smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(CC)[NH2+][C@@H](CC)C(F)(F)F 379363319 538367521 /nfs/dbraw/zinc/36/75/21/538367521.db2.gz JQLXIOHRQPPKSC-QMMMGPOBSA-N 1 2 197.244 3.106 10 0 AGAELO CCC[C@@H](C)[NH2+][C@@H](CC)C(F)(F)F 388577420 538433135 /nfs/dbraw/zinc/43/31/35/538433135.db2.gz CDVDFBTWTMKPJC-SFYZADRCSA-N 1 2 197.244 3.106 10 0 AGAELO Nc1cccc(C=C2CCCCC2)[nH+]1 675079386 541353180 /nfs/dbraw/zinc/35/31/80/541353180.db2.gz FRGMPTIAORCCEH-UHFFFAOYSA-N 1 2 188.274 3.011 10 0 AGAELO CC[C@@H](C)C[C@@]([NH3+])(CC)C(F)(F)F 82670795 572083377 /nfs/dbraw/zinc/08/33/77/572083377.db2.gz CVSJALZCTPWBCC-SFYZADRCSA-N 1 2 197.244 3.092 10 0 AGAELO CCC[NH2+][C@H](C)c1cccc(S)c1 82761765 572100572 /nfs/dbraw/zinc/10/05/72/572100572.db2.gz YSAWQSIRHPIZCZ-SECBINFHSA-N 1 2 195.331 3.036 10 0 AGAELO CCc1c[nH+]c2c(c1)CC[C@@H](C)[C@H]2C 49806507 572811292 /nfs/dbraw/zinc/81/12/92/572811292.db2.gz GFXIHPWIZUROKH-NXEZZACHSA-N 1 2 189.302 3.330 10 0 AGAELO CCc1c[nH+]c2c(c1)C[C@@H](C)[C@@H](C)C2 49806515 572811332 /nfs/dbraw/zinc/81/13/32/572811332.db2.gz AWFLKWBYMHXWFY-ZJUUUORDSA-N 1 2 189.302 3.015 10 0 AGAELO CC[C@@H]([NH2+]OCC(C)C)C1CCCC1 387521391 573113664 /nfs/dbraw/zinc/11/36/64/573113664.db2.gz HWTXBXWVYJMMHD-GFCCVEGCSA-N 1 2 199.338 3.132 10 0 AGAELO Cc1cccc(-c2[nH]c(C)[nH+]c2C)c1 258538246 573146830 /nfs/dbraw/zinc/14/68/30/573146830.db2.gz JIBLSADPSLWBKT-UHFFFAOYSA-N 1 2 186.258 3.002 10 0 AGAELO CC[C@H](C)[C@@H](C)[NH2+]c1ccc(O)cc1 37131686 571697190 /nfs/dbraw/zinc/69/71/90/571697190.db2.gz BRHDCRAFSSMRNS-VHSXEESVSA-N 1 2 193.290 3.239 10 0 AGAELO CC[C@]1(C)[NH2+]c2ccc(O)cc2[C@@H]1C 258052275 573531529 /nfs/dbraw/zinc/53/15/29/573531529.db2.gz FTOOTVWCLLNYQY-UFBFGSQYSA-N 1 2 191.274 3.090 10 0 AGAELO Cc1ccc(Oc2cc[nH+]cc2C)cc1 308840633 573026980 /nfs/dbraw/zinc/02/69/80/573026980.db2.gz NFVCUFWSSBFOHH-UHFFFAOYSA-N 1 2 199.253 3.491 10 0 AGAELO CC(C)Oc1cc[nH+]c2ccccc12 197254910 573250751 /nfs/dbraw/zinc/25/07/51/573250751.db2.gz RXXGWCLPRJOXOB-UHFFFAOYSA-N 1 2 187.242 3.022 10 0 AGAELO CCCCCC[N@H+](CC)CC(F)F 308363236 573361344 /nfs/dbraw/zinc/36/13/44/573361344.db2.gz MVOHUTLGUFDBHF-UHFFFAOYSA-N 1 2 193.281 3.154 10 0 AGAELO CCCCCC[N@@H+](CC)CC(F)F 308363236 573361351 /nfs/dbraw/zinc/36/13/51/573361351.db2.gz MVOHUTLGUFDBHF-UHFFFAOYSA-N 1 2 193.281 3.154 10 0 AGAELO CCC[C@@H]([NH2+]OC1CCCC1)C1CC1 308585873 573442319 /nfs/dbraw/zinc/44/23/19/573442319.db2.gz MCSUSZOPFTZDSX-GFCCVEGCSA-N 1 2 197.322 3.029 10 0 AGAELO Cc1ccc(Nc2cccc[nH+]2)cc1 2510459 573481012 /nfs/dbraw/zinc/48/10/12/573481012.db2.gz CKCDXUMOIWFAQJ-UHFFFAOYSA-N 1 2 184.242 3.134 10 0 AGAELO COc1ccc2c(c1)[C@@H](C)C[C@@H](C)[NH2+]2 257826771 573523633 /nfs/dbraw/zinc/52/36/33/573523633.db2.gz HPMQSGXVIKFUBO-DTWKUNHWSA-N 1 2 191.274 3.003 10 0 AGAELO CC[C@@H](C)C[C@@H](CC)Nc1c[nH]c[nH+]1 308618918 573544429 /nfs/dbraw/zinc/54/44/29/573544429.db2.gz SLOBJOMIZFRXQL-NXEZZACHSA-N 1 2 195.310 3.036 10 0 AGAELO CCCCC[NH2+]c1ccc(N)c(F)c1 258849504 573659478 /nfs/dbraw/zinc/65/94/78/573659478.db2.gz BFNSQBJPDCRCKS-UHFFFAOYSA-N 1 2 196.269 3.010 10 0 AGAELO CCc1ccc2[nH]c(C3CC3)[nH+]c2c1 124964294 573725244 /nfs/dbraw/zinc/72/52/44/573725244.db2.gz QJNDWKCRNFTGBG-UHFFFAOYSA-N 1 2 186.258 3.003 10 0 AGAELO CCc1ccc2[nH+]c(C3CC3)[nH]c2c1 124964294 573725248 /nfs/dbraw/zinc/72/52/48/573725248.db2.gz QJNDWKCRNFTGBG-UHFFFAOYSA-N 1 2 186.258 3.003 10 0 AGAELO Cc1[nH+]c2c(C(C)C)cccc2n1C 76209749 573799637 /nfs/dbraw/zinc/79/96/37/573799637.db2.gz NOGDHJCMDJSYDG-UHFFFAOYSA-N 1 2 188.274 3.005 10 0 AGAELO Cc1ccc2[nH]c(C(C)C)[nH+]c2c1C 76211233 573799908 /nfs/dbraw/zinc/79/99/08/573799908.db2.gz FODUXTGFCBMMDN-UHFFFAOYSA-N 1 2 188.274 3.303 10 0 AGAELO Cc1ccc2[nH+]c(C(C)C)[nH]c2c1C 76211233 573799913 /nfs/dbraw/zinc/79/99/13/573799913.db2.gz FODUXTGFCBMMDN-UHFFFAOYSA-N 1 2 188.274 3.303 10 0 AGAELO CCCCc1ccc2[nH]c(C)[nH+]c2c1 76209566 573800210 /nfs/dbraw/zinc/80/02/10/573800210.db2.gz IIXAYSVKVSNHOA-UHFFFAOYSA-N 1 2 188.274 3.214 10 0 AGAELO CCCCc1ccc2[nH+]c(C)[nH]c2c1 76209566 573800219 /nfs/dbraw/zinc/80/02/19/573800219.db2.gz IIXAYSVKVSNHOA-UHFFFAOYSA-N 1 2 188.274 3.214 10 0 AGAELO Cc1ccc2c(c1)[nH+]c(C)n2C(C)C 76210373 573800891 /nfs/dbraw/zinc/80/08/91/573800891.db2.gz NHNJFBJWAQAFDX-UHFFFAOYSA-N 1 2 188.274 3.234 10 0 AGAELO Cc1ccc(C)c2c1[nH+]cn2C(C)C 76208591 573800799 /nfs/dbraw/zinc/80/07/99/573800799.db2.gz KJWRYKDBFAYRFX-UHFFFAOYSA-N 1 2 188.274 3.234 10 0 AGAELO CCc1ccc2[nH]c(C(C)C)[nH+]c2c1 76211227 573802078 /nfs/dbraw/zinc/80/20/78/573802078.db2.gz JAHMICRJTXGZHM-UHFFFAOYSA-N 1 2 188.274 3.249 10 0 AGAELO CCc1ccc2[nH+]c(C(C)C)[nH]c2c1 76211227 573802086 /nfs/dbraw/zinc/80/20/86/573802086.db2.gz JAHMICRJTXGZHM-UHFFFAOYSA-N 1 2 188.274 3.249 10 0 AGAELO CC[N@H+](C)c1c(C)c(C)cc(C)c1C 258957274 573806072 /nfs/dbraw/zinc/80/60/72/573806072.db2.gz AKJVNEMPTHDWRM-UHFFFAOYSA-N 1 2 191.318 3.376 10 0 AGAELO CC[N@@H+](C)c1c(C)c(C)cc(C)c1C 258957274 573806076 /nfs/dbraw/zinc/80/60/76/573806076.db2.gz AKJVNEMPTHDWRM-UHFFFAOYSA-N 1 2 191.318 3.376 10 0 AGAELO CC(C)Oc1cccc2cc[nH+]cc12 238159493 573845806 /nfs/dbraw/zinc/84/58/06/573845806.db2.gz PLMZTRHKZJARBO-UHFFFAOYSA-N 1 2 187.242 3.022 10 0 AGAELO CC(C)(C)[C@@H]1C=CC=Cc2[nH+]c[nH]c21 238150219 573849439 /nfs/dbraw/zinc/84/94/39/573849439.db2.gz YPTIAUXHHQSWHY-SECBINFHSA-N 1 2 188.274 3.122 10 0 AGAELO C[NH2+]Sc1ccc(C(C)(C)C)cc1 259212763 573850766 /nfs/dbraw/zinc/85/07/66/573850766.db2.gz LNCFKPXUFWDSGM-UHFFFAOYSA-N 1 2 195.331 3.211 10 0 AGAELO CC(C)(C)[C@@H]1CCCCc2[nH+]c[nH]c21 238153387 573850887 /nfs/dbraw/zinc/85/08/87/573850887.db2.gz ROGSHVJRIQQWEO-SECBINFHSA-N 1 2 192.306 3.266 10 0 AGAELO Cc1cc[nH+]c(C[C@@H]2C=CCCC2)c1 238541824 573854829 /nfs/dbraw/zinc/85/48/29/573854829.db2.gz LLXBJPLNRPBGSZ-GFCCVEGCSA-N 1 2 187.286 3.289 10 0 AGAELO Cc1cc[nH+]c(C[C@H]2C=CCCC2)c1 238541766 573856696 /nfs/dbraw/zinc/85/66/96/573856696.db2.gz LLXBJPLNRPBGSZ-LBPRGKRZSA-N 1 2 187.286 3.289 10 0 AGAELO CC1=CC(C)=[NH+][C@]1(C)c1ccccc1 197113426 573893812 /nfs/dbraw/zinc/89/38/12/573893812.db2.gz LPKOIWVGGLDBBI-ZDUSSCGKSA-N 1 2 185.270 3.323 10 0 AGAELO CC[N@H+](C)c1ccc(C)c(C)c1C 259022026 573936756 /nfs/dbraw/zinc/93/67/56/573936756.db2.gz HEPCQLWTMIFOHN-UHFFFAOYSA-N 1 2 177.291 3.068 10 0 AGAELO CC[N@@H+](C)c1ccc(C)c(C)c1C 259022026 573936760 /nfs/dbraw/zinc/93/67/60/573936760.db2.gz HEPCQLWTMIFOHN-UHFFFAOYSA-N 1 2 177.291 3.068 10 0 AGAELO Cc1cc(C)c(-c2[nH]cc[nH+]2)c(C)c1 104397651 573975301 /nfs/dbraw/zinc/97/53/01/573975301.db2.gz NGMRULRGOWFABN-UHFFFAOYSA-N 1 2 186.258 3.002 10 0 AGAELO Cc1ccc([NH+]2CCC(C)CC2)cc1 82050825 573985933 /nfs/dbraw/zinc/98/59/33/573985933.db2.gz YMKCHVDAAZJDTM-UHFFFAOYSA-N 1 2 189.302 3.231 10 0 AGAELO Cc1ccc(Cl)cc1-c1[nH]cc[nH+]1 104465531 573993027 /nfs/dbraw/zinc/99/30/27/573993027.db2.gz ZWFJTPRARNQOEX-UHFFFAOYSA-N 1 2 192.649 3.039 10 0 AGAELO CCCCC[C@@H](C)Nc1cccc[nH+]1 49099585 574021888 /nfs/dbraw/zinc/02/18/88/574021888.db2.gz JICVVWAOLBGQOL-LLVKDONJSA-N 1 2 192.306 3.462 10 0 AGAELO Cc1ccc(Oc2cc[nH+]cc2)cc1 113241510 574047571 /nfs/dbraw/zinc/04/75/71/574047571.db2.gz SOHVMBQOQNOYCV-UHFFFAOYSA-N 1 2 185.226 3.182 10 0 AGAELO Cc1cc(NCC(C)(C)C)c[nH+]c1C 1161639253 760819019 /nfs/dbraw/zinc/81/90/19/760819019.db2.gz NHUUTBXLUGQZDU-UHFFFAOYSA-N 1 2 192.306 3.156 10 0 AGAELO CCCCCC[N@@H+]1OC2CCC1CC2 1175486722 761401790 /nfs/dbraw/zinc/40/17/90/761401790.db2.gz YGASCVBYMGLDMN-UHFFFAOYSA-N 1 2 197.322 3.125 10 0 AGAELO CCCCCC[N@H+]1OC2CCC1CC2 1175486722 761401805 /nfs/dbraw/zinc/40/18/05/761401805.db2.gz YGASCVBYMGLDMN-UHFFFAOYSA-N 1 2 197.322 3.125 10 0 AGAELO CCC(CC)Nc1c[nH+]c(C)c(C)c1 1183527891 761549558 /nfs/dbraw/zinc/54/95/58/761549558.db2.gz XWCFQLRBTPDXLU-UHFFFAOYSA-N 1 2 192.306 3.299 10 0 AGAELO CCc1[nH]c2cc(Cl)c(C)cc2[nH+]1 1250425641 767051222 /nfs/dbraw/zinc/05/12/22/767051222.db2.gz LOKRJBULJOFNBG-UHFFFAOYSA-N 1 2 194.665 3.087 10 0 AGAELO Cc1cc(Cc2ccccc2)cc(C)[nH+]1 39194016 1169082363 /nfs/dbraw/zinc/08/23/63/1169082363.db2.gz MPBOXQBEXZMRLQ-UHFFFAOYSA-N 1 2 197.281 3.289 10 0 AGAELO CCc1ccc[nH+]c1Nc1ccccc1 39198876 1169083292 /nfs/dbraw/zinc/08/32/92/1169083292.db2.gz QRCIBGNOWUPBOM-UHFFFAOYSA-N 1 2 198.269 3.388 10 0 AGAELO CC[C@H](C)c1ccc2[nH]c(C)[nH+]c2c1 95924006 1169128587 /nfs/dbraw/zinc/12/85/87/1169128587.db2.gz ZTNDATOLCMJXFK-QMMMGPOBSA-N 1 2 188.274 3.385 10 0 AGAELO CC[C@@H](C)c1ccc2[nH]c(C)[nH+]c2c1 95924005 1169129888 /nfs/dbraw/zinc/12/98/88/1169129888.db2.gz ZTNDATOLCMJXFK-MRVPVSSYSA-N 1 2 188.274 3.385 10 0 AGAELO Cc1ccccc1Nc1[nH+]cccc1C 136984957 1169195364 /nfs/dbraw/zinc/19/53/64/1169195364.db2.gz CCTKPIXGMDSWON-UHFFFAOYSA-N 1 2 198.269 3.442 10 0 AGAELO Cc1cc(-c2ccc(O)cc2)cc(C)[nH+]1 141680122 1169206606 /nfs/dbraw/zinc/20/66/06/1169206606.db2.gz XUQNKPXCSHCQSU-UHFFFAOYSA-N 1 2 199.253 3.071 10 0 AGAELO CCCc1[nH]c2c(C)c(C)ccc2[nH+]1 143436529 1169212382 /nfs/dbraw/zinc/21/23/82/1169212382.db2.gz MLWWSZKEKXMDMU-UHFFFAOYSA-N 1 2 188.274 3.132 10 0 AGAELO Cc1cc(-c2cccc(O)c2)cc(C)[nH+]1 144420370 1169220669 /nfs/dbraw/zinc/22/06/69/1169220669.db2.gz ABQHUTCXNBHDQO-UHFFFAOYSA-N 1 2 199.253 3.071 10 0 AGAELO CC1CCC(Oc2cc[nH+]cc2)CC1 224239667 1169366278 /nfs/dbraw/zinc/36/62/78/1169366278.db2.gz DLXHFXHCVCYSNS-UHFFFAOYSA-N 1 2 191.274 3.039 10 0 AGAELO Cc1[nH]c2ccc(CC(C)C)cc2[nH+]1 230496879 1169399332 /nfs/dbraw/zinc/39/93/32/1169399332.db2.gz JKNXYYRTZSIIPU-UHFFFAOYSA-N 1 2 188.274 3.070 10 0 AGAELO CCCCC[C@H](C)[N@H+](C)CC(F)F 308481029 1169550754 /nfs/dbraw/zinc/55/07/54/1169550754.db2.gz NFXDUIMSGXYIFH-VIFPVBQESA-N 1 2 193.281 3.152 10 0 AGAELO CCCCC[C@H](C)[N@@H+](C)CC(F)F 308481029 1169550760 /nfs/dbraw/zinc/55/07/60/1169550760.db2.gz NFXDUIMSGXYIFH-VIFPVBQESA-N 1 2 193.281 3.152 10 0 AGAELO CCCCC[C@@H](C)[N@H+](C)CC(F)F 308481028 1169550794 /nfs/dbraw/zinc/55/07/94/1169550794.db2.gz NFXDUIMSGXYIFH-SECBINFHSA-N 1 2 193.281 3.152 10 0 AGAELO CCCCC[C@@H](C)[N@@H+](C)CC(F)F 308481028 1169550795 /nfs/dbraw/zinc/55/07/95/1169550795.db2.gz NFXDUIMSGXYIFH-SECBINFHSA-N 1 2 193.281 3.152 10 0 AGAELO CC(C)CC[C@@H](C)[N@H+](C)CC(F)F 388624147 1169629710 /nfs/dbraw/zinc/62/97/10/1169629710.db2.gz GLDISGDQGNXXCX-SECBINFHSA-N 1 2 193.281 3.008 10 0 AGAELO CC(C)CC[C@@H](C)[N@@H+](C)CC(F)F 388624147 1169629715 /nfs/dbraw/zinc/62/97/15/1169629715.db2.gz GLDISGDQGNXXCX-SECBINFHSA-N 1 2 193.281 3.008 10 0 AGAELO CC(C)CC[C@H](C)[N@H+](C)CC(F)F 388624148 1169629868 /nfs/dbraw/zinc/62/98/68/1169629868.db2.gz GLDISGDQGNXXCX-VIFPVBQESA-N 1 2 193.281 3.008 10 0 AGAELO CC(C)CC[C@H](C)[N@@H+](C)CC(F)F 388624148 1169629870 /nfs/dbraw/zinc/62/98/70/1169629870.db2.gz GLDISGDQGNXXCX-VIFPVBQESA-N 1 2 193.281 3.008 10 0 AGAELO Cc1cc(NCCC(C)C)c[nH+]c1C 1308918443 1170193314 /nfs/dbraw/zinc/19/33/14/1170193314.db2.gz LXOOAOFNIORPHG-UHFFFAOYSA-N 1 2 192.306 3.156 10 0 AGAELO CCc1cn(CCC(C)(C)CC)c[nH+]1 1652205443 1170895513 /nfs/dbraw/zinc/89/55/13/1170895513.db2.gz GDSNKFUUIDORRP-UHFFFAOYSA-N 1 2 194.322 3.272 10 0 AGAELO CCC[NH2+][C@H](C)c1ccc(S)cc1 70621119 571698027 /nfs/dbraw/zinc/69/80/27/571698027.db2.gz KILDIFNKAPWQQR-SECBINFHSA-N 1 2 195.331 3.036 10 0 AGAELO CC[C@H](C)[C@H](C)[NH2+]c1ccc(O)cc1 37131688 571698590 /nfs/dbraw/zinc/69/85/90/571698590.db2.gz BRHDCRAFSSMRNS-UWVGGRQHSA-N 1 2 193.290 3.239 10 0 AGAELO CC[C@@H](C)[C@@H](C)[NH2+]c1ccc(O)cc1 37131685 571699086 /nfs/dbraw/zinc/69/90/86/571699086.db2.gz BRHDCRAFSSMRNS-NXEZZACHSA-N 1 2 193.290 3.239 10 0 AGAELO Cc1[nH+]c2cc(C(C)C)ccc2n1C 76209755 571699250 /nfs/dbraw/zinc/69/92/50/571699250.db2.gz HOJLUAGXYNZYFC-UHFFFAOYSA-N 1 2 188.274 3.005 10 0 AGAELO CC[C@@H](C)[C@H](C)[NH2+]c1ccc(O)cc1 37131687 571699491 /nfs/dbraw/zinc/69/94/91/571699491.db2.gz BRHDCRAFSSMRNS-ZJUUUORDSA-N 1 2 193.290 3.239 10 0 AGAELO CCC[NH2+][C@@H](C)c1ccc(S)cc1 70621118 571699778 /nfs/dbraw/zinc/69/97/78/571699778.db2.gz KILDIFNKAPWQQR-VIFPVBQESA-N 1 2 195.331 3.036 10 0 AGAELO CCn1c(C(C)C)[nH+]c2ccccc21 572600 571718191 /nfs/dbraw/zinc/71/81/91/571718191.db2.gz KCXAOXBKFGZPSG-UHFFFAOYSA-N 1 2 188.274 3.180 10 0 AGAELO CCCCC[NH2+]c1ccc(O)cc1C 70735778 571744772 /nfs/dbraw/zinc/74/47/72/571744772.db2.gz LLGZIALVMKBMBN-UHFFFAOYSA-N 1 2 193.290 3.303 10 0 AGAELO CC[C@@H](C)[NH2+]c1cc(C)c(O)cc1C 233860815 571758744 /nfs/dbraw/zinc/75/87/44/571758744.db2.gz WWVYMEVTKVIRTL-SNVBAGLBSA-N 1 2 193.290 3.219 10 0 AGAELO CC[C@H]([NH2+]c1ccc(O)cc1)C(C)C 37316814 571773233 /nfs/dbraw/zinc/77/32/33/571773233.db2.gz TXSMIJJMQQSMQM-LBPRGKRZSA-N 1 2 193.290 3.239 10 0 AGAELO CCCCCCNc1c[nH+]ccc1C 70957262 571773992 /nfs/dbraw/zinc/77/39/92/571773992.db2.gz QAKKVTSIBGVCFH-UHFFFAOYSA-N 1 2 192.306 3.382 10 0 AGAELO CC[C@@H]([NH2+]c1ccc(O)cc1)C(C)C 37316815 571774737 /nfs/dbraw/zinc/77/47/37/571774737.db2.gz TXSMIJJMQQSMQM-GFCCVEGCSA-N 1 2 193.290 3.239 10 0 AGAELO Cc1[nH+]c2c(C)cccc2c2c1CCC2 39112621 571784143 /nfs/dbraw/zinc/78/41/43/571784143.db2.gz VDRKZKVVVDCPEX-UHFFFAOYSA-N 1 2 197.281 3.340 10 0 AGAELO CCc1c2c([nH+]c3ccccc13)CCC2 38276477 571803975 /nfs/dbraw/zinc/80/39/75/571803975.db2.gz FCFVFGOKPVUDIT-UHFFFAOYSA-N 1 2 197.281 3.286 10 0 AGAELO CC[C@H](C)c1c[nH+]c([C@H](C)CC)[nH]1 39407241 571829330 /nfs/dbraw/zinc/82/93/30/571829330.db2.gz DWSYJUFPJSRPIP-DTWKUNHWSA-N 1 2 180.295 3.437 10 0 AGAELO CC[C@H](C)c1c[nH+]c([C@@H](C)CC)[nH]1 39407239 571830906 /nfs/dbraw/zinc/83/09/06/571830906.db2.gz DWSYJUFPJSRPIP-IUCAKERBSA-N 1 2 180.295 3.437 10 0 AGAELO CC[C@@H](C)c1c[nH+]c([C@H](C)CC)[nH]1 39407240 571831231 /nfs/dbraw/zinc/83/12/31/571831231.db2.gz DWSYJUFPJSRPIP-RKDXNWHRSA-N 1 2 180.295 3.437 10 0 AGAELO CC[C@H](C)c1[nH]c([C@H](C)CC)c[nH+]1 39407238 571831631 /nfs/dbraw/zinc/83/16/31/571831631.db2.gz DWSYJUFPJSRPIP-BDAKNGLRSA-N 1 2 180.295 3.437 10 0 AGAELO CCCCc1c[nH+]c(CCCC)[nH]1 39407236 571833418 /nfs/dbraw/zinc/83/34/18/571833418.db2.gz CIKKWSATWSYOHV-UHFFFAOYSA-N 1 2 180.295 3.095 10 0 AGAELO Cc1cc(-c2cccc(O)c2)c[nH+]c1C 687805531 571855793 /nfs/dbraw/zinc/85/57/93/571855793.db2.gz AOHFTEFDWYPSRL-UHFFFAOYSA-N 1 2 199.253 3.071 10 0 AGAELO Cc1[nH]c2ccc3sccc3c2[nH+]1 6160701 571859436 /nfs/dbraw/zinc/85/94/36/571859436.db2.gz MVHXTTHWQRRVCZ-UHFFFAOYSA-N 1 2 188.255 3.086 10 0 AGAELO Cc1cccc(C)c1C=Cc1c[nH]c[nH+]1 111438870 571862980 /nfs/dbraw/zinc/86/29/80/571862980.db2.gz CEJIOWSNAMQKOC-SREVYHEPSA-N 1 2 198.269 3.197 10 0 AGAELO C1CCC(CC[NH2+]OC2CCCC2)C1 300732981 571865497 /nfs/dbraw/zinc/86/54/97/571865497.db2.gz GGGMXRIZZPMGDV-UHFFFAOYSA-N 1 2 197.322 3.031 10 0 AGAELO Cc1c[nH]c2c1c[nH+]c1ccccc12 139067030 571871475 /nfs/dbraw/zinc/87/14/75/571871475.db2.gz NCYZLJXDBAIIFM-UHFFFAOYSA-N 1 2 182.226 3.025 10 0 AGAELO COc1ccc2c(c1)[C@H](C)CCC[NH2+]2 196396834 571894787 /nfs/dbraw/zinc/89/47/87/571894787.db2.gz SEYRYNNPAYFZCL-SECBINFHSA-N 1 2 191.274 3.004 10 0 AGAELO COc1ccc2c(c1)[C@@H](C)CCC[NH2+]2 196396842 571895763 /nfs/dbraw/zinc/89/57/63/571895763.db2.gz SEYRYNNPAYFZCL-VIFPVBQESA-N 1 2 191.274 3.004 10 0 AGAELO CCCCOc1ccc([NH2+]CC)cc1 39189828 571908514 /nfs/dbraw/zinc/90/85/14/571908514.db2.gz SYHXHLOSKQHFQL-UHFFFAOYSA-N 1 2 193.290 3.297 10 0 AGAELO CCC(C)(C)CC[NH2+]OCC1CCC1 711184103 571912498 /nfs/dbraw/zinc/91/24/98/571912498.db2.gz YLQGERCZMKFWGL-UHFFFAOYSA-N 1 2 199.338 3.134 10 0 AGAELO Cc1cccc(Nc2cccc[nH+]2)c1 39269695 571918672 /nfs/dbraw/zinc/91/86/72/571918672.db2.gz OMQYPTWMALFUKY-UHFFFAOYSA-N 1 2 184.242 3.134 10 0 AGAELO Cc1ccccc1Nc1cccc[nH+]1 39331410 571922312 /nfs/dbraw/zinc/92/23/12/571922312.db2.gz KOWHVFVCORLCID-UHFFFAOYSA-N 1 2 184.242 3.134 10 0 AGAELO Cc1cc2[nH+]cc(C)c(C)c2cc1C 39408318 571927090 /nfs/dbraw/zinc/92/70/90/571927090.db2.gz YRYAMDQDHSYARZ-UHFFFAOYSA-N 1 2 185.270 3.468 10 0 AGAELO CC(C)c1[nH+]cc2ccccc2c1O 75577729 571942016 /nfs/dbraw/zinc/94/20/16/571942016.db2.gz KVIXUKOYLSEVOB-UHFFFAOYSA-N 1 2 187.242 3.064 10 0 AGAELO CC1CC(c2[nH]c3ccccc3[nH+]2)C1 148780102 571943822 /nfs/dbraw/zinc/94/38/22/571943822.db2.gz RLLAQFBBHZKKPL-UHFFFAOYSA-N 1 2 186.258 3.076 10 0 AGAELO CCn1c(C)[nH+]c2ccc(Cl)cc21 40417174 571951882 /nfs/dbraw/zinc/95/18/82/571951882.db2.gz UPSRHKLHHXAUFJ-UHFFFAOYSA-N 1 2 194.665 3.018 10 0 AGAELO C[N@H+](CC(C)(C)C)c1ccccc1 32143252 571966422 /nfs/dbraw/zinc/96/64/22/571966422.db2.gz ABUWIGKWAJNAOG-UHFFFAOYSA-N 1 2 177.291 3.169 10 0 AGAELO C[N@@H+](CC(C)(C)C)c1ccccc1 32143252 571966424 /nfs/dbraw/zinc/96/64/24/571966424.db2.gz ABUWIGKWAJNAOG-UHFFFAOYSA-N 1 2 177.291 3.169 10 0 AGAELO CCCC[C@H](CC)[NH2+]CC(F)(F)F 68985173 572013587 /nfs/dbraw/zinc/01/35/87/572013587.db2.gz QVWZZDVLNYFROM-QMMMGPOBSA-N 1 2 197.244 3.107 10 0 AGAELO CCCC[C@H](C)[NH2+]c1ccc(O)cc1 37316813 572035345 /nfs/dbraw/zinc/03/53/45/572035345.db2.gz FDPFROAGFATXHY-JTQLQIEISA-N 1 2 193.290 3.383 10 0 AGAELO CCC1=CCCC[C@@H]1Cc1c[nH]c[nH+]1 34016998 572047280 /nfs/dbraw/zinc/04/72/80/572047280.db2.gz PXONJBGVHDCAEL-LLVKDONJSA-N 1 2 190.290 3.089 10 0 AGAELO CCC1=CCCC[C@@H]1Cc1c[nH+]c[nH]1 34016998 572047284 /nfs/dbraw/zinc/04/72/84/572047284.db2.gz PXONJBGVHDCAEL-LLVKDONJSA-N 1 2 190.290 3.089 10 0 AGAELO CCC1=CCCC[C@H]1Cc1c[nH]c[nH+]1 34016999 572048071 /nfs/dbraw/zinc/04/80/71/572048071.db2.gz PXONJBGVHDCAEL-NSHDSACASA-N 1 2 190.290 3.089 10 0 AGAELO CCC1=CCCC[C@H]1Cc1c[nH+]c[nH]1 34016999 572048074 /nfs/dbraw/zinc/04/80/74/572048074.db2.gz PXONJBGVHDCAEL-NSHDSACASA-N 1 2 190.290 3.089 10 0 AGAELO CCCOc1ccc([NH2+]CC)c(C)c1 71453451 572053106 /nfs/dbraw/zinc/05/31/06/572053106.db2.gz MJBJNETZZUIERE-UHFFFAOYSA-N 1 2 193.290 3.216 10 0 AGAELO CC[NH2+]c1ccc(OCC)cc1CC 71463348 572057698 /nfs/dbraw/zinc/05/76/98/572057698.db2.gz HDXCAWQVHYCLHQ-UHFFFAOYSA-N 1 2 193.290 3.080 10 0 AGAELO CC(C)(C)[C@@H]1[NH+]=CNc2ccccc21 196453270 572059032 /nfs/dbraw/zinc/05/90/32/572059032.db2.gz WCMRJKDJBCGZFD-LLVKDONJSA-N 1 2 188.274 3.228 10 0 AGAELO CC(C)(C)[C@H]1[NH+]=CNc2ccccc21 196453260 572059979 /nfs/dbraw/zinc/05/99/79/572059979.db2.gz WCMRJKDJBCGZFD-NSHDSACASA-N 1 2 188.274 3.228 10 0 AGAELO CC[C@H](C)C[C@@]([NH3+])(CC)C(F)(F)F 82670798 572083644 /nfs/dbraw/zinc/08/36/44/572083644.db2.gz CVSJALZCTPWBCC-YUMQZZPRSA-N 1 2 197.244 3.092 10 0 AGAELO CCC(CC)[C@@H](C)Nc1cccc[nH+]1 82633363 572077284 /nfs/dbraw/zinc/07/72/84/572077284.db2.gz XLPDLRPFBJECCN-SNVBAGLBSA-N 1 2 192.306 3.318 10 0 AGAELO CCC(CC)[C@H](C)Nc1cccc[nH+]1 82633366 572077804 /nfs/dbraw/zinc/07/78/04/572077804.db2.gz XLPDLRPFBJECCN-JTQLQIEISA-N 1 2 192.306 3.318 10 0 AGAELO CC[C@H](C)C[C@]([NH3+])(CC)C(F)(F)F 82670803 572083152 /nfs/dbraw/zinc/08/31/52/572083152.db2.gz CVSJALZCTPWBCC-JGVFFNPUSA-N 1 2 197.244 3.092 10 0 AGAELO Cc1ccc(C)c(-c2[nH]cc[nH+]2)c1C 43075350 572091815 /nfs/dbraw/zinc/09/18/15/572091815.db2.gz GPXQRUNOYNXODZ-UHFFFAOYSA-N 1 2 186.258 3.002 10 0 AGAELO CCC(CC)C[NH2+]c1ccc(O)cc1 37131867 572099961 /nfs/dbraw/zinc/09/99/61/572099961.db2.gz GEBORESMGNQJSU-UHFFFAOYSA-N 1 2 193.290 3.240 10 0 AGAELO CCC[NH2+][C@@H](C)c1cccc(S)c1 82761764 572101641 /nfs/dbraw/zinc/10/16/41/572101641.db2.gz YSAWQSIRHPIZCZ-VIFPVBQESA-N 1 2 195.331 3.036 10 0 AGAELO CC(C)CC[C@@H](C)Nc1cccc[nH+]1 69630366 572126566 /nfs/dbraw/zinc/12/65/66/572126566.db2.gz SFKKXYHBWTVPMH-LLVKDONJSA-N 1 2 192.306 3.318 10 0 AGAELO CC(C)CC[C@H](C)Nc1cccc[nH+]1 69630368 572126917 /nfs/dbraw/zinc/12/69/17/572126917.db2.gz SFKKXYHBWTVPMH-NSHDSACASA-N 1 2 192.306 3.318 10 0 AGAELO CC[C@@H](CC1CC1)Nc1cccc[nH+]1 69667477 572132181 /nfs/dbraw/zinc/13/21/81/572132181.db2.gz WJOAFGFBLJXNHB-NSHDSACASA-N 1 2 190.290 3.072 10 0 AGAELO CC[C@H](CC1CC1)Nc1cccc[nH+]1 69667481 572132313 /nfs/dbraw/zinc/13/23/13/572132313.db2.gz WJOAFGFBLJXNHB-LLVKDONJSA-N 1 2 190.290 3.072 10 0 AGAELO Fc1ccccc1Oc1cc[nH+]cc1 35803479 572186526 /nfs/dbraw/zinc/18/65/26/572186526.db2.gz RLHSLUHYKAFELH-UHFFFAOYSA-N 1 2 189.189 3.013 10 0 AGAELO CC(C)(C)CCC[NH2+]OC1CCCC1 300968400 572188123 /nfs/dbraw/zinc/18/81/23/572188123.db2.gz ZKRMFTKBHUMNLO-UHFFFAOYSA-N 1 2 199.338 3.277 10 0 AGAELO CCC[NH2+]c1ccc(OCC)cc1C 37781722 572189012 /nfs/dbraw/zinc/18/90/12/572189012.db2.gz JPGFTSSTMKIRAO-UHFFFAOYSA-N 1 2 193.290 3.216 10 0 AGAELO CCC[NH2+]c1ccc(C)cc1OCC 37777930 572190136 /nfs/dbraw/zinc/19/01/36/572190136.db2.gz OJHLAEFPQICBTE-UHFFFAOYSA-N 1 2 193.290 3.216 10 0 AGAELO CC(C)C[C@H](C)C[NH2+]OC1CCCC1 300973918 572198562 /nfs/dbraw/zinc/19/85/62/572198562.db2.gz SNZRDRORAZSXAB-NSHDSACASA-N 1 2 199.338 3.132 10 0 AGAELO CC(C)C[C@@H](C)C[NH2+]OC1CCCC1 300973916 572199053 /nfs/dbraw/zinc/19/90/53/572199053.db2.gz SNZRDRORAZSXAB-LLVKDONJSA-N 1 2 199.338 3.132 10 0 AGAELO CCC(CC)[NH2+]c1ccc(N)cc1F 20474831 572223344 /nfs/dbraw/zinc/22/33/44/572223344.db2.gz AMTKWXOKDRZVAP-UHFFFAOYSA-N 1 2 196.269 3.008 10 0 AGAELO CCC(C)(C)[NH2+]c1ccc(N)cc1C 36950154 572230586 /nfs/dbraw/zinc/23/05/86/572230586.db2.gz FHFJNYIPJDHNGI-UHFFFAOYSA-N 1 2 192.306 3.178 10 0 AGAELO Cc1ccc2c(c1)[nH+]c(C(C)C)n2C 45238536 572245323 /nfs/dbraw/zinc/24/53/23/572245323.db2.gz YDSXNPRSWMNXCG-UHFFFAOYSA-N 1 2 188.274 3.005 10 0 AGAELO CC(C)Nc1ccc2ccccc2[nH+]1 21797817 572251080 /nfs/dbraw/zinc/25/10/80/572251080.db2.gz KHGZXHVOKYDPEM-UHFFFAOYSA-N 1 2 186.258 3.055 10 0 AGAELO Cc1ccc2c(C)c(C)c[nH+]c2c1 39408314 572359783 /nfs/dbraw/zinc/35/97/83/572359783.db2.gz SGFBAXNBPVFOIO-UHFFFAOYSA-N 1 2 171.243 3.160 10 0 AGAELO C1=C(c2ccc(-c3ccccc3)cc2)[NH2+]1 238686743 572387151 /nfs/dbraw/zinc/38/71/51/572387151.db2.gz MXFIIBJDJHZTIF-UHFFFAOYSA-N 1 2 193.249 3.255 10 0 AGAELO CCc1cc[nH+]cc1Cc1ccccc1 90415716 572453156 /nfs/dbraw/zinc/45/31/56/572453156.db2.gz LQUAWPWNZONFAS-UHFFFAOYSA-N 1 2 197.281 3.235 10 0 AGAELO CC[C@H](C)c1[nH]c[nH+]c1[C@H](C)CC 238283049 572517287 /nfs/dbraw/zinc/51/72/87/572517287.db2.gz PNTRTBITKJFYEF-DTORHVGOSA-N 1 2 180.295 3.437 10 0 AGAELO CNc1ccc(-c2cccc(C)c2)c[nH+]1 238316606 572553926 /nfs/dbraw/zinc/55/39/26/572553926.db2.gz DBIVBYWIBFZUAJ-UHFFFAOYSA-N 1 2 198.269 3.099 10 0 AGAELO CNc1ccc(-c2ccccc2C)c[nH+]1 238316694 572555511 /nfs/dbraw/zinc/55/55/11/572555511.db2.gz QFVITEZUXHMJHB-UHFFFAOYSA-N 1 2 198.269 3.099 10 0 AGAELO CNc1ccc(-c2ccc(C)cc2)c[nH+]1 238316528 572556367 /nfs/dbraw/zinc/55/63/67/572556367.db2.gz IBGGTKVMWOOOCJ-UHFFFAOYSA-N 1 2 198.269 3.099 10 0 AGAELO CNc1[nH+]cc(-c2ccccc2)cc1C 238327677 572561624 /nfs/dbraw/zinc/56/16/24/572561624.db2.gz IXXCELYHFXRQBI-UHFFFAOYSA-N 1 2 198.269 3.099 10 0 AGAELO c1ccc2[nH+]c(C3C[C@@H]4C[C@@H]4C3)[nH]c2c1 87564683 572567720 /nfs/dbraw/zinc/56/77/20/572567720.db2.gz XNWLBJMNXJJKMO-ULKQDVFKSA-N 1 2 198.269 3.076 10 0 AGAELO C/C=C/CC[NH2+]c1ccc(OC)cc1 238374070 572640505 /nfs/dbraw/zinc/64/05/05/572640505.db2.gz YBSCXQALFFDXQD-ONEGZZNKSA-N 1 2 191.274 3.073 10 0 AGAELO CC[C@H](C)c1[nH]c2ccc(F)cc2[nH+]1 70235031 572668831 /nfs/dbraw/zinc/66/88/31/572668831.db2.gz FAUHZHRBSKMZAY-ZETCQYMHSA-N 1 2 192.237 3.216 10 0 AGAELO Cc1cccc2[nH+]c(C3CCC3)[nH]c12 70234934 572669108 /nfs/dbraw/zinc/66/91/08/572669108.db2.gz QKOMYDWWDMLKQK-UHFFFAOYSA-N 1 2 186.258 3.139 10 0 AGAELO Cc1cccc2[nH]c(C3CCC3)[nH+]c12 70234934 572669109 /nfs/dbraw/zinc/66/91/09/572669109.db2.gz QKOMYDWWDMLKQK-UHFFFAOYSA-N 1 2 186.258 3.139 10 0 AGAELO CC[C@@H](C)c1[nH]c2ccc(F)cc2[nH+]1 70235029 572669917 /nfs/dbraw/zinc/66/99/17/572669917.db2.gz FAUHZHRBSKMZAY-SSDOTTSWSA-N 1 2 192.237 3.216 10 0 AGAELO c1ccc2c(-c3c[nH]c[nH+]3)cccc2c1 116366968 572684332 /nfs/dbraw/zinc/68/43/32/572684332.db2.gz MMMXUKOIGRBQSW-UHFFFAOYSA-N 1 2 194.237 3.230 10 0 AGAELO C[C@@H]1CC(C)(C)C[C@H]1[NH2+]OC(C)(C)C 235308356 572687475 /nfs/dbraw/zinc/68/74/75/572687475.db2.gz VSITXVHRMZGSPY-NXEZZACHSA-N 1 2 199.338 3.131 10 0 AGAELO CC[NH2+]c1ccc(O[C@H](C)CC)cc1 66171014 572692265 /nfs/dbraw/zinc/69/22/65/572692265.db2.gz WLMBJGZHRNKONM-SNVBAGLBSA-N 1 2 193.290 3.296 10 0 AGAELO CC[NH2+]c1ccc(O[C@@H](C)CC)cc1 66171015 572692822 /nfs/dbraw/zinc/69/28/22/572692822.db2.gz WLMBJGZHRNKONM-JTQLQIEISA-N 1 2 193.290 3.296 10 0 AGAELO CC(C)CCCCCn1cc[nH+]c1 117520752 572699220 /nfs/dbraw/zinc/69/92/20/572699220.db2.gz ZVZDMQASNIYLDF-UHFFFAOYSA-N 1 2 180.295 3.100 10 0 AGAELO CC(C)=CCC[C@H](C)Cc1c[nH]c[nH+]1 238419105 572700853 /nfs/dbraw/zinc/70/08/53/572700853.db2.gz VMIBMYHZBVTNRN-NSHDSACASA-N 1 2 192.306 3.335 10 0 AGAELO CC(C)=CCC[C@H](C)Cc1c[nH+]c[nH]1 238419105 572700860 /nfs/dbraw/zinc/70/08/60/572700860.db2.gz VMIBMYHZBVTNRN-NSHDSACASA-N 1 2 192.306 3.335 10 0 AGAELO CCCC[C@](CC)([NH2+]C)C(F)(F)F 85276437 572717889 /nfs/dbraw/zinc/71/78/89/572717889.db2.gz NRWTWZGHJNQRDY-QMMMGPOBSA-N 1 2 197.244 3.107 10 0 AGAELO CCCC[C@@](CC)([NH2+]C)C(F)(F)F 85276440 572718912 /nfs/dbraw/zinc/71/89/12/572718912.db2.gz NRWTWZGHJNQRDY-MRVPVSSYSA-N 1 2 197.244 3.107 10 0 AGAELO CCC[NH2+][C@](C)(CCC)C(F)(F)F 85277542 572719012 /nfs/dbraw/zinc/71/90/12/572719012.db2.gz BASNMYRVCSOYBP-MRVPVSSYSA-N 1 2 197.244 3.107 10 0 AGAELO CCC[NH2+]C(CC)(CC)C(F)(F)F 85277514 572719239 /nfs/dbraw/zinc/71/92/39/572719239.db2.gz CMUXRCDANDEELN-UHFFFAOYSA-N 1 2 197.244 3.107 10 0 AGAELO CCC[NH2+][C@@](C)(CCC)C(F)(F)F 85277539 572719563 /nfs/dbraw/zinc/71/95/63/572719563.db2.gz BASNMYRVCSOYBP-QMMMGPOBSA-N 1 2 197.244 3.107 10 0 AGAELO CCCC[C@@H]([NH2+]CCC)C(F)(F)F 85277566 572719968 /nfs/dbraw/zinc/71/99/68/572719968.db2.gz NJBXKFXJMMSFOL-MRVPVSSYSA-N 1 2 197.244 3.107 10 0 AGAELO Cc1cc(CCc2ccccc2)cc[nH+]1 116529494 572727395 /nfs/dbraw/zinc/72/73/95/572727395.db2.gz NRURBTLUGDCSMK-UHFFFAOYSA-N 1 2 197.281 3.175 10 0 AGAELO CCC[C@@H](C)[NH2+]c1ccc(O)cc1C 70735643 572732147 /nfs/dbraw/zinc/73/21/47/572732147.db2.gz JWXOOTUPDJFRDA-SNVBAGLBSA-N 1 2 193.290 3.301 10 0 AGAELO CCC[C@H](C)[NH2+]c1ccc(O)cc1C 70735645 572734053 /nfs/dbraw/zinc/73/40/53/572734053.db2.gz JWXOOTUPDJFRDA-JTQLQIEISA-N 1 2 193.290 3.301 10 0 AGAELO Cc1cc(C)c(Nc2ccccc2)c[nH+]1 238483924 572739204 /nfs/dbraw/zinc/73/92/04/572739204.db2.gz VKQDPBLJELDCBM-UHFFFAOYSA-N 1 2 198.269 3.442 10 0 AGAELO Cc1[nH+]cccc1CCc1ccccc1 116531967 572740575 /nfs/dbraw/zinc/74/05/75/572740575.db2.gz 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/nfs/dbraw/zinc/96/31/87/572963187.db2.gz PLJKDYAQZYNDMC-UHFFFAOYSA-N 1 2 192.237 3.065 10 0 AGAELO Cc1ccc2[nH+]cn(C(C)C)c2c1C 76208594 572963420 /nfs/dbraw/zinc/96/34/20/572963420.db2.gz BFFMCFZLKKDNTA-UHFFFAOYSA-N 1 2 188.274 3.234 10 0 AGAELO Cc1cccc2[nH+]c(C)n(C(C)C)c12 76210163 572963442 /nfs/dbraw/zinc/96/34/42/572963442.db2.gz ZYYDRFABHYZZFF-UHFFFAOYSA-N 1 2 188.274 3.234 10 0 AGAELO CCSCc1cn(C(C)C)c(C)[nH+]1 258230798 573029525 /nfs/dbraw/zinc/02/95/25/573029525.db2.gz PWYJVMVLKUMSJY-UHFFFAOYSA-N 1 2 198.335 3.026 10 0 AGAELO CC(C)C(C)(C)SCc1c[nH+]c[nH]1 308248954 573050505 /nfs/dbraw/zinc/05/05/05/573050505.db2.gz GUERAHFCRHUCOZ-UHFFFAOYSA-N 1 2 198.335 3.078 10 0 AGAELO CC(C)C(C)(C)SCc1c[nH]c[nH+]1 308248954 573050508 /nfs/dbraw/zinc/05/05/08/573050508.db2.gz GUERAHFCRHUCOZ-UHFFFAOYSA-N 1 2 198.335 3.078 10 0 AGAELO CC[C@@H](C)[NH2+][C@@](C)(CC)C(F)(F)F 308246938 573066259 /nfs/dbraw/zinc/06/62/59/573066259.db2.gz WTYGSSZQTCODDR-SFYZADRCSA-N 1 2 197.244 3.106 10 0 AGAELO CC[C@H](C)[NH2+][C@](C)(CC)C(F)(F)F 308246937 573067457 /nfs/dbraw/zinc/06/74/57/573067457.db2.gz WTYGSSZQTCODDR-JGVFFNPUSA-N 1 2 197.244 3.106 10 0 AGAELO CC[C@H](C)[NH2+][C@@](C)(CC)C(F)(F)F 308246939 573068656 /nfs/dbraw/zinc/06/86/56/573068656.db2.gz WTYGSSZQTCODDR-YUMQZZPRSA-N 1 2 197.244 3.106 10 0 AGAELO CC[C@@H](C)[NH2+][C@](C)(CC)C(F)(F)F 308246936 573069750 /nfs/dbraw/zinc/06/97/50/573069750.db2.gz WTYGSSZQTCODDR-HTQZYQBOSA-N 1 2 197.244 3.106 10 0 AGAELO CC(C)C([NH2+]OC1CCCC1)C(C)C 308495686 573103589 /nfs/dbraw/zinc/10/35/89/573103589.db2.gz STOKZKZRDZLYDM-UHFFFAOYSA-N 1 2 199.338 3.131 10 0 AGAELO Cc1[nH]cc(-c2ccc(Cl)s2)[nH+]1 143959155 573105371 /nfs/dbraw/zinc/10/53/71/573105371.db2.gz LVVOKZGKRNWVOG-UHFFFAOYSA-N 1 2 198.678 3.100 10 0 AGAELO CCCO[NH2+][C@H](C)CC1CCCCC1 689792727 573123337 /nfs/dbraw/zinc/12/33/37/573123337.db2.gz SDQVEGNERZNOMK-LLVKDONJSA-N 1 2 199.338 3.277 10 0 AGAELO CCCO[NH2+][C@@H](C)CC1CCCCC1 689792730 573124544 /nfs/dbraw/zinc/12/45/44/573124544.db2.gz SDQVEGNERZNOMK-NSHDSACASA-N 1 2 199.338 3.277 10 0 AGAELO C/C=C\CC[NH2+]c1ccc(OC)cc1 308280473 573134133 /nfs/dbraw/zinc/13/41/33/573134133.db2.gz YBSCXQALFFDXQD-ARJAWSKDSA-N 1 2 191.274 3.073 10 0 AGAELO CC[C@@H]1CCCC[C@@H]1n1cc[nH+]c1 82659128 573144180 /nfs/dbraw/zinc/14/41/80/573144180.db2.gz UJMZQGPZBZYYEY-MNOVXSKESA-N 1 2 178.279 3.024 10 0 AGAELO CC[C@H]1CCCC[C@H]1n1cc[nH+]c1 82659137 573144669 /nfs/dbraw/zinc/14/46/69/573144669.db2.gz UJMZQGPZBZYYEY-WDEREUQCSA-N 1 2 178.279 3.024 10 0 AGAELO CC[C@@H]1CCCC[C@H]1n1cc[nH+]c1 82659133 573147317 /nfs/dbraw/zinc/14/73/17/573147317.db2.gz UJMZQGPZBZYYEY-GHMZBOCLSA-N 1 2 178.279 3.024 10 0 AGAELO CC[C@H]1CCCC[C@@H]1n1cc[nH+]c1 82659130 573148718 /nfs/dbraw/zinc/14/87/18/573148718.db2.gz UJMZQGPZBZYYEY-QWRGUYRKSA-N 1 2 178.279 3.024 10 0 AGAELO CC[C@@H](C)C[C@]([NH3+])(CC)C(F)(F)F 82670800 573153008 /nfs/dbraw/zinc/15/30/08/573153008.db2.gz CVSJALZCTPWBCC-HTQZYQBOSA-N 1 2 197.244 3.092 10 0 AGAELO CC(C)CCC[NH2+]c1ccc(O)cc1 308508832 573171366 /nfs/dbraw/zinc/17/13/66/573171366.db2.gz JYOVYTRPPVKNSU-UHFFFAOYSA-N 1 2 193.290 3.240 10 0 AGAELO CC[C@@H](C)[NH2+]c1ccc(N)c(Cl)c1 123768872 573176805 /nfs/dbraw/zinc/17/68/05/573176805.db2.gz ORXURUMFBJWART-SSDOTTSWSA-N 1 2 198.697 3.133 10 0 AGAELO CC[C@H](C)[NH2+]c1ccc(N)c(Cl)c1 123769121 573176986 /nfs/dbraw/zinc/17/69/86/573176986.db2.gz ORXURUMFBJWART-ZETCQYMHSA-N 1 2 198.697 3.133 10 0 AGAELO CCC1=CC[C@@H](Cc2c[nH]c[nH+]2)CC1 142227537 573188589 /nfs/dbraw/zinc/18/85/89/573188589.db2.gz IVAWNLCWKVLMBO-LLVKDONJSA-N 1 2 190.290 3.089 10 0 AGAELO CCC1=CC[C@@H](Cc2c[nH+]c[nH]2)CC1 142227537 573188594 /nfs/dbraw/zinc/18/85/94/573188594.db2.gz IVAWNLCWKVLMBO-LLVKDONJSA-N 1 2 190.290 3.089 10 0 AGAELO CCC1=CC[C@H](Cc2c[nH]c[nH+]2)CC1 142227748 573190966 /nfs/dbraw/zinc/19/09/66/573190966.db2.gz IVAWNLCWKVLMBO-NSHDSACASA-N 1 2 190.290 3.089 10 0 AGAELO CCC1=CC[C@H](Cc2c[nH+]c[nH]2)CC1 142227748 573190969 /nfs/dbraw/zinc/19/09/69/573190969.db2.gz IVAWNLCWKVLMBO-NSHDSACASA-N 1 2 190.290 3.089 10 0 AGAELO C[C@H]1CC(C)(C)C[C@@H]1[NH2+]OC(C)(C)C 235539141 573211278 /nfs/dbraw/zinc/21/12/78/573211278.db2.gz VSITXVHRMZGSPY-UWVGGRQHSA-N 1 2 199.338 3.131 10 0 AGAELO CC1=C(C)C[C@H](Cc2c[nH]c[nH+]2)CC1 115897719 573230669 /nfs/dbraw/zinc/23/06/69/573230669.db2.gz NATSBCKHSSGXLA-LLVKDONJSA-N 1 2 190.290 3.089 10 0 AGAELO CC1=C(C)C[C@H](Cc2c[nH+]c[nH]2)CC1 115897719 573230675 /nfs/dbraw/zinc/23/06/75/573230675.db2.gz NATSBCKHSSGXLA-LLVKDONJSA-N 1 2 190.290 3.089 10 0 AGAELO CCC1CCC(n2cc[nH+]c2)CC1 82856496 573241971 /nfs/dbraw/zinc/24/19/71/573241971.db2.gz BNURHGMOGRZZAQ-UHFFFAOYSA-N 1 2 178.279 3.024 10 0 AGAELO CCCC[C@@H](C)Nc1cccc[nH+]1 50889408 573246130 /nfs/dbraw/zinc/24/61/30/573246130.db2.gz LYIHZLNMUMEREN-SNVBAGLBSA-N 1 2 178.279 3.072 10 0 AGAELO CCCC[C@H](C)Nc1cccc[nH+]1 50889409 573248925 /nfs/dbraw/zinc/24/89/25/573248925.db2.gz LYIHZLNMUMEREN-JTQLQIEISA-N 1 2 178.279 3.072 10 0 AGAELO CC[N@H+](C)c1cc(C)c(C)cc1C 259061322 573260314 /nfs/dbraw/zinc/26/03/14/573260314.db2.gz KZTLZCQTFRAVQI-UHFFFAOYSA-N 1 2 177.291 3.068 10 0 AGAELO CC[N@@H+](C)c1cc(C)c(C)cc1C 259061322 573260316 /nfs/dbraw/zinc/26/03/16/573260316.db2.gz KZTLZCQTFRAVQI-UHFFFAOYSA-N 1 2 177.291 3.068 10 0 AGAELO CC(C)SCc1c[nH+]cn1C(C)C 257987145 573272694 /nfs/dbraw/zinc/27/26/94/573272694.db2.gz BDVOIUQDKVISME-UHFFFAOYSA-N 1 2 198.335 3.106 10 0 AGAELO CCCc1[nH]cc(-c2ccccc2)[nH+]1 117522696 573349086 /nfs/dbraw/zinc/34/90/86/573349086.db2.gz ZJGMNFATFLBRPA-UHFFFAOYSA-N 1 2 186.258 3.029 10 0 AGAELO COc1ccc([NH2+]C(C)(C)C)cc1C 238371958 573373025 /nfs/dbraw/zinc/37/30/25/573373025.db2.gz CMYCLDQSWRSEDW-UHFFFAOYSA-N 1 2 193.290 3.214 10 0 AGAELO CCC(CC)CCNc1cccc[nH+]1 308568760 573394956 /nfs/dbraw/zinc/39/49/56/573394956.db2.gz BIMUHEVQVXNPIR-UHFFFAOYSA-N 1 2 192.306 3.320 10 0 AGAELO CCCCCCO[NH2+]C1CCCC1 308390536 573444051 /nfs/dbraw/zinc/44/40/51/573444051.db2.gz ZFPMFTSXGOHUTJ-UHFFFAOYSA-N 1 2 185.311 3.031 10 0 AGAELO CCC[C@H]([NH2+]OC1CCCC1)C1CC1 308585874 573444678 /nfs/dbraw/zinc/44/46/78/573444678.db2.gz MCSUSZOPFTZDSX-LBPRGKRZSA-N 1 2 197.322 3.029 10 0 AGAELO Nc1c[nH+]cc(C2CCCCCC2)c1 257817697 573459556 /nfs/dbraw/zinc/45/95/56/573459556.db2.gz DWVOGFPJJXPDOW-UHFFFAOYSA-N 1 2 190.290 3.102 10 0 AGAELO Nc1ccc(C2CCCCCC2)[nH+]c1 257815935 573465738 /nfs/dbraw/zinc/46/57/38/573465738.db2.gz DCXNCAGRGFMTOK-UHFFFAOYSA-N 1 2 190.290 3.102 10 0 AGAELO CCC(CC)(CC)[NH2+]CC(F)(F)F 83402339 573482916 /nfs/dbraw/zinc/48/29/16/573482916.db2.gz NJMPIRDXJUMXSB-UHFFFAOYSA-N 1 2 197.244 3.107 10 0 AGAELO Cc1c[nH+]c([C@@H]2CCC[C@@H](C)C2)[nH]1 238416008 573486671 /nfs/dbraw/zinc/48/66/71/573486671.db2.gz OZWDPRBKQIDCNT-PSASIEDQSA-N 1 2 178.279 3.012 10 0 AGAELO Cn1c(Cl)c[nH+]c1C1CCCCC1 258691966 573492541 /nfs/dbraw/zinc/49/25/41/573492541.db2.gz ZFBBFDUOPOAXPS-UHFFFAOYSA-N 1 2 198.697 3.121 10 0 AGAELO COc1ccc2c(c1)[C@H](C)C[C@@H](C)[NH2+]2 257826773 573521113 /nfs/dbraw/zinc/52/11/13/573521113.db2.gz HPMQSGXVIKFUBO-RKDXNWHRSA-N 1 2 191.274 3.003 10 0 AGAELO COc1ccc2c(c1)[C@H](C)C[C@H](C)[NH2+]2 257826770 573524371 /nfs/dbraw/zinc/52/43/71/573524371.db2.gz HPMQSGXVIKFUBO-BDAKNGLRSA-N 1 2 191.274 3.003 10 0 AGAELO COc1ccc2c(c1)[C@@H](C)C[C@H](C)[NH2+]2 257826772 573525241 /nfs/dbraw/zinc/52/52/41/573525241.db2.gz HPMQSGXVIKFUBO-IUCAKERBSA-N 1 2 191.274 3.003 10 0 AGAELO Cc1c[nH+]c([C@H]2CCC[C@@H](C)C2)[nH]1 238425284 573526229 /nfs/dbraw/zinc/52/62/29/573526229.db2.gz OZWDPRBKQIDCNT-SCZZXKLOSA-N 1 2 178.279 3.012 10 0 AGAELO CC[C@@]1(C)[NH2+]c2ccc(O)cc2[C@H]1C 258052267 573528934 /nfs/dbraw/zinc/52/89/34/573528934.db2.gz FTOOTVWCLLNYQY-PRHODGIISA-N 1 2 191.274 3.090 10 0 AGAELO CC[C@@]1(C)[NH2+]c2ccc(O)cc2[C@@H]1C 258052271 573530034 /nfs/dbraw/zinc/53/00/34/573530034.db2.gz FTOOTVWCLLNYQY-QPUJVOFHSA-N 1 2 191.274 3.090 10 0 AGAELO CC[C@@H](C[C@H](C)CC)Nc1c[nH]c[nH+]1 308618921 573545808 /nfs/dbraw/zinc/54/58/08/573545808.db2.gz SLOBJOMIZFRXQL-ZJUUUORDSA-N 1 2 195.310 3.036 10 0 AGAELO CC[C@H](C)C[C@H](CC)Nc1c[nH]c[nH+]1 308618919 573547857 /nfs/dbraw/zinc/54/78/57/573547857.db2.gz SLOBJOMIZFRXQL-UWVGGRQHSA-N 1 2 195.310 3.036 10 0 AGAELO CC[C@H]1CC[NH2+]c2ccc(OC)cc21 257825843 573547932 /nfs/dbraw/zinc/54/79/32/573547932.db2.gz HJTWACMZFCXFPI-VIFPVBQESA-N 1 2 191.274 3.004 10 0 AGAELO CC[C@@H]1CC[NH2+]c2ccc(OC)cc21 257825842 573550902 /nfs/dbraw/zinc/55/09/02/573550902.db2.gz HJTWACMZFCXFPI-SECBINFHSA-N 1 2 191.274 3.004 10 0 AGAELO Cc1[nH]cc(C=Cc2ccccc2C)[nH+]1 308621576 573563347 /nfs/dbraw/zinc/56/33/47/573563347.db2.gz ZCSNYSZBSDCDAK-BQYQJAHWSA-N 1 2 198.269 3.197 10 0 AGAELO Cc1[nH]c(-c2ccccc2C)c(C)[nH+]1 258792030 573579137 /nfs/dbraw/zinc/57/91/37/573579137.db2.gz VVKJQTIJZYRBIC-UHFFFAOYSA-N 1 2 186.258 3.002 10 0 AGAELO Cc1cc(Oc2ccccc2C)cc[nH+]1 308814253 573596623 /nfs/dbraw/zinc/59/66/23/573596623.db2.gz AQBZEZDUZUMBGS-UHFFFAOYSA-N 1 2 199.253 3.491 10 0 AGAELO CCC1=N[C@@](C)(CC)[NH2+][C@](C)(CC)C1 147372517 573604073 /nfs/dbraw/zinc/60/40/73/573604073.db2.gz PLWSZFMXEYJTBC-VXGBXAGGSA-N 1 2 196.338 3.126 10 0 AGAELO CCC1=N[C@](C)(CC)[NH2+][C@@](C)(CC)C1 147372368 573606309 /nfs/dbraw/zinc/60/63/09/573606309.db2.gz PLWSZFMXEYJTBC-RYUDHWBXSA-N 1 2 196.338 3.126 10 0 AGAELO CCC1=N[C@@](C)(CC)[NH2+][C@@](C)(CC)C1 147372174 573606451 /nfs/dbraw/zinc/60/64/51/573606451.db2.gz PLWSZFMXEYJTBC-NWDGAFQWSA-N 1 2 196.338 3.126 10 0 AGAELO CCC1=N[C@](C)(CC)[NH2+][C@](C)(CC)C1 147372707 573606481 /nfs/dbraw/zinc/60/64/81/573606481.db2.gz PLWSZFMXEYJTBC-NEPJUHHUSA-N 1 2 196.338 3.126 10 0 AGAELO CC(C)CCCCNc1cccc[nH+]1 96867192 573652232 /nfs/dbraw/zinc/65/22/32/573652232.db2.gz PDSTXBFCGKZTKP-UHFFFAOYSA-N 1 2 192.306 3.320 10 0 AGAELO CCC[C@H]([NH2+]OC(C)C)C1CCCC1 313405547 573659886 /nfs/dbraw/zinc/65/98/86/573659886.db2.gz KICZMIYXRNPVIM-LBPRGKRZSA-N 1 2 199.338 3.275 10 0 AGAELO Cc1ccc(-c2[nH+]c[nH]c2C)c(C)c1 238479457 573688352 /nfs/dbraw/zinc/68/83/52/573688352.db2.gz CIAQYNRQAPDMFB-UHFFFAOYSA-N 1 2 186.258 3.002 10 0 AGAELO CC(=O)c1c(C)ccc2c(C)[nH+]ccc12 257846962 573692725 /nfs/dbraw/zinc/69/27/25/573692725.db2.gz DDZOSZXUIFGHNG-UHFFFAOYSA-N 1 2 199.253 3.054 10 0 AGAELO CCC[NH2+]c1cc(C)c(OC)c(C)c1 108256650 573703523 /nfs/dbraw/zinc/70/35/23/573703523.db2.gz GJQSAFWXQDEZCW-UHFFFAOYSA-N 1 2 193.290 3.134 10 0 AGAELO C(=CC1CCCCC1)c1c[nH]c[nH+]1 238012358 573709032 /nfs/dbraw/zinc/70/90/32/573709032.db2.gz LEDDSBBUHCJMQJ-VOTSOKGWSA-N 1 2 176.263 3.003 10 0 AGAELO CCCc1[nH]c2ccc(CC)cc2[nH+]1 124935901 573709419 /nfs/dbraw/zinc/70/94/19/573709419.db2.gz QVPVXZQUOYZGTC-UHFFFAOYSA-N 1 2 188.274 3.078 10 0 AGAELO CCCc1[nH]c2cc(CC)ccc2[nH+]1 124935901 573709425 /nfs/dbraw/zinc/70/94/25/573709425.db2.gz QVPVXZQUOYZGTC-UHFFFAOYSA-N 1 2 188.274 3.078 10 0 AGAELO C[C@H](CCC(C)(C)C)Nc1c[nH]c[nH+]1 393668343 573718090 /nfs/dbraw/zinc/71/80/90/573718090.db2.gz APBFPFOGLRZHMR-SECBINFHSA-N 1 2 195.310 3.036 10 0 AGAELO Cc1cccc2c3cc[nH+]cc3n(C)c12 215322554 573718277 /nfs/dbraw/zinc/71/82/77/573718277.db2.gz JOVONICLSVTGHJ-UHFFFAOYSA-N 1 2 196.253 3.035 10 0 AGAELO C[C@@H](CCC(C)(C)C)Nc1c[nH]c[nH+]1 393668344 573719801 /nfs/dbraw/zinc/71/98/01/573719801.db2.gz APBFPFOGLRZHMR-VIFPVBQESA-N 1 2 195.310 3.036 10 0 AGAELO CC(C)(C)[C@H]1CCCCc2[nH+]c[nH]c21 238090851 573760758 /nfs/dbraw/zinc/76/07/58/573760758.db2.gz ROGSHVJRIQQWEO-VIFPVBQESA-N 1 2 192.306 3.266 10 0 AGAELO CC(C)n1c[nH+]c2c1[C@H](C)CC[C@H]2C 76088224 573761245 /nfs/dbraw/zinc/76/12/45/573761245.db2.gz BPCIMXZWSVNBLF-NXEZZACHSA-N 1 2 192.306 3.465 10 0 AGAELO CC(C)n1c[nH+]c2c1[C@@H](C)CC[C@H]2C 76088218 573761299 /nfs/dbraw/zinc/76/12/99/573761299.db2.gz BPCIMXZWSVNBLF-ZJUUUORDSA-N 1 2 192.306 3.465 10 0 AGAELO CC(C)n1c[nH+]c2c1[C@H](C)CC[C@@H]2C 76088230 573763335 /nfs/dbraw/zinc/76/33/35/573763335.db2.gz BPCIMXZWSVNBLF-VHSXEESVSA-N 1 2 192.306 3.465 10 0 AGAELO Cc1c[nH+]c([C@H]2CCC[C@H](C)C2)[nH]1 238511299 573772209 /nfs/dbraw/zinc/77/22/09/573772209.db2.gz OZWDPRBKQIDCNT-WPRPVWTQSA-N 1 2 178.279 3.012 10 0 AGAELO Cc1cc2ccccc2c2[nH+]c[nH]c12 238512069 573779544 /nfs/dbraw/zinc/77/95/44/573779544.db2.gz ATPXQSGMSDFRGL-UHFFFAOYSA-N 1 2 182.226 3.025 10 0 AGAELO Cc1c[nH+]c([C@@H]2CCC[C@H](C)C2)[nH]1 238503739 573785211 /nfs/dbraw/zinc/78/52/11/573785211.db2.gz OZWDPRBKQIDCNT-WCBMZHEXSA-N 1 2 178.279 3.012 10 0 AGAELO Cc1ccc2[nH+]ccc(OC3CC3)c2c1 238501023 573790326 /nfs/dbraw/zinc/79/03/26/573790326.db2.gz IANIPWQIPREBSN-UHFFFAOYSA-N 1 2 199.253 3.084 10 0 AGAELO CCCCCC[C@H](C)Nc1c[nH]c[nH+]1 308732501 573797371 /nfs/dbraw/zinc/79/73/71/573797371.db2.gz KDYJGYFWRDNRJP-JTQLQIEISA-N 1 2 195.310 3.181 10 0 AGAELO Cc1cc(C)c2[nH+]c(C(C)C)[nH]c2c1 76211225 573800733 /nfs/dbraw/zinc/80/07/33/573800733.db2.gz IQCGTMFGQCMFKI-UHFFFAOYSA-N 1 2 188.274 3.303 10 0 AGAELO C[NH2+]Sc1ccc(C(C)C)cc1 259220414 573891846 /nfs/dbraw/zinc/89/18/46/573891846.db2.gz MEVJBLFATRSFNC-UHFFFAOYSA-N 1 2 181.304 3.037 10 0 AGAELO CNc1ccc([NH2+]C2CCCC2)cc1 259245485 573952855 /nfs/dbraw/zinc/95/28/55/573952855.db2.gz LWVGQITWBOOHPX-UHFFFAOYSA-N 1 2 190.290 3.083 10 0 AGAELO C[NH2+]c1ccc(NC2CCCC2)cc1 259245485 573952859 /nfs/dbraw/zinc/95/28/59/573952859.db2.gz LWVGQITWBOOHPX-UHFFFAOYSA-N 1 2 190.290 3.083 10 0 AGAELO Cc1ccc(-c2ccccc2O)c(C)[nH+]1 35923689 573958351 /nfs/dbraw/zinc/95/83/51/573958351.db2.gz IVHPXUHTZHMERW-UHFFFAOYSA-N 1 2 199.253 3.071 10 0 AGAELO CCSCc1[nH+]cc(C)n1C(C)C 257920197 573960083 /nfs/dbraw/zinc/96/00/83/573960083.db2.gz RERWZTMCWKKITQ-UHFFFAOYSA-N 1 2 198.335 3.026 10 0 AGAELO Cc1c(Cl)cccc1-c1[nH]cc[nH+]1 104472602 573996132 /nfs/dbraw/zinc/99/61/32/573996132.db2.gz CHTOMPXTJBRDRK-UHFFFAOYSA-N 1 2 192.649 3.039 10 0 AGAELO CCCc1cc2[nH]c[nH+]c2cc1CC 238239408 574006389 /nfs/dbraw/zinc/00/63/89/574006389.db2.gz IRWAKXIMJKLXLE-UHFFFAOYSA-N 1 2 188.274 3.078 10 0 AGAELO CCCc1cc2[nH+]c[nH]c2cc1CC 238239408 574006392 /nfs/dbraw/zinc/00/63/92/574006392.db2.gz IRWAKXIMJKLXLE-UHFFFAOYSA-N 1 2 188.274 3.078 10 0 AGAELO CCCCC[C@H](C)Nc1cccc[nH+]1 49099588 574023248 /nfs/dbraw/zinc/02/32/48/574023248.db2.gz JICVVWAOLBGQOL-NSHDSACASA-N 1 2 192.306 3.462 10 0 AGAELO CCCC(CCC)([NH2+]C)C(F)(F)F 85276581 574024291 /nfs/dbraw/zinc/02/42/91/574024291.db2.gz CGEGNAZAOPFGEI-UHFFFAOYSA-N 1 2 197.244 3.107 10 0 AGAELO CCCC[C@H]([NH2+]CCC)C(F)(F)F 85277564 574024745 /nfs/dbraw/zinc/02/47/45/574024745.db2.gz NJBXKFXJMMSFOL-QMMMGPOBSA-N 1 2 197.244 3.107 10 0 AGAELO c1cn(CCC2CCCCCC2)c[nH+]1 201572268 487017175 /nfs/dbraw/zinc/01/71/75/487017175.db2.gz ASUFHNPBGGQRKM-UHFFFAOYSA-N 1 2 192.306 3.244 10 0 AGAELO Cc1cccc2[nH+]c3c(c(C)c12)CCC3 681944893 487039574 /nfs/dbraw/zinc/03/95/74/487039574.db2.gz BUPNXGBEHUVKHU-UHFFFAOYSA-N 1 2 197.281 3.340 10 0 AGAELO CCCCOc1ccc(C)[nH+]c1CC 682706754 487067260 /nfs/dbraw/zinc/06/72/60/487067260.db2.gz FRQBGFNGRHLDBZ-UHFFFAOYSA-N 1 2 193.290 3.131 10 0 AGAELO C[N@H+](CC1(C)CCC1)c1ccccc1 683696768 487094615 /nfs/dbraw/zinc/09/46/15/487094615.db2.gz VJQVCHLQHZWJER-UHFFFAOYSA-N 1 2 189.302 3.313 10 0 AGAELO C[N@@H+](CC1(C)CCC1)c1ccccc1 683696768 487094620 /nfs/dbraw/zinc/09/46/20/487094620.db2.gz VJQVCHLQHZWJER-UHFFFAOYSA-N 1 2 189.302 3.313 10 0 AGAELO FC1C[NH+](CCC2CCCCCC2)C1 685427326 487144560 /nfs/dbraw/zinc/14/45/60/487144560.db2.gz VXQZYGHWQZSULT-UHFFFAOYSA-N 1 2 199.313 3.001 10 0 AGAELO FC1C[NH+](CCCC2CCCCC2)C1 685427261 487144789 /nfs/dbraw/zinc/14/47/89/487144789.db2.gz KMECLTGLNKGFJE-UHFFFAOYSA-N 1 2 199.313 3.001 10 0 AGAELO CCCOc1ccc2c[nH+]ccc2c1 902636268 582611991 /nfs/dbraw/zinc/61/19/91/582611991.db2.gz AFNPBWFXTQWPMO-UHFFFAOYSA-N 1 2 187.242 3.024 10 0 AGAELO CNc1ccc(-c2cc[nH+]c(C)c2)cc1 201940090 582707898 /nfs/dbraw/zinc/70/78/98/582707898.db2.gz HIHLXMAJXGCGAT-UHFFFAOYSA-N 1 2 198.269 3.099 10 0 AGAELO Cc1ccc([N@H+](C)CC2CCC2)cc1 743843713 582737677 /nfs/dbraw/zinc/73/76/77/582737677.db2.gz FHZPRSWJYNBWDJ-UHFFFAOYSA-N 1 2 189.302 3.231 10 0 AGAELO Cc1ccc([N@@H+](C)CC2CCC2)cc1 743843713 582737679 /nfs/dbraw/zinc/73/76/79/582737679.db2.gz FHZPRSWJYNBWDJ-UHFFFAOYSA-N 1 2 189.302 3.231 10 0 AGAELO Cc1ccc([N@H+](C)CCC2CC2)cc1 743843879 582738498 /nfs/dbraw/zinc/73/84/98/582738498.db2.gz GIBPUMOTMILVJP-UHFFFAOYSA-N 1 2 189.302 3.231 10 0 AGAELO Cc1ccc([N@@H+](C)CCC2CC2)cc1 743843879 582738499 /nfs/dbraw/zinc/73/84/99/582738499.db2.gz GIBPUMOTMILVJP-UHFFFAOYSA-N 1 2 189.302 3.231 10 0 AGAELO Cc1ccc([N@@H+](C)C[C@H]2C[C@@H]2C)cc1 754141638 582779174 /nfs/dbraw/zinc/77/91/74/582779174.db2.gz FGBYSFDPRRQWAI-NWDGAFQWSA-N 1 2 189.302 3.087 10 0 AGAELO Cc1ccc([N@H+](C)C[C@H]2C[C@@H]2C)cc1 754141638 582779177 /nfs/dbraw/zinc/77/91/77/582779177.db2.gz FGBYSFDPRRQWAI-NWDGAFQWSA-N 1 2 189.302 3.087 10 0 AGAELO Cc1ccc([N@@H+](C)C[C@@H]2C[C@H]2C)cc1 754141611 582779616 /nfs/dbraw/zinc/77/96/16/582779616.db2.gz FGBYSFDPRRQWAI-NEPJUHHUSA-N 1 2 189.302 3.087 10 0 AGAELO Cc1ccc([N@H+](C)C[C@@H]2C[C@H]2C)cc1 754141611 582779618 /nfs/dbraw/zinc/77/96/18/582779618.db2.gz FGBYSFDPRRQWAI-NEPJUHHUSA-N 1 2 189.302 3.087 10 0 AGAELO Cc1ccc([N@@H+](C)C[C@@H]2C[C@@H]2C)cc1 754141639 582779814 /nfs/dbraw/zinc/77/98/14/582779814.db2.gz FGBYSFDPRRQWAI-RYUDHWBXSA-N 1 2 189.302 3.087 10 0 AGAELO Cc1ccc([N@H+](C)C[C@@H]2C[C@@H]2C)cc1 754141639 582779817 /nfs/dbraw/zinc/77/98/17/582779817.db2.gz FGBYSFDPRRQWAI-RYUDHWBXSA-N 1 2 189.302 3.087 10 0 AGAELO Cc1ccc([N@@H+](C)C[C@H]2C[C@H]2C)cc1 754141641 582779873 /nfs/dbraw/zinc/77/98/73/582779873.db2.gz FGBYSFDPRRQWAI-VXGBXAGGSA-N 1 2 189.302 3.087 10 0 AGAELO Cc1ccc([N@H+](C)C[C@H]2C[C@H]2C)cc1 754141641 582779877 /nfs/dbraw/zinc/77/98/77/582779877.db2.gz FGBYSFDPRRQWAI-VXGBXAGGSA-N 1 2 189.302 3.087 10 0 AGAELO Cc1ccc([N@H+](C)CCCCF)cc1 795887538 582924076 /nfs/dbraw/zinc/92/40/76/582924076.db2.gz CPCFOFCDNPJYGA-UHFFFAOYSA-N 1 2 195.281 3.181 10 0 AGAELO Cc1ccc([N@@H+](C)CCCCF)cc1 795887538 582924078 /nfs/dbraw/zinc/92/40/78/582924078.db2.gz CPCFOFCDNPJYGA-UHFFFAOYSA-N 1 2 195.281 3.181 10 0 AGAELO COc1cc[nH+]c(C2=CCCCC2)c1 757569521 582938886 /nfs/dbraw/zinc/93/88/86/582938886.db2.gz WQGXPZXMENEAIF-UHFFFAOYSA-N 1 2 189.258 3.048 10 0 AGAELO CCc1ccc([NH+](CC)CC)cc1 5327926 583147685 /nfs/dbraw/zinc/14/76/85/583147685.db2.gz CFWHSBCRIFAIEI-UHFFFAOYSA-N 1 2 177.291 3.095 10 0 AGAELO CCC[N@H+](C)c1cccc2cc[nH]c12 879342558 583418302 /nfs/dbraw/zinc/41/83/02/583418302.db2.gz CREFPNPZJFBPQP-UHFFFAOYSA-N 1 2 188.274 3.014 10 0 AGAELO CCC[N@@H+](C)c1cccc2cc[nH]c12 879342558 583418305 /nfs/dbraw/zinc/41/83/05/583418305.db2.gz CREFPNPZJFBPQP-UHFFFAOYSA-N 1 2 188.274 3.014 10 0 AGAELO CCCC[C@H](C)Nc1c[nH+]ccc1C 70958385 490018692 /nfs/dbraw/zinc/01/86/92/490018692.db2.gz MVTGXLSXHPHHKU-NSHDSACASA-N 1 2 192.306 3.381 10 0 AGAELO CCCC[C@@H](C)Nc1c[nH+]ccc1C 70958381 490018706 /nfs/dbraw/zinc/01/87/06/490018706.db2.gz MVTGXLSXHPHHKU-LLVKDONJSA-N 1 2 192.306 3.381 10 0 AGAELO Cc1c[nH+]cc(NCc2ccccc2)c1 125081709 490033173 /nfs/dbraw/zinc/03/31/73/490033173.db2.gz GPVKOBQNKIIQFE-UHFFFAOYSA-N 1 2 198.269 3.002 10 0 AGAELO CCC[C@@H](C)CNc1c[nH+]cc(C)c1 133508060 491037691 /nfs/dbraw/zinc/03/76/91/491037691.db2.gz XMUXYKAWDANDGP-SNVBAGLBSA-N 1 2 192.306 3.238 10 0 AGAELO CCC[C@H](C)CNc1c[nH+]cc(C)c1 133508272 491037752 /nfs/dbraw/zinc/03/77/52/491037752.db2.gz XMUXYKAWDANDGP-JTQLQIEISA-N 1 2 192.306 3.238 10 0 AGAELO C[C@@H](CC1CCC1)Nc1cccc[nH+]1 134133063 491038626 /nfs/dbraw/zinc/03/86/26/491038626.db2.gz ASVFBXIXXLQMEM-JTQLQIEISA-N 1 2 190.290 3.072 10 0 AGAELO C[C@H](CC1CCC1)Nc1cccc[nH+]1 134133259 491038632 /nfs/dbraw/zinc/03/86/32/491038632.db2.gz ASVFBXIXXLQMEM-SNVBAGLBSA-N 1 2 190.290 3.072 10 0 AGAELO Cc1c[nH+]cc(N[C@@H](C)CC(C)C)c1 134342147 491038665 /nfs/dbraw/zinc/03/86/65/491038665.db2.gz SVACQGJUJRINHY-NSHDSACASA-N 1 2 192.306 3.237 10 0 AGAELO Cc1c[nH+]cc(N[C@H](C)CC(C)C)c1 134342172 491038785 /nfs/dbraw/zinc/03/87/85/491038785.db2.gz SVACQGJUJRINHY-LLVKDONJSA-N 1 2 192.306 3.237 10 0 AGAELO CCc1c[nH+]ccc1[C@@H](C)C(C)C 307683199 491067411 /nfs/dbraw/zinc/06/74/11/491067411.db2.gz TYCYGPWHYJMPSV-JTQLQIEISA-N 1 2 177.291 3.404 10 0 AGAELO CC[N@@H+](c1ccccc1C)C(C)C 307755052 491070405 /nfs/dbraw/zinc/07/04/05/491070405.db2.gz CETOUYSWIFSFGX-UHFFFAOYSA-N 1 2 177.291 3.230 10 0 AGAELO CC[N@H+](c1ccccc1C)C(C)C 307755052 491070406 /nfs/dbraw/zinc/07/04/06/491070406.db2.gz CETOUYSWIFSFGX-UHFFFAOYSA-N 1 2 177.291 3.230 10 0 AGAELO CCc1c[nH+]ccc1[C@H](C)C(C)C 307683200 491067528 /nfs/dbraw/zinc/06/75/28/491067528.db2.gz TYCYGPWHYJMPSV-SNVBAGLBSA-N 1 2 177.291 3.404 10 0 AGAELO Cc1ccc(Nc2ccc(C)c[nH+]2)cc1 196626801 1188783201 /nfs/dbraw/zinc/78/32/01/1188783201.db2.gz CKFHUAQKMSRZHF-UHFFFAOYSA-N 1 2 198.269 3.442 10 0 AGAELO Cc1ccc(Nc2cccc(C)c2)[nH+]c1 196626789 1188783238 /nfs/dbraw/zinc/78/32/38/1188783238.db2.gz XVPKXLWPUALSNW-UHFFFAOYSA-N 1 2 198.269 3.442 10 0 AGAELO Cc1ccc(Nc2[nH+]cccc2C)cc1 196626843 1188783305 /nfs/dbraw/zinc/78/33/05/1188783305.db2.gz BGWQKOUOPGUIPM-UHFFFAOYSA-N 1 2 198.269 3.442 10 0 AGAELO Cc1cccc(Nc2[nH+]cccc2C)c1 196626826 1188783367 /nfs/dbraw/zinc/78/33/67/1188783367.db2.gz WOFGBEPUVBSDBO-UHFFFAOYSA-N 1 2 198.269 3.442 10 0 AGAELO CCCNc1cc(SCC)cc[nH+]1 227673250 1188788904 /nfs/dbraw/zinc/78/89/04/1188788904.db2.gz MHQNNHBUXCSWRL-UHFFFAOYSA-N 1 2 196.319 3.016 10 0 AGAELO C[C@@H](CCC[NH+]1CC1)C1CCCCC1 32184043 343100194 /nfs/dbraw/zinc/10/01/94/343100194.db2.gz IFBYFECMTBAGFD-LBPRGKRZSA-N 1 2 195.350 3.299 10 0 AGAELO CC(C)c1c[nH+]cc(C(C)C)c1 38282240 343186520 /nfs/dbraw/zinc/18/65/20/343186520.db2.gz ORCCCTYBDUJYQP-UHFFFAOYSA-N 1 2 163.264 3.328 10 0 AGAELO Cc1ccc2[nH]c(C(C)(C)C)[nH+]c2c1 38950412 343192328 /nfs/dbraw/zinc/19/23/28/343192328.db2.gz UNPBNEXLKINUEQ-UHFFFAOYSA-N 1 2 188.274 3.169 10 0 AGAELO Cc1ccc(Nc2ccccc2)c[nH+]1 39213871 343206452 /nfs/dbraw/zinc/20/64/52/343206452.db2.gz OXZPWQVOSPAABV-UHFFFAOYSA-N 1 2 184.242 3.134 10 0 AGAELO C(=Cc1c[nH]c[nH+]1)CCc1ccccc1 26169790 166045932 /nfs/dbraw/zinc/04/59/32/166045932.db2.gz GDDNXXWEGREXCA-UITAMQMPSA-N 1 2 198.269 3.056 10 0 AGAELO C(CCC[NH+]1CC1)CCC1CCCC1 39112486 166047110 /nfs/dbraw/zinc/04/71/10/166047110.db2.gz DFCNTQLNVSMGBL-UHFFFAOYSA-N 1 2 195.350 3.443 10 0 AGAELO C1=CC=Cc2cc3[nH+]c[nH]c3cc2C=C1 95922743 166073326 /nfs/dbraw/zinc/07/33/26/166073326.db2.gz YKWNONDEIGYKRW-UHFFFAOYSA-N 1 2 194.237 3.159 10 0 AGAELO C1=C[C@@H](Cc2[nH]c3ccccc3[nH+]2)CC1 95923039 166077424 /nfs/dbraw/zinc/07/74/24/166077424.db2.gz NINHJTKYDJQZFD-SNVBAGLBSA-N 1 2 198.269 3.072 10 0 AGAELO C1=C[C@H](Cc2[nH]c3ccccc3[nH+]2)CC1 95923038 166077794 /nfs/dbraw/zinc/07/77/94/166077794.db2.gz NINHJTKYDJQZFD-JTQLQIEISA-N 1 2 198.269 3.072 10 0 AGAELO C=COc1cc(C)[nH+]c2ccccc12 33865927 166211730 /nfs/dbraw/zinc/21/17/30/166211730.db2.gz TULIIJLKTRPTHY-UHFFFAOYSA-N 1 2 185.226 3.066 10 0 AGAELO CC(C)(C)CC[NH2+]c1ccc(O)cc1 61839448 166350833 /nfs/dbraw/zinc/35/08/33/166350833.db2.gz AICPJQDXQPLGFT-UHFFFAOYSA-N 1 2 193.290 3.240 10 0 AGAELO CC(C)n1c[nH+]c2c1[C@@H](C)CC[C@@H]2C 76088220 166651698 /nfs/dbraw/zinc/65/16/98/166651698.db2.gz BPCIMXZWSVNBLF-UWVGGRQHSA-N 1 2 192.306 3.465 10 0 AGAELO CCC(C)(C)[NH2+]c1ccc(N)cc1F 20584612 166784422 /nfs/dbraw/zinc/78/44/22/166784422.db2.gz BMEGFMQRBJZYKX-UHFFFAOYSA-N 1 2 196.269 3.008 10 0 AGAELO CCCNc1ccc2ccccc2[nH+]1 20546123 167005040 /nfs/dbraw/zinc/00/50/40/167005040.db2.gz PPLWWARQMSAQTQ-UHFFFAOYSA-N 1 2 186.258 3.057 10 0 AGAELO CCC[NH2+]c1ccc(OC(C)C)cc1 26516505 167006070 /nfs/dbraw/zinc/00/60/70/167006070.db2.gz JGKSPRFPJQJCBM-UHFFFAOYSA-N 1 2 193.290 3.296 10 0 AGAELO CCC[NH2+]c1ccc(OCCC)cc1 51785255 167006210 /nfs/dbraw/zinc/00/62/10/167006210.db2.gz IWMDLVAEVLFQAU-UHFFFAOYSA-N 1 2 193.290 3.297 10 0 AGAELO CCCOc1cccc2cc[nH+]cc12 90449115 167022094 /nfs/dbraw/zinc/02/20/94/167022094.db2.gz AXVXSMGICGHCAH-UHFFFAOYSA-N 1 2 187.242 3.024 10 0 AGAELO CCC[C@@H](C)C[NH2+]c1ccc(O)cc1 37131659 167029715 /nfs/dbraw/zinc/02/97/15/167029715.db2.gz JAOFSTDFFHNODV-SNVBAGLBSA-N 1 2 193.290 3.240 10 0 AGAELO CCC[C@@H](C)[NH2+]c1ccc(N)cc1F 20474842 167036358 /nfs/dbraw/zinc/03/63/58/167036358.db2.gz ZVNBMSCYOZWUKO-MRVPVSSYSA-N 1 2 196.269 3.008 10 0 AGAELO CCC[C@@H](C)c1[nH]c2ccccc2[nH+]1 37387792 167037799 /nfs/dbraw/zinc/03/77/99/167037799.db2.gz FOTFIDVNCPGUAP-SECBINFHSA-N 1 2 188.274 3.467 10 0 AGAELO CCC[C@H](C)C[NH2+]c1ccc(O)cc1 37131660 167068458 /nfs/dbraw/zinc/06/84/58/167068458.db2.gz JAOFSTDFFHNODV-JTQLQIEISA-N 1 2 193.290 3.240 10 0 AGAELO CCC[C@H](C)[NH2+]c1ccc(N)cc1F 20474843 167069420 /nfs/dbraw/zinc/06/94/20/167069420.db2.gz ZVNBMSCYOZWUKO-QMMMGPOBSA-N 1 2 196.269 3.008 10 0 AGAELO CCC[C@H](C)c1[nH]c2ccccc2[nH+]1 37387793 167072738 /nfs/dbraw/zinc/07/27/38/167072738.db2.gz FOTFIDVNCPGUAP-VIFPVBQESA-N 1 2 188.274 3.467 10 0 AGAELO CCCc1ccc(-c2c[nH]c[nH+]2)cc1 41203560 167103004 /nfs/dbraw/zinc/10/30/04/167103004.db2.gz CCYLTORIFHMIHW-UHFFFAOYSA-N 1 2 186.258 3.029 10 0 AGAELO CC[NH+](CC)c1ccc(C)c(C)c1 34127781 167171876 /nfs/dbraw/zinc/17/18/76/167171876.db2.gz JNMWNOFTCDEJHU-UHFFFAOYSA-N 1 2 177.291 3.150 10 0 AGAELO CC[NH2+]c1c(C)cc(OCC)cc1C 71456874 167305172 /nfs/dbraw/zinc/30/51/72/167305172.db2.gz ULDOHFRTLVSWNE-UHFFFAOYSA-N 1 2 193.290 3.134 10 0 AGAELO CC[NH2+]c1cc(C(C)C)c(O)cc1C 71455987 167306005 /nfs/dbraw/zinc/30/60/05/167306005.db2.gz KZHWTNBUZUJUGR-UHFFFAOYSA-N 1 2 193.290 3.256 10 0 AGAELO CC[NH2+]c1cc(C)c(OCC)cc1C 82588758 167307047 /nfs/dbraw/zinc/30/70/47/167307047.db2.gz BTHDGYIBWAZBNO-UHFFFAOYSA-N 1 2 193.290 3.134 10 0 AGAELO CC[NH2+]c1cc(C)c(OC)c(C)c1C 82588761 167307130 /nfs/dbraw/zinc/30/71/30/167307130.db2.gz ZIKFBKGPHRIOOW-UHFFFAOYSA-N 1 2 193.290 3.052 10 0 AGAELO CC[NH2+]c1ccc(OC(C)C)c(C)c1 82588760 167309192 /nfs/dbraw/zinc/30/91/92/167309192.db2.gz MNHUBIKEXNGXOA-UHFFFAOYSA-N 1 2 193.290 3.214 10 0 AGAELO CC[NH2+]c1ccc(OCC)c(C)c1C 71456625 167309615 /nfs/dbraw/zinc/30/96/15/167309615.db2.gz OXFJPRJUAGDLJK-UHFFFAOYSA-N 1 2 193.290 3.134 10 0 AGAELO CC[NH2+]c1ccc(O)c(C(C)(C)C)c1 71452299 167309958 /nfs/dbraw/zinc/30/99/58/167309958.db2.gz NSHRQGGLWKZDNK-UHFFFAOYSA-N 1 2 193.290 3.122 10 0 AGAELO CC[NH2+]c1ccc(OC(C)C)cc1C 37780602 167310432 /nfs/dbraw/zinc/31/04/32/167310432.db2.gz IOTQUKCPQDRFBG-UHFFFAOYSA-N 1 2 193.290 3.214 10 0 AGAELO CC[NH2+]c1ccc(OC(C)(C)C)cc1 82588759 167311044 /nfs/dbraw/zinc/31/10/44/167311044.db2.gz PCPMFWIELCUKSV-UHFFFAOYSA-N 1 2 193.290 3.296 10 0 AGAELO CC[NH2+]c1ccc(OC)c(C(C)C)c1 71455713 167311401 /nfs/dbraw/zinc/31/14/01/167311401.db2.gz FPYNRCRSPHFRHS-UHFFFAOYSA-N 1 2 193.290 3.250 10 0 AGAELO CC[NH2+]c1ccc(OCC(C)C)cc1 66165596 167311306 /nfs/dbraw/zinc/31/13/06/167311306.db2.gz LRRDTZOIFFBDIJ-UHFFFAOYSA-N 1 2 193.290 3.153 10 0 AGAELO CCc1[nH+]c2ccccc2n1C(C)C 572609 167777568 /nfs/dbraw/zinc/77/75/68/167777568.db2.gz FVLKWIAACXOKHN-UHFFFAOYSA-N 1 2 188.274 3.180 10 0 AGAELO COc1cc(C)c(C)cc1[NH2+]C(C)C 82588769 168229343 /nfs/dbraw/zinc/22/93/43/168229343.db2.gz ZLNPPYSATJSYSY-UHFFFAOYSA-N 1 2 193.290 3.132 10 0 AGAELO COc1cc(C)cc(C)c1[NH2+]C(C)C 82588776 168231274 /nfs/dbraw/zinc/23/12/74/168231274.db2.gz LEOGIEYUTDYQEZ-UHFFFAOYSA-N 1 2 193.290 3.132 10 0 AGAELO COc1cc(C)c([NH2+]C(C)C)cc1C 82588770 168231296 /nfs/dbraw/zinc/23/12/96/168231296.db2.gz VBATVSBXPSBQPW-UHFFFAOYSA-N 1 2 193.290 3.132 10 0 AGAELO COc1ccc([NH2+]CC(C)C)cc1C 42350230 168255363 /nfs/dbraw/zinc/25/53/63/168255363.db2.gz RUGLHHHUHJULJL-UHFFFAOYSA-N 1 2 193.290 3.072 10 0 AGAELO COc1ccc([NH2+]C(C)C)c(C)c1C 82588775 168255403 /nfs/dbraw/zinc/25/54/03/168255403.db2.gz CYOWUDCKKGPJNZ-UHFFFAOYSA-N 1 2 193.290 3.132 10 0 AGAELO COc1ccc2c[nH+]c(C3CC3)cc2c1 90548347 168266860 /nfs/dbraw/zinc/26/68/60/168266860.db2.gz BJXRGRFVAKXJAF-UHFFFAOYSA-N 1 2 199.253 3.121 10 0 AGAELO Cc1ccc(Cc2c[nH+]ccc2C)cc1 90378264 168817248 /nfs/dbraw/zinc/81/72/48/168817248.db2.gz MRDUXSUBIWXCBT-UHFFFAOYSA-N 1 2 197.281 3.289 10 0 AGAELO Cc1[nH+]c2cc(F)ccc2n1C(C)C 76210182 168957200 /nfs/dbraw/zinc/95/72/00/168957200.db2.gz HYDOYTXMXVHBAY-UHFFFAOYSA-N 1 2 192.237 3.065 10 0 AGAELO Cc1[nH+]ccc2c1[nH]c1cccc(C)c12 13587077 168971556 /nfs/dbraw/zinc/97/15/56/168971556.db2.gz LWSZZXCLYATSFV-UHFFFAOYSA-N 1 2 196.253 3.333 10 0 AGAELO Cc1[nH+]ccc2c3ccccc3n(C)c12 38812092 168971624 /nfs/dbraw/zinc/97/16/24/168971624.db2.gz LQSZHLJVECITAY-UHFFFAOYSA-N 1 2 196.253 3.035 10 0 biogenic AGAELO Fc1ccc(Oc2cc[nH+]cc2)cc1 141344547 169084876 /nfs/dbraw/zinc/08/48/76/169084876.db2.gz MGNUJEROOIXDLJ-UHFFFAOYSA-N 1 2 189.189 3.013 10 0 AGAELO CC1(C)CC[C@@H]([NH2+]OC2CCCC2)C1 136935045 343982794 /nfs/dbraw/zinc/98/27/94/343982794.db2.gz JRLQLDYODOPQJS-SNVBAGLBSA-N 1 2 197.322 3.029 10 0 AGAELO Cc1cc([NH2+]CCC(C)C)ccc1O 148240798 344052261 /nfs/dbraw/zinc/05/22/61/344052261.db2.gz HDUDWRFNDNXLHS-UHFFFAOYSA-N 1 2 193.290 3.159 10 0 AGAELO Cc1cc([NH2+]C2CCCC2)ccc1O 148383478 344054418 /nfs/dbraw/zinc/05/44/18/344054418.db2.gz CNZCZOVGOMGFLW-UHFFFAOYSA-N 1 2 191.274 3.055 10 0 AGAELO CCCCCC[NH2+]c1ccc(O)cc1 37131791 171026727 /nfs/dbraw/zinc/02/67/27/171026727.db2.gz WKZUDDNCUOCRND-UHFFFAOYSA-N 1 2 193.290 3.384 10 0 AGAELO CC(C)c1cc[nH+]c2c1CCCC2 39104864 171074738 /nfs/dbraw/zinc/07/47/38/171074738.db2.gz QBUVQLWKGWQAPX-UHFFFAOYSA-N 1 2 175.275 3.084 10 0 AGAELO Cc1cc[nH+]c(C(C)C)c1OC1CC1 95727656 171138197 /nfs/dbraw/zinc/13/81/97/171138197.db2.gz ULMDXUFAKJEFHM-UHFFFAOYSA-N 1 2 191.274 3.055 10 0 AGAELO Cc1ccc2[nH]c3c(C)[nH+]ccc3c2c1 13587076 171166557 /nfs/dbraw/zinc/16/65/57/171166557.db2.gz ROXZBNFSISGXRM-UHFFFAOYSA-N 1 2 196.253 3.333 10 0 AGAELO CC[NH+](CC)c1ccc(SC)cc1 223135966 344457429 /nfs/dbraw/zinc/45/74/29/344457429.db2.gz WMOQFVWOWSIWEM-UHFFFAOYSA-N 1 2 195.331 3.255 10 0 AGAELO CNc1cc(SC(C)(C)C)cc[nH+]1 227673296 344543853 /nfs/dbraw/zinc/54/38/53/344543853.db2.gz ZIBHKNIFPUSSFN-UHFFFAOYSA-N 1 2 196.319 3.014 10 0 AGAELO CCCNc1[nH+]ccc2ccsc12 307622800 346153657 /nfs/dbraw/zinc/15/36/57/346153657.db2.gz LQFYVWILMFHGDI-UHFFFAOYSA-N 1 2 192.287 3.118 10 0 AGAELO CCCc1[nH+]ccc2ccccc12 32188369 325598273 /nfs/dbraw/zinc/59/82/73/325598273.db2.gz WGBFAILGFRYCLA-UHFFFAOYSA-N 1 2 171.243 3.187 10 0 AGAELO Cc1cc(-c2ccsc2)cc(C)[nH+]1 110132 342927018 /nfs/dbraw/zinc/92/70/18/342927018.db2.gz SJVOZLZHZSWTSS-UHFFFAOYSA-N 1 2 189.283 3.427 10 0 AGAELO Cc1[nH+]c2cc3ccccc3cc2n1C 184654 342931224 /nfs/dbraw/zinc/93/12/24/342931224.db2.gz YOOTWGQEOZEBEG-UHFFFAOYSA-N 1 2 196.253 3.035 10 0 aggregator AGAELO Cc1[nH+]c2c3ccccc3ccc2n1C 348812 342934750 /nfs/dbraw/zinc/93/47/50/342934750.db2.gz ZTEQLQJAYZVHMO-UHFFFAOYSA-N 1 2 196.253 3.035 10 0 AGAELO CCOC(=[NH2+])c1ccc(C)c(Cl)c1 5315118 343001128 /nfs/dbraw/zinc/00/11/28/343001128.db2.gz MGATZRKTBRQFHT-UHFFFAOYSA-N 1 2 197.665 3.010 10 0 AGAELO Cc1cc2[nH+]ccc(C)c2cc1C 5331150 343001145 /nfs/dbraw/zinc/00/11/45/343001145.db2.gz GNHAJBXSCSHRCE-UHFFFAOYSA-N 1 2 171.243 3.160 10 0 AGAELO Cc1[nH+]cc(C)c2c1[nH]c1ccccc12 5730243 343007018 /nfs/dbraw/zinc/00/70/18/343007018.db2.gz FUBJJUYKQOLYAS-UHFFFAOYSA-N 1 2 196.253 3.333 10 0 biogenic AGAELO CCc1[nH+]ccc2c1[nH]c1ccccc12 5956084 343010390 /nfs/dbraw/zinc/01/03/90/343010390.db2.gz YTQRHYCHEIXUIU-UHFFFAOYSA-N 1 2 196.253 3.279 10 0 AGAELO c1ccc2[nH+]c(NCC3CC3)ccc2c1 20555287 343074239 /nfs/dbraw/zinc/07/42/39/343074239.db2.gz QEZZNKJKUGSLBX-UHFFFAOYSA-N 1 2 198.269 3.057 10 0 AGAELO C[C@H](CCC[NH+]1CC1)C1CCCCC1 32184045 343100182 /nfs/dbraw/zinc/10/01/82/343100182.db2.gz IFBYFECMTBAGFD-GFCCVEGCSA-N 1 2 195.350 3.299 10 0 AGAELO CCCNc1ccc([NH2+]CCC)cc1 34751550 343124907 /nfs/dbraw/zinc/12/49/07/343124907.db2.gz FBBCNGBQXAYBEA-UHFFFAOYSA-N 1 2 192.306 3.330 10 0 AGAELO Cc1ccc2[nH+]c(C(C)(C)C)[nH]c2c1 38950412 343192330 /nfs/dbraw/zinc/19/23/30/343192330.db2.gz UNPBNEXLKINUEQ-UHFFFAOYSA-N 1 2 188.274 3.169 10 0 AGAELO CCc1ccc(C)c(C(C)C)[nH+]1 39103897 343198807 /nfs/dbraw/zinc/19/88/07/343198807.db2.gz BIRYSLFLUXUZSH-UHFFFAOYSA-N 1 2 163.264 3.076 10 0 AGAELO CCc1[nH+]c(C(C)C)ccc1C 39103898 343198943 /nfs/dbraw/zinc/19/89/43/343198943.db2.gz ANGJMCOGKYYFAR-UHFFFAOYSA-N 1 2 163.264 3.076 10 0 AGAELO CCc1c[nH+]cc(C(C)C)c1C 39103872 343198975 /nfs/dbraw/zinc/19/89/75/343198975.db2.gz PPMKRYUCHPPYBO-UHFFFAOYSA-N 1 2 163.264 3.076 10 0 AGAELO CCc1cc(C)cc(C(C)C)[nH+]1 39103875 343199025 /nfs/dbraw/zinc/19/90/25/343199025.db2.gz LFUCQPNRVFJZCY-UHFFFAOYSA-N 1 2 163.264 3.076 10 0 AGAELO CC(C)c1ccc2c([nH+]1)CCCC2 39104866 343199318 /nfs/dbraw/zinc/19/93/18/343199318.db2.gz NZCCWNUIJHFYMY-UHFFFAOYSA-N 1 2 175.275 3.084 10 0 AGAELO Cc1[nH+]cccc1C1CCCCC1 39111382 343199336 /nfs/dbraw/zinc/19/93/36/343199336.db2.gz VBKWXTQIJURRCY-UHFFFAOYSA-N 1 2 175.275 3.438 10 0 AGAELO Cc1cc2cc(C)sc2c(C)[nH+]1 39123472 343202629 /nfs/dbraw/zinc/20/26/29/343202629.db2.gz REZHIPYIYOOZMK-UHFFFAOYSA-N 1 2 177.272 3.222 10 0 AGAELO Cc1[nH]c2ccc3ccccc3c2[nH+]1 39207825 343206060 /nfs/dbraw/zinc/20/60/60/343206060.db2.gz VTDHPZQPVRNKHZ-UHFFFAOYSA-N 1 2 182.226 3.025 10 0 AGAELO CC[C@@H](C)c1[nH]c2ccc(C)cc2[nH+]1 41043068 343226177 /nfs/dbraw/zinc/22/61/77/343226177.db2.gz UEJXGAGGOFCWSA-SECBINFHSA-N 1 2 188.274 3.385 10 0 AGAELO CC[C@@H](C)c1[nH]c2cc(C)ccc2[nH+]1 41043068 343226180 /nfs/dbraw/zinc/22/61/80/343226180.db2.gz UEJXGAGGOFCWSA-SECBINFHSA-N 1 2 188.274 3.385 10 0 AGAELO CC[C@H](C)c1[nH]c2ccc(C)cc2[nH+]1 41043069 343226366 /nfs/dbraw/zinc/22/63/66/343226366.db2.gz UEJXGAGGOFCWSA-VIFPVBQESA-N 1 2 188.274 3.385 10 0 AGAELO CC[C@H](C)c1[nH]c2cc(C)ccc2[nH+]1 41043069 343226369 /nfs/dbraw/zinc/22/63/69/343226369.db2.gz UEJXGAGGOFCWSA-VIFPVBQESA-N 1 2 188.274 3.385 10 0 AGAELO Cc1c[nH]c(-c2cccc(Cl)c2)[nH+]1 41206118 343232726 /nfs/dbraw/zinc/23/27/26/343232726.db2.gz PODROGPCZGDXQX-UHFFFAOYSA-N 1 2 192.649 3.039 10 0 AGAELO Cc1c[nH]c(-c2ccccc2Cl)[nH+]1 41206116 343232807 /nfs/dbraw/zinc/23/28/07/343232807.db2.gz SFAJCTXQFYRELK-UHFFFAOYSA-N 1 2 192.649 3.039 10 0 AGAELO c1ccc2[nH+]c(NC3CCC3)ccc2c1 52211600 343302248 /nfs/dbraw/zinc/30/22/48/343302248.db2.gz CNRPMQQBVOXIIS-UHFFFAOYSA-N 1 2 198.269 3.199 10 0 AGAELO C[C@H]1C[C@H]1Nc1ccc2ccccc2[nH+]1 52291729 343304815 /nfs/dbraw/zinc/30/48/15/343304815.db2.gz ZOYWZOXKYFVPBM-JOYOIKCWSA-N 1 2 198.269 3.055 10 0 AGAELO C[C@@H]1C[C@H]1Nc1ccc2ccccc2[nH+]1 52291727 343304910 /nfs/dbraw/zinc/30/49/10/343304910.db2.gz ZOYWZOXKYFVPBM-BXKDBHETSA-N 1 2 198.269 3.055 10 0 AGAELO C[C@H]1C[C@@H]1Nc1ccc2ccccc2[nH+]1 52291724 343304950 /nfs/dbraw/zinc/30/49/50/343304950.db2.gz ZOYWZOXKYFVPBM-CABZTGNLSA-N 1 2 198.269 3.055 10 0 AGAELO C[C@@H]1C[C@@H]1Nc1ccc2ccccc2[nH+]1 52291720 343305036 /nfs/dbraw/zinc/30/50/36/343305036.db2.gz ZOYWZOXKYFVPBM-SKDRFNHKSA-N 1 2 198.269 3.055 10 0 AGAELO CCC(C)(C)c1[nH]c2ccccc2[nH+]1 54403677 343323123 /nfs/dbraw/zinc/32/31/23/343323123.db2.gz CKDGYODFYRNUOQ-UHFFFAOYSA-N 1 2 188.274 3.251 10 0 AGAELO CC(C)c1[nH]c[nH+]c1-c1ccccc1 59430320 343344637 /nfs/dbraw/zinc/34/46/37/343344637.db2.gz YMEVZCCJJUTBRJ-UHFFFAOYSA-N 1 2 186.258 3.200 10 0 AGAELO CC[C@H](C)C[NH2+]c1ccc(C)c(N)c1 61702020 343360667 /nfs/dbraw/zinc/36/06/67/343360667.db2.gz SUGLAANHFQPGBF-VIFPVBQESA-N 1 2 192.306 3.035 10 0 AGAELO Cc1ccc([NH2+]CC(C)(C)C)cc1N 61701459 343360805 /nfs/dbraw/zinc/36/08/05/343360805.db2.gz UKBALXFKMKYBCA-UHFFFAOYSA-N 1 2 192.306 3.035 10 0 AGAELO CC[C@@H](C)C[NH2+]c1ccc(C)c(N)c1 61702019 343360907 /nfs/dbraw/zinc/36/09/07/343360907.db2.gz SUGLAANHFQPGBF-SECBINFHSA-N 1 2 192.306 3.035 10 0 AGAELO CC(C)[C@@H](C)c1[nH]c2ccccc2[nH+]1 69688088 343435093 /nfs/dbraw/zinc/43/50/93/343435093.db2.gz VNMHQEDEOIUZSC-SECBINFHSA-N 1 2 188.274 3.322 10 0 AGAELO CC(C)[C@H](C)c1[nH]c2ccccc2[nH+]1 69688092 343435145 /nfs/dbraw/zinc/43/51/45/343435145.db2.gz VNMHQEDEOIUZSC-VIFPVBQESA-N 1 2 188.274 3.322 10 0 AGAELO C[C@H](Nc1cccc[nH+]1)C1CCCC1 69805346 343443723 /nfs/dbraw/zinc/44/37/23/343443723.db2.gz BRZANLBNKRJQDZ-JTQLQIEISA-N 1 2 190.290 3.072 10 0 AGAELO C[C@@H](Nc1cccc[nH+]1)C1CCCC1 69805349 343443819 /nfs/dbraw/zinc/44/38/19/343443819.db2.gz BRZANLBNKRJQDZ-SNVBAGLBSA-N 1 2 190.290 3.072 10 0 AGAELO CC[C@@H](C)c1[nH]c2c(C)cccc2[nH+]1 70234968 343485152 /nfs/dbraw/zinc/48/51/52/343485152.db2.gz MZCMDDMKXSIRJT-MRVPVSSYSA-N 1 2 188.274 3.385 10 0 AGAELO CC[C@@H](C)c1[nH]c2cccc(C)c2[nH+]1 70234968 343485154 /nfs/dbraw/zinc/48/51/54/343485154.db2.gz MZCMDDMKXSIRJT-MRVPVSSYSA-N 1 2 188.274 3.385 10 0 AGAELO CCCCc1[nH]c2c(C)cccc2[nH+]1 70234973 343485222 /nfs/dbraw/zinc/48/52/22/343485222.db2.gz KWXMCOSRMGUVNJ-UHFFFAOYSA-N 1 2 188.274 3.214 10 0 AGAELO CCCCc1[nH]c2cccc(C)c2[nH+]1 70234973 343485223 /nfs/dbraw/zinc/48/52/23/343485223.db2.gz KWXMCOSRMGUVNJ-UHFFFAOYSA-N 1 2 188.274 3.214 10 0 AGAELO CC[C@H](C)c1[nH]c2c(C)cccc2[nH+]1 70234970 343485243 /nfs/dbraw/zinc/48/52/43/343485243.db2.gz MZCMDDMKXSIRJT-QMMMGPOBSA-N 1 2 188.274 3.385 10 0 AGAELO CC[C@H](C)c1[nH]c2cccc(C)c2[nH+]1 70234970 343485245 /nfs/dbraw/zinc/48/52/45/343485245.db2.gz MZCMDDMKXSIRJT-QMMMGPOBSA-N 1 2 188.274 3.385 10 0 AGAELO CCCCc1[nH]c2ccc(F)cc2[nH+]1 70235035 343485310 /nfs/dbraw/zinc/48/53/10/343485310.db2.gz GQRYSNCTPPYYHT-UHFFFAOYSA-N 1 2 192.237 3.045 10 0 AGAELO Cc1cccc2[nH+]c(C(C)(C)C)[nH]c12 70262730 343485569 /nfs/dbraw/zinc/48/55/69/343485569.db2.gz JVUWWEPNRRXFQM-UHFFFAOYSA-N 1 2 188.274 3.169 10 0 AGAELO Cc1cccc2[nH]c(C(C)(C)C)[nH+]c12 70262730 343485571 /nfs/dbraw/zinc/48/55/71/343485571.db2.gz JVUWWEPNRRXFQM-UHFFFAOYSA-N 1 2 188.274 3.169 10 0 AGAELO Cc1cc(O)ccc1[NH2+]C1CCCC1 70634927 343511167 /nfs/dbraw/zinc/51/11/67/343511167.db2.gz FJAXQAVXPRUCHW-UHFFFAOYSA-N 1 2 191.274 3.055 10 0 AGAELO Cc1cc(C)c2c(C)cc[nH+]c2c1 72139593 343559399 /nfs/dbraw/zinc/55/93/99/343559399.db2.gz KZZXZRKAUIZKQQ-UHFFFAOYSA-N 1 2 171.243 3.160 10 0 AGAELO Cc1cccc(C)c1Nc1cccc[nH+]1 82714471 343611419 /nfs/dbraw/zinc/61/14/19/343611419.db2.gz JFOFKAMVQRNPPL-UHFFFAOYSA-N 1 2 198.269 3.442 10 0 AGAELO CCc1[nH]c2ccc3ccccc3c2[nH+]1 95924236 343690565 /nfs/dbraw/zinc/69/05/65/343690565.db2.gz BDLRDIZNCDRKEO-UHFFFAOYSA-N 1 2 196.253 3.279 10 0 AGAELO CCc1ccccc1[NH+](CC)CC 113884500 343760998 /nfs/dbraw/zinc/76/09/98/343760998.db2.gz IXCKOXLJNNFOCM-UHFFFAOYSA-N 1 2 177.291 3.095 10 0 AGAELO C=C(c1cc(C)cc(C)c1)c1[nH]cc[nH+]1 114416728 343762499 /nfs/dbraw/zinc/76/24/99/343762499.db2.gz VZJIZCXTYFNWRR-UHFFFAOYSA-N 1 2 198.269 3.088 10 0 AGAELO C=C(c1[nH]cc[nH+]1)c1cccc(C)c1C 114418972 343762574 /nfs/dbraw/zinc/76/25/74/343762574.db2.gz MSZJWNFQOOILPU-UHFFFAOYSA-N 1 2 198.269 3.088 10 0 AGAELO C=C(c1[nH]cc[nH+]1)c1cc(C)ccc1C 114419314 343762643 /nfs/dbraw/zinc/76/26/43/343762643.db2.gz YUHKZZQOOMRZMH-UHFFFAOYSA-N 1 2 198.269 3.088 10 0 AGAELO C=C(c1[nH]cc[nH+]1)c1c(C)cccc1C 114420625 343762795 /nfs/dbraw/zinc/76/27/95/343762795.db2.gz JFEKBDHGBISYHA-UHFFFAOYSA-N 1 2 198.269 3.088 10 0 AGAELO CCC(CC)[NH2+]c1ccc(N)c(F)c1 127086948 343804408 /nfs/dbraw/zinc/80/44/08/343804408.db2.gz XGPVDBMELIGZJA-UHFFFAOYSA-N 1 2 196.269 3.008 10 0 AGAELO CC1(C)CCC[C@@H]([NH2+]OC(C)(C)C)C1 134484080 343943692 /nfs/dbraw/zinc/94/36/92/343943692.db2.gz UIXIMCSNIXAIRF-SNVBAGLBSA-N 1 2 199.338 3.275 10 0 AGAELO CC(C)(C)O[NH2+]C1CCCCCC1 134482323 343943800 /nfs/dbraw/zinc/94/38/00/343943800.db2.gz ZBWHKWKAZUIODD-UHFFFAOYSA-N 1 2 185.311 3.029 10 0 AGAELO CC1(C)CCC([NH2+]OC(C)(C)C)CC1 134489301 343943911 /nfs/dbraw/zinc/94/39/11/343943911.db2.gz PARHRQMXVGRXRU-UHFFFAOYSA-N 1 2 199.338 3.275 10 0 AGAELO CC1(C)CCC[C@H]([NH2+]OC(C)(C)C)C1 134484061 343943941 /nfs/dbraw/zinc/94/39/41/343943941.db2.gz UIXIMCSNIXAIRF-JTQLQIEISA-N 1 2 199.338 3.275 10 0 AGAELO Cc1cc2[nH+]cn(C(C)C)c2cc1C 135792280 343967968 /nfs/dbraw/zinc/96/79/68/343967968.db2.gz RDWYZVRVIINWPN-UHFFFAOYSA-N 1 2 188.274 3.234 10 0 AGAELO C[C@@H]1CCCC[C@@H]1[NH2+]OC1CCCC1 136902986 343982266 /nfs/dbraw/zinc/98/22/66/343982266.db2.gz ZQGDUYPTSRFQOC-PWSUYJOCSA-N 1 2 197.322 3.029 10 0 AGAELO C[C@H]1CCCC[C@H]1[NH2+]OC1CCCC1 136903117 343982350 /nfs/dbraw/zinc/98/23/50/343982350.db2.gz ZQGDUYPTSRFQOC-CMPLNLGQSA-N 1 2 197.322 3.029 10 0 AGAELO C[C@H]1CCCC[C@@H]1[NH2+]OC1CCCC1 136903033 343982358 /nfs/dbraw/zinc/98/23/58/343982358.db2.gz ZQGDUYPTSRFQOC-JQWIXIFHSA-N 1 2 197.322 3.029 10 0 AGAELO C[C@@H]1CCCC[C@H]1[NH2+]OC1CCCC1 136903080 343982392 /nfs/dbraw/zinc/98/23/92/343982392.db2.gz ZQGDUYPTSRFQOC-ZYHUDNBSSA-N 1 2 197.322 3.029 10 0 AGAELO C1CCCC([NH2+]OC2CCCC2)CC1 136927902 343982734 /nfs/dbraw/zinc/98/27/34/343982734.db2.gz KRFKHPFSRGSUAN-UHFFFAOYSA-N 1 2 197.322 3.173 10 0 AGAELO CC1(C)CCC[C@@H]1[NH2+]OC1CCCC1 136943841 343982778 /nfs/dbraw/zinc/98/27/78/343982778.db2.gz DTOYEIYVIGGLKK-NSHDSACASA-N 1 2 197.322 3.029 10 0 AGAELO CC1CCC([NH2+]OC2CCCC2)CC1 136938649 343982853 /nfs/dbraw/zinc/98/28/53/343982853.db2.gz IUPFVEWMCIFTRU-UHFFFAOYSA-N 1 2 197.322 3.029 10 0 AGAELO CC1(C)CC[C@H]([NH2+]OC2CCCC2)C1 136934994 343982879 /nfs/dbraw/zinc/98/28/79/343982879.db2.gz JRLQLDYODOPQJS-JTQLQIEISA-N 1 2 197.322 3.029 10 0 AGAELO CC1(C)CCC[C@H]1[NH2+]OC1CCCC1 136943869 343982913 /nfs/dbraw/zinc/98/29/13/343982913.db2.gz DTOYEIYVIGGLKK-LLVKDONJSA-N 1 2 197.322 3.029 10 0 AGAELO Cc1cc(C)c([NH+]2CCCC2)c(C)c1 140503025 344000420 /nfs/dbraw/zinc/00/04/20/344000420.db2.gz PYLLHSPAYXASHU-UHFFFAOYSA-N 1 2 189.302 3.212 10 0 AGAELO CC1(C)CC(C)(C)c2c[nH+]ccc21 141872014 344008911 /nfs/dbraw/zinc/00/89/11/344008911.db2.gz JCVYYBMHLIETSL-UHFFFAOYSA-N 1 2 175.275 3.041 10 0 AGAELO Cc1ccc(Oc2cc[nH+]cc2)c(C)c1 145580816 344034352 /nfs/dbraw/zinc/03/43/52/344034352.db2.gz BUOFFPZNVIIQNA-UHFFFAOYSA-N 1 2 199.253 3.491 10 0 AGAELO CCC=C(c1ccccc1)c1c[nH]c[nH+]1 145753316 344035496 /nfs/dbraw/zinc/03/54/96/344035496.db2.gz XMOQSLNBPBGKCJ-SDQBBNPISA-N 1 2 198.269 3.251 10 0 AGAELO Cc1cc([NH2+][C@H](C)C(C)C)ccc1O 148184054 344049980 /nfs/dbraw/zinc/04/99/80/344049980.db2.gz QEOFTXMHTFGWBV-SNVBAGLBSA-N 1 2 193.290 3.157 10 0 AGAELO Cc1cc([NH2+][C@@H](C)C(C)C)ccc1O 148183875 344050322 /nfs/dbraw/zinc/05/03/22/344050322.db2.gz QEOFTXMHTFGWBV-JTQLQIEISA-N 1 2 193.290 3.157 10 0 AGAELO CCC[C@@H](C)[NH2+]c1ccc(O)c(C)c1 148192727 344050381 /nfs/dbraw/zinc/05/03/81/344050381.db2.gz FCFICLHMXHNOMK-SNVBAGLBSA-N 1 2 193.290 3.301 10 0 AGAELO CCC[C@H](C)[NH2+]c1ccc(O)c(C)c1 148192914 344050406 /nfs/dbraw/zinc/05/04/06/344050406.db2.gz FCFICLHMXHNOMK-JTQLQIEISA-N 1 2 193.290 3.301 10 0 AGAELO Cc1cc(N)c(Cl)cc1[NH2+]C(C)C 158732165 344131641 /nfs/dbraw/zinc/13/16/41/344131641.db2.gz NNMBUYVHGLOWHM-UHFFFAOYSA-N 1 2 198.697 3.051 10 0 AGAELO C[C@@H](c1[nH]c2ccccc2[nH+]1)C1CC1 163716912 344227863 /nfs/dbraw/zinc/22/78/63/344227863.db2.gz NGAKZTPZJGYXLX-MRVPVSSYSA-N 1 2 186.258 3.076 10 0 AGAELO C[C@H](c1[nH]c2ccccc2[nH+]1)C1CC1 163717027 344228037 /nfs/dbraw/zinc/22/80/37/344228037.db2.gz NGAKZTPZJGYXLX-QMMMGPOBSA-N 1 2 186.258 3.076 10 0 AGAELO Cc1cccc(Nc2cccc[nH+]2)c1C 169387920 344350902 /nfs/dbraw/zinc/35/09/02/344350902.db2.gz XRIANNKZRHOIEJ-UHFFFAOYSA-N 1 2 198.269 3.442 10 0 AGAELO CC1(C)[C@H]2CC[C@]1(C)c1c[nH+]ccc12 221794776 344446003 /nfs/dbraw/zinc/44/60/03/344446003.db2.gz SMSKBZGDQQJGES-GXFFZTMASA-N 1 2 187.286 3.257 10 0 AGAELO CC[C@@H](C)c1ccc(C)c(C)[nH+]1 222345647 344451483 /nfs/dbraw/zinc/45/14/83/344451483.db2.gz HECCRAYGUVSBGU-MRVPVSSYSA-N 1 2 163.264 3.212 10 0 AGAELO CC[C@H](C)c1ccc(C)c(C)[nH+]1 222345708 344451585 /nfs/dbraw/zinc/45/15/85/344451585.db2.gz HECCRAYGUVSBGU-QMMMGPOBSA-N 1 2 163.264 3.212 10 0 AGAELO CCNc1cc(SC(C)C)cc[nH+]1 227673791 344543882 /nfs/dbraw/zinc/54/38/82/344543882.db2.gz ZKCIOCGOLFPUIE-UHFFFAOYSA-N 1 2 196.319 3.014 10 0 AGAELO CC[C@@H](C)c1cn2ccc(C)cc2[nH+]1 228016317 344555183 /nfs/dbraw/zinc/55/51/83/344555183.db2.gz MZYULWONAUUHJE-SNVBAGLBSA-N 1 2 188.274 3.156 10 0 AGAELO CC[C@H](C)c1cn2cc(C)ccc2[nH+]1 228010421 344555217 /nfs/dbraw/zinc/55/52/17/344555217.db2.gz GVQHKVHFMFERSP-JTQLQIEISA-N 1 2 188.274 3.156 10 0 AGAELO CC[C@H](C)c1cn2cccc(C)c2[nH+]1 228017692 344555236 /nfs/dbraw/zinc/55/52/36/344555236.db2.gz VEPVNZKVGIMMBD-VIFPVBQESA-N 1 2 188.274 3.156 10 0 AGAELO CC[C@H](C)c1cn2ccc(C)cc2[nH+]1 228016328 344555340 /nfs/dbraw/zinc/55/53/40/344555340.db2.gz MZYULWONAUUHJE-JTQLQIEISA-N 1 2 188.274 3.156 10 0 AGAELO CC[C@@H](C)c1cn2cccc(C)c2[nH+]1 228017681 344555370 /nfs/dbraw/zinc/55/53/70/344555370.db2.gz VEPVNZKVGIMMBD-SECBINFHSA-N 1 2 188.274 3.156 10 0 AGAELO CC[C@@H](C)c1cn2cc(C)ccc2[nH+]1 228010412 344555383 /nfs/dbraw/zinc/55/53/83/344555383.db2.gz GVQHKVHFMFERSP-SNVBAGLBSA-N 1 2 188.274 3.156 10 0 AGAELO CC[C@@H](C)c1cn2c(C)cccc2[nH+]1 228012940 344555514 /nfs/dbraw/zinc/55/55/14/344555514.db2.gz WWHKKIUMDJYAKG-SECBINFHSA-N 1 2 188.274 3.156 10 0 AGAELO CC[C@H](C)c1cn2c(C)cccc2[nH+]1 228012953 344555662 /nfs/dbraw/zinc/55/56/62/344555662.db2.gz WWHKKIUMDJYAKG-VIFPVBQESA-N 1 2 188.274 3.156 10 0 AGAELO CC[C@@H](C)[NH2+]c1ccc(O)c(Cl)c1 232393173 344676403 /nfs/dbraw/zinc/67/64/03/344676403.db2.gz KUASDZMJZVQUPK-SSDOTTSWSA-N 1 2 199.681 3.256 10 0 AGAELO Oc1ccc([NH2+]C2CCC2)cc1Cl 232392140 344676428 /nfs/dbraw/zinc/67/64/28/344676428.db2.gz CKDUWOIRVFPZRM-UHFFFAOYSA-N 1 2 197.665 3.010 10 0 AGAELO CC(C)C[NH2+]c1ccc(O)c(Cl)c1 232391620 344676469 /nfs/dbraw/zinc/67/64/69/344676469.db2.gz WLBPTWALCDESMZ-UHFFFAOYSA-N 1 2 199.681 3.114 10 0 AGAELO CC[C@H](C)[NH2+]c1ccc(O)c(Cl)c1 232393174 344676486 /nfs/dbraw/zinc/67/64/86/344676486.db2.gz KUASDZMJZVQUPK-ZETCQYMHSA-N 1 2 199.681 3.256 10 0 AGAELO CCOC(=[NH2+])c1ccc(Cl)cc1C 233642964 344703595 /nfs/dbraw/zinc/70/35/95/344703595.db2.gz GYAJUODUTYBZFL-UHFFFAOYSA-N 1 2 197.665 3.010 10 0 AGAELO CCCC[NH2+]c1cc(C)c(C)cc1N 238208173 344795900 /nfs/dbraw/zinc/79/59/00/344795900.db2.gz RYFIOGVRYOKUNE-UHFFFAOYSA-N 1 2 192.306 3.098 10 0 AGAELO CC(C)SCc1[nH+]ccn1C(C)C 257954601 344943685 /nfs/dbraw/zinc/94/36/85/344943685.db2.gz XMHGFHXAHGIXBN-UHFFFAOYSA-N 1 2 198.335 3.106 10 0 AGAELO CCC(C)(C)CNc1c[nH+]ccc1C 306174886 345065369 /nfs/dbraw/zinc/06/53/69/345065369.db2.gz MHRQPDNHRBRGJN-UHFFFAOYSA-N 1 2 192.306 3.238 10 0 AGAELO CCc1[nH]c2c(C)c(Cl)ccc2[nH+]1 306177295 345067798 /nfs/dbraw/zinc/06/77/98/345067798.db2.gz XMSXPIPBJYPRJB-UHFFFAOYSA-N 1 2 194.665 3.087 10 0 AGAELO CCc1[nH]c2ccc(Cl)c(C)c2[nH+]1 306177295 345067800 /nfs/dbraw/zinc/06/78/00/345067800.db2.gz XMSXPIPBJYPRJB-UHFFFAOYSA-N 1 2 194.665 3.087 10 0 AGAELO CCC(C)(C)C[NH2+]c1ccc(O)cc1 306178215 345068850 /nfs/dbraw/zinc/06/88/50/345068850.db2.gz PIQCETJYBHGEMQ-UHFFFAOYSA-N 1 2 193.290 3.240 10 0 AGAELO CCO[NH2+][C@H]1CCCCC12CCCC2 306488237 345358922 /nfs/dbraw/zinc/35/89/22/345358922.db2.gz JUXCODIQUFARBJ-NSHDSACASA-N 1 2 197.322 3.031 10 0 AGAELO CCO[NH2+][C@@H]1CCCCC12CCCC2 306488235 345359215 /nfs/dbraw/zinc/35/92/15/345359215.db2.gz JUXCODIQUFARBJ-LLVKDONJSA-N 1 2 197.322 3.031 10 0 AGAELO Cc1ccc(CSC(C)C)c(C)[nH+]1 306536325 345409035 /nfs/dbraw/zinc/40/90/35/345409035.db2.gz KIBFNYWJNCRMPF-UHFFFAOYSA-N 1 2 195.331 3.340 10 0 AGAELO CC[C@@H](Nc1cccc[nH+]1)C(C)(C)C 306614307 345487416 /nfs/dbraw/zinc/48/74/16/345487416.db2.gz LVQMPAYHIUDNIA-SNVBAGLBSA-N 1 2 192.306 3.318 10 0 AGAELO CC[C@H](Nc1cccc[nH+]1)C(C)(C)C 306614306 345487477 /nfs/dbraw/zinc/48/74/77/345487477.db2.gz LVQMPAYHIUDNIA-JTQLQIEISA-N 1 2 192.306 3.318 10 0 AGAELO CC[C@@H](Nc1cccc[nH+]1)C1CCC1 306700553 345555361 /nfs/dbraw/zinc/55/53/61/345555361.db2.gz FRGMLKNAXACLOY-LLVKDONJSA-N 1 2 190.290 3.072 10 0 AGAELO CC[C@H](Nc1cccc[nH+]1)C1CCC1 306700554 345555399 /nfs/dbraw/zinc/55/53/99/345555399.db2.gz FRGMLKNAXACLOY-NSHDSACASA-N 1 2 190.290 3.072 10 0 AGAELO CC(C)[C@H](C)C[NH2+]c1ccc(O)cc1 306737214 345584073 /nfs/dbraw/zinc/58/40/73/345584073.db2.gz YOQFUZJYRNSSCI-SNVBAGLBSA-N 1 2 193.290 3.096 10 0 AGAELO CC(C)[C@@H](C)C[NH2+]c1ccc(O)cc1 306737213 345584344 /nfs/dbraw/zinc/58/43/44/345584344.db2.gz YOQFUZJYRNSSCI-JTQLQIEISA-N 1 2 193.290 3.096 10 0 AGAELO CC(C)Nc1[nH+]ccc2ccsc12 307040937 345772421 /nfs/dbraw/zinc/77/24/21/345772421.db2.gz JZVLHHXILWHWNH-UHFFFAOYSA-N 1 2 192.287 3.117 10 0 AGAELO CC(C)(C)O[NH2+][C@H]1CCCC12CCC2 307108576 345814462 /nfs/dbraw/zinc/81/44/62/345814462.db2.gz AYHDUJOXJZTREG-JTQLQIEISA-N 1 2 197.322 3.029 10 0 AGAELO CC(C)(C)O[NH2+][C@@H]1CCCC12CCC2 307108584 345814540 /nfs/dbraw/zinc/81/45/40/345814540.db2.gz AYHDUJOXJZTREG-SNVBAGLBSA-N 1 2 197.322 3.029 10 0 AGAELO CC(C)(C)C(C)(C)Nc1cccc[nH+]1 307345699 345984797 /nfs/dbraw/zinc/98/47/97/345984797.db2.gz WGRLOFPMLFOXRH-UHFFFAOYSA-N 1 2 192.306 3.318 10 0 AGAELO CC[N@@H+](c1cccc(C)c1)C(C)C 307758461 346225715 /nfs/dbraw/zinc/22/57/15/346225715.db2.gz OTGMPZDZENMZOD-UHFFFAOYSA-N 1 2 177.291 3.230 10 0 AGAELO CC[N@H+](c1cccc(C)c1)C(C)C 307758461 346225719 /nfs/dbraw/zinc/22/57/19/346225719.db2.gz OTGMPZDZENMZOD-UHFFFAOYSA-N 1 2 177.291 3.230 10 0 AGAELO CCCSCc1[nH+]ccn1C(C)C 308223810 346272441 /nfs/dbraw/zinc/27/24/41/346272441.db2.gz MGQILDNYSHFKOT-UHFFFAOYSA-N 1 2 198.335 3.107 10 0 AGAELO CCCSCc1ccc(C)[nH+]c1C 308227205 346272662 /nfs/dbraw/zinc/27/26/62/346272662.db2.gz NJAYZLMMKPDRRL-UHFFFAOYSA-N 1 2 195.331 3.342 10 0 AGAELO C1CCC(C2=[NH+]CCCS2)CC1 584624816 346732276 /nfs/dbraw/zinc/73/22/76/346732276.db2.gz ZEPGBUZHYUUMHK-UHFFFAOYSA-N 1 2 183.320 3.102 10 0 AGAELO CCC[C@H](C)CCCn1cc[nH+]c1 625228628 347284807 /nfs/dbraw/zinc/28/48/07/347284807.db2.gz ZJQIAQVCUWAZRO-NSHDSACASA-N 1 2 180.295 3.100 10 0 AGAELO CCC[C@@H](C)CCCn1cc[nH+]c1 625228625 347284867 /nfs/dbraw/zinc/28/48/67/347284867.db2.gz ZJQIAQVCUWAZRO-LLVKDONJSA-N 1 2 180.295 3.100 10 0 AGAELO CCCc1ccccc1-c1c[nH]c[nH+]1 629764432 347357689 /nfs/dbraw/zinc/35/76/89/347357689.db2.gz CGVIZHPEZWXFHN-UHFFFAOYSA-N 1 2 186.258 3.029 10 0 AGAELO CCCc1ccccc1-c1[nH]cc[nH+]1 629765189 347357730 /nfs/dbraw/zinc/35/77/30/347357730.db2.gz YYHGVNCSAUJYCR-UHFFFAOYSA-N 1 2 186.258 3.029 10 0 AGAELO CC(C)CCc1[nH]c2ccccc2[nH+]1 5114420 351337366 /nfs/dbraw/zinc/33/73/66/351337366.db2.gz WZJCXUYUKDHVTK-UHFFFAOYSA-N 1 2 188.274 3.152 10 0 AGAELO c1ccc2cc(-c3c[nH]c[nH+]3)ccc2c1 13674488 351370858 /nfs/dbraw/zinc/37/08/58/351370858.db2.gz CTUKWPHHWRYGEH-UHFFFAOYSA-N 1 2 194.237 3.230 10 0 in-vivo AGAELO c1ccc2cc(-n3cc[nH+]c3)ccc2c1 13674480 351371128 /nfs/dbraw/zinc/37/11/28/351371128.db2.gz LHAAPZJTEBPKBJ-UHFFFAOYSA-N 1 2 194.237 3.026 10 0 in-vivo AGAELO CC(C)C[C@@H](C)[NH2+]c1ccc(O)cc1 37132049 351463392 /nfs/dbraw/zinc/46/33/92/351463392.db2.gz NZUWJMQBHGQBHT-SNVBAGLBSA-N 1 2 193.290 3.239 10 0 AGAELO CC(C)C[C@H](C)[NH2+]c1ccc(O)cc1 37132051 351463397 /nfs/dbraw/zinc/46/33/97/351463397.db2.gz NZUWJMQBHGQBHT-JTQLQIEISA-N 1 2 193.290 3.239 10 0 AGAELO c1ccc(NCCC2CCCC2)[nH+]c1 37996263 351477233 /nfs/dbraw/zinc/47/72/33/351477233.db2.gz GNWJCAFYASHCSY-UHFFFAOYSA-N 1 2 190.290 3.074 10 0 AGAELO Cc1cc(O)ccc1[NH2+][C@@H](C)C(C)C 70735636 371644749 /nfs/dbraw/zinc/64/47/49/371644749.db2.gz KWPSKMDIWDNMEW-JTQLQIEISA-N 1 2 193.290 3.157 10 0 AGAELO CC[C@H](C)C[NH2+]c1ccc(O)cc1C 70735759 371644971 /nfs/dbraw/zinc/64/49/71/371644971.db2.gz DSSDVLTXUUMSJY-VIFPVBQESA-N 1 2 193.290 3.159 10 0 AGAELO Cc1cc(O)ccc1[NH2+]CCC(C)C 70735686 371645033 /nfs/dbraw/zinc/64/50/33/371645033.db2.gz UVHQPSYXSHXEAF-UHFFFAOYSA-N 1 2 193.290 3.159 10 0 AGAELO CCC(CC)[NH2+]c1ccc(O)cc1C 70735774 371645163 /nfs/dbraw/zinc/64/51/63/371645163.db2.gz UYKSWEHYGUGQCL-UHFFFAOYSA-N 1 2 193.290 3.301 10 0 AGAELO CC[C@@H](C)C[NH2+]c1ccc(O)cc1C 70735757 371645245 /nfs/dbraw/zinc/64/52/45/371645245.db2.gz DSSDVLTXUUMSJY-SECBINFHSA-N 1 2 193.290 3.159 10 0 AGAELO Cc1cc(O)ccc1[NH2+][C@H](C)C(C)C 70735638 371645371 /nfs/dbraw/zinc/64/53/71/371645371.db2.gz KWPSKMDIWDNMEW-SNVBAGLBSA-N 1 2 193.290 3.157 10 0 AGAELO CCc1cc[nH+]cc1N[C@H](C)C(C)C 651979317 409342622 /nfs/dbraw/zinc/34/26/22/409342622.db2.gz IWQNYJOJIWYWKZ-SNVBAGLBSA-N 1 2 192.306 3.100 10 0 AGAELO CCc1cc[nH+]cc1N[C@@H](C)C(C)C 651979316 409343355 /nfs/dbraw/zinc/34/33/55/409343355.db2.gz IWQNYJOJIWYWKZ-JTQLQIEISA-N 1 2 192.306 3.100 10 0 AGAELO Cc1ccc2c([nH+]1)CCCCCC2 196433369 409506832 /nfs/dbraw/zinc/50/68/32/409506832.db2.gz JZGTYUWQSKHPKI-UHFFFAOYSA-N 1 2 175.275 3.049 10 0 AGAELO CC1(C)CCCC[C@@H]1Cn1cc[nH+]c1 660023859 409577195 /nfs/dbraw/zinc/57/71/95/409577195.db2.gz WZIPNRNQVHDNMQ-LLVKDONJSA-N 1 2 192.306 3.100 10 0 AGAELO CC1(C)CCCC[C@H]1Cn1cc[nH+]c1 660023860 409577593 /nfs/dbraw/zinc/57/75/93/409577593.db2.gz WZIPNRNQVHDNMQ-NSHDSACASA-N 1 2 192.306 3.100 10 0 AGAELO CCC(C)(C)CCOc1cc[nH+]cc1 664014359 409807449 /nfs/dbraw/zinc/80/74/49/409807449.db2.gz ANHGNSKIHSFKCQ-UHFFFAOYSA-N 1 2 193.290 3.287 10 0 AGAELO C/C=C/CNc1[nH+]ccc(C)c1Cl 624656683 410145119 /nfs/dbraw/zinc/14/51/19/410145119.db2.gz YIOJHHUIFBYJSV-ONEGZZNKSA-N 1 2 196.681 3.031 10 0 AGAELO C/C=C\CNc1[nH+]ccc(C)c1Cl 624656682 410146099 /nfs/dbraw/zinc/14/60/99/410146099.db2.gz YIOJHHUIFBYJSV-ARJAWSKDSA-N 1 2 196.681 3.031 10 0 AGAELO CCc1cc[nH+]cc1NCC(C)(C)C 650243277 410258969 /nfs/dbraw/zinc/25/89/69/410258969.db2.gz RSLNFHBDWOHTJP-UHFFFAOYSA-N 1 2 192.306 3.102 10 0 AGAELO CC[C@H]([NH2+]OCC(C)C)C1CCCC1 387521392 573111270 /nfs/dbraw/zinc/11/12/70/573111270.db2.gz HWTXBXWVYJMMHD-LBPRGKRZSA-N 1 2 199.338 3.132 10 0 AGAELO CCSCc1[nH+]c(C)cn1C(C)C 257968093 573200667 /nfs/dbraw/zinc/20/06/67/573200667.db2.gz ZLVDHIRAGXGBJJ-UHFFFAOYSA-N 1 2 198.335 3.026 10 0 AGAELO CC[NH2+]c1c(C)cc(C)c(C)c1OC 259036369 573205783 /nfs/dbraw/zinc/20/57/83/573205783.db2.gz INQXEGPARGFHTJ-UHFFFAOYSA-N 1 2 193.290 3.052 10 0 AGAELO CSC(=[NH2+])c1coc2ccccc12 259381381 573225362 /nfs/dbraw/zinc/22/53/62/573225362.db2.gz XOCIXLGDEPDLBQ-UHFFFAOYSA-N 1 2 191.255 3.121 10 0 AGAELO CC1=C(C)C[C@@H](Cc2c[nH]c[nH+]2)CC1 115897716 573230283 /nfs/dbraw/zinc/23/02/83/573230283.db2.gz NATSBCKHSSGXLA-NSHDSACASA-N 1 2 190.290 3.089 10 0 AGAELO CC1=C(C)C[C@@H](Cc2c[nH+]c[nH]2)CC1 115897716 573230286 /nfs/dbraw/zinc/23/02/86/573230286.db2.gz NATSBCKHSSGXLA-NSHDSACASA-N 1 2 190.290 3.089 10 0 AGAELO CC(C)CCC[C@@H](C)Nc1c[nH]c[nH+]1 308549846 573326913 /nfs/dbraw/zinc/32/69/13/573326913.db2.gz WZIXHGBBXUCPHV-SNVBAGLBSA-N 1 2 195.310 3.036 10 0 AGAELO CC(C)CCC[C@H](C)Nc1c[nH]c[nH+]1 308549845 573331376 /nfs/dbraw/zinc/33/13/76/573331376.db2.gz WZIXHGBBXUCPHV-JTQLQIEISA-N 1 2 195.310 3.036 10 0 AGAELO CC(C)c1[nH+]cc(Cl)n1C(C)C 258642167 573384256 /nfs/dbraw/zinc/38/42/56/573384256.db2.gz WFCJNZYPZWSWAM-UHFFFAOYSA-N 1 2 186.686 3.241 10 0 AGAELO C[C@H]1CC(C)(C)C[C@H]1[NH2+]OC(C)(C)C 235580286 573388550 /nfs/dbraw/zinc/38/85/50/573388550.db2.gz VSITXVHRMZGSPY-VHSXEESVSA-N 1 2 199.338 3.131 10 0 AGAELO CCCc1[nH+]cc(Cl)n1C(C)C 258661824 573457783 /nfs/dbraw/zinc/45/77/83/573457783.db2.gz XJDXFSYPGCDERH-UHFFFAOYSA-N 1 2 186.686 3.070 10 0 AGAELO CC[C@]1(C)[NH2+]c2ccc(O)cc2[C@H]1C 258052262 573532339 /nfs/dbraw/zinc/53/23/39/573532339.db2.gz FTOOTVWCLLNYQY-PELKAZGASA-N 1 2 191.274 3.090 10 0 AGAELO c1cn2c(C3CCCC3)[nH+]cc2s1 75840787 573706523 /nfs/dbraw/zinc/70/65/23/573706523.db2.gz DXWATJPXMITPJX-UHFFFAOYSA-N 1 2 192.287 3.053 10 0 AGAELO CCC[NH2+]c1c(C)cc(OC)cc1C 108256653 573707247 /nfs/dbraw/zinc/70/72/47/573707247.db2.gz OIPSIAIIMZGSOM-UHFFFAOYSA-N 1 2 193.290 3.134 10 0 AGAELO Nc1c[nH+]ccc1C1CCCCCC1 257860937 573744552 /nfs/dbraw/zinc/74/45/52/573744552.db2.gz QYWHYYUQDZHTEK-UHFFFAOYSA-N 1 2 190.290 3.102 10 0 AGAELO CC(C)SCc1cn(C(C)C)c[nH+]1 258137033 573807924 /nfs/dbraw/zinc/80/79/24/573807924.db2.gz KPRCSHDYQHEOKO-UHFFFAOYSA-N 1 2 198.335 3.106 10 0 AGAELO Cc1cc(-c2c[nH]c[nH+]2)ccc1Cl 238530178 573810706 /nfs/dbraw/zinc/81/07/06/573810706.db2.gz IYCXGKBHFHZENW-UHFFFAOYSA-N 1 2 192.649 3.039 10 0 AGAELO Cc1[nH]cc(-c2ccccc2Cl)[nH+]1 238535688 573847051 /nfs/dbraw/zinc/84/70/51/573847051.db2.gz QDFDJBOEQLVFLM-UHFFFAOYSA-N 1 2 192.649 3.039 10 0 AGAELO CC1=CC(C)=[NH+][C@@]1(C)c1ccccc1 197113418 573891313 /nfs/dbraw/zinc/89/13/13/573891313.db2.gz LPKOIWVGGLDBBI-CYBMUJFWSA-N 1 2 185.270 3.323 10 0 AGAELO CCCc1c[nH]c(-c2ccccc2)[nH+]1 80498620 573899290 /nfs/dbraw/zinc/89/92/90/573899290.db2.gz OIMQEZBKDKVPHU-UHFFFAOYSA-N 1 2 186.258 3.029 10 0 AGAELO CCC[N@H+](CC)c1ccc(C)cc1 196133645 630855340 /nfs/dbraw/zinc/85/53/40/630855340.db2.gz MXFVPTNUHXYAOI-UHFFFAOYSA-N 1 2 177.291 3.231 10 0 AGAELO CCC[N@@H+](CC)c1ccc(C)cc1 196133645 630855344 /nfs/dbraw/zinc/85/53/44/630855344.db2.gz MXFVPTNUHXYAOI-UHFFFAOYSA-N 1 2 177.291 3.231 10 0 AGAELO Cc1ccc2[nH]c(C3CC3)[nH+]c2c1C 306614370 1224268337 /nfs/dbraw/zinc/26/83/37/1224268337.db2.gz AIVKMJSPGYFRDP-UHFFFAOYSA-N 1 2 186.258 3.057 10 0 AGAELO Cc1ccc2[nH+]c(C3CC3)[nH]c2c1C 306614370 1224268342 /nfs/dbraw/zinc/26/83/42/1224268342.db2.gz AIVKMJSPGYFRDP-UHFFFAOYSA-N 1 2 186.258 3.057 10 0 AGAELO C[C@H]([NH2+]c1ccc(O)cc1)C(C)(C)C 606266509 1224348970 /nfs/dbraw/zinc/34/89/70/1224348970.db2.gz DNGJQCYDRCROGR-VIFPVBQESA-N 1 2 193.290 3.239 10 0 AGAELO CCC[C@H](C)[NH2+][C@@H](CC)C(F)(F)F 388577421 538433506 /nfs/dbraw/zinc/43/35/06/538433506.db2.gz CDVDFBTWTMKPJC-YUMQZZPRSA-N 1 2 197.244 3.106 10 0 AGAELO