smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CC[C@@H](C)[C@H]1SCSS1 238772342 NZBMDKLMWUTFST-RITPCOANSA-N 180.363 3.444 50 1 AGGF CCCCCCC[C@@H]1C=CCOO1 43552910 PHCMLVHAXWXEKH-LLVKDONJSA-N 184.279 3.234 50 1 AGGF C=CCSSSSC 14590143 BHIKXWJMZCALEK-UHFFFAOYSA-N 184.376 3.480 50 1 AGGF biogenic,in-man C=CCSSC=CC 2356546372 KBXOGESWPIVMNJ-UHFFFAOYSA-N 146.280 3.087 50 1 AGGF [C-]#[N+][C@@H]1C[C@H](C)CC[C@H]1C(C)C 55749137 KLUDEXMLDXTLSB-OUAUKWLOSA-N 165.280 3.366 50 1 AGGF C=CC1=CCSSS1 33829818 UJHKOYDQEBADCI-UHFFFAOYSA-N 162.304 3.100 50 1 AGGF biogenic,in-vitro CC(C)=CC[C@@H]1CC(C=O)=CC=C1C 40975299 XOOMQRCXYVSNLR-CYBMUJFWSA-N 190.286 3.434 50 1 AGGF CCCCCC=CCC=CC=O 2356285898 XCXOPZBEPMNLSI-UHFFFAOYSA-N 166.264 3.268 50 1 AGGF CCSSSCC 1632448 OPMRTBDRQRSNDN-UHFFFAOYSA-N 154.325 3.056 50 1 AGGF in-man CC1=CC[C@@H](C)C(C)(C)[C@H]1C=CC=O 2356625704 WTXNKMUAUXRDQM-NEPJUHHUSA-N 192.302 3.370 50 1 AGGF CC(C)=CC[C@H]1CC(C=O)=CC=C1C 40975297 XOOMQRCXYVSNLR-ZDUSSCGKSA-N 190.286 3.434 50 1 AGGF CC1=CC[C@@H](C)C(C)(C)[C@@H]1C=CC=O 2356625707 WTXNKMUAUXRDQM-VXGBXAGGSA-N 192.302 3.370 50 1 AGGF CC1=CC=C(C=O)[C@H](c2ccccc2)C1 40425365 CWURJFZJIAPJTH-AWEZNQCLSA-N 198.265 3.246 50 1 AGGF C=CCCCCCCC=CC=O 2356507263 YPSOYIPPUBYKNY-UHFFFAOYSA-N 166.264 3.268 50 1 AGGF CCCSSSC 14590161 ZOYASYRPGHCQHW-UHFFFAOYSA-N 154.325 3.056 50 1 AGGF biogenic,in-man CC1=CC[C@H](C)C(C)(C)[C@@H]1C=CC=O 2356625705 WTXNKMUAUXRDQM-NWDGAFQWSA-N 192.302 3.370 50 1 AGGF Cc1c(CCl)[nH]c2cc(F)ccc12 587632434 BTMUURCLBUMMBM-UHFFFAOYSA-N 197.640 3.354 50 1 AGGF CCCCCC=CCC(=O)Cl 2356553436 ZJHVRKOJRYXRBP-UHFFFAOYSA-N 174.671 3.278 50 1 AGGF CC[C@@H](C)C=C(C=O)c1ccccc1 2356285711 IOIWDGZFMUCYJR-LLVKDONJSA-N 188.270 3.315 50 1 AGGF CC=CSSC=CC 2356515203 FHSDVOJKLYJNCQ-UHFFFAOYSA-N 146.280 3.435 50 1 AGGF Cc1c(CCl)[nH]c2cccc(F)c12 587633145 TUMFDACKSYQACC-UHFFFAOYSA-N 197.640 3.354 50 1 AGGF C=C(C)[C@@H]1CC[C@@H](C)[C@](C)(OO)C1 64633814 PAWAQGFGYJWLSH-GMTAPVOTSA-N 184.279 3.247 50 1 AGGF in-vitro CC[C@@H]1CC=CSS1 13480725 YUYZREYFRPXMSZ-ZCFIWIBFSA-N 146.280 3.064 50 1 AGGF CC1=CC[C@H](C)C(C)(C)[C@H]1C=CC=O 2356625706 WTXNKMUAUXRDQM-RYUDHWBXSA-N 192.302 3.370 50 1 AGGF C/C=C\SSSC 33838454 WPRUFZZPIFLBDG-ARJAWSKDSA-N 152.309 3.179 50 1 AGGF biogenic,in-vitro C/C=C\SS/C=C\C 15122079 FHSDVOJKLYJNCQ-GLIMQPGKSA-N 146.280 3.435 50 1 AGGF endogenous,in-man CC=CSSCCC 2356777620 AAPBYIVJOWCMGH-UHFFFAOYSA-N 148.296 3.311 50 1 AGGF C=CCSS/C=C\C 14679889 KBXOGESWPIVMNJ-XQRVVYSFSA-N 146.280 3.087 50 1 AGGF endogenous,in-man CCSCSSCC 15204731 YGYNDKHXDUVYFE-UHFFFAOYSA-N 168.352 3.098 50 1 AGGF endogenous,in-man CSSC=CC(C)C 2356285460 NNYHMALQRVQTNK-UHFFFAOYSA-N 148.296 3.167 50 1 AGGF CC(C)C[C@H]1C[C@@H](Cl)C[C@@H](C)O1 40566198 NYAHWOIGVNBTLJ-UTLUCORTSA-N 190.714 3.207 50 1 AGGF C[C@H]1CCC=CC2=C1CC[C@@]2(C)OO 85907590 YXEZAWSZBLOYHL-JOYOIKCWSA-N 194.274 3.311 50 1 AGGF CC(C)OSSOC(C)C 34618511 LFLSKZBPJFHHKW-UHFFFAOYSA-N 182.310 3.048 50 1 AGGF C/C=C/SSSC 14590144 WPRUFZZPIFLBDG-ONEGZZNKSA-N 152.309 3.179 50 1 AGGF biogenic,in-vitro CCSS[C@@H](C)SCC 15204729 WTPKMZOVHXHDKV-LURJTMIESA-N 182.379 3.487 50 1 AGGF endogenous,in-man CCSS[C@H](CC)SC 15204798 YPJBMNWGGROJKJ-ZCFIWIBFSA-N 182.379 3.487 50 1 AGGF endogenous,in-man CSCSSCSC 6019754 QLDCJQYUNZUCHD-UHFFFAOYSA-N 186.392 3.009 50 1 AGGF C=CCCCCC=CC=CC=O 2356425728 KMNSIXYIGQCWGU-UHFFFAOYSA-N 164.248 3.044 50 1 AGGF C=C(C)[C@@H]1CC[C@H](C)[C@@](C)(OO)C1 64633818 PAWAQGFGYJWLSH-AXFHLTTASA-N 184.279 3.247 50 1 AGGF in-vitro [C-]#[N+][C@H]1C[C@H](C)CC[C@H]1C(C)C 55749139 KLUDEXMLDXTLSB-VWYCJHECSA-N 165.280 3.366 50 1 AGGF CC[C@H](C)C=C(C=O)c1ccccc1 2356285712 IOIWDGZFMUCYJR-NSHDSACASA-N 188.270 3.315 50 1 AGGF CCCOSSOCCC 1765078 SDZJHFPYERHUDE-UHFFFAOYSA-N 182.310 3.051 50 1 AGGF CCS[C@H](C)SSC 15205754 XWQPCQCRQYDVNO-YFKPBYRVSA-N 168.352 3.097 50 1 AGGF endogenous,in-man CCCCCCC=CC(=O)Cl 2356663845 XWYRENPAWWXFNI-UHFFFAOYSA-N 174.671 3.278 50 1 AGGF C1CCC2(CC1)OO[C@H]1CCCC[C@H]12 653755921 FTPPBIJOGKYXPP-MNOVXSKESA-N 196.290 3.210 50 1 AGGF C=C(C)[C@@H]1CC[C@H](C)[C@](C)(OO)C1 64633816 PAWAQGFGYJWLSH-HBNTYKKESA-N 184.279 3.247 50 1 AGGF in-vitro CCS[C@@H](C)SSC 15205751 XWQPCQCRQYDVNO-RXMQYKEDSA-N 168.352 3.097 50 1 AGGF endogenous,in-man C=CCSSSCC=C 1633229 UBAXRAHSPKWNCX-UHFFFAOYSA-N 178.347 3.388 50 1 AGGF biogenic,in-man CCSS[C@H](C)SCC 15204730 WTPKMZOVHXHDKV-ZCFIWIBFSA-N 182.379 3.487 50 1 AGGF endogenous,in-man CC[C@H](C)[C@@H]1SCSS1 2356715024 NZBMDKLMWUTFST-NTSWFWBYSA-N 180.363 3.444 50 1 AGGF CC[C@@H]1SS[C@H](C)S1 13437597 SHLIDHGBMLQTDS-UHNVWZDZSA-N 166.336 3.197 50 1 AGGF CCCCC/C=C/CC(=O)Cl 196764995 ZJHVRKOJRYXRBP-VOTSOKGWSA-N 174.671 3.278 50 1 AGGF C=CCSS[C@H](C)SC 14593593 JLUAARRGSDKZGD-ZCFIWIBFSA-N 180.363 3.263 50 1 AGGF endogenous,in-man CC[C@H](C)[C@H]1SCSS1 2356715026 NZBMDKLMWUTFST-WDSKDSINSA-N 180.363 3.444 50 1 AGGF C1CCC2(CC1)CC1(CCCC1)OO2 43574710 RPHOAKSFQBCMIG-UHFFFAOYSA-N 196.290 3.354 50 1 AGGF C=CCCCCCC=CC=CC=O 2356540385 WHAYWBZNBZCCOG-UHFFFAOYSA-N 178.275 3.434 50 1 AGGF CCSS[C@H](C)SC 15204795 WRPNBPGYWFLJHH-RXMQYKEDSA-N 168.352 3.097 50 1 AGGF endogenous,in-man CCSS[C@@H](C)SC 15204794 WRPNBPGYWFLJHH-YFKPBYRVSA-N 168.352 3.097 50 1 AGGF endogenous,in-man C=CCSS[C@@H](C)SC 14593594 JLUAARRGSDKZGD-LURJTMIESA-N 180.363 3.263 50 1 AGGF endogenous,in-man C[C@H]1CSSSS1 33832792 MUHSSCIXCFPQHS-VKHMYHEASA-N 170.349 3.066 50 1 AGGF biogenic,in-vitro CCSS[C@@H](CC)SC 15204797 YPJBMNWGGROJKJ-LURJTMIESA-N 182.379 3.487 50 1 AGGF endogenous,in-man CC1=CC=C(C=O)[C@@H](c2ccccc2)C1 40425367 CWURJFZJIAPJTH-CQSZACIVSA-N 198.265 3.246 50 1 AGGF C/C=C\SS/C=C/C 31490425 FHSDVOJKLYJNCQ-CIIODKQPSA-N 146.280 3.435 50 1 AGGF CC(=CC#N)N=Nc1ccccc1 2356832583 IBWZVFNDQNEBJC-UHFFFAOYSA-N 171.203 3.198 50 1 AGGF C/C=C/SS/C=C/C 5132897 FHSDVOJKLYJNCQ-GGWOSOGESA-N 146.280 3.435 50 1 AGGF C=C(C)[C@@H]1CC[C@@H](C)[C@@](C)(OO)C1 64633817 PAWAQGFGYJWLSH-MXWKQRLJSA-N 184.279 3.247 50 1 AGGF in-vitro CC[C@@H](C)[C@@H]1SCSS1 2356715025 NZBMDKLMWUTFST-PHDIDXHHSA-N 180.363 3.444 50 1 AGGF CSSc1cccs1 42964831 WRASPQWAKZMYQU-UHFFFAOYSA-N 162.304 3.118 50 1 AGGF