALO NNc1nc(-c2cccs2)cc[nH+]1 12395079 169239157 /nfs/dbraw/zinc/23/91/57/169239157.db2.gz ZSRIQZRXBJYUIX-UHFFFAOYSA-N 1 2 192.247 1.491 50 0 in-vitro ADAALO [NH3+][C@@H](Cc1ccccc1)c1ncn[nH]1 42040879 169247029 /nfs/dbraw/zinc/24/70/29/169247029.db2.gz AXMNKOLZLQLXHC-VIFPVBQESA-N 1 2 188.234 1.047 50 0 ADAALO [NH3+][C@H](Cc1ccccc1)c1ncn[nH]1 42040882 169268398 /nfs/dbraw/zinc/26/83/98/169268398.db2.gz AXMNKOLZLQLXHC-SECBINFHSA-N 1 2 188.234 1.047 50 0 ADAALO Nc1c(Cl)ccn2cc[nH+]c12 74377380 169282617 /nfs/dbraw/zinc/28/26/17/169282617.db2.gz HWLWZSTVJCUKTH-UHFFFAOYSA-N 1 2 167.599 1.570 50 0 in-vitro ADAALO Nc1c(Cl)c[nH+]cc1C=O 95769181 169282942 /nfs/dbraw/zinc/28/29/42/169282942.db2.gz XPFJAJADROSJHH-UHFFFAOYSA-N 1 2 156.572 1.130 50 0 ADAALO Nc1c(F)cc2[nH]c[nH+]c2c1Cl 75577022 169283081 /nfs/dbraw/zinc/28/30/81/169283081.db2.gz SUIGDZYGQCNDIK-UHFFFAOYSA-N 1 2 185.589 1.938 50 0 ADAALO Nc1c(Cl)cc2[nH]c[nH+]c2c1F 95644387 169283334 /nfs/dbraw/zinc/28/33/34/169283334.db2.gz TVQNPHQMCDTSQM-UHFFFAOYSA-N 1 2 185.589 1.938 50 0 ADAALO Nc1c2c([nH+]c3ccccc13)OCC2 34212884 169283369 /nfs/dbraw/zinc/28/33/69/169283369.db2.gz COJHJQLQCPZTBY-UHFFFAOYSA-N 1 2 186.214 1.752 50 0 ADAALO Nc1cc(-c2ccncc2)cc[nH+]1 20357567 169284086 /nfs/dbraw/zinc/28/40/86/169284086.db2.gz CJNIYDONPNBZEZ-UHFFFAOYSA-N 1 2 171.203 1.726 50 0 in-vitro ADAALO Nc1cc(-c2cccnc2)cc[nH+]1 20357565 169284306 /nfs/dbraw/zinc/28/43/06/169284306.db2.gz VZSPRDGYHFGDAY-UHFFFAOYSA-N 1 2 171.203 1.726 50 0 in-vitro ADAALO Nc1cc(C(F)(F)F)c[nH+]c1N 38386862 169285356 /nfs/dbraw/zinc/28/53/56/169285356.db2.gz RNSZENVDZWTPPG-UHFFFAOYSA-N 1 2 177.129 1.265 50 0 in-vitro ADAALO Nc1cc(Br)c(N)c[nH+]1 307014873 169285408 /nfs/dbraw/zinc/28/54/08/169285408.db2.gz SWLIOAHOELOSMF-UHFFFAOYSA-N 1 2 188.028 1.009 50 0 in-vitro ADAALO Nc1cc(C(F)(F)F)cc[nH+]1 19616079 169285496 /nfs/dbraw/zinc/28/54/96/169285496.db2.gz RWGBXAQMUBGGKQ-UHFFFAOYSA-N 1 2 162.114 1.683 50 0 in-vitro ADAALO Nc1cc(C(F)F)cc[nH+]1 98181746 169285684 /nfs/dbraw/zinc/28/56/84/169285684.db2.gz CXNARPJWYBRIKJ-UHFFFAOYSA-N 1 2 144.124 1.601 50 0 in-vitro ADAALO Nc1cc(F)ccc1-n1cc[nH+]c1 128598 169285968 /nfs/dbraw/zinc/28/59/68/169285968.db2.gz DCSCOECASPLFFN-UHFFFAOYSA-N 1 2 177.182 1.594 50 0 in-vitro ADAALO Nc1cc(F)c(-n2cc[nH+]c2)c(F)c1 38040228 169286633 /nfs/dbraw/zinc/28/66/33/169286633.db2.gz CXNCAQRETIWXMZ-UHFFFAOYSA-N 1 2 195.172 1.733 50 0 in-vitro ADAALO Nc1ccc(-c2ccccn2)c[nH+]1 44121120 169289631 /nfs/dbraw/zinc/28/96/31/169289631.db2.gz ALOXOGJUTFNBTA-UHFFFAOYSA-N 1 2 171.203 1.726 50 0 in-vitro ADAALO Nc1ccc(-c2cncnc2)c[nH+]1 22200625 169289730 /nfs/dbraw/zinc/28/97/30/169289730.db2.gz LQUXUXHZLUYFAX-UHFFFAOYSA-N 1 2 172.191 1.121 50 0 in-vitro ADAALO Nc1ccc(-c2c[nH]c[nH+]2)cc1 6550129 169289791 /nfs/dbraw/zinc/28/97/91/169289791.db2.gz CENKJXADYBDCLM-UHFFFAOYSA-N 1 2 159.192 1.659 50 0 in-vitro ADAALO Nc1ccc(-c2[nH]cc[nH+]2)cc1 36379922 169289803 /nfs/dbraw/zinc/28/98/03/169289803.db2.gz GSBDHQDPAGRRJE-UHFFFAOYSA-N 1 2 159.192 1.659 50 0 in-vitro ADAALO Nc1ccc(-n2cc[nH+]c2)c(F)c1 12395401 169289807 /nfs/dbraw/zinc/28/98/07/169289807.db2.gz FWEVZRRTTOEITN-UHFFFAOYSA-N 1 2 177.182 1.594 50 0 in-vitro ADAALO Nc1ccc(-c2cccnc2)c[nH+]1 44121128 169290299 /nfs/dbraw/zinc/29/02/99/169290299.db2.gz CYPQOKFUBWWAET-UHFFFAOYSA-N 1 2 171.203 1.726 50 0 ADAALO Nc1ccc(-c2cnccn2)c[nH+]1 69048737 169290631 /nfs/dbraw/zinc/29/06/31/169290631.db2.gz WPVJRIXHIPRLSM-UHFFFAOYSA-N 1 2 172.191 1.121 50 0 in-vitro ADAALO Nc1ccc(C(F)F)c[nH+]1 60107121 169291389 /nfs/dbraw/zinc/29/13/89/169291389.db2.gz PFLFYOYMXCRVSS-UHFFFAOYSA-N 1 2 144.124 1.601 50 0 ADAALO Nc1ccc(C2CC2)[nH+]c1 18855096 169291481 /nfs/dbraw/zinc/29/14/81/169291481.db2.gz UHKKTHBJHSUSEZ-UHFFFAOYSA-N 1 2 134.182 1.541 50 0 ADAALO Nc1ccc(C2CCC2)[nH+]c1 44121421 169291490 /nfs/dbraw/zinc/29/14/90/169291490.db2.gz BQZVHSVDJFVPAT-UHFFFAOYSA-N 1 2 148.209 1.931 50 0 ADAALO Nc1ccc(OC(F)(F)F)c[nH+]1 85210591 169292509 /nfs/dbraw/zinc/29/25/09/169292509.db2.gz HCYQWUCBICRJGO-UHFFFAOYSA-N 1 2 178.113 1.562 50 0 in-vitro ADAALO Nc1ccc(NC(=O)C2CCC2)c[nH+]1 61680488 169293145 /nfs/dbraw/zinc/29/31/45/169293145.db2.gz HHBZKZJJYFMQJD-UHFFFAOYSA-N 1 2 191.234 1.402 50 0 ADAALO Nc1ccc(OC(F)F)c[nH+]1 71602836 169293239 /nfs/dbraw/zinc/29/32/39/169293239.db2.gz QEHHJHZTKDEXIC-UHFFFAOYSA-N 1 2 160.123 1.265 50 0 in-vitro ADAALO Nc1ccc2cc(O)c[nH+]c2c1 88189910 169294438 /nfs/dbraw/zinc/29/44/38/169294438.db2.gz FBCYEUNEXNNAEM-UHFFFAOYSA-N 1 2 160.176 1.523 50 0 ADAALO Nc1ccc2c(c1)CCC[NH2+]2 5544080 169294462 /nfs/dbraw/zinc/29/44/62/169294462.db2.gz SSEWGJUYSOIDMK-UHFFFAOYSA-N 1 2 148.209 1.627 50 0 in-vitro ADAALO Nc1ccc2ccccc2[nH+]1 19074717 169294554 /nfs/dbraw/zinc/29/45/54/169294554.db2.gz GCMNJUJAKQGROZ-UHFFFAOYSA-N 1 2 144.177 1.817 50 0 endogenous,in-man ADAALO Nc1ccc2c(c1)[nH+]c1n2CCOC1 12375143 169294558 /nfs/dbraw/zinc/29/45/58/169294558.db2.gz SSRUFGCINISMSV-UHFFFAOYSA-N 1 2 189.218 1.149 50 0 ADAALO Nc1ccc2c(c1)CC[NH2+]2 2574301 169294693 /nfs/dbraw/zinc/29/46/93/169294693.db2.gz CNSBIJRLKLHUIQ-UHFFFAOYSA-N 1 2 134.182 1.237 50 0 in-vitro ADAALO Nc1ccc2ccc[nH+]c2c1 15884429 169294770 /nfs/dbraw/zinc/29/47/70/169294770.db2.gz RZAUIOKDXQWSQE-UHFFFAOYSA-N 1 2 144.177 1.817 50 0 in-vitro ADAALO Nc1ccc2cc[nH+]cc2c1 20446265 169294870 /nfs/dbraw/zinc/29/48/70/169294870.db2.gz DRGUQIQEUWFBDE-UHFFFAOYSA-N 1 2 144.177 1.817 50 0 in-vitro ADAALO Nc1ccc2c(c1)OCC[NH2+]2 19755497 169294926 /nfs/dbraw/zinc/29/49/26/169294926.db2.gz XEMWHIJWZOJWNP-UHFFFAOYSA-N 1 2 150.181 1.073 50 0 ADAALO Nc1ccc2cccc(O)c2[nH+]1 4521140 169295071 /nfs/dbraw/zinc/29/50/71/169295071.db2.gz UFVLIVCXTIGACT-UHFFFAOYSA-N 1 2 160.176 1.523 50 0 in-vitro ADAALO Nc1cccc(-n2cc[nH+]c2)c1 6101414 169295290 /nfs/dbraw/zinc/29/52/90/169295290.db2.gz JVKJLZRWXBUBFN-UHFFFAOYSA-N 1 2 159.192 1.455 50 0 in-vitro ADAALO Nc1ccc2[nH+]cc(Cl)n2c1 36988212 169295957 /nfs/dbraw/zinc/29/59/57/169295957.db2.gz QDLZPNPPBRGUDJ-UHFFFAOYSA-N 1 2 167.599 1.570 50 0 in-vitro ADAALO Nc1ccc2[nH+]c(N)ccc2c1 35343654 169296015 /nfs/dbraw/zinc/29/60/15/169296015.db2.gz WECFWBJFIOOXPR-UHFFFAOYSA-N 1 2 159.192 1.399 50 0 in-vitro ADAALO Nc1cccc(-c2c[nH]c[nH+]2)c1 34347810 169296047 /nfs/dbraw/zinc/29/60/47/169296047.db2.gz OEIQSFWIRHWDIL-UHFFFAOYSA-N 1 2 159.192 1.659 50 0 ADAALO Nc1ccc2sc(N)[nH+]c2c1 247958 169296074 /nfs/dbraw/zinc/29/60/74/169296074.db2.gz HGSZQBRMZNHXJZ-UHFFFAOYSA-N 1 2 165.221 1.461 50 0 in-vitro ADAALO Nc1ccc2[nH+]cccc2c1N 107965 169296118 /nfs/dbraw/zinc/29/61/18/169296118.db2.gz NQVVFKIVIFJKLA-UHFFFAOYSA-N 1 2 159.192 1.399 50 0 in-vitro ADAALO Nc1cccc(-c2[nH]cc[nH+]2)c1 20217447 169296148 /nfs/dbraw/zinc/29/61/48/169296148.db2.gz ICYYPKINHSREND-UHFFFAOYSA-N 1 2 159.192 1.659 50 0 in-vitro ADAALO Nc1cccc(Cn2cc[nH+]c2)c1 6677784 169296376 /nfs/dbraw/zinc/29/63/76/169296376.db2.gz HOZXQBSHRUITCX-UHFFFAOYSA-N 1 2 173.219 1.514 50 0 in-vivo ADAALO Nc1ccccc1Cn1cc[nH+]c1 19406587 169298583 /nfs/dbraw/zinc/29/85/83/169298583.db2.gz QTGCFYAOEWCKHO-UHFFFAOYSA-N 1 2 173.219 1.514 50 0 in-vitro ADAALO Nc1ccccc1-n1cc[nH+]c1 355703 169298616 /nfs/dbraw/zinc/29/86/16/169298616.db2.gz HVECTIQVQPUSEX-UHFFFAOYSA-N 1 2 159.192 1.455 50 0 in-vitro ADAALO Nc1ccccc1-c1[nH]cc[nH+]1 34612249 169298666 /nfs/dbraw/zinc/29/86/66/169298666.db2.gz OHXHFXHOPMUAAK-UHFFFAOYSA-N 1 2 159.192 1.659 50 0 in-vitro ADAALO Nc1cc[nH+]c(C(F)F)c1 213623852 169299295 /nfs/dbraw/zinc/29/92/95/169299295.db2.gz FLIYJBILJRGCLE-UHFFFAOYSA-N 1 2 144.124 1.601 50 0 ADAALO Nc1ccc[nH+]c1C1CC1 95483685 169299792 /nfs/dbraw/zinc/29/97/92/169299792.db2.gz NGRGXPFVMHVYBT-UHFFFAOYSA-N 1 2 134.182 1.541 50 0 ADAALO Nc1ccnc(-c2cc(N)cc[nH+]2)c1 31519468 169299917 /nfs/dbraw/zinc/29/99/17/169299917.db2.gz WTHJTVKLMSJXEV-UHFFFAOYSA-N 1 2 186.218 1.308 50 0 in-vitro ADAALO Nc1cc[nH+]c(C2CCCC2)n1 44117062 169299938 /nfs/dbraw/zinc/29/99/38/169299938.db2.gz AJHXQZJGACQEDX-UHFFFAOYSA-N 1 2 163.224 1.716 50 0 in-vitro ADAALO Nc1ccc[nH+]c1C1CCC1 95483709 169300142 /nfs/dbraw/zinc/30/01/42/169300142.db2.gz IAYAANHMSHPCRW-UHFFFAOYSA-N 1 2 148.209 1.931 50 0 ADAALO Nc1cn(C2CCC2)c[nH+]1 72193491 169300300 /nfs/dbraw/zinc/30/03/00/169300300.db2.gz SREHUUXQTPSTCE-UHFFFAOYSA-N 1 2 137.186 1.190 50 0 ADAALO Nc1cc[nH+]c(OCC2CC2)c1 43569521 169300485 /nfs/dbraw/zinc/30/04/85/169300485.db2.gz ITHGWHMNRBGFIK-UHFFFAOYSA-N 1 2 164.208 1.453 50 0 ADAALO Nc1cn2cc(Cl)ccc2[nH+]1 69476308 169300503 /nfs/dbraw/zinc/30/05/03/169300503.db2.gz ZGLIWZSUORDLNM-UHFFFAOYSA-N 1 2 167.599 1.570 50 0 in-vitro ADAALO Nc1cc[nH+]c(OCC(F)(F)F)c1 43569350 169300757 /nfs/dbraw/zinc/30/07/57/169300757.db2.gz FIEMTHIQXMLNBX-UHFFFAOYSA-N 1 2 192.140 1.605 50 0 in-vitro ADAALO Nc1cc[nH+]c(OC(F)F)c1 91362286 169300880 /nfs/dbraw/zinc/30/08/80/169300880.db2.gz ANSJJZVEYXIANC-UHFFFAOYSA-N 1 2 160.123 1.265 50 0 in-vitro ADAALO Nc1cc[nH+]c2ccncc12 19801117 169300914 /nfs/dbraw/zinc/30/09/14/169300914.db2.gz XQOHGKZCTXPHMB-UHFFFAOYSA-N 1 2 145.165 1.212 50 0 in-vitro ADAALO Nc1cn(Cc2ccccc2)c[nH+]1 13354644 169301158 /nfs/dbraw/zinc/30/11/58/169301158.db2.gz XHUPXWTZLUZOGM-UHFFFAOYSA-N 1 2 173.219 1.514 50 0 ADAALO Nc1cn(-c2ccccc2)c[nH+]1 66054566 169301194 /nfs/dbraw/zinc/30/11/94/169301194.db2.gz POFSKATYJIOBBK-UHFFFAOYSA-N 1 2 159.192 1.455 50 0 in-vitro ADAALO Nc1c[nH+]c2c(c1)CCC2 18531776 169302040 /nfs/dbraw/zinc/30/20/40/169302040.db2.gz KFHTWJPYTFRDLO-UHFFFAOYSA-N 1 2 134.182 1.153 50 0 in-vitro ADAALO Nc1c[nH+]c2c(c1)CCCC2 39048312 169302057 /nfs/dbraw/zinc/30/20/57/169302057.db2.gz YAUWAMCOBNCBCD-UHFFFAOYSA-N 1 2 148.209 1.543 50 0 in-vitro ADAALO Nc1c[nH+]cc2c1CCCC2 11919479 169302367 /nfs/dbraw/zinc/30/23/67/169302367.db2.gz LXLLAYNWGJBGSJ-UHFFFAOYSA-N 1 2 148.209 1.543 50 0 in-vitro ADAALO Nc1c[nH+]cc(C2CCC2)c1 72192711 169302380 /nfs/dbraw/zinc/30/23/80/169302380.db2.gz HPOIVEHFLZENHB-UHFFFAOYSA-N 1 2 148.209 1.931 50 0 ADAALO Nc1c[nH+]cc(N2CCCC2)c1 72192783 169302563 /nfs/dbraw/zinc/30/25/63/169302563.db2.gz QNDFWBNEYOCJCG-UHFFFAOYSA-N 1 2 163.224 1.264 50 0 ADAALO Nc1c[nH+]ccc1OC(F)F 98213926 169302602 /nfs/dbraw/zinc/30/26/02/169302602.db2.gz ICFUPQNGVQTLMY-UHFFFAOYSA-N 1 2 160.123 1.265 50 0 ADAALO Nc1c[nH+]cc(C2CC2)c1 18899185 169302649 /nfs/dbraw/zinc/30/26/49/169302649.db2.gz IOCFAKAQESPBGT-UHFFFAOYSA-N 1 2 134.182 1.541 50 0 ADAALO Nc1c[nH+]ccc1C1CC1 95483686 169302760 /nfs/dbraw/zinc/30/27/60/169302760.db2.gz YYWVCHXPHRGPHK-UHFFFAOYSA-N 1 2 134.182 1.541 50 0 ADAALO Nc1c[nH+]cc2[nH]ccc12 44713226 169302815 /nfs/dbraw/zinc/30/28/15/169302815.db2.gz FSUXDDPRSWEDMB-UHFFFAOYSA-N 1 2 133.154 1.145 50 0 in-vitro ADAALO Nc1c[nH+]ccc1C1CCC1 96135144 169302949 /nfs/dbraw/zinc/30/29/49/169302949.db2.gz YDMHZVDMPNMCSO-UHFFFAOYSA-N 1 2 148.209 1.931 50 0 ADAALO Nc1c[nH+]ccc1OC(F)(F)F 98213917 169303152 /nfs/dbraw/zinc/30/31/52/169303152.db2.gz CQELURHFQGYPJO-UHFFFAOYSA-N 1 2 178.113 1.562 50 0 ADAALO Nc1cn[nH+]c2ccccc12 331948 169303309 /nfs/dbraw/zinc/30/33/09/169303309.db2.gz DODZTSARNRLOKY-UHFFFAOYSA-N 1 2 145.165 1.212 50 0 in-vitro ADAALO Nc1nc(N)c2c(Cl)cccc2[nH+]1 344343 169305453 /nfs/dbraw/zinc/30/54/53/169305453.db2.gz VEVDQDKAMWPQSF-UHFFFAOYSA-N 1 2 194.625 1.448 50 0 biogenic,in-vitro ADAALO Nc1nc(N)c2cc(Cl)ccc2[nH+]1 13284775 169305549 /nfs/dbraw/zinc/30/55/49/169305549.db2.gz ZMQPXDMCQOHVLV-UHFFFAOYSA-N 1 2 194.625 1.448 50 0 in-vitro ADAALO Nc1[nH]c2c(F)cccc2[nH+]1 54405087 169306584 /nfs/dbraw/zinc/30/65/84/169306584.db2.gz SEBBYGDROFRJJG-UHFFFAOYSA-N 1 2 151.144 1.284 50 0 in-vitro ADAALO Nc1[nH+]cccc1C(F)(F)F 19735913 169308433 /nfs/dbraw/zinc/30/84/33/169308433.db2.gz YWOWJQMFMXHLQD-UHFFFAOYSA-N 1 2 162.114 1.683 50 0 ADAALO Nc1[nH+]ccc(Br)c1O 21981839 169308798 /nfs/dbraw/zinc/30/87/98/169308798.db2.gz VHVGFRZWGORWHX-UHFFFAOYSA-N 1 2 189.012 1.132 50 0 in-vitro ADAALO Nc1[nH+]ccc(Br)c1N 71256031 169309105 /nfs/dbraw/zinc/30/91/05/169309105.db2.gz VDWHUTJUOZXVQW-UHFFFAOYSA-N 1 2 188.028 1.009 50 0 in-vitro ADAALO Nc1[nH+]ccc(Cl)c1O 21981844 169309200 /nfs/dbraw/zinc/30/92/00/169309200.db2.gz CJHRCOXWTYBLLM-UHFFFAOYSA-N 1 2 144.561 1.023 50 0 in-vitro ADAALO Nc1[nH+]ccc2ccsc12 71482632 169309243 /nfs/dbraw/zinc/30/92/43/169309243.db2.gz ZUSJOPVAEBYKDF-UHFFFAOYSA-N 1 2 150.206 1.879 50 0 ADAALO Nc1[nH+]ccc2c(CO)cccc12 95616430 169309343 /nfs/dbraw/zinc/30/93/43/169309343.db2.gz HTXKIKWXKARWLF-UHFFFAOYSA-N 1 2 174.203 1.309 50 0 in-vitro ADAALO Nc1[nH+]cccc1OC(F)(F)F 91302211 169309648 /nfs/dbraw/zinc/30/96/48/169309648.db2.gz WCRYAXUZQGCSAO-UHFFFAOYSA-N 1 2 178.113 1.562 50 0 ADAALO Nc1[nH+]cccc1OC1CCCC1 34957973 169309682 /nfs/dbraw/zinc/30/96/82/169309682.db2.gz PIZGOCQQIDSWGV-UHFFFAOYSA-N 1 2 178.235 1.985 50 0 ADAALO Nc1[nH+]cccc1OC(F)F 20483737 169310049 /nfs/dbraw/zinc/31/00/49/169310049.db2.gz URJOUYRTHKWERB-UHFFFAOYSA-N 1 2 160.123 1.265 50 0 in-vitro ADAALO Nc1[nH+]cccc1OCC(F)(F)F 20483739 169310400 /nfs/dbraw/zinc/31/04/00/169310400.db2.gz BSSPNISMQJMZBJ-UHFFFAOYSA-N 1 2 192.140 1.605 50 0 ADAALO Nc1nnc(C[NH+]2CCCCC2)s1 36239369 169311397 /nfs/dbraw/zinc/31/13/97/169311397.db2.gz MKGSWZZCXJJABQ-UHFFFAOYSA-N 1 2 198.295 1.106 50 0 in-vitro ADAALO O=C(Cc1[nH]cc[nH+]1)c1ccccc1 6537661 169322800 /nfs/dbraw/zinc/32/28/00/169322800.db2.gz DKLIVMUSYMTQSF-UHFFFAOYSA-N 1 2 186.214 1.835 50 0 in-vitro ADAALO O=C(Cn1cc[nH+]c1)c1ccccc1 14945919 169325342 /nfs/dbraw/zinc/32/53/42/169325342.db2.gz CVJNXVLQSKPUGP-UHFFFAOYSA-N 1 2 186.214 1.766 50 0 in-vitro ADAALO O=C(NC1=[NH+]CCS1)C1CCCC1 5896957 169326310 /nfs/dbraw/zinc/32/63/10/169326310.db2.gz HHSQSOUIQIUDTF-UHFFFAOYSA-N 1 2 198.291 1.396 50 0 ADAALO O=C1CCC[N@H+](Cc2ccccc2)C1 119573 169371299 /nfs/dbraw/zinc/37/12/99/169371299.db2.gz BBQQULRBTOMLTC-UHFFFAOYSA-N 1 2 189.258 1.852 50 0 in-vitro ADAALO O=C1CCC[N@@H+](Cc2ccccc2)C1 119573 169371301 /nfs/dbraw/zinc/37/13/01/169371301.db2.gz BBQQULRBTOMLTC-UHFFFAOYSA-N 1 2 189.258 1.852 50 0 in-vitro ADAALO O=C1CCC[C@@H](n2cc[nH+]c2)C1 34567122 169371328 /nfs/dbraw/zinc/37/13/28/169371328.db2.gz DCFJJTOEINUMBH-MRVPVSSYSA-N 1 2 164.208 1.567 50 0 in-vitro ADAALO O=C1CCC[C@@H]1Cn1cc[nH+]c1 34927160 169371517 /nfs/dbraw/zinc/37/15/17/169371517.db2.gz CICLEAQGTCBUDR-MRVPVSSYSA-N 1 2 164.208 1.252 50 0 ADAALO O=C1CCC[C@H](n2cc[nH+]c2)C1 34567124 169372640 /nfs/dbraw/zinc/37/26/40/169372640.db2.gz DCFJJTOEINUMBH-QMMMGPOBSA-N 1 2 164.208 1.567 50 0 in-vitro ADAALO O=C1CCC[C@H]1Cn1cc[nH+]c1 34927159 169372774 /nfs/dbraw/zinc/37/27/74/169372774.db2.gz CICLEAQGTCBUDR-QMMMGPOBSA-N 1 2 164.208 1.252 50 0 ADAALO O=C1CC[NH+](CCC(F)(F)F)CC1 59167809 169373333 /nfs/dbraw/zinc/37/33/33/169373333.db2.gz MKXWSKFPCLYBLJ-UHFFFAOYSA-N 1 2 195.184 1.604 50 0 in-vitro ADAALO O=C1CC[NH+](Cc2cccnc2)CC1 19087777 169373455 /nfs/dbraw/zinc/37/34/55/169373455.db2.gz OTULPMPRCARKLQ-UHFFFAOYSA-N 1 2 190.246 1.247 50 0 in-vitro ADAALO O=C1CC[NH+](Cc2ccccc2)CC1 53178479 169373973 /nfs/dbraw/zinc/37/39/73/169373973.db2.gz SJZKULRDWHPHGG-UHFFFAOYSA-N 1 2 189.258 1.852 50 0 in-vitro ADAALO O=C1CC[N@H+](CCc2ccccc2)C1 36379853 169374022 /nfs/dbraw/zinc/37/40/22/169374022.db2.gz YITTZIIZLUCBHC-UHFFFAOYSA-N 1 2 189.258 1.504 50 0 ADAALO O=C1CC[N@@H+](CCc2ccccc2)C1 36379853 169374023 /nfs/dbraw/zinc/37/40/23/169374023.db2.gz YITTZIIZLUCBHC-UHFFFAOYSA-N 1 2 189.258 1.504 50 0 ADAALO O=C1CC[NH+](Cc2cccs2)CC1 19436926 169374235 /nfs/dbraw/zinc/37/42/35/169374235.db2.gz NPPMKIGUADGFMF-UHFFFAOYSA-N 1 2 195.287 1.913 50 0 in-vitro ADAALO O=C1CC[NH+](Cc2ccco2)CC1 15635389 169374265 /nfs/dbraw/zinc/37/42/65/169374265.db2.gz HPGJGAKKRDVUJA-UHFFFAOYSA-N 1 2 179.219 1.445 50 0 in-vitro ADAALO O=C1CC[NH+](Cc2ccncc2)CC1 55168304 169374268 /nfs/dbraw/zinc/37/42/68/169374268.db2.gz HGXOGFPPULJEEV-UHFFFAOYSA-N 1 2 190.246 1.247 50 0 in-vitro ADAALO O=C1NCCCC=C1[NH+]1CCCCC1 137662300 169384643 /nfs/dbraw/zinc/38/46/43/169384643.db2.gz ICTDWYWDPOFBFN-UHFFFAOYSA-N 1 2 194.278 1.266 50 0 ADAALO O=C1c2ccccc2C2=[NH+]CCCN12 19865283 169393551 /nfs/dbraw/zinc/39/35/51/169393551.db2.gz FBGOGHDRVWRWSS-UHFFFAOYSA-N 1 2 186.214 1.293 50 0 ADAALO OCc1ccc(-n2cc[nH+]c2)cc1 158891 169438322 /nfs/dbraw/zinc/43/83/22/169438322.db2.gz SRQXVPAXMMIUFH-UHFFFAOYSA-N 1 2 174.203 1.365 50 0 in-vitro ADAALO OCc1c[nH+]cn1C1CCCCC1 16577377 169439209 /nfs/dbraw/zinc/43/92/09/169439209.db2.gz WLUAESWSQMVJSC-UHFFFAOYSA-N 1 2 180.251 1.881 50 0 in-vitro ADAALO c1cc(-c2[nH]cc[nH+]2)ccn1 13283576 169469755 /nfs/dbraw/zinc/46/97/55/169469755.db2.gz QWZSAEUNIBEKIZ-UHFFFAOYSA-N 1 2 145.165 1.472 50 0 in-vitro ADAALO c1c[nH+]c2c(c1)CCC2 1846564 171003036 /nfs/dbraw/zinc/00/30/36/171003036.db2.gz KRNSYSYRLQDHDK-UHFFFAOYSA-N 1 2 119.167 1.570 50 0 in-vitro ADAALO Oc1ccc([NH+]2CCCC2)cc1 2004523 171003780 /nfs/dbraw/zinc/00/37/80/171003780.db2.gz UUIJPHGPERPMIF-UHFFFAOYSA-N 1 2 163.220 1.992 50 0 in-vitro ADAALO O=Cc1ccccc1-n1cc[nH+]c1 2563698 171007218 /nfs/dbraw/zinc/00/72/18/171007218.db2.gz LTTDLYLKYXGCBJ-UHFFFAOYSA-N 1 2 172.187 1.685 50 0 ADAALO FC(F)(F)[C@@H]1CCC[NH2+]1 2582568 171008034 /nfs/dbraw/zinc/00/80/34/171008034.db2.gz VINAMCOZNJHNIH-BYPYZUCNSA-N 1 2 139.120 1.301 50 0 in-vitro ADAALO CC(C)(C)C(=[NH2+])NC#N 3212505 171009127 /nfs/dbraw/zinc/00/91/27/171009127.db2.gz WSDCPPVGNSPFMD-UHFFFAOYSA-N 1 2 125.175 1.080 50 0 ADAALO c1c[nH+]c2c(c1)CCCC2 3852740 171010214 /nfs/dbraw/zinc/01/02/14/171010214.db2.gz YQDGQEKUTLYWJU-UHFFFAOYSA-N 1 2 133.194 1.960 50 0 in-vitro ADAALO CNc1ccc([NH2+]C)cc1 4353329 171013310 /nfs/dbraw/zinc/01/33/10/171013310.db2.gz PVRZMTHMPKVOBP-UHFFFAOYSA-N 1 2 136.198 1.770 50 0 in-vitro ADAALO Cc1cc[nH+]c(C)c1 8294954 171021053 /nfs/dbraw/zinc/02/10/53/171021053.db2.gz JYYNAJVZFGKDEQ-UHFFFAOYSA-N 1 2 107.156 1.698 50 0 endogenous,in-man ADAALO c1c[nH+]c2c(c1)NCCC2 9738327 171023125 /nfs/dbraw/zinc/02/31/25/171023125.db2.gz OALXTMWCXNPUKJ-UHFFFAOYSA-N 1 2 134.182 1.440 50 0 in-vitro ADAALO O=Cc1cccc(Cn2cc[nH+]c2)c1 12370273 171025556 /nfs/dbraw/zinc/02/55/56/171025556.db2.gz JMKQKKQFLYPQDD-UHFFFAOYSA-N 1 2 186.214 1.744 50 0 in-vitro ADAALO NC(=S)Cc1cn2ccccc2[nH+]1 12506035 171026704 /nfs/dbraw/zinc/02/67/04/171026704.db2.gz VTGAXJHIDZMNEU-UHFFFAOYSA-N 1 2 191.259 1.163 50 0 in-vitro ADAALO Oc1ccc(Cn2cc[nH+]c2)cc1 13549136 171027626 /nfs/dbraw/zinc/02/76/26/171027626.db2.gz ZEFROCQEWXHIEP-UHFFFAOYSA-N 1 2 174.203 1.637 50 0 in-vivo ADAALO Nc1ccc2[nH]ccc2[nH+]1 18617164 171032862 /nfs/dbraw/zinc/03/28/62/171032862.db2.gz NOEYQOAKBMZXFX-UHFFFAOYSA-N 1 2 133.154 1.145 50 0 in-vitro ADAALO Oc1ccc(C[NH+]2CCOCC2)cc1 19634435 171034969 /nfs/dbraw/zinc/03/49/69/171034969.db2.gz QTBUQGNJOPTFNW-UHFFFAOYSA-N 1 2 193.246 1.224 50 0 ADAALO c1csc(C[NH+]2CCOCC2)c1 19642331 171035125 /nfs/dbraw/zinc/03/51/25/171035125.db2.gz WUURQTRNCPVWAU-UHFFFAOYSA-N 1 2 183.276 1.580 50 0 in-vitro ADAALO Fc1ccc(C[NH+]2CCOCC2)cc1 19635010 171035341 /nfs/dbraw/zinc/03/53/41/171035341.db2.gz ALDOZKXIKPFFOY-UHFFFAOYSA-N 1 2 195.237 1.658 50 0 in-vitro ADAALO Cc1ccc(Br)c(N)[nH+]1 19798390 171035721 /nfs/dbraw/zinc/03/57/21/171035721.db2.gz JYWWGZAAXTYNRN-UHFFFAOYSA-N 1 2 187.040 1.735 50 0 in-vitro ADAALO Cc1ccnc(-n2cc[nH+]c2)c1N 20357588 171038767 /nfs/dbraw/zinc/03/87/67/171038767.db2.gz JUSFSRNWXMUTEC-UHFFFAOYSA-N 1 2 174.207 1.158 50 0 ADAALO Cc1cc[nH+]c(C[C@H](C)O)c1 20412697 171039175 /nfs/dbraw/zinc/03/91/75/171039175.db2.gz AQHQTBJJUXPLMA-QMMMGPOBSA-N 1 2 151.209 1.313 50 0 in-vitro ADAALO Cc1cc[nH+]c(C[C@@H](C)O)c1 20412695 171039524 /nfs/dbraw/zinc/03/95/24/171039524.db2.gz AQHQTBJJUXPLMA-MRVPVSSYSA-N 1 2 151.209 1.313 50 0 in-vitro ADAALO Cc1cc[nH+]c(N)c1Br 21981811 171041372 /nfs/dbraw/zinc/04/13/72/171041372.db2.gz PDFCXUVNUUYYOI-UHFFFAOYSA-N 1 2 187.040 1.735 50 0 in-vitro ADAALO c1cc(C2=[NH+]CCC2)ccn1 22115611 171041890 /nfs/dbraw/zinc/04/18/90/171041890.db2.gz PGUPWKBFABLBCH-UHFFFAOYSA-N 1 2 146.193 1.665 50 0 ADAALO c1cnc(NN2CCCCC2)[nH+]c1 22034750 171042206 /nfs/dbraw/zinc/04/22/06/171042206.db2.gz DHCYGFQRSLATNK-UHFFFAOYSA-N 1 2 178.239 1.289 50 0 ADAALO c1csc(C[N@@H+]2CCC[NH2+]CC2)c1 23093604 171042451 /nfs/dbraw/zinc/04/24/51/171042451.db2.gz UCXFSSXNVMAXCU-UHFFFAOYSA-N 1 2 196.319 1.543 50 0 in-vitro ADAALO c1c[nH+]c2c(c1)NCCCC2 23670983 171043219 /nfs/dbraw/zinc/04/32/19/171043219.db2.gz ILVDDECKGYUWPI-UHFFFAOYSA-N 1 2 148.209 1.830 50 0 in-vitro ADAALO c1ccc([C@@H]2C[NH2+]2)cc1 31687178 171048789 /nfs/dbraw/zinc/04/87/89/171048789.db2.gz GBIKLFWSUVVUKT-QMMMGPOBSA-N 1 2 119.167 1.331 50 0 in-vitro ADAALO Cc1cc[nH+]c(-n2cccc2)c1N 34252830 171053948 /nfs/dbraw/zinc/05/39/48/171053948.db2.gz XMCOLXZLXLCYRN-UHFFFAOYSA-N 1 2 173.219 1.763 50 0 ADAALO C[NH2+]c1ccc(N)cc1C 34978350 171057197 /nfs/dbraw/zinc/05/71/97/171057197.db2.gz RIOVHFAPKHJFAK-UHFFFAOYSA-N 1 2 136.198 1.619 50 0 in-vitro ADAALO CNc1ccc([NH3+])cc1C 34978350 171057198 /nfs/dbraw/zinc/05/71/98/171057198.db2.gz RIOVHFAPKHJFAK-UHFFFAOYSA-N 1 2 136.198 1.619 50 0 in-vitro ADAALO COc1ccc([NH2+]CCCO)cc1 34765674 171057340 /nfs/dbraw/zinc/05/73/40/171057340.db2.gz MDEPGDDVRZMIEF-UHFFFAOYSA-N 1 2 181.235 1.490 50 0 in-vitro ADAALO Cc1cc[nH+]c(C)c1CO 38522611 171070181 /nfs/dbraw/zinc/07/01/81/171070181.db2.gz QFDOCIBRLAUHMD-UHFFFAOYSA-N 1 2 137.182 1.191 50 0 ADAALO CNc1ccc(C)[nH+]c1 39051712 171071139 /nfs/dbraw/zinc/07/11/39/171071139.db2.gz LVDLXEFCWOMUGO-UHFFFAOYSA-N 1 2 122.171 1.432 50 0 in-vitro ADAALO O=Cc1cccc2[nH+]ccn12 39061563 171072207 /nfs/dbraw/zinc/07/22/07/171072207.db2.gz IZZPLXLDWJCBDF-UHFFFAOYSA-N 1 2 146.149 1.147 50 0 in-vitro ADAALO CC(C)c1cn(C)c[nH+]1 39073755 171073868 /nfs/dbraw/zinc/07/38/68/171073868.db2.gz PKWDSORGGFNLJY-UHFFFAOYSA-N 1 2 124.187 1.544 50 0 ADAALO Oc1cccc(C[NH+]2CCOCC2)c1 39471516 171079644 /nfs/dbraw/zinc/07/96/44/171079644.db2.gz WBHXWMIFIZMHKS-UHFFFAOYSA-N 1 2 193.246 1.224 50 0 ADAALO CCCc1nc(N)cc[nH+]1 44117039 171089149 /nfs/dbraw/zinc/08/91/49/171089149.db2.gz BTMCCOMLYMKBFL-UHFFFAOYSA-N 1 2 137.186 1.011 50 0 in-vitro ADAALO [NH3+]CC(Cl)(Cl)Cl 44236372 171089746 /nfs/dbraw/zinc/08/97/46/171089746.db2.gz FCLPGDSITYLYCH-UHFFFAOYSA-N 1 2 148.420 1.315 50 0 ADAALO CCOC(=O)Cc1cccc(NC)[nH+]1 21987251 171213478 /nfs/dbraw/zinc/21/34/78/171213478.db2.gz HLVIMVSZRPVEPN-UHFFFAOYSA-N 1 2 194.234 1.229 50 0 ADAALO CC1(C)COC(=O)C2(CCCC2)[NH2+]1 54008311 171098643 /nfs/dbraw/zinc/09/86/43/171098643.db2.gz QAKAFSCPYIZFAC-UHFFFAOYSA-N 1 2 183.251 1.224 50 0 ADAALO Oc1cc(-n2cc[nH+]c2)cc(F)c1F 65386266 171104395 /nfs/dbraw/zinc/10/43/95/171104395.db2.gz DSGJZSQINCGYTN-UHFFFAOYSA-N 1 2 196.156 1.856 50 0 ADAALO CN1CC(C)(C)c2cc([NH3+])ccc21 67175922 171105074 /nfs/dbraw/zinc/10/50/74/171105074.db2.gz KGKIIOQCBMYRNC-UHFFFAOYSA-N 1 2 176.263 1.996 50 0 in-vitro ADAALO C[N@@H+]1CC(C)(C)c2cc(N)ccc21 67175922 171105076 /nfs/dbraw/zinc/10/50/76/171105076.db2.gz KGKIIOQCBMYRNC-UHFFFAOYSA-N 1 2 176.263 1.996 50 0 in-vitro ADAALO C[N@H+]1CC(C)(C)c2cc(N)ccc21 67175922 171105078 /nfs/dbraw/zinc/10/50/78/171105078.db2.gz KGKIIOQCBMYRNC-UHFFFAOYSA-N 1 2 176.263 1.996 50 0 in-vitro ADAALO Nc1ccc(Cl)n2cc[nH+]c12 74375692 171112060 /nfs/dbraw/zinc/11/20/60/171112060.db2.gz ALURKNFRJDSQLU-UHFFFAOYSA-N 1 2 167.599 1.570 50 0 in-vitro ADAALO c1c[nH+]c2c(c1)NCC2 82163112 171120925 /nfs/dbraw/zinc/12/09/25/171120925.db2.gz JKWQHCSGMTWRIQ-UHFFFAOYSA-N 1 2 120.155 1.050 50 0 in-vitro ADAALO C[NH2+]c1ccc(O)c(C)c1 2008757 171213490 /nfs/dbraw/zinc/21/34/90/171213490.db2.gz ZHTFQQMGQLXHQM-UHFFFAOYSA-N 1 2 137.182 1.742 50 0 in-vitro ADAALO Clc1nc(Cl)c2c(n1)C[NH2+]C2 89222987 171133804 /nfs/dbraw/zinc/13/38/04/171133804.db2.gz WJXFGDOFMONWMI-UHFFFAOYSA-N 1 2 190.033 1.387 50 0 in-vitro ADAALO Nc1ccc([NH3+])c2c1CCC2 90598739 171134444 /nfs/dbraw/zinc/13/44/44/171134444.db2.gz WIEMGWZRZHMNGP-UHFFFAOYSA-N 1 2 148.209 1.340 50 0 in-vitro ADAALO CN(C)c1[nH]c2ccccc2[nH+]1 100179858 171144390 /nfs/dbraw/zinc/14/43/90/171144390.db2.gz NMTCCVZABWWGSB-UHFFFAOYSA-N 1 2 161.208 1.629 50 0 ADAALO C[NH2+]c1ccc(O)cc1C 5160125 171159560 /nfs/dbraw/zinc/15/95/60/171159560.db2.gz BODIKTRHOMTUCO-UHFFFAOYSA-N 1 2 137.182 1.742 50 0 ADAALO Cc1cc[nH+]c(N)c1Cl 21981816 171181955 /nfs/dbraw/zinc/18/19/55/171181955.db2.gz ATBLRRXUGPZNKX-UHFFFAOYSA-N 1 2 142.589 1.626 50 0 ADAALO c1ccc(C[NH+]2CC2)cc1 1561527 171221067 /nfs/dbraw/zinc/22/10/67/171221067.db2.gz CASDNPHWJOQUQX-UHFFFAOYSA-N 1 2 133.194 1.502 50 0 ADAALO c1cc(C[NH+]2CCOCC2)cs1 19642337 171213676 /nfs/dbraw/zinc/21/36/76/171213676.db2.gz BOIUIXIIDQSUDA-UHFFFAOYSA-N 1 2 183.276 1.580 50 0 ADAALO Cc1cnccc1-c1[nH]cc[nH+]1 133022424 204020774 /nfs/dbraw/zinc/02/07/74/204020774.db2.gz OBWKGHQSZOBCTC-UHFFFAOYSA-N 1 2 159.192 1.780 50 0 ADAALO [NH3+]C1=CN(c2ccccc2)CC1 5395091 207351416 /nfs/dbraw/zinc/35/14/16/207351416.db2.gz OFIMDEDHDBGLOG-UHFFFAOYSA-N 1 2 160.220 1.697 50 0 ADAALO c1ccc(N[NH+]=C2CCCN2)nc1 3196789 351318119 /nfs/dbraw/zinc/31/81/19/351318119.db2.gz AZKDEOXMOQISEY-UHFFFAOYSA-N 1 2 176.223 1.190 50 0 ADAALO O=Cc1ccc(Cn2cc[nH+]c2)cc1 12370276 351364235 /nfs/dbraw/zinc/36/42/35/351364235.db2.gz PYVCQHSLEIAQET-UHFFFAOYSA-N 1 2 186.214 1.744 50 0 in-vitro ADAALO c1ccc([C@]23CCC[N@H+]2CCN3)cc1 71773434 351612840 /nfs/dbraw/zinc/61/28/40/351612840.db2.gz QJFWDBLABPFQPP-LBPRGKRZSA-N 1 2 188.274 1.538 50 0 ADAALO COc1cc[nH+]c([C@H](C)O)c1 59306575 325603686 /nfs/dbraw/zinc/60/36/86/325603686.db2.gz OVCBUNMKJZUZSX-LURJTMIESA-N 1 2 153.181 1.144 50 0 ADAALO CCc1[nH+]c(C)ccc1O 36605 342924581 /nfs/dbraw/zinc/92/45/81/342924581.db2.gz JPGDYIGSCHWQCC-UHFFFAOYSA-N 1 2 137.182 1.658 50 0 in-vitro ADAALO CN(C)c1ccc([NH+](C)C)cc1 57632 342925547 /nfs/dbraw/zinc/92/55/47/342925547.db2.gz CJAOGUFAAWZWNI-UHFFFAOYSA-N 1 2 164.252 1.819 50 0 in-vitro ADAALO CC(C)Nc1[nH+]cnc2c1cnn2C 73429 342925994 /nfs/dbraw/zinc/92/59/94/342925994.db2.gz QCNKANMXWVTKBH-UHFFFAOYSA-N 1 2 191.238 1.184 50 0 ADAALO Cc1cc(NCc2ccco2)nc[nH+]1 126854 342927369 /nfs/dbraw/zinc/92/73/69/342927369.db2.gz NBKNIZKSVNHJNT-UHFFFAOYSA-N 1 2 189.218 1.990 50 0 in-vitro ADAALO Cc1[nH+]cccc1O 153239 342928667 /nfs/dbraw/zinc/92/86/67/342928667.db2.gz AQSRRZGQRFFFGS-UHFFFAOYSA-N 1 2 109.128 1.096 50 0 biogenic,in-vitro ADAALO c1cncc(C2=[NH+]CCC2)c1 159590 342929716 /nfs/dbraw/zinc/92/97/16/342929716.db2.gz DPNGWXJMIILTBS-UHFFFAOYSA-N 1 2 146.193 1.665 50 0 endogenous,in-man ADAALO CCc1[nH]c(C)c(C=O)[nH+]1 164638 342930422 /nfs/dbraw/zinc/93/04/22/342930422.db2.gz RLBMKAXUSJOVJI-UHFFFAOYSA-N 1 2 138.170 1.093 50 0 in-vitro ADAALO Cc1[nH]c2ccccc2[nH+]1 164607 342930546 /nfs/dbraw/zinc/93/05/46/342930546.db2.gz LDZYRENCLPUXAX-UHFFFAOYSA-N 1 2 132.166 1.871 50 0 in-vitro ADAALO Cc1ccc(O)c(C)[nH+]1 163498 342930590 /nfs/dbraw/zinc/93/05/90/342930590.db2.gz AMQJAKKATFMFTR-UHFFFAOYSA-N 1 2 123.155 1.404 50 0 in-vitro ADAALO Cc1c(N)ccc([NH3+])c1C 337318 342934451 /nfs/dbraw/zinc/93/44/51/342934451.db2.gz GZVVXXLYQIFVCA-UHFFFAOYSA-N 1 2 136.198 1.468 50 0 in-vitro ADAALO Cc1cc(N)c(Cl)n[nH+]1 337101 342934516 /nfs/dbraw/zinc/93/45/16/342934516.db2.gz INZOBLXGFYBPDW-UHFFFAOYSA-N 1 2 143.577 1.021 50 0 ADAALO Cc1cc([NH3+])ccc1N 388337 342935628 /nfs/dbraw/zinc/93/56/28/342935628.db2.gz OBCSAIDCZQSFQH-UHFFFAOYSA-N 1 2 122.171 1.159 50 0 in-vitro ADAALO C[NH2+]c1ccc(O)cc1 388191 342935712 /nfs/dbraw/zinc/93/57/12/342935712.db2.gz ZFIQGRISGKSVAG-UHFFFAOYSA-N 1 2 123.155 1.434 50 0 in-vitro ADAALO Cc1cc([NH3+])c(C)cc1N 389587 342935980 /nfs/dbraw/zinc/93/59/80/342935980.db2.gz BWAPJIHJXDYDPW-UHFFFAOYSA-N 1 2 136.198 1.468 50 0 in-vitro ADAALO Cc1cc2[nH+]cn(CO)c2cc1C 393643 342936744 /nfs/dbraw/zinc/93/67/44/342936744.db2.gz PFCNDSQZKWGKTN-UHFFFAOYSA-N 1 2 176.219 1.603 50 0 in-vitro ADAALO Cc1cc2[nH]c(CCO)[nH+]c2cc1C 394033 342936929 /nfs/dbraw/zinc/93/69/29/342936929.db2.gz ANXOROSZGFVMLW-UHFFFAOYSA-N 1 2 190.246 1.715 50 0 in-vitro ADAALO C[C@H](O)c1[nH+]c2cc(N)ccc2n1C 804272 342941539 /nfs/dbraw/zinc/94/15/39/342941539.db2.gz PTLXUUYCWGCBOB-LURJTMIESA-N 1 2 191.234 1.209 50 0 ADAALO Cc1cc2sc(N)[nH+]c2cc1N 873872 342941563 /nfs/dbraw/zinc/94/15/63/342941563.db2.gz RIMRHYSSLBGHNL-UHFFFAOYSA-N 1 2 179.248 1.769 50 0 ADAALO CCc1c[nH+]ccc1C 967180 342942359 /nfs/dbraw/zinc/94/23/59/342942359.db2.gz JDQNYWYMNFRKNQ-UHFFFAOYSA-N 1 2 121.183 1.952 50 0 ADAALO Cc1cccc(C)[nH+]1 967330 342942381 /nfs/dbraw/zinc/94/23/81/342942381.db2.gz OISVCGZHLKNMSJ-UHFFFAOYSA-N 1 2 107.156 1.698 50 0 endogenous,in-man ADAALO Cc1cc[nH+]cc1 967366 342942473 /nfs/dbraw/zinc/94/24/73/342942473.db2.gz FKNQCJSGGFJEIZ-UHFFFAOYSA-N 1 2 93.129 1.390 50 0 in-vivo ADAALO C[n+]1cc(O)cc2ccccc21 1233338 342943686 /nfs/dbraw/zinc/94/36/86/342943686.db2.gz GCTBEVNSTBKIHQ-UHFFFAOYSA-O 1 2 160.196 1.370 50 0 ADAALO Cc1[nH]c2cccc(N)c2[nH+]1 1235079 342943721 /nfs/dbraw/zinc/94/37/21/342943721.db2.gz USVXDODAPOBXCF-UHFFFAOYSA-N 1 2 147.181 1.454 50 0 ADAALO CCc1[nH+]c(C=O)c2ccccn12 1237973 342944136 /nfs/dbraw/zinc/94/41/36/342944136.db2.gz VUOGFRNHRWUAJR-UHFFFAOYSA-N 1 2 174.203 1.709 50 0 in-vitro ADAALO Cc1[nH+]c(C=O)c2ccccn12 1237971 342944195 /nfs/dbraw/zinc/94/41/95/342944195.db2.gz VBGXAPXLVGMZBR-UHFFFAOYSA-N 1 2 160.176 1.455 50 0 in-vitro ADAALO CC1=CSC2=[NH+]CCN12 1391572 342944615 /nfs/dbraw/zinc/94/46/15/342944615.db2.gz GOXKEFJIGQQOOV-UHFFFAOYSA-N 1 2 140.211 1.266 50 0 ADAALO C[C@H](O)c1ccc(-n2cc[nH+]c2)cc1 1395786 342944793 /nfs/dbraw/zinc/94/47/93/342944793.db2.gz ZILVMLWWVGDAHG-VIFPVBQESA-N 1 2 188.230 1.926 50 0 ADAALO Cc1ccn2c(CO)c(C)[nH+]c2c1 1400675 342944993 /nfs/dbraw/zinc/94/49/93/342944993.db2.gz PFDTWSOHZOMIBM-UHFFFAOYSA-N 1 2 176.219 1.443 50 0 ADAALO Cc1cccc2[nH+]c[nH]c12 1442754 342945200 /nfs/dbraw/zinc/94/52/00/342945200.db2.gz QCXGJTGMGJOYDP-UHFFFAOYSA-N 1 2 132.166 1.871 50 0 in-vitro ADAALO Cc1cccc2[nH]c[nH+]c12 1442754 342945202 /nfs/dbraw/zinc/94/52/02/342945202.db2.gz QCXGJTGMGJOYDP-UHFFFAOYSA-N 1 2 132.166 1.871 50 0 in-vitro ADAALO C[NH+](C)CC(=O)c1ccccc1 1626872 342952536 /nfs/dbraw/zinc/95/25/36/342952536.db2.gz UMLWXYJZDNNBTD-UHFFFAOYSA-N 1 2 163.220 1.431 50 0 ADAALO C[NH+](C)c1ccc(O)cc1 1669690 342956053 /nfs/dbraw/zinc/95/60/53/342956053.db2.gz JVVRCYWZTJLJSG-UHFFFAOYSA-N 1 2 137.182 1.458 50 0 in-man ADAALO CC1=[NH+]CCS1 2038687 342968400 /nfs/dbraw/zinc/96/84/00/342968400.db2.gz JUIQOABNSLTJSW-UHFFFAOYSA-N 1 2 101.174 1.152 50 0 endogenous,in-man ADAALO CCc1cccc(C)[nH+]1 2039879 342968550 /nfs/dbraw/zinc/96/85/50/342968550.db2.gz SFSXNVBMAODLGN-UHFFFAOYSA-N 1 2 121.183 1.952 50 0 in-vitro ADAALO CC1=[NH+]CCn2cccc21 2464491 342972234 /nfs/dbraw/zinc/97/22/34/342972234.db2.gz UQKRKTNWNQKYDK-UHFFFAOYSA-N 1 2 134.182 1.311 50 0 ADAALO C[C@H](c1ccccc1)[N@@H+]1C[C@@H]1CO 2526516 342974175 /nfs/dbraw/zinc/97/41/75/342974175.db2.gz BMEHDCBKAUDFBH-DFWSTUSTSA-N 1 2 177.247 1.424 50 0 ADAALO C[C@H](c1ccccc1)[N@H+]1C[C@@H]1CO 2526516 342974177 /nfs/dbraw/zinc/97/41/77/342974177.db2.gz BMEHDCBKAUDFBH-DFWSTUSTSA-N 1 2 177.247 1.424 50 0 ADAALO C[C@H](c1ccccc1)[N@@H+]1C[C@H]1CO 2526518 342974226 /nfs/dbraw/zinc/97/42/26/342974226.db2.gz BMEHDCBKAUDFBH-BVAQLPTGSA-N 1 2 177.247 1.424 50 0 ADAALO C[C@H](c1ccccc1)[N@H+]1C[C@H]1CO 2526518 342974229 /nfs/dbraw/zinc/97/42/29/342974229.db2.gz BMEHDCBKAUDFBH-BVAQLPTGSA-N 1 2 177.247 1.424 50 0 ADAALO Cc1ccc2c(NN)cc[nH+]c2c1 2564382 342977163 /nfs/dbraw/zinc/97/71/63/342977163.db2.gz UCXZZGTXWNNKQI-UHFFFAOYSA-N 1 2 173.219 1.829 50 0 ADAALO Cc1cccc2c(NN)cc[nH+]c12 2564383 342977331 /nfs/dbraw/zinc/97/73/31/342977331.db2.gz SUSYTHMNOJICKQ-UHFFFAOYSA-N 1 2 173.219 1.829 50 0 in-vitro ADAALO CCC[N@@H+]1CCCC(=O)C1 2579273 342978620 /nfs/dbraw/zinc/97/86/20/342978620.db2.gz SZWFGCRTUHNBQX-UHFFFAOYSA-N 1 2 141.214 1.061 50 0 in-vitro ADAALO CCC[N@H+]1CCCC(=O)C1 2579273 342978622 /nfs/dbraw/zinc/97/86/22/342978622.db2.gz SZWFGCRTUHNBQX-UHFFFAOYSA-N 1 2 141.214 1.061 50 0 in-vitro ADAALO C[NH+](C)/C=C/C(=O)Nc1ccccc1 3125112 342981208 /nfs/dbraw/zinc/98/12/08/342981208.db2.gz OKCBHGFXUXGAFU-CMDGGOBGSA-N 1 2 190.246 1.700 50 0 ADAALO CC(C)Nc1cccc[nH+]1 3249316 342981797 /nfs/dbraw/zinc/98/17/97/342981797.db2.gz JQPJCPJUEYREHV-UHFFFAOYSA-N 1 2 136.198 1.902 50 0 ADAALO Cc1[nH+]c2ccccn2c1CO 3880876 342985789 /nfs/dbraw/zinc/98/57/89/342985789.db2.gz SEKFTKBRYHPGEI-UHFFFAOYSA-N 1 2 162.192 1.135 50 0 in-vitro ADAALO Cc1ccc(CO)c(C)[nH+]1 3953296 342986028 /nfs/dbraw/zinc/98/60/28/342986028.db2.gz AGGDOLFSEUKNKM-UHFFFAOYSA-N 1 2 137.182 1.191 50 0 in-vitro ADAALO CC1=[NH+]CCc2cc3c(cc21)OCO3 4104922 342987631 /nfs/dbraw/zinc/98/76/31/342987631.db2.gz YLUYJLOJLQVWPT-UHFFFAOYSA-N 1 2 189.214 1.780 50 0 biogenic,in-vitro ADAALO CC1=[NH+]CCn2c(C)ccc21 4128397 342987729 /nfs/dbraw/zinc/98/77/29/342987729.db2.gz GITTWWOXNOHVBD-UHFFFAOYSA-N 1 2 148.209 1.619 50 0 ADAALO Cc1ccn2cc(C)[nH+]c2c1 4235110 342989541 /nfs/dbraw/zinc/98/95/41/342989541.db2.gz GYCGFNPVXKJNTL-UHFFFAOYSA-N 1 2 146.193 1.951 50 0 in-vitro ADAALO Cc1[nH+]cc(Br)n1C 4352760 342990852 /nfs/dbraw/zinc/99/08/52/342990852.db2.gz WIRCWIXZNDCIST-UHFFFAOYSA-N 1 2 175.029 1.491 50 0 in-vitro ADAALO CCc1[nH]c(C)c[nH+]1 4555707 342992750 /nfs/dbraw/zinc/99/27/50/342992750.db2.gz ULKLGIFJWFIQFF-UHFFFAOYSA-N 1 2 110.160 1.281 50 0 ADAALO Cc1[nH+]c2cc3nccnc3cc2n1C 4623443 342993685 /nfs/dbraw/zinc/99/36/85/342993685.db2.gz UZHOWOCLAZAVAU-UHFFFAOYSA-N 1 2 198.229 1.825 50 0 ADAALO Cc1cc2[nH+]c[nH]c2c(C)c1O 5061115 342998518 /nfs/dbraw/zinc/99/85/18/342998518.db2.gz SJVHEJUZWOOPIJ-UHFFFAOYSA-N 1 2 162.192 1.885 50 0 ADAALO Cc1[nH]c([C@H](O)C(F)(F)F)c[nH+]1 5285760 343000586 /nfs/dbraw/zinc/00/05/86/343000586.db2.gz OCWKXTRYORMEFV-YFKPBYRVSA-N 1 2 180.129 1.314 50 0 ADAALO Cc1[nH]cc([C@H](O)C(F)(F)F)[nH+]1 5285760 343000588 /nfs/dbraw/zinc/00/05/88/343000588.db2.gz OCWKXTRYORMEFV-YFKPBYRVSA-N 1 2 180.129 1.314 50 0 ADAALO Cc1[nH]cc([C@@H](O)C(F)(F)F)[nH+]1 5285761 343000820 /nfs/dbraw/zinc/00/08/20/343000820.db2.gz OCWKXTRYORMEFV-RXMQYKEDSA-N 1 2 180.129 1.314 50 0 ADAALO CN1CCn2c1[nH+]c1ccccc12 5334696 343001236 /nfs/dbraw/zinc/00/12/36/343001236.db2.gz DELZHEHSMXKZPD-UHFFFAOYSA-N 1 2 173.219 1.486 50 0 ADAALO Cc1cc(CO)cc(C)[nH+]1 5330589 343001273 /nfs/dbraw/zinc/00/12/73/343001273.db2.gz DLDGHMPQNVTNRC-UHFFFAOYSA-N 1 2 137.182 1.191 50 0 in-vitro ADAALO Cc1cc([NH3+])cc(C)c1O 5419587 343002164 /nfs/dbraw/zinc/00/21/64/343002164.db2.gz OMVFXCQLSCPJNR-UHFFFAOYSA-N 1 2 137.182 1.591 50 0 in-vitro ADAALO CCCC1=[NH+]CCS1 5417587 343002345 /nfs/dbraw/zinc/00/23/45/343002345.db2.gz FOHLKSYCRUXPJC-UHFFFAOYSA-N 1 2 129.228 1.932 50 0 ADAALO Cc1c[nH+]c(C)[nH]1 5425079 343002508 /nfs/dbraw/zinc/00/25/08/343002508.db2.gz LLPKQRMDOFYSGZ-UHFFFAOYSA-N 1 2 96.133 1.027 50 0 in-vitro ADAALO Cc1cc([NH3+])cc(C)c1N 5425016 343002555 /nfs/dbraw/zinc/00/25/55/343002555.db2.gz MJAVQHPPPBDYAN-UHFFFAOYSA-N 1 2 136.198 1.468 50 0 in-vitro ADAALO CCC1=[NH+]CCCS1 5523291 343004073 /nfs/dbraw/zinc/00/40/73/343004073.db2.gz VOXJJNWLJIQOIG-UHFFFAOYSA-N 1 2 129.228 1.932 50 0 ADAALO Cc1[nH+]ccc2[nH]c(=O)ccc12 5765028 343008037 /nfs/dbraw/zinc/00/80/37/343008037.db2.gz OCCZJXAHSUCJSA-UHFFFAOYSA-N 1 2 160.176 1.232 50 0 in-man ADAALO Cc1cccc(C[C@@H](C)O)[nH+]1 5931307 343009909 /nfs/dbraw/zinc/00/99/09/343009909.db2.gz UXBJKXQFCAWOHW-MRVPVSSYSA-N 1 2 151.209 1.313 50 0 ADAALO Cc1ccc2[nH]c[nH+]c2c1 5988533 343010917 /nfs/dbraw/zinc/01/09/17/343010917.db2.gz RWXZXCZBMQPOBF-UHFFFAOYSA-N 1 2 132.166 1.871 50 0 in-vivo ADAALO Cc1cc(CCCO)cc[nH+]1 8701022 343019984 /nfs/dbraw/zinc/01/99/84/343019984.db2.gz UMXAJVQJBCZNOR-UHFFFAOYSA-N 1 2 151.209 1.315 50 0 ADAALO CCn1c(CO)[nH+]c2cc(N)ccc21 6678475 343016039 /nfs/dbraw/zinc/01/60/39/343016039.db2.gz RNKNIORROVYSFT-UHFFFAOYSA-N 1 2 191.234 1.131 50 0 ADAALO CCc1cc[nH+]cc1C 8294966 343018066 /nfs/dbraw/zinc/01/80/66/343018066.db2.gz NJQZTGGQYUUYKS-UHFFFAOYSA-N 1 2 121.183 1.952 50 0 ADAALO Cc1ccc[nH+]c1C 8294963 343018224 /nfs/dbraw/zinc/01/82/24/343018224.db2.gz HPYNZHMRTTWQTB-UHFFFAOYSA-N 1 2 107.156 1.698 50 0 in-vitro ADAALO Cc1c[nH+]cc(C)c1 8294960 343018261 /nfs/dbraw/zinc/01/82/61/343018261.db2.gz HWWYDZCSSYKIAD-UHFFFAOYSA-N 1 2 107.156 1.698 50 0 in-vitro ADAALO Cc1cc[nH+]cc1C 8294959 343018293 /nfs/dbraw/zinc/01/82/93/343018293.db2.gz NURQLCJSMXZBPC-UHFFFAOYSA-N 1 2 107.156 1.698 50 0 ADAALO Cc1ccc(C)[nH+]c1 8294955 343018305 /nfs/dbraw/zinc/01/83/05/343018305.db2.gz XWKFPIODWVPXLX-UHFFFAOYSA-N 1 2 107.156 1.698 50 0 ADAALO Cc1ccc2[nH+]c(C)c(CO)n2c1 9238502 343021057 /nfs/dbraw/zinc/02/10/57/343021057.db2.gz IJQFOSCDFVYABG-UHFFFAOYSA-N 1 2 176.219 1.443 50 0 ADAALO Cc1ccc2[nH+]cn(C)c2c1 9191608 343021073 /nfs/dbraw/zinc/02/10/73/343021073.db2.gz FARVSSLSGAIQMM-UHFFFAOYSA-N 1 2 146.193 1.882 50 0 in-vitro ADAALO Cc1ccc2c(c1)[nH+]cn2C 9191587 343021163 /nfs/dbraw/zinc/02/11/63/343021163.db2.gz NXXPJYIEZAQGHX-UHFFFAOYSA-N 1 2 146.193 1.882 50 0 ADAALO Cc1[nH+]c2cccc(C)n2c1CO 9238499 343021332 /nfs/dbraw/zinc/02/13/32/343021332.db2.gz YGIRWENIFTYLQP-UHFFFAOYSA-N 1 2 176.219 1.443 50 0 ADAALO C[C@H](O)c1[nH]c2ccc(N)cc2[nH+]1 10338352 343022004 /nfs/dbraw/zinc/02/20/04/343022004.db2.gz LHBIQQWXXNJTFU-YFKPBYRVSA-N 1 2 177.207 1.198 50 0 in-vitro ADAALO Cc1ccn2cc[nH+]c2c1 12356995 343028747 /nfs/dbraw/zinc/02/87/47/343028747.db2.gz IQDUNRGHZFBKLT-UHFFFAOYSA-N 1 2 132.166 1.643 50 0 in-vitro ADAALO CN1CCc2cc([NH3+])ccc21 12370604 343029244 /nfs/dbraw/zinc/02/92/44/343029244.db2.gz JYSFDZGGGCGZGO-UHFFFAOYSA-N 1 2 148.209 1.261 50 0 in-vitro ADAALO Cc1cccc(C[C@H](C)O)[nH+]1 12397653 343029975 /nfs/dbraw/zinc/02/99/75/343029975.db2.gz UXBJKXQFCAWOHW-QMMMGPOBSA-N 1 2 151.209 1.313 50 0 ADAALO Cc1ccc2[nH+]c(C)cn2c1 13284868 343033765 /nfs/dbraw/zinc/03/37/65/343033765.db2.gz BIDSWBVPZVMUTI-UHFFFAOYSA-N 1 2 146.193 1.951 50 0 ADAALO Cc1cc[nH+]cc1O 13511085 343035085 /nfs/dbraw/zinc/03/50/85/343035085.db2.gz WYOZXMYWGIJYSQ-UHFFFAOYSA-N 1 2 109.128 1.096 50 0 in-vitro ADAALO CC(C)n1cc[nH+]c1 14516305 343039185 /nfs/dbraw/zinc/03/91/85/343039185.db2.gz IPIORGCOGQZEHO-UHFFFAOYSA-N 1 2 110.160 1.464 50 0 in-vitro ADAALO Cc1[nH+]ccc2[nH]cc(C=O)c12 14986164 343041004 /nfs/dbraw/zinc/04/10/04/343041004.db2.gz KKJQTBKKEANCCA-UHFFFAOYSA-N 1 2 160.176 1.684 50 0 ADAALO Cc1ccc2[nH]c(CCO)[nH+]c2c1 15635511 343042200 /nfs/dbraw/zinc/04/22/00/343042200.db2.gz JCTXVOXHNXUCGG-UHFFFAOYSA-N 1 2 176.219 1.406 50 0 in-vitro ADAALO Cc1ccc2[nH+]c(CCO)[nH]c2c1 15635511 343042202 /nfs/dbraw/zinc/04/22/02/343042202.db2.gz JCTXVOXHNXUCGG-UHFFFAOYSA-N 1 2 176.219 1.406 50 0 in-vitro ADAALO Cc1c[nH+]ccc1CCCO 15781491 343042450 /nfs/dbraw/zinc/04/24/50/343042450.db2.gz RHIAAWLXEDXJCS-UHFFFAOYSA-N 1 2 151.209 1.315 50 0 ADAALO Cc1cc(C)[nH+]c(CCO)c1 15781489 343042475 /nfs/dbraw/zinc/04/24/75/343042475.db2.gz RXQPCTUALPFOSW-UHFFFAOYSA-N 1 2 151.209 1.233 50 0 in-vitro ADAALO Cc1cc(C(CCO)CCO)cc[nH+]1 15781497 343042503 /nfs/dbraw/zinc/04/25/03/343042503.db2.gz OCWOXJZSQSGGIB-UHFFFAOYSA-N 1 2 195.262 1.238 50 0 ADAALO CCc1[nH+]cccc1O 15951910 343042949 /nfs/dbraw/zinc/04/29/49/343042949.db2.gz BYVJVUZSNXUNRW-UHFFFAOYSA-N 1 2 123.155 1.350 50 0 in-vitro ADAALO CCCCn1cc[nH+]c1 15865916 343043207 /nfs/dbraw/zinc/04/32/07/343043207.db2.gz MCMFEZDRQOJKMN-UHFFFAOYSA-N 1 2 124.187 1.683 50 0 in-vitro ADAALO Cc1cccc2[nH+]ccn12 15858156 343043236 /nfs/dbraw/zinc/04/32/36/343043236.db2.gz YFSMYPDRRLSNTH-UHFFFAOYSA-N 1 2 132.166 1.643 50 0 in-vitro ADAALO Cc1cc(C)c(O)c[nH+]1 16125315 343043742 /nfs/dbraw/zinc/04/37/42/343043742.db2.gz OICQOTPIZHVKQL-UHFFFAOYSA-N 1 2 123.155 1.404 50 0 ADAALO CC(C)[N@@H+]1CCCC(=O)C1 16698052 343044467 /nfs/dbraw/zinc/04/44/67/343044467.db2.gz CYQIRCHOEWIART-UHFFFAOYSA-N 1 2 141.214 1.060 50 0 in-vitro ADAALO CC(C)[N@H+]1CCCC(=O)C1 16698052 343044469 /nfs/dbraw/zinc/04/44/69/343044469.db2.gz CYQIRCHOEWIART-UHFFFAOYSA-N 1 2 141.214 1.060 50 0 in-vitro ADAALO Cc1[nH+]c(N)ccc1Br 19015078 343049109 /nfs/dbraw/zinc/04/91/09/343049109.db2.gz SEOZHXRTVJPQPZ-UHFFFAOYSA-N 1 2 187.040 1.735 50 0 in-vitro ADAALO Cc1cc(N)[nH+]cc1Br 19015120 343049286 /nfs/dbraw/zinc/04/92/86/343049286.db2.gz JDNCMHOKWINDKI-UHFFFAOYSA-N 1 2 187.040 1.735 50 0 in-vitro ADAALO CN(C)c1cccc[nH+]1 19014797 343049396 /nfs/dbraw/zinc/04/93/96/343049396.db2.gz PSHKMPUSSFXUIA-UHFFFAOYSA-N 1 2 122.171 1.148 50 0 in-vitro ADAALO Cc1cccn2cc(CO)[nH+]c12 19091543 343050170 /nfs/dbraw/zinc/05/01/70/343050170.db2.gz USLQEDJXTXXZAC-UHFFFAOYSA-N 1 2 162.192 1.135 50 0 in-vitro ADAALO Cc1cccc2[nH+]cc(CO)n12 19091587 343050206 /nfs/dbraw/zinc/05/02/06/343050206.db2.gz MVDFZQQVFPAFCJ-UHFFFAOYSA-N 1 2 162.192 1.135 50 0 in-vitro ADAALO Cc1cccn2c(CO)c[nH+]c12 19091583 343050289 /nfs/dbraw/zinc/05/02/89/343050289.db2.gz BBSIMWBQHYAZGW-UHFFFAOYSA-N 1 2 162.192 1.135 50 0 in-vitro ADAALO CN([NH3+])C1CCCCC1 19167536 343051509 /nfs/dbraw/zinc/05/15/09/343051509.db2.gz KCHCXGVQNDVSKB-UHFFFAOYSA-N 1 2 128.219 1.125 50 0 ADAALO C[C@H]1CCC[C@@H](C)N1[NH3+] 19169210 343052101 /nfs/dbraw/zinc/05/21/01/343052101.db2.gz UAHWWAIVYPJROV-KNVOCYPGSA-N 1 2 128.219 1.123 50 0 in-vitro ADAALO C[C@H]1CCC[C@H](C)C1[NH2+]N 19264592 343052518 /nfs/dbraw/zinc/05/25/18/343052518.db2.gz HLKZZFZTIUYUKX-BQBZGAKWSA-N 1 2 142.246 1.274 50 0 ADAALO CC(C)OC(=O)[C@@H]([NH3+])c1ccccc1 19300220 343052941 /nfs/dbraw/zinc/05/29/41/343052941.db2.gz ZKEXQEOLDNOTPG-JTQLQIEISA-N 1 2 193.246 1.638 50 0 ADAALO Cc1ccc(C[NH+]2CCOCC2)o1 19642304 343057385 /nfs/dbraw/zinc/05/73/85/343057385.db2.gz HVXXKMUPTZYRPD-UHFFFAOYSA-N 1 2 181.235 1.420 50 0 ADAALO Cc1ccc(C[NH+]2CCN(C)CC2)o1 19633933 343057403 /nfs/dbraw/zinc/05/74/03/343057403.db2.gz JUJADIVIEFWSQK-UHFFFAOYSA-N 1 2 194.278 1.335 50 0 ADAALO C[NH+]1CCN(Cc2cccs2)CC1 19536282 343057509 /nfs/dbraw/zinc/05/75/09/343057509.db2.gz GNSXUKLYOCSYSS-UHFFFAOYSA-N 1 2 196.319 1.496 50 0 ADAALO CN1CC[NH+](Cc2ccco2)CC1 19537237 343057628 /nfs/dbraw/zinc/05/76/28/343057628.db2.gz LWGSJFVSHKGMNI-UHFFFAOYSA-N 1 2 180.251 1.027 50 0 ADAALO Cc1nc([C@@H]2CCCC[NH2+]2)no1 19686264 343058642 /nfs/dbraw/zinc/05/86/42/343058642.db2.gz OKBYMHXCUZZFMU-ZETCQYMHSA-N 1 2 167.212 1.193 50 0 in-vitro ADAALO Cc1noc(C)c1C[NH+]1CCOCC1 20218950 343069482 /nfs/dbraw/zinc/06/94/82/343069482.db2.gz PRJHVYNGNOSKLW-UHFFFAOYSA-N 1 2 196.250 1.124 50 0 ADAALO CC(C)Oc1cc[nH+]cc1N 20370778 343072494 /nfs/dbraw/zinc/07/24/94/343072494.db2.gz OMNWMGVJNXCUIQ-UHFFFAOYSA-N 1 2 152.197 1.451 50 0 ADAALO Cc1ccc2[nH+]c(CO)cn2c1 21951205 343076233 /nfs/dbraw/zinc/07/62/33/343076233.db2.gz AYLQQEGSDYADDW-UHFFFAOYSA-N 1 2 162.192 1.135 50 0 in-vitro ADAALO CC(C)c1ccc(N)c[nH+]1 21982260 343076870 /nfs/dbraw/zinc/07/68/70/343076870.db2.gz XYGFISRAXLLACA-UHFFFAOYSA-N 1 2 136.198 1.787 50 0 ADAALO Cc1cc(N)c[nH+]c1C 21985617 343077018 /nfs/dbraw/zinc/07/70/18/343077018.db2.gz FVIPZEZSEOZNTN-UHFFFAOYSA-N 1 2 122.171 1.281 50 0 ADAALO Cc1[nH]c(Br)c(C)[nH+]1 22126098 343079348 /nfs/dbraw/zinc/07/93/48/343079348.db2.gz VGFNRJCHIWPIPH-UHFFFAOYSA-N 1 2 175.029 1.789 50 0 in-vitro ADAALO Cc1c[nH]c2nc[nH+]cc12 26050372 343087446 /nfs/dbraw/zinc/08/74/46/343087446.db2.gz FOQWCSIQBWFFOM-UHFFFAOYSA-N 1 2 133.154 1.266 50 0 in-vitro ADAALO Cc1[nH+]c(N)ccc1C(F)(F)F 26459995 343088278 /nfs/dbraw/zinc/08/82/78/343088278.db2.gz BOZLZNQUCBZRRX-UHFFFAOYSA-N 1 2 176.141 1.991 50 0 ADAALO CC(C)Oc1ccc[nH+]c1N 26515446 343089323 /nfs/dbraw/zinc/08/93/23/343089323.db2.gz ZBQGINILKQBRSK-UHFFFAOYSA-N 1 2 152.197 1.451 50 0 in-vitro ADAALO Cn1c[nH+]cc1-c1cccnc1 28120201 343091699 /nfs/dbraw/zinc/09/16/99/343091699.db2.gz BWYNAQVMYILNCY-UHFFFAOYSA-N 1 2 159.192 1.482 50 0 ADAALO C[NH+](C)CC(=O)c1ccc(F)cc1 31773325 343094137 /nfs/dbraw/zinc/09/41/37/343094137.db2.gz VKQHJWXHBISWQN-UHFFFAOYSA-N 1 2 181.210 1.570 50 0 ADAALO Cc1ccc2[nH+]cc(CO)n2c1 31933381 343094668 /nfs/dbraw/zinc/09/46/68/343094668.db2.gz ZPJTYHBNEDSUHQ-UHFFFAOYSA-N 1 2 162.192 1.135 50 0 in-vitro ADAALO C[C@H](O)c1c[nH+]c2ccccn12 31935509 343094697 /nfs/dbraw/zinc/09/46/97/343094697.db2.gz JUVJDDJICZFPNX-ZETCQYMHSA-N 1 2 162.192 1.388 50 0 in-vitro ADAALO Cc1ccn2c(CO)c[nH+]c2c1 31933383 343094869 /nfs/dbraw/zinc/09/48/69/343094869.db2.gz CTJAEQWPGMTOLP-UHFFFAOYSA-N 1 2 162.192 1.135 50 0 in-vitro ADAALO CCn1c[nH+]c(C)c1 32167265 343099270 /nfs/dbraw/zinc/09/92/70/343099270.db2.gz JXZUHDMMANYKMX-UHFFFAOYSA-N 1 2 110.160 1.211 50 0 ADAALO Cc1c[nH+]cc(C)c1CO 33358772 343104283 /nfs/dbraw/zinc/10/42/83/343104283.db2.gz SZHUEIGUEWFQCA-UHFFFAOYSA-N 1 2 137.182 1.191 50 0 in-vitro ADAALO Cc1cc(N)ccc1-n1cc[nH+]c1 34075842 343109742 /nfs/dbraw/zinc/10/97/42/343109742.db2.gz IDERBIIMSOEWBR-UHFFFAOYSA-N 1 2 173.219 1.763 50 0 in-vitro ADAALO CCc1ccc(N)c[nH+]1 34171709 343112484 /nfs/dbraw/zinc/11/24/84/343112484.db2.gz ZKPKEODUAJQPCV-UHFFFAOYSA-N 1 2 122.171 1.226 50 0 in-vitro ADAALO Cc1cc(-n2cc[nH+]c2)ccc1N 34300639 343115959 /nfs/dbraw/zinc/11/59/59/343115959.db2.gz XEUDPJHDTZGULF-UHFFFAOYSA-N 1 2 173.219 1.763 50 0 ADAALO CN(C)[NH2+]C1CCCCC1 34723581 343124409 /nfs/dbraw/zinc/12/44/09/343124409.db2.gz XIPDBHWUBZEKFU-UHFFFAOYSA-N 1 2 142.246 1.385 50 0 ADAALO Cc1c[nH]c(-c2ccccc2N)[nH+]1 34479370 343120031 /nfs/dbraw/zinc/12/00/31/343120031.db2.gz INKJAFQCSWOQHM-UHFFFAOYSA-N 1 2 173.219 1.967 50 0 in-vitro ADAALO Cc1ccc2c(O)ccc(O)c2[nH+]1 34540122 343121545 /nfs/dbraw/zinc/12/15/45/343121545.db2.gz RKCIHPKMOAYMSX-UHFFFAOYSA-N 1 2 175.187 1.954 50 0 ADAALO CC[C@H](C)n1cc[nH+]c1 35143455 343129078 /nfs/dbraw/zinc/12/90/78/343129078.db2.gz GYKNBGLKLKMMJO-ZETCQYMHSA-N 1 2 124.187 1.854 50 0 in-vitro ADAALO CN(C)c1ccc2cc(N)ccc2[nH+]1 35343191 343132413 /nfs/dbraw/zinc/13/24/13/343132413.db2.gz GBQMOCHKQNPXAY-UHFFFAOYSA-N 1 2 187.246 1.883 50 0 in-vitro ADAALO Cc1c[nH+]c(N)cc1Br 35569808 343133069 /nfs/dbraw/zinc/13/30/69/343133069.db2.gz GFIZLNBSILWOTG-UHFFFAOYSA-N 1 2 187.040 1.735 50 0 in-vitro ADAALO Cc1c[nH+]c(N)cc1Cl 35569807 343133124 /nfs/dbraw/zinc/13/31/24/343133124.db2.gz LXLJJADZPBGRJA-UHFFFAOYSA-N 1 2 142.589 1.626 50 0 in-vitro ADAALO C[C@H]1CCC2=NCC=[NH+]C21 36173607 343141185 /nfs/dbraw/zinc/14/11/85/343141185.db2.gz COSMFKAROKURLX-LURJTMIESA-N 1 2 136.198 1.302 50 0 ADAALO C[C@H]1CCC2=[NH+]CC=NC21 36173607 343141186 /nfs/dbraw/zinc/14/11/86/343141186.db2.gz COSMFKAROKURLX-LURJTMIESA-N 1 2 136.198 1.302 50 0 ADAALO Cc1cc2[nH]c[nH+]c2c(N)c1C 36245276 343142754 /nfs/dbraw/zinc/14/27/54/343142754.db2.gz LJDXEBIUFPHIKD-UHFFFAOYSA-N 1 2 161.208 1.762 50 0 in-vitro ADAALO C[C@H]1CC(=O)C[N@@H+]1Cc1ccccc1 36438337 343145535 /nfs/dbraw/zinc/14/55/35/343145535.db2.gz YKPHLMHWFYQKLQ-JTQLQIEISA-N 1 2 189.258 1.850 50 0 in-vitro ADAALO C[C@H]1CC(=O)C[N@H+]1Cc1ccccc1 36438337 343145537 /nfs/dbraw/zinc/14/55/37/343145537.db2.gz YKPHLMHWFYQKLQ-JTQLQIEISA-N 1 2 189.258 1.850 50 0 in-vitro ADAALO Cc1cc(N(C)C)[nH+]cc1C=O 36455842 343146061 /nfs/dbraw/zinc/14/60/61/343146061.db2.gz WPSFOIQTQNCLRY-UHFFFAOYSA-N 1 2 164.208 1.269 50 0 ADAALO C[NH2+]CC(F)(F)C(F)(F)F 37034674 343158047 /nfs/dbraw/zinc/15/80/47/343158047.db2.gz ZHLRNSWKUOCRJF-UHFFFAOYSA-N 1 2 163.089 1.403 50 0 in-vitro ADAALO C[NH+](C)Cc1nc2ccc(N)cc2[nH]1 37272771 343165533 /nfs/dbraw/zinc/16/55/33/343165533.db2.gz MPBIOJIYQNKPFH-UHFFFAOYSA-N 1 2 190.250 1.207 50 0 ADAALO Cc1cc([NH3+])ccc1N(C)CCO 37383158 343167306 /nfs/dbraw/zinc/16/73/06/343167306.db2.gz QRBAKWPDKXIWSY-UHFFFAOYSA-N 1 2 180.251 1.006 50 0 ADAALO CC(C)[NH2+]CC(=O)OC(C)(C)C 37390589 343167573 /nfs/dbraw/zinc/16/75/73/343167573.db2.gz NGSAOBOSMSHVEN-UHFFFAOYSA-N 1 2 173.256 1.326 50 0 in-vitro ADAALO CC[C@H](C)[NH2+]CC(=O)OC(C)(C)C 37390537 343167736 /nfs/dbraw/zinc/16/77/36/343167736.db2.gz LNIUBWCOBIFOKW-QMMMGPOBSA-N 1 2 187.283 1.716 50 0 in-vitro ADAALO CCC[NH2+]CC(=O)OC(C)(C)C 37394094 343167761 /nfs/dbraw/zinc/16/77/61/343167761.db2.gz HLPWJXUCXVCZHI-UHFFFAOYSA-N 1 2 173.256 1.328 50 0 in-vitro ADAALO Cc1[nH+]c2ccccc2n1C[C@@H](C)O 37694363 343175650 /nfs/dbraw/zinc/17/56/50/343175650.db2.gz INWCXCQWTQSOQE-MRVPVSSYSA-N 1 2 190.246 1.726 50 0 ADAALO Cc1[nH+]c2ccccc2n1C[C@H](C)O 37694364 343175770 /nfs/dbraw/zinc/17/57/70/343175770.db2.gz INWCXCQWTQSOQE-QMMMGPOBSA-N 1 2 190.246 1.726 50 0 ADAALO Cc1cccc[nH+]1 38192546 343185643 /nfs/dbraw/zinc/18/56/43/343185643.db2.gz BSKHPKMHTQYZBB-UHFFFAOYSA-N 1 2 93.129 1.390 50 0 investigational,metabolite ADAALO CC(C)c1c[nH+]c[nH]1 38338287 343187259 /nfs/dbraw/zinc/18/72/59/343187259.db2.gz HINMGNHBDCADKG-UHFFFAOYSA-N 1 2 110.160 1.533 50 0 in-vitro ADAALO CC(C)c1c[nH]c[nH+]1 38338287 343187257 /nfs/dbraw/zinc/18/72/57/343187257.db2.gz HINMGNHBDCADKG-UHFFFAOYSA-N 1 2 110.160 1.533 50 0 in-vitro ADAALO Cc1c[nH+]c(C(C)C)[nH]1 38886271 343191913 /nfs/dbraw/zinc/19/19/13/343191913.db2.gz VGUCJSBVDMSYSU-UHFFFAOYSA-N 1 2 124.187 1.842 50 0 in-vitro ADAALO Cc1ccc2c([nH+]1)NCCC2=O 38888146 343192026 /nfs/dbraw/zinc/19/20/26/343192026.db2.gz JRMULBRHYILQJJ-UHFFFAOYSA-N 1 2 162.192 1.388 50 0 in-vitro ADAALO Cc1cc(O)c[nH+]c1C 38915836 343192343 /nfs/dbraw/zinc/19/23/43/343192343.db2.gz SDTRFFUZXBNJBE-UHFFFAOYSA-N 1 2 123.155 1.404 50 0 ADAALO Cc1cc2c[nH+]cnc2[nH]1 39053391 343194557 /nfs/dbraw/zinc/19/45/57/343194557.db2.gz ZOUHLNBTOVPCKV-UHFFFAOYSA-N 1 2 133.154 1.266 50 0 in-vitro ADAALO Cc1[nH+]cc2sccn12 39078433 343196513 /nfs/dbraw/zinc/19/65/13/343196513.db2.gz FXIWYNFUTCBBHS-UHFFFAOYSA-N 1 2 138.195 1.704 50 0 ADAALO Cc1c(CO)[nH+]c2ccccn12 39081642 343197025 /nfs/dbraw/zinc/19/70/25/343197025.db2.gz ZXHDTKSEXKBTTI-UHFFFAOYSA-N 1 2 162.192 1.135 50 0 in-vitro ADAALO Cc1cc(N)cc(Br)[nH+]1 39258451 343208713 /nfs/dbraw/zinc/20/87/13/343208713.db2.gz GKNGDJAGDPAQHO-UHFFFAOYSA-N 1 2 187.040 1.735 50 0 in-vitro ADAALO Cc1nc(N)c2ccccc2[nH+]1 39268352 343209173 /nfs/dbraw/zinc/20/91/73/343209173.db2.gz TUFODHJZPSTPIT-UHFFFAOYSA-N 1 2 159.192 1.520 50 0 ADAALO C[N@@H+]1CCC(=O)[C@H](c2ccccc2)C1 39286675 343209977 /nfs/dbraw/zinc/20/99/77/343209977.db2.gz SJMPVSIWZXUUET-NSHDSACASA-N 1 2 189.258 1.675 50 0 in-vitro ADAALO C[N@H+]1CCC(=O)[C@H](c2ccccc2)C1 39286675 343209980 /nfs/dbraw/zinc/20/99/80/343209980.db2.gz SJMPVSIWZXUUET-NSHDSACASA-N 1 2 189.258 1.675 50 0 in-vitro ADAALO C[N@@H+]1CCC(=O)[C@@H](c2ccccc2)C1 39286676 343210167 /nfs/dbraw/zinc/21/01/67/343210167.db2.gz SJMPVSIWZXUUET-LLVKDONJSA-N 1 2 189.258 1.675 50 0 in-vitro ADAALO C[N@H+]1CCC(=O)[C@@H](c2ccccc2)C1 39286676 343210169 /nfs/dbraw/zinc/21/01/69/343210169.db2.gz SJMPVSIWZXUUET-LLVKDONJSA-N 1 2 189.258 1.675 50 0 in-vitro ADAALO Cc1cc(C[N@@H+]2CCO[C@@H](C)C2)on1 40024337 343214733 /nfs/dbraw/zinc/21/47/33/343214733.db2.gz KBZRGFODFCMXCI-VIFPVBQESA-N 1 2 196.250 1.204 50 0 ADAALO Cc1cc(C[N@H+]2CCO[C@@H](C)C2)on1 40024337 343214735 /nfs/dbraw/zinc/21/47/35/343214735.db2.gz KBZRGFODFCMXCI-VIFPVBQESA-N 1 2 196.250 1.204 50 0 ADAALO Cc1cc(Cl)nc(-n2cc[nH+]c2)n1 40435053 343218346 /nfs/dbraw/zinc/21/83/46/343218346.db2.gz YYSGAJYXZTYTDF-UHFFFAOYSA-N 1 2 194.625 1.624 50 0 ADAALO Cc1c(Cl)c[nH+]c(N)c1N 40448522 343218415 /nfs/dbraw/zinc/21/84/15/343218415.db2.gz RSWAKJOKUAKTLU-UHFFFAOYSA-N 1 2 157.604 1.208 50 0 ADAALO Cc1cc(Cl)cc(N)[nH+]1 40448287 343218478 /nfs/dbraw/zinc/21/84/78/343218478.db2.gz IKKMKJOVXQEEHS-UHFFFAOYSA-N 1 2 142.589 1.626 50 0 in-vitro ADAALO CC(C)c1cc(N)nc[nH+]1 40766214 343223168 /nfs/dbraw/zinc/22/31/68/343223168.db2.gz ZVKFQZPWQXBUOJ-UHFFFAOYSA-N 1 2 137.186 1.182 50 0 in-vitro ADAALO Cc1cn2c(N)cccc2[nH+]1 42383602 343240995 /nfs/dbraw/zinc/24/09/95/343240995.db2.gz RWOFFJUHGYUNOD-UHFFFAOYSA-N 1 2 147.181 1.225 50 0 in-vitro ADAALO Cc1cc(-c2[nH]cc[nH+]2)ccc1N 42414895 343241601 /nfs/dbraw/zinc/24/16/01/343241601.db2.gz LBXSZESDOPBUKZ-UHFFFAOYSA-N 1 2 173.219 1.967 50 0 ADAALO Cc1c[nH]c(-c2ccc(N)cc2)[nH+]1 42414884 343241634 /nfs/dbraw/zinc/24/16/34/343241634.db2.gz ACSYNDFWUVQADK-UHFFFAOYSA-N 1 2 173.219 1.967 50 0 ADAALO CCc1cc[nH+]cc1N 42750245 343248921 /nfs/dbraw/zinc/24/89/21/343248921.db2.gz GPGQIDCPGHSCGP-UHFFFAOYSA-N 1 2 122.171 1.226 50 0 in-vitro ADAALO Cc1cc([NH3+])ccc1N1CC[C@@H](O)C1 42783232 343249327 /nfs/dbraw/zinc/24/93/27/343249327.db2.gz LLUHYADUGJCIEN-SNVBAGLBSA-N 1 2 192.262 1.148 50 0 ADAALO Cc1cc([NH3+])ccc1N1CC[C@H](O)C1 42783231 343249472 /nfs/dbraw/zinc/24/94/72/343249472.db2.gz LLUHYADUGJCIEN-JTQLQIEISA-N 1 2 192.262 1.148 50 0 ADAALO CC(C)Oc1cc(N)cc[nH+]1 43569489 343256146 /nfs/dbraw/zinc/25/61/46/343256146.db2.gz DUISQAUONICSBN-UHFFFAOYSA-N 1 2 152.197 1.451 50 0 in-vitro ADAALO Cc1[nH+]ccn1-c1nccc(Cl)n1 44117935 343260335 /nfs/dbraw/zinc/26/03/35/343260335.db2.gz PQTSLDVBIWYMCZ-UHFFFAOYSA-N 1 2 194.625 1.624 50 0 ADAALO Cc1cc(CO)c[nH+]c1C 44136379 343261373 /nfs/dbraw/zinc/26/13/73/343261373.db2.gz SMSDCRBZGFDBNU-UHFFFAOYSA-N 1 2 137.182 1.191 50 0 in-vitro ADAALO Cc1nc(N)cc(C(C)(C)C)[nH+]1 44262530 343263088 /nfs/dbraw/zinc/26/30/88/343263088.db2.gz BVVMZMZUCSUOTK-UHFFFAOYSA-N 1 2 165.240 1.665 50 0 in-vitro ADAALO CC[C@H]([NH2+]C)C(=O)OC(C)(C)C 44626749 343267424 /nfs/dbraw/zinc/26/74/24/343267424.db2.gz WGYAGNZRMFICLQ-ZETCQYMHSA-N 1 2 173.256 1.326 50 0 ADAALO CC[C@@H]([NH2+]C)C(=O)OC(C)(C)C 44626751 343267748 /nfs/dbraw/zinc/26/77/48/343267748.db2.gz WGYAGNZRMFICLQ-SSDOTTSWSA-N 1 2 173.256 1.326 50 0 ADAALO Cc1c[nH+]cc2[nH]ccc12 44712726 343268316 /nfs/dbraw/zinc/26/83/16/343268316.db2.gz XAARYQDTXBRXAA-UHFFFAOYSA-N 1 2 132.166 1.871 50 0 in-vitro ADAALO COc1cc2[nH]c(C)cc2c[nH+]1 44713131 343268731 /nfs/dbraw/zinc/26/87/31/343268731.db2.gz PSDIZGJRWIDBJY-UHFFFAOYSA-N 1 2 162.192 1.880 50 0 ADAALO Cc1[nH+]cnc2[nH]ccc12 44832045 343270226 /nfs/dbraw/zinc/27/02/26/343270226.db2.gz QWIAHMVNMONKCU-UHFFFAOYSA-N 1 2 133.154 1.266 50 0 in-vitro ADAALO Cc1[nH]c2cc[nH+]cc2c1C=O 45328846 343272032 /nfs/dbraw/zinc/27/20/32/343272032.db2.gz PKWZGJKTZOKXLY-UHFFFAOYSA-N 1 2 160.176 1.684 50 0 ADAALO Cc1nn(C)cc1C[NH2+]CC(F)F 47474238 343273309 /nfs/dbraw/zinc/27/33/09/343273309.db2.gz XMELFOSECYMAMB-UHFFFAOYSA-N 1 2 189.209 1.083 50 0 ADAALO CCc1nc([C@@H]2CCCC[NH2+]2)no1 48285385 343274001 /nfs/dbraw/zinc/27/40/01/343274001.db2.gz JTINBOGNUWUGGZ-ZETCQYMHSA-N 1 2 181.239 1.447 50 0 in-vitro ADAALO CCc1nc([C@H]2CCCC[NH2+]2)no1 48285387 343274258 /nfs/dbraw/zinc/27/42/58/343274258.db2.gz JTINBOGNUWUGGZ-SSDOTTSWSA-N 1 2 181.239 1.447 50 0 in-vitro ADAALO Cc1cc(C=O)ccc1-n1cc[nH+]c1 50545100 343284503 /nfs/dbraw/zinc/28/45/03/343284503.db2.gz OTCAGVCPNNZKRU-UHFFFAOYSA-N 1 2 186.214 1.993 50 0 ADAALO Cc1cc(-n2cc[nH+]c2)ccc1CO 50583663 343285211 /nfs/dbraw/zinc/28/52/11/343285211.db2.gz IDFNSKGQDLMACN-UHFFFAOYSA-N 1 2 188.230 1.673 50 0 in-vitro ADAALO Cc1[nH+]cn(-c2ccc(N)cn2)c1C 51925460 343296227 /nfs/dbraw/zinc/29/62/27/343296227.db2.gz DGRSISJZUPZHPS-UHFFFAOYSA-N 1 2 188.234 1.466 50 0 ADAALO Cc1nc(Cl)cc(-n2cc[nH+]c2)n1 52837592 343310511 /nfs/dbraw/zinc/31/05/11/343310511.db2.gz FGEXTPIVWVLXMW-UHFFFAOYSA-N 1 2 194.625 1.624 50 0 in-vitro ADAALO CCCCOC(=O)[C@H]1CCC[C@@H](C)[NH2+]1 55501715 343336197 /nfs/dbraw/zinc/33/61/97/343336197.db2.gz SEYMEYGDCXZWRB-NXEZZACHSA-N 1 2 199.294 1.860 50 0 ADAALO CCOc1cc(N)c(C)cc1[NH3+] 60140377 343350926 /nfs/dbraw/zinc/35/09/26/343350926.db2.gz MSKXTLDENNZSAE-UHFFFAOYSA-N 1 2 166.224 1.558 50 0 ADAALO OCc1c[nH+]c(C2CCCC2)[nH]1 62820454 343382057 /nfs/dbraw/zinc/38/20/57/343382057.db2.gz INZMKCWPDDKLDI-UHFFFAOYSA-N 1 2 166.224 1.560 50 0 ADAALO OCc1c[nH]c(C2CCCC2)[nH+]1 62820454 343382059 /nfs/dbraw/zinc/38/20/59/343382059.db2.gz INZMKCWPDDKLDI-UHFFFAOYSA-N 1 2 166.224 1.560 50 0 ADAALO Cc1[nH+]cn2ccnc(Cl)c12 65240159 343408092 /nfs/dbraw/zinc/40/80/92/343408092.db2.gz LNSXOANLIQAKRB-UHFFFAOYSA-N 1 2 167.599 1.691 50 0 ADAALO Cc1ccn(-c2c[nH+]c(N)c(C)c2)n1 65370937 343408353 /nfs/dbraw/zinc/40/83/53/343408353.db2.gz PPEPBUXUZJFOOQ-UHFFFAOYSA-N 1 2 188.234 1.466 50 0 ADAALO C[C@H](O)c1cccc(-n2cc[nH+]c2)c1 65455256 343408400 /nfs/dbraw/zinc/40/84/00/343408400.db2.gz QROSBXMPMCZHDF-VIFPVBQESA-N 1 2 188.230 1.926 50 0 ADAALO Cc1cc(N)c2ccncc2[nH+]1 66054771 343408949 /nfs/dbraw/zinc/40/89/49/343408949.db2.gz ROGGIDBMGJMKCR-UHFFFAOYSA-N 1 2 159.192 1.520 50 0 in-vitro ADAALO C[C@H](O)Cc1[nH]c2ccccc2[nH+]1 67350981 343410939 /nfs/dbraw/zinc/41/09/39/343410939.db2.gz SZRHHTDXMBPFEU-ZETCQYMHSA-N 1 2 176.219 1.486 50 0 ADAALO CCc1ccc([C@@H]2COCC[NH2+]2)o1 68576041 343411808 /nfs/dbraw/zinc/41/18/08/343411808.db2.gz NUZROGSTBLQPSY-VIFPVBQESA-N 1 2 181.235 1.503 50 0 in-vitro ADAALO Cc1ccc([C@H]2COCC[NH2+]2)o1 68593420 343412072 /nfs/dbraw/zinc/41/20/72/343412072.db2.gz KBDCVIFDYRXZEJ-MRVPVSSYSA-N 1 2 167.208 1.249 50 0 in-vitro ADAALO CC[C@@H](COC)Nc1cccc[nH+]1 70626004 343506934 /nfs/dbraw/zinc/50/69/34/343506934.db2.gz WWROXNHBJGRQOC-VIFPVBQESA-N 1 2 180.251 1.919 50 0 ADAALO CC[C@H](COC)Nc1cccc[nH+]1 70626005 343506966 /nfs/dbraw/zinc/50/69/66/343506966.db2.gz WWROXNHBJGRQOC-SECBINFHSA-N 1 2 180.251 1.919 50 0 ADAALO Cc1ccc(CCCO)c[nH+]1 70651961 343519665 /nfs/dbraw/zinc/51/96/65/343519665.db2.gz AFJHHIDLQVUQEK-UHFFFAOYSA-N 1 2 151.209 1.315 50 0 in-vitro ADAALO Cc1cc(Br)cc(N)[nH+]1 71250771 343551479 /nfs/dbraw/zinc/55/14/79/343551479.db2.gz BYYGANJGMXVLND-UHFFFAOYSA-N 1 2 187.040 1.735 50 0 in-vitro ADAALO Cc1[nH+]cc(CO)n1-c1ccccc1 71372285 343552266 /nfs/dbraw/zinc/55/22/66/343552266.db2.gz LCFSTJUTFGHJNA-UHFFFAOYSA-N 1 2 188.230 1.673 50 0 in-vitro ADAALO Cc1cn2cc(F)ccc2[nH+]1 71570985 343556551 /nfs/dbraw/zinc/55/65/51/343556551.db2.gz WONXJLGGXFXNFQ-UHFFFAOYSA-N 1 2 150.156 1.782 50 0 in-vitro ADAALO CC(C)n1c[nH+]c(N)c1 72193493 343560715 /nfs/dbraw/zinc/56/07/15/343560715.db2.gz WTKBDVNJNVEEEN-UHFFFAOYSA-N 1 2 125.175 1.046 50 0 ADAALO CC(C)c1c[nH+]cc(N)c1 72192708 343560829 /nfs/dbraw/zinc/56/08/29/343560829.db2.gz RQMPOFFDYKRZQY-UHFFFAOYSA-N 1 2 136.198 1.787 50 0 ADAALO CCc1c[nH+]cc(N)c1 72192704 343560850 /nfs/dbraw/zinc/56/08/50/343560850.db2.gz JORHXIQAVSSYQC-UHFFFAOYSA-N 1 2 122.171 1.226 50 0 ADAALO Cc1cncc(-n2cc[nH+]c2)c1 72312141 343568985 /nfs/dbraw/zinc/56/89/85/343568985.db2.gz PGXFQQDQBSVFBS-UHFFFAOYSA-N 1 2 159.192 1.576 50 0 in-vitro ADAALO Cc1ccc(-n2cc[nH+]c2)cn1 72312968 343569019 /nfs/dbraw/zinc/56/90/19/343569019.db2.gz WVRGRAUQQFMCMY-UHFFFAOYSA-N 1 2 159.192 1.576 50 0 in-vitro ADAALO Cc1ccncc1-n1cc[nH+]c1 72312847 343569126 /nfs/dbraw/zinc/56/91/26/343569126.db2.gz XQQGFPQIGHUHOM-UHFFFAOYSA-N 1 2 159.192 1.576 50 0 in-vitro ADAALO Cc1[nH+]cc2c(c1C(N)=S)CCC2 72447003 343571087 /nfs/dbraw/zinc/57/10/87/343571087.db2.gz VGYKLPXTNVAZEW-UHFFFAOYSA-N 1 2 192.287 1.513 50 0 ADAALO Cc1[nH]c2cccc(CO)c2[nH+]1 76209605 343579610 /nfs/dbraw/zinc/57/96/10/343579610.db2.gz KVKMBXFQSACNIJ-UHFFFAOYSA-N 1 2 162.192 1.364 50 0 ADAALO CC1(C)CNc2[nH+]cccc2O1 77254430 343580639 /nfs/dbraw/zinc/58/06/39/343580639.db2.gz DEYCWKUHWUXFCX-UHFFFAOYSA-N 1 2 164.208 1.665 50 0 in-vitro ADAALO Cc1c(Br)cc[nH+]c1N 79052157 343586349 /nfs/dbraw/zinc/58/63/49/343586349.db2.gz XWWKYJUQHIIFGH-UHFFFAOYSA-N 1 2 187.040 1.735 50 0 in-vitro ADAALO C[NH2+]CC(F)(F)Br 79019889 343586505 /nfs/dbraw/zinc/58/65/05/343586505.db2.gz OJVWCEARXXJDMI-UHFFFAOYSA-N 1 2 173.988 1.194 50 0 in-vitro ADAALO Cc1cn2ccc(N)cc2[nH+]1 82408865 343602377 /nfs/dbraw/zinc/60/23/77/343602377.db2.gz VWVRRNUIGQUURB-UHFFFAOYSA-N 1 2 147.181 1.225 50 0 in-vitro ADAALO CC(C)c1[nH+]cccc1N 82413772 343603270 /nfs/dbraw/zinc/60/32/70/343603270.db2.gz BDGIMZHZSHEPSR-UHFFFAOYSA-N 1 2 136.198 1.787 50 0 ADAALO CCc1[nH+]cccc1N 82411643 343603294 /nfs/dbraw/zinc/60/32/94/343603294.db2.gz OXIZYKRCAPLHDM-UHFFFAOYSA-N 1 2 122.171 1.226 50 0 ADAALO Cc1csc([C@H]2COCC[NH2+]2)n1 82877355 343615076 /nfs/dbraw/zinc/61/50/76/343615076.db2.gz SLQJKRAFGASLMV-SSDOTTSWSA-N 1 2 184.264 1.112 50 0 in-vitro ADAALO Cc1csc([C@@H]2COCC[NH2+]2)n1 82877353 343615181 /nfs/dbraw/zinc/61/51/81/343615181.db2.gz SLQJKRAFGASLMV-ZETCQYMHSA-N 1 2 184.264 1.112 50 0 in-vitro ADAALO C[C@H]1C[C@@H]1c1nc(N)cc[nH+]1 83810026 343624044 /nfs/dbraw/zinc/62/40/44/343624044.db2.gz DBQVVIADKVPMEU-WDSKDSINSA-N 1 2 149.197 1.182 50 0 in-vitro ADAALO C[C@H]1C[C@H]1c1nc(N)cc[nH+]1 83810028 343624261 /nfs/dbraw/zinc/62/42/61/343624261.db2.gz DBQVVIADKVPMEU-NTSWFWBYSA-N 1 2 149.197 1.182 50 0 in-vitro ADAALO C[C@H]([NH2+]C1CC1)C(=O)OC(C)(C)C 83824026 343625206 /nfs/dbraw/zinc/62/52/06/343625206.db2.gz SFAKZGKYNSDTOR-ZETCQYMHSA-N 1 2 185.267 1.469 50 0 ADAALO Cc1nc(Cl)c(NN)[nH+]c1C 83941343 343628440 /nfs/dbraw/zinc/62/84/40/343628440.db2.gz OVZDHMUEMSUKAW-UHFFFAOYSA-N 1 2 172.619 1.032 50 0 in-vitro ADAALO Cc1cc2[nH+]ccn2c(Cl)n1 85224498 343641922 /nfs/dbraw/zinc/64/19/22/343641922.db2.gz NUCPBOXXEMRIFH-UHFFFAOYSA-N 1 2 167.599 1.691 50 0 ADAALO Cc1c[nH+]c2c(c1)NC(=O)C[C@@H](C)N2 86160815 343649763 /nfs/dbraw/zinc/64/97/63/343649763.db2.gz XCJLRWAPEUWDTK-SSDOTTSWSA-N 1 2 191.234 1.533 50 0 ADAALO Cc1c[nH+]c2c(c1)NC(=O)C[C@H](C)N2 86160816 343649823 /nfs/dbraw/zinc/64/98/23/343649823.db2.gz XCJLRWAPEUWDTK-ZETCQYMHSA-N 1 2 191.234 1.533 50 0 ADAALO CC(C)Oc1cc[nH+]cc1CO 88110448 343667980 /nfs/dbraw/zinc/66/79/80/343667980.db2.gz WKUDMEBTJFWNOZ-UHFFFAOYSA-N 1 2 167.208 1.361 50 0 in-vitro ADAALO Cc1c(Cl)cc[nH+]c1N 88189850 343668720 /nfs/dbraw/zinc/66/87/20/343668720.db2.gz NEWSMCBOBUNQGQ-UHFFFAOYSA-N 1 2 142.589 1.626 50 0 in-vitro ADAALO CN(N)c1ccc(Cl)c[nH+]1 95725637 343686098 /nfs/dbraw/zinc/68/60/98/343686098.db2.gz QIXGSKJAKSYSBP-UHFFFAOYSA-N 1 2 157.604 1.045 50 0 ADAALO Cc1c[nH+]cc(CCCO)c1 95883375 343689161 /nfs/dbraw/zinc/68/91/61/343689161.db2.gz LSUOFMPSUJJLCK-UHFFFAOYSA-N 1 2 151.209 1.315 50 0 in-vitro ADAALO Cc1[nH+]c2ccccc2n1C 96055649 343694345 /nfs/dbraw/zinc/69/43/45/343694345.db2.gz PJQIBTFOXWGAEN-UHFFFAOYSA-N 1 2 146.193 1.882 50 0 in-vitro ADAALO Cc1cncc(NCc2[nH]cc[nH+]2)c1 125083752 343788978 /nfs/dbraw/zinc/78/89/78/343788978.db2.gz POFXHXYLKWUVFI-UHFFFAOYSA-N 1 2 188.234 1.725 50 0 in-vitro ADAALO CCc1cccn2cc[nH+]c12 143642362 344020893 /nfs/dbraw/zinc/02/08/93/344020893.db2.gz UDUAVYJWICMWEY-UHFFFAOYSA-N 1 2 146.193 1.897 50 0 ADAALO ONc1cc2ccccc2c(NO)[nH+]1 144643479 344028551 /nfs/dbraw/zinc/02/85/51/344028551.db2.gz UVUTYYYETLEJHS-UHFFFAOYSA-N 1 2 191.190 1.837 50 0 ADAALO CC(C)(C)OC(=O)C[NH+]1CCC1 145661418 344035178 /nfs/dbraw/zinc/03/51/78/344035178.db2.gz SVZIPAAULWNUFH-UHFFFAOYSA-N 1 2 171.240 1.034 50 0 ADAALO c1cc2c(c(-c3[nH]cc[nH+]3)c1)OCO2 147280731 344043534 /nfs/dbraw/zinc/04/35/34/344043534.db2.gz IXVLHFCWEZXEBA-UHFFFAOYSA-N 1 2 188.186 1.805 50 0 ADAALO NNc1[nH+]ccnc1C1CCC1 156244059 344082499 /nfs/dbraw/zinc/08/24/99/344082499.db2.gz OQMANAPVMKZFTF-UHFFFAOYSA-N 1 2 164.212 1.030 50 0 in-vitro ADAALO Cc1[nH+]cccc1NC1CC1 166862529 344291248 /nfs/dbraw/zinc/29/12/48/344291248.db2.gz UEZHIZOPPNDAOQ-UHFFFAOYSA-N 1 2 148.209 1.964 50 0 ADAALO C[C@H]1CCC[C@H](C(=O)OC(C)(C)C)[NH2+]1 223031860 344455890 /nfs/dbraw/zinc/45/58/90/344455890.db2.gz QFMGSKFYXCMEEY-DTWKUNHWSA-N 1 2 199.294 1.859 50 0 ADAALO Cc1nc(N)c2cccc(C)c2[nH+]1 235971671 344771152 /nfs/dbraw/zinc/77/11/52/344771152.db2.gz VMYCUDOESGZRKJ-UHFFFAOYSA-N 1 2 173.219 1.829 50 0 ADAALO COC(=O)Cc1[nH]c2c([nH+]1)CCCC2 238403336 344805663 /nfs/dbraw/zinc/80/56/63/344805663.db2.gz FHEMQYDOJADSLM-UHFFFAOYSA-N 1 2 194.234 1.004 50 0 ADAALO COc1c(C(F)(F)F)cc[nH+]c1N 238429728 344806318 /nfs/dbraw/zinc/80/63/18/344806318.db2.gz ULFTZYNIRAGCGQ-UHFFFAOYSA-N 1 2 192.140 1.691 50 0 ADAALO CSc1c[nH+]c(N)c(C)c1 238433902 344806489 /nfs/dbraw/zinc/80/64/89/344806489.db2.gz GSYLQBDKDBGQEW-UHFFFAOYSA-N 1 2 154.238 1.694 50 0 in-vitro ADAALO Nc1[nH+]ccc(C(F)(F)F)c1CO 238697959 344819515 /nfs/dbraw/zinc/81/95/15/344819515.db2.gz RMJDRGXFTDZOSL-UHFFFAOYSA-N 1 2 192.140 1.175 50 0 ADAALO C[NH+](C)Cc1cnc(C=O)s1 238850415 344823238 /nfs/dbraw/zinc/82/32/38/344823238.db2.gz BJSYJISPPSMEAW-UHFFFAOYSA-N 1 2 170.237 1.017 50 0 in-vitro ADAALO C[C@H]1CCC[C@@H](C)[C@@H]1[NH2+]N 252108798 344885394 /nfs/dbraw/zinc/88/53/94/344885394.db2.gz HLKZZFZTIUYUKX-JIGDXULJSA-N 1 2 142.246 1.274 50 0 ADAALO Cc1[nH+]cc2n1CNc1ncncc1-2 252495058 344900277 /nfs/dbraw/zinc/90/02/77/344900277.db2.gz OLVKWRWEUNKFAZ-UHFFFAOYSA-N 1 2 187.206 1.032 50 0 ADAALO c1[nH]cc(C2CCOCC2)[nH+]1 256052251 344938613 /nfs/dbraw/zinc/93/86/13/344938613.db2.gz MOCAEYNADNWZGS-UHFFFAOYSA-N 1 2 152.197 1.304 50 0 ADAALO c1[nH]c(C2CCOCC2)c[nH+]1 256052251 344938616 /nfs/dbraw/zinc/93/86/16/344938616.db2.gz MOCAEYNADNWZGS-UHFFFAOYSA-N 1 2 152.197 1.304 50 0 ADAALO C[C@@H]1CNc2c[nH+]ccc2NC1=O 306202508 345091935 /nfs/dbraw/zinc/09/19/35/345091935.db2.gz WINDCLVBRARWJC-ZCFIWIBFSA-N 1 2 177.207 1.082 50 0 ADAALO C[C@H]1CNc2c[nH+]ccc2NC1=O 306202506 345091957 /nfs/dbraw/zinc/09/19/57/345091957.db2.gz WINDCLVBRARWJC-LURJTMIESA-N 1 2 177.207 1.082 50 0 ADAALO CC1(C)CNc2c[nH+]ccc2NC1=O 306724774 345575180 /nfs/dbraw/zinc/57/51/80/345575180.db2.gz JEDCWUHNDDBDBD-UHFFFAOYSA-N 1 2 191.234 1.472 50 0 ADAALO [NH3+][C@@H](c1ccccn1)c1cscn1 306803293 345624908 /nfs/dbraw/zinc/62/49/08/345624908.db2.gz VTZMMJPVFYJXRY-VIFPVBQESA-N 1 2 191.259 1.586 50 0 ADAALO [NH3+][C@H](c1ccccn1)c1cscn1 306803292 345624975 /nfs/dbraw/zinc/62/49/75/345624975.db2.gz VTZMMJPVFYJXRY-SECBINFHSA-N 1 2 191.259 1.586 50 0 ADAALO c1cn2cc(-c3cnco3)ccc2[nH+]1 602993629 346949835 /nfs/dbraw/zinc/94/98/35/346949835.db2.gz BZKZNTGBFVKGJT-UHFFFAOYSA-N 1 2 185.186 1.989 50 0 ADAALO Cn1cc[nH+]c1-c1csc(C=O)c1 616570878 347098822 /nfs/dbraw/zinc/09/88/22/347098822.db2.gz AHQYDDOXGYEAIC-UHFFFAOYSA-N 1 2 192.243 1.961 50 0 ADAALO O[C@@H](Cn1cc[nH+]c1)c1ccccc1 94133 351269129 /nfs/dbraw/zinc/26/91/29/351269129.db2.gz NTWZHQAXJSJOIB-NSHDSACASA-N 1 2 188.230 1.617 50 0 in-vitro ADAALO c1coc([C@H]2[NH2+]CCS2)c1 63904 351269383 /nfs/dbraw/zinc/26/93/83/351269383.db2.gz HXQNTXBXKKMEFR-ZETCQYMHSA-N 1 2 155.222 1.615 50 0 in-vitro ADAALO O[C@H](Cn1cc[nH+]c1)c1ccccc1 94126 351269598 /nfs/dbraw/zinc/26/95/98/351269598.db2.gz NTWZHQAXJSJOIB-LLVKDONJSA-N 1 2 188.230 1.617 50 0 in-vitro ADAALO c1coc([C@@H]2[NH2+]CCS2)c1 63907 351269710 /nfs/dbraw/zinc/26/97/10/351269710.db2.gz HXQNTXBXKKMEFR-SSDOTTSWSA-N 1 2 155.222 1.615 50 0 in-vitro ADAALO Oc1ccc(-n2cc[nH+]c2)cc1 66090 351269773 /nfs/dbraw/zinc/26/97/73/351269773.db2.gz CYKCUAPYWQDIKR-UHFFFAOYSA-N 1 2 160.176 1.578 50 0 in-vivo ADAALO Oc1ccc[n+](Cc2ccccc2)c1 155987 351271691 /nfs/dbraw/zinc/27/16/91/351271691.db2.gz HYGDJRVXHVXONK-UHFFFAOYSA-O 1 2 186.234 1.728 50 0 in-vitro ADAALO OCc1c[nH+]cn1Cc1ccccc1 156254 351271787 /nfs/dbraw/zinc/27/17/87/351271787.db2.gz GQZILHANXWXTIW-UHFFFAOYSA-N 1 2 188.230 1.424 50 0 ADAALO O=Cc1ccc(-n2cc[nH+]c2)cc1 158890 351272549 /nfs/dbraw/zinc/27/25/49/351272549.db2.gz DCICUQFMCRPKHZ-UHFFFAOYSA-N 1 2 172.187 1.685 50 0 in-vitro ADAALO c1ccc(-n2cc[nH+]c2)cc1 160340 351272649 /nfs/dbraw/zinc/27/26/49/351272649.db2.gz SEULWJSKCVACTH-UHFFFAOYSA-N 1 2 144.177 1.872 50 0 in-vitro ADAALO c1ccc(Cn2cc[nH+]c2)cc1 169811 351273704 /nfs/dbraw/zinc/27/37/04/351273704.db2.gz KKKDZZRICRFGSD-UHFFFAOYSA-N 1 2 158.204 1.931 50 0 investigational ADAALO c1ccc2c(c1)[nH+]c1n2CCC1 297005 351275067 /nfs/dbraw/zinc/27/50/67/351275067.db2.gz RUFZNDNBXKOZQV-UHFFFAOYSA-N 1 2 158.204 1.983 50 0 in-vitro ADAALO CCOc1cc[nH+]cc1N 331030 351275324 /nfs/dbraw/zinc/27/53/24/351275324.db2.gz XHEMFRKTOJUJJX-UHFFFAOYSA-N 1 2 138.170 1.063 50 0 ADAALO Oc1ccc[n+](-c2ccccc2)c1 333797 351275462 /nfs/dbraw/zinc/27/54/62/351275462.db2.gz MPCCSJIXMCDZEP-UHFFFAOYSA-O 1 2 172.207 1.669 50 0 ADAALO OCCc1[nH]c2ccccc2[nH+]1 390778 351277698 /nfs/dbraw/zinc/27/76/98/351277698.db2.gz KNWQKDWAKRSKIF-UHFFFAOYSA-N 1 2 162.192 1.098 50 0 ADAALO c1ccn2cc[nH+]c2c1 409233 351280473 /nfs/dbraw/zinc/28/04/73/351280473.db2.gz UTCSSFWDNNEEBH-UHFFFAOYSA-N 1 2 118.139 1.334 50 0 in-vitro ADAALO C[C@@H](O)c1[nH+]c2cc(N)ccc2n1C 804273 351282236 /nfs/dbraw/zinc/28/22/36/351282236.db2.gz PTLXUUYCWGCBOB-ZCFIWIBFSA-N 1 2 191.234 1.209 50 0 ADAALO OCc1ccc[nH+]c1N1CCCC1 2548378 351309884 /nfs/dbraw/zinc/30/98/84/351309884.db2.gz MMQDGAPSSLJMEW-UHFFFAOYSA-N 1 2 178.235 1.174 50 0 in-vitro ADAALO OCc1ccccc1-n1cc[nH+]c1 2563837 351312012 /nfs/dbraw/zinc/31/20/12/351312012.db2.gz GQEOSWPDJPLJQU-UHFFFAOYSA-N 1 2 174.203 1.365 50 0 in-vitro ADAALO OCc1ccc(N2CCCC2)[nH+]c1 2563898 351312183 /nfs/dbraw/zinc/31/21/83/351312183.db2.gz RQBADLNZUDDIRG-UHFFFAOYSA-N 1 2 178.235 1.174 50 0 in-vitro ADAALO Oc1ccc2c(c1)CCC[NH2+]2 2569985 351312484 /nfs/dbraw/zinc/31/24/84/351312484.db2.gz CTJSPUFGQNVJJP-UHFFFAOYSA-N 1 2 149.193 1.750 50 0 in-vitro ADAALO c1cncc(-n2cc[nH+]c2)c1 4227998 351325624 /nfs/dbraw/zinc/32/56/24/351325624.db2.gz HBSOMQPAIFVKGZ-UHFFFAOYSA-N 1 2 145.165 1.267 50 0 in-vitro ADAALO c1ccc(-n2cc[nH+]c2)nc1 4227994 351325821 /nfs/dbraw/zinc/32/58/21/351325821.db2.gz MIJZSNMJNBVCEB-UHFFFAOYSA-N 1 2 145.165 1.267 50 0 ADAALO O=Cc1ccc2[nH+]ccn2c1 4277346 351326835 /nfs/dbraw/zinc/32/68/35/351326835.db2.gz VDWYLKPRUHCLAW-UHFFFAOYSA-N 1 2 146.149 1.147 50 0 in-vitro ADAALO c1cc2c(c[nH+]1)CCCC2 4520858 351328959 /nfs/dbraw/zinc/32/89/59/351328959.db2.gz HTMGQIXFZMZZKD-UHFFFAOYSA-N 1 2 133.194 1.960 50 0 in-vitro ADAALO O=c1ccc2[nH+]cc[nH]c-2c1 6513213 351352442 /nfs/dbraw/zinc/35/24/42/351352442.db2.gz RQPVXTQTNVVKEJ-UHFFFAOYSA-N 1 2 146.149 1.335 50 0 in-vitro ADAALO Cc1cn2c(C)cccc2[nH+]1 5116318 351339078 /nfs/dbraw/zinc/33/90/78/351339078.db2.gz MDYLCICXTKMFEI-UHFFFAOYSA-N 1 2 146.193 1.951 50 0 in-vitro ADAALO c1cc(Cc2c[nH]c[nH+]2)ccn1 12956299 351367626 /nfs/dbraw/zinc/36/76/26/351367626.db2.gz DFVSGZHJSIEEQQ-UHFFFAOYSA-N 1 2 159.192 1.396 50 0 in-vitro ADAALO CC(C)C1=[NH+]CCS1 5452729 351344581 /nfs/dbraw/zinc/34/45/81/351344581.db2.gz HTSOMKXWOBFXMF-UHFFFAOYSA-N 1 2 129.228 1.788 50 0 ADAALO Oc1ccccc1C1=[NH+]CCCN1 5583924 351345531 /nfs/dbraw/zinc/34/55/31/351345531.db2.gz ASEAXFLYJBVEGB-UHFFFAOYSA-N 1 2 176.219 1.132 50 0 ADAALO Oc1ccc2c[nH+]ccc2c1 5843660 351347616 /nfs/dbraw/zinc/34/76/16/351347616.db2.gz GPVPDRHTRGTSIH-UHFFFAOYSA-N 1 2 145.161 1.940 50 0 in-vitro ADAALO OCCCc1[nH]c2ccccc2[nH+]1 11535800 351359402 /nfs/dbraw/zinc/35/94/02/351359402.db2.gz CQFSGSFSOWEIGO-UHFFFAOYSA-N 1 2 176.219 1.488 50 0 in-vitro ADAALO C[C@@H](O)c1[nH]c2ccc(N)cc2[nH+]1 10338353 351359602 /nfs/dbraw/zinc/35/96/02/351359602.db2.gz LHBIQQWXXNJTFU-RXMQYKEDSA-N 1 2 177.207 1.198 50 0 in-vitro ADAALO c1[nH]c2cc3c(cc2[nH+]1)OCCO3 11730750 351360963 /nfs/dbraw/zinc/36/09/63/351360963.db2.gz WERQRLHRZGPICN-UHFFFAOYSA-N 1 2 176.175 1.334 50 0 in-vitro ADAALO c1[nH]c2cc3c(cc2[nH+]1)OCCCO3 11730752 351361252 /nfs/dbraw/zinc/36/12/52/351361252.db2.gz SEIZGEHEMQNNLT-UHFFFAOYSA-N 1 2 190.202 1.724 50 0 ADAALO OCc1ccc(Cn2cc[nH+]c2)cc1 12370277 351364551 /nfs/dbraw/zinc/36/45/51/351364551.db2.gz FSLVBXCLXDGFRE-UHFFFAOYSA-N 1 2 188.230 1.424 50 0 in-vivo ADAALO OCc1cccc(N2CCCC2)[nH+]1 12370226 351364613 /nfs/dbraw/zinc/36/46/13/351364613.db2.gz INCLVFBQYYTJLC-UHFFFAOYSA-N 1 2 178.235 1.174 50 0 in-vitro ADAALO O=Cc1ccc(-n2cc[nH+]c2)c(F)c1 12505546 351366342 /nfs/dbraw/zinc/36/63/42/351366342.db2.gz WRWZTKFRWOEVPV-UHFFFAOYSA-N 1 2 190.177 1.824 50 0 in-vitro ADAALO c1ccc(Cn2cc[nH+]c2)nc1 13207503 351367687 /nfs/dbraw/zinc/36/76/87/351367687.db2.gz GGWVGNGJDGJFEU-UHFFFAOYSA-N 1 2 159.192 1.326 50 0 in-vitro ADAALO c1ccc2c(c1)[nH+]c1n2CCN1 13126702 351367845 /nfs/dbraw/zinc/36/78/45/351367845.db2.gz DSOYHAWYIJNVGK-UHFFFAOYSA-N 1 2 159.192 1.462 50 0 in-vitro ADAALO Oc1ccc2c(c1)CC[NH2+]2 13462664 351368787 /nfs/dbraw/zinc/36/87/87/351368787.db2.gz MPCXQPXCYDDJSR-UHFFFAOYSA-N 1 2 135.166 1.360 50 0 in-vivo ADAALO c1ccc([C@H]2Cn3ccnc3C[NH2+]2)cc1 13566728 351371292 /nfs/dbraw/zinc/37/12/92/351371292.db2.gz SDUJPFSJDWXCSV-LLVKDONJSA-N 1 2 199.257 1.728 50 0 ADAALO c1cncc(-c2c[nH]c[nH+]2)c1 13607121 351371328 /nfs/dbraw/zinc/37/13/28/351371328.db2.gz YFOKBFRTGLSZLU-UHFFFAOYSA-N 1 2 145.165 1.472 50 0 in-vitro ADAALO c1ccc([C@@H]2Cn3ccnc3C[NH2+]2)cc1 13566729 351371583 /nfs/dbraw/zinc/37/15/83/351371583.db2.gz SDUJPFSJDWXCSV-NSHDSACASA-N 1 2 199.257 1.728 50 0 ADAALO c1cncc(-c2[nH]cc[nH+]2)c1 14951295 351375823 /nfs/dbraw/zinc/37/58/23/351375823.db2.gz ZQZJULZPQACTES-UHFFFAOYSA-N 1 2 145.165 1.472 50 0 in-vitro ADAALO O=Cc1c[nH]c2cc[nH+]cc12 14985675 351376399 /nfs/dbraw/zinc/37/63/99/351376399.db2.gz DYWWWDIUNPDQLM-UHFFFAOYSA-N 1 2 146.149 1.375 50 0 ADAALO OCc1c[nH+]cn1C1CCCC1 15635630 351378866 /nfs/dbraw/zinc/37/88/66/351378866.db2.gz XCKCWPPYXOHBLG-UHFFFAOYSA-N 1 2 166.224 1.491 50 0 in-vitro ADAALO OCCc1[nH]c2ccc(F)cc2[nH+]1 15635509 351378936 /nfs/dbraw/zinc/37/89/36/351378936.db2.gz SWKSVTTXULUADI-UHFFFAOYSA-N 1 2 180.182 1.237 50 0 in-vitro ADAALO OCCNc1ccc2ccccc2[nH+]1 17185881 351382949 /nfs/dbraw/zinc/38/29/49/351382949.db2.gz MFOKDWUAYVSYHN-UHFFFAOYSA-N 1 2 188.230 1.639 50 0 in-vitro ADAALO O=Nc1c2[nH]s[nH+]c-2ccc1=O 17083460 351383039 /nfs/dbraw/zinc/38/30/39/351383039.db2.gz DXYKSAUWQLXGEV-UHFFFAOYSA-N 1 2 181.176 1.795 50 0 ADAALO Oc1ccc2[nH]c[nH+]c2c1 18543204 351384744 /nfs/dbraw/zinc/38/47/44/351384744.db2.gz KRKSOBREFNTJJY-UHFFFAOYSA-N 1 2 134.138 1.269 50 0 in-vitro ADAALO Oc1c[nH+]c2c(c1)CCC2 18531780 351385433 /nfs/dbraw/zinc/38/54/33/351385433.db2.gz YNIUQNBKOIXVSP-UHFFFAOYSA-N 1 2 135.166 1.276 50 0 ADAALO CCOc1ccc[nH+]c1NC 19015206 351386283 /nfs/dbraw/zinc/38/62/83/351386283.db2.gz USCKALXXIXVIJN-UHFFFAOYSA-N 1 2 152.197 1.522 50 0 in-vitro ADAALO C[C@@H]1CCC[C@@H](C)N1[NH3+] 19167625 351387733 /nfs/dbraw/zinc/38/77/33/351387733.db2.gz UAHWWAIVYPJROV-RNFRBKRXSA-N 1 2 128.219 1.123 50 0 in-vitro ADAALO CCOc1ccc[nH+]c1N 19092421 351387971 /nfs/dbraw/zinc/38/79/71/351387971.db2.gz ASJVXZBTTFDZDW-UHFFFAOYSA-N 1 2 138.170 1.063 50 0 in-vitro ADAALO C[C@@H]1CCC[C@@H](C)C1[NH2+]N 19264588 351388548 /nfs/dbraw/zinc/38/85/48/351388548.db2.gz HLKZZFZTIUYUKX-RNFRBKRXSA-N 1 2 142.246 1.274 50 0 ADAALO CN(C)C(c1ccccc1)[NH+](C)C 19327547 351389166 /nfs/dbraw/zinc/38/91/66/351389166.db2.gz AWQIHVZFQSNHCZ-UHFFFAOYSA-N 1 2 178.279 1.808 50 0 ADAALO CCOc1cc(N)cc[nH+]1 19801114 351395247 /nfs/dbraw/zinc/39/52/47/351395247.db2.gz HSPMUFVIWJXJHX-UHFFFAOYSA-N 1 2 138.170 1.063 50 0 in-vitro ADAALO CCOc1ccc(N)[nH+]c1 19868934 351395905 /nfs/dbraw/zinc/39/59/05/351395905.db2.gz WCKZZIDVKJIEAP-UHFFFAOYSA-N 1 2 138.170 1.063 50 0 in-vitro ADAALO S=c1[nH]nc(C[NH+]2CCCCC2)o1 20267897 351403108 /nfs/dbraw/zinc/40/31/08/351403108.db2.gz VEPPTWZIXHOYAD-UHFFFAOYSA-N 1 2 199.279 1.344 50 0 in-vitro ADAALO OCc1c[nH+]c2n1CCCCC2 20358130 351404287 /nfs/dbraw/zinc/40/42/87/351404287.db2.gz JOELJKIHLYITCO-UHFFFAOYSA-N 1 2 166.224 1.102 50 0 ADAALO O=Cc1cccc(-n2cc[nH+]c2)c1 20357529 351404485 /nfs/dbraw/zinc/40/44/85/351404485.db2.gz CGTQCZGDVDTRDI-UHFFFAOYSA-N 1 2 172.187 1.685 50 0 in-vitro ADAALO O=Cc1ccc(-n2cc[nH+]c2)o1 20357648 351404505 /nfs/dbraw/zinc/40/45/05/351404505.db2.gz AVOYIZZXSSSEGH-UHFFFAOYSA-N 1 2 162.148 1.278 50 0 ADAALO C[C@@H]1C(=O)CC[N@H+]1Cc1ccccc1 22050997 351411164 /nfs/dbraw/zinc/41/11/64/351411164.db2.gz KQGNDKNHORROII-SNVBAGLBSA-N 1 2 189.258 1.850 50 0 in-vitro ADAALO C[C@@H]1C(=O)CC[N@@H+]1Cc1ccccc1 22050997 351411169 /nfs/dbraw/zinc/41/11/69/351411169.db2.gz KQGNDKNHORROII-SNVBAGLBSA-N 1 2 189.258 1.850 50 0 in-vitro ADAALO c1coc(C[NH+]2CCOCC2)c1 23550022 351414819 /nfs/dbraw/zinc/41/48/19/351414819.db2.gz WIRPOZXJJTYZDN-UHFFFAOYSA-N 1 2 167.208 1.112 50 0 ADAALO c1cc2c(c[nH+]1)NCCC2 24190174 351416149 /nfs/dbraw/zinc/41/61/49/351416149.db2.gz WTPCAAGNXDGCID-UHFFFAOYSA-N 1 2 134.182 1.440 50 0 in-vitro ADAALO O=Cc1[nH+]cn2ccccc12 24728746 351417104 /nfs/dbraw/zinc/41/71/04/351417104.db2.gz FBNBTPDUMOHHFF-UHFFFAOYSA-N 1 2 146.149 1.147 50 0 in-vitro ADAALO c1cc(-c2c[nH]c[nH+]2)ccn1 26270106 351418293 /nfs/dbraw/zinc/41/82/93/351418293.db2.gz AJQQGJNKKDEODG-UHFFFAOYSA-N 1 2 145.165 1.472 50 0 in-vitro ADAALO c1ccc([C@H]2C[NH2+]2)cc1 31687182 351423601 /nfs/dbraw/zinc/42/36/01/351423601.db2.gz GBIKLFWSUVVUKT-MRVPVSSYSA-N 1 2 119.167 1.331 50 0 in-vitro ADAALO C[C@@H](O)c1c[nH+]c2ccccn12 31935508 351424854 /nfs/dbraw/zinc/42/48/54/351424854.db2.gz JUVJDDJICZFPNX-SSDOTTSWSA-N 1 2 162.192 1.388 50 0 in-vitro ADAALO CNc1ccc([NH+](C)C)cc1 32190450 351427755 /nfs/dbraw/zinc/42/77/55/351427755.db2.gz AWXUBHMURFEJMY-UHFFFAOYSA-N 1 2 150.225 1.794 50 0 in-vitro ADAALO C[NH2+]c1ccc(N(C)C)cc1 32190450 351427759 /nfs/dbraw/zinc/42/77/59/351427759.db2.gz AWXUBHMURFEJMY-UHFFFAOYSA-N 1 2 150.225 1.794 50 0 in-vitro ADAALO c1cn(C2CC2)c[nH+]1 34115111 351434833 /nfs/dbraw/zinc/43/48/33/351434833.db2.gz LMUSCNPAUSJVDG-UHFFFAOYSA-N 1 2 108.144 1.218 50 0 in-vitro ADAALO O=Cc1ccc(-n2cc[nH+]c2)nc1 34212066 351436558 /nfs/dbraw/zinc/43/65/58/351436558.db2.gz GMCHSEPOEYRTQA-UHFFFAOYSA-N 1 2 173.175 1.080 50 0 in-vitro ADAALO CC1=[NH+]CCCS1 34454768 351440566 /nfs/dbraw/zinc/44/05/66/351440566.db2.gz AALPXEOFCZUTEP-UHFFFAOYSA-N 1 2 115.201 1.542 50 0 ADAALO CC[C@@H](C)n1cc[nH+]c1 35143454 351448471 /nfs/dbraw/zinc/44/84/71/351448471.db2.gz GYKNBGLKLKMMJO-SSDOTTSWSA-N 1 2 124.187 1.854 50 0 in-vitro ADAALO C[C@@H]1CCC2=NCC=[NH+]C21 36173604 351455792 /nfs/dbraw/zinc/45/57/92/351455792.db2.gz COSMFKAROKURLX-ZCFIWIBFSA-N 1 2 136.198 1.302 50 0 ADAALO C[C@@H]1CCC2=[NH+]CC=NC21 36173604 351455794 /nfs/dbraw/zinc/45/57/94/351455794.db2.gz COSMFKAROKURLX-ZCFIWIBFSA-N 1 2 136.198 1.302 50 0 ADAALO c1ccc(C[NH2+]Cc2ccn[nH]2)cc1 36899958 351459614 /nfs/dbraw/zinc/45/96/14/351459614.db2.gz CEBUOOAEYWDXFN-UHFFFAOYSA-N 1 2 187.246 1.700 50 0 in-vitro ADAALO CC[C@@H](C)[NH2+]CC(=O)OC(C)(C)C 37390535 351468136 /nfs/dbraw/zinc/46/81/36/351468136.db2.gz LNIUBWCOBIFOKW-MRVPVSSYSA-N 1 2 187.283 1.716 50 0 in-vitro ADAALO Oc1ccc(-c2[nH]cc[nH+]2)cc1 37974125 351477210 /nfs/dbraw/zinc/47/72/10/351477210.db2.gz DIBXSCRTXGVRFD-UHFFFAOYSA-N 1 2 160.176 1.782 50 0 in-vitro ADAALO O=Cc1ccn2cc[nH+]c2c1 38532561 351482294 /nfs/dbraw/zinc/48/22/94/351482294.db2.gz QUMWTXLNMLEBJH-UHFFFAOYSA-N 1 2 146.149 1.147 50 0 in-vitro ADAALO Oc1cccc(-n2cc[nH+]c2)c1 38916051 351484147 /nfs/dbraw/zinc/48/41/47/351484147.db2.gz BECRMARRTSMUAO-UHFFFAOYSA-N 1 2 160.176 1.578 50 0 in-vitro ADAALO c1ccc2c(c1)Cn1c[nH+]cc1-2 39038272 351485006 /nfs/dbraw/zinc/48/50/06/351485006.db2.gz PNYPJSJTDDEXRR-UHFFFAOYSA-N 1 2 156.188 1.912 50 0 in-vitro ADAALO Oc1c[nH+]c2c(c1)CCCC2 39050095 351485063 /nfs/dbraw/zinc/48/50/63/351485063.db2.gz PSXNUQKAJHVAPG-UHFFFAOYSA-N 1 2 149.193 1.666 50 0 ADAALO c1cc2c(c[nH+]1)NCC2 39094804 351491637 /nfs/dbraw/zinc/49/16/37/351491637.db2.gz JIEZEWWXWYGFRD-UHFFFAOYSA-N 1 2 120.155 1.050 50 0 in-vitro ADAALO Oc1ccccc1-n1cc[nH+]c1 39339553 351501167 /nfs/dbraw/zinc/50/11/67/351501167.db2.gz POIGXVYPRGOWQD-UHFFFAOYSA-N 1 2 160.176 1.578 50 0 in-vitro ADAALO OCc1c[nH+]c(Cc2ccccc2)[nH]1 39369387 351501795 /nfs/dbraw/zinc/50/17/95/351501795.db2.gz XMKYXMNRMGDDGL-UHFFFAOYSA-N 1 2 188.230 1.493 50 0 in-vitro ADAALO OCc1c[nH]c(Cc2ccccc2)[nH+]1 39369387 351501798 /nfs/dbraw/zinc/50/17/98/351501798.db2.gz XMKYXMNRMGDDGL-UHFFFAOYSA-N 1 2 188.230 1.493 50 0 in-vitro ADAALO O=Cc1cc(-n2cc[nH+]c2)cs1 39598714 351503259 /nfs/dbraw/zinc/50/32/59/351503259.db2.gz NETHONVYJZOPMN-UHFFFAOYSA-N 1 2 178.216 1.746 50 0 in-vitro ADAALO OCCn1cc[nH+]c1-c1ccccc1 40228492 351505503 /nfs/dbraw/zinc/50/55/03/351505503.db2.gz VQSGFZQEBQUKEP-UHFFFAOYSA-N 1 2 188.230 1.542 50 0 ADAALO c1ccc(C[NH2+]Cc2cnn[nH]2)cc1 41050775 351514870 /nfs/dbraw/zinc/51/48/70/351514870.db2.gz XCKLTJZKOQETJR-UHFFFAOYSA-N 1 2 188.234 1.095 50 0 ADAALO c1ccc(C[NH2+]Cc2c[nH]nn2)cc1 41050775 351514874 /nfs/dbraw/zinc/51/48/74/351514874.db2.gz XCKLTJZKOQETJR-UHFFFAOYSA-N 1 2 188.234 1.095 50 0 ADAALO c1ccc(C[NH2+]Cc2cn[nH]n2)cc1 41050775 351514875 /nfs/dbraw/zinc/51/48/75/351514875.db2.gz XCKLTJZKOQETJR-UHFFFAOYSA-N 1 2 188.234 1.095 50 0 ADAALO OC[C@H]1CCCN1c1cccc[nH+]1 48865258 351546859 /nfs/dbraw/zinc/54/68/59/351546859.db2.gz CWTZVPOJPUXUKB-SECBINFHSA-N 1 2 178.235 1.043 50 0 in-vitro ADAALO OC[C@@H]1CCCN1c1cccc[nH+]1 48865260 351547533 /nfs/dbraw/zinc/54/75/33/351547533.db2.gz CWTZVPOJPUXUKB-VIFPVBQESA-N 1 2 178.235 1.043 50 0 in-vitro ADAALO CCSCc1cc[nH+]c(N)c1 52755855 351567391 /nfs/dbraw/zinc/56/73/91/351567391.db2.gz KPGHJIJIUVNBBD-UHFFFAOYSA-N 1 2 168.265 1.917 50 0 ADAALO CCSCc1ccc[nH+]c1N 52755850 351568078 /nfs/dbraw/zinc/56/80/78/351568078.db2.gz GCQQZXIZLRGDJW-UHFFFAOYSA-N 1 2 168.265 1.917 50 0 ADAALO C[C@@H]1[NH2+]Cc2ccccc2NC1=O 53014294 351568560 /nfs/dbraw/zinc/56/85/60/351568560.db2.gz SBBGNRXYCGCZGA-ZETCQYMHSA-N 1 2 176.219 1.117 50 0 ADAALO OCCOc1cc[nH+]c2ccccc12 53994797 351570881 /nfs/dbraw/zinc/57/08/81/351570881.db2.gz YNLWMAAGRSJGCB-UHFFFAOYSA-N 1 2 189.214 1.606 50 0 ADAALO CC(C)C(=O)N[C@H](C)Cn1cc[nH+]c1 58087443 351579782 /nfs/dbraw/zinc/57/97/82/351579782.db2.gz JOIFFSGINFPGIQ-SECBINFHSA-N 1 2 195.266 1.044 50 0 ADAALO CC(C)C(=O)N[C@@H](C)Cn1cc[nH+]c1 58087437 351580245 /nfs/dbraw/zinc/58/02/45/351580245.db2.gz JOIFFSGINFPGIQ-VIFPVBQESA-N 1 2 195.266 1.044 50 0 ADAALO C[C@@H](O)c1cccc(-n2cc[nH+]c2)c1 65455258 351591983 /nfs/dbraw/zinc/59/19/83/351591983.db2.gz QROSBXMPMCZHDF-SECBINFHSA-N 1 2 188.230 1.926 50 0 ADAALO c1[nH]cc(C2CC2)[nH+]1 66054842 351593318 /nfs/dbraw/zinc/59/33/18/351593318.db2.gz BNFGUBCFRVUHJH-UHFFFAOYSA-N 1 2 108.144 1.287 50 0 in-vitro ADAALO c1[nH]c(C2CC2)c[nH+]1 66054842 351593322 /nfs/dbraw/zinc/59/33/22/351593322.db2.gz BNFGUBCFRVUHJH-UHFFFAOYSA-N 1 2 108.144 1.287 50 0 in-vitro ADAALO c1ccc2nc(-n3cc[nH+]c3)cnc2c1 70163160 351601841 /nfs/dbraw/zinc/60/18/41/351601841.db2.gz QQWJRZIJCFOJFJ-UHFFFAOYSA-N 1 2 196.213 1.816 50 0 ADAALO Oc1ccc2c(c1)OCC[NH2+]2 71250850 351609750 /nfs/dbraw/zinc/60/97/50/351609750.db2.gz OMQHSWHJETUHBX-UHFFFAOYSA-N 1 2 151.165 1.197 50 0 in-vitro ADAALO c1ccc([C@]23CCC[N@@H+]2CCN3)cc1 71773434 351612838 /nfs/dbraw/zinc/61/28/38/351612838.db2.gz QJFWDBLABPFQPP-LBPRGKRZSA-N 1 2 188.274 1.538 50 0 ADAALO CCO[C@H](C)c1[nH]cc[nH+]1 71790338 351613693 /nfs/dbraw/zinc/61/36/93/351613693.db2.gz FXQDCYYPJDMFPA-ZCFIWIBFSA-N 1 2 140.186 1.507 50 0 in-vitro ADAALO c1ccc([C@@]23CCC[N@@H+]2CCN3)cc1 71773433 351613081 /nfs/dbraw/zinc/61/30/81/351613081.db2.gz QJFWDBLABPFQPP-GFCCVEGCSA-N 1 2 188.274 1.538 50 0 ADAALO c1ccc([C@@]23CCC[N@H+]2CCN3)cc1 71773433 351613085 /nfs/dbraw/zinc/61/30/85/351613085.db2.gz QJFWDBLABPFQPP-GFCCVEGCSA-N 1 2 188.274 1.538 50 0 ADAALO C[C@@]([NH3+])(C1CC1)C(F)(F)F 71790787 351613602 /nfs/dbraw/zinc/61/36/02/351613602.db2.gz OUONWDBVSAWBDK-RXMQYKEDSA-N 1 2 153.147 1.676 50 0 in-vitro ADAALO CCO[C@@H](C)c1[nH]cc[nH+]1 71790337 351614196 /nfs/dbraw/zinc/61/41/96/351614196.db2.gz FXQDCYYPJDMFPA-LURJTMIESA-N 1 2 140.186 1.507 50 0 in-vitro ADAALO c1cc(OC[C@H]2CCCO2)cc[nH+]1 72312121 351618456 /nfs/dbraw/zinc/61/84/56/351618456.db2.gz XIISBLOJVJOKSR-SNVBAGLBSA-N 1 2 179.219 1.639 50 0 in-vitro ADAALO c1cc(OC[C@@H]2CCCO2)cc[nH+]1 72312120 351618558 /nfs/dbraw/zinc/61/85/58/351618558.db2.gz XIISBLOJVJOKSR-JTQLQIEISA-N 1 2 179.219 1.639 50 0 in-vitro ADAALO C[C@@H]1CC(=O)C[N@@H+]1Cc1ccccc1 74941975 351624246 /nfs/dbraw/zinc/62/42/46/351624246.db2.gz YKPHLMHWFYQKLQ-SNVBAGLBSA-N 1 2 189.258 1.850 50 0 in-vitro ADAALO C[C@@H]1CC(=O)C[N@H+]1Cc1ccccc1 74941975 351624248 /nfs/dbraw/zinc/62/42/48/351624248.db2.gz YKPHLMHWFYQKLQ-SNVBAGLBSA-N 1 2 189.258 1.850 50 0 in-vitro ADAALO OCc1c(Cl)ccc2[nH+]ccn12 78494451 351627004 /nfs/dbraw/zinc/62/70/04/351627004.db2.gz AFULHVWKJIKBNU-UHFFFAOYSA-N 1 2 182.610 1.480 50 0 in-vitro ADAALO O=Cc1c(Cl)ccc2[nH+]ccn12 78494438 351627637 /nfs/dbraw/zinc/62/76/37/351627637.db2.gz TUQXTHHENKSQDX-UHFFFAOYSA-N 1 2 180.594 1.800 50 0 in-vitro ADAALO O=Cc1ccc(Cn2cc[nH+]c2)[nH]1 78404620 351627707 /nfs/dbraw/zinc/62/77/07/351627707.db2.gz JXYMQLUDNFTXSH-UHFFFAOYSA-N 1 2 175.191 1.072 50 0 ADAALO OCc1ccc(-c2c[nH]c[nH+]2)cc1 79387308 351629777 /nfs/dbraw/zinc/62/97/77/351629777.db2.gz HUJGRFDRKQPSRW-UHFFFAOYSA-N 1 2 174.203 1.569 50 0 in-vitro ADAALO c1ccc(N2CCCC2)[nH+]c1 82712917 351641171 /nfs/dbraw/zinc/64/11/71/351641171.db2.gz AZYTZQYCOBXDGY-UHFFFAOYSA-N 1 2 148.209 1.682 50 0 in-vitro ADAALO C[C@@H]1C[C@H]1c1nc(N)cc[nH+]1 83810027 351647637 /nfs/dbraw/zinc/64/76/37/351647637.db2.gz DBQVVIADKVPMEU-PHDIDXHHSA-N 1 2 149.197 1.182 50 0 in-vitro ADAALO C[C@@H]1C[C@@H]1c1nc(N)cc[nH+]1 83810025 351647752 /nfs/dbraw/zinc/64/77/52/351647752.db2.gz DBQVVIADKVPMEU-RITPCOANSA-N 1 2 149.197 1.182 50 0 in-vitro ADAALO c1cc2c(C3CC3)[nH+]cnc2[nH]1 89223806 351663892 /nfs/dbraw/zinc/66/38/92/351663892.db2.gz SXSRWLKVTNRHNT-UHFFFAOYSA-N 1 2 159.192 1.835 50 0 ADAALO Oc1cccc(-c2[nH]cc[nH+]2)c1 95635493 351671287 /nfs/dbraw/zinc/67/12/87/351671287.db2.gz OLIGOFWIQBLZFC-UHFFFAOYSA-N 1 2 160.176 1.782 50 0 ADAALO C[C@H]1CCC[C@@H](C(=O)OC(C)(C)C)[NH2+]1 140562379 351744641 /nfs/dbraw/zinc/74/46/41/351744641.db2.gz QFMGSKFYXCMEEY-IUCAKERBSA-N 1 2 199.294 1.859 50 0 ADAALO COc1cc(N)c2ccccc2[nH+]1 168676384 351769612 /nfs/dbraw/zinc/76/96/12/351769612.db2.gz JTBXQKFAGCXUGI-UHFFFAOYSA-N 1 2 174.203 1.826 50 0 ADAALO OCCc1cn2ccc(F)cc2[nH+]1 219834849 351791125 /nfs/dbraw/zinc/79/11/25/351791125.db2.gz MXFCNQCABDNBHZ-UHFFFAOYSA-N 1 2 180.182 1.008 50 0 ADAALO c1ccc([C@@H]2COC3(COC3)[NH2+]2)cc1 238048592 351818433 /nfs/dbraw/zinc/81/84/33/351818433.db2.gz CPINVKYVAZMCNX-JTQLQIEISA-N 1 2 191.230 1.074 50 0 ADAALO c1ccc([C@H]2COC3(COC3)[NH2+]2)cc1 238048650 351818453 /nfs/dbraw/zinc/81/84/53/351818453.db2.gz CPINVKYVAZMCNX-SNVBAGLBSA-N 1 2 191.230 1.074 50 0 ADAALO C[C@]1(CF)CC(F)(F)C[NH2+]1 261508049 351891963 /nfs/dbraw/zinc/89/19/63/351891963.db2.gz PGBJUIRTRUHETO-RXMQYKEDSA-N 1 2 153.147 1.343 50 0 ADAALO C[C@@]1(CF)CC(F)(F)C[NH2+]1 261508050 351892093 /nfs/dbraw/zinc/89/20/93/351892093.db2.gz PGBJUIRTRUHETO-YFKPBYRVSA-N 1 2 153.147 1.343 50 0 ADAALO FC1(F)C[NH2+]CC[C@@H]1N1CCCC1 306876995 351971107 /nfs/dbraw/zinc/97/11/07/351971107.db2.gz DFUZOBULEGIJLU-QMMMGPOBSA-N 1 2 190.237 1.079 50 0 ADAALO FC1(F)C[NH2+]CC[C@H]1N1CCCC1 306876994 351971168 /nfs/dbraw/zinc/97/11/68/351971168.db2.gz DFUZOBULEGIJLU-MRVPVSSYSA-N 1 2 190.237 1.079 50 0 ADAALO Cn1c[nH+]cc1-c1ccncc1 575604395 352866897 /nfs/dbraw/zinc/86/68/97/352866897.db2.gz ZWLBMRNNVPKPCN-UHFFFAOYSA-N 1 2 159.192 1.482 50 0 ADAALO O=Cc1cccc(-c2c[nH]c[nH+]2)c1 16124490 371622289 /nfs/dbraw/zinc/62/22/89/371622289.db2.gz NQJNBQWWBXJVPN-UHFFFAOYSA-N 1 2 172.187 1.889 50 0 ADAALO O=Cc1ccc(-c2c[nH]c[nH+]2)cc1 16124487 371622397 /nfs/dbraw/zinc/62/23/97/371622397.db2.gz PXECRQWEELXIAG-UHFFFAOYSA-N 1 2 172.187 1.889 50 0 ADAALO CN1CC[N@H+](C)C1c1cccs1 19324213 371625411 /nfs/dbraw/zinc/62/54/11/371625411.db2.gz HIHONCXGFIYIJX-UHFFFAOYSA-N 1 2 182.292 1.624 50 0 in-vitro ADAALO CN1CC[N@@H+](C)C1c1cccs1 19324213 371625412 /nfs/dbraw/zinc/62/54/12/371625412.db2.gz HIHONCXGFIYIJX-UHFFFAOYSA-N 1 2 182.292 1.624 50 0 in-vitro ADAALO COc1cc[nH+]c([C@@H](C)O)c1 59306576 371636869 /nfs/dbraw/zinc/63/68/69/371636869.db2.gz OVCBUNMKJZUZSX-ZCFIWIBFSA-N 1 2 153.181 1.144 50 0 ADAALO Oc1ccccc1-c1[nH]cc[nH+]1 75548901 371648934 /nfs/dbraw/zinc/64/89/34/371648934.db2.gz RCVZGHGQSKMSTP-UHFFFAOYSA-N 1 2 160.176 1.782 50 0 ADAALO CC1(c2nc(N)cc[nH+]2)CC1 87553682 371654107 /nfs/dbraw/zinc/65/41/07/371654107.db2.gz VGIFQSQRTNNUFN-UHFFFAOYSA-N 1 2 149.197 1.110 50 0 in-vitro ADAALO C[C@@H]1CCC[C@@H](C(=O)OC(C)(C)C)[NH2+]1 223031918 371717567 /nfs/dbraw/zinc/71/75/67/371717567.db2.gz QFMGSKFYXCMEEY-BDAKNGLRSA-N 1 2 199.294 1.859 50 0 ADAALO Cc1n[nH]c(C)c1[C@@H]1COCC[N@@H+]1C 583652218 371834991 /nfs/dbraw/zinc/83/49/91/371834991.db2.gz JQMKCZGWDNSAIA-VIFPVBQESA-N 1 2 195.266 1.030 50 0 ADAALO Cc1n[nH]c(C)c1[C@H]1COCC[N@H+]1C 583652217 371834869 /nfs/dbraw/zinc/83/48/69/371834869.db2.gz JQMKCZGWDNSAIA-SECBINFHSA-N 1 2 195.266 1.030 50 0 ADAALO Cc1n[nH]c(C)c1[C@H]1COCC[N@@H+]1C 583652217 371834874 /nfs/dbraw/zinc/83/48/74/371834874.db2.gz JQMKCZGWDNSAIA-SECBINFHSA-N 1 2 195.266 1.030 50 0 ADAALO Cc1n[nH]c(C)c1[C@@H]1COCC[N@H+]1C 583652218 371834984 /nfs/dbraw/zinc/83/49/84/371834984.db2.gz JQMKCZGWDNSAIA-VIFPVBQESA-N 1 2 195.266 1.030 50 0 ADAALO c1ccc([C@@H]2NC[C@@H]3CCC[N@@H+]32)cc1 36108801 375295866 /nfs/dbraw/zinc/29/58/66/375295866.db2.gz RMTUSVSNYBYUDY-NWDGAFQWSA-N 1 2 188.274 1.753 50 0 ADAALO c1ccc([C@@H]2NC[C@@H]3CCC[N@H+]32)cc1 36108801 375295861 /nfs/dbraw/zinc/29/58/61/375295861.db2.gz RMTUSVSNYBYUDY-NWDGAFQWSA-N 1 2 188.274 1.753 50 0 ADAALO c1ccc([C@H]2NC[C@H]3CCC[N@@H+]23)cc1 36108800 375296071 /nfs/dbraw/zinc/29/60/71/375296071.db2.gz RMTUSVSNYBYUDY-NEPJUHHUSA-N 1 2 188.274 1.753 50 0 ADAALO c1ccc([C@H]2NC[C@H]3CCC[N@H+]23)cc1 36108800 375296076 /nfs/dbraw/zinc/29/60/76/375296076.db2.gz RMTUSVSNYBYUDY-NEPJUHHUSA-N 1 2 188.274 1.753 50 0 ADAALO c1ccc([C@H]2NC[C@@H]3CCC[N@H+]32)cc1 36108802 375296086 /nfs/dbraw/zinc/29/60/86/375296086.db2.gz RMTUSVSNYBYUDY-RYUDHWBXSA-N 1 2 188.274 1.753 50 0 ADAALO c1ccc([C@H]2NC[C@@H]3CCC[N@@H+]32)cc1 36108802 375296091 /nfs/dbraw/zinc/29/60/91/375296091.db2.gz RMTUSVSNYBYUDY-RYUDHWBXSA-N 1 2 188.274 1.753 50 0 ADAALO c1ccc([C@@H]2NC[C@H]3CCC[N@H+]32)cc1 36108799 375296132 /nfs/dbraw/zinc/29/61/32/375296132.db2.gz RMTUSVSNYBYUDY-VXGBXAGGSA-N 1 2 188.274 1.753 50 0 ADAALO c1ccc([C@@H]2NC[C@H]3CCC[N@@H+]32)cc1 36108799 375296136 /nfs/dbraw/zinc/29/61/36/375296136.db2.gz RMTUSVSNYBYUDY-VXGBXAGGSA-N 1 2 188.274 1.753 50 0 ADAALO Cc1nsc(-n2cc[nH+]c2)n1 83650241 375378191 /nfs/dbraw/zinc/37/81/91/375378191.db2.gz IVYRCLZYCPKGTQ-UHFFFAOYSA-N 1 2 166.209 1.032 50 0 ADAALO C[C@@H]1CCC[C@H](C(=O)OC(C)(C)C)[NH2+]1 207215224 375414701 /nfs/dbraw/zinc/41/47/01/375414701.db2.gz QFMGSKFYXCMEEY-RKDXNWHRSA-N 1 2 199.294 1.859 50 0 ADAALO Cc1ccc(N[C@H]2CO[C@H](C)C2)c[nH+]1 401911628 375519455 /nfs/dbraw/zinc/51/94/55/375519455.db2.gz LRKWBVIVKVXYNO-MWLCHTKSSA-N 1 2 192.262 1.979 50 0 ADAALO Cc1ccc(N[C@@H]2CO[C@H](C)C2)c[nH+]1 401911627 375519464 /nfs/dbraw/zinc/51/94/64/375519464.db2.gz LRKWBVIVKVXYNO-KOLCDFICSA-N 1 2 192.262 1.979 50 0 ADAALO Cc1ccc(N[C@H]2CO[C@@H](C)C2)c[nH+]1 401911625 375519910 /nfs/dbraw/zinc/51/99/10/375519910.db2.gz LRKWBVIVKVXYNO-GXSJLCMTSA-N 1 2 192.262 1.979 50 0 ADAALO Cc1ccc(N[C@@H]2CO[C@@H](C)C2)c[nH+]1 401911631 375520056 /nfs/dbraw/zinc/52/00/56/375520056.db2.gz LRKWBVIVKVXYNO-ONGXEEELSA-N 1 2 192.262 1.979 50 0 ADAALO c1cc(NC[C@H]2CCCO2)cn[nH+]1 521399216 375538931 /nfs/dbraw/zinc/53/89/31/375538931.db2.gz VACRFNXVJJFRBU-SECBINFHSA-N 1 2 179.223 1.068 50 0 ADAALO Nc1c[nH+]cc2c1CCC2 107454653 573610369 /nfs/dbraw/zinc/61/03/69/573610369.db2.gz YMKKBNKNXOHRDA-UHFFFAOYSA-N 1 2 134.182 1.153 50 0 ADAALO CC1CCN(c2cc(N)nc[nH+]2)CC1 72192626 521037003 /nfs/dbraw/zinc/03/70/03/521037003.db2.gz WHIMDZMLOFUDCF-UHFFFAOYSA-N 1 2 192.266 1.295 50 0 ADAALO C[NH2+]c1ccc(N2CCOCC2)cc1 34742762 522631208 /nfs/dbraw/zinc/63/12/08/522631208.db2.gz LCPCCZIHDCGBGU-UHFFFAOYSA-N 1 2 192.262 1.565 50 0 in-vitro ADAALO COC(=O)[C@@H](CC(C)C)n1cc[nH+]c1 259911427 523569518 /nfs/dbraw/zinc/56/95/18/523569518.db2.gz ZBAXVWGOMYPZGG-SECBINFHSA-N 1 2 196.250 1.643 50 0 ADAALO CN1CC[NH2+]c2ccc(O)cc21 82404292 523932985 /nfs/dbraw/zinc/93/29/85/523932985.db2.gz ZSVZBBOYCJOHDR-UHFFFAOYSA-N 1 2 164.208 1.254 50 0 ADAALO [NH2+]=C(NO)c1cnccc1Cl 958528021 631163627 /nfs/dbraw/zinc/16/36/27/631163627.db2.gz MAVUBWOXRYKQFD-UHFFFAOYSA-N 1 2 171.587 1.039 50 0 ADAALO C[C@H](Nc1cccc[nH+]1)n1cncn1 19299971 631172132 /nfs/dbraw/zinc/17/21/32/631172132.db2.gz CJABRFCSZLHNCB-MRVPVSSYSA-N 1 2 189.222 1.304 50 0 ADAALO C[C@@H](Nc1cccc[nH+]1)n1cncn1 19299969 631172553 /nfs/dbraw/zinc/17/25/53/631172553.db2.gz CJABRFCSZLHNCB-QMMMGPOBSA-N 1 2 189.222 1.304 50 0 ADAALO CCc1cc(C[NH+](CC)CC)n[nH]1 5686742 1224162772 /nfs/dbraw/zinc/16/27/72/1224162772.db2.gz WALKAYMHDQCIKO-UHFFFAOYSA-N 1 2 181.283 1.814 50 0 ADAALO [NH3+]N1CCC(C(F)(F)F)CC1 87100924 527269392 /nfs/dbraw/zinc/26/93/92/527269392.db2.gz KJRMCAKVXUCFRC-UHFFFAOYSA-N 1 2 168.162 1.134 50 0 ADAALO Cn1cc[nH+]c1-c1ccc(C=O)cc1 20441318 527422152 /nfs/dbraw/zinc/42/21/52/527422152.db2.gz PWHSGPFPXBETQD-UHFFFAOYSA-N 1 2 186.214 1.900 50 0 ADAALO Nc1c[nH+]cc(N2CCCCC2)c1 72192828 527536612 /nfs/dbraw/zinc/53/66/12/527536612.db2.gz QTGQOWKLRVTVNS-UHFFFAOYSA-N 1 2 177.251 1.654 50 0 ADAALO Nc1[nH+]ccc(C(F)(F)F)c1O 148265604 527566864 /nfs/dbraw/zinc/56/68/64/527566864.db2.gz PBNWOTSQTJJQPH-UHFFFAOYSA-N 1 2 178.113 1.388 50 0 ADAALO OCc1ccccc1Cc1c[nH]c[nH+]1 104398939 527637318 /nfs/dbraw/zinc/63/73/18/527637318.db2.gz GDBBXSOLAGZMAS-UHFFFAOYSA-N 1 2 188.230 1.493 50 0 ADAALO