smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC#CC#CC#C/C=C\c1ccco1 14614417 573829495 /nfs/dbraw/zinc/82/94/95/573829495.db2.gz WCFQDNGXQCLSCK-NTMALXAHSA-N 0 0 180.206 2.323 1 30 AEEFRN C=C/C=C\C#CC#CC#C/C=C/C 95919124 560054672 /nfs/dbraw/zinc/05/46/72/560054672.db2.gz KAGUESUDHDXNCN-GUBXDBFYSA-N 0 0 166.223 2.315 1 30 biogenic,in-vitro AEEFRN C=C/C=C/C=C\C#CC#CC#CC 95919123 560054676 /nfs/dbraw/zinc/05/46/76/560054676.db2.gz AJWRNFIZKHPOHC-STRRHFTISA-N 0 0 166.223 2.315 1 30 biogenic,in-vitro AEEFRN C=C/C=C\C#CC#CC#C/C=C\C 95919125 560054678 /nfs/dbraw/zinc/05/46/78/560054678.db2.gz KAGUESUDHDXNCN-PEPZGXQESA-N 0 0 166.223 2.315 1 30 biogenic,in-vitro AEEFRN CC(C)=CCC1=CC(=O)C=C(C)C1=O 86051995 560066007 /nfs/dbraw/zinc/06/60/07/560066007.db2.gz JYVIPMPFQGQYKW-UHFFFAOYSA-N 0 0 190.242 2.367 1 30 biogenic,in-vitro AEEFRN C=C1[C@H]2CC[C@](C=O)([C@@H]2OC)C1(C)C 85546624 560070573 /nfs/dbraw/zinc/07/05/73/560070573.db2.gz LDMLBMTXQQQRGS-FOGDFJRCSA-N 0 0 194.274 2.193 1 30 biogenic,in-vitro AEEFRN C=C/C=C/C#CC#CC#C/C=C/C 85541190 560070578 /nfs/dbraw/zinc/07/05/78/560070578.db2.gz KAGUESUDHDXNCN-YDFGWWAZSA-N 0 0 166.223 2.315 1 30 biogenic,in-vitro AEEFRN C=C/C=C/C=C/C#CC#CC#CC 85541192 560070567 /nfs/dbraw/zinc/07/05/67/560070567.db2.gz AJWRNFIZKHPOHC-JEGFTUTRSA-N 0 0 166.223 2.315 1 30 endogenous,in-man AEEFRN C=C1[C@@H]2C[C@@H](C[C@@H]2CO)C1(C)C 85546674 560070617 /nfs/dbraw/zinc/07/06/17/560070617.db2.gz KHOKUVVUWPENMI-BBBLOLIVSA-N 0 0 166.264 2.217 1 30 biogenic,in-vitro AEEFRN C=CCCC/N=C/C=S 85531454 560073193 /nfs/dbraw/zinc/07/31/93/560073193.db2.gz LSOCANBMZWWPQI-SOFGYWHQSA-N 0 0 141.239 2.023 1 30 biogenic,in-vitro AEEFRN S=C/C=N/CCc1ccccc1 85531493 560073206 /nfs/dbraw/zinc/07/32/06/560073206.db2.gz OXKMPPAKLSXLDI-DHZHZOJOSA-N 0 0 177.272 2.300 1 30 biogenic,in-vitro AEEFRN Cc1ccoc1C[C@H]1OC1(C)C 33951253 560087838 /nfs/dbraw/zinc/08/78/38/560087838.db2.gz BVTAIXWVSMPSFL-SECBINFHSA-N 0 0 166.220 2.308 1 30 biogenic,in-vitro AEEFRN C=C(C)[C@H]1CC[C@@H](C)C(=O)OC1 967808 560180052 /nfs/dbraw/zinc/18/00/52/560180052.db2.gz BBKYOZJVRPOMGL-BDAKNGLRSA-N 0 0 168.236 2.152 1 30 in-vitro AEEFRN C=C(C)[C@@H]1CC[C@@H](C)C(=O)OC1 967818 560180080 /nfs/dbraw/zinc/18/00/80/560180080.db2.gz BBKYOZJVRPOMGL-RKDXNWHRSA-N 0 0 168.236 2.152 1 30 in-vitro AEEFRN C#CC#Cc1ccc(C#CC=C)s1 13380204 560215907 /nfs/dbraw/zinc/21/59/07/560215907.db2.gz QVLQCDBLHFENOC-UHFFFAOYSA-N 0 0 182.247 2.270 1 30 biogenic,in-vitro AEEFRN CC#CC#CCc1ccccc1OC 14504038 560222140 /nfs/dbraw/zinc/22/21/40/560222140.db2.gz AWBXMNYCXOZEMM-UHFFFAOYSA-N 0 0 184.238 2.264 1 30 biogenic,in-vitro AEEFRN C=C1C=C[C@](O)(C(C)C)CC1 14588392 571713373 /nfs/dbraw/zinc/71/33/73/571713373.db2.gz BLCSHJQURBOXAI-SNVBAGLBSA-N 0 0 152.237 2.280 1 30 endogenous,in-man AEEFRN C=C1C=C[C@@](O)(C(C)C)CC1 14588391 571713398 /nfs/dbraw/zinc/71/33/98/571713398.db2.gz BLCSHJQURBOXAI-JTQLQIEISA-N 0 0 152.237 2.280 1 30 endogenous,in-man AEEFRN C=C(C)C1=CC[C@](C)(O)CC1 14588442 571713415 /nfs/dbraw/zinc/71/34/15/571713415.db2.gz ZAGYKNAXCCJVSM-JTQLQIEISA-N 0 0 152.237 2.424 1 30 endogenous,in-man AEEFRN C=C(C)C1=CC[C@@](C)(O)CC1 14588441 571713441 /nfs/dbraw/zinc/71/34/41/571713441.db2.gz ZAGYKNAXCCJVSM-SNVBAGLBSA-N 0 0 152.237 2.424 1 30 endogenous,in-man AEEFRN C=C1C=C[C@@H](C(C)C)C[C@H]1[N+](=O)[O-] 14614125 571715731 /nfs/dbraw/zinc/71/57/31/571715731.db2.gz VJPVONZUZIQQIH-NXEZZACHSA-N 0 0 181.235 2.420 1 30 endogenous,in-man AEEFRN C=C1C=C[C@H](C(C)C)C[C@@H]1[N+](=O)[O-] 14614126 571715788 /nfs/dbraw/zinc/71/57/88/571715788.db2.gz VJPVONZUZIQQIH-UWVGGRQHSA-N 0 0 181.235 2.420 1 30 endogenous,in-man AEEFRN C=C1C=C[C@H](C(C)C)C[C@H]1[N+](=O)[O-] 14614124 571715793 /nfs/dbraw/zinc/71/57/93/571715793.db2.gz VJPVONZUZIQQIH-VHSXEESVSA-N 0 0 181.235 2.420 1 30 endogenous,in-man AEEFRN C=C1C=C[C@@H](C(C)C)C[C@@H]1[N+](=O)[O-] 14614127 571715861 /nfs/dbraw/zinc/71/58/61/571715861.db2.gz VJPVONZUZIQQIH-ZJUUUORDSA-N 0 0 181.235 2.420 1 30 endogenous,in-man AEEFRN CC#CC#C/C=C\C=C/C=C/CCO 14771956 571723260 /nfs/dbraw/zinc/72/32/60/571723260.db2.gz CNMWTIVSNRLOLQ-ZUHOWUEJSA-N 0 0 186.254 2.064 1 30 endogenous,in-man AEEFRN CC1=CC(=O)C[C@@H](C)[C@@]12CCC(=O)C2 14823477 571725455 /nfs/dbraw/zinc/72/54/55/571725455.db2.gz OGDKSKNHHSXJNA-BXKDBHETSA-N 0 0 192.258 2.281 1 30 endogenous,in-man AEEFRN CC1=CC(=O)C[C@H](C)[C@]12CCC(=O)C2 14823476 571725528 /nfs/dbraw/zinc/72/55/28/571725528.db2.gz OGDKSKNHHSXJNA-CABZTGNLSA-N 0 0 192.258 2.281 1 30 endogenous,in-man AEEFRN CC1=CC(=O)C[C@H](C)[C@@]12CCC(=O)C2 14823479 571725554 /nfs/dbraw/zinc/72/55/54/571725554.db2.gz OGDKSKNHHSXJNA-JOYOIKCWSA-N 0 0 192.258 2.281 1 30 endogenous,in-man AEEFRN CC1=CC(=O)C[C@@H](C)[C@]12CCC(=O)C2 14823474 571725582 /nfs/dbraw/zinc/72/55/82/571725582.db2.gz OGDKSKNHHSXJNA-SKDRFNHKSA-N 0 0 192.258 2.281 1 30 endogenous,in-man AEEFRN C=C1CC[C@H]2[C@H]1COC2(C)C 15274265 571739033 /nfs/dbraw/zinc/73/90/33/571739033.db2.gz PSYUARCNIZCTFI-IUCAKERBSA-N 0 0 152.237 2.378 1 30 endogenous,in-man AEEFRN C=C1CC[C@@H]2[C@H]1COC2(C)C 15274267 571739255 /nfs/dbraw/zinc/73/92/55/571739255.db2.gz PSYUARCNIZCTFI-DTWKUNHWSA-N 0 0 152.237 2.378 1 30 endogenous,in-man AEEFRN C=C1CC[C@@H]2[C@@H]1COC2(C)C 15274268 571739268 /nfs/dbraw/zinc/73/92/68/571739268.db2.gz PSYUARCNIZCTFI-RKDXNWHRSA-N 0 0 152.237 2.378 1 30 endogenous,in-man AEEFRN C=C1CC[C@H]2[C@@H]1COC2(C)C 15274266 571739304 /nfs/dbraw/zinc/73/93/04/571739304.db2.gz PSYUARCNIZCTFI-BDAKNGLRSA-N 0 0 152.237 2.378 1 30 endogenous,in-man AEEFRN CC#CC#CC#CC#CCCCC 85554807 571782302 /nfs/dbraw/zinc/78/23/02/571782302.db2.gz MMEHWMNDRAXORE-UHFFFAOYSA-N 0 0 168.239 2.210 1 30 endogenous,in-man AEEFRN C#CCC[C@H]1C=C(Cl)CCO1 28821711 166017508 /nfs/dbraw/zinc/01/75/08/166017508.db2.gz URAUPSBJWFKPPN-VIFPVBQESA-N 0 0 170.639 2.311 1 30 AEEFRN C#CCC[C@@H]1C=C(Cl)CCO1 28821710 166019090 /nfs/dbraw/zinc/01/90/90/166019090.db2.gz URAUPSBJWFKPPN-SECBINFHSA-N 0 0 170.639 2.311 1 30 AEEFRN CC(NC(C)C)=C1C(=O)CCC1=O 101731763 166054988 /nfs/dbraw/zinc/05/49/88/166054988.db2.gz BDBTWSUKYVIKSW-YRNVUSSQSA-N 0 0 181.235 2.031 1 30 AEEFRN C/C=C/C=C/C=C1C(=O)CCCC1=O 169323967 166061429 /nfs/dbraw/zinc/06/14/29/166061429.db2.gz ZDLXROAQAKVYGV-MQQKCMAXSA-N 0 0 190.242 2.367 1 30 AEEFRN C/C=C/c1ccc(N(O)C(C)=O)cc1 27719295 166067213 /nfs/dbraw/zinc/06/72/13/166067213.db2.gz WRGOJXABMMAUHH-ONEGZZNKSA-N 0 0 191.230 2.462 1 30 AEEFRN C1#CCO[C@H]2CCCC[C@@H]2C#C/C=C\1 26147315 166072606 /nfs/dbraw/zinc/07/26/06/166072606.db2.gz IPXDEHDDFJCTPE-FIGAQHRESA-N 0 0 186.254 2.138 1 30 AEEFRN C=C(C)[C@H]1CC[C@@](C)(O)[C@H](C#N)C1 5601377 166128132 /nfs/dbraw/zinc/12/81/32/166128132.db2.gz XMSSLEJRRCPSEN-GARJFASQSA-N 0 0 179.263 2.253 1 30 AEEFRN C=C(C)[C@@H]1CC[C@H](C)OC(=O)C1 967815 166129069 /nfs/dbraw/zinc/12/90/69/166129069.db2.gz DNWZWUWUDAGNJB-DTWKUNHWSA-N 0 0 168.236 2.294 1 30 in-vitro AEEFRN C=C(C)[C@H]1CC[C@H](C)OC(=O)C1 967807 166130075 /nfs/dbraw/zinc/13/00/75/166130075.db2.gz DNWZWUWUDAGNJB-IUCAKERBSA-N 0 0 168.236 2.294 1 30 in-vitro AEEFRN C=C(C)[C@H](C)N(O)c1cc(C)on1 73141951 166130413 /nfs/dbraw/zinc/13/04/13/166130413.db2.gz PPIAIVXKCAEASZ-QMMMGPOBSA-N 0 0 182.223 2.143 1 30 AEEFRN C=C/C=C\C=C\C(=O)/C=C/C 28102963 166141136 /nfs/dbraw/zinc/14/11/36/166141136.db2.gz XNGOXDRGCIXAQS-JIDSLHQUSA-N 0 0 148.205 2.430 1 30 AEEFRN C=C1C(=O)O[C@@H](C)C[C@@H]1C(C)C 45253839 166141576 /nfs/dbraw/zinc/14/15/76/166141576.db2.gz HASUJXHUNWVJIM-IONNQARKSA-N 0 0 168.236 2.150 1 30 AEEFRN C=C1C(=O)O[C@@H](C)C[C@H]1C(C)C 45253843 166141592 /nfs/dbraw/zinc/14/15/92/166141592.db2.gz HASUJXHUNWVJIM-CBAPKCEASA-N 0 0 168.236 2.150 1 30 AEEFRN C=C1C(=O)O[C@@H](c2ccccc2)[C@@H]1C 40981258 166142891 /nfs/dbraw/zinc/14/28/91/166142891.db2.gz ZIWATCVURPQWQF-LDYMZIIASA-N 0 0 188.226 2.477 1 30 AEEFRN C=C1C(=O)[C@@H]2C[C@H]1[C@H]1CCC[C@H]12 28395730 166143695 /nfs/dbraw/zinc/14/36/95/166143695.db2.gz GLPFAIQMLYYMEK-SGIHWFKDSA-N 0 0 162.232 2.178 1 30 AEEFRN C=C1C(=O)O[C@H]2CC[C@@H](C)CC[C@@H]12 34449477 166143905 /nfs/dbraw/zinc/14/39/05/166143905.db2.gz YPNHSXBOWJTVIS-HGNGGELXSA-N 0 0 180.247 2.294 1 30 AEEFRN C=C1C(=O)[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 169359590 166144160 /nfs/dbraw/zinc/14/41/60/166144160.db2.gz GLPFAIQMLYYMEK-IMSYWVGJSA-N 0 0 162.232 2.178 1 30 AEEFRN C=C1C(=O)[C@@H]2C[C@H]1[C@@H]1CCC[C@@H]21 169359591 166144198 /nfs/dbraw/zinc/14/41/98/166144198.db2.gz GLPFAIQMLYYMEK-ZYUZMQFOSA-N 0 0 162.232 2.178 1 30 AEEFRN C=C1C(=O)O[C@H]2CC[C@H](C)CC[C@@H]12 34449475 166144210 /nfs/dbraw/zinc/14/42/10/166144210.db2.gz YPNHSXBOWJTVIS-JEZHCXPESA-N 0 0 180.247 2.294 1 30 AEEFRN C=C1C(=O)O[C@@H](c2ccccc2)[C@H]1C 40981256 166144245 /nfs/dbraw/zinc/14/42/45/166144245.db2.gz ZIWATCVURPQWQF-GZMMTYOYSA-N 0 0 188.226 2.477 1 30 AEEFRN C=C1C(=O)O[C@H](C)C[C@@H]1C(C)C 45253837 166144603 /nfs/dbraw/zinc/14/46/03/166144603.db2.gz HASUJXHUNWVJIM-VXNVDRBHSA-N 0 0 168.236 2.150 1 30 AEEFRN C=C1C=CC(=O)O[C@H]1/C=C/C=C/C 40863559 166144663 /nfs/dbraw/zinc/14/46/63/166144663.db2.gz KBPTWVPQNGGLGO-POOPIXKXSA-N 0 0 176.215 2.157 1 30 AEEFRN C=C1C(=O)O[C@H](C)C[C@H]1C(C)C 45253841 166144862 /nfs/dbraw/zinc/14/48/62/166144862.db2.gz HASUJXHUNWVJIM-APPZFPTMSA-N 0 0 168.236 2.150 1 30 AEEFRN C=C1C(=O)O[C@H](c2ccccc2)[C@@H]1C 38234760 166145136 /nfs/dbraw/zinc/14/51/36/166145136.db2.gz ZIWATCVURPQWQF-KCJUWKMLSA-N 0 0 188.226 2.477 1 30 AEEFRN C=C1C(=O)[C@H]2C[C@@H]1[C@H]1CCC[C@@H]21 28395725 166145167 /nfs/dbraw/zinc/14/51/67/166145167.db2.gz GLPFAIQMLYYMEK-JXUBOQSCSA-N 0 0 162.232 2.178 1 30 AEEFRN C=C1C=CC(=O)O[C@@H]1/C=C/C=C/C 40863557 166145256 /nfs/dbraw/zinc/14/52/56/166145256.db2.gz KBPTWVPQNGGLGO-MGCXLJFFSA-N 0 0 176.215 2.157 1 30 AEEFRN C=C1C(=O)O[C@H](c2ccccc2)[C@H]1C 40981260 166145289 /nfs/dbraw/zinc/14/52/89/166145289.db2.gz ZIWATCVURPQWQF-KWQFWETISA-N 0 0 188.226 2.477 1 30 AEEFRN C=C1CC[C@H]2OC[C@@H]1C2(C)C 15120099 166145749 /nfs/dbraw/zinc/14/57/49/166145749.db2.gz FCTMDYJWWVBWKQ-DTWKUNHWSA-N 0 0 152.237 2.378 1 30 AEEFRN C=C1CCC[C@H]2O[C@H](OC)CC[C@@H]12 17176475 166145897 /nfs/dbraw/zinc/14/58/97/166145897.db2.gz GGLLEFPUPGJBBI-AXFHLTTASA-N 0 0 182.263 2.494 1 30 AEEFRN C=C1CCC[C@H]2O[C@H](OC)CC[C@H]12 17176477 166146044 /nfs/dbraw/zinc/14/60/44/166146044.db2.gz GGLLEFPUPGJBBI-MXWKQRLJSA-N 0 0 182.263 2.494 1 30 AEEFRN C=C1CCC[C@H]2O[C@@H](OC)CC[C@H]12 17176478 166146117 /nfs/dbraw/zinc/14/61/17/166146117.db2.gz GGLLEFPUPGJBBI-GMTAPVOTSA-N 0 0 182.263 2.494 1 30 AEEFRN C=C1CCC[C@H]2O[C@@H](OC)CC[C@@H]12 17176476 166147161 /nfs/dbraw/zinc/14/71/61/166147161.db2.gz GGLLEFPUPGJBBI-HBNTYKKESA-N 0 0 182.263 2.494 1 30 AEEFRN C=C1C[C@]2(C[C@H]3CC[C@@H]2C3)OC1=O 25984473 166149744 /nfs/dbraw/zinc/14/97/44/166149744.db2.gz NNVWGBFEXBVTQH-IQJOONFLSA-N 0 0 178.231 2.048 1 30 AEEFRN C=C1C[C@@]2(C[C@H]3CC[C@@H]2C3)OC1=O 25984466 166149788 /nfs/dbraw/zinc/14/97/88/166149788.db2.gz 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