smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(C[C@@H]([NH3+])C[NH3+])cc1 44477146 537848516 /nfs/dbraw/zinc/84/85/16/537848516.db2.gz JVZRSGPFDCTLSM-SNVBAGLBSA-N 2 2 164.252 0.824 40 0 ACABLP Cc1ccc(C[C@H]([NH3+])C[NH3+])cc1 44477143 537846519 /nfs/dbraw/zinc/84/65/19/537846519.db2.gz JVZRSGPFDCTLSM-JTQLQIEISA-N 2 2 164.252 0.824 40 0 ACABLP C[NH+](C)[C@@H]1CC[NH2+]C[C@H]1F 107272499 537959000 /nfs/dbraw/zinc/95/90/00/537959000.db2.gz ZEHOSWZYOYLIAL-RNFRBKRXSA-N 2 2 146.209 0.248 40 0 ACABLP C[NH+](C)[C@H]1CC[NH2+]C[C@H]1F 107272502 537959580 /nfs/dbraw/zinc/95/95/80/537959580.db2.gz ZEHOSWZYOYLIAL-RQJHMYQMSA-N 2 2 146.209 0.248 40 0 ACABLP CC(C)[N@@H+]1CC[C@@H]([NH3+])[C@H](F)C1 200321322 538183217 /nfs/dbraw/zinc/18/32/17/538183217.db2.gz WHUGASPCEPXQQM-HTQZYQBOSA-N 2 2 160.236 0.766 40 0 ACABLP CC(C)[N@H+]1CC[C@@H]([NH3+])[C@H](F)C1 200321322 538183222 /nfs/dbraw/zinc/18/32/22/538183222.db2.gz WHUGASPCEPXQQM-HTQZYQBOSA-N 2 2 160.236 0.766 40 0 ACABLP CC(C)[N@@H+]1CC[C@H]([NH3+])[C@H](F)C1 200321286 538183678 /nfs/dbraw/zinc/18/36/78/538183678.db2.gz WHUGASPCEPXQQM-SFYZADRCSA-N 2 2 160.236 0.766 40 0 ACABLP CC(C)[N@H+]1CC[C@H]([NH3+])[C@H](F)C1 200321286 538183686 /nfs/dbraw/zinc/18/36/86/538183686.db2.gz WHUGASPCEPXQQM-SFYZADRCSA-N 2 2 160.236 0.766 40 0 ACABLP CC[NH+](CC)[C@H]1C[NH2+]CC[C@@]1(C)O 300836889 538295522 /nfs/dbraw/zinc/29/55/22/538295522.db2.gz DMKKJQRJDJYTFA-VHSXEESVSA-N 2 2 186.299 0.441 40 0 ACABLP CC[NH+](CC)[C@@H]1C[NH2+]CC[C@@]1(C)O 300836885 538296065 /nfs/dbraw/zinc/29/60/65/538296065.db2.gz DMKKJQRJDJYTFA-NXEZZACHSA-N 2 2 186.299 0.441 40 0 ACABLP CC[NH+](CC)[C@H]1C[NH2+]CC[C@]1(C)O 300836887 538296129 /nfs/dbraw/zinc/29/61/29/538296129.db2.gz DMKKJQRJDJYTFA-UWVGGRQHSA-N 2 2 186.299 0.441 40 0 ACABLP CC[NH+](CC)[C@@H]1C[NH2+]CC[C@]1(C)O 300836891 538296311 /nfs/dbraw/zinc/29/63/11/538296311.db2.gz DMKKJQRJDJYTFA-ZJUUUORDSA-N 2 2 186.299 0.441 40 0 ACABLP Cc1cc(-n2cc[nH+]c2)nc(NN)[nH+]1 87867014 541303394 /nfs/dbraw/zinc/30/33/94/541303394.db2.gz RNWXJXVKEFSOTO-UHFFFAOYSA-N 2 2 190.210 0.256 40 0 ACABLP C[NH+](C)CCc1[nH]cc[nH+]1 39132818 571997211 /nfs/dbraw/zinc/99/72/11/571997211.db2.gz MBJUWIMKTGMPRF-UHFFFAOYSA-N 2 2 139.202 0.514 40 0 ACABLP C[C@@H](CC[NH+](C)C)[NH2+]C1COC1 82488421 572039242 /nfs/dbraw/zinc/03/92/42/572039242.db2.gz WJVAXMJUNORXKK-QMMMGPOBSA-N 2 2 172.272 0.315 40 0 ACABLP C[C@H](CC[NH+](C)C)[NH2+]C1COC1 82488422 572040953 /nfs/dbraw/zinc/04/09/53/572040953.db2.gz WJVAXMJUNORXKK-MRVPVSSYSA-N 2 2 172.272 0.315 40 0 ACABLP C[N@@H+]1CC[C@]12CCC[NH2+]C2 104679813 573177843 /nfs/dbraw/zinc/17/78/43/573177843.db2.gz VIBRAJGBBSHHEB-QMMMGPOBSA-N 2 2 140.230 0.444 40 0 ACABLP C[N@H+]1CC[C@]12CCC[NH2+]C2 104679813 573177847 /nfs/dbraw/zinc/17/78/47/573177847.db2.gz VIBRAJGBBSHHEB-QMMMGPOBSA-N 2 2 140.230 0.444 40 0 ACABLP C[N@@H+]1CC[C@@]12CCC[NH2+]C2 104679810 573178752 /nfs/dbraw/zinc/17/87/52/573178752.db2.gz VIBRAJGBBSHHEB-MRVPVSSYSA-N 2 2 140.230 0.444 40 0 ACABLP C[N@H+]1CC[C@@]12CCC[NH2+]C2 104679810 573178757 /nfs/dbraw/zinc/17/87/57/573178757.db2.gz VIBRAJGBBSHHEB-MRVPVSSYSA-N 2 2 140.230 0.444 40 0 ACABLP C[N@@H+]1CC[C@@H]([NH2+]C2CC2)C1 61984462 486764096 /nfs/dbraw/zinc/76/40/96/486764096.db2.gz ZLPQXJJWUZUXAX-MRVPVSSYSA-N 2 2 140.230 0.443 40 0 ACABLP C[N@H+]1CC[C@@H]([NH2+]C2CC2)C1 61984462 486764100 /nfs/dbraw/zinc/76/41/00/486764100.db2.gz ZLPQXJJWUZUXAX-MRVPVSSYSA-N 2 2 140.230 0.443 40 0 ACABLP C[N@@H+]1CC[C@H]([NH2+]C2CC2)C1 61984461 486764876 /nfs/dbraw/zinc/76/48/76/486764876.db2.gz ZLPQXJJWUZUXAX-QMMMGPOBSA-N 2 2 140.230 0.443 40 0 ACABLP C[N@H+]1CC[C@H]([NH2+]C2CC2)C1 61984461 486764883 /nfs/dbraw/zinc/76/48/83/486764883.db2.gz ZLPQXJJWUZUXAX-QMMMGPOBSA-N 2 2 140.230 0.443 40 0 ACABLP C1C[NH2+][C@H]([NH+]2CCCC2)C1 78219881 1188776275 /nfs/dbraw/zinc/77/62/75/1188776275.db2.gz REXWLSPSBZTKRC-MRVPVSSYSA-N 2 2 140.230 0.792 40 0 ACABLP Nc1cccc(N2CC[NH2+]CC2)[nH+]1 39114088 132189439 /nfs/dbraw/zinc/18/94/39/132189439.db2.gz NNIRRALERIJINU-UHFFFAOYSA-N 2 2 178.239 0.073 40 0 ACABLP [NH3+]C[C@H]1CN(c2ccccc2)CC[NH2+]1 39115475 132189629 /nfs/dbraw/zinc/18/96/29/132189629.db2.gz MKCNTXJOEJEWRY-JTQLQIEISA-N 2 2 191.278 0.424 40 0 in-vitro ACABLP [NH3+]C[C@@H]1CN(c2ccccc2)CC[NH2+]1 39115474 132189648 /nfs/dbraw/zinc/18/96/48/132189648.db2.gz MKCNTXJOEJEWRY-SNVBAGLBSA-N 2 2 191.278 0.424 40 0 in-vitro ACABLP CC[C@@H](C[NH3+])c1c[nH+]c[nH]1 34075440 343109836 /nfs/dbraw/zinc/10/98/36/343109836.db2.gz ZZGGVEFCEXALSN-LURJTMIESA-N 2 2 139.202 0.862 40 0 ACABLP Cc1cccc([C@@H]([NH3+])C[NH3+])c1 35677073 343136513 /nfs/dbraw/zinc/13/65/13/343136513.db2.gz KSGIWSUMFUGARX-VIFPVBQESA-N 2 2 150.225 0.954 40 0 ACABLP C[NH+](C)CC[NH2+]C[C@@H]1CCCOC1 38045956 343183444 /nfs/dbraw/zinc/18/34/44/343183444.db2.gz RZASSNIUWLASCF-JTQLQIEISA-N 2 2 186.299 0.564 40 0 ACABLP C[N@@H+]1CC[C@H]([NH2+]C2CCOCC2)C1 42545483 343245586 /nfs/dbraw/zinc/24/55/86/343245586.db2.gz HOPHZIOKGSGCAC-JTQLQIEISA-N 2 2 184.283 0.459 40 0 ACABLP C[N@H+]1CC[C@H]([NH2+]C2CCOCC2)C1 42545483 343245587 /nfs/dbraw/zinc/24/55/87/343245587.db2.gz HOPHZIOKGSGCAC-JTQLQIEISA-N 2 2 184.283 0.459 40 0 ACABLP CC(C)[NH2+][C@H]1CC[N@H+](C)C1 42544414 343245732 /nfs/dbraw/zinc/24/57/32/343245732.db2.gz MZLMGWQXOIZRMW-QMMMGPOBSA-N 2 2 142.246 0.689 40 0 ACABLP CC(C)[NH2+][C@H]1CC[N@@H+](C)C1 42544414 343245733 /nfs/dbraw/zinc/24/57/33/343245733.db2.gz MZLMGWQXOIZRMW-QMMMGPOBSA-N 2 2 142.246 0.689 40 0 ACABLP C[NH2+][C@H](C[NH3+])c1ccc(OC)cc1 50269789 343280671 /nfs/dbraw/zinc/28/06/71/343280671.db2.gz QMHQCTSXFICLFV-SNVBAGLBSA-N 2 2 180.251 0.914 40 0 ACABLP C[N@@H+]1CCC[C@]2(C[NH2+]CCO2)C1 82400810 343601029 /nfs/dbraw/zinc/60/10/29/343601029.db2.gz CCIMEWLHGXLPAX-VIFPVBQESA-N 2 2 170.256 0.071 40 0 ACABLP C[N@H+]1C[C@@H]([NH3+])[C@H](c2ccco2)C1 82402981 343601287 /nfs/dbraw/zinc/60/12/87/343601287.db2.gz DAFADGMRUAPRMG-HTQZYQBOSA-N 2 2 166.224 0.636 40 0 ACABLP Cc1cc(C[NH2+]CC[NH3+])c(C)o1 85396633 343643162 /nfs/dbraw/zinc/64/31/62/343643162.db2.gz CIXFHSKMTAMZAN-UHFFFAOYSA-N 2 2 168.240 0.945 40 0 ACABLP C1CC1C[N@@H+]1C[C@@H]2C[NH2+]C[C@H](C1)O2 96252594 166085458 /nfs/dbraw/zinc/08/54/58/166085458.db2.gz QWLUBESBVNIZRC-AOOOYVTPSA-N 2 2 182.267 0.069 40 0 ACABLP C1CC1C[N@H+]1C[C@@H]2C[NH2+]C[C@H](C1)O2 96252594 166085461 /nfs/dbraw/zinc/08/54/61/166085461.db2.gz QWLUBESBVNIZRC-AOOOYVTPSA-N 2 2 182.267 0.069 40 0 ACABLP C1CC[NH+](CC[NH2+]C2CC2)C1 37395037 166092181 /nfs/dbraw/zinc/09/21/81/166092181.db2.gz ONKLCIBOLXECHK-UHFFFAOYSA-N 2 2 154.257 0.834 40 0 ACABLP C1C[N@@H+](CC2CC2)CC2(C[NH2+]C2)O1 96050996 166095528 /nfs/dbraw/zinc/09/55/28/166095528.db2.gz WLZZGNSIIIBTNX-UHFFFAOYSA-N 2 2 182.267 0.071 40 0 ACABLP C1C[N@H+](CC2CC2)CC2(C[NH2+]C2)O1 96050996 166095530 /nfs/dbraw/zinc/09/55/30/166095530.db2.gz WLZZGNSIIIBTNX-UHFFFAOYSA-N 2 2 182.267 0.071 40 0 ACABLP C1C[NH2+]C[C@]2(C1)CC[N@H+]2[C@H]1CCOC1 107736609 166098023 /nfs/dbraw/zinc/09/80/23/166098023.db2.gz TYPUUIFKFVUDQK-QWRGUYRKSA-N 2 2 196.294 0.603 40 0 ACABLP C1C[NH2+]C[C@]2(C1)CC[N@@H+]2[C@H]1CCOC1 107736609 166098025 /nfs/dbraw/zinc/09/80/25/166098025.db2.gz TYPUUIFKFVUDQK-QWRGUYRKSA-N 2 2 196.294 0.603 40 0 ACABLP C1C[NH2+]C[C@H]([NH2+]C2CC2)C1 43323583 166098555 /nfs/dbraw/zinc/09/85/55/166098555.db2.gz ZMIGJHHQCUHNJJ-MRVPVSSYSA-N 2 2 140.230 0.490 40 0 ACABLP C1C[NH2+]C[C@]2(C1)CC[N@H+]2[C@@H]1CCOC1 96050971 166098662 /nfs/dbraw/zinc/09/86/62/166098662.db2.gz TYPUUIFKFVUDQK-MNOVXSKESA-N 2 2 196.294 0.603 40 0 ACABLP C1C[NH2+]C[C@]2(C1)CC[N@@H+]2[C@@H]1CCOC1 96050971 166098664 /nfs/dbraw/zinc/09/86/64/166098664.db2.gz TYPUUIFKFVUDQK-MNOVXSKESA-N 2 2 196.294 0.603 40 0 ACABLP C1[NH2+]C[C@@H]2[C@H]1C[C@@H]1CC[N@@H+]21 238855944 166108222 /nfs/dbraw/zinc/10/82/22/166108222.db2.gz UHXHEZZUORBPBE-BIIVOSGPSA-N 2 2 138.214 0.052 40 0 ACABLP C1[NH2+]C[C@@H]2[C@H]1C[C@@H]1CC[N@H+]21 238855944 166108227 /nfs/dbraw/zinc/10/82/27/166108227.db2.gz UHXHEZZUORBPBE-BIIVOSGPSA-N 2 2 138.214 0.052 40 0 ACABLP C1CC([NH2+]C2CC[NH2+]CC2)CC[NH2+]1 71618113 166082673 /nfs/dbraw/zinc/08/26/73/166082673.db2.gz NPZCEZNJVRPFCM-UHFFFAOYSA-N 3 2 183.299 0.080 40 0 ACABLP CC(C)(C)OC(=O)[C@H]([NH3+])CC[NH3+] 64219640 166370270 /nfs/dbraw/zinc/37/02/70/166370270.db2.gz RTXHCGMQVKSQQC-ZCFIWIBFSA-N 2 2 174.244 0.004 40 0 ACABLP CC(C)(C)OC(=O)[C@@H]([NH3+])CC[NH3+] 64219642 166370888 /nfs/dbraw/zinc/37/08/88/166370888.db2.gz RTXHCGMQVKSQQC-LURJTMIESA-N 2 2 174.244 0.004 40 0 ACABLP CC(C)n1cc[nH+]c1CC[NH3+] 52304133 166650736 /nfs/dbraw/zinc/65/07/36/166650736.db2.gz WRIRILQQXZYQEY-UHFFFAOYSA-N 2 2 153.229 0.965 40 0 ACABLP CCC[NH2+][C@H]1CC[N@H+](C)C1 37240266 167003277 /nfs/dbraw/zinc/00/32/77/167003277.db2.gz BQILSFYFLPZTCU-QMMMGPOBSA-N 2 2 142.246 0.690 40 0 ACABLP CCC[NH2+][C@H]1CC[N@@H+](C)C1 37240266 167003279 /nfs/dbraw/zinc/00/32/79/167003279.db2.gz BQILSFYFLPZTCU-QMMMGPOBSA-N 2 2 142.246 0.690 40 0 ACABLP CCCc1[nH]c(CC[NH3+])c[nH+]1 62716580 167109599 /nfs/dbraw/zinc/10/95/99/167109599.db2.gz BZOGRWQAECSWHA-UHFFFAOYSA-N 2 2 153.229 0.863 40 0 ACABLP CCCc1[nH]cc(CC[NH3+])[nH+]1 62716580 167109609 /nfs/dbraw/zinc/10/96/09/167109609.db2.gz BZOGRWQAECSWHA-UHFFFAOYSA-N 2 2 153.229 0.863 40 0 ACABLP CCCn1cc[nH+]c1CC[NH3+] 52304130 167121217 /nfs/dbraw/zinc/12/12/17/167121217.db2.gz RHRAAGGEFPEBGZ-UHFFFAOYSA-N 2 2 153.229 0.794 40 0 ACABLP CC[NH+](CC)Cc1nc(C[NH3+])no1 16944066 167170597 /nfs/dbraw/zinc/17/05/97/167170597.db2.gz JMBPTHNWBWYVBC-UHFFFAOYSA-N 2 2 184.243 0.370 40 0 ACABLP CC[N@H+](CCO)C1CC[NH+](C)CC1 79405954 167182841 /nfs/dbraw/zinc/18/28/41/167182841.db2.gz NENXBJNSSMGUKE-UHFFFAOYSA-N 2 2 186.299 0.395 40 0 ACABLP CC[N@@H+](CCO)C1CC[NH+](C)CC1 79405954 167182842 /nfs/dbraw/zinc/18/28/42/167182842.db2.gz NENXBJNSSMGUKE-UHFFFAOYSA-N 2 2 186.299 0.395 40 0 ACABLP CC[N@@H+]1CCC[C@@H]([NH2+]C)C1 53201334 167206965 /nfs/dbraw/zinc/20/69/65/167206965.db2.gz KBDGONBZHXXCFY-MRVPVSSYSA-N 2 2 142.246 0.690 40 0 ACABLP CC[N@H+]1CCC[C@@H]([NH2+]C)C1 53201334 167206967 /nfs/dbraw/zinc/20/69/67/167206967.db2.gz KBDGONBZHXXCFY-MRVPVSSYSA-N 2 2 142.246 0.690 40 0 ACABLP CC[N@@H+]1CCC[C@H]([NH2+]C)C1 53201333 167209658 /nfs/dbraw/zinc/20/96/58/167209658.db2.gz KBDGONBZHXXCFY-QMMMGPOBSA-N 2 2 142.246 0.690 40 0 ACABLP CC[N@H+]1CCC[C@H]([NH2+]C)C1 53201333 167209660 /nfs/dbraw/zinc/20/96/60/167209660.db2.gz KBDGONBZHXXCFY-QMMMGPOBSA-N 2 2 142.246 0.690 40 0 ACABLP CC[N@@H+]1CC[C@@]2(C[NH2+]CCO2)C1 96526547 167217328 /nfs/dbraw/zinc/21/73/28/167217328.db2.gz MWIDZGGKEOHJCI-SECBINFHSA-N 2 2 170.256 0.071 40 0 ACABLP CC[N@H+]1CC[C@@]2(C[NH2+]CCO2)C1 96526547 167217330 /nfs/dbraw/zinc/21/73/30/167217330.db2.gz MWIDZGGKEOHJCI-SECBINFHSA-N 2 2 170.256 0.071 40 0 ACABLP CC[N@@H+]1CC[C@@H]([NH3+])[C@@H](F)C1 95774330 167219701 /nfs/dbraw/zinc/21/97/01/167219701.db2.gz LRIARRCQACXUJM-NKWVEPMBSA-N 2 2 146.209 0.377 40 0 ACABLP CC[N@H+]1CC[C@@H]([NH3+])[C@@H](F)C1 95774330 167219702 /nfs/dbraw/zinc/21/97/02/167219702.db2.gz LRIARRCQACXUJM-NKWVEPMBSA-N 2 2 146.209 0.377 40 0 ACABLP CC[N@@H+]1CCc2nc(NN)[nH+]cc2C1 49474158 167222759 /nfs/dbraw/zinc/22/27/59/167222759.db2.gz SXBHLWCVVHJOSX-UHFFFAOYSA-N 2 2 193.254 0.140 40 0 ACABLP CC[N@H+]1CCc2nc(NN)[nH+]cc2C1 49474158 167222762 /nfs/dbraw/zinc/22/27/62/167222762.db2.gz SXBHLWCVVHJOSX-UHFFFAOYSA-N 2 2 193.254 0.140 40 0 ACABLP CC[N@@H+]1CC[C@]2(C[NH2+]CCO2)C1 96526545 167223535 /nfs/dbraw/zinc/22/35/35/167223535.db2.gz MWIDZGGKEOHJCI-VIFPVBQESA-N 2 2 170.256 0.071 40 0 ACABLP CC[N@H+]1CC[C@]2(C[NH2+]CCO2)C1 96526545 167223537 /nfs/dbraw/zinc/22/35/37/167223537.db2.gz MWIDZGGKEOHJCI-VIFPVBQESA-N 2 2 170.256 0.071 40 0 ACABLP CC[N@@H+]1CC[C@H]([NH3+])[C@H](F)C1 95774331 167224213 /nfs/dbraw/zinc/22/42/13/167224213.db2.gz LRIARRCQACXUJM-RQJHMYQMSA-N 2 2 146.209 0.377 40 0 ACABLP CC[N@H+]1CC[C@H]([NH3+])[C@H](F)C1 95774331 167224214 /nfs/dbraw/zinc/22/42/14/167224214.db2.gz LRIARRCQACXUJM-RQJHMYQMSA-N 2 2 146.209 0.377 40 0 ACABLP CC[N@H+]1C[C@H]2[NH2+]CCC[C@@H]2C1 42684320 167226931 /nfs/dbraw/zinc/22/69/31/167226931.db2.gz FZQMPENIEFPXAB-RKDXNWHRSA-N 2 2 154.257 0.690 40 0 ACABLP CC[N@@H+]1C[C@H]2[NH2+]CCC[C@@H]2C1 42684320 167226934 /nfs/dbraw/zinc/22/69/34/167226934.db2.gz FZQMPENIEFPXAB-RKDXNWHRSA-N 2 2 154.257 0.690 40 0 ACABLP CC[N@@H+]1C[C@@H]2CCC[NH2+][C@@H]2C1 42684318 167227244 /nfs/dbraw/zinc/22/72/44/167227244.db2.gz FZQMPENIEFPXAB-DTWKUNHWSA-N 2 2 154.257 0.690 40 0 ACABLP CC[N@H+]1C[C@@H]2CCC[NH2+][C@@H]2C1 42684318 167227245 /nfs/dbraw/zinc/22/72/45/167227245.db2.gz FZQMPENIEFPXAB-DTWKUNHWSA-N 2 2 154.257 0.690 40 0 ACABLP CC[N@@H+]1C[C@@H]2CCC[NH2+][C@H]2C1 245204684 167227607 /nfs/dbraw/zinc/22/76/07/167227607.db2.gz FZQMPENIEFPXAB-IUCAKERBSA-N 2 2 154.257 0.690 40 0 ACABLP CC[N@H+]1C[C@@H]2CCC[NH2+][C@H]2C1 245204684 167227610 /nfs/dbraw/zinc/22/76/10/167227610.db2.gz FZQMPENIEFPXAB-IUCAKERBSA-N 2 2 154.257 0.690 40 0 ACABLP CC[N@@H+]1C[C@H]2CCC[NH2+][C@H]2C1 100400965 167228758 /nfs/dbraw/zinc/22/87/58/167228758.db2.gz FZQMPENIEFPXAB-BDAKNGLRSA-N 2 2 154.257 0.690 40 0 ACABLP CC[N@H+]1C[C@H]2CCC[NH2+][C@H]2C1 100400965 167228762 /nfs/dbraw/zinc/22/87/62/167228762.db2.gz FZQMPENIEFPXAB-BDAKNGLRSA-N 2 2 154.257 0.690 40 0 ACABLP CC[NH2+]C[C@@H](C)[NH+](C)C 95079707 167269689 /nfs/dbraw/zinc/26/96/89/167269689.db2.gz QQAGUPBUHWNTOF-SSDOTTSWSA-N 2 2 130.235 0.546 40 0 ACABLP CC[NH2+]C[C@H](C)[NH+](C)C 95079708 167271932 /nfs/dbraw/zinc/27/19/32/167271932.db2.gz QQAGUPBUHWNTOF-ZETCQYMHSA-N 2 2 130.235 0.546 40 0 ACABLP CCNc1cc(C)[nH+]c(NCC[NH3+])n1 217511204 167306223 /nfs/dbraw/zinc/30/62/23/167306223.db2.gz AZSAONXELJZVIQ-UHFFFAOYSA-N 2 2 195.270 0.587 40 0 ACABLP CCOC(=O)CC[NH2+]CC[NH+](C)C 36667768 167330189 /nfs/dbraw/zinc/33/01/89/167330189.db2.gz QOSVHTVXSROJBX-UHFFFAOYSA-N 2 2 188.271 0.091 40 0 ACABLP CCOCC[N@@H+]1CCC[NH2+]CC1 36946352 167388097 /nfs/dbraw/zinc/38/80/97/167388097.db2.gz OJAIXSSHAFZQKW-UHFFFAOYSA-N 2 2 172.272 0.318 40 0 ACABLP CCOCC[N@H+]1CCC[NH2+]CC1 36946352 167388100 /nfs/dbraw/zinc/38/81/00/167388100.db2.gz OJAIXSSHAFZQKW-UHFFFAOYSA-N 2 2 172.272 0.318 40 0 ACABLP CCn1cc[nH+]c1CC[NH3+] 22861396 167804465 /nfs/dbraw/zinc/80/44/65/167804465.db2.gz RHIGILZYXAXBHR-UHFFFAOYSA-N 2 2 139.202 0.404 40 0 ACABLP C[NH2+]C[C@@H](C)[NH+](C)C 95079705 168003330 /nfs/dbraw/zinc/00/33/30/168003330.db2.gz SOIRNMUAUJFUMN-ZCFIWIBFSA-N 2 2 116.208 0.156 40 0 ACABLP C[NH2+]C[C@H](C)[NH+](C)C 95079704 168009675 /nfs/dbraw/zinc/00/96/75/168009675.db2.gz SOIRNMUAUJFUMN-LURJTMIESA-N 2 2 116.208 0.156 40 0 ACABLP C[NH2+][C@@H](C[NH3+])c1ccc(OC)cc1 50269788 168035954 /nfs/dbraw/zinc/03/59/54/168035954.db2.gz QMHQCTSXFICLFV-JTQLQIEISA-N 2 2 180.251 0.914 40 0 ACABLP C[NH2+][C@@H](C[NH3+])c1ccccc1OC 50269802 168036602 /nfs/dbraw/zinc/03/66/02/168036602.db2.gz IXIUVARGGRQZPJ-VIFPVBQESA-N 2 2 180.251 0.914 40 0 ACABLP C[NH2+][C@H](C[NH3+])c1ccccc1OC 50269803 168053420 /nfs/dbraw/zinc/05/34/20/168053420.db2.gz IXIUVARGGRQZPJ-SECBINFHSA-N 2 2 180.251 0.914 40 0 ACABLP COC(=O)C[C@@H](C)[NH2+]CC[NH+](C)C 35748609 168094491 /nfs/dbraw/zinc/09/44/91/168094491.db2.gz CNZRAHNVMOZVFC-MRVPVSSYSA-N 2 2 188.271 0.089 40 0 ACABLP COC(=O)C[C@H](C)[NH2+]CC[NH+](C)C 35748607 168097009 /nfs/dbraw/zinc/09/70/09/168097009.db2.gz CNZRAHNVMOZVFC-QMMMGPOBSA-N 2 2 188.271 0.089 40 0 ACABLP COCC1CC[NH+](CC[NH3+])CC1 69631319 168150207 /nfs/dbraw/zinc/15/02/07/168150207.db2.gz ZGVGQZCAVKCCJJ-UHFFFAOYSA-N 2 2 172.272 0.304 40 0 ACABLP COCC[N@@H+]1CC[C@@H]([NH3+])[C@@H](F)C1 242701910 168163081 /nfs/dbraw/zinc/16/30/81/168163081.db2.gz WRGAGXKXGAGBPZ-JGVFFNPUSA-N 2 2 176.235 0.004 40 0 ACABLP COCC[N@H+]1CC[C@@H]([NH3+])[C@@H](F)C1 242701910 168163082 /nfs/dbraw/zinc/16/30/82/168163082.db2.gz WRGAGXKXGAGBPZ-JGVFFNPUSA-N 2 2 176.235 0.004 40 0 ACABLP COCC[N@@H+]1CC[C@H]([NH3+])[C@@H](F)C1 242701912 168163208 /nfs/dbraw/zinc/16/32/08/168163208.db2.gz WRGAGXKXGAGBPZ-YUMQZZPRSA-N 2 2 176.235 0.004 40 0 ACABLP COCC[N@H+]1CC[C@H]([NH3+])[C@@H](F)C1 242701912 168163209 /nfs/dbraw/zinc/16/32/09/168163209.db2.gz WRGAGXKXGAGBPZ-YUMQZZPRSA-N 2 2 176.235 0.004 40 0 ACABLP COCC[N@@H+]1CC[C@H]([NH3+])[C@H](F)C1 242701911 168163507 /nfs/dbraw/zinc/16/35/07/168163507.db2.gz WRGAGXKXGAGBPZ-SFYZADRCSA-N 2 2 176.235 0.004 40 0 ACABLP COCC[N@H+]1CC[C@H]([NH3+])[C@H](F)C1 242701911 168163510 /nfs/dbraw/zinc/16/35/10/168163510.db2.gz WRGAGXKXGAGBPZ-SFYZADRCSA-N 2 2 176.235 0.004 40 0 ACABLP COCC[N@@H+]1CC[C@@H]([NH3+])[C@H](F)C1 242701909 168164959 /nfs/dbraw/zinc/16/49/59/168164959.db2.gz WRGAGXKXGAGBPZ-HTQZYQBOSA-N 2 2 176.235 0.004 40 0 ACABLP COCC[N@H+]1CC[C@@H]([NH3+])[C@H](F)C1 242701909 168164961 /nfs/dbraw/zinc/16/49/61/168164961.db2.gz WRGAGXKXGAGBPZ-HTQZYQBOSA-N 2 2 176.235 0.004 40 0 ACABLP COC[C@@H](C)[NH2+]CCCn1cc[nH+]c1 49327614 168181915 /nfs/dbraw/zinc/18/19/15/168181915.db2.gz CIMGRTKHTQEFAL-SNVBAGLBSA-N 2 2 197.282 0.898 40 0 ACABLP COC[C@@H]1CCCC[N@@H+]1CC[NH3+] 79391982 168184402 /nfs/dbraw/zinc/18/44/02/168184402.db2.gz ZOGFVHFOHYWWAB-VIFPVBQESA-N 2 2 172.272 0.446 40 0 ACABLP COC[C@@H]1CCCC[N@H+]1CC[NH3+] 79391982 168184404 /nfs/dbraw/zinc/18/44/04/168184404.db2.gz ZOGFVHFOHYWWAB-VIFPVBQESA-N 2 2 172.272 0.446 40 0 ACABLP COC[C@H](C)[NH2+]CCCn1cc[nH+]c1 49327611 168189957 /nfs/dbraw/zinc/18/99/57/168189957.db2.gz CIMGRTKHTQEFAL-JTQLQIEISA-N 2 2 197.282 0.898 40 0 ACABLP COC[C@H]1CCCC[N@@H+]1CC[NH3+] 79391984 168190746 /nfs/dbraw/zinc/19/07/46/168190746.db2.gz ZOGFVHFOHYWWAB-SECBINFHSA-N 2 2 172.272 0.446 40 0 ACABLP COC[C@H]1CCCC[N@H+]1CC[NH3+] 79391984 168190748 /nfs/dbraw/zinc/19/07/48/168190748.db2.gz ZOGFVHFOHYWWAB-SECBINFHSA-N 2 2 172.272 0.446 40 0 ACABLP COc1ccc(C[NH2+]CC[NH3+])cc1 38973127 168251414 /nfs/dbraw/zinc/25/14/14/168251414.db2.gz HLPULSAZZOMPES-UHFFFAOYSA-N 2 2 180.251 0.744 40 0 ACABLP COc1ccc(F)c([C@H]([NH3+])C[NH3+])c1 44469725 168252835 /nfs/dbraw/zinc/25/28/35/168252835.db2.gz OUSIBFCFKKLHCM-SECBINFHSA-N 2 2 184.214 0.793 40 0 ACABLP COc1ccc(F)c([C@@H]([NH3+])C[NH3+])c1 44469729 168253382 /nfs/dbraw/zinc/25/33/82/168253382.db2.gz OUSIBFCFKKLHCM-VIFPVBQESA-N 2 2 184.214 0.793 40 0 ACABLP COc1ccc([C@@H]([NH3+])C[NH3+])cc1 35677121 168257369 /nfs/dbraw/zinc/25/73/69/168257369.db2.gz YLLORXQFHZAMRT-VIFPVBQESA-N 2 2 166.224 0.654 40 0 ACABLP COc1ccc([C@@H]([NH3+])C[NH3+])c(F)c1 44470092 168257390 /nfs/dbraw/zinc/25/73/90/168257390.db2.gz ZQLHJHILMLAQAY-VIFPVBQESA-N 2 2 184.214 0.793 40 0 ACABLP COc1ccc([C@@H]([NH3+])C[NH3+])cc1OC 35677123 168257408 /nfs/dbraw/zinc/25/74/08/168257408.db2.gz DFMKPNCVQPNVSQ-QMMMGPOBSA-N 2 2 196.250 0.662 40 0 ACABLP COc1ccc([C@@H]([NH3+])C[NH3+])c(C)c1 44472278 168257540 /nfs/dbraw/zinc/25/75/40/168257540.db2.gz SFUCYWNGYOCPIP-JTQLQIEISA-N 2 2 180.251 0.962 40 0 ACABLP COc1ccc([C@H]([NH3+])C[NH3+])c(F)c1 44470089 168259020 /nfs/dbraw/zinc/25/90/20/168259020.db2.gz ZQLHJHILMLAQAY-SECBINFHSA-N 2 2 184.214 0.793 40 0 ACABLP COc1ccc([C@H]([NH3+])C[NH3+])cc1OC 35677122 168259483 /nfs/dbraw/zinc/25/94/83/168259483.db2.gz DFMKPNCVQPNVSQ-MRVPVSSYSA-N 2 2 196.250 0.662 40 0 ACABLP COc1ccc([C@H]([NH3+])C[NH3+])c(C)c1 44472275 168259514 /nfs/dbraw/zinc/25/95/14/168259514.db2.gz SFUCYWNGYOCPIP-SNVBAGLBSA-N 2 2 180.251 0.962 40 0 ACABLP COc1ccc([C@H]([NH3+])C[NH3+])cc1 35677120 168259554 /nfs/dbraw/zinc/25/95/54/168259554.db2.gz YLLORXQFHZAMRT-SECBINFHSA-N 2 2 166.224 0.654 40 0 ACABLP COc1ccc2c(c1)C[NH2+]C[C@H]2[NH3+] 95535174 168261870 /nfs/dbraw/zinc/26/18/70/168261870.db2.gz UOYOLJPNZLLQOO-SNVBAGLBSA-N 2 2 178.235 0.798 40 0 ACABLP COc1ccc2c(c1)C[NH2+]C[C@@H]2[NH3+] 95535173 168262497 /nfs/dbraw/zinc/26/24/97/168262497.db2.gz UOYOLJPNZLLQOO-JTQLQIEISA-N 2 2 178.235 0.798 40 0 ACABLP COc1cccc([C@@H]([NH3+])C[NH3+])c1F 44471074 168270429 /nfs/dbraw/zinc/27/04/29/168270429.db2.gz QOBBVQIQLJJHIL-ZETCQYMHSA-N 2 2 184.214 0.793 40 0 ACABLP COc1cccc([C@@H]([NH3+])C[NH3+])c1OC 35677127 168271315 /nfs/dbraw/zinc/27/13/15/168271315.db2.gz SWCXHZPQTYARSH-QMMMGPOBSA-N 2 2 196.250 0.662 40 0 ACABLP COc1cccc([C@@H]([NH3+])C[NH3+])c1 35677103 168271747 /nfs/dbraw/zinc/27/17/47/168271747.db2.gz FEYNEJSEBGSCJI-VIFPVBQESA-N 2 2 166.224 0.654 40 0 ACABLP COc1cccc([C@H]([NH3+])C[NH3+])c1OC 35677126 168272525 /nfs/dbraw/zinc/27/25/25/168272525.db2.gz SWCXHZPQTYARSH-MRVPVSSYSA-N 2 2 196.250 0.662 40 0 ACABLP COc1cccc([C@H]([NH3+])C[NH3+])c1 35677102 168272580 /nfs/dbraw/zinc/27/25/80/168272580.db2.gz FEYNEJSEBGSCJI-SECBINFHSA-N 2 2 166.224 0.654 40 0 ACABLP COc1cccc([C@H]([NH3+])C[NH3+])c1F 44471071 168273054 /nfs/dbraw/zinc/27/30/54/168273054.db2.gz QOBBVQIQLJJHIL-SSDOTTSWSA-N 2 2 184.214 0.793 40 0 ACABLP C[C@@H]([NH3+])C[N@H+](C)CCc1ccccn1 20074316 168362490 /nfs/dbraw/zinc/36/24/90/168362490.db2.gz YKRCFZXOFYMEIT-SNVBAGLBSA-N 2 2 193.294 0.903 40 0 ACABLP C[C@@H]([NH3+])C[N@@H+](C)CCc1ccccn1 20074316 168362493 /nfs/dbraw/zinc/36/24/93/168362493.db2.gz YKRCFZXOFYMEIT-SNVBAGLBSA-N 2 2 193.294 0.903 40 0 ACABLP C[C@@H]([NH3+])C[N@H+](C)CCc1ccncc1 48259957 168362818 /nfs/dbraw/zinc/36/28/18/168362818.db2.gz GNGCNJJHDGKQSN-SNVBAGLBSA-N 2 2 193.294 0.903 40 0 ACABLP C[C@@H]([NH3+])C[N@@H+](C)CCc1ccncc1 48259957 168362821 /nfs/dbraw/zinc/36/28/21/168362821.db2.gz GNGCNJJHDGKQSN-SNVBAGLBSA-N 2 2 193.294 0.903 40 0 ACABLP C[C@@H]([NH3+])[C@@H](C)OCc1c[nH]c[nH+]1 257197962 168366711 /nfs/dbraw/zinc/36/67/11/168366711.db2.gz OUFLFVMEXPWIDN-RNFRBKRXSA-N 2 2 169.228 0.662 40 0 ACABLP C[C@@H]([NH3+])[C@@H](C)OCc1c[nH+]c[nH]1 257197962 168366712 /nfs/dbraw/zinc/36/67/12/168366712.db2.gz OUFLFVMEXPWIDN-RNFRBKRXSA-N 2 2 169.228 0.662 40 0 ACABLP Cn1c(C[NH3+])cc2c[nH+]cnc21 82850533 169033521 /nfs/dbraw/zinc/03/35/21/169033521.db2.gz FVOBZMNNHJVYDR-UHFFFAOYSA-N 2 2 162.196 0.427 40 0 ACABLP Cn1cc([C@@H]2CCC[N@@H+]2CC[NH3+])cn1 22762986 169041797 /nfs/dbraw/zinc/04/17/97/169041797.db2.gz XEQRIROZXSYQJJ-JTQLQIEISA-N 2 2 194.282 0.516 40 0 ACABLP Cn1cc([C@@H]2CCC[N@H+]2CC[NH3+])cn1 22762986 169041798 /nfs/dbraw/zinc/04/17/98/169041798.db2.gz XEQRIROZXSYQJJ-JTQLQIEISA-N 2 2 194.282 0.516 40 0 ACABLP Cn1cc([C@H]2CCC[N@@H+]2CC[NH3+])cn1 22762990 169043875 /nfs/dbraw/zinc/04/38/75/169043875.db2.gz XEQRIROZXSYQJJ-SNVBAGLBSA-N 2 2 194.282 0.516 40 0 ACABLP Cn1cc([C@H]2CCC[N@H+]2CC[NH3+])cn1 22762990 169043878 /nfs/dbraw/zinc/04/38/78/169043878.db2.gz XEQRIROZXSYQJJ-SNVBAGLBSA-N 2 2 194.282 0.516 40 0 ACABLP Cn1ccc(C[NH+]2CCC([NH3+])CC2)n1 72209536 169044277 /nfs/dbraw/zinc/04/42/77/169044277.db2.gz AAAVYVYXQRTGGE-UHFFFAOYSA-N 2 2 194.282 0.343 40 0 ACABLP Cn1cccc1C[N@@H+]1CCC[C@@H]([NH3+])C1 96523567 169049060 /nfs/dbraw/zinc/04/90/60/169049060.db2.gz QOQAQIVJCQGAAH-SNVBAGLBSA-N 2 2 193.294 0.948 40 0 ACABLP Cn1cccc1C[N@H+]1CCC[C@@H]([NH3+])C1 96523567 169049062 /nfs/dbraw/zinc/04/90/62/169049062.db2.gz QOQAQIVJCQGAAH-SNVBAGLBSA-N 2 2 193.294 0.948 40 0 ACABLP Cn1cccc1C[N@@H+]1CCC[NH2+]CC1 96523663 169049453 /nfs/dbraw/zinc/04/94/53/169049453.db2.gz JMDONBZQZWUGHO-UHFFFAOYSA-N 2 2 193.294 0.820 40 0 ACABLP Cn1cccc1C[N@H+]1CCC[NH2+]CC1 96523663 169049455 /nfs/dbraw/zinc/04/94/55/169049455.db2.gz JMDONBZQZWUGHO-UHFFFAOYSA-N 2 2 193.294 0.820 40 0 ACABLP Cn1cccc1C[N@@H+]1CC[C@H]([NH3+])C1 96523527 169049847 /nfs/dbraw/zinc/04/98/47/169049847.db2.gz SAKVAAHDNCJRQI-VIFPVBQESA-N 2 2 179.267 0.558 40 0 ACABLP Cn1cccc1C[N@H+]1CC[C@H]([NH3+])C1 96523527 169049848 /nfs/dbraw/zinc/04/98/48/169049848.db2.gz SAKVAAHDNCJRQI-VIFPVBQESA-N 2 2 179.267 0.558 40 0 ACABLP Cn1cccc1C[N@@H+]1CC[C@@H]([NH3+])C1 96523528 169050358 /nfs/dbraw/zinc/05/03/58/169050358.db2.gz SAKVAAHDNCJRQI-SECBINFHSA-N 2 2 179.267 0.558 40 0 ACABLP Cn1cccc1C[N@H+]1CC[C@@H]([NH3+])C1 96523528 169050362 /nfs/dbraw/zinc/05/03/62/169050362.db2.gz SAKVAAHDNCJRQI-SECBINFHSA-N 2 2 179.267 0.558 40 0 ACABLP Cn1cccc1C[N@@H+]1CCC[C@H]([NH3+])C1 96523566 169050393 /nfs/dbraw/zinc/05/03/93/169050393.db2.gz QOQAQIVJCQGAAH-JTQLQIEISA-N 2 2 193.294 0.948 40 0 ACABLP Cn1cccc1C[N@H+]1CCC[C@H]([NH3+])C1 96523566 169050394 /nfs/dbraw/zinc/05/03/94/169050394.db2.gz QOQAQIVJCQGAAH-JTQLQIEISA-N 2 2 193.294 0.948 40 0 ACABLP NC(=[NH2+])C[NH+]1CCCCCC1 38533225 169136113 /nfs/dbraw/zinc/13/61/13/169136113.db2.gz FCYIVMACEQIOPF-UHFFFAOYSA-N 2 2 155.245 0.798 40 0 ACABLP NC(=[NH2+])N1CC[NH+]=C1c1ccccc1 20509850 169137627 /nfs/dbraw/zinc/13/76/27/169137627.db2.gz MDXIZQWSXXHZKE-UHFFFAOYSA-N 2 2 188.234 0.642 40 0 ACABLP [NH2+]=C1CCC(=[NH2+])N1 104338073 169142399 /nfs/dbraw/zinc/14/23/99/169142399.db2.gz DQDKOANVADPVQR-UHFFFAOYSA-N 2 2 97.121 0.324 40 0 ACABLP [NH3+]CCCC[N@@H+]1CCC(=O)C1 199544722 169180310 /nfs/dbraw/zinc/18/03/10/169180310.db2.gz LYBQZMCMRKJIEN-UHFFFAOYSA-N 2 2 156.229 0.000 40 0 ACABLP [NH3+]CCCC[N@H+]1CCC(=O)C1 199544722 169180312 /nfs/dbraw/zinc/18/03/12/169180312.db2.gz LYBQZMCMRKJIEN-UHFFFAOYSA-N 2 2 156.229 0.000 40 0 ACABLP [NH3+]CCC[NH+]1CCC(=O)CC1 82632141 169182251 /nfs/dbraw/zinc/18/22/51/169182251.db2.gz UEPBGRKXTLOQBR-UHFFFAOYSA-N 2 2 156.229 0.000 40 0 ACABLP [NH3+]CC[N@H+](CCO)Cc1ccccc1 38033157 169186964 /nfs/dbraw/zinc/18/69/64/169186964.db2.gz YOFJIOSHKVCTJJ-UHFFFAOYSA-N 2 2 194.278 0.440 40 0 ACABLP [NH3+]CC[N@@H+](CCO)Cc1ccccc1 38033157 169186965 /nfs/dbraw/zinc/18/69/65/169186965.db2.gz YOFJIOSHKVCTJJ-UHFFFAOYSA-N 2 2 194.278 0.440 40 0 ACABLP [NH3+]CC[N@@H+]1CCC[C@H]1Cn1cccn1 22763089 169187478 /nfs/dbraw/zinc/18/74/78/169187478.db2.gz KYCBWOPPJDOULC-JTQLQIEISA-N 2 2 194.282 0.306 40 0 ACABLP [NH3+]CC[N@H+]1CCC[C@H]1Cn1cccn1 22763089 169187480 /nfs/dbraw/zinc/18/74/80/169187480.db2.gz KYCBWOPPJDOULC-JTQLQIEISA-N 2 2 194.282 0.306 40 0 ACABLP [NH3+]CC[N@@H+]1CCC[C@@H]1Cn1cccn1 22763083 169187606 /nfs/dbraw/zinc/18/76/06/169187606.db2.gz KYCBWOPPJDOULC-SNVBAGLBSA-N 2 2 194.282 0.306 40 0 ACABLP [NH3+]CC[N@H+]1CCC[C@@H]1Cn1cccn1 22763083 169187607 /nfs/dbraw/zinc/18/76/07/169187607.db2.gz KYCBWOPPJDOULC-SNVBAGLBSA-N 2 2 194.282 0.306 40 0 ACABLP [NH3+]CC[NH2+]Cc1ccncc1 22938669 169189867 /nfs/dbraw/zinc/18/98/67/169189867.db2.gz BGCZGXQDXVUOKK-UHFFFAOYSA-N 2 2 151.213 0.130 40 0 ACABLP [NH3+]CC[NH2+]Cc1cccs1 37712312 169190447 /nfs/dbraw/zinc/19/04/47/169190447.db2.gz PMVKNSKIASQUCS-UHFFFAOYSA-N 2 2 156.254 0.796 40 0 ACABLP [NH3+]CC[NH2+]Cc1ccsc1 37712316 169190928 /nfs/dbraw/zinc/19/09/28/169190928.db2.gz GDTSYEKVIBSQRG-UHFFFAOYSA-N 2 2 156.254 0.796 40 0 ACABLP [NH3+]CCc1c[nH+]c2ccccn12 31935564 169198878 /nfs/dbraw/zinc/19/88/78/169198878.db2.gz UAFQGHLRYNSXJD-UHFFFAOYSA-N 2 2 161.208 0.836 40 0 in-vitro ACABLP [NH3+]CCc1[nH+]cn2c1CCCC2 39082052 169200512 /nfs/dbraw/zinc/20/05/12/169200512.db2.gz YRGIUZANNYGJSP-UHFFFAOYSA-N 2 2 165.240 0.721 40 0 ACABLP [NH3+]C[C@@H]([NH3+])c1ccc(F)c(F)c1 35677062 169202683 /nfs/dbraw/zinc/20/26/83/169202683.db2.gz CBUFUQQEXCJRAX-MRVPVSSYSA-N 2 2 172.178 0.923 40 0 ACABLP [NH3+]C[C@@H]([NH3+])c1ccccc1F 35677015 169202809 /nfs/dbraw/zinc/20/28/09/169202809.db2.gz PETLREGFPCLNGW-MRVPVSSYSA-N 2 2 154.188 0.784 40 0 ACABLP [NH3+]C[C@@H]([NH3+])c1cc(F)ccc1F 35676912 169202871 /nfs/dbraw/zinc/20/28/71/169202871.db2.gz UJFIHCHNJFKTJQ-MRVPVSSYSA-N 2 2 172.178 0.923 40 0 ACABLP [NH3+]C[C@@H]([NH3+])c1ccc(F)cc1 35677130 169203059 /nfs/dbraw/zinc/20/30/59/169203059.db2.gz GWWSYDOECKBUGG-MRVPVSSYSA-N 2 2 154.188 0.784 40 0 ACABLP [NH3+]C[C@@H]([NH3+])c1cccc(F)c1 35677088 169203160 /nfs/dbraw/zinc/20/31/60/169203160.db2.gz BJBRECRPMUHDDE-MRVPVSSYSA-N 2 2 154.188 0.784 40 0 ACABLP [NH3+]C[C@@H]([NH3+])c1cccs1 35677148 169203685 /nfs/dbraw/zinc/20/36/85/169203685.db2.gz SVDTXKRBEWNUBX-RXMQYKEDSA-N 2 2 142.227 0.707 40 0 ACABLP [NH3+]C[C@@H]([NH3+])c1cccnc1 35677025 169203720 /nfs/dbraw/zinc/20/37/20/169203720.db2.gz CTKJUTDXTONKIW-SSDOTTSWSA-N 2 2 137.186 0.040 40 0 ACABLP [NH3+]C[C@@H]([NH3+])c1cccc(OCCO)c1 44470052 169203901 /nfs/dbraw/zinc/20/39/01/169203901.db2.gz ADAXLSAQUWXWEF-SNVBAGLBSA-N 2 2 196.250 0.016 40 0 ACABLP Nc1ccc([C@H]([NH3+])C[NH3+])cc1 72199973 169204042 /nfs/dbraw/zinc/20/40/42/169204042.db2.gz PCQYGCWYPHVHED-MRVPVSSYSA-N 2 2 151.213 0.227 40 0 ACABLP [NH3+]C[C@@H]([NH3+])c1ccc(F)cc1F 35677114 169204058 /nfs/dbraw/zinc/20/40/58/169204058.db2.gz LBFMQXYRZXBIPM-MRVPVSSYSA-N 2 2 172.178 0.923 40 0 ACABLP [NH3+]C[C@H]([NH3+])c1ccc(F)cc1 35677131 169212263 /nfs/dbraw/zinc/21/22/63/169212263.db2.gz GWWSYDOECKBUGG-QMMMGPOBSA-N 2 2 154.188 0.784 40 0 ACABLP [NH3+]C[C@H]([NH3+])c1cccc(OCCO)c1 44470055 169212279 /nfs/dbraw/zinc/21/22/79/169212279.db2.gz ADAXLSAQUWXWEF-JTQLQIEISA-N 2 2 196.250 0.016 40 0 ACABLP [NH3+]C[C@H]([NH3+])c1ccc(F)c(F)c1 35677063 169212327 /nfs/dbraw/zinc/21/23/27/169212327.db2.gz CBUFUQQEXCJRAX-QMMMGPOBSA-N 2 2 172.178 0.923 40 0 ACABLP [NH3+]C[C@H]([NH3+])c1cccnc1 35677026 169212407 /nfs/dbraw/zinc/21/24/07/169212407.db2.gz CTKJUTDXTONKIW-ZETCQYMHSA-N 2 2 137.186 0.040 40 0 ACABLP [NH3+]C[C@H]([NH3+])c1cc(F)ccc1F 35676913 169212464 /nfs/dbraw/zinc/21/24/64/169212464.db2.gz UJFIHCHNJFKTJQ-QMMMGPOBSA-N 2 2 172.178 0.923 40 0 ACABLP [NH3+]C[C@H]([NH3+])c1ccccc1F 35677016 169212480 /nfs/dbraw/zinc/21/24/80/169212480.db2.gz PETLREGFPCLNGW-QMMMGPOBSA-N 2 2 154.188 0.784 40 0 ACABLP Nc1ccc([C@@H]([NH3+])C[NH3+])cc1 72199974 169212735 /nfs/dbraw/zinc/21/27/35/169212735.db2.gz PCQYGCWYPHVHED-QMMMGPOBSA-N 2 2 151.213 0.227 40 0 ACABLP [NH3+]C[C@H]([NH3+])c1cccs1 35677149 169212872 /nfs/dbraw/zinc/21/28/72/169212872.db2.gz SVDTXKRBEWNUBX-YFKPBYRVSA-N 2 2 142.227 0.707 40 0 ACABLP [NH3+]C[C@H]([NH3+])c1ccc(F)cc1F 35677115 169213204 /nfs/dbraw/zinc/21/32/04/169213204.db2.gz LBFMQXYRZXBIPM-QMMMGPOBSA-N 2 2 172.178 0.923 40 0 ACABLP [NH3+]C[C@H]([NH3+])c1cccc(F)c1 35677089 169213337 /nfs/dbraw/zinc/21/33/37/169213337.db2.gz BJBRECRPMUHDDE-QMMMGPOBSA-N 2 2 154.188 0.784 40 0 ACABLP [NH3+]Cc1cc2c[nH+]cnc2[nH]1 82408739 169222512 /nfs/dbraw/zinc/22/25/12/169222512.db2.gz XHZDJIJXWGKZFI-UHFFFAOYSA-N 2 2 148.169 0.417 40 0 ACABLP [NH3+]Cc1cccc2[nH+]ccn12 82408862 169224427 /nfs/dbraw/zinc/22/44/27/169224427.db2.gz UZQKOHKNWONJDB-UHFFFAOYSA-N 2 2 147.181 0.793 40 0 ACABLP [NH3+]Cc1cccn2cc[nH+]c12 36243339 169225859 /nfs/dbraw/zinc/22/58/59/169225859.db2.gz LJBHHZIHWRUOOE-UHFFFAOYSA-N 2 2 147.181 0.793 40 0 ACABLP [NH3+]Cc1c[nH+]cn1C[C@H]1CCCO1 76605678 169226869 /nfs/dbraw/zinc/22/68/69/169226869.db2.gz GOSBZYGCZKRDAY-SECBINFHSA-N 2 2 181.239 0.521 40 0 ACABLP [NH3+]Cc1c[nH+]cn1C[C@@H]1CCCO1 76605672 169227003 /nfs/dbraw/zinc/22/70/03/169227003.db2.gz GOSBZYGCZKRDAY-VIFPVBQESA-N 2 2 181.239 0.521 40 0 ACABLP [NH3+][C@@H]1CCCC[NH2+]1 19321059 169251652 /nfs/dbraw/zinc/25/16/52/169251652.db2.gz JAKNYTQAGPEFJB-YFKPBYRVSA-N 2 2 100.165 0.045 40 0 in-vitro ACABLP [NH3+][C@@H]1CCCN(C2=[NH+]CCS2)C1 96516574 169252061 /nfs/dbraw/zinc/25/20/61/169252061.db2.gz GFXQNLZWIRRTLY-SSDOTTSWSA-N 2 2 185.296 0.512 40 0 ACABLP [NH3+][C@@H]1CCC[C@@H]1OCc1c[nH]c[nH+]1 257198215 169252998 /nfs/dbraw/zinc/25/29/98/169252998.db2.gz WJNDBGZSQVCRKB-BDAKNGLRSA-N 2 2 181.239 0.806 40 0 ACABLP [NH3+][C@@H]1CCC[C@@H]1OCc1c[nH+]c[nH]1 257198215 169252999 /nfs/dbraw/zinc/25/29/99/169252999.db2.gz WJNDBGZSQVCRKB-BDAKNGLRSA-N 2 2 181.239 0.806 40 0 ACABLP [NH3+][C@@H]1CCC[C@H]1OCc1c[nH]c[nH+]1 257198218 169253161 /nfs/dbraw/zinc/25/31/61/169253161.db2.gz WJNDBGZSQVCRKB-RKDXNWHRSA-N 2 2 181.239 0.806 40 0 ACABLP [NH3+][C@@H]1CCC[C@H]1OCc1c[nH+]c[nH]1 257198218 169253162 /nfs/dbraw/zinc/25/31/62/169253162.db2.gz WJNDBGZSQVCRKB-RKDXNWHRSA-N 2 2 181.239 0.806 40 0 ACABLP [NH3+][C@@H]1CCC[C@@H](n2cc[nH+]c2)[C@@H]1O 257228435 169253389 /nfs/dbraw/zinc/25/33/89/169253389.db2.gz FTVIJXGABBYTDH-IWSPIJDZSA-N 2 2 181.239 0.296 40 0 ACABLP [NH3+][C@@H]1CC[N@H+](C[C@@H]2CCCO2)C1 33426867 169254754 /nfs/dbraw/zinc/25/47/54/169254754.db2.gz NYJZFNSJOYJMIX-BDAKNGLRSA-N 2 2 170.256 0.198 40 0 ACABLP [NH3+][C@@H]1CC[N@@H+](C[C@@H]2CCCO2)C1 33426867 169254755 /nfs/dbraw/zinc/25/47/55/169254755.db2.gz NYJZFNSJOYJMIX-BDAKNGLRSA-N 2 2 170.256 0.198 40 0 ACABLP [NH3+][C@@H]1C[N@H+](Cc2ccccc2)C[C@@H]1O 34455245 169256613 /nfs/dbraw/zinc/25/66/13/169256613.db2.gz ZANDUPWJZBUGCQ-MNOVXSKESA-N 2 2 192.262 0.190 40 0 ACABLP [NH3+][C@@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1O 34455245 169256615 /nfs/dbraw/zinc/25/66/15/169256615.db2.gz ZANDUPWJZBUGCQ-MNOVXSKESA-N 2 2 192.262 0.190 40 0 ACABLP [NH3+][C@@H]1C[N@H+](Cc2ccccc2)C[C@H]1O 34484687 169256833 /nfs/dbraw/zinc/25/68/33/169256833.db2.gz ZANDUPWJZBUGCQ-GHMZBOCLSA-N 2 2 192.262 0.190 40 0 ACABLP [NH3+][C@@H]1C[N@@H+](Cc2ccccc2)C[C@H]1O 34484687 169256834 /nfs/dbraw/zinc/25/68/34/169256834.db2.gz ZANDUPWJZBUGCQ-GHMZBOCLSA-N 2 2 192.262 0.190 40 0 ACABLP [NH3+][C@H]1CCCN(C2=[NH+]CCS2)C1 96516572 169271957 /nfs/dbraw/zinc/27/19/57/169271957.db2.gz GFXQNLZWIRRTLY-ZETCQYMHSA-N 2 2 185.296 0.512 40 0 ACABLP [NH3+][C@H]1CCCC[NH2+]1 19327299 169272076 /nfs/dbraw/zinc/27/20/76/169272076.db2.gz JAKNYTQAGPEFJB-RXMQYKEDSA-N 2 2 100.165 0.045 40 0 in-vitro ACABLP [NH3+][C@H]1CCC[C@@H]1OCc1c[nH]c[nH+]1 257198217 169273239 /nfs/dbraw/zinc/27/32/39/169273239.db2.gz WJNDBGZSQVCRKB-IUCAKERBSA-N 2 2 181.239 0.806 40 0 ACABLP [NH3+][C@H]1CCC[C@@H]1OCc1c[nH+]c[nH]1 257198217 169273240 /nfs/dbraw/zinc/27/32/40/169273240.db2.gz WJNDBGZSQVCRKB-IUCAKERBSA-N 2 2 181.239 0.806 40 0 ACABLP [NH3+][C@H]1CCC[C@H]1OCc1c[nH]c[nH+]1 257198216 169273740 /nfs/dbraw/zinc/27/37/40/169273740.db2.gz WJNDBGZSQVCRKB-DTWKUNHWSA-N 2 2 181.239 0.806 40 0 ACABLP [NH3+][C@H]1CCC[C@H]1OCc1c[nH+]c[nH]1 257198216 169273741 /nfs/dbraw/zinc/27/37/41/169273741.db2.gz WJNDBGZSQVCRKB-DTWKUNHWSA-N 2 2 181.239 0.806 40 0 ACABLP [NH3+][C@H]1CC[N@H+](C[C@@H]2CCCO2)C1 33426868 169274332 /nfs/dbraw/zinc/27/43/32/169274332.db2.gz NYJZFNSJOYJMIX-IUCAKERBSA-N 2 2 170.256 0.198 40 0 ACABLP [NH3+][C@H]1CC[N@@H+](C[C@@H]2CCCO2)C1 33426868 169274333 /nfs/dbraw/zinc/27/43/33/169274333.db2.gz NYJZFNSJOYJMIX-IUCAKERBSA-N 2 2 170.256 0.198 40 0 ACABLP [NH3+][C@H]1CC[N@H+](C[C@H]2CCCO2)C1 36091754 169274799 /nfs/dbraw/zinc/27/47/99/169274799.db2.gz NYJZFNSJOYJMIX-DTWKUNHWSA-N 2 2 170.256 0.198 40 0 ACABLP [NH3+][C@H]1CC[N@@H+](C[C@H]2CCCO2)C1 36091754 169274800 /nfs/dbraw/zinc/27/48/00/169274800.db2.gz NYJZFNSJOYJMIX-DTWKUNHWSA-N 2 2 170.256 0.198 40 0 ACABLP [NH3+][C@H]1C[N@H+](Cc2ccccc2)C[C@@H]1O 96347178 169277056 /nfs/dbraw/zinc/27/70/56/169277056.db2.gz ZANDUPWJZBUGCQ-QWRGUYRKSA-N 2 2 192.262 0.190 40 0 ACABLP [NH3+][C@H]1C[N@@H+](Cc2ccccc2)C[C@@H]1O 96347178 169277057 /nfs/dbraw/zinc/27/70/57/169277057.db2.gz ZANDUPWJZBUGCQ-QWRGUYRKSA-N 2 2 192.262 0.190 40 0 ACABLP C[N@@H+]1CCC[C@@H]([NH2+]C2CC2)C1 70584716 171063361 /nfs/dbraw/zinc/06/33/61/171063361.db2.gz CANKZASBOVHULO-SECBINFHSA-N 2 2 154.257 0.833 40 0 ACABLP C[N@H+]1CCC[C@@H]([NH2+]C2CC2)C1 70584716 171063363 /nfs/dbraw/zinc/06/33/63/171063363.db2.gz CANKZASBOVHULO-SECBINFHSA-N 2 2 154.257 0.833 40 0 ACABLP COc1ccccc1C[NH2+]CC[NH3+] 38973134 171070771 /nfs/dbraw/zinc/07/07/71/171070771.db2.gz HMZFJTMVRQIVKZ-UHFFFAOYSA-N 2 2 180.251 0.744 40 0 ACABLP C[NH+](C)CCOc1ccc(N)[nH+]c1 40239817 171080171 /nfs/dbraw/zinc/08/01/71/171080171.db2.gz NQPXTODBJVFZKY-UHFFFAOYSA-N 2 2 181.239 0.604 40 0 ACABLP C[NH+]1CCC([N@H+](CCO)C2CC2)CC1 79406118 171080428 /nfs/dbraw/zinc/08/04/28/171080428.db2.gz GZRRPLRAXUVFBU-UHFFFAOYSA-N 2 2 198.310 0.537 40 0 ACABLP C[NH+]1CCC([N@@H+](CCO)C2CC2)CC1 79406118 171080430 /nfs/dbraw/zinc/08/04/30/171080430.db2.gz GZRRPLRAXUVFBU-UHFFFAOYSA-N 2 2 198.310 0.537 40 0 ACABLP CN1CC[C@@H]([NH2+]C2CC[NH+](C)CC2)C1 42543877 171086575 /nfs/dbraw/zinc/08/65/75/171086575.db2.gz DXTDQKMFXLVXJA-LLVKDONJSA-N 2 2 197.326 0.374 40 0 ACABLP CN1CC[C@H]([NH2+]C2CC[NH+](C)CC2)C1 42543879 171086875 /nfs/dbraw/zinc/08/68/75/171086875.db2.gz DXTDQKMFXLVXJA-NSHDSACASA-N 2 2 197.326 0.374 40 0 ACABLP [NH3+]CC1(C[NH+]2CCOCC2)CCC1 58082574 171100722 /nfs/dbraw/zinc/10/07/22/171100722.db2.gz ANHLZZWEULAZGD-UHFFFAOYSA-N 2 2 184.283 0.448 40 0 ACABLP F[C@@H]1CC[N@@H+](C2CC[NH2+]CC2)C1 79065831 171121048 /nfs/dbraw/zinc/12/10/48/171121048.db2.gz BVIBYYCIBCALCP-MRVPVSSYSA-N 2 2 172.247 0.782 40 0 ACABLP F[C@@H]1CC[N@H+](C2CC[NH2+]CC2)C1 79065831 171121051 /nfs/dbraw/zinc/12/10/51/171121051.db2.gz BVIBYYCIBCALCP-MRVPVSSYSA-N 2 2 172.247 0.782 40 0 ACABLP F[C@H]1CC[N@@H+](C2CC[NH2+]CC2)C1 79065823 171121433 /nfs/dbraw/zinc/12/14/33/171121433.db2.gz BVIBYYCIBCALCP-QMMMGPOBSA-N 2 2 172.247 0.782 40 0 ACABLP F[C@H]1CC[N@H+](C2CC[NH2+]CC2)C1 79065823 171121434 /nfs/dbraw/zinc/12/14/34/171121434.db2.gz BVIBYYCIBCALCP-QMMMGPOBSA-N 2 2 172.247 0.782 40 0 ACABLP CN(C)c1[nH+]c(C[NH3+])c2ccccn12 82883584 171127054 /nfs/dbraw/zinc/12/70/54/171127054.db2.gz HVLJCGWIYFTFKM-UHFFFAOYSA-N 2 2 190.250 0.859 40 0 ACABLP C1C[NH2+]C[C@@]2(C1)CC[N@H+]2[C@@H]1CCOC1 96050970 171141378 /nfs/dbraw/zinc/14/13/78/171141378.db2.gz TYPUUIFKFVUDQK-GHMZBOCLSA-N 2 2 196.294 0.603 40 0 ACABLP C1C[NH2+]C[C@@]2(C1)CC[N@@H+]2[C@@H]1CCOC1 96050970 171141380 /nfs/dbraw/zinc/14/13/80/171141380.db2.gz TYPUUIFKFVUDQK-GHMZBOCLSA-N 2 2 196.294 0.603 40 0 ACABLP C1C[NH2+]C[C@@]2(C1)CC[N@H+]2[C@H]1CCOC1 107736613 171150424 /nfs/dbraw/zinc/15/04/24/171150424.db2.gz TYPUUIFKFVUDQK-WDEREUQCSA-N 2 2 196.294 0.603 40 0 ACABLP C1C[NH2+]C[C@@]2(C1)CC[N@@H+]2[C@H]1CCOC1 107736613 171150427 /nfs/dbraw/zinc/15/04/27/171150427.db2.gz TYPUUIFKFVUDQK-WDEREUQCSA-N 2 2 196.294 0.603 40 0 ACABLP C[N@@H+]1CCCC[C@@H]1C(N)=[NH2+] 66055361 171199032 /nfs/dbraw/zinc/19/90/32/171199032.db2.gz HYMZONSDIHUDRS-ZCFIWIBFSA-N 2 2 141.218 0.407 40 0 ACABLP C[N@H+]1CCCC[C@@H]1C(N)=[NH2+] 66055361 171199037 /nfs/dbraw/zinc/19/90/37/171199037.db2.gz HYMZONSDIHUDRS-ZCFIWIBFSA-N 2 2 141.218 0.407 40 0 ACABLP C1C[NH2+]C2[NH2+]CCCC2C1 19332012 171213360 /nfs/dbraw/zinc/21/33/60/171213360.db2.gz PIHAUZGWAXLKCA-UHFFFAOYSA-N 2 2 140.230 0.696 40 0 ACABLP C1C[NH2+]CC[N@H+](C[C@H]2CCOC2)C1 38087002 171216322 /nfs/dbraw/zinc/21/63/22/171216322.db2.gz WGFJRRTWIAMHMD-SNVBAGLBSA-N 2 2 184.283 0.318 40 0 ACABLP C1C[NH2+]CC[N@@H+](C[C@H]2CCOC2)C1 38087002 171216323 /nfs/dbraw/zinc/21/63/23/171216323.db2.gz WGFJRRTWIAMHMD-SNVBAGLBSA-N 2 2 184.283 0.318 40 0 ACABLP C1C[NH2+]CC[N@H+](C[C@@H]2CCOC2)C1 38087001 171216392 /nfs/dbraw/zinc/21/63/92/171216392.db2.gz WGFJRRTWIAMHMD-JTQLQIEISA-N 2 2 184.283 0.318 40 0 ACABLP C1C[NH2+]CC[N@@H+](C[C@@H]2CCOC2)C1 38087001 171216394 /nfs/dbraw/zinc/21/63/94/171216394.db2.gz WGFJRRTWIAMHMD-JTQLQIEISA-N 2 2 184.283 0.318 40 0 ACABLP C[NH+](C)CCC[NH2+][C@@H]1CCCC[C@@H]1[NH3+] 218853943 344417491 /nfs/dbraw/zinc/41/74/91/344417491.db2.gz HXFNVQDENQQMOA-WDEREUQCSA-N 3 2 199.342 0.798 40 0 ACABLP OCC[NH2+]CC[NH2+]Cc1ccccc1 22029364 351410846 /nfs/dbraw/zinc/41/08/46/351410846.db2.gz PEORPEBHZUHNFF-UHFFFAOYSA-N 2 2 194.278 0.358 40 0 ACABLP Cc1ccc([C@H]2C[N@H+](C)C[C@H]2[NH3+])o1 242390316 351827113 /nfs/dbraw/zinc/82/71/13/351827113.db2.gz AKEHHWOHPGUYOD-DTWKUNHWSA-N 2 2 180.251 0.944 40 0 ACABLP Cc1ccc([C@H]2C[N@@H+](C)C[C@H]2[NH3+])o1 242390316 351827114 /nfs/dbraw/zinc/82/71/14/351827114.db2.gz AKEHHWOHPGUYOD-DTWKUNHWSA-N 2 2 180.251 0.944 40 0 ACABLP C[NH+](C)CC(C[NH+](C)C)C(=O)C1CC1 1651882 342954556 /nfs/dbraw/zinc/95/45/56/342954556.db2.gz PEFZPXJYZOSEFE-UHFFFAOYSA-N 2 2 198.310 0.705 40 0 ACABLP C[NH+](C)CCC[N@H+](C)CCC[NH3+] 5688809 343006677 /nfs/dbraw/zinc/00/66/77/343006677.db2.gz OKCMGPFSUYUSSX-UHFFFAOYSA-N 3 2 173.304 0.219 40 0 ACABLP C[NH+](C)CCC[N@@H+](C)CCC[NH3+] 5688809 343006678 /nfs/dbraw/zinc/00/66/78/343006678.db2.gz OKCMGPFSUYUSSX-UHFFFAOYSA-N 3 2 173.304 0.219 40 0 ACABLP C[NH+](C)CCNc1ccc(N)c[nH+]1 11568707 343022543 /nfs/dbraw/zinc/02/25/43/343022543.db2.gz AASLFZACKQKOAQ-UHFFFAOYSA-N 2 2 180.255 0.637 40 0 ACABLP Cc1cc(C)c(C[NH3+])c(N)[nH+]1 11919510 343026567 /nfs/dbraw/zinc/02/65/67/343026567.db2.gz YIBATIFWEVKVHL-UHFFFAOYSA-N 2 2 151.213 0.739 40 0 ACABLP Cc1cc(C[NH+]2CCC([NH3+])CC2)on1 12398765 343030429 /nfs/dbraw/zinc/03/04/29/343030429.db2.gz OXRIEGIUYACKGR-UHFFFAOYSA-N 2 2 195.266 0.906 40 0 ACABLP CN(C)[NH2+]CCCCC[NH2+]N(C)C 19167594 343051578 /nfs/dbraw/zinc/05/15/78/343051578.db2.gz BDKJMFBJCMBWTB-UHFFFAOYSA-N 2 2 188.319 0.289 40 0 ACABLP C[C@H]([NH3+])C[N@H+](C)CCc1ccncc1 19852391 343062686 /nfs/dbraw/zinc/06/26/86/343062686.db2.gz GNGCNJJHDGKQSN-JTQLQIEISA-N 2 2 193.294 0.903 40 0 ACABLP C[C@H]([NH3+])C[N@@H+](C)CCc1ccncc1 19852391 343062688 /nfs/dbraw/zinc/06/26/88/343062688.db2.gz GNGCNJJHDGKQSN-JTQLQIEISA-N 2 2 193.294 0.903 40 0 ACABLP Cn1cc(C[NH2+]CCC[NH+](C)C)cn1 20075193 343067235 /nfs/dbraw/zinc/06/72/35/343067235.db2.gz FTPGVKQAMDPAAH-UHFFFAOYSA-N 2 2 196.298 0.461 40 0 ACABLP C[C@H]([NH3+])C[N@H+](C)CCc1ccccn1 20074317 343067339 /nfs/dbraw/zinc/06/73/39/343067339.db2.gz YKRCFZXOFYMEIT-JTQLQIEISA-N 2 2 193.294 0.903 40 0 ACABLP C[C@H]([NH3+])C[N@@H+](C)CCc1ccccn1 20074317 343067340 /nfs/dbraw/zinc/06/73/40/343067340.db2.gz YKRCFZXOFYMEIT-JTQLQIEISA-N 2 2 193.294 0.903 40 0 ACABLP C[C@@H]([NH3+])C[NH+]1CCSCC1 20257456 343070283 /nfs/dbraw/zinc/07/02/83/343070283.db2.gz GBWCQMGQFGPOPX-SSDOTTSWSA-N 2 2 160.286 0.382 40 0 ACABLP C[C@H]([NH3+])C[NH+]1CCSCC1 20257457 343070357 /nfs/dbraw/zinc/07/03/57/343070357.db2.gz GBWCQMGQFGPOPX-ZETCQYMHSA-N 2 2 160.286 0.382 40 0 ACABLP C[C@]([NH3+])(C[NH3+])c1ccccc1 22043005 343078151 /nfs/dbraw/zinc/07/81/51/343078151.db2.gz QWTBDURSHGHHTA-VIFPVBQESA-N 2 2 150.225 0.819 40 0 in-vitro ACABLP C[NH+](C)[C@@H](C[NH3+])c1ccc(O)cc1 26443255 343088235 /nfs/dbraw/zinc/08/82/35/343088235.db2.gz WSHCWAXSWLGCMW-JTQLQIEISA-N 2 2 180.251 0.954 40 0 ACABLP C[NH+](C)[C@H](C[NH3+])c1ccc(O)cc1 26443257 343088362 /nfs/dbraw/zinc/08/83/62/343088362.db2.gz WSHCWAXSWLGCMW-SNVBAGLBSA-N 2 2 180.251 0.954 40 0 ACABLP Cc1[nH+]ccn1-c1ccc(NN)[nH+]n1 27705897 343091475 /nfs/dbraw/zinc/09/14/75/343091475.db2.gz SKGCBNQMSDOUPL-UHFFFAOYSA-N 2 2 190.210 0.256 40 0 ACABLP CC(C)n1c[nH+]c(CC[NH3+])c1 29412522 343092319 /nfs/dbraw/zinc/09/23/19/343092319.db2.gz NRWPBTLQVZIEGO-UHFFFAOYSA-N 2 2 153.229 0.965 40 0 ACABLP CC[C@H](C[NH3+])c1c[nH+]c[nH]1 34075441 343109764 /nfs/dbraw/zinc/10/97/64/343109764.db2.gz ZZGGVEFCEXALSN-ZCFIWIBFSA-N 2 2 139.202 0.862 40 0 ACABLP CC[C@H](C[NH3+])c1c[nH]c[nH+]1 34075441 343109767 /nfs/dbraw/zinc/10/97/67/343109767.db2.gz ZZGGVEFCEXALSN-ZCFIWIBFSA-N 2 2 139.202 0.862 40 0 ACABLP CC[C@@H](C[NH3+])c1c[nH]c[nH+]1 34075440 343109838 /nfs/dbraw/zinc/10/98/38/343109838.db2.gz ZZGGVEFCEXALSN-LURJTMIESA-N 2 2 139.202 0.862 40 0 ACABLP C[NH+](C)C(C)(C)[NH3+] 34465686 343119839 /nfs/dbraw/zinc/11/98/39/343119839.db2.gz ZJKFTPOETPLINY-UHFFFAOYSA-N 2 2 102.181 0.243 40 0 ACABLP Cc1ccc([C@@H]([NH3+])C[NH3+])cc1 35677077 343136615 /nfs/dbraw/zinc/13/66/15/343136615.db2.gz AQZSWECURAKYOG-VIFPVBQESA-N 2 2 150.225 0.954 40 0 ACABLP Cc1ccc([C@H]([NH3+])C[NH3+])cc1 35677076 343136792 /nfs/dbraw/zinc/13/67/92/343136792.db2.gz AQZSWECURAKYOG-SECBINFHSA-N 2 2 150.225 0.954 40 0 ACABLP Cc1cccc([C@H]([NH3+])C[NH3+])c1 35677072 343136884 /nfs/dbraw/zinc/13/68/84/343136884.db2.gz KSGIWSUMFUGARX-SECBINFHSA-N 2 2 150.225 0.954 40 0 ACABLP C[NH+](C)C1CC[NH+](CCO)CC1 36192888 343141580 /nfs/dbraw/zinc/14/15/80/343141580.db2.gz CVOPSCCWHOQVFV-UHFFFAOYSA-N 2 2 172.272 0.005 40 0 ACABLP C[NH+](C)CC[NH2+]C1CCOCC1 36303702 343143494 /nfs/dbraw/zinc/14/34/94/343143494.db2.gz HCQUCTRCIBKUJY-UHFFFAOYSA-N 2 2 172.272 0.317 40 0 ACABLP Cn1nccc1C[NH2+]CCC[NH+](C)C 36901128 343153820 /nfs/dbraw/zinc/15/38/20/343153820.db2.gz PPSNPPPTCNHOAY-UHFFFAOYSA-N 2 2 196.298 0.461 40 0 ACABLP C[N@H+](C[C@H]1CCC[NH2+]1)C1CC1 37081298 343158288 /nfs/dbraw/zinc/15/82/88/343158288.db2.gz CHCZBHBNZPBIAD-MRVPVSSYSA-N 2 2 154.257 0.833 40 0 ACABLP C[N@@H+](C[C@H]1CCC[NH2+]1)C1CC1 37081298 343158290 /nfs/dbraw/zinc/15/82/90/343158290.db2.gz CHCZBHBNZPBIAD-MRVPVSSYSA-N 2 2 154.257 0.833 40 0 ACABLP C[N@H+](C[C@@H]1CCC[NH2+]1)C1CC1 37081297 343158432 /nfs/dbraw/zinc/15/84/32/343158432.db2.gz CHCZBHBNZPBIAD-QMMMGPOBSA-N 2 2 154.257 0.833 40 0 ACABLP C[N@@H+](C[C@@H]1CCC[NH2+]1)C1CC1 37081297 343158434 /nfs/dbraw/zinc/15/84/34/343158434.db2.gz CHCZBHBNZPBIAD-QMMMGPOBSA-N 2 2 154.257 0.833 40 0 ACABLP CCC[NH2+][C@@H]1CC[N@H+](C)C1 37240264 343163780 /nfs/dbraw/zinc/16/37/80/343163780.db2.gz BQILSFYFLPZTCU-MRVPVSSYSA-N 2 2 142.246 0.690 40 0 ACABLP CCC[NH2+][C@@H]1CC[N@@H+](C)C1 37240264 343163781 /nfs/dbraw/zinc/16/37/81/343163781.db2.gz BQILSFYFLPZTCU-MRVPVSSYSA-N 2 2 142.246 0.690 40 0 ACABLP Cc1c[nH+]c(CCC[NH3+])[nH]1 37507266 343172359 /nfs/dbraw/zinc/17/23/59/343172359.db2.gz GJQMYAJNDMSOKE-UHFFFAOYSA-N 2 2 139.202 0.609 40 0 in-vitro ACABLP Cc1ccc(C[NH2+]CC[NH3+])o1 37712314 343176367 /nfs/dbraw/zinc/17/63/67/343176367.db2.gz AVEVEXXDWZAMCI-UHFFFAOYSA-N 2 2 154.213 0.636 40 0 ACABLP C[NH+](C)CC[NH2+]C[C@H]1CCCOC1 38045957 343183429 /nfs/dbraw/zinc/18/34/29/343183429.db2.gz RZASSNIUWLASCF-SNVBAGLBSA-N 2 2 186.299 0.564 40 0 ACABLP CC(C)([NH3+])Cc1c[nH+]c[nH]1 38809898 343190531 /nfs/dbraw/zinc/19/05/31/343190531.db2.gz JTZKUGOOSKYHBX-UHFFFAOYSA-N 2 2 139.202 0.690 40 0 ACABLP CC(C)([NH3+])Cc1c[nH]c[nH+]1 38809898 343190533 /nfs/dbraw/zinc/19/05/33/343190533.db2.gz JTZKUGOOSKYHBX-UHFFFAOYSA-N 2 2 139.202 0.690 40 0 ACABLP CCCC[N@@H+](CC[NH3+])CCO 42492025 343244305 /nfs/dbraw/zinc/24/43/05/343244305.db2.gz FQZKTDCHMFDTDC-UHFFFAOYSA-N 2 2 160.261 0.040 40 0 ACABLP C[NH+](C)CC1CC[NH+](CC[NH3+])CC1 42388527 343241427 /nfs/dbraw/zinc/24/14/27/343241427.db2.gz AQZHLRZMGQORCZ-UHFFFAOYSA-N 3 2 185.315 0.219 40 0 ACABLP CCCC[N@H+](CC[NH3+])CCO 42492025 343244304 /nfs/dbraw/zinc/24/43/04/343244304.db2.gz FQZKTDCHMFDTDC-UHFFFAOYSA-N 2 2 160.261 0.040 40 0 ACABLP CC(C)[NH2+][C@@H]1CC[N@H+](C)C1 42544412 343245389 /nfs/dbraw/zinc/24/53/89/343245389.db2.gz MZLMGWQXOIZRMW-MRVPVSSYSA-N 2 2 142.246 0.689 40 0 ACABLP CC(C)[NH2+][C@@H]1CC[N@@H+](C)C1 42544412 343245391 /nfs/dbraw/zinc/24/53/91/343245391.db2.gz MZLMGWQXOIZRMW-MRVPVSSYSA-N 2 2 142.246 0.689 40 0 ACABLP C[N@@H+]1CC[C@H]([NH2+]CC2CC2)C1 42545563 343246074 /nfs/dbraw/zinc/24/60/74/343246074.db2.gz SRINUJTZBNYZOQ-VIFPVBQESA-N 2 2 154.257 0.690 40 0 ACABLP C[N@H+]1CC[C@H]([NH2+]CC2CC2)C1 42545563 343246075 /nfs/dbraw/zinc/24/60/75/343246075.db2.gz SRINUJTZBNYZOQ-VIFPVBQESA-N 2 2 154.257 0.690 40 0 ACABLP C[N@@H+]1CC[C@@H]([NH2+]CC2CC2)C1 42545565 343246097 /nfs/dbraw/zinc/24/60/97/343246097.db2.gz SRINUJTZBNYZOQ-SECBINFHSA-N 2 2 154.257 0.690 40 0 ACABLP C[N@H+]1CC[C@@H]([NH2+]CC2CC2)C1 42545565 343246099 /nfs/dbraw/zinc/24/60/99/343246099.db2.gz SRINUJTZBNYZOQ-SECBINFHSA-N 2 2 154.257 0.690 40 0 ACABLP C[N@@H+]1CC[C@@H]([NH2+]C2CCOCC2)C1 42545485 343246531 /nfs/dbraw/zinc/24/65/31/343246531.db2.gz HOPHZIOKGSGCAC-SNVBAGLBSA-N 2 2 184.283 0.459 40 0 ACABLP C[N@H+]1CC[C@@H]([NH2+]C2CCOCC2)C1 42545485 343246533 /nfs/dbraw/zinc/24/65/33/343246533.db2.gz HOPHZIOKGSGCAC-SNVBAGLBSA-N 2 2 184.283 0.459 40 0 ACABLP C[N@H+](CC1CC1)C[C@H]1C[NH2+]CCO1 43802383 343259145 /nfs/dbraw/zinc/25/91/45/343259145.db2.gz YCMRZNXXWZTYMS-SNVBAGLBSA-N 2 2 184.283 0.317 40 0 ACABLP C[N@@H+](CC1CC1)C[C@H]1C[NH2+]CCO1 43802383 343259148 /nfs/dbraw/zinc/25/91/48/343259148.db2.gz YCMRZNXXWZTYMS-SNVBAGLBSA-N 2 2 184.283 0.317 40 0 ACABLP C[N@H+](CC1CC1)C[C@@H]1C[NH2+]CCO1 43802380 343259295 /nfs/dbraw/zinc/25/92/95/343259295.db2.gz YCMRZNXXWZTYMS-JTQLQIEISA-N 2 2 184.283 0.317 40 0 ACABLP C[N@@H+](CC1CC1)C[C@@H]1C[NH2+]CCO1 43802380 343259298 /nfs/dbraw/zinc/25/92/98/343259298.db2.gz YCMRZNXXWZTYMS-JTQLQIEISA-N 2 2 184.283 0.317 40 0 ACABLP C[N@@H+]1CC[C@H]([NH2+]C2CCC2)C1 44481919 343266570 /nfs/dbraw/zinc/26/65/70/343266570.db2.gz OZIFWLFNNIMRPB-VIFPVBQESA-N 2 2 154.257 0.833 40 0 ACABLP C[N@H+]1CC[C@H]([NH2+]C2CCC2)C1 44481919 343266573 /nfs/dbraw/zinc/26/65/73/343266573.db2.gz OZIFWLFNNIMRPB-VIFPVBQESA-N 2 2 154.257 0.833 40 0 ACABLP C[N@@H+]1CC[C@@H]([NH2+]C2CCC2)C1 44481920 343266744 /nfs/dbraw/zinc/26/67/44/343266744.db2.gz OZIFWLFNNIMRPB-SECBINFHSA-N 2 2 154.257 0.833 40 0 ACABLP C[N@H+]1CC[C@@H]([NH2+]C2CCC2)C1 44481920 343266746 /nfs/dbraw/zinc/26/67/46/343266746.db2.gz OZIFWLFNNIMRPB-SECBINFHSA-N 2 2 154.257 0.833 40 0 ACABLP Cc1nc(NN)[nH+]c2c1C[N@H+](C)CC2 49474130 343275473 /nfs/dbraw/zinc/27/54/73/343275473.db2.gz PSRFABJJKDSQNB-UHFFFAOYSA-N 2 2 193.254 0.059 40 0 ACABLP Cc1nc(NN)[nH+]c2c1C[N@@H+](C)CC2 49474130 343275474 /nfs/dbraw/zinc/27/54/74/343275474.db2.gz PSRFABJJKDSQNB-UHFFFAOYSA-N 2 2 193.254 0.059 40 0 ACABLP Cn1cccc1C[NH2+][C@H]1CC[N@H+](C)C1 50596190 343285244 /nfs/dbraw/zinc/28/52/44/343285244.db2.gz MDTPEVNDQVUWDB-JTQLQIEISA-N 2 2 193.294 0.819 40 0 ACABLP Cn1cccc1C[NH2+][C@H]1CC[N@@H+](C)C1 50596190 343285246 /nfs/dbraw/zinc/28/52/46/343285246.db2.gz MDTPEVNDQVUWDB-JTQLQIEISA-N 2 2 193.294 0.819 40 0 ACABLP Cn1cccc1C[NH2+][C@@H]1CC[N@H+](C)C1 50596188 343285350 /nfs/dbraw/zinc/28/53/50/343285350.db2.gz MDTPEVNDQVUWDB-SNVBAGLBSA-N 2 2 193.294 0.819 40 0 ACABLP Cn1cccc1C[NH2+][C@@H]1CC[N@@H+](C)C1 50596188 343285352 /nfs/dbraw/zinc/28/53/52/343285352.db2.gz MDTPEVNDQVUWDB-SNVBAGLBSA-N 2 2 193.294 0.819 40 0 ACABLP C[N@H+]1CCC[C@H]1C[NH2+]C1CC1 53649297 343314677 /nfs/dbraw/zinc/31/46/77/343314677.db2.gz YAVLGDHKFWIHRG-VIFPVBQESA-N 2 2 154.257 0.833 40 0 ACABLP C[N@@H+]1CCC[C@H]1C[NH2+]C1CC1 53649297 343314675 /nfs/dbraw/zinc/31/46/75/343314675.db2.gz YAVLGDHKFWIHRG-VIFPVBQESA-N 2 2 154.257 0.833 40 0 ACABLP C[N@@H+]1CCC[C@@H]1C[NH2+]C1CC1 53649295 343314692 /nfs/dbraw/zinc/31/46/92/343314692.db2.gz YAVLGDHKFWIHRG-SECBINFHSA-N 2 2 154.257 0.833 40 0 ACABLP C[N@H+]1CCC[C@@H]1C[NH2+]C1CC1 53649295 343314695 /nfs/dbraw/zinc/31/46/95/343314695.db2.gz YAVLGDHKFWIHRG-SECBINFHSA-N 2 2 154.257 0.833 40 0 ACABLP C[NH+](C)CCC[NH2+]Cc1cncnc1 54766986 343328726 /nfs/dbraw/zinc/32/87/26/343328726.db2.gz WRKFEUXIRDQSLK-UHFFFAOYSA-N 2 2 194.282 0.518 40 0 ACABLP [NH3+][C@H]1C[N@H+](Cc2ccccc2)C[C@H]1O 59689548 343346869 /nfs/dbraw/zinc/34/68/69/343346869.db2.gz ZANDUPWJZBUGCQ-WDEREUQCSA-N 2 2 192.262 0.190 40 0 ACABLP [NH3+][C@H]1C[N@@H+](Cc2ccccc2)C[C@H]1O 59689548 343346872 /nfs/dbraw/zinc/34/68/72/343346872.db2.gz ZANDUPWJZBUGCQ-WDEREUQCSA-N 2 2 192.262 0.190 40 0 ACABLP C[C@H]1CC[C@H]([NH+](C)C)C[NH2+]1 62948603 343387239 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343600560 /nfs/dbraw/zinc/60/05/60/343600560.db2.gz AKEHHWOHPGUYOD-IUCAKERBSA-N 2 2 180.251 0.944 40 0 ACABLP Cc1ccc([C@@H]2C[N@H+](C)C[C@@H]2[NH3+])o1 82396430 343600629 /nfs/dbraw/zinc/60/06/29/343600629.db2.gz AKEHHWOHPGUYOD-BDAKNGLRSA-N 2 2 180.251 0.944 40 0 ACABLP Cc1ccc([C@@H]2C[N@@H+](C)C[C@@H]2[NH3+])o1 82396430 343600632 /nfs/dbraw/zinc/60/06/32/343600632.db2.gz AKEHHWOHPGUYOD-BDAKNGLRSA-N 2 2 180.251 0.944 40 0 ACABLP C[N@H+]1CCC[C@]2(C[NH2+]CCO2)C1 82400810 343601031 /nfs/dbraw/zinc/60/10/31/343601031.db2.gz CCIMEWLHGXLPAX-VIFPVBQESA-N 2 2 170.256 0.071 40 0 ACABLP C[N@@H+]1C[C@@H]([NH3+])[C@@H](c2ccco2)C1 82402980 343601058 /nfs/dbraw/zinc/60/10/58/343601058.db2.gz DAFADGMRUAPRMG-JGVFFNPUSA-N 2 2 166.224 0.636 40 0 ACABLP C[N@H+]1C[C@@H]([NH3+])[C@@H](c2ccco2)C1 82402980 343601061 /nfs/dbraw/zinc/60/10/61/343601061.db2.gz DAFADGMRUAPRMG-JGVFFNPUSA-N 2 2 166.224 0.636 40 0 ACABLP C[N@@H+]1C[C@@H]([NH3+])[C@@H](c2cccnc2)C1 82398117 343601107 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CCIMEWLHGXLPAX-SECBINFHSA-N 2 2 170.256 0.071 40 0 ACABLP C[N@@H+]1CC[C@]2(CCCC[NH2+]2)C1 82406906 343602432 /nfs/dbraw/zinc/60/24/32/343602432.db2.gz OQCQPSOJCPSORG-SECBINFHSA-N 2 2 154.257 0.834 40 0 ACABLP C[N@H+]1CC[C@]2(CCCC[NH2+]2)C1 82406906 343602434 /nfs/dbraw/zinc/60/24/34/343602434.db2.gz OQCQPSOJCPSORG-SECBINFHSA-N 2 2 154.257 0.834 40 0 ACABLP C[N@@H+]1CC[C@@]2(CCCC[NH2+]2)C1 82406907 343602441 /nfs/dbraw/zinc/60/24/41/343602441.db2.gz OQCQPSOJCPSORG-VIFPVBQESA-N 2 2 154.257 0.834 40 0 ACABLP C[N@H+]1CC[C@@]2(CCCC[NH2+]2)C1 82406907 343602443 /nfs/dbraw/zinc/60/24/43/343602443.db2.gz OQCQPSOJCPSORG-VIFPVBQESA-N 2 2 154.257 0.834 40 0 ACABLP CC[C@H](C)[N@@H+]1CCOC2(C[NH2+]C2)C1 96050995 343694388 /nfs/dbraw/zinc/69/43/88/343694388.db2.gz DLKCZGZIXJFTFR-VIFPVBQESA-N 2 2 184.283 0.459 40 0 ACABLP CC[C@H](C)[N@H+]1CCOC2(C[NH2+]C2)C1 96050995 343694389 /nfs/dbraw/zinc/69/43/89/343694389.db2.gz DLKCZGZIXJFTFR-VIFPVBQESA-N 2 2 184.283 0.459 40 0 ACABLP 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/nfs/dbraw/zinc/99/83/21/343998321.db2.gz HYMZONSDIHUDRS-LURJTMIESA-N 2 2 141.218 0.407 40 0 ACABLP C1[NH2+]C[C@H]2C[C@@H]3CC[N@H+]3[C@H]12 147131713 344043140 /nfs/dbraw/zinc/04/31/40/344043140.db2.gz UHXHEZZUORBPBE-GJMOJQLCSA-N 2 2 138.214 0.052 40 0 ACABLP C1[NH2+]C[C@H]2C[C@@H]3CC[N@@H+]3[C@H]12 147131713 344043142 /nfs/dbraw/zinc/04/31/42/344043142.db2.gz UHXHEZZUORBPBE-GJMOJQLCSA-N 2 2 138.214 0.052 40 0 ACABLP [NH3+]CCCOCc1c[nH]c[nH+]1 165109561 344258526 /nfs/dbraw/zinc/25/85/26/344258526.db2.gz NNUFRXMLDBSQHG-UHFFFAOYSA-N 2 2 155.201 0.275 40 0 ACABLP [NH3+]CCCOCc1c[nH+]c[nH]1 165109561 344258529 /nfs/dbraw/zinc/25/85/29/344258529.db2.gz NNUFRXMLDBSQHG-UHFFFAOYSA-N 2 2 155.201 0.275 40 0 ACABLP C[N@@H+]1C[C@H]([NH3+])[C@H](c2cccnc2)C1 216435513 344397507 /nfs/dbraw/zinc/39/75/07/344397507.db2.gz JDLPZGOARPNJMP-UWVGGRQHSA-N 2 2 177.251 0.438 40 0 ACABLP C[N@H+]1C[C@H]([NH3+])[C@H](c2cccnc2)C1 216435513 344397510 /nfs/dbraw/zinc/39/75/10/344397510.db2.gz JDLPZGOARPNJMP-UWVGGRQHSA-N 2 2 177.251 0.438 40 0 ACABLP C[N@@H+]1C[C@H]([NH3+])[C@H](c2ccco2)C1 216435681 344397527 /nfs/dbraw/zinc/39/75/27/344397527.db2.gz DAFADGMRUAPRMG-SFYZADRCSA-N 2 2 166.224 0.636 40 0 ACABLP C[N@H+]1C[C@H]([NH3+])[C@H](c2ccco2)C1 216435681 344397530 /nfs/dbraw/zinc/39/75/30/344397530.db2.gz DAFADGMRUAPRMG-SFYZADRCSA-N 2 2 166.224 0.636 40 0 ACABLP Cc1ccc([C@@H]2C[N@H+](C)C[C@H]2[NH3+])o1 216435439 344397748 /nfs/dbraw/zinc/39/77/48/344397748.db2.gz AKEHHWOHPGUYOD-RKDXNWHRSA-N 2 2 180.251 0.944 40 0 ACABLP Cc1ccc([C@@H]2C[N@@H+](C)C[C@H]2[NH3+])o1 216435439 344397749 /nfs/dbraw/zinc/39/77/49/344397749.db2.gz AKEHHWOHPGUYOD-RKDXNWHRSA-N 2 2 180.251 0.944 40 0 ACABLP Cc1cc(N(C)C)nc(NCC[NH3+])[nH+]1 217507674 344402178 /nfs/dbraw/zinc/40/21/78/344402178.db2.gz PDNRCTMXZPJSSC-UHFFFAOYSA-N 2 2 195.270 0.222 40 0 ACABLP C[NH+](C)CCNc1cc[nH+]cc1C[NH3+] 217525469 344402665 /nfs/dbraw/zinc/40/26/65/344402665.db2.gz UJOVECUXMBYGSS-UHFFFAOYSA-N 3 2 194.282 0.514 40 0 ACABLP C[NH+](C)CCC[NH2+][C@H]1CCCC[C@@H]1[NH3+] 218854023 344417280 /nfs/dbraw/zinc/41/72/80/344417280.db2.gz HXFNVQDENQQMOA-QWRGUYRKSA-N 3 2 199.342 0.798 40 0 ACABLP C[NH+](C)CCC[NH2+][C@@H]1CCCC[C@H]1[NH3+] 218854105 344417307 /nfs/dbraw/zinc/41/73/07/344417307.db2.gz HXFNVQDENQQMOA-GHMZBOCLSA-N 3 2 199.342 0.798 40 0 ACABLP C[NH+](C)CCC[NH2+][C@H]1CCCC[C@H]1[NH3+] 218854173 344417393 /nfs/dbraw/zinc/41/73/93/344417393.db2.gz HXFNVQDENQQMOA-MNOVXSKESA-N 3 2 199.342 0.798 40 0 ACABLP C[NH+](C)CCNc1cc[nH+]nc1 225734721 344485268 /nfs/dbraw/zinc/48/52/68/344485268.db2.gz IHRDXZOYBCVKOZ-UHFFFAOYSA-N 2 2 166.228 0.450 40 0 ACABLP C[NH2+][C@@H]1CCC[C@@H](n2cc[nH+]c2)[C@@H]1O 585263586 346760710 /nfs/dbraw/zinc/76/07/10/346760710.db2.gz SXLCDDHLYSQPPD-OPRDCNLKSA-N 2 2 195.266 0.557 40 0 ACABLP C[NH2+][C@@H]1CC[C@@H](n2cc[nH+]c2)[C@@H]1O 585263563 346760724 /nfs/dbraw/zinc/76/07/24/346760724.db2.gz PVHWXTOQEGPWHB-IWSPIJDZSA-N 2 2 181.239 0.167 40 0 ACABLP [NH3+]Cc1noc(C[NH+]2CCCC2)n1 16944069 351381201 /nfs/dbraw/zinc/38/12/01/351381201.db2.gz LWXRLKZPQIPAAT-UHFFFAOYSA-N 2 2 182.227 0.124 40 0 ACABLP [NH3+]Cc1noc(C[NH+]2CCCCC2)n1 16944072 351381416 /nfs/dbraw/zinc/38/14/16/351381416.db2.gz SAEBWYJHLUAZLA-UHFFFAOYSA-N 2 2 196.254 0.514 40 0 ACABLP CC(C)([NH3+])C[NH2+]CC(C)(C)[NH3+] 19366928 351389391 /nfs/dbraw/zinc/38/93/91/351389391.db2.gz LAFADOMFLHUDQO-UHFFFAOYSA-N 3 2 159.277 0.051 40 0 ACABLP C[C@@]([NH3+])(C[NH3+])c1ccccc1 22043002 351411314 /nfs/dbraw/zinc/41/13/14/351411314.db2.gz QWTBDURSHGHHTA-SECBINFHSA-N 2 2 150.225 0.819 40 0 in-vitro ACABLP C[NH+](C)CC[NH2+]CC1CCC1 37180682 351464605 /nfs/dbraw/zinc/46/46/05/351464605.db2.gz RPLMTBQQLYECMU-UHFFFAOYSA-N 2 2 156.273 0.938 40 0 ACABLP c1cn(CC2C[NH2+]C2)c[nH+]1 39078323 351488487 /nfs/dbraw/zinc/48/84/87/351488487.db2.gz QAEKGOIRAHLOSM-UHFFFAOYSA-N 2 2 137.186 0.103 40 0 ACABLP c1ccc(N2C[C@@H]3C[NH2+]C[C@H]3C2)[nH+]c1 40424692 351506463 /nfs/dbraw/zinc/50/64/63/351506463.db2.gz FYPFZIWUUJPLNF-UWVGGRQHSA-N 2 2 189.262 0.737 40 0 ACABLP c1ccc(N2C[C@@H]3C[NH2+]C[C@@H]3C2)[nH+]c1 40424690 351506598 /nfs/dbraw/zinc/50/65/98/351506598.db2.gz FYPFZIWUUJPLNF-AOOOYVTPSA-N 2 2 189.262 0.737 40 0 ACABLP CC(C)C[NH2+][C@H]1CC[N@H+](C)C1 42543953 351522274 /nfs/dbraw/zinc/52/22/74/351522274.db2.gz HNMHXBYSUXFPRP-VIFPVBQESA-N 2 2 156.273 0.936 40 0 ACABLP CC(C)C[NH2+][C@H]1CC[N@@H+](C)C1 42543953 351522279 /nfs/dbraw/zinc/52/22/79/351522279.db2.gz HNMHXBYSUXFPRP-VIFPVBQESA-N 2 2 156.273 0.936 40 0 ACABLP CC(C)C[NH2+][C@@H]1CC[N@H+](C)C1 42543951 351522620 /nfs/dbraw/zinc/52/26/20/351522620.db2.gz HNMHXBYSUXFPRP-SECBINFHSA-N 2 2 156.273 0.936 40 0 ACABLP CC(C)C[NH2+][C@@H]1CC[N@@H+](C)C1 42543951 351522622 /nfs/dbraw/zinc/52/26/22/351522622.db2.gz HNMHXBYSUXFPRP-SECBINFHSA-N 2 2 156.273 0.936 40 0 ACABLP C[N@H+](C1CC1)[C@H]1CCC[NH2+]C1 43501330 351529719 /nfs/dbraw/zinc/52/97/19/351529719.db2.gz ZLUPUGLZFNAERG-VIFPVBQESA-N 2 2 154.257 0.833 40 0 ACABLP C[N@@H+](C1CC1)[C@H]1CCC[NH2+]C1 43501330 351529724 /nfs/dbraw/zinc/52/97/24/351529724.db2.gz ZLUPUGLZFNAERG-VIFPVBQESA-N 2 2 154.257 0.833 40 0 ACABLP C[N@H+](C1CC1)[C@@H]1CCC[NH2+]C1 43501329 351529877 /nfs/dbraw/zinc/52/98/77/351529877.db2.gz ZLUPUGLZFNAERG-SECBINFHSA-N 2 2 154.257 0.833 40 0 ACABLP C[N@@H+](C1CC1)[C@@H]1CCC[NH2+]C1 43501329 351529884 /nfs/dbraw/zinc/52/98/84/351529884.db2.gz ZLUPUGLZFNAERG-SECBINFHSA-N 2 2 154.257 0.833 40 0 ACABLP c1[nH]c(C[NH2+]C2CC2)c[nH+]1 54762800 351575063 /nfs/dbraw/zinc/57/50/63/351575063.db2.gz BDWDFTUTFZMBTO-UHFFFAOYSA-N 2 2 137.186 0.662 40 0 ACABLP C[C@@H]1CC[C@@H]([NH+](C)C)C[NH2+]1 62948604 351590811 /nfs/dbraw/zinc/59/08/11/351590811.db2.gz DUAQLYZIXCQCFG-HTQZYQBOSA-N 2 2 142.246 0.689 40 0 ACABLP C[C@@H]1CC[C@H]([NH+](C)C)C[NH2+]1 62948602 351590997 /nfs/dbraw/zinc/59/09/97/351590997.db2.gz DUAQLYZIXCQCFG-SFYZADRCSA-N 2 2 142.246 0.689 40 0 ACABLP C[C@@]([NH3+])(C[NH3+])c1cccs1 70453211 351603857 /nfs/dbraw/zinc/60/38/57/351603857.db2.gz UPCDKOIYTVQKMQ-SSDOTTSWSA-N 2 2 156.254 0.881 40 0 ACABLP C[C@@H]1C[C@@H]1C[N@@H+]1CCC[NH2+]CC1 72209957 351616858 /nfs/dbraw/zinc/61/68/58/351616858.db2.gz UFTQHKQJHVWNQM-NXEZZACHSA-N 2 2 168.284 0.938 40 0 ACABLP C[C@@H]1C[C@@H]1C[N@H+]1CCC[NH2+]CC1 72209957 351616863 /nfs/dbraw/zinc/61/68/63/351616863.db2.gz UFTQHKQJHVWNQM-NXEZZACHSA-N 2 2 168.284 0.938 40 0 ACABLP C[C@@H]1C[C@H]1C[N@@H+]1CCC[NH2+]CC1 72209959 351617169 /nfs/dbraw/zinc/61/71/69/351617169.db2.gz UFTQHKQJHVWNQM-ZJUUUORDSA-N 2 2 168.284 0.938 40 0 ACABLP C[C@@H]1C[C@H]1C[N@H+]1CCC[NH2+]CC1 72209959 351617172 /nfs/dbraw/zinc/61/71/72/351617172.db2.gz UFTQHKQJHVWNQM-ZJUUUORDSA-N 2 2 168.284 0.938 40 0 ACABLP c1cn(CCn2cc[nH+]c2)c[nH+]1 82619208 351640627 /nfs/dbraw/zinc/64/06/27/351640627.db2.gz YBXNRUYDSYXYFU-UHFFFAOYSA-N 2 2 162.196 0.780 40 0 ACABLP CC(C)C[N@@H+]1C[C@@H]2C[NH2+]C[C@H](C1)O2 96252592 351679795 /nfs/dbraw/zinc/67/97/95/351679795.db2.gz AJFZISMRTXXPRW-AOOOYVTPSA-N 2 2 184.283 0.315 40 0 ACABLP CC[C@@H](C)[N@@H+]1CCOC2(C[NH2+]C2)C1 96050994 351679263 /nfs/dbraw/zinc/67/92/63/351679263.db2.gz DLKCZGZIXJFTFR-SECBINFHSA-N 2 2 184.283 0.459 40 0 ACABLP CC[C@@H](C)[N@H+]1CCOC2(C[NH2+]C2)C1 96050994 351679266 /nfs/dbraw/zinc/67/92/66/351679266.db2.gz DLKCZGZIXJFTFR-SECBINFHSA-N 2 2 184.283 0.459 40 0 ACABLP CC(C)C[N@H+]1C[C@@H]2C[NH2+]C[C@H](C1)O2 96252592 351679799 /nfs/dbraw/zinc/67/97/99/351679799.db2.gz AJFZISMRTXXPRW-AOOOYVTPSA-N 2 2 184.283 0.315 40 0 ACABLP C[C@@]([NH3+])(C[NH3+])c1ccncc1 96509470 351680875 /nfs/dbraw/zinc/68/08/75/351680875.db2.gz CCJNSBZSKFASSY-MRVPVSSYSA-N 2 2 151.213 0.214 40 0 ACABLP C[C@@H]1C[NH2+]C[C@@H]([NH+](C)C)C1 107259518 351718712 /nfs/dbraw/zinc/71/87/12/351718712.db2.gz NDDKCFKQFCZNEO-YUMQZZPRSA-N 2 2 142.246 0.546 40 0 ACABLP C[C@@H]1[NH2+]CCC[C@@H]1[NH+](C)C 107259636 351718984 /nfs/dbraw/zinc/71/89/84/351718984.db2.gz FRKBRPAKOHHAKF-YUMQZZPRSA-N 2 2 142.246 0.689 40 0 ACABLP C[C@@H]1C[NH2+]C[C@H]([NH+](C)C)C1 107259523 351719248 /nfs/dbraw/zinc/71/92/48/351719248.db2.gz NDDKCFKQFCZNEO-JGVFFNPUSA-N 2 2 142.246 0.546 40 0 ACABLP C[C@@H]1[NH2+]CCC[C@H]1[NH+](C)C 107259631 351719288 /nfs/dbraw/zinc/71/92/88/351719288.db2.gz FRKBRPAKOHHAKF-JGVFFNPUSA-N 2 2 142.246 0.689 40 0 ACABLP CC[N@@H+]1CC[C@H]([NH3+])[C@@H](F)C1 118529835 351726571 /nfs/dbraw/zinc/72/65/71/351726571.db2.gz LRIARRCQACXUJM-BQBZGAKWSA-N 2 2 146.209 0.377 40 0 ACABLP CC[N@H+]1CC[C@H]([NH3+])[C@@H](F)C1 118529835 351726573 /nfs/dbraw/zinc/72/65/73/351726573.db2.gz LRIARRCQACXUJM-BQBZGAKWSA-N 2 2 146.209 0.377 40 0 ACABLP C[NH+](C)CCNc1c[nH+]cc(N)c1 122063788 351726943 /nfs/dbraw/zinc/72/69/43/351726943.db2.gz DXUPSXBGMGBMLE-UHFFFAOYSA-N 2 2 180.255 0.637 40 0 ACABLP C[N@H+]1C[C@H](c2ccco2)[C@@H]([NH3+])C1 225607095 351797581 /nfs/dbraw/zinc/79/75/81/351797581.db2.gz DAFADGMRUAPRMG-YUMQZZPRSA-N 2 2 166.224 0.636 40 0 ACABLP C[N@@H+]1C[C@H](c2ccco2)[C@@H]([NH3+])C1 225607095 351797584 /nfs/dbraw/zinc/79/75/84/351797584.db2.gz DAFADGMRUAPRMG-YUMQZZPRSA-N 2 2 166.224 0.636 40 0 ACABLP C[N@H+]1C[C@H](c2cccnc2)[C@@H]([NH3+])C1 225607060 351797883 /nfs/dbraw/zinc/79/78/83/351797883.db2.gz JDLPZGOARPNJMP-ZJUUUORDSA-N 2 2 177.251 0.438 40 0 ACABLP C[N@@H+]1C[C@H](c2cccnc2)[C@@H]([NH3+])C1 225607060 351797887 /nfs/dbraw/zinc/79/78/87/351797887.db2.gz JDLPZGOARPNJMP-ZJUUUORDSA-N 2 2 177.251 0.438 40 0 ACABLP C1CCC([NH+]2CC3(C[NH2+]C3)C2)C1 238059083 351818521 /nfs/dbraw/zinc/81/85/21/351818521.db2.gz NYIIPELTELIQQW-UHFFFAOYSA-N 2 2 166.268 0.834 40 0 ACABLP CCC[N@@H+]1CC[C@@H]([NH3+])[C@@H](F)C1 252478456 351839114 /nfs/dbraw/zinc/83/91/14/351839114.db2.gz AMSZEDVBSNCLHD-JGVFFNPUSA-N 2 2 160.236 0.768 40 0 ACABLP CCC[N@H+]1CC[C@@H]([NH3+])[C@@H](F)C1 252478456 351839118 /nfs/dbraw/zinc/83/91/18/351839118.db2.gz AMSZEDVBSNCLHD-JGVFFNPUSA-N 2 2 160.236 0.768 40 0 ACABLP CCC[N@@H+]1CC[C@H]([NH3+])[C@@H](F)C1 252478458 351839168 /nfs/dbraw/zinc/83/91/68/351839168.db2.gz AMSZEDVBSNCLHD-YUMQZZPRSA-N 2 2 160.236 0.768 40 0 ACABLP CCC[N@H+]1CC[C@H]([NH3+])[C@@H](F)C1 252478458 351839171 /nfs/dbraw/zinc/83/91/71/351839171.db2.gz AMSZEDVBSNCLHD-YUMQZZPRSA-N 2 2 160.236 0.768 40 0 ACABLP CCC[N@@H+]1CC[C@H]([NH3+])[C@H](F)C1 252478457 351839260 /nfs/dbraw/zinc/83/92/60/351839260.db2.gz AMSZEDVBSNCLHD-SFYZADRCSA-N 2 2 160.236 0.768 40 0 ACABLP CCC[N@H+]1CC[C@H]([NH3+])[C@H](F)C1 252478457 351839264 /nfs/dbraw/zinc/83/92/64/351839264.db2.gz AMSZEDVBSNCLHD-SFYZADRCSA-N 2 2 160.236 0.768 40 0 ACABLP CCC[N@@H+]1CC[C@@H]([NH3+])[C@H](F)C1 252478455 351839293 /nfs/dbraw/zinc/83/92/93/351839293.db2.gz AMSZEDVBSNCLHD-HTQZYQBOSA-N 2 2 160.236 0.768 40 0 ACABLP CCC[N@H+]1CC[C@@H]([NH3+])[C@H](F)C1 252478455 351839296 /nfs/dbraw/zinc/83/92/96/351839296.db2.gz AMSZEDVBSNCLHD-HTQZYQBOSA-N 2 2 160.236 0.768 40 0 ACABLP C[C@H]([NH3+])[C@@H](C)OCc1c[nH]c[nH+]1 257197961 351849233 /nfs/dbraw/zinc/84/92/33/351849233.db2.gz OUFLFVMEXPWIDN-NKWVEPMBSA-N 2 2 169.228 0.662 40 0 ACABLP C[C@H](OCc1c[nH]c[nH+]1)[C@@H](C)[NH3+] 257197963 351848941 /nfs/dbraw/zinc/84/89/41/351848941.db2.gz OUFLFVMEXPWIDN-RQJHMYQMSA-N 2 2 169.228 0.662 40 0 ACABLP C[C@H](OCc1c[nH+]c[nH]1)[C@@H](C)[NH3+] 257197963 351848942 /nfs/dbraw/zinc/84/89/42/351848942.db2.gz OUFLFVMEXPWIDN-RQJHMYQMSA-N 2 2 169.228 0.662 40 0 ACABLP C[C@H]([NH3+])[C@@H](C)OCc1c[nH+]c[nH]1 257197961 351849236 /nfs/dbraw/zinc/84/92/36/351849236.db2.gz OUFLFVMEXPWIDN-NKWVEPMBSA-N 2 2 169.228 0.662 40 0 ACABLP O[C@H]1CC[NH2+]CC[C@@H]1n1cc[nH+]c1 257313933 351849324 /nfs/dbraw/zinc/84/93/24/351849324.db2.gz UUSLZLKUTAXYOT-IUCAKERBSA-N 2 2 181.239 0.169 40 0 ACABLP C[C@H]([NH3+])[C@H](C)OCc1c[nH]c[nH+]1 257197960 351849365 /nfs/dbraw/zinc/84/93/65/351849365.db2.gz OUFLFVMEXPWIDN-BQBZGAKWSA-N 2 2 169.228 0.662 40 0 ACABLP C[C@H]([NH3+])[C@H](C)OCc1c[nH+]c[nH]1 257197960 351849367 /nfs/dbraw/zinc/84/93/67/351849367.db2.gz OUFLFVMEXPWIDN-BQBZGAKWSA-N 2 2 169.228 0.662 40 0 ACABLP c1cnc(C[NH2+]C2CC[NH2+]CC2)cn1 91352869 371655476 /nfs/dbraw/zinc/65/54/76/371655476.db2.gz FMBXVFKAHHPCSP-UHFFFAOYSA-N 2 2 192.266 0.318 40 0 ACABLP Cc1[nH+]c(C)n2c1C[NH2+]CC2 20444055 375291861 /nfs/dbraw/zinc/29/18/61/375291861.db2.gz PJGDNWHBPXCOKM-UHFFFAOYSA-N 2 2 151.213 0.603 40 0 in-vitro ACABLP CC(C)[N@@H+]1CC[C@@H]([NH3+])[C@@H](F)C1 238181020 375427067 /nfs/dbraw/zinc/42/70/67/375427067.db2.gz WHUGASPCEPXQQM-JGVFFNPUSA-N 2 2 160.236 0.766 40 0 ACABLP CC(C)[N@H+]1CC[C@@H]([NH3+])[C@@H](F)C1 238181020 375427076 /nfs/dbraw/zinc/42/70/76/375427076.db2.gz WHUGASPCEPXQQM-JGVFFNPUSA-N 2 2 160.236 0.766 40 0 ACABLP CC(C)[N@@H+]1CC[C@H]([NH3+])[C@@H](F)C1 238181766 375427143 /nfs/dbraw/zinc/42/71/43/375427143.db2.gz WHUGASPCEPXQQM-YUMQZZPRSA-N 2 2 160.236 0.766 40 0 ACABLP CC(C)[N@H+]1CC[C@H]([NH3+])[C@@H](F)C1 238181766 375427148 /nfs/dbraw/zinc/42/71/48/375427148.db2.gz WHUGASPCEPXQQM-YUMQZZPRSA-N 2 2 160.236 0.766 40 0 ACABLP CC[NH+](CC)C1CCN([NH3+])CC1 228904574 520568440 /nfs/dbraw/zinc/56/84/40/520568440.db2.gz VMBYDMVUIJTHJT-UHFFFAOYSA-N 2 2 171.288 0.666 40 0 ACABLP [NH3+]Cc1c[nH+]ccc1N1CCOCC1 83141977 527263778 /nfs/dbraw/zinc/26/37/78/527263778.db2.gz MHYFUIBTOIKCKM-UHFFFAOYSA-N 2 2 193.250 0.377 40 0 ACABLP