smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C1=C\CC/C=C/CC/C=C/CC/1	49952230	ZOLLIQAKMYWTBR-RYMQXAEESA-N	162.276	4.009	0	50	AIAA	
Cc1ccccc1[C@H]1CCC[C@@H](C)C1	169795558	ASPYYUBQUOSLFL-YPMHNXCESA-N	188.314	4.289	0	50	AIAA	in-vitro
C1=CCC2=C(C1)CC1=C(CC=CC1)C2	2140838	LNRAWXJRDXDHJN-UHFFFAOYSA-N	184.282	4.073	0	50	AIAA	
CCCCc1ccc2ccccc2c1	2039866	UKAMWVYNAVUZEA-UHFFFAOYSA-N	184.282	4.182	0	50	AIAA	in-vitro
CCCCCC[C@@H](C)CC	2167292	PLZDDPSCZHRBOY-JTQLQIEISA-N	142.286	4.003	0	50	AIAA	biogenic,in-vitro
CC(C)(C)c1ccc(C(C)(C)C)cc1	968669	OOWNNCMFKFBNOF-UHFFFAOYSA-N	190.330	4.282	0	50	AIAA	
C1=CCCCCCCCCCC1	254758271	HYPABJGVBDSCIT-UHFFFAOYSA-N	166.308	4.457	0	50	AIAA	biogenic,in-vitro
Cc1ccc([C@@H]2CCCC[C@H]2C)cc1	169795555	URWQZPKGDTZIOP-TZMCWYRMSA-N	188.314	4.289	0	50	AIAA	in-vitro
CC(C)c1ccc(C(C)C)c(F)c1	111351024	NTUDGJSTIQYBPG-UHFFFAOYSA-N	180.266	4.073	0	50	AIAA	
Cc1ccc([C@H]2CCCC[C@H]2C)cc1	169795556	URWQZPKGDTZIOP-OCCSQVGLSA-N	188.314	4.289	0	50	AIAA	in-vitro
Cc1ccc(C2=CC[C@H](C)CC2)cc1	139919193	FCRVREKFAUELTA-LBPRGKRZSA-N	186.298	4.198	0	50	AIAA	
Fc1c(Cl)cccc1C1CCCC1	669380785	POBUIPHFGVRUIS-UHFFFAOYSA-N	198.668	4.137	0	50	AIAA	
CC1=C(C)[C@@]23C=CC=C[C@]12CCCC3	101002511	OPJMKRBMKAVOLM-KBPBESRZSA-N	186.298	4.009	0	50	AIAA	
CC(C)(C)C1=C[C@H](C(C)(C)C)C=C1	57988318	RADVPPBTEASJRZ-SNVBAGLBSA-N	178.319	4.191	0	50	AIAA	
Cc1ccc(-c2cc(C)cc(C)c2)cc1	115109873	CIDIUXZDRLFMRO-UHFFFAOYSA-N	196.293	4.279	0	50	AIAA	
c1cc2c(s1)sc1ccsc12	19735549	HKNRNTYTYUWGLN-UHFFFAOYSA-N	196.321	4.178	0	50	AIAA	
CCCCC(C)(CC)CC	2564086	HSOMNBKXPGCNBH-UHFFFAOYSA-N	142.286	4.003	0	50	AIAA	in-vitro
CC1=C(C)[C@]23C=CC=C[C@]12CCCC3	71785749	OPJMKRBMKAVOLM-OKILXGFUSA-N	186.298	4.009	0	50	AIAA	
CC(C)=CC(C)(C)CC(C)(C)C	71782840	DRHABPMHZRIRAH-UHFFFAOYSA-N	168.324	4.415	0	50	AIAA	
CC1=C(C)[C@]23CC=CC[C@@]12CCCC3	101047364	OSJYCQVIOKSNCL-ZIAGYGMSSA-N	188.314	4.233	0	50	AIAA	
c1ccc2c(c1)sc1ccccc12	1482032	IYYZUPMFVPLQIF-UHFFFAOYSA-N	184.263	4.055	0	50	AIAA	in-man
Clc1cccc2cccc(Cl)c12	2038950	ADRYPAGQXFMVFP-UHFFFAOYSA-N	197.064	4.147	0	50	AIAA	
C1CCCCCCCCCC1	71787049	KYTNZWVKKKJXFS-UHFFFAOYSA-N	154.297	4.291	0	50	AIAA	
C=Cc1ccc(Oc2ccccc2)cc1	1605993	UULPGUKSBAXNJN-UHFFFAOYSA-N	196.249	4.122	0	50	AIAA	in-vitro
CCCCCCO[C@@H](C)CCCC	201195662	OCEJORLHBDCNQE-LBPRGKRZSA-N	186.339	4.162	0	50	AIAA	
Cc1cc(C)c(-c2ccccc2)s1	39075050	RLISGGFOYMIIRQ-UHFFFAOYSA-N	188.295	4.032	0	50	AIAA	in-vitro
Cc1ccc([C@@H]2CCCC[C@@H]2C)cc1	169795553	URWQZPKGDTZIOP-GXTWGEPZSA-N	188.314	4.289	0	50	AIAA	in-vitro
CC1(C)CCC(C)(C)c2ccccc21	1758677	CCQKWSZYTOCEIB-UHFFFAOYSA-N	188.314	4.036	0	50	AIAA	
C1=C[C@H](c2ccccc2)CCCCC1	3075456	YEUZDWLVCVNEAO-ZDUSSCGKSA-N	186.298	4.291	0	50	AIAA	
CC(C)[C@H]1CCC[C@H](C(C)C)C1	2162307	WDTCMYUFBNCSKK-RYUDHWBXSA-N	168.324	4.105	0	50	AIAA	
CCCCc1cccc2ccccc12	2039383	URGSMJLDEFDWNX-UHFFFAOYSA-N	184.282	4.182	0	50	AIAA	
Cc1ccccc1[C@@H]1CCC[C@H](C)C1	169795559	ASPYYUBQUOSLFL-WCQYABFASA-N	188.314	4.289	0	50	AIAA	in-vitro
Cc1ccc(-c2ccc(C)c(C)c2)cc1	78413655	BMLWGFRPPLURHG-UHFFFAOYSA-N	196.293	4.279	0	50	AIAA	in-vitro
Cc1cccc([C@H]2CCCC[C@@H]2C)c1	169795550	IZTPJXYXCVTOOB-JSGCOSHPSA-N	188.314	4.289	0	50	AIAA	in-vitro
Cc1cccc(Nc2cccc(C)c2)c1	2522777	CWVPIIWMONJVGG-UHFFFAOYSA-N	197.281	4.047	0	50	AIAA	in-vitro
Cc1cc(C(C)C)cc(C(C)C)c1	1574341	SOALUUXENHDLMW-UHFFFAOYSA-N	176.303	4.242	0	50	AIAA	in-vitro
Cc1ccccc1/C=C/c1ccccc1	66377805	PEBXLTUWFWEWGV-VAWYXSNFSA-N	194.277	4.165	0	50	AIAA	in-vitro
C1CC[C@@H]2[C@@H](C1)C[C@H]1CCCC[C@H]12	113320641	OLWAZOBRCQWWDB-YVECIDJPSA-N	178.319	4.003	0	50	AIAA	
CCCCCc1ccc(C)cc1C	71773693	NNNIOBDFRKPUDG-UHFFFAOYSA-N	176.303	4.036	0	50	AIAA	
CCCCCC[C@H](C)CC	2167294	PLZDDPSCZHRBOY-SNVBAGLBSA-N	142.286	4.003	0	50	AIAA	
Cc1ccccc1[C@H]1CCC[C@H](C)C1	169795560	ASPYYUBQUOSLFL-AAEUAGOBSA-N	188.314	4.289	0	50	AIAA	in-vitro
Clc1ccc2cc(Cl)ccc2c1	406200	YCFUHBHONRJFHI-UHFFFAOYSA-N	197.064	4.147	0	50	AIAA	in-vitro
Clc1ccccc1C1=CCCCC1	71766911	ODDPNHYXHXWWBK-UHFFFAOYSA-N	192.689	4.297	0	50	AIAA	
CC1CCC(=Cc2ccccc2)CC1	2173660	LOZWRGASZYZXID-UHFFFAOYSA-N	186.298	4.280	0	50	AIAA	
Cc1cc(C(C)(C)C)c(C)c(C)c1C	2173663	FIXROPFPOORMGR-UHFFFAOYSA-N	190.330	4.218	0	50	AIAA	
CC1=C(C)C([Si](C)(C)C)C(C)=C1C	169748300	VEUUNIUMKJTBJB-UHFFFAOYSA-N	194.394	4.381	0	50	AIAA	
CCCCCCc1ccc(Cl)cc1	114638305	SLCSKSWWYJUVCH-UHFFFAOYSA-N	196.721	4.463	0	50	AIAA	
C1=CC[C@H](/C=C\[C@H]2CC=CCC2)CC1	49952250	JLAKTYIHPZLLKX-HFOMYUCASA-N	188.314	4.255	0	50	AIAA	
CCCCc1cccc(CCCC)c1	3107433	BLZIWBDUMUJHOE-UHFFFAOYSA-N	190.330	4.372	0	50	AIAA	
CC1=CC[C@@H](C[Si](C)(C)C)CC1	169827954	HLLSYHMCLAUFBT-LLVKDONJSA-N	182.383	4.071	0	50	AIAA	
C/C(=C\c1ccccc1)c1ccccc1	8383851	OVZXISBUYCEVEV-OUKQBFOZSA-N	194.277	4.247	0	50	AIAA	
CCCC1=C(C)[C@@H](C)C(C)=C1C	115207371	ICLCEVZDOKYXJZ-QMMMGPOBSA-N	164.292	4.089	0	50	AIAA	
C[Si](C)(C)[C@@H]1C=CCCCCC1	169827636	JUOAROICBKMAOT-LLVKDONJSA-N	182.383	4.215	0	50	AIAA	
CCCCCCOCCCCCC	1699898	BPIUIOXAFBGMNB-UHFFFAOYSA-N	186.339	4.164	0	50	AIAA	
CC(C)C1CCC(C(C)C)CC1	2162310	GMUJGUXGVJZHSK-UHFFFAOYSA-N	168.324	4.105	0	50	AIAA	
CCCC(CCC)c1ccc(O)cc1	39222891	RXSSFYKTUVCUKA-UHFFFAOYSA-N	192.302	4.076	0	50	AIAA	in-vitro
CC(C)[C@H]1CCC[C@@H](C(C)C)C1	49952240	WDTCMYUFBNCSKK-TXEJJXNPSA-N	168.324	4.105	0	50	AIAA	
CCc1ccc2oc3ccccc3c2c1	4798732	DJTHVLRZQJQQLK-UHFFFAOYSA-N	196.249	4.148	0	50	AIAA	
CC1=CC[C@H](C[Si](C)(C)C)CC1	169827953	HLLSYHMCLAUFBT-NSHDSACASA-N	182.383	4.071	0	50	AIAA	
C1=CC[C@@H](/C=C\[C@H]2CC=CCC2)CC1	49952249	JLAKTYIHPZLLKX-WTIIGOJPSA-N	188.314	4.255	0	50	AIAA	
CCC/C=C/c1ccnc2ccccc12	2173547	SNCMWBIHQGXVLQ-QPJJXVBHSA-N	197.281	4.048	0	50	AIAA	
CCCCC(C)CCCC	2564096	TYSIILFJZXHVPU-UHFFFAOYSA-N	142.286	4.003	0	50	AIAA	
CC1=CC=CC=C2CCCCC2=C1C	71785752	ONXVDSSEEFVKJP-UHFFFAOYSA-N	186.298	4.319	0	50	AIAA	
CC(C)=CCC[C@]1(C)CCC[C@@H](C)O1	3140989	JQQXMRHBBACIBH-CHWSQXEVSA-N	196.334	4.081	0	50	AIAA	
Clc1ccc(-c2ccccc2)cc1	968249	FPWNLURCHDRMHC-UHFFFAOYSA-N	188.657	4.007	0	50	AIAA	in-vitro
C1=C(c2ccccc2)CCCCC1	1715802	JHHXUKFFAQKYGW-UHFFFAOYSA-N	172.271	4.034	0	50	AIAA	in-vitro
CC(C)=C1CCCCCCC1	2600051	YJAGWWNYVGDQAH-UHFFFAOYSA-N	152.281	4.067	0	50	AIAA	
CCCC1C(C)=C(C)C(C)=C1C	2516995	SQGUQDKNIMNMLY-UHFFFAOYSA-N	164.292	4.089	0	50	AIAA	
c1ccc2c(c1)[pH]c1ccccc12	113014062	IGDNJMOBPOHHRN-UHFFFAOYSA-N	184.178	4.024	0	50	AIAA	
C/C=C(\C)C12CC3CC(CC(C3)C1)C2	201822122	IMBSDVZAEABCOK-XCVCLJGOSA-N	190.330	4.169	0	50	AIAA	
c1ccc(-c2cc3ccccc3o2)cc1	3123019	HXMZLDUBSSPQIB-UHFFFAOYSA-N	194.233	4.100	0	50	AIAA	in-vitro
CC(C)(c1ccccc1)c1ccccc1	2019583	MILSYCKGLDDVLM-UHFFFAOYSA-N	196.293	4.013	0	50	AIAA	
CCCCCc1ccc(Cl)cc1	2571854	GPRIKJSAAYMDPC-UHFFFAOYSA-N	182.694	4.073	0	50	AIAA	in-vitro
CCCCCCN(C)CCCCCC	4977314	POMGZMHIXYRARC-UHFFFAOYSA-N	199.382	4.079	0	50	AIAA	
Cc1cccc2c1sc1ccccc12	2010941	NICUQYHIOMMFGV-UHFFFAOYSA-N	198.290	4.363	0	50	AIAA	endogenous,in-man
Cc1ccc(/C=C/c2ccccc2)cc1	1659997	MDRVHDXASYPUCB-VAWYXSNFSA-N	194.277	4.165	0	50	AIAA	in-vitro
CCc1ccccc1C1CCCCC1	75841574	GEPBEZWRRNVONZ-UHFFFAOYSA-N	188.314	4.297	0	50	AIAA	in-vitro
Cc1ccc(Nc2ccc(C)cc2)cc1	1845945	RHPVVNRNAHRJOQ-UHFFFAOYSA-N	197.281	4.047	0	50	AIAA	
CC(=O)CCC[C@H](C)CCCC(C)C	2042359	RBGLEUBCAJNCTR-GFCCVEGCSA-N	198.350	4.208	0	50	AIAA	biogenic
CC(=O)CC/C=C(\C)CCC=C(C)C	1599359	HNZUNIKWNYHEJJ-FMIVXFBMSA-N	194.318	4.048	0	50	AIAA	in-vitro,metabolite
C1=CCCC=CCCC=CCC1	1698518	ZOLLIQAKMYWTBR-UHFFFAOYSA-N	162.276	4.009	0	50	AIAA	
C1=CC23CCCCC2(C=C1)CCCC3	71786545	XJUFPDRPLVNFSL-UHFFFAOYSA-N	188.314	4.233	0	50	AIAA	
CCCC1=C(C)[C@H](C)C(C)=C1C	115207373	ICLCEVZDOKYXJZ-MRVPVSSYSA-N	164.292	4.089	0	50	AIAA	
c1cc2cc3sccc3cc2s1	38251613	URMVZUQDPPDABD-UHFFFAOYSA-N	190.292	4.116	0	50	AIAA	
CC1(C)CCC=C(c2cccs2)C1	725245428	GQTRUOALIBVODU-UHFFFAOYSA-N	192.327	4.342	0	50	AIAA	
CC(C)C1=CC[C@H](C(C)C)CC1	71775456	RHQPCQOQHUIPPK-LBPRGKRZSA-N	166.308	4.025	0	50	AIAA	
Clc1ccc(C2CCCCC2)cc1	1672038	WADPSZROEUFUKG-UHFFFAOYSA-N	194.705	4.388	0	50	AIAA	
Cc1cc(C)c(CC(C)(C)C)cc1C	2172050	OQQKZMVCVVOBPG-UHFFFAOYSA-N	190.330	4.200	0	50	AIAA	
CCCCCCC(C)(C)C	2564110	GPBUTTSWJNPYJL-UHFFFAOYSA-N	142.286	4.003	0	50	AIAA	
C/C(=C/c1ccccc1)c1ccccc1	1000252	OVZXISBUYCEVEV-SEYXRHQNSA-N	194.277	4.247	0	50	AIAA	
CCC[C@H](C)SCc1ccccc1	95147715	LFYSNTFDOYCFHT-NSHDSACASA-N	194.343	4.108	0	50	AIAA	
Cc1cccc([C@@H]2CCCC[C@H]2C)c1	169795551	IZTPJXYXCVTOOB-TZMCWYRMSA-N	188.314	4.289	0	50	AIAA	in-vitro
c1ccc(C2CCCCCC2)cc1	1678364	ZQFWLIVWPCXOQT-UHFFFAOYSA-N	174.287	4.124	0	50	AIAA	
CCCCCCOCC(CC)CC	139226353	KTDCFQZZZCBAPZ-UHFFFAOYSA-N	186.339	4.020	0	50	AIAA	
CC(C)[C]1[CH][C](C(C)C)[C](C(C)C)[CH]1	103686194	PZSQAGXLXJEHAQ-UHFFFAOYSA-N	191.338	4.100	0	50	AIAA	
Cc1ccc(Oc2ccc(C)cc2)cc1	1044396	YWYHGNUFMPSTTR-UHFFFAOYSA-N	198.265	4.096	0	50	AIAA	
Clc1cccc(-c2ccccc2)c1	2038946	NMWSKOLWZZWHPL-UHFFFAOYSA-N	188.657	4.007	0	50	AIAA	in-vitro
CC(C)=CCC[C@]1(C)CCC[C@H](C)O1	3140988	JQQXMRHBBACIBH-QWHCGFSZSA-N	196.334	4.081	0	50	AIAA	
Cc1ccc(SCCC(C)C)cc1	2173399	SCWPKLOLCMTYRH-UHFFFAOYSA-N	194.343	4.133	0	50	AIAA	
C1=C[C@@H](c2ccccc2)CCCCC1	3075455	YEUZDWLVCVNEAO-CYBMUJFWSA-N	186.298	4.291	0	50	AIAA	
C1CC[C@@H]2[C@H](C1)C[C@H]1CCCC[C@H]12	253495711	OLWAZOBRCQWWDB-FDYHWXHSSA-N	178.319	4.003	0	50	AIAA	
CCCCCSCc1ccccc1	39199710	WFEIHZQDQQGNBR-UHFFFAOYSA-N	194.343	4.110	0	50	AIAA	
Cc1ccccc1C1CCC(C)CC1	169795561	IUYSTPQEQVGCCY-UHFFFAOYSA-N	188.314	4.289	0	50	AIAA	in-vitro
C/C=C(/CC)C1([Si](C)(C)C)CC1	169829299	GVZOSNBLVAIMMA-POHAHGRESA-N	182.383	4.215	0	50	AIAA	
CC1=C(C)[C@@]23CC=CC[C@]12CCCC3	101047368	OSJYCQVIOKSNCL-KBPBESRZSA-N	188.314	4.233	0	50	AIAA	
CCCCCSCCCCC	2040263	JOZDADPMWLVEJK-UHFFFAOYSA-N	174.353	4.100	0	50	AIAA	in-vitro
Clc1ccccc1-c1ccccc1	1694409	LAXBNTIAOJWAOP-UHFFFAOYSA-N	188.657	4.007	0	50	AIAA	in-vitro
C[Si](C)(C)C1(C=C2CCCC2)CC1	169828817	PSRQEPZOIDZOLC-UHFFFAOYSA-N	194.394	4.359	0	50	AIAA	
Cc1ccccc1[C@@H]1CCC[C@@H](C)C1	169795557	ASPYYUBQUOSLFL-DGCLKSJQSA-N	188.314	4.289	0	50	AIAA	in-vitro
CC12CC3CC(C)(C1)CC(C)(C3)C2	63767559	WCACLGXPFTYVEL-UHFFFAOYSA-N	178.319	4.003	0	50	AIAA	in-vitro
CC(C)(C)Nc1cccc2ccccc12	39250318	LHDBOQILYZPBCJ-UHFFFAOYSA-N	199.297	4.050	0	50	AIAA	
CCCCc1ccc(CCCC)cc1	2572827	VGQOZYOOFXEGDA-UHFFFAOYSA-N	190.330	4.372	0	50	AIAA	in-vitro
CCCCCC1CCCCC1	2162325	HLTMUYBTNSVOFY-UHFFFAOYSA-N	154.297	4.147	0	50	AIAA	
C1=CC[C@H](/C=C/[C@H]2CC=CCC2)CC1	49942695	JLAKTYIHPZLLKX-GHYUOPHCSA-N	188.314	4.255	0	50	AIAA	
C[Si](C)(C)C/C=C/c1ccccc1	169827504	QSOKYXQHVHZSER-JXMROGBWSA-N	190.362	4.038	0	50	AIAA	
CC(C)[C@@H]1CCC[C@@H](C(C)C)C1	2162305	WDTCMYUFBNCSKK-VXGBXAGGSA-N	168.324	4.105	0	50	AIAA	
Cc1ccc([C@H]2CCCC[C@@H]2C)cc1	169795554	URWQZPKGDTZIOP-JSGCOSHPSA-N	188.314	4.289	0	50	AIAA	in-vitro
CC(=O)CCC[C@@H](C)CCCC(C)C	1706898	RBGLEUBCAJNCTR-LBPRGKRZSA-N	198.350	4.208	0	50	AIAA	biogenic
CC(C)(C)C1=C[C@@H](C(C)(C)C)C=C1	2568341	RADVPPBTEASJRZ-JTQLQIEISA-N	178.319	4.191	0	50	AIAA	
Cc1ccc(C2CCC(C)CC2)cc1	90629156	FDEYNQHYWGZWRS-UHFFFAOYSA-N	188.314	4.289	0	50	AIAA	in-vitro
CC(C)P(C(C)C)C(C)(C)C	71771890	OLSMQSZDUXXYAY-UHFFFAOYSA-N	174.268	4.084	0	50	AIAA	
CC(C)Cc1cccc(CC(C)C)c1	3107396	IKPHNQYHRPTJMZ-UHFFFAOYSA-N	190.330	4.084	0	50	AIAA	
CC(C)[Si](S)(C(C)C)C(C)C	170153681	CPKHFNMJTBLKLK-UHFFFAOYSA-N	190.428	4.092	0	50	AIAA	
CC(C)P(C(C)C)[C@@H]1C=CCC1	238791335	QUOOZNNAYOXRIQ-LLVKDONJSA-N	184.263	4.004	0	50	AIAA	
CC[C@H](C)c1cccc2ccccc12	2037042	NDLQGVXBUFZFIX-NSHDSACASA-N	184.282	4.353	0	50	AIAA	
CCC[C@@H](C)SCc1ccccc1	95147714	LFYSNTFDOYCFHT-LLVKDONJSA-N	194.343	4.108	0	50	AIAA	
CC/C=C(/CCC)[Si](C)(C)C	169827587	YSHLGAQQKDGRNE-NTMALXAHSA-N	170.372	4.000	0	50	AIAA	
Cc1ccsc1-c1sccc1C	2509829	JZAXSONNGUOWCS-UHFFFAOYSA-N	194.324	4.093	0	50	AIAA	
Fc1cc(Cl)ccc1C1CCCC1	113825001	FRMVELAEAQTSCT-UHFFFAOYSA-N	198.668	4.137	0	50	AIAA	
CCCCCCO[C@H](C)CCCC	201195697	OCEJORLHBDCNQE-GFCCVEGCSA-N	186.339	4.162	0	50	AIAA	
CCc1cccc(C2CCCCC2)c1	196345163	GAHPZHSJXHZZMG-UHFFFAOYSA-N	188.314	4.297	0	50	AIAA	
Cc1cccc(-c2cc(C)cc(C)c2)c1	136334017	ZIEUMKPRAKFGLJ-UHFFFAOYSA-N	196.293	4.279	0	50	AIAA	in-vitro
CC1=C(C)[C@]23CC=CC[C@]12CCCC3	71785756	OSJYCQVIOKSNCL-OKILXGFUSA-N	188.314	4.233	0	50	AIAA	
Cc1cp(-c2ccccc2)cc1C	135936193	ACKPJROCIAWGID-UHFFFAOYSA-N	188.210	4.279	0	50	AIAA	
c1ccc(SC2CCCCC2)cc1	32135224	LWSWHXZQBIFYLZ-UHFFFAOYSA-N	192.327	4.111	0	50	AIAA	
CCc1ccc(C2CCCCC2)cc1	75841576	NXDYRIDLOUSORJ-UHFFFAOYSA-N	188.314	4.297	0	50	AIAA	in-vitro
CC(C)=CCC[C@@]1(C)CCC[C@H](C)O1	5358357	JQQXMRHBBACIBH-STQMWFEESA-N	196.334	4.081	0	50	AIAA	
CC1=C(C)[C@]23C=CC=C[C@@]12CCCC3	101002507	OPJMKRBMKAVOLM-ZIAGYGMSSA-N	186.298	4.009	0	50	AIAA	
C1=CC[C@@H](/C=C/[C@H]2CC=CCC2)CC1	49942694	JLAKTYIHPZLLKX-FJWSKDNQSA-N	188.314	4.255	0	50	AIAA	
C[Si](C)(C)C1(C2=CCCCC2)CC1	169829268	YCAWDHISWXKJIE-UHFFFAOYSA-N	194.394	4.359	0	50	AIAA	
C[Si](C)(C)[C@H]1C=CCCCCC1	169827635	JUOAROICBKMAOT-NSHDSACASA-N	182.383	4.215	0	50	AIAA	
Cc1ccc(Nc2ccccc2)cc1C	22007829	ACWJKFBBRPYPLL-UHFFFAOYSA-N	197.281	4.047	0	50	AIAA	in-vitro
CCCCC[C@H](C)CCC	2167287	IALRSQMWHFKJJA-SNVBAGLBSA-N	142.286	4.003	0	50	AIAA	biogenic,in-vitro
C1CC[C@@H]2C[C@H]3CCCC[C@H]3[C@H]2C1	71775085	OLWAZOBRCQWWDB-LPWJVIDDSA-N	178.319	4.003	0	50	AIAA	
C1=C/CC/C=C/CC/C=C/CC/1	38141450	ZOLLIQAKMYWTBR-FFWAUJBHSA-N	162.276	4.009	0	50	AIAA	
CC(C)P(C(C)C)[C@H]1C=CCC1	238791336	QUOOZNNAYOXRIQ-NSHDSACASA-N	184.263	4.004	0	50	AIAA	
Clc1ccc(Cl)c2ccccc12	1575722	JDPKCYMVSKDOGS-UHFFFAOYSA-N	197.064	4.147	0	50	AIAA	
Cc1ccc(C2=CC[C@@H](C)CC2)cc1	139919316	FCRVREKFAUELTA-GFCCVEGCSA-N	186.298	4.198	0	50	AIAA	
Cc1ccc(Nc2ccccc2)c(C)c1	44069371	BWYYRZBQXLCZJL-UHFFFAOYSA-N	197.281	4.047	0	50	AIAA	in-vitro
CCCC1CCC(C(F)(F)F)CC1	71791927	PTYQZBOAGMMPHU-UHFFFAOYSA-N	194.240	4.155	0	50	AIAA	
CC(C)C1=CC[C@@H](C(C)C)CC1	71775457	RHQPCQOQHUIPPK-GFCCVEGCSA-N	166.308	4.025	0	50	AIAA	
C1CCC(C2CCCCC2)CC1	1689826	WVIIMZNLDWSIRH-UHFFFAOYSA-N	166.308	4.147	0	50	AIAA	biogenic,in-vitro
CCCCC[C@@H](C)CCC	2167285	IALRSQMWHFKJJA-JTQLQIEISA-N	142.286	4.003	0	50	AIAA	in-vitro
C1CCC(=C2CCCCC2)CC1	2162351	FJHVMZDLYBHASM-UHFFFAOYSA-N	164.292	4.211	0	50	AIAA	in-vitro
CC(C)(C)c1cccc(C(C)(C)C)c1	1764611	ILNDSSCEZZFNGE-UHFFFAOYSA-N	190.330	4.282	0	50	AIAA	in-vitro
c1cc2sc3ccsc3c2s1	4023519	VGWBXRXNERKBSJ-UHFFFAOYSA-N	196.321	4.178	0	50	AIAA	biogenic,in-vitro
CC1(C)CCCC=C1[Si](C)(C)C	169827507	IKKRUOFUCXBHSV-UHFFFAOYSA-N	182.383	4.000	0	50	AIAA	
CCCc1cccc(-c2ccccc2)c1	3107405	RCUNAXHDZAPPSA-UHFFFAOYSA-N	196.293	4.306	0	50	AIAA	
C1CCC(PC2CCCCC2)CC1	2040664	HDULBKVLSJEMGN-UHFFFAOYSA-N	198.290	4.330	0	50	AIAA	
C1=C\CCCCCCCCCC/1	49538674	HYPABJGVBDSCIT-UPHRSURJSA-N	166.308	4.457	0	50	AIAA	
CC1=CC2=CC=CC(=C1)CCCCC2	71786361	HRYYMWDOWXUTFA-UHFFFAOYSA-N	186.298	4.319	0	50	AIAA	
Cc1cccc([C@@H]2CCCC[C@@H]2C)c1	169795549	IZTPJXYXCVTOOB-GXTWGEPZSA-N	188.314	4.289	0	50	AIAA	in-vitro
CCCc1ccc(-c2ccccc2)cc1	2145696	NAYIXKXYHOLMRC-UHFFFAOYSA-N	196.293	4.306	0	50	AIAA	in-vitro
CC(C)=CCC[C@@]1(C)CCC[C@@H](C)O1	3140987	JQQXMRHBBACIBH-OLZOCXBDSA-N	196.334	4.081	0	50	AIAA	
CCC/C=C/c1ccc(Cl)cc1	67734066	KOZDKBOAADOWKL-SNAWJCMRSA-N	180.678	4.153	0	50	AIAA	
CCCCCCC(=O)CCCCCC	1713852	ULIAPOFMBCCSPE-UHFFFAOYSA-N	198.350	4.496	0	50	AIAA	
C1CC[C@H]2[C@@H](C1)C[C@H]1CCCC[C@@H]21	118442468	OLWAZOBRCQWWDB-MPZDIEGVSA-N	178.319	4.003	0	50	AIAA	
C=Cc1ccc(-c2ccc(F)cc2)cc1	143945814	DVAAHQZZAYLRDQ-UHFFFAOYSA-N	198.240	4.136	0	50	AIAA	
Cc1ccc(-c2ccc(C)s2)s1	389930	DKHDQTBBXQMFPP-UHFFFAOYSA-N	194.324	4.093	0	50	AIAA	
Cc1cccc([C@H]2CCCC[C@H]2C)c1	169795552	IZTPJXYXCVTOOB-OCCSQVGLSA-N	188.314	4.289	0	50	AIAA	in-vitro