smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C(C)[C@@H]1C=C2[C@@H](CC[C@H]2C)[C@@H](C)C1 2356769345 BPLDDYMDTOCILN-VOAKCMCISA-N 190.330 4.191 30 1 AIEF C=C1CC[C@@H](CC)[C@@H]2C=C(C)CC[C@@H]12 238757224 DYVLMSXPGKNIKC-RDBSUJKOSA-N 190.330 4.335 30 1 AIEF CCCC=CC#CCCCCCC 2356437309 NPZMKXJJWSFOQL-UHFFFAOYSA-N 178.319 4.317 30 1 AIEF C=C(C=CC=CC=CCCC)CC 2356586922 RZGSUZFEXWRDNH-UHFFFAOYSA-N 176.303 4.421 30 1 AIEF C=C1[C@H]2C[C@@H]3[C@@H](C)CC[C@]1(C)[C@@]3(C)C2 2356561536 GXVLJTVWCXKKSX-HNGSFYKJSA-N 190.330 4.025 30 1 AIEF C=C1C[C@H]2C[C@H]3[C@@H](C)CC[C@@]13C2(C)C 2356403983 ZPCFXVGARMBLEP-QVSJOPQTSA-N 190.330 4.025 30 1 AIEF C=C1CC/C=C/CC[C@@H]2[C@@H]1CC2(C)C 135881651 NSBBNKZXPXCEKG-IJWDBEHRSA-N 190.330 4.335 30 1 AIEF C=C(C)[C@@H]1C=C2[C@@H](CC[C@H]2C)[C@H](C)C1 2356769344 BPLDDYMDTOCILN-NDBYEHHHSA-N 190.330 4.191 30 1 AIEF C=C1[C@@H]2CC[C@@H](C)[C@]13CCC(C)=C3C2 238769858 XCSNBFJLRDSMQK-MPKXVKKWSA-N 188.314 4.089 30 1 AIEF C=C(C)[C@H]1C=C2[C@H](C)CC[C@@H]2[C@H](C)C1 85644714 BPLDDYMDTOCILN-FDYHWXHSSA-N 190.330 4.191 30 1 AIEF biogenic,in-vitro C=CCCC=CCCCCC 2356461740 RVJZHJPKLYEVOX-UHFFFAOYSA-N 152.281 4.089 30 1 AIEF C=C(C)C1=CC2=C(C=CC2=C)C(C)=CC1 85994889 YYIAVHDWWCIAMQ-UHFFFAOYSA-N 196.293 4.262 30 1 AIEF endogenous,in-man C=C(C)OCC=C(C)CCC=C(C)C 2356600100 AAUVMWXXRMULTG-UHFFFAOYSA-N 194.318 4.229 30 1 AIEF C=C1CC=C(C)CC[C@@H]2[C@@H]1CC2(C)C 8214949 INOSMXBKABLUIL-CHWSQXEVSA-N 190.330 4.335 30 1 AIEF C/C=C/C(=O)[C@@H](CC)CCCCCC 15204825 OGFAPWMNVLDLSD-DJTWPOEFSA-N 196.334 4.128 30 1 AIEF C=C1[C@H]2CC[C@H](C)[C@@]13CCC(C)=C3C2 2356621975 XCSNBFJLRDSMQK-JKOKRWQUSA-N 188.314 4.089 30 1 AIEF CCC/C=C/C(=O)[C@@H](CC)CCCC 15204830 FQIJOHISHWNRRA-ZKQHCESOSA-N 196.334 4.128 30 1 AIEF CCCCCCC=CC=CC=CO 2356728238 CXJSBFUGEDXLPB-UHFFFAOYSA-N 180.291 4.141 30 1 AIEF CCCCCC/C=C/CCCC(C)=O 169622776 FQUDNUNYYBEONN-CMDGGOBGSA-N 196.334 4.272 30 1 AIEF C=CC=CC=CCCCCCC 2356331530 YTPLVOOAFADQJP-UHFFFAOYSA-N 164.292 4.255 30 1 AIEF CCC#CC(=C=C(CC)CCC)CC 59588605 HFTHVMPRQHDBBN-UHFFFAOYSA-N 190.330 4.472 30 1 AIEF biogenic,in-vitro C=C1CCC[C@@H]2CCC(=C(C)C)C[C@H]12 2356380194 VHFYCADQVMYJEI-TZMCWYRMSA-N 190.330 4.479 30 1 AIEF C=C[C@@H]1C[C@H](C(=C)C)CC[C@@]1(C)C=C 197356839 NMQLKXNABMBXMS-MGPQQGTHSA-N 190.330 4.357 30 1 AIEF C=C(/C=C\C=C\C=C\CCC)CC 95099597 RZGSUZFEXWRDNH-CPIUXLSQSA-N 176.303 4.421 30 1 AIEF biogenic,in-vitro C=C1[C@H]2C[C@@H]3[C@@H](C)CC[C@@]1(C)[C@@]3(C)C2 2356561538 GXVLJTVWCXKKSX-RORMEEMCSA-N 190.330 4.025 30 1 AIEF CCC/C=C/C(=O)[C@H](CC)CCCC 15204829 FQIJOHISHWNRRA-LMMOQWNQSA-N 196.334 4.128 30 1 AIEF C=C(C)OC/C=C(/C)CCC=C(C)C 59588515 AAUVMWXXRMULTG-LCYFTJDESA-N 194.318 4.229 30 1 AIEF biogenic,in-vitro CCC=CCCCCCCC 2356501246 SDTYFWAQLSIEBH-UHFFFAOYSA-N 154.297 4.313 30 1 AIEF C=C1[C@H]2C[C@@H]3[C@H](C)CC[C@@]1(C)[C@@]3(C)C2 2356561539 GXVLJTVWCXKKSX-WJUUCBRBSA-N 190.330 4.025 30 1 AIEF C=CCC/C=C\CCCCC 85976754 RVJZHJPKLYEVOX-LUAWRHEFSA-N 152.281 4.089 30 1 AIEF endogenous,in-man C=CCC=CCCCCCC 2356312781 KHZYHTLTISWFGH-UHFFFAOYSA-N 152.281 4.089 30 1 AIEF CCCCCCCCCCCC=NO 2356306178 GKHOHOBTPPHISC-UHFFFAOYSA-N 199.338 4.367 30 1 AIEF C=C1C[C@H]2C[C@@H]3[C@@H](C)CC[C@@]13C2(C)C 2356403982 ZPCFXVGARMBLEP-PQFRYHKHSA-N 190.330 4.025 30 1 AIEF C=C(C)[C@@H]1C=C2[C@H](C)CC[C@@H]2[C@@H](C)C1 2356769343 BPLDDYMDTOCILN-MROQNXINSA-N 190.330 4.191 30 1 AIEF C=C1[C@H]2CC[C@@H](C2)[C@@]1(C)C1CCCC1 2356355081 DABMIDXPAWCMAP-FPMFFAJLSA-N 190.330 4.169 30 1 AIEF C=C1[C@H]2CC[C@H](C2)[C@]1(C)C1CCCC1 85546711 DABMIDXPAWCMAP-YUTCNCBUSA-N 190.330 4.169 30 1 AIEF biogenic,in-vitro C=C1C[C@H]2C[C@H]3[C@H](C)CC[C@@]13C2(C)C 238788357 ZPCFXVGARMBLEP-GASQSECBSA-N 190.330 4.025 30 1 AIEF C=CC/C=C/C/C=C/C/C=C/C 71621143 RCRMTWBZRLYXQC-FNCTZUPOSA-N 162.276 4.031 30 1 AIEF C=C1[C@H]2CC[C@@H](C)[C@@]13CCC(C)=C3C2 2356621976 XCSNBFJLRDSMQK-OSMZGAPFSA-N 188.314 4.089 30 1 AIEF C=C1CC[C@]23CCC[C@H](C(C)C)[C@@H]2[C@@H]13 2356739671 RHOQNJAGRWAYCN-SYQHCUMBSA-N 190.330 4.025 30 1 AIEF C=C[C@H]1C[C@H](C(=C)C)CC[C@@]1(C)C=C 69482343 NMQLKXNABMBXMS-HZSPNIEDSA-N 190.330 4.357 30 1 AIEF biogenic,in-vitro C/C=C/C(=O)[C@H](CC)CCCCCC 15204824 OGFAPWMNVLDLSD-SBKJXLNCSA-N 196.334 4.128 30 1 AIEF C=C(C)c1ccc(C)c2ccc(C)c-2c1 85644582 KFLXZUPIDNPCSD-UHFFFAOYSA-N 196.293 4.441 30 1 AIEF endogenous,in-man CC=CC=CCCCCCCC 2356566613 NJMCFBIRFRIKSQ-UHFFFAOYSA-N 166.308 4.479 30 1 AIEF C=C1CCC[C@H]2CCC(=C(C)C)C[C@H]12 2356380192 VHFYCADQVMYJEI-GXTWGEPZSA-N 190.330 4.479 30 1 AIEF C=CCCC[C@@H](C)c1ccc(C)cc1 86051953 DZEUFPKQXVLZSZ-CYBMUJFWSA-N 188.314 4.455 30 1 AIEF C=C1[C@H]2C[C@@H]3[C@H](C)CC[C@]1(C)[C@@]3(C)C2 2356561537 GXVLJTVWCXKKSX-NGBXAZJTSA-N 190.330 4.025 30 1 AIEF C=CCCC/C=C/C=C/C#C/C=C/C 238751003 ZGQKXTROVMHNEH-IYTCAEDLSA-N 186.298 4.035 30 1 AIEF C=CCCCC=CC=CC#CC=CC 2356481718 ZGQKXTROVMHNEH-UHFFFAOYSA-N 186.298 4.035 30 1 AIEF C=C1CCC=CCC[C@@H]2[C@@H]1CC2(C)C 1857582108 NSBBNKZXPXCEKG-CHWSQXEVSA-N 190.330 4.335 30 1 AIEF C#CC=CCC=CCC=CCC=CC=C 2356306564 GJCMEUDUPRUTKK-UHFFFAOYSA-N 198.309 4.201 30 1 AIEF CCCCCC/C=C\CCC[C@@H](C)O 169622239 YGVBKNKMXWGWPI-LJTDUEICSA-N 198.350 4.064 30 1 AIEF C=C1CCC[C@@H]2CCC(=C(C)C)C[C@@H]12 238769065 VHFYCADQVMYJEI-OCCSQVGLSA-N 190.330 4.479 30 1 AIEF C=CC1(C)CCC(=C(C)C)CC1 85947645 SQSJXFVXEQJXIF-UHFFFAOYSA-N 164.292 4.089 30 1 AIEF C=C1CC[C@]23CCC[C@H](C(C)C)[C@@H]2[C@H]13 2356739670 RHOQNJAGRWAYCN-RQJABVFESA-N 190.330 4.025 30 1 AIEF CCCCCCCCC=CCCCO 2356716245 HURQIANFCDWJNE-UHFFFAOYSA-N 198.350 4.066 30 1 AIEF C=C1C/C=C(\C)CC[C@@H]2[C@@H]1CC2(C)C 100066675 INOSMXBKABLUIL-KOOLHJLFSA-N 190.330 4.335 30 3 AIEF in-vitro C=C1C[C@H]2C[C@@H]3[C@H](C)CC[C@@]13C2(C)C 2356403984 ZPCFXVGARMBLEP-RFVSLCSESA-N 190.330 4.025 30 1 AIEF C=C1C[C@@H]2CC[C@H]1[C@]2(C)CC=C(C)C 85859274 YTIBUTPIHQZZMW-BFHYXJOUSA-N 190.330 4.335 30 1 AIEF C=C1CC[C@]23CCC[C@H](C(C)C)[C@H]2[C@@H]13 2356739668 RHOQNJAGRWAYCN-MQYQWHSLSA-N 190.330 4.025 30 1 AIEF C=C(Cl)C(=C)CCC=C(C)C 85903790 FFNJBTUAEWDYEM-UHFFFAOYSA-N 170.683 4.042 30 1 AIEF C=C(C)[C@@H]1C=C2[C@H](C)CC[C@@H]2[C@H](C)C1 2356769342 BPLDDYMDTOCILN-FVCCEPFGSA-N 190.330 4.191 30 1 AIEF CCCCCCCCC/C=C/C(C)=O 49781089 HVDXPWBGDAVMSY-VAWYXSNFSA-N 196.334 4.272 30 1 AIEF CCCCCCCCC=CCCC=O 2356285844 SMJHEMUFVYWLOU-UHFFFAOYSA-N 196.334 4.272 30 1 AIEF C=C1CCC[C@H]2CCC(=C(C)C)C[C@@H]12 2356380193 VHFYCADQVMYJEI-JSGCOSHPSA-N 190.330 4.479 30 1 AIEF C#CC=CCCCCCCCCC 2356466393 DIJCALIAWJLDBT-UHFFFAOYSA-N 178.319 4.317 30 1 AIEF C=C1[C@H]2CC[C@@H](C2)[C@]1(C)C1CCCC1 2356355083 DABMIDXPAWCMAP-UBHSHLNASA-N 190.330 4.169 30 1 AIEF C=C1CC[C@]23CCC[C@H](C(C)C)[C@H]2[C@H]13 2356739669 RHOQNJAGRWAYCN-RFGFWPKPSA-N 190.330 4.025 30 1 AIEF