smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1c[nH+]c2n1CC[C@@H]2O 18727501 537777639 /nfs/dbraw/zinc/77/76/39/537777639.db2.gz UJQJHDXGDROYJZ-LURJTMIESA-N 1 2 138.170 0.629 50 0 ACAALO Cc1c[nH+]c2n1CC[C@H]2O 18727503 537778648 /nfs/dbraw/zinc/77/86/48/537778648.db2.gz UJQJHDXGDROYJZ-ZCFIWIBFSA-N 1 2 138.170 0.629 50 0 ACAALO COC[C@H](C)n1c[nH+]c(N)c1 685951045 537831115 /nfs/dbraw/zinc/83/11/15/537831115.db2.gz DFZBENCQXDCCMJ-LURJTMIESA-N 1 2 155.201 0.673 50 0 ACAALO Nc1cn(CC(F)F)c[nH+]1 685951048 537831405 /nfs/dbraw/zinc/83/14/05/537831405.db2.gz DPOWTYXBFLCPLU-UHFFFAOYSA-N 1 2 147.128 0.730 50 0 ACAALO CO[C@@H](C)Cn1c[nH+]c(N)c1 685951053 537832155 /nfs/dbraw/zinc/83/21/55/537832155.db2.gz DSISLJQABGFTEK-LURJTMIESA-N 1 2 155.201 0.500 50 0 ACAALO CCOCn1c[nH+]c(N)c1 685951158 537832624 /nfs/dbraw/zinc/83/26/24/537832624.db2.gz NGYFBNVWCNWGAR-UHFFFAOYSA-N 1 2 141.174 0.459 50 0 ACAALO CO[C@H](C)Cn1c[nH+]c(N)c1 685951054 537832845 /nfs/dbraw/zinc/83/28/45/537832845.db2.gz DSISLJQABGFTEK-ZCFIWIBFSA-N 1 2 155.201 0.500 50 0 ACAALO CCOCCn1c[nH+]c(N)c1 685951030 537832931 /nfs/dbraw/zinc/83/29/31/537832931.db2.gz BGZUELMGUATBJJ-UHFFFAOYSA-N 1 2 155.201 0.502 50 0 ACAALO CSCCn1c[nH+]c(N)c1 685951291 537833228 /nfs/dbraw/zinc/83/32/28/537833228.db2.gz XJFPCUHVZCUANB-UHFFFAOYSA-N 1 2 157.242 0.828 50 0 ACAALO COC[C@@H](C)n1c[nH+]c(N)c1 685951047 537833361 /nfs/dbraw/zinc/83/33/61/537833361.db2.gz DFZBENCQXDCCMJ-ZCFIWIBFSA-N 1 2 155.201 0.673 50 0 ACAALO Nc1cn(C(F)F)c[nH+]1 685951260 537833407 /nfs/dbraw/zinc/83/34/07/537833407.db2.gz BXVNDRPLINETPH-UHFFFAOYSA-N 1 2 133.101 0.860 50 0 ACAALO CC(C)OCn1c[nH+]c(N)c1 685951289 537833794 /nfs/dbraw/zinc/83/37/94/537833794.db2.gz WLWODMMAIQVETJ-UHFFFAOYSA-N 1 2 155.201 0.848 50 0 ACAALO CCCN1C(=O)C[NH2+]C12CCOCC2 84755274 537909911 /nfs/dbraw/zinc/90/99/11/537909911.db2.gz VZXMJXMKVXFTRM-UHFFFAOYSA-N 1 2 198.266 0.335 50 0 ACAALO O=S1(=O)CCC[NH2+][C@@H](C2CC2)C1 85315528 537912765 /nfs/dbraw/zinc/91/27/65/537912765.db2.gz OGLWZEZSFDUQRN-MRVPVSSYSA-N 1 2 189.280 0.173 50 0 ACAALO O=S1(=O)CCC[NH2+][C@H](C2CC2)C1 85315527 537913327 /nfs/dbraw/zinc/91/33/27/537913327.db2.gz OGLWZEZSFDUQRN-QMMMGPOBSA-N 1 2 189.280 0.173 50 0 ACAALO COCn1c[nH+]c(N)c1 104588716 537954629 /nfs/dbraw/zinc/95/46/29/537954629.db2.gz FNQIJWNRGYMDMS-UHFFFAOYSA-N 1 2 127.147 0.069 50 0 ACAALO CC[NH2+]C1(C(=O)OCC)CC1 116391642 537969965 /nfs/dbraw/zinc/96/99/65/537969965.db2.gz MYMXCABWTNVTFQ-UHFFFAOYSA-N 1 2 157.213 0.692 50 0 ACAALO O=[N+]([O-])/C=C/c1[nH]cc[nH+]1 147875879 538002420 /nfs/dbraw/zinc/00/24/20/538002420.db2.gz RCHUTZNXABCVOO-DAFODLJHSA-N 1 2 139.114 0.657 50 0 ACAALO Nc1cn(C2COC2)c[nH+]1 220005191 541317698 /nfs/dbraw/zinc/31/76/98/541317698.db2.gz KBCVFCGCSKDYMO-UHFFFAOYSA-N 1 2 139.158 0.037 50 0 ACAALO Cn1cc[nH+]c1/C=C/[N+](=O)[O-] 307628553 541330879 /nfs/dbraw/zinc/33/08/79/541330879.db2.gz 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573750719 /nfs/dbraw/zinc/75/07/19/573750719.db2.gz PHSKJCCANRSYFC-WCBMZHEXSA-N 1 2 198.266 0.145 50 0 ACAALO C[N@H+]1CC[C@]2(C(=O)[O-])CCC[NH2+][C@H]2C1 257865064 573750724 /nfs/dbraw/zinc/75/07/24/573750724.db2.gz PHSKJCCANRSYFC-WCBMZHEXSA-N 1 2 198.266 0.145 50 0 ACAALO FCCn1cc[nH+]c1 87689876 574018260 /nfs/dbraw/zinc/01/82/60/574018260.db2.gz XOADUFKGDUTSTK-UHFFFAOYSA-N 1 2 114.123 0.853 50 0 ACAALO C=CC(=O)NCC[N@H+]1CCOC[C@@H]1C 1346081694 1170475863 /nfs/dbraw/zinc/47/58/63/1170475863.db2.gz HRLATHJHGFXUQZ-VIFPVBQESA-N 1 2 198.266 0.009 50 0 ACAALO C=CC(=O)NCC[N@@H+]1CCOC[C@@H]1C 1346081694 1170475871 /nfs/dbraw/zinc/47/58/71/1170475871.db2.gz HRLATHJHGFXUQZ-VIFPVBQESA-N 1 2 198.266 0.009 50 0 ACAALO C=CC(=O)NCC[N@H+]1CCOC[C@H]1C 1346081693 1170477248 /nfs/dbraw/zinc/47/72/48/1170477248.db2.gz HRLATHJHGFXUQZ-SECBINFHSA-N 1 2 198.266 0.009 50 0 ACAALO C=CC(=O)NCC[N@@H+]1CCOC[C@H]1C 1346081693 1170477253 /nfs/dbraw/zinc/47/72/53/1170477253.db2.gz HRLATHJHGFXUQZ-SECBINFHSA-N 1 2 198.266 0.009 50 0 ACAALO COC(=O)NCCc1c[nH]c[nH+]1 78740487 571833243 /nfs/dbraw/zinc/83/32/43/571833243.db2.gz JKJOKNBLUZSJIB-UHFFFAOYSA-N 1 2 169.184 0.308 50 0 ACAALO COC(=O)NCCc1c[nH+]c[nH]1 78740487 571833240 /nfs/dbraw/zinc/83/32/40/571833240.db2.gz JKJOKNBLUZSJIB-UHFFFAOYSA-N 1 2 169.184 0.308 50 0 ACAALO C[N@H+](CCCn1cc[nH+]c1)CC(=O)[O-] 42321805 572009574 /nfs/dbraw/zinc/00/95/74/572009574.db2.gz RVIQCDCGADKFAM-UHFFFAOYSA-N 1 2 197.238 0.290 50 0 ACAALO C[N@@H+](CCCn1cc[nH+]c1)CC(=O)[O-] 42321805 572009576 /nfs/dbraw/zinc/00/95/76/572009576.db2.gz RVIQCDCGADKFAM-UHFFFAOYSA-N 1 2 197.238 0.290 50 0 ACAALO COC(=O)C[NH+]1CCC(C(C)=O)CC1 82647215 572067395 /nfs/dbraw/zinc/06/73/95/572067395.db2.gz XERGTWLNIAANRY-UHFFFAOYSA-N 1 2 199.250 0.460 50 0 ACAALO C=CC(=O)N[C@H](C)C[NH+]1CCOCC1 37002694 572078817 /nfs/dbraw/zinc/07/88/17/572078817.db2.gz FWEDDGSFMZIIEE-SECBINFHSA-N 1 2 198.266 0.009 50 0 ACAALO C=CC(=O)N[C@@H](C)C[NH+]1CCOCC1 37002693 572078850 /nfs/dbraw/zinc/07/88/50/572078850.db2.gz FWEDDGSFMZIIEE-VIFPVBQESA-N 1 2 198.266 0.009 50 0 ACAALO CCCCN(C)[NH3+] 19170458 572177943 /nfs/dbraw/zinc/17/79/43/572177943.db2.gz OEEGQMYUIKPQMM-UHFFFAOYSA-N 1 2 102.181 0.592 50 0 ACAALO CN(N)c1cc[nH+]cc1 19735433 572197156 /nfs/dbraw/zinc/19/71/56/572197156.db2.gz XWEFKJNJSVXMOD-UHFFFAOYSA-N 1 2 123.159 0.392 50 0 ACAALO Cn1cc[nH+]c1CC(=O)C1CC1 70131168 572644683 /nfs/dbraw/zinc/64/46/83/572644683.db2.gz UTVJSJRJEHHANG-UHFFFAOYSA-N 1 2 164.208 0.942 50 0 ACAALO Cc1c[nH+]c2c(c1)NC(=O)CN2C 86160801 573275369 /nfs/dbraw/zinc/27/53/69/573275369.db2.gz WMFJJQZKLKTSPY-UHFFFAOYSA-N 1 2 177.207 0.778 50 0 ACAALO CC(C)(O)c1ccc(N)[nH+]c1 75845879 573707506 /nfs/dbraw/zinc/70/75/06/573707506.db2.gz BBZSDJGBSXMOON-UHFFFAOYSA-N 1 2 152.197 0.891 50 0 ACAALO C[N@@H+]1CC[C@@]2(C(=O)[O-])CCC[NH2+][C@@H]2C1 257865061 573752249 /nfs/dbraw/zinc/75/22/49/573752249.db2.gz PHSKJCCANRSYFC-SCZZXKLOSA-N 1 2 198.266 0.145 50 0 ACAALO C[N@H+]1CC[C@@]2(C(=O)[O-])CCC[NH2+][C@@H]2C1 257865061 573752252 /nfs/dbraw/zinc/75/22/52/573752252.db2.gz PHSKJCCANRSYFC-SCZZXKLOSA-N 1 2 198.266 0.145 50 0 ACAALO O[C@@H](c1[nH]cc[nH+]1)C1CC1 87339644 573888179 /nfs/dbraw/zinc/88/81/79/573888179.db2.gz AHCJARNRYZKAOV-ZCFIWIBFSA-N 1 2 138.170 0.853 50 0 ACAALO O[C@H](c1[nH]cc[nH+]1)C1CC1 87339646 573889092 /nfs/dbraw/zinc/88/90/92/573889092.db2.gz AHCJARNRYZKAOV-LURJTMIESA-N 1 2 138.170 0.853 50 0 ACAALO Cc1cc(C[N@@H+]2CC[C@@H](CO)C2)n[nH]1 670470850 486740245 /nfs/dbraw/zinc/74/02/45/486740245.db2.gz DCRKHFZQJJURHM-SECBINFHSA-N 1 2 195.266 0.532 50 0 ACAALO Cc1cc(C[N@@H+]2CC[C@H](CO)C2)n[nH]1 670470851 486740507 /nfs/dbraw/zinc/74/05/07/486740507.db2.gz DCRKHFZQJJURHM-VIFPVBQESA-N 1 2 195.266 0.532 50 0 ACAALO CC(=O)NCc1c[nH+]c[nH]1 84081542 486854129 /nfs/dbraw/zinc/85/41/29/486854129.db2.gz QWEBLZQYODTPMN-UHFFFAOYSA-N 1 2 139.158 0.046 50 0 ACAALO CC(=O)NCc1c[nH]c[nH+]1 84081542 486854132 /nfs/dbraw/zinc/85/41/32/486854132.db2.gz QWEBLZQYODTPMN-UHFFFAOYSA-N 1 2 139.158 0.046 50 0 ACAALO COCCN([NH3+])CC(C)C 87100759 486891546 /nfs/dbraw/zinc/89/15/46/486891546.db2.gz GNSBSPYGNIISKU-UHFFFAOYSA-N 1 2 146.234 0.465 50 0 ACAALO Cn1c[nH+]cc1CNCC(F)F 147277602 486955346 /nfs/dbraw/zinc/95/53/46/486955346.db2.gz QFISUXSIVBGPCW-UHFFFAOYSA-N 1 2 175.182 0.775 50 0 ACAALO C[N@@H+]1CCC[C@H]1c1cc(C(N)=O)n[nH]1 895598911 582529127 /nfs/dbraw/zinc/52/91/27/582529127.db2.gz HPELHOFAJGBQEE-QMMMGPOBSA-N 1 2 194.238 0.275 50 0 ACAALO C[N@H+]1CCC[C@H]1c1cc(C(N)=O)n[nH]1 895598911 582529129 /nfs/dbraw/zinc/52/91/29/582529129.db2.gz HPELHOFAJGBQEE-QMMMGPOBSA-N 1 2 194.238 0.275 50 0 ACAALO C[N@@H+]1CCC[C@@H]1c1cc(C(N)=O)[nH]n1 895598909 582529035 /nfs/dbraw/zinc/52/90/35/582529035.db2.gz HPELHOFAJGBQEE-MRVPVSSYSA-N 1 2 194.238 0.275 50 0 ACAALO C[N@H+]1CCC[C@@H]1c1cc(C(N)=O)[nH]n1 895598909 582529039 /nfs/dbraw/zinc/52/90/39/582529039.db2.gz HPELHOFAJGBQEE-MRVPVSSYSA-N 1 2 194.238 0.275 50 0 ACAALO C[N@@H+]1CCC[C@@H]1c1cc(C(N)=O)n[nH]1 895598909 582529040 /nfs/dbraw/zinc/52/90/40/582529040.db2.gz HPELHOFAJGBQEE-MRVPVSSYSA-N 1 2 194.238 0.275 50 0 ACAALO C[N@H+]1CCC[C@@H]1c1cc(C(N)=O)n[nH]1 895598909 582529043 /nfs/dbraw/zinc/52/90/43/582529043.db2.gz HPELHOFAJGBQEE-MRVPVSSYSA-N 1 2 194.238 0.275 50 0 ACAALO C[N@@H+]1CCC[C@H]1c1cc(C(N)=O)[nH]n1 895598911 582529123 /nfs/dbraw/zinc/52/91/23/582529123.db2.gz HPELHOFAJGBQEE-QMMMGPOBSA-N 1 2 194.238 0.275 50 0 ACAALO C[N@H+]1CCC[C@H]1c1cc(C(N)=O)[nH]n1 895598911 582529125 /nfs/dbraw/zinc/52/91/25/582529125.db2.gz HPELHOFAJGBQEE-QMMMGPOBSA-N 1 2 194.238 0.275 50 0 ACAALO COC(=O)[C@H]1CC[C@@H](C)C[NH2+]1 203771966 582693342 /nfs/dbraw/zinc/69/33/42/582693342.db2.gz MYXGTBIZVOJNLY-RNFRBKRXSA-N 1 2 157.213 0.548 50 0 ACAALO C=CC(=O)N1CCc2c([nH+]cn2C)C1 848978992 583171120 /nfs/dbraw/zinc/17/11/20/583171120.db2.gz GKHARZJHDTVITF-UHFFFAOYSA-N 1 2 191.234 0.491 50 0 ACAALO COC(=O)[C@@H]1CC[C@H](C)C[NH2+]1 203771996 583307483 /nfs/dbraw/zinc/30/74/83/583307483.db2.gz MYXGTBIZVOJNLY-BQBZGAKWSA-N 1 2 157.213 0.548 50 0 ACAALO COC(=O)[C@@H]1CC[C@@H](C)C[NH2+]1 203771984 583307535 /nfs/dbraw/zinc/30/75/35/583307535.db2.gz MYXGTBIZVOJNLY-RQJHMYQMSA-N 1 2 157.213 0.548 50 0 ACAALO COC(=O)[C@H]1CC[C@H](C)C[NH2+]1 203771978 583307586 /nfs/dbraw/zinc/30/75/86/583307586.db2.gz MYXGTBIZVOJNLY-NKWVEPMBSA-N 1 2 157.213 0.548 50 0 ACAALO C=CC(=O)N[C@H]1CCn2cc[nH+]c2C1 863970193 583314145 /nfs/dbraw/zinc/31/41/45/583314145.db2.gz DFQOALWMKHQCHW-QMMMGPOBSA-N 1 2 191.234 0.500 50 0 ACAALO C=CC(=O)N[C@@H]1CCn2cc[nH+]c2C1 863970192 583314353 /nfs/dbraw/zinc/31/43/53/583314353.db2.gz DFQOALWMKHQCHW-MRVPVSSYSA-N 1 2 191.234 0.500 50 0 ACAALO Cc1nc(N2CC(C)(O)C2)cc[nH+]1 84355595 491026462 /nfs/dbraw/zinc/02/64/62/491026462.db2.gz UIDLBWOKACDAGB-UHFFFAOYSA-N 1 2 179.223 0.356 50 0 ACAALO O=Cc1[nH+]cnc2[nH]ccc12 224590485 491041892 /nfs/dbraw/zinc/04/18/92/491041892.db2.gz HGROVAMKBUWIHD-UHFFFAOYSA-N 1 2 147.137 0.770 50 0 ACAALO C[C@H](CCO)n1cc[nH+]c1 78691214 1188776319 /nfs/dbraw/zinc/77/63/19/1188776319.db2.gz QTJLEPMTRUKCCL-SSDOTTSWSA-N 1 2 140.186 0.827 50 0 ACAALO C[C@@H](CCO)n1cc[nH+]c1 78691208 1188776340 /nfs/dbraw/zinc/77/63/40/1188776340.db2.gz QTJLEPMTRUKCCL-ZETCQYMHSA-N 1 2 140.186 0.827 50 0 ACAALO Nc1cc([NH3+])ccc1N1CCOCC1 319706 132178150 /nfs/dbraw/zinc/17/81/50/132178150.db2.gz JCYCUIPSHRUWLN-UHFFFAOYSA-N 1 2 193.250 0.688 50 0 in-vitro ACAALO OCc1ccc[nH+]c1N1CCOCC1 159015 132178484 /nfs/dbraw/zinc/17/84/84/132178484.db2.gz WESHZTWFDUKWGL-UHFFFAOYSA-N 1 2 194.234 0.411 50 0 in-vitro ACAALO OCc1ccc(N2CCOCC2)[nH+]c1 158862 132178528 /nfs/dbraw/zinc/17/85/28/132178528.db2.gz NXKXCMMRCZMJRJ-UHFFFAOYSA-N 1 2 194.234 0.411 50 0 in-vitro ACAALO Cc1nc(N2CCOCC2)c(O)c[nH+]1 2529373 132179645 /nfs/dbraw/zinc/17/96/45/132179645.db2.gz BFVQNOGCSSTSKH-UHFFFAOYSA-N 1 2 195.222 0.327 50 0 ACAALO c1ccc(N2CCOCC2)[nH+]c1 2573332 132180097 /nfs/dbraw/zinc/18/00/97/132180097.db2.gz XHPVOSNOIWGRQQ-UHFFFAOYSA-N 1 2 164.208 0.918 50 0 ACAALO OCc1cc[nH+]c(N2CCOCC2)c1 5177672 132181664 /nfs/dbraw/zinc/18/16/64/132181664.db2.gz ODPRUQYSXQSWQA-UHFFFAOYSA-N 1 2 194.234 0.411 50 0 in-vitro ACAALO Cc1cc(N2CCOCC2)nc[nH+]1 12016457 132182583 /nfs/dbraw/zinc/18/25/83/132182583.db2.gz NGCMQAQWALQLTR-UHFFFAOYSA-N 1 2 179.223 0.622 50 0 ACAALO Nc1cc(N)[nH+]c(N2CCCCC2)n1 8733481 132182708 /nfs/dbraw/zinc/18/27/08/132182708.db2.gz VMRLTXDXQQGXMR-UHFFFAOYSA-N 1 2 193.254 0.631 50 0 ACAALO Nc1cc(N2CCCCC2)nc(N)[nH+]1 13543041 132182810 /nfs/dbraw/zinc/18/28/10/132182810.db2.gz IPFIEHIRBSTAKA-UHFFFAOYSA-N 1 2 193.254 0.631 50 0 in-vitro ACAALO Nc1cc(N2CCCCC2)[nH+]c(N)n1 13543041 132182816 /nfs/dbraw/zinc/18/28/16/132182816.db2.gz IPFIEHIRBSTAKA-UHFFFAOYSA-N 1 2 193.254 0.631 50 0 in-vitro ACAALO Cc1ccc(N2CC[NH2+]CC2=O)cc1 16944287 132183333 /nfs/dbraw/zinc/18/33/33/132183333.db2.gz ZBQNNURBKIYZIH-UHFFFAOYSA-N 1 2 190.246 0.931 50 0 in-vitro ACAALO O=C1C[NH2+]CCN1c1cccnc1 39114039 132189161 /nfs/dbraw/zinc/18/91/61/132189161.db2.gz LCLQIOFEFBAKAH-UHFFFAOYSA-N 1 2 177.207 0.018 50 0 in-vitro ACAALO O=C1C[NH2+]CCN1c1ccncc1 39114038 132189263 /nfs/dbraw/zinc/18/92/63/132189263.db2.gz YICVQHIYWACOHK-UHFFFAOYSA-N 1 2 177.207 0.018 50 0 ACAALO C[NH+]1CCN(C(=O)c2ccco2)CC1 207271 342931646 /nfs/dbraw/zinc/93/16/46/342931646.db2.gz CIFGWTBVHGSNMD-UHFFFAOYSA-N 1 2 194.234 0.667 50 0 ACAALO Cc1[nH+]c2ccccc2n1CC(N)=O 280814 342932871 /nfs/dbraw/zinc/93/28/71/342932871.db2.gz HSVKEPCGOQIEOZ-UHFFFAOYSA-N 1 2 189.218 0.830 50 0 ACAALO Cc1cc([NH3+])cc(N)c1O 402247 342938284 /nfs/dbraw/zinc/93/82/84/342938284.db2.gz WSVFDPKNANXQKM-UHFFFAOYSA-N 1 2 138.170 0.865 50 0 ACAALO CC[n+]1cccc(O)c1 1566940 342947920 /nfs/dbraw/zinc/94/79/20/342947920.db2.gz CCTDQTKTUQTKFP-UHFFFAOYSA-O 1 2 124.163 0.700 50 0 ACAALO C[NH+](C)Cc1nc(CO)cs1 2204453 342970806 /nfs/dbraw/zinc/97/08/06/342970806.db2.gz BIEFSXASVIQOOS-UHFFFAOYSA-N 1 2 172.253 0.697 50 0 in-vitro ACAALO Cc1nc(N)c(C)c[nH+]1 3591110 342982471 /nfs/dbraw/zinc/98/24/71/342982471.db2.gz UXKNAXNFIYFMIB-UHFFFAOYSA-N 1 2 123.159 0.676 50 0 in-vivo ACAALO Cc1[nH+]c[nH]c1CO 6645459 343015537 /nfs/dbraw/zinc/01/55/37/343015537.db2.gz AXJZCJSXNZZMDU-UHFFFAOYSA-N 1 2 112.132 0.210 50 0 in-vitro ACAALO CCc1c[nH]c[nH+]1 13229600 343033789 /nfs/dbraw/zinc/03/37/89/343033789.db2.gz NJQHZENQKNIRSY-UHFFFAOYSA-N 1 2 96.133 0.972 50 0 in-vitro ACAALO CCc1c[nH+]c[nH]1 13229600 343033790 /nfs/dbraw/zinc/03/37/90/343033790.db2.gz NJQHZENQKNIRSY-UHFFFAOYSA-N 1 2 96.133 0.972 50 0 in-vitro ACAALO CC(C)N[NH2+]C(C)C 19168204 343051513 /nfs/dbraw/zinc/05/15/13/343051513.db2.gz QWLQTDXXEZQUBB-UHFFFAOYSA-N 1 2 116.208 0.897 50 0 in-vitro ACAALO CC1N2CC3(C)C[NH+]1CC(C)(C2)C3O 19329231 343053212 /nfs/dbraw/zinc/05/32/12/343053212.db2.gz SPVSQPATPYCEKH-UHFFFAOYSA-N 1 2 196.294 0.351 50 0 ACAALO CN1CC[NH+](Cc2ccc[nH]2)CC1 19642292 343057649 /nfs/dbraw/zinc/05/76/49/343057649.db2.gz WAHFAFBDXFGPFA-UHFFFAOYSA-N 1 2 179.267 0.762 50 0 ACAALO CCCC[NH2+]CC(=O)OCC 20044437 343066231 /nfs/dbraw/zinc/06/62/31/343066231.db2.gz OJFGRDHUZSJJPB-UHFFFAOYSA-N 1 2 159.229 0.939 50 0 ACAALO CCC[NH2+]CC(=O)OCC 20056622 343066685 /nfs/dbraw/zinc/06/66/85/343066685.db2.gz JJUSZJBGNONFQT-UHFFFAOYSA-N 1 2 145.202 0.549 50 0 in-vitro ACAALO C[C@H]1C[N@@H+](C2CC2)CC1=O 20776075 343074837 /nfs/dbraw/zinc/07/48/37/343074837.db2.gz NZQACTFKFSQQDY-LURJTMIESA-N 1 2 139.198 0.670 50 0 in-vitro ACAALO C[C@H]1C[N@H+](C2CC2)CC1=O 20776075 343074838 /nfs/dbraw/zinc/07/48/38/343074838.db2.gz NZQACTFKFSQQDY-LURJTMIESA-N 1 2 139.198 0.670 50 0 in-vitro ACAALO C[C@H]1CC(=O)C[N@@H+]1C1CC1 23846262 343084464 /nfs/dbraw/zinc/08/44/64/343084464.db2.gz MHLOEXHFYNRNTA-LURJTMIESA-N 1 2 139.198 0.812 50 0 in-vitro ACAALO C[C@H]1CC(=O)C[N@H+]1C1CC1 23846262 343084465 /nfs/dbraw/zinc/08/44/65/343084465.db2.gz MHLOEXHFYNRNTA-LURJTMIESA-N 1 2 139.198 0.812 50 0 in-vitro ACAALO C[N@H+](CC(N)=O)Cc1cccc(F)c1 32668164 343103185 /nfs/dbraw/zinc/10/31/85/343103185.db2.gz ZZHHXZIUOLFNBM-UHFFFAOYSA-N 1 2 196.225 0.743 50 0 ACAALO C[C@H](O)c1[nH]cc[nH+]1 34448611 343119379 /nfs/dbraw/zinc/11/93/79/343119379.db2.gz SQFWQHCKCDSOJK-BYPYZUCNSA-N 1 2 112.132 0.463 50 0 in-vitro ACAALO C[N@@H+]1CCC(=O)C1(C)C 39281056 343209751 /nfs/dbraw/zinc/20/97/51/343209751.db2.gz DWYFDOGPFCQTIE-UHFFFAOYSA-N 1 2 127.187 0.670 50 0 in-vitro ACAALO C[N@H+]1CCC(=O)C1(C)C 39281056 343209752 /nfs/dbraw/zinc/20/97/52/343209752.db2.gz DWYFDOGPFCQTIE-UHFFFAOYSA-N 1 2 127.187 0.670 50 0 in-vitro ACAALO Cc1cc(C[NH+]2CCC(O)CC2)no1 39987563 343214957 /nfs/dbraw/zinc/21/49/57/343214957.db2.gz KSGTYTXDPMGQRQ-UHFFFAOYSA-N 1 2 196.250 0.940 50 0 ACAALO CCc1cc(N)nc[nH+]1 40765077 343223239 /nfs/dbraw/zinc/22/32/39/343223239.db2.gz UOMLWNRTYQTWFT-UHFFFAOYSA-N 1 2 123.159 0.621 50 0 in-vitro ACAALO CN(C)c1cc(CO)cc[nH+]1 40864854 343223572 /nfs/dbraw/zinc/22/35/72/343223572.db2.gz UKLPACCDWHFJCT-UHFFFAOYSA-N 1 2 152.197 0.640 50 0 in-vitro ACAALO CC(C)[C@@H]([NH3+])c1ncn[nH]1 42040911 343237515 /nfs/dbraw/zinc/23/75/15/343237515.db2.gz JNAWOXFYVZVZJF-RXMQYKEDSA-N 1 2 140.190 0.461 50 0 in-vitro ACAALO CC(C)c1nc([C@H]2C[NH2+]CCO2)n[nH]1 43705455 343259567 /nfs/dbraw/zinc/25/95/67/343259567.db2.gz LHFXYMDEEGINSH-SSDOTTSWSA-N 1 2 196.254 0.589 50 0 in-vitro ACAALO Cc1cccc([C@H]2[NH2+]CCNC2=O)c1 51924816 343296202 /nfs/dbraw/zinc/29/62/02/343296202.db2.gz ICJMNPIQRKAJNV-SNVBAGLBSA-N 1 2 190.246 0.756 50 0 ACAALO Cc1ccccc1[C@H]1[NH2+]CCNC1=O 51924912 343296288 /nfs/dbraw/zinc/29/62/88/343296288.db2.gz NAHRUHTWFSFKJA-SNVBAGLBSA-N 1 2 190.246 0.756 50 0 in-vitro ACAALO Cc1ccc(C[N@@H+](C)[C@@H](C)C(N)=O)o1 57407038 343337215 /nfs/dbraw/zinc/33/72/15/343337215.db2.gz RTYLHEYDVYGCJA-QMMMGPOBSA-N 1 2 196.250 0.894 50 0 ACAALO Cc1ccc(C[N@H+](C)[C@@H](C)C(N)=O)o1 57407038 343337216 /nfs/dbraw/zinc/33/72/16/343337216.db2.gz RTYLHEYDVYGCJA-QMMMGPOBSA-N 1 2 196.250 0.894 50 0 ACAALO C[C@H]1C(=O)CC[N@H+]1C 59684494 343346940 /nfs/dbraw/zinc/34/69/40/343346940.db2.gz VEUYRZJQDCCKKP-YFKPBYRVSA-N 1 2 113.160 0.280 50 0 in-vitro ACAALO C[C@H]1C(=O)CC[N@@H+]1C 59684494 343346941 /nfs/dbraw/zinc/34/69/41/343346941.db2.gz VEUYRZJQDCCKKP-YFKPBYRVSA-N 1 2 113.160 0.280 50 0 in-vitro ACAALO C[C@H]1C[N@H+](C)CC1=O 74941680 343575116 /nfs/dbraw/zinc/57/51/16/343575116.db2.gz GKVSNVPJRHQGOZ-YFKPBYRVSA-N 1 2 113.160 0.137 50 0 in-vitro ACAALO C[C@H]1C[N@@H+](C)CC1=O 74941680 343575117 /nfs/dbraw/zinc/57/51/17/343575117.db2.gz GKVSNVPJRHQGOZ-YFKPBYRVSA-N 1 2 113.160 0.137 50 0 in-vitro ACAALO COC(=O)Cc1cn(C)c[nH+]1 84230130 343632766 /nfs/dbraw/zinc/63/27/66/343632766.db2.gz FIXRZEKDRQZYRB-UHFFFAOYSA-N 1 2 154.169 0.136 50 0 ACAALO C[C@H](O)Cn1ccccc1=[NH2+] 100231252 343713264 /nfs/dbraw/zinc/71/32/64/343713264.db2.gz UHUXXWYNVPYAKZ-ZETCQYMHSA-N 1 2 152.197 0.348 50 0 ACAALO C(CN1CC1)C[NH+]1CC1 2446701 166046147 /nfs/dbraw/zinc/04/61/47/166046147.db2.gz ANGCSRIKRSZDJR-UHFFFAOYSA-N 1 2 126.203 0.008 50 0 ACAALO C(CC[NH+]1CC1)CN1CC1 2454483 166047190 /nfs/dbraw/zinc/04/71/90/166047190.db2.gz HFFRKVQROZGCQX-UHFFFAOYSA-N 1 2 140.230 0.398 50 0 ACAALO C1=[NH+]CCn2cccc21 185897 166080698 /nfs/dbraw/zinc/08/06/98/166080698.db2.gz MGVILGGQOXEHIW-UHFFFAOYSA-N 1 2 120.155 0.921 50 0 ACAALO C1CCN[NH2+]CC1 39268050 166091194 /nfs/dbraw/zinc/09/11/94/166091194.db2.gz QPMLSUSACCOBDK-UHFFFAOYSA-N 1 2 100.165 0.265 50 0 ACAALO C1Cn2nc(C3CC3)nc2C[NH2+]1 26894608 166109723 /nfs/dbraw/zinc/10/97/23/166109723.db2.gz AWTNRBHBBMONPV-UHFFFAOYSA-N 1 2 164.212 0.259 50 0 ACAALO C1N2C[NH+]3CN1CP(C2)C3 19318998 166109794 /nfs/dbraw/zinc/10/97/94/166109794.db2.gz FXXRPTKTLVHPAR-UHFFFAOYSA-N 1 2 157.157 0.160 50 0 in-vitro ACAALO C1SC[NH+]2CSCN1C2 19320373 166110740 /nfs/dbraw/zinc/11/07/40/166110740.db2.gz QONNIIYEKXIRRL-UHFFFAOYSA-N 1 2 162.283 0.872 50 0 ACAALO C=CC(=O)NCCCCn1cc[nH+]c1 45107938 166153885 /nfs/dbraw/zinc/15/38/85/166153885.db2.gz FWHBCDLRJPCRQM-UHFFFAOYSA-N 1 2 193.250 0.966 50 0 ACAALO C=CC(=O)NCCCn1cc[nH+]c1 36334324 166157653 /nfs/dbraw/zinc/15/76/53/166157653.db2.gz BSQYFPNINMNIGM-UHFFFAOYSA-N 1 2 179.223 0.575 50 0 ACAALO C1=[NH+]CCS1 5134375 166082170 /nfs/dbraw/zinc/08/21/70/166082170.db2.gz CBDKQYKMCICBOF-UHFFFAOYSA-N 1 2 87.147 0.762 50 0 ACAALO C=Cn1cc[nH+]c1 8294952 166224731 /nfs/dbraw/zinc/22/47/31/166224731.db2.gz OSSNTDFYBPYIEC-UHFFFAOYSA-N 1 2 94.117 0.984 50 0 in-vitro ACAALO CC(=[NH2+])NC#N 3172509 166230091 /nfs/dbraw/zinc/23/00/91/166230091.db2.gz KKZFHAKALPLYLL-UHFFFAOYSA-N 1 2 83.094 0.054 50 0 ACAALO CC(=O)CCN1CC[NH+](C)CC1 20303490 166241187 /nfs/dbraw/zinc/24/11/87/166241187.db2.gz BYCHDLKXOCAJJP-UHFFFAOYSA-N 1 2 170.256 0.213 50 0 ACAALO CC(=O)Cn1cc[nH+]c1 19092247 166249753 /nfs/dbraw/zinc/24/97/53/166249753.db2.gz FFNGQLCLQRIGDW-UHFFFAOYSA-N 1 2 124.143 0.472 50 0 ACAALO CC(=O)NCCc1c[nH+]c[nH]1 404262 166274682 /nfs/dbraw/zinc/27/46/82/166274682.db2.gz XJWPISBUKWZALE-UHFFFAOYSA-N 1 2 153.185 0.088 50 0 endogenous,in-man ACAALO CC(=O)NCCc1c[nH]c[nH+]1 404262 166274685 /nfs/dbraw/zinc/27/46/85/166274685.db2.gz XJWPISBUKWZALE-UHFFFAOYSA-N 1 2 153.185 0.088 50 0 endogenous,in-man ACAALO CC(=O)NCc1cc[nH+]c(N(C)C)c1 69416388 166277797 /nfs/dbraw/zinc/27/77/97/166277797.db2.gz BKIVWGJUNJZCKF-UHFFFAOYSA-N 1 2 193.250 0.784 50 0 ACAALO CC(=O)NCc1c[nH+]c(C)nc1N 32176112 166278297 /nfs/dbraw/zinc/27/82/97/166278297.db2.gz SXZFUSAWDLRCLQ-UHFFFAOYSA-N 1 2 180.211 0.003 50 0 ACAALO CC(=O)NCc1cn2ccccc2[nH+]1 39129188 166278305 /nfs/dbraw/zinc/27/83/05/166278305.db2.gz JPLROOMODQVFLH-UHFFFAOYSA-N 1 2 189.218 0.970 50 0 ACAALO CC(=O)Nc1ccc(N)[nH+]c1 61680322 166284311 /nfs/dbraw/zinc/28/43/11/166284311.db2.gz WXNBDYGICNCEQQ-UHFFFAOYSA-N 1 2 151.169 0.622 50 0 in-vitro ACAALO CC(=O)Nc1cc[nH+]cc1N 20357581 166285526 /nfs/dbraw/zinc/28/55/26/166285526.db2.gz NAAZXRDKBDXLMS-UHFFFAOYSA-N 1 2 151.169 0.622 50 0 in-vitro ACAALO CC(=O)Nc1ccc[nH+]c1N 34492611 166286013 /nfs/dbraw/zinc/28/60/13/166286013.db2.gz HMDOCRZUNBZAGA-UHFFFAOYSA-N 1 2 151.169 0.622 50 0 in-vitro ACAALO CC(=O)Nc1cc[nH+]cc1O 38534043 166286322 /nfs/dbraw/zinc/28/63/22/166286322.db2.gz OCYJPTFYALGHAX-UHFFFAOYSA-N 1 2 152.153 0.746 50 0 in-vitro ACAALO CC(=O)Nc1nc2c(s1)C[NH2+]C2 62215070 166286734 /nfs/dbraw/zinc/28/67/34/166286734.db2.gz ICNYOZGDPQQBAO-UHFFFAOYSA-N 1 2 183.236 0.705 50 0 ACAALO CC(=O)c1c(N)nc(C)[nH+]c1C 2952830 166315362 /nfs/dbraw/zinc/31/53/62/166315362.db2.gz XOJARYGWVOTDHI-UHFFFAOYSA-N 1 2 165.196 0.878 50 0 ACAALO CC(C)(C)[NH2+]Cc1cn[nH]n1 41050764 166365677 /nfs/dbraw/zinc/36/56/77/166365677.db2.gz VOVRWGSILIBZHP-UHFFFAOYSA-N 1 2 154.217 0.693 50 0 ACAALO CC(C)(C)OC(=O)N1C[C@@H]2[NH2+][C@@H]2C1 76628761 166369081 /nfs/dbraw/zinc/36/90/81/166369081.db2.gz NESJIKNHKZMHND-KNVOCYPGSA-N 1 2 184.239 0.578 50 0 in-vitro ACAALO CC(C)(C)OC(=O)[C@H]1C[C@@H](O)C[NH2+]1 37729893 166370054 /nfs/dbraw/zinc/37/00/54/166370054.db2.gz VSLZXCDAPVPGOX-RNFRBKRXSA-N 1 2 187.239 0.051 50 0 ACAALO CC(C)(C)OC(=O)[C@@H]1C[C@H](O)C[NH2+]1 37729890 166370566 /nfs/dbraw/zinc/37/05/66/166370566.db2.gz VSLZXCDAPVPGOX-BQBZGAKWSA-N 1 2 187.239 0.051 50 0 ACAALO CC(C)n1c[nH+]cc1CO 12383160 166654055 /nfs/dbraw/zinc/65/40/55/166654055.db2.gz ONPSVGKOIVAXHJ-UHFFFAOYSA-N 1 2 140.186 0.956 50 0 in-vitro ACAALO CCC[NH2+]CC(=O)OC 97550217 166984708 /nfs/dbraw/zinc/98/47/08/166984708.db2.gz QBMDDFSROMFCGA-UHFFFAOYSA-N 1 2 131.175 0.159 50 0 in-vitro ACAALO CCC[NH2+][C@H](C)C(=O)OCC 37459326 167001360 /nfs/dbraw/zinc/00/13/60/167001360.db2.gz CYMZOMZDCGFPGW-SSDOTTSWSA-N 1 2 159.229 0.938 50 0 ACAALO CCC[NH2+][C@H](COC)C(=O)OCC 45507060 167001854 /nfs/dbraw/zinc/00/18/54/167001854.db2.gz OCHUJOSLOAGGTL-MRVPVSSYSA-N 1 2 189.255 0.564 50 0 ACAALO CCCc1nc(C[NH2+]C)no1 19090766 167110197 /nfs/dbraw/zinc/11/01/97/167110197.db2.gz GRRUHWZEIFONDQ-UHFFFAOYSA-N 1 2 155.201 0.742 50 0 in-vitro ACAALO CCCc1n[nH]c([C@@H]2C[NH2+]CCO2)n1 43705456 167112201 /nfs/dbraw/zinc/11/22/01/167112201.db2.gz DXQSILJDFCMEOL-ZETCQYMHSA-N 1 2 196.254 0.418 50 0 in-vitro ACAALO CCCc1nc([C@@H]2C[NH2+]CCO2)n[nH]1 43705456 167112203 /nfs/dbraw/zinc/11/22/03/167112203.db2.gz DXQSILJDFCMEOL-ZETCQYMHSA-N 1 2 196.254 0.418 50 0 in-vitro ACAALO CCCc1n[nH]c([C@H]2C[NH2+]CCO2)n1 43705457 167113236 /nfs/dbraw/zinc/11/32/36/167113236.db2.gz DXQSILJDFCMEOL-SSDOTTSWSA-N 1 2 196.254 0.418 50 0 in-vitro ACAALO CCCc1nc([C@H]2C[NH2+]CCO2)n[nH]1 43705457 167113237 /nfs/dbraw/zinc/11/32/37/167113237.db2.gz DXQSILJDFCMEOL-SSDOTTSWSA-N 1 2 196.254 0.418 50 0 in-vitro ACAALO CCCn1c[nH+]cc1CO 39078692 167120724 /nfs/dbraw/zinc/12/07/24/167120724.db2.gz ZGRDBHVXJTYPTL-UHFFFAOYSA-N 1 2 140.186 0.785 50 0 ACAALO CC[N@@H+]1CCCC(=O)C1 388196 167201799 /nfs/dbraw/zinc/20/17/99/167201799.db2.gz UDMMJJYIAHHNQA-UHFFFAOYSA-N 1 2 127.187 0.671 50 0 in-vitro ACAALO CC[N@H+]1CCCC(=O)C1 388196 167201801 /nfs/dbraw/zinc/20/18/01/167201801.db2.gz UDMMJJYIAHHNQA-UHFFFAOYSA-N 1 2 127.187 0.671 50 0 in-vitro ACAALO CC[N@@H+]1CC[C@@H]1C(=O)OC 32228213 167216601 /nfs/dbraw/zinc/21/66/01/167216601.db2.gz UKWMJJIJEFFCJP-ZCFIWIBFSA-N 1 2 143.186 0.254 50 0 ACAALO CC[N@H+]1CC[C@@H]1C(=O)OC 32228213 167216604 /nfs/dbraw/zinc/21/66/04/167216604.db2.gz UKWMJJIJEFFCJP-ZCFIWIBFSA-N 1 2 143.186 0.254 50 0 ACAALO CCN1CNC(SC)=[NH+]C1 4545122 167224503 /nfs/dbraw/zinc/22/45/03/167224503.db2.gz CFMRGIFJEUBJQL-UHFFFAOYSA-N 1 2 159.258 0.546 50 0 in-vitro ACAALO CC[N@@H+]1CC[C@H]1C(=O)OC 32228215 167224535 /nfs/dbraw/zinc/22/45/35/167224535.db2.gz UKWMJJIJEFFCJP-LURJTMIESA-N 1 2 143.186 0.254 50 0 ACAALO CC[N@H+]1CC[C@H]1C(=O)OC 32228215 167224537 /nfs/dbraw/zinc/22/45/37/167224537.db2.gz UKWMJJIJEFFCJP-LURJTMIESA-N 1 2 143.186 0.254 50 0 ACAALO CCNC(=O)Cn1cc[nH+]c1 41391547 167241273 /nfs/dbraw/zinc/24/12/73/167241273.db2.gz FOAGYUIZFKJABZ-UHFFFAOYSA-N 1 2 153.185 0.019 50 0 in-vitro ACAALO CC[NH2+]C(C)(C)C(=O)OC 95619264 167254890 /nfs/dbraw/zinc/25/48/90/167254890.db2.gz ACISHZXZCPQMOS-UHFFFAOYSA-N 1 2 145.202 0.548 50 0 ACAALO CC[NH2+]CC(=O)OC(C)(C)C 34569055 167258602 /nfs/dbraw/zinc/25/86/02/167258602.db2.gz WRMGKVKXBGFCTJ-UHFFFAOYSA-N 1 2 159.229 0.938 50 0 in-vitro ACAALO CC[NH2+]CC(=O)OCC 20033079 167258793 /nfs/dbraw/zinc/25/87/93/167258793.db2.gz NRMPJIHWGVBZBB-UHFFFAOYSA-N 1 2 131.175 0.159 50 0 in-vitro ACAALO CC[NH2+]CCNC(=O)C(F)(F)F 62810286 167265761 /nfs/dbraw/zinc/26/57/61/167265761.db2.gz SNHHYXGDXGMSFU-UHFFFAOYSA-N 1 2 184.161 0.274 50 0 ACAALO CC[NH2+]Cc1noc(C)n1 19089793 167276815 /nfs/dbraw/zinc/27/68/15/167276815.db2.gz DZHVDMGWCAAKHK-UHFFFAOYSA-N 1 2 141.174 0.488 50 0 in-vitro ACAALO CC[NH2+][C@@H](C)C(=O)OC 89221211 167280682 /nfs/dbraw/zinc/28/06/82/167280682.db2.gz PDWIKEWZWZGBKT-YFKPBYRVSA-N 1 2 131.175 0.157 50 0 in-vitro ACAALO CCN[NH2+]CC 19168139 167282269 /nfs/dbraw/zinc/28/22/69/167282269.db2.gz YCBOYOYVDOUXLH-UHFFFAOYSA-N 1 2 88.154 0.120 50 0 in-vitro ACAALO CC[NH2+][C@@H](CC)C(=O)OC 37447004 167282801 /nfs/dbraw/zinc/28/28/01/167282801.db2.gz BBVDEHZNODTJDM-LURJTMIESA-N 1 2 145.202 0.548 50 0 ACAALO CC[NH2+][C@H](C)C(=O)OC 42223212 167297024 /nfs/dbraw/zinc/29/70/24/167297024.db2.gz PDWIKEWZWZGBKT-RXMQYKEDSA-N 1 2 131.175 0.157 50 0 ACAALO CC[NH2+][C@H](CC)C(=O)OC 37447005 167298583 /nfs/dbraw/zinc/29/85/83/167298583.db2.gz BBVDEHZNODTJDM-ZCFIWIBFSA-N 1 2 145.202 0.548 50 0 ACAALO CCNc1[nH+]cnc2c1cnn2C 1576824 167314594 /nfs/dbraw/zinc/31/45/94/167314594.db2.gz USRVGNHEIXGHPP-UHFFFAOYSA-N 1 2 177.211 0.795 50 0 ACAALO CCOC(=[NH2+])[C@H](C)O 39068031 167317859 /nfs/dbraw/zinc/31/78/59/167317859.db2.gz YYXHWFLUIMPBFT-BYPYZUCNSA-N 1 2 117.148 0.381 50 0 ACAALO CCOC(=[NH2+])COC 39302468 167318002 /nfs/dbraw/zinc/31/80/02/167318002.db2.gz BBPOSHQFMBVAMI-UHFFFAOYSA-N 1 2 117.148 0.647 50 0 in-vitro ACAALO CCOC(=[NH2+])[C@@H](C)O 39068030 167318333 /nfs/dbraw/zinc/31/83/33/167318333.db2.gz YYXHWFLUIMPBFT-SCSAIBSYSA-N 1 2 117.148 0.381 50 0 ACAALO CCOC(=O)C=Cc1c[nH]c[nH+]1 5114794 167321373 /nfs/dbraw/zinc/32/13/73/167321373.db2.gz HPMLGOFBKNGJAM-ONEGZZNKSA-N 1 2 166.180 0.986 50 0 ACAALO CCOC(=O)C(F)(F)C[NH2+]C 90505791 167323919 /nfs/dbraw/zinc/32/39/19/167323919.db2.gz QQGZAZXFFVPRKU-UHFFFAOYSA-N 1 2 167.155 0.404 50 0 ACAALO CCOC(=O)C(F)(F)C[NH3+] 66348536 167325043 /nfs/dbraw/zinc/32/50/43/167325043.db2.gz QMBGDVNODKCBRZ-UHFFFAOYSA-N 1 2 153.128 0.144 50 0 in-vitro ACAALO CCOC(=O)C(C)(C)[NH2+]C 37458576 167325164 /nfs/dbraw/zinc/32/51/64/167325164.db2.gz SKMOVBQSXGOGOM-UHFFFAOYSA-N 1 2 145.202 0.548 50 0 in-vitro ACAALO CCOC(=O)CC(=O)C[NH+]1CCCC1 23583873 167327716 /nfs/dbraw/zinc/32/77/16/167327716.db2.gz SEGPWFISHQBGQP-UHFFFAOYSA-N 1 2 199.250 0.605 50 0 ACAALO CCOC(=O)C1=C(O)CC[N@H+](C)C1 19884024 167327765 /nfs/dbraw/zinc/32/77/65/167327765.db2.gz XGCYCBYLTOCAQB-UHFFFAOYSA-N 1 2 185.223 0.697 50 0 ACAALO CCOC(=O)C1=C(O)CC[N@@H+](C)C1 19884024 167327769 /nfs/dbraw/zinc/32/77/69/167327769.db2.gz XGCYCBYLTOCAQB-UHFFFAOYSA-N 1 2 185.223 0.697 50 0 ACAALO CCOC(=O)CC[NH+]1CCC(=O)CC1 41635257 167329830 /nfs/dbraw/zinc/32/98/30/167329830.db2.gz KYBGYVYGAHECAE-UHFFFAOYSA-N 1 2 199.250 0.605 50 0 in-vitro ACAALO CCOC(=O)CC[NH+]1CCOCC1 19809764 167331404 /nfs/dbraw/zinc/33/14/04/167331404.db2.gz WRBIQTVRBWJCQT-UHFFFAOYSA-N 1 2 187.239 0.272 50 0 in-vitro ACAALO CCOC(=O)C[N@@H+]1CCC[C@H](O)C1 42222633 167331875 /nfs/dbraw/zinc/33/18/75/167331875.db2.gz UFPOXIDCAFAGCW-QMMMGPOBSA-N 1 2 187.239 0.006 50 0 in-vitro ACAALO CCOC(=O)C[N@H+]1CCC[C@H](O)C1 42222633 167331877 /nfs/dbraw/zinc/33/18/77/167331877.db2.gz UFPOXIDCAFAGCW-QMMMGPOBSA-N 1 2 187.239 0.006 50 0 in-vitro ACAALO CCOC(=O)C[NH2+]C(C)(C)C 2561328 167331897 /nfs/dbraw/zinc/33/18/97/167331897.db2.gz ASVKBSWWRBCOBX-UHFFFAOYSA-N 1 2 159.229 0.938 50 0 in-vitro ACAALO CCOC(=O)C[NH2+]C1CC1 20033074 167332331 /nfs/dbraw/zinc/33/23/31/167332331.db2.gz VOZPZBSGYPGXEE-UHFFFAOYSA-N 1 2 143.186 0.302 50 0 in-vitro ACAALO CCOC(=O)C[NH+]1CCC(O)CC1 90225616 167332574 /nfs/dbraw/zinc/33/25/74/167332574.db2.gz UDPXIIWXAUGKLP-UHFFFAOYSA-N 1 2 187.239 0.006 50 0 ACAALO CCOC(=O)CCn1cc[nH+]c1 35605583 167332900 /nfs/dbraw/zinc/33/29/00/167332900.db2.gz KKKUPBGJXHDOFE-UHFFFAOYSA-N 1 2 168.196 0.836 50 0 ACAALO CCOC(=O)CCc1[nH]cc[nH+]1 91692554 167332952 /nfs/dbraw/zinc/33/29/52/167332952.db2.gz KQIXNQRMDCPWIH-UHFFFAOYSA-N 1 2 168.196 0.905 50 0 in-vitro ACAALO CCOC(=O)C[NH+]1CCSCC1 54957269 167332989 /nfs/dbraw/zinc/33/29/89/167332989.db2.gz OIOSZBXAWCXWPL-UHFFFAOYSA-N 1 2 189.280 0.598 50 0 in-vitro ACAALO CCOC(=O)C[N@H+](C)CCOC 39321039 167333021 /nfs/dbraw/zinc/33/30/21/167333021.db2.gz LWNIBZYEXSCBHP-UHFFFAOYSA-N 1 2 175.228 0.128 50 0 ACAALO CCOC(=O)C[N@@H+](C)CCOC 39321039 167333022 /nfs/dbraw/zinc/33/30/22/167333022.db2.gz LWNIBZYEXSCBHP-UHFFFAOYSA-N 1 2 175.228 0.128 50 0 ACAALO CCOC(=O)C[NH2+]C(C)C 1605229 167333234 /nfs/dbraw/zinc/33/32/34/167333234.db2.gz ROGQHXXFNVNMSC-UHFFFAOYSA-N 1 2 145.202 0.548 50 0 in-vitro ACAALO CCOC(=O)C[N@@H+]1CCC[C@@H](O)C1 42222634 167333676 /nfs/dbraw/zinc/33/36/76/167333676.db2.gz UFPOXIDCAFAGCW-MRVPVSSYSA-N 1 2 187.239 0.006 50 0 in-vitro ACAALO CCOC(=O)C[N@H+]1CCC[C@@H](O)C1 42222634 167333681 /nfs/dbraw/zinc/33/36/81/167333681.db2.gz UFPOXIDCAFAGCW-MRVPVSSYSA-N 1 2 187.239 0.006 50 0 in-vitro ACAALO CCOC(=O)C[NH2+]C1CCC1 39057964 167333900 /nfs/dbraw/zinc/33/39/00/167333900.db2.gz FIOLOFIECHQMLW-UHFFFAOYSA-N 1 2 157.213 0.692 50 0 in-vitro ACAALO CCOC(=O)C[NH+](C)C 388610 167333956 /nfs/dbraw/zinc/33/39/56/167333956.db2.gz BGCNBOFPABQGNG-UHFFFAOYSA-N 1 2 131.175 0.111 50 0 in-vitro ACAALO CCOC(=O)C[NH2+]CC1CC1 20037682 167333970 /nfs/dbraw/zinc/33/39/70/167333970.db2.gz BFFAICONXNLADT-UHFFFAOYSA-N 1 2 157.213 0.549 50 0 in-vitro ACAALO CCOC(=O)C[NH2+]C[C@@H]1CCCO1 20055721 167335902 /nfs/dbraw/zinc/33/59/02/167335902.db2.gz OHJSXMVSFDTZAT-QMMMGPOBSA-N 1 2 187.239 0.318 50 0 in-vitro ACAALO CCOC(=O)C[NH2+]C[C@H]1CCCO1 20055722 167336085 /nfs/dbraw/zinc/33/60/85/167336085.db2.gz OHJSXMVSFDTZAT-MRVPVSSYSA-N 1 2 187.239 0.318 50 0 in-vitro ACAALO CCOC(=O)Cn1cc[nH+]c1 14516311 167338260 /nfs/dbraw/zinc/33/82/60/167338260.db2.gz OITZNDMCFHYWLX-UHFFFAOYSA-N 1 2 154.169 0.446 50 0 in-vitro ACAALO CCOC(=O)Cc1[nH+]ccn1C 36379609 167338302 /nfs/dbraw/zinc/33/83/02/167338302.db2.gz GFEYMTNOXNVIQO-UHFFFAOYSA-N 1 2 168.196 0.526 50 0 in-vitro ACAALO CCOC(=O)Cn1c[nH+]c(C)c1 1672242 167338579 /nfs/dbraw/zinc/33/85/79/167338579.db2.gz PDRSVDAPBJIQNT-UHFFFAOYSA-N 1 2 168.196 0.755 50 0 in-vitro ACAALO CCOC(=O)[C@@H](C)[NH2+]C1CC1 37459539 167348175 /nfs/dbraw/zinc/34/81/75/167348175.db2.gz HULIOAYHEJWNGC-ZCFIWIBFSA-N 1 2 157.213 0.690 50 0 ACAALO CCOC(=O)[C@@H](C)[NH2+]C 13309781 167348312 /nfs/dbraw/zinc/34/83/12/167348312.db2.gz KHRLPZJTPHCMSQ-RXMQYKEDSA-N 1 2 131.175 0.157 50 0 in-vitro ACAALO CCOC(=O)[C@@H](CC)[NH2+]C 37458914 167349651 /nfs/dbraw/zinc/34/96/51/167349651.db2.gz ASWJEYHEBZLUCL-ZCFIWIBFSA-N 1 2 145.202 0.548 50 0 biogenic,in-vitro ACAALO CCOC(=O)[C@@H]([NH3+])c1cccnc1 34414604 167350850 /nfs/dbraw/zinc/35/08/50/167350850.db2.gz KLTZBIMNQOQJMW-QMMMGPOBSA-N 1 2 180.207 0.645 50 0 ACAALO CCOC(=O)[C@@H]([NH3+])c1cccc(O)c1 34268709 167351098 /nfs/dbraw/zinc/35/10/98/167351098.db2.gz UROAXDAUPFMYOQ-VIFPVBQESA-N 1 2 195.218 0.955 50 0 in-vitro ACAALO CCOC(=O)[C@@H]1CCCN([NH3+])C1 95496175 167351791 /nfs/dbraw/zinc/35/17/91/167351791.db2.gz JMOARFHFBWNPLA-SSDOTTSWSA-N 1 2 172.228 0.135 50 0 in-vitro ACAALO CCOC(=O)[C@@H]1CCCC[NH2+]1 54009856 167352424 /nfs/dbraw/zinc/35/24/24/167352424.db2.gz SZIKRGHFZTYTIT-ZETCQYMHSA-N 1 2 157.213 0.692 50 0 in-vitro ACAALO CCOC(=O)[C@@H]([NH3+])c1ccncc1 34868678 167352696 /nfs/dbraw/zinc/35/26/96/167352696.db2.gz ZWPIUVHTVXWJRD-QMMMGPOBSA-N 1 2 180.207 0.645 50 0 in-vitro ACAALO CCOC(=O)[C@@H]1C[C@@H](C)CC[NH2+]1 2506696 167353303 /nfs/dbraw/zinc/35/33/03/167353303.db2.gz GHBNOCBWSUHAAA-YUMQZZPRSA-N 1 2 171.240 0.938 50 0 in-vitro ACAALO CCOC(=O)[C@@H]1C[NH2+]CC1(F)F 57219084 167353376 /nfs/dbraw/zinc/35/33/76/167353376.db2.gz HHLNOTLVLWIQHE-YFKPBYRVSA-N 1 2 179.166 0.404 50 0 ACAALO CCOC(=O)C1=C(O)CC[N@H+](C)C1 19938813 167353819 /nfs/dbraw/zinc/35/38/19/167353819.db2.gz XZTPUNHHNWXMLJ-SSDOTTSWSA-N 1 2 185.223 0.070 50 0 in-vitro ACAALO CCOC(=O)C1=C(O)CC[N@@H+](C)C1 19938813 167353820 /nfs/dbraw/zinc/35/38/20/167353820.db2.gz XZTPUNHHNWXMLJ-SSDOTTSWSA-N 1 2 185.223 0.070 50 0 in-vitro ACAALO CCOC(=O)[C@@H]1C[C@H](F)C[NH2+]1 39058233 167354371 /nfs/dbraw/zinc/35/43/71/167354371.db2.gz YRDIYVDGPRPFPX-WDSKDSINSA-N 1 2 161.176 0.250 50 0 ACAALO CCOC(=O)[C@@]12C[C@@H]1CCC[NH2+]2 74942578 167355922 /nfs/dbraw/zinc/35/59/22/167355922.db2.gz QMUOCTUQHPUAAW-IONNQARKSA-N 1 2 169.224 0.692 50 0 ACAALO CCOC(=O)[C@@](C)([NH3+])c1cccnc1 33371184 167357159 /nfs/dbraw/zinc/35/71/59/167357159.db2.gz VXUSIJZBPLYMLQ-JTQLQIEISA-N 1 2 194.234 0.819 50 0 ACAALO CCOC(=O)[C@H]([NH3+])c1cccc(O)c1 34268708 167358989 /nfs/dbraw/zinc/35/89/89/167358989.db2.gz UROAXDAUPFMYOQ-SECBINFHSA-N 1 2 195.218 0.955 50 0 in-vitro ACAALO CCOC(=O)[C@H](CC)[NH2+]C 37458913 167359047 /nfs/dbraw/zinc/35/90/47/167359047.db2.gz ASWJEYHEBZLUCL-LURJTMIESA-N 1 2 145.202 0.548 50 0 biogenic,in-vitro ACAALO CCOC(=O)[C@H]([NH3+])c1cccnc1 34414602 167359451 /nfs/dbraw/zinc/35/94/51/167359451.db2.gz KLTZBIMNQOQJMW-MRVPVSSYSA-N 1 2 180.207 0.645 50 0 ACAALO CCOC(=O)[C@H](C)[NH2+]C1CC1 37459540 167359498 /nfs/dbraw/zinc/35/94/98/167359498.db2.gz HULIOAYHEJWNGC-LURJTMIESA-N 1 2 157.213 0.690 50 0 ACAALO CCOC(=O)[C@H](C)[NH2+]C 13309783 167359747 /nfs/dbraw/zinc/35/97/47/167359747.db2.gz KHRLPZJTPHCMSQ-YFKPBYRVSA-N 1 2 131.175 0.157 50 0 in-vitro ACAALO CCOC(=O)[C@H]1CCCC[NH2+]1 54009857 167360581 /nfs/dbraw/zinc/36/05/81/167360581.db2.gz SZIKRGHFZTYTIT-SSDOTTSWSA-N 1 2 157.213 0.692 50 0 in-vitro ACAALO CCOC(=O)[C@H]1CCCN([NH3+])C1 95496176 167361031 /nfs/dbraw/zinc/36/10/31/167361031.db2.gz JMOARFHFBWNPLA-ZETCQYMHSA-N 1 2 172.228 0.135 50 0 in-vitro ACAALO CCOC(=O)[C@H]([NH3+])c1ccncc1 34868677 167361896 /nfs/dbraw/zinc/36/18/96/167361896.db2.gz ZWPIUVHTVXWJRD-MRVPVSSYSA-N 1 2 180.207 0.645 50 0 in-vitro ACAALO CCOC(=O)[C@](C)([NH3+])c1cccnc1 33371185 167363168 /nfs/dbraw/zinc/36/31/68/167363168.db2.gz VXUSIJZBPLYMLQ-SNVBAGLBSA-N 1 2 194.234 0.819 50 0 ACAALO CCOC(=O)C1=C(O)CC[N@H+](C)C1 19938814 167363439 /nfs/dbraw/zinc/36/34/39/167363439.db2.gz XZTPUNHHNWXMLJ-ZETCQYMHSA-N 1 2 185.223 0.070 50 0 in-vitro ACAALO CCOC(=O)C1=C(O)CC[N@@H+](C)C1 19938814 167363441 /nfs/dbraw/zinc/36/34/41/167363441.db2.gz XZTPUNHHNWXMLJ-ZETCQYMHSA-N 1 2 185.223 0.070 50 0 in-vitro ACAALO CCOC(=O)[C@H]1C[NH2+]CC1(F)F 57219085 167364224 /nfs/dbraw/zinc/36/42/24/167364224.db2.gz HHLNOTLVLWIQHE-RXMQYKEDSA-N 1 2 179.166 0.404 50 0 ACAALO CCOC(=O)[C@H]1C[C@H](F)C[NH2+]1 166099275 167364505 /nfs/dbraw/zinc/36/45/05/167364505.db2.gz YRDIYVDGPRPFPX-NTSWFWBYSA-N 1 2 161.176 0.250 50 0 ACAALO CCOC(=O)[C@H]1C[C@H](C)CC[NH2+]1 21986451 167364828 /nfs/dbraw/zinc/36/48/28/167364828.db2.gz GHBNOCBWSUHAAA-HTQZYQBOSA-N 1 2 171.240 0.938 50 0 in-vitro ACAALO CCOC(=O)c1c[nH]c(N)[nH+]1 19091522 167365349 /nfs/dbraw/zinc/36/53/49/167365349.db2.gz NGJGNTZJCFFZLK-UHFFFAOYSA-N 1 2 155.157 0.169 50 0 in-vitro ACAALO CCOC(=O)[C@]12C[C@H]1CCC[NH2+]2 74942580 167365361 /nfs/dbraw/zinc/36/53/61/167365361.db2.gz QMUOCTUQHPUAAW-APPZFPTMSA-N 1 2 169.224 0.692 50 0 ACAALO CCOC(=O)c1c(N)nc(C)[nH+]c1C 193423 167365506 /nfs/dbraw/zinc/36/55/06/167365506.db2.gz KIFPRLPWMASBMO-UHFFFAOYSA-N 1 2 195.222 0.852 50 0 ACAALO CCOC(=O)c1c(N)nc(N)[nH+]c1C 187209 167366895 /nfs/dbraw/zinc/36/68/95/167366895.db2.gz ZKAWTDCHGFVDEM-UHFFFAOYSA-N 1 2 196.210 0.126 50 0 ACAALO CCOC(=O)c1cc2[nH+]ccn2cn1 98095506 167369290 /nfs/dbraw/zinc/36/92/90/167369290.db2.gz SQIRHHKBVBGKOC-UHFFFAOYSA-N 1 2 191.190 0.906 50 0 in-vitro ACAALO CCOC(=O)c1cc(N)cc[nH+]1 39058498 167370269 /nfs/dbraw/zinc/37/02/69/167370269.db2.gz JEGLDMPBDKDOQM-UHFFFAOYSA-N 1 2 166.180 0.841 50 0 in-vitro ACAALO CCOC(=O)c1c[nH+]c(N)n1C 22000747 167373674 /nfs/dbraw/zinc/37/36/74/167373674.db2.gz CXSLXRSUUJLZBT-UHFFFAOYSA-N 1 2 169.184 0.179 50 0 in-vitro ACAALO CCOC(=O)c1cnn2c1C[NH2+]CC2 95760850 167373722 /nfs/dbraw/zinc/37/37/22/167373722.db2.gz RIUPNKYMDYNFNJ-UHFFFAOYSA-N 1 2 195.222 0.163 50 0 ACAALO CCOC(=O)c1c[nH+]c(NN)nc1C 71261623 167374181 /nfs/dbraw/zinc/37/41/81/167374181.db2.gz VBRMUJGUHAMQNU-UHFFFAOYSA-N 1 2 196.210 0.247 50 0 in-vitro ACAALO CCOC(=O)c1cnc(NN)[nH+]c1C 71261623 167374185 /nfs/dbraw/zinc/37/41/85/167374185.db2.gz VBRMUJGUHAMQNU-UHFFFAOYSA-N 1 2 196.210 0.247 50 0 in-vitro ACAALO CCOC(=O)c1[nH+]c(C)n(C)c1N 44589912 167375928 /nfs/dbraw/zinc/37/59/28/167375928.db2.gz XZWYTSIHYNHIIB-UHFFFAOYSA-N 1 2 183.211 0.487 50 0 ACAALO CCOCc1[nH]cc[nH+]1 34440900 167399003 /nfs/dbraw/zinc/39/90/03/167399003.db2.gz XFLFAULFAINCDT-UHFFFAOYSA-N 1 2 126.159 0.946 50 0 ACAALO CCc1[nH]c(CO)c(C)[nH+]1 34087371 167762844 /nfs/dbraw/zinc/76/28/44/167762844.db2.gz NRCVBBCKYNCMEV-UHFFFAOYSA-N 1 2 140.186 0.773 50 0 ACAALO CN(C)CC[NH2+]C1CC1 19399616 167837025 /nfs/dbraw/zinc/83/70/25/167837025.db2.gz WAYJGHFAFCXVFP-UHFFFAOYSA-N 1 2 128.219 0.300 50 0 in-vitro ACAALO C[NH+](C)Cc1cc(C=O)no1 16943614 167846543 /nfs/dbraw/zinc/84/65/43/167846543.db2.gz XAIIKHPABHSAAX-UHFFFAOYSA-N 1 2 154.169 0.549 50 0 ACAALO C[NH+](C)[C@H](C(N)=O)c1ccsc1 72427541 167852438 /nfs/dbraw/zinc/85/24/38/167852438.db2.gz ZAVHNCRIONKXKG-ZETCQYMHSA-N 1 2 184.264 0.836 50 0 ACAALO C[NH+]1CCN(C(=O)c2ccoc2)CC1 13466576 167913256 /nfs/dbraw/zinc/91/32/56/167913256.db2.gz HYJIHBIABIXMIK-UHFFFAOYSA-N 1 2 194.234 0.667 50 0 ACAALO C[NH2+]Cc1nc(=O)c2sccc2[nH]1 35604901 168023324 /nfs/dbraw/zinc/02/33/24/168023324.db2.gz VAKLVFWIPXBEGM-UHFFFAOYSA-N 1 2 195.247 0.704 50 0 in-vitro ACAALO C[NH2+]Cc1noc(CC(C)C)n1 19090779 168025499 /nfs/dbraw/zinc/02/54/99/168025499.db2.gz HZQMAIHKWDUFCG-UHFFFAOYSA-N 1 2 169.228 0.988 50 0 ACAALO C[NH2+]Cc1noc(C(C)C)n1 19089869 168025955 /nfs/dbraw/zinc/02/59/55/168025955.db2.gz VQKNAAAIDMNTME-UHFFFAOYSA-N 1 2 155.201 0.912 50 0 in-vitro ACAALO C[NH2+]Cc1noc(C2CC2)n1 19090183 168025960 /nfs/dbraw/zinc/02/59/60/168025960.db2.gz ICDWOXKTCNBLBQ-UHFFFAOYSA-N 1 2 153.185 0.666 50 0 in-vitro ACAALO C[NH2+]Cc1noc(C)n1 21953452 168026564 /nfs/dbraw/zinc/02/65/64/168026564.db2.gz FJWWBBDDWORPFD-UHFFFAOYSA-N 1 2 127.147 0.097 50 0 in-vitro ACAALO C[NH2+][C@@H](C)C(=O)OC(C)(C)C 34455301 168029492 /nfs/dbraw/zinc/02/94/92/168029492.db2.gz XDNKVSNTIKZEMC-LURJTMIESA-N 1 2 159.229 0.936 50 0 in-vitro ACAALO C[NH2+][C@@H](C)C(=O)OC(C)C 54070842 168029660 /nfs/dbraw/zinc/02/96/60/168029660.db2.gz AHZBIPPXGFSEJH-LURJTMIESA-N 1 2 145.202 0.546 50 0 in-vitro ACAALO C[NH2+][C@@H](CCSC)C(=O)OC 37395160 168036055 /nfs/dbraw/zinc/03/60/55/168036055.db2.gz CBAKLEVLBHBVOC-LURJTMIESA-N 1 2 177.269 0.501 50 0 ACAALO C[NH2+][C@@H](COC(C)C)C(=O)OC 45502392 168036487 /nfs/dbraw/zinc/03/64/87/168036487.db2.gz XJHFOYPAUDPCTO-ZETCQYMHSA-N 1 2 175.228 0.172 50 0 biogenic ACAALO C[NH2+][C@@H](CC(C)C)C(=O)OC 32161195 168037226 /nfs/dbraw/zinc/03/72/26/168037226.db2.gz NYXMJFGTJZTHPT-ZETCQYMHSA-N 1 2 159.229 0.794 50 0 in-vitro ACAALO C[NH2+][C@@H](COC1CCC1)C(=O)OC 50521561 168037651 /nfs/dbraw/zinc/03/76/51/168037651.db2.gz VUJOCLKIQUEXRN-QMMMGPOBSA-N 1 2 187.239 0.317 50 0 biogenic ACAALO C[NH2+][C@@H](Cc1ccccc1)C(=O)OC 2575110 168038355 /nfs/dbraw/zinc/03/83/55/168038355.db2.gz VJXKYPIBDBDIJL-JTQLQIEISA-N 1 2 193.246 0.990 50 0 in-vitro ACAALO C[NH2+][C@@H]1CC(C)(C)OC1=O 239636978 168039315 /nfs/dbraw/zinc/03/93/15/168039315.db2.gz BHWZPGMGBWGJHU-RXMQYKEDSA-N 1 2 143.186 0.300 50 0 in-vitro ACAALO C[NH2+][C@@H]1C(=O)Nc2ccccc2C1=O 4506088 168039679 /nfs/dbraw/zinc/03/96/79/168039679.db2.gz VMJJYFFCWNISEX-QMMMGPOBSA-N 1 2 190.202 0.409 50 0 ACAALO C[NH2+][C@@H]1OC2(CCOCC2)CS1 20589600 168042830 /nfs/dbraw/zinc/04/28/30/168042830.db2.gz SNXCQLJJXSZIQW-SSDOTTSWSA-N 1 2 189.280 0.802 50 0 ACAALO C[NH2+][C@H](C)C(=O)OC(C)(C)C 39058123 168048413 /nfs/dbraw/zinc/04/84/13/168048413.db2.gz XDNKVSNTIKZEMC-ZCFIWIBFSA-N 1 2 159.229 0.936 50 0 in-vitro ACAALO C[NH2+][C@H](C)C(=O)OC(C)C 54070840 168049140 /nfs/dbraw/zinc/04/91/40/168049140.db2.gz AHZBIPPXGFSEJH-ZCFIWIBFSA-N 1 2 145.202 0.546 50 0 in-vitro ACAALO C[NH2+][C@H](Cc1ccccc1)C(=O)OC 2540565 168053212 /nfs/dbraw/zinc/05/32/12/168053212.db2.gz VJXKYPIBDBDIJL-SNVBAGLBSA-N 1 2 193.246 0.990 50 0 in-vitro ACAALO C[NH2+][C@H](COC1CCC1)C(=O)OC 50521562 168053365 /nfs/dbraw/zinc/05/33/65/168053365.db2.gz VUJOCLKIQUEXRN-MRVPVSSYSA-N 1 2 187.239 0.317 50 0 biogenic ACAALO C[NH2+][C@H](COC(C)C)C(=O)OC 45502393 168053626 /nfs/dbraw/zinc/05/36/26/168053626.db2.gz XJHFOYPAUDPCTO-SSDOTTSWSA-N 1 2 175.228 0.172 50 0 biogenic ACAALO C[NH2+][C@H](CCSC)C(=O)OC 37395161 168054550 /nfs/dbraw/zinc/05/45/50/168054550.db2.gz CBAKLEVLBHBVOC-ZCFIWIBFSA-N 1 2 177.269 0.501 50 0 ACAALO C[NH2+][C@H]1C(=O)Nc2ccccc2C1=O 102071979 168054936 /nfs/dbraw/zinc/05/49/36/168054936.db2.gz VMJJYFFCWNISEX-MRVPVSSYSA-N 1 2 190.202 0.409 50 0 ACAALO C[NH2+][C@H]1CC(C)(C)OC1=O 239636979 168055180 /nfs/dbraw/zinc/05/51/80/168055180.db2.gz BHWZPGMGBWGJHU-YFKPBYRVSA-N 1 2 143.186 0.300 50 0 in-vitro ACAALO C[NH2+][C@H]1OC2(CCOCC2)CS1 20589603 168059961 /nfs/dbraw/zinc/05/99/61/168059961.db2.gz SNXCQLJJXSZIQW-ZETCQYMHSA-N 1 2 189.280 0.802 50 0 ACAALO CNc1cc[nH+]c(C)n1 34189213 168069255 /nfs/dbraw/zinc/06/92/55/168069255.db2.gz QNTYSDDFYFIVME-UHFFFAOYSA-N 1 2 123.159 0.827 50 0 in-vitro ACAALO CNc1cc[nH+]nc1 113080269 168069289 /nfs/dbraw/zinc/06/92/89/168069289.db2.gz IYYGTADJURIVJO-UHFFFAOYSA-N 1 2 109.132 0.518 50 0 ACAALO CNc1[nH+]cccc1CO 4228120 168072098 /nfs/dbraw/zinc/07/20/98/168072098.db2.gz VYPMWCUNCNMNOM-UHFFFAOYSA-N 1 2 138.170 0.616 50 0 in-vitro ACAALO CNc1[nH+]cnc2c1cnn2C 1576823 168073786 /nfs/dbraw/zinc/07/37/86/168073786.db2.gz KOTSAGHCUMHESG-UHFFFAOYSA-N 1 2 163.184 0.405 50 0 ACAALO COC(=O)/C=C/c1[nH]cc[nH+]1 34478740 168078635 /nfs/dbraw/zinc/07/86/35/168078635.db2.gz RAZUTRCEYZQRTK-NSCUHMNNSA-N 1 2 152.153 0.596 50 0 ACAALO COC(=O)/C=C/c1c[nH+]cn1C 84817827 168078720 /nfs/dbraw/zinc/07/87/20/168078720.db2.gz FKJVYIOTRBELHH-ONEGZZNKSA-N 1 2 166.180 0.606 50 0 ACAALO COC(=O)C=Cc1c[nH]c(C)[nH+]1 96675805 168078902 /nfs/dbraw/zinc/07/89/02/168078902.db2.gz TZRKAWFSXBVBRY-ONEGZZNKSA-N 1 2 166.180 0.904 50 0 ACAALO COC(=O)/C=C/c1ccc[nH+]c1N 39961297 168078929 /nfs/dbraw/zinc/07/89/29/168078929.db2.gz UPFAVCSTPFQWCW-SNAWJCMRSA-N 1 2 178.191 0.850 50 0 in-vitro ACAALO COC(=O)C=Cc1c[nH]c[nH+]1 12468718 168079241 /nfs/dbraw/zinc/07/92/41/168079241.db2.gz ZXKOENSQFURTSZ-NSCUHMNNSA-N 1 2 152.153 0.596 50 0 in-vitro ACAALO COC(=O)C12CC(CC[NH2+]1)C2 95743126 168081425 /nfs/dbraw/zinc/08/14/25/168081425.db2.gz VABRIJQPJBDMNS-UHFFFAOYSA-N 1 2 155.197 0.302 50 0 ACAALO COC(=O)C1([NH2+]C2CC2)CCC1 52140277 168082735 /nfs/dbraw/zinc/08/27/35/168082735.db2.gz BZDLOGHVQNVFDN-UHFFFAOYSA-N 1 2 169.224 0.834 50 0 ACAALO COC(=O)CCC[NH+]1CCOCC1 22538787 168084702 /nfs/dbraw/zinc/08/47/02/168084702.db2.gz QZYHXBPEHSABEW-UHFFFAOYSA-N 1 2 187.239 0.272 50 0 ACAALO COC(=O)CCC[NH+]1CCC(=O)CC1 37286706 168085661 /nfs/dbraw/zinc/08/56/61/168085661.db2.gz DSSOBYZLFQUGCR-UHFFFAOYSA-N 1 2 199.250 0.605 50 0 in-vitro ACAALO COC(=O)CC[NH+]1CCC(=O)CC1 41635259 168087654 /nfs/dbraw/zinc/08/76/54/168087654.db2.gz MNGFLQSJKOSGGE-UHFFFAOYSA-N 1 2 185.223 0.214 50 0 in-vitro ACAALO COC(=O)CCn1cc[nH+]c1 8377783 168088790 /nfs/dbraw/zinc/08/87/90/168088790.db2.gz XITPCSZYASXMFB-UHFFFAOYSA-N 1 2 154.169 0.446 50 0 ACAALO COC(=O)CCc1ccc(N)[nH+]c1 59861911 168089199 /nfs/dbraw/zinc/08/91/99/168089199.db2.gz BTFGRXXCHIJMRQ-UHFFFAOYSA-N 1 2 180.207 0.769 50 0 ACAALO COC(=O)CCc1c[nH+]c[nH]1 14516325 168090155 /nfs/dbraw/zinc/09/01/55/168090155.db2.gz YFEPBWKUBQUBKL-UHFFFAOYSA-N 1 2 154.169 0.515 50 0 in-vitro ACAALO COC(=O)CCc1c[nH]c[nH+]1 14516325 168090159 /nfs/dbraw/zinc/09/01/59/168090159.db2.gz YFEPBWKUBQUBKL-UHFFFAOYSA-N 1 2 154.169 0.515 50 0 in-vitro ACAALO COC(=O)C[NH2+]C(C)(C)C 159896 168090440 /nfs/dbraw/zinc/09/04/40/168090440.db2.gz CYEJIYSGYKMEHD-UHFFFAOYSA-N 1 2 145.202 0.548 50 0 in-vitro ACAALO COC(=O)C[NH2+]CCc1ccccc1 97125357 168090506 /nfs/dbraw/zinc/09/05/06/168090506.db2.gz FBIPTCVAYJYXEB-UHFFFAOYSA-N 1 2 193.246 0.992 50 0 in-vitro ACAALO COC(=O)C[NH2+]CCn1cccc1 26422784 168091230 /nfs/dbraw/zinc/09/12/30/168091230.db2.gz YJJQCJAIBNFYPZ-UHFFFAOYSA-N 1 2 182.223 0.251 50 0 ACAALO COC(=O)C[NH2+]CC1CC1 20037678 168092172 /nfs/dbraw/zinc/09/21/72/168092172.db2.gz OWQKAHNQKOJDFU-UHFFFAOYSA-N 1 2 143.186 0.159 50 0 in-vitro ACAALO COC(=O)C[NH2+]C(C)C 19885483 168092254 /nfs/dbraw/zinc/09/22/54/168092254.db2.gz JFDSZJZAEPWYJL-UHFFFAOYSA-N 1 2 131.175 0.157 50 0 in-vitro ACAALO COC(=O)Cc1c[nH+]c[nH]1 393479 168098381 /nfs/dbraw/zinc/09/83/81/168098381.db2.gz CURCXTFZSFUUQT-UHFFFAOYSA-N 1 2 140.142 0.125 50 0 in-vitro ACAALO COC(=O)Cc1c[nH]c[nH+]1 393479 168098382 /nfs/dbraw/zinc/09/83/82/168098382.db2.gz CURCXTFZSFUUQT-UHFFFAOYSA-N 1 2 140.142 0.125 50 0 in-vitro ACAALO COC(=O)Cc1[nH]cc[nH+]1 35881845 168098857 /nfs/dbraw/zinc/09/88/57/168098857.db2.gz SXDQVXFVMMLCCV-UHFFFAOYSA-N 1 2 140.142 0.125 50 0 in-vitro ACAALO COC(=O)Cn1cc[nH+]c1 20362220 168098883 /nfs/dbraw/zinc/09/88/83/168098883.db2.gz MENQOXBTQWXPJA-UHFFFAOYSA-N 1 2 140.142 0.056 50 0 in-vitro ACAALO COC(=O)Cc1cccc(N)[nH+]1 96300667 168099043 /nfs/dbraw/zinc/09/90/43/168099043.db2.gz KRADSNMMTKSJQC-UHFFFAOYSA-N 1 2 166.180 0.379 50 0 in-vitro ACAALO COC(=O)NCCCn1cc[nH+]c1 5386622 168101861 /nfs/dbraw/zinc/10/18/61/168101861.db2.gz QLLQQEWGVKGGJU-UHFFFAOYSA-N 1 2 183.211 0.629 50 0 ACAALO COC(=O)[C@@H](C)[NH+]1CCSCC1 96319909 168105054 /nfs/dbraw/zinc/10/50/54/168105054.db2.gz YUXNSHLRTABVBP-SSDOTTSWSA-N 1 2 189.280 0.597 50 0 in-vitro ACAALO COC(=O)[C@@H](C)[NH2+]C1CC1 37459479 168106206 /nfs/dbraw/zinc/10/62/06/168106206.db2.gz HAOGZMWLQGAHRX-RXMQYKEDSA-N 1 2 143.186 0.300 50 0 in-vitro ACAALO COC(=O)[C@@H]([NH3+])c1ccccc1F 37459807 168106743 /nfs/dbraw/zinc/10/67/43/168106743.db2.gz NNBTVDCABPEXGX-QMMMGPOBSA-N 1 2 183.182 0.999 50 0 biogenic ACAALO COC(=O)[C@@H]([NH3+])[C@H](C)OC(C)(C)C 25720531 168106772 /nfs/dbraw/zinc/10/67/72/168106772.db2.gz FJJWGZOCZQHVEO-BQBZGAKWSA-N 1 2 189.255 0.690 50 0 ACAALO COC(=O)[C@@H]([NH3+])c1cccc(OC)c1 20058036 168106949 /nfs/dbraw/zinc/10/69/49/168106949.db2.gz KCVSBDOYFPXLAI-VIFPVBQESA-N 1 2 195.218 0.868 50 0 biogenic ACAALO COC(=O)[C@@H]([NH3+])c1cccs1 19943279 168107057 /nfs/dbraw/zinc/10/70/57/168107057.db2.gz NIQYTSNCFFGUMC-LURJTMIESA-N 1 2 171.221 0.921 50 0 in-vitro ACAALO COC(=O)[C@@H]([NH3+])C(C)(C)F 104642896 168107115 /nfs/dbraw/zinc/10/71/15/168107115.db2.gz GWTQQCIBNYVBMO-SCSAIBSYSA-N 1 2 149.165 0.235 50 0 ACAALO COC(=O)[C@@H]([NH3+])c1ccncc1 83963064 168107304 /nfs/dbraw/zinc/10/73/04/168107304.db2.gz MUTQTHFYLLEJCS-ZETCQYMHSA-N 1 2 166.180 0.254 50 0 in-vitro ACAALO COC(=O)[C@@H]([NH3+])c1ccc(O)cc1 21992732 168107373 /nfs/dbraw/zinc/10/73/73/168107373.db2.gz SZBDOFWNZVHVGR-QMMMGPOBSA-N 1 2 181.191 0.565 50 0 in-vitro ACAALO COC(=O)[C@@H]([NH3+])[C@@H](C)OC(C)(C)C 34888245 168107380 /nfs/dbraw/zinc/10/73/80/168107380.db2.gz FJJWGZOCZQHVEO-RQJHMYQMSA-N 1 2 189.255 0.690 50 0 ACAALO COC(=O)[C@@H]([NH3+])c1cccc(F)c1 20247051 168107660 /nfs/dbraw/zinc/10/76/60/168107660.db2.gz JMMKTQJIEJUDPW-QMMMGPOBSA-N 1 2 183.182 0.999 50 0 in-vitro ACAALO COC(=O)[C@@H]([NH3+])c1ccccc1OC 20169293 168107668 /nfs/dbraw/zinc/10/76/68/168107668.db2.gz FXXDFLDNKVTKOK-VIFPVBQESA-N 1 2 195.218 0.868 50 0 biogenic ACAALO COC(=O)[C@@H]([NH3+])c1ccc(F)cc1 20247034 168107757 /nfs/dbraw/zinc/10/77/57/168107757.db2.gz MWURXQVPORPSQD-QMMMGPOBSA-N 1 2 183.182 0.999 50 0 in-vitro ACAALO COC(=O)[C@@H]([NH3+])COC(C)(C)C 21297128 168107814 /nfs/dbraw/zinc/10/78/14/168107814.db2.gz MMJPLCPGTJXFNH-LURJTMIESA-N 1 2 175.228 0.302 50 0 in-vitro ACAALO COC(=O)[C@@H]([NH3+])c1cccnc1 37459797 168107853 /nfs/dbraw/zinc/10/78/53/168107853.db2.gz AHRUJZICYBJXIK-ZETCQYMHSA-N 1 2 166.180 0.254 50 0 biogenic ACAALO COC(=O)[C@@H]([NH3+])c1ccsc1 34143661 168108119 /nfs/dbraw/zinc/10/81/19/168108119.db2.gz DKCFQFABKSDUDD-LURJTMIESA-N 1 2 171.221 0.921 50 0 ACAALO COC(=O)[C@@H]([NH3+])c1ccccc1 16189890 168108210 /nfs/dbraw/zinc/10/82/10/168108210.db2.gz BHFLUDRTVIDDOR-QMMMGPOBSA-N 1 2 165.192 0.859 50 0 biogenic,in-vitro ACAALO COC(=O)[C@@H]([NH3+])c1cccc(O)c1 37459791 168108325 /nfs/dbraw/zinc/10/83/25/168108325.db2.gz DWPGVIHUPCKHJI-QMMMGPOBSA-N 1 2 181.191 0.565 50 0 biogenic,in-vitro ACAALO COC(=O)[C@@H]([NH3+])Cc1ccco1 84582121 168108513 /nfs/dbraw/zinc/10/85/13/168108513.db2.gz RGZJZYPBZXARCU-ZETCQYMHSA-N 1 2 169.180 0.322 50 0 ACAALO COC(=O)[C@@H]([NH3+])c1ccc(OC)cc1 20247045 168108523 /nfs/dbraw/zinc/10/85/23/168108523.db2.gz CHXXZNYVXXJUSN-VIFPVBQESA-N 1 2 195.218 0.868 50 0 biogenic,in-vitro ACAALO COC(=O)[C@@H]([NH3+])Cc1ccccc1O 13354200 168108639 /nfs/dbraw/zinc/10/86/39/168108639.db2.gz RFUHEJIZWPQATB-QMMMGPOBSA-N 1 2 195.218 0.435 50 0 ACAALO COC(=O)[C@@H]1CC=CC[NH2+]1 14724536 168109395 /nfs/dbraw/zinc/10/93/95/168109395.db2.gz VCOPAQWYNHWABP-LURJTMIESA-N 1 2 141.170 0.078 50 0 ACAALO COC(=O)[C@@H]1CCCC[NH2+]1 53151194 168110761 /nfs/dbraw/zinc/11/07/61/168110761.db2.gz CXQTTWVBUDFUNO-LURJTMIESA-N 1 2 143.186 0.302 50 0 in-vitro ACAALO COC(=O)[C@@H]1C[C@@H](C)CC[NH2+]1 34574637 168111283 /nfs/dbraw/zinc/11/12/83/168111283.db2.gz UVTHKRCWRWDFDF-BQBZGAKWSA-N 1 2 157.213 0.548 50 0 ACAALO COC(=O)[C@@H]1C[C@H](C)CC[NH2+]1 34574636 168112109 /nfs/dbraw/zinc/11/21/09/168112109.db2.gz UVTHKRCWRWDFDF-RQJHMYQMSA-N 1 2 157.213 0.548 50 0 ACAALO COC(=O)[C@@H]1C[NH2+]CC(F)(F)C1 95627138 168112215 /nfs/dbraw/zinc/11/22/15/168112215.db2.gz VVHLPPLZWIWHPY-YFKPBYRVSA-N 1 2 179.166 0.404 50 0 in-vitro ACAALO COC(=O)[C@@](C)([NH3+])c1cccnc1 37459675 168114428 /nfs/dbraw/zinc/11/44/28/168114428.db2.gz ZRYXOGOJDQMBEL-VIFPVBQESA-N 1 2 180.207 0.429 50 0 ACAALO COC(=O)[C@@]1(C)CCCC[NH2+]1 66323528 168116070 /nfs/dbraw/zinc/11/60/70/168116070.db2.gz ZAPUGMTZFAFQMT-MRVPVSSYSA-N 1 2 157.213 0.692 50 0 in-vitro ACAALO COC(=O)[C@H](C)[NH2+]C1CC1 37459478 168117066 /nfs/dbraw/zinc/11/70/66/168117066.db2.gz HAOGZMWLQGAHRX-YFKPBYRVSA-N 1 2 143.186 0.300 50 0 in-vitro ACAALO COC(=O)[C@H](C)[NH+]1CCSCC1 96319908 168117577 /nfs/dbraw/zinc/11/75/77/168117577.db2.gz YUXNSHLRTABVBP-ZETCQYMHSA-N 1 2 189.280 0.597 50 0 in-vitro ACAALO COC(=O)[C@H]([NH3+])Cc1ccccc1O 13354197 168118709 /nfs/dbraw/zinc/11/87/09/168118709.db2.gz RFUHEJIZWPQATB-MRVPVSSYSA-N 1 2 195.218 0.435 50 0 ACAALO COC(=O)[C@H]([NH3+])c1ccc(O)cc1 21992735 168118987 /nfs/dbraw/zinc/11/89/87/168118987.db2.gz SZBDOFWNZVHVGR-MRVPVSSYSA-N 1 2 181.191 0.565 50 0 in-vitro ACAALO COC(=O)[C@H]([NH3+])[C@@H](C)OC(C)(C)C 34888247 168119196 /nfs/dbraw/zinc/11/91/96/168119196.db2.gz FJJWGZOCZQHVEO-RNFRBKRXSA-N 1 2 189.255 0.690 50 0 ACAALO COC(=O)[C@H]([NH3+])COC(C)(C)C 21991968 168119300 /nfs/dbraw/zinc/11/93/00/168119300.db2.gz MMJPLCPGTJXFNH-ZCFIWIBFSA-N 1 2 175.228 0.302 50 0 in-vitro ACAALO COC(=O)[C@H]([NH3+])Cc1cscn1 44328264 168119357 /nfs/dbraw/zinc/11/93/57/168119357.db2.gz CTDKXYLLGISAHX-ZCFIWIBFSA-N 1 2 186.236 0.186 50 0 ACAALO COC(=O)[C@H]([NH3+])[C@H](C)OC(C)(C)C 34888246 168119538 /nfs/dbraw/zinc/11/95/38/168119538.db2.gz FJJWGZOCZQHVEO-NKWVEPMBSA-N 1 2 189.255 0.690 50 0 ACAALO COC(=O)[C@H]([NH3+])c1ccc(F)cc1 20247037 168119722 /nfs/dbraw/zinc/11/97/22/168119722.db2.gz MWURXQVPORPSQD-MRVPVSSYSA-N 1 2 183.182 0.999 50 0 in-vitro ACAALO COC(=O)[C@H]([NH3+])c1ccc(OC)cc1 20247048 168119898 /nfs/dbraw/zinc/11/98/98/168119898.db2.gz CHXXZNYVXXJUSN-SECBINFHSA-N 1 2 195.218 0.868 50 0 biogenic,in-vitro ACAALO COC(=O)[C@H]([NH3+])c1ccsc1 34143660 168120114 /nfs/dbraw/zinc/12/01/14/168120114.db2.gz DKCFQFABKSDUDD-ZCFIWIBFSA-N 1 2 171.221 0.921 50 0 ACAALO COC(=O)[C@H]1CC=CC[NH2+]1 14724538 168120124 /nfs/dbraw/zinc/12/01/24/168120124.db2.gz VCOPAQWYNHWABP-ZCFIWIBFSA-N 1 2 141.170 0.078 50 0 ACAALO COC(=O)[C@H]([NH3+])c1ccccc1OC 20169295 168120263 /nfs/dbraw/zinc/12/02/63/168120263.db2.gz FXXDFLDNKVTKOK-SECBINFHSA-N 1 2 195.218 0.868 50 0 biogenic ACAALO COC(=O)[C@H]([NH3+])c1cccnc1 37459796 168120318 /nfs/dbraw/zinc/12/03/18/168120318.db2.gz AHRUJZICYBJXIK-SSDOTTSWSA-N 1 2 166.180 0.254 50 0 biogenic ACAALO COC(=O)[C@H]([NH3+])c1ccccc1 19300218 168120351 /nfs/dbraw/zinc/12/03/51/168120351.db2.gz BHFLUDRTVIDDOR-MRVPVSSYSA-N 1 2 165.192 0.859 50 0 biogenic,in-vitro ACAALO COC(=O)[C@H]([NH3+])c1cccc(F)c1 20247054 168120559 /nfs/dbraw/zinc/12/05/59/168120559.db2.gz JMMKTQJIEJUDPW-MRVPVSSYSA-N 1 2 183.182 0.999 50 0 in-vitro ACAALO COC(=O)[C@H]([NH3+])c1cccs1 19943283 168120740 /nfs/dbraw/zinc/12/07/40/168120740.db2.gz NIQYTSNCFFGUMC-ZCFIWIBFSA-N 1 2 171.221 0.921 50 0 in-vitro ACAALO COC(=O)[C@H]([NH3+])c1cccc(O)c1 37459790 168120880 /nfs/dbraw/zinc/12/08/80/168120880.db2.gz DWPGVIHUPCKHJI-MRVPVSSYSA-N 1 2 181.191 0.565 50 0 biogenic,in-vitro ACAALO COC(=O)[C@H]([NH3+])c1ccncc1 83963063 168120949 /nfs/dbraw/zinc/12/09/49/168120949.db2.gz MUTQTHFYLLEJCS-SSDOTTSWSA-N 1 2 166.180 0.254 50 0 in-vitro ACAALO COC(=O)[C@H]([NH3+])c1cccc(OC)c1 20058037 168121022 /nfs/dbraw/zinc/12/10/22/168121022.db2.gz KCVSBDOYFPXLAI-SECBINFHSA-N 1 2 195.218 0.868 50 0 biogenic ACAALO COC(=O)[C@H]([NH3+])c1ccccc1F 37459806 168121431 /nfs/dbraw/zinc/12/14/31/168121431.db2.gz NNBTVDCABPEXGX-MRVPVSSYSA-N 1 2 183.182 0.999 50 0 biogenic ACAALO COC(=O)[C@H]1CCCC[NH2+]1 53151195 168121838 /nfs/dbraw/zinc/12/18/38/168121838.db2.gz CXQTTWVBUDFUNO-ZCFIWIBFSA-N 1 2 143.186 0.302 50 0 in-vitro ACAALO COC(=O)[C@H]1C[NH2+]CC(F)(F)C1 95627137 168122326 /nfs/dbraw/zinc/12/23/26/168122326.db2.gz VVHLPPLZWIWHPY-RXMQYKEDSA-N 1 2 179.166 0.404 50 0 in-vitro ACAALO COC(=O)[C@H]1C[C@@H](C)CC[NH2+]1 95924647 168123397 /nfs/dbraw/zinc/12/33/97/168123397.db2.gz UVTHKRCWRWDFDF-NKWVEPMBSA-N 1 2 157.213 0.548 50 0 ACAALO COC(=O)[C@H]1C[C@H](C)CC[NH2+]1 34574638 168123459 /nfs/dbraw/zinc/12/34/59/168123459.db2.gz UVTHKRCWRWDFDF-RNFRBKRXSA-N 1 2 157.213 0.548 50 0 ACAALO COC(=O)[C@H]1[NH2+]CCC[C@H]1C 147889066 168123727 /nfs/dbraw/zinc/12/37/27/168123727.db2.gz XLUMYCGNCPXPIY-RQJHMYQMSA-N 1 2 157.213 0.548 50 0 ACAALO COC(=O)[C@](C)([NH3+])c1cccnc1 37459674 168124361 /nfs/dbraw/zinc/12/43/61/168124361.db2.gz ZRYXOGOJDQMBEL-SECBINFHSA-N 1 2 180.207 0.429 50 0 ACAALO COC(=O)[C@]1(C)CCCC[NH2+]1 39072928 168124570 /nfs/dbraw/zinc/12/45/70/168124570.db2.gz ZAPUGMTZFAFQMT-QMMMGPOBSA-N 1 2 157.213 0.692 50 0 in-vitro ACAALO COC(=O)c1c[nH]c2nc[nH+]cc12 89223787 168126701 /nfs/dbraw/zinc/12/67/01/168126701.db2.gz FEHWBWCQKKRFGX-UHFFFAOYSA-N 1 2 177.163 0.745 50 0 ACAALO COC(=O)c1cc(N)cc[nH+]1 5355356 168128360 /nfs/dbraw/zinc/12/83/60/168128360.db2.gz YHOVYZINCVIRGK-UHFFFAOYSA-N 1 2 152.153 0.450 50 0 in-vitro ACAALO COC(=O)c1cc(N)c2[nH+]ccn2c1 44136799 168128442 /nfs/dbraw/zinc/12/84/42/168128442.db2.gz QVFPAYNERCLUMF-UHFFFAOYSA-N 1 2 191.190 0.703 50 0 ACAALO COC(=O)c1cc(N)c2[nH]c[nH+]c2c1 1304690 168128746 /nfs/dbraw/zinc/12/87/46/168128746.db2.gz LABKJLODZOOQIF-UHFFFAOYSA-N 1 2 191.190 0.932 50 0 ACAALO COC(=O)c1cc(N)c(N)c[nH+]1 82852587 168128771 /nfs/dbraw/zinc/12/87/71/168128771.db2.gz PLICIZFHDSQJEI-UHFFFAOYSA-N 1 2 167.168 0.033 50 0 in-vitro ACAALO COC(=O)c1cc2c[nH+]cnc2[nH]1 89223767 168130683 /nfs/dbraw/zinc/13/06/83/168130683.db2.gz MPZMZNBDKQBVIV-UHFFFAOYSA-N 1 2 177.163 0.745 50 0 ACAALO COC(=O)c1cc2c[nH+]c(N)nc2[nH]1 238394012 168130884 /nfs/dbraw/zinc/13/08/84/168130884.db2.gz SCGZNAGACXLBHF-UHFFFAOYSA-N 1 2 192.178 0.327 50 0 ACAALO COC(=O)c1cc2c([nH+]c1N)CCC2 71790836 168131336 /nfs/dbraw/zinc/13/13/36/168131336.db2.gz CGVQVMVKJLUKRP-UHFFFAOYSA-N 1 2 192.218 0.939 50 0 in-vitro ACAALO COC(=O)c1ccc2[nH+]c(N)[nH]c2c1 26898773 168131874 /nfs/dbraw/zinc/13/18/74/168131874.db2.gz WHVPFOLJDWVLSZ-UHFFFAOYSA-N 1 2 191.190 0.932 50 0 in-vitro ACAALO COC(=O)c1ccc(N)[nH+]c1C 72224117 168132242 /nfs/dbraw/zinc/13/22/42/168132242.db2.gz FTEVWMZAZULDPG-UHFFFAOYSA-N 1 2 166.180 0.759 50 0 in-vitro ACAALO COC(=O)c1ccc2[nH+]c(N)cn2c1 70635316 168133204 /nfs/dbraw/zinc/13/32/04/168133204.db2.gz FNBNBXSSJORRFI-UHFFFAOYSA-N 1 2 191.190 0.703 50 0 in-vitro ACAALO COC(=O)c1cccc2[nH]c(N)[nH+]c12 35633185 168133499 /nfs/dbraw/zinc/13/34/99/168133499.db2.gz SAWDEISHFZINBK-UHFFFAOYSA-N 1 2 191.190 0.932 50 0 in-vitro ACAALO COC(=O)c1cccc2[nH+]c(N)[nH]c12 35633185 168133502 /nfs/dbraw/zinc/13/35/02/168133502.db2.gz SAWDEISHFZINBK-UHFFFAOYSA-N 1 2 191.190 0.932 50 0 in-vitro ACAALO COC(=O)c1cccc2[nH+]c(N)cn12 95635440 168133789 /nfs/dbraw/zinc/13/37/89/168133789.db2.gz UMJXWTIEYYHZJS-UHFFFAOYSA-N 1 2 191.190 0.703 50 0 in-vitro ACAALO COC(=O)c1c[nH+]c(N)cc1C 72223075 168135772 /nfs/dbraw/zinc/13/57/72/168135772.db2.gz PRFJNCHHLJFFSN-UHFFFAOYSA-N 1 2 166.180 0.759 50 0 ACAALO COC(=O)c1c[nH+]c(N)cc1OC 83274588 168136025 /nfs/dbraw/zinc/13/60/25/168136025.db2.gz DQOYBIMQEGLGHF-UHFFFAOYSA-N 1 2 182.179 0.459 50 0 ACAALO COC(OC)c1cc[nH+]c(N)c1 71624400 168142750 /nfs/dbraw/zinc/14/27/50/168142750.db2.gz HZMHMFZUVDVMMP-UHFFFAOYSA-N 1 2 168.196 0.955 50 0 in-vitro ACAALO COCC(=O)NCCCn1cc[nH+]c1 2735102 168149459 /nfs/dbraw/zinc/14/94/59/168149459.db2.gz JYDMVJRDKPJCJR-UHFFFAOYSA-N 1 2 197.238 0.036 50 0 ACAALO COCC[NH+]1CCC(=O)CC1 19518116 168160436 /nfs/dbraw/zinc/16/04/36/168160436.db2.gz TZBGCFOBLIWBSM-UHFFFAOYSA-N 1 2 157.213 0.298 50 0 in-vitro ACAALO COCC[NH2+]CC(F)F 37755672 168166167 /nfs/dbraw/zinc/16/61/67/168166167.db2.gz GGOBQEUBVUEHEL-UHFFFAOYSA-N 1 2 139.145 0.488 50 0 in-vitro ACAALO COCC[NH2+]CC(=O)OC(C)(C)C 37390585 168166803 /nfs/dbraw/zinc/16/68/03/168166803.db2.gz WZZARLZSGLWDMC-UHFFFAOYSA-N 1 2 189.255 0.564 50 0 in-vitro ACAALO COCCOc1cc(N)cc[nH+]1 43569450 168171512 /nfs/dbraw/zinc/17/15/12/168171512.db2.gz LXAHVQMTGOPYDQ-UHFFFAOYSA-N 1 2 168.196 0.689 50 0 ACAALO COCCn1c[nH+]c(N)c1 98214008 168176417 /nfs/dbraw/zinc/17/64/17/168176417.db2.gz MBYGUEWFOBWNCJ-UHFFFAOYSA-N 1 2 141.174 0.112 50 0 ACAALO COCCn1cc[nH+]c1 14608646 168177635 /nfs/dbraw/zinc/17/76/35/168177635.db2.gz FPIOHADYDKAXRD-UHFFFAOYSA-N 1 2 126.159 0.530 50 0 in-vitro ACAALO COCCn1c[nH+]cc1CO 19090585 168177812 /nfs/dbraw/zinc/17/78/12/168177812.db2.gz NOUNXVFUSBTKML-UHFFFAOYSA-N 1 2 156.185 0.022 50 0 ACAALO COC[C@@H](C)[NH2+]Cc1cn[nH]c1C 36901435 168180483 /nfs/dbraw/zinc/18/04/83/168180483.db2.gz HCANRIVYHPMZBD-SSDOTTSWSA-N 1 2 183.255 0.843 50 0 ACAALO COC[C@H](C)[NH2+]Cc1cn[nH]c1C 36901434 168189881 /nfs/dbraw/zinc/18/98/81/168189881.db2.gz HCANRIVYHPMZBD-ZETCQYMHSA-N 1 2 183.255 0.843 50 0 ACAALO COCc1ccc[nH+]c1N 52734230 168194194 /nfs/dbraw/zinc/19/41/94/168194194.db2.gz ZDVQHBAAIVTLKL-UHFFFAOYSA-N 1 2 138.170 0.810 50 0 ACAALO COCc1cc[nH+]c(N)c1 52734238 168194515 /nfs/dbraw/zinc/19/45/15/168194515.db2.gz VBCMRXVAYRDSQH-UHFFFAOYSA-N 1 2 138.170 0.810 50 0 in-vitro ACAALO COCc1c[nH]c[nH+]1 39132641 168195376 /nfs/dbraw/zinc/19/53/76/168195376.db2.gz IKUAHKWSYIFRPJ-UHFFFAOYSA-N 1 2 112.132 0.556 50 0 in-vitro ACAALO COCc1c[nH+]c[nH]1 39132641 168195378 /nfs/dbraw/zinc/19/53/78/168195378.db2.gz IKUAHKWSYIFRPJ-UHFFFAOYSA-N 1 2 112.132 0.556 50 0 in-vitro ACAALO COCc1nc(Cl)cc(NN)[nH+]1 95348251 168196569 /nfs/dbraw/zinc/19/65/69/168196569.db2.gz VLSVWYXTJIXIAP-UHFFFAOYSA-N 1 2 188.618 0.562 50 0 in-vitro ACAALO COCc1nnc([C@H]2CCCC[NH2+]2)[nH]1 238855006 168196924 /nfs/dbraw/zinc/19/69/24/168196924.db2.gz QCLGIFIVICYMEX-SSDOTTSWSA-N 1 2 196.254 0.766 50 0 ACAALO COCc1nnc([C@@H]2CCCC[NH2+]2)[nH]1 238855007 168197403 /nfs/dbraw/zinc/19/74/03/168197403.db2.gz QCLGIFIVICYMEX-ZETCQYMHSA-N 1 2 196.254 0.766 50 0 ACAALO COCc1[nH]cc[nH+]1 34440901 168197408 /nfs/dbraw/zinc/19/74/08/168197408.db2.gz WBQTVZALNOJHNB-UHFFFAOYSA-N 1 2 112.132 0.556 50 0 in-vitro ACAALO COCn1cc[nH+]c1 5285605 168198915 /nfs/dbraw/zinc/19/89/15/168198915.db2.gz XJGYZYRJUUMCAP-UHFFFAOYSA-N 1 2 112.132 0.487 50 0 in-vitro ACAALO COc1cc(N(C)C)nc(N)[nH+]1 3164626 168235196 /nfs/dbraw/zinc/23/51/96/168235196.db2.gz LZHAVITWSJYZDP-UHFFFAOYSA-N 1 2 168.200 0.133 50 0 ACAALO COc1cc(N(C)C)[nH+]c(N)n1 3164626 168235197 /nfs/dbraw/zinc/23/51/97/168235197.db2.gz LZHAVITWSJYZDP-UHFFFAOYSA-N 1 2 168.200 0.133 50 0 ACAALO COc1cc(N)nc(C)[nH+]1 25491748 168237623 /nfs/dbraw/zinc/23/76/23/168237623.db2.gz WELGWPHSNIOMLT-UHFFFAOYSA-N 1 2 139.158 0.376 50 0 ACAALO COc1cc(N)ccc1[NH3+] 4807288 168238118 /nfs/dbraw/zinc/23/81/18/168238118.db2.gz HGUYBLVGLMAUFF-UHFFFAOYSA-N 1 2 138.170 0.860 50 0 in-vitro ACAALO COc1cc(N)[nH+]c(OC)c1 34304475 168238227 /nfs/dbraw/zinc/23/82/27/168238227.db2.gz FFYYHFMMWZGEMB-UHFFFAOYSA-N 1 2 154.169 0.681 50 0 in-vitro ACAALO COc1ccc(-n2cc[nH+]c2)nn1 1427339 168242896 /nfs/dbraw/zinc/24/28/96/168242896.db2.gz ILCKQUARXWBUFX-UHFFFAOYSA-N 1 2 176.179 0.671 50 0 ACAALO COc1ccc(N)[nH+]c1 14982095 168253523 /nfs/dbraw/zinc/25/35/23/168253523.db2.gz XJKJHILCYUUVSJ-UHFFFAOYSA-N 1 2 124.143 0.672 50 0 in-vitro ACAALO COc1ccc[nH+]c1N 14982093 168278059 /nfs/dbraw/zinc/27/80/59/168278059.db2.gz HNAYRVKSWGSQTP-UHFFFAOYSA-N 1 2 124.143 0.672 50 0 in-vitro ACAALO COc1c[nH+]c(CO)cc1OC 39233992 168279357 /nfs/dbraw/zinc/27/93/57/168279357.db2.gz WEKYFXSPOXGUQS-UHFFFAOYSA-N 1 2 169.180 0.591 50 0 in-vitro ACAALO COc1cc[nH+]c(CO)c1 4352699 168279420 /nfs/dbraw/zinc/27/94/20/168279420.db2.gz GBMRUSRMPOUVEK-UHFFFAOYSA-N 1 2 139.154 0.583 50 0 in-vitro ACAALO COc1cc[nH+]c(CO)c1C 37594073 168279477 /nfs/dbraw/zinc/27/94/77/168279477.db2.gz LSHQBGRAEVQZBJ-UHFFFAOYSA-N 1 2 153.181 0.891 50 0 ACAALO COc1cc[nH+]cc1N 4344107 168279546 /nfs/dbraw/zinc/27/95/46/168279546.db2.gz STWMPIWLSQKHSJ-UHFFFAOYSA-N 1 2 124.143 0.672 50 0 in-vitro ACAALO COc1c[nH+]c(C)nc1N(C)C 2584158 168279639 /nfs/dbraw/zinc/27/96/39/168279639.db2.gz UZPIUZBIVPVOKR-UHFFFAOYSA-N 1 2 167.212 0.860 50 0 ACAALO COc1cc[nH+]cc1O 38233816 168279891 /nfs/dbraw/zinc/27/98/91/168279891.db2.gz JHKBAGPVKNQUOC-UHFFFAOYSA-N 1 2 125.127 0.796 50 0 in-vitro ACAALO COc1c[nH+]c(C)nc1N 39053783 168279918 /nfs/dbraw/zinc/27/99/18/168279918.db2.gz UHMMNPANMKXATO-UHFFFAOYSA-N 1 2 139.158 0.376 50 0 in-vitro ACAALO COc1cc[nH+]c(CO)c1OC 16125285 168280454 /nfs/dbraw/zinc/28/04/54/168280454.db2.gz BKTHTLOKUUJKDF-UHFFFAOYSA-N 1 2 169.180 0.591 50 0 in-vitro ACAALO COc1cc[nH+]cc1CO 35570008 168280567 /nfs/dbraw/zinc/28/05/67/168280567.db2.gz OUNUFEHYGMCMEM-UHFFFAOYSA-N 1 2 139.154 0.583 50 0 in-vitro ACAALO COc1c[nH+]cc(N)c1C 35270426 168281353 /nfs/dbraw/zinc/28/13/53/168281353.db2.gz ISYJOJQQEHYXFT-UHFFFAOYSA-N 1 2 138.170 0.981 50 0 in-vitro ACAALO COc1c[nH+]c(N)c(C)c1 95642677 168281418 /nfs/dbraw/zinc/28/14/18/168281418.db2.gz UKMOKTWTEMJKRF-UHFFFAOYSA-N 1 2 138.170 0.981 50 0 ACAALO COc1c[nH+]cc(N)c1OC 35270337 168281926 /nfs/dbraw/zinc/28/19/26/168281926.db2.gz KOSAVBLGLHXMDI-UHFFFAOYSA-N 1 2 154.169 0.681 50 0 ACAALO COc1nc2[nH]ccc2c[nH+]1 39052465 168286422 /nfs/dbraw/zinc/28/64/22/168286422.db2.gz WHKREDGGELKXFP-UHFFFAOYSA-N 1 2 149.153 0.967 50 0 ACAALO COc1ncc(-n2cc[nH+]c2)cc1N 58041596 168287282 /nfs/dbraw/zinc/28/72/82/168287282.db2.gz VXLCYSZNKHLLRN-UHFFFAOYSA-N 1 2 190.206 0.858 50 0 ACAALO COc1ncccc1C(=[NH2+])NO 19471102 168287824 /nfs/dbraw/zinc/28/78/24/168287824.db2.gz RAYUQMMNNYGOOE-UHFFFAOYSA-N 1 2 167.168 0.394 50 0 ACAALO CSC(=S)N1CC[NH+](C)CC1 72319823 168297459 /nfs/dbraw/zinc/29/74/59/168297459.db2.gz IMVFRUURAMHQKJ-UHFFFAOYSA-N 1 2 190.337 0.882 50 0 ACAALO CSCc1nnc(C[NH3+])[nH]1 61843802 168306899 /nfs/dbraw/zinc/30/68/99/168306899.db2.gz AVNFKXFQHNMBLO-UHFFFAOYSA-N 1 2 158.230 0.126 50 0 ACAALO CSCc1nc(C[NH3+])n[nH]1 61843802 168306901 /nfs/dbraw/zinc/30/69/01/168306901.db2.gz AVNFKXFQHNMBLO-UHFFFAOYSA-N 1 2 158.230 0.126 50 0 ACAALO CSc1nc(N)cc(N(C)C)[nH+]1 330563 168315353 /nfs/dbraw/zinc/31/53/53/168315353.db2.gz ZULDDUZNIUUNKV-UHFFFAOYSA-N 1 2 184.268 0.847 50 0 ACAALO C[C@@H](CO)n1cc[nH+]c1 5115844 168352809 /nfs/dbraw/zinc/35/28/09/168352809.db2.gz ZEMKCDHZMTZUKJ-LURJTMIESA-N 1 2 126.159 0.436 50 0 ACAALO C[C@@H](Cn1cc[nH+]c1)NC(=O)C1CC1 58136280 168356355 /nfs/dbraw/zinc/35/63/55/168356355.db2.gz IODHNKNLZFHJMG-QMMMGPOBSA-N 1 2 193.250 0.798 50 0 ACAALO C[C@@H](O)Cn1cc[nH+]c1 12401841 168397521 /nfs/dbraw/zinc/39/75/21/168397521.db2.gz WCDFMPVITAWTGR-ZCFIWIBFSA-N 1 2 126.159 0.264 50 0 ACAALO C[C@@H](O)Cn1ccccc1=[NH2+] 100231257 168398246 /nfs/dbraw/zinc/39/82/46/168398246.db2.gz UHUXXWYNVPYAKZ-SSDOTTSWSA-N 1 2 152.197 0.348 50 0 ACAALO C[C@@H](O)c1c[nH]c[nH+]1 39210064 168399552 /nfs/dbraw/zinc/39/95/52/168399552.db2.gz IQHUZSDQPYHSAS-SCSAIBSYSA-N 1 2 112.132 0.463 50 0 in-vitro ACAALO C[C@@H](O)c1c[nH+]c[nH]1 39210064 168399555 /nfs/dbraw/zinc/39/95/55/168399555.db2.gz IQHUZSDQPYHSAS-SCSAIBSYSA-N 1 2 112.132 0.463 50 0 in-vitro ACAALO C[C@@H]1Nc2[nH+]cccc2NC1=O 38760063 168486446 /nfs/dbraw/zinc/48/64/46/168486446.db2.gz RJOLRYKVHJWYEN-YFKPBYRVSA-N 1 2 163.180 0.834 50 0 in-vitro ACAALO C[C@H](O)Cn1cc[nH+]c1 5115865 168583664 /nfs/dbraw/zinc/58/36/64/168583664.db2.gz WCDFMPVITAWTGR-LURJTMIESA-N 1 2 126.159 0.264 50 0 ACAALO C[C@H](O)c1cc[nH+]c(N)c1 39325623 168586973 /nfs/dbraw/zinc/58/69/73/168586973.db2.gz GCMMYIYEKSCNRT-YFKPBYRVSA-N 1 2 138.170 0.717 50 0 in-vitro ACAALO Cc1ccc(N)c(CO)[nH+]1 104638161 168821954 /nfs/dbraw/zinc/82/19/54/168821954.db2.gz TZHDBWQISAHSIP-UHFFFAOYSA-N 1 2 138.170 0.465 50 0 in-vitro ACAALO Cc1c[nH+]c(N)c(C(N)=O)c1 82046645 168905414 /nfs/dbraw/zinc/90/54/14/168905414.db2.gz OZZGFHIDEHLFCN-UHFFFAOYSA-N 1 2 151.169 0.071 50 0 ACAALO Cc1csc(C(N)=[NH2+])n1 72266134 168919433 /nfs/dbraw/zinc/91/94/33/168919433.db2.gz YQDZFUGKZPLFIH-UHFFFAOYSA-N 1 2 141.199 0.736 50 0 in-vitro ACAALO Cc1nc2n(n1)CC[NH2+][C@@H]2C 261508685 168960676 /nfs/dbraw/zinc/96/06/76/168960676.db2.gz VWMGJDWXLPZZTK-RXMQYKEDSA-N 1 2 152.201 0.251 50 0 ACAALO Cn1c(=[NH2+])n(N)c2ccccc21 4981847 169029085 /nfs/dbraw/zinc/02/90/85/169029085.db2.gz IHEOZZHQQVSCML-UHFFFAOYSA-N 1 2 162.196 0.173 50 0 ACAALO Cn1c(=[NH2+])n(CCO)c2ccccc21 19757600 169029875 /nfs/dbraw/zinc/02/98/75/169029875.db2.gz FEUARHYOXQCMGQ-UHFFFAOYSA-N 1 2 191.234 0.452 50 0 ACAALO Cn1c(CO)[nH+]c2cc(N)ccc21 432229 169033024 /nfs/dbraw/zinc/03/30/24/169033024.db2.gz ZPELHGDYBGCOKX-UHFFFAOYSA-N 1 2 177.207 0.648 50 0 ACAALO Cn1cc(CO)c2c[nH+]cnc21 238544626 169040781 /nfs/dbraw/zinc/04/07/81/169040781.db2.gz HYFDKTDEIDBTOR-UHFFFAOYSA-N 1 2 163.180 0.461 50 0 ACAALO Cn1ccc2c(CO)[nH+]cnc21 238550930 169047274 /nfs/dbraw/zinc/04/72/74/169047274.db2.gz AVERXDJETHETQV-UHFFFAOYSA-N 1 2 163.180 0.461 50 0 ACAALO Cn1ccccc1=[NH2+] 100285714 169050347 /nfs/dbraw/zinc/05/03/47/169050347.db2.gz SSDQZFNBHWFLIZ-UHFFFAOYSA-N 1 2 108.144 0.505 50 0 ACAALO Cn1cc[nH+]c1[C@H]1NC(=O)C1(C)C 238850645 169053924 /nfs/dbraw/zinc/05/39/24/169053924.db2.gz CGYLDXQRVBHUFT-ZCFIWIBFSA-N 1 2 179.223 0.617 50 0 ACAALO Cn1cc[nH+]c1[C@@H]1NC(=O)C1(C)C 238850644 169054437 /nfs/dbraw/zinc/05/44/37/169054437.db2.gz CGYLDXQRVBHUFT-LURJTMIESA-N 1 2 179.223 0.617 50 0 ACAALO Cn1c[nH+]cc1[C@@H]1CNC(=O)C1 85182873 169057911 /nfs/dbraw/zinc/05/79/11/169057911.db2.gz HOOHRWVPXXPRMV-LURJTMIESA-N 1 2 165.196 0.024 50 0 in-vitro ACAALO Cn1c[nH+]cc1[C@H]1CNC(=O)C1 85182871 169058631 /nfs/dbraw/zinc/05/86/31/169058631.db2.gz HOOHRWVPXXPRMV-ZCFIWIBFSA-N 1 2 165.196 0.024 50 0 in-vitro ACAALO CN1N=C(C2(C)CC[NH2+]CC2)CC1=O 100654142 169061333 /nfs/dbraw/zinc/06/13/33/169061333.db2.gz FMGIWYPUTPLEOC-UHFFFAOYSA-N 1 2 195.266 0.767 50 0 ACAALO Cn1[nH]c([C@@H]2CCCC[NH2+]2)cc1=O 100652377 169062535 /nfs/dbraw/zinc/06/25/35/169062535.db2.gz ZLXZYEJHCYPWQG-ZETCQYMHSA-N 1 2 181.239 0.940 50 0 ACAALO Cn1[nH]c([C@H]2CCCC[NH2+]2)cc1=O 100652378 169063073 /nfs/dbraw/zinc/06/30/73/169063073.db2.gz ZLXZYEJHCYPWQG-SSDOTTSWSA-N 1 2 181.239 0.940 50 0 ACAALO Cn1ncc2c(NC3CC3)[nH+]cnc21 12934420 169065241 /nfs/dbraw/zinc/06/52/41/169065241.db2.gz GHUMXCGHNYMXBY-UHFFFAOYSA-N 1 2 189.222 0.938 50 0 ACAALO Cn1ncc2c(NO)[nH+]cnc21 4038440 169065604 /nfs/dbraw/zinc/06/56/04/169065604.db2.gz SYXCCEBHPKLNCU-UHFFFAOYSA-N 1 2 165.156 0.164 50 0 ACAALO FC(F)(F)C1(F)C[NH2+]C1 98209861 169071050 /nfs/dbraw/zinc/07/10/50/169071050.db2.gz FNZFCQSGFCMGIS-UHFFFAOYSA-N 1 2 143.083 0.860 50 0 in-vitro ACAALO FC(F)c1nnc2n1CC[NH2+]C2 53709811 169073773 /nfs/dbraw/zinc/07/37/73/169073773.db2.gz OPBRLKOINULLLT-UHFFFAOYSA-N 1 2 174.154 0.319 50 0 in-vitro ACAALO FC1(F)C[NH2+]CCOC1 91305608 169076064 /nfs/dbraw/zinc/07/60/64/169076064.db2.gz YCIHVCYQAJLPIF-UHFFFAOYSA-N 1 2 137.129 0.242 50 0 in-vitro ACAALO NNc1cc[nH+]c2ccccc12 2564381 169134563 /nfs/dbraw/zinc/13/45/63/169134563.db2.gz MYGFXCLXHGITIQ-UHFFFAOYSA-N 1 2 159.192 0.942 50 0 in-vitro ACAALO NC(=[NH2+])c1nccs1 39134688 169141288 /nfs/dbraw/zinc/14/12/88/169141288.db2.gz LKSRVNUPZNSFTE-UHFFFAOYSA-N 1 2 127.172 0.427 50 0 in-vitro ACAALO NC(=[NH2+])c1ccccc1O 1439356 169141922 /nfs/dbraw/zinc/14/19/22/169141922.db2.gz IYELGEUXPAPULN-UHFFFAOYSA-N 1 2 136.154 0.676 50 0 ACAALO [NH2+]=C(NO)c1ccccn1 436633 169143223 /nfs/dbraw/zinc/14/32/23/169143223.db2.gz XKXCGXSHUNVFCT-UHFFFAOYSA-N 1 2 137.142 0.386 50 0 in-vitro ACAALO N=C1NC(=[NH2+])SCS1 5624795 169145456 /nfs/dbraw/zinc/14/54/56/169145456.db2.gz GZSWSZUZJFCFHF-UHFFFAOYSA-N 1 2 147.228 0.673 50 0 ACAALO NC(=O)Cc1c[nH+]c2ccccn12 31319670 169155559 /nfs/dbraw/zinc/15/55/59/169155559.db2.gz NSJOHWXCJYNOSF-UHFFFAOYSA-N 1 2 175.191 0.362 50 0 ACAALO NC(=O)Cc1cn2ccccc2[nH+]1 6648204 169155602 /nfs/dbraw/zinc/15/56/02/169155602.db2.gz MZRBUOJGSRDZII-UHFFFAOYSA-N 1 2 175.191 0.362 50 0 ACAALO NC(=O)[C@@H]1CCCn2cc[nH+]c21 75772335 169160777 /nfs/dbraw/zinc/16/07/77/169160777.db2.gz VSXNZKCCQSDVAD-LURJTMIESA-N 1 2 165.196 0.246 50 0 in-vitro ACAALO NC(=O)[C@H]1CCCn2cc[nH+]c21 75772338 169162899 /nfs/dbraw/zinc/16/28/99/169162899.db2.gz VSXNZKCCQSDVAD-ZCFIWIBFSA-N 1 2 165.196 0.246 50 0 in-vitro ACAALO N=C(N=O)C1=CC[NH2+]C=C1 13130175 169167799 /nfs/dbraw/zinc/16/77/99/169167799.db2.gz JEJGOULWKLAJFD-UHFFFAOYSA-N 1 2 137.142 0.554 50 0 ACAALO [NH3+]C(CF)CF 34101086 169168580 /nfs/dbraw/zinc/16/85/80/169168580.db2.gz IYNBZJOPPCLQGM-UHFFFAOYSA-N 1 2 95.092 0.253 50 0 in-vitro ACAALO [NH3+]C12C3C4C5C3C1C5C42 103191412 169170221 /nfs/dbraw/zinc/17/02/21/169170221.db2.gz USXYBDQWZXOAGQ-UHFFFAOYSA-N 1 2 119.167 0.065 50 0 ACAALO [NH3+]CCCc1cc(=O)[nH]o1 82409799 169185732 /nfs/dbraw/zinc/18/57/32/169185732.db2.gz UGQDVYJBCHXBPF-UHFFFAOYSA-N 1 2 142.158 0.272 50 0 ACAALO [NH3+]CCc1n[nH]c(C2CC2)n1 41058766 169198555 /nfs/dbraw/zinc/19/85/55/169198555.db2.gz DLVUEWDMHXYYAO-UHFFFAOYSA-N 1 2 152.201 0.183 50 0 ACAALO [NH3+]CCc1n[nH]c(=S)o1 40859793 169199131 /nfs/dbraw/zinc/19/91/31/169199131.db2.gz MFIGZWYRYGWDSG-UHFFFAOYSA-N 1 2 145.187 0.233 50 0 in-vitro ACAALO [NH3+]Cc1nc(-c2ccncc2)n[nH]1 19089116 169229177 /nfs/dbraw/zinc/22/91/77/169229177.db2.gz BIZJPAORZHDEEL-UHFFFAOYSA-N 1 2 175.195 0.325 50 0 in-vitro ACAALO [NH3+]Cc1nc(-c2ccccc2)n[nH]1 14808439 169229641 /nfs/dbraw/zinc/22/96/41/169229641.db2.gz MMMFKWILXVDBHJ-UHFFFAOYSA-N 1 2 174.207 0.930 50 0 in-vitro ACAALO [NH3+]CC1N=NC(=S)S1 24698043 169232883 /nfs/dbraw/zinc/23/28/83/169232883.db2.gz HFGPZGOMQYYUSN-UHFFFAOYSA-N 1 2 147.228 0.286 50 0 ACAALO [NH3+]Cc1n[nH]c(=S)s1 24698043 169232885 /nfs/dbraw/zinc/23/28/85/169232885.db2.gz HFGPZGOMQYYUSN-UHFFFAOYSA-N 1 2 147.228 0.286 50 0 ACAALO [NH3+]N1CC[C@H](C(F)(F)F)C1 90225771 169233699 /nfs/dbraw/zinc/23/36/99/169233699.db2.gz MECUILUVZMNAPO-BYPYZUCNSA-N 1 2 154.135 0.744 50 0 in-vitro ACAALO [NH3+]N1CCCCCC1 19167232 169233768 /nfs/dbraw/zinc/23/37/68/169233768.db2.gz UGBKOURNNQREPE-UHFFFAOYSA-N 1 2 114.192 0.736 50 0 in-vitro ACAALO [NH3+]N1CC[C@@H](C(F)(F)F)C1 90225770 169233874 /nfs/dbraw/zinc/23/38/74/169233874.db2.gz MECUILUVZMNAPO-SCSAIBSYSA-N 1 2 154.135 0.744 50 0 in-vitro ACAALO [NH3+]N1C[C@@H]2CCC[C@H]2C1 19169972 169233951 /nfs/dbraw/zinc/23/39/51/169233951.db2.gz FJYWNYLUZBMVKI-BQBZGAKWSA-N 1 2 126.203 0.592 50 0 in-vitro ACAALO NN1CC[NH+](Cc2ccccn2)CC1 71325854 169233955 /nfs/dbraw/zinc/23/39/55/169233955.db2.gz ZYZAREVBCCCSCP-UHFFFAOYSA-N 1 2 192.266 0.073 50 0 ACAALO [NH3+]N1C[C@H]2CCC[C@@H]2C1 19169975 169234181 /nfs/dbraw/zinc/23/41/81/169234181.db2.gz FJYWNYLUZBMVKI-RNFRBKRXSA-N 1 2 126.203 0.592 50 0 in-vitro ACAALO [NH3+]N1C[C@H]2CCC[C@H]2C1 19169969 169234257 /nfs/dbraw/zinc/23/42/57/169234257.db2.gz FJYWNYLUZBMVKI-KNVOCYPGSA-N 1 2 126.203 0.592 50 0 in-vitro ACAALO [NH3+]N1CCCCC1 19169685 169234265 /nfs/dbraw/zinc/23/42/65/169234265.db2.gz LWMPFIOTEAXAGV-UHFFFAOYSA-N 1 2 100.165 0.346 50 0 in-vitro ACAALO NNCc1cn2ccccc2[nH+]1 20284512 169236826 /nfs/dbraw/zinc/23/68/26/169236826.db2.gz LOPFVDWXFONKSW-UHFFFAOYSA-N 1 2 162.196 0.298 50 0 in-vitro ACAALO NNc1ccc(C(F)(F)F)n[nH+]1 40546638 169237368 /nfs/dbraw/zinc/23/73/68/169237368.db2.gz VWNXPJXONRYKAJ-UHFFFAOYSA-N 1 2 178.117 0.781 50 0 in-vitro ACAALO NNc1cc(C(F)(F)F)nc[nH+]1 90610082 169237452 /nfs/dbraw/zinc/23/74/52/169237452.db2.gz CLJMJFUFISWIII-UHFFFAOYSA-N 1 2 178.117 0.781 50 0 ACAALO NNc1ccc(Br)n[nH+]1 104559976 169237750 /nfs/dbraw/zinc/23/77/50/169237750.db2.gz JLKIAAKYEACQJX-UHFFFAOYSA-N 1 2 189.016 0.525 50 0 ACAALO NNc1ccc(Cl)n[nH+]1 1225177 169237804 /nfs/dbraw/zinc/23/78/04/169237804.db2.gz FXYQRYGWWZKUFV-UHFFFAOYSA-N 1 2 144.565 0.416 50 0 in-vitro ACAALO NNc1nc(-c2cccnc2)cc[nH+]1 32223066 169238325 /nfs/dbraw/zinc/23/83/25/169238325.db2.gz IJSPWNCSNGGZRA-UHFFFAOYSA-N 1 2 187.206 0.824 50 0 in-vitro ACAALO NN=c1[nH]c2cc[nH+]cc2[nH]1 39384912 169238363 /nfs/dbraw/zinc/23/83/63/169238363.db2.gz NKDSMRAHZKUCJO-UHFFFAOYSA-N 1 2 149.157 0.244 50 0 ACAALO NNc1cccc2[nH+]c[nH]c12 45238304 169238886 /nfs/dbraw/zinc/23/88/86/169238886.db2.gz AMKZOCBFGAROPQ-UHFFFAOYSA-N 1 2 148.169 0.849 50 0 ACAALO NNc1cccc2[nH]c[nH+]c12 45238304 169238887 /nfs/dbraw/zinc/23/88/87/169238887.db2.gz AMKZOCBFGAROPQ-UHFFFAOYSA-N 1 2 148.169 0.849 50 0 ACAALO NN=c1[nH]c2cc[nH+]cc2s1 75547214 169239009 /nfs/dbraw/zinc/23/90/09/169239009.db2.gz CBQJRAUFNPLLEF-UHFFFAOYSA-N 1 2 166.209 0.977 50 0 in-vitro ACAALO NNc1ncc(Br)c[nH+]1 1495002 169239090 /nfs/dbraw/zinc/23/90/90/169239090.db2.gz JUOYVELUZXXEGE-UHFFFAOYSA-N 1 2 189.016 0.525 50 0 in-vitro ACAALO NNc1[nH+]ccnc1C1CC1 17935697 169240120 /nfs/dbraw/zinc/24/01/20/169240120.db2.gz DYNBUOHRDUYEHH-UHFFFAOYSA-N 1 2 150.185 0.640 50 0 in-vitro ACAALO [NH3+][C@@H](C[NH2+]Cc1ccccc1)C(=O)[O-] 19943144 169244726 /nfs/dbraw/zinc/24/47/26/169244726.db2.gz GBGMJYPWCZYLAW-VIFPVBQESA-N 1 2 194.234 0.188 50 0 ACAALO [NH3+][C@@H](c1ccccc1)c1nnc[nH]1 42040958 169249315 /nfs/dbraw/zinc/24/93/15/169249315.db2.gz JZYNFNZPGIODPL-QMMMGPOBSA-N 1 2 174.207 0.853 50 0 in-vitro ACAALO [NH3+][C@@H](c1ccccc1)c1nc[nH]n1 42040958 169249316 /nfs/dbraw/zinc/24/93/16/169249316.db2.gz JZYNFNZPGIODPL-QMMMGPOBSA-N 1 2 174.207 0.853 50 0 in-vitro ACAALO [NH3+][C@@H]1Oc2ccc(CCO)cc2O1 98180664 169260999 /nfs/dbraw/zinc/26/09/99/169260999.db2.gz HCGRAOSBMJKYBS-SECBINFHSA-N 1 2 181.191 0.235 50 0 ACAALO [NH3+][C@H](C[NH2+]Cc1ccccc1)C(=O)[O-] 21989258 169264572 /nfs/dbraw/zinc/26/45/72/169264572.db2.gz GBGMJYPWCZYLAW-SECBINFHSA-N 1 2 194.234 0.188 50 0 ACAALO [NH3+][C@H](c1ccccc1)c1nnc[nH]1 42040961 169269807 /nfs/dbraw/zinc/26/98/07/169269807.db2.gz JZYNFNZPGIODPL-MRVPVSSYSA-N 1 2 174.207 0.853 50 0 in-vitro ACAALO [NH3+][C@H](c1ccccc1)c1nc[nH]n1 42040961 169269809 /nfs/dbraw/zinc/26/98/09/169269809.db2.gz JZYNFNZPGIODPL-MRVPVSSYSA-N 1 2 174.207 0.853 50 0 in-vitro ACAALO [NH3+][C@H]1Oc2ccc(CCO)cc2O1 98180665 169280159 /nfs/dbraw/zinc/28/01/59/169280159.db2.gz HCGRAOSBMJKYBS-VIFPVBQESA-N 1 2 181.191 0.235 50 0 ACAALO Nc1c2[nH]s[nH+]c-2ccc1=O 5522373 169282605 /nfs/dbraw/zinc/28/26/05/169282605.db2.gz PFZFOLWGDZOUIU-UHFFFAOYSA-N 1 2 167.193 0.979 50 0 ACAALO Nc1c(Cl)ncnc1-n1cc[nH+]c1 40447843 169283256 /nfs/dbraw/zinc/28/32/56/169283256.db2.gz KOHVFKGNGGRICG-UHFFFAOYSA-N 1 2 195.613 0.898 50 0 ACAALO Nc1cc(-n2cccn2)nc[nH+]1 9776 169283740 /nfs/dbraw/zinc/28/37/40/169283740.db2.gz WAQXCJDLNSZZSS-UHFFFAOYSA-N 1 2 161.168 0.245 50 0 ACAALO Nc1cc(CSCCO)cc[nH+]1 52756436 169284949 /nfs/dbraw/zinc/28/49/49/169284949.db2.gz CCHXWGBRUKHJKA-UHFFFAOYSA-N 1 2 184.264 0.889 50 0 ACAALO Nc1cc(=S)[nH+]c(N)[nH]1 2141058 169285256 /nfs/dbraw/zinc/28/52/56/169285256.db2.gz SOUUDGAWOJKDRN-UHFFFAOYSA-N 1 2 142.187 0.304 50 0 in-vitro ACAALO Nc1cc(CO)cc[nH+]1 19092522 169285492 /nfs/dbraw/zinc/28/54/92/169285492.db2.gz ZRJJXXDQIQFZBW-UHFFFAOYSA-N 1 2 124.143 0.156 50 0 in-vitro ACAALO Nc1cc(N)[nH+]c(N2CCCC2)n1 13637645 169287346 /nfs/dbraw/zinc/28/73/46/169287346.db2.gz DNCJXOOLZZVPLG-UHFFFAOYSA-N 1 2 179.227 0.241 50 0 in-vitro ACAALO Nc1cc(F)cc[nH+]1 15444651 169287850 /nfs/dbraw/zinc/28/78/50/169287850.db2.gz WCCFLOQQACDOAX-UHFFFAOYSA-N 1 2 112.107 0.803 50 0 in-vitro ACAALO Nc1cc(N2CCCC2)[nH+]cn1 72192627 169287923 /nfs/dbraw/zinc/28/79/23/169287923.db2.gz CHCHPUSMVJWOHI-UHFFFAOYSA-N 1 2 164.212 0.659 50 0 in-vitro ACAALO Nc1cc2[nH+]ccn2cn1 18559914 169289320 /nfs/dbraw/zinc/28/93/20/169289320.db2.gz CUIUAAJPJLQXAK-UHFFFAOYSA-N 1 2 134.142 0.312 50 0 ACAALO Nc1cc2nccn2c[nH+]1 18559914 169289322 /nfs/dbraw/zinc/28/93/22/169289322.db2.gz CUIUAAJPJLQXAK-UHFFFAOYSA-N 1 2 134.142 0.312 50 0 ACAALO Nc1ccc(-n2cc[nH+]c2)nc1 20281634 169289553 /nfs/dbraw/zinc/28/95/53/169289553.db2.gz UFWXRIGFDXKOQI-UHFFFAOYSA-N 1 2 160.180 0.850 50 0 in-vitro ACAALO Nc1ccc(-n2cncn2)c[nH+]1 19868827 169290335 /nfs/dbraw/zinc/29/03/35/169290335.db2.gz IRWZVGMEFDOPLQ-UHFFFAOYSA-N 1 2 161.168 0.245 50 0 in-vitro ACAALO Nc1ccc(C[NH+]2CCOCC2)cn1 50792192 169291083 /nfs/dbraw/zinc/29/10/83/169291083.db2.gz XQPFECSWBBZEOO-UHFFFAOYSA-N 1 2 193.250 0.496 50 0 in-vitro ACAALO Nc1ccc(CO)c[nH+]1 19850883 169291905 /nfs/dbraw/zinc/29/19/05/169291905.db2.gz TXPRFSOGPYITOT-UHFFFAOYSA-N 1 2 124.143 0.156 50 0 in-vitro ACAALO Nc1ccc(O)c[nH+]1 51951624 169292479 /nfs/dbraw/zinc/29/24/79/169292479.db2.gz ZTWYBFHLUJUUDX-UHFFFAOYSA-N 1 2 110.116 0.369 50 0 in-vitro ACAALO Nc1ccc(N2CCCC2=O)c[nH+]1 70821402 169292926 /nfs/dbraw/zinc/29/29/26/169292926.db2.gz CTPYSIBFHAXDIM-UHFFFAOYSA-N 1 2 177.207 0.791 50 0 in-vitro ACAALO Nc1cc([NH3+])ccc1O 388490 169293215 /nfs/dbraw/zinc/29/32/15/169293215.db2.gz XIWMTQIUUWJNRP-UHFFFAOYSA-N 1 2 124.143 0.557 50 0 in-vitro ACAALO Nc1ccc(N=O)c(N)[nH+]1 19944846 169293270 /nfs/dbraw/zinc/29/32/70/169293270.db2.gz ZURVYWKHGDMWJI-UHFFFAOYSA-N 1 2 138.130 0.644 50 0 ACAALO Nc1ccc2[nH]c(CO)[nH+]c2c1 6493922 169295971 /nfs/dbraw/zinc/29/59/71/169295971.db2.gz AVKZEQGMZMYWRR-UHFFFAOYSA-N 1 2 163.180 0.637 50 0 in-vitro ACAALO Nc1cccc(CN2CCOCC2)[nH+]1 38846315 169296286 /nfs/dbraw/zinc/29/62/86/169296286.db2.gz SJLNIHJGRQJZAJ-UHFFFAOYSA-N 1 2 193.250 0.496 50 0 in-vitro ACAALO Nc1cccc(CO)[nH+]1 38338299 169296638 /nfs/dbraw/zinc/29/66/38/169296638.db2.gz YGMPMXTWKROXPP-UHFFFAOYSA-N 1 2 124.143 0.156 50 0 in-vitro ACAALO Nc1cccc2[nH+]ccn12 337657 169297339 /nfs/dbraw/zinc/29/73/39/169297339.db2.gz XSNBOUDHWWROII-UHFFFAOYSA-N 1 2 133.154 0.917 50 0 in-vitro ACAALO Nc1cc[nH+]c(-n2cccn2)c1 43569332 169299292 /nfs/dbraw/zinc/29/92/92/169299292.db2.gz WUXRMLYTUGMAPX-UHFFFAOYSA-N 1 2 160.180 0.850 50 0 ACAALO Nc1ccn2cc[nH+]c2c1 18559911 169299347 /nfs/dbraw/zinc/29/93/47/169299347.db2.gz IHFZRBQSSDQVOD-UHFFFAOYSA-N 1 2 133.154 0.917 50 0 in-vitro ACAALO Nc1ccn(CCCn2cc[nH+]c2)n1 49328174 169299631 /nfs/dbraw/zinc/29/96/31/169299631.db2.gz QIWSITJPQXJZEK-UHFFFAOYSA-N 1 2 191.238 0.752 50 0 in-vitro ACAALO Nc1cccnc1-n1cc[nH+]c1 20285771 169299745 /nfs/dbraw/zinc/29/97/45/169299745.db2.gz YZUACNPJPNGVMZ-UHFFFAOYSA-N 1 2 160.180 0.850 50 0 in-vitro ACAALO Nc1cc[nH+]c(C2CC2)n1 18887656 169299812 /nfs/dbraw/zinc/29/98/12/169299812.db2.gz IIUUNXSYGPXQGX-UHFFFAOYSA-N 1 2 135.170 0.936 50 0 in-vitro ACAALO Nc1cc[nH+]cc1F 330815 169301006 /nfs/dbraw/zinc/30/10/06/169301006.db2.gz UFIKBUVVVGSMGW-UHFFFAOYSA-N 1 2 112.107 0.803 50 0 in-vitro ACAALO Nc1cc[nH+]nc1 8294943 169301058 /nfs/dbraw/zinc/30/10/58/169301058.db2.gz LUCGBEPEAUHERV-UHFFFAOYSA-N 1 2 95.105 0.059 50 0 ACAALO Nc1cc[nH+]c2c1OCCO2 24626831 169301061 /nfs/dbraw/zinc/30/10/61/169301061.db2.gz JTNBYFVUXPHZIJ-UHFFFAOYSA-N 1 2 152.153 0.435 50 0 in-vitro ACAALO Nc1cn(CCF)c[nH+]1 255187399 169301128 /nfs/dbraw/zinc/30/11/28/169301128.db2.gz DHEHNNJIPIZDRA-UHFFFAOYSA-N 1 2 129.138 0.435 50 0 ACAALO Nc1cn(C2CCOCC2)c[nH+]1 72193482 169301153 /nfs/dbraw/zinc/30/11/53/169301153.db2.gz HYGYTQMGUFXQHT-UHFFFAOYSA-N 1 2 167.212 0.817 50 0 ACAALO Nc1cc[nH+]c(OCCO)c1 43569522 169301208 /nfs/dbraw/zinc/30/12/08/169301208.db2.gz BWLYYKNMDFEUEV-UHFFFAOYSA-N 1 2 154.169 0.035 50 0 ACAALO Nc1c[nH+]ccc1OCCO 20370840 169302577 /nfs/dbraw/zinc/30/25/77/169302577.db2.gz OHPAUOSZGRFTCF-UHFFFAOYSA-N 1 2 154.169 0.035 50 0 ACAALO Nc1c[nH+]cc(N)c1 13230016 169302915 /nfs/dbraw/zinc/30/29/15/169302915.db2.gz ABYXFACYSGVHCW-UHFFFAOYSA-N 1 2 109.132 0.246 50 0 in-vitro ACAALO Nc1nc(N)[nH+]c(C2CCCC2)n1 95347808 169305308 /nfs/dbraw/zinc/30/53/08/169305308.db2.gz JDVPCYNJSHTFEZ-UHFFFAOYSA-N 1 2 179.227 0.694 50 0 in-vitro ACAALO Nc1nc(Cl)cc(-n2cc[nH+]c2)n1 58825083 169305357 /nfs/dbraw/zinc/30/53/57/169305357.db2.gz APRZXKSLUHDXPB-UHFFFAOYSA-N 1 2 195.613 0.898 50 0 ACAALO Nc1nc(N)c2c(F)cccc2[nH+]1 156168 169305450 /nfs/dbraw/zinc/30/54/50/169305450.db2.gz ZFIDHZVBIBPRBQ-UHFFFAOYSA-N 1 2 178.170 0.933 50 0 in-vitro ACAALO Nc1[nH]c2cc(O)ccc2[nH+]1 5117282 169306613 /nfs/dbraw/zinc/30/66/13/169306613.db2.gz FNSYWIPPPFVBAV-UHFFFAOYSA-N 1 2 149.153 0.851 50 0 in-vivo ACAALO Nc1nc[nH+]c2cc[nH]c12 100006777 169307559 /nfs/dbraw/zinc/30/75/59/169307559.db2.gz BCEMGRPBGIVPSD-UHFFFAOYSA-N 1 2 134.142 0.492 50 0 ACAALO Nc1ncc(C[NH+]2CCOCC2)s1 58082867 169308045 /nfs/dbraw/zinc/30/80/45/169308045.db2.gz XIWDDXFOIVKBDO-UHFFFAOYSA-N 1 2 199.279 0.558 50 0 ACAALO Nc1nc(N)c(Cl)c[nH+]1 35932492 169308229 /nfs/dbraw/zinc/30/82/29/169308229.db2.gz ZXPMVKXDIBNUKN-UHFFFAOYSA-N 1 2 144.565 0.294 50 0 ACAALO Nc1nc(N)c(Br)c[nH+]1 83141816 169308241 /nfs/dbraw/zinc/30/82/41/169308241.db2.gz SUHXPSAYNUCJSC-UHFFFAOYSA-N 1 2 189.016 0.404 50 0 in-vitro ACAALO Nc1[nH+]cccc1CO 19735472 169308521 /nfs/dbraw/zinc/30/85/21/169308521.db2.gz FEIACFYXEWBKHU-UHFFFAOYSA-N 1 2 124.143 0.156 50 0 in-vitro ACAALO Nc1[nH+]ccc(Cl)c1N 40448798 169308722 /nfs/dbraw/zinc/30/87/22/169308722.db2.gz APGDUAJEMRMIJU-UHFFFAOYSA-N 1 2 143.577 0.899 50 0 in-vitro ACAALO Nc1ncccc1C[NH+]1CCOCC1 52709759 169309190 /nfs/dbraw/zinc/30/91/90/169309190.db2.gz INWBNLUHUZTJGP-UHFFFAOYSA-N 1 2 193.250 0.496 50 0 in-vitro ACAALO Nc1nccc2[nH+]ccn12 113743352 169309376 /nfs/dbraw/zinc/30/93/76/169309376.db2.gz DQSRDCXTESGYKR-UHFFFAOYSA-N 1 2 134.142 0.312 50 0 ACAALO Nc1[nH+]cnc2c1CCN2 75629407 169309543 /nfs/dbraw/zinc/30/95/43/169309543.db2.gz JTAXQEXXMJBSMX-UHFFFAOYSA-N 1 2 136.158 0.027 50 0 ACAALO Nc1nc[nH+]c2c1CCN2 75629407 169309544 /nfs/dbraw/zinc/30/95/44/169309544.db2.gz JTAXQEXXMJBSMX-UHFFFAOYSA-N 1 2 136.158 0.027 50 0 ACAALO Nc1nc[nH+]c2cc[nH]c12 1575342 169309932 /nfs/dbraw/zinc/30/99/32/169309932.db2.gz YRVFQPBPZCRUDX-UHFFFAOYSA-N 1 2 134.142 0.540 50 0 in-vivo ACAALO Nc1n[nH+]cc(Cl)c1N 967252 169310853 /nfs/dbraw/zinc/31/08/53/169310853.db2.gz PNBQDPKAVHCKBI-UHFFFAOYSA-N 1 2 144.565 0.294 50 0 ACAALO O=C(N[C@@H]1CC[NH2+]C1)C(F)(F)F 2512482 169330747 /nfs/dbraw/zinc/33/07/47/169330747.db2.gz MWYCOIQCRXURNA-SCSAIBSYSA-N 1 2 182.145 0.027 50 0 in-vitro ACAALO O=C(N[C@H]1CC[NH2+]C1)C(F)(F)F 2577056 169332258 /nfs/dbraw/zinc/33/22/58/169332258.db2.gz MWYCOIQCRXURNA-BYPYZUCNSA-N 1 2 182.145 0.027 50 0 in-vitro ACAALO O=C([O-])c1cc(-n2cc[nH+]c2)cc[nH+]1 16124560 169355424 /nfs/dbraw/zinc/35/54/24/169355424.db2.gz GFUFIDWOYDZIGB-UHFFFAOYSA-N 1 2 189.174 0.966 50 0 in-vitro ACAALO O=C([O-])c1c[nH]c(C2CC[NH2+]CC2)[nH+]1 82386616 169355607 /nfs/dbraw/zinc/35/56/07/169355607.db2.gz RGUZFFQOOBKZTQ-UHFFFAOYSA-N 1 2 195.222 0.575 50 0 ACAALO O=C([O-])c1c[nH+]cn1-c1cc[nH+]cc1 98214053 169360662 /nfs/dbraw/zinc/36/06/62/169360662.db2.gz WRGNYVVOUIFOSI-UHFFFAOYSA-N 1 2 189.174 0.966 50 0 ACAALO O=C1CCC(=O)N1CCc1c[nH+]c[nH]1 134525 169369269 /nfs/dbraw/zinc/36/92/69/169369269.db2.gz JBNMZWMPILCIDZ-UHFFFAOYSA-N 1 2 193.206 0.101 50 0 ACAALO O=C1CCC(=O)N1CCc1c[nH]c[nH+]1 134525 169369270 /nfs/dbraw/zinc/36/92/70/169369270.db2.gz JBNMZWMPILCIDZ-UHFFFAOYSA-N 1 2 193.206 0.101 50 0 ACAALO O=C1CC[NH+](C[C@H]2CCCO2)CC1 19507515 169373518 /nfs/dbraw/zinc/37/35/18/169373518.db2.gz CMKOZWRIBGEIOD-SNVBAGLBSA-N 1 2 183.251 0.830 50 0 ACAALO O=C1CC[NH+](C[C@@H]2CCCO2)CC1 19507513 169373823 /nfs/dbraw/zinc/37/38/23/169373823.db2.gz CMKOZWRIBGEIOD-JTQLQIEISA-N 1 2 183.251 0.830 50 0 ACAALO O=C1CC[N@@H+](C2CC2)C1 37239990 169374427 /nfs/dbraw/zinc/37/44/27/169374427.db2.gz UIQCPKBTKKRXTJ-UHFFFAOYSA-N 1 2 125.171 0.424 50 0 in-vitro ACAALO O=C1CC[N@H+](C2CC2)C1 37239990 169374428 /nfs/dbraw/zinc/37/44/28/169374428.db2.gz UIQCPKBTKKRXTJ-UHFFFAOYSA-N 1 2 125.171 0.424 50 0 in-vitro ACAALO O=C1CCNc2[nH+]cccc2N1 57218773 169375032 /nfs/dbraw/zinc/37/50/32/169375032.db2.gz FTJBUDNRWYUVDD-UHFFFAOYSA-N 1 2 163.180 0.836 50 0 in-vitro ACAALO O=C1C[NH+]=C(c2ccccc2)NN1 20159836 169377120 /nfs/dbraw/zinc/37/71/20/169377120.db2.gz CEZGNBGROCJEAQ-UHFFFAOYSA-N 1 2 175.191 0.068 50 0 ACAALO O=C1CNC=[NH+]c2[nH]cnc21 2539966 169377219 /nfs/dbraw/zinc/37/72/19/169377219.db2.gz ASIWDXWEDFFGPK-UHFFFAOYSA-N 1 2 150.141 0.046 50 0 ACAALO O=C1CNC=[NH+]c2nc[nH]c21 2539966 169377220 /nfs/dbraw/zinc/37/72/20/169377220.db2.gz ASIWDXWEDFFGPK-UHFFFAOYSA-N 1 2 150.141 0.046 50 0 ACAALO O=C1C[N@H+](Cc2ccccc2)CCN1 3880918 169377781 /nfs/dbraw/zinc/37/77/81/169377781.db2.gz SBWVHKNCFZRBRJ-UHFFFAOYSA-N 1 2 190.246 0.618 50 0 in-vitro ACAALO O=C1C[N@@H+](Cc2ccccc2)CCN1 3880918 169377782 /nfs/dbraw/zinc/37/77/82/169377782.db2.gz SBWVHKNCFZRBRJ-UHFFFAOYSA-N 1 2 190.246 0.618 50 0 in-vitro ACAALO O=C1C[NH2+][C@@H](c2ccccc2)CN1 84444364 169377974 /nfs/dbraw/zinc/37/79/74/169377974.db2.gz RMZGIXQVAQTNNP-SECBINFHSA-N 1 2 176.219 0.447 50 0 ACAALO O=C1C[NH2+]CCN1c1cccs1 84447365 169378002 /nfs/dbraw/zinc/37/80/02/169378002.db2.gz MLNHQZRIQWJUKZ-UHFFFAOYSA-N 1 2 182.248 0.684 50 0 in-vitro ACAALO O=C1CNc2[nH+]cccc2CN1 72226602 169378058 /nfs/dbraw/zinc/37/80/58/169378058.db2.gz UEWFRJPQCMSYDP-UHFFFAOYSA-N 1 2 163.180 0.123 50 0 ACAALO O=C1C[NH2+][C@H](c2ccccc2)CN1 84444362 169378181 /nfs/dbraw/zinc/37/81/81/169378181.db2.gz RMZGIXQVAQTNNP-VIFPVBQESA-N 1 2 176.219 0.447 50 0 ACAALO O=C1C[NH2+]CN1CCC(F)(F)F 124870260 169378208 /nfs/dbraw/zinc/37/82/08/169378208.db2.gz JPKXDYNHVDRULH-UHFFFAOYSA-N 1 2 182.145 0.328 50 0 ACAALO O=C1C[NH2+]C[C@@H](c2ccccc2)N1 84444358 169378236 /nfs/dbraw/zinc/37/82/36/169378236.db2.gz DEMXBGQFDLAWPO-VIFPVBQESA-N 1 2 176.219 0.447 50 0 ACAALO O=C1C[NH2+]C2(CCCCC2)N1 35015952 169378390 /nfs/dbraw/zinc/37/83/90/169378390.db2.gz FLZYHGIIDJMSJQ-UHFFFAOYSA-N 1 2 154.213 0.366 50 0 ACAALO O=C1C[NH2+]Cc2ccccc2N1 62712724 169378752 /nfs/dbraw/zinc/37/87/52/169378752.db2.gz ROXAFEIDZVHGFX-UHFFFAOYSA-N 1 2 162.192 0.728 50 0 ACAALO O=C1CNc2[nH+]cccc2N1 15774465 169378888 /nfs/dbraw/zinc/37/88/88/169378888.db2.gz HIGOCZJARKJCGG-UHFFFAOYSA-N 1 2 149.153 0.446 50 0 ACAALO O=C1C[NH2+]CCN1c1nccs1 39114398 169378920 /nfs/dbraw/zinc/37/89/20/169378920.db2.gz UUMBVANEHFCYKY-UHFFFAOYSA-N 1 2 183.236 0.079 50 0 ACAALO O=C1C[NH2+]C[C@H](c2ccccc2)N1 84444360 169378953 /nfs/dbraw/zinc/37/89/53/169378953.db2.gz DEMXBGQFDLAWPO-SECBINFHSA-N 1 2 176.219 0.447 50 0 ACAALO O=C1NCC[NH2+][C@H]1c1cccc(F)c1 19088696 169385657 /nfs/dbraw/zinc/38/56/57/169385657.db2.gz JIUBPDWZQUSIFY-VIFPVBQESA-N 1 2 194.209 0.586 50 0 in-vitro ACAALO O=C1NCC[NH2+][C@@H]1c1cccs1 58438005 169385773 /nfs/dbraw/zinc/38/57/73/169385773.db2.gz BBACKDMGYMXYLE-SSDOTTSWSA-N 1 2 182.248 0.509 50 0 in-man ACAALO O=C1NCC[NH2+][C@@H]1c1ccc(F)cc1 19088693 169385937 /nfs/dbraw/zinc/38/59/37/169385937.db2.gz WAKCIILEYAIXOR-SECBINFHSA-N 1 2 194.209 0.586 50 0 in-vitro ACAALO O=C1NCC[NH2+][C@@H]1c1ccccc1 37263108 169386021 /nfs/dbraw/zinc/38/60/21/169386021.db2.gz WKFFHKBGGZHQAX-SECBINFHSA-N 1 2 176.219 0.447 50 0 in-vitro ACAALO O=C1NCC[NH2+][C@H]1c1cccs1 58438006 169386239 /nfs/dbraw/zinc/38/62/39/169386239.db2.gz BBACKDMGYMXYLE-ZETCQYMHSA-N 1 2 182.248 0.509 50 0 in-man ACAALO O=C1NCC[NH2+][C@H]1c1ccccc1 37263109 169386399 /nfs/dbraw/zinc/38/63/99/169386399.db2.gz WKFFHKBGGZHQAX-VIFPVBQESA-N 1 2 176.219 0.447 50 0 in-vitro ACAALO O=C1NCC[NH2+][C@@H]1c1cccc(F)c1 19088700 169386459 /nfs/dbraw/zinc/38/64/59/169386459.db2.gz JIUBPDWZQUSIFY-SECBINFHSA-N 1 2 194.209 0.586 50 0 in-vitro ACAALO O=C1NCC[NH2+][C@H]1c1ccc(F)cc1 19088690 169386555 /nfs/dbraw/zinc/38/65/55/169386555.db2.gz WAKCIILEYAIXOR-VIFPVBQESA-N 1 2 194.209 0.586 50 0 in-vitro ACAALO OCCCc1cccc(CCCO)[nH+]1 8701021 169426149 /nfs/dbraw/zinc/42/61/49/169426149.db2.gz GVIZSPVYUCBWKE-UHFFFAOYSA-N 1 2 195.262 0.931 50 0 ACAALO OC[C@H]1CC[C@@H](C(F)(F)F)[NH2+]1 71372625 169435709 /nfs/dbraw/zinc/43/57/09/169435709.db2.gz UWDMCBJHCVCBFY-UHNVWZDZSA-N 1 2 169.146 0.662 50 0 ACAALO O[C@H]1CCNc2[nH+]cccc21 20972739 169453638 /nfs/dbraw/zinc/45/36/38/169453638.db2.gz PWEDXSQOXUIMEK-ZETCQYMHSA-N 1 2 150.181 0.931 50 0 ACAALO Nc1ccc([NH3+])c(O)c1 394997 170994730 /nfs/dbraw/zinc/99/47/30/170994730.db2.gz XQRUEDXXCQDNOT-UHFFFAOYSA-N 1 2 124.143 0.557 50 0 ACAALO NC(=S)c1c[nH+]c[nH]1 2559873 171007227 /nfs/dbraw/zinc/00/72/27/171007227.db2.gz CUOPCGNBQZKKNU-UHFFFAOYSA-N 1 2 127.172 0.044 50 0 in-vitro ACAALO COc1ccc([NH2+]CCC(N)=O)cc1 3889002 171010930 /nfs/dbraw/zinc/01/09/30/171010930.db2.gz ZWNAUQAHUDFIHE-UHFFFAOYSA-N 1 2 194.234 0.983 50 0 ACAALO C[N@@H+]1CCCC(=O)C1 5699298 171017296 /nfs/dbraw/zinc/01/72/96/171017296.db2.gz SIKTVUHUQZNEPY-UHFFFAOYSA-N 1 2 113.160 0.281 50 0 in-vitro ACAALO C[N@H+]1CCCC(=O)C1 5699298 171017300 /nfs/dbraw/zinc/01/73/00/171017300.db2.gz SIKTVUHUQZNEPY-UHFFFAOYSA-N 1 2 113.160 0.281 50 0 in-vitro ACAALO Oc1ccc(C2=[NH+]CCCN2)c(O)c1 5568251 171017322 /nfs/dbraw/zinc/01/73/22/171017322.db2.gz JQIKJQQTYBCUOE-UHFFFAOYSA-N 1 2 192.218 0.838 50 0 ACAALO Cc1ccc2[nH]c(=[NH+]CCO)[nH]c2c1 6065943 171018575 /nfs/dbraw/zinc/01/85/75/171018575.db2.gz INPABJKRULYZFC-UHFFFAOYSA-N 1 2 191.234 0.697 50 0 in-vitro ACAALO COC(=[NH2+])CC(=[NH2+])OC 5996697 171019177 /nfs/dbraw/zinc/01/91/77/171019177.db2.gz AQVMGRVHEOWKRT-UHFFFAOYSA-N 1 2 130.147 0.624 50 0 ACAALO COC(=N)CC(=[NH2+])OC 5996697 171019179 /nfs/dbraw/zinc/01/91/79/171019179.db2.gz AQVMGRVHEOWKRT-UHFFFAOYSA-N 1 2 130.147 0.624 50 0 ACAALO COC(=O)[C@@H]1CC[N@@H+]1C1CC1 6379685 171019537 /nfs/dbraw/zinc/01/95/37/171019537.db2.gz QJDRDCJZKAQCAN-ZETCQYMHSA-N 1 2 155.197 0.396 50 0 in-vitro ACAALO COC(=O)[C@@H]1CC[N@H+]1C1CC1 6379685 171019538 /nfs/dbraw/zinc/01/95/38/171019538.db2.gz QJDRDCJZKAQCAN-ZETCQYMHSA-N 1 2 155.197 0.396 50 0 in-vitro ACAALO COC(=O)[C@H]1CC[N@@H+]1C1CC1 6379782 171019571 /nfs/dbraw/zinc/01/95/71/171019571.db2.gz QJDRDCJZKAQCAN-SSDOTTSWSA-N 1 2 155.197 0.396 50 0 in-vitro ACAALO COC(=O)[C@H]1CC[N@H+]1C1CC1 6379782 171019573 /nfs/dbraw/zinc/01/95/73/171019573.db2.gz QJDRDCJZKAQCAN-SSDOTTSWSA-N 1 2 155.197 0.396 50 0 in-vitro ACAALO NC(=O)c1ccc2[nH+]ccn2c1 13207464 171026686 /nfs/dbraw/zinc/02/66/86/171026686.db2.gz PWWXIULQEXRUCV-UHFFFAOYSA-N 1 2 161.164 0.433 50 0 in-vitro ACAALO OCCCc1c[nH]c[nH+]1 13747368 171028114 /nfs/dbraw/zinc/02/81/14/171028114.db2.gz DKFVEDKCRIZEEM-UHFFFAOYSA-N 1 2 126.159 0.335 50 0 in-vitro ACAALO OCCCc1c[nH+]c[nH]1 13747368 171028115 /nfs/dbraw/zinc/02/81/15/171028115.db2.gz DKFVEDKCRIZEEM-UHFFFAOYSA-N 1 2 126.159 0.335 50 0 in-vitro ACAALO FC(F)(F)c1nnc2n1CC[NH2+]C2 16158473 171030142 /nfs/dbraw/zinc/03/01/42/171030142.db2.gz FMTDZGCPYKWMPT-UHFFFAOYSA-N 1 2 192.144 0.400 50 0 in-vitro ACAALO [NH2+]=C1NC(O)=C[C@H](c2ccccc2)N1 16990866 171031556 /nfs/dbraw/zinc/03/15/56/171031556.db2.gz AXWXBNVCXSTOSJ-MRVPVSSYSA-N 1 2 189.218 0.562 50 0 ACAALO [NH2+]=C1NC(O)=C[C@@H](c2ccccc2)N1 17312455 171032179 /nfs/dbraw/zinc/03/21/79/171032179.db2.gz AXWXBNVCXSTOSJ-QMMMGPOBSA-N 1 2 189.218 0.562 50 0 ACAALO CC(=O)Nc1cccc(N)[nH+]1 19117698 171033400 /nfs/dbraw/zinc/03/34/00/171033400.db2.gz CCVCJYWIEHEXOR-UHFFFAOYSA-N 1 2 151.169 0.622 50 0 in-vitro ACAALO NC(=S)c1ccc(N)[nH+]c1 19434653 171034022 /nfs/dbraw/zinc/03/40/22/171034022.db2.gz LCKBJNNMWMUYAB-UHFFFAOYSA-N 1 2 153.210 0.298 50 0 in-vitro ACAALO NC(=S)c1ccc[nH+]c1N 19426153 171034090 /nfs/dbraw/zinc/03/40/90/171034090.db2.gz DXTFWTHGGXGSCN-UHFFFAOYSA-N 1 2 153.210 0.298 50 0 in-vitro ACAALO NC(=S)Cn1cc[nH+]c1 19427785 171034522 /nfs/dbraw/zinc/03/45/22/171034522.db2.gz JJVGMDHGOBFPSO-UHFFFAOYSA-N 1 2 141.199 0.169 50 0 ACAALO [NH3+]CC(F)(F)Br 19616473 171035461 /nfs/dbraw/zinc/03/54/61/171035461.db2.gz INKAHVFOZPBNHQ-UHFFFAOYSA-N 1 2 159.961 0.933 50 0 in-vitro ACAALO c1ccc(CC[NH+]2CCOCC2)nc1 19851449 171035823 /nfs/dbraw/zinc/03/58/23/171035823.db2.gz GRKACIXCRNRVBC-UHFFFAOYSA-N 1 2 192.262 0.956 50 0 in-vitro ACAALO c1ccc(C[NH+]2CCOCC2)nc1 19899033 171036561 /nfs/dbraw/zinc/03/65/61/171036561.db2.gz LQPVTFUPUUWMIV-UHFFFAOYSA-N 1 2 178.235 0.914 50 0 in-vitro ACAALO Nc1ccc(Cl)c(N)[nH+]1 19911452 171036904 /nfs/dbraw/zinc/03/69/04/171036904.db2.gz HPVYWXNJJYONCT-UHFFFAOYSA-N 1 2 143.577 0.899 50 0 in-vitro ACAALO c1c[nH+]c2c(c1)OCCN2 20230929 171038085 /nfs/dbraw/zinc/03/80/85/171038085.db2.gz QQVXDMFULJVZLA-UHFFFAOYSA-N 1 2 136.154 0.886 50 0 in-vitro ACAALO c1cc(C[NH+]2CCOCC2)ccn1 20283668 171038745 /nfs/dbraw/zinc/03/87/45/171038745.db2.gz XEVBJIMAQAPHBB-UHFFFAOYSA-N 1 2 178.235 0.914 50 0 in-vitro ACAALO O=c1cc(C2CC[NH2+]CC2)o[nH]1 20272675 171038930 /nfs/dbraw/zinc/03/89/30/171038930.db2.gz YYOYGSTYWVHCJR-UHFFFAOYSA-N 1 2 168.196 0.847 50 0 in-vivo ACAALO O[C@@H](C[NH+]1CCOCC1)C(F)(F)F 20404995 171039559 /nfs/dbraw/zinc/03/95/59/171039559.db2.gz VOUSLDPVOVQWAD-LURJTMIESA-N 1 2 199.172 0.242 50 0 ACAALO Nc1ccc([NH3+])cc1CCO 21985904 171041246 /nfs/dbraw/zinc/04/12/46/171041246.db2.gz KWSVXCAQFTWTEF-UHFFFAOYSA-N 1 2 152.197 0.386 50 0 in-vitro ACAALO FC(F)(F)c1nc2n(n1)CC[NH2+]C2 26894605 171045980 /nfs/dbraw/zinc/04/59/80/171045980.db2.gz GYIDIDSTOZMTCM-UHFFFAOYSA-N 1 2 192.144 0.400 50 0 in-vitro ACAALO CCOC(=O)Cc1cccc(N)[nH+]1 26896790 171046081 /nfs/dbraw/zinc/04/60/81/171046081.db2.gz AJIPGVQKXQFJNX-UHFFFAOYSA-N 1 2 180.207 0.769 50 0 in-vitro ACAALO NC(=O)c1cc2c([nH+]c1N)CCCC2 32918660 171050652 /nfs/dbraw/zinc/05/06/52/171050652.db2.gz PYZSQFCSBZEHBJ-UHFFFAOYSA-N 1 2 191.234 0.642 50 0 ACAALO COC(=O)[C@H]1CCc2[nH+]ccn2C1 34413930 171054550 /nfs/dbraw/zinc/05/45/50/171054550.db2.gz CGQWLRYEFCJWMN-ZETCQYMHSA-N 1 2 180.207 0.619 50 0 in-vitro ACAALO COC(=O)[C@@H]1CCc2[nH+]c[nH]c2C1 34385179 171054873 /nfs/dbraw/zinc/05/48/73/171054873.db2.gz MJLAMGHGLJXZLT-ZCFIWIBFSA-N 1 2 180.207 0.688 50 0 ACAALO COC(=O)[C@@H]1CCc2[nH]c[nH+]c2C1 34385179 171054876 /nfs/dbraw/zinc/05/48/76/171054876.db2.gz MJLAMGHGLJXZLT-ZCFIWIBFSA-N 1 2 180.207 0.688 50 0 ACAALO COC(=O)[C@@H]1CCc2[nH+]ccn2C1 34413928 171055082 /nfs/dbraw/zinc/05/50/82/171055082.db2.gz CGQWLRYEFCJWMN-SSDOTTSWSA-N 1 2 180.207 0.619 50 0 in-vitro ACAALO COC(=O)[C@H]1CCc2[nH+]c[nH]c2C1 34385180 171055102 /nfs/dbraw/zinc/05/51/02/171055102.db2.gz MJLAMGHGLJXZLT-LURJTMIESA-N 1 2 180.207 0.688 50 0 ACAALO COC(=O)[C@H]1CCc2[nH]c[nH+]c2C1 34385180 171055104 /nfs/dbraw/zinc/05/51/04/171055104.db2.gz MJLAMGHGLJXZLT-LURJTMIESA-N 1 2 180.207 0.688 50 0 ACAALO COCC(=[NH2+])OC 34770841 171057478 /nfs/dbraw/zinc/05/74/78/171057478.db2.gz UPZKTMVLLAUUEP-UHFFFAOYSA-N 1 2 103.121 0.256 50 0 ACAALO c1cc(C[NH2+]C2CC2)[nH]n1 36899929 171062404 /nfs/dbraw/zinc/06/24/04/171062404.db2.gz XIISZVITFKMLBM-UHFFFAOYSA-N 1 2 137.186 0.662 50 0 ACAALO CCC[NH2+][C@@H](C)C(=O)OC 37074138 171063035 /nfs/dbraw/zinc/06/30/35/171063035.db2.gz YTBVSQHUANDORD-LURJTMIESA-N 1 2 145.202 0.548 50 0 ACAALO NC(=O)c1ccc(-n2cc[nH+]c2)nc1 37390061 171064325 /nfs/dbraw/zinc/06/43/25/171064325.db2.gz WXKWUBZTWRYMTO-UHFFFAOYSA-N 1 2 188.190 0.366 50 0 ACAALO CCC[NH2+][C@@H](C)C(=O)OCC 37459325 171064442 /nfs/dbraw/zinc/06/44/42/171064442.db2.gz CYMZOMZDCGFPGW-ZETCQYMHSA-N 1 2 159.229 0.938 50 0 ACAALO NC(=S)c1ccc[nH+]c1NCCO 38343232 171069186 /nfs/dbraw/zinc/06/91/86/171069186.db2.gz PORNPZQCUSETBA-UHFFFAOYSA-N 1 2 197.263 0.120 50 0 ACAALO O=S1(=O)CCCN1c1cc[nH+]cc1 38974080 171070607 /nfs/dbraw/zinc/07/06/07/171070607.db2.gz IZHWNBDPBZAVPW-UHFFFAOYSA-N 1 2 198.247 0.622 50 0 ACAALO COC(=O)[C@@H]1CCc2c[nH+]cn2C1 38973497 171070722 /nfs/dbraw/zinc/07/07/22/171070722.db2.gz SKHKESZMMHHOIE-SSDOTTSWSA-N 1 2 180.207 0.619 50 0 in-vitro ACAALO COC(=O)[C@H]1CCc2c[nH+]cn2C1 38973498 171070808 /nfs/dbraw/zinc/07/08/08/171070808.db2.gz SKHKESZMMHHOIE-ZETCQYMHSA-N 1 2 180.207 0.619 50 0 in-vitro ACAALO CN(C)c1c[nH+]cc(N)c1 39051635 171071451 /nfs/dbraw/zinc/07/14/51/171071451.db2.gz OAEKXZSUBYTKEP-UHFFFAOYSA-N 1 2 137.186 0.730 50 0 in-vitro ACAALO OCCCOc1cc[nH+]cc1 39089233 171074478 /nfs/dbraw/zinc/07/44/78/171074478.db2.gz HLWIOFLZKFTSHE-UHFFFAOYSA-N 1 2 153.181 0.843 50 0 ACAALO [NH3+]C1(c2nn[nH]n2)CCCCCC1 40397175 171080777 /nfs/dbraw/zinc/08/07/77/171080777.db2.gz LGDBCXNGDLHRDQ-UHFFFAOYSA-N 1 2 181.243 0.708 50 0 ACAALO O=c1[nH]nc([C@@H]2CCC[NH2+]C2)o1 40823030 171081632 /nfs/dbraw/zinc/08/16/32/171081632.db2.gz NTFXRFLZPDTOPZ-RXMQYKEDSA-N 1 2 169.184 0.242 50 0 in-vitro ACAALO O=c1[nH]nc([C@H]2CCC[NH2+]C2)o1 40823027 171081661 /nfs/dbraw/zinc/08/16/61/171081661.db2.gz NTFXRFLZPDTOPZ-YFKPBYRVSA-N 1 2 169.184 0.242 50 0 in-vitro ACAALO [NH3+]CC(F)(F)Cl 44249411 171089802 /nfs/dbraw/zinc/08/98/02/171089802.db2.gz SAOIWALCPKHWQI-UHFFFAOYSA-N 1 2 115.510 0.777 50 0 ACAALO Nc1c(-c2ccccc2)[nH+]cn1N 47844220 171094065 /nfs/dbraw/zinc/09/40/65/171094065.db2.gz TWDBUHTUNHGSRG-UHFFFAOYSA-N 1 2 174.207 0.846 50 0 in-vitro ACAALO Nc1ccc(Cn2ccnc2)c[nH+]1 50818554 171096581 /nfs/dbraw/zinc/09/65/81/171096581.db2.gz MVZUMHORLBDOJQ-UHFFFAOYSA-N 1 2 174.207 0.909 50 0 ACAALO Cc1ccccc1[C@@H]1[NH2+]CCNC1=O 51924914 171097954 /nfs/dbraw/zinc/09/79/54/171097954.db2.gz NAHRUHTWFSFKJA-JTQLQIEISA-N 1 2 190.246 0.756 50 0 in-vitro ACAALO COc1ccc2c(NN)cc[nH+]c2c1 54008378 171098467 /nfs/dbraw/zinc/09/84/67/171098467.db2.gz LLXYJDBRHQVLTC-UHFFFAOYSA-N 1 2 189.218 0.951 50 0 ACAALO NC(=O)c1cncc(-n2cc[nH+]c2)c1 65508383 171104480 /nfs/dbraw/zinc/10/44/80/171104480.db2.gz ORNPBYVIFGIOAS-UHFFFAOYSA-N 1 2 188.190 0.366 50 0 ACAALO Nc1ccc(F)c(N)[nH+]1 71251132 171106844 /nfs/dbraw/zinc/10/68/44/171106844.db2.gz IBULQJBQFLESAS-UHFFFAOYSA-N 1 2 127.122 0.385 50 0 in-vitro ACAALO Cc1ccnc(C(N)=[NH2+])n1 72206907 171110309 /nfs/dbraw/zinc/11/03/09/171110309.db2.gz ASDOMZMPSSOFNF-UHFFFAOYSA-N 1 2 136.158 0.069 50 0 in-vitro ACAALO O=C([O-])C1(n2cc[nH+]c2)CC[NH2+]CC1 72233286 171111241 /nfs/dbraw/zinc/11/12/41/171111241.db2.gz JTXYXGCNBUHOKB-UHFFFAOYSA-N 1 2 195.222 0.046 50 0 ACAALO C[NH+](C)[C@@H](C(N)=O)c1ccsc1 72427542 171111304 /nfs/dbraw/zinc/11/13/04/171111304.db2.gz ZAVHNCRIONKXKG-SSDOTTSWSA-N 1 2 184.264 0.836 50 0 ACAALO C[C@@H]1CC(N)=[NH+]O1 88189606 171132879 /nfs/dbraw/zinc/13/28/79/171132879.db2.gz HAVLTQQTLZIBAK-GSVOUGTGSA-N 1 2 100.121 0.067 50 0 in-vitro ACAALO C[C@H]1CC(N)=[NH+]O1 88189607 171133178 /nfs/dbraw/zinc/13/31/78/171133178.db2.gz HAVLTQQTLZIBAK-VKHMYHEASA-N 1 2 100.121 0.067 50 0 in-vitro ACAALO [NH3+]C1(c2ncn[nH]2)CCC1 88049518 171133207 /nfs/dbraw/zinc/13/32/07/171133207.db2.gz BRNZLQVEWVJDIY-UHFFFAOYSA-N 1 2 138.174 0.143 50 0 in-vitro ACAALO [NH3+]Cc1ccc2[nH+]c(C(=O)[O-])cn2c1 91692488 171135185 /nfs/dbraw/zinc/13/51/85/171135185.db2.gz KPWXFDYXYUQFNY-UHFFFAOYSA-N 1 2 191.190 0.491 50 0 ACAALO OC[C@@H]1C[C@@H]1c1c[nH]c[nH+]1 96301074 171141082 /nfs/dbraw/zinc/14/10/82/171141082.db2.gz KMDZFMSQTWOMRO-WDSKDSINSA-N 1 2 138.170 0.506 50 0 in-vitro ACAALO OC[C@@H]1C[C@@H]1c1c[nH+]c[nH]1 96301074 171141084 /nfs/dbraw/zinc/14/10/84/171141084.db2.gz KMDZFMSQTWOMRO-WDSKDSINSA-N 1 2 138.170 0.506 50 0 in-vitro ACAALO CCOC(=O)Cc1ccc(N)[nH+]c1 116977344 171156021 /nfs/dbraw/zinc/15/60/21/171156021.db2.gz NWTXSJATDFOMAE-UHFFFAOYSA-N 1 2 180.207 0.769 50 0 in-vitro ACAALO COC(=O)[C@H]1CC[N@@H+]1C[C@@H]1CCCO1 57851504 171182129 /nfs/dbraw/zinc/18/21/29/171182129.db2.gz JGADCMRSMTUHQH-DTWKUNHWSA-N 1 2 199.250 0.413 50 0 ACAALO COC(=O)[C@H]1CC[N@H+]1C[C@@H]1CCCO1 57851504 171182130 /nfs/dbraw/zinc/18/21/30/171182130.db2.gz JGADCMRSMTUHQH-DTWKUNHWSA-N 1 2 199.250 0.413 50 0 ACAALO COC(=O)[C@@H]1CC[N@@H+]1C[C@@H]1CCCO1 57851502 171182197 /nfs/dbraw/zinc/18/21/97/171182197.db2.gz JGADCMRSMTUHQH-IUCAKERBSA-N 1 2 199.250 0.413 50 0 ACAALO COC(=O)[C@@H]1CC[N@H+]1C[C@@H]1CCCO1 57851502 171182200 /nfs/dbraw/zinc/18/22/00/171182200.db2.gz JGADCMRSMTUHQH-IUCAKERBSA-N 1 2 199.250 0.413 50 0 ACAALO COC(=O)[C@@H]1CCn2cc[nH+]c2C1 238366892 171186366 /nfs/dbraw/zinc/18/63/66/171186366.db2.gz DDAIQFYELLGXRT-SSDOTTSWSA-N 1 2 180.207 0.619 50 0 ACAALO COC(=O)[C@H]1CCn2cc[nH+]c2C1 238363094 171186707 /nfs/dbraw/zinc/18/67/07/171186707.db2.gz DDAIQFYELLGXRT-ZETCQYMHSA-N 1 2 180.207 0.619 50 0 ACAALO O=S1(=O)CC([NH+]2CCCCC2)C1 31716368 171212075 /nfs/dbraw/zinc/21/20/75/171212075.db2.gz UKMNEKXCSBOBLC-UHFFFAOYSA-N 1 2 189.280 0.269 50 0 ACAALO c1c[nH+]c(CN2CCOCC2)[nH]1 1705809 171213136 /nfs/dbraw/zinc/21/31/36/171213136.db2.gz AKCDXDJPRPTLCF-UHFFFAOYSA-N 1 2 167.212 0.242 50 0 in-vitro ACAALO Nc1ccc([NH3+])cc1N 53658 171215415 /nfs/dbraw/zinc/21/54/15/171215415.db2.gz JSYBAZQQYCNZJE-UHFFFAOYSA-N 1 2 123.159 0.433 50 0 in-vitro ACAALO CN1C(=O)C[NH2+]Cc2ccccc21 83747685 207354024 /nfs/dbraw/zinc/35/40/24/207354024.db2.gz CLQMHMDPQXEVHL-UHFFFAOYSA-N 1 2 176.219 0.753 50 0 ACAALO CCOC(=O)Cc1cn(C)c[nH+]1 14516316 325597604 /nfs/dbraw/zinc/59/76/04/325597604.db2.gz ZWILSHXSICOQDH-UHFFFAOYSA-N 1 2 168.196 0.526 50 0 in-vitro ACAALO COC(=O)[C@]1(C)C[C@H](F)C[NH2+]1 536948317 325667114 /nfs/dbraw/zinc/66/71/14/325667114.db2.gz LTESAWNYGZPAHM-FSPLSTOPSA-N 1 2 161.176 0.250 50 0 ACAALO COC(=O)[C@@]1(C)C[C@@H](F)C[NH2+]1 536948318 325667196 /nfs/dbraw/zinc/66/71/96/325667196.db2.gz LTESAWNYGZPAHM-IYSWYEEDSA-N 1 2 161.176 0.250 50 0 ACAALO Cc1[nH+]cc(CO)c(C)c1O 1264 342923736 /nfs/dbraw/zinc/92/37/36/342923736.db2.gz KKOWAYISKWGDBG-UHFFFAOYSA-N 1 2 153.181 0.896 50 0 in-vitro,metabolite ACAALO Cc1[nH]c(C(N)=S)c[nH+]1 164983 342930554 /nfs/dbraw/zinc/93/05/54/342930554.db2.gz MNYPQSNAWPZXRV-UHFFFAOYSA-N 1 2 141.199 0.352 50 0 in-vitro ACAALO CN(CCO)c1cccc[nH+]1 167422 342930913 /nfs/dbraw/zinc/93/09/13/342930913.db2.gz MWGKOPUDDQZERY-UHFFFAOYSA-N 1 2 152.197 0.510 50 0 in-vitro ACAALO CCc1[nH+]c(C)ccc1OCC(N)=O 247671 342932086 /nfs/dbraw/zinc/93/20/86/342932086.db2.gz CQJHHHIQTZKBJL-UHFFFAOYSA-N 1 2 194.234 0.817 50 0 ACAALO Cc1[nH+]cccc1N 331888 342933558 /nfs/dbraw/zinc/93/35/58/342933558.db2.gz ZSFPJJJRNUZCEV-UHFFFAOYSA-N 1 2 108.144 0.972 50 0 in-vitro ACAALO Cc1nc(N)cc[nH+]1 333686 342933959 /nfs/dbraw/zinc/93/39/59/342933959.db2.gz GKVDLTTVBNOGNJ-UHFFFAOYSA-N 1 2 109.132 0.367 50 0 in-vitro ACAALO CNC(=O)OCCc1[nH+]ccn1C 387416 342935554 /nfs/dbraw/zinc/93/55/54/342935554.db2.gz QMTDLLHNYSWGPX-UHFFFAOYSA-N 1 2 183.211 0.319 50 0 ACAALO CN(C)C(=O)OCCn1cc[nH+]c1 387415 342935613 /nfs/dbraw/zinc/93/56/13/342935613.db2.gz WSDMJRGHLMKKID-UHFFFAOYSA-N 1 2 183.211 0.581 50 0 ACAALO Cc1[nH+]c(C)c(CO)c(C)c1CO 393068 342936641 /nfs/dbraw/zinc/93/66/41/342936641.db2.gz KNWMEGUBZXQJQN-UHFFFAOYSA-N 1 2 181.235 0.991 50 0 ACAALO NC(=O)c1ccc(-n2cc[nH+]c2)cc1 405312 342938902 /nfs/dbraw/zinc/93/89/02/342938902.db2.gz VEKNMVRNEBNHNU-UHFFFAOYSA-N 1 2 187.202 0.971 50 0 in-vitro ACAALO NC(=O)C1=NC(=S)SC1[NH3+] 1042102 342943116 /nfs/dbraw/zinc/94/31/16/342943116.db2.gz RATXLXUSEOETQE-UHFFFAOYSA-N 1 2 175.238 0.113 50 0 ACAALO CN(C)c1nnnn1-c1cc[nH+]cc1 1387313 342944651 /nfs/dbraw/zinc/94/46/51/342944651.db2.gz WRCOGXXMOWISQD-UHFFFAOYSA-N 1 2 190.210 0.123 50 0 ACAALO NC(=O)c1ccccc1-n1cc[nH+]c1 1402352 342944863 /nfs/dbraw/zinc/94/48/63/342944863.db2.gz LCERCEHXDJYDTA-UHFFFAOYSA-N 1 2 187.202 0.971 50 0 in-vitro ACAALO CN(C)c1[nH+]cnc2c1cnn2C 1576841 342948417 /nfs/dbraw/zinc/94/84/17/342948417.db2.gz QWNBAYXVUGENHL-UHFFFAOYSA-N 1 2 177.211 0.429 50 0 ACAALO C[NH+](C)CNC(=O)c1ccccc1 1580610 342948887 /nfs/dbraw/zinc/94/88/87/342948887.db2.gz VEROGXNNWXHGRF-UHFFFAOYSA-N 1 2 178.235 0.936 50 0 ACAALO C[NH+](C)Cc1csc(N)n1 1605296 342951700 /nfs/dbraw/zinc/95/17/00/342951700.db2.gz HYQAPLLDHDEUSD-UHFFFAOYSA-N 1 2 157.242 0.787 50 0 ACAALO C[n+]1cccc(O)c1 1635609 342953450 /nfs/dbraw/zinc/95/34/50/342953450.db2.gz FZVAZYLFYPULKX-UHFFFAOYSA-O 1 2 110.136 0.217 50 0 in-vitro ACAALO Cc1c(N)cc([NH3+])cc1N 1686879 342958403 /nfs/dbraw/zinc/95/84/03/342958403.db2.gz YYDRNPOEMZZTPM-UHFFFAOYSA-N 1 2 137.186 0.742 50 0 in-vitro ACAALO Cc1ccc(N(C)N)[nH+]n1 2510269 342973251 /nfs/dbraw/zinc/97/32/51/342973251.db2.gz RBCPZANKVBUHCS-UHFFFAOYSA-N 1 2 138.174 0.095 50 0 ACAALO Cc1cc[nH+]cc1N 2582043 342978693 /nfs/dbraw/zinc/97/86/93/342978693.db2.gz IBKMZYWDWWIWEL-UHFFFAOYSA-N 1 2 108.144 0.972 50 0 in-vitro ACAALO Cc1cc(N)nc[nH+]1 3123182 342980534 /nfs/dbraw/zinc/98/05/34/342980534.db2.gz LAERIBHKDNBVOO-UHFFFAOYSA-N 1 2 109.132 0.367 50 0 in-vitro ACAALO Cc1cc(C)c2c(=O)[nH]n(C)c2[nH+]1 3852474 342985364 /nfs/dbraw/zinc/98/53/64/342985364.db2.gz XQCLUVVQJMLNAW-UHFFFAOYSA-N 1 2 177.207 0.878 50 0 in-vitro ACAALO CCC(=O)NC1=[NH+]CCS1 4134608 342987488 /nfs/dbraw/zinc/98/74/88/342987488.db2.gz ZRVQMYBTULSIGN-UHFFFAOYSA-N 1 2 158.226 0.615 50 0 ACAALO Cc1cc(NCCO)nc[nH+]1 4193110 342987963 /nfs/dbraw/zinc/98/79/63/342987963.db2.gz BDABIZXIJHEIHF-UHFFFAOYSA-N 1 2 153.185 0.189 50 0 ACAALO Cc1nc(N)c(C(N)=S)c[nH+]1 5579929 343004864 /nfs/dbraw/zinc/00/48/64/343004864.db2.gz HYRSYLSTXKOYMA-UHFFFAOYSA-N 1 2 168.225 0.001 50 0 in-vitro ACAALO CC(C)[C@H]1OCC[N@@H+]1CCO 5761226 343007733 /nfs/dbraw/zinc/00/77/33/343007733.db2.gz DZARITHRMKPIQB-MRVPVSSYSA-N 1 2 159.229 0.293 50 0 in-vitro ACAALO CC(C)[C@H]1OCC[N@H+]1CCO 5761226 343007735 /nfs/dbraw/zinc/00/77/35/343007735.db2.gz DZARITHRMKPIQB-MRVPVSSYSA-N 1 2 159.229 0.293 50 0 in-vitro ACAALO CC(C)[C@@H]1OCC[N@@H+]1CCO 5761451 343008004 /nfs/dbraw/zinc/00/80/04/343008004.db2.gz DZARITHRMKPIQB-QMMMGPOBSA-N 1 2 159.229 0.293 50 0 in-vitro ACAALO CC(C)[C@@H]1OCC[N@H+]1CCO 5761451 343008006 /nfs/dbraw/zinc/00/80/06/343008006.db2.gz DZARITHRMKPIQB-QMMMGPOBSA-N 1 2 159.229 0.293 50 0 in-vitro ACAALO Cc1ccc(N)c[nH+]1 8294948 343018311 /nfs/dbraw/zinc/01/83/11/343018311.db2.gz UENBBJXGCWILBM-UHFFFAOYSA-N 1 2 108.144 0.972 50 0 in-vitro ACAALO CCC(=O)NCCCn1cc[nH+]c1 5916198 343009595 /nfs/dbraw/zinc/00/95/95/343009595.db2.gz ZGMIITNSDLXEOD-UHFFFAOYSA-N 1 2 181.239 0.799 50 0 ACAALO CNC(=S)NC1=[NH+]CCS1 5936895 343010072 /nfs/dbraw/zinc/01/00/72/343010072.db2.gz KXMSXFKIIPTTJK-UHFFFAOYSA-N 1 2 175.282 0.183 50 0 ACAALO CN1C(=O)C[NH2+][C@@H]1C(C)(C)C 8700371 343020098 /nfs/dbraw/zinc/02/00/98/343020098.db2.gz OJQPHIZTBKZOTI-ZETCQYMHSA-N 1 2 156.229 0.420 50 0 in-vitro ACAALO CC[C@@H]([NH2+]C)C(=O)OC 13346987 343034107 /nfs/dbraw/zinc/03/41/07/343034107.db2.gz INBBIXRVEUBDRU-RXMQYKEDSA-N 1 2 131.175 0.157 50 0 in-vitro ACAALO Cc1c[nH+]c[nH]1 8283845 343018206 /nfs/dbraw/zinc/01/82/06/343018206.db2.gz XLSZMDLNRCVEIJ-UHFFFAOYSA-N 1 2 82.106 0.718 50 0 in-vivo ACAALO CCn1cc[nH+]c1 8294979 343018250 /nfs/dbraw/zinc/01/82/50/343018250.db2.gz IWDFHWZHHOSSGR-UHFFFAOYSA-N 1 2 96.133 0.903 50 0 in-vitro ACAALO C[NH+]1CCN(c2ccc(C=O)o2)CC1 8375965 343018308 /nfs/dbraw/zinc/01/83/08/343018308.db2.gz BAGQYXPJHQGVPE-UHFFFAOYSA-N 1 2 194.234 0.844 50 0 in-vitro ACAALO Cc1c[nH+]cc(N)c1 8698082 343019456 /nfs/dbraw/zinc/01/94/56/343019456.db2.gz JXUWZXFVCBODAN-UHFFFAOYSA-N 1 2 108.144 0.972 50 0 in-vitro ACAALO Cc1ncc[nH+]c1NN 8649797 343019500 /nfs/dbraw/zinc/01/95/00/343019500.db2.gz RHAVXJNOFDFYPM-UHFFFAOYSA-N 1 2 124.147 0.071 50 0 in-vitro ACAALO CN1C(=O)C[NH2+][C@H]1C(C)(C)C 8700370 343020095 /nfs/dbraw/zinc/02/00/95/343020095.db2.gz OJQPHIZTBKZOTI-SSDOTTSWSA-N 1 2 156.229 0.420 50 0 ACAALO Cc1cc2c(c(N)[nH+]1)C(=N)OC2 9239550 343021344 /nfs/dbraw/zinc/02/13/44/343021344.db2.gz RNRYMRIGGGYPPX-UHFFFAOYSA-N 1 2 163.180 0.828 50 0 ACAALO Cc1[nH]c(CO)c[nH+]1 12336500 343028417 /nfs/dbraw/zinc/02/84/17/343028417.db2.gz MQRMTENGXFRETM-UHFFFAOYSA-N 1 2 112.132 0.210 50 0 ACAALO Cc1[nH]cc(CO)[nH+]1 12336500 343028419 /nfs/dbraw/zinc/02/84/19/343028419.db2.gz MQRMTENGXFRETM-UHFFFAOYSA-N 1 2 112.132 0.210 50 0 ACAALO C[N@H+](CC(N)=O)Cc1ccccc1F 12923537 343032601 /nfs/dbraw/zinc/03/26/01/343032601.db2.gz LZHBCUMHCCPBDC-UHFFFAOYSA-N 1 2 196.225 0.743 50 0 ACAALO C[N@@H+](CC(N)=O)Cc1ccccc1F 12923537 343032604 /nfs/dbraw/zinc/03/26/04/343032604.db2.gz LZHBCUMHCCPBDC-UHFFFAOYSA-N 1 2 196.225 0.743 50 0 ACAALO Cc1cn(C)c[nH+]1 13282287 343033768 /nfs/dbraw/zinc/03/37/68/343033768.db2.gz BLHTXORQJNCSII-UHFFFAOYSA-N 1 2 96.133 0.729 50 0 in-vitro ACAALO Cc1cccc(CCO)[nH+]1 13208860 343033771 /nfs/dbraw/zinc/03/37/71/343033771.db2.gz QJHOHDKABVJMEC-UHFFFAOYSA-N 1 2 137.182 0.925 50 0 in-vitro ACAALO CC[C@H]([NH2+]C)C(=O)OC 13346983 343034293 /nfs/dbraw/zinc/03/42/93/343034293.db2.gz INBBIXRVEUBDRU-YFKPBYRVSA-N 1 2 131.175 0.157 50 0 in-vitro ACAALO CCn1c[nH+]cc1CO 15635628 343042479 /nfs/dbraw/zinc/04/24/79/343042479.db2.gz FRNCAMZAPFINSG-UHFFFAOYSA-N 1 2 126.159 0.395 50 0 in-vitro ACAALO Cc1nc(C[NH2+]C(C)C)no1 19089796 343049822 /nfs/dbraw/zinc/04/98/22/343049822.db2.gz PVGPTGOCYTVTGP-UHFFFAOYSA-N 1 2 155.201 0.876 50 0 in-vitro ACAALO CCc1nc(C[NH2+]C)no1 19089862 343049897 /nfs/dbraw/zinc/04/98/97/343049897.db2.gz BIJFXVFSSOVINP-UHFFFAOYSA-N 1 2 141.174 0.351 50 0 in-vitro ACAALO Cc1cc2c(c(N)[nH+]1)C(=O)OC2 19093927 343051635 /nfs/dbraw/zinc/05/16/35/343051635.db2.gz ZNSLUSIEEWIGGC-UHFFFAOYSA-N 1 2 164.164 0.643 50 0 in-vitro ACAALO CC1N2CC3(C)C[NH+]1CC(C)(C2)C3=O 19330055 343053401 /nfs/dbraw/zinc/05/34/01/343053401.db2.gz XLBNMKPALMXLIY-UHFFFAOYSA-N 1 2 194.278 0.559 50 0 biogenic ACAALO Cc1n[nH]c(-n2cc[nH+]c2)c1N 19737405 343060074 /nfs/dbraw/zinc/06/00/74/343060074.db2.gz JNKUJBTVENGRTR-UHFFFAOYSA-N 1 2 163.184 0.486 50 0 ACAALO CC[C@H](C)[NH2+]CC(=O)OC 19885674 343063798 /nfs/dbraw/zinc/06/37/98/343063798.db2.gz QEMXYWYERUMIEN-LURJTMIESA-N 1 2 145.202 0.548 50 0 in-vitro ACAALO C[NH+](C)Cc1n[nH]c(=S)o1 20267956 343070323 /nfs/dbraw/zinc/07/03/23/343070323.db2.gz QPBTXSMHGRULPT-UHFFFAOYSA-N 1 2 159.214 0.420 50 0 in-vitro ACAALO Cc1[nH+]c(CO)n(C)c1C 21953232 343076023 /nfs/dbraw/zinc/07/60/23/343076023.db2.gz URGOUROOMPQDGO-UHFFFAOYSA-N 1 2 140.186 0.529 50 0 in-vitro ACAALO C[C@H](O)c1ccc[nH+]c1N 21985760 343076796 /nfs/dbraw/zinc/07/67/96/343076796.db2.gz SHHIJGHJYYFDQH-YFKPBYRVSA-N 1 2 138.170 0.717 50 0 ACAALO CCCCCNC(N)=[NH+]N 21992757 343077148 /nfs/dbraw/zinc/07/71/48/343077148.db2.gz MZEJHDCUHDWXSE-UHFFFAOYSA-N 1 2 144.222 0.164 50 0 ACAALO CC1=[NH+]NC=Cc2[nH]c(=O)ccc21 22996529 343082917 /nfs/dbraw/zinc/08/29/17/343082917.db2.gz KGRLFHGKJKNTDO-UHFFFAOYSA-N 1 2 175.191 0.673 50 0 ACAALO Cc1ccnc(NN)[nH+]1 25491319 343086378 /nfs/dbraw/zinc/08/63/78/343086378.db2.gz WUKBRNKMQNEPAW-UHFFFAOYSA-N 1 2 124.147 0.071 50 0 ACAALO Cc1c[nH+]c(N)c(C=O)c1 25336339 343086567 /nfs/dbraw/zinc/08/65/67/343086567.db2.gz KHLBBDOMXLJWGR-UHFFFAOYSA-N 1 2 136.154 0.785 50 0 in-vitro ACAALO Cc1[nH+]cnc(N)c1C 25494518 343087107 /nfs/dbraw/zinc/08/71/07/343087107.db2.gz SMPCNKPYFMZJMO-UHFFFAOYSA-N 1 2 123.159 0.676 50 0 in-vitro ACAALO C[N@@H+]1CCO[C@](O)(c2ccccc2)C1 31318503 343093241 /nfs/dbraw/zinc/09/32/41/343093241.db2.gz OZIXBYYNZARVQJ-NSHDSACASA-N 1 2 193.246 0.794 50 0 ACAALO C[N@H+]1CCO[C@](O)(c2ccccc2)C1 31318503 343093244 /nfs/dbraw/zinc/09/32/44/343093244.db2.gz OZIXBYYNZARVQJ-NSHDSACASA-N 1 2 193.246 0.794 50 0 ACAALO C[N@@H+]1CCO[C@@](O)(c2ccccc2)C1 31318501 343093358 /nfs/dbraw/zinc/09/33/58/343093358.db2.gz OZIXBYYNZARVQJ-LLVKDONJSA-N 1 2 193.246 0.794 50 0 ACAALO C[N@H+]1CCO[C@@](O)(c2ccccc2)C1 31318501 343093361 /nfs/dbraw/zinc/09/33/61/343093361.db2.gz OZIXBYYNZARVQJ-LLVKDONJSA-N 1 2 193.246 0.794 50 0 ACAALO C[N@@H+]1CCOC1(C)C 31658710 343093752 /nfs/dbraw/zinc/09/37/52/343093752.db2.gz GRCYEAFJPWXUQL-UHFFFAOYSA-N 1 2 115.176 0.685 50 0 ACAALO C[N@H+]1CCOC1(C)C 31658710 343093754 /nfs/dbraw/zinc/09/37/54/343093754.db2.gz GRCYEAFJPWXUQL-UHFFFAOYSA-N 1 2 115.176 0.685 50 0 ACAALO C[N@@H+](CC(N)=O)Cc1cccc(F)c1 32668164 343103187 /nfs/dbraw/zinc/10/31/87/343103187.db2.gz ZZHHXZIUOLFNBM-UHFFFAOYSA-N 1 2 196.225 0.743 50 0 ACAALO CC(F)(F)C[NH2+]CCO 33369389 343104736 /nfs/dbraw/zinc/10/47/36/343104736.db2.gz LAGPFVVEINXXFN-UHFFFAOYSA-N 1 2 139.145 0.224 50 0 in-vitro ACAALO CN(C)c1[nH+]cccc1CO 34084674 343110113 /nfs/dbraw/zinc/11/01/13/343110113.db2.gz HMHBUFYQGHBUHZ-UHFFFAOYSA-N 1 2 152.197 0.640 50 0 in-vitro ACAALO Cc1ccc(CCO)c[nH+]1 34091014 343110135 /nfs/dbraw/zinc/11/01/35/343110135.db2.gz CRZJKFRQNPDUIV-UHFFFAOYSA-N 1 2 137.182 0.925 50 0 in-vitro ACAALO CN(C)c1ccc(O)c[nH+]1 34638620 343124146 /nfs/dbraw/zinc/12/41/46/343124146.db2.gz FEKGPMCJEOPIRR-UHFFFAOYSA-N 1 2 138.170 0.853 50 0 in-vitro ACAALO Cc1nc([C@H]([NH3+])c2cnn(C)c2)no1 36762189 343149609 /nfs/dbraw/zinc/14/96/09/343149609.db2.gz AOPYAZMJQLMZHW-SSDOTTSWSA-N 1 2 193.210 0.160 50 0 ACAALO Cc1nc([C@@H]([NH3+])c2cnn(C)c2)no1 36762190 343149705 /nfs/dbraw/zinc/14/97/05/343149705.db2.gz AOPYAZMJQLMZHW-ZETCQYMHSA-N 1 2 193.210 0.160 50 0 ACAALO Cc1[nH]ncc1C[NH2+][C@@H](C)CO 36901751 343153604 /nfs/dbraw/zinc/15/36/04/343153604.db2.gz RTEGGKHVTAVZQY-LURJTMIESA-N 1 2 169.228 0.189 50 0 ACAALO Cc1[nH]ncc1C[NH2+][C@H](C)CO 36901752 343153995 /nfs/dbraw/zinc/15/39/95/343153995.db2.gz RTEGGKHVTAVZQY-ZCFIWIBFSA-N 1 2 169.228 0.189 50 0 ACAALO CC(C)[N@@H+]1CCC(=O)C1 37239801 343163117 /nfs/dbraw/zinc/16/31/17/343163117.db2.gz HWTOGAWRASXJNF-UHFFFAOYSA-N 1 2 127.187 0.670 50 0 in-vitro ACAALO CC(C)[N@H+]1CCC(=O)C1 37239801 343163119 /nfs/dbraw/zinc/16/31/19/343163119.db2.gz HWTOGAWRASXJNF-UHFFFAOYSA-N 1 2 127.187 0.670 50 0 in-vitro ACAALO C[NH2+]CC(=O)OCc1ccccc1 38202280 343185475 /nfs/dbraw/zinc/18/54/75/343185475.db2.gz ZKIFKIPAGDGRFG-UHFFFAOYSA-N 1 2 179.219 0.949 50 0 in-vitro ACAALO CN(C)c1ccc(CO)c[nH+]1 38540882 343189398 /nfs/dbraw/zinc/18/93/98/343189398.db2.gz BSPSQSDQPGKYRP-UHFFFAOYSA-N 1 2 152.197 0.640 50 0 in-vitro ACAALO C[C@H]1Nc2[nH+]cccc2NC1=O 38760061 343190076 /nfs/dbraw/zinc/19/00/76/343190076.db2.gz RJOLRYKVHJWYEN-RXMQYKEDSA-N 1 2 163.180 0.834 50 0 in-vitro ACAALO Cc1[nH]c(C)c(C=O)[nH+]1 38803733 343190707 /nfs/dbraw/zinc/19/07/07/343190707.db2.gz MFFWADYNIVRMMM-UHFFFAOYSA-N 1 2 124.143 0.839 50 0 in-vitro ACAALO Cc1nc2[nH]ccc2c(N)[nH+]1 39052756 343194032 /nfs/dbraw/zinc/19/40/32/343194032.db2.gz RZHJGZRNZNIZRM-UHFFFAOYSA-N 1 2 148.169 0.849 50 0 ACAALO CN(C)c1cc(N)nc[nH+]1 39054511 343194827 /nfs/dbraw/zinc/19/48/27/343194827.db2.gz NAEUTEMXFHEUJC-UHFFFAOYSA-N 1 2 138.174 0.125 50 0 in-vitro ACAALO Cc1nc(N)c(C=O)c(C)[nH+]1 39062149 343195356 /nfs/dbraw/zinc/19/53/56/343195356.db2.gz OCWXAMOERPXSHX-UHFFFAOYSA-N 1 2 151.169 0.488 50 0 ACAALO C[N@@H+]1CCc2sc(N)nc2C1 39082682 343197405 /nfs/dbraw/zinc/19/74/05/343197405.db2.gz ZYQDLARJCNEQHY-UHFFFAOYSA-N 1 2 169.253 0.713 50 0 in-vitro ACAALO C[N@H+]1CCc2sc(N)nc2C1 39082682 343197407 /nfs/dbraw/zinc/19/74/07/343197407.db2.gz ZYQDLARJCNEQHY-UHFFFAOYSA-N 1 2 169.253 0.713 50 0 in-vitro ACAALO C[C@H](O)c1c[nH]c[nH+]1 39210063 343206405 /nfs/dbraw/zinc/20/64/05/343206405.db2.gz IQHUZSDQPYHSAS-BYPYZUCNSA-N 1 2 112.132 0.463 50 0 in-vitro ACAALO C[C@H](O)c1c[nH+]c[nH]1 39210063 343206407 /nfs/dbraw/zinc/20/64/07/343206407.db2.gz IQHUZSDQPYHSAS-BYPYZUCNSA-N 1 2 112.132 0.463 50 0 in-vitro ACAALO CC1(c2cc[nH+]c(N)c2)OCCO1 39407673 343212127 /nfs/dbraw/zinc/21/21/27/343212127.db2.gz QXSVVCPYNJQMJY-UHFFFAOYSA-N 1 2 180.207 0.883 50 0 ACAALO Cc1c[nH+]ccc1CCO 39644677 343213628 /nfs/dbraw/zinc/21/36/28/343213628.db2.gz BWYHGEQTCVTNFQ-UHFFFAOYSA-N 1 2 137.182 0.925 50 0 in-vitro ACAALO Cc1c[nH+]c(NN)cn1 39957372 343215024 /nfs/dbraw/zinc/21/50/24/343215024.db2.gz YKQUFARIFDGGNF-UHFFFAOYSA-N 1 2 124.147 0.071 50 0 ACAALO Cc1ccc(C[N@H+](C)CC(N)=O)o1 40161834 343215391 /nfs/dbraw/zinc/21/53/91/343215391.db2.gz GRDRDVYFRKEMHJ-UHFFFAOYSA-N 1 2 182.223 0.505 50 0 ACAALO Cc1ccc(C[N@@H+](C)CC(N)=O)o1 40161834 343215394 /nfs/dbraw/zinc/21/53/94/343215394.db2.gz GRDRDVYFRKEMHJ-UHFFFAOYSA-N 1 2 182.223 0.505 50 0 ACAALO C[NH+](C)c1ccc(N)cc1C(N)=O 40292751 343216450 /nfs/dbraw/zinc/21/64/50/343216450.db2.gz VSDBOHMWRRGWRP-UHFFFAOYSA-N 1 2 179.223 0.434 50 0 in-vitro ACAALO CC(C)[C@H]([NH3+])c1ncn[nH]1 42040908 343237498 /nfs/dbraw/zinc/23/74/98/343237498.db2.gz JNAWOXFYVZVZJF-YFKPBYRVSA-N 1 2 140.190 0.461 50 0 in-vitro ACAALO CC[C@@H]([NH3+])c1ncn[nH]1 42041085 343237571 /nfs/dbraw/zinc/23/75/71/343237571.db2.gz JVRJGKGIUIZPDE-SCSAIBSYSA-N 1 2 126.163 0.215 50 0 in-vitro ACAALO CC[C@H]([NH3+])c1ncn[nH]1 42041082 343237599 /nfs/dbraw/zinc/23/75/99/343237599.db2.gz JVRJGKGIUIZPDE-BYPYZUCNSA-N 1 2 126.163 0.215 50 0 in-vitro ACAALO CCC[NH2+][C@H](C)C(=O)OC 42304561 343240171 /nfs/dbraw/zinc/24/01/71/343240171.db2.gz YTBVSQHUANDORD-ZCFIWIBFSA-N 1 2 145.202 0.548 50 0 ACAALO CC(C)c1nc([C@@H]2C[NH2+]CCO2)n[nH]1 43705454 343259523 /nfs/dbraw/zinc/25/95/23/343259523.db2.gz LHFXYMDEEGINSH-ZETCQYMHSA-N 1 2 196.254 0.589 50 0 in-vitro ACAALO Cc1[nH]c(CO)[nH+]c1C 45205748 343271559 /nfs/dbraw/zinc/27/15/59/343271559.db2.gz XRUICZARPZYJTK-UHFFFAOYSA-N 1 2 126.159 0.519 50 0 in-vitro ACAALO Cc1c[nH]c(CO)[nH+]1 45205735 343271646 /nfs/dbraw/zinc/27/16/46/343271646.db2.gz BLINWUJXZICUTH-UHFFFAOYSA-N 1 2 112.132 0.210 50 0 in-vitro ACAALO CCC[NH2+][C@@H](COC)C(=O)OCC 45507058 343272165 /nfs/dbraw/zinc/27/21/65/343272165.db2.gz OCHUJOSLOAGGTL-QMMMGPOBSA-N 1 2 189.255 0.564 50 0 ACAALO C[C@H]1c2cccn2CC[N@H+]1CC(N)=O 48325330 343273892 /nfs/dbraw/zinc/27/38/92/343273892.db2.gz MVGBYTCDANOQPC-QMMMGPOBSA-N 1 2 193.250 0.350 50 0 ACAALO C[C@H]1c2cccn2CC[N@@H+]1CC(N)=O 48325330 343273893 /nfs/dbraw/zinc/27/38/93/343273893.db2.gz MVGBYTCDANOQPC-QMMMGPOBSA-N 1 2 193.250 0.350 50 0 ACAALO C[C@@H]1c2cccn2CC[N@H+]1CC(N)=O 48325329 343274134 /nfs/dbraw/zinc/27/41/34/343274134.db2.gz MVGBYTCDANOQPC-MRVPVSSYSA-N 1 2 193.250 0.350 50 0 ACAALO C[C@@H]1c2cccn2CC[N@@H+]1CC(N)=O 48325329 343274136 /nfs/dbraw/zinc/27/41/36/343274136.db2.gz MVGBYTCDANOQPC-MRVPVSSYSA-N 1 2 193.250 0.350 50 0 ACAALO CN(C)c1cccc(CO)[nH+]1 51041756 343288188 /nfs/dbraw/zinc/28/81/88/343288188.db2.gz GBNLHIYJOSNQGZ-UHFFFAOYSA-N 1 2 152.197 0.640 50 0 ACAALO Cc1cccc([C@@H]2[NH2+]CCNC2=O)c1 51924817 343296162 /nfs/dbraw/zinc/29/61/62/343296162.db2.gz ICJMNPIQRKAJNV-JTQLQIEISA-N 1 2 190.246 0.756 50 0 ACAALO CN(C)c1[nH+]cccc1O 57218667 343336644 /nfs/dbraw/zinc/33/66/44/343336644.db2.gz UQENCUMESUUCBP-UHFFFAOYSA-N 1 2 138.170 0.853 50 0 in-vitro ACAALO Cc1ccc(C[N@H+](C)[C@H](C)C(N)=O)o1 57407041 343337031 /nfs/dbraw/zinc/33/70/31/343337031.db2.gz RTYLHEYDVYGCJA-MRVPVSSYSA-N 1 2 196.250 0.894 50 0 ACAALO Cc1ccc(C[N@@H+](C)[C@H](C)C(N)=O)o1 57407041 343337029 /nfs/dbraw/zinc/33/70/29/343337029.db2.gz RTYLHEYDVYGCJA-MRVPVSSYSA-N 1 2 196.250 0.894 50 0 ACAALO CCn1ncc2c(N)[nH+]cnc21 57582456 343337856 /nfs/dbraw/zinc/33/78/56/343337856.db2.gz ZKQQZCHGRXLMOI-UHFFFAOYSA-N 1 2 163.184 0.428 50 0 ACAALO C[C@H](Cn1cc[nH+]c1)NC(=O)C1CC1 58136286 343339036 /nfs/dbraw/zinc/33/90/36/343339036.db2.gz IODHNKNLZFHJMG-MRVPVSSYSA-N 1 2 193.250 0.798 50 0 ACAALO CC(=O)NCc1[nH]cc[nH+]1 59979134 343349635 /nfs/dbraw/zinc/34/96/35/343349635.db2.gz SXKAQLCLHGQXHB-UHFFFAOYSA-N 1 2 139.158 0.046 50 0 ACAALO COC[C@H]([NH3+])C(=O)OC(C)(C)C 60175167 343351744 /nfs/dbraw/zinc/35/17/44/343351744.db2.gz JJFUNEGRIGWPFT-LURJTMIESA-N 1 2 175.228 0.302 50 0 ACAALO OCc1c[nH+]c(C2CC2)[nH]1 62820462 343382104 /nfs/dbraw/zinc/38/21/04/343382104.db2.gz BJRBOWDATYWKNH-UHFFFAOYSA-N 1 2 138.170 0.779 50 0 ACAALO OCc1c[nH]c(C2CC2)[nH+]1 62820462 343382106 /nfs/dbraw/zinc/38/21/06/343382106.db2.gz BJRBOWDATYWKNH-UHFFFAOYSA-N 1 2 138.170 0.779 50 0 ACAALO C[N@@H+]1CCNC(=O)[C@H]1c1ccccc1 65731440 343408461 /nfs/dbraw/zinc/40/84/61/343408461.db2.gz KUVJOLVZDVEQGN-SNVBAGLBSA-N 1 2 190.246 0.789 50 0 ACAALO C[N@H+]1CCNC(=O)[C@H]1c1ccccc1 65731440 343408463 /nfs/dbraw/zinc/40/84/63/343408463.db2.gz KUVJOLVZDVEQGN-SNVBAGLBSA-N 1 2 190.246 0.789 50 0 ACAALO C[N@@H+]1CCNC(=O)[C@@H]1c1ccccc1 65731437 343408526 /nfs/dbraw/zinc/40/85/26/343408526.db2.gz KUVJOLVZDVEQGN-JTQLQIEISA-N 1 2 190.246 0.789 50 0 ACAALO C[N@H+]1CCNC(=O)[C@@H]1c1ccccc1 65731437 343408527 /nfs/dbraw/zinc/40/85/27/343408527.db2.gz KUVJOLVZDVEQGN-JTQLQIEISA-N 1 2 190.246 0.789 50 0 ACAALO OCc1[nH]c2c([nH+]1)CCCC2 68945732 343415956 /nfs/dbraw/zinc/41/59/56/343415956.db2.gz KQZJPHJQVRTCHQ-UHFFFAOYSA-N 1 2 152.197 0.781 50 0 ACAALO Cc1cn[nH]c1[C@@]1(C)C[NH2+]CCO1 72344524 343569420 /nfs/dbraw/zinc/56/94/20/343569420.db2.gz TVZZAMZVHCYDLU-SECBINFHSA-N 1 2 181.239 0.553 50 0 ACAALO Cc1cn[nH]c1[C@]1(C)C[NH2+]CCO1 72344523 343569987 /nfs/dbraw/zinc/56/99/87/343569987.db2.gz TVZZAMZVHCYDLU-VIFPVBQESA-N 1 2 181.239 0.553 50 0 ACAALO Cc1c[nH+]c2c(c1)NC(=O)CN2 74941765 343574727 /nfs/dbraw/zinc/57/47/27/343574727.db2.gz CHTPIYCJJPAFFV-UHFFFAOYSA-N 1 2 163.180 0.754 50 0 ACAALO Cc1ccc(C=O)c(N)[nH+]1 76914419 343580149 /nfs/dbraw/zinc/58/01/49/343580149.db2.gz RPFQGCDZCNDOIO-UHFFFAOYSA-N 1 2 136.154 0.785 50 0 ACAALO CC(=O)NCCc1[nH]cc[nH+]1 78219231 343582222 /nfs/dbraw/zinc/58/22/22/343582222.db2.gz FVSHCQKVYISQGC-UHFFFAOYSA-N 1 2 153.185 0.088 50 0 ACAALO C[C@H]1CC(=O)C[N@@H+]1C 78210656 343582350 /nfs/dbraw/zinc/58/23/50/343582350.db2.gz WGNSIHQTQHENSN-YFKPBYRVSA-N 1 2 113.160 0.280 50 0 in-vitro ACAALO C[C@H]1CC(=O)C[N@H+]1C 78210656 343582351 /nfs/dbraw/zinc/58/23/51/343582351.db2.gz WGNSIHQTQHENSN-YFKPBYRVSA-N 1 2 113.160 0.280 50 0 in-vitro ACAALO Cc1cc[nH+]c2c1NC(=O)CN2 78675739 343583912 /nfs/dbraw/zinc/58/39/12/343583912.db2.gz QPFWBUBUXAJWEB-UHFFFAOYSA-N 1 2 163.180 0.754 50 0 ACAALO Cc1cn[nH]c1[C@@H]1C[NH2+]CCO1 82402493 343601132 /nfs/dbraw/zinc/60/11/32/343601132.db2.gz OQZKZFAZBPHFOE-ZETCQYMHSA-N 1 2 167.212 0.379 50 0 in-vitro ACAALO Cc1cn[nH]c1[C@H]1C[NH2+]CCO1 82402494 343601162 /nfs/dbraw/zinc/60/11/62/343601162.db2.gz OQZKZFAZBPHFOE-SSDOTTSWSA-N 1 2 167.212 0.379 50 0 in-vitro ACAALO Cc1c[nH+]ncc1N 82411864 343602945 /nfs/dbraw/zinc/60/29/45/343602945.db2.gz QWVLIXTUCFAPFH-UHFFFAOYSA-N 1 2 109.132 0.367 50 0 ACAALO Cc1[nH]ncc1C[NH2+]CC(C)(C)O 82687375 343610135 /nfs/dbraw/zinc/61/01/35/343610135.db2.gz ZSOPFZLOYUJDFW-UHFFFAOYSA-N 1 2 183.255 0.579 50 0 ACAALO CC[C@@H](O)c1[nH]cc[nH+]1 82703620 343610786 /nfs/dbraw/zinc/61/07/86/343610786.db2.gz DOGKJBGFNMAAMA-RXMQYKEDSA-N 1 2 126.159 0.853 50 0 in-vitro ACAALO Cc1ccc2c([nH+]1)NCC(=O)N2 82703594 343610863 /nfs/dbraw/zinc/61/08/63/343610863.db2.gz UKTYMXRERGTZAV-UHFFFAOYSA-N 1 2 163.180 0.754 50 0 ACAALO CC[C@H](O)c1[nH]cc[nH+]1 82703618 343610933 /nfs/dbraw/zinc/61/09/33/343610933.db2.gz DOGKJBGFNMAAMA-YFKPBYRVSA-N 1 2 126.159 0.853 50 0 in-vitro ACAALO CCOCc1nc(C)cc(NN)[nH+]1 84065121 343630549 /nfs/dbraw/zinc/63/05/49/343630549.db2.gz YKVFRVXOMBGYGS-UHFFFAOYSA-N 1 2 182.227 0.607 50 0 ACAALO O=C1CCC[N@@H+]2CCSC[C@H]12 84248802 343633188 /nfs/dbraw/zinc/63/31/88/343633188.db2.gz NYLKGYOEVWFRQZ-SSDOTTSWSA-N 1 2 171.265 0.767 50 0 ACAALO O=C1CCC[N@H+]2CCSC[C@H]12 84248802 343633191 /nfs/dbraw/zinc/63/31/91/343633191.db2.gz NYLKGYOEVWFRQZ-SSDOTTSWSA-N 1 2 171.265 0.767 50 0 ACAALO O=C1CCC[N@@H+]2CCSC[C@@H]12 84248801 343633239 /nfs/dbraw/zinc/63/32/39/343633239.db2.gz NYLKGYOEVWFRQZ-ZETCQYMHSA-N 1 2 171.265 0.767 50 0 ACAALO O=C1CCC[N@H+]2CCSC[C@@H]12 84248801 343633241 /nfs/dbraw/zinc/63/32/41/343633241.db2.gz NYLKGYOEVWFRQZ-ZETCQYMHSA-N 1 2 171.265 0.767 50 0 ACAALO Cc1nc(C(N)=[NH2+])co1 84290190 343633620 /nfs/dbraw/zinc/63/36/20/343633620.db2.gz FJZKIELINPZRLW-UHFFFAOYSA-N 1 2 125.131 0.267 50 0 ACAALO Cc1ccc(N2CC[NH2+]CC2=O)o1 84446212 343637089 /nfs/dbraw/zinc/63/70/89/343637089.db2.gz ROZZCTLFIVWPSS-UHFFFAOYSA-N 1 2 180.207 0.524 50 0 in-vitro ACAALO CCc1nn(C)c([NH2+]C)c1N 85020672 343638854 /nfs/dbraw/zinc/63/88/54/343638854.db2.gz WSCJRWHOJAZSNN-UHFFFAOYSA-N 1 2 154.217 0.606 50 0 in-vitro ACAALO C[C@H]1CC(C)(C)CC(=O)C1(N)[NH3+] 87489469 343661975 /nfs/dbraw/zinc/66/19/75/343661975.db2.gz PUDIHSRGRLWCJO-LURJTMIESA-N 1 2 170.256 0.625 50 0 ACAALO C[NH2+]C(C)(C)C(=O)OC 87608295 343662810 /nfs/dbraw/zinc/66/28/10/343662810.db2.gz UPRQJWQKAGNUDA-UHFFFAOYSA-N 1 2 131.175 0.157 50 0 biogenic,in-vitro ACAALO Cc1nnsc1C(N)=[NH2+] 91695986 343678766 /nfs/dbraw/zinc/67/87/66/343678766.db2.gz DXFJKRBRARHEFL-UHFFFAOYSA-N 1 2 142.187 0.131 50 0 ACAALO Cc1cnc(C(N)=[NH2+])nc1 95743214 343687143 /nfs/dbraw/zinc/68/71/43/343687143.db2.gz SFLAPVHLOWQCHH-UHFFFAOYSA-N 1 2 136.158 0.069 50 0 ACAALO CC(C)c1ncc[nH+]c1NN 98095318 343705078 /nfs/dbraw/zinc/70/50/78/343705078.db2.gz KYBXQIUPUPCQOU-UHFFFAOYSA-N 1 2 152.201 0.886 50 0 in-vitro ACAALO CC1(C)CC[NH2+]CCS1(=O)=O 98096562 343705650 /nfs/dbraw/zinc/70/56/50/343705650.db2.gz KRXGLXBIWUZYQC-UHFFFAOYSA-N 1 2 177.269 0.173 50 0 in-vitro ACAALO CCOC(=[NH2+])CC(=O)OCC 100009319 343708345 /nfs/dbraw/zinc/70/83/45/343708345.db2.gz ZAKAONRTRWRIJT-UHFFFAOYSA-N 1 2 159.185 0.953 50 0 ACAALO O=C1CC(=O)CC(c2c[nH]c[nH+]2)C1 100555557 343718914 /nfs/dbraw/zinc/71/89/14/343718914.db2.gz IUBZILGZPHWRRQ-UHFFFAOYSA-N 1 2 178.191 0.815 50 0 ACAALO O=C1CC(=O)CC(c2c[nH+]c[nH]2)C1 100555557 343718913 /nfs/dbraw/zinc/71/89/13/343718913.db2.gz IUBZILGZPHWRRQ-UHFFFAOYSA-N 1 2 178.191 0.815 50 0 ACAALO [NH3+]C1=CCC=C1 101167163 343722751 /nfs/dbraw/zinc/72/27/51/343722751.db2.gz CSFRWAKYVGIQMD-UHFFFAOYSA-N 1 2 80.110 0.988 50 0 ACAALO Cc1cc2[nH+]ccn2[nH]1 104680415 343734492 /nfs/dbraw/zinc/73/44/92/343734492.db2.gz YEJHFPBTDBQKNS-UHFFFAOYSA-N 1 2 121.143 0.971 50 0 ACAALO C[N@@H+]1CCc2noc(N)c2C1 107072895 343739703 /nfs/dbraw/zinc/73/97/03/343739703.db2.gz AFAKJSAXLNLVGG-UHFFFAOYSA-N 1 2 153.185 0.245 50 0 ACAALO C[N@H+]1CCc2noc(N)c2C1 107072895 343739704 /nfs/dbraw/zinc/73/97/04/343739704.db2.gz AFAKJSAXLNLVGG-UHFFFAOYSA-N 1 2 153.185 0.245 50 0 ACAALO COc1cc2[nH+]cnc(N)c2cc1N 113230002 343757664 /nfs/dbraw/zinc/75/76/64/343757664.db2.gz IMRSTHFYIIEOEA-UHFFFAOYSA-N 1 2 190.206 0.803 50 0 ACAALO C[N@H+](CCCO)CC(F)F 129237601 343846390 /nfs/dbraw/zinc/84/63/90/343846390.db2.gz XOBCXUBTYIPPLI-UHFFFAOYSA-N 1 2 153.172 0.566 50 0 ACAALO C[N@@H+](CCCO)CC(F)F 129237601 343846392 /nfs/dbraw/zinc/84/63/92/343846392.db2.gz XOBCXUBTYIPPLI-UHFFFAOYSA-N 1 2 153.172 0.566 50 0 ACAALO CCOC(=O)[C@@H]1C[C@@H](F)C[NH2+]1 140262495 343999099 /nfs/dbraw/zinc/99/90/99/343999099.db2.gz YRDIYVDGPRPFPX-RITPCOANSA-N 1 2 161.176 0.250 50 0 ACAALO Cn1ccnc1C1(F)C[NH2+]C1 156391738 344085548 /nfs/dbraw/zinc/08/55/48/344085548.db2.gz ZUBSUBWUMCXFOA-UHFFFAOYSA-N 1 2 155.176 0.188 50 0 ACAALO CCn1ccccc1=[NH2+] 196661288 344358376 /nfs/dbraw/zinc/35/83/76/344358376.db2.gz NRLXPVZIUXKQNM-UHFFFAOYSA-N 1 2 122.171 0.987 50 0 ACAALO FC[C@@H]1CC(F)(F)C[NH2+]1 211702545 344378524 /nfs/dbraw/zinc/37/85/24/344378524.db2.gz SGHYQSNGUFIVAS-BYPYZUCNSA-N 1 2 139.120 0.953 50 0 ACAALO COC(=O)[C@@H]1C[NH2+]CC1(F)F 215515429 344389556 /nfs/dbraw/zinc/38/95/56/344389556.db2.gz AOIBLFGAAQOEJP-BYPYZUCNSA-N 1 2 165.139 0.014 50 0 ACAALO COC(=O)[C@H]1C[NH2+]CC1(F)F 215515471 344389650 /nfs/dbraw/zinc/38/96/50/344389650.db2.gz AOIBLFGAAQOEJP-SCSAIBSYSA-N 1 2 165.139 0.014 50 0 ACAALO Cc1nc(C(F)(F)C[NH3+])n[nH]1 238850491 344823396 /nfs/dbraw/zinc/82/33/96/344823396.db2.gz BWWZXCGQOMWURJ-UHFFFAOYSA-N 1 2 162.143 0.164 50 0 in-vitro ACAALO O=c1ccn(-c2cc[nH+]cc2)[nH]1 306278178 345165026 /nfs/dbraw/zinc/16/50/26/345165026.db2.gz PNBRASLHLCHSEL-UHFFFAOYSA-N 1 2 161.164 0.561 50 0 ACAALO CCOC(F)(F)C[NH2+]C 618255090 347187858 /nfs/dbraw/zinc/18/78/58/347187858.db2.gz WWXGRUGFEQKGSG-UHFFFAOYSA-N 1 2 139.145 0.835 50 0 ACAALO OC[C@H]1C[C@@H]1c1c[nH]c[nH+]1 3020 351268233 /nfs/dbraw/zinc/26/82/33/351268233.db2.gz KMDZFMSQTWOMRO-RITPCOANSA-N 1 2 138.170 0.506 50 0 in-vitro ACAALO OC[C@H]1C[C@@H]1c1c[nH+]c[nH]1 3020 351268235 /nfs/dbraw/zinc/26/82/35/351268235.db2.gz KMDZFMSQTWOMRO-RITPCOANSA-N 1 2 138.170 0.506 50 0 in-vitro ACAALO CCOCc1c[nH+]c(C)nc1N 1673576 351293190 /nfs/dbraw/zinc/29/31/90/351293190.db2.gz KEYFHYRXUHGMLW-UHFFFAOYSA-N 1 2 167.212 0.904 50 0 in-vitro ACAALO OCc1ccc2[nH+]ccn2c1 3880855 351322778 /nfs/dbraw/zinc/32/27/78/351322778.db2.gz IEOADZOTWIMSMC-UHFFFAOYSA-N 1 2 148.165 0.827 50 0 ACAALO OC[C@@H]1C[C@H]1c1c[nH]c[nH+]1 3943288 351323513 /nfs/dbraw/zinc/32/35/13/351323513.db2.gz KMDZFMSQTWOMRO-NTSWFWBYSA-N 1 2 138.170 0.506 50 0 in-vitro ACAALO OC[C@@H]1C[C@H]1c1c[nH+]c[nH]1 3943288 351323517 /nfs/dbraw/zinc/32/35/17/351323517.db2.gz KMDZFMSQTWOMRO-NTSWFWBYSA-N 1 2 138.170 0.506 50 0 in-vitro ACAALO C[NH2+]CC(=O)OC(C)(C)C 4899554 351335911 /nfs/dbraw/zinc/33/59/11/351335911.db2.gz MYKMOIQAHCMLIR-UHFFFAOYSA-N 1 2 145.202 0.548 50 0 in-vitro ACAALO C[C@H](CO)n1cc[nH+]c1 5115934 351338376 /nfs/dbraw/zinc/33/83/76/351338376.db2.gz ZEMKCDHZMTZUKJ-ZCFIWIBFSA-N 1 2 126.159 0.436 50 0 ACAALO c1cn(Cn2cc[nH+]c2)cn1 5117644 351338479 /nfs/dbraw/zinc/33/84/79/351338479.db2.gz UYHHYFDKCLECEJ-UHFFFAOYSA-N 1 2 148.169 0.585 50 0 ACAALO c1cc2[nH+]ccn2[nH]1 5117052 351338672 /nfs/dbraw/zinc/33/86/72/351338672.db2.gz SPMVOOSTCPEXEO-UHFFFAOYSA-N 1 2 107.116 0.662 50 0 ACAALO CC(C)C(=O)NC1=[NH+]CCS1 5380276 351342713 /nfs/dbraw/zinc/34/27/13/351342713.db2.gz XDGOYESCWFXDAE-UHFFFAOYSA-N 1 2 172.253 0.861 50 0 ACAALO CN(C)c1nc(N)[nH+]c(C2CC2)n1 6830343 351353464 /nfs/dbraw/zinc/35/34/64/351353464.db2.gz SFPXQYOZUGOKSD-UHFFFAOYSA-N 1 2 179.227 0.397 50 0 in-vitro ACAALO CN(C)c1nc(N)nc(C2CC2)[nH+]1 6830343 351353469 /nfs/dbraw/zinc/35/34/69/351353469.db2.gz SFPXQYOZUGOKSD-UHFFFAOYSA-N 1 2 179.227 0.397 50 0 in-vitro ACAALO c1cc2c[nH+]cnc2[nH]1 6862802 351353920 /nfs/dbraw/zinc/35/39/20/351353920.db2.gz JJTNLWSCFYERCK-UHFFFAOYSA-N 1 2 119.127 0.958 50 0 in-vitro ACAALO c1cnc(-n2cc[nH+]c2)nc1 7991023 351354729 /nfs/dbraw/zinc/35/47/29/351354729.db2.gz WQMHSYISOHEFSU-UHFFFAOYSA-N 1 2 146.153 0.662 50 0 ACAALO OCCc1cn2ccccc2[nH+]1 9238530 351358850 /nfs/dbraw/zinc/35/88/50/351358850.db2.gz NABLPDCMGZSJNQ-UHFFFAOYSA-N 1 2 162.192 0.869 50 0 in-vitro ACAALO OCc1c[nH+]c2ccccn12 19091580 351387535 /nfs/dbraw/zinc/38/75/35/351387535.db2.gz SWAGAGZXOOYJDS-UHFFFAOYSA-N 1 2 148.165 0.827 50 0 in-vitro ACAALO c1coc([C@H]2COCC[NH2+]2)c1 11803292 351360885 /nfs/dbraw/zinc/36/08/85/351360885.db2.gz ZWKYZQSUEWJTLX-SSDOTTSWSA-N 1 2 153.181 0.941 50 0 in-vitro ACAALO c1coc([C@@H]2COCC[NH2+]2)c1 11803290 351360972 /nfs/dbraw/zinc/36/09/72/351360972.db2.gz ZWKYZQSUEWJTLX-ZETCQYMHSA-N 1 2 153.181 0.941 50 0 in-vitro ACAALO CCOc1cc(N)[nH+]c(N)n1 12344003 351363243 /nfs/dbraw/zinc/36/32/43/351363243.db2.gz MMTAQMVXGXVICH-UHFFFAOYSA-N 1 2 154.173 0.040 50 0 ACAALO CCOC(=O)Cc1c[nH+]c[nH]1 14516314 351373922 /nfs/dbraw/zinc/37/39/22/351373922.db2.gz SCAZVAQQRCZSRZ-UHFFFAOYSA-N 1 2 154.169 0.515 50 0 ACAALO CCOC(=O)Cc1c[nH]c[nH+]1 14516314 351373927 /nfs/dbraw/zinc/37/39/27/351373927.db2.gz SCAZVAQQRCZSRZ-UHFFFAOYSA-N 1 2 154.169 0.515 50 0 ACAALO OCCCn1cc[nH+]c1 15443523 351378883 /nfs/dbraw/zinc/37/88/83/351378883.db2.gz RYZVYLGJZFNBND-UHFFFAOYSA-N 1 2 126.159 0.266 50 0 in-vitro ACAALO CCOCn1cc[nH+]c1 16677898 351379733 /nfs/dbraw/zinc/37/97/33/351379733.db2.gz VAJJXKGFPILYBO-UHFFFAOYSA-N 1 2 126.159 0.877 50 0 ACAALO O[C@H]1CCc2[nH+]c[nH]c2C1 18563049 351386622 /nfs/dbraw/zinc/38/66/22/351386622.db2.gz UBGFAVGDVCIHSN-YFKPBYRVSA-N 1 2 138.170 0.259 50 0 ACAALO O[C@@H]1CCc2[nH+]c[nH]c2C1 18563047 351386329 /nfs/dbraw/zinc/38/63/29/351386329.db2.gz UBGFAVGDVCIHSN-RXMQYKEDSA-N 1 2 138.170 0.259 50 0 ACAALO OCCNc1cccc[nH+]1 19093674 351387820 /nfs/dbraw/zinc/38/78/20/351387820.db2.gz UYLOQLKUWBXBBN-UHFFFAOYSA-N 1 2 138.170 0.486 50 0 in-vitro ACAALO c1ccc(NCn2cncn2)[nH+]c1 19299974 351388581 /nfs/dbraw/zinc/38/85/81/351388581.db2.gz PCXLFDYHBHKQHP-UHFFFAOYSA-N 1 2 175.195 0.743 50 0 aggregator ACAALO CC[C@@H](C)[NH2+]CC(=O)OC 19885673 351397629 /nfs/dbraw/zinc/39/76/29/351397629.db2.gz QEMXYWYERUMIEN-ZCFIWIBFSA-N 1 2 145.202 0.548 50 0 in-vitro ACAALO S=c1[nH]nc(C[NH+]2CCCC2)o1 20267877 351402457 /nfs/dbraw/zinc/40/24/57/351402457.db2.gz GLZYSXWJRVDFFL-UHFFFAOYSA-N 1 2 185.252 0.954 50 0 ACAALO OCc1c[nH+]c2n1CCC2 20358128 351404538 /nfs/dbraw/zinc/40/45/38/351404538.db2.gz BDQHFHMDXRFNGB-UHFFFAOYSA-N 1 2 138.170 0.322 50 0 ACAALO O[C@H](C[NH+]1CCOCC1)C(F)(F)F 20404997 351404386 /nfs/dbraw/zinc/40/43/86/351404386.db2.gz VOUSLDPVOVQWAD-ZCFIWIBFSA-N 1 2 199.172 0.242 50 0 ACAALO OCc1c[nH+]c2n1CCCC2 20358129 351404432 /nfs/dbraw/zinc/40/44/32/351404432.db2.gz NTZVOVYOGGNSRT-UHFFFAOYSA-N 1 2 152.197 0.712 50 0 ACAALO OCCCNc1cccc[nH+]1 20561955 351406147 /nfs/dbraw/zinc/40/61/47/351406147.db2.gz QTTQBQLTBUGHCD-UHFFFAOYSA-N 1 2 152.197 0.876 50 0 in-vitro ACAALO C[C@@H]1C[N@@H+](C2CC2)CC1=O 20776072 351407446 /nfs/dbraw/zinc/40/74/46/351407446.db2.gz NZQACTFKFSQQDY-ZCFIWIBFSA-N 1 2 139.198 0.670 50 0 in-vitro ACAALO C[C@@H]1C[N@H+](C2CC2)CC1=O 20776072 351407450 /nfs/dbraw/zinc/40/74/50/351407450.db2.gz NZQACTFKFSQQDY-ZCFIWIBFSA-N 1 2 139.198 0.670 50 0 in-vitro ACAALO c1cc2c(c[nH+]1)NCCO2 24190273 351415920 /nfs/dbraw/zinc/41/59/20/351415920.db2.gz HKSOYMJNDHHYEI-UHFFFAOYSA-N 1 2 136.154 0.886 50 0 in-vitro ACAALO C[C@@H]1CC(=O)C[N@@H+]1C1CC1 23846258 351416073 /nfs/dbraw/zinc/41/60/73/351416073.db2.gz MHLOEXHFYNRNTA-ZCFIWIBFSA-N 1 2 139.198 0.812 50 0 in-vitro ACAALO C[C@@H]1CC(=O)C[N@H+]1C1CC1 23846258 351416077 /nfs/dbraw/zinc/41/60/77/351416077.db2.gz MHLOEXHFYNRNTA-ZCFIWIBFSA-N 1 2 139.198 0.812 50 0 in-vitro ACAALO OCc1c[nH]c2nc[nH+]cc12 24729941 351416955 /nfs/dbraw/zinc/41/69/55/351416955.db2.gz BMVWTCXCUPEXEA-UHFFFAOYSA-N 1 2 149.153 0.450 50 0 ACAALO Oc1cccnc1C[NH+]1CCOCC1 25628797 351418247 /nfs/dbraw/zinc/41/82/47/351418247.db2.gz PEWUSTTWOZGBLR-UHFFFAOYSA-N 1 2 194.234 0.619 50 0 ACAALO O=NN1CCn2cc[nH+]c2C1 30677778 351421684 /nfs/dbraw/zinc/42/16/84/351421684.db2.gz SDQPBIDYLCHJKC-UHFFFAOYSA-N 1 2 152.157 0.380 50 0 ACAALO CC(C)C12CN3CC(C[N@H+](C3)C1)C2=O 32124041 351425825 /nfs/dbraw/zinc/42/58/25/351425825.db2.gz LPOFWVIIXMGCNS-UHFFFAOYSA-N 1 2 194.278 0.416 50 0 biogenic ACAALO CC(C)C12CN3CC(C[N@@H+](C3)C1)C2=O 32124041 351425830 /nfs/dbraw/zinc/42/58/30/351425830.db2.gz LPOFWVIIXMGCNS-UHFFFAOYSA-N 1 2 194.278 0.416 50 0 biogenic ACAALO OCc1ccc(-n2cc[nH+]c2)nc1 34247755 351436808 /nfs/dbraw/zinc/43/68/08/351436808.db2.gz NOXMQACPPMNESW-UHFFFAOYSA-N 1 2 175.191 0.760 50 0 in-vitro ACAALO C[C@@H](O)c1[nH]cc[nH+]1 34448613 351439856 /nfs/dbraw/zinc/43/98/56/351439856.db2.gz SQFWQHCKCDSOJK-SCSAIBSYSA-N 1 2 112.132 0.463 50 0 in-vitro ACAALO CC(C)(O)c1[nH]cc[nH+]1 34474932 351441279 /nfs/dbraw/zinc/44/12/79/351441279.db2.gz CJYJVIFSBZSJBN-UHFFFAOYSA-N 1 2 126.159 0.637 50 0 in-vitro ACAALO OCc1ccn2cc[nH+]c2c1 34617701 351444454 /nfs/dbraw/zinc/44/44/54/351444454.db2.gz JYVLKIIQYXAJSZ-UHFFFAOYSA-N 1 2 148.165 0.827 50 0 in-vitro ACAALO Cn1cc[nH+]c1CSCCO 35611771 351452236 /nfs/dbraw/zinc/45/22/36/351452236.db2.gz HAXVMBFSZXTNAE-UHFFFAOYSA-N 1 2 172.253 0.646 50 0 ACAALO OCCCCn1cc[nH+]c1 35650035 351452290 /nfs/dbraw/zinc/45/22/90/351452290.db2.gz OWINPXLCNDSIRM-UHFFFAOYSA-N 1 2 140.186 0.656 50 0 ACAALO OCc1cccc2[nH+]ccn12 38282085 351480251 /nfs/dbraw/zinc/48/02/51/351480251.db2.gz HTTSIZUFZZFCTK-UHFFFAOYSA-N 1 2 148.165 0.827 50 0 in-vitro ACAALO c1cc2[nH+]ccn2cn1 38792174 351483269 /nfs/dbraw/zinc/48/32/69/351483269.db2.gz PQWQQQGKMHENOC-UHFFFAOYSA-N 1 2 119.127 0.729 50 0 in-vitro ACAALO c1cnn(-c2cc[nH+]cc2)n1 39050740 351484773 /nfs/dbraw/zinc/48/47/73/351484773.db2.gz FYVOPIHVUCRQRO-UHFFFAOYSA-N 1 2 146.153 0.662 50 0 ACAALO C[C@@H](O)c1cc[nH+]c(N)c1 39325625 351501394 /nfs/dbraw/zinc/50/13/94/351501394.db2.gz GCMMYIYEKSCNRT-RXMQYKEDSA-N 1 2 138.170 0.717 50 0 in-vitro ACAALO CC(C)=CC[N@@H+]1CCNC(=O)C1 39990587 351504150 /nfs/dbraw/zinc/50/41/50/351504150.db2.gz QYFHMDHOIMNQQA-UHFFFAOYSA-N 1 2 168.240 0.384 50 0 ACAALO CC(C)=CC[N@H+]1CCNC(=O)C1 39990587 351504153 /nfs/dbraw/zinc/50/41/53/351504153.db2.gz QYFHMDHOIMNQQA-UHFFFAOYSA-N 1 2 168.240 0.384 50 0 ACAALO c1nc([C@H]2CCCC[NH2+]2)no1 39947107 351504337 /nfs/dbraw/zinc/50/43/37/351504337.db2.gz KQAUEFLTGOYXCD-ZCFIWIBFSA-N 1 2 153.185 0.884 50 0 in-vitro ACAALO c1nc([C@@H]2CCCC[NH2+]2)no1 39947106 351504430 /nfs/dbraw/zinc/50/44/30/351504430.db2.gz KQAUEFLTGOYXCD-LURJTMIESA-N 1 2 153.185 0.884 50 0 in-vitro ACAALO OCc1ccnc(-n2cc[nH+]c2)c1 40879515 351511762 /nfs/dbraw/zinc/51/17/62/351511762.db2.gz WXTAYPNWKBJVCB-UHFFFAOYSA-N 1 2 175.191 0.760 50 0 in-vitro ACAALO c1n[nH]c([C@@H]2CCC[NH2+]2)n1 42041024 351519361 /nfs/dbraw/zinc/51/93/61/351519361.db2.gz IDGHNUZUCVZTLK-YFKPBYRVSA-N 1 2 138.174 0.229 50 0 ACAALO c1n[nH]c([C@H]2CCC[NH2+]2)n1 42041026 351520136 /nfs/dbraw/zinc/52/01/36/351520136.db2.gz IDGHNUZUCVZTLK-RXMQYKEDSA-N 1 2 138.174 0.229 50 0 ACAALO OCc1c[nH+]cn1C1CC1 42384360 351521336 /nfs/dbraw/zinc/52/13/36/351521336.db2.gz ACXJTLNSCOMIMP-UHFFFAOYSA-N 1 2 138.170 0.710 50 0 in-vitro ACAALO c1ccc2c(C3=[NH+]CCN3)[nH]nc2c1 47843912 351545665 /nfs/dbraw/zinc/54/56/65/351545665.db2.gz GGHWNKILOXEEOE-UHFFFAOYSA-N 1 2 186.218 0.913 50 0 ACAALO c1ccc2c(C3=[NH+]CCN3)n[nH]c2c1 47843912 351545672 /nfs/dbraw/zinc/54/56/72/351545672.db2.gz GGHWNKILOXEEOE-UHFFFAOYSA-N 1 2 186.218 0.913 50 0 ACAALO CC(=O)NCc1ccc(N(C)C)[nH+]c1 48326019 351546063 /nfs/dbraw/zinc/54/60/63/351546063.db2.gz HRZVSXXHVKRZJJ-UHFFFAOYSA-N 1 2 193.250 0.784 50 0 ACAALO OC[C@@H]1CCC[N@@H+]1CC(F)F 50114135 351551365 /nfs/dbraw/zinc/55/13/65/351551365.db2.gz GQZMHXIIQNHRCZ-LURJTMIESA-N 1 2 165.183 0.708 50 0 ACAALO OC[C@@H]1CCC[N@H+]1CC(F)F 50114135 351551371 /nfs/dbraw/zinc/55/13/71/351551371.db2.gz GQZMHXIIQNHRCZ-LURJTMIESA-N 1 2 165.183 0.708 50 0 ACAALO OC[C@H]1CCC[N@@H+]1CC(F)F 50114134 351551789 /nfs/dbraw/zinc/55/17/89/351551789.db2.gz GQZMHXIIQNHRCZ-ZCFIWIBFSA-N 1 2 165.183 0.708 50 0 in-vitro ACAALO OC[C@H]1CCC[N@H+]1CC(F)F 50114134 351551792 /nfs/dbraw/zinc/55/17/92/351551792.db2.gz GQZMHXIIQNHRCZ-ZCFIWIBFSA-N 1 2 165.183 0.708 50 0 in-vitro ACAALO OCC1CC[NH+](CC(F)F)CC1 50104696 351552036 /nfs/dbraw/zinc/55/20/36/351552036.db2.gz FWNKYKFYKWRXJL-UHFFFAOYSA-N 1 2 179.210 0.956 50 0 in-vitro ACAALO O[C@H]1CCC[N@H+](Cc2ncccn2)C1 54462388 351572168 /nfs/dbraw/zinc/57/21/68/351572168.db2.gz WJHTWZMSCGMLAY-VIFPVBQESA-N 1 2 193.250 0.433 50 0 in-vitro ACAALO O[C@H]1CCC[N@@H+](Cc2ncccn2)C1 54462388 351572169 /nfs/dbraw/zinc/57/21/69/351572169.db2.gz WJHTWZMSCGMLAY-VIFPVBQESA-N 1 2 193.250 0.433 50 0 in-vitro ACAALO O[C@@H]1CCC[N@H+](Cc2ncccn2)C1 54462391 351572213 /nfs/dbraw/zinc/57/22/13/351572213.db2.gz WJHTWZMSCGMLAY-SECBINFHSA-N 1 2 193.250 0.433 50 0 in-vitro ACAALO O[C@@H]1CCC[N@@H+](Cc2ncccn2)C1 54462391 351572217 /nfs/dbraw/zinc/57/22/17/351572217.db2.gz WJHTWZMSCGMLAY-SECBINFHSA-N 1 2 193.250 0.433 50 0 in-vitro ACAALO O[C@H]1CCN(c2cccc[nH+]2)C1 61707294 351583618 /nfs/dbraw/zinc/58/36/18/351583618.db2.gz JAVUBKWZTRFGDS-QMMMGPOBSA-N 1 2 164.208 0.653 50 0 ACAALO O[C@@H]1CCN(c2cccc[nH+]2)C1 61707295 351583827 /nfs/dbraw/zinc/58/38/27/351583827.db2.gz JAVUBKWZTRFGDS-MRVPVSSYSA-N 1 2 164.208 0.653 50 0 ACAALO O[C@H]1CC[N@H+](CC(F)F)C1 61709080 351584015 /nfs/dbraw/zinc/58/40/15/351584015.db2.gz GLSFKVZLDBCSSQ-YFKPBYRVSA-N 1 2 151.156 0.318 50 0 in-vitro ACAALO O[C@H]1CC[N@@H+](CC(F)F)C1 61709080 351584017 /nfs/dbraw/zinc/58/40/17/351584017.db2.gz GLSFKVZLDBCSSQ-YFKPBYRVSA-N 1 2 151.156 0.318 50 0 in-vitro ACAALO OC[C@@H]1CC[C@H](C(F)(F)F)[NH2+]1 71372618 351610879 /nfs/dbraw/zinc/61/08/79/351610879.db2.gz UWDMCBJHCVCBFY-CRCLSJGQSA-N 1 2 169.146 0.662 50 0 ACAALO OC[C@H]1CC[C@H](C(F)(F)F)[NH2+]1 71372623 351610908 /nfs/dbraw/zinc/61/09/08/351610908.db2.gz UWDMCBJHCVCBFY-RFZPGFLSSA-N 1 2 169.146 0.662 50 0 ACAALO OC[C@@H]1CC[C@@H](C(F)(F)F)[NH2+]1 71372621 351610920 /nfs/dbraw/zinc/61/09/20/351610920.db2.gz UWDMCBJHCVCBFY-WHFBIAKZSA-N 1 2 169.146 0.662 50 0 ACAALO c1ncc(-n2cc[nH+]c2)cn1 72313903 351618766 /nfs/dbraw/zinc/61/87/66/351618766.db2.gz CMFLBNYJJCTWSD-UHFFFAOYSA-N 1 2 146.153 0.662 50 0 in-vitro ACAALO C[C@@H]1C[N@H+](C)CC1=O 74941678 351624304 /nfs/dbraw/zinc/62/43/04/351624304.db2.gz GKVSNVPJRHQGOZ-RXMQYKEDSA-N 1 2 113.160 0.137 50 0 in-vitro ACAALO C[C@@H]1C[N@@H+](C)CC1=O 74941678 351624305 /nfs/dbraw/zinc/62/43/05/351624305.db2.gz GKVSNVPJRHQGOZ-RXMQYKEDSA-N 1 2 113.160 0.137 50 0 in-vitro ACAALO C[C@@H]1CC(=O)C[N@@H+]1C 78210655 351626677 /nfs/dbraw/zinc/62/66/77/351626677.db2.gz WGNSIHQTQHENSN-RXMQYKEDSA-N 1 2 113.160 0.280 50 0 in-vitro ACAALO C[C@@H]1CC(=O)C[N@H+]1C 78210655 351626679 /nfs/dbraw/zinc/62/66/79/351626679.db2.gz WGNSIHQTQHENSN-RXMQYKEDSA-N 1 2 113.160 0.280 50 0 in-vitro ACAALO [NH3+]C1=CC=CCO1 78587988 351627723 /nfs/dbraw/zinc/62/77/23/351627723.db2.gz MCZFKEOPGMTKSA-UHFFFAOYSA-N 1 2 97.117 0.373 50 0 ACAALO OCc1cccn2cc[nH+]c12 80441792 351630823 /nfs/dbraw/zinc/63/08/23/351630823.db2.gz GXRHUJOMCLYOGR-UHFFFAOYSA-N 1 2 148.165 0.827 50 0 in-vitro ACAALO OCc1c[nH+]c2ccc(F)cn12 82694628 351641485 /nfs/dbraw/zinc/64/14/85/351641485.db2.gz PSGZRBNCNYSCEA-UHFFFAOYSA-N 1 2 166.155 0.966 50 0 in-vitro ACAALO OCC1CN(c2cccc[nH+]2)C1 84988352 351652000 /nfs/dbraw/zinc/65/20/00/351652000.db2.gz SDNHCHZORARLRY-UHFFFAOYSA-N 1 2 164.208 0.510 50 0 in-vitro ACAALO OCc1c[nH+]cn1CC(F)(F)F 85200048 351653207 /nfs/dbraw/zinc/65/32/07/351653207.db2.gz IVCFRVLWODKSFC-UHFFFAOYSA-N 1 2 180.129 0.938 50 0 in-vitro ACAALO CN([NH3+])CC(F)(F)F 87100562 351658833 /nfs/dbraw/zinc/65/88/33/351658833.db2.gz JCOQPYUXIULFIJ-UHFFFAOYSA-N 1 2 128.097 0.354 50 0 ACAALO C[C@@H]1CC(C)(C)CC(=O)C1(N)[NH3+] 87489467 351660093 /nfs/dbraw/zinc/66/00/93/351660093.db2.gz PUDIHSRGRLWCJO-ZCFIWIBFSA-N 1 2 170.256 0.625 50 0 ACAALO Cn1ccnc1C([NH3+])c1nccn1C 88077717 351660697 /nfs/dbraw/zinc/66/06/97/351660697.db2.gz CSHAWDNWYAETDR-UHFFFAOYSA-N 1 2 191.238 0.202 50 0 ACAALO c1[nH]c2c([nH+]1)CCOC2 88189916 351661835 /nfs/dbraw/zinc/66/18/35/351661835.db2.gz YXRQDZSLPRQXDD-UHFFFAOYSA-N 1 2 124.143 0.482 50 0 ACAALO OC[C@H]1CC[NH2+]CC1(F)F 95743397 351673362 /nfs/dbraw/zinc/67/33/62/351673362.db2.gz RDYYKMKTYDTFNJ-RXMQYKEDSA-N 1 2 151.156 0.224 50 0 in-vitro ACAALO OC[C@@H]1CC[NH2+]CC1(F)F 95743396 351673627 /nfs/dbraw/zinc/67/36/27/351673627.db2.gz RDYYKMKTYDTFNJ-YFKPBYRVSA-N 1 2 151.156 0.224 50 0 in-vitro ACAALO OC[C@@H]1CCC(F)(F)C[NH2+]1 96028419 351678116 /nfs/dbraw/zinc/67/81/16/351678116.db2.gz QWVVJRSBGLPYHF-YFKPBYRVSA-N 1 2 151.156 0.366 50 0 in-vitro ACAALO OC[C@H]1CCC(F)(F)C[NH2+]1 96028420 351678288 /nfs/dbraw/zinc/67/82/88/351678288.db2.gz QWVVJRSBGLPYHF-RXMQYKEDSA-N 1 2 151.156 0.366 50 0 in-vitro ACAALO OC[C@H]1C[NH2+]CC(F)(F)C1 96028422 351678307 /nfs/dbraw/zinc/67/83/07/351678307.db2.gz CVXFWRHHVYVMOJ-RXMQYKEDSA-N 1 2 151.156 0.224 50 0 in-vitro ACAALO OC[C@@H]1C[NH2+]CC(F)(F)C1 96028421 351678412 /nfs/dbraw/zinc/67/84/12/351678412.db2.gz CVXFWRHHVYVMOJ-YFKPBYRVSA-N 1 2 151.156 0.224 50 0 in-vitro ACAALO OC[C@H]1C[C@H]1c1c[nH]c[nH+]1 96301073 351680766 /nfs/dbraw/zinc/68/07/66/351680766.db2.gz KMDZFMSQTWOMRO-PHDIDXHHSA-N 1 2 138.170 0.506 50 0 in-vitro ACAALO OC[C@H]1C[C@H]1c1c[nH+]c[nH]1 96301073 351680768 /nfs/dbraw/zinc/68/07/68/351680768.db2.gz KMDZFMSQTWOMRO-PHDIDXHHSA-N 1 2 138.170 0.506 50 0 in-vitro ACAALO Cc1[nH+]c(CO)cn1C 114722074 351724236 /nfs/dbraw/zinc/72/42/36/351724236.db2.gz GBAJNMPJZPVBJK-UHFFFAOYSA-N 1 2 126.159 0.221 50 0 ACAALO OCc1cn2c([nH+]1)CCCC2 114741467 351724347 /nfs/dbraw/zinc/72/43/47/351724347.db2.gz JXGABCNWHINBSK-UHFFFAOYSA-N 1 2 152.197 0.712 50 0 in-vitro ACAALO C[N@@H+]1CC(=O)CC1(C)C 141686025 351746037 /nfs/dbraw/zinc/74/60/37/351746037.db2.gz FFMZNWQZSSNWHV-UHFFFAOYSA-N 1 2 127.187 0.670 50 0 ACAALO C[N@H+]1CC(=O)CC1(C)C 141686025 351746041 /nfs/dbraw/zinc/74/60/41/351746041.db2.gz FFMZNWQZSSNWHV-UHFFFAOYSA-N 1 2 127.187 0.670 50 0 ACAALO OCc1cc2c(c[nH+]1)CCCO2 142160914 351746106 /nfs/dbraw/zinc/74/61/06/351746106.db2.gz UIYTYTLGQUMERF-UHFFFAOYSA-N 1 2 165.192 0.899 50 0 ACAALO OCc1[nH+]ccc2c1OCCO2 145222512 351748524 /nfs/dbraw/zinc/74/85/24/351748524.db2.gz SRYDSVKMASXIBR-UHFFFAOYSA-N 1 2 167.164 0.345 50 0 ACAALO C[C@]1(NC(=O)C(F)(F)F)CC[NH2+]C1 230730874 351811396 /nfs/dbraw/zinc/81/13/96/351811396.db2.gz MDJLLTVYCBBNAV-LURJTMIESA-N 1 2 196.172 0.417 50 0 ACAALO C[C@@]1(NC(=O)C(F)(F)F)CC[NH2+]C1 230730872 351811443 /nfs/dbraw/zinc/81/14/43/351811443.db2.gz MDJLLTVYCBBNAV-ZCFIWIBFSA-N 1 2 196.172 0.417 50 0 ACAALO OCc1[nH+]cnc2[nH]ccc12 238668301 351823763 /nfs/dbraw/zinc/82/37/63/351823763.db2.gz IXLIHYTYGQZMTO-UHFFFAOYSA-N 1 2 149.153 0.450 50 0 in-vitro ACAALO OCc1cc2c[nH+]cnc2[nH]1 238682297 351823969 /nfs/dbraw/zinc/82/39/69/351823969.db2.gz MGFKDCGUSDBNKG-UHFFFAOYSA-N 1 2 149.153 0.450 50 0 ACAALO C[Si]1(C)CCN([NH3+])CC1 242688099 351828870 /nfs/dbraw/zinc/82/88/70/351828870.db2.gz VFTMUZFYRUNMJH-UHFFFAOYSA-N 1 2 144.294 0.884 50 0 ACAALO COC(=O)[C@@]1(C)C[C@H](F)C[NH2+]1 536948316 352188905 /nfs/dbraw/zinc/18/89/05/352188905.db2.gz LTESAWNYGZPAHM-CAHLUQPWSA-N 1 2 161.176 0.250 50 0 ACAALO COC(=O)[C@]1(C)C[C@@H](F)C[NH2+]1 536948319 352188996 /nfs/dbraw/zinc/18/89/96/352188996.db2.gz LTESAWNYGZPAHM-VDTYLAMSSA-N 1 2 161.176 0.250 50 0 ACAALO CC12CN3C[NH+](C1)CC(C)(C3)C2 19323033 371625346 /nfs/dbraw/zinc/62/53/46/371625346.db2.gz NQXCSESBQRVSNS-UHFFFAOYSA-N 1 2 166.268 0.991 50 0 biogenic ACAALO CCC12CN3C[N@H+](CC(C)(C3)C1=O)C2 19323700 371625674 /nfs/dbraw/zinc/62/56/74/371625674.db2.gz RQLFEUYSKUTDJS-UHFFFAOYSA-N 1 2 194.278 0.561 50 0 biogenic ACAALO CCC12CN3C[N@@H+](CC(C)(C3)C1=O)C2 19323700 371625681 /nfs/dbraw/zinc/62/56/81/371625681.db2.gz RQLFEUYSKUTDJS-UHFFFAOYSA-N 1 2 194.278 0.561 50 0 biogenic ACAALO C[C@@H]1C(=O)CC[N@H+]1C 59684491 371638509 /nfs/dbraw/zinc/63/85/09/371638509.db2.gz VEUYRZJQDCCKKP-RXMQYKEDSA-N 1 2 113.160 0.280 50 0 in-vitro ACAALO C[C@@H]1C(=O)CC[N@@H+]1C 59684491 371638516 /nfs/dbraw/zinc/63/85/16/371638516.db2.gz VEUYRZJQDCCKKP-RXMQYKEDSA-N 1 2 113.160 0.280 50 0 in-vitro ACAALO O=C1CC[NH+]([C@@H]2CCOC2)CC1 70072111 375321291 /nfs/dbraw/zinc/32/12/91/375321291.db2.gz FHJVGXFAUUAPNB-MRVPVSSYSA-N 1 2 169.224 0.440 50 0 ACAALO c1cn(C[C@@H]2CCOC2)c[nH+]1 70162745 375322116 /nfs/dbraw/zinc/32/21/16/375322116.db2.gz KVKKBNYHDZXQJS-QMMMGPOBSA-N 1 2 152.197 0.920 50 0 ACAALO OC1CN(c2cccc[nH+]2)C1 70838638 375339675 /nfs/dbraw/zinc/33/96/75/375339675.db2.gz XIAUMMVPCVOPGB-UHFFFAOYSA-N 1 2 150.181 0.263 50 0 ACAALO CC(=O)NCc1ccc[nH+]c1N(C)C 72280548 375343995 /nfs/dbraw/zinc/34/39/95/375343995.db2.gz ZOSPERRSEVFQLS-UHFFFAOYSA-N 1 2 193.250 0.784 50 0 ACAALO O[C@@H](Cn1cc[nH+]c1)C(F)(F)F 82680368 375370603 /nfs/dbraw/zinc/37/06/03/375370603.db2.gz HPXDNDMIZLIWCN-YFKPBYRVSA-N 1 2 180.129 0.806 50 0 ACAALO O[C@H](Cn1cc[nH+]c1)C(F)(F)F 82680369 375370625 /nfs/dbraw/zinc/37/06/25/375370625.db2.gz HPXDNDMIZLIWCN-RXMQYKEDSA-N 1 2 180.129 0.806 50 0 ACAALO COCC[NH+](CCF)CCF 407985818 375537837 /nfs/dbraw/zinc/53/78/37/375537837.db2.gz MBKJMNHZEFGKRY-UHFFFAOYSA-N 1 2 167.199 0.874 50 0 ACAALO COC(=O)[C@@H]1[NH2+]CC12CCCC2 521398713 375538909 /nfs/dbraw/zinc/53/89/09/375538909.db2.gz VYZGGBCASPWKOT-ZETCQYMHSA-N 1 2 169.224 0.692 50 0 in-vitro ACAALO COC(=O)[C@H]1[NH2+]CC12CCCC2 521398712 375539230 /nfs/dbraw/zinc/53/92/30/375539230.db2.gz VYZGGBCASPWKOT-SSDOTTSWSA-N 1 2 169.224 0.692 50 0 in-vitro ACAALO [NH3+]CCNc1cc(C(=O)[O-])cc[nH+]1 38342322 409342258 /nfs/dbraw/zinc/34/22/58/409342258.db2.gz WQHDTYZYNBRREF-UHFFFAOYSA-N 1 2 181.195 0.150 50 0 ACAALO c1cnc(-n2cc[nH+]c2)cn1 59705344 409398330 /nfs/dbraw/zinc/39/83/30/409398330.db2.gz WIVMRJUXSGKZRU-UHFFFAOYSA-N 1 2 146.153 0.662 50 0 ACAALO Cc1nc(C[N@@H+]2CCC[C@H](O)C2)co1 306696312 409583196 /nfs/dbraw/zinc/58/31/96/409583196.db2.gz XEPIRXAIJAXXNU-JTQLQIEISA-N 1 2 196.250 0.940 50 0 ACAALO Cc1nc(C[N@H+]2CCC[C@H](O)C2)co1 306696312 409583200 /nfs/dbraw/zinc/58/32/00/409583200.db2.gz XEPIRXAIJAXXNU-JTQLQIEISA-N 1 2 196.250 0.940 50 0 ACAALO Cc1nc(C[N@@H+]2CCC[C@@H](O)C2)co1 306838324 409595580 /nfs/dbraw/zinc/59/55/80/409595580.db2.gz XEPIRXAIJAXXNU-SNVBAGLBSA-N 1 2 196.250 0.940 50 0 ACAALO Cc1nc(C[N@H+]2CCC[C@@H](O)C2)co1 306838324 409595585 /nfs/dbraw/zinc/59/55/85/409595585.db2.gz XEPIRXAIJAXXNU-SNVBAGLBSA-N 1 2 196.250 0.940 50 0 ACAALO Cc1nc(C[NH+]2CCC(O)CC2)co1 307199990 409626748 /nfs/dbraw/zinc/62/67/48/409626748.db2.gz BWYUFNGSFQVLPW-UHFFFAOYSA-N 1 2 196.250 0.940 50 0 ACAALO CN1CCC[C@H]1C[NH2+]Cc1ccon1 386477530 409937858 /nfs/dbraw/zinc/93/78/58/409937858.db2.gz VWKICHXCABLMGC-JTQLQIEISA-N 1 2 195.266 0.858 50 0 ACAALO CN1CCC[C@@H]1C[NH2+]Cc1ccon1 386477533 409938300 /nfs/dbraw/zinc/93/83/00/409938300.db2.gz VWKICHXCABLMGC-SNVBAGLBSA-N 1 2 195.266 0.858 50 0 ACAALO CC(C)(CO)n1cc[nH+]c1 60312286 519282994 /nfs/dbraw/zinc/28/29/94/519282994.db2.gz ZPSDEGWZSDRWKO-UHFFFAOYSA-N 1 2 140.186 0.611 50 0 ACAALO CCOC(F)(F)C[NH3+] 82637816 629934441 /nfs/dbraw/zinc/93/44/41/629934441.db2.gz LAXBTCLZVXGWQQ-UHFFFAOYSA-N 1 2 125.118 0.574 50 0 ACAALO CCOC(=O)c1n[nH]c([C@H](C)[NH3+])n1 85443488 521598838 /nfs/dbraw/zinc/59/88/38/521598838.db2.gz HWLKMZIIBQRNQM-BYPYZUCNSA-N 1 2 184.199 0.001 50 0 ACAALO CCOC(=O)c1n[nH]c([C@H](C)[NH2+]C)n1 85443396 521598979 /nfs/dbraw/zinc/59/89/79/521598979.db2.gz KAPGXFOZMKUWDP-YFKPBYRVSA-N 1 2 198.226 0.262 50 0 ACAALO CCOC(=O)c1n[nH]c([C@@H](C)[NH2+]C)n1 85443394 521599057 /nfs/dbraw/zinc/59/90/57/521599057.db2.gz KAPGXFOZMKUWDP-RXMQYKEDSA-N 1 2 198.226 0.262 50 0 ACAALO CCOC(=O)c1n[nH]c([C@@H](C)[NH3+])n1 85443486 521599311 /nfs/dbraw/zinc/59/93/11/521599311.db2.gz HWLKMZIIBQRNQM-SCSAIBSYSA-N 1 2 184.199 0.001 50 0 ACAALO CC(C)(C)OC(=O)Cn1c[nH+]c(N)c1 950757157 631156204 /nfs/dbraw/zinc/15/62/04/631156204.db2.gz BVAWQXDFJUWZFZ-UHFFFAOYSA-N 1 2 197.238 0.807 50 0 ACAALO C[C@](O)(C(=[NH2+])NO)C(F)(F)F 958527992 631163397 /nfs/dbraw/zinc/16/33/97/631163397.db2.gz KSOGZXARZZEITA-VKHMYHEASA-N 1 2 172.106 0.256 50 0 ACAALO C[C@@](O)(C(=[NH2+])NO)C(F)(F)F 958527985 631163558 /nfs/dbraw/zinc/16/35/58/631163558.db2.gz KSOGZXARZZEITA-GSVOUGTGSA-N 1 2 172.106 0.256 50 0 ACAALO Oc1ccc(N2CCOCC2)[nH+]c1 168076011 526351574 /nfs/dbraw/zinc/35/15/74/526351574.db2.gz NEMRCIFLMRTCKW-UHFFFAOYSA-N 1 2 180.207 0.624 50 0 ACAALO Oc1ccc[nH+]c1N1CCOCC1 238728419 526375274 /nfs/dbraw/zinc/37/52/74/526375274.db2.gz YCPBTAKHXHNBFE-UHFFFAOYSA-N 1 2 180.207 0.624 50 0 ACAALO c1cn(C[C@H]2CCOC2)c[nH+]1 70162746 526535282 /nfs/dbraw/zinc/53/52/82/526535282.db2.gz KVKKBNYHDZXQJS-MRVPVSSYSA-N 1 2 152.197 0.920 50 0 ACAALO O=C1CC[NH+]([C@H]2CCOC2)CC1 70072112 526988145 /nfs/dbraw/zinc/98/81/45/526988145.db2.gz FHJVGXFAUUAPNB-QMMMGPOBSA-N 1 2 169.224 0.440 50 0 ACAALO O=C1C[NH2+]CCN1c1ccccc1 95082630 527012078 /nfs/dbraw/zinc/01/20/78/527012078.db2.gz YWUNGYFXNDOGNZ-UHFFFAOYSA-N 1 2 176.219 0.623 50 0 in-vitro ACAALO O=C1C[NH2+]CCN1c1cccc(F)c1 70651347 527012475 /nfs/dbraw/zinc/01/24/75/527012475.db2.gz ZJDYAQQZZRVJQS-UHFFFAOYSA-N 1 2 194.209 0.762 50 0 in-vitro ACAALO O=C1C[NH2+]CCN1c1ccccn1 96068521 527012595 /nfs/dbraw/zinc/01/25/95/527012595.db2.gz YAXQKAGUVNHYNL-UHFFFAOYSA-N 1 2 177.207 0.018 50 0 ACAALO O=C1C[NH2+]CCN1c1ccc(F)cc1 70651348 527012775 /nfs/dbraw/zinc/01/27/75/527012775.db2.gz CRJMGHCZJHTTKV-UHFFFAOYSA-N 1 2 194.209 0.762 50 0 ACAALO O=S1(=O)CC[NH2+]CCC12CCC2 306524209 527308219 /nfs/dbraw/zinc/30/82/19/527308219.db2.gz XSNJHANIIPGHGB-UHFFFAOYSA-N 1 2 189.280 0.317 50 0 ACAALO Nc1cccc(N2CC[NH2+]CC2=O)c1 95896277 527518520 /nfs/dbraw/zinc/51/85/20/527518520.db2.gz PGUYPEBXXBSLCE-UHFFFAOYSA-N 1 2 191.234 0.205 50 0 in-vitro ACAALO Nc1c[nH+]cc(N2CCOCC2)c1 84445424 527537158 /nfs/dbraw/zinc/53/71/58/527537158.db2.gz TVGCAYIDIYNKBW-UHFFFAOYSA-N 1 2 179.223 0.500 50 0 ACAALO