smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[N@@H+]1CC[C@H]2C[C@@]2([NH3+])C1 250594947 572490308 /nfs/dbraw/zinc/49/03/08/572490308.db2.gz IKXGPPHDHKWSSZ-NKWVEPMBSA-N 2 1 126.203 0.039 40 0 ACABMP C[N@H+]1CC[C@H]2C[C@@]2([NH3+])C1 250594947 572490311 /nfs/dbraw/zinc/49/03/11/572490311.db2.gz IKXGPPHDHKWSSZ-NKWVEPMBSA-N 2 1 126.203 0.039 40 0 ACABMP CC[NH2+]CCC[N@@H+](C)CC 42409480 572015323 /nfs/dbraw/zinc/01/53/23/572015323.db2.gz ANYZOAFGZSOFNZ-UHFFFAOYSA-N 2 1 144.262 0.938 40 0 ACABMP C[N@H+]1CC[C@H]([NH3+])CC1(C)C 104648451 573121458 /nfs/dbraw/zinc/12/14/58/573121458.db2.gz DQFBNRXNAGDFMN-ZETCQYMHSA-N 2 1 142.246 0.818 40 0 ACABMP C[NH+]1C2CC3CC1CC(C2)[NH2+]3 60137516 1169099868 /nfs/dbraw/zinc/09/98/68/1169099868.db2.gz LUQRPHRPONSIJV-UHFFFAOYSA-N 2 1 152.241 0.583 40 0 ACABMP C[N@H+]1CCC12CC[NH2+]CC2 88189682 1169127336 /nfs/dbraw/zinc/12/73/36/1169127336.db2.gz LOCFMACIKGSCOQ-UHFFFAOYSA-N 2 1 140.230 0.444 40 0 ACABMP Nc1[nH+]cccc1N1CC[NH2+]CC1 122788690 1169164457 /nfs/dbraw/zinc/16/44/57/1169164457.db2.gz LTEBKKFVDRXZHW-UHFFFAOYSA-N 2 1 178.239 0.073 40 0 ACABMP C[N@H+]1C[C@H]2CC[C@@H](C[NH3+])C[C@@H]2C1 169794909 1169294150 /nfs/dbraw/zinc/29/41/50/1169294150.db2.gz KMKLGROJUUVCRC-OPRDCNLKSA-N 2 1 168.284 0.923 40 0 ACABMP [NH3+][C@H]1[C@@H]2C[N@H+](C3CCCC3)C[C@H]12 259418248 1169440729 /nfs/dbraw/zinc/44/07/29/1169440729.db2.gz SRDAUQGGYPSQNT-MYJAWHEDSA-N 2 1 166.268 0.818 40 0 ACABMP CC1(C)[C@@H]([NH3+])C2CC[NH+]1CC2 606303203 1169694240 /nfs/dbraw/zinc/69/42/40/1169694240.db2.gz NYVYKDKLJTYRFP-QMMMGPOBSA-N 2 1 154.257 0.818 40 0 ACABMP CC1(C)[C@H]([NH3+])C2CC[NH+]1CC2 606303201 1169695127 /nfs/dbraw/zinc/69/51/27/1169695127.db2.gz NYVYKDKLJTYRFP-MRVPVSSYSA-N 2 1 154.257 0.818 40 0 ACABMP [NH3+]C1CCCC[NH2+]C1 1560407619 1170663203 /nfs/dbraw/zinc/66/32/03/1170663203.db2.gz UQPXZANMKVLQDV-UHFFFAOYSA-N 2 1 113.184 0.251 40 0 ACABMP CC(C)CC[NH2+]CC[NH3+] 19732709 572198526 /nfs/dbraw/zinc/19/85/26/572198526.db2.gz DJOJMRGVQZGIJZ-UHFFFAOYSA-N 2 1 130.235 0.581 40 0 ACABMP C[N@H+]1CC[C@@H]2C[C@@H]([NH3+])C[C@@H]21 76574402 572352226 /nfs/dbraw/zinc/35/22/26/572352226.db2.gz IPYGPURFOILEKU-PRJMDXOYSA-N 2 1 140.230 0.428 40 0 ACABMP C[N@H+]1CCC[C@@H]2C[C@@H]([NH3+])C[C@@H]21 76590367 572359578 /nfs/dbraw/zinc/35/95/78/572359578.db2.gz CUNREIGKDUBMPI-HLTSFMKQSA-N 2 1 154.257 0.818 40 0 ACABMP C[N@H+]1CCC[C@@H]2C[C@@H]([NH3+])C[C@H]21 250563051 572478845 /nfs/dbraw/zinc/47/88/45/572478845.db2.gz CUNREIGKDUBMPI-IWSPIJDZSA-N 2 1 154.257 0.818 40 0 ACABMP C[N@H+]1CCC[C@@H]2C[C@H]([NH3+])C[C@@H]21 250563052 572479278 /nfs/dbraw/zinc/47/92/78/572479278.db2.gz CUNREIGKDUBMPI-VGMNWLOBSA-N 2 1 154.257 0.818 40 0 ACABMP C[N@H+]1CCC[C@@H]2C[C@H]([NH3+])C[C@H]21 250563049 572483111 /nfs/dbraw/zinc/48/31/11/572483111.db2.gz CUNREIGKDUBMPI-HRDYMLBCSA-N 2 1 154.257 0.818 40 0 ACABMP C[N@H+]1CC[C@@H]2C[C@H]([NH3+])C[C@@H]21 250595532 572491683 /nfs/dbraw/zinc/49/16/83/572491683.db2.gz IPYGPURFOILEKU-CSMHCCOUSA-N 2 1 140.230 0.428 40 0 ACABMP C[N@H+]1CC[C@@H]2C[C@@H]([NH3+])C[C@H]21 250595528 572492496 /nfs/dbraw/zinc/49/24/96/572492496.db2.gz IPYGPURFOILEKU-BWZBUEFSSA-N 2 1 140.230 0.428 40 0 ACABMP C[N@H+]1CC[C@@H]2C[C@H]([NH3+])C[C@H]21 250595533 572492560 /nfs/dbraw/zinc/49/25/60/572492560.db2.gz IPYGPURFOILEKU-GJMOJQLCSA-N 2 1 140.230 0.428 40 0 ACABMP [NH3+][C@H]1CC[C@@H]2CCC[N@H+]2C1 104568427 573019464 /nfs/dbraw/zinc/01/94/64/573019464.db2.gz DPBJLNMVJTYHJR-YUMQZZPRSA-N 2 1 140.230 0.572 40 0 ACABMP C[N@H+]1CC[C@@H]([NH3+])CC1(C)C 104648448 573121015 /nfs/dbraw/zinc/12/10/15/573121015.db2.gz DQFBNRXNAGDFMN-SSDOTTSWSA-N 2 1 142.246 0.818 40 0 ACABMP C[NH+]1CCC(C(F)(F)C[NH3+])CC1 257950537 573128186 /nfs/dbraw/zinc/12/81/86/573128186.db2.gz WDPHSQCBGKWKFU-UHFFFAOYSA-N 2 1 178.226 0.922 40 0 ACABMP C[N@H+]1CC[C@]2([NH3+])C[C@@H]2C1 257985005 573265875 /nfs/dbraw/zinc/26/58/75/573265875.db2.gz KCABONSQESUCGT-RQJHMYQMSA-N 2 1 126.203 0.039 40 0 ACABMP C[N@H+]1CC[C@@]2([NH3+])C[C@H]2C1 257984999 573269638 /nfs/dbraw/zinc/26/96/38/573269638.db2.gz KCABONSQESUCGT-NKWVEPMBSA-N 2 1 126.203 0.039 40 0 ACABMP OC1(C[N@H+]2CCC[NH2+]CC2)CCCC1 83586537 486837752 /nfs/dbraw/zinc/83/77/52/486837752.db2.gz QNDFMLRZWZDPLQ-UHFFFAOYSA-N 2 1 198.310 0.587 40 0 ACABMP C[NH2+]CCC[NH2+]Cc1ccccn1 6871655 343016770 /nfs/dbraw/zinc/01/67/70/343016770.db2.gz GFONSQOSJOSGED-UHFFFAOYSA-N 2 1 179.267 0.781 40 0 ACABMP CC[C@H](C)[NH2+]CC[NH3+] 19370461 343053965 /nfs/dbraw/zinc/05/39/65/343053965.db2.gz WXBCLRGRESBFRV-LURJTMIESA-N 2 1 116.208 0.333 40 0 ACABMP CCC[N@H+]1CCC[C@H]1C[NH3+] 19843293 343061795 /nfs/dbraw/zinc/06/17/95/343061795.db2.gz TZFATUOLQKYADA-QMMMGPOBSA-N 2 1 142.246 0.820 40 0 in-vitro ACABMP CC(C)[C@@H]([NH3+])CN1CCC[N@@H+](C)CC1 20217788 343069560 /nfs/dbraw/zinc/06/95/60/343069560.db2.gz RNDYMWQFVCEJOM-NSHDSACASA-N 2 1 199.342 0.607 40 0 ACABMP CCC[N@@H+](CCO)CCC[C@H](C)[NH3+] 21986491 343077179 /nfs/dbraw/zinc/07/71/79/343077179.db2.gz YIVNJZXMCAPLFX-JTQLQIEISA-N 2 1 188.315 0.818 40 0 ACABMP CCC[N@@H+](C)C[C@@H](C)[NH3+] 37098251 343159764 /nfs/dbraw/zinc/15/97/64/343159764.db2.gz QGXSBFUWZBLUNP-SSDOTTSWSA-N 2 1 130.235 0.675 40 0 ACABMP C[NH2+]C1CC[NH+](CCOC)CC1 37242059 343163843 /nfs/dbraw/zinc/16/38/43/343163843.db2.gz VJZQYUJQCBIQOR-UHFFFAOYSA-N 2 1 172.272 0.317 40 0 in-vitro ACABMP C[C@H]1CC[N@H+](CC[NH3+])C1 40717017 343221972 /nfs/dbraw/zinc/22/19/72/343221972.db2.gz DXDQFNSYQQZGCG-ZETCQYMHSA-N 2 1 128.219 0.287 40 0 in-vitro ACABMP C[C@H]1CC[N@@H+](CC[NH3+])C1 40717017 343221973 /nfs/dbraw/zinc/22/19/73/343221973.db2.gz DXDQFNSYQQZGCG-ZETCQYMHSA-N 2 1 128.219 0.287 40 0 in-vitro ACABMP CC(C)[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 47845160 343273135 /nfs/dbraw/zinc/27/31/35/343273135.db2.gz OGAACZCNAIYNIN-JVHMLUBASA-N 2 1 154.257 0.674 40 0 ACABMP C[N@H+]1C[C@@H]2CCC[C@H](C1)C2[NH3+] 47845175 343273162 /nfs/dbraw/zinc/27/31/62/343273162.db2.gz KHQIMHCQMINGFA-JVHMLUBASA-N 2 1 154.257 0.675 40 0 ACABMP CC[C@@H](C)[C@H](C[NH3+])[NH2+]C 50269974 343280684 /nfs/dbraw/zinc/28/06/84/343280684.db2.gz OWWSIPIIMBTABG-RQJHMYQMSA-N 2 1 130.235 0.579 40 0 ACABMP CCC(CC)[C@@H](C[NH3+])[NH2+]C 50269900 343280686 /nfs/dbraw/zinc/28/06/86/343280686.db2.gz GFWUGPKMXGJNMV-MRVPVSSYSA-N 2 1 144.262 0.969 40 0 ACABMP Cc1[nH+]ccn1CCN1CC[C@H]([NH3+])C1 50244022 343280238 /nfs/dbraw/zinc/28/02/38/343280238.db2.gz BWBQLWXCVLFEIU-JTQLQIEISA-N 2 1 194.282 0.225 40 0 ACABMP CC[C@@H](C)[C@@H](C[NH3+])[NH2+]C 50269972 343280632 /nfs/dbraw/zinc/28/06/32/343280632.db2.gz OWWSIPIIMBTABG-RNFRBKRXSA-N 2 1 130.235 0.579 40 0 ACABMP CCC(CC)[C@H](C[NH3+])[NH2+]C 50269901 343280637 /nfs/dbraw/zinc/28/06/37/343280637.db2.gz GFWUGPKMXGJNMV-QMMMGPOBSA-N 2 1 144.262 0.969 40 0 ACABMP CC[C@H](C)[C@H](C[NH3+])[NH2+]C 50269975 343280652 /nfs/dbraw/zinc/28/06/52/343280652.db2.gz OWWSIPIIMBTABG-BQBZGAKWSA-N 2 1 130.235 0.579 40 0 ACABMP CC(C)[N@@H+](C)C[C@H]1CC[NH2+]C1 51889383 343295790 /nfs/dbraw/zinc/29/57/90/343295790.db2.gz ZVIZQLMNGBYKLI-VIFPVBQESA-N 2 1 156.273 0.936 40 0 ACABMP C1C[NH2+]CC[N@H+]([C@H]2CCOC2)C1 69606366 343426278 /nfs/dbraw/zinc/42/62/78/343426278.db2.gz ZRJYUOMOFFITIM-VIFPVBQESA-N 2 1 170.256 0.071 40 0 ACABMP C1C[NH2+]CC[N@H+]([C@@H]2CCOC2)C1 69606363 343426354 /nfs/dbraw/zinc/42/63/54/343426354.db2.gz ZRJYUOMOFFITIM-SECBINFHSA-N 2 1 170.256 0.071 40 0 ACABMP C[N@H+]1CCC[C@H]1CN(CC[NH3+])C1CC1 79406341 343587505 /nfs/dbraw/zinc/58/75/05/343587505.db2.gz OOJZJASFTANMBO-NSHDSACASA-N 2 1 197.326 0.504 40 0 ACABMP C[N@H+]1CCC[C@H](OCC[NH3+])C1 79390735 343587507 /nfs/dbraw/zinc/58/75/07/343587507.db2.gz GABZQTXLQXFEEZ-QMMMGPOBSA-N 2 1 158.245 0.056 40 0 ACABMP C[NH+](C)C1CCC([N@@H+](C)CCN)CC1 79406145 343587516 /nfs/dbraw/zinc/58/75/16/343587516.db2.gz KSALKFYOWHZAIE-UHFFFAOYSA-N 2 1 199.342 0.750 40 0 ACABMP CN(CC[NH3+])C1CCC([NH+](C)C)CC1 79406145 343587517 /nfs/dbraw/zinc/58/75/17/343587517.db2.gz KSALKFYOWHZAIE-UHFFFAOYSA-N 2 1 199.342 0.750 40 0 ACABMP CN(CC[NH3+])C[C@@H]1CCC[N@@H+](C)C1 79406140 343587538 /nfs/dbraw/zinc/58/75/38/343587538.db2.gz FKJWDDCLSLKHIG-SNVBAGLBSA-N 2 1 185.315 0.219 40 0 ACABMP C[N@H+]1CC[C@H](CN(CC[NH3+])C2CC2)C1 79406343 343587540 /nfs/dbraw/zinc/58/75/40/343587540.db2.gz CMUIOXBPTSYABW-JTQLQIEISA-N 2 1 197.326 0.361 40 0 ACABMP C[N@H+]1CC[C@@H](N(CC[NH3+])C2CC2)C1 79406331 343587549 /nfs/dbraw/zinc/58/75/49/343587549.db2.gz NZVDEINLXDVJJE-SNVBAGLBSA-N 2 1 183.299 0.114 40 0 ACABMP CC(C)N(CC[NH3+])C[C@@H]1CCC[N@H+]1C 79406254 343587841 /nfs/dbraw/zinc/58/78/41/343587841.db2.gz SFPUUXMJDHPVSB-NSHDSACASA-N 2 1 199.342 0.750 40 0 ACABMP CC(C)[N@@H+](C)C[C@@H]1CCN(CC[NH3+])C1 79418988 343588252 /nfs/dbraw/zinc/58/82/52/343588252.db2.gz TUPGRHNZFZBUOW-NSHDSACASA-N 2 1 199.342 0.607 40 0 ACABMP C[N@H+]1C[C@H](C[NH3+])[C@H](c2ccco2)C1 82872901 343614620 /nfs/dbraw/zinc/61/46/20/343614620.db2.gz JXEZYJBAZKLSKS-DTWKUNHWSA-N 2 1 180.251 0.884 40 0 ACABMP Cc1nn(C)cc1C[N@H+](C)CCC[NH3+] 96523786 343698146 /nfs/dbraw/zinc/69/81/46/343698146.db2.gz AXPHUHSFLQRCEK-UHFFFAOYSA-N 2 1 196.298 0.509 40 0 ACABMP Cc1nn(C)cc1C[N@@H+](C)CCC[NH3+] 96523786 343698148 /nfs/dbraw/zinc/69/81/48/343698148.db2.gz AXPHUHSFLQRCEK-UHFFFAOYSA-N 2 1 196.298 0.509 40 0 ACABMP C[N@H+]1CCC[C@]2(C[C@@H]([NH3+])CCO2)C1 110751529 343753729 /nfs/dbraw/zinc/75/37/29/343753729.db2.gz LZEIQAFDTSFAMW-UWVGGRQHSA-N 2 1 184.283 0.589 40 0 ACABMP C1=[NH+]/CC/[NH+]=C/CC[NH2+]CCNCC/1 68604796 166080743 /nfs/dbraw/zinc/08/07/43/166080743.db2.gz AVUUQOOIEZSGIC-LWWTYVCOSA-N 3 1 196.298 0.101 40 0 ACABMP C1CC([N@H+]2C[C@H]3CC[NH2+][C@H]3C2)C1 96054106 166082840 /nfs/dbraw/zinc/08/28/40/166082840.db2.gz MURFQEKIWZPHCD-SCZZXKLOSA-N 2 1 166.268 0.833 40 0 ACABMP C1CC([N@H+]2CC[C@H]3C[NH2+]C[C@H]32)C1 96054124 166083423 /nfs/dbraw/zinc/08/34/23/166083423.db2.gz KKHVVEIYDQCQGK-WCBMZHEXSA-N 2 1 166.268 0.833 40 0 ACABMP C1CC1C[N@@H+]1CC[C@H]2C[NH2+]C[C@H]21 96054119 166085874 /nfs/dbraw/zinc/08/58/74/166085874.db2.gz CELJAIVKQBDQPL-VHSXEESVSA-N 2 1 166.268 0.690 40 0 ACABMP C1CC1C[N@H+]1CC[C@H]2C[NH2+]C[C@H]21 96054119 166085875 /nfs/dbraw/zinc/08/58/75/166085875.db2.gz CELJAIVKQBDQPL-VHSXEESVSA-N 2 1 166.268 0.690 40 0 ACABMP C1CC1C[N@H+]1CC[C@H]2C[NH2+]C[C@@H]2C1 96249173 166086120 /nfs/dbraw/zinc/08/61/20/166086120.db2.gz KXNQMMJUPRUUGC-WDEREUQCSA-N 2 1 180.295 0.938 40 0 ACABMP C1CC1C[N@H+]1CC[C@@H]2C[NH2+]C[C@@H]2C1 96246231 166086389 /nfs/dbraw/zinc/08/63/89/166086389.db2.gz KXNQMMJUPRUUGC-GHMZBOCLSA-N 2 1 180.295 0.938 40 0 ACABMP C1CC[N@H+]2CCC[NH2+]C[C@H]2C1 21378605 166091172 /nfs/dbraw/zinc/09/11/72/166091172.db2.gz BCCYMYGTHPEHED-SECBINFHSA-N 2 1 154.257 0.834 40 0 ACABMP C1CC[C@@H](C[NH2+]C2CC2)[NH2+]C1 40408268 166091939 /nfs/dbraw/zinc/09/19/39/166091939.db2.gz QZZMLOJPELKMRN-VIFPVBQESA-N 2 1 154.257 0.881 40 0 ACABMP C1CC[N@H+]2CCC[NH2+]C[C@@H]2C1 21378602 166092713 /nfs/dbraw/zinc/09/27/13/166092713.db2.gz BCCYMYGTHPEHED-VIFPVBQESA-N 2 1 154.257 0.834 40 0 ACABMP C1CC[C@]2(CC[NH2+]C2)[NH2+]C1 76914645 166093018 /nfs/dbraw/zinc/09/30/18/166093018.db2.gz LXSHABMIUZYHDJ-MRVPVSSYSA-N 2 1 140.230 0.492 40 0 ACABMP C1CC[C@@]2(CC[NH2+]C2)[NH2+]C1 76914644 166093657 /nfs/dbraw/zinc/09/36/57/166093657.db2.gz LXSHABMIUZYHDJ-QMMMGPOBSA-N 2 1 140.230 0.492 40 0 ACABMP C1CC[C@H](C[NH2+]C2CC2)[NH2+]C1 40408272 166093780 /nfs/dbraw/zinc/09/37/80/166093780.db2.gz QZZMLOJPELKMRN-SECBINFHSA-N 2 1 154.257 0.881 40 0 ACABMP C1CN([C@@H]2CC[N@H+](C3CC3)C2)CC[NH2+]1 44678639 166096041 /nfs/dbraw/zinc/09/60/41/166096041.db2.gz AYIXDYPZKGHWCD-LLVKDONJSA-N 2 1 195.310 0.128 40 0 ACABMP C1CN([C@H]2CC[N@H+](C3CC3)C2)CC[NH2+]1 44678638 166096069 /nfs/dbraw/zinc/09/60/69/166096069.db2.gz AYIXDYPZKGHWCD-NSHDSACASA-N 2 1 195.310 0.128 40 0 ACABMP C1C[NH2+][C@@H](C[NH2+]C2CC2)C1 40408249 166097392 /nfs/dbraw/zinc/09/73/92/166097392.db2.gz QVTRSGQKTOVAAA-MRVPVSSYSA-N 2 1 140.230 0.490 40 0 ACABMP C1C[NH2+][C@H](C[NH2+]C2CC2)C1 40408253 166097771 /nfs/dbraw/zinc/09/77/71/166097771.db2.gz QVTRSGQKTOVAAA-QMMMGPOBSA-N 2 1 140.230 0.490 40 0 ACABMP C1C[NH2+][C@H]2C[NH2+]CC[C@H]2C1 24181050 166098083 /nfs/dbraw/zinc/09/80/83/166098083.db2.gz XOYWYIBCMNHXFE-SFYZADRCSA-N 2 1 140.230 0.348 40 0 ACABMP C1C[C@H]2C[N@H+](C3CCOCC3)[C@H]2C[NH2+]1 96056677 166105726 /nfs/dbraw/zinc/10/57/26/166105726.db2.gz CKDBJBVTOZUFME-ONGXEEELSA-N 2 1 196.294 0.459 40 0 ACABMP CC(C)(C)[NH2+][C@H]1CC[NH2+]C1 75528943 166364957 /nfs/dbraw/zinc/36/49/57/166364957.db2.gz JCTWRKDNKHCDSI-ZETCQYMHSA-N 2 1 142.246 0.736 40 0 ACABMP CC(C)(C)[NH2+][C@@H]1CC[NH2+]C1 75528940 166365821 /nfs/dbraw/zinc/36/58/21/166365821.db2.gz JCTWRKDNKHCDSI-SSDOTTSWSA-N 2 1 142.246 0.736 40 0 ACABMP CC(C)(CC[NH3+])[NH+]1CCOCC1 44397404 166392200 /nfs/dbraw/zinc/39/22/00/166392200.db2.gz HQNLRBZUKBINOC-UHFFFAOYSA-N 2 1 172.272 0.446 40 0 ACABMP CC(C)(C[NH3+])[NH2+]CC1CC1 83763989 166394541 /nfs/dbraw/zinc/39/45/41/166394541.db2.gz HVPCCLRGKFQOPH-UHFFFAOYSA-N 2 1 142.246 0.723 40 0 ACABMP CCCCC[NH2+]CC[NH3+] 19732711 166867238 /nfs/dbraw/zinc/86/72/38/166867238.db2.gz ARAZOETUQJGUOY-UHFFFAOYSA-N 2 1 130.235 0.725 40 0 ACABMP CCC[C@@H](C[NH3+])[NH2+]C 50269904 167041279 /nfs/dbraw/zinc/04/12/79/167041279.db2.gz YYUUOEQXJGQPIS-LURJTMIESA-N 2 1 116.208 0.333 40 0 ACABMP CCC[C@@H]([NH3+])C[N@@H+]1CCC[C@H]1CO 242522405 167043284 /nfs/dbraw/zinc/04/32/84/167043284.db2.gz IQUUVHNPUODLLD-ZJUUUORDSA-N 2 1 186.299 0.571 40 0 ACABMP CCC[C@@H]([NH3+])C[N@H+]1CCC[C@H]1CO 242522405 167043286 /nfs/dbraw/zinc/04/32/86/167043286.db2.gz IQUUVHNPUODLLD-ZJUUUORDSA-N 2 1 186.299 0.571 40 0 ACABMP CCC[C@@H]([NH3+])CN1CCC[N@@H+](C)CC1 36873599 167043606 /nfs/dbraw/zinc/04/36/06/167043606.db2.gz KSDCXOJWZADPIX-LLVKDONJSA-N 2 1 199.342 0.751 40 0 ACABMP CCC[C@@H]([NH3+])C[N@@H+]1CCC[C@@H]1CO 96523466 167044174 /nfs/dbraw/zinc/04/41/74/167044174.db2.gz IQUUVHNPUODLLD-NXEZZACHSA-N 2 1 186.299 0.571 40 0 ACABMP CCC[C@@H]([NH3+])C[N@H+]1CCC[C@@H]1CO 96523466 167044175 /nfs/dbraw/zinc/04/41/75/167044175.db2.gz IQUUVHNPUODLLD-NXEZZACHSA-N 2 1 186.299 0.571 40 0 ACABMP CCC[C@@H]([NH3+])C[NH+](C)C 36873587 167044480 /nfs/dbraw/zinc/04/44/80/167044480.db2.gz VGKLIKFNHJTOTJ-SSDOTTSWSA-N 2 1 130.235 0.675 40 0 ACABMP CCC[C@H](C[NH3+])[NH2+]C 50269905 167078975 /nfs/dbraw/zinc/07/89/75/167078975.db2.gz YYUUOEQXJGQPIS-ZCFIWIBFSA-N 2 1 116.208 0.333 40 0 ACABMP CCC[C@H]([NH3+])C[NH+](C)C 36873586 167080423 /nfs/dbraw/zinc/08/04/23/167080423.db2.gz VGKLIKFNHJTOTJ-ZETCQYMHSA-N 2 1 130.235 0.675 40 0 ACABMP CCC[C@H]([NH3+])C[N@@H+]1CCC[C@@H]1CO 96523465 167080867 /nfs/dbraw/zinc/08/08/67/167080867.db2.gz IQUUVHNPUODLLD-VHSXEESVSA-N 2 1 186.299 0.571 40 0 ACABMP CCC[C@H]([NH3+])C[N@H+]1CCC[C@@H]1CO 96523465 167080870 /nfs/dbraw/zinc/08/08/70/167080870.db2.gz IQUUVHNPUODLLD-VHSXEESVSA-N 2 1 186.299 0.571 40 0 ACABMP CCC[C@H]([NH3+])CN1CCC[N@@H+](C)CC1 36873598 167081340 /nfs/dbraw/zinc/08/13/40/167081340.db2.gz KSDCXOJWZADPIX-NSHDSACASA-N 2 1 199.342 0.751 40 0 ACABMP CCC[C@H]([NH3+])C[N@@H+]1CCC[C@H]1CO 242522404 167083865 /nfs/dbraw/zinc/08/38/65/167083865.db2.gz IQUUVHNPUODLLD-UWVGGRQHSA-N 2 1 186.299 0.571 40 0 ACABMP CCC[C@H]([NH3+])C[N@H+]1CCC[C@H]1CO 242522404 167083867 /nfs/dbraw/zinc/08/38/67/167083867.db2.gz IQUUVHNPUODLLD-UWVGGRQHSA-N 2 1 186.299 0.571 40 0 ACABMP CC[NH+](CC)[C@H](C)C[NH2+]C 95079711 167172402 /nfs/dbraw/zinc/17/24/02/167172402.db2.gz GUHPXCWZVRMQIB-MRVPVSSYSA-N 2 1 144.262 0.936 40 0 ACABMP CCN(CC[NH3+])C[C@@H]1CCCC[N@H+]1C 79406206 167182444 /nfs/dbraw/zinc/18/24/44/167182444.db2.gz IZPRKLGMTMRPDT-NSHDSACASA-N 2 1 199.342 0.751 40 0 ACABMP CCN(CC[NH3+])[C@H]1CCC[N@@H+](C)C1 79406195 167182667 /nfs/dbraw/zinc/18/26/67/167182667.db2.gz FQBRIAFBDKOTLB-JTQLQIEISA-N 2 1 185.315 0.361 40 0 ACABMP CCN(CC[NH3+])C[C@@H]1CCC[N@@H+](C)C1 79406221 167182796 /nfs/dbraw/zinc/18/27/96/167182796.db2.gz MIUWAOMCTHQMMU-LLVKDONJSA-N 2 1 199.342 0.609 40 0 ACABMP CCN(CC[NH3+])C[C@H]1CCCC[N@H+]1C 79406212 167183819 /nfs/dbraw/zinc/18/38/19/167183819.db2.gz IZPRKLGMTMRPDT-LLVKDONJSA-N 2 1 199.342 0.751 40 0 ACABMP CCN(CC[NH3+])[C@@H]1CCC[N@@H+](C)C1 79406189 167184150 /nfs/dbraw/zinc/18/41/50/167184150.db2.gz FQBRIAFBDKOTLB-SNVBAGLBSA-N 2 1 185.315 0.361 40 0 ACABMP CCN(CC[NH3+])C[C@@H]1CC[N@@H+](C)C1 79406179 167184349 /nfs/dbraw/zinc/18/43/49/167184349.db2.gz VIHVWAYTZSWSTB-SNVBAGLBSA-N 2 1 185.315 0.219 40 0 ACABMP CC[N@@H+](CCO)C[C@@H]1CC[NH+](C)C1 79405931 167184499 /nfs/dbraw/zinc/18/44/99/167184499.db2.gz XLMFTXRLUWMIFP-SNVBAGLBSA-N 2 1 186.299 0.252 40 0 ACABMP CC[NH+](CCO)C[C@@H]1CC[N@H+](C)C1 79405931 167184502 /nfs/dbraw/zinc/18/45/02/167184502.db2.gz XLMFTXRLUWMIFP-SNVBAGLBSA-N 2 1 186.299 0.252 40 0 ACABMP CC[NH+](CCO)C[C@@H]1CC[N@@H+](C)C1 79405931 167184507 /nfs/dbraw/zinc/18/45/07/167184507.db2.gz XLMFTXRLUWMIFP-SNVBAGLBSA-N 2 1 186.299 0.252 40 0 ACABMP CCN(CC[NH3+])C[C@H]1CCC[N@H+]1C 79406174 167184581 /nfs/dbraw/zinc/18/45/81/167184581.db2.gz ALMNYNHMJMWNAE-SNVBAGLBSA-N 2 1 185.315 0.361 40 0 ACABMP CCN(CC[NH3+])C[C@H]1CCC[N@@H+](C)C1 79406224 167184905 /nfs/dbraw/zinc/18/49/05/167184905.db2.gz MIUWAOMCTHQMMU-NSHDSACASA-N 2 1 199.342 0.609 40 0 ACABMP CC[N@@H+](CCO)C[C@H]1CC[NH+](C)C1 79405936 167185004 /nfs/dbraw/zinc/18/50/04/167185004.db2.gz XLMFTXRLUWMIFP-JTQLQIEISA-N 2 1 186.299 0.252 40 0 ACABMP CC[NH+](CCO)C[C@H]1CC[N@H+](C)C1 79405936 167185008 /nfs/dbraw/zinc/18/50/08/167185008.db2.gz XLMFTXRLUWMIFP-JTQLQIEISA-N 2 1 186.299 0.252 40 0 ACABMP CC[NH+](CCO)C[C@H]1CC[N@@H+](C)C1 79405936 167185011 /nfs/dbraw/zinc/18/50/11/167185011.db2.gz XLMFTXRLUWMIFP-JTQLQIEISA-N 2 1 186.299 0.252 40 0 ACABMP CC[N@@H+](CCN)CC1CC[NH+](C)CC1 79406229 167185209 /nfs/dbraw/zinc/18/52/09/167185209.db2.gz DWIUODGZSUXGLT-UHFFFAOYSA-N 2 1 199.342 0.609 40 0 ACABMP CCN(CC[NH3+])CC1CC[NH+](C)CC1 79406229 167185210 /nfs/dbraw/zinc/18/52/10/167185210.db2.gz DWIUODGZSUXGLT-UHFFFAOYSA-N 2 1 199.342 0.609 40 0 ACABMP CCN(CC[NH3+])C[C@H]1CC[N@@H+](C)C1 79406184 167186412 /nfs/dbraw/zinc/18/64/12/167186412.db2.gz VIHVWAYTZSWSTB-JTQLQIEISA-N 2 1 185.315 0.219 40 0 ACABMP CCN(CC[NH3+])C[C@@H]1CCC[N@H+]1C 79406170 167186559 /nfs/dbraw/zinc/18/65/59/167186559.db2.gz ALMNYNHMJMWNAE-JTQLQIEISA-N 2 1 185.315 0.361 40 0 ACABMP CC[N@H+]1CCC[C@@H](N2CC[NH2+]CC2)C1 42321089 167201198 /nfs/dbraw/zinc/20/11/98/167201198.db2.gz OIZUCUKISMTSLS-LLVKDONJSA-N 2 1 197.326 0.376 40 0 ACABMP CC[N@H+]1CCC[C@@H]1CNCC[NH3+] 96528835 167205953 /nfs/dbraw/zinc/20/59/53/167205953.db2.gz HJGILWFWEHEGJZ-SECBINFHSA-N 2 1 171.288 0.019 40 0 ACABMP CC[N@H+]1CCC[C@@]2(C[C@@H]([NH3+])CCO2)C1 110751534 167206249 /nfs/dbraw/zinc/20/62/49/167206249.db2.gz JPYMEQHASPOPAV-WDEREUQCSA-N 2 1 198.310 0.979 40 0 ACABMP CC[N@H+]1CCC[C@]2(C[C@@H]([NH3+])CCO2)C1 110751538 167207815 /nfs/dbraw/zinc/20/78/15/167207815.db2.gz JPYMEQHASPOPAV-QWRGUYRKSA-N 2 1 198.310 0.979 40 0 ACABMP CC[N@H+]1CCC[C@H]1CNCC[NH3+] 96528836 167210414 /nfs/dbraw/zinc/21/04/14/167210414.db2.gz HJGILWFWEHEGJZ-VIFPVBQESA-N 2 1 171.288 0.019 40 0 ACABMP CC[N@H+]1CCOC2(CC[NH2+]CC2)C1 96531548 167217574 /nfs/dbraw/zinc/21/75/74/167217574.db2.gz AVPOEDHSFFVZHM-UHFFFAOYSA-N 2 1 184.283 0.461 40 0 ACABMP CC[N@H+]1C[C@@H]2C[NH2+][C@@H](C)[C@@H](C2)C1 95093770 167226048 /nfs/dbraw/zinc/22/60/48/167226048.db2.gz NPNBXJNYUMJHCF-GUBZILKMSA-N 2 1 168.284 0.936 40 0 ACABMP CC[N@H+]1C[C@@H]2CC[C@H](C1)C2[NH3+] 32629110 167226497 /nfs/dbraw/zinc/22/64/97/167226497.db2.gz AWISUXVXHHYBER-JVHMLUBASA-N 2 1 154.257 0.675 40 0 ACABMP CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)[C@@H]1C 95093781 167227266 /nfs/dbraw/zinc/22/72/66/167227266.db2.gz SSJIOHNRDMEFLC-LPEHRKFASA-N 2 1 168.284 0.936 40 0 ACABMP CC[N@H+]1C[C@@H]2C[NH2+]C[C@@H]2C1 18425527 167228283 /nfs/dbraw/zinc/22/82/83/167228283.db2.gz LEGNYJMRADOJNA-OCAPTIKFSA-N 2 1 140.230 0.158 40 0 in-vitro ACABMP CC[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 47845154 167229073 /nfs/dbraw/zinc/22/90/73/167229073.db2.gz XXPXFCKDCSUTOC-DHBOJHSNSA-N 2 1 140.230 0.285 40 0 ACABMP CC[NH2+]C(C)(C)C[NH3+] 50270085 167255276 /nfs/dbraw/zinc/25/52/76/167255276.db2.gz KVQRNNQSMGHIEW-UHFFFAOYSA-N 2 1 116.208 0.333 40 0 ACABMP CC[NH2+]CC[NH2+]C(C)(C)C 39712270 167264708 /nfs/dbraw/zinc/26/47/08/167264708.db2.gz GREKOMBGZSSZQI-UHFFFAOYSA-N 2 1 144.262 0.984 40 0 ACABMP CC[NH2+]C[C@H]1CCC[N@@H+](C)C1 44534704 167271233 /nfs/dbraw/zinc/27/12/33/167271233.db2.gz CJYCRZBDCCADAM-SECBINFHSA-N 2 1 156.273 0.938 40 0 ACABMP CC[NH2+]C[C@@H]1CCC[N@@H+](C)C1 44534702 167272266 /nfs/dbraw/zinc/27/22/66/167272266.db2.gz CJYCRZBDCCADAM-VIFPVBQESA-N 2 1 156.273 0.938 40 0 ACABMP CC[N@H+]1CCC[C@H](N2CC[NH2+]CC2)C1 42321085 167209616 /nfs/dbraw/zinc/20/96/16/167209616.db2.gz OIZUCUKISMTSLS-NSHDSACASA-N 2 1 197.326 0.376 40 0 ACABMP CCNc1cc[nH+]cc1C[NH3+] 166318477 167312988 /nfs/dbraw/zinc/31/29/88/167312988.db2.gz KPQASFQLOZLDBZ-UHFFFAOYSA-N 2 1 151.213 0.972 40 0 ACABMP CCOC(=O)[C@H]([NH3+])CCCC[NH3+] 2555771 167358891 /nfs/dbraw/zinc/35/88/91/167358891.db2.gz CZEPJJXZASVXQF-SSDOTTSWSA-N 2 1 174.244 0.006 40 0 ACABMP CCOCC[NH2+]C1CC[NH+](C)CC1 35098333 167390135 /nfs/dbraw/zinc/39/01/35/167390135.db2.gz RSWIPGPHRNESQA-UHFFFAOYSA-N 2 1 186.299 0.707 40 0 ACABMP CCOCCNc1cc[nH+]cc1C[NH3+] 217525350 167390823 /nfs/dbraw/zinc/39/08/23/167390823.db2.gz FMMCRBCXDLKGSN-UHFFFAOYSA-N 2 1 195.266 0.989 40 0 ACABMP CC[C@@H](C)[NH2+]CC[NH3+] 19370458 167471687 /nfs/dbraw/zinc/47/16/87/167471687.db2.gz WXBCLRGRESBFRV-ZCFIWIBFSA-N 2 1 116.208 0.333 40 0 ACABMP CN(C)C1=[NH+]OC2(CC[NH2+]CC2)C1 96240285 167831174 /nfs/dbraw/zinc/83/11/74/167831174.db2.gz CUVZGSWHQONNRB-UHFFFAOYSA-N 2 1 183.255 0.404 40 0 ACABMP C[NH2+]CC[C@@H]1CC[N@@H+](C)C1 39320992 168000093 /nfs/dbraw/zinc/00/00/93/168000093.db2.gz WNPXNJIKEOHDDW-MRVPVSSYSA-N 2 1 142.246 0.548 40 0 ACABMP C[NH2+]CC[C@H]1CCC[N@H+]1C 104708940 168000248 /nfs/dbraw/zinc/00/02/48/168000248.db2.gz FGVPCGSDRQMLTB-MRVPVSSYSA-N 2 1 142.246 0.690 40 0 ACABMP C[NH2+]CC[C@@H]1CCC[N@H+]1C 104708936 168000811 /nfs/dbraw/zinc/00/08/11/168000811.db2.gz FGVPCGSDRQMLTB-QMMMGPOBSA-N 2 1 142.246 0.690 40 0 ACABMP C[NH2+]CC[C@H]1CC[N@@H+](C)C1 39320994 168000833 /nfs/dbraw/zinc/00/08/33/168000833.db2.gz WNPXNJIKEOHDDW-QMMMGPOBSA-N 2 1 142.246 0.548 40 0 ACABMP C[NH2+][C@@H]1C[NH2+]CC[C@@H]1C 95627685 168043779 /nfs/dbraw/zinc/04/37/79/168043779.db2.gz MGQFIZCZIYDUSZ-NKWVEPMBSA-N 2 1 128.219 0.204 40 0 ACABMP C[NH2+][C@H]1C[NH2+]CC[C@H]1C 95627684 168059472 /nfs/dbraw/zinc/05/94/72/168059472.db2.gz MGQFIZCZIYDUSZ-RQJHMYQMSA-N 2 1 128.219 0.204 40 0 ACABMP COC1CCC([NH2+]CC[NH3+])CC1 79391994 168146507 /nfs/dbraw/zinc/14/65/07/168146507.db2.gz VCHGGXYASKOEAO-UHFFFAOYSA-N 2 1 172.272 0.492 40 0 ACABMP COCC[N@@H+]1CCC[C@@]12CCC[NH2+]C2 96203218 168162032 /nfs/dbraw/zinc/16/20/32/168162032.db2.gz PBCOVPLVONZEHA-LLVKDONJSA-N 2 1 198.310 0.851 40 0 ACABMP COCC[N@H+]1CCC[C@@]12CCC[NH2+]C2 96203218 168162034 /nfs/dbraw/zinc/16/20/34/168162034.db2.gz PBCOVPLVONZEHA-LLVKDONJSA-N 2 1 198.310 0.851 40 0 ACABMP COCC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)C1 19723325 168162533 /nfs/dbraw/zinc/16/25/33/168162533.db2.gz DUQFKKAXAPVNPV-AOOOYVTPSA-N 2 1 184.283 0.174 40 0 ACABMP COCC[N@H+]1CC[C@@H]2C[NH2+]CC[C@@H]21 96249193 168163462 /nfs/dbraw/zinc/16/34/62/168163462.db2.gz OFMIQJWHDFONQZ-ZJUUUORDSA-N 2 1 184.283 0.317 40 0 ACABMP COCC[N@H+]1C[C@@H]2CCC[C@H](C1)C2[NH3+] 62710537 168163772 /nfs/dbraw/zinc/16/37/72/168163772.db2.gz KCWPLGLFXVOAIY-ZACCUICWSA-N 2 1 198.310 0.692 40 0 ACABMP COCC[N@H+]1CC[C@H]2C[NH2+]CC[C@@H]21 96249192 168163931 /nfs/dbraw/zinc/16/39/31/168163931.db2.gz OFMIQJWHDFONQZ-UWVGGRQHSA-N 2 1 184.283 0.317 40 0 ACABMP COCC[N@H+]1C[C@@H]2C[NH2+][C@@H](C)[C@@H](C2)C1 95093775 168163966 /nfs/dbraw/zinc/16/39/66/168163966.db2.gz BLSKHUSLROYWLV-DCAQKATOSA-N 2 1 198.310 0.563 40 0 ACABMP COCC[N@H+]1CC[C@@H]2C[NH2+]CC[C@H]21 247849715 168164048 /nfs/dbraw/zinc/16/40/48/168164048.db2.gz OFMIQJWHDFONQZ-NXEZZACHSA-N 2 1 184.283 0.317 40 0 ACABMP COCC[N@@H+]1CCC[C@]12CCC[NH2+]C2 96203219 168164510 /nfs/dbraw/zinc/16/45/10/168164510.db2.gz PBCOVPLVONZEHA-NSHDSACASA-N 2 1 198.310 0.851 40 0 ACABMP COCC[N@H+]1CCC[C@]12CCC[NH2+]C2 96203219 168164513 /nfs/dbraw/zinc/16/45/13/168164513.db2.gz PBCOVPLVONZEHA-NSHDSACASA-N 2 1 198.310 0.851 40 0 ACABMP COCC[N@H+]1CC[C@H]2C[NH2+]CC[C@H]21 247849718 168165030 /nfs/dbraw/zinc/16/50/30/168165030.db2.gz OFMIQJWHDFONQZ-VHSXEESVSA-N 2 1 184.283 0.317 40 0 ACABMP COCCNc1cc[nH+]cc1C[NH3+] 166385338 168169779 /nfs/dbraw/zinc/16/97/79/168169779.db2.gz DTTPJQYJSZUMAN-UHFFFAOYSA-N 2 1 181.239 0.599 40 0 ACABMP CO[C@H](C)C[NH2+]C1CC[NH+](C)CC1 96528800 168213273 /nfs/dbraw/zinc/21/32/73/168213273.db2.gz CJWKDZVBPJRIDD-SECBINFHSA-N 2 1 186.299 0.705 40 0 ACABMP CSCC[C@H]([NH3+])C[NH+](C)C 96523881 168302837 /nfs/dbraw/zinc/30/28/37/168302837.db2.gz AUMGPCKVQCHDPY-ZETCQYMHSA-N 2 1 162.302 0.628 40 0 ACABMP CSCC[C@@H]([NH3+])C[NH+](C)C 96523880 168303255 /nfs/dbraw/zinc/30/32/55/168303255.db2.gz AUMGPCKVQCHDPY-SSDOTTSWSA-N 2 1 162.302 0.628 40 0 ACABMP C[C@@H]([NH3+])CN1CC[N@H+]2CCC[C@@H]2C1 72207571 168361700 /nfs/dbraw/zinc/36/17/00/168361700.db2.gz MOJGBJFRYFNLNX-NXEZZACHSA-N 2 1 183.299 0.114 40 0 ACABMP C[C@@H]([NH3+])CC[NH+]1C[C@@H](C)O[C@H](C)C1 36874810 168361783 /nfs/dbraw/zinc/36/17/83/168361783.db2.gz KXDWRBIAWWLYMN-OPRDCNLKSA-N 2 1 186.299 0.833 40 0 ACABMP C[C@@H]([NH3+])CN1CC[N@H+]2CCC[C@H]2C1 242554610 168362462 /nfs/dbraw/zinc/36/24/62/168362462.db2.gz MOJGBJFRYFNLNX-ZJUUUORDSA-N 2 1 183.299 0.114 40 0 ACABMP [NH3+]C[C@H]1C[N@H+](CC2CC2)CCO1 16083131 169216860 /nfs/dbraw/zinc/21/68/60/169216860.db2.gz JHIBIGFULNGOQF-VIFPVBQESA-N 2 1 170.256 0.056 40 0 ACABMP [NH3+]C[C@H]1C[N@@H+](CC2CC2)CCO1 16083131 169216861 /nfs/dbraw/zinc/21/68/61/169216861.db2.gz JHIBIGFULNGOQF-VIFPVBQESA-N 2 1 170.256 0.056 40 0 ACABMP [NH3+]CCCC[N@H+]1CCC[C@H](O)C1 36128424 169180188 /nfs/dbraw/zinc/18/01/88/169180188.db2.gz BAOWBVUPIXLQSZ-VIFPVBQESA-N 2 1 172.272 0.182 40 0 ACABMP [NH3+]CCCCC[NH+]1CCNCC1 22462555 169180847 /nfs/dbraw/zinc/18/08/47/169180847.db2.gz UNYBDCWLVBARRC-UHFFFAOYSA-N 2 1 171.288 0.021 40 0 ACABMP [NH3+]CCCCCC[NH+]1CCNCC1 22462560 169180920 /nfs/dbraw/zinc/18/09/20/169180920.db2.gz VAHXGEZNOJGTGS-UHFFFAOYSA-N 2 1 185.315 0.411 40 0 ACABMP [NH3+]CCCC[N@H+]1CCC[C@@H](O)C1 36128425 169181399 /nfs/dbraw/zinc/18/13/99/169181399.db2.gz BAOWBVUPIXLQSZ-SECBINFHSA-N 2 1 172.272 0.182 40 0 ACABMP [NH3+]CCCCCCC[NH+]1CCNCC1 22462566 169181504 /nfs/dbraw/zinc/18/15/04/169181504.db2.gz HKZRWXSXELSCFG-UHFFFAOYSA-N 2 1 199.342 0.801 40 0 ACABMP Nc1ccc[nH+]c1NCCC[NH3+] 71976807 169183376 /nfs/dbraw/zinc/18/33/76/169183376.db2.gz CKOBCIKFBSCYAH-UHFFFAOYSA-N 2 1 166.228 0.425 40 0 ACABMP [NH3+]CCC[NH2+]Cc1ccccn1 37713415 169183439 /nfs/dbraw/zinc/18/34/39/169183439.db2.gz YLAKXGRIFZNJJM-UHFFFAOYSA-N 2 1 165.240 0.520 40 0 ACABMP [NH3+]CCC[N@H+]1C[C@H]2C=C[C@@H]1C2 49585019 169183832 /nfs/dbraw/zinc/18/38/32/169183832.db2.gz CWOKESWBVNYYBX-DTWKUNHWSA-N 2 1 152.241 0.596 40 0 ACABMP [NH3+]CC[NH+]1C2CCC1CC2 23915498 169187329 /nfs/dbraw/zinc/18/73/29/169187329.db2.gz QQYZTJWZNUUDNR-UHFFFAOYSA-N 2 1 140.230 0.572 40 0 ACABMP [NH3+]CC[NH2+]C[C@@H](O)c1ccccc1 19369428 169189155 /nfs/dbraw/zinc/18/91/55/169189155.db2.gz FNUGIRFCLRJTGL-SNVBAGLBSA-N 2 1 180.251 0.268 40 0 ACABMP [NH3+]CC[NH2+]CCC1CC1 83895417 169189270 /nfs/dbraw/zinc/18/92/70/169189270.db2.gz PDEGKIXXNQQKTQ-UHFFFAOYSA-N 2 1 128.219 0.335 40 0 ACABMP [NH3+]CC[NH2+]C[C@H](O)c1ccccc1 19366314 169190057 /nfs/dbraw/zinc/19/00/57/169190057.db2.gz FNUGIRFCLRJTGL-JTQLQIEISA-N 2 1 180.251 0.268 40 0 ACABMP [NH3+]CC[C@@H]1CCC[N@H+]1C1CCOCC1 72365932 169193082 /nfs/dbraw/zinc/19/30/82/169193082.db2.gz QPHWYGSKHDWQDG-JTQLQIEISA-N 2 1 198.310 0.979 40 0 ACABMP [NH3+]CC[C@H]1CCC[N@H+]1C1CCOCC1 72365931 169195374 /nfs/dbraw/zinc/19/53/74/169195374.db2.gz QPHWYGSKHDWQDG-SNVBAGLBSA-N 2 1 198.310 0.979 40 0 ACABMP [NH3+]CCc1[nH+]cn2ccccc12 107308719 169201015 /nfs/dbraw/zinc/20/10/15/169201015.db2.gz KJSJREDPHKLBHD-UHFFFAOYSA-N 2 1 161.208 0.836 40 0 ACABMP [NH3+]C[C@@H]1CC[N@@H+](Cc2cccnc2)C1 57332496 169207829 /nfs/dbraw/zinc/20/78/29/169207829.db2.gz WMKSFFWHVWVQMW-JTQLQIEISA-N 2 1 191.278 0.862 40 0 ACABMP [NH3+]C[C@@H]1CC[N@@H+](CC2CC2)C1 19431197 169208490 /nfs/dbraw/zinc/20/84/90/169208490.db2.gz JNJVLPZPLBFBLT-VIFPVBQESA-N 2 1 154.257 0.677 40 0 ACABMP [NH3+]C[C@@H]1C[N@H+](CC2CC2)CCO1 16083130 169209549 /nfs/dbraw/zinc/20/95/49/169209549.db2.gz JHIBIGFULNGOQF-SECBINFHSA-N 2 1 170.256 0.056 40 0 ACABMP [NH3+]C[C@@H]1C[N@@H+](CC2CC2)CCO1 16083130 169209550 /nfs/dbraw/zinc/20/95/50/169209550.db2.gz JHIBIGFULNGOQF-SECBINFHSA-N 2 1 170.256 0.056 40 0 ACABMP [NH3+]C[C@H]1CC[N@@H+](CC2CC2)C1 19431199 169215870 /nfs/dbraw/zinc/21/58/70/169215870.db2.gz JNJVLPZPLBFBLT-SECBINFHSA-N 2 1 154.257 0.677 40 0 ACABMP [NH3+]C[C@H]1CC[N@@H+](Cc2cccnc2)C1 57332494 169216497 /nfs/dbraw/zinc/21/64/97/169216497.db2.gz WMKSFFWHVWVQMW-SNVBAGLBSA-N 2 1 191.278 0.862 40 0 ACABMP [NH3+]Cc1cn(-c2cc[nH+]cc2)nn1 64503714 169225135 /nfs/dbraw/zinc/22/51/35/169225135.db2.gz WOLBYFCROKOTCH-UHFFFAOYSA-N 2 1 175.195 0.121 40 0 ACABMP [NH3+]Cc1nccn2c[nH+]cc12 89195412 169230643 /nfs/dbraw/zinc/23/06/43/169230643.db2.gz BFPRGNHGKKEEKB-UHFFFAOYSA-N 2 1 148.169 0.188 40 0 ACABMP [NH3+][C@@H]1CCC[N@H+](C2CCOCC2)C1 41027959 169251776 /nfs/dbraw/zinc/25/17/76/169251776.db2.gz ZXABPZZKMDBJGY-SECBINFHSA-N 2 1 184.283 0.589 40 0 ACABMP [NH3+][C@@H]1CCC[C@H]1OCc1cnc[nH]1 257198218 169253160 /nfs/dbraw/zinc/25/31/60/169253160.db2.gz WJNDBGZSQVCRKB-RKDXNWHRSA-N 2 1 181.239 0.806 40 0 ACABMP [NH3+][C@@H]1CC[N@H+](CC2CC2)C[C@H]1F 242390271 169254216 /nfs/dbraw/zinc/25/42/16/169254216.db2.gz AHTGVBAWNVPESA-RKDXNWHRSA-N 2 1 172.247 0.768 40 0 ACABMP [NH3+][C@@H]1CC[N@@H+](CC2CC2)C[C@H]1F 242390271 169254217 /nfs/dbraw/zinc/25/42/17/169254217.db2.gz AHTGVBAWNVPESA-RKDXNWHRSA-N 2 1 172.247 0.768 40 0 ACABMP [NH3+][C@@H]1CC[N@H+](CC2CC2)C[C@@H]1F 242390269 169254480 /nfs/dbraw/zinc/25/44/80/169254480.db2.gz AHTGVBAWNVPESA-DTWKUNHWSA-N 2 1 172.247 0.768 40 0 ACABMP [NH3+][C@@H]1CC[N@@H+](CC2CC2)C[C@@H]1F 242390269 169254481 /nfs/dbraw/zinc/25/44/81/169254481.db2.gz AHTGVBAWNVPESA-DTWKUNHWSA-N 2 1 172.247 0.768 40 0 ACABMP [NH3+][C@@H]1CC[N@H+](CC2(O)CCCCC2)C1 96511426 169254884 /nfs/dbraw/zinc/25/48/84/169254884.db2.gz IREKSYKKDBDRLE-SNVBAGLBSA-N 2 1 198.310 0.715 40 0 ACABMP [NH3+][C@@H]1CC[N@@H+](CC2(O)CCCCC2)C1 96511426 169254885 /nfs/dbraw/zinc/25/48/85/169254885.db2.gz IREKSYKKDBDRLE-SNVBAGLBSA-N 2 1 198.310 0.715 40 0 ACABMP [NH3+][C@H]1CCC[N@H+](C2CCOCC2)C1 41027958 169272091 /nfs/dbraw/zinc/27/20/91/169272091.db2.gz ZXABPZZKMDBJGY-VIFPVBQESA-N 2 1 184.283 0.589 40 0 ACABMP [NH3+][C@H]1CC[N@H+](CC2CC2)C[C@@H]1F 242390270 169274098 /nfs/dbraw/zinc/27/40/98/169274098.db2.gz AHTGVBAWNVPESA-IUCAKERBSA-N 2 1 172.247 0.768 40 0 ACABMP [NH3+][C@H]1CC[N@@H+](CC2CC2)C[C@@H]1F 242390270 169274099 /nfs/dbraw/zinc/27/40/99/169274099.db2.gz AHTGVBAWNVPESA-IUCAKERBSA-N 2 1 172.247 0.768 40 0 ACABMP [NH3+][C@H]1CC[N@H+](CC2CC2)C[C@H]1F 242390268 169274159 /nfs/dbraw/zinc/27/41/59/169274159.db2.gz AHTGVBAWNVPESA-BDAKNGLRSA-N 2 1 172.247 0.768 40 0 ACABMP [NH3+][C@H]1CC[N@@H+](CC2CC2)C[C@H]1F 242390268 169274160 /nfs/dbraw/zinc/27/41/60/169274160.db2.gz AHTGVBAWNVPESA-BDAKNGLRSA-N 2 1 172.247 0.768 40 0 ACABMP [NH3+][C@H]1CC[N@H+](CC2(O)CCCCC2)C1 96511425 169274910 /nfs/dbraw/zinc/27/49/10/169274910.db2.gz IREKSYKKDBDRLE-JTQLQIEISA-N 2 1 198.310 0.715 40 0 ACABMP [NH3+][C@H]1CC[N@@H+](CC2(O)CCCCC2)C1 96511425 169274911 /nfs/dbraw/zinc/27/49/11/169274911.db2.gz IREKSYKKDBDRLE-JTQLQIEISA-N 2 1 198.310 0.715 40 0 ACABMP Nc1cc([C@H]2CC[NH2+]C2)cc[nH+]1 44121917 169286942 /nfs/dbraw/zinc/28/69/42/169286942.db2.gz BCLKWQZOYBMSSK-QMMMGPOBSA-N 2 1 163.224 0.741 40 0 ACABMP Nc1cc([C@@H]2CC[NH2+]C2)cc[nH+]1 44121912 169287639 /nfs/dbraw/zinc/28/76/39/169287639.db2.gz BCLKWQZOYBMSSK-MRVPVSSYSA-N 2 1 163.224 0.741 40 0 ACABMP Nc1ccc[nH+]c1NC1CC[NH2+]CC1 91352100 169299908 /nfs/dbraw/zinc/29/99/08/169299908.db2.gz FKHXBWZAUAFPMI-UHFFFAOYSA-N 2 1 192.266 0.828 40 0 ACABMP CN1CCC([N@@H+](C)CCCC[NH3+])CC1 4226758 171012132 /nfs/dbraw/zinc/01/21/32/171012132.db2.gz PRTITLGDICZAAR-UHFFFAOYSA-N 2 1 199.342 0.751 40 0 ACABMP C[NH+]1CCC([N@H+](C)CCCC[NH3+])CC1 4226758 171012137 /nfs/dbraw/zinc/01/21/37/171012137.db2.gz PRTITLGDICZAAR-UHFFFAOYSA-N 3 1 199.342 0.751 40 0 ACABMP C[NH+]1CCC([N@@H+](C)CCCC[NH3+])CC1 4226758 171012140 /nfs/dbraw/zinc/01/21/40/171012140.db2.gz PRTITLGDICZAAR-UHFFFAOYSA-N 3 1 199.342 0.751 40 0 ACABMP C[N@@H+]1CCC2=C(C[NH2+]C2)C1 18562314 171032997 /nfs/dbraw/zinc/03/29/97/171032997.db2.gz AYYHLKRECDVVJT-UHFFFAOYSA-N 2 1 138.214 0.222 40 0 ACABMP C[N@H+]1CCC2=C(C[NH2+]C2)C1 18562314 171032998 /nfs/dbraw/zinc/03/29/98/171032998.db2.gz AYYHLKRECDVVJT-UHFFFAOYSA-N 2 1 138.214 0.222 40 0 ACABMP [NH3+]CC1([NH3+])Cc2ccccc2C1 34423380 171054704 /nfs/dbraw/zinc/05/47/04/171054704.db2.gz MRKKQBDPZGKJCC-UHFFFAOYSA-N 2 1 162.236 0.441 40 0 ACABMP O[C@@H](C[NH2+]C1CC1)C[NH+]1CCCCC1 34978491 171057184 /nfs/dbraw/zinc/05/71/84/171057184.db2.gz WVLFBGBLHWMOPR-NSHDSACASA-N 2 1 198.310 0.585 40 0 ACABMP C[NH+]1CCC([NH2+]C2CCOCC2)CC1 36304670 171060799 /nfs/dbraw/zinc/06/07/99/171060799.db2.gz ZDFIDHMAVMCLNE-UHFFFAOYSA-N 2 1 198.310 0.849 40 0 ACABMP C[NH+]1CCC([NH2+]C[C@H]2CCOC2)CC1 37267074 171062848 /nfs/dbraw/zinc/06/28/48/171062848.db2.gz KGFWVMSYRHWCOM-SNVBAGLBSA-N 2 1 198.310 0.707 40 0 ACABMP C[NH+]1CCC([NH2+]C[C@@H]2CCOC2)CC1 37267073 171063219 /nfs/dbraw/zinc/06/32/19/171063219.db2.gz KGFWVMSYRHWCOM-JTQLQIEISA-N 2 1 198.310 0.707 40 0 ACABMP C[NH+]1CCC([NH2+]CC(C)(C)O)CC1 37692297 171065796 /nfs/dbraw/zinc/06/57/96/171065796.db2.gz WITAVWZJMQOHRU-UHFFFAOYSA-N 2 1 186.299 0.441 40 0 ACABMP C1C[NH2+]CC[N@H+]([C@@H]2CCSC2)C1 38086859 171068299 /nfs/dbraw/zinc/06/82/99/171068299.db2.gz GYVHYUGVFAYODF-SECBINFHSA-N 2 1 186.324 0.787 40 0 ACABMP C1C[NH2+]CC[N@@H+]([C@@H]2CCSC2)C1 38086859 171068301 /nfs/dbraw/zinc/06/83/01/171068301.db2.gz GYVHYUGVFAYODF-SECBINFHSA-N 2 1 186.324 0.787 40 0 ACABMP C1C[NH2+]CC[N@H+]([C@H]2CCSC2)C1 38086860 171068399 /nfs/dbraw/zinc/06/83/99/171068399.db2.gz GYVHYUGVFAYODF-VIFPVBQESA-N 2 1 186.324 0.787 40 0 ACABMP C1C[NH2+]CC[N@@H+]([C@H]2CCSC2)C1 38086860 171068401 /nfs/dbraw/zinc/06/84/01/171068401.db2.gz GYVHYUGVFAYODF-VIFPVBQESA-N 2 1 186.324 0.787 40 0 ACABMP C[N@H+]1CCC[C@@H](N(CC[NH3+])C2CC2)C1 79406357 171080268 /nfs/dbraw/zinc/08/02/68/171080268.db2.gz CBJAIDZZILBYMO-LLVKDONJSA-N 2 1 197.326 0.504 40 0 ACABMP C[N@H+]1CCC[C@@H](COCC[NH3+])C1 79390743 171080392 /nfs/dbraw/zinc/08/03/92/171080392.db2.gz DEMOVFGQZWVUJD-SECBINFHSA-N 2 1 172.272 0.304 40 0 ACABMP C[N@H+]1CCC[C@@H](OCC[NH3+])C1 79390737 171080692 /nfs/dbraw/zinc/08/06/92/171080692.db2.gz GABZQTXLQXFEEZ-MRVPVSSYSA-N 2 1 158.245 0.056 40 0 ACABMP C[N@H+]1CCCC[C@H]1COCC[NH3+] 79390740 171080705 /nfs/dbraw/zinc/08/07/05/171080705.db2.gz OZNXZZKMNSCXEG-VIFPVBQESA-N 2 1 172.272 0.446 40 0 ACABMP C[NH+]1CCC(N[C@@H]2CC[N@@H+](C)C2)CC1 42543877 171086571 /nfs/dbraw/zinc/08/65/71/171086571.db2.gz DXTDQKMFXLVXJA-LLVKDONJSA-N 2 1 197.326 0.374 40 0 ACABMP C[NH+]1CCC(N[C@@H]2CC[N@H+](C)C2)CC1 42543877 171086574 /nfs/dbraw/zinc/08/65/74/171086574.db2.gz DXTDQKMFXLVXJA-LLVKDONJSA-N 2 1 197.326 0.374 40 0 ACABMP C[NH+]1CCC(N[C@H]2CC[N@@H+](C)C2)CC1 42543879 171086871 /nfs/dbraw/zinc/08/68/71/171086871.db2.gz DXTDQKMFXLVXJA-NSHDSACASA-N 2 1 197.326 0.374 40 0 ACABMP C[NH+]1CCC(N[C@H]2CC[N@H+](C)C2)CC1 42543879 171086873 /nfs/dbraw/zinc/08/68/73/171086873.db2.gz DXTDQKMFXLVXJA-NSHDSACASA-N 2 1 197.326 0.374 40 0 ACABMP C[C@H]1CC([NH3+])C[C@@H](C)[N@H+]1C 72206935 171109914 /nfs/dbraw/zinc/10/99/14/171109914.db2.gz AEQIISCRAPOKNR-DHBOJHSNSA-N 2 1 142.246 0.816 40 0 ACABMP C[N@H+]1CCCC[C@@H]1COCC[NH3+] 79390738 171121109 /nfs/dbraw/zinc/12/11/09/171121109.db2.gz OZNXZZKMNSCXEG-SECBINFHSA-N 2 1 172.272 0.446 40 0 ACABMP CC[NH+](CC)[C@@H](C)C[NH2+]C 95079710 171135875 /nfs/dbraw/zinc/13/58/75/171135875.db2.gz GUHPXCWZVRMQIB-QMMMGPOBSA-N 2 1 144.262 0.936 40 0 ACABMP C[N@@H+]1CCOC[C@@]2(CCC[NH2+]C2)C1 96229335 171141187 /nfs/dbraw/zinc/14/11/87/171141187.db2.gz BVCPRJPZIZXPLM-SNVBAGLBSA-N 2 1 184.283 0.318 40 0 ACABMP C[N@H+]1CCOC[C@@]2(CCC[NH2+]C2)C1 96229335 171141189 /nfs/dbraw/zinc/14/11/89/171141189.db2.gz BVCPRJPZIZXPLM-SNVBAGLBSA-N 2 1 184.283 0.318 40 0 ACABMP CO[C@@H](C)C[NH2+]C1CC[NH+](C)CC1 96528798 171142078 /nfs/dbraw/zinc/14/20/78/171142078.db2.gz CJWKDZVBPJRIDD-VIFPVBQESA-N 2 1 186.299 0.705 40 0 ACABMP C[NH+]1CCC([NH2+]CCCCO)CC1 43445457 171150447 /nfs/dbraw/zinc/15/04/47/171150447.db2.gz IJGLOGUJWLDCDC-UHFFFAOYSA-N 2 1 186.299 0.443 40 0 ACABMP [NH3+]C[C@H]1[C@@H]2C[N@@H+](Cc3ccco3)C[C@H]12 107745726 171150693 /nfs/dbraw/zinc/15/06/93/171150693.db2.gz ICBHYAYGNUBHHV-RTCCRHLQSA-N 2 1 192.262 0.916 40 0 ACABMP CCOC(=[NH2+])C1CC[NH2+]CC1 104517625 171163458 /nfs/dbraw/zinc/16/34/58/171163458.db2.gz YEXMZQHJQUWNPJ-UHFFFAOYSA-N 2 1 156.229 1.000 40 0 ACABMP C1C[NH2+]CCN(C[C@H]2CCOC2)C1 38087002 171216318 /nfs/dbraw/zinc/21/63/18/171216318.db2.gz WGFJRRTWIAMHMD-SNVBAGLBSA-N 2 1 184.283 0.318 40 0 ACABMP C1C[NH2+]CCN(C[C@@H]2CCOC2)C1 38087001 171216388 /nfs/dbraw/zinc/21/63/88/171216388.db2.gz WGFJRRTWIAMHMD-JTQLQIEISA-N 2 1 184.283 0.318 40 0 ACABMP CN(C)CC[NH2+][C@H]1CCCC[C@H]1[NH3+] 218855718 344417476 /nfs/dbraw/zinc/41/74/76/344417476.db2.gz MFIPDOLJJXKMDS-ZJUUUORDSA-N 2 1 185.315 0.408 40 0 ACABMP CN(C)CC[NH2+][C@@H]1CCC[C@H]1[NH3+] 218872470 344417481 /nfs/dbraw/zinc/41/74/81/344417481.db2.gz AWXXKZQYMORDEE-RKDXNWHRSA-N 2 1 171.288 0.017 40 0 ACABMP CN(C)CC[NH2+][C@H]1CCC[C@@H]1[NH3+] 218872421 344417485 /nfs/dbraw/zinc/41/74/85/344417485.db2.gz AWXXKZQYMORDEE-IUCAKERBSA-N 2 1 171.288 0.017 40 0 ACABMP CC(C)[C@@H]1C[N@@H+](C)CC[C@H]1[NH3+] 251351591 344852630 /nfs/dbraw/zinc/85/26/30/344852630.db2.gz BOHPLKIHDKSUEO-DTWKUNHWSA-N 2 1 156.273 0.921 40 0 ACABMP C[NH+](C)C[C@@H]1CCC[N@@H+](C)C1 4962010 342996854 /nfs/dbraw/zinc/99/68/54/342996854.db2.gz GVJZPPQKBCDATF-VIFPVBQESA-N 2 1 156.273 0.890 40 0 ACABMP Cc1cc(NCC[NH3+])nc(C)[nH+]1 8731057 343020635 /nfs/dbraw/zinc/02/06/35/343020635.db2.gz JFZGYQGJLPUMDN-UHFFFAOYSA-N 2 1 166.228 0.464 40 0 ACABMP CCc1nc(NCC[NH3+])cc(C)[nH+]1 8731062 343020681 /nfs/dbraw/zinc/02/06/81/343020681.db2.gz RXEZSBGMOMMKAY-UHFFFAOYSA-N 2 1 180.255 0.718 40 0 ACABMP CCCC[N@@H+]1CCO[C@@H](C[NH3+])C1 11885743 343025904 /nfs/dbraw/zinc/02/59/04/343025904.db2.gz CBPFTWPNSVBPHU-VIFPVBQESA-N 2 1 172.272 0.446 40 0 ACABMP CCCC[N@H+]1CCO[C@@H](C[NH3+])C1 11885743 343025906 /nfs/dbraw/zinc/02/59/06/343025906.db2.gz CBPFTWPNSVBPHU-VIFPVBQESA-N 2 1 172.272 0.446 40 0 ACABMP CCCC[N@@H+]1CCO[C@H](C[NH3+])C1 11885744 343026063 /nfs/dbraw/zinc/02/60/63/343026063.db2.gz CBPFTWPNSVBPHU-SECBINFHSA-N 2 1 172.272 0.446 40 0 ACABMP CCCC[N@H+]1CCO[C@H](C[NH3+])C1 11885744 343026065 /nfs/dbraw/zinc/02/60/65/343026065.db2.gz CBPFTWPNSVBPHU-SECBINFHSA-N 2 1 172.272 0.446 40 0 ACABMP C[N@H+](C1CC[NH2+]CC1)C1CC1 17764872 343047486 /nfs/dbraw/zinc/04/74/86/343047486.db2.gz KYQRGPANQWPCDK-UHFFFAOYSA-N 2 1 154.257 0.833 40 0 in-vitro ACABMP Cc1[nH+]ccn1CC1(O)CC[NH2+]CC1 19288029 343052924 /nfs/dbraw/zinc/05/29/24/343052924.db2.gz DOIVGQQYVORIJZ-UHFFFAOYSA-N 2 1 195.266 0.306 40 0 ACABMP C[NH+]1[C@H]2CC[C@@H]1CC[N@H+](C)C2 19366555 343053352 /nfs/dbraw/zinc/05/33/52/343053352.db2.gz BBPCNOYGLKGKGV-BDAKNGLRSA-N 2 1 154.257 0.785 40 0 ACABMP C[NH+](C)CCN1CCC[N@@H+](C)CC1 19364953 343053163 /nfs/dbraw/zinc/05/31/63/343053163.db2.gz AWGYUCGTGJTRBF-UHFFFAOYSA-N 2 1 185.315 0.186 40 0 ACABMP C[NH+]1CC[C@H]2CC[C@@H](C1)[N@@H+]2C 19366555 343053347 /nfs/dbraw/zinc/05/33/47/343053347.db2.gz BBPCNOYGLKGKGV-BDAKNGLRSA-N 2 1 154.257 0.785 40 0 ACABMP C[NH+]1CC[C@H]2CC[C@@H](C1)[N@H+]2C 19366555 343053349 /nfs/dbraw/zinc/05/33/49/343053349.db2.gz BBPCNOYGLKGKGV-BDAKNGLRSA-N 2 1 154.257 0.785 40 0 ACABMP C[NH+]1[C@H]2CC[C@@H]1CC[N@@H+](C)C2 19366555 343053350 /nfs/dbraw/zinc/05/33/50/343053350.db2.gz BBPCNOYGLKGKGV-BDAKNGLRSA-N 2 1 154.257 0.785 40 0 ACABMP Cc1[nH+]ccn1CCC(N)=[NH2+] 19470541 343055827 /nfs/dbraw/zinc/05/58/27/343055827.db2.gz DRTLQDSSQAQEBR-UHFFFAOYSA-N 2 1 152.201 0.518 40 0 ACABMP CCC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)C1 19723319 343059061 /nfs/dbraw/zinc/05/90/61/343059061.db2.gz VBFYEJDOFOJPRM-AOOOYVTPSA-N 2 1 168.284 0.938 40 0 ACABMP CCC[N@@H+]1CCC[C@H]1C[NH3+] 19843293 343061793 /nfs/dbraw/zinc/06/17/93/343061793.db2.gz TZFATUOLQKYADA-QMMMGPOBSA-N 2 1 142.246 0.820 40 0 in-vitro ACABMP CCC[N@@H+]1CCC[C@@H]1C[NH3+] 19843292 343061876 /nfs/dbraw/zinc/06/18/76/343061876.db2.gz TZFATUOLQKYADA-MRVPVSSYSA-N 2 1 142.246 0.820 40 0 ACABMP CCC[N@H+]1CCC[C@@H]1C[NH3+] 19843292 343061879 /nfs/dbraw/zinc/06/18/79/343061879.db2.gz TZFATUOLQKYADA-MRVPVSSYSA-N 2 1 142.246 0.820 40 0 ACABMP CC(C)c1[nH+]ccn1C[C@@H](O)C[NH3+] 20030419 343066203 /nfs/dbraw/zinc/06/62/03/343066203.db2.gz ADFWGSJOSSBPHK-QMMMGPOBSA-N 2 1 183.255 0.326 40 0 ACABMP CC(C)c1[nH+]ccn1C[C@H](O)C[NH3+] 20030423 343066336 /nfs/dbraw/zinc/06/63/36/343066336.db2.gz ADFWGSJOSSBPHK-MRVPVSSYSA-N 2 1 183.255 0.326 40 0 ACABMP CC[C@H](CO)[NH2+]C1CC[NH+](C)CC1 20194490 343068424 /nfs/dbraw/zinc/06/84/24/343068424.db2.gz PIRFADWIPKFWCI-SECBINFHSA-N 2 1 186.299 0.441 40 0 ACABMP CC[C@@H](CO)[NH2+]C1CC[NH+](C)CC1 20194487 343068703 /nfs/dbraw/zinc/06/87/03/343068703.db2.gz PIRFADWIPKFWCI-VIFPVBQESA-N 2 1 186.299 0.441 40 0 ACABMP CC(C)[C@H]([NH3+])CN1CCC[N@@H+](C)CC1 20217789 343069434 /nfs/dbraw/zinc/06/94/34/343069434.db2.gz RNDYMWQFVCEJOM-LLVKDONJSA-N 2 1 199.342 0.607 40 0 ACABMP CCC[N@@H+](CCO)CCC[C@@H](C)[NH3+] 21986490 343077342 /nfs/dbraw/zinc/07/73/42/343077342.db2.gz YIVNJZXMCAPLFX-SNVBAGLBSA-N 2 1 188.315 0.818 40 0 ACABMP C[C@H]1C[NH+](CC[C@@H](C)[NH3+])C[C@H](C)O1 22169958 343080133 /nfs/dbraw/zinc/08/01/33/343080133.db2.gz KXDWRBIAWWLYMN-UTLUCORTSA-N 2 1 186.299 0.833 40 0 ACABMP C[C@H]([NH3+])CC[NH+]1C[C@H](C)O[C@@H](C)C1 22169961 343080304 /nfs/dbraw/zinc/08/03/04/343080304.db2.gz KXDWRBIAWWLYMN-GUBZILKMSA-N 2 1 186.299 0.833 40 0 ACABMP C[C@H]([NH3+])CC[N@@H+]1C[C@H](C)O[C@H](C)C1 22169955 343080311 /nfs/dbraw/zinc/08/03/11/343080311.db2.gz KXDWRBIAWWLYMN-LPEHRKFASA-N 2 1 186.299 0.833 40 0 ACABMP C[C@H]([NH3+])CC[N@H+]1C[C@H](C)O[C@H](C)C1 22169955 343080313 /nfs/dbraw/zinc/08/03/13/343080313.db2.gz KXDWRBIAWWLYMN-LPEHRKFASA-N 2 1 186.299 0.833 40 0 ACABMP C[C@H]1C[N@@H+](CC[C@@H](C)[NH3+])C[C@@H](C)O1 22169952 343080417 /nfs/dbraw/zinc/08/04/17/343080417.db2.gz KXDWRBIAWWLYMN-BBBLOLIVSA-N 2 1 186.299 0.833 40 0 ACABMP C[C@H]1C[N@H+](CC[C@@H](C)[NH3+])C[C@@H](C)O1 22169952 343080419 /nfs/dbraw/zinc/08/04/19/343080419.db2.gz KXDWRBIAWWLYMN-BBBLOLIVSA-N 2 1 186.299 0.833 40 0 ACABMP C[NH2+]C1(C[NH+]2CCCC2)CCOCC1 22927817 343082777 /nfs/dbraw/zinc/08/27/77/343082777.db2.gz QJDWQVFHADGEPI-UHFFFAOYSA-N 2 1 198.310 0.851 40 0 ACABMP C[N@H+]1[C@@H]2CC[NH2+]C[C@H]1CC2 34200078 343113390 /nfs/dbraw/zinc/11/33/90/343113390.db2.gz NRCDIJJTFDJACX-JGVFFNPUSA-N 2 1 140.230 0.443 40 0 ACABMP C[C@]([NH3+])(C[NH3+])Cc1ccccc1 34321052 343116298 /nfs/dbraw/zinc/11/62/98/343116298.db2.gz GESDOWMVVXJZGL-SNVBAGLBSA-N 2 1 164.252 0.905 40 0 ACABMP CC[C@H](C)[C@@H]([NH3+])C[NH3+] 35676917 343136496 /nfs/dbraw/zinc/13/64/96/343136496.db2.gz RZPLEXWIJYXQKX-WDSKDSINSA-N 2 1 116.208 0.319 40 0 ACABMP CC[C@H](C)[C@H]([NH3+])C[NH3+] 35676915 343136745 /nfs/dbraw/zinc/13/67/45/343136745.db2.gz RZPLEXWIJYXQKX-NTSWFWBYSA-N 2 1 116.208 0.319 40 0 ACABMP C[C@H]1C[C@H]([NH2+]CCO)[C@H](C)C[N@H+]1C 36908510 343154351 /nfs/dbraw/zinc/15/43/51/343154351.db2.gz BWJLFQKKMQMOMN-UTLUCORTSA-N 2 1 186.299 0.297 40 0 ACABMP C[C@H]1C[C@@H]([NH2+]CCO)[C@H](C)C[N@H+]1C 36908512 343154386 /nfs/dbraw/zinc/15/43/86/343154386.db2.gz BWJLFQKKMQMOMN-KXUCPTDWSA-N 2 1 186.299 0.297 40 0 ACABMP CN1CCC[N@@H+](CCCCC[NH3+])CC1 37049390 343157867 /nfs/dbraw/zinc/15/78/67/343157867.db2.gz CEUPMSAMJBRBSV-UHFFFAOYSA-N 2 1 199.342 0.753 40 0 ACABMP CCC[N@@H+](C)C[C@H](C)[NH3+] 37098252 343159578 /nfs/dbraw/zinc/15/95/78/343159578.db2.gz QGXSBFUWZBLUNP-ZETCQYMHSA-N 2 1 130.235 0.675 40 0 ACABMP CC(C)[NH2+]C[C@@H]1CC[N@@H+](C)C1 37484720 343171434 /nfs/dbraw/zinc/17/14/34/343171434.db2.gz KESXBNPKVZCWSP-VIFPVBQESA-N 2 1 156.273 0.936 40 0 ACABMP CC(C)[NH2+]C[C@H]1CC[N@@H+](C)C1 37484721 343171526 /nfs/dbraw/zinc/17/15/26/343171526.db2.gz KESXBNPKVZCWSP-SECBINFHSA-N 2 1 156.273 0.936 40 0 ACABMP Cc1c[nH]c(CCC[NH3+])[nH+]1 37507266 343172358 /nfs/dbraw/zinc/17/23/58/343172358.db2.gz GJQMYAJNDMSOKE-UHFFFAOYSA-N 2 1 139.202 0.609 40 0 in-vitro ACABMP CC(C)[NH2+]C(C)(C)C[NH3+] 38609886 343189617 /nfs/dbraw/zinc/18/96/17/343189617.db2.gz ULZVZRVDMKHKAL-UHFFFAOYSA-N 2 1 130.235 0.722 40 0 in-vitro ACABMP CCC(CC)[C@H]([NH3+])C[NH3+] 38644115 343189734 /nfs/dbraw/zinc/18/97/34/343189734.db2.gz MFXNMXAUQXIAHJ-SSDOTTSWSA-N 2 1 130.235 0.709 40 0 ACABMP CCC(CC)[C@@H]([NH3+])C[NH3+] 38644119 343189863 /nfs/dbraw/zinc/18/98/63/343189863.db2.gz MFXNMXAUQXIAHJ-ZETCQYMHSA-N 2 1 130.235 0.709 40 0 ACABMP CC(C)[C@@H]1C[N@@H+](C)CC[C@@H]1[NH3+] 39080894 343196760 /nfs/dbraw/zinc/19/67/60/343196760.db2.gz BOHPLKIHDKSUEO-IUCAKERBSA-N 2 1 156.273 0.921 40 0 ACABMP CC(C)[C@H]1C[N@@H+](C)CC[C@@H]1[NH3+] 39080896 343196786 /nfs/dbraw/zinc/19/67/86/343196786.db2.gz BOHPLKIHDKSUEO-BDAKNGLRSA-N 2 1 156.273 0.921 40 0 ACABMP CCC[NH2+]CC[NH2+]C 39712237 343214057 /nfs/dbraw/zinc/21/40/57/343214057.db2.gz CHKWHTPECBLEBR-UHFFFAOYSA-N 2 1 116.208 0.205 40 0 ACABMP C[N@@H+]1[C@H]2CC([NH3+])C[C@@H]1C2 40442578 343218403 /nfs/dbraw/zinc/21/84/03/343218403.db2.gz WUNMGKHSUOYFIO-DGUCWDHESA-N 2 1 126.203 0.180 40 0 ACABMP C[NH2+]C1C[C@@H]2CC[C@H](C1)[N@H+]2C 40543071 343220125 /nfs/dbraw/zinc/22/01/25/343220125.db2.gz WOPJGCHLBFCBLZ-CBLAIPOGSA-N 2 1 154.257 0.831 40 0 in-vitro ACABMP C[C@H]1CC[C@@H]([NH3+])C[N@@H+]1C 40740161 343222636 /nfs/dbraw/zinc/22/26/36/343222636.db2.gz LTXJSFOJLSNNLC-NKWVEPMBSA-N 2 1 128.219 0.428 40 0 ACABMP C[C@H]1CC[C@@H]([NH3+])C[N@H+]1C 40740161 343222638 /nfs/dbraw/zinc/22/26/38/343222638.db2.gz LTXJSFOJLSNNLC-NKWVEPMBSA-N 2 1 128.219 0.428 40 0 ACABMP C[C@H]1CC[C@H]([NH3+])C[N@@H+]1C 40740157 343222837 /nfs/dbraw/zinc/22/28/37/343222837.db2.gz LTXJSFOJLSNNLC-BQBZGAKWSA-N 2 1 128.219 0.428 40 0 ACABMP C[C@H]1CC[C@H]([NH3+])C[N@H+]1C 40740157 343222839 /nfs/dbraw/zinc/22/28/39/343222839.db2.gz LTXJSFOJLSNNLC-BQBZGAKWSA-N 2 1 128.219 0.428 40 0 ACABMP Nc1[nH+]cccc1CCC[NH3+] 44280079 343263193 /nfs/dbraw/zinc/26/31/93/343263193.db2.gz VBPRNUGLCWKJQQ-UHFFFAOYSA-N 2 1 151.213 0.555 40 0 ACABMP CC[C@H](C)[C@@H](C[NH3+])[NH2+]C 50269973 343280496 /nfs/dbraw/zinc/28/04/96/343280496.db2.gz OWWSIPIIMBTABG-NKWVEPMBSA-N 2 1 130.235 0.579 40 0 ACABMP CCC[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 47845157 343273120 /nfs/dbraw/zinc/27/31/20/343273120.db2.gz ZQMOVDOMWQBNPG-JVHMLUBASA-N 2 1 154.257 0.675 40 0 ACABMP Cc1[nH+]c(NN)nc2c1C[N@H+](C)CC2 49474130 343275465 /nfs/dbraw/zinc/27/54/65/343275465.db2.gz PSRFABJJKDSQNB-UHFFFAOYSA-N 2 1 193.254 0.059 40 0 ACABMP Cc1[nH+]c(NN)nc2c1C[N@@H+](C)CC2 49474130 343275468 /nfs/dbraw/zinc/27/54/68/343275468.db2.gz PSRFABJJKDSQNB-UHFFFAOYSA-N 2 1 193.254 0.059 40 0 ACABMP Cc1[nH+]ccn1CCN1CC[C@@H]([NH3+])C1 50244023 343280015 /nfs/dbraw/zinc/28/00/15/343280015.db2.gz BWBQLWXCVLFEIU-SNVBAGLBSA-N 2 1 194.282 0.225 40 0 ACABMP C[N@@H+](C[C@H]1CC[NH2+]C1)C1CC1 51889427 343295592 /nfs/dbraw/zinc/29/55/92/343295592.db2.gz PZXVAUMLWPWDGI-QMMMGPOBSA-N 2 1 154.257 0.690 40 0 ACABMP CC(C)[N@@H+](C)C[C@@H]1CC[NH2+]C1 51889381 343295609 /nfs/dbraw/zinc/29/56/09/343295609.db2.gz ZVIZQLMNGBYKLI-SECBINFHSA-N 2 1 156.273 0.936 40 0 ACABMP C[N@@H+](C[C@@H]1CC[NH2+]C1)C1CC1 51889425 343295750 /nfs/dbraw/zinc/29/57/50/343295750.db2.gz PZXVAUMLWPWDGI-MRVPVSSYSA-N 2 1 154.257 0.690 40 0 ACABMP C[N@H+]1CC[C@@H](C[NH2+]C2CC2)C1 53010340 343311896 /nfs/dbraw/zinc/31/18/96/343311896.db2.gz RSNOOSADRSOIQA-QMMMGPOBSA-N 2 1 154.257 0.690 40 0 ACABMP C[N@H+]1CC[C@H](C[NH2+]C2CC2)C1 53010338 343311997 /nfs/dbraw/zinc/31/19/97/343311997.db2.gz RSNOOSADRSOIQA-MRVPVSSYSA-N 2 1 154.257 0.690 40 0 ACABMP C[NH2+]C1C[C@@H]2CC[C@H](C1)[N@H+]2CCOC 54626870 343326912 /nfs/dbraw/zinc/32/69/12/343326912.db2.gz CSDOMXCPKBRBKJ-FGWVZKOKSA-N 2 1 198.310 0.848 40 0 ACABMP C[NH2+]CCC[NH2+]Cc1ccncc1 57362424 343337047 /nfs/dbraw/zinc/33/70/47/343337047.db2.gz IXCMYJORKCRRMS-UHFFFAOYSA-N 2 1 179.267 0.781 40 0 ACABMP CC[C@@H]1C[N@H+](C)C[C@@H]1[NH3+] 60250293 343352312 /nfs/dbraw/zinc/35/23/12/343352312.db2.gz BUMPPBOTOYSNPL-RQJHMYQMSA-N 2 1 128.219 0.285 40 0 ACABMP CC[C@@H]1C[N@@H+](C)C[C@@H]1[NH3+] 60250293 343352315 /nfs/dbraw/zinc/35/23/15/343352315.db2.gz BUMPPBOTOYSNPL-RQJHMYQMSA-N 2 1 128.219 0.285 40 0 ACABMP CC[C@H]1C[N@H+](C)C[C@@H]1[NH3+] 60250294 343352383 /nfs/dbraw/zinc/35/23/83/343352383.db2.gz BUMPPBOTOYSNPL-BQBZGAKWSA-N 2 1 128.219 0.285 40 0 ACABMP CC[C@H]1C[N@@H+](C)C[C@@H]1[NH3+] 60250294 343352385 /nfs/dbraw/zinc/35/23/85/343352385.db2.gz BUMPPBOTOYSNPL-BQBZGAKWSA-N 2 1 128.219 0.285 40 0 ACABMP CC[N@@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)C1 62709944 343377752 /nfs/dbraw/zinc/37/77/52/343377752.db2.gz DXHKWPYRKNCYPI-DTORHVGOSA-N 2 1 154.257 0.548 40 0 ACABMP C[N@@H+]1C[C@@H]2C[NH2+]C[C@@H](C2)C1 62709940 343377826 /nfs/dbraw/zinc/37/78/26/343377826.db2.gz CSRBWSGDNSONNP-OCAPTIKFSA-N 2 1 140.230 0.158 40 0 ACABMP CC(C)[NH2+][C@@H]1CC[NH2+]C1 62963619 343388686 /nfs/dbraw/zinc/38/86/86/343388686.db2.gz FUOPYXYKWKCPLR-SSDOTTSWSA-N 2 1 128.219 0.346 40 0 ACABMP CC(C)[NH2+][C@H]1CC[NH2+]C1 62963620 343388788 /nfs/dbraw/zinc/38/87/88/343388788.db2.gz FUOPYXYKWKCPLR-ZETCQYMHSA-N 2 1 128.219 0.346 40 0 ACABMP C[NH+]1CCC(C[N@@H+](C)CCO)CC1 63121308 343402876 /nfs/dbraw/zinc/40/28/76/343402876.db2.gz HZLHXIRYKWXQHE-UHFFFAOYSA-N 2 1 186.299 0.252 40 0 ACABMP C[NH+]1CCC(C[N@@H+](C)CCN)CC1 63119778 343403079 /nfs/dbraw/zinc/40/30/79/343403079.db2.gz UEYCEMAKGPMBGX-UHFFFAOYSA-N 2 1 185.315 0.219 40 0 ACABMP CN(CC[NH3+])CC1CC[NH+](C)CC1 63119778 343403081 /nfs/dbraw/zinc/40/30/81/343403081.db2.gz UEYCEMAKGPMBGX-UHFFFAOYSA-N 2 1 185.315 0.219 40 0 ACABMP [NH3+][C@H]1CCC[N@@H+](C2CCC2)C1 68954777 343417156 /nfs/dbraw/zinc/41/71/56/343417156.db2.gz OGSPMLPOTYMZBP-QMMMGPOBSA-N 2 1 154.257 0.962 40 0 ACABMP [NH3+][C@H]1CCC[N@H+](C2CCC2)C1 68954777 343417157 /nfs/dbraw/zinc/41/71/57/343417157.db2.gz OGSPMLPOTYMZBP-QMMMGPOBSA-N 2 1 154.257 0.962 40 0 ACABMP [NH3+][C@@H]1CCC[N@@H+](C2CCC2)C1 68954779 343417173 /nfs/dbraw/zinc/41/71/73/343417173.db2.gz OGSPMLPOTYMZBP-MRVPVSSYSA-N 2 1 154.257 0.962 40 0 ACABMP [NH3+][C@@H]1CCC[N@H+](C2CCC2)C1 68954779 343417175 /nfs/dbraw/zinc/41/71/75/343417175.db2.gz OGSPMLPOTYMZBP-MRVPVSSYSA-N 2 1 154.257 0.962 40 0 ACABMP C1C[NH2+]CC[N@@H+]([C@H]2CCOC2)C1 69606366 343426280 /nfs/dbraw/zinc/42/62/80/343426280.db2.gz ZRJYUOMOFFITIM-VIFPVBQESA-N 2 1 170.256 0.071 40 0 ACABMP C1C[NH2+]CC[N@@H+]([C@@H]2CCOC2)C1 69606363 343426356 /nfs/dbraw/zinc/42/63/56/343426356.db2.gz ZRJYUOMOFFITIM-SECBINFHSA-N 2 1 170.256 0.071 40 0 ACABMP C[C@H]([NH3+])CN1CC[N@H+]2CCC[C@@H]2C1 72207570 343562430 /nfs/dbraw/zinc/56/24/30/343562430.db2.gz MOJGBJFRYFNLNX-VHSXEESVSA-N 2 1 183.299 0.114 40 0 ACABMP C[C@H]1CC[N@H+](C)[C@H](C[NH3+])C1 75769068 343578348 /nfs/dbraw/zinc/57/83/48/343578348.db2.gz SQAOMMIAXLVXMC-YUMQZZPRSA-N 2 1 142.246 0.675 40 0 in-vitro ACABMP C[C@H]1CC[N@@H+](C)[C@H](C[NH3+])C1 75769068 343578351 /nfs/dbraw/zinc/57/83/51/343578351.db2.gz SQAOMMIAXLVXMC-YUMQZZPRSA-N 2 1 142.246 0.675 40 0 in-vitro ACABMP C[N@H+]1[C@H]2CC[C@@H]1CC1(C[NH2+]CCO1)C2 76636979 343580116 /nfs/dbraw/zinc/58/01/16/343580116.db2.gz KJMZPZPZEAQKNB-ZACCUICWSA-N 2 1 196.294 0.602 40 0 ACABMP C[N@H+]1CCC[C@@H]1CN(CC[NH3+])C1CC1 79406336 343587486 /nfs/dbraw/zinc/58/74/86/343587486.db2.gz OOJZJASFTANMBO-LLVKDONJSA-N 2 1 197.326 0.504 40 0 ACABMP C[N@H+]1CCC[C@H](N(CC[NH3+])C2CC2)C1 79406353 343587593 /nfs/dbraw/zinc/58/75/93/343587593.db2.gz CBJAIDZZILBYMO-NSHDSACASA-N 2 1 197.326 0.504 40 0 ACABMP CC(C)N(CC[NH3+])[C@H]1CC[N@@H+](C)C1 79406251 343587606 /nfs/dbraw/zinc/58/76/06/343587606.db2.gz YQORNFZDRJFBSM-JTQLQIEISA-N 2 1 185.315 0.360 40 0 ACABMP CC(C)N(CC[NH3+])[C@@H]1CCC[N@@H+](C)C1 79406269 343587627 /nfs/dbraw/zinc/58/76/27/343587627.db2.gz JKMKCLSCJWBOFD-LLVKDONJSA-N 2 1 199.342 0.750 40 0 ACABMP CC(C)N(CC[NH3+])[C@H]1CCC[N@@H+](C)C1 79406278 343587640 /nfs/dbraw/zinc/58/76/40/343587640.db2.gz JKMKCLSCJWBOFD-NSHDSACASA-N 2 1 199.342 0.750 40 0 ACABMP C[NH+]1CCC[C@@H](C[N@@H+](C)CCO)C1 79405882 343587656 /nfs/dbraw/zinc/58/76/56/343587656.db2.gz BSBXNTNRTYQGLN-SNVBAGLBSA-N 2 1 186.299 0.252 40 0 ACABMP C[NH+](CCO)C[C@@H]1CCC[N@H+](C)C1 79405882 343587657 /nfs/dbraw/zinc/58/76/57/343587657.db2.gz BSBXNTNRTYQGLN-SNVBAGLBSA-N 2 1 186.299 0.252 40 0 ACABMP C[NH+](CCO)C[C@@H]1CCC[N@@H+](C)C1 79405882 343587659 /nfs/dbraw/zinc/58/76/59/343587659.db2.gz BSBXNTNRTYQGLN-SNVBAGLBSA-N 2 1 186.299 0.252 40 0 ACABMP C[N@H+]1CCC[C@@H]1COCC[NH3+] 79390728 343587669 /nfs/dbraw/zinc/58/76/69/343587669.db2.gz MUCQYMQWOXGHFU-MRVPVSSYSA-N 2 1 158.245 0.056 40 0 ACABMP C[N@H+]1CCC[C@H]1COCC[NH3+] 79390729 343587726 /nfs/dbraw/zinc/58/77/26/343587726.db2.gz MUCQYMQWOXGHFU-QMMMGPOBSA-N 2 1 158.245 0.056 40 0 ACABMP C[N@H+]1CC[C@H](N(CC[NH3+])C2CC2)C1 79406327 343587730 /nfs/dbraw/zinc/58/77/30/343587730.db2.gz NZVDEINLXDVJJE-JTQLQIEISA-N 2 1 183.299 0.114 40 0 ACABMP CC(C)N(CC[NH3+])C[C@H]1CC[N@@H+](C)C1 79406266 343587779 /nfs/dbraw/zinc/58/77/79/343587779.db2.gz NZMVZILCHICEJI-NSHDSACASA-N 2 1 199.342 0.607 40 0 ACABMP CC(C)N(CC[NH3+])C[C@H]1CCC[N@H+]1C 79406259 343587838 /nfs/dbraw/zinc/58/78/38/343587838.db2.gz SFPUUXMJDHPVSB-LLVKDONJSA-N 2 1 199.342 0.750 40 0 ACABMP CN(CC[NH3+])C[C@H]1CCC[N@@H+](C)C1 79406137 343587881 /nfs/dbraw/zinc/58/78/81/343587881.db2.gz FKJWDDCLSLKHIG-JTQLQIEISA-N 2 1 185.315 0.219 40 0 ACABMP CN(CC[NH3+])C[C@H]1CCCC[N@H+]1C 79406128 343587887 /nfs/dbraw/zinc/58/78/87/343587887.db2.gz RQVQRMDIDVNBAC-SNVBAGLBSA-N 2 1 185.315 0.361 40 0 ACABMP C[NH+]1CCC[C@H](C[N@@H+](C)CCO)C1 79405878 343587940 /nfs/dbraw/zinc/58/79/40/343587940.db2.gz BSBXNTNRTYQGLN-JTQLQIEISA-N 2 1 186.299 0.252 40 0 ACABMP CC(C)N(CC[NH3+])C[C@@H]1CC[N@@H+](C)C1 79406262 343587893 /nfs/dbraw/zinc/58/78/93/343587893.db2.gz NZMVZILCHICEJI-LLVKDONJSA-N 2 1 199.342 0.607 40 0 ACABMP C[N@@H+]1CC[C@H](C[NH+](CCO)C2CC2)C1 79406098 343587906 /nfs/dbraw/zinc/58/79/06/343587906.db2.gz HQMZCWZUCKOTLC-JTQLQIEISA-N 2 1 198.310 0.395 40 0 ACABMP C[N@H+]1CC[C@H](C[NH+](CCO)C2CC2)C1 79406098 343587910 /nfs/dbraw/zinc/58/79/10/343587910.db2.gz HQMZCWZUCKOTLC-JTQLQIEISA-N 2 1 198.310 0.395 40 0 ACABMP C[NH+]1CC[C@H](C[N@H+](CCO)C2CC2)C1 79406098 343587913 /nfs/dbraw/zinc/58/79/13/343587913.db2.gz HQMZCWZUCKOTLC-JTQLQIEISA-N 2 1 198.310 0.395 40 0 ACABMP C[NH+]1CC[C@H](C[N@@H+](CCO)C2CC2)C1 79406098 343587916 /nfs/dbraw/zinc/58/79/16/343587916.db2.gz HQMZCWZUCKOTLC-JTQLQIEISA-N 2 1 198.310 0.395 40 0 ACABMP C[NH+](CCO)C[C@H]1CCC[N@H+](C)C1 79405878 343587942 /nfs/dbraw/zinc/58/79/42/343587942.db2.gz BSBXNTNRTYQGLN-JTQLQIEISA-N 2 1 186.299 0.252 40 0 ACABMP C[NH+](CCO)C[C@H]1CCC[N@@H+](C)C1 79405878 343587944 /nfs/dbraw/zinc/58/79/44/343587944.db2.gz BSBXNTNRTYQGLN-JTQLQIEISA-N 2 1 186.299 0.252 40 0 ACABMP CC(C)N(CC[NH3+])[C@@H]1CC[N@@H+](C)C1 79406249 343587958 /nfs/dbraw/zinc/58/79/58/343587958.db2.gz YQORNFZDRJFBSM-SNVBAGLBSA-N 2 1 185.315 0.360 40 0 ACABMP C[N@H+]1CCC[C@H](COCC[NH3+])C1 79390741 343588000 /nfs/dbraw/zinc/58/80/00/343588000.db2.gz DEMOVFGQZWVUJD-VIFPVBQESA-N 2 1 172.272 0.304 40 0 ACABMP CN(CC[NH3+])C[C@@H]1CCCC[N@H+]1C 79406133 343588021 /nfs/dbraw/zinc/58/80/21/343588021.db2.gz RQVQRMDIDVNBAC-JTQLQIEISA-N 2 1 185.315 0.361 40 0 ACABMP C[N@@H+]1CC[C@@H](C[NH+](CCO)C2CC2)C1 79406101 343588075 /nfs/dbraw/zinc/58/80/75/343588075.db2.gz HQMZCWZUCKOTLC-SNVBAGLBSA-N 2 1 198.310 0.395 40 0 ACABMP C[N@H+]1CC[C@@H](C[NH+](CCO)C2CC2)C1 79406101 343588076 /nfs/dbraw/zinc/58/80/76/343588076.db2.gz HQMZCWZUCKOTLC-SNVBAGLBSA-N 2 1 198.310 0.395 40 0 ACABMP C[NH+]1CC[C@@H](C[N@H+](CCO)C2CC2)C1 79406101 343588078 /nfs/dbraw/zinc/58/80/78/343588078.db2.gz HQMZCWZUCKOTLC-SNVBAGLBSA-N 2 1 198.310 0.395 40 0 ACABMP C[NH+]1CC[C@@H](C[N@@H+](CCO)C2CC2)C1 79406101 343588079 /nfs/dbraw/zinc/58/80/79/343588079.db2.gz HQMZCWZUCKOTLC-SNVBAGLBSA-N 2 1 198.310 0.395 40 0 ACABMP C[N@H+]1CC[C@@H](CN(CC[NH3+])C2CC2)C1 79406349 343588089 /nfs/dbraw/zinc/58/80/89/343588089.db2.gz CMUIOXBPTSYABW-SNVBAGLBSA-N 2 1 197.326 0.361 40 0 ACABMP CC(C)[N@@H+](C)[C@@H]1CCCN(CC[NH3+])C1 79418995 343588224 /nfs/dbraw/zinc/58/82/24/343588224.db2.gz HYHOULFBXKZEMR-LLVKDONJSA-N 2 1 199.342 0.750 40 0 ACABMP CC(C)[N@@H+](C)C[C@H]1CCCN1CC[NH3+] 79418985 343588265 /nfs/dbraw/zinc/58/82/65/343588265.db2.gz RGDBILJZNMGWBA-LLVKDONJSA-N 2 1 199.342 0.750 40 0 ACABMP C[N@@H+](C1CC1)[C@H]1CCN(CC[NH3+])C1 79419036 343588295 /nfs/dbraw/zinc/58/82/95/343588295.db2.gz FQHUDAMSPCCRRJ-JTQLQIEISA-N 2 1 183.299 0.114 40 0 ACABMP CC(C)[N@@H+](C)[C@@H]1CCN(CC[NH3+])C1 79418976 343588383 /nfs/dbraw/zinc/58/83/83/343588383.db2.gz ITQYLVZHUSDKFI-SNVBAGLBSA-N 2 1 185.315 0.360 40 0 ACABMP CC(C)[N@@H+](C)C[C@H]1CCN(CC[NH3+])C1 79418992 343588410 /nfs/dbraw/zinc/58/84/10/343588410.db2.gz TUPGRHNZFZBUOW-LLVKDONJSA-N 2 1 199.342 0.607 40 0 ACABMP C[N@@H+](C1CC1)[C@H]1CCCN(CC[NH3+])C1 79419056 343588414 /nfs/dbraw/zinc/58/84/14/343588414.db2.gz KOOXNBUWLRJRQB-NSHDSACASA-N 2 1 197.326 0.504 40 0 ACABMP C[N@H+](C[C@@H]1CC[NH+](CCO)C1)C1CC1 79418897 343588420 /nfs/dbraw/zinc/58/84/20/343588420.db2.gz GMDJLLFMCOVFSR-JTQLQIEISA-N 2 1 198.310 0.395 40 0 ACABMP C[N@@H+](C[C@@H]1CC[NH+](CCO)C1)C1CC1 79418897 343588421 /nfs/dbraw/zinc/58/84/21/343588421.db2.gz GMDJLLFMCOVFSR-JTQLQIEISA-N 2 1 198.310 0.395 40 0 ACABMP C[NH+](C[C@@H]1CC[N@H+](CCO)C1)C1CC1 79418897 343588423 /nfs/dbraw/zinc/58/84/23/343588423.db2.gz GMDJLLFMCOVFSR-JTQLQIEISA-N 2 1 198.310 0.395 40 0 ACABMP C[NH+](C[C@@H]1CC[N@@H+](CCO)C1)C1CC1 79418897 343588425 /nfs/dbraw/zinc/58/84/25/343588425.db2.gz GMDJLLFMCOVFSR-JTQLQIEISA-N 2 1 198.310 0.395 40 0 ACABMP C[N@H+](C[C@H]1CC[NH+](CCO)C1)C1CC1 79418901 343588451 /nfs/dbraw/zinc/58/84/51/343588451.db2.gz GMDJLLFMCOVFSR-SNVBAGLBSA-N 2 1 198.310 0.395 40 0 ACABMP C[N@@H+](C[C@H]1CC[NH+](CCO)C1)C1CC1 79418901 343588452 /nfs/dbraw/zinc/58/84/52/343588452.db2.gz GMDJLLFMCOVFSR-SNVBAGLBSA-N 2 1 198.310 0.395 40 0 ACABMP C[NH+](C[C@H]1CC[N@H+](CCO)C1)C1CC1 79418901 343588453 /nfs/dbraw/zinc/58/84/53/343588453.db2.gz GMDJLLFMCOVFSR-SNVBAGLBSA-N 2 1 198.310 0.395 40 0 ACABMP C[NH+](C[C@H]1CC[N@@H+](CCO)C1)C1CC1 79418901 343588455 /nfs/dbraw/zinc/58/84/55/343588455.db2.gz GMDJLLFMCOVFSR-SNVBAGLBSA-N 2 1 198.310 0.395 40 0 ACABMP C[N@@H+](C[C@H]1CCN(CC[NH3+])C1)C1CC1 79419047 343588462 /nfs/dbraw/zinc/58/84/62/343588462.db2.gz OTNOXBTUUJYIKF-SNVBAGLBSA-N 2 1 197.326 0.361 40 0 ACABMP C[N@@H+](C1CC1)[C@@H]1CCN(CC[NH3+])C1 79419032 343588466 /nfs/dbraw/zinc/58/84/66/343588466.db2.gz FQHUDAMSPCCRRJ-SNVBAGLBSA-N 2 1 183.299 0.114 40 0 ACABMP C[N@@H+](C[C@H]1CCCN1CC[NH3+])C1CC1 79419040 343588478 /nfs/dbraw/zinc/58/84/78/343588478.db2.gz HLWJDXZLQOARFC-LLVKDONJSA-N 2 1 197.326 0.504 40 0 ACABMP C[NH+](C)C[C@@H]1CCC[N@H+](CCO)C1 79418455 343588485 /nfs/dbraw/zinc/58/84/85/343588485.db2.gz OPUYKWNLRKXXEF-JTQLQIEISA-N 2 1 186.299 0.252 40 0 ACABMP C[NH+](C)C[C@@H]1CCC[N@@H+](CCO)C1 79418455 343588486 /nfs/dbraw/zinc/58/84/86/343588486.db2.gz OPUYKWNLRKXXEF-JTQLQIEISA-N 2 1 186.299 0.252 40 0 ACABMP C[N@@H+](C[C@@H]1CCN(CC[NH3+])C1)C1CC1 79419044 343588495 /nfs/dbraw/zinc/58/84/95/343588495.db2.gz OTNOXBTUUJYIKF-JTQLQIEISA-N 2 1 197.326 0.361 40 0 ACABMP CC(C)[N@@H+](C)[C@H]1CCCN(CC[NH3+])C1 79419000 343588517 /nfs/dbraw/zinc/58/85/17/343588517.db2.gz HYHOULFBXKZEMR-NSHDSACASA-N 2 1 199.342 0.750 40 0 ACABMP C[N@@H+](C1CC1)C1CCN(CC[NH3+])CC1 79419058 343588542 /nfs/dbraw/zinc/58/85/42/343588542.db2.gz RCAFFRLAGWDYDJ-UHFFFAOYSA-N 2 1 197.326 0.504 40 0 ACABMP C[N@@H+](C1CC1)[C@@H]1CCCN(CC[NH3+])C1 79419050 343588583 /nfs/dbraw/zinc/58/85/83/343588583.db2.gz KOOXNBUWLRJRQB-LLVKDONJSA-N 2 1 197.326 0.504 40 0 ACABMP CC(C)[N@@H+](C)C[C@@H]1CCCN1CC[NH3+] 79418982 343588586 /nfs/dbraw/zinc/58/85/86/343588586.db2.gz RGDBILJZNMGWBA-NSHDSACASA-N 2 1 199.342 0.750 40 0 ACABMP C[N@@H+](C[C@@H]1CCCN1CC[NH3+])C1CC1 79419038 343588607 /nfs/dbraw/zinc/58/86/07/343588607.db2.gz HLWJDXZLQOARFC-NSHDSACASA-N 2 1 197.326 0.504 40 0 ACABMP CC(C)[N@@H+](C)[C@H]1CCN(CC[NH3+])C1 79418978 343588615 /nfs/dbraw/zinc/58/86/15/343588615.db2.gz ITQYLVZHUSDKFI-JTQLQIEISA-N 2 1 185.315 0.360 40 0 ACABMP C[NH+](C)C[C@H]1CCC[N@H+](CCO)C1 79418459 343588627 /nfs/dbraw/zinc/58/86/27/343588627.db2.gz OPUYKWNLRKXXEF-SNVBAGLBSA-N 2 1 186.299 0.252 40 0 ACABMP C[NH+](C)C[C@H]1CCC[N@@H+](CCO)C1 79418459 343588628 /nfs/dbraw/zinc/58/86/28/343588628.db2.gz OPUYKWNLRKXXEF-SNVBAGLBSA-N 2 1 186.299 0.252 40 0 ACABMP C[N@H+]1C[C@H]2CC[C@H](C[NH3+])C[C@@H]2C1 82401694 343601277 /nfs/dbraw/zinc/60/12/77/343601277.db2.gz KMKLGROJUUVCRC-IVZWLZJFSA-N 2 1 168.284 0.923 40 0 ACABMP C[N@H+]1[C@H]2CC[C@H]([NH3+])[C@@H]1CC2 82838171 343613445 /nfs/dbraw/zinc/61/34/45/343613445.db2.gz DVWWFIRHFFEWAP-FXQIFTODSA-N 2 1 140.230 0.570 40 0 ACABMP C[N@@H+]1C[C@@H](c2ccco2)[C@H](C[NH3+])C1 82872902 343614579 /nfs/dbraw/zinc/61/45/79/343614579.db2.gz JXEZYJBAZKLSKS-RKDXNWHRSA-N 2 1 180.251 0.884 40 0 ACABMP CN(C)c1cc[nH+]cc1C[NH3+] 83138051 343616771 /nfs/dbraw/zinc/61/67/71/343616771.db2.gz WQNCLEWHLMOOJZ-UHFFFAOYSA-N 2 1 151.213 0.606 40 0 ACABMP C[N@H+]1CCc2ncc(C[NH3+])cc2C1 84308897 343633535 /nfs/dbraw/zinc/63/35/35/343633535.db2.gz XTOGFJKCUZAXJX-UHFFFAOYSA-N 2 1 177.251 0.528 40 0 ACABMP CC1CC(C[NH2+]CC[NH3+])C1 85393746 343643084 /nfs/dbraw/zinc/64/30/84/343643084.db2.gz YPZDIPJCMUPTSX-UHFFFAOYSA-N 2 1 142.246 0.581 40 0 ACABMP C[N@H+]1CCC[C@@H](n2cc(C[NH3+])nn2)C1 95096498 343681634 /nfs/dbraw/zinc/68/16/34/343681634.db2.gz OKSNSXDUJCSEMZ-SECBINFHSA-N 2 1 195.270 0.004 40 0 ACABMP C[N@H+]1CCC[C@H](OC2CC[NH2+]CC2)C1 95097315 343681904 /nfs/dbraw/zinc/68/19/04/343681904.db2.gz ZVGFNLJZYIDKRL-NSHDSACASA-N 2 1 198.310 0.849 40 0 ACABMP C[N@H+]1CCC[C@H](O[C@@H]2CC[NH2+]C2)C1 95097311 343681922 /nfs/dbraw/zinc/68/19/22/343681922.db2.gz XIVNNKOFRKWACO-ZJUUUORDSA-N 2 1 184.283 0.459 40 0 ACABMP C[N@H+]1CCC[C@H](n2cc(C[NH3+])nn2)C1 95096497 343681996 /nfs/dbraw/zinc/68/19/96/343681996.db2.gz OKSNSXDUJCSEMZ-VIFPVBQESA-N 2 1 195.270 0.004 40 0 ACABMP C[N@@H+]1CCOC[C@]2(CCC[NH2+]C2)C1 96229334 343694864 /nfs/dbraw/zinc/69/48/64/343694864.db2.gz BVCPRJPZIZXPLM-JTQLQIEISA-N 2 1 184.283 0.318 40 0 ACABMP C[N@H+]1CCOC[C@]2(CCC[NH2+]C2)C1 96229334 343694866 /nfs/dbraw/zinc/69/48/66/343694866.db2.gz BVCPRJPZIZXPLM-JTQLQIEISA-N 2 1 184.283 0.318 40 0 ACABMP C[N@H+]1CCC[C@@]2(C[C@H]([NH3+])CCO2)C1 96510422 343697660 /nfs/dbraw/zinc/69/76/60/343697660.db2.gz LZEIQAFDTSFAMW-NXEZZACHSA-N 2 1 184.283 0.589 40 0 ACABMP C[N@H+]1CCC[C@]2(C[C@H]([NH3+])CCO2)C1 96510421 343697711 /nfs/dbraw/zinc/69/77/11/343697711.db2.gz LZEIQAFDTSFAMW-ZJUUUORDSA-N 2 1 184.283 0.589 40 0 ACABMP CC[N@H+]1CCC[C@@]2(C[C@H]([NH3+])CCO2)C1 96510424 343697715 /nfs/dbraw/zinc/69/77/15/343697715.db2.gz JPYMEQHASPOPAV-GHMZBOCLSA-N 2 1 198.310 0.979 40 0 ACABMP C[N@H+]1CC[C@]2(C[C@H]([NH3+])CCO2)C1 96510436 343697728 /nfs/dbraw/zinc/69/77/28/343697728.db2.gz YVTDTOSDNSQTIP-BDAKNGLRSA-N 2 1 170.256 0.198 40 0 ACABMP C[N@H+]1CC[C@@]2(C[C@H]([NH3+])CCO2)C1 96510437 343697783 /nfs/dbraw/zinc/69/77/83/343697783.db2.gz YVTDTOSDNSQTIP-RKDXNWHRSA-N 2 1 170.256 0.198 40 0 ACABMP CC[N@H+]1CCC[C@]2(C[C@H]([NH3+])CCO2)C1 96510423 343697929 /nfs/dbraw/zinc/69/79/29/343697929.db2.gz JPYMEQHASPOPAV-MNOVXSKESA-N 2 1 198.310 0.979 40 0 ACABMP CCC[N@H+]1CCOC2(CC[NH2+]CC2)C1 96531550 343699458 /nfs/dbraw/zinc/69/94/58/343699458.db2.gz QGTAJVLZVQZWAB-UHFFFAOYSA-N 2 1 198.310 0.851 40 0 ACABMP CC(C)[N@H+]1CCOC2(CC[NH2+]CC2)C1 96531581 343699493 /nfs/dbraw/zinc/69/94/93/343699493.db2.gz ZFXQLMTUVSCNFB-UHFFFAOYSA-N 2 1 198.310 0.849 40 0 ACABMP C[NH+](C)[C@H]1CC[C@H]([N@@H+](C)CCN)CC1 100178493 343712162 /nfs/dbraw/zinc/71/21/62/343712162.db2.gz KSALKFYOWHZAIE-PHIMTYICSA-N 2 1 199.342 0.750 40 0 ACABMP CN(CC[NH3+])[C@H]1CC[C@H]([NH+](C)C)CC1 100178493 343712163 /nfs/dbraw/zinc/71/21/63/343712163.db2.gz KSALKFYOWHZAIE-PHIMTYICSA-N 2 1 199.342 0.750 40 0 ACABMP C[C@H]1C[N@@H+](C)[C@H](C)C[C@@]1(O)CC[NH3+] 100424423 343716626 /nfs/dbraw/zinc/71/66/26/343716626.db2.gz DAWYGKVEFAQSQF-AEJSXWLSSA-N 2 1 186.299 0.426 40 0 ACABMP C[N@H+]1[C@@H]2CC[C@H]1[C@H]([NH3+])CC2 104598890 343733435 /nfs/dbraw/zinc/73/34/35/343733435.db2.gz DVWWFIRHFFEWAP-RNJXMRFFSA-N 2 1 140.230 0.570 40 0 ACABMP C[C@H]1CC[N@H+](C)[C@@H](C[NH3+])C1 101629580 343724505 /nfs/dbraw/zinc/72/45/05/343724505.db2.gz SQAOMMIAXLVXMC-JGVFFNPUSA-N 2 1 142.246 0.675 40 0 in-vitro ACABMP C[C@H]1CC[N@@H+](C)[C@@H](C[NH3+])C1 101629580 343724508 /nfs/dbraw/zinc/72/45/08/343724508.db2.gz SQAOMMIAXLVXMC-JGVFFNPUSA-N 2 1 142.246 0.675 40 0 in-vitro ACABMP C[C@H]([NH3+])CC[NH+]1C[C@@H](C)O[C@H](C)C1 108018001 343750491 /nfs/dbraw/zinc/75/04/91/343750491.db2.gz KXDWRBIAWWLYMN-IVZWLZJFSA-N 2 1 186.299 0.833 40 0 ACABMP C[N@H+]1CCC[C@@H](O[C@H]2CC[NH2+]C2)C1 109689252 343753188 /nfs/dbraw/zinc/75/31/88/343753188.db2.gz XIVNNKOFRKWACO-VHSXEESVSA-N 2 1 184.283 0.459 40 0 ACABMP C[C@H]1[C@@H]2C[NH2+]C[C@@H](C2)C[N@H+]1C 109325043 343753261 /nfs/dbraw/zinc/75/32/61/343753261.db2.gz ZOZTXSUKLSCEGM-YIZRAAEISA-N 2 1 154.257 0.546 40 0 ACABMP C[N@H+]1CCC[C@H](O[C@H]2CC[NH2+]C2)C1 109689247 343753385 /nfs/dbraw/zinc/75/33/85/343753385.db2.gz XIVNNKOFRKWACO-UWVGGRQHSA-N 2 1 184.283 0.459 40 0 ACABMP C[N@H+]1CCC[C@@]2(C[C@@H]([NH3+])CCO2)C1 110751524 343753794 /nfs/dbraw/zinc/75/37/94/343753794.db2.gz LZEIQAFDTSFAMW-VHSXEESVSA-N 2 1 184.283 0.589 40 0 ACABMP C[N@H+]1CC[C@]2(C[C@@H]([NH3+])CCO2)C1 110751579 343753813 /nfs/dbraw/zinc/75/38/13/343753813.db2.gz YVTDTOSDNSQTIP-IUCAKERBSA-N 2 1 170.256 0.198 40 0 ACABMP C[N@H+]1CC[C@@]2(C[C@@H]([NH3+])CCO2)C1 110751575 343753846 /nfs/dbraw/zinc/75/38/46/343753846.db2.gz YVTDTOSDNSQTIP-DTWKUNHWSA-N 2 1 170.256 0.198 40 0 ACABMP C[Si]1(C)C[C@H]([NH3+])[C@@H]([NH3+])C1 196394394 344357310 /nfs/dbraw/zinc/35/73/10/344357310.db2.gz JRCSGAFDQAQZCX-WDSKDSINSA-N 2 1 144.294 0.363 40 0 ACABMP CN(C)CC[NH2+][C@H]1CCC[C@H]1[NH3+] 218872537 344417242 /nfs/dbraw/zinc/41/72/42/344417242.db2.gz AWXXKZQYMORDEE-BDAKNGLRSA-N 2 1 171.288 0.017 40 0 ACABMP CN(C)CC[NH2+][C@H]1CCCC[C@@H]1[NH3+] 218855587 344417256 /nfs/dbraw/zinc/41/72/56/344417256.db2.gz MFIPDOLJJXKMDS-UWVGGRQHSA-N 2 1 185.315 0.408 40 0 ACABMP CN(C)CC[NH2+][C@@H]1CCC[C@@H]1[NH3+] 218872357 344417456 /nfs/dbraw/zinc/41/74/56/344417456.db2.gz AWXXKZQYMORDEE-DTWKUNHWSA-N 2 1 171.288 0.017 40 0 ACABMP CN(C)CC[NH2+][C@@H]1CCCC[C@H]1[NH3+] 218855660 344417518 /nfs/dbraw/zinc/41/75/18/344417518.db2.gz MFIPDOLJJXKMDS-NXEZZACHSA-N 2 1 185.315 0.408 40 0 ACABMP CN(C)CC[NH2+][C@@H]1CCCC[C@@H]1[NH3+] 218855506 344417541 /nfs/dbraw/zinc/41/75/41/344417541.db2.gz MFIPDOLJJXKMDS-VHSXEESVSA-N 2 1 185.315 0.408 40 0 ACABMP C[N@H+]1C[C@H](C[NH3+])[C@@H](c2ccco2)C1 225607490 344483578 /nfs/dbraw/zinc/48/35/78/344483578.db2.gz JXEZYJBAZKLSKS-IUCAKERBSA-N 2 1 180.251 0.884 40 0 ACABMP C[N@H+]1C[C@@H](C[NH3+])[C@@H](c2ccco2)C1 225607466 344483665 /nfs/dbraw/zinc/48/36/65/344483665.db2.gz JXEZYJBAZKLSKS-BDAKNGLRSA-N 2 1 180.251 0.884 40 0 ACABMP CC[C@H]1C[N@@H+](C)C[C@H]1[NH3+] 238850473 344823228 /nfs/dbraw/zinc/82/32/28/344823228.db2.gz BUMPPBOTOYSNPL-NKWVEPMBSA-N 2 1 128.219 0.285 40 0 ACABMP CC[C@H]1C[N@H+](C)C[C@H]1[NH3+] 238850473 344823227 /nfs/dbraw/zinc/82/32/27/344823227.db2.gz BUMPPBOTOYSNPL-NKWVEPMBSA-N 2 1 128.219 0.285 40 0 ACABMP CC[C@@H]1C[N@H+](C)C[C@H]1[NH3+] 238850474 344823346 /nfs/dbraw/zinc/82/33/46/344823346.db2.gz BUMPPBOTOYSNPL-RNFRBKRXSA-N 2 1 128.219 0.285 40 0 ACABMP CC[C@@H]1C[N@@H+](C)C[C@H]1[NH3+] 238850474 344823348 /nfs/dbraw/zinc/82/33/48/344823348.db2.gz BUMPPBOTOYSNPL-RNFRBKRXSA-N 2 1 128.219 0.285 40 0 ACABMP C[C@H]1C[C@H]([NH3+])C[C@@H](C)[N@H+]1C 242390209 344824763 /nfs/dbraw/zinc/82/47/63/344824763.db2.gz AEQIISCRAPOKNR-RNLVFQAGSA-N 2 1 142.246 0.816 40 0 ACABMP C[C@H]([NH3+])CN1CC[N@H+]2CCC[C@H]2C1 242554609 344825243 /nfs/dbraw/zinc/82/52/43/344825243.db2.gz MOJGBJFRYFNLNX-UWVGGRQHSA-N 2 1 183.299 0.114 40 0 ACABMP C[NH+](C)[C@H]1CC[C@H]([N@@H+](C)CCN)CC1 242547683 344825276 /nfs/dbraw/zinc/82/52/76/344825276.db2.gz KSALKFYOWHZAIE-XYPYZODXSA-N 2 1 199.342 0.750 40 0 ACABMP CN(CC[NH3+])[C@H]1CC[C@H]([NH+](C)C)CC1 242547683 344825278 /nfs/dbraw/zinc/82/52/78/344825278.db2.gz KSALKFYOWHZAIE-XYPYZODXSA-N 2 1 199.342 0.750 40 0 ACABMP CC(C)[C@H]1C[N@@H+](C)CC[C@H]1[NH3+] 251351593 344852688 /nfs/dbraw/zinc/85/26/88/344852688.db2.gz BOHPLKIHDKSUEO-RKDXNWHRSA-N 2 1 156.273 0.921 40 0 ACABMP CC1(C)C[C@]1([NH3+])C[NH3+] 256051766 344938674 /nfs/dbraw/zinc/93/86/74/344938674.db2.gz KLDUQYWOYTVYSC-LURJTMIESA-N 2 1 114.192 0.073 40 0 ACABMP CC1(C)C[C@@]1([NH3+])C[NH3+] 256051767 344938684 /nfs/dbraw/zinc/93/86/84/344938684.db2.gz KLDUQYWOYTVYSC-ZCFIWIBFSA-N 2 1 114.192 0.073 40 0 ACABMP CC[C@@]1(C)C[C@@]1([NH3+])C[NH3+] 256052999 344938942 /nfs/dbraw/zinc/93/89/42/344938942.db2.gz PPFBATKBRZNGPO-NKWVEPMBSA-N 2 1 128.219 0.463 40 0 ACABMP CC[C@]1(C)C[C@]1([NH3+])C[NH3+] 256053001 344939042 /nfs/dbraw/zinc/93/90/42/344939042.db2.gz PPFBATKBRZNGPO-RQJHMYQMSA-N 2 1 128.219 0.463 40 0 ACABMP CC[C@]1(C)C[C@@]1([NH3+])C[NH3+] 256053000 344939090 /nfs/dbraw/zinc/93/90/90/344939090.db2.gz PPFBATKBRZNGPO-RNFRBKRXSA-N 2 1 128.219 0.463 40 0 ACABMP CC[C@@]1(C)C[C@]1([NH3+])C[NH3+] 256052998 344939305 /nfs/dbraw/zinc/93/93/05/344939305.db2.gz PPFBATKBRZNGPO-BQBZGAKWSA-N 2 1 128.219 0.463 40 0 ACABMP Cc1cc(N)cc([C@H]2C[NH2+]CCO2)[nH+]1 257203764 344941505 /nfs/dbraw/zinc/94/15/05/344941505.db2.gz AROAWZSCYLNBLQ-SNVBAGLBSA-N 2 1 193.250 0.633 40 0 ACABMP Cc1cc(N)cc([C@@H]2C[NH2+]CCO2)[nH+]1 257203763 344941596 /nfs/dbraw/zinc/94/15/96/344941596.db2.gz AROAWZSCYLNBLQ-JTQLQIEISA-N 2 1 193.250 0.633 40 0 ACABMP C[C@H]1C[N@@H+](C)[C@H](C)C[C@]1(O)CC[NH3+] 2381324 351306297 /nfs/dbraw/zinc/30/62/97/351306297.db2.gz DAWYGKVEFAQSQF-IVZWLZJFSA-N 2 1 186.299 0.426 40 0 ACABMP C[C@@]([NH3+])(C[NH3+])Cc1ccccc1 34321053 351438123 /nfs/dbraw/zinc/43/81/23/351438123.db2.gz GESDOWMVVXJZGL-JTQLQIEISA-N 2 1 164.252 0.905 40 0 ACABMP O[C@H](C[NH2+]C1CC1)C[NH+]1CCCCC1 34978489 351446922 /nfs/dbraw/zinc/44/69/22/351446922.db2.gz WVLFBGBLHWMOPR-LLVKDONJSA-N 2 1 198.310 0.585 40 0 ACABMP CC[C@@H](C)[C@H]([NH3+])C[NH3+] 35676914 351451826 /nfs/dbraw/zinc/45/18/26/351451826.db2.gz RZPLEXWIJYXQKX-PHDIDXHHSA-N 2 1 116.208 0.319 40 0 ACABMP CC[C@@H](C)[C@@H]([NH3+])C[NH3+] 35676916 351452435 /nfs/dbraw/zinc/45/24/35/351452435.db2.gz RZPLEXWIJYXQKX-RITPCOANSA-N 2 1 116.208 0.319 40 0 ACABMP C[C@@H]1C[N@@H+](C)[C@H](C)C[C@@H]1[NH2+]CCO 36908509 351459522 /nfs/dbraw/zinc/45/95/22/351459522.db2.gz BWJLFQKKMQMOMN-BBBLOLIVSA-N 2 1 186.299 0.297 40 0 ACABMP C[C@@H]1C[N@@H+](C)[C@H](C)C[C@H]1[NH2+]CCO 36908511 351459634 /nfs/dbraw/zinc/45/96/34/351459634.db2.gz BWJLFQKKMQMOMN-OPRDCNLKSA-N 2 1 186.299 0.297 40 0 ACABMP O[C@H]1CCCC[C@@H]1[N@H+]1CCC[NH2+]CC1 37690841 351470655 /nfs/dbraw/zinc/47/06/55/351470655.db2.gz IODFEYPMPBBGFJ-QWRGUYRKSA-N 2 1 198.310 0.585 40 0 ACABMP O[C@H]1CCCC[C@H]1[N@H+]1CCC[NH2+]CC1 37690839 351470817 /nfs/dbraw/zinc/47/08/17/351470817.db2.gz IODFEYPMPBBGFJ-MNOVXSKESA-N 2 1 198.310 0.585 40 0 ACABMP O[C@@H]1CCCC[C@@H]1[N@H+]1CCC[NH2+]CC1 37690842 351470967 /nfs/dbraw/zinc/47/09/67/351470967.db2.gz IODFEYPMPBBGFJ-WDEREUQCSA-N 2 1 198.310 0.585 40 0 ACABMP O[C@@H]1CCCC[C@H]1[N@H+]1CCC[NH2+]CC1 37690840 351471078 /nfs/dbraw/zinc/47/10/78/351471078.db2.gz IODFEYPMPBBGFJ-GHMZBOCLSA-N 2 1 198.310 0.585 40 0 ACABMP C[C@@H]1CC[N@H+](CC[NH3+])C1 40717016 351510591 /nfs/dbraw/zinc/51/05/91/351510591.db2.gz DXDQFNSYQQZGCG-SSDOTTSWSA-N 2 1 128.219 0.287 40 0 in-vitro ACABMP C[C@@H]1CC[N@@H+](CC[NH3+])C1 40717016 351510595 /nfs/dbraw/zinc/51/05/95/351510595.db2.gz DXDQFNSYQQZGCG-SSDOTTSWSA-N 2 1 128.219 0.287 40 0 in-vitro ACABMP CC(C)C[N@H+]1C[C@@H]2C[C@H](C1)C2[NH3+] 47845170 351545686 /nfs/dbraw/zinc/54/56/86/351545686.db2.gz RKQCXMXBSOJGHN-ULKQDVFKSA-N 2 1 168.284 0.921 40 0 ACABMP CCC(CC)(C[NH3+])[NH2+]C 47953446 351546203 /nfs/dbraw/zinc/54/62/03/351546203.db2.gz RMPOXZPLKRLQLR-UHFFFAOYSA-N 2 1 130.235 0.723 40 0 ACABMP C[C@H]1C[N@@H+](C[C@@H]2CCCO2)CC[C@@H]1[NH3+] 49693995 351548817 /nfs/dbraw/zinc/54/88/17/351548817.db2.gz YPBOFUPYTPWEQK-DCAQKATOSA-N 2 1 198.310 0.835 40 0 ACABMP C[C@@H]1C[C@](O)(CC[NH3+])[C@H](C)C[N@H+]1C 54967501 351576276 /nfs/dbraw/zinc/57/62/76/351576276.db2.gz DAWYGKVEFAQSQF-OPRDCNLKSA-N 2 1 186.299 0.426 40 0 ACABMP C[C@@H]1C[C@@](O)(CC[NH3+])[C@H](C)C[N@H+]1C 54967505 351576738 /nfs/dbraw/zinc/57/67/38/351576738.db2.gz DAWYGKVEFAQSQF-BBBLOLIVSA-N 2 1 186.299 0.426 40 0 ACABMP CC(C)([NH3+])CC[NH2+]CCC(C)(C)[NH3+] 82226924 351635061 /nfs/dbraw/zinc/63/50/61/351635061.db2.gz PBWAQRQBLBTHDB-UHFFFAOYSA-N 3 1 187.331 0.831 40 0 ACABMP C[N@H+]1CCC[C@@H]1CCC[NH3+] 82596862 351640237 /nfs/dbraw/zinc/64/02/37/351640237.db2.gz ZHTQUSNNDJYUIX-QMMMGPOBSA-N 2 1 142.246 0.820 40 0 ACABMP C[N@H+]1CCC[C@H]1CCC[NH3+] 82596864 351640569 /nfs/dbraw/zinc/64/05/69/351640569.db2.gz ZHTQUSNNDJYUIX-MRVPVSSYSA-N 2 1 142.246 0.820 40 0 ACABMP C[C@@H]1CC[N@H+](C)[C@@H](C[NH3+])C1 101629586 351705737 /nfs/dbraw/zinc/70/57/37/351705737.db2.gz SQAOMMIAXLVXMC-HTQZYQBOSA-N 2 1 142.246 0.675 40 0 in-vitro ACABMP C[C@@H]1CC[N@@H+](C)[C@@H](C[NH3+])C1 101629586 351705741 /nfs/dbraw/zinc/70/57/41/351705741.db2.gz SQAOMMIAXLVXMC-HTQZYQBOSA-N 2 1 142.246 0.675 40 0 in-vitro ACABMP C[C@@H]1[C@@H]2C[NH2+]C[C@@H](C2)C[N@H+]1C 216534167 351788427 /nfs/dbraw/zinc/78/84/27/351788427.db2.gz ZOZTXSUKLSCEGM-HLTSFMKQSA-N 2 1 154.257 0.546 40 0 ACABMP OC1(C[N@H+]2CCC[NH2+]CC2)CCC1 575595692 352855928 /nfs/dbraw/zinc/85/59/28/352855928.db2.gz TXKIPLUDEKJAMD-UHFFFAOYSA-N 2 1 184.283 0.197 40 0 ACABMP C[C@@H]1CC[N@H+](C)[C@H](C[NH3+])C1 75769067 371648638 /nfs/dbraw/zinc/64/86/38/371648638.db2.gz SQAOMMIAXLVXMC-SFYZADRCSA-N 2 1 142.246 0.675 40 0 in-vitro ACABMP C[C@@H]1CC[N@@H+](C)[C@H](C[NH3+])C1 75769067 371648643 /nfs/dbraw/zinc/64/86/43/371648643.db2.gz SQAOMMIAXLVXMC-SFYZADRCSA-N 2 1 142.246 0.675 40 0 in-vitro ACABMP Cc1[nH+]c(CC[NH3+])n(C)c1C 20445512 375291257 /nfs/dbraw/zinc/29/12/57/375291257.db2.gz VKXVFSUYQSAZPI-UHFFFAOYSA-N 2 1 153.229 0.538 40 0 ACABMP CC[NH2+][C@H](C[NH3+])C(C)C 50270231 375299367 /nfs/dbraw/zinc/29/93/67/375299367.db2.gz ZKTJLVBPXGRVEG-SSDOTTSWSA-N 2 1 130.235 0.579 40 0 ACABMP CC[NH2+][C@@H](C[NH3+])C(C)C 50270230 375299920 /nfs/dbraw/zinc/29/99/20/375299920.db2.gz ZKTJLVBPXGRVEG-ZETCQYMHSA-N 2 1 130.235 0.579 40 0 ACABMP CC[NH2+][C@@H](CC)C[NH3+] 50270218 375300062 /nfs/dbraw/zinc/30/00/62/375300062.db2.gz TZGWVMCBTLZVCS-LURJTMIESA-N 2 1 116.208 0.333 40 0 ACABMP C[Si]1(C)C[C@@H]([NH3+])[C@@H]([NH3+])C1 196394375 409506917 /nfs/dbraw/zinc/50/69/17/409506917.db2.gz JRCSGAFDQAQZCX-OLQVQODUSA-N 2 1 144.294 0.363 40 0 ACABMP [NH3+]CC[NH2+]CC1CCC1 83838651 573679510 /nfs/dbraw/zinc/67/95/10/573679510.db2.gz FIRLCTHCXDXULJ-UHFFFAOYSA-N 2 1 128.219 0.335 40 0 ACABMP C1CC1C[N@H+]1CCC2(C[NH2+]C2)C1 306135857 518380770 /nfs/dbraw/zinc/38/07/70/518380770.db2.gz PDBPXAFDPHCUGL-UHFFFAOYSA-N 2 1 166.268 0.692 40 0 ACABMP CC[NH2+][C@H](CC)C[NH3+] 50270219 520182889 /nfs/dbraw/zinc/18/28/89/520182889.db2.gz TZGWVMCBTLZVCS-ZCFIWIBFSA-N 2 1 116.208 0.333 40 0 ACABMP C[C@H]1CC[NH2+]CC[N@H+]1C 62566227 524312447 /nfs/dbraw/zinc/31/24/47/524312447.db2.gz GIMAROBSJRYMIO-ZETCQYMHSA-N 2 1 128.219 0.300 40 0 ACABMP C[C@@H]1CC[NH2+]CC[N@H+]1C 62566225 524529979 /nfs/dbraw/zinc/52/99/79/524529979.db2.gz GIMAROBSJRYMIO-SSDOTTSWSA-N 2 1 128.219 0.300 40 0 ACABMP [NH3+]C[C@H]1[C@@H]2C[N@@H+](CCF)C[C@H]12 306137977 527220764 /nfs/dbraw/zinc/22/07/64/527220764.db2.gz RLRYUSJKXCIFQC-WHUPJOBBSA-N 2 1 158.220 0.092 40 0 ACABMP [NH3+]C[C@@H]1[C@@H]2C[N@@H+](CCF)C[C@@H]21 306137976 527241837 /nfs/dbraw/zinc/24/18/37/527241837.db2.gz RLRYUSJKXCIFQC-RNLVFQAGSA-N 2 1 158.220 0.092 40 0 ACABMP