smiles zinc_id inchikey mwt logp reactive purchasable tranche_name features CCC=CCC=CC=CC=O 2356534311 KEXCNWISTVJVBV-UHFFFAOYSA-N 150.221 2.654 50 1 AFGF CCCC=CC=CC=CC=O 2356584419 DJRSBBCVHHMMLH-UHFFFAOYSA-N 150.221 2.654 50 1 AFGF CC=C[S@@](=O)SCCCC 2356614568 ZCGVTIFFCRCYJF-JTQLQIEISA-N 178.322 2.717 50 1 AFGF CC=CSSC 2356528713 FUDUFCLRGSEHAJ-UHFFFAOYSA-N 120.242 2.531 50 1 AFGF CC=C[S@](=O)SCCCC 2356614569 ZCGVTIFFCRCYJF-SNVBAGLBSA-N 178.322 2.717 50 1 AFGF C=C(C)[C@@H]1CC[C@@H](C)[C@H](OO)C1 64633810 LCPSGOHUUMKVEZ-OPRDCNLKSA-N 170.252 2.857 50 1 AFGF in-vitro CCCCO[C@]1(C)CC(C)(C)OO1 95578216 SXUIIZDTFMNUSI-JTQLQIEISA-N 188.267 2.650 50 1 AFGF CC[C@@H]1C=CCSS1 13480729 QRXGPSRNGFYLIU-ZCFIWIBFSA-N 146.280 2.716 50 1 AFGF C/C=C\[S@@+](O)S/C=C/C 263637333 LZVBLYBKZZWNDK-TXZYQSTASA-N 163.287 2.793 50 1 AFGF C/C=C/S[S@@+](O)/C=C/C 100203248 LZVBLYBKZZWNDK-HBBLVLSZSA-N 163.287 2.793 50 1 AFGF in-vitro C=C[C@@H](C=C(C)C=O)C(=C)C 2356644958 ZAHSWUIALVFBCT-JTQLQIEISA-N 150.221 2.510 50 1 AFGF F[P+](F)(F)F 263614572 NHEJMCHRGUAKFT-UHFFFAOYSA-N 106.966 2.542 50 1 AFGF in-vitro COc1ccc(C=CN=C=S)cc1 2356603639 IDGIEHXHIVWSHF-UHFFFAOYSA-N 191.255 2.769 50 1 AFGF C=C(C)[C@@]1(OO)CC=C(C)CC1 86034180 SPVWHLXZJIRGLJ-SNVBAGLBSA-N 168.236 2.921 50 1 AFGF CCCCCCC#CC#C/C=C/C=O 102186439 UNXLTTXDLORHGO-VAWYXSNFSA-N 188.270 2.719 50 1 AFGF CC(C)C1CSSC1 103280452 XDYLLDOGPBBCFR-UHFFFAOYSA-N 148.296 2.654 50 1 AFGF CSSc1ccc(C)o1 71789446 ZPFOHKFDNAVNLR-UHFFFAOYSA-N 160.263 2.958 50 1 AFGF C=C(C)[C@@H]1CC[C@H](C)[C@H](OO)C1 64633813 LCPSGOHUUMKVEZ-IVZWLZJFSA-N 170.252 2.857 50 1 AFGF in-vitro C/C=C/[S@](=O)SCCCC 13380453 ZCGVTIFFCRCYJF-QBBOHKLWSA-N 178.322 2.717 50 1 AFGF COc1ccc(/C=C/N=C=S)cc1 34455226 IDGIEHXHIVWSHF-VOTSOKGWSA-N 191.255 2.769 50 1 AFGF CCN(CC)C(=S)SSC 3650098 KDSKYZOAVKDCNN-UHFFFAOYSA-N 195.378 2.624 50 1 AFGF O=[N+]([O-])c1cccc2c1SSC2 103280448 VWHUMHWBGVVUTK-UHFFFAOYSA-N 199.256 2.849 50 1 AFGF C=CCSSSC 1850544 JGMPRNFEEAJLAJ-UHFFFAOYSA-N 152.309 2.832 50 1 AFGF biogenic,in-man CCC[C@H]1C=C[C@@H](CCC)OO1 42784693 FUFMDLHWHGNSTP-AOOOYVTPSA-N 170.252 2.842 50 1 AFGF N#CSC/C(Cl)=C/Cl 1639296 JCTDRDLCLPFQSF-RJRFIUFISA-N 168.048 2.520 50 1 AFGF C/C=C/S[S@+](O)/C=C/C 100203244 LZVBLYBKZZWNDK-KWKPFYDESA-N 163.287 2.793 50 1 AFGF in-vitro C[C@H]1C=C[C@@H](c2ccccc2)OO1 42784649 XPBVFUUUMOUOJT-ONGXEEELSA-N 176.215 2.634 50 1 AFGF C[C@@H]1CCSSS1 33832799 MCDZFXUBXCHZCF-SCSAIBSYSA-N 152.309 2.808 50 1 AFGF biogenic,in-vitro N#CC(C#N)=CSc1ccccc1 1613334 PXGKLGPQMNOUFU-UHFFFAOYSA-N 186.239 2.710 50 1 AFGF C/C=C/S[S@](=O)CCCC 13380455 ZTYUMOYIYRIPBS-DFVUYQKZSA-N 178.322 2.717 50 1 AFGF CC(=CC=O)CC[C@H]1CC1(C)C 2356318177 XDJUSHOTGROPMD-JTQLQIEISA-N 166.264 2.958 50 1 AFGF CC=C(C=O)C=CC=C(C)C 2356575259 GNLLTRIMWRZWBF-UHFFFAOYSA-N 150.221 2.654 50 1 AFGF C=C(C)[C@@H]1CC[C@@H](C)[C@@H](OO)C1 64633807 LCPSGOHUUMKVEZ-BBBLOLIVSA-N 170.252 2.857 50 1 AFGF in-vitro CCSSSC 15204791 XEKUTWIJPKGAQT-UHFFFAOYSA-N 140.298 2.666 50 1 AFGF biogenic,in-man C=C[C@H](C=C(C)C=O)C(=C)C 2356644959 ZAHSWUIALVFBCT-SNVBAGLBSA-N 150.221 2.510 50 1 AFGF CCCCCCOOC(C)(C)OC 38158514 FUNNMSAOAKGHJI-UHFFFAOYSA-N 190.283 2.897 50 1 AFGF CC=CS[S@+](O)C=CC 2356695563 LZVBLYBKZZWNDK-VIFPVBQESA-N 163.287 2.793 50 1 AFGF C/C=C\SSCC 33951645 VKBZUZWFXVJIFI-HYXAFXHYSA-N 134.269 2.921 50 1 AFGF biogenic,in-vitro Cc1cnc(Cl)c(/C=C\C#N)c1 45254290 LIQFQRHVIXCLAN-IHWYPQMZSA-N 178.622 2.580 50 1 AFGF CCC(=O)c1ccc(CCl)o1 95921484 GIMIGFDNWDXEIT-UHFFFAOYSA-N 172.611 2.611 50 1 AFGF C=CSSCC 15204801 RGLOFSOIVYOLPM-UHFFFAOYSA-N 120.242 2.531 50 1 AFGF endogenous,in-man Cc1cnc(Cl)c(/C=C/C#N)c1 45284567 LIQFQRHVIXCLAN-NSCUHMNNSA-N 178.622 2.580 50 1 AFGF CC=CS[S@@+](O)C=CC 2356695562 LZVBLYBKZZWNDK-SECBINFHSA-N 163.287 2.793 50 1 AFGF CC(C)=CC=CC(C)=CC=O 2356674770 UDYGWSPUYSRWRN-UHFFFAOYSA-N 150.221 2.654 50 1 AFGF CC=CS[S@@](=O)CCCC 2356501426 ZTYUMOYIYRIPBS-SNVBAGLBSA-N 178.322 2.717 50 1 AFGF CCCCCCCCOO 64622600 BESWQAXCVAOXFV-UHFFFAOYSA-N 146.230 2.837 50 1 AFGF in-vitro C/C=C/C=C\C=C\C=C\C=C\C=O 231932488 NLPJEWTYXLOFLM-NFHGXSGVSA-N 174.243 2.986 50 1 AFGF CCCCO[C@@]1(C)CC(C)(C)OO1 95578217 SXUIIZDTFMNUSI-SNVBAGLBSA-N 188.267 2.650 50 1 AFGF CSSSSC 5734567 NPNIZCVKXVRCHF-UHFFFAOYSA-N 158.338 2.924 50 1 AFGF biogenic,in-man C=C(C)[C@H]1CC=C(C)[C@H](OO)C1 86034217 VAVIEVIKILAXDG-VHSXEESVSA-N 168.236 2.777 50 1 AFGF in-vitro CCCCCSS 14649285 DPLYGYOSWLFGGY-UHFFFAOYSA-N 136.285 2.755 50 1 AFGF endogenous,in-man CC(C=O)=CCCC(C)C 2356508523 YXVDCUSVRUNXEM-UHFFFAOYSA-N 140.226 2.568 50 1 AFGF CC1(C)CCC[C@@](C)(CN=C=O)C1 34538034 TZBAIMGBDFXZMO-LLVKDONJSA-N 181.279 2.929 50 1 AFGF in-vitro CCSSCSC 15204796 LGRRPFGGSKUKDE-UHFFFAOYSA-N 154.325 2.708 50 1 AFGF endogenous,in-man C=C(C)[C@H]1CC=C(C)[C@@H](OO)C1 86034207 VAVIEVIKILAXDG-UWVGGRQHSA-N 168.236 2.777 50 1 AFGF in-vitro Cc1ccc(C(C)(C)OO)cc1 86051960 YCCHNFGPIFYNTF-UHFFFAOYSA-N 166.220 2.720 50 1 AFGF C=C(C)[C@H]1CCC(=C)[C@@H](OO)C1 44281759 CSOZFPOODGAASP-UWVGGRQHSA-N 168.236 2.777 50 1 AFGF biogenic,in-vitro C1=C[C@@H](C2CCC2)OO[C@H]1C1CCC1 42784605 QLEUKSFFHQPZAA-TXEJJXNPSA-N 194.274 2.842 50 1 AFGF CC1(C)CCC[C@](C)(CN=C=O)C1 34538035 TZBAIMGBDFXZMO-NSHDSACASA-N 181.279 2.929 50 1 AFGF in-vitro C/C=C/SSCC 33951646 VKBZUZWFXVJIFI-HWKANZROSA-N 134.269 2.921 50 1 AFGF biogenic,in-vitro C1=C[C@@H](CC2CCCCC2)OOC1 38158593 LNLOAPSDHMSSHX-NSHDSACASA-N 182.263 2.843 50 1 AFGF C=C(C)[C@H]1CCC(=C)[C@H](OO)C1 44305637 CSOZFPOODGAASP-VHSXEESVSA-N 168.236 2.777 50 1 AFGF biogenic,in-vitro [C-]#[N+]C1=CCC[C@@H](OCC2CC2)C1 261134918 LWJOFZANNXVGES-LLVKDONJSA-N 177.247 2.769 50 1 AFGF N#CC1=CCc2ccccc2C=C1 169352509 ANCMIMQSRFCTAE-UHFFFAOYSA-N 167.211 2.706 50 1 AFGF CCCCCC=C(C)C=O 2356360539 IHZRGRBFNMNNFV-UHFFFAOYSA-N 140.226 2.712 50 1 AFGF C=C(C)[C@@H]1CC[C@H](C)[C@@H](OO)C1 64633809 LCPSGOHUUMKVEZ-AEJSXWLSSA-N 170.252 2.857 50 1 AFGF in-vitro C1SCSSCS1 14765195 LCABDMYFXTZXMI-UHFFFAOYSA-N 170.349 2.720 50 1 AFGF endogenous,in-man CC(C)C12CCC(C)(CC1)OO2 43504474 VKCPPMKRNVBDOD-UHFFFAOYSA-N 170.252 2.676 50 1 AFGF C=CCCCCCC=CC=O 2356497724 XKDPZNLHTMQIOY-UHFFFAOYSA-N 152.237 2.878 50 1 AFGF CC=CS[S@](=O)CCCC 2356501425 ZTYUMOYIYRIPBS-JTQLQIEISA-N 178.322 2.717 50 1 AFGF CC(C)[C@]12C=C[C@](C)(CC1)COOC2 1772619877 KWYGWLDDFUUHPJ-VXGBXAGGSA-N 196.290 2.947 50 1 AFGF C/C=C\S[S@+](O)/C=C/C 263637334 LZVBLYBKZZWNDK-XVTFJEJCSA-N 163.287 2.793 50 1 AFGF CC[C@@H](C)SSC 32155374 QTWVOHZEDPQFTP-RXMQYKEDSA-N 136.285 2.796 50 1 AFGF CC(=CC=O)CC[C@@H]1CC1(C)C 2356318178 XDJUSHOTGROPMD-SNVBAGLBSA-N 166.264 2.958 50 1 AFGF N#CSC/C(Cl)=C\Cl 5941607 JCTDRDLCLPFQSF-DAFODLJHSA-N 168.048 2.520 50 1 AFGF CCCCCCC1=CCOOC1 43562058 HMYMLZCYKVVVDU-UHFFFAOYSA-N 170.252 2.845 50 1 AFGF C/C=C\S[S@+](O)/C=C\C 263637332 LZVBLYBKZZWNDK-HCHUEOSZSA-N 163.287 2.793 50 1 AFGF c1ccc(C2CSSC2)nc1 103278834 NBJLSGLQFKMKHI-UHFFFAOYSA-N 183.301 2.560 50 1 AFGF N#CC1=Cc2ccccc2CC=C1 169352510 VAXWCLRHQZAPID-UHFFFAOYSA-N 167.211 2.706 50 1 AFGF C/C=C\S[S@](=O)CCCC 34618391 ZTYUMOYIYRIPBS-AYYIZTPMSA-N 178.322 2.717 50 1 AFGF CC=CSSCC 2356776560 VKBZUZWFXVJIFI-UHFFFAOYSA-N 134.269 2.921 50 1 AFGF COc1ccc(/C=C\N=C=S)cc1 38350633 IDGIEHXHIVWSHF-SREVYHEPSA-N 191.255 2.769 50 1 AFGF