smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC[C@@H](C(N)=O)[N@H+]1CCC[C@@H](C)C1 216197026 535451392 /nfs/dbraw/zinc/45/13/92/535451392.db2.gz PRVYMNOPRPEECO-BDAKNGLRSA-N 1 1 184.283 0.982 20 0 ACADMO CC[C@@H](O)C[N@H+]1CCC[C@](C)(O)C1 252727802 535812860 /nfs/dbraw/zinc/81/28/60/535812860.db2.gz PXOZPHWCWGOVQC-ZJUUUORDSA-N 1 1 187.283 0.604 20 0 ACADMO CC(C)C[NH2+]CC(F)(F)CO 17618514 537777070 /nfs/dbraw/zinc/77/70/70/537777070.db2.gz ULRLWHBGXMDHSU-UHFFFAOYSA-N 1 1 167.199 0.860 20 0 ACADMO OCC[N@H+]1CCC[C@H]1C1CC1 17977683 537778149 /nfs/dbraw/zinc/77/81/49/537778149.db2.gz NCICMWZAXHFTET-VIFPVBQESA-N 1 1 155.241 0.853 20 0 ACADMO COC(C)(C)C[N@@H+](C)CCO 17666325 537778772 /nfs/dbraw/zinc/77/87/72/537778772.db2.gz JFLABFCHVDFDQJ-UHFFFAOYSA-N 1 1 161.245 0.336 20 0 ACADMO OCC[N@H+]1CCC[C@@H]1C1CC1 17977682 537779423 /nfs/dbraw/zinc/77/94/23/537779423.db2.gz 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186.255 0.273 20 0 ACADMO CC[C@H](C)[N@H+](CC(=O)[O-])C[C@H](C)[NH3+] 1604961596 1170791605 /nfs/dbraw/zinc/79/16/05/1170791605.db2.gz WHOWQMCMRRQUMZ-YUMQZZPRSA-N 1 1 188.271 0.519 20 0 ACADMO CC[C@@H](C)[N@H+](CC(=O)[O-])C[C@H](C)[NH3+] 1604961593 1170791702 /nfs/dbraw/zinc/79/17/02/1170791702.db2.gz WHOWQMCMRRQUMZ-JGVFFNPUSA-N 1 1 188.271 0.519 20 0 ACADMO CC[C@@H](C)[N@H+](CC(=O)[O-])C[C@@H](C)[NH3+] 1604961584 1170792781 /nfs/dbraw/zinc/79/27/81/1170792781.db2.gz WHOWQMCMRRQUMZ-HTQZYQBOSA-N 1 1 188.271 0.519 20 0 ACADMO CC[C@H](C)[N@H+](CC(=O)[O-])C[C@@H](C)[NH3+] 1604961595 1170792936 /nfs/dbraw/zinc/79/29/36/1170792936.db2.gz WHOWQMCMRRQUMZ-SFYZADRCSA-N 1 1 188.271 0.519 20 0 ACADMO O=C([O-])C[N@H+]1CCC[C@@]2(CC[NH2+]C2)C1 1608748855 1170801769 /nfs/dbraw/zinc/80/17/69/1170801769.db2.gz XIUKBKDBNBZNLO-JTQLQIEISA-N 1 1 198.266 0.147 20 0 ACADMO C[C@@H]1C[N@H+](CCCC(=O)[O-])C[C@H]1[NH3+] 1607437200 1170797469 /nfs/dbraw/zinc/79/74/69/1170797469.db2.gz ILGBVFAPAPLEGX-HTQZYQBOSA-N 1 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878677648 583413680 /nfs/dbraw/zinc/41/36/80/583413680.db2.gz KSLIGECCHQVZLN-LWTINBJPSA-N 1 1 194.278 0.939 20 0 ACADMO C=C/C=C\CC[N@H+]1CC(=O)N[C@@H](C)C1 878677648 583413682 /nfs/dbraw/zinc/41/36/82/583413682.db2.gz KSLIGECCHQVZLN-LWTINBJPSA-N 1 1 194.278 0.939 20 0 ACADMO C[C@H]1C[N@@H+](CCCC2CC2)CC(=O)N1 878678706 583413697 /nfs/dbraw/zinc/41/36/97/583413697.db2.gz YNTNIEYXDVFZMV-VIFPVBQESA-N 1 1 196.294 0.997 20 0 ACADMO C=C/C=C/CC[N@@H+]1CC(=O)N[C@H](C)C1 878677649 583413746 /nfs/dbraw/zinc/41/37/46/583413746.db2.gz KSLIGECCHQVZLN-ORAHPGNNSA-N 1 1 194.278 0.939 20 0 ACADMO C=C/C=C/CC[N@H+]1CC(=O)N[C@H](C)C1 878677649 583413748 /nfs/dbraw/zinc/41/37/48/583413748.db2.gz KSLIGECCHQVZLN-ORAHPGNNSA-N 1 1 194.278 0.939 20 0 ACADMO COC(=O)N1CC[N@@H+](C)C(C)(C)C1 127381226 583415906 /nfs/dbraw/zinc/41/59/06/583415906.db2.gz XYAWAKCZRXRFLL-UHFFFAOYSA-N 1 1 186.255 0.779 20 0 ACADMO COC(=O)N(C)C[C@@H]1CCC[N@H+]1C 127553105 583416841 /nfs/dbraw/zinc/41/68/41/583416841.db2.gz QCADJFUYFYPSEE-QMMMGPOBSA-N 1 1 186.255 0.779 20 0 ACADMO CC[C@H](O)C[N@@H+](C)Cc1c[nH]nc1C 879185120 583416908 /nfs/dbraw/zinc/41/69/08/583416908.db2.gz FJCHIROCKKCIGW-JTQLQIEISA-N 1 1 197.282 0.921 20 0 ACADMO COC(=O)N(C)C[C@H]1CCC[N@H+]1C 127552890 583417369 /nfs/dbraw/zinc/41/73/69/583417369.db2.gz QCADJFUYFYPSEE-MRVPVSSYSA-N 1 1 186.255 0.779 20 0 ACADMO C[C@@H](C(N)=O)[N@H+]1C[C@H]2CC=CC[C@H]2C1 879527942 583419696 /nfs/dbraw/zinc/41/96/96/583419696.db2.gz FOIGEMJCWYSDLY-LPEHRKFASA-N 1 1 194.278 0.758 20 0 ACADMO C[C@H](C(N)=O)[N@H+]1C[C@H]2CC=CC[C@H]2C1 879527941 583420008 /nfs/dbraw/zinc/42/00/08/583420008.db2.gz FOIGEMJCWYSDLY-BBBLOLIVSA-N 1 1 194.278 0.758 20 0 ACADMO OCC[N@H+]1C[C@H]2CC=CC[C@H]2C1 879529162 583420203 /nfs/dbraw/zinc/42/02/03/583420203.db2.gz JLVUOJHBXCTMMB-AOOOYVTPSA-N 1 1 167.252 0.877 20 0 ACADMO CNC(=O)C[N@H+]1C[C@H]2CC=CC[C@H]2C1 879528744 583420741 /nfs/dbraw/zinc/42/07/41/583420741.db2.gz LQGVBFMBACSNRK-AOOOYVTPSA-N 1 1 194.278 0.630 20 0 ACADMO OC[C@@H]1CCCC[N@H+]1Cc1cnc[nH]1 127940410 583421388 /nfs/dbraw/zinc/42/13/88/583421388.db2.gz WIASPYDTNOJCGX-JTQLQIEISA-N 1 1 195.266 0.757 20 0 ACADMO OC[C@H]1CCCC[N@H+]1Cc1cnc[nH]1 127940188 583422320 /nfs/dbraw/zinc/42/23/20/583422320.db2.gz WIASPYDTNOJCGX-SNVBAGLBSA-N 1 1 195.266 0.757 20 0 ACADMO OCC1(CO)CC[NH+](CCF)CC1 879970461 583424917 /nfs/dbraw/zinc/42/49/17/583424917.db2.gz RTZLBAXRSGYRLF-UHFFFAOYSA-N 1 1 191.246 0.023 20 0 ACADMO C=C=CCNC(=O)C[N@H+](C)C1CCC1 880083757 583425898 /nfs/dbraw/zinc/42/58/98/583425898.db2.gz URIUYNOBEJSGPZ-UHFFFAOYSA-N 1 1 194.278 0.928 20 0 ACADMO CNC(=O)C[N@H+]1CCC[C@H](CF)C1 880236381 583427006 /nfs/dbraw/zinc/42/70/06/583427006.db2.gz YPHGAGOCRWREQT-MRVPVSSYSA-N 1 1 188.246 0.414 20 0 ACADMO CNC(=O)C[N@H+]1CCC[C@@H](CF)C1 880236391 583427291 /nfs/dbraw/zinc/42/72/91/583427291.db2.gz YPHGAGOCRWREQT-QMMMGPOBSA-N 1 1 188.246 0.414 20 0 ACADMO FC[C@H]1CC[N@H+](Cc2cnon2)C1 880300207 583427941 /nfs/dbraw/zinc/42/79/41/583427941.db2.gz PFNUPRPPVOJJQH-SSDOTTSWSA-N 1 1 185.202 0.861 20 0 ACADMO FC[C@H]1CC[N@@H+](Cc2cnon2)C1 880300207 583427942 /nfs/dbraw/zinc/42/79/42/583427942.db2.gz PFNUPRPPVOJJQH-SSDOTTSWSA-N 1 1 185.202 0.861 20 0 ACADMO FC[C@@H]1CCN(Cc2c[nH]nn2)C1 880299953 583427951 /nfs/dbraw/zinc/42/79/51/583427951.db2.gz MXQSFESAGGXXJY-ZETCQYMHSA-N 1 1 184.218 0.596 20 0 ACADMO FC[C@@H]1CC[N@H+](Cc2cnon2)C1 880300208 583428156 /nfs/dbraw/zinc/42/81/56/583428156.db2.gz PFNUPRPPVOJJQH-ZETCQYMHSA-N 1 1 185.202 0.861 20 0 ACADMO FC[C@@H]1CC[N@@H+](Cc2cnon2)C1 880300208 583428158 /nfs/dbraw/zinc/42/81/58/583428158.db2.gz PFNUPRPPVOJJQH-ZETCQYMHSA-N 1 1 185.202 0.861 20 0 ACADMO Cn1ncnc1C[N@@H+]1CC[C@H](CF)C1 880293308 583428189 /nfs/dbraw/zinc/42/81/89/583428189.db2.gz HEEDBDPWGXHQCV-MRVPVSSYSA-N 1 1 198.245 0.607 20 0 ACADMO Cn1ncnc1C[N@H+]1CC[C@H](CF)C1 880293308 583428191 /nfs/dbraw/zinc/42/81/91/583428191.db2.gz HEEDBDPWGXHQCV-MRVPVSSYSA-N 1 1 198.245 0.607 20 0 ACADMO FC1CCN(Cc2c[nH]nn2)CC1 880239783 583428225 /nfs/dbraw/zinc/42/82/25/583428225.db2.gz QLAUFAZQCKGRKM-UHFFFAOYSA-N 1 1 184.218 0.739 20 0 ACADMO Cn1ncnc1C[N@@H+]1CC[C@@H](CF)C1 880293309 583428291 /nfs/dbraw/zinc/42/82/91/583428291.db2.gz HEEDBDPWGXHQCV-QMMMGPOBSA-N 1 1 198.245 0.607 20 0 ACADMO Cn1ncnc1C[N@H+]1CC[C@@H](CF)C1 880293309 583428293 /nfs/dbraw/zinc/42/82/93/583428293.db2.gz HEEDBDPWGXHQCV-QMMMGPOBSA-N 1 1 198.245 0.607 20 0 ACADMO FC[C@H]1CCN(Cc2c[nH]nn2)C1 880299952 583428350 /nfs/dbraw/zinc/42/83/50/583428350.db2.gz MXQSFESAGGXXJY-SSDOTTSWSA-N 1 1 184.218 0.596 20 0 ACADMO C[S@](=O)CC[N@H+]1CC[C@H](CF)C1 880298589 583428885 /nfs/dbraw/zinc/42/88/85/583428885.db2.gz FQVBJWRBDMDVCN-PELKAZGASA-N 1 1 193.287 0.656 20 0 ACADMO CNC(=O)CC[N@H+]1CC[C@@H](CF)C1 880295543 583428976 /nfs/dbraw/zinc/42/89/76/583428976.db2.gz MKVGXYRAWPTFHK-QMMMGPOBSA-N 1 1 188.246 0.414 20 0 ACADMO C[S@@](=O)CC[N@H+]1CC[C@@H](CF)C1 880298591 583429006 /nfs/dbraw/zinc/42/90/06/583429006.db2.gz FQVBJWRBDMDVCN-QPUJVOFHSA-N 1 1 193.287 0.656 20 0 ACADMO O=C1OCC[C@@H]1[N@@H+]1CC[C@@H](CF)C1 880294832 583429114 /nfs/dbraw/zinc/42/91/14/583429114.db2.gz ZVWUTCBIIRQVMI-YUMQZZPRSA-N 1 1 187.214 0.593 20 0 ACADMO O=C1OCC[C@@H]1[N@H+]1CC[C@@H](CF)C1 880294832 583429115 /nfs/dbraw/zinc/42/91/15/583429115.db2.gz ZVWUTCBIIRQVMI-YUMQZZPRSA-N 1 1 187.214 0.593 20 0 ACADMO FC[C@@H]1CC[N@@H+](CC2OCCO2)C1 880298712 583429117 /nfs/dbraw/zinc/42/91/17/583429117.db2.gz IRPAAVPVYHKJRM-QMMMGPOBSA-N 1 1 189.230 0.651 20 0 ACADMO CN(C)C(=O)C[N@H+]1CC[C@H](CF)C1 880291125 583429142 /nfs/dbraw/zinc/42/91/42/583429142.db2.gz JEBUVAQLVNEMJL-MRVPVSSYSA-N 1 1 188.246 0.366 20 0 ACADMO C[S@@](=O)CC[N@H+]1CC[C@H](CF)C1 880298590 583429151 /nfs/dbraw/zinc/42/91/51/583429151.db2.gz FQVBJWRBDMDVCN-PRHODGIISA-N 1 1 193.287 0.656 20 0 ACADMO CNC(=O)C[N@H+]1CC[C@@H](CF)C1 880292848 583429166 /nfs/dbraw/zinc/42/91/66/583429166.db2.gz XENHGEDXZLDVDZ-ZETCQYMHSA-N 1 1 174.219 0.024 20 0 ACADMO CCNC(=O)C[N@H+]1CC[C@H](CF)C1 880290668 583429181 /nfs/dbraw/zinc/42/91/81/583429181.db2.gz AQXRVKSEOUACSB-MRVPVSSYSA-N 1 1 188.246 0.414 20 0 ACADMO COCC[N@H+]1CC[C@@H](CF)C1 880291883 583429186 /nfs/dbraw/zinc/42/91/86/583429186.db2.gz RKKFELOSROAPBA-QMMMGPOBSA-N 1 1 161.220 0.924 20 0 ACADMO Cn1cc(C[N@@H+]2CC[C@@H](CF)C2)nn1 880297788 583429199 /nfs/dbraw/zinc/42/91/99/583429199.db2.gz UBKWDXPJCSNTRJ-QMMMGPOBSA-N 1 1 198.245 0.607 20 0 ACADMO Cn1cc(C[N@H+]2CC[C@@H](CF)C2)nn1 880297788 583429201 /nfs/dbraw/zinc/42/92/01/583429201.db2.gz UBKWDXPJCSNTRJ-QMMMGPOBSA-N 1 1 198.245 0.607 20 0 ACADMO FC[C@H]1CC[N@@H+](CC2OCCO2)C1 880298711 583429217 /nfs/dbraw/zinc/42/92/17/583429217.db2.gz IRPAAVPVYHKJRM-MRVPVSSYSA-N 1 1 189.230 0.651 20 0 ACADMO FC[C@H]1CC[N@@H+](CCn2cncn2)C1 880294343 583429308 /nfs/dbraw/zinc/42/93/08/583429308.db2.gz UCQIGMDADPNKQP-SECBINFHSA-N 1 1 198.245 0.570 20 0 ACADMO CNC(=O)C[N@H+]1CC[C@H](CF)C1 880292847 583429337 /nfs/dbraw/zinc/42/93/37/583429337.db2.gz XENHGEDXZLDVDZ-SSDOTTSWSA-N 1 1 174.219 0.024 20 0 ACADMO CNC(=O)CC[N@H+]1CC[C@H](CF)C1 880295541 583429354 /nfs/dbraw/zinc/42/93/54/583429354.db2.gz MKVGXYRAWPTFHK-MRVPVSSYSA-N 1 1 188.246 0.414 20 0 ACADMO Cn1cnnc1C[N@@H+]1CC[C@H](CF)C1 880298164 583429417 /nfs/dbraw/zinc/42/94/17/583429417.db2.gz YRKTYIJBHMIIFJ-MRVPVSSYSA-N 1 1 198.245 0.607 20 0 ACADMO Cn1cnnc1C[N@H+]1CC[C@H](CF)C1 880298164 583429418 /nfs/dbraw/zinc/42/94/18/583429418.db2.gz YRKTYIJBHMIIFJ-MRVPVSSYSA-N 1 1 198.245 0.607 20 0 ACADMO FC[C@@H]1CC[N@@H+](CCn2cncn2)C1 880294344 583429480 /nfs/dbraw/zinc/42/94/80/583429480.db2.gz UCQIGMDADPNKQP-VIFPVBQESA-N 1 1 198.245 0.570 20 0 ACADMO O=C1OCC[C@@H]1[N@@H+]1CC[C@H](CF)C1 880294829 583429517 /nfs/dbraw/zinc/42/95/17/583429517.db2.gz ZVWUTCBIIRQVMI-SFYZADRCSA-N 1 1 187.214 0.593 20 0 ACADMO O=C1OCC[C@@H]1[N@H+]1CC[C@H](CF)C1 880294829 583429520 /nfs/dbraw/zinc/42/95/20/583429520.db2.gz ZVWUTCBIIRQVMI-SFYZADRCSA-N 1 1 187.214 0.593 20 0 ACADMO Cn1cnnc1C[N@@H+]1CC[C@@H](CF)C1 880298165 583429566 /nfs/dbraw/zinc/42/95/66/583429566.db2.gz YRKTYIJBHMIIFJ-QMMMGPOBSA-N 1 1 198.245 0.607 20 0 ACADMO Cn1cnnc1C[N@H+]1CC[C@@H](CF)C1 880298165 583429569 /nfs/dbraw/zinc/42/95/69/583429569.db2.gz YRKTYIJBHMIIFJ-QMMMGPOBSA-N 1 1 198.245 0.607 20 0 ACADMO C[S@](=O)CC[N@H+]1CC[C@@H](CF)C1 880298592 583429577 /nfs/dbraw/zinc/42/95/77/583429577.db2.gz FQVBJWRBDMDVCN-UFBFGSQYSA-N 1 1 193.287 0.656 20 0 ACADMO CCNC(=O)C[N@H+]1CC[C@@H](CF)C1 880290669 583429650 /nfs/dbraw/zinc/42/96/50/583429650.db2.gz AQXRVKSEOUACSB-QMMMGPOBSA-N 1 1 188.246 0.414 20 0 ACADMO CN(C)C(=O)C[N@H+]1CC[C@@H](CF)C1 880291126 583429725 /nfs/dbraw/zinc/42/97/25/583429725.db2.gz JEBUVAQLVNEMJL-QMMMGPOBSA-N 1 1 188.246 0.366 20 0 ACADMO O=C1OCC[C@H]1[N@@H+]1CC[C@H](CF)C1 880294823 583429751 /nfs/dbraw/zinc/42/97/51/583429751.db2.gz ZVWUTCBIIRQVMI-HTQZYQBOSA-N 1 1 187.214 0.593 20 0 ACADMO O=C1OCC[C@H]1[N@H+]1CC[C@H](CF)C1 880294823 583429752 /nfs/dbraw/zinc/42/97/52/583429752.db2.gz ZVWUTCBIIRQVMI-HTQZYQBOSA-N 1 1 187.214 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193.250 0.216 20 0 ACADMO C[C@H](O)C[N@@H+]1CCc2ncncc2C1 880599891 583437612 /nfs/dbraw/zinc/43/76/12/583437612.db2.gz TVTJPCWVCDLVNZ-QMMMGPOBSA-N 1 1 193.250 0.216 20 0 ACADMO C[C@H](O)C[N@H+]1CCc2ncncc2C1 880599891 583437614 /nfs/dbraw/zinc/43/76/14/583437614.db2.gz TVTJPCWVCDLVNZ-QMMMGPOBSA-N 1 1 193.250 0.216 20 0 ACADMO OCCC[N@@H+]1CCc2ncncc2C1 880593281 583437729 /nfs/dbraw/zinc/43/77/29/583437729.db2.gz SUYRLYQBHGFTRL-UHFFFAOYSA-N 1 1 193.250 0.217 20 0 ACADMO OCCC[N@H+]1CCc2ncncc2C1 880593281 583437731 /nfs/dbraw/zinc/43/77/31/583437731.db2.gz SUYRLYQBHGFTRL-UHFFFAOYSA-N 1 1 193.250 0.217 20 0 ACADMO FCC[N@H+]1CCc2ncncc2C1 880597285 583438173 /nfs/dbraw/zinc/43/81/73/583438173.db2.gz RDSMZZVBFLJXLJ-UHFFFAOYSA-N 1 1 181.214 0.804 20 0 ACADMO C[C@H]1CCN1C(=O)[C@@H]1CCC[N@H+]1C 881480248 583443730 /nfs/dbraw/zinc/44/37/30/583443730.db2.gz QCUKYMTUVVAEOR-IUCAKERBSA-N 1 1 182.267 0.701 20 0 ACADMO C[C@@H]1CCN1C(=O)[C@H]1CCC[N@H+]1C 881480249 583444218 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196.294 0.997 20 0 ACADMO CC[N@H+]1CC[C@@H]1CNC(=O)C1(C)CC1 882490123 583453940 /nfs/dbraw/zinc/45/39/40/583453940.db2.gz ZMEDKDAQKQGEPT-SECBINFHSA-N 1 1 196.294 0.997 20 0 ACADMO CC[N@H+]1CC[C@H]1CNC(=O)[C@H]1C[C@@H]1C 882489756 583453992 /nfs/dbraw/zinc/45/39/92/583453992.db2.gz GDEFKIZWEYQBCW-GUBZILKMSA-N 1 1 196.294 0.853 20 0 ACADMO CC[N@H+]1CC[C@H]1CNC(=O)[C@@H]1C[C@H]1C 882491353 583454002 /nfs/dbraw/zinc/45/40/02/583454002.db2.gz GDEFKIZWEYQBCW-KXUCPTDWSA-N 1 1 196.294 0.853 20 0 ACADMO CC[N@H+]1CC[C@@H]1CNC(=O)[C@@H]1C[C@H]1C 882479799 583454047 /nfs/dbraw/zinc/45/40/47/583454047.db2.gz GDEFKIZWEYQBCW-OPRDCNLKSA-N 1 1 196.294 0.853 20 0 ACADMO CC[N@H+]1CC[C@@H]1CNC(=O)C1CCC1 882479007 583454094 /nfs/dbraw/zinc/45/40/94/583454094.db2.gz KVLXAKGIMIZPLL-SNVBAGLBSA-N 1 1 196.294 0.997 20 0 ACADMO C=C/C=C\CCO[NH+]=C(N)CCO 882987682 583459538 /nfs/dbraw/zinc/45/95/38/583459538.db2.gz MLFMCVIQBCZVNG-ARJAWSKDSA-N 1 1 184.239 1.000 20 0 ACADMO C=C/C=C/CCO[NH+]=C(N)CCO 882987683 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/nfs/dbraw/zinc/05/01/50/169050150.db2.gz DGGORZJFQYCTNQ-JTQLQIEISA-N 1 1 180.251 0.592 20 0 ACADMO Cn1cccc1C[N@H+]1CCC[C@@H](O)C1 336373452 169050334 /nfs/dbraw/zinc/05/03/34/169050334.db2.gz CMBVOBIVKVUMGI-LLVKDONJSA-N 1 1 194.278 0.982 20 0 ACADMO Cn1cccc1C[N@H+]1CC[C@@](C)(O)C1 335854082 169050425 /nfs/dbraw/zinc/05/04/25/169050425.db2.gz ZJTLCWSEQZUGAB-LLVKDONJSA-N 1 1 194.278 0.982 20 0 ACADMO Cn1cc[nH+]c1Cn1ccsc1=O 130935951 169051745 /nfs/dbraw/zinc/05/17/45/169051745.db2.gz RRUNTFGELSVLFP-UHFFFAOYSA-N 1 1 195.247 0.692 20 0 ACADMO Cn1cc[nH+]c1Cn1ncsc1=O 307576217 169051867 /nfs/dbraw/zinc/05/18/67/169051867.db2.gz JZBGVQDNCZONER-UHFFFAOYSA-N 1 1 196.235 0.087 20 0 ACADMO Cn1ccnc1C[N@@H+]1CCC[C@H]1CO 50114247 169052511 /nfs/dbraw/zinc/05/25/11/169052511.db2.gz FAAAZIRYILSHGV-VIFPVBQESA-N 1 1 195.266 0.377 20 0 ACADMO Cn1ccnc1C[N@H+]1CCC[C@H]1CO 50114247 169052514 /nfs/dbraw/zinc/05/25/14/169052514.db2.gz FAAAZIRYILSHGV-VIFPVBQESA-N 1 1 195.266 0.377 20 0 ACADMO Cn1ccnc1C[N@@H+]1CCC[C@@H]1CO 50114245 169052953 /nfs/dbraw/zinc/05/29/53/169052953.db2.gz FAAAZIRYILSHGV-SECBINFHSA-N 1 1 195.266 0.377 20 0 ACADMO Cn1ccnc1C[N@H+]1CCC[C@@H]1CO 50114245 169052955 /nfs/dbraw/zinc/05/29/55/169052955.db2.gz FAAAZIRYILSHGV-SECBINFHSA-N 1 1 195.266 0.377 20 0 ACADMO Cn1cnc(C[NH2+]C2CCCC2)n1 128236985 169056024 /nfs/dbraw/zinc/05/60/24/169056024.db2.gz PCCFTOCHPFOXCD-UHFFFAOYSA-N 1 1 180.255 0.847 20 0 ACADMO CC[N@@H+](C)CCNC(=O)N(C)C 136281792 343978984 /nfs/dbraw/zinc/97/89/84/343978984.db2.gz QULNBMQPURMYIZ-UHFFFAOYSA-N 1 1 173.260 0.209 20 0 ACADMO Cn1cncc1C[N@H+]1CC[C@](C)(O)C1 227599771 169057729 /nfs/dbraw/zinc/05/77/29/169057729.db2.gz OHECYZIJQVXPKF-JTQLQIEISA-N 1 1 195.266 0.377 20 0 ACADMO Cn1cncc1C[N@H+]1CCC[C@@H](O)C1 13568262 169057733 /nfs/dbraw/zinc/05/77/33/169057733.db2.gz LVPYOHCXMNIYRJ-SNVBAGLBSA-N 1 1 195.266 0.377 20 0 ACADMO Cn1cncc1C[N@H+]1CCC[C@H](O)C1 13568263 169057932 /nfs/dbraw/zinc/05/79/32/169057932.db2.gz LVPYOHCXMNIYRJ-JTQLQIEISA-N 1 1 195.266 0.377 20 0 ACADMO Cn1c[nH+]cc1CCN1CCOCC1 335491739 169058016 /nfs/dbraw/zinc/05/80/16/169058016.db2.gz IZWFBEZBNZAYKK-UHFFFAOYSA-N 1 1 195.266 0.295 20 0 ACADMO Cn1cncc1C[N@H+]1CC[C@@](C)(O)C1 227599767 169058445 /nfs/dbraw/zinc/05/84/45/169058445.db2.gz OHECYZIJQVXPKF-SNVBAGLBSA-N 1 1 195.266 0.377 20 0 ACADMO Cn1cncc1C[NH+]1CCSCC1 334139569 169058744 /nfs/dbraw/zinc/05/87/44/169058744.db2.gz AQMAHNWEGAPHNV-UHFFFAOYSA-N 1 1 197.307 0.969 20 0 ACADMO CNC(=O)NC[C@@H]1CC[N@H+](C(C)C)C1 136283743 343979068 /nfs/dbraw/zinc/97/90/68/343979068.db2.gz HWYLTGGIAURKCE-VIFPVBQESA-N 1 1 199.298 0.646 20 0 ACADMO Cn1ncnc1C[NH+]1CCCC1 306550860 169067392 /nfs/dbraw/zinc/06/73/92/169067392.db2.gz HQNQPKLFXXIDNS-UHFFFAOYSA-N 1 1 166.228 0.411 20 0 ACADMO Cn1ncnc1C[NH2+]C1CC1 54498583 169067964 /nfs/dbraw/zinc/06/79/64/169067964.db2.gz BTWKPBLRIINRLH-UHFFFAOYSA-N 1 1 152.201 0.067 20 0 ACADMO CNC(=O)NC[C@H]1CC[N@H+](C(C)C)C1 136283691 343979075 /nfs/dbraw/zinc/97/90/75/343979075.db2.gz HWYLTGGIAURKCE-SECBINFHSA-N 1 1 199.298 0.646 20 0 ACADMO Cn1nncc1C[NH2+][C@@H]1CCC[C@@H]1F 307462896 169069892 /nfs/dbraw/zinc/06/98/92/169069892.db2.gz CAJLQBLRYBJTRQ-DTWKUNHWSA-N 1 1 198.245 0.795 20 0 ACADMO Cn1nncc1C[NH2+][C@H]1CCC[C@H]1F 306460308 169069991 /nfs/dbraw/zinc/06/99/91/169069991.db2.gz CAJLQBLRYBJTRQ-BDAKNGLRSA-N 1 1 198.245 0.795 20 0 ACADMO FCCCN1CC[C@H]2C[NH2+]C[C@@H]2C1 306926073 169077730 /nfs/dbraw/zinc/07/77/30/169077730.db2.gz OVRMCNWKLCSFKY-VHSXEESVSA-N 1 1 186.274 0.887 20 0 ACADMO FCCCN1CC[C@@H]2C[NH2+]C[C@H]2C1 306926074 169077745 /nfs/dbraw/zinc/07/77/45/169077745.db2.gz OVRMCNWKLCSFKY-ZJUUUORDSA-N 1 1 186.274 0.887 20 0 ACADMO FCC1CCN(Cc2c[nH]nn2)CC1 336261503 169078547 /nfs/dbraw/zinc/07/85/47/169078547.db2.gz GKEXFYBGCKYWQI-UHFFFAOYSA-N 1 1 198.245 0.986 20 0 ACADMO FCCCN1CC[C@@H]2C[NH2+]C[C@@H]2C1 306926071 169079055 /nfs/dbraw/zinc/07/90/55/169079055.db2.gz OVRMCNWKLCSFKY-NXEZZACHSA-N 1 1 186.274 0.887 20 0 ACADMO FCCC[N@H+]1CCn2ncnc2C1 307551531 169079196 /nfs/dbraw/zinc/07/91/96/169079196.db2.gz POPNZANNZNWGDU-UHFFFAOYSA-N 1 1 184.218 0.453 20 0 ACADMO FCCCN1CC[C@H]2C[NH2+]C[C@H]2C1 306926072 169079371 /nfs/dbraw/zinc/07/93/71/169079371.db2.gz OVRMCNWKLCSFKY-UWVGGRQHSA-N 1 1 186.274 0.887 20 0 ACADMO F[C@H]1CC[N@@H+](CCn2cccn2)C1 334698867 169080486 /nfs/dbraw/zinc/08/04/86/169080486.db2.gz FLFXGGAJEGPTQA-VIFPVBQESA-N 1 1 183.230 0.927 20 0 ACADMO CNC(=O)N[C@@H]1CC[N@H+](C2CC2)C1 136224309 343977579 /nfs/dbraw/zinc/97/75/79/343977579.db2.gz HTVJMASCFXDONC-SSDOTTSWSA-N 1 1 183.255 0.152 20 0 ACADMO NC(=[NH2+])[C@H]1CCC[C@H]1N 86456431 169139240 /nfs/dbraw/zinc/13/92/40/169139240.db2.gz VRENIHDHNCMYNP-CRCLSJGQSA-N 1 1 127.191 0.050 20 0 ACADMO NC(=[NH2+])[C@@H]1CCC[C@H]1N 86456432 169139344 /nfs/dbraw/zinc/13/93/44/169139344.db2.gz VRENIHDHNCMYNP-RFZPGFLSSA-N 1 1 127.191 0.050 20 0 ACADMO NC(=[NH2+])[C@@H]1CCC[C@@H]1N 206238702 169139447 /nfs/dbraw/zinc/13/94/47/169139447.db2.gz VRENIHDHNCMYNP-UHNVWZDZSA-N 1 1 127.191 0.050 20 0 ACADMO NC(=[NH2+])[C@H]1CCC[C@@H]1N 101640291 169139963 /nfs/dbraw/zinc/13/99/63/169139963.db2.gz VRENIHDHNCMYNP-WHFBIAKZSA-N 1 1 127.191 0.050 20 0 ACADMO NC(=O)C[N@H+]1CC[C@H]([C@H]2CCOC2)C1 334309721 169142885 /nfs/dbraw/zinc/14/28/85/169142885.db2.gz NFUAEVVTVITGKT-IUCAKERBSA-N 1 1 198.266 0.880 20 0 ACADMO [NH2+]=C(NO)c1cccn2ccnc12 89201476 169142892 /nfs/dbraw/zinc/14/28/92/169142892.db2.gz HCZYIWRXSXWOKR-UHFFFAOYSA-N 1 1 176.179 0.638 20 0 ACADMO NC(=O)C[N@H+]1CC[C@H]([C@@H]2CCOC2)C1 334309720 169143008 /nfs/dbraw/zinc/14/30/08/169143008.db2.gz NFUAEVVTVITGKT-DTWKUNHWSA-N 1 1 198.266 0.880 20 0 ACADMO NC(=O)C[N@H+]1CC[C@@H]([C@@H]2CCOC2)C1 334309722 169143284 /nfs/dbraw/zinc/14/32/84/169143284.db2.gz NFUAEVVTVITGKT-RKDXNWHRSA-N 1 1 198.266 0.880 20 0 ACADMO NNC(=[NH2+])c1cc(F)ccn1 68577558 169143355 /nfs/dbraw/zinc/14/33/55/169143355.db2.gz FRLHPHGCVBMHMZ-UHFFFAOYSA-N 1 1 154.148 0.009 20 0 ACADMO NC(=O)C[N@H+]1CC[C@@H]([C@H]2CCOC2)C1 334309719 169143554 /nfs/dbraw/zinc/14/35/54/169143554.db2.gz NFUAEVVTVITGKT-BDAKNGLRSA-N 1 1 198.266 0.880 20 0 ACADMO NC(=O)C[N@H+]1CC[C@@H](O)C12CCCC2 336418298 169143653 /nfs/dbraw/zinc/14/36/53/169143653.db2.gz ZEXMEKGPJONTHS-MRVPVSSYSA-N 1 1 198.266 0.901 20 0 ACADMO NC(=O)C[N@H+]1CC[C@H](O)C12CCCC2 336418299 169143735 /nfs/dbraw/zinc/14/37/35/169143735.db2.gz ZEXMEKGPJONTHS-QMMMGPOBSA-N 1 1 198.266 0.901 20 0 ACADMO NC(=O)C[N@@H+]1C[C@H]2CCC[C@H]2C1 132033669 169150422 /nfs/dbraw/zinc/15/04/22/169150422.db2.gz MBGZOYFTKPVDFZ-OCAPTIKFSA-N 1 1 168.240 0.204 20 0 ACADMO NC(=O)C[N@H+]1CCC[C@@H]1C1CCC1 307755735 169150607 /nfs/dbraw/zinc/15/06/07/169150607.db2.gz FIVTWXHGJXEWDK-SECBINFHSA-N 1 1 182.267 0.736 20 0 ACADMO NC(=O)C[N@H+]1CCCC2(CC2)C1 306928635 169150750 /nfs/dbraw/zinc/15/07/50/169150750.db2.gz YTGAWINVGGINBJ-UHFFFAOYSA-N 1 1 168.240 0.348 20 0 ACADMO NC(=O)C[N@H+]1CCC2(CCC2)C1 306279837 169151088 /nfs/dbraw/zinc/15/10/88/169151088.db2.gz ZIMCHPGWYZFYOM-UHFFFAOYSA-N 1 1 168.240 0.348 20 0 ACADMO NC(=O)C[N@H+]1CC[C@@H](C2CC2)C1 306481505 169151480 /nfs/dbraw/zinc/15/14/80/169151480.db2.gz NYHGILFGILAAPO-MRVPVSSYSA-N 1 1 168.240 0.204 20 0 ACADMO NC(=O)C[NH+]1CCC(C(F)F)CC1 307522943 169151630 /nfs/dbraw/zinc/15/16/30/169151630.db2.gz YHRMLIAPIRVESD-UHFFFAOYSA-N 1 1 192.209 0.449 20 0 ACADMO NC(=O)C[N@H+]1C[C@H]2CCCC[C@H]2C1 115017486 169151747 /nfs/dbraw/zinc/15/17/47/169151747.db2.gz UKEICOHZCNZUHX-DTORHVGOSA-N 1 1 182.267 0.594 20 0 ACADMO NC(=O)C[N@H+]1CC[C@@H]2CCCC[C@@H]21 111249685 169151856 /nfs/dbraw/zinc/15/18/56/169151856.db2.gz QUEKCHSEYSSKOH-IUCAKERBSA-N 1 1 182.267 0.736 20 0 ACADMO NC(=O)C[N@H+]1CCC[C@H]1C1CCC1 307755736 169152179 /nfs/dbraw/zinc/15/21/79/169152179.db2.gz FIVTWXHGJXEWDK-VIFPVBQESA-N 1 1 182.267 0.736 20 0 ACADMO NC(=O)C[N@H+]1CC[C@H](C2CC2)C1 306481506 169152213 /nfs/dbraw/zinc/15/22/13/169152213.db2.gz NYHGILFGILAAPO-QMMMGPOBSA-N 1 1 168.240 0.204 20 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ROFDMPZZQSHMIV-VIFPVBQESA-N 1 1 197.282 0.672 20 0 ACADMO NC(=O)N[C@@H]1CC[N@H+]2CCCC[C@@H]12 42350391 169158099 /nfs/dbraw/zinc/15/80/99/169158099.db2.gz STFBOXJTJLCVKS-SFYZADRCSA-N 1 1 183.255 0.282 20 0 ACADMO NC(=O)NC[C@H]1CCCC[N@H+]1C1CC1 336477481 169158297 /nfs/dbraw/zinc/15/82/97/169158297.db2.gz ROFDMPZZQSHMIV-SECBINFHSA-N 1 1 197.282 0.672 20 0 ACADMO NC(=O)N[C@H]1CC[N@H+]2CCCC[C@H]12 252456790 169159673 /nfs/dbraw/zinc/15/96/73/169159673.db2.gz STFBOXJTJLCVKS-JGVFFNPUSA-N 1 1 183.255 0.282 20 0 ACADMO NC(=O)N[C@H]1CC[N@@H+](CC2CC2)C1 306161732 169159715 /nfs/dbraw/zinc/15/97/15/169159715.db2.gz GMZKSVZFYGJTLG-QMMMGPOBSA-N 1 1 183.255 0.139 20 0 ACADMO NC(=O)N[C@H]1CC[N@H+]2CCCC[C@@H]12 42350390 169159926 /nfs/dbraw/zinc/15/99/26/169159926.db2.gz STFBOXJTJLCVKS-YUMQZZPRSA-N 1 1 183.255 0.282 20 0 ACADMO NC(=O)[C@@H]1CCC[N@@H+]1Cc1ccco1 14989061 169160924 /nfs/dbraw/zinc/16/09/24/169160924.db2.gz GNUVXNGBDAJBGR-VIFPVBQESA-N 1 1 194.234 0.729 20 0 ACADMO 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307394695 169217722 /nfs/dbraw/zinc/21/77/22/169217722.db2.gz FCRXGTVASSDNTK-NSHDSACASA-N 1 1 198.310 0.836 20 0 ACADMO NC[C@H]1[NH2+]CCc2cc(F)ccc21 97757609 169218101 /nfs/dbraw/zinc/21/81/01/169218101.db2.gz BGIJVAVYNWOLGD-SNVBAGLBSA-N 1 1 180.226 0.971 20 0 ACADMO O=C([C@H]1CCC[N@H+]1C1CC1)N1CCC1 335876995 169361871 /nfs/dbraw/zinc/36/18/71/169361871.db2.gz KBJYBRGKCOCWRK-SNVBAGLBSA-N 1 1 194.278 0.846 20 0 ACADMO O=C([C@@H]1CCC[N@H+]1C1CC1)N1CCC1 335876993 169362338 /nfs/dbraw/zinc/36/23/38/169362338.db2.gz KBJYBRGKCOCWRK-JTQLQIEISA-N 1 1 194.278 0.846 20 0 ACADMO O=C1CCC(C[N@@H+]2CC[C@@H](O)C2)CC1 334585720 169369240 /nfs/dbraw/zinc/36/92/40/169369240.db2.gz RKXDSAHIMDKUFF-LLVKDONJSA-N 1 1 197.278 0.812 20 0 ACADMO O=C1CCC(C[N@@H+]2CC[C@H](O)C2)CC1 334585728 169370025 /nfs/dbraw/zinc/37/00/25/169370025.db2.gz RKXDSAHIMDKUFF-NSHDSACASA-N 1 1 197.278 0.812 20 0 ACADMO O=C1CC[C@@H]2C[N@@H+](CC3CC3)CCN12 334249621 169375286 /nfs/dbraw/zinc/37/52/86/169375286.db2.gz WKZRZOJHHBBWOD-SNVBAGLBSA-N 1 1 194.278 0.703 20 0 ACADMO O=C1CC[C@H]2C[N@@H+](CC3CC3)CCN12 334249620 169376588 /nfs/dbraw/zinc/37/65/88/169376588.db2.gz WKZRZOJHHBBWOD-JTQLQIEISA-N 1 1 194.278 0.703 20 0 ACADMO O=C1C[N@@H+](CC2CCC2)CCN1 307548262 169377054 /nfs/dbraw/zinc/37/70/54/169377054.db2.gz MBJXONWGKQAWLD-UHFFFAOYSA-N 1 1 168.240 0.218 20 0 ACADMO O=C1C[N@H+](CCC2CCCC2)CCN1 335793781 169377064 /nfs/dbraw/zinc/37/70/64/169377064.db2.gz CTERLWVOLXDXGF-UHFFFAOYSA-N 1 1 196.294 0.999 20 0 ACADMO O=C1C[N@@H+](CCC2CCCC2)CCN1 335793781 169377066 /nfs/dbraw/zinc/37/70/66/169377066.db2.gz CTERLWVOLXDXGF-UHFFFAOYSA-N 1 1 196.294 0.999 20 0 ACADMO O=C1C[N@@H+](C[C@@H]2CC=CCC2)CCN1 336352635 169377240 /nfs/dbraw/zinc/37/72/40/169377240.db2.gz LPELVABBCBEQTK-SNVBAGLBSA-N 1 1 194.278 0.775 20 0 ACADMO O=C1C[N@@H+](CC2CCCCC2)CCN1 32759305 169377646 /nfs/dbraw/zinc/37/76/46/169377646.db2.gz DWYMGNRXQXNOQF-UHFFFAOYSA-N 1 1 196.294 0.999 20 0 ACADMO O=C1C[N@H+](CCC2CC2)CCN1 334144587 169377651 /nfs/dbraw/zinc/37/76/51/169377651.db2.gz UMRPGYPLOWTMRH-UHFFFAOYSA-N 1 1 168.240 0.218 20 0 ACADMO O=C1C[N@@H+](CCC2CC2)CCN1 334144587 169377652 /nfs/dbraw/zinc/37/76/52/169377652.db2.gz UMRPGYPLOWTMRH-UHFFFAOYSA-N 1 1 168.240 0.218 20 0 ACADMO O=C1C[N@@H+]([C@H]2C=CCCC2)CCN1 306476510 169377798 /nfs/dbraw/zinc/37/77/98/169377798.db2.gz YDZGOKSRDMTFKG-VIFPVBQESA-N 1 1 180.251 0.527 20 0 ACADMO O=C1C[N@H+]([C@H]2C=CCCC2)CCN1 306476510 169377799 /nfs/dbraw/zinc/37/77/99/169377799.db2.gz YDZGOKSRDMTFKG-VIFPVBQESA-N 1 1 180.251 0.527 20 0 ACADMO O=C1C[N@@H+]([C@@H]2C=CCCC2)CCN1 306476509 169377812 /nfs/dbraw/zinc/37/78/12/169377812.db2.gz YDZGOKSRDMTFKG-SECBINFHSA-N 1 1 180.251 0.527 20 0 ACADMO O=C1C[N@H+]([C@@H]2C=CCCC2)CCN1 306476509 169377813 /nfs/dbraw/zinc/37/78/13/169377813.db2.gz YDZGOKSRDMTFKG-SECBINFHSA-N 1 1 180.251 0.527 20 0 ACADMO O=C1C[N@@H+](C[C@H]2CC=CCC2)CCN1 336352633 169377854 /nfs/dbraw/zinc/37/78/54/169377854.db2.gz LPELVABBCBEQTK-JTQLQIEISA-N 1 1 194.278 0.775 20 0 ACADMO O=C1C[N@@H+](CC2CCCC2)CCN1 306987805 169377908 /nfs/dbraw/zinc/37/79/08/169377908.db2.gz QOYJETWBQGZWFJ-UHFFFAOYSA-N 1 1 182.267 0.608 20 0 ACADMO O=C1C[NH2+]CCN1Cc1cccnc1 51666417 169378333 /nfs/dbraw/zinc/37/83/33/169378333.db2.gz WCZQRZAYQBYHNN-UHFFFAOYSA-N 1 1 191.234 0.013 20 0 ACADMO O=C1C[NH2+]CCN1Cc1ccccn1 51666416 169378961 /nfs/dbraw/zinc/37/89/61/169378961.db2.gz LXZXFDZHPYFHML-UHFFFAOYSA-N 1 1 191.234 0.013 20 0 ACADMO O=C1C[C@@H]2CC[C@H](C1)[N@H+]2CCCO 34226967 169381123 /nfs/dbraw/zinc/38/11/23/169381123.db2.gz OEVONUDXBNEUAW-DTORHVGOSA-N 1 1 183.251 0.565 20 0 ACADMO O=C1C[C@H]2CC[C@@H](CN1)[N@H+]2C1CC1 100436420 169383171 /nfs/dbraw/zinc/38/31/71/169383171.db2.gz RFRSNTYIFVBMJA-BDAKNGLRSA-N 1 1 180.251 0.502 20 0 ACADMO O=C1C[C@H]2CCC[C@@H](CN1)[N@H+]2C1CC1 38343391 169383308 /nfs/dbraw/zinc/38/33/08/169383308.db2.gz OOUMONMIPLTJNW-ZJUUUORDSA-N 1 1 194.278 0.892 20 0 ACADMO O=C1C[C@H]2CC[C@@H](CN1)[N@H+]2CC1CC1 100436431 169383474 /nfs/dbraw/zinc/38/34/74/169383474.db2.gz RRKKJOBZWCDEPI-ZJUUUORDSA-N 1 1 194.278 0.749 20 0 ACADMO O=C1NCCC[NH2+][C@@H]1c1ccccc1 107089085 169384683 /nfs/dbraw/zinc/38/46/83/169384683.db2.gz PPMIVYPGTYVOAO-SNVBAGLBSA-N 1 1 190.246 0.837 20 0 in-vitro ACADMO O=C1NCCC[NH2+][C@@H]1CC(F)(F)F 72233080 169384692 /nfs/dbraw/zinc/38/46/92/169384692.db2.gz WPBJRGAGHZIVNZ-RXMQYKEDSA-N 1 1 196.172 0.417 20 0 ACADMO O=C1NCCC[NH2+][C@H]1CC(F)(F)F 72233081 169384831 /nfs/dbraw/zinc/38/48/31/169384831.db2.gz WPBJRGAGHZIVNZ-YFKPBYRVSA-N 1 1 196.172 0.417 20 0 ACADMO O=C1NCCC[NH2+][C@H]1c1ccccc1 107089089 169385130 /nfs/dbraw/zinc/38/51/30/169385130.db2.gz PPMIVYPGTYVOAO-JTQLQIEISA-N 1 1 190.246 0.837 20 0 in-vitro ACADMO O=C1NCC[N@@H+]2C=CCC[C@@H]12 100443525 169385957 /nfs/dbraw/zinc/38/59/57/169385957.db2.gz XKMHZZXHJCGVEZ-ZETCQYMHSA-N 1 1 152.197 0.094 20 0 ACADMO O=C1NCC[N@H+]2C=CCC[C@@H]12 100443525 169385959 /nfs/dbraw/zinc/38/59/59/169385959.db2.gz XKMHZZXHJCGVEZ-ZETCQYMHSA-N 1 1 152.197 0.094 20 0 ACADMO O=C1NCC[N@@H+]2C=CCC[C@H]12 100443521 169386757 /nfs/dbraw/zinc/38/67/57/169386757.db2.gz XKMHZZXHJCGVEZ-SSDOTTSWSA-N 1 1 152.197 0.094 20 0 ACADMO O=C1NCC[N@H+]2C=CCC[C@H]12 100443521 169386758 /nfs/dbraw/zinc/38/67/58/169386758.db2.gz XKMHZZXHJCGVEZ-SSDOTTSWSA-N 1 1 152.197 0.094 20 0 ACADMO O=C1NC[C@@H]2[C@H]1CCC[N@H+]2CC1CC1 335912777 169387482 /nfs/dbraw/zinc/38/74/82/169387482.db2.gz GLYFQPZZGMVSFK-NXEZZACHSA-N 1 1 194.278 0.607 20 0 ACADMO O=C1NC[C@@H]2C[N@@H+](CC3CC3)CCN12 336265166 169387605 /nfs/dbraw/zinc/38/76/05/169387605.db2.gz LLSHBTFNDJZAGO-SECBINFHSA-N 1 1 195.266 0.106 20 0 ACADMO OC1CC[NH+](CCN2CCCC2)CC1 49855998 169422306 /nfs/dbraw/zinc/42/23/06/169422306.db2.gz NKPKOKZTEXPTBK-UHFFFAOYSA-N 1 1 198.310 0.539 20 0 ACADMO OCCC[N@H+]1CC[C@@H](O)C12CCCC2 336130466 169425858 /nfs/dbraw/zinc/42/58/58/169425858.db2.gz ACOGWAZLKMBNTM-SNVBAGLBSA-N 1 1 199.294 0.748 20 0 ACADMO OCC[N@H+]1CCCSCC1 42444398 169426238 /nfs/dbraw/zinc/42/62/38/169426238.db2.gz PZVMHPXZPDTQCT-UHFFFAOYSA-N 1 1 161.270 0.418 20 0 ACADMO OCC[N@H+]1CCC[C@@H]1[C@H]1CCCOC1 335380479 169426860 /nfs/dbraw/zinc/42/68/60/169426860.db2.gz QGZKMPBZYKDPID-WDEREUQCSA-N 1 1 199.294 0.870 20 0 ACADMO OCC[N@H+]1CCC[C@H](CO)CC1 307519244 169426902 /nfs/dbraw/zinc/42/69/02/169426902.db2.gz WBZFGRABEXYLSC-VIFPVBQESA-N 1 1 173.256 0.073 20 0 ACADMO OCC[N@H+]1CCC[C@@H]1[C@@H]1CCCO1 306181880 169427022 /nfs/dbraw/zinc/42/70/22/169427022.db2.gz VXKCUWIXGCSVGF-ZJUUUORDSA-N 1 1 185.267 0.622 20 0 ACADMO OCC[N@H+]1CC[C@@H](C2CC2)C1 82844759 169427333 /nfs/dbraw/zinc/42/73/33/169427333.db2.gz WXHCNQPVLDNTDB-SECBINFHSA-N 1 1 155.241 0.711 20 0 ACADMO OC[C@@H]1CC[N@@H+](Cc2cncs2)C1 95078722 169432575 /nfs/dbraw/zinc/43/25/75/169432575.db2.gz ARNMXRQJWHIRPR-MRVPVSSYSA-N 1 1 198.291 0.957 20 0 ACADMO OC[C@H]1C[N@@H+](CC2CCC2)CC[C@H]1O 307493670 169434988 /nfs/dbraw/zinc/43/49/88/169434988.db2.gz KYDQFEKXPZIXNH-GHMZBOCLSA-N 1 1 199.294 0.462 20 0 ACADMO O[C@H]1CC[N@H+]([C@@H]2CCCC[C@H]2O)C1 61708321 169451733 /nfs/dbraw/zinc/45/17/33/169451733.db2.gz NABGSRAUJPITOE-IVZWLZJFSA-N 1 1 185.267 0.357 20 0 ACADMO O[C@H]1CC[N@@H+](C[C@@H]2CCSC2)C1 306481412 169451750 /nfs/dbraw/zinc/45/17/50/169451750.db2.gz NUUSMNDSYZHKCN-IUCAKERBSA-N 1 1 187.308 0.806 20 0 ACADMO C[C@H]1CC[C@H](C[NH+]2CCOCC2)O1 140910770 344002666 /nfs/dbraw/zinc/00/26/66/344002666.db2.gz JHGZVOLFJNJZCF-VHSXEESVSA-N 1 1 185.267 0.886 20 0 ACADMO C[C@@H]1CC[C@H](C[NH+]2CCOCC2)O1 140910578 344002689 /nfs/dbraw/zinc/00/26/89/344002689.db2.gz JHGZVOLFJNJZCF-NXEZZACHSA-N 1 1 185.267 0.886 20 0 ACADMO COC[C@@H]1C[N@H+](C(C)C)CCO1 141738587 344007684 /nfs/dbraw/zinc/00/76/84/344007684.db2.gz WIEINCZSFPPJJF-VIFPVBQESA-N 1 1 173.256 0.742 20 0 ACADMO O[C@@H]1C[C@H]2CCC[N@@H+](C1)C2 142564591 344013544 /nfs/dbraw/zinc/01/35/44/344013544.db2.gz DRLCBKGAHHDWTQ-HTQZYQBOSA-N 1 1 141.214 0.463 20 0 ACADMO C[C@H]1CC[C@@H](C)[N@H+]1CCO 1695044 171000736 /nfs/dbraw/zinc/00/07/36/171000736.db2.gz NCLNHFQIDPUBFA-OCAPTIKFSA-N 1 1 143.230 0.852 20 0 ACADMO OCCSCC[NH+]1CCOCC1 35117002 171006671 /nfs/dbraw/zinc/00/66/71/171006671.db2.gz ZKXXLZQONATZTK-UHFFFAOYSA-N 1 1 191.296 0.044 20 0 ACADMO C[N@H+]1CCC=C(c2ncno2)C1 13820910 171028597 /nfs/dbraw/zinc/02/85/97/171028597.db2.gz BFGVPUWQBVSURY-UHFFFAOYSA-N 1 1 165.196 0.789 20 0 ACADMO Cc1cc[nH+]c(N)c1CO 33992102 171052203 /nfs/dbraw/zinc/05/22/03/171052203.db2.gz SMSJFCUXEVOWLT-UHFFFAOYSA-N 1 1 138.170 0.465 20 0 ACADMO Cc1ccccc1[C@H]([NH3+])CN 35677078 171058731 /nfs/dbraw/zinc/05/87/31/171058731.db2.gz HBAJNQDYMXPGGO-SECBINFHSA-N 1 1 150.225 0.954 20 0 ACADMO Cc1ccccc1[C@@H]([NH3+])CN 35677079 171059286 /nfs/dbraw/zinc/05/92/86/171059286.db2.gz HBAJNQDYMXPGGO-VIFPVBQESA-N 1 1 150.225 0.954 20 0 ACADMO [NH3+]C1CCN(C[C@H]2CCCCO2)CC1 36754780 171061566 /nfs/dbraw/zinc/06/15/66/171061566.db2.gz CVIYBCMGVCFWBR-LLVKDONJSA-N 1 1 198.310 0.979 20 0 ACADMO [NH3+]C1CCN(C[C@@H]2CCCCO2)CC1 36754778 171061772 /nfs/dbraw/zinc/06/17/72/171061772.db2.gz CVIYBCMGVCFWBR-NSHDSACASA-N 1 1 198.310 0.979 20 0 ACADMO O=C1NC(=O)[C@@]2(CC[N@H+](C3CC3)C2)N1 38343266 171069077 /nfs/dbraw/zinc/06/90/77/171069077.db2.gz NOTTYDAVSNDRFJ-VIFPVBQESA-N 1 1 195.222 0.273 20 0 ACADMO O=C1NC(=O)[C@]2(CC[N@H+](C3CC3)C2)N1 38343265 171069414 /nfs/dbraw/zinc/06/94/14/171069414.db2.gz NOTTYDAVSNDRFJ-SECBINFHSA-N 1 1 195.222 0.273 20 0 ACADMO [NH3+]CC(=O)c1nccs1 39134702 171076783 /nfs/dbraw/zinc/07/67/83/171076783.db2.gz UTRBRLNTLFCYCH-UHFFFAOYSA-N 1 1 142.183 0.285 20 0 ACADMO c1cc(C[NH2+]C2CC2)no1 41670959 171084392 /nfs/dbraw/zinc/08/43/92/171084392.db2.gz UYDRHYWEKUAVKJ-UHFFFAOYSA-N 1 1 138.170 0.927 20 0 ACADMO Cc1cc[nH+]c(NCC(=O)N(C)C)c1 43561446 171088269 /nfs/dbraw/zinc/08/82/69/171088269.db2.gz KPZBCXYGNOYTAZ-UHFFFAOYSA-N 1 1 193.250 0.890 20 0 ACADMO [NH3+]C1CCN(CCn2cccn2)CC1 49313406 171093981 /nfs/dbraw/zinc/09/39/81/171093981.db2.gz OXXQOULQDMPFPV-UHFFFAOYSA-N 1 1 194.282 0.306 20 0 ACADMO C[C@H]1CC[C@@H](C)[N@H+]1[C@@H](C)C(N)=O 49834291 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/nfs/dbraw/zinc/03/82/49/343038249.db2.gz VEZDWVYSLBUJNR-OCAPTIKFSA-N 1 1 170.256 0.735 20 0 ACADMO CCC(C)(C)[N@@H+](C)CC(N)=O 17712674 343047493 /nfs/dbraw/zinc/04/74/93/343047493.db2.gz WIOCHFULWGUSIG-UHFFFAOYSA-N 1 1 158.245 0.592 20 0 ACADMO C[C@H]1CN2CC[NH+]1CC2 19360506 343053171 /nfs/dbraw/zinc/05/31/71/343053171.db2.gz QXKMWFFBWDHDCB-ZETCQYMHSA-N 1 1 126.203 0.006 20 0 ACADMO OC[C@H]1CCC[N@H+](Cc2ncc[nH]2)C1 19403649 343054436 /nfs/dbraw/zinc/05/44/36/343054436.db2.gz ZZQNDDYANSBRPB-VIFPVBQESA-N 1 1 195.266 0.614 20 0 ACADMO OC[C@H]1CCC[N@@H+](Cc2ncc[nH]2)C1 19403649 343054437 /nfs/dbraw/zinc/05/44/37/343054437.db2.gz ZZQNDDYANSBRPB-VIFPVBQESA-N 1 1 195.266 0.614 20 0 ACADMO OC[C@@H]1CCC[N@H+](Cc2ncc[nH]2)C1 19403646 343054460 /nfs/dbraw/zinc/05/44/60/343054460.db2.gz ZZQNDDYANSBRPB-SECBINFHSA-N 1 1 195.266 0.614 20 0 ACADMO OC[C@@H]1CCC[N@@H+](Cc2ncc[nH]2)C1 19403646 343054461 /nfs/dbraw/zinc/05/44/61/343054461.db2.gz ZZQNDDYANSBRPB-SECBINFHSA-N 1 1 195.266 0.614 20 0 ACADMO CCCNC(=O)[C@@H]1CSC[NH2+]1 19479835 343056376 /nfs/dbraw/zinc/05/63/76/343056376.db2.gz OBEKDRBLXICGIX-LURJTMIESA-N 1 1 174.269 0.175 20 0 ACADMO CCCNC(=O)[C@H]1CSC[NH2+]1 19479836 343056389 /nfs/dbraw/zinc/05/63/89/343056389.db2.gz OBEKDRBLXICGIX-ZCFIWIBFSA-N 1 1 174.269 0.175 20 0 ACADMO CC(C)NC(=O)[C@H]1CSC[NH2+]1 19504775 343056558 /nfs/dbraw/zinc/05/65/58/343056558.db2.gz IJJZTMHKLKYORA-ZCFIWIBFSA-N 1 1 174.269 0.174 20 0 ACADMO CC(C)NC(=O)[C@@H]1CSC[NH2+]1 19504774 343056775 /nfs/dbraw/zinc/05/67/75/343056775.db2.gz IJJZTMHKLKYORA-LURJTMIESA-N 1 1 174.269 0.174 20 0 ACADMO CCCNC(=O)C[NH2+]Cc1ccco1 20056662 343066763 /nfs/dbraw/zinc/06/67/63/343066763.db2.gz RSLRRMRBUHNGTE-UHFFFAOYSA-N 1 1 196.250 0.895 20 0 ACADMO CC(C)[NH2+]CCCN1CCN(C)CC1 20128439 343067641 /nfs/dbraw/zinc/06/76/41/343067641.db2.gz YJAJULNXPNZYQX-UHFFFAOYSA-N 1 1 199.342 0.622 20 0 ACADMO Cc1nc(C[NH2+]CCO)cs1 20305949 343071472 /nfs/dbraw/zinc/07/14/72/343071472.db2.gz JKAAWPJQQAGOHD-UHFFFAOYSA-N 1 1 172.253 0.533 20 0 ACADMO CCCC(=O)N1CC[NH+](CC)CC1 20356079 343071958 /nfs/dbraw/zinc/07/19/58/343071958.db2.gz FXZLRIBCVCGIMV-UHFFFAOYSA-N 1 1 184.283 0.951 20 0 ACADMO CCC(=O)N1CCC[N@@H+](C)CC1 20495662 343073897 /nfs/dbraw/zinc/07/38/97/343073897.db2.gz PBLVUPXPKTYWCU-UHFFFAOYSA-N 1 1 170.256 0.561 20 0 ACADMO C[C@H](NC1C[NH2+]C1)C1CC1 20973690 343074603 /nfs/dbraw/zinc/07/46/03/343074603.db2.gz PFVWTOLMOXZSLP-LURJTMIESA-N 1 1 140.230 0.346 20 0 ACADMO C[C@H](C1CC1)[N@@H+](C)CCN 21399709 343075497 /nfs/dbraw/zinc/07/54/97/343075497.db2.gz RWURBTQUSWCOMA-SSDOTTSWSA-N 1 1 142.246 0.675 20 0 in-vitro ACADMO C[C@H](C1CC1)N(C)CC[NH3+] 21399709 343075500 /nfs/dbraw/zinc/07/55/00/343075500.db2.gz RWURBTQUSWCOMA-SSDOTTSWSA-N 1 1 142.246 0.675 20 0 in-vitro ACADMO CC(C)N(C)C[C@@H](C)[NH3+] 22212708 343080760 /nfs/dbraw/zinc/08/07/60/343080760.db2.gz JGPLGXKAPTVKMX-SSDOTTSWSA-N 1 1 130.235 0.674 20 0 in-vitro ACADMO CC(C)[N@@H+](C)C[C@@H](C)N 22212708 343080764 /nfs/dbraw/zinc/08/07/64/343080764.db2.gz JGPLGXKAPTVKMX-SSDOTTSWSA-N 1 1 130.235 0.674 20 0 in-vitro ACADMO CC(C)[N@H+](C)C[C@@H](C)N 22212708 343080765 /nfs/dbraw/zinc/08/07/65/343080765.db2.gz JGPLGXKAPTVKMX-SSDOTTSWSA-N 1 1 130.235 0.674 20 0 in-vitro ACADMO C[C@H]1[C@H](N)CC[N@@H+]1C 22441474 343081255 /nfs/dbraw/zinc/08/12/55/343081255.db2.gz RPMVELKOENZIBB-NTSWFWBYSA-N 1 1 114.192 0.038 20 0 ACADMO C[C@H]1[C@H](N)CC[N@H+]1C 22441474 343081257 /nfs/dbraw/zinc/08/12/57/343081257.db2.gz RPMVELKOENZIBB-NTSWFWBYSA-N 1 1 114.192 0.038 20 0 ACADMO CC[C@H]1CNCC[N@@H+]1C1CC1 22587654 343081651 /nfs/dbraw/zinc/08/16/51/343081651.db2.gz ZXTNMKVILUZBEV-QMMMGPOBSA-N 1 1 154.257 0.833 20 0 ACADMO CC[C@H]1CNCC[N@H+]1C1CC1 22587654 343081652 /nfs/dbraw/zinc/08/16/52/343081652.db2.gz ZXTNMKVILUZBEV-QMMMGPOBSA-N 1 1 154.257 0.833 20 0 ACADMO CC[C@@H]1CNCC[N@@H+]1C1CC1 22778338 343082358 /nfs/dbraw/zinc/08/23/58/343082358.db2.gz ZXTNMKVILUZBEV-MRVPVSSYSA-N 1 1 154.257 0.833 20 0 ACADMO CC[C@@H]1CNCC[N@H+]1C1CC1 22778338 343082360 /nfs/dbraw/zinc/08/23/60/343082360.db2.gz ZXTNMKVILUZBEV-MRVPVSSYSA-N 1 1 154.257 0.833 20 0 ACADMO OC[C@@H]1CC[C@@H]2CCCC[N@@H+]12 24056397 343085405 /nfs/dbraw/zinc/08/54/05/343085405.db2.gz UTFRAKXZOPXIOX-IUCAKERBSA-N 1 1 155.241 0.996 20 0 ACADMO OC[C@H]1CC[C@H]2CCCC[N@@H+]12 24056403 343085557 /nfs/dbraw/zinc/08/55/57/343085557.db2.gz UTFRAKXZOPXIOX-RKDXNWHRSA-N 1 1 155.241 0.996 20 0 ACADMO OC[C@@H]1CC[C@H]2CCCC[N@@H+]12 24056401 343085562 /nfs/dbraw/zinc/08/55/62/343085562.db2.gz UTFRAKXZOPXIOX-BDAKNGLRSA-N 1 1 155.241 0.996 20 0 ACADMO OC[C@@H]1CCn2cc[nH+]c21 24332658 343085822 /nfs/dbraw/zinc/08/58/22/343085822.db2.gz SAMATAYOGGEBQM-LURJTMIESA-N 1 1 138.170 0.363 20 0 ACADMO C[C@@H](O)C[N@@H+](C)CCc1ccncc1 32009058 343096791 /nfs/dbraw/zinc/09/67/91/343096791.db2.gz MXARVRDJZSELRD-SNVBAGLBSA-N 1 1 194.278 0.937 20 0 ACADMO C[C@H](O)C[N@@H+](C)CCc1ccncc1 32009059 343096872 /nfs/dbraw/zinc/09/68/72/343096872.db2.gz MXARVRDJZSELRD-JTQLQIEISA-N 1 1 194.278 0.937 20 0 ACADMO CC[C@H]1CCCC[N@H+]1CC(N)=O 32023525 343097217 /nfs/dbraw/zinc/09/72/17/343097217.db2.gz PRCIGKJXYCFUCM-QMMMGPOBSA-N 1 1 170.256 0.736 20 0 ACADMO CCCC[N@@H+](C)[C@H](C)C(N)=O 32016262 343097223 /nfs/dbraw/zinc/09/72/23/343097223.db2.gz BEAOTXCYENZODS-SSDOTTSWSA-N 1 1 158.245 0.592 20 0 ACADMO CCCC[N@@H+](C)CCC(N)=O 32016263 343097238 /nfs/dbraw/zinc/09/72/38/343097238.db2.gz OFXZEDQXHLQHSF-UHFFFAOYSA-N 1 1 158.245 0.594 20 0 ACADMO CC[C@@H]1CCCC[N@H+]1CC(N)=O 32023521 343097254 /nfs/dbraw/zinc/09/72/54/343097254.db2.gz PRCIGKJXYCFUCM-MRVPVSSYSA-N 1 1 170.256 0.736 20 0 ACADMO C[N@H+](CC(N)=O)Cc1ccccc1 32023596 343097291 /nfs/dbraw/zinc/09/72/91/343097291.db2.gz LBOHKDOTRDQHGM-UHFFFAOYSA-N 1 1 178.235 0.604 20 0 ACADMO C[N@@H+](CC(N)=O)Cc1ccccc1 32023596 343097293 /nfs/dbraw/zinc/09/72/93/343097293.db2.gz LBOHKDOTRDQHGM-UHFFFAOYSA-N 1 1 178.235 0.604 20 0 ACADMO C[C@H](C(N)=O)[N@@H+](C)Cc1ccccc1 32023767 343097337 /nfs/dbraw/zinc/09/73/37/343097337.db2.gz BTXQTLDKRPCWPS-SECBINFHSA-N 1 1 192.262 0.992 20 0 ACADMO CCCC[N@@H+](C)CC(N)=O 32016236 343097356 /nfs/dbraw/zinc/09/73/56/343097356.db2.gz BZBNXBXCHIJLPG-UHFFFAOYSA-N 1 1 144.218 0.204 20 0 ACADMO C[N@H+](CCc1ccncc1)CC(N)=O 32023781 343097362 /nfs/dbraw/zinc/09/73/62/343097362.db2.gz VKXOOJQIDKGWJB-UHFFFAOYSA-N 1 1 193.250 0.041 20 0 ACADMO C[N@@H+](CCc1ccncc1)CC(N)=O 32023781 343097363 /nfs/dbraw/zinc/09/73/63/343097363.db2.gz VKXOOJQIDKGWJB-UHFFFAOYSA-N 1 1 193.250 0.041 20 0 ACADMO CC(=O)NCC1=CC[N@@H+](C)CC1 32134951 343097901 /nfs/dbraw/zinc/09/79/01/343097901.db2.gz QNTPORJYXBSLLI-UHFFFAOYSA-N 1 1 168.240 0.384 20 0 ACADMO CC(=O)N[C@@H](C)C1=CC[N@@H+](C)CC1 32251430 343101982 /nfs/dbraw/zinc/10/19/82/343101982.db2.gz SIHSVAQPFZTHSX-QMMMGPOBSA-N 1 1 182.267 0.773 20 0 ACADMO CC(=O)N[C@H](C)C1=CC[N@@H+](C)CC1 32251427 343101992 /nfs/dbraw/zinc/10/19/92/343101992.db2.gz SIHSVAQPFZTHSX-MRVPVSSYSA-N 1 1 182.267 0.773 20 0 ACADMO Cc1cc(N(C)CCO)nc(C)[nH+]1 32769725 343103605 /nfs/dbraw/zinc/10/36/05/343103605.db2.gz TVXUQCJFOYJCIH-UHFFFAOYSA-N 1 1 181.239 0.522 20 0 ACADMO CC[C@H]1C[NH2+][C@H](C)CN1 33359055 343104225 /nfs/dbraw/zinc/10/42/25/343104225.db2.gz VXVCTVOKVWCZOF-RQJHMYQMSA-N 1 1 128.219 0.346 20 0 ACADMO C[N@@H+](CCO)CCc1cccnc1 34016915 343108797 /nfs/dbraw/zinc/10/87/97/343108797.db2.gz MTSUXCJMRUBSHN-UHFFFAOYSA-N 1 1 180.251 0.548 20 0 ACADMO C[C@H](N)C(C)(C)[NH3+] 34257474 343114860 /nfs/dbraw/zinc/11/48/60/343114860.db2.gz MIKNSPXOIZYKIT-BYPYZUCNSA-N 1 1 102.181 0.071 20 0 ACADMO CC[C@H](O)C[N@@H+]1CCNC[C@@H]1C 34355617 343117342 /nfs/dbraw/zinc/11/73/42/343117342.db2.gz ZOJQQNIXSJMBST-IUCAKERBSA-N 1 1 172.272 0.051 20 0 ACADMO CC[C@H](O)C[N@H+]1CCNC[C@@H]1C 34355617 343117343 /nfs/dbraw/zinc/11/73/43/343117343.db2.gz ZOJQQNIXSJMBST-IUCAKERBSA-N 1 1 172.272 0.051 20 0 ACADMO CC(C)[NH2+]C[C@H](C)N 34582243 343122593 /nfs/dbraw/zinc/12/25/93/343122593.db2.gz RUGMSNPOEXDQLW-LURJTMIESA-N 1 1 116.208 0.332 20 0 ACADMO C[C@H]1C[N@@H+](C)CCO1 34731598 343124388 /nfs/dbraw/zinc/12/43/88/343124388.db2.gz QKHJTYGUWNTBPG-LURJTMIESA-N 1 1 115.176 0.337 20 0 ACADMO CC[C@H](C)C(=O)N1CC[NH+](C)CC1 34934753 343126146 /nfs/dbraw/zinc/12/61/46/343126146.db2.gz MHKLKMWFCQDUPM-VIFPVBQESA-N 1 1 184.283 0.807 20 0 ACADMO C[C@@]1(N)C[NH2+]CC12CC2 35000046 343127193 /nfs/dbraw/zinc/12/71/93/343127193.db2.gz SRQMXARNYUNUBM-ZCFIWIBFSA-N 1 1 126.203 0.087 20 0 ACADMO C[C@H]1C[N@@H+](CCCO)C[C@@H](C)O1 35114074 343127883 /nfs/dbraw/zinc/12/78/83/343127883.db2.gz QPWCCVFFSASLDL-DTORHVGOSA-N 1 1 173.256 0.478 20 0 ACADMO C[N@@H+](CCO)CCc1ccccn1 35102042 343128045 /nfs/dbraw/zinc/12/80/45/343128045.db2.gz XKBDLUQAHMKDTC-UHFFFAOYSA-N 1 1 180.251 0.548 20 0 ACADMO C[C@H]1C[C@@H](C)C[N@@H+](CCO)C1 35118483 343128466 /nfs/dbraw/zinc/12/84/66/343128466.db2.gz OXTCNSACQOVPQK-DTORHVGOSA-N 1 1 157.257 0.957 20 0 ACADMO CC[C@@H]1C[N@@H+](CCCO)CCO1 35247946 343130738 /nfs/dbraw/zinc/13/07/38/343130738.db2.gz TXYUGGASCYJRGW-SECBINFHSA-N 1 1 173.256 0.480 20 0 ACADMO CC1(C)C[N@@H+](CCCO)CCO1 35248504 343130783 /nfs/dbraw/zinc/13/07/83/343130783.db2.gz RCHUSFOFHHSPBL-UHFFFAOYSA-N 1 1 173.256 0.480 20 0 ACADMO CC[C@H]1C[N@@H+](CCCO)CCO1 35247948 343130840 /nfs/dbraw/zinc/13/08/40/343130840.db2.gz TXYUGGASCYJRGW-VIFPVBQESA-N 1 1 173.256 0.480 20 0 ACADMO C[C@H]1C[N@@H+](CCCO)[C@H](C)CO1 35247919 343130935 /nfs/dbraw/zinc/13/09/35/343130935.db2.gz VTGCPPLIWBHIIV-BDAKNGLRSA-N 1 1 173.256 0.478 20 0 ACADMO COC(=O)CC[N@@H+](C)C1CC1 37081343 343158735 /nfs/dbraw/zinc/15/87/35/343158735.db2.gz ZEODCYKKKJVKKR-UHFFFAOYSA-N 1 1 157.213 0.644 20 0 ACADMO C[C@H]1C[N@@H+](CCCCO)C[C@@H](C)O1 35649754 343135108 /nfs/dbraw/zinc/13/51/08/343135108.db2.gz ZQXZGDBTCBDWHK-AOOOYVTPSA-N 1 1 187.283 0.868 20 0 ACADMO C[N@@H+](CCO)[C@@H]1CCSC1 35649638 343135227 /nfs/dbraw/zinc/13/52/27/343135227.db2.gz RHNDHMVHQMRDDD-SSDOTTSWSA-N 1 1 161.270 0.416 20 0 ACADMO C[C@H]1C[N@@H+](CCO)[C@H](C)CO1 35788945 343139615 /nfs/dbraw/zinc/13/96/15/343139615.db2.gz VAAQVQZFHVRSOT-SFYZADRCSA-N 1 1 159.229 0.088 20 0 ACADMO C[C@@H]1C[N@@H+](CCCCO)[C@H](C)CO1 35788933 343139637 /nfs/dbraw/zinc/13/96/37/343139637.db2.gz XRBIYUXIPXTAKS-NXEZZACHSA-N 1 1 187.283 0.868 20 0 ACADMO CC(C)NC[C@H]1CCC[NH2+]1 35822546 343139726 /nfs/dbraw/zinc/13/97/26/343139726.db2.gz MPYMCBUDLMNOGT-MRVPVSSYSA-N 1 1 142.246 0.736 20 0 ACADMO C[C@H]1C[N@@H+](CCCCO)[C@H](C)CO1 35788936 343139826 /nfs/dbraw/zinc/13/98/26/343139826.db2.gz XRBIYUXIPXTAKS-ZJUUUORDSA-N 1 1 187.283 0.868 20 0 ACADMO C[N@@H+](CCCO)CC1CC1 37903027 343179820 /nfs/dbraw/zinc/17/98/20/343179820.db2.gz ACZUNYLHIDHCPX-UHFFFAOYSA-N 1 1 143.230 0.711 20 0 ACADMO CC[C@H](O)C[N@@H+](CC)CCO 37900426 343179927 /nfs/dbraw/zinc/17/99/27/343179927.db2.gz NLVRGUUNRBNCGX-QMMMGPOBSA-N 1 1 161.245 0.072 20 0 ACADMO C[N@@H+](CCO)C1CCOCC1 36322062 343143723 /nfs/dbraw/zinc/14/37/23/343143723.db2.gz MOYWTODDISTFFQ-UHFFFAOYSA-N 1 1 159.229 0.090 20 0 ACADMO CC[C@@H]1COCC[N@H+]1CCCCO 36327604 343144479 /nfs/dbraw/zinc/14/44/79/343144479.db2.gz XLCFORPGBFMANT-SNVBAGLBSA-N 1 1 187.283 0.870 20 0 ACADMO CC[C@H]1COCC[N@H+]1CCCCO 36327605 343144494 /nfs/dbraw/zinc/14/44/94/343144494.db2.gz XLCFORPGBFMANT-JTQLQIEISA-N 1 1 187.283 0.870 20 0 ACADMO CC[C@@H]1COCC[N@H+]1CCCO 36327609 343144505 /nfs/dbraw/zinc/14/45/05/343144505.db2.gz JLJRGCRDFLUJGK-SECBINFHSA-N 1 1 173.256 0.480 20 0 ACADMO CC[NH+]1CCN(C[C@H]2CCCO2)CC1 36372862 343144513 /nfs/dbraw/zinc/14/45/13/343144513.db2.gz MRVPMWUQFMUHBS-LLVKDONJSA-N 1 1 198.310 0.803 20 0 ACADMO CC[NH+]1CCN(C[C@@H]2CCCO2)CC1 36372861 343144590 /nfs/dbraw/zinc/14/45/90/343144590.db2.gz MRVPMWUQFMUHBS-NSHDSACASA-N 1 1 198.310 0.803 20 0 ACADMO CC[C@H]1COCC[N@H+]1CCO 36327602 343144603 /nfs/dbraw/zinc/14/46/03/343144603.db2.gz WZVVQFAAQHGWED-QMMMGPOBSA-N 1 1 159.229 0.090 20 0 ACADMO C[N@@H+]1CCC[C@@]1(C)CN 36518881 343146822 /nfs/dbraw/zinc/14/68/22/343146822.db2.gz BEGAGOQBISEITR-ZETCQYMHSA-N 1 1 128.219 0.429 20 0 ACADMO C[N@H+]1CCC[C@@]1(C)CN 36518881 343146824 /nfs/dbraw/zinc/14/68/24/343146824.db2.gz BEGAGOQBISEITR-ZETCQYMHSA-N 1 1 128.219 0.429 20 0 ACADMO C[N@@H+]1CCC[C@]1(C)CN 36518879 343146900 /nfs/dbraw/zinc/14/69/00/343146900.db2.gz BEGAGOQBISEITR-SSDOTTSWSA-N 1 1 128.219 0.429 20 0 ACADMO C[N@H+]1CCC[C@]1(C)CN 36518879 343146902 /nfs/dbraw/zinc/14/69/02/343146902.db2.gz BEGAGOQBISEITR-SSDOTTSWSA-N 1 1 128.219 0.429 20 0 ACADMO CC[C@@H]1C[N@@H+](CCCCO)CCO1 36770581 343149950 /nfs/dbraw/zinc/14/99/50/343149950.db2.gz HGDDJHWTIOJZPS-SNVBAGLBSA-N 1 1 187.283 0.870 20 0 ACADMO CC[C@H]1C[N@@H+](CCCCO)CCO1 36770582 343150036 /nfs/dbraw/zinc/15/00/36/343150036.db2.gz HGDDJHWTIOJZPS-JTQLQIEISA-N 1 1 187.283 0.870 20 0 ACADMO CC(C)[C@@H](C)[N@@H+](C)CCN 36786671 343150435 /nfs/dbraw/zinc/15/04/35/343150435.db2.gz KVXNHHRZKSCKJO-MRVPVSSYSA-N 1 1 144.262 0.921 20 0 ACADMO CC(C)[C@@H](C)N(C)CC[NH3+] 36786671 343150437 /nfs/dbraw/zinc/15/04/37/343150437.db2.gz KVXNHHRZKSCKJO-MRVPVSSYSA-N 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[NH3+][C@@H]1CN(CC2CC2)CC[C@H]1F 662321656 409717160 /nfs/dbraw/zinc/71/71/60/409717160.db2.gz CKWHQZLNUWSAHY-RKDXNWHRSA-N 1 1 172.247 0.768 20 0 ACADMO COC[C@@H](C)[N@@H+]1CC[C@@H](F)[C@H](N)C1 662325588 409717568 /nfs/dbraw/zinc/71/75/68/409717568.db2.gz MNKHGYKYCDAZHJ-IWSPIJDZSA-N 1 1 190.262 0.392 20 0 ACADMO COC[C@@H](C)[N@H+]1CC[C@@H](F)[C@H](N)C1 662325588 409717579 /nfs/dbraw/zinc/71/75/79/409717579.db2.gz MNKHGYKYCDAZHJ-IWSPIJDZSA-N 1 1 190.262 0.392 20 0 ACADMO CN(CCC[NH3+])CC1=CCSC1 662326805 409717818 /nfs/dbraw/zinc/71/78/18/409717818.db2.gz CMJIIAFFWCQWAA-UHFFFAOYSA-N 1 1 186.324 0.940 20 0 ACADMO CC[N@@H+](CC1(C)COC1)[C@H](C)CO 308402074 409718103 /nfs/dbraw/zinc/71/81/03/409718103.db2.gz JBDYUDPJXCRQNP-SECBINFHSA-N 1 1 187.283 0.726 20 0 ACADMO CC[C@H](OC)c1nc(C[NH3+])no1 308407001 409718551 /nfs/dbraw/zinc/71/85/51/409718551.db2.gz MMGBKFTWDMSFPC-YFKPBYRVSA-N 1 1 171.200 0.626 20 0 ACADMO CC[C@@H](OC)c1nc(C[NH3+])no1 308406999 409719013 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196.254 0.105 20 0 ACADMO CCOCCN1CCC(C)([NH3+])CC1 308658649 409746953 /nfs/dbraw/zinc/74/69/53/409746953.db2.gz PBFZFCSYXKOUNZ-UHFFFAOYSA-N 1 1 186.299 0.836 20 0 ACADMO CC[C@H]([NH3+])C(=O)N(C)Cc1cnc[nH]1 662585937 409747132 /nfs/dbraw/zinc/74/71/32/409747132.db2.gz MOITWYSTMMVFPG-QMMMGPOBSA-N 1 1 196.254 0.105 20 0 ACADMO COCC(C)(C)C[N@@H+](C)CCC[NH3+] 308655924 409747255 /nfs/dbraw/zinc/74/72/55/409747255.db2.gz ODEIOVDCDLXHSC-UHFFFAOYSA-N 1 1 188.315 0.940 20 0 ACADMO Cc1cn[nH]c1C[NH2+]C[C@H](C)N(C)C 308650652 409747392 /nfs/dbraw/zinc/74/73/92/409747392.db2.gz KGBCBWFYGGLSEM-VIFPVBQESA-N 1 1 196.298 0.758 20 0 ACADMO CC[N@@H+](C[C@H](C)N)C[C@@H]1CCOC1 308651148 409748314 /nfs/dbraw/zinc/74/83/14/409748314.db2.gz KNWWNLNZQSOQQK-UWVGGRQHSA-N 1 1 186.299 0.692 20 0 ACADMO CCN(C[C@H](C)[NH3+])C[C@@H]1CCOC1 308651148 409748317 /nfs/dbraw/zinc/74/83/17/409748317.db2.gz KNWWNLNZQSOQQK-UWVGGRQHSA-N 1 1 186.299 0.692 20 0 ACADMO C[C@H](N)C[N@H+](CCCCO)C1CC1 308674809 409749588 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409764145 /nfs/dbraw/zinc/76/41/45/409764145.db2.gz MGMFDIPYBWMKEA-ZJUUUORDSA-N 1 1 198.310 0.835 20 0 ACADMO C[C@@H](N)C[N@H+](C[C@@H]1CCOC1)C1CC1 308995082 409764155 /nfs/dbraw/zinc/76/41/55/409764155.db2.gz MGMFDIPYBWMKEA-ZJUUUORDSA-N 1 1 198.310 0.835 20 0 ACADMO C[C@@H](N)C[N@@H+](C[C@@H]1CCOC1)C1CC1 308995082 409764159 /nfs/dbraw/zinc/76/41/59/409764159.db2.gz MGMFDIPYBWMKEA-ZJUUUORDSA-N 1 1 198.310 0.835 20 0 ACADMO C[C@@H]([NH3+])CN(C[C@H]1CCOC1)C1CC1 308995076 409764628 /nfs/dbraw/zinc/76/46/28/409764628.db2.gz MGMFDIPYBWMKEA-NXEZZACHSA-N 1 1 198.310 0.835 20 0 ACADMO C[C@@H](N)C[N@H+](C[C@H]1CCOC1)C1CC1 308995076 409764631 /nfs/dbraw/zinc/76/46/31/409764631.db2.gz MGMFDIPYBWMKEA-NXEZZACHSA-N 1 1 198.310 0.835 20 0 ACADMO C[C@@H](N)C[N@@H+](C[C@H]1CCOC1)C1CC1 308995076 409764637 /nfs/dbraw/zinc/76/46/37/409764637.db2.gz MGMFDIPYBWMKEA-NXEZZACHSA-N 1 1 198.310 0.835 20 0 ACADMO C[C@H](N)C[NH2+]C1(C(N)=O)CCCCC1 309021526 409767288 /nfs/dbraw/zinc/76/72/88/409767288.db2.gz XKRGSMHHLRSAGT-QMMMGPOBSA-N 1 1 199.298 0.111 20 0 ACADMO NC1(C[NH2+]CC2CCOCC2)CCC1 309074901 409767409 /nfs/dbraw/zinc/76/74/09/409767409.db2.gz IZGJQBOPBNRVJL-UHFFFAOYSA-N 1 1 198.310 0.884 20 0 ACADMO C[C@@H](N)C[NH2+]C1(C(N)=O)CCCCC1 309021524 409767463 /nfs/dbraw/zinc/76/74/63/409767463.db2.gz XKRGSMHHLRSAGT-MRVPVSSYSA-N 1 1 199.298 0.111 20 0 ACADMO Cc1cc(CNC(=O)CCC[NH3+])n[nH]1 309085914 409768307 /nfs/dbraw/zinc/76/83/07/409768307.db2.gz XMDVRTUVKROGID-UHFFFAOYSA-N 1 1 196.254 0.073 20 0 ACADMO [NH3+]Cc1noc(CCCF)n1 663250995 409774025 /nfs/dbraw/zinc/77/40/25/409774025.db2.gz GWCKPUJXEADSDY-UHFFFAOYSA-N 1 1 159.164 0.430 20 0 ACADMO CCn1cnc(-c2nc(C[NH3+])no2)c1 663250985 409774628 /nfs/dbraw/zinc/77/46/28/409774628.db2.gz GLHKCPFQYVCNRE-UHFFFAOYSA-N 1 1 193.210 0.412 20 0 ACADMO Cc1cc(CO)cc(NCCO)[nH+]1 663314494 409778082 /nfs/dbraw/zinc/77/80/82/409778082.db2.gz IOCZQQUZRXNHIJ-UHFFFAOYSA-N 1 1 182.223 0.287 20 0 ACADMO COCC1([N@@H+](C)CC[C@@H](C)O)CC1 663453083 409779889 /nfs/dbraw/zinc/77/98/89/409779889.db2.gz SJJDXARKRSJONQ-SECBINFHSA-N 1 1 187.283 0.868 20 0 ACADMO COCC1([N@@H+](C)CC[C@H](C)O)CC1 663453084 409780737 /nfs/dbraw/zinc/78/07/37/409780737.db2.gz SJJDXARKRSJONQ-VIFPVBQESA-N 1 1 187.283 0.868 20 0 ACADMO CC(C)CC[N@H+]1C[C@@H](O)[C@H](CO)C1 316022496 409780911 /nfs/dbraw/zinc/78/09/11/409780911.db2.gz BTLZSAGTKXZEBV-VHSXEESVSA-N 1 1 187.283 0.318 20 0 ACADMO CC(C)CC[N@H+]1C[C@@H](O)[C@@H](CO)C1 316022494 409782025 /nfs/dbraw/zinc/78/20/25/409782025.db2.gz BTLZSAGTKXZEBV-NXEZZACHSA-N 1 1 187.283 0.318 20 0 ACADMO Cn1cncc1CCC[N@@H+](C)CCO 314087007 409782779 /nfs/dbraw/zinc/78/27/79/409782779.db2.gz ZBURMICEULDBKP-UHFFFAOYSA-N 1 1 197.282 0.277 20 0 ACADMO CC(C)CC[N@@H+]1C[C@@H](CO)[C@@H](O)C1 316022495 409782831 /nfs/dbraw/zinc/78/28/31/409782831.db2.gz BTLZSAGTKXZEBV-UWVGGRQHSA-N 1 1 187.283 0.318 20 0 ACADMO CC(C)CC[N@H+]1C[C@H](O)[C@@H](CO)C1 316022497 409783017 /nfs/dbraw/zinc/78/30/17/409783017.db2.gz BTLZSAGTKXZEBV-ZJUUUORDSA-N 1 1 187.283 0.318 20 0 ACADMO CO[C@@H](C)C[NH2+][C@@H]1CCC[C@H]1N 665244018 409860429 /nfs/dbraw/zinc/86/04/29/409860429.db2.gz DYUQAPCCSWHUCS-DJLDLDEBSA-N 1 1 172.272 0.491 20 0 ACADMO CC[C@H](C)C[N@@H+]1C[C@@H](CO)[C@@H](O)C1 316348777 409783961 /nfs/dbraw/zinc/78/39/61/409783961.db2.gz IYBHAOJOJMUPGN-GUBZILKMSA-N 1 1 187.283 0.318 20 0 ACADMO CCCCC[N@@H+]1C[C@@H](CO)[C@@H](O)C1 316309756 409784193 /nfs/dbraw/zinc/78/41/93/409784193.db2.gz FPNDBQRDDPTFLN-UWVGGRQHSA-N 1 1 187.283 0.462 20 0 ACADMO CC[C@H](C)C[N@H+]1C[C@@H](O)[C@@H](CO)C1 316348779 409784384 /nfs/dbraw/zinc/78/43/84/409784384.db2.gz IYBHAOJOJMUPGN-IVZWLZJFSA-N 1 1 187.283 0.318 20 0 ACADMO CC[C@H](C)C[N@H+]1C[C@H](O)[C@@H](CO)C1 316348775 409784401 /nfs/dbraw/zinc/78/44/01/409784401.db2.gz IYBHAOJOJMUPGN-AEJSXWLSSA-N 1 1 187.283 0.318 20 0 ACADMO C[C@@H]1CN(C)CC[N@H+]1C[C@H]1CCCO1 334204717 409787260 /nfs/dbraw/zinc/78/72/60/409787260.db2.gz SRKYPSUHHKOVFP-GHMZBOCLSA-N 1 1 198.310 0.801 20 0 ACADMO C[C@@H]1C[N@H+](C)CCN1C[C@H]1CCCO1 334204717 409787264 /nfs/dbraw/zinc/78/72/64/409787264.db2.gz SRKYPSUHHKOVFP-GHMZBOCLSA-N 1 1 198.310 0.801 20 0 ACADMO C[C@@H]1C[N@@H+](C)CCN1C[C@H]1CCCO1 334204717 409787268 /nfs/dbraw/zinc/78/72/68/409787268.db2.gz SRKYPSUHHKOVFP-GHMZBOCLSA-N 1 1 198.310 0.801 20 0 ACADMO CNC[C@H](C)[NH2+]C1CCOCC1 663509131 409788452 /nfs/dbraw/zinc/78/84/52/409788452.db2.gz HCEFSZMUWSCHNQ-QMMMGPOBSA-N 1 1 172.272 0.363 20 0 ACADMO C[NH2+]C[C@H](C)NC1CCOCC1 663509131 409788459 /nfs/dbraw/zinc/78/84/59/409788459.db2.gz HCEFSZMUWSCHNQ-QMMMGPOBSA-N 1 1 172.272 0.363 20 0 ACADMO CNC[C@@H](C)[NH2+]CC(C)(C)COC 663509993 409788511 /nfs/dbraw/zinc/78/85/11/409788511.db2.gz BURXFTPHVABLPL-SECBINFHSA-N 1 1 188.315 0.857 20 0 ACADMO C[NH2+]C[C@@H](C)NCC(C)(C)COC 663509993 409788516 /nfs/dbraw/zinc/78/85/16/409788516.db2.gz BURXFTPHVABLPL-SECBINFHSA-N 1 1 188.315 0.857 20 0 ACADMO CNC[C@@H](C)[NH2+]C1CCOCC1 663509130 409788591 /nfs/dbraw/zinc/78/85/91/409788591.db2.gz HCEFSZMUWSCHNQ-MRVPVSSYSA-N 1 1 172.272 0.363 20 0 ACADMO C[NH2+]C[C@@H](C)NC1CCOCC1 663509130 409788599 /nfs/dbraw/zinc/78/85/99/409788599.db2.gz HCEFSZMUWSCHNQ-MRVPVSSYSA-N 1 1 172.272 0.363 20 0 ACADMO CNC[C@@H](C)[NH2+]C1CC(C)C1 663513415 409789066 /nfs/dbraw/zinc/78/90/66/409789066.db2.gz JSZVPOSDNRSTIJ-QJAFJHJLSA-N 1 1 156.273 0.982 20 0 ACADMO CNC[C@H](C)[NH2+]CC(C)(C)COC 663509994 409789170 /nfs/dbraw/zinc/78/91/70/409789170.db2.gz BURXFTPHVABLPL-VIFPVBQESA-N 1 1 188.315 0.857 20 0 ACADMO C[NH2+]C[C@H](C)NCC(C)(C)COC 663509994 409789175 /nfs/dbraw/zinc/78/91/75/409789175.db2.gz BURXFTPHVABLPL-VIFPVBQESA-N 1 1 188.315 0.857 20 0 ACADMO CNC[C@H](C)[NH2+][C@@H]1CCO[C@H]1C 663511653 409789192 /nfs/dbraw/zinc/78/91/92/409789192.db2.gz XWGWXNQMSMALHH-XHNCKOQMSA-N 1 1 172.272 0.361 20 0 ACADMO CNC[C@H](C)[NH2+][C@@H]1CCO[C@@H]1C 663511651 409790306 /nfs/dbraw/zinc/79/03/06/409790306.db2.gz XWGWXNQMSMALHH-DJLDLDEBSA-N 1 1 172.272 0.361 20 0 ACADMO CNC[C@H](C)[NH2+]C1CC(C)C1 663513413 409790850 /nfs/dbraw/zinc/79/08/50/409790850.db2.gz JSZVPOSDNRSTIJ-MGURRDGZSA-N 1 1 156.273 0.982 20 0 ACADMO CNC[C@H](C)[NH2+][C@H]1CCO[C@@H]1C 663511656 409790886 /nfs/dbraw/zinc/79/08/86/409790886.db2.gz XWGWXNQMSMALHH-YIZRAAEISA-N 1 1 172.272 0.361 20 0 ACADMO CNC[C@H](C)[NH2+][C@H]1CCO[C@H]1C 663511648 409791093 /nfs/dbraw/zinc/79/10/93/409791093.db2.gz XWGWXNQMSMALHH-CIUDSAMLSA-N 1 1 172.272 0.361 20 0 ACADMO CNC[C@H](C)[NH2+][C@H]1CCCOCC1 663514995 409791750 /nfs/dbraw/zinc/79/17/50/409791750.db2.gz XQWLVHBLVIBTIP-UWVGGRQHSA-N 1 1 186.299 0.753 20 0 ACADMO CNC[C@H](C)[NH2+][C@@H](C)Cn1cccn1 663514200 409791975 /nfs/dbraw/zinc/79/19/75/409791975.db2.gz OVXCDZOLXWXTIH-UWVGGRQHSA-N 1 1 196.298 0.469 20 0 ACADMO CNC[C@@H](C)[NH2+][C@H](C)Cn1cccn1 663514199 409792440 /nfs/dbraw/zinc/79/24/40/409792440.db2.gz OVXCDZOLXWXTIH-NXEZZACHSA-N 1 1 196.298 0.469 20 0 ACADMO CNC[C@@H](C)[NH2+][C@@H](C)Cn1cccn1 663514202 409792469 /nfs/dbraw/zinc/79/24/69/409792469.db2.gz 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663514205 409793752 /nfs/dbraw/zinc/79/37/52/409793752.db2.gz OXUWZMHQRCLRLT-IUCAKERBSA-N 1 1 174.288 0.609 20 0 ACADMO CNC[C@@H](C)[NH2+][C@@H]1CCCOCC1 663514994 409794000 /nfs/dbraw/zinc/79/40/00/409794000.db2.gz XQWLVHBLVIBTIP-NXEZZACHSA-N 1 1 186.299 0.753 20 0 ACADMO CC(C)(O)C[N@H+]1CC[C@](O)(C2CC2)C1 335937766 409794201 /nfs/dbraw/zinc/79/42/01/409794201.db2.gz NULFDNBUXHRZLU-LLVKDONJSA-N 1 1 199.294 0.604 20 0 ACADMO C[C@@H]1COCC[N@@H+]1CCn1ccnc1 336183792 409794657 /nfs/dbraw/zinc/79/46/57/409794657.db2.gz VBYWKLVQLFHOTL-SNVBAGLBSA-N 1 1 195.266 0.604 20 0 ACADMO C[C@@H]1COCC[N@H+]1CCn1ccnc1 336183792 409794663 /nfs/dbraw/zinc/79/46/63/409794663.db2.gz VBYWKLVQLFHOTL-SNVBAGLBSA-N 1 1 195.266 0.604 20 0 ACADMO CC(C)(O)C[N@H+]1CC[C@@](O)(C2CC2)C1 335937767 409795853 /nfs/dbraw/zinc/79/58/53/409795853.db2.gz NULFDNBUXHRZLU-NSHDSACASA-N 1 1 199.294 0.604 20 0 ACADMO C[C@H](O)CC[N@H+]1CCC[C@]1(C)CO 663832137 409797359 /nfs/dbraw/zinc/79/73/59/409797359.db2.gz 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