smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features C=C1C=C2[C@@H](CC1)[C@H](C)CC[C@H]2C 2356712134 QVPYOUQAAALYEW-UTUOFQBUSA-N 176.303 3.945 30 1 AHEF C=C1CC[C@@H]2C[C@@H]2[C@H]2[C@@H]1CC[C@H]2C 2356762213 HZZPLADQPWPNRK-NJMOYASZSA-N 176.303 3.635 30 1 AHEF CCCC[C@@H]1C=CC(=O)/C1=C/C(C)C 169742198 OVEVORNQNNKISM-LWMMSDEHSA-N 192.302 3.514 30 1 AHEF C=C(C)[C@@H]1CC[C@@H]2[C@H]3CC[C@H](C)[C@H]3[C@H]12 44306346 NEADJUFZWWJHJS-PRSXHHODSA-N 190.330 3.881 30 1 AHEF CCCC[C@@H](C)C=C(C)C(=O)CC 2356663753 UMWZFSQFPRJOKA-SNVBAGLBSA-N 182.307 3.738 30 1 AHEF CC=CC#CC#CC=CC=CCCCC 2356574504 BXCQMFBOESMZEZ-UHFFFAOYSA-N 198.309 3.872 30 1 AHEF C=C(/C=C\CC(C)C)CC 64633691 SSYBWXAZYSPBMF-VURMDHGXSA-N 138.254 3.555 30 1 AHEF in-vitro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in-vitro C=C[C@@H]1C[C@@H]1C=CCCCC 2356485143 UZAYYMIBUZEMAI-MNOVXSKESA-N 150.265 3.555 30 1 AHEF CC=CC(=O)C1=C[C@@H](C)CCC1(C)C 2356507997 OCUCBUXJXISFDG-JTQLQIEISA-N 192.302 3.514 30 1 AHEF N#Cc1ccccc1C=C1CCCCC1 1772602768 XXBMFBSRRZZCAY-UHFFFAOYSA-N 197.281 3.906 30 1 AHEF Cc1cccc2c1C1=C(CCCC1)C2=O 26254694 FYORTQUIUKLDTP-UHFFFAOYSA-N 198.265 3.519 30 1 AHEF C=C[C@@H]1CCC[C@@H]1/C=C\CC 238775023 XNCKGMZMUHONFG-PYIHCCSZSA-N 150.265 3.555 30 1 AHEF C=C1CCC(c2ccc(O)cc2)CC1 201503205 YGKNWJASJUQVMN-UHFFFAOYSA-N 188.270 3.606 30 1 AHEF C=C1[C@H]2CC=C3CCC[C@@H](C)[C@@]3(C)[C@@H]12 95911258 IFQVVDCVUZBDNP-WBMYTEFPSA-N 188.314 3.945 30 1 AHEF biogenic,in-vitro C[P+]1(Cc2ccccc2)CCCC1 73292499 PJHBHWRORZXZQV-UHFFFAOYSA-N 193.250 3.628 30 1 AHEF C=C[C@H]1C[C@@H]1/C=C\CCCC 85836864 UZAYYMIBUZEMAI-ZXXKLBARSA-N 150.265 3.555 30 1 AHEF C=C(C)C=Cc1ccc2cc[nH]c2c1 2356565142 QIIFHOAHEFIPRF-UHFFFAOYSA-N 183.254 3.757 30 1 AHEF C=C(C)[C@H]1CC[C@@H]2[C@H]3CC[C@@H](C)[C@H]3[C@H]12 44306338 NEADJUFZWWJHJS-FAYOZSNISA-N 190.330 3.881 30 1 AHEF CCCC[C@H]1C=CC(=O)/C1=C/C(C)C 169742199 OVEVORNQNNKISM-UTEVDWOZSA-N 192.302 3.514 30 1 AHEF C=C[C@H]1C[C@@H]1C=CC=CCCC 2356797513 OAGPAHJDGNQOLO-RYUDHWBXSA-N 162.276 3.721 30 1 AHEF C=C[C@@H]1CCC[C@H]1C=CCC 2356697625 XNCKGMZMUHONFG-GHMZBOCLSA-N 150.265 3.555 30 1 AHEF C=C(C)C=C[C@@H](CCC(C)=O)C(C)C 2356463137 PQDRXUSSKFWCFA-ZDUSSCGKSA-N 194.318 3.760 30 1 AHEF C=C(C)C1=Cc2c(C)cccc2CC1 85966713 DBKUKMMZEUCPLR-UHFFFAOYSA-N 184.282 3.901 30 1 AHEF C=C1CC[C@H]2C[C@H]2[C@@H]2[C@H](C)CC[C@@H]12 238761952 HZZPLADQPWPNRK-KSSYENDESA-N 176.303 3.635 30 1 AHEF Cc1ccc([C@@H](C)CC#N)c(Cl)c1 1857577625 ZGVKAORKNFVPFW-VIFPVBQESA-N 193.677 3.666 30 1 AHEF CSCCCCCCCC#[N+][O-] 62241017 XGBYQRGNPLPFOE-UHFFFAOYSA-N 187.308 3.521 30 1 AHEF in-vitro CCCCC#CC=CCCCC 2356558940 RAWCIZOYSXHPJN-UHFFFAOYSA-N 164.292 3.926 30 1 AHEF C=C(CCCC)OCCCCC 85531097 CEBZXOFGKBCBHX-UHFFFAOYSA-N 170.296 3.897 30 1 AHEF biogenic,in-vitro CC(=O)C=C[C@H]1[C@H](C)CCCC1(C)C 2356378934 YJRODKCOICMRBO-PWSUYJOCSA-N 194.318 3.594 30 1 AHEF C=C1CCCC(C)(C)[C@@H]1C=CC(C)=O 2356494103 SFEOKXHPFMOVRM-GFCCVEGCSA-N 192.302 3.514 30 1 AHEF C/C=C/C#CC#C/C=C\C=C/CCCC 223671755 BXCQMFBOESMZEZ-LIUWFDPXSA-N 198.309 3.872 30 1 AHEF C=CCCC(C)=CCC[C@](C)(O)C=C 2356388542 JIFKIUVSUFVKTE-CYBMUJFWSA-N 194.318 3.616 30 1 AHEF C=C(C)[C@H]1CC[C@@H]2[C@H]3CC[C@H](C)[C@H]3[C@H]12 44306341 NEADJUFZWWJHJS-YHBOFVJASA-N 190.330 3.881 30 1 AHEF C=CCCC=CC=CC#CC#CC=CC 2356449939 CWAOGZPLZOJEGU-UHFFFAOYSA-N 196.293 3.648 30 1 AHEF C=C(C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](C)[C@H]3[C@@H]12 2356336798 NEADJUFZWWJHJS-QQKNPXLJSA-N 190.330 3.881 30 1 AHEF C=C(C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](C)[C@@H]3[C@H]12 2356336795 NEADJUFZWWJHJS-ARFNZGECSA-N 190.330 3.881 30 1 AHEF CC=CC(=O)C1=C[C@H](C)CCC1(C)C 2356507998 OCUCBUXJXISFDG-SNVBAGLBSA-N 192.302 3.514 30 1 AHEF C=CCOC(C)(C)C1=CC[C@@H](C)CC1 5853675 GZVCPWAZIZCHNK-LLVKDONJSA-N 194.318 3.714 30 1 AHEF CCCCCCCCC/C(C)=N/O 85976813 AXUKJPKWVKSTEY-VAWYXSNFSA-N 185.311 3.977 30 1 AHEF C=C1C=C2[C@@H](CC1)[C@@H](C)CC[C@H]2C 2356712133 QVPYOUQAAALYEW-TUAOUCFPSA-N 176.303 3.945 30 1 AHEF CCCCC=CCCCCCC=O 2356673340 HTUHYXDEKCWDCI-UHFFFAOYSA-N 182.307 3.882 30 1 AHEF C=C(C)C=C[C@H](CCC(C)=O)C(C)C 2356463136 PQDRXUSSKFWCFA-CYBMUJFWSA-N 194.318 3.760 30 1 AHEF C=C[C@@]1(C)CCC=C[C@@H]1C(=C)C 85798593 BGDQCKOAZKTOFV-NEPJUHHUSA-N 162.276 3.721 30 1 AHEF C=CCC/C=C/C=C/C#CC#C/C=C/C 238770239 CWAOGZPLZOJEGU-QAGYORLGSA-N 196.293 3.648 30 1 AHEF CC(=O)C=C[C@H]1[C@@H](C)CCCC1(C)C 2356378932 YJRODKCOICMRBO-JQWIXIFHSA-N 194.318 3.594 30 1 AHEF C=C[C@@]1(C)CCC=CC1=C(C)C 217705340 DDDUDPZNWNWAHI-LBPRGKRZSA-N 162.276 3.865 30 1 AHEF C=C1[C@@H]2C[C@H](C(C)(C)C2)C1(C)C 100191903 CJJCDFKNRQRNMW-NXEZZACHSA-N 164.292 3.635 30 1 AHEF in-vitro C=C[C@H]1C[C@H]1C=CCCCC 2356485145 UZAYYMIBUZEMAI-WDEREUQCSA-N 150.265 3.555 30 1 AHEF CCCCCCCCCc1ncco1 89455664 RPSWTXXQUBHTDG-UHFFFAOYSA-N 195.306 3.968 30 1 AHEF C/C=C/C(=O)C1=C[C@H](C)CCC1(C)C 238773897 OCUCBUXJXISFDG-BRAIEQGRSA-N 192.302 3.514 30 1 AHEF C=C1[C@H]2CCC3=CCC[C@@H](C)[C@@]3(C)[C@@H]12 86047481 DDBCGKCAUYNHJO-WBMYTEFPSA-N 188.314 3.945 30 1 AHEF biogenic,in-vitro CCCCCCCCC=CCCO 2356382458 BDGQTWOHKASHQU-UHFFFAOYSA-N 184.323 3.676 30 1 AHEF CCCCCCC=CCCCC=O 2356516136 MXYKXSMSECVABY-UHFFFAOYSA-N 182.307 3.882 30 1 AHEF C=C[C@@H]1CCC[C@@H]1C=CCC 2356697628 XNCKGMZMUHONFG-MNOVXSKESA-N 150.265 3.555 30 1 AHEF CC1=C(C[C@H]2O[C@H]2C)C(C)(C)CCC1 2356585478 RGMFHVSYUMRAIL-CMPLNLGQSA-N 194.318 3.690 30 1 AHEF CC(C)CC1=CC[C@@H](C(C)C)CC1=O 85947905 RRVUWHZNUXPZBP-LLVKDONJSA-N 194.318 3.594 30 1 AHEF endogenous,in-man C=CCC/C=C\C=C/C#CC#C/C=C/C 238762679 CWAOGZPLZOJEGU-YIDQYYQPSA-N 196.293 3.648 30 1 AHEF C=CCC/C=C\C=C\C#CC#C/C=C\C 238762690 CWAOGZPLZOJEGU-DUOIKPHNSA-N 196.293 3.648 30 1 AHEF CC(C)=CCCC=C1CC=CC(=O)C1 2356707039 GHCQMGVIUTVVME-UHFFFAOYSA-N 190.286 3.578 30 1 AHEF CC(=O)C=C[C@@H]1[C@H](C)CCCC1(C)C 2356378936 YJRODKCOICMRBO-ZYHUDNBSSA-N 194.318 3.594 30 1 AHEF CCCCCCCCC=COC 2356285802 OVQHJRCXRNGXRJ-UHFFFAOYSA-N 170.296 3.897 30 1 AHEF C=C1CCCC(C)(C)[C@H]1C=CC(C)=O 2356494104 SFEOKXHPFMOVRM-LBPRGKRZSA-N 192.302 3.514 30 1 AHEF C=C1CC[C@@H]2C[C@@H]2[C@@H]2[C@@H](C)CC[C@H]12 2356762210 HZZPLADQPWPNRK-CKIKVBCHSA-N 176.303 3.635 30 1 AHEF CC1CCC(C(C)(C)S)CC1 72187402 MEMRHINLFXUTEC-UHFFFAOYSA-N 172.337 3.521 30 1 AHEF CCCC[C@H](C)C=C(C)C(=O)CC 2356663752 UMWZFSQFPRJOKA-JTQLQIEISA-N 182.307 3.738 30 1 AHEF C#CC#CC/C=C\CCCCCC=C 85922272 AQBNCZCLJWJQFR-QBFSEMIESA-N 186.298 3.706 30 1 AHEF C=C(CCCC)CCC(=C)CC(=O)O 16052130 YOHXQMVSYCADHX-UHFFFAOYSA-N 196.290 3.544 30 1 AHEF in-vitro C=C[C@@H]1CC=C[C@@H]1CCCC 85878801 IVYGSBCZNNWNCE-MNOVXSKESA-N 150.265 3.555 30 1 AHEF CCCCCCCC/C=C/C(C)=O 49780816 RWPQRGZSYAYENX-ZHACJKMWSA-N 182.307 3.882 30 1 AHEF C=C[C@H]1CC=C[C@H]1CCCC 85878787 IVYGSBCZNNWNCE-WDEREUQCSA-N 150.265 3.555 30 1 AHEF C=C[C@@H]1C[C@@H]1/C=C/CCCC 137654434 UZAYYMIBUZEMAI-SFEFJYQLSA-N 150.265 3.555 30 1 AHEF C1#CCCCCCCCCC1 64624320 PJIYBBSKJDMKBC-UHFFFAOYSA-N 150.265 3.514 30 1 AHEF in-vitro CC(=O)C=CC=C(C)CCCC(C)C 2356330193 HBZBROBMQHJIBO-UHFFFAOYSA-N 194.318 3.904 30 1 AHEF C=C[C@@H]1C[C@@H]1C=CC=CCCC 2356797511 OAGPAHJDGNQOLO-NEPJUHHUSA-N 162.276 3.721 30 1 AHEF C=C(C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](C)[C@H]3[C@H]12 2356336797 NEADJUFZWWJHJS-QEHJDLSMSA-N 190.330 3.881 30 1 AHEF C=CCC/C(C)=C/CC[C@](C)(O)C=C 95620776 JIFKIUVSUFVKTE-RSKUSDAESA-N 194.318 3.616 30 1 AHEF endogenous,in-man CC(=O)C=C=C1[C@H](C)CCCC1(C)C 2356331479 JFNVNVBVTVTZIZ-LHIURRSHSA-N 192.302 3.503 30 1 AHEF C=C1[C@H]2CC=C3C=CC[C@@H](C)[C@@]3(C)[C@@H]12 95911259 SAIRXKYZNUJSKG-WBMYTEFPSA-N 186.298 3.721 30 1 AHEF biogenic,in-vitro C=C(C)[C@@H]1CC[C@@H]2[C@@H]3CC[C@H](C)[C@@H]3[C@@H]12 2356336796 NEADJUFZWWJHJS-GAURVVSWSA-N 190.330 3.881 30 1 AHEF CCCCCC/C=C1/C(=O)C=C[C@H]1C 201442252 ONOIGTHIWSJUJH-OYGDSYQHSA-N 192.302 3.658 30 1 AHEF C=C[C@H]1C[C@@H]1C=CCCCC 2356485144 UZAYYMIBUZEMAI-QWRGUYRKSA-N 150.265 3.555 30 1 AHEF CC1=C(C[C@@H]2O[C@H]2C)C(C)(C)CCC1 2356585479 RGMFHVSYUMRAIL-JQWIXIFHSA-N 194.318 3.690 30 1 AHEF C=C1[C@H]2C[C@@H](C(C)(C)C2)C1(C)C 100191893 CJJCDFKNRQRNMW-UWVGGRQHSA-N 164.292 3.635 30 1 AHEF in-vitro C=C[C@@H]1C[C@H]1/C=C/CCCC 2015396 UZAYYMIBUZEMAI-QSNNZYTBSA-N 150.265 3.555 30 1 AHEF C#CC#CCC=CCCCCCC=C 2356619979 AQBNCZCLJWJQFR-UHFFFAOYSA-N 186.298 3.706 30 1 AHEF C=C1C[C@H](C(=C)C)CC[C@H]1C 64633687 GDQMVMFTWPZPJD-MWLCHTKSSA-N 150.265 3.555 30 1 AHEF in-vitro CC(C)=CCC/C=C1/CC=CC(=O)C1 238744744 GHCQMGVIUTVVME-GHXNOFRVSA-N 190.286 3.578 30 1 AHEF C=C1C=C2[C@H](C)CC[C@H](C)[C@H]2CC1 2356712132 QVPYOUQAAALYEW-QJPTWQEYSA-N 176.303 3.945 30 1 AHEF C=C[C@@H]1C[C@H]1C=CCCCC 2356485142 UZAYYMIBUZEMAI-GHMZBOCLSA-N 150.265 3.555 30 1 AHEF CC(=O)C=C=C1[C@@H](C)CCCC1(C)C 2356331478 JFNVNVBVTVTZIZ-HTLJXXAVSA-N 192.302 3.503 30 1 AHEF CC1=C(C[C@@H]2O[C@@H]2C)C(C)(C)CCC1 2356585480 RGMFHVSYUMRAIL-PWSUYJOCSA-N 194.318 3.690 30 1 AHEF C=C[C@H]1C[C@@H]1/C=C/CCCC 111355611 UZAYYMIBUZEMAI-IJUHFESZSA-N 150.265 3.555 30 1 AHEF C=C[C@H]1C[C@H]1C=CC=CCCC 2356797512 OAGPAHJDGNQOLO-NWDGAFQWSA-N 162.276 3.721 30 1 AHEF CCCCCCC/C=C\c1c[nH]cn1 43226430 AWHAMAABIGBPOP-HJWRWDBZSA-N 192.306 3.783 30 1 AHEF C=C1CC[C@@H]2C[C@@H]2[C@@H]2[C@H](C)CC[C@@H]12 2356762212 HZZPLADQPWPNRK-NAWOPXAZSA-N 176.303 3.635 30 1 AHEF CCC=CCCCCCCCC=O 2356538790 QGUDMPDYXLMJNK-UHFFFAOYSA-N 182.307 3.882 30 1 AHEF CC(=O)C=C[C@@H]1[C@@H](C)CCCC1(C)C 2356378930 YJRODKCOICMRBO-CMPLNLGQSA-N 194.318 3.594 30 1 AHEF CC=CCC1=C(C)C(=O)CCC1(C)C 2356582937 CVDHBGKYPTUEAA-UHFFFAOYSA-N 192.302 3.658 30 1 AHEF C/C=C/C#CC#C/C=C/C=C\CCCC 238745544 BXCQMFBOESMZEZ-PFSSSPKASA-N 198.309 3.872 30 1 AHEF C=C(C)[C@H]1CC[C@@]2(C)CCCN=C2C1 95920938 IUOUFRPMLZKTGM-WCQYABFASA-N 191.318 3.604 30 1 AHEF in-vitro CCC#CC=CCCCCC 2356383274 HKGRHUQPBWLCLA-UHFFFAOYSA-N 150.265 3.536 30 1 AHEF C=CCCC(C)=CCC[C@@](C)(O)C=C 2356388543 JIFKIUVSUFVKTE-ZDUSSCGKSA-N 194.318 3.616 30 1 AHEF CC(C)CC1=CC[C@H](C(C)C)CC1=O 85947902 RRVUWHZNUXPZBP-NSHDSACASA-N 194.318 3.594 30 1 AHEF endogenous,in-man CCCCCC/C=C1/C(=O)C=C[C@@H]1C 201442290 ONOIGTHIWSJUJH-SERMCNLOSA-N 192.302 3.658 30 1 AHEF CCCCCCCc1nc(C)c(C)o1 95619769 SXSHCHONEDOQKB-UHFFFAOYSA-N 195.306 3.804 30 1 AHEF endogenous,in-man C=C[C@H]1CCC[C@@H]1C=CCC 2356697630 XNCKGMZMUHONFG-QWRGUYRKSA-N 150.265 3.555 30 1 AHEF CCCN=C(C)CCC(C)(C)C 2356707040 GJUXKDJFYNYBTJ-UHFFFAOYSA-N 169.312 3.684 30 1 AHEF C=C1[C@@H]2CC[C@H](C1(C)C)C2(C)C 206646743 TZNXGARVNMCICB-VHSXEESVSA-N 164.292 3.635 30 1 AHEF CC1=C(C[C@H]2O[C@@H]2C)C(C)(C)CCC1 238756688 RGMFHVSYUMRAIL-ZYHUDNBSSA-N 194.318 3.690 30 1 AHEF C/C=C/C#CC#C/C=C\C=C\CCCC 238730919 BXCQMFBOESMZEZ-CNSSSVDISA-N 198.309 3.872 30 1 AHEF C=C[C@H]1CC=C[C@@H]1CCCC 85878791 IVYGSBCZNNWNCE-QWRGUYRKSA-N 150.265 3.555 30 1 AHEF C=C1[C@@H]2C[C@@H](C(C)(C)C2)C1(C)C 85599040 CJJCDFKNRQRNMW-ZJUUUORDSA-N 164.292 3.635 30 1 AHEF in-vitro C=C1C=C2[C@H](C)CC[C@@H](C)[C@H]2CC1 2356712131 QVPYOUQAAALYEW-IJLUTSLNSA-N 176.303 3.945 30 1 AHEF C=CCC/C=C\C=C\C#CC#C/C=C/C 238762703 CWAOGZPLZOJEGU-AJGLCOAZSA-N 196.293 3.648 30 1 AHEF C=C1CC[C@@H]2C[C@@H]2[C@@H]2[C@@H](C)CC[C@@H]12 2356762211 HZZPLADQPWPNRK-FPYNETTCSA-N 176.303 3.635 30 1 AHEF Cc1ccc([C@H](C)CC#N)c(Cl)c1 1857577624 ZGVKAORKNFVPFW-SECBINFHSA-N 193.677 3.666 30 1 AHEF C/C=C\CC1=C(C)C(=O)CCC1(C)C 14587717 CVDHBGKYPTUEAA-WAYWQWQTSA-N 192.302 3.658 30 1 AHEF endogenous,in-man C=CCOC(C)(C)C1=CC[C@H](C)CC1 6437694 GZVCPWAZIZCHNK-NSHDSACASA-N 194.318 3.714 30 1 AHEF C#CC=CCCCCCCCC 2356557652 VQZGBGFNRFCWOH-UHFFFAOYSA-N 164.292 3.926 30 1 AHEF CCCC[C@@H](C)/C=C(\C)C(=O)CC 15119696 UMWZFSQFPRJOKA-OYVNLZQHSA-N 182.307 3.738 30 1 AHEF