smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)(C1CCCC1)C1CCCC1	60149169	SHRSVGJXUTWEQW-UHFFFAOYSA-N	180.335	4.393	0	40	AIAB	
c1ccc2[nH]c(C3CCCCC3)cc2c1	1519059	KAKRLZGEKPHQCO-UHFFFAOYSA-N	199.297	4.216	0	40	AIAB	
CCC12C[C@H]3C[C@@H](CC(C)(C3)C1)C2	100116680	HUCLCMAVGXHPPK-ZSVAQUKISA-N	178.319	4.003	0	40	AIAB	
C1=C(c2ccccc2)[C@@H]2CCCC[C@H]2C1	1621901	NVDFIBQDRRDTDP-UONOGXRCSA-N	198.309	4.280	0	40	AIAB	
CC(CC(C)(C)C)CC(C)(C)C	2242996	VKPSKYDESGTTFR-UHFFFAOYSA-N	170.340	4.495	0	40	AIAB	in-vitro
Cc1ccc2sc3ccccc3c2c1	2033997	VHUXLBLPAMBOJS-UHFFFAOYSA-N	198.290	4.363	0	40	AIAB	
CC[C@@H]1CC[C@H]2CCCC[C@@H]2C1	54962189	HLQZZLGOHWUHQM-IJLUTSLNSA-N	166.308	4.003	0	40	AIAB	
CCCC/C=C\c1cc(F)ccc1F	95611778	YXMCWTOWRVBBBN-WAYWQWQTSA-N	196.240	4.168	0	40	AIAB	
C1CC[C@H]2C[C@H]3CCCC[C@@H]3C[C@@H]2C1	71785251	GVJFFQYXVOJXFI-KJGYPYNMSA-N	192.346	4.393	0	40	AIAB	
CCCCCC1=Cc2ccccc2C1	71241963	MGACGOOGXAEMIQ-UHFFFAOYSA-N	186.298	4.206	0	40	AIAB	
Cc1cc(C(C)C)ccc1C(C)C	2600005	BRXCOIOOGGCKPZ-UHFFFAOYSA-N	176.303	4.242	0	40	AIAB	
Cc1ccccc1[C@H]1CCCC[C@@H]1C	146378466	QPDJFIQZSKOOIW-JSGCOSHPSA-N	188.314	4.289	0	40	AIAB	
CCCC[C@H](CC)CCC(=O)C(C)C	43455611	GYEYJLDKAAXUPP-LBPRGKRZSA-N	198.350	4.208	0	40	AIAB	
CCC(CC)SC(CC)CC	1712645	RFAWIPKYLMDDTM-UHFFFAOYSA-N	174.353	4.097	0	40	AIAB	
Cc1ccccc1[C@H]1CCCC[C@H]1C	146378292	QPDJFIQZSKOOIW-OCCSQVGLSA-N	188.314	4.289	0	40	AIAB	
C1CC[C@@H]2CC[C@H]3CCCC[C@@H]3[C@H]2C1	71788885	GNMCGMFNBARSIY-MQYQWHSLSA-N	192.346	4.393	0	40	AIAB	
Cc1ccccc1C1=CCCCCC1	1680239	CUIBRNHCTUIUKD-UHFFFAOYSA-N	186.298	4.343	0	40	AIAB	
CCCCCC/C(C)=C\CCC(C)=O	17285859	DLYOUFNFVBKPEV-BENRWUELSA-N	196.334	4.272	0	40	AIAB	
Cc1cccc([C@@H]2CCC[C@H](C)C2)c1	59340493	JPRNBFRPHPRPEV-GXTWGEPZSA-N	188.314	4.289	0	40	AIAB	in-vitro
C1CC[C@@H]2C[C@@H]3CCCC[C@@H]3C[C@@H]2C1	1701495	GVJFFQYXVOJXFI-LVEBTZEWSA-N	192.346	4.393	0	40	AIAB	
Cc1cc2c(cc1C)[C@@H](C)CC[C@@H]2C	95863171	TVGFYBXTNFMQCF-UWVGGRQHSA-N	188.314	4.304	0	40	AIAB	
C1CC2(C34CCC(CC3)C4)CCC1C2	1674668	UOQGICRSKVWWDO-UHFFFAOYSA-N	190.330	4.147	0	40	AIAB	
CCCCC(C)(Cl)CCCC	2528227	FYIAPWZQRBQNSP-UHFFFAOYSA-N	176.731	4.364	0	40	AIAB	
Cc1cccc([C@H]2CCC[C@@H](C)C2)c1	59340499	JPRNBFRPHPRPEV-OCCSQVGLSA-N	188.314	4.289	0	40	AIAB	in-vitro
CCCC[C@@H](CC)C(=O)CCC(C)C	167961211	YPSDDVXZMBYAQP-GFCCVEGCSA-N	198.350	4.208	0	40	AIAB	
CC(C)(C)CCCC(C)(C)C	2564156	GKNMBVVJQTWDRT-UHFFFAOYSA-N	156.313	4.249	0	40	AIAB	
Cc1ccc2c(c1)C(C)(C)CC[C@@H]2C	90396763	GZQXIYBMXGYNFG-NSHDSACASA-N	188.314	4.170	0	40	AIAB	
CCCC1=C(C)C(C)=C(C)[C@@H]1C	49952236	GHJOHBNHTSQQOZ-JTQLQIEISA-N	164.292	4.089	0	40	AIAB	
C=Cc1c(C)c(C)c(C=C)c(C)c1C	1621293	SQMFCDUUPFBVQS-UHFFFAOYSA-N	186.298	4.206	0	40	AIAB	
c1cc2c(s1)sc1sccc12	6119218	IAOQICOCWPKKMH-UHFFFAOYSA-N	196.321	4.178	0	40	AIAB	
CC(C)=C/C(C)=C/c1ccccc1	96503770	JNYUCBGTSGGRAV-ZRDIBKRKSA-N	172.271	4.056	0	40	AIAB	
CC/C=C(CC)\C(=C/CC)CC	104134409	KICBULPPWKMVQH-HWAYABPNSA-N	166.308	4.479	0	40	AIAB	
CC(=O)CCC=C(C)CCC=C(C)C	1857742985	HNZUNIKWNYHEJJ-UHFFFAOYSA-N	194.318	4.048	0	40	AIAB	
c1ccc(-c2ccccc2C2CC2)cc1	137890583	FPNOMFGQZWZZKJ-UHFFFAOYSA-N	194.277	4.231	0	40	AIAB	
Cc1ccccc1C1(C)CCCCC1	91361886	HFDYGXWYOJNFJS-UHFFFAOYSA-N	188.314	4.217	0	40	AIAB	in-vitro
Cc1ccc2c(c1)sc1ccccc12	2018369	URUCEYZTJIJMLX-UHFFFAOYSA-N	198.290	4.363	0	40	AIAB	
Cc1cc2c(C)ccc(C)c2cc1C	2564204	VPSPONOBLZCLIU-UHFFFAOYSA-N	184.282	4.073	0	40	AIAB	
CC[C@H]1CC[C@H](c2ccccc2)CC1	245224615	ZTKUBRNOEZWDJN-MQMHXKEQSA-N	188.314	4.370	0	40	AIAB	
C[C@H](Cc1ccccc1)c1ccccc1	2563368	XLWCIHPMASUXPI-CYBMUJFWSA-N	196.293	4.033	0	40	AIAB	in-vitro
O/C1=C\C/C(O)=C\CCCCCCC1	104111561	UKAYQTCBKYYMFN-LBNSGORRSA-N	196.290	4.005	0	40	AIAB	
CCCC(C)(C)c1ccc(Cl)cc1	1765659	TVCLBMDJILRRQR-UHFFFAOYSA-N	196.721	4.418	0	40	AIAB	
CC[C@@H](C)Nc1cccc2ccccc12	19900896	PMJWYNONKLTWTK-LLVKDONJSA-N	199.297	4.050	0	40	AIAB	
Cc1cccc(C2(C)CCCCC2)c1	91361889	PZNNCEDGJDNCFI-UHFFFAOYSA-N	188.314	4.217	0	40	AIAB	
Cc1ccc(C)c2c(Cl)csc12	228935596	WKODLRNUDCLHHR-UHFFFAOYSA-N	196.702	4.172	0	40	AIAB	
Cc1ccc(C2=CCCCCC2)cc1	1715787	WOGQYKCPAYDULF-UHFFFAOYSA-N	186.298	4.343	0	40	AIAB	
CCc1c(C)c(C)c(CC)c(C)c1C	104044705	IEZOZOZHEGAQQY-UHFFFAOYSA-N	190.330	4.045	0	40	AIAB	
C(=C1CCCCCC1)c1ccccc1	73633009	ILROGEBIAZWFPX-UHFFFAOYSA-N	186.298	4.424	0	40	AIAB	
C1CC[C@H]2[C@@H](C1)C[C@H]1CCCC[C@H]21	71775084	OLWAZOBRCQWWDB-RNJOBUHISA-N	178.319	4.003	0	40	AIAB	
CCCCc1ccc(SCC)cc1	2244207	KJPCRLLXIOTRAN-UHFFFAOYSA-N	194.343	4.141	0	40	AIAB	
CC=C=C1CCC(c2ccccc2)CC1	1020176	AHTVCNROYSOTGS-UHFFFAOYSA-N	198.309	4.446	0	40	AIAB	
CCCC[C@H](CC)CCC	1602839	NRJUFUBKIFIKFI-SNVBAGLBSA-N	142.286	4.003	0	40	AIAB	
CCCCSCSCCCC	1621624	OESNWCOMTJFAIL-UHFFFAOYSA-N	192.393	4.011	0	40	AIAB	
CC(C)(C)C=C=C=C=CC(C)(C)C	68571777	UMYLXFDUOWUGSA-UHFFFAOYSA-N	176.303	4.100	0	40	AIAB	
CCc1ccc2c(Cl)csc2c1	228976862	HDRYSQIVFBWFPH-UHFFFAOYSA-N	196.702	4.117	0	40	AIAB	
Clc1ccc(-c2cccs2)cc1	16947492	QJEWBNFDFWXRLR-UHFFFAOYSA-N	194.686	4.069	0	40	AIAB	
Cc1ccc(Oc2cccc(C)c2)cc1	2517089	DBKWISXILXVKEW-UHFFFAOYSA-N	198.265	4.096	0	40	AIAB	
CCCCCC(CC)CC	2564106	OEYGTUAKNZFCDJ-UHFFFAOYSA-N	142.286	4.003	0	40	AIAB	
CC/C=C(CC)/C(=C/CC)CC	1729063	KICBULPPWKMVQH-WGDLNXRISA-N	166.308	4.479	0	40	AIAB	
C[C@@H]1CC=C2CCCC[C@]2(C)[C@@H]1C	104095235	MMFIGNKPSCACPY-NQBHXWOUSA-N	178.319	4.169	0	40	AIAB	
CCCCC(CC)(CCN)CCCC	1730876	CZIJUCWBHVOJKW-UHFFFAOYSA-N	199.382	4.112	0	40	AIAB	
Cc1ccccc1Oc1ccccc1C	2168203	CYXMOAZSOPXQOD-UHFFFAOYSA-N	198.265	4.096	0	40	AIAB	
CC(C)(C)c1ccc2ccccc2c1	1592371	MCEORGGPAKTORV-UHFFFAOYSA-N	184.282	4.137	0	40	AIAB	
Cc1c(C)c(C)c2ccccc2c1C	3122079	ZDPJODSYNODADV-UHFFFAOYSA-N	184.282	4.073	0	40	AIAB	
O=C1CCCCCCCCCCCC1	3861233	VHUGWUBIUBBUAF-UHFFFAOYSA-N	196.334	4.250	0	40	AIAB	
CCCC[C@@H](CC)CCC(=O)C(C)C	43455609	GYEYJLDKAAXUPP-GFCCVEGCSA-N	198.350	4.208	0	40	AIAB	
Clc1cccc2c(Cl)cccc12	1512320	ZBQZXTBAGBTUAD-UHFFFAOYSA-N	197.064	4.147	0	40	AIAB	
c1cc2cccc3ssc(c1)c23	20827	NDOFGUDEKQECDN-UHFFFAOYSA-N	190.292	4.116	0	40	AIAB	
CC(C)Cc1ccc(CC(C)C)s1	32191914	DUKLFSDDEVHMJB-UHFFFAOYSA-N	196.359	4.145	0	40	AIAB	
CCCC1=C(C)C(C)=C(C)[C@H]1C	49952237	GHJOHBNHTSQQOZ-SNVBAGLBSA-N	164.292	4.089	0	40	AIAB	
C[C@H]1CC=C2CCCC[C@]2(C)[C@@H]1C	104095237	MMFIGNKPSCACPY-DMDPSCGWSA-N	178.319	4.169	0	40	AIAB	
O/C1=C\CCCCCCC/C(O)=C/C1	104111567	UKAYQTCBKYYMFN-QVOAAWBYSA-N	196.290	4.005	0	40	AIAB	
Cc1ccc(C(C)C)c2c1CC[C@H]2C	1589736	BQZSSJAZUGLPOE-LLVKDONJSA-N	188.314	4.168	0	40	AIAB	
C1CC[C@H]2C[C@H]3CCCC[C@H]3C[C@@H]2C1	71785249	GVJFFQYXVOJXFI-XDQVBPFNSA-N	192.346	4.393	0	40	AIAB	
Cc1csc(-c2cc(C)cs2)c1	2580742	AZNMTBZCSAVEMZ-UHFFFAOYSA-N	194.324	4.093	0	40	AIAB	
CC(C)[C@]1(C)CC[C@H](C)[C@@H](C)C1	104370867	QLLLLIYNMCLMGE-SDDRHHMPSA-N	168.324	4.105	0	40	AIAB	
C1CC[C@@H]2C[C@H]3CCCC[C@@H]3C[C@@H]2C1	71785250	GVJFFQYXVOJXFI-SYQHCUMBSA-N	192.346	4.393	0	40	AIAB	
Cc1ccc2ccccc2c1C1CC1	1250033028	SCWHTIDQYXRCSK-UHFFFAOYSA-N	182.266	4.026	0	40	AIAB	
C[C@@H](Cc1ccccc1)c1ccccc1	1596162	XLWCIHPMASUXPI-ZDUSSCGKSA-N	196.293	4.033	0	40	AIAB	in-vitro
CCCCCN(CCCC)CCCC	16638461	LEHULSCLOPRJSL-UHFFFAOYSA-N	199.382	4.079	0	40	AIAB	
C1CC[C@@H]2[C@H](C1)CC[C@H]1CCCC[C@H]12	146510348	GNMCGMFNBARSIY-AAVRWANBSA-N	192.346	4.393	0	40	AIAB	
CC[C@]1(C)CC[C@@H](C)c2ccccc21	90414995	DQPSSYYYXPGNBJ-BXUZGUMPSA-N	188.314	4.252	0	40	AIAB	
C1CC[C@@H]2[C@@H](C1)C[C@H]1CCCC[C@@H]12	71775083	OLWAZOBRCQWWDB-FNFFVJSTSA-N	178.319	4.003	0	40	AIAB	
CCCCCCC(N)CCCCCC	32136650	FXNJNGMYIZRQRG-UHFFFAOYSA-N	199.382	4.255	0	40	AIAB	
CCCCOC[C@@H](CC)CCCC	32155050	XIUZCZSOJYCCTG-LBPRGKRZSA-N	186.339	4.020	0	40	AIAB	in-vitro
CCC(=COCC(CC)CC)CC	1685649	ORRIDWRRGWHJNU-UHFFFAOYSA-N	184.323	4.143	0	40	AIAB	
C1=CCC=CCCCCC=CC1	299888419	IUGWBXSXEQRBLP-UHFFFAOYSA-N	162.276	4.009	0	40	AIAB	
Clc1ccc(C2=CCCCC2)cc1	1574967	PQQHLHBKGIWDLD-UHFFFAOYSA-N	192.689	4.297	0	40	AIAB	
CC[C@H](C)Nc1cccc(C(C)C)c1	19231862	JCEGQOZTHDJLHR-NSHDSACASA-N	191.318	4.020	0	40	AIAB	
CCCCC/C=C/C(C)(C)C	95611643	BMLBSHFSHFLDAK-MDZDMXLPSA-N	154.297	4.169	0	40	AIAB	
Fc1ccc(Cl)cc1C1CCCC1	75840459	MKVGXUWLRHETKB-UHFFFAOYSA-N	198.668	4.137	0	40	AIAB	
CC(C)c1ccc(-c2ccccc2)cc1	2029604	KWSHGRJUSUJPQD-UHFFFAOYSA-N	196.293	4.477	0	40	AIAB	
Cc1ccccc1Nc1ccccc1C	5161344	WONYVCKUEUULQN-UHFFFAOYSA-N	197.281	4.047	0	40	AIAB	
Sc1ccc(C2CCCCC2)cc1	20431099	JZDKCKQNXZYFAZ-UHFFFAOYSA-N	192.327	4.023	0	40	AIAB	
c1ccc2c(C3CCCCC3)c[nH]c2c1	34455366	HYXQPIDRIDLWRT-UHFFFAOYSA-N	199.297	4.216	0	40	AIAB	
CC[C@]12C[C@H]3C[C@H](C[C@](C)(C3)C1)C2	100046819	HUCLCMAVGXHPPK-MPZDIEGVSA-N	178.319	4.003	0	40	AIAB	
c1ccc2c(c1)ccc1sccc12	1847624	LJOLGGXHRVADAA-UHFFFAOYSA-N	184.263	4.055	0	40	AIAB	
C1=C(c2ccccc2)[C@H]2CCCC[C@H]2C1	1621900	NVDFIBQDRRDTDP-KBPBESRZSA-N	198.309	4.280	0	40	AIAB	
CC12CC3(C)CC(C)(C1)CC(C)(C2)C3	71606824	UJSORZVCMMYGBS-UHFFFAOYSA-N	192.346	4.393	0	40	AIAB	
Cc1cc(-c2csc(C)c2)cs1	480739	BGFOQOAINPSCOG-UHFFFAOYSA-N	194.324	4.093	0	40	AIAB	
CC(C)=C/C=C/CCc1ccccc1	95611749	XWFHZKWIRVGBPK-HWKANZROSA-N	186.298	4.142	0	40	AIAB	
[C-]#[N+]c1cccc(Oc2ccccc2)c1	100521597	RQJRUJUJXQTTDI-UHFFFAOYSA-N	195.221	4.030	0	40	AIAB	
CCCCCc1ccc(C2CC2)cc1	1857793501	AQEVNRHAPNFWDU-UHFFFAOYSA-N	188.314	4.297	0	40	AIAB	
C1CC[C@H]2[C@@H](C1)CC[C@H]1CCCC[C@H]21	71788883	GNMCGMFNBARSIY-CRWXNKLISA-N	192.346	4.393	0	40	AIAB	
Cc1cc(C2=CCCCC2)cs1	984446	WKZKNVRENVHKQX-UHFFFAOYSA-N	178.300	4.014	0	40	AIAB	
CCCC[C@H](CC)COC(C)(C)C	38635391	JATPQYIRMHQKTK-NSHDSACASA-N	186.339	4.018	0	40	AIAB	
CC[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	54962185	HLQZZLGOHWUHQM-GRYCIOLGSA-N	166.308	4.003	0	40	AIAB	
C/C(=C\C(C)(C)C)CC(C)(C)C	66381765	NBUMCEJRJRRLCA-CSKARUKUSA-N	168.324	4.415	0	40	AIAB	
C(=C1CCCCC1)c1ccccc1	2173341	PSXRZGCRHVKJIA-UHFFFAOYSA-N	172.271	4.034	0	40	AIAB	
CC(C)=C/C=C\c1ccc(Cl)cc1	95611662	YWCXUCUHNTUXPC-HYXAFXHYSA-N	192.689	4.319	0	40	AIAB	
CCCCc1cscc1CCCC	34455317	FKXCQUBXKMXXBG-UHFFFAOYSA-N	196.359	4.433	0	40	AIAB	
COC1CCCCCCCCCCC1	4262010	WDSOYUINLRIGNV-UHFFFAOYSA-N	198.350	4.306	0	40	AIAB	
CC[C@H](C)CC1CCCCC1	79630116	DDQXBDLAGHZBMP-JTQLQIEISA-N	154.297	4.003	0	40	AIAB	
CC[C@H](C)Nc1cccc2ccccc12	19900897	PMJWYNONKLTWTK-NSHDSACASA-N	199.297	4.050	0	40	AIAB	
Cc1cccc([C@@H]2CCC[C@@H](C)C2)c1	59340497	JPRNBFRPHPRPEV-TZMCWYRMSA-N	188.314	4.289	0	40	AIAB	in-vitro
Cc1ccccc1[C@@H]1CCCC[C@H]1C	146378633	QPDJFIQZSKOOIW-TZMCWYRMSA-N	188.314	4.289	0	40	AIAB	
O/C1=C/CCCCCCC/C(O)=C\C1	104111554	UKAYQTCBKYYMFN-CRALUGIISA-N	196.290	4.005	0	40	AIAB	
C1CC[C@@H]2[C@@H](C1)CC[C@H]1CCCC[C@@H]12	71788882	GNMCGMFNBARSIY-LVEBTZEWSA-N	192.346	4.393	0	40	AIAB	
CC/C(C)=C/[C@@H](C)CC(C)C	54962146	HKZCCKLPVXTBCI-UQSGXBNBSA-N	154.297	4.025	0	40	AIAB	
c1ccc(-c2ccc3ccoc3c2)cc1	88613667	CZOYEVWOIRECMG-UHFFFAOYSA-N	194.233	4.100	0	40	AIAB	in-vitro
C[C@@H]1CC=C2CCCC[C@@]2(C)[C@@H]1C	104095241	MMFIGNKPSCACPY-WZRBSPASSA-N	178.319	4.169	0	40	AIAB	
CC[C@]1(C)CC[C@H](C)c2ccccc21	1747490	DQPSSYYYXPGNBJ-SMDDNHRTSA-N	188.314	4.252	0	40	AIAB	
CCCCCCC(F)=C(F)F	2530950	QLMNBUGTGFMBBM-UHFFFAOYSA-N	166.186	4.034	0	40	AIAB	
CCSc1ccc(C(C)(C)C)cc1	39389913	KJZPEMCAEKLCFX-UHFFFAOYSA-N	194.343	4.096	0	40	AIAB	
CC(C)c1cc2ccccc2s1	1704008	LPCZLJKNCRRQFN-UHFFFAOYSA-N	176.284	4.025	0	40	AIAB	
CC(C)[C@@]1(C)CC[C@H](C)[C@@H](C)C1	104370873	QLLLLIYNMCLMGE-SRVKXCTJSA-N	168.324	4.105	0	40	AIAB	
CC[C@@H](C)CC1CCCCC1	2600041	DDQXBDLAGHZBMP-SNVBAGLBSA-N	154.297	4.003	0	40	AIAB	
CC[C@@H](C)Nc1ccc(C(C)C)cc1	19772327	NMHMHLWSMBPCGM-LLVKDONJSA-N	191.318	4.020	0	40	AIAB	
CC1(C23CC4CC(CC(C4)C2)C3)CC1	96194520	PSAOAIMYQGQHAY-UHFFFAOYSA-N	190.330	4.003	0	40	AIAB	
Cc1ccccc1[C@@H]1CCCC[C@@H]1C	146378827	QPDJFIQZSKOOIW-GXTWGEPZSA-N	188.314	4.289	0	40	AIAB	
CCCC/C=C/[C@H]1C=CCCC1	95611766	AEIPVORMMZTNMZ-LZGFCCKTSA-N	164.292	4.089	0	40	AIAB	
CC(C)=C/C=C\c1cccc(Cl)c1	95611760	STKNRBBMRREIFR-UTCJRWHESA-N	192.689	4.319	0	40	AIAB	
Cc1cccc(-c2ccc(C)c(C)c2)c1	82171881	FVVIZQPBJINMCQ-UHFFFAOYSA-N	196.293	4.279	0	40	AIAB	in-vitro
CC/C=C\CCCC/C=C\CC	95611752	ZHKLTJAOGTZTCN-SFECMWDFSA-N	166.308	4.479	0	40	AIAB	
CCCCC/C=C\C(C)(C)C	95611754	BMLBSHFSHFLDAK-KTKRTIGZSA-N	154.297	4.169	0	40	AIAB	
C[s+]1c2ccccc2c2ccccc21	5377709	QPLQFHYYWFDXIU-UHFFFAOYSA-N	199.298	4.279	0	40	AIAB	
CCC(C)(C)C1CCC(F)(F)CC1	66323194	WEZIKWSRZKJGBR-UHFFFAOYSA-N	190.277	4.248	0	40	AIAB	
CC[C@H]1CC[C@H]2CCCC[C@@H]2C1	54962191	HLQZZLGOHWUHQM-QJPTWQEYSA-N	166.308	4.003	0	40	AIAB	
Cc1ccc2sc(=S)sc2c1	1866018	AAGYEYOKSMNSOC-UHFFFAOYSA-N	198.337	4.001	0	40	AIAB	
CC(C)P(C(C)C)C1CCCC1	60290484	FZENENOLCLVLHZ-UHFFFAOYSA-N	186.279	4.228	0	40	AIAB	
Cc1cccc(Oc2cccc(C)c2)c1	2381218	FDLFMPKQBNPIER-UHFFFAOYSA-N	198.265	4.096	0	40	AIAB	
CCc1c(C)c(C)c(C)c(C)c1CC	90415289	NHBSDRVFXFTYBZ-UHFFFAOYSA-N	190.330	4.045	0	40	AIAB	
C[C@H]1CCCCCCCCCCC1=O	1825278	JJUNXABENLJLAY-LBPRGKRZSA-N	196.334	4.106	0	40	AIAB	endogenous,in-man
CC1=CC(C(C)(C)C)=CC1=C(C)C	2598948	UNGLAWCETLUCRC-UHFFFAOYSA-N	176.303	4.255	0	40	AIAB	
c1cc2ccc3ccsc3c2s1	480725	CWJAUGSFNRQHAZ-UHFFFAOYSA-N	190.292	4.116	0	40	AIAB	
CCCC(CCC)CCC	2564069	ABYGSZMCWVXFCQ-UHFFFAOYSA-N	142.286	4.003	0	40	AIAB	
CC[C@@H](C)Nc1ccccc1C(C)C	19907300	RTKIUFSINTWCPO-LLVKDONJSA-N	191.318	4.020	0	40	AIAB	
C=Cc1ccc(C2CCCCC2)cc1	2571928	VDNSZPNSUQRUMS-UHFFFAOYSA-N	186.298	4.377	0	40	AIAB	
CC[C@H]1CC[C@@H]2CCCC[C@@H]2C1	54962187	HLQZZLGOHWUHQM-SDDRHHMPSA-N	166.308	4.003	0	40	AIAB	
Cc1cccc(C2CCC(C)CC2)c1	169795562	BUMZJTGXRDSCJY-UHFFFAOYSA-N	188.314	4.289	0	40	AIAB	
CC[C@@H]1CC[C@H]2CCCC[C@H]2C1	231225492	HLQZZLGOHWUHQM-UTUOFQBUSA-N	166.308	4.003	0	40	AIAB	
CCC/C=C\C(F)(F)c1ccccc1	95611758	GKXPWOCYTYWFEF-YFHOEESVSA-N	196.240	4.135	0	40	AIAB	
CC(C)C[Si](CC(C)C)CC(C)C	195909291	GEUFMGZEFYJAEJ-UHFFFAOYSA-N	199.434	4.449	0	40	AIAB	
CC/C(C)=C/[C@H](C)CC(C)C	54962147	HKZCCKLPVXTBCI-RJCSOLBVSA-N	154.297	4.025	0	40	AIAB	
Clc1ccc2ccc(Cl)cc2c1	1703604	DWBQZSYTSNYEEJ-UHFFFAOYSA-N	197.064	4.147	0	40	AIAB	
[C-]#[N+]c1ccc(Oc2ccccc2)cc1	95697984	SJKLDKFPOFXLDP-UHFFFAOYSA-N	195.221	4.030	0	40	AIAB	
CCCCC/C=C/C=C(C)C	95611756	GGTVKAPKBZDHLB-CMDGGOBGSA-N	152.281	4.089	0	40	AIAB	
CC[C@@H]1CC[C@@H]2CCCC[C@H]2C1	245228157	HLQZZLGOHWUHQM-WOPDTQHZSA-N	166.308	4.003	0	40	AIAB	
C/C=C\C/C=C\CCCCC	95611764	LQPBPZDIFXJWEM-IVCPHRBRSA-N	152.281	4.089	0	40	AIAB	
C1=C\CC/C=C/CC/C=C\CC/1	57988192	ZOLLIQAKMYWTBR-UDIJVJLMSA-N	162.276	4.009	0	40	AIAB	
CCCCCCC(=O)CCCCC	2528343	ZAQZICGOYPRHCK-UHFFFAOYSA-N	184.323	4.106	0	40	AIAB	
Cc1ccc(C2CCCCC2)cc1	75838792	GDFJTZFSMFVMKX-UHFFFAOYSA-N	174.287	4.043	0	40	AIAB	
CC(C)=C/C=C/C1CCCCC1	136649472	MLOXMWMDLHELAO-UXBLZVDNSA-N	164.292	4.089	0	40	AIAB	
CCCC/C=C\[C@H]1C=CCCC1	104186258	AEIPVORMMZTNMZ-PWWFUAJNSA-N	164.292	4.089	0	40	AIAB	
C1=C\CCC/C=C/CC/C=C/C/1	49952239	STFWPHPXWOGRGD-DCKYEYEFSA-N	162.276	4.009	0	40	AIAB	
c1ccc(CCCC2CCCC2)cc1	1714522	MCPXEMMILAGOIZ-UHFFFAOYSA-N	188.314	4.200	0	40	AIAB	
C/C=C(\Cl)c1c(C)cc(C)cc1C	1646578	GBNUZCUYQKHLRB-WZUFQYTHSA-N	194.705	4.211	0	40	AIAB	
[C-]#[N+]c1ccccc1Oc1ccccc1	100224304	RLYNIBOCUAMFBN-UHFFFAOYSA-N	195.221	4.030	0	40	AIAB	
CC(=O)CC/C=C(/C)CCC=C(C)C	15121415	HNZUNIKWNYHEJJ-XFXZXTDPSA-N	194.318	4.048	0	40	AIAB	endogenous,in-man
CCCCC1=CC(CC)=CCC1	90428538	UFNYAMNPYFFIJB-UHFFFAOYSA-N	164.292	4.233	0	40	AIAB	
Cc1cc(-c2ccccc2)[s+]s1	5203165	AUWONZJNWKWZBI-UHFFFAOYSA-N	193.316	4.066	0	40	AIAB	
CC[C@H](C)Nc1ccc(C(C)C)cc1	19772328	NMHMHLWSMBPCGM-NSHDSACASA-N	191.318	4.020	0	40	AIAB	
CC(C)[C@@]1(C)CC[C@@H](C)[C@@H](C)C1	104370869	QLLLLIYNMCLMGE-WOPDTQHZSA-N	168.324	4.105	0	40	AIAB	
Cc1cccc([C@H]2CCC[C@H](C)C2)c1	59340495	JPRNBFRPHPRPEV-JSGCOSHPSA-N	188.314	4.289	0	40	AIAB	in-vitro
C1CC[C@H]2[C@@H](C1)CC[C@H]1CCCC[C@@H]21	105126162	GNMCGMFNBARSIY-KPWCQOOUSA-N	192.346	4.393	0	40	AIAB	
CC(C)P(C1=CCC=C1)C(C)C	98074338	PVOZOEVMVWBHIV-UHFFFAOYSA-N	182.247	4.129	0	40	AIAB	
CC(C)c1cccc2ccsc12	3847504	BBXDAMROTLJTCQ-UHFFFAOYSA-N	176.284	4.025	0	40	AIAB	
Cc1ccc([C@H]2CCC[C@@H](C)C2)cc1	149079512	HQRUEACCYJTBAV-OCCSQVGLSA-N	188.314	4.289	0	40	AIAB	
c1ccc2c(c1)ccc1ccc3c(c12)O3	113699438	CKRLXIDKVSHTLB-UHFFFAOYSA-N	192.217	4.099	0	40	AIAB	
CCCCCC1CCC(F)(F)CC1	77011962	AKBCNUYALVQUGW-UHFFFAOYSA-N	190.277	4.392	0	40	AIAB	
c1cc2cscc2c2cscc12	14982179	LEUKYYGLOJHEGF-UHFFFAOYSA-N	190.292	4.116	0	40	AIAB	
C/C=C(/Cl)c1c(C)cc(C)cc1C	2048667	GBNUZCUYQKHLRB-VZUCSPMQSA-N	194.705	4.211	0	40	AIAB	
CCCCCC/C(C)=C/CCC(C)=O	1633879	DLYOUFNFVBKPEV-ZRDIBKRKSA-N	196.334	4.272	0	40	AIAB	
Cc1ccccc1C1CCCCC1	75841139	PCMIWASLPQNSCD-UHFFFAOYSA-N	174.287	4.043	0	40	AIAB	
Cc1cscc1C1CCCCC1	1442955	UBNBPEQRHOIIMO-UHFFFAOYSA-N	180.316	4.104	0	40	AIAB	
CC(C)c1cccc(-c2ccccc2)c1	2556869	LIWRTHVZRZXVFX-UHFFFAOYSA-N	196.293	4.477	0	40	AIAB	
C1=C\CC/C=C\CC/C=C\CC/1	59848459	ZOLLIQAKMYWTBR-MOLCZBCNSA-N	162.276	4.009	0	40	AIAB	
C[C@H]1CC=C2CCCC[C@@]2(C)[C@@H]1C	104095247	MMFIGNKPSCACPY-LOWVWBTDSA-N	178.319	4.169	0	40	AIAB	
C[C@@H]1CCCCCCCCCCC1=O	3881381	JJUNXABENLJLAY-GFCCVEGCSA-N	196.334	4.106	0	40	AIAB	endogenous,in-man
Cc1oc2ccc3ccccc3c2c1C	32233638	YHYOQUQINUTULF-UHFFFAOYSA-N	196.249	4.203	0	40	AIAB	
CCSc1cccc(C(C)(C)C)c1	95729718	DFQFAUDRFOYSQS-UHFFFAOYSA-N	194.343	4.096	0	40	AIAB	
Cc1ccc(C(C)C)c2c1CC[C@@H]2C	2046200	BQZSSJAZUGLPOE-NSHDSACASA-N	188.314	4.168	0	40	AIAB	
c1ccc2cc3sccc3cc2c1	1044398	CYKIHIBNSFRKQP-UHFFFAOYSA-N	184.263	4.055	0	40	AIAB	
CC[C@H](C)Nc1ccccc1C(C)C	19907301	RTKIUFSINTWCPO-NSHDSACASA-N	191.318	4.020	0	40	AIAB	
C1CC[C@@H]2[C@@H](C1)CC[C@H]1CCCC[C@H]12	105126158	GNMCGMFNBARSIY-XJFOESAGSA-N	192.346	4.393	0	40	AIAB	
CC[C@@]1(C)CC[C@@H](C)c2ccccc21	1747483	DQPSSYYYXPGNBJ-RISCZKNCSA-N	188.314	4.252	0	40	AIAB	
Fc1ccc(C2CCCC2)cc1Cl	75840576	LGBCZGYTDZPDDR-UHFFFAOYSA-N	198.668	4.137	0	40	AIAB	
Cc1cccc(C2=CCCCCC2)c1	1715800	MSPDQLVFMLVLFG-UHFFFAOYSA-N	186.298	4.343	0	40	AIAB	
CC(C)P(C(C)(C)C)C(C)(C)C	91302259	QXTCJLPZCUKMDX-UHFFFAOYSA-N	188.295	4.474	0	40	AIAB	
Cc1cc(C)cc(C2CCCCC2)c1	54962197	AFMYOMGTQLXRNO-UHFFFAOYSA-N	188.314	4.351	0	40	AIAB	
CCCCNc1cccc2ccccc12	1693324	XCKRQONUUHKYEH-UHFFFAOYSA-N	199.297	4.052	0	40	AIAB	
CCc1cc(C(C)C)cc(C(C)C)c1	2600007	HWWKORYFZUHZKW-UHFFFAOYSA-N	190.330	4.496	0	40	AIAB	in-man
CCC(CC)(CC)c1ccccc1	2563445	WLVNEALRNQEPMS-UHFFFAOYSA-N	176.303	4.154	0	40	AIAB	
CC(C)=C/C=C\C1CCCCC1	95611656	MLOXMWMDLHELAO-POHAHGRESA-N	164.292	4.089	0	40	AIAB	
CCCC[C@@H](CC)CCC	80164928	NRJUFUBKIFIKFI-JTQLQIEISA-N	142.286	4.003	0	40	AIAB	
CC/C=C(CC)\C(=C\CC)CC	96328069	KICBULPPWKMVQH-DSOJMZEYSA-N	166.308	4.479	0	40	AIAB	
Clc1cccc(C2CCCCC2)c1	75841160	OTNQSMUJXLNDSM-UHFFFAOYSA-N	194.705	4.388	0	40	AIAB	
CCCCCC(C)(C)CC	2564103	DBULLUBYDONGLT-UHFFFAOYSA-N	142.286	4.003	0	40	AIAB	in-vitro
C1=C(c2ccccc2)[C@H]2CCCC[C@@H]2C1	1621898	NVDFIBQDRRDTDP-KGLIPLIRSA-N	198.309	4.280	0	40	AIAB	
CCCC/C=C/[C@@H]1C=CCCC1	95611767	AEIPVORMMZTNMZ-UVMWJGKXSA-N	164.292	4.089	0	40	AIAB	
CC(C)[C@]1(C)CC[C@@H](C)[C@@H](C)C1	104370863	QLLLLIYNMCLMGE-GRYCIOLGSA-N	168.324	4.105	0	40	AIAB	
Cc1ccc2c(c1)C(C)(C)CC[C@H]2C	90396765	GZQXIYBMXGYNFG-LLVKDONJSA-N	188.314	4.170	0	40	AIAB	
Cc1cc2c(cc1C)[C@H](C)CC[C@H]2C	95863172	TVGFYBXTNFMQCF-NXEZZACHSA-N	188.314	4.304	0	40	AIAB	
Cc1ccc([C@@H]2CCC[C@@H](C)C2)cc1	149079313	HQRUEACCYJTBAV-TZMCWYRMSA-N	188.314	4.289	0	40	AIAB	
CCCC[C@@H](CC)COC(C)(C)C	44712495	JATPQYIRMHQKTK-LLVKDONJSA-N	186.339	4.018	0	40	AIAB	
CCC(C)(C)C1CCCCC1	1620642	HEOYZKPYPRYIAR-UHFFFAOYSA-N	154.297	4.003	0	40	AIAB	
CC=C(c1ccccc1)c1ccccc1	1019824	KYVBUUNCHXRYOS-UHFFFAOYSA-N	194.277	4.138	0	40	AIAB	
CC[C@@]1(C)CC[C@H](C)c2ccccc21	90414994	DQPSSYYYXPGNBJ-FZMZJTMJSA-N	188.314	4.252	0	40	AIAB	
CCCCCCc1cc(C)sc1C	4204058	DUFPJSOXRHVDOV-UHFFFAOYSA-N	196.359	4.488	0	40	AIAB	in-vitro
C/C(=C/C(C)(C)C)CC(C)(C)C	2165931	NBUMCEJRJRRLCA-NTMALXAHSA-N	168.324	4.415	0	40	AIAB	
CCCc1cccc2c(C)ccc(C)c12	2558882	DURXYKHQMSFNNI-UHFFFAOYSA-N	198.309	4.409	0	40	AIAB	
C1=C/CCCCCCCCCC/1	49538675	HYPABJGVBDSCIT-OWOJBTEDSA-N	166.308	4.457	0	40	AIAB	
CC(C)=C/C=C\c1ccccc1Cl	95611657	KTQPWVUIMOFGJL-YVMONPNESA-N	192.689	4.319	0	40	AIAB	
C/C=C\C[Si](CC)(CC)CC	196043513	VNXCLOFXWJDVKM-UITAMQMPSA-N	170.372	4.071	0	40	AIAB	
CC(C)c1cc(Cl)cc(Cl)c1	75838917	FZALJWFYGLWQEO-UHFFFAOYSA-N	189.085	4.117	0	40	AIAB	
C1CC[C@@H]2C[C@H]3CCCC[C@@H]3[C@H]2C1	2242626	OLWAZOBRCQWWDB-NDBYEHHHSA-N	178.319	4.003	0	40	AIAB	
CC[C@@H](C)Nc1cccc(C(C)C)c1	19231861	JCEGQOZTHDJLHR-LLVKDONJSA-N	191.318	4.020	0	40	AIAB	
C1=C(c2ccccc2)[C@@H]2CCCC[C@@H]2C1	1621899	NVDFIBQDRRDTDP-ZIAGYGMSSA-N	198.309	4.280	0	40	AIAB	
CCCCC(C)(C)CCC	2564087	ZMEDGZAGMLTROM-UHFFFAOYSA-N	142.286	4.003	0	40	AIAB	
Cc1ccc(C2(C)CCCCC2)cc1	91361898	DMTXIQKUROZCRC-UHFFFAOYSA-N	188.314	4.217	0	40	AIAB	in-vitro
C1=C(CCc2ccccc2)CCCC1	1646267	APWDPJUVRJERLI-UHFFFAOYSA-N	186.298	4.120	0	40	AIAB	
C1=CCCC=CCCCC=CC1	2012784	STFWPHPXWOGRGD-UHFFFAOYSA-N	162.276	4.009	0	40	AIAB	
c1ccc(-c2cccc(C3CC3)c2)cc1	1239467770	KGZZQIMMUYAYOR-UHFFFAOYSA-N	194.277	4.231	0	40	AIAB	
Cc1ccc([C@@H]2CCC[C@H](C)C2)cc1	149078916	HQRUEACCYJTBAV-GXTWGEPZSA-N	188.314	4.289	0	40	AIAB	
CC(C)(C)c1ccc2sccc2c1	34402887	PIEDRQBNWAWCDI-UHFFFAOYSA-N	190.311	4.199	0	40	AIAB	
O/C1=C\CCCCCCC/C(O)=C\C1	104111558	UKAYQTCBKYYMFN-OMCDNRFESA-N	196.290	4.005	0	40	AIAB	
Clc1cccc(C2=CCCCC2)c1	1715566	PIIWSGZHUAYPQP-UHFFFAOYSA-N	192.689	4.297	0	40	AIAB	
CC(C)(C)c1ccc(C(C)(C)C)s1	1676262	ISYGRXKYALZEIS-UHFFFAOYSA-N	196.359	4.343	0	40	AIAB	
Clc1cc2ccccc2cc1Cl	2038949	SKGXUFZRYNGFJS-UHFFFAOYSA-N	197.064	4.147	0	40	AIAB	
CCCCCCC(F)(Cl)Cl	2530833	NWXOCTRNGMJBBD-UHFFFAOYSA-N	187.085	4.058	0	40	AIAB	
CC(C)(C)CC(C)(C)c1ccccc1	95617634	CQMDBLRKZWOZIW-UHFFFAOYSA-N	190.330	4.400	0	40	AIAB	endogenous,in-man
Cc1cc2c(cc1C)[C@H](C)CC[C@@H]2C	95863170	TVGFYBXTNFMQCF-AOOOYVTPSA-N	188.314	4.304	0	40	AIAB	
c1ccc(-c2coc3ccccc23)cc1	5491235	SSYBGLWXGRWEFE-UHFFFAOYSA-N	194.233	4.100	0	40	AIAB	
CCCC[C@H](CC)C(=O)CCC(C)C	167961319	YPSDDVXZMBYAQP-LBPRGKRZSA-N	198.350	4.208	0	40	AIAB	
CC=C(CCCC)CCCC	1703768	AFYIJOZFEPOHLO-UHFFFAOYSA-N	154.297	4.313	0	40	AIAB	
CC1=CC=C(C)C2=C(C)C=CC(C)=C1C2	68568425	QAUJABVXBCKCDL-UHFFFAOYSA-N	198.309	4.486	0	40	AIAB	
Cc1ccc(C)c2c1oc1ccccc12	4991618	WXEUNMLLUKXQFI-UHFFFAOYSA-N	196.249	4.203	0	40	AIAB	
CCCC[Si](C)(C)CCCC	195762268	VKSYBGWRTXFORQ-UHFFFAOYSA-N	172.388	4.295	0	40	AIAB	
Cc1ccc2c(C)c(C)ccc2c1C	2583653	ONIJFQFZCKJNDH-UHFFFAOYSA-N	184.282	4.073	0	40	AIAB	
C1CC[C@@H]2CC[C@H]3CCCC[C@H]3[C@H]2C1	71788884	GNMCGMFNBARSIY-SYQHCUMBSA-N	192.346	4.393	0	40	AIAB	
CCC(c1ccccc1)c1ccccc1	2004059	BUZMJVBOGDBMGI-UHFFFAOYSA-N	196.293	4.229	0	40	AIAB	
Cc1ccc(C(F)F)c2ccccc12	66323202	HIAZKKZLEVLELB-UHFFFAOYSA-N	192.208	4.086	0	40	AIAB	
Cc1ccc([C@H]2CCC[C@H](C)C2)cc1	149079116	HQRUEACCYJTBAV-JSGCOSHPSA-N	188.314	4.289	0	40	AIAB	
C1=CC[C@@H](/C=C/[C@@H]2CC=CCC2)CC1	49942696	JLAKTYIHPZLLKX-MRUDHYOASA-N	188.314	4.255	0	40	AIAB	
CCCCOC[C@H](CC)CCCC	32155054	XIUZCZSOJYCCTG-GFCCVEGCSA-N	186.339	4.020	0	40	AIAB	in-vitro
CCCC1=Cc2cccc(Cl)c2C1	71241979	IDVNTDPVZHMJGI-UHFFFAOYSA-N	192.689	4.080	0	40	AIAB	
Cc1cccc2ccc(C(C)C)cc12	1705412	UZVVHZJKXPCUQU-UHFFFAOYSA-N	184.282	4.272	0	40	AIAB	
CCCC/C=C\[C@@H]1C=CCCC1	104186262	AEIPVORMMZTNMZ-OJIASSBASA-N	164.292	4.089	0	40	AIAB	
CCCCC(CCC)(CCC)CCN	1730875	VVBRUNKYROKVLB-UHFFFAOYSA-N	199.382	4.112	0	40	AIAB	
FCCCCCCCCCCF	2040786	ADWRJBGWKKLYBU-UHFFFAOYSA-N	178.266	4.046	0	40	AIAB	
Cc1ccc(C2CC2)c2ccccc12	144467990	OGDIQKNWIXUNRN-UHFFFAOYSA-N	182.266	4.026	0	40	AIAB	
Cc1cccc(C2CCCCC2)c1	75841140	ULBWADKCMNAMFJ-UHFFFAOYSA-N	174.287	4.043	0	40	AIAB	
c1ccc(-c2ccc(C3CC3)cc2)cc1	1506386	XXIZASFJSZDZDT-UHFFFAOYSA-N	194.277	4.231	0	40	AIAB	
CC(C)=C/C(C)=C\c1ccccc1	73633007	JNYUCBGTSGGRAV-BENRWUELSA-N	172.271	4.056	0	40	AIAB