smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1ccc(-c2ccco2)n1C1CC1 41203789 571979983 /nfs/dbraw/zinc/97/99/83/571979983.db2.gz ZIRYZHLVIMTRAE-UHFFFAOYSA-N 0 0 187.242 3.391 10 10 AGCERN c1csc(/N=N/c2nccs2)n1 34497424 572088705 /nfs/dbraw/zinc/08/87/05/572088705.db2.gz NQENAJZTGIBHAE-MDZDMXLPSA-N 0 0 196.260 3.015 10 10 AGCERN CC(C)[C@H](N=[N+]=[N-])[C@H](C)N=[N+]=[N-] 238191593 572979231 /nfs/dbraw/zinc/97/92/31/572979231.db2.gz ZVZHDRAZWBRZLI-WDSKDSINSA-N 0 0 168.204 3.020 10 10 AGCERN Cc1ccc(N)c(N=NC(C)(C)C)c1 308254465 573072024 /nfs/dbraw/zinc/07/20/24/573072024.db2.gz BGLCMHVOIFVJMN-UHFFFAOYSA-N 0 0 191.278 3.459 10 10 AGCERN N=Nc1ccc(Br)cc1 409254 571697194 /nfs/dbraw/zinc/69/71/94/571697194.db2.gz BNIBNRHSDMYMJE-UHFFFAOYSA-N 0 0 185.024 3.112 10 10 AGCERN [N-]=[N+]=NC(Cc1ccccc1)N=[N+]=[N-] 238586638 572835845 /nfs/dbraw/zinc/83/58/45/572835845.db2.gz OWOZCMJUVKQXOK-UHFFFAOYSA-N 0 0 188.194 3.176 10 10 AGCERN NC(=O)N=Nc1cccc2ccccc12 308612714 573522668 /nfs/dbraw/zinc/52/26/68/573522668.db2.gz FQPYXSGJLAVILB-UHFFFAOYSA-N 0 0 199.213 3.002 10 10 AGCERN Cn1cc(C=CN=[N+]=[N-])c2ccccc21 308672645 573685690 /nfs/dbraw/zinc/68/56/90/573685690.db2.gz BBIXUSHODYVAIV-VOTSOKGWSA-N 0 0 198.229 3.459 10 10 AGCERN c1ccc2c(c1)NCCCCCCN2 238013986 573703908 /nfs/dbraw/zinc/70/39/08/573703908.db2.gz HVQWHIIJEKGIHZ-UHFFFAOYSA-N 0 0 190.290 3.084 10 10 AGCERN O=C1C=CC(=NNc2ccncc2)C=C1 308692401 573713285 /nfs/dbraw/zinc/71/32/85/573713285.db2.gz BCBHUOGPSRNKLW-YPKPFQOOSA-N 0 0 199.213 3.203 10 10 AGCERN CC(=S)C=CNc1ccc(C)cc1 238087127 573763713 /nfs/dbraw/zinc/76/37/13/573763713.db2.gz PJGDAKXBCHOUDG-BQYQJAHWSA-N 0 0 191.299 3.310 10 10 AGCERN [N-]=[N+]=NC(N=[N+]=[N-])c1cccc(F)c1 238539197 573852933 /nfs/dbraw/zinc/85/29/33/573852933.db2.gz UCFBUOAXYXOVAV-UHFFFAOYSA-N 0 0 192.157 3.445 10 10 AGCERN CC1=C(C)[C@@](C)(N=[N+]=[N-])[C@@]1(C)N=[N+]=[N-] 238201328 573939978 /nfs/dbraw/zinc/93/99/78/573939978.db2.gz WCLTWGLTLMJHTE-OCAPTIKFSA-N 0 0 192.226 3.474 10 10 AGCERN CC1=C(C)[C@@](C)(N=[N+]=[N-])[C@]1(C)N=[N+]=[N-] 238201360 573940232 /nfs/dbraw/zinc/94/02/32/573940232.db2.gz WCLTWGLTLMJHTE-HTQZYQBOSA-N 0 0 192.226 3.474 10 10 AGCERN CC1=C(C)[C@](C)(N=[N+]=[N-])[C@@]1(C)N=[N+]=[N-] 238203441 573943322 /nfs/dbraw/zinc/94/33/22/573943322.db2.gz WCLTWGLTLMJHTE-YUMQZZPRSA-N 0 0 192.226 3.474 10 10 AGCERN Nc1ccc(CCC2CCCC2)cc1 82125379 573990429 /nfs/dbraw/zinc/99/04/29/573990429.db2.gz OTILVSPTFWEBSV-UHFFFAOYSA-N 0 0 189.302 3.392 10 10 AGCERN CC1CC(CSc2nccs2)C1 1165561597 760857587 /nfs/dbraw/zinc/85/75/87/760857587.db2.gz BLTCLSLZZUDPMJ-UHFFFAOYSA-N 0 0 199.344 3.281 10 10 AGCERN c1csc(SCCCC2CC2)n1 1188661207 761584212 /nfs/dbraw/zinc/58/42/12/761584212.db2.gz XBNMYEKDVIOHRO-UHFFFAOYSA-N 0 0 199.344 3.425 10 10 AGCERN CC[C@@H]1C[C@H]1CSc1nccs1 1188660264 761584578 /nfs/dbraw/zinc/58/45/78/761584578.db2.gz KPKSUYIRESQEJC-SFYZADRCSA-N 0 0 199.344 3.281 10 10 AGCERN c1csc(SCCC2CCC2)n1 1327204904 1170248488 /nfs/dbraw/zinc/24/84/88/1170248488.db2.gz CWSDLRGYGYQOMX-UHFFFAOYSA-N 0 0 199.344 3.425 10 10 AGCERN CCCNc1ccccc1NCCC 38361128 571752801 /nfs/dbraw/zinc/75/28/01/571752801.db2.gz OKCUXZXAASMPMC-UHFFFAOYSA-N 0 0 192.306 3.330 10 10 AGCERN O=C1C=CC(=NNc2ccccn2)C=C1 15722850 571759973 /nfs/dbraw/zinc/75/99/73/571759973.db2.gz YFRFEGAIERVYOL-BUHFOSPRSA-N 0 0 199.213 3.203 10 10 AGCERN CN(c1ccccc1)c1ccc(N)cc1 1512392 571775115 /nfs/dbraw/zinc/77/51/15/571775115.db2.gz OVSABEXSZWEKHQ-UHFFFAOYSA-N 0 0 198.269 3.037 10 10 AGCERN Cc1cccc(Cc2ccc(N)cc2)c1 19780205 571789908 /nfs/dbraw/zinc/78/99/08/571789908.db2.gz VXLJRIRSHRDELX-UHFFFAOYSA-N 0 0 197.281 3.168 10 10 AGCERN Cc1ccc(Cc2ccc(N)cc2)cc1 19780206 571790145 /nfs/dbraw/zinc/79/01/45/571790145.db2.gz HKWYGERALOZOFG-UHFFFAOYSA-N 0 0 197.281 3.168 10 10 AGCERN [N-]=[N+]=N[C@H]1CCCCC[C@@H]1N=[N+]=[N-] 38363314 571846440 /nfs/dbraw/zinc/84/64/40/571846440.db2.gz BSQDYBKSWWXDNC-BQBZGAKWSA-N 0 0 180.215 3.308 10 10 AGCERN CC(N=[N+]=[N-])(N=[N+]=[N-])c1ccccc1 196117224 571859579 /nfs/dbraw/zinc/85/95/79/571859579.db2.gz YQZKFWGCLUCBJQ-UHFFFAOYSA-N 0 0 188.194 3.480 10 10 AGCERN [N-]=[N+]=N[C@H]1C=CCCC[C@H]1N=[N+]=[N-] 38875372 571860313 /nfs/dbraw/zinc/86/03/13/571860313.db2.gz TUGVBBQYZVIHEU-NKWVEPMBSA-N 0 0 178.199 3.084 10 10 AGCERN [N-]=[N+]=N[C@@H]1C=C[C@H](N=[N+]=[N-])CCC1 38875371 571860788 /nfs/dbraw/zinc/86/07/88/571860788.db2.gz AIXNBNHDMOUAHB-KNVOCYPGSA-N 0 0 178.199 3.084 10 10 AGCERN Cc1ccc(-c2ccccc2)n1C 38887760 571860804 /nfs/dbraw/zinc/86/08/04/571860804.db2.gz LSAWDSLDHCHAQY-UHFFFAOYSA-N 0 0 171.243 3.001 10 10 AGCERN [N-]=[N+]=NC=CC1=CCCCC1 38995610 571869027 /nfs/dbraw/zinc/86/90/27/571869027.db2.gz GJLUULGBMHYEJS-VOTSOKGWSA-N 0 0 149.197 3.311 10 10 AGCERN CC(C)(C)/N=N/c1ccc(C=O)cc1 39039078 571871593 /nfs/dbraw/zinc/87/15/93/571871593.db2.gz BAISGQAYSHQOIQ-OUKQBFOZSA-N 0 0 190.246 3.381 10 10 AGCERN CCCCC=CN=[N+]=[N-] 39115665 571891359 /nfs/dbraw/zinc/89/13/59/571891359.db2.gz CCRVVVAMQICEFY-AATRIKPKSA-N 0 0 125.175 3.001 10 10 AGCERN Cc1cc(C)c(N=NN(C)C)c(C)c1 394549546 571903156 /nfs/dbraw/zinc/90/31/56/571903156.db2.gz DLLZWQCBOQDMMO-UHFFFAOYSA-N 0 0 191.278 3.172 10 10 AGCERN CCC=C(CC)N=[N+]=[N-] 39167979 571906216 /nfs/dbraw/zinc/90/62/16/571906216.db2.gz WLPQMHPUDHOWRU-AATRIKPKSA-N 0 0 125.175 3.001 10 10 AGCERN CC1Nc2cccc3cccc(c23)N1 39207380 571910790 /nfs/dbraw/zinc/91/07/90/571910790.db2.gz PRSVDQRINUJFCK-UHFFFAOYSA-N 0 0 184.242 3.023 10 10 AGCERN Cc1ccc(-c2ccccc2F)n1C 41204459 571980311 /nfs/dbraw/zinc/98/03/11/571980311.db2.gz LEFQUZWXAYXAOF-UHFFFAOYSA-N 0 0 189.233 3.140 10 10 AGCERN Cc1ccc(-c2ccc(C)n2C)cc1 41203093 571980799 /nfs/dbraw/zinc/98/07/99/571980799.db2.gz NPPRAHHSZFEFML-UHFFFAOYSA-N 0 0 185.270 3.309 10 10 AGCERN Cc1ccccc1-c1ccc(C)n1C 41203087 571980900 /nfs/dbraw/zinc/98/09/00/571980900.db2.gz ZXWONSPDUJYIFF-UHFFFAOYSA-N 0 0 185.270 3.309 10 10 AGCERN CCn1c(C)ccc1-c1ccco1 41199111 571981516 /nfs/dbraw/zinc/98/15/16/571981516.db2.gz ATCLOLHYDTUXEJ-UHFFFAOYSA-N 0 0 175.231 3.076 10 10 AGCERN Cc1ccc(-c2ccc(F)cc2)n1C 41204461 571981590 /nfs/dbraw/zinc/98/15/90/571981590.db2.gz LDSLBSDPFLXRQU-UHFFFAOYSA-N 0 0 189.233 3.140 10 10 AGCERN Cc1ccc(-c2cccs2)n1C 41199949 571981866 /nfs/dbraw/zinc/98/18/66/571981866.db2.gz QGTMLRNHBWGGDS-UHFFFAOYSA-N 0 0 177.272 3.062 10 10 AGCERN CC[C@@H](Nc1ccccc1N)C(C)C 42586852 572036981 /nfs/dbraw/zinc/03/69/81/572036981.db2.gz NCUPHFUDXLKCFQ-LLVKDONJSA-N 0 0 192.306 3.115 10 10 AGCERN CC[C@H](Nc1ccccc1N)C(C)C 42586848 572037067 /nfs/dbraw/zinc/03/70/67/572037067.db2.gz NCUPHFUDXLKCFQ-NSHDSACASA-N 0 0 192.306 3.115 10 10 AGCERN CCCCSCc1ccc(N)cc1 36332846 572059631 /nfs/dbraw/zinc/05/96/31/572059631.db2.gz XOBLIYRQETZXDL-UHFFFAOYSA-N 0 0 195.331 3.302 10 10 AGCERN [N-]=[N+]=NC(N=[N+]=[N-])c1ccccc1 34144028 572060747 /nfs/dbraw/zinc/06/07/47/572060747.db2.gz FHJDUVUAQQPFLM-UHFFFAOYSA-N 0 0 174.167 3.306 10 10 AGCERN Oc1cccc(C2CCCCC2)c1O 34216282 572065214 /nfs/dbraw/zinc/06/52/14/572065214.db2.gz XKCZQONRGGXTQN-UHFFFAOYSA-N 0 0 192.258 3.146 10 10 AGCERN Cc1cc(C)c(/N=N/N(C)C)c(C)c1 18022936 572123934 /nfs/dbraw/zinc/12/39/34/572123934.db2.gz DLLZWQCBOQDMMO-OUKQBFOZSA-N 0 0 191.278 3.172 10 10 AGCERN CC[C@H](C)Nc1c(N)cccc1Cl 20381549 572217803 /nfs/dbraw/zinc/21/78/03/572217803.db2.gz MOOQWOHSPLAPNE-ZETCQYMHSA-N 0 0 198.697 3.133 10 10 AGCERN CCC(CC)(CN=[N+]=[N-])CN=[N+]=[N-] 238208508 572335642 /nfs/dbraw/zinc/33/56/42/572335642.db2.gz KPCJZKUIWSKYBP-UHFFFAOYSA-N 0 0 182.231 3.413 10 10 AGCERN CCC(CC)(N=[N+]=[N-])N=[N+]=[N-] 196771331 572376835 /nfs/dbraw/zinc/37/68/35/572376835.db2.gz SBNAJIVRRISXNC-UHFFFAOYSA-N 0 0 154.177 3.123 10 10 AGCERN CCCC(C)(N=[N+]=[N-])N=[N+]=[N-] 196771298 572378318 /nfs/dbraw/zinc/37/83/18/572378318.db2.gz PMPPXWOAPPWVSR-UHFFFAOYSA-N 0 0 154.177 3.123 10 10 AGCERN CC(C)[C@@H](N=[N+]=[N-])[C@@H](C)N=[N+]=[N-] 238792123 572407865 /nfs/dbraw/zinc/40/78/65/572407865.db2.gz ZVZHDRAZWBRZLI-PHDIDXHHSA-N 0 0 168.204 3.020 10 10 AGCERN CCCCC(CN=[N+]=[N-])CN=[N+]=[N-] 238232587 572408624 /nfs/dbraw/zinc/40/86/24/572408624.db2.gz SIXYMUUWTMZQRR-UHFFFAOYSA-N 0 0 182.231 3.413 10 10 AGCERN CCC1Nc2cccc3cccc(c23)N1 238247579 572453286 /nfs/dbraw/zinc/45/32/86/572453286.db2.gz FPUPKCWCXYHRJG-UHFFFAOYSA-N 0 0 198.269 3.413 10 10 AGCERN [N-]=[N+]=NC=CCCc1ccccc1 308071045 572600763 /nfs/dbraw/zinc/60/07/63/572600763.db2.gz KCGYCDWOBNDZJL-UITAMQMPSA-N 0 0 173.219 3.443 10 10 AGCERN c1ccc(N=Nc2ccccn2)cc1 255998127 572621923 /nfs/dbraw/zinc/62/19/23/572621923.db2.gz QWLSHZKQRSNZKL-UHFFFAOYSA-N 0 0 183.214 3.497 10 10 AGCERN C[C@@H](CC[C@@H](C)N=[N+]=[N-])N=[N+]=[N-] 238372157 572629594 /nfs/dbraw/zinc/62/95/94/572629594.db2.gz UNEMATYZCJNPKW-OLQVQODUSA-N 0 0 168.204 3.164 10 10 AGCERN C[C@@H](CC[C@H](C)N=[N+]=[N-])N=[N+]=[N-] 238373674 572641541 /nfs/dbraw/zinc/64/15/41/572641541.db2.gz UNEMATYZCJNPKW-WDSKDSINSA-N 0 0 168.204 3.164 10 10 AGCERN CCCCCCNc1ccc(N)cc1 66111180 572685933 /nfs/dbraw/zinc/68/59/33/572685933.db2.gz IELAVJDOWOPAMD-UHFFFAOYSA-N 0 0 192.306 3.261 10 10 AGCERN O=C1C=CC=CC1=NN=c1cccc[nH]1 117571099 572706956 /nfs/dbraw/zinc/70/69/56/572706956.db2.gz GZEVLRUEAKHEHV-BUHFOSPRSA-N 0 0 199.213 3.203 10 10 AGCERN C[C@H](CC[C@@H](C)N=[N+]=[N-])N=[N+]=[N-] 238436981 572721996 /nfs/dbraw/zinc/72/19/96/572721996.db2.gz UNEMATYZCJNPKW-PHDIDXHHSA-N 0 0 168.204 3.164 10 10 AGCERN C[C@H](N=[N+]=[N-])[C@@H](C)[C@@H](C)N=[N+]=[N-] 307912272 572762727 /nfs/dbraw/zinc/76/27/27/572762727.db2.gz IMTOERGTODABGH-FPFOFBBKSA-N 0 0 168.204 3.020 10 10 AGCERN CC=C[C@@H](C)C(N=[N+]=[N-])N=[N+]=[N-] 307919708 572768627 /nfs/dbraw/zinc/76/86/27/572768627.db2.gz ZPJURFOHRARQCV-CLBPYYFESA-N 0 0 166.188 3.145 10 10 AGCERN CCCCCC(=COC)N=[N+]=[N-] 307918953 572768654 /nfs/dbraw/zinc/76/86/54/572768654.db2.gz WSUCKDWMBGWNFK-FPLPWBNLSA-N 0 0 169.228 3.365 10 10 AGCERN CC=C[C@H](C)C(N=[N+]=[N-])N=[N+]=[N-] 307919709 572769788 /nfs/dbraw/zinc/76/97/88/572769788.db2.gz ZPJURFOHRARQCV-XUELKZDXSA-N 0 0 166.188 3.145 10 10 AGCERN [N-]=[N+]=NCC1(CN=[N+]=[N-])CCCC1 238589053 572857476 /nfs/dbraw/zinc/85/74/76/572857476.db2.gz LVGHORRAFDYZJG-UHFFFAOYSA-N 0 0 180.215 3.167 10 10 AGCERN [N-]=[N+]=N[C@H]1C=CC=CC=C[C@H]1N=[N+]=[N-] 238594880 572860127 /nfs/dbraw/zinc/86/01/27/572860127.db2.gz YTYOZPBIRBASEK-OCAPTIKFSA-N 0 0 188.194 3.026 10 10 AGCERN [N-]=[N+]=N[C@@H]1C=C[C@@H](N=[N+]=[N-])CCCC1 238599558 572861492 /nfs/dbraw/zinc/86/14/92/572861492.db2.gz WOLDWQGVJVFJLZ-YUMQZZPRSA-N 0 0 192.226 3.474 10 10 AGCERN Cc1ccc(/N=N/C(C)(C)C)c(N)c1 141751089 573002302 /nfs/dbraw/zinc/00/23/02/573002302.db2.gz XTYWOEDECVYXTP-BUHFOSPRSA-N 0 0 191.278 3.459 10 10 AGCERN Nc1ccc(Nc2ccsc2)cc1 85528306 573065494 /nfs/dbraw/zinc/06/54/94/573065494.db2.gz IKSYOHQESIYYOL-UHFFFAOYSA-N 0 0 190.271 3.074 10 10 AGCERN Cc1ccc(C)n1-c1ccsc1 85535248 573066974 /nfs/dbraw/zinc/06/69/74/573066974.db2.gz GVHVLPSHHQTJTC-UHFFFAOYSA-N 0 0 177.272 3.156 10 10 AGCERN CCC(CC)Nc1c(N)cccc1F 88134791 573077899 /nfs/dbraw/zinc/07/78/99/573077899.db2.gz KKHKWIULOHWLIH-UHFFFAOYSA-N 0 0 196.269 3.008 10 10 AGCERN Cc1ccc(N=NC(C)(C)C)c(N)c1 308258989 573093165 /nfs/dbraw/zinc/09/31/65/573093165.db2.gz XTYWOEDECVYXTP-UHFFFAOYSA-N 0 0 191.278 3.459 10 10 AGCERN CCCC[C@H](C)Nc1ccccc1N 50887036 573139247 /nfs/dbraw/zinc/13/92/47/573139247.db2.gz HWXVFHJFZGTQPZ-JTQLQIEISA-N 0 0 192.306 3.259 10 10 AGCERN CCCC[C@@H](C)Nc1ccccc1N 50887035 573142181 /nfs/dbraw/zinc/14/21/81/573142181.db2.gz HWXVFHJFZGTQPZ-SNVBAGLBSA-N 0 0 192.306 3.259 10 10 AGCERN CCN(C)c1ccc2c(c1)CCCC2 259045830 573241185 /nfs/dbraw/zinc/24/11/85/573241185.db2.gz JJYYTDHRXOOTTE-UHFFFAOYSA-N 0 0 189.302 3.022 10 10 AGCERN CCC(CC)COc1ccc(N)cc1 116323640 573266328 /nfs/dbraw/zinc/26/63/28/573266328.db2.gz IPDCTQFACPGGAR-UHFFFAOYSA-N 0 0 193.290 3.084 10 10 AGCERN CCC(C)(C)COc1ccc(N)cc1 238252505 573487690 /nfs/dbraw/zinc/48/76/90/573487690.db2.gz LBKSXKUHPMYBGW-UHFFFAOYSA-N 0 0 193.290 3.084 10 10 AGCERN CC(C)[C@@H]1CC[C@@H](C)CC1=S 33610756 573529199 /nfs/dbraw/zinc/52/91/99/573529199.db2.gz MUUULGAGZBWUDA-BDAKNGLRSA-N 0 0 170.321 3.449 10 10 endogenous,in-man AGCERN CC(C)[C@@H]1CC[C@H](C)CC1=S 33610758 573531222 /nfs/dbraw/zinc/53/12/22/573531222.db2.gz MUUULGAGZBWUDA-IUCAKERBSA-N 0 0 170.321 3.449 10 10 endogenous,in-man AGCERN CC(C)[C@H]1CC[C@H](C)CC1=S 33610759 573533023 /nfs/dbraw/zinc/53/30/23/573533023.db2.gz MUUULGAGZBWUDA-DTWKUNHWSA-N 0 0 170.321 3.449 10 10 endogenous,in-man AGCERN Nc1ccc(N=Nc2ccccc2)cn1 308615373 573541141 /nfs/dbraw/zinc/54/11/41/573541141.db2.gz QXYRZNYJKAELCJ-UHFFFAOYSA-N 0 0 198.229 3.079 10 10 AGCERN C[C@@H]1CC[C@@H](N=[N+]=[N-])[C@@H](N=[N+]=[N-])C1 238444008 573571166 /nfs/dbraw/zinc/57/11/66/573571166.db2.gz PROTXFCZOXOFCI-QYNIQEEDSA-N 0 0 180.215 3.164 10 10 AGCERN C[C@H]1CC[C@H](N=[N+]=[N-])[C@@H](N=[N+]=[N-])C1 238443802 573588464 /nfs/dbraw/zinc/58/84/64/573588464.db2.gz PROTXFCZOXOFCI-ACZMJKKPSA-N 0 0 180.215 3.164 10 10 AGCERN CCCC[C@H]1CNc2ccccc2N1 83824360 573666208 /nfs/dbraw/zinc/66/62/08/573666208.db2.gz UFTAPJQNIVGYMH-JTQLQIEISA-N 0 0 190.290 3.083 10 10 AGCERN CCCC[C@@H]1CNc2ccccc2N1 83824359 573666806 /nfs/dbraw/zinc/66/68/06/573666806.db2.gz UFTAPJQNIVGYMH-SNVBAGLBSA-N 0 0 190.290 3.083 10 10 AGCERN CC=C(N=[N+]=[N-])c1ccccc1 214930452 573670785 /nfs/dbraw/zinc/67/07/85/573670785.db2.gz KFXBXTCMWCAADK-MBXJOHMKSA-N 0 0 159.192 3.358 10 10 AGCERN O=c1ccc(N=Nc2ccccc2)c[nH]1 308679984 573717322 /nfs/dbraw/zinc/71/73/22/573717322.db2.gz LIKSXDJUNJCNCK-UHFFFAOYSA-N 0 0 199.213 3.203 10 10 AGCERN O=C1C=CC(=NNc2cccnc2)C=C1 308707161 573751845 /nfs/dbraw/zinc/75/18/45/573751845.db2.gz JXNCTIUTVVKSGN-BUHFOSPRSA-N 0 0 199.213 3.203 10 10 AGCERN Cc1ccc(N=Nc2cnc[nH]2)cc1 238553950 573883111 /nfs/dbraw/zinc/88/31/11/573883111.db2.gz XKHHCCQOVWBZHV-BUHFOSPRSA-N 0 0 186.218 3.134 10 10 AGCERN CC1=C(N=[N+]=[N-])CCCC1 238211972 573958286 /nfs/dbraw/zinc/95/82/86/573958286.db2.gz JOGLTHYMNHXBLU-UHFFFAOYSA-N 0 0 137.186 3.145 10 10 AGCERN CC1(C(C)(N=[N+]=[N-])N=[N+]=[N-])CC1 238228219 573971539 /nfs/dbraw/zinc/97/15/39/573971539.db2.gz USXLYNQCOIJETE-UHFFFAOYSA-N 0 0 166.188 3.123 10 10 AGCERN CCC(=CN=[N+]=[N-])CC 238220700 573977287 /nfs/dbraw/zinc/97/72/87/573977287.db2.gz PQZBKZYQXWQHJK-UHFFFAOYSA-N 0 0 125.175 3.001 10 10 AGCERN CCC[C@@H](C)CNc1ccc(N)cc1 841039956 583111886 /nfs/dbraw/zinc/11/18/86/583111886.db2.gz FLPBDCTWCRMYIT-SNVBAGLBSA-N 0 0 192.306 3.117 10 10 AGCERN CCC[C@H](C)CNc1ccc(N)cc1 841039952 583112774 /nfs/dbraw/zinc/11/27/74/583112774.db2.gz FLPBDCTWCRMYIT-JTQLQIEISA-N 0 0 192.306 3.117 10 10 AGCERN Cc1cccc(Nc2ccc(N)cc2)c1 8414880 1188766517 /nfs/dbraw/zinc/76/65/17/1188766517.db2.gz NNJCEKDPXNJBFN-UHFFFAOYSA-N 0 0 198.269 3.321 10 10 AGCERN CC[C@@H](C)[C@@H](C)Oc1ccc(N)cc1 318982419 1188813736 /nfs/dbraw/zinc/81/37/36/1188813736.db2.gz ITXZIQFBWLUUSO-NXEZZACHSA-N 0 0 193.290 3.082 10 10 AGCERN CC[C@H](C)[C@H](C)Oc1ccc(N)cc1 318982429 1188813811 /nfs/dbraw/zinc/81/38/11/1188813811.db2.gz ITXZIQFBWLUUSO-UWVGGRQHSA-N 0 0 193.290 3.082 10 10 AGCERN CC[C@H](C)[C@@H](C)Oc1ccc(N)cc1 318982444 1188813816 /nfs/dbraw/zinc/81/38/16/1188813816.db2.gz ITXZIQFBWLUUSO-VHSXEESVSA-N 0 0 193.290 3.082 10 10 AGCERN CC[C@@H](C)[C@H](C)Oc1ccc(N)cc1 318982459 1188813841 /nfs/dbraw/zinc/81/38/41/1188813841.db2.gz ITXZIQFBWLUUSO-ZJUUUORDSA-N 0 0 193.290 3.082 10 10 AGCERN C[C@H](Sc1nccs1)C1CC1 916759265 698169258 /nfs/dbraw/zinc/16/92/58/698169258.db2.gz HZISAOWYYOECGE-LURJTMIESA-N 0 0 185.317 3.034 10 10 AGCERN C[C@@H](Sc1nccs1)C1CC1 916759266 698169389 /nfs/dbraw/zinc/16/93/89/698169389.db2.gz HZISAOWYYOECGE-ZCFIWIBFSA-N 0 0 185.317 3.034 10 10 AGCERN CC[C@@H](C)[C@@H](C)Nc1ccccc1N 42552759 343247017 /nfs/dbraw/zinc/24/70/17/343247017.db2.gz UKBXVXSPGDGXNR-NXEZZACHSA-N 0 0 192.306 3.115 10 10 AGCERN CC[C@@H](C)[C@H](C)Nc1ccccc1N 42552765 343247029 /nfs/dbraw/zinc/24/70/29/343247029.db2.gz UKBXVXSPGDGXNR-ZJUUUORDSA-N 0 0 192.306 3.115 10 10 AGCERN CC[C@@H](C)[C@H](C)Nc1ccc(N)cc1 58744608 343341220 /nfs/dbraw/zinc/34/12/20/343341220.db2.gz REJQADNLGPDHRE-ZJUUUORDSA-N 0 0 192.306 3.115 10 10 AGCERN CC(=Cc1ccccc1)N=[N+]=[N-] 33842723 166049671 /nfs/dbraw/zinc/04/96/71/166049671.db2.gz SXBQRLSPPXHWJN-FPLPWBNLSA-N 0 0 159.192 3.358 10 10 AGCERN CC(C)(C)CCOc1ccc(N)cc1 38055834 166350598 /nfs/dbraw/zinc/35/05/98/166350598.db2.gz MHZCXGIDZBEHPV-UHFFFAOYSA-N 0 0 193.290 3.084 10 10 AGCERN CC(C)C[C@@H](C)Oc1ccc(N)cc1 19845844 166484405 /nfs/dbraw/zinc/48/44/05/166484405.db2.gz NEYFZNHDKSZUKG-SNVBAGLBSA-N 0 0 193.290 3.082 10 10 AGCERN CC(C)C[C@H](C)Nc1ccc(N)cc1 37264583 166493624 /nfs/dbraw/zinc/49/36/24/166493624.db2.gz KKPWQIDJDXUWPG-JTQLQIEISA-N 0 0 192.306 3.115 10 10 AGCERN CC(C)[C@H]1CC[C@@H](C)CC1=S 33610757 166616930 /nfs/dbraw/zinc/61/69/30/166616930.db2.gz MUUULGAGZBWUDA-RKDXNWHRSA-N 0 0 170.321 3.449 10 10 endogenous,in-man AGCERN CCC[C@@H](CC)Nc1ccccc1N 50399440 167041121 /nfs/dbraw/zinc/04/11/21/167041121.db2.gz UDCKILRQHXUCOF-SNVBAGLBSA-N 0 0 192.306 3.259 10 10 AGCERN CCC[C@@H](CC)Nc1ccc(N)cc1 50399480 167042191 /nfs/dbraw/zinc/04/21/91/167042191.db2.gz ZEHWITNWFHVAEH-LLVKDONJSA-N 0 0 192.306 3.259 10 10 AGCERN CCC[C@H](CC)Nc1ccccc1N 50399442 167075412 /nfs/dbraw/zinc/07/54/12/167075412.db2.gz UDCKILRQHXUCOF-JTQLQIEISA-N 0 0 192.306 3.259 10 10 AGCERN CCC[C@H](CC)Nc1ccc(N)cc1 50399482 167076282 /nfs/dbraw/zinc/07/62/82/167076282.db2.gz ZEHWITNWFHVAEH-NSHDSACASA-N 0 0 192.306 3.259 10 10 AGCERN CCCn1c(C)ccc1-c1ccco1 41204498 167118189 /nfs/dbraw/zinc/11/81/89/167118189.db2.gz CRLSDLKBSFTSMQ-UHFFFAOYSA-N 0 0 189.258 3.467 10 10 AGCERN CC[C@@H](C)Nc1c(N)cccc1Cl 20381545 167478967 /nfs/dbraw/zinc/47/89/67/167478967.db2.gz MOOQWOHSPLAPNE-SSDOTTSWSA-N 0 0 198.697 3.133 10 10 AGCERN CCn1c(C)ccc1-c1ccccc1 41203084 167795570 /nfs/dbraw/zinc/79/55/70/167795570.db2.gz IVXONMYRTAYSQK-UHFFFAOYSA-N 0 0 185.270 3.483 10 10 AGCERN Cc1ccc(N=Nc2ncc[nH]2)cc1 253532243 168824849 /nfs/dbraw/zinc/82/48/49/168824849.db2.gz LOIZASNBZZOZHA-UHFFFAOYSA-N 0 0 186.218 3.134 10 10 AGCERN Cc1cccc(-c2ccc(C)n2C)c1 41203090 168859774 /nfs/dbraw/zinc/85/97/74/168859774.db2.gz CUHWITJMTNUYCB-UHFFFAOYSA-N 0 0 185.270 3.309 10 10 AGCERN Cc1c[nH]c(N=Nc2ccccc2)n1 263609197 168904696 /nfs/dbraw/zinc/90/46/96/168904696.db2.gz UUDXRZFRPOKNDK-UHFFFAOYSA-N 0 0 186.218 3.134 10 10 AGCERN FC(F)(F)c1ccc(C=S)cc1 56953533 169072301 /nfs/dbraw/zinc/07/23/01/169072301.db2.gz LTOLKGNLPROAEY-UHFFFAOYSA-N 0 0 190.189 3.053 10 10 AGCERN N=Nc1ccccc1OC(F)(F)F 66325809 169145118 /nfs/dbraw/zinc/14/51/18/169145118.db2.gz VITIABRHUSUJNW-UHFFFAOYSA-N 0 0 190.124 3.248 10 10 AGCERN Nc1ccc(CC2CCCCC2)cc1 19780202 169291233 /nfs/dbraw/zinc/29/12/33/169291233.db2.gz HUXWSGQXNJKLHA-UHFFFAOYSA-N 0 0 189.302 3.392 10 10 AGCERN Nc1ccc(N=Nc2cccnc2)cc1 255992562 169293295 /nfs/dbraw/zinc/29/32/95/169293295.db2.gz OMTKKQGRVFJXNW-UHFFFAOYSA-N 0 0 198.229 3.079 10 10 AGCERN Nc1ccc(N=Nc2ccccn2)cc1 256011890 169293341 /nfs/dbraw/zinc/29/33/41/169293341.db2.gz XTEFWOLOHINNFH-UHFFFAOYSA-N 0 0 198.229 3.079 10 10 AGCERN O=NNc1cc(Cl)ccc1Cl 2507901 169315529 /nfs/dbraw/zinc/31/55/29/169315529.db2.gz WAKVBBFVJLUCDU-UHFFFAOYSA-N 0 0 191.017 3.466 10 10 AGCERN S=C(c1ccccc1)c1ccccc1 32145575 169461742 /nfs/dbraw/zinc/46/17/42/169461742.db2.gz XDDVRYDDMGRFAZ-UHFFFAOYSA-N 0 0 198.290 3.453 10 10 AGCERN S=C1c2ccccc2-c2ccccc21 34562751 169461959 /nfs/dbraw/zinc/46/19/59/169461959.db2.gz HFTBATIGSHWQBL-UHFFFAOYSA-N 0 0 196.274 3.433 10 10 AGCERN [N-]=[N+]=NCCCCCCN=[N+]=[N-] 4984166 169469152 /nfs/dbraw/zinc/46/91/52/169469152.db2.gz JEBPUSJPDDISRP-UHFFFAOYSA-N 0 0 168.204 3.167 10 10 AGCERN c1ccc(N=Nc2ccncc2)cc1 256002343 169476655 /nfs/dbraw/zinc/47/66/55/169476655.db2.gz STGZUKHALNSQAG-UHFFFAOYSA-N 0 0 183.214 3.497 10 10 AGCERN CC(C)(C)SCc1ccc(N)cc1 19870029 171036450 /nfs/dbraw/zinc/03/64/50/171036450.db2.gz WYGYUYNEPMTAOJ-UHFFFAOYSA-N 0 0 195.331 3.301 10 10 AGCERN Cc1ccccc1Nc1ccc(N)cc1 8416191 171165554 /nfs/dbraw/zinc/16/55/54/171165554.db2.gz VWNMIDRTNPTBJH-UHFFFAOYSA-N 0 0 198.269 3.321 10 10 AGCERN CC1(C)C(=S)[C@]2(C)CC[C@H]1C2 5765808 343008273 /nfs/dbraw/zinc/00/82/73/343008273.db2.gz LZCJFUYIXHJWPV-OIBJUYFYSA-N 0 0 168.305 3.203 10 10 AGCERN CC(C)(C)C(=S)C(C)(C)C 32297270 343102052 /nfs/dbraw/zinc/10/20/52/343102052.db2.gz HMMKPVYDAVOBLX-UHFFFAOYSA-N 0 0 158.310 3.449 10 10 AGCERN CC[C@H](C)[C@H](C)Nc1ccccc1N 42552768 343246870 /nfs/dbraw/zinc/24/68/70/343246870.db2.gz UKBXVXSPGDGXNR-UWVGGRQHSA-N 0 0 192.306 3.115 10 10 AGCERN CC[C@H](C)[C@@H](C)Nc1ccccc1N 42552762 343246877 /nfs/dbraw/zinc/24/68/77/343246877.db2.gz UKBXVXSPGDGXNR-VHSXEESVSA-N 0 0 192.306 3.115 10 10 AGCERN CC[C@H](C)[C@H](C)Nc1ccc(N)cc1 58744609 343341079 /nfs/dbraw/zinc/34/10/79/343341079.db2.gz REJQADNLGPDHRE-UWVGGRQHSA-N 0 0 192.306 3.115 10 10 AGCERN CC[C@@H](C)[C@@H](C)Nc1ccc(N)cc1 58744606 343341099 /nfs/dbraw/zinc/34/10/99/343341099.db2.gz REJQADNLGPDHRE-NXEZZACHSA-N 0 0 192.306 3.115 10 10 AGCERN CC[C@H](C)[C@@H](C)Nc1ccc(N)cc1 58744607 343341121 /nfs/dbraw/zinc/34/11/21/343341121.db2.gz REJQADNLGPDHRE-VHSXEESVSA-N 0 0 192.306 3.115 10 10 AGCERN C=Cc1ccc(N2CCCCC2)cc1 81217751 343593102 /nfs/dbraw/zinc/59/31/02/343593102.db2.gz SISIZDMBTXRSCS-UHFFFAOYSA-N 0 0 187.286 3.320 10 10 AGCERN Cc1ccc(/N=N/N2CCCC2)cc1 100251308 343714254 /nfs/dbraw/zinc/71/42/54/343714254.db2.gz FYPQKRQVDPMSNP-OUKQBFOZSA-N 0 0 189.262 3.090 10 10 AGCERN CCC[C@H]1CCNc2ccccc2N1 148443616 344054450 /nfs/dbraw/zinc/05/44/50/344054450.db2.gz LATUOURGVIGZJD-JTQLQIEISA-N 0 0 190.290 3.083 10 10 AGCERN CCC[C@@H]1CCNc2ccccc2N1 148443417 344054545 /nfs/dbraw/zinc/05/45/45/344054545.db2.gz LATUOURGVIGZJD-SNVBAGLBSA-N 0 0 190.290 3.083 10 10 AGCERN Cn1cccc1/N=N/c1ccccc1 218897605 344417920 /nfs/dbraw/zinc/41/79/20/344417920.db2.gz TYYGNSUBSYLTHH-OUKQBFOZSA-N 0 0 185.230 3.441 10 10 AGCERN C[C@@H]1CC[C@H](Sc2nccs2)C1 307109272 345815106 /nfs/dbraw/zinc/81/51/06/345815106.db2.gz BIHNKIWAGBXXDY-SFYZADRCSA-N 0 0 199.344 3.424 10 10 AGCERN C[C@H]1CC[C@@H](Sc2nccs2)C1 307109271 345815198 /nfs/dbraw/zinc/81/51/98/345815198.db2.gz BIHNKIWAGBXXDY-JGVFFNPUSA-N 0 0 199.344 3.424 10 10 AGCERN C[C@H]1CC[C@H](Sc2nccs2)C1 307109273 345815202 /nfs/dbraw/zinc/81/52/02/345815202.db2.gz BIHNKIWAGBXXDY-YUMQZZPRSA-N 0 0 199.344 3.424 10 10 AGCERN C[C@@H]1CC[C@@H](Sc2nccs2)C1 307109270 345815232 /nfs/dbraw/zinc/81/52/32/345815232.db2.gz BIHNKIWAGBXXDY-HTQZYQBOSA-N 0 0 199.344 3.424 10 10 AGCERN [N-]=[N+]=N[C@H]1CCC(=O)c2ccsc21 584654025 346742686 /nfs/dbraw/zinc/74/26/86/346742686.db2.gz MUZWXFSPUMQJPR-LURJTMIESA-N 0 0 193.231 3.076 10 10 AGCERN [N-]=[N+]=N[C@@H]1CCC(=O)c2ccsc21 584654028 346742782 /nfs/dbraw/zinc/74/27/82/346742782.db2.gz MUZWXFSPUMQJPR-ZCFIWIBFSA-N 0 0 193.231 3.076 10 10 AGCERN c1ccc(/N=N/c2ccncc2)cc1 17992380 351384035 /nfs/dbraw/zinc/38/40/35/351384035.db2.gz STGZUKHALNSQAG-BUHFOSPRSA-N 0 0 183.214 3.497 10 10 AGCERN c1ccc(/N=N/N2CCCCC2)cc1 18098736 351385680 /nfs/dbraw/zinc/38/56/80/351385680.db2.gz WQMOWDRIXRBJBW-OUKQBFOZSA-N 0 0 189.262 3.171 10 10 AGCERN CC(C)C[C@@H](C)Nc1ccc(N)cc1 37264582 351465710 /nfs/dbraw/zinc/46/57/10/351465710.db2.gz KKPWQIDJDXUWPG-SNVBAGLBSA-N 0 0 192.306 3.115 10 10 AGCERN CN(C)c1ccc(-c2ccccc2)cc1 575191289 352196847 /nfs/dbraw/zinc/19/68/47/352196847.db2.gz ZOODNNKSNZLUIF-UHFFFAOYSA-N 0 0 196.273 3.065 10 10 AGCERN S=C1C=C(Nc2ccccc2)CC1 223106271 573485484 /nfs/dbraw/zinc/48/54/84/573485484.db2.gz PGHRXMAIPUWLHK-UHFFFAOYSA-N 0 0 189.283 3.146 10 10 AGCERN Oc1cccc(/N=N/c2ccncc2)c1 308696663 573757423 /nfs/dbraw/zinc/75/74/23/573757423.db2.gz FYOBTYIWUNVYMZ-BUHFOSPRSA-N 0 0 199.213 3.203 10 10 AGCERN [N-]=[N+]=N[C@@H]1C=C[C@@H](N=[N+]=[N-])CCCC1 238535349 573838006 /nfs/dbraw/zinc/83/80/06/573838006.db2.gz WOLDWQGVJVFJLZ-JBGJSGBSSA-N 0 0 192.226 3.474 10 10 AGCERN CC[C@H](C)CSc1nccs1 307607860 629788068 /nfs/dbraw/zinc/78/80/68/629788068.db2.gz CAHJJVZZHNUAAE-ZETCQYMHSA-N 0 0 187.333 3.281 10 10 AGCERN CC[C@@H](C)CSc1nccs1 307607859 629792313 /nfs/dbraw/zinc/79/23/13/629792313.db2.gz CAHJJVZZHNUAAE-SSDOTTSWSA-N 0 0 187.333 3.281 10 10 AGCERN CC(C)[C@@H](C)Sc1nccs1 307076494 630146079 /nfs/dbraw/zinc/14/60/79/630146079.db2.gz FTYSBBDHVSWYRY-SSDOTTSWSA-N 0 0 187.333 3.280 10 10 AGCERN CC(C)[C@H](C)Sc1nccs1 307076497 630146559 /nfs/dbraw/zinc/14/65/59/630146559.db2.gz FTYSBBDHVSWYRY-ZETCQYMHSA-N 0 0 187.333 3.280 10 10 AGCERN C=C(N=[N+]=[N-])c1ccc(C)cc1 196323453 631158275 /nfs/dbraw/zinc/15/82/75/631158275.db2.gz VEKDDHYCIOYPHJ-UHFFFAOYSA-N 0 0 159.192 3.276 10 10 AGCERN C=C/C=C\CCSc1nccs1 1472979555 1224480284 /nfs/dbraw/zinc/48/02/84/1224480284.db2.gz KZCSAPOOFPSSGY-ARJAWSKDSA-N 0 0 197.328 3.368 10 10 AGCERN C=C/C=C/CCSc1nccs1 1472979576 1224480420 /nfs/dbraw/zinc/48/04/20/1224480420.db2.gz KZCSAPOOFPSSGY-ONEGZZNKSA-N 0 0 197.328 3.368 10 10 AGCERN