smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)C(=O)C[C@H]1CCC[C@@H](C)[NH2+]1 130377101 537983397 /nfs/dbraw/zinc/98/33/97/537983397.db2.gz WSEDDPHTAAPNDI-VXNVDRBHSA-N 1 0 183.251 1.065 20 10 ADCDRO CC(=O)C(=O)C[C@@H]1CCC[C@@H](C)[NH2+]1 130377517 537985140 /nfs/dbraw/zinc/98/51/40/537985140.db2.gz WSEDDPHTAAPNDI-APPZFPTMSA-N 1 0 183.251 1.065 20 10 ADCDRO CC(=O)C(=O)C[C@@H]1CCC[C@H](C)[NH2+]1 130377743 537985819 /nfs/dbraw/zinc/98/58/19/537985819.db2.gz WSEDDPHTAAPNDI-CBAPKCEASA-N 1 0 183.251 1.065 20 10 ADCDRO CC(=O)C(=O)C[C@H]1CCC[C@H](C)[NH2+]1 130377319 537986188 /nfs/dbraw/zinc/98/61/88/537986188.db2.gz WSEDDPHTAAPNDI-IONNQARKSA-N 1 0 183.251 1.065 20 10 ADCDRO CC(=O)C(=O)C[C@@H]1CCCCCC[NH2+]1 301029750 538296850 /nfs/dbraw/zinc/29/68/50/538296850.db2.gz QUZIBXQODQYAAE-JTQLQIEISA-N 1 0 197.278 1.457 20 10 ADCDRO CC(=O)C(=O)C[C@H]1CCCCCC[NH2+]1 301029752 538297997 /nfs/dbraw/zinc/29/79/97/538297997.db2.gz QUZIBXQODQYAAE-SNVBAGLBSA-N 1 0 197.278 1.457 20 10 ADCDRO CSCC[NH2+]Cc1ccccc1O 68890385 756968516 /nfs/dbraw/zinc/96/85/16/756968516.db2.gz VMNACCKLQFBJPX-UHFFFAOYSA-N 1 0 197.303 1.845 20 10 ADCDRO COCCC[NH2+]Cc1ccc(N)cc1 79410011 756970535 /nfs/dbraw/zinc/97/05/35/756970535.db2.gz VCILACDZATXJJT-UHFFFAOYSA-N 1 0 194.278 1.395 20 10 ADCDRO Oc1ccccc1C[N@@H+]1CC[C@H](F)C1 689849147 757352644 /nfs/dbraw/zinc/35/26/44/757352644.db2.gz NVYAIOHJQVAMTM-JTQLQIEISA-N 1 0 195.237 1.936 20 10 ADCDRO Oc1ccccc1C[N@@H+]1CC[C@@H](F)C1 689849149 757352884 /nfs/dbraw/zinc/35/28/84/757352884.db2.gz NVYAIOHJQVAMTM-SNVBAGLBSA-N 1 0 195.237 1.936 20 10 ADCDRO CCc1cccc(C[NH2+]CCO)c1O 691461541 757366152 /nfs/dbraw/zinc/36/61/52/757366152.db2.gz VPWGKIPFEBUXDU-UHFFFAOYSA-N 1 0 195.262 1.037 20 10 ADCDRO C[C@@H](C[NH3+])N(C)Cc1ccc(N)cc1 1120370619 757808311 /nfs/dbraw/zinc/80/83/11/757808311.db2.gz CKJNPNVRUGXKCI-VIFPVBQESA-N 1 0 193.294 1.048 20 10 ADCDRO C[C@H](C[NH3+])N(C)Cc1ccc(N)cc1 1120370618 757808994 /nfs/dbraw/zinc/80/89/94/757808994.db2.gz CKJNPNVRUGXKCI-SECBINFHSA-N 1 0 193.294 1.048 20 10 ADCDRO CN(C)c1ccc(C[NH2+]CCF)cc1 308566106 573378673 /nfs/dbraw/zinc/37/86/73/573378673.db2.gz YJJWLXWYLIMDQC-UHFFFAOYSA-N 1 0 196.269 1.812 20 10 ADCDRO C[NH+](C)CCSc1nccs1 13589364 571988539 /nfs/dbraw/zinc/98/85/39/571988539.db2.gz QYWLHXJDBZUHFN-UHFFFAOYSA-N 1 0 188.321 1.797 20 10 ADCDRO C[C@H]([NH3+])CN(C)Cc1ccccc1O 308518550 573223293 /nfs/dbraw/zinc/22/32/93/573223293.db2.gz WJFUEFGPWXHIMG-VIFPVBQESA-N 1 0 194.278 1.171 20 10 ADCDRO C[C@@H]([NH3+])CN(C)Cc1ccccc1O 308518549 573223009 /nfs/dbraw/zinc/22/30/09/573223009.db2.gz WJFUEFGPWXHIMG-SECBINFHSA-N 1 0 194.278 1.171 20 10 ADCDRO Cc1cc(C)c([C@H]([NH3+])CF)c(O)c1 238547124 573860905 /nfs/dbraw/zinc/86/09/05/573860905.db2.gz WHSBPOXJCFKRER-MRVPVSSYSA-N 1 0 183.226 1.978 20 10 ADCDRO C[C@H]([NH3+])CN(C)Cc1ccc(N)cc1 1236903337 764673977 /nfs/dbraw/zinc/67/39/77/764673977.db2.gz AQBNSPZSQDCYQV-VIFPVBQESA-N 1 0 193.294 1.048 20 10 ADCDRO COCC[N@H+](C)Cc1ccc(N)cc1 32009007 1169065944 /nfs/dbraw/zinc/06/59/44/1169065944.db2.gz PGAQDRVMUWMODC-UHFFFAOYSA-N 1 0 194.278 1.347 20 10 ADCDRO CC[N@H+](CCO)Cc1ccc(N)cc1 35361357 1169074668 /nfs/dbraw/zinc/07/46/68/1169074668.db2.gz NUZPYKZVSWIWJV-UHFFFAOYSA-N 1 0 194.278 1.083 20 10 ADCDRO Cc1cccc(C[NH2+]CCCO)c1O 83342297 673950620 /nfs/dbraw/zinc/95/06/20/673950620.db2.gz RRXFZGBHKUKQQU-UHFFFAOYSA-N 1 0 195.262 1.173 20 10 ADCDRO CCNC(=[NH2+])NCc1ccccc1O 307543616 673956388 /nfs/dbraw/zinc/95/63/88/673956388.db2.gz VDERBSSWAFRYTO-UHFFFAOYSA-N 1 0 193.250 1.026 20 10 ADCDRO OC/C=C\C[NH2+]Cc1ccccc1O 717576851 674047669 /nfs/dbraw/zinc/04/76/69/674047669.db2.gz KWWQAZAMEJKWSS-ARJAWSKDSA-N 1 0 193.246 1.030 20 10 ADCDRO OC/C=C/C[NH2+]Cc1ccccc1O 717576852 674047761 /nfs/dbraw/zinc/04/77/61/674047761.db2.gz KWWQAZAMEJKWSS-ONEGZZNKSA-N 1 0 193.246 1.030 20 10 ADCDRO CC[C@H]([NH2+]CCN)c1ccccc1O 37712495 674059887 /nfs/dbraw/zinc/05/98/87/674059887.db2.gz WDHFCSOIUMTOAN-JTQLQIEISA-N 1 0 194.278 1.392 20 10 ADCDRO CC[C@@H]([NH3+])CNCc1ccc(N)cc1 1334755139 1170344095 /nfs/dbraw/zinc/34/40/95/1170344095.db2.gz XIIZGOOCGARDFY-SNVBAGLBSA-N 1 0 193.294 1.096 20 10 ADCDRO CCN(CC[NH3+])Cc1ccc(N)cc1 1334754604 1170344454 /nfs/dbraw/zinc/34/44/54/1170344454.db2.gz PMHVUXUCVAJGHV-UHFFFAOYSA-N 1 0 193.294 1.049 20 10 ADCDRO CC[C@H]([NH3+])CNCc1ccc(N)cc1 1334755138 1170344891 /nfs/dbraw/zinc/34/48/91/1170344891.db2.gz XIIZGOOCGARDFY-JTQLQIEISA-N 1 0 193.294 1.096 20 10 ADCDRO CC(C)([NH3+])CNCc1ccc(N)cc1 1337838258 1170399894 /nfs/dbraw/zinc/39/98/94/1170399894.db2.gz MWYOVXNYVYVIDP-UHFFFAOYSA-N 1 0 193.294 1.096 20 10 ADCDRO Cc1ccc(O)c(CN(C)CC[NH3+])c1 70955791 571771477 /nfs/dbraw/zinc/77/14/77/571771477.db2.gz QTQBVQVFZXAZKF-UHFFFAOYSA-N 1 0 194.278 1.091 20 10 ADCDRO Cc1ccc([C@H](C)[NH2+]CCN)c(O)c1 37712660 572181297 /nfs/dbraw/zinc/18/12/97/572181297.db2.gz HVCNMILYGWOTIC-VIFPVBQESA-N 1 0 194.278 1.310 20 10 ADCDRO CC[C@@H]([NH2+]CCN)c1ccccc1O 37712496 572182230 /nfs/dbraw/zinc/18/22/30/572182230.db2.gz WDHFCSOIUMTOAN-SNVBAGLBSA-N 1 0 194.278 1.392 20 10 ADCDRO C[C@@H](NCC[NH3+])c1cc(F)ccc1O 87111382 572363069 /nfs/dbraw/zinc/36/30/69/572363069.db2.gz ZJKGCDNDPFYILN-SSDOTTSWSA-N 1 0 198.241 1.141 20 10 ADCDRO C[C@H](NCC[NH3+])c1cc(F)ccc1O 87111381 572363116 /nfs/dbraw/zinc/36/31/16/572363116.db2.gz ZJKGCDNDPFYILN-ZETCQYMHSA-N 1 0 198.241 1.141 20 10 ADCDRO C[NH2+]CCCN(C)c1ccc(N)cc1 83824198 572432127 /nfs/dbraw/zinc/43/21/27/572432127.db2.gz NZDLNTOZTDWMEF-UHFFFAOYSA-N 1 0 193.294 1.315 20 10 ADCDRO COc1ccc(O)c(C[NH2+]CCF)c1 308524691 573231181 /nfs/dbraw/zinc/23/11/81/573231181.db2.gz IODGWZNZLROMBR-UHFFFAOYSA-N 1 0 199.225 1.460 20 10 ADCDRO Oc1ccccc1C[NH2+][C@H]1CCOC1 75120872 573487906 /nfs/dbraw/zinc/48/79/06/573487906.db2.gz JKWJNXKOLUOXBM-JTQLQIEISA-N 1 0 193.246 1.271 20 10 ADCDRO Oc1ccccc1C[NH2+][C@@H]1CCOC1 75120870 573488077 /nfs/dbraw/zinc/48/80/77/573488077.db2.gz JKWJNXKOLUOXBM-SNVBAGLBSA-N 1 0 193.246 1.271 20 10 ADCDRO Cc1cc([C@H](C)[NH3+])c(O)cc1F 238416527 573489846 /nfs/dbraw/zinc/48/98/46/573489846.db2.gz CZULQQKHOCSUGA-LURJTMIESA-N 1 0 169.199 1.859 20 10 ADCDRO Cc1cc([C@@H](C)[NH3+])c(O)cc1F 238418661 573498627 /nfs/dbraw/zinc/49/86/27/573498627.db2.gz CZULQQKHOCSUGA-ZCFIWIBFSA-N 1 0 169.199 1.859 20 10 ADCDRO Cc1ccc(O)c(C[N@H+](C)CCO)c1 127928678 573997380 /nfs/dbraw/zinc/99/73/80/573997380.db2.gz UDFWULNSHDYRFN-UHFFFAOYSA-N 1 0 195.262 1.125 20 10 ADCDRO C[NH2+]CCNCc1cccc(C)c1O 841035004 582549029 /nfs/dbraw/zinc/54/90/29/582549029.db2.gz IDQWNBQOQQTXBE-UHFFFAOYSA-N 1 0 194.278 1.010 20 10 ADCDRO Nc1ccc(NC2CC(C[NH3+])C2)cc1 904352816 582635839 /nfs/dbraw/zinc/63/58/39/582635839.db2.gz BUQSSXKXPFVEEN-UHFFFAOYSA-N 1 0 191.278 1.418 20 10 ADCDRO C[N@H+](CCCO)Cc1ccccc1O 731843121 582674041 /nfs/dbraw/zinc/67/40/41/582674041.db2.gz XJYYMRRNPJARLW-UHFFFAOYSA-N 1 0 195.262 1.206 20 10 ADCDRO C[C@H](CO)[N@H+](C)Cc1ccccc1O 809746505 582962081 /nfs/dbraw/zinc/96/20/81/582962081.db2.gz WJLZPISSSYBRDW-SECBINFHSA-N 1 0 195.262 1.205 20 10 ADCDRO CCN(CC[NH3+])Cc1ccccc1O 300847814 582865229 /nfs/dbraw/zinc/86/52/29/582865229.db2.gz SCUOBZMCBIHJAG-UHFFFAOYSA-N 1 0 194.278 1.173 20 10 ADCDRO C[C@H](CN)[NH2+][C@H](C)c1ccccc1O 817965947 582998660 /nfs/dbraw/zinc/99/86/60/582998660.db2.gz FGGPQKARMSRRGX-RKDXNWHRSA-N 1 0 194.278 1.390 20 10 ADCDRO C[C@@H](CN)[NH2+][C@@H](C)c1ccccc1O 817969624 582999925 /nfs/dbraw/zinc/99/99/25/582999925.db2.gz FGGPQKARMSRRGX-IUCAKERBSA-N 1 0 194.278 1.390 20 10 ADCDRO C[NH2+]CCN[C@H](C)c1ccccc1O 817953442 583000171 /nfs/dbraw/zinc/00/01/71/583000171.db2.gz ORGRAYOKFSSJST-SECBINFHSA-N 1 0 194.278 1.262 20 10 ADCDRO C[C@@H](CN)[NH2+][C@H](C)c1ccccc1O 817969623 583000192 /nfs/dbraw/zinc/00/01/92/583000192.db2.gz FGGPQKARMSRRGX-DTWKUNHWSA-N 1 0 194.278 1.390 20 10 ADCDRO C[C@H]([NH2+][C@H](C)CN)c1ccccc1O 817965945 583000597 /nfs/dbraw/zinc/00/05/97/583000597.db2.gz FGGPQKARMSRRGX-BDAKNGLRSA-N 1 0 194.278 1.390 20 10 ADCDRO C[NH2+]CCN[C@@H](C)c1ccccc1O 817953443 583000661 /nfs/dbraw/zinc/00/06/61/583000661.db2.gz ORGRAYOKFSSJST-VIFPVBQESA-N 1 0 194.278 1.262 20 10 ADCDRO Oc1ccccc1C[NH+]1CC2(CC2)C1 824533716 583044887 /nfs/dbraw/zinc/04/48/87/583044887.db2.gz KWLYKMYCBAHICL-UHFFFAOYSA-N 1 0 189.258 1.988 20 10 ADCDRO Oc1ccccc1C[NH2+][C@H]1C[C@@H](O)C1 825256590 583047411 /nfs/dbraw/zinc/04/74/11/583047411.db2.gz BRTIINWMCNBLSK-AOOOYVTPSA-N 1 0 193.246 1.005 20 10 ADCDRO Cc1cccc(C[NH2+][C@H](C)CN)c1O 841060153 583111703 /nfs/dbraw/zinc/11/17/03/583111703.db2.gz RBVSOGPSHOPGKS-SECBINFHSA-N 1 0 194.278 1.137 20 10 ADCDRO Cc1ccc(O)c(C[NH2+][C@@H](C)CN)c1 841063520 583111733 /nfs/dbraw/zinc/11/17/33/583111733.db2.gz LBENTMMDYFEIQB-VIFPVBQESA-N 1 0 194.278 1.137 20 10 ADCDRO Cc1ccc(O)c(C[NH2+][C@H](C)CN)c1 841059889 583111912 /nfs/dbraw/zinc/11/19/12/583111912.db2.gz LBENTMMDYFEIQB-SECBINFHSA-N 1 0 194.278 1.137 20 10 ADCDRO Cc1cccc(CN(C)CC[NH3+])c1O 841100031 583112098 /nfs/dbraw/zinc/11/20/98/583112098.db2.gz CWGBHRUMQCCYQY-UHFFFAOYSA-N 1 0 194.278 1.091 20 10 ADCDRO C[NH2+]CCNCc1cc(C)ccc1O 841034796 583112141 /nfs/dbraw/zinc/11/21/41/583112141.db2.gz FKZXKDVBOPAFJD-UHFFFAOYSA-N 1 0 194.278 1.010 20 10 ADCDRO Cc1cccc(C[NH2+][C@@H](C)CN)c1O 841063856 583112718 /nfs/dbraw/zinc/11/27/18/583112718.db2.gz RBVSOGPSHOPGKS-VIFPVBQESA-N 1 0 194.278 1.137 20 10 ADCDRO CC(C)([NH3+])CNc1ccc(N)cc1 843125653 583132312 /nfs/dbraw/zinc/13/23/12/583132312.db2.gz DDZRJXUAPUCQTJ-UHFFFAOYSA-N 1 0 179.267 1.418 20 10 ADCDRO CC[NH2+]CCNCc1ccccc1O 107801808 583169999 /nfs/dbraw/zinc/16/99/99/583169999.db2.gz LKDVIPVMYVRSMY-UHFFFAOYSA-N 1 0 194.278 1.091 20 10 ADCDRO Oc1ccccc1C[NH2+][C@H]1C[C@H](O)C1 850417528 583185483 /nfs/dbraw/zinc/18/54/83/583185483.db2.gz BRTIINWMCNBLSK-MGCOHNPYSA-N 1 0 193.246 1.005 20 10 ADCDRO C[NH2+]C[C@@H](C)NCc1ccccc1O 853249469 583216825 /nfs/dbraw/zinc/21/68/25/583216825.db2.gz HKCFJTMLLHUIOP-SECBINFHSA-N 1 0 194.278 1.090 20 10 ADCDRO C[NH2+]C[C@H](C)NCc1ccccc1O 853249470 583217679 /nfs/dbraw/zinc/21/76/79/583217679.db2.gz HKCFJTMLLHUIOP-VIFPVBQESA-N 1 0 194.278 1.090 20 10 ADCDRO COCC[N@H+](C)Cc1ccccc1O 113750551 583253070 /nfs/dbraw/zinc/25/30/70/583253070.db2.gz CPDCIEKNRRHYFH-UHFFFAOYSA-N 1 0 195.262 1.470 20 10 ADCDRO C[C@H]([NH3+])CN(C)c1ccc(N)cc1 863558422 583311177 /nfs/dbraw/zinc/31/11/77/583311177.db2.gz HWWKWSZXIGKRRX-QMMMGPOBSA-N 1 0 179.267 1.052 20 10 ADCDRO C[C@@H]([NH3+])CN(C)c1ccc(N)cc1 863558421 583311232 /nfs/dbraw/zinc/31/12/32/583311232.db2.gz HWWKWSZXIGKRRX-MRVPVSSYSA-N 1 0 179.267 1.052 20 10 ADCDRO Cc1ccc([C@H](C)[NH2+]CCO)c(O)c1 20596884 583382273 /nfs/dbraw/zinc/38/22/73/583382273.db2.gz ILQMRKZMBSLQLW-VIFPVBQESA-N 1 0 195.262 1.344 20 10 ADCDRO Cc1ccc(C[N@H+](C)CCO)c(O)c1 876526196 583387383 /nfs/dbraw/zinc/38/73/83/583387383.db2.gz URTKXTLCWODQAG-UHFFFAOYSA-N 1 0 195.262 1.125 20 10 ADCDRO Cc1cccc(O)c1C[N@H+](C)CCO 876526016 583387518 /nfs/dbraw/zinc/38/75/18/583387518.db2.gz QIPPCOPYWVYZCV-UHFFFAOYSA-N 1 0 195.262 1.125 20 10 ADCDRO Cc1cccc(O)c1C[NH2+][C@H](C)CO 876964450 583389505 /nfs/dbraw/zinc/38/95/05/583389505.db2.gz FUTWQPJVWMNIQF-SECBINFHSA-N 1 0 195.262 1.171 20 10 ADCDRO Cc1ccc(C[NH2+][C@H](C)CO)c(O)c1 876964765 583389711 /nfs/dbraw/zinc/38/97/11/583389711.db2.gz PGYOXSFSAQFPFE-SECBINFHSA-N 1 0 195.262 1.171 20 10 ADCDRO COCC[NH2+]Cc1c(C)cccc1O 876887817 583389946 /nfs/dbraw/zinc/38/99/46/583389946.db2.gz HILZHYXWJNAIGR-UHFFFAOYSA-N 1 0 195.262 1.437 20 10 ADCDRO Cc1cccc(O)c1C[NH2+]CCCO 876887273 583390028 /nfs/dbraw/zinc/39/00/28/583390028.db2.gz QJRWJLHUBXWYIB-UHFFFAOYSA-N 1 0 195.262 1.173 20 10 ADCDRO Cc1cccc(O)c1C[NH2+]C[C@@H](C)O 877119818 583392108 /nfs/dbraw/zinc/39/21/08/583392108.db2.gz AMDQSTUCAMXKKK-SECBINFHSA-N 1 0 195.262 1.171 20 10 ADCDRO Cc1cccc(O)c1C[NH2+]C[C@H](C)O 877119819 583392582 /nfs/dbraw/zinc/39/25/82/583392582.db2.gz AMDQSTUCAMXKKK-VIFPVBQESA-N 1 0 195.262 1.171 20 10 ADCDRO Cc1cccc(O)c1C[NH2+]CCF 877496291 583393971 /nfs/dbraw/zinc/39/39/71/583393971.db2.gz PSVRVTHQIHWCBP-UHFFFAOYSA-N 1 0 183.226 1.760 20 10 ADCDRO Cc1ccc(C[NH2+]CCF)c(O)c1 877496654 583394810 /nfs/dbraw/zinc/39/48/10/583394810.db2.gz VVAKSVAHHGSIKS-UHFFFAOYSA-N 1 0 183.226 1.760 20 10 ADCDRO CC1([NH2+]Cc2ccccc2O)COC1 877690960 583396908 /nfs/dbraw/zinc/39/69/08/583396908.db2.gz HJLMYHYTHSSVQS-UHFFFAOYSA-N 1 0 193.246 1.271 20 10 ADCDRO Oc1ccccc1C[N@H+]1C[C@H]2C[C@H]2C1 213413084 583458026 /nfs/dbraw/zinc/45/80/26/583458026.db2.gz PQFYAMLIUWYBDG-PHIMTYICSA-N 1 0 189.258 1.844 20 10 ADCDRO Cc1cccc(C[NH2+][C@@H](C)CO)c1O 136265318 583487852 /nfs/dbraw/zinc/48/78/52/583487852.db2.gz LEITUUCAAHUDSH-VIFPVBQESA-N 1 0 195.262 1.171 20 10 ADCDRO C[C@H]([NH2+]CCCO)c1ccccc1O 20187934 697618569 /nfs/dbraw/zinc/61/85/69/697618569.db2.gz AGKSCZXXQURMHN-VIFPVBQESA-N 1 0 195.262 1.425 20 10 ADCDRO C[C@@H]([NH2+]CCCO)c1ccccc1O 20187932 697618611 /nfs/dbraw/zinc/61/86/11/697618611.db2.gz AGKSCZXXQURMHN-SECBINFHSA-N 1 0 195.262 1.425 20 10 ADCDRO Cc1cccc(C[NH2+][C@H](C)CO)c1O 162527752 697667791 /nfs/dbraw/zinc/66/77/91/697667791.db2.gz LEITUUCAAHUDSH-SECBINFHSA-N 1 0 195.262 1.171 20 10 ADCDRO C[C@H](CO)[NH2+]Cc1cc(F)ccc1O 226612993 697693430 /nfs/dbraw/zinc/69/34/30/697693430.db2.gz VNQMZTGXDMOSLT-SSDOTTSWSA-N 1 0 199.225 1.002 20 10 ADCDRO C[C@@H](CO)[NH2+]Cc1cc(F)ccc1O 226612986 697693662 /nfs/dbraw/zinc/69/36/62/697693662.db2.gz VNQMZTGXDMOSLT-ZETCQYMHSA-N 1 0 199.225 1.002 20 10 ADCDRO C[N@H+](CCF)Cc1ccccc1O 379368990 697847727 /nfs/dbraw/zinc/84/77/27/697847727.db2.gz ZRAROZUDKNDFSM-UHFFFAOYSA-N 1 0 183.226 1.794 20 10 ADCDRO Oc1ccc(F)cc1C[NH2+]CCF 379373756 697850507 /nfs/dbraw/zinc/85/05/07/697850507.db2.gz XNQJVVKXURODJM-UHFFFAOYSA-N 1 0 187.189 1.590 20 10 ADCDRO C[C@@H](C[NH3+])N(C)Cc1ccccc1O 383002765 697925832 /nfs/dbraw/zinc/92/58/32/697925832.db2.gz WXZOQZHEKQCUKO-VIFPVBQESA-N 1 0 194.278 1.171 20 10 ADCDRO C[C@H](C[NH3+])N(C)Cc1ccccc1O 383002764 697926108 /nfs/dbraw/zinc/92/61/08/697926108.db2.gz WXZOQZHEKQCUKO-SECBINFHSA-N 1 0 194.278 1.171 20 10 ADCDRO COc1cccc(C[NH2+]CCF)c1O 388668953 697985980 /nfs/dbraw/zinc/98/59/80/697985980.db2.gz FUHBTSIDUXZLQO-UHFFFAOYSA-N 1 0 199.225 1.460 20 10 ADCDRO FCC[NH2+]Cc1ccc2c(c1)CCO2 388678328 697987063 /nfs/dbraw/zinc/98/70/63/697987063.db2.gz IPBGXZFDHAEBNN-UHFFFAOYSA-N 1 0 195.237 1.681 20 10 ADCDRO Cc1ccc(O)c(C[NH2+]CCF)c1 388805460 697997108 /nfs/dbraw/zinc/99/71/08/697997108.db2.gz PXJRHVLBPBBDPC-UHFFFAOYSA-N 1 0 183.226 1.760 20 10 ADCDRO C[NH+](C)Cc1ccc2[nH]ccc2c1O 37632590 343172992 /nfs/dbraw/zinc/17/29/92/343172992.db2.gz KKSZVYABMHMYBJ-UHFFFAOYSA-N 1 0 190.246 1.935 20 10 ADCDRO CC(C)c1ccc(O)c(C[NH3+])c1 39104017 343198997 /nfs/dbraw/zinc/19/89/97/343198997.db2.gz LWSPQBWZYQXFPB-UHFFFAOYSA-N 1 0 165.236 1.974 20 10 ADCDRO CC[C@H]([NH3+])c1cc(F)ccc1O 71464706 343552754 /nfs/dbraw/zinc/55/27/54/343552754.db2.gz JVIRFYQQOSINHU-QMMMGPOBSA-N 1 0 169.199 1.941 20 10 ADCDRO CC(C)(CO)[NH2+]Cc1ccccc1O 20196329 166397663 /nfs/dbraw/zinc/39/76/63/166397663.db2.gz CVGXHJDGKBVAGR-UHFFFAOYSA-N 1 0 195.262 1.253 20 10 ADCDRO CC[NH2+]Cc1ccc2c(c1)CCO2 37362289 167277288 /nfs/dbraw/zinc/27/72/88/167277288.db2.gz MPPSSXKENOOQEA-UHFFFAOYSA-N 1 0 177.247 1.731 20 10 ADCDRO CCOCC[NH2+]Cc1ccccc1O 36228740 167390209 /nfs/dbraw/zinc/39/02/09/167390209.db2.gz BJVLVSXJOGFQOZ-UHFFFAOYSA-N 1 0 195.262 1.518 20 10 ADCDRO C[NH2+]Cc1c(O)cccc1Cl 83551561 168015158 /nfs/dbraw/zinc/01/51/58/168015158.db2.gz GXBYHOSVSMASBL-UHFFFAOYSA-N 1 0 171.627 1.765 20 10 ADCDRO COCCC[NH2+]Cc1ccccc1O 20142266 168157037 /nfs/dbraw/zinc/15/70/37/168157037.db2.gz QRQOBIOJJZDQKE-UHFFFAOYSA-N 1 0 195.262 1.518 20 10 ADCDRO COCC[NH2+][C@H](C)c1ccccc1O 19881337 168167232 /nfs/dbraw/zinc/16/72/32/168167232.db2.gz UIUFBMKFBAGVRC-SECBINFHSA-N 1 0 195.262 1.689 20 10 ADCDRO COCC[NH2+]Cc1cccc(C)c1O 83342287 168167338 /nfs/dbraw/zinc/16/73/38/168167338.db2.gz HQYVLOFEVCLKNR-UHFFFAOYSA-N 1 0 195.262 1.437 20 10 ADCDRO COCC[NH2+]Cc1cc(C)ccc1O 70954595 168167977 /nfs/dbraw/zinc/16/79/77/168167977.db2.gz ZQJXNPAEQQFOMM-UHFFFAOYSA-N 1 0 195.262 1.437 20 10 ADCDRO COCC[NH2+][C@@H](C)c1ccccc1O 19881335 168168932 /nfs/dbraw/zinc/16/89/32/168168932.db2.gz UIUFBMKFBAGVRC-VIFPVBQESA-N 1 0 195.262 1.689 20 10 ADCDRO COC[C@@H](C)[NH2+]Cc1ccccc1O 19904495 168180226 /nfs/dbraw/zinc/18/02/26/168180226.db2.gz DSOJVROVEMOQBX-SECBINFHSA-N 1 0 195.262 1.517 20 10 ADCDRO COC[C@H](C)[NH2+]Cc1ccccc1O 19904497 168190015 /nfs/dbraw/zinc/19/00/15/168190015.db2.gz DSOJVROVEMOQBX-VIFPVBQESA-N 1 0 195.262 1.517 20 10 ADCDRO COc1ccc(C[NH2+]CCO)cc1C 35052720 168250743 /nfs/dbraw/zinc/25/07/43/168250743.db2.gz PKCMTWPFSFXSDD-UHFFFAOYSA-N 1 0 195.262 1.086 20 10 ADCDRO COc1ccc(N(C)C[C@H](C)[NH3+])cc1 20239521 168254276 /nfs/dbraw/zinc/25/42/76/168254276.db2.gz ZBRUQBJSMGSLRS-VIFPVBQESA-N 1 0 194.278 1.479 20 10 ADCDRO COc1ccc(N(C)CC[NH3+])cc1 20239321 168254415 /nfs/dbraw/zinc/25/44/15/168254415.db2.gz IXAKVYIULMPNEX-UHFFFAOYSA-N 1 0 180.251 1.090 20 10 ADCDRO COc1ccc(N(C)C[C@@H](C)[NH3+])cc1 20239518 168254558 /nfs/dbraw/zinc/25/45/58/168254558.db2.gz ZBRUQBJSMGSLRS-SECBINFHSA-N 1 0 194.278 1.479 20 10 ADCDRO COc1cccc(C[NH2+]C(C)C)c1O 19880577 168268671 /nfs/dbraw/zinc/26/86/71/168268671.db2.gz SJCPZLUKHLERCI-UHFFFAOYSA-N 1 0 195.262 1.899 20 10 ADCDRO C[C@@H](CO)[NH2+][C@@H](C)c1ccccc1O 35603371 168350833 /nfs/dbraw/zinc/35/08/33/168350833.db2.gz IWEZDBFEAYVQBD-IUCAKERBSA-N 1 0 195.262 1.424 20 10 ADCDRO C[C@@H](CO)[NH2+][C@H](C)c1ccccc1O 35603375 168352449 /nfs/dbraw/zinc/35/24/49/168352449.db2.gz IWEZDBFEAYVQBD-DTWKUNHWSA-N 1 0 195.262 1.424 20 10 ADCDRO C[C@@H]([NH3+])c1cc(F)ccc1O 36949604 168371012 /nfs/dbraw/zinc/37/10/12/168371012.db2.gz SSNRPTHWRFURQQ-RXMQYKEDSA-N 1 0 155.172 1.551 20 10 ADCDRO C[C@@H]([NH2+]CCN)c1ccccc1O 37712367 168382065 /nfs/dbraw/zinc/38/20/65/168382065.db2.gz KEDOKCHXSIAHSP-MRVPVSSYSA-N 1 0 180.251 1.002 20 10 ADCDRO C[C@@H]([NH2+]CCO)c1cc(F)ccc1O 87111350 168382208 /nfs/dbraw/zinc/38/22/08/168382208.db2.gz MWPYMHRJYAJCBA-SSDOTTSWSA-N 1 0 199.225 1.174 20 10 ADCDRO C[C@@H](O)CC[NH2+]Cc1ccccc1O 78781054 168389294 /nfs/dbraw/zinc/38/92/94/168389294.db2.gz JANBQEIRZVHPOI-SECBINFHSA-N 1 0 195.262 1.253 20 10 ADCDRO C[C@@H](O)C[N@H+](C)Cc1ccc(N)cc1 51816758 168392153 /nfs/dbraw/zinc/39/21/53/168392153.db2.gz ZSMKITHJOGQXFE-SECBINFHSA-N 1 0 194.278 1.081 20 10 ADCDRO Cc1ccc([C@@H](C)[NH2+]CCO)c(O)c1 20596883 168834732 /nfs/dbraw/zinc/83/47/32/168834732.db2.gz ILQMRKZMBSLQLW-SECBINFHSA-N 1 0 195.262 1.344 20 10 ADCDRO Cc1ccc([C@@H](C)[NH2+]CCN)c(O)c1 37712659 168835158 /nfs/dbraw/zinc/83/51/58/168835158.db2.gz HVCNMILYGWOTIC-SECBINFHSA-N 1 0 194.278 1.310 20 10 ADCDRO Nc1ccc(C[C@@H]2CCC[NH2+]C2)cc1 23508890 169291869 /nfs/dbraw/zinc/29/18/69/169291869.db2.gz MWJXJRZVBGXMCY-NSHDSACASA-N 1 0 190.290 1.811 20 10 ADCDRO Nc1ccc(C[C@H]2CCC[NH2+]C2)cc1 23508892 171042691 /nfs/dbraw/zinc/04/26/91/171042691.db2.gz MWJXJRZVBGXMCY-LLVKDONJSA-N 1 0 190.290 1.811 20 10 ADCDRO COc1ccc(O)c(C[NH2+]C(C)C)c1 20085553 171169001 /nfs/dbraw/zinc/16/90/01/171169001.db2.gz QVSYIFBZVANHSP-UHFFFAOYSA-N 1 0 195.262 1.899 20 10 ADCDRO COc1ccc(O)c([C@@H]([NH3+])CF)c1 238379248 344803872 /nfs/dbraw/zinc/80/38/72/344803872.db2.gz GGIAPYCQPMRRGN-QMMMGPOBSA-N 1 0 185.198 1.370 20 10 ADCDRO COc1cccc(O)c1[C@H]([NH3+])CF 238382649 344804260 /nfs/dbraw/zinc/80/42/60/344804260.db2.gz CDMPEHZDSDYQGG-ZCFIWIBFSA-N 1 0 185.198 1.370 20 10 ADCDRO COc1cccc(O)c1[C@@H]([NH3+])CF 238382283 344804281 /nfs/dbraw/zinc/80/42/81/344804281.db2.gz CDMPEHZDSDYQGG-LURJTMIESA-N 1 0 185.198 1.370 20 10 ADCDRO Cc1ccc([C@H]([NH3+])CF)c(O)c1 238488769 344808855 /nfs/dbraw/zinc/80/88/55/344808855.db2.gz CVUATIJAMUIYGO-MRVPVSSYSA-N 1 0 169.199 1.670 20 10 ADCDRO [NH3+][C@@H](CF)c1cc(F)ccc1O 238573106 344813827 /nfs/dbraw/zinc/81/38/27/344813827.db2.gz BDHAIDRCEDTQJH-ZETCQYMHSA-N 1 0 173.162 1.501 20 10 ADCDRO COc1ccc(O)c(C[NH2+]C2CC2)c1 20083165 229143097 /nfs/dbraw/zinc/14/30/97/229143097.db2.gz QCWQGRSHTXQMED-UHFFFAOYSA-N 1 0 193.246 1.653 20 10 ADCDRO CN(C)c1ccc([C@H]([NH3+])CF)cc1 107128882 325618632 /nfs/dbraw/zinc/61/86/32/325618632.db2.gz XYLDCWMOVHAOEM-SNVBAGLBSA-N 1 0 182.242 1.722 20 10 ADCDRO C[N@@H+]1CCc2cccc(O)c2C1 14724198 343040238 /nfs/dbraw/zinc/04/02/38/343040238.db2.gz SVLXGEARAXXBSX-UHFFFAOYSA-N 1 0 163.220 1.380 20 10 ADCDRO CCC[NH2+]Cc1cccc(OC)c1O 19480328 343056030 /nfs/dbraw/zinc/05/60/30/343056030.db2.gz YILIUDVVJAYZRP-UHFFFAOYSA-N 1 0 195.262 1.900 20 10 ADCDRO CN(C)c1ccc(OCC[NH3+])cc1 19726700 343058936 /nfs/dbraw/zinc/05/89/36/343058936.db2.gz ISSAJAJNTAWZFZ-UHFFFAOYSA-N 1 0 180.251 1.090 20 10 ADCDRO CCC[NH2+]Cc1cc(OC)ccc1O 20084361 343067257 /nfs/dbraw/zinc/06/72/57/343067257.db2.gz BUMCNTZREMNLCL-UHFFFAOYSA-N 1 0 195.262 1.900 20 10 ADCDRO CC[C@H](CO)[NH2+]Cc1ccccc1O 20194715 343068472 /nfs/dbraw/zinc/06/84/72/343068472.db2.gz RDRXZFLGETYROV-SNVBAGLBSA-N 1 0 195.262 1.253 20 10 ADCDRO CC[C@@H](CO)[NH2+]Cc1ccccc1O 20194712 343068607 /nfs/dbraw/zinc/06/86/07/343068607.db2.gz RDRXZFLGETYROV-JTQLQIEISA-N 1 0 195.262 1.253 20 10 ADCDRO C[NH+](C)CCCNc1ccc(N)cc1 20384001 343072974 /nfs/dbraw/zinc/07/29/74/343072974.db2.gz TXJWJIVALZBFAV-UHFFFAOYSA-N 1 0 193.294 1.632 20 10 ADCDRO C[C@H](O)C[NH2+][C@H](C)c1ccccc1O 35602021 343133700 /nfs/dbraw/zinc/13/37/00/343133700.db2.gz LOTUGSRMSBIYDI-DTWKUNHWSA-N 1 0 195.262 1.424 20 10 ADCDRO C[C@H](O)C[NH2+][C@@H](C)c1ccccc1O 35602019 343133824 /nfs/dbraw/zinc/13/38/24/343133824.db2.gz LOTUGSRMSBIYDI-IUCAKERBSA-N 1 0 195.262 1.424 20 10 ADCDRO C[C@H]([NH2+]C[C@@H](C)O)c1ccccc1O 35602020 343133850 /nfs/dbraw/zinc/13/38/50/343133850.db2.gz LOTUGSRMSBIYDI-BDAKNGLRSA-N 1 0 195.262 1.424 20 10 ADCDRO C[C@H](CO)[NH2+][C@H](C)c1ccccc1O 35603377 343134002 /nfs/dbraw/zinc/13/40/02/343134002.db2.gz IWEZDBFEAYVQBD-RKDXNWHRSA-N 1 0 195.262 1.424 20 10 ADCDRO C[C@H]([NH2+][C@H](C)CO)c1ccccc1O 35603373 343134321 /nfs/dbraw/zinc/13/43/21/343134321.db2.gz IWEZDBFEAYVQBD-BDAKNGLRSA-N 1 0 195.262 1.424 20 10 ADCDRO Cc1ccc(O)c(C[NH2+]C2CC2)c1 70954450 343543867 /nfs/dbraw/zinc/54/38/67/343543867.db2.gz BJASEIBJWGLGPX-UHFFFAOYSA-N 1 0 177.247 1.953 20 10 ADCDRO Cc1ccc(O)c(C[NH2+]C[C@@H](C)O)c1 70955158 343544339 /nfs/dbraw/zinc/54/43/39/343544339.db2.gz UBJYEYNUAUOILP-SECBINFHSA-N 1 0 195.262 1.171 20 10 ADCDRO Cc1ccc(O)c(C[NH2+]C[C@H](C)O)c1 70955161 343544384 /nfs/dbraw/zinc/54/43/84/343544384.db2.gz UBJYEYNUAUOILP-VIFPVBQESA-N 1 0 195.262 1.171 20 10 ADCDRO Cc1ccc(O)c(C[NH2+]CCCO)c1 70955041 343544393 /nfs/dbraw/zinc/54/43/93/343544393.db2.gz OVHCDQKAMVLPGR-UHFFFAOYSA-N 1 0 195.262 1.173 20 10 ADCDRO Cc1ccc(O)c(C[NH2+][C@@H](C)CO)c1 70955166 343544424 /nfs/dbraw/zinc/54/44/24/343544424.db2.gz FJFMPXVTHQJHFR-VIFPVBQESA-N 1 0 195.262 1.171 20 10 ADCDRO Cc1ccc(O)c(C[NH2+][C@H](C)CO)c1 70955170 343544529 /nfs/dbraw/zinc/54/45/29/343544529.db2.gz FJFMPXVTHQJHFR-SECBINFHSA-N 1 0 195.262 1.171 20 10 ADCDRO CC[C@@H]([NH3+])c1cc(F)ccc1O 71464707 343552602 /nfs/dbraw/zinc/55/26/02/343552602.db2.gz JVIRFYQQOSINHU-MRVPVSSYSA-N 1 0 169.199 1.941 20 10 ADCDRO C[C@H](O)CC[NH2+]Cc1ccccc1O 78781051 343585304 /nfs/dbraw/zinc/58/53/04/343585304.db2.gz JANBQEIRZVHPOI-VIFPVBQESA-N 1 0 195.262 1.253 20 10 ADCDRO C[C@H]([NH2+]CCO)c1cc(F)ccc1O 87111349 343657803 /nfs/dbraw/zinc/65/78/03/343657803.db2.gz MWPYMHRJYAJCBA-ZETCQYMHSA-N 1 0 199.225 1.174 20 10 ADCDRO [NH3+][C@H](CF)c1ccccc1O 107117873 343740564 /nfs/dbraw/zinc/74/05/64/343740564.db2.gz QSGAECCCTPMXJM-SSDOTTSWSA-N 1 0 155.172 1.362 20 10 ADCDRO [NH3+][C@@H](CF)c1ccccc1O 107117876 343741147 /nfs/dbraw/zinc/74/11/47/343741147.db2.gz QSGAECCCTPMXJM-ZETCQYMHSA-N 1 0 155.172 1.362 20 10 ADCDRO CC(=O)C(=O)C[C@H]1CCCCC[NH2+]1 164513653 344246035 /nfs/dbraw/zinc/24/60/35/344246035.db2.gz OHYNFJKGVPPCLI-SECBINFHSA-N 1 0 183.251 1.067 20 10 ADCDRO O=C1CCC[C@H]([C@@H]2CCCC[NH2+]2)C1=O 164514477 344246095 /nfs/dbraw/zinc/24/60/95/344246095.db2.gz XQMBVPYSCQYCRP-BDAKNGLRSA-N 1 0 195.262 1.067 20 10 ADCDRO O=C1CCC[C@H]([C@H]2CCCC[NH2+]2)C1=O 164514602 344246130 /nfs/dbraw/zinc/24/61/30/344246130.db2.gz XQMBVPYSCQYCRP-RKDXNWHRSA-N 1 0 195.262 1.067 20 10 ADCDRO O=C1CCC[C@@H]([C@@H]2CCCC[NH2+]2)C1=O 164514267 344246332 /nfs/dbraw/zinc/24/63/32/344246332.db2.gz XQMBVPYSCQYCRP-IUCAKERBSA-N 1 0 195.262 1.067 20 10 ADCDRO CC(=O)C(=O)C[C@@H]1CCCCC[NH2+]1 164513534 344246374 /nfs/dbraw/zinc/24/63/74/344246374.db2.gz OHYNFJKGVPPCLI-VIFPVBQESA-N 1 0 183.251 1.067 20 10 ADCDRO O=C1CCC[C@@H]([C@H]2CCCC[NH2+]2)C1=O 164514363 344246419 /nfs/dbraw/zinc/24/64/19/344246419.db2.gz XQMBVPYSCQYCRP-DTWKUNHWSA-N 1 0 195.262 1.067 20 10 ADCDRO COc1ccc(O)c([C@H]([NH3+])CF)c1 238379842 344803834 /nfs/dbraw/zinc/80/38/34/344803834.db2.gz GGIAPYCQPMRRGN-MRVPVSSYSA-N 1 0 185.198 1.370 20 10 ADCDRO Cc1ccc(O)c([C@@H]([NH3+])CF)c1 238457512 344807464 /nfs/dbraw/zinc/80/74/64/344807464.db2.gz FCSMJQHYFWKVJE-QMMMGPOBSA-N 1 0 169.199 1.670 20 10 ADCDRO Cc1ccc(O)c([C@H]([NH3+])CF)c1 238457990 344807568 /nfs/dbraw/zinc/80/75/68/344807568.db2.gz FCSMJQHYFWKVJE-MRVPVSSYSA-N 1 0 169.199 1.670 20 10 ADCDRO Cc1ccc([C@@H]([NH3+])CF)c(O)c1 238478585 344808273 /nfs/dbraw/zinc/80/82/73/344808273.db2.gz CVUATIJAMUIYGO-QMMMGPOBSA-N 1 0 169.199 1.670 20 10 ADCDRO [NH3+][C@@H](CF)c1ccc(O)cc1O 238574563 344813930 /nfs/dbraw/zinc/81/39/30/344813930.db2.gz ASBJLAUHPDYDBM-ZETCQYMHSA-N 1 0 171.171 1.067 20 10 ADCDRO [NH3+][C@@H](CF)c1cc(O)ccc1O 238573389 344813833 /nfs/dbraw/zinc/81/38/33/344813833.db2.gz KIUSDNJTSLMCDY-ZETCQYMHSA-N 1 0 171.171 1.067 20 10 ADCDRO c1cc2c(cc1C[NH2+]C1CC1)CCO2 1503014 351286595 /nfs/dbraw/zinc/28/65/95/351286595.db2.gz HOWNSANSXYXWPR-UHFFFAOYSA-N 1 0 189.258 1.874 20 10 ADCDRO CCOc1cccc(C[NH2+]C)c1O 22149248 351412128 /nfs/dbraw/zinc/41/21/28/351412128.db2.gz KQUHVXLBDZFAKA-UHFFFAOYSA-N 1 0 181.235 1.510 20 10 ADCDRO CC(C)(O)C[NH2+]Cc1ccccc1O 82687384 351641569 /nfs/dbraw/zinc/64/15/69/351641569.db2.gz MDRADCDTFLXMDF-UHFFFAOYSA-N 1 0 195.262 1.253 20 10 ADCDRO CN(C)c1ccc([C@@H]([NH3+])CF)cc1 107128885 351718174 /nfs/dbraw/zinc/71/81/74/351718174.db2.gz XYLDCWMOVHAOEM-JTQLQIEISA-N 1 0 182.242 1.722 20 10 ADCDRO COc1ccc([C@H]([NH3+])CF)c(O)c1 238349147 371727628 /nfs/dbraw/zinc/72/76/28/371727628.db2.gz GXLUOSVCDFTKMN-MRVPVSSYSA-N 1 0 185.198 1.370 20 10 ADCDRO Cc1cccc(C[N@H+](C)CCO)c1O 132473595 573298472 /nfs/dbraw/zinc/29/84/72/573298472.db2.gz PCGOWBPNKAPMIF-UHFFFAOYSA-N 1 0 195.262 1.125 20 10 ADCDRO Cc1cc(C)c([C@@H]([NH3+])CF)c(O)c1 238546395 573861766 /nfs/dbraw/zinc/86/17/66/573861766.db2.gz WHSBPOXJCFKRER-QMMMGPOBSA-N 1 0 183.226 1.978 20 10 ADCDRO Oc1ccccc1C[NH2+][C@@H]1CC[C@H]1O 306516333 629705140 /nfs/dbraw/zinc/70/51/40/629705140.db2.gz XSSBOJVXYSBVHV-MWLCHTKSSA-N 1 0 193.246 1.005 20 10 ADCDRO Oc1cccc2c1[C@@H]([NH2+]CCF)CC2 307342378 629761520 /nfs/dbraw/zinc/76/15/20/629761520.db2.gz HNMXHRGFYHADHI-VIFPVBQESA-N 1 0 195.237 1.939 20 10 ADCDRO Oc1cccc2c1[C@H]([NH2+]CCF)CC2 307342377 629763007 /nfs/dbraw/zinc/76/30/07/629763007.db2.gz HNMXHRGFYHADHI-SECBINFHSA-N 1 0 195.237 1.939 20 10 ADCDRO Cc1cccc(C[NH2+]CCF)c1O 308192326 629843311 /nfs/dbraw/zinc/84/33/11/629843311.db2.gz OPOINLZWUACMFW-UHFFFAOYSA-N 1 0 183.226 1.760 20 10 ADCDRO C[C@@H](O)C[N@H+](C)Cc1ccccc1O 328590468 630020466 /nfs/dbraw/zinc/02/04/66/630020466.db2.gz DMIUIVSQDDHVFZ-SECBINFHSA-N 1 0 195.262 1.205 20 10 ADCDRO C[C@H](O)C[N@H+](C)Cc1ccccc1O 328590469 630021222 /nfs/dbraw/zinc/02/12/22/630021222.db2.gz DMIUIVSQDDHVFZ-VIFPVBQESA-N 1 0 195.262 1.205 20 10 ADCDRO CCc1ccc(O)c([C@@H](C)[NH3+])c1 82851559 630047268 /nfs/dbraw/zinc/04/72/68/630047268.db2.gz GEFIPFRGDZLSOX-SSDOTTSWSA-N 1 0 165.236 1.974 20 10 ADCDRO CCc1ccc(O)c([C@H](C)[NH3+])c1 82851560 630047974 /nfs/dbraw/zinc/04/79/74/630047974.db2.gz GEFIPFRGDZLSOX-ZETCQYMHSA-N 1 0 165.236 1.974 20 10 ADCDRO OCCCC[NH2+]Cc1ccccc1O 162952854 630052840 /nfs/dbraw/zinc/05/28/40/630052840.db2.gz FLTJGBCSYBSEAT-UHFFFAOYSA-N 1 0 195.262 1.254 20 10 ADCDRO CO[C@H](C)C[NH2+]Cc1ccccc1O 162955548 630053092 /nfs/dbraw/zinc/05/30/92/630053092.db2.gz IVMHTPJYIHTWGZ-SECBINFHSA-N 1 0 195.262 1.517 20 10 ADCDRO CO[C@@H](C)C[NH2+]Cc1ccccc1O 162955430 630054042 /nfs/dbraw/zinc/05/40/42/630054042.db2.gz IVMHTPJYIHTWGZ-VIFPVBQESA-N 1 0 195.262 1.517 20 10 ADCDRO C[N@H+](Cc1ccccc1O)C1CC1 306695742 630129457 /nfs/dbraw/zinc/12/94/57/630129457.db2.gz VLZNIRRGSBCABB-UHFFFAOYSA-N 1 0 177.247 1.986 20 10 ADCDRO Oc1ccccc1C[NH2+]CCCF 157489788 630199231 /nfs/dbraw/zinc/19/92/31/630199231.db2.gz PIFGULJVDVYCFE-UHFFFAOYSA-N 1 0 183.226 1.841 20 10 ADCDRO COc1ccc([C@@H]([NH3+])CF)c(O)c1 238402069 630397880 /nfs/dbraw/zinc/39/78/80/630397880.db2.gz GXLUOSVCDFTKMN-QMMMGPOBSA-N 1 0 185.198 1.370 20 10 ADCDRO Oc1ccccc1C[NH2+]CCF 162954242 630753491 /nfs/dbraw/zinc/75/34/91/630753491.db2.gz VUJKZIUGNDNLAN-UHFFFAOYSA-N 1 0 169.199 1.451 20 10 ADCDRO Cc1ccc(C[NH2+]C[C@@H](C)O)c(O)c1 83342293 630834174 /nfs/dbraw/zinc/83/41/74/630834174.db2.gz CDXBAPOCKDGGCP-SECBINFHSA-N 1 0 195.262 1.171 20 10 ADCDRO Cc1ccc(C[NH2+]C[C@H](C)O)c(O)c1 83342294 630834521 /nfs/dbraw/zinc/83/45/21/630834521.db2.gz CDXBAPOCKDGGCP-VIFPVBQESA-N 1 0 195.262 1.171 20 10 ADCDRO Cc1ccc(C[NH2+]CCCO)c(O)c1 83342298 630835922 /nfs/dbraw/zinc/83/59/22/630835922.db2.gz QYYZRGMQIJOWRV-UHFFFAOYSA-N 1 0 195.262 1.173 20 10 ADCDRO COCC[NH2+]Cc1ccc(C)cc1O 83342288 630837016 /nfs/dbraw/zinc/83/70/16/630837016.db2.gz QQXISIQSJMXKJY-UHFFFAOYSA-N 1 0 195.262 1.437 20 10 ADCDRO OCCC[NH2+]Cc1cc(F)ccc1O 83343151 630847336 /nfs/dbraw/zinc/84/73/36/630847336.db2.gz XLVNHGDFQQWGER-UHFFFAOYSA-N 1 0 199.225 1.003 20 10 ADCDRO CC(C)[NH2+]CCc1ccc(N)cc1 40407413 631153335 /nfs/dbraw/zinc/15/33/35/631153335.db2.gz OUDUQZMQPFWQLQ-UHFFFAOYSA-N 1 0 178.279 1.809 20 10 ADCDRO [NH3+][C@@H](c1cc(F)ccc1O)C1CC1 95663326 631162017 /nfs/dbraw/zinc/16/20/17/631162017.db2.gz SOBCBHPUIIDULZ-SNVBAGLBSA-N 1 0 181.210 1.941 20 10 ADCDRO C[C@H](CCO)[NH2+]Cc1ccccc1O 96811503 631165353 /nfs/dbraw/zinc/16/53/53/631165353.db2.gz QEDAEHKMYVZKNA-SECBINFHSA-N 1 0 195.262 1.253 20 10 ADCDRO C[C@@H](CCO)[NH2+]Cc1ccccc1O 96811502 631165748 /nfs/dbraw/zinc/16/57/48/631165748.db2.gz QEDAEHKMYVZKNA-VIFPVBQESA-N 1 0 195.262 1.253 20 10 ADCDRO COc1ccc(CNCC[NH3+])cc1C 37712990 1224166948 /nfs/dbraw/zinc/16/69/48/1224166948.db2.gz VEXNTBPPLRYDPX-UHFFFAOYSA-N 1 0 194.278 1.052 20 10 ADCDRO Cc1cccc(O)c1C[NH2+][C@@H](C)CO 877071165 1224361372 /nfs/dbraw/zinc/36/13/72/1224361372.db2.gz FUTWQPJVWMNIQF-VIFPVBQESA-N 1 0 195.262 1.171 20 10 ADCDRO Cc1ccc(C[NH2+][C@@H](C)CO)c(O)c1 877071489 1224361386 /nfs/dbraw/zinc/36/13/86/1224361386.db2.gz PGYOXSFSAQFPFE-VIFPVBQESA-N 1 0 195.262 1.171 20 10 ADCDRO