smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C=CCCCCC[C@@H]1CCC[C@H]1C	1882188354	HEBGKQKZDRJLRP-CHWSQXEVSA-N	180.335	4.559	30	10	AJEE	
C=C(C)CCCCC[C@@H]1CC[C@@H](F)C1	2241941629	BPLWMGOXHCDKFI-CHWSQXEVSA-N	198.325	4.651	30	10	AJEE	
C=CCC[C@H](C)CCCCCCC	59699621	JTROPRBAFVLIGH-ZDUSSCGKSA-N	182.351	4.949	30	10	AJEE	
C=C(C)C[C@@H]1C[C@H](C)CC[C@H]1C(C)C	104478203	AKIXZEDXQPJOBG-MCIONIFRSA-N	194.362	4.661	30	10	AJEE	
C=C(C[C@@H]1C=CCCCC1)C(C)(C)C	1925815873	AQHVOPDYZMAAMT-CYBMUJFWSA-N	192.346	4.725	30	10	AJEE	
C=C1CC(C[C@H]2CCC[C@H](CC)C2)C1	1885761018	GZMITXMDTKYAJE-STQMWFEESA-N	192.346	4.559	30	10	AJEE	
C=C1C[C@H]1CC[C@@H]1CCCC(C)(C)C1	1902494655	DGKCFQAUVXIECR-QWHCGFSZSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CC1=CC[C@@H](C(C)(C)C)CC1	1885638856	KSGHYDRVDBDMGI-CYBMUJFWSA-N	192.346	4.725	30	10	AJEE	
C=CCCCC[C@@H]1CC[C@@H](C)[C@@H](C)C1	1885305022	FSEKZNHTTSBHMF-HZSPNIEDSA-N	194.362	4.805	30	10	AJEE	
C=CCCC1=CC[C@@H](C(C)(C)C)CC1	1885640070	YUCMSHWIZFCVTO-CYBMUJFWSA-N	192.346	4.725	30	10	AJEE	
C=CCC(CC=C)CC(CC)CC	1888195482	MLNFIIXHZCOLGN-UHFFFAOYSA-N	180.335	4.581	30	10	AJEE	
CCC[C@H](CC)CC(C#N)(CC)CC	1893772799	GIJBYMSGWZFSNN-LBPRGKRZSA-N	195.350	4.533	30	10	AJEE	
C=C1C[C@@H]1CC[C@@H](CC)CCCC	1954410017	NQWFGYRAZPISTI-STQMWFEESA-N	180.335	4.559	30	10	AJEE	
C=CC1(CC[C@H]2CCC[C@H]2C)CCC1	1956542856	AYTMBNZXDDJZQC-CHWSQXEVSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCCC1CC(C(C)C)C1	2241941068	ICWWTVQCXFZSCC-UHFFFAOYSA-N	194.362	4.805	30	10	AJEE	
C=C(C)CCCC[C@H]1CCC[C@H](C)C1	2241946298	FMRJWGDBBIKFSW-KBPBESRZSA-N	194.362	4.949	30	10	AJEE	
C=CC1(C[C@H]2CCC(C)(C)C2)CCC1	1956540336	GLYNHICRPHHNIZ-LBPRGKRZSA-N	192.346	4.559	30	10	AJEE	
C=CCCCC1C[C@H]2CCC[C@@H](C1)C2	2209449840	XSUQUGIGZMADAO-AGUYFDCRSA-N	192.346	4.559	30	10	AJEE	
CCC[C@@H](CC)C[C@](C)(C#N)CCC	1893818175	LYNDRIBRQKWHQS-CHWSQXEVSA-N	195.350	4.533	30	10	AJEE	
C=CCCCC[C@@H]1CCCC[C@H]1CC	1885305371	JTFDKQUQECIRME-ZIAGYGMSSA-N	194.362	4.949	30	10	AJEE	
CCCCCC/C=C/CCCN=[N+]=[N-]	138976758	VODKUSWMHZYDAC-BQYQJAHWSA-N	195.310	4.604	30	10	AJEE	
C=C(F)CC1=CC[C@H](C(C)(C)C)CC1	1885883760	PZIUFNJUUVLUNV-LBPRGKRZSA-N	196.309	4.632	30	10	AJEE	
C=CCC(CC=C)[C@@H]1CCC(C)(C)C1	1888198827	ROXXKDNCEYBUKT-CYBMUJFWSA-N	192.346	4.581	30	10	AJEE	
C=CCC(CC=C)C[C@@H](C)CCC	1888194614	AFORLFJLZHMHMQ-LBPRGKRZSA-N	180.335	4.581	30	10	AJEE	
C=C(CC)CC[C@@H]1CCCC(C)(C)C1	1902494665	DIMWZTZEMHGKAJ-ZDUSSCGKSA-N	194.362	4.949	30	10	AJEE	
C=CC[C@H](C)C[C@H]1CCCC(C)(C)C1	1902496935	NQQDEZXIIVUBAX-QWHCGFSZSA-N	194.362	4.805	30	10	AJEE	
C=CC[C@H](C)C[C@@H](C)CC(C)(C)C	715811535	DAUUWRGWHSZGGR-NWDGAFQWSA-N	182.351	4.661	30	10	AJEE	
C=C1C[C@@H]1CCC[C@@H]1CCC[C@@H](C)C1	2241283493	BYMCSDXAZGELAU-XBFCOCLRSA-N	192.346	4.559	30	10	AJEE	
C=C1C[C@@H]1CCCC(C(C)C)C(C)C	1887930080	GZLOPHHEVCRQJH-ZDUSSCGKSA-N	194.362	4.661	30	10	AJEE	
C=CCCCC1=CC[C@H](C(C)C)CC1	1885639612	TWFXCIDLMQQOLA-AWEZNQCLSA-N	192.346	4.725	30	10	AJEE	
CCC[C@@H](CC)C[C@@](C)(C#N)CCC	1893818176	LYNDRIBRQKWHQS-OLZOCXBDSA-N	195.350	4.533	30	10	AJEE	
C=C(CC)CC[C@@H](C)CC(C)(C)C	1954027278	TUVCFTFQBLNEDK-GFCCVEGCSA-N	182.351	4.805	30	10	AJEE	
C=CCCC[C@H]1C[C@@H]2CCC[C@H](C1)C2	2209449842	XSUQUGIGZMADAO-ZSOGYDGISA-N	192.346	4.559	30	10	AJEE	
CCCCCCCCC/C=C/Cl	137506828	KSWQCTDANYDRPR-ZHACJKMWSA-N	188.742	4.880	30	10	AJEE	
C=CCCC[C@@H]1C[C@H]2CCC[C@H]1CC2	1888298972	SFALGVSXUKKCAJ-MELADBBJSA-N	192.346	4.559	30	10	AJEE	
C=C(CC)CC[C@H]1CC[C@H](CC)CC1	1889715928	YXMMGILLJAMPNF-HDJSIYSDSA-N	194.362	4.949	30	10	AJEE	
C=CCCCCC[C@H](C)C(C)(C)C	1882189283	RRYNERCQULLYGR-LBPRGKRZSA-N	182.351	4.805	30	10	AJEE	
C=CCC[C@H](C)CC(C(C)C)C(C)C	1887920317	AEPYEYXWMFYABG-ZDUSSCGKSA-N	196.378	4.907	30	10	AJEE	
C=C1C[C@@H]1CC[C@H]1CCCC(C)(C)C1	1902494654	DGKCFQAUVXIECR-OLZOCXBDSA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@H](C)[C@H]1CCC[C@@H](CC)C1	1955219044	ALSIHSMACQDFTJ-MJBXVCDLSA-N	194.362	4.805	30	10	AJEE	
CCC(C#N)(CC)CCCC(C)(C)C	1956203414	JSNKGAFGLIJABX-UHFFFAOYSA-N	195.350	4.533	30	10	AJEE	
C=CCCC[C@@H]1CCCC[C@H]1CC	404473428	TXLZUTFDHLWMMF-CHWSQXEVSA-N	180.335	4.559	30	10	AJEE	
C=C(Cl)CC1=CC[C@H](C(C)C)CC1	1882331273	GNXUWLJUBQQVSJ-LBPRGKRZSA-N	198.737	4.512	30	10	AJEE	
C=CCC(CC=C)C[C@H](C)C(C)(C)C	1888182813	FKVUWAKPDRFJHI-LBPRGKRZSA-N	194.362	4.827	30	10	AJEE	
C=CCC(CC=C)C[C@@H](C)CC(C)C	1888183985	YLPMQKLWDLPILZ-ZDUSSCGKSA-N	194.362	4.827	30	10	AJEE	
C=C(O)CCCCCCCCCC	140097860	NUKJGBHNBUMOMK-UHFFFAOYSA-N	184.323	4.589	30	10	AJEE	
C=CC1(C[C@@H]2CCC[C@@H](C)C2)CCC1	1956544025	FCBUIGJOFDKFRR-CHWSQXEVSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCC[C@@H]1CCC[C@H]1C	2241941227	NHKQIKJFSFXDHV-CHWSQXEVSA-N	180.335	4.559	30	10	AJEE	
CCCCCCCCC1=CC=C=C[CH-]1	575154919	YXXJJBUOCQEXDO-UHFFFAOYSA-N	189.322	4.593	30	10	AJEE	
C=CCC[C@@H](C)C[C@H](CC)CCC	1893794185	ATSNLZFGURWPRD-CHWSQXEVSA-N	182.351	4.805	30	10	AJEE	
CCCCCCCC/C=C\N=[N+]=[N-]	207951225	XNOHBNDTILVGEI-KTKRTIGZSA-N	181.283	4.561	30	10	AJEE	
CCCCCCCC=C(C)CC	1888060222	BNFCIDFHWFDEAB-UHFFFAOYSA-N	168.324	4.703	30	10	AJEE	
C=CCC[C@@H](C)C1CC(C(C)(C)C)C1	1956474324	SECOJOWOLZHYME-PNESKVBLSA-N	194.362	4.661	30	10	AJEE	
C=C(C)CCCC[C@@H]1CCC[C@@H]1C	2241941229	NHKQIKJFSFXDHV-QWHCGFSZSA-N	180.335	4.559	30	10	AJEE	
C=CCCCCC1=CC[C@@H](CC)CC1	1885639288	PAWMMWVZIQANNY-CYBMUJFWSA-N	192.346	4.869	30	10	AJEE	
C=CC1(C[C@H](C)[C@H](C)C(C)C)CCC1	1888937320	PBXDAQBBTQQZFU-QWHCGFSZSA-N	194.362	4.661	30	10	AJEE	
C=CCC[C@@H](C)CC1CCC(F)CC1	1955240438	BWSQEEPBIDWVOV-PNESKVBLSA-N	198.325	4.507	30	10	AJEE	
C=C(C)CCCCC[C@H]1CC[C@@H](C)C1	2241941338	QSWBFWGXQFLXTC-KGLIPLIRSA-N	194.362	4.949	30	10	AJEE	
C=CC[C@H](C)CC1C[C@@H](C)C[C@H](C)C1	1929816948	AHGMWPLUZJJPFB-AVGNSLFASA-N	194.362	4.661	30	10	AJEE	
C=CCCC[C@H](C)CCCC(C)C	90735754	GXLVWIPRSZUXPM-ZDUSSCGKSA-N	182.351	4.805	30	10	AJEE	
C=CCC(CC=C)CC(C)(C)CC	1888195236	JFLDGWBDNWBKBL-UHFFFAOYSA-N	180.335	4.581	30	10	AJEE	
C=CCCCC[C@H](C)[C@@H](C)C(C)C	1889009434	DTHFDDLTFCARGR-STQMWFEESA-N	182.351	4.661	30	10	AJEE	
CCCCCCC/C(Cl)=C\Cl	77944780	ATDIOZCSEWPFRP-CMDGGOBGSA-N	195.133	4.666	30	10	AJEE	
C=CCCCCC1CCCCCC1	1882187958	BQKAYSJLZVDFGS-UHFFFAOYSA-N	180.335	4.703	30	10	AJEE	
C=C1C[C@@H]1CC[C@@H](C)C1CCCCC1	1955315319	FYBZXAWZPJRPDC-RISCZKNCSA-N	192.346	4.559	30	10	AJEE	
C=C1CC(CC2=CCCCCCC2)C1	1885750793	DBBVUWMMFLPXDJ-UHFFFAOYSA-N	190.330	4.623	30	10	AJEE	
C=CCC[C@H](C)C[C@@H](C)C(C)(C)C	1954376868	UISDWZKHAYZZNY-NWDGAFQWSA-N	182.351	4.661	30	10	AJEE	
CCCC[C@@](C#N)(CC)CC(C)(C)C	1956204000	PLKOCPSDNOXYOJ-ZDUSSCGKSA-N	195.350	4.533	30	10	AJEE	
C=C(C)CCCC[C@H]1CCCC[C@@H]1F	2241951268	ZZOBYNVXOPPFOA-STQMWFEESA-N	198.325	4.651	30	10	AJEE	
CCCCCC/C=C\c1cccs1	117759560	FWFLDHYCTYBCAX-CLFYSBASSA-N	194.343	4.732	30	10	AJEE	
C=CC[C@@H](C)CC1CCC(CC)CC1	1889715729	XBEBAWBPQNDUNV-IYXRBSQSSA-N	194.362	4.805	30	10	AJEE	
C=C1/C=C/CCCCCCCCC1	59471334	ZZNQZXWGOHKUGE-PKNBQFBNSA-N	178.319	4.623	30	10	AJEE	
C=CCCC1CC(C)(C)CC(C)(C)C1	1902494648	DEGOXRYNHSOYMB-UHFFFAOYSA-N	194.362	4.805	30	10	AJEE	
C=C(CC)CCC[C@H]1CCC(C)(C)C1	1892860743	MYVCLHOBKYWRIN-ZDUSSCGKSA-N	194.362	4.949	30	10	AJEE	
CCCCCCC/C=C/C=C/C=C\O	308632159	VQKYGYWXJWMPEU-GUYOLSOBSA-N	194.318	4.531	30	10	AJEE	
C=CCCCCCC1CCC(C)CC1	1885305662	MWECNOPJBWTERB-UHFFFAOYSA-N	194.362	4.949	30	10	AJEE	
C=C(C)CCCCC[C@H]1CCC[C@@H]1C	2241951051	WTTOVXHGROCSTE-KBPBESRZSA-N	194.362	4.949	30	10	AJEE	
C=CCC(CC=C)CCCC(C)(C)C	1888195390	LCGZDSMAAZYUFY-UHFFFAOYSA-N	194.362	4.971	30	10	AJEE	
CCCCCCCCCC[C@H](C)F	107260472	FBCUDWSGTMPPHC-LBPRGKRZSA-N	188.330	4.875	30	10	AJEE	
C=C(CC)CC1CC2(C1)CC(C)(C)C2	1886165706	BGASQXRZOLATSR-UHFFFAOYSA-N	192.346	4.559	30	10	AJEE	
C=C1C[C@@H]1CCC1CCC(C)(C)CC1	1955317360	VQMKUQCHFSKEFZ-ZDUSSCGKSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCCC(C)(C)CC	2241950607	QAJAZFBWTNRGNC-UHFFFAOYSA-N	168.324	4.559	30	10	AJEE	
C=CCCCCC[C@@H]1CC[C@H](C)C1	1882188945	OBQZDTSITWIYQG-QWHCGFSZSA-N	180.335	4.559	30	10	AJEE	
CCCC[C@@H](CC)C[C@@](C)(C#N)CC	83775819	GCEHKRJLZHBEFP-OLZOCXBDSA-N	195.350	4.533	30	10	AJEE	
C=C(CC)CCC12CCC(CC1)CC2	1886469957	CEBIUBJEKZHAOG-UHFFFAOYSA-N	192.346	4.703	30	10	AJEE	
C=CCC(CC=C)[C@H](C)CCC(C)C	1888183192	KZIMMCIDLJQCCX-CYBMUJFWSA-N	194.362	4.827	30	10	AJEE	
C=CCCCC[C@H](CC)CCCC	404468224	OINFAQIMNIZGSA-CYBMUJFWSA-N	182.351	4.949	30	10	AJEE	
C=C1CC(C[C@@H]2CCCC[C@@H]2CC)C1	1885761058	HQSVBHFPOOIBMN-KBPBESRZSA-N	192.346	4.559	30	10	AJEE	
C=CCC(CC=C)CC1(C)CCCC1	1888195825	RCFLNENPBGNWFG-UHFFFAOYSA-N	192.346	4.725	30	10	AJEE	
C=CCC[C@@H](C)CCC1CCCC1	1954374004	VIWMNFWZSNPJIJ-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=C(CC)CC[C@H](CC)CCC	230488387	JIPCOICCRNLSSW-GFCCVEGCSA-N	168.324	4.559	30	10	AJEE	
C=C1CC(CC[C@H]2CCC[C@H](C)C2)C1	1885762340	YDPNJXIRTUKFFW-WCQYABFASA-N	192.346	4.559	30	10	AJEE	
C=C(CC)C[C@H]1CCCC(C)(C)C1	1954022563	JNFNQQQEJQCIFO-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=CCCCCC[C@@H](C)C(C)(C)C	1882189281	RRYNERCQULLYGR-GFCCVEGCSA-N	182.351	4.805	30	10	AJEE	
C=CCC[C@H](C)[C@@H]1CCCC(C)(C)C1	1956135671	QCCJQAHJIONGTD-QWHCGFSZSA-N	194.362	4.805	30	10	AJEE	
C=CCC[C@H](C)[C@H](C)[C@@H](C)C(C)C	1888936270	KWNKZYRXSMYXCH-AVGNSLFASA-N	182.351	4.517	30	10	AJEE	
C=C1C[C@@H]1CC[C@H](CC)CCCC	1954410015	NQWFGYRAZPISTI-OLZOCXBDSA-N	180.335	4.559	30	10	AJEE	
C=CCCCCC1=CCC(C)(C)CC1	1885638209	DDBBMGHMLPBEFT-UHFFFAOYSA-N	192.346	4.869	30	10	AJEE	
C=CCCCCC1[C@@H]2CCCCC[C@@H]12	1885310628	YYFBDWAYEDATDK-KBPBESRZSA-N	192.346	4.559	30	10	AJEE	
C=C1CC(CC[C@H]2CCC(C)(C)C2)C1	1891159907	JKZMNTDXGMOWHF-LBPRGKRZSA-N	192.346	4.559	30	10	AJEE	
CCCCCCC=CC#CC(C)(C)C	2241581502	ZDJUMQVCRNEGJK-UHFFFAOYSA-N	192.346	4.563	30	10	AJEE	
C=CCC[C@@H]1CC[C@@H]2CCCC[C@@H]2C1	2210031810	GXUBINULALGKFI-HZSPNIEDSA-N	192.346	4.559	30	10	AJEE	
C=C1C[C@H](C)C[C@@H](C[C@H](C)B(C)C)C1	256479250	FHNQJMBZRAETCA-AVGNSLFASA-N	192.155	4.513	30	10	AJEE	
CCCC[C@](C#N)(CC)CC(C)(C)C	1956203999	PLKOCPSDNOXYOJ-CYBMUJFWSA-N	195.350	4.533	30	10	AJEE	
C=CCCCC[C@@H]1CCC[C@@H](CC)C1	1885305764	OBUVDEKUYQFFHD-ZIAGYGMSSA-N	194.362	4.949	30	10	AJEE	
C=CC1(CCCCC(C)(C)C)CCC1	1956543447	CNENDTBFOQVNTG-UHFFFAOYSA-N	194.362	4.949	30	10	AJEE	
C=CCC(CC=C)C[C@H]1CCC[C@H]1C	1888182784	FBYZAQVUOHOHBG-TZMCWYRMSA-N	192.346	4.581	30	10	AJEE	
C=C(C)CCCCC1C(C)(C)C1(C)C	2241941098	IZTYEUOYVLEORG-UHFFFAOYSA-N	194.362	4.805	30	10	AJEE	
CCCCCCCC1CCCC1	111344784	BOFNAOHMSHEKQL-UHFFFAOYSA-N	168.324	4.537	30	10	AJEE	
CCCCCCCC[C@@H]1C=CCC1	78239648	SYEHHBWQHNEFBN-CYBMUJFWSA-N	180.335	4.703	30	10	AJEE	
C=C1CC(CC[C@H](C)CC(C)(C)C)C1	1885758994	GNFQPVQMBYTFRC-NSHDSACASA-N	194.362	4.805	30	10	AJEE	
C=C1CC(CC[C@@H]2CCC[C@H](C)C2)C1	1885762338	YDPNJXIRTUKFFW-AAEUAGOBSA-N	192.346	4.559	30	10	AJEE	
C=CC1(C[C@H]2CCCC[C@@H]2C)CCC1	1956542521	CJIVOVXFHVVLES-QWHCGFSZSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCC[C@H]1CCC[C@@H](C)C1	2241285277	ZCDOWNLDGKUPLJ-OLZOCXBDSA-N	180.335	4.559	30	10	AJEE	
C=CC1(C[C@H](C)CCC(C)C)CCC1	1956547815	QFKSYGAWDUHTTD-CYBMUJFWSA-N	194.362	4.805	30	10	AJEE	
C=C1CC(CCCCC(C)(C)C)C1	1882382359	UWAPEXCWJNEJKZ-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@H](C)C[C@H](C)CC(C)C	1954371587	FVBNLEHCWQGKDO-QWHCGFSZSA-N	182.351	4.661	30	10	AJEE	
C=C(C)CCCCC[C@@H](C)CC	168249673	DOPPHBMPNMHXPR-LBPRGKRZSA-N	168.324	4.559	30	10	AJEE	
CCCCCCC[C@@H](C)CCC	111338606	KNMXZGDUJVOTOC-LBPRGKRZSA-N	170.340	4.783	30	10	AJEE	in-vitro
C=CCCCCC[C@@H](CC)CCC	231449714	MEANYEGGTOQOSK-ZDUSSCGKSA-N	182.351	4.949	30	10	AJEE	
C=CCCCCC[C@@H]1CCC(C)(C)C1	1890680097	UCZYMUQIDWZMDZ-CYBMUJFWSA-N	194.362	4.949	30	10	AJEE	
C=C(C(C)C)[C@H](CC)[C@@H](C)C(C)C	697489115	QJCMUMKEEGPMPM-STQMWFEESA-N	182.351	4.517	30	10	AJEE	
C=CCC[C@@H](C)C[C@@H]1CCC(C)(C)C1	1891121555	UUMAYSHCQJMWNN-OLZOCXBDSA-N	194.362	4.805	30	10	AJEE	
C=CC[C@H](C)CC[C@@H]1CCC(C)(C)C1	1892859928	DAVVDJWJKFEPSH-QWHCGFSZSA-N	194.362	4.805	30	10	AJEE	
C=CC[C@H](C)CC[C@H]1CCC(C)(C)C1	1892859929	DAVVDJWJKFEPSH-STQMWFEESA-N	194.362	4.805	30	10	AJEE	
C=C1C[C@@H](C[C@@H](C)B(C)C)C[C@@H](C)C1	256479255	FHNQJMBZRAETCA-YNEHKIRRSA-N	192.155	4.513	30	10	AJEE	
C=C(C)CCCCC1=CC[C@@H](C)CC1	2241938504	QXSDLABKPSRIAT-CYBMUJFWSA-N	192.346	4.869	30	10	AJEE	
C=CC[C@H](C)[C@@H]1CCC2(CCCC2)C1	1955040409	MZRSQTLRDGJZIH-QWHCGFSZSA-N	192.346	4.559	30	10	AJEE	
C=CCC(CC=C)C(C)(CC)CC	1888194836	DJWJAYUNABETMZ-UHFFFAOYSA-N	180.335	4.581	30	10	AJEE	
C=C(C)CCCCCC(C)(C)CC	2241941970	NRXMJPAECTUWNS-UHFFFAOYSA-N	182.351	4.949	30	10	AJEE	
C=CCCCCC1CC2(CC(C)C2)C1	2241375125	HEXCACQNDLYVGW-UHFFFAOYSA-N	192.346	4.559	30	10	AJEE	
C=C1CC(CCC(C(C)C)C(C)C)C1	1887875274	HEMKJNACSRAGNK-UHFFFAOYSA-N	194.362	4.661	30	10	AJEE	
C=C1CC(CC[C@@H](CC)CCC)C1	1893786133	TWBWDHWNIKHLLT-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=C(CC)C[C@@H]1CCC[C@H](CC)C1	1954022341	GGTVJKGFRNSCSM-STQMWFEESA-N	180.335	4.559	30	10	AJEE	
C=C[C@H](C)/C(=C\Cl)C1CCCCC1	384132980	BDBFZOXMIDHWGY-LZAIMSLLSA-N	198.737	4.512	30	10	AJEE	
C=CCCCC1=CCCCCCC1	404470463	QEVMEONWRXHVIF-UHFFFAOYSA-N	178.319	4.623	30	10	AJEE	
CCCC[C@](C#N)(CC)CCC(C)C	1956203649	LVNSOHUQPBXFLP-CYBMUJFWSA-N	195.350	4.533	30	10	AJEE	
CCCCCC/C=C\CCCN=[N+]=[N-]	220690330	VODKUSWMHZYDAC-FPLPWBNLSA-N	195.310	4.604	30	10	AJEE	
C=CCCCC[C@H](C)CC(C)(C)C	703898455	OLVDSVMTKGVWKB-LBPRGKRZSA-N	182.351	4.805	30	10	AJEE	
C=CCCCC[C@H]1CCCC[C@@H]1C	1882189016	OXKCGLOLEMHNSA-STQMWFEESA-N	180.335	4.559	30	10	AJEE	
CCCCCCC[C@@H]1C=CCCC1	82226951	GPEVHZAJZYGTGA-CYBMUJFWSA-N	180.335	4.703	30	10	AJEE	
C=CC1(CC(C)(CC)CC)CCC1	1953899433	IHRHJUSHJSCLAX-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=CC[C@@H](C)[C@H]1CCC2(CCCC2)C1	1955040408	MZRSQTLRDGJZIH-OLZOCXBDSA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@@H](C)CC12CCC(CC1)C2	1886469723	ACINXOJYZXOEFR-IYXRBSQSSA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@@H](C)C[C@@H](C)CC(C)C	1954371584	FVBNLEHCWQGKDO-OLZOCXBDSA-N	182.351	4.661	30	10	AJEE	
C=CCC[C@@H](C)C1=CC[C@@H](CC)CC1	1885639644	UFJYHULTRIMBQX-CHWSQXEVSA-N	192.346	4.725	30	10	AJEE	
CCCCC[C@](C#N)(CC)CCCC	1956204291	SHSDIICSZRTYDZ-ZDUSSCGKSA-N	195.350	4.677	30	10	AJEE	
C=CC[C@H](C)CC12CCC(CC1)CC2	1886472218	ZWMKRTBDVLESKZ-HSBZDZAISA-N	192.346	4.559	30	10	AJEE	
C=CCC(C)(C)CCCCCCC	101106840	RFAHZDSFDNFJMG-UHFFFAOYSA-N	182.351	4.949	30	10	AJEE	
C=CCCCCCC1(C)CCCC1	1882188044	CSKVUIFWZPJZIM-UHFFFAOYSA-N	180.335	4.703	30	10	AJEE	
C=CCC(CC=C)[C@H]1CCC(C)(C)C1	1888198828	ROXXKDNCEYBUKT-ZDUSSCGKSA-N	192.346	4.581	30	10	AJEE	
C=CCC(CC=C)CC(C)(C)C(C)C	1888183644	SJMVJOHVGRSOHO-UHFFFAOYSA-N	194.362	4.827	30	10	AJEE	
C=CCC[C@H](C)CCC1CCCCC1	1955219439	DLOVKGNOVKBUFO-ZDUSSCGKSA-N	194.362	4.949	30	10	AJEE	
C=CC[C@@H](C)C[C@H](CC)CCCC	715795983	LQPTXOKFASEGAG-CHWSQXEVSA-N	182.351	4.805	30	10	AJEE	
C=CC1(CCCC2CCCC2)CCC1	1956548639	WTIOFIFSAUPUQY-UHFFFAOYSA-N	192.346	4.703	30	10	AJEE	
C=C(C)CCCCC1CC(C)(C)C1	2241941069	ICXKPJBGSHAIGG-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=CCCCC[C@@H]1CCC(C)(C)C1	1882188954	ODPOZUFWOIMSAL-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=CCCCCCCCC(C)C	96328217	AQLBDEAOQUJAIE-UHFFFAOYSA-N	168.324	4.559	30	10	AJEE	
C=C1CC(CCCC2CCCCC2)C1	1885762313	XUHGONNYSULKHJ-UHFFFAOYSA-N	192.346	4.703	30	10	AJEE	
C=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@H](C)C1	1955220300	MJDKXDOAPIEQLJ-IGQOVBAYSA-N	194.362	4.661	30	10	AJEE	
C=C(C)CCCCC[C@H]1CC[C@H](F)C1	2241941632	BPLWMGOXHCDKFI-STQMWFEESA-N	198.325	4.651	30	10	AJEE	
C=C[C@@H]1CC=CCCCCCCCC1	256880857	OEPDAAGQKSPQFI-CQSZACIVSA-N	192.346	4.869	30	10	AJEE	
C=CCCCCC[C@H]1CCC(C)(C)C1	1890680098	UCZYMUQIDWZMDZ-ZDUSSCGKSA-N	194.362	4.949	30	10	AJEE	
C=CCCCC[C@H]1C[C@@H]2CCC[C@@H]2C1	1886165086	UPHAGRJOKUEXJW-ZSOGYDGISA-N	192.346	4.559	30	10	AJEE	
C=C1CC(CCCCCCCC)C1	1882381976	PRHALJLYTSJHAI-UHFFFAOYSA-N	180.335	4.703	30	10	AJEE	
C=CCC[C@H](C)C[C@H](CC)CCC	1893794190	ATSNLZFGURWPRD-QWHCGFSZSA-N	182.351	4.805	30	10	AJEE	
CCCCCC/C=C/C=C/C=C\Cl	214688811	ZSCHXIULKWXZKC-CPIUXLSQSA-N	198.737	4.822	30	10	AJEE	
C=CCCCCC1CCC(C)(C)CC1	404487597	MNBWGLKNEGRQMO-UHFFFAOYSA-N	194.362	4.949	30	10	AJEE	
C=CCC(CC=C)C[C@@H]1CCC[C@H]1C	1888182783	FBYZAQVUOHOHBG-OCCSQVGLSA-N	192.346	4.581	30	10	AJEE	
C=C(CC)C[C@@H]1CCCC(C)(C)C1	1954022564	JNFNQQQEJQCIFO-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=CCCC[C@H]1CCCC[C@@H]1CC	404473433	TXLZUTFDHLWMMF-STQMWFEESA-N	180.335	4.559	30	10	AJEE	
C=CCCCCC=C1CCCCC1	1882182866	PKVSLDZQFCVUOS-UHFFFAOYSA-N	178.319	4.623	30	10	AJEE	
C=CCCCC[C@@H](C)[C@H](C)C(C)C	1889009431	DTHFDDLTFCARGR-CHWSQXEVSA-N	182.351	4.661	30	10	AJEE	
C=CCC(CC=C)C[C@H](CC)CCC	1893799133	YTMYOMPDFUOSNS-CYBMUJFWSA-N	194.362	4.971	30	10	AJEE	
C=CCCCC[C@H]1CCCC(C)(C)C1	1885306109	RUMUQCRSMNLMNT-ZDUSSCGKSA-N	194.362	4.949	30	10	AJEE	
C=CCCC[C@H]1CC[C@H](CC)CC1	1883222552	DMZONIJKMKYMGP-JOCQHMNTSA-N	180.335	4.559	30	10	AJEE	
C=C(CC)CCCCCCCC	70451096	KOGYHNNTUZDGRV-UHFFFAOYSA-N	168.324	4.703	30	10	AJEE	biogenic,in-vitro
CCCCCCCC[C@H]1C=CCC1	78239646	SYEHHBWQHNEFBN-ZDUSSCGKSA-N	180.335	4.703	30	10	AJEE	
C=C(CC)CC[C@@H](C)c1ccccc1	1956838734	AADANKFLHYESRU-CYBMUJFWSA-N	188.314	4.537	30	10	AJEE	
C=CCCCCC[C@H](C)CC(C)C	138574202	YRSQTTRBRRUPGF-ZDUSSCGKSA-N	182.351	4.805	30	10	AJEE	
C=CCC(CC=C)[C@@H]1CCCC[C@@H]1C	1888195400	LGFINFQFNFRZRP-GXTWGEPZSA-N	192.346	4.581	30	10	AJEE	
C=C(C)CC[C@H]1C[C@H]2CCC[C@H]1CC2	1888298296	MMTXJWSROAVJNS-IHRRRGAJSA-N	192.346	4.559	30	10	AJEE	
C=C[C@@H]1C/C=C/CCCCCCCC1	149832915	OEPDAAGQKSPQFI-QSYFUGGGSA-N	192.346	4.869	30	10	AJEE	
C=CCC[C@H](C)[C@@H]1C[C@@H](C)C[C@@H](C)C1	1955219010	AHPFHKIFCNSEEQ-RFQIPJPRSA-N	194.362	4.661	30	10	AJEE	
CCCC[C@H](CC)C[C@@](C)(C#N)CC	83775820	GCEHKRJLZHBEFP-STQMWFEESA-N	195.350	4.533	30	10	AJEE	
C=CCCCCC1=CC[C@H](CC)CC1	1885639289	PAWMMWVZIQANNY-ZDUSSCGKSA-N	192.346	4.869	30	10	AJEE	
C=CCC(CC=C)C[C@H]1CC[C@H](C)C1	1888183751	UOZFSAIAPUEODK-JSGCOSHPSA-N	192.346	4.581	30	10	AJEE	
C=CCCCCC[C@H]1CCC[C@H](C)C1	1885306522	XLIMVZWEIAQDMN-KBPBESRZSA-N	194.362	4.949	30	10	AJEE	
C=CCC[C@H](C)C[C@H]1CCC(C)(C)C1	1891121558	UUMAYSHCQJMWNN-QWHCGFSZSA-N	194.362	4.805	30	10	AJEE	
CC[C@@](C)(C#N)CCCCCC(C)C	383284774	PUMKPTQUPKFBGI-CYBMUJFWSA-N	195.350	4.533	30	10	AJEE	
CCCCCCCCCC[C@@H](C)F	107260469	FBCUDWSGTMPPHC-GFCCVEGCSA-N	188.330	4.875	30	10	AJEE	
C#CCCCCCCCC(C)=C(C)C	718697202	CNQFVAAXCGHCHA-UHFFFAOYSA-N	192.346	4.707	30	10	AJEE	
C=CCC[C@H](C)CCC(C)(C)CC	1954376587	RHURGYZAUYFNSJ-LBPRGKRZSA-N	182.351	4.805	30	10	AJEE	
C=C(C)CCCC[C@H]1CCC[C@H]1C	2241941228	NHKQIKJFSFXDHV-OLZOCXBDSA-N	180.335	4.559	30	10	AJEE	
C=C[C@H]1C/C=C/CCCCCCCC1	149832723	OEPDAAGQKSPQFI-PLWJUESGSA-N	192.346	4.869	30	10	AJEE	
C=CCC[C@H](C)C1=CC[C@H](CC)CC1	1885639647	UFJYHULTRIMBQX-STQMWFEESA-N	192.346	4.725	30	10	AJEE	
C=CCC(CC=C)C[C@@H]1CC[C@@H](C)C1	1888183753	UOZFSAIAPUEODK-TZMCWYRMSA-N	192.346	4.581	30	10	AJEE	
C=C(C)CC[C@H]1CCCC(C)(C)C1	1884058166	WUKFOXGREXDJBL-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@@H](C)C[C@@H](CC)CCC	1893794187	ATSNLZFGURWPRD-OLZOCXBDSA-N	182.351	4.805	30	10	AJEE	
CCCCCCCCC=C(F)F	137045634	BKZPWIFVSVSRGM-UHFFFAOYSA-N	176.250	4.517	30	10	AJEE	
C=C(C)CC[C@H]1CC[C@H](CCC)CC1	1889714274	KTLUYNRIAVZEDV-HDJSIYSDSA-N	194.362	4.949	30	10	AJEE	
C=CCCCCC[C@H]1CCC[C@H]1C	1882188355	HEBGKQKZDRJLRP-OLZOCXBDSA-N	180.335	4.559	30	10	AJEE	
C=CCCCC[C@@H]1[C@H]2CCCCC[C@H]21	1885310630	YYFBDWAYEDATDK-ZSOGYDGISA-N	192.346	4.559	30	10	AJEE	
C=CCC(CC=C)[C@H]1CCCC[C@@H]1C	1888195401	LGFINFQFNFRZRP-JSGCOSHPSA-N	192.346	4.581	30	10	AJEE	
CCCC[C@@](C)(C#N)C[C@H](C)CCC	1956203372	JJDHFTBSCPLXFN-CHWSQXEVSA-N	195.350	4.533	30	10	AJEE	
C=CCCCC[C@@H]1CC2CCC1CC2	821963635	QIAWFMZWINWCSK-JXQTWKCFSA-N	192.346	4.559	30	10	AJEE	
C=C(CC)CCC1CCC(C)(C)CC1	1956826836	ZXKWYYNJDNEZEJ-UHFFFAOYSA-N	194.362	4.949	30	10	AJEE	
C=CC1(CC[C@@H](C)CCC)CCC1	1953897354	HOSSZNZGNBCKGI-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=CCCCC[C@H]1CCCC[C@@H]1CC	1885305368	JTFDKQUQECIRME-KBPBESRZSA-N	194.362	4.949	30	10	AJEE	
C=CCCCCC12CCC(CC1)CC2	1886473194	NGTKUYSXYZFTFW-UHFFFAOYSA-N	192.346	4.703	30	10	AJEE	
C=CC[C@H](C)CC1C[C@H](C)C[C@@H](C)C1	1929816951	AHGMWPLUZJJPFB-YNEHKIRRSA-N	194.362	4.661	30	10	AJEE	
C=CCC[C@@H](C)C[C@@H](C)C(C)(C)C	1954376870	UISDWZKHAYZZNY-VXGBXAGGSA-N	182.351	4.661	30	10	AJEE	
C=C(CC(C)(C)C)[C@@H](C)CCCC	95828765	SPUFGRPBHHIBIE-NSHDSACASA-N	182.351	4.805	30	10	AJEE	
C=C1CC(CC[C@H]2CC[C@H](C)CC2)C1	1889695765	DFTROQPVWGOYLW-AULYBMBSSA-N	192.346	4.559	30	10	AJEE	
C=CC1(CC[C@@H](CC)CCC)CCC1	1893815017	UFTHOPXDENKBHN-ZDUSSCGKSA-N	194.362	4.949	30	10	AJEE	
C=C(C)CCCC[C@H]1C[C@H]2CC[C@H]1C2	2241947075	XYXWYPACETUVSF-RDBSUJKOSA-N	192.346	4.559	30	10	AJEE	
C=C1C[C@@H]1CC[C@H](C)C1CCCCC1	1955315318	FYBZXAWZPJRPDC-FZMZJTMJSA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@@H](C)[C@@H]1C[C@@H](C)C[C@@H](C)C1	1955219011	AHPFHKIFCNSEEQ-RQJABVFESA-N	194.362	4.661	30	10	AJEE	
C=C(C)CCCC[C@@H]1CCCC[C@H]1F	2241951265	ZZOBYNVXOPPFOA-CHWSQXEVSA-N	198.325	4.651	30	10	AJEE	
CCCCC=CCCCCCC	2297749095	ZOKYTRIEIDWYSG-UHFFFAOYSA-N	168.324	4.703	30	10	AJEE	
C=COCCCCCCCCCCC	117319720	IOCKYAKQWNEQIY-UHFFFAOYSA-N	198.350	4.677	30	10	AJEE	
C=C(C)CC[C@@H]1C[C@H]2CCC[C@H]1CC2	1888298297	MMTXJWSROAVJNS-MELADBBJSA-N	192.346	4.559	30	10	AJEE	
CCCCCCCCC[C@H](C)N=[N+]=[N-]	196753800	ZOWAAVBHXMJDJE-NSHDSACASA-N	197.326	4.826	30	10	AJEE	
C=CC1(C2CCCCC2)CCCCC1	225520310	VMCCDGDHRKWRNT-UHFFFAOYSA-N	192.346	4.703	30	10	AJEE	
C=C1CC(C[C@H]2CCCC(C)(C)C2)C1	1885759224	JDMBOEUCPUZUQU-GFCCVEGCSA-N	192.346	4.559	30	10	AJEE	
CCC[C@](C)(C#N)CCC(CC)CC	1887776067	GDOVDQIEMYXWJM-ZDUSSCGKSA-N	195.350	4.533	30	10	AJEE	
C=C1C[C@@H]1CCC[C@@H]1CCC(C)(C)C1	1892860571	KUXXNPPRAYHYSY-OLZOCXBDSA-N	192.346	4.559	30	10	AJEE	
C=C1C[C@@H]1CC[C@H]1CC[C@H](CC)CC1	1889714640	NYERBFZURGUUIH-IHRRRGAJSA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@H](C)C1=CCC(C)(C)CC1	1885639228	OKOKYABNEBPBOF-LBPRGKRZSA-N	192.346	4.725	30	10	AJEE	
C=C(C)CCCC[C@@H](C)[C@@H](C)CC	2241941842	JOKOTYQQJVXIMU-QWHCGFSZSA-N	182.351	4.805	30	10	AJEE	
C=CC1(CC[C@H]2CC[C@@H](C)C2)CCC1	1956540337	GMHFJUIUBDNKGK-CHWSQXEVSA-N	192.346	4.559	30	10	AJEE	
C=C(C)[C@@H]1CCC(C)(C)C[C@H]1C(=C)C	140761334	MAARVJXYMLMANN-STQMWFEESA-N	192.346	4.581	30	10	AJEE	
C=CCCC[C@@H]1CCC[C@H](CC)C1	404449444	FKRRGGNNTPIBHO-QWHCGFSZSA-N	180.335	4.559	30	10	AJEE	
C=C(CC)CC[C@@H](CC)CCC	230488427	JIPCOICCRNLSSW-LBPRGKRZSA-N	168.324	4.559	30	10	AJEE	
C=C(CC)CCC1C[C@@H]2CCC[C@H]2C1	1886164779	REAYESQWDKYTRK-KBPBESRZSA-N	192.346	4.559	30	10	AJEE	
C=CCCCCC1CCC(C)CC1	404473044	SRPKLFNKNINUOC-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@H](C)[C@@H]1CC[C@@H](C)[C@H](C)C1	1955220302	MJDKXDOAPIEQLJ-XJFOESAGSA-N	194.362	4.661	30	10	AJEE	
C=CCC(CC=C)C1=CC[C@H](C)CC1	1888198449	MTMNZIWQOYUHKJ-LBPRGKRZSA-N	190.330	4.501	30	10	AJEE	
CCC#CCC=C(C)CCCC(C)C	1888065234	BAUAKLCLQBCVPQ-UHFFFAOYSA-N	192.346	4.563	30	10	AJEE	
CCCC[C@@](C)(C#N)CCC(C)(C)C	1956203111	GLPQNCZYFGNXJE-CYBMUJFWSA-N	195.350	4.533	30	10	AJEE	
CCCC[C@@](C)(C#N)C[C@@H](C)CCC	1956203374	JJDHFTBSCPLXFN-QWHCGFSZSA-N	195.350	4.533	30	10	AJEE	
C=CCCCC1CCC(CC)CC1	404447164	DMZONIJKMKYMGP-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
CCCCCCCCCCCC=CO	1911978936	ZPBPWARLHOEQHZ-UHFFFAOYSA-N	198.350	4.979	30	10	AJEE	
C=CCCC[C@H]1CCC[C@H](CC)C1	404449445	FKRRGGNNTPIBHO-STQMWFEESA-N	180.335	4.559	30	10	AJEE	
C=CCCCC[C@@H](C)CC(C)(C)C	703898454	OLVDSVMTKGVWKB-GFCCVEGCSA-N	182.351	4.805	30	10	AJEE	
C=CCC[C@H](C)[C@@H]1CC[C@H](C)[C@@H](C)C1	1955220301	MJDKXDOAPIEQLJ-XDQVBPFNSA-N	194.362	4.661	30	10	AJEE	
C=C(CC)CCC1(C)CCCCC1	1954023329	VBYPTYWWYIRQSE-UHFFFAOYSA-N	180.335	4.703	30	10	AJEE	
C=C(CC)CCC1CCCCCC1	1888298751	QJZPSPZKIDITHT-UHFFFAOYSA-N	180.335	4.703	30	10	AJEE	
C=CCC[C@H](C)[C@H](C)[C@H](C)C(C)C	1888936272	KWNKZYRXSMYXCH-XQQFMLRXSA-N	182.351	4.517	30	10	AJEE	
C=CC1(CCCCC(C)C)CCC1	1953898340	UMDSSSOMJICGBG-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
CC[C@](C)(C#N)CCCCCC(C)C	383284775	PUMKPTQUPKFBGI-ZDUSSCGKSA-N	195.350	4.533	30	10	AJEE	
C=CCCCCC1C[C@@H]2CCC[C@H]2C1	1886165084	UPHAGRJOKUEXJW-KBPBESRZSA-N	192.346	4.559	30	10	AJEE	
C=CC1(CCC(C)(C)C(C)C)CCC1	1956545177	IFRZYPHTIROYFI-UHFFFAOYSA-N	194.362	4.805	30	10	AJEE	
C=CC[C@H](C)C[C@H]1CC[C@H](CC)CC1	1889715727	XBEBAWBPQNDUNV-IHRRRGAJSA-N	194.362	4.805	30	10	AJEE	
CCCC[C@](C)(C#N)CC(C)(C)CC	1956207853	DCDVWGAXAAKSHQ-ZDUSSCGKSA-N	195.350	4.533	30	10	AJEE	
C=CCC[C@@H](C)C1CCCCCC1	1954374183	WPPDLIMHGUYLQK-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=C1CC(CCCC(C)(C)CC)C1	1882376565	NXTBLAGWXDWLOK-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
CCC(C)(C)CCC(C#N)(CC)CC	1956211140	SKWBYDJVNLKQQI-UHFFFAOYSA-N	195.350	4.533	30	10	AJEE	
C=CC1(CC[C@@H](C)C(C)(C)C)CCC1	1956542508	CGJRCJVUMWHRPE-GFCCVEGCSA-N	194.362	4.805	30	10	AJEE	
C=CCC[C@H]1CC[C@H](CCC)CC1	1883222514	DDPXSULTSPAXKW-JOCQHMNTSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@H](C)[C@@H](C)CCC(C)C	1954377029	VLROIZKEQWPDJX-STQMWFEESA-N	182.351	4.661	30	10	AJEE	
C=C1C[C@H]1CCC1CCC(CC)CC1	1889714641	NYERBFZURGUUIH-JXQTWKCFSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCC[C@@H]1CC[C@@H](C)C1	2241950755	SEKHMSSLZRSGSX-CHWSQXEVSA-N	180.335	4.559	30	10	AJEE	
C=CCC(CC=C)[C@@H]1CCC[C@@H](C)C1	1888195346	KPUAFWWKTFOGFJ-TZMCWYRMSA-N	192.346	4.581	30	10	AJEE	
C=CC1(CCC2(C)CCCC2)CCC1	1956548696	XGFIUKAWXKORHS-UHFFFAOYSA-N	192.346	4.703	30	10	AJEE	
C=C(C)CCCC[C@@H]1CCCC[C@@H]1C	2241950472	NZWPCCNYKVZLCZ-UONOGXRCSA-N	194.362	4.949	30	10	AJEE	
C=CC[C@@H](CCCCCCC)N=[N+]=[N-]	238233613	BLCYETNYAVUKTM-NSHDSACASA-N	195.310	4.602	30	10	AJEE	
C=CCC[C@@H](C)CCC(C)(C)CC	1954376586	RHURGYZAUYFNSJ-GFCCVEGCSA-N	182.351	4.805	30	10	AJEE	
C=CCCCC[C@H](C)CCC(C)C	1882189251	RIEBXSXAVYTBPM-ZDUSSCGKSA-N	182.351	4.805	30	10	AJEE	
C=C(F)CCCCCCCCC	1880904678	DPCBUWGVGFUGCY-UHFFFAOYSA-N	172.287	4.610	30	10	AJEE	
CCC[C@@](C)(C#N)CCC(CC)CC	1887776066	GDOVDQIEMYXWJM-CYBMUJFWSA-N	195.350	4.533	30	10	AJEE	
C=CCC(CC=C)C[C@@H](C)C(C)(C)C	1888182812	FKVUWAKPDRFJHI-GFCCVEGCSA-N	194.362	4.827	30	10	AJEE	
C=C(CC)C[C@H]1CCCC[C@@H]1CC	1954022468	IGOSEFGGADRLMZ-QWHCGFSZSA-N	180.335	4.559	30	10	AJEE	
C=CCCC[C@H]1CC[C@H](CCC)CC1	1889713378	BOUTXUSWQUOOBG-HDJSIYSDSA-N	194.362	4.949	30	10	AJEE	
CCC[C@@](C)(C#N)CCCC(C)(C)C	1956211699	WGSHCWHUDMIFFT-CYBMUJFWSA-N	195.350	4.533	30	10	AJEE	
C=C(Cl)CC[C@H](C)CC(C)(C)C	703898686	PIDGHBLWIVLRPL-VIFPVBQESA-N	188.742	4.591	30	10	AJEE	
C=C(CC)CC[C@@H](CC)CCCC	1954023335	VDYYCWRMGOBYDQ-ZDUSSCGKSA-N	182.351	4.949	30	10	AJEE	
C=C(Cl)CC[C@@H](C)CC(C)(C)C	703898685	PIDGHBLWIVLRPL-SECBINFHSA-N	188.742	4.591	30	10	AJEE	
CCCC[C@](C)(C#N)CCCC(C)C	1956203074	GBSBGOKHXJBTKL-ZDUSSCGKSA-N	195.350	4.533	30	10	AJEE	
C=CC[C@H](CCCCCCC)N=[N+]=[N-]	238227997	BLCYETNYAVUKTM-LLVKDONJSA-N	195.310	4.602	30	10	AJEE	
C=CC1(C[C@@H]2CCCC[C@@H]2C)CCC1	1956542522	CJIVOVXFHVVLES-STQMWFEESA-N	192.346	4.559	30	10	AJEE	
C=C(CCCCCCCCCC)OC	137169767	ZSVNFVLICWRVDX-UHFFFAOYSA-N	198.350	4.677	30	10	AJEE	
C=CCC[C@H](C)CC1(C)CCCC1	1954373478	QBINPQCDTVJENQ-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@@H]1CC[C@H]2CCCC[C@@H]2C1	2210031812	GXUBINULALGKFI-MGPQQGTHSA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@@H](C)CC1CCCCCC1	1888299625	ZNCSMMBSZPFYGC-CYBMUJFWSA-N	194.362	4.949	30	10	AJEE	
C=CCCCC1CCC(CCC)CC1	1889713379	BOUTXUSWQUOOBG-UHFFFAOYSA-N	194.362	4.949	30	10	AJEE	
C=CCC[C@H](C)CC1CCC(C)CC1	1955220349	MSANKKCQJUJRFF-MOKVOYLWSA-N	194.362	4.805	30	10	AJEE	
CC#CCCCCCCC(C)=C(C)C	1892634004	DNUZFAGNWOCJNM-UHFFFAOYSA-N	192.346	4.707	30	10	AJEE	
C=C(C)CCCCCC(CC)CC	2241945147	UXJZFJXBPHWGPL-UHFFFAOYSA-N	182.351	4.949	30	10	AJEE	
C=CC[C@H](C)c1cccc2ccccc12	59673901	ZQUBIJUDTPZKHK-LBPRGKRZSA-N	196.293	4.519	30	10	AJEE	
C=CC[C@H](C)CCC(C(C)C)C(C)C	1887931754	YKVWMEAUOIJDAO-ZDUSSCGKSA-N	196.378	4.907	30	10	AJEE	
C=CC1(CCCC(C)(C)C)CCC1	1953898405	VFKNXUGOIGKVSV-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=C1C[C@H]1CC[C@H]1CC[C@H](CC)CC1	1889714642	NYERBFZURGUUIH-MGPQQGTHSA-N	192.346	4.559	30	10	AJEE	
CCCCCCCCCC=C(F)F	137388446	IOVIXTZETFEUOX-UHFFFAOYSA-N	190.277	4.908	30	10	AJEE	
C=CCCCCC[C@H](CC)CCC	231449692	MEANYEGGTOQOSK-CYBMUJFWSA-N	182.351	4.949	30	10	AJEE	
C=CC1(C[C@H]2CCC[C@H](C)C2)CCC1	1956544031	FCBUIGJOFDKFRR-STQMWFEESA-N	192.346	4.559	30	10	AJEE	
C=CC1(CC2=CCCCCC2)CCC1	1956548375	UFQGGPSMTJVZJP-UHFFFAOYSA-N	190.330	4.623	30	10	AJEE	
C=C(CCCCCC)c1cccs1	214768566	BDDNBJOWCOZSAD-UHFFFAOYSA-N	194.343	4.732	30	10	AJEE	
C=CC1(C[C@@H](C)[C@H](C)C(C)C)CCC1	1888937318	PBXDAQBBTQQZFU-CHWSQXEVSA-N	194.362	4.661	30	10	AJEE	
C=C(C)CCCC[C@H](C)CC(C)C	2241944931	LLXYIPDIMAPQQJ-ZDUSSCGKSA-N	182.351	4.805	30	10	AJEE	
C=CCC[C@H](C)C1=CC[C@@H](CC)CC1	1885639646	UFJYHULTRIMBQX-QWHCGFSZSA-N	192.346	4.725	30	10	AJEE	
C=C(CC)CC[C@H](C)CC(C)(C)C	1954027279	TUVCFTFQBLNEDK-LBPRGKRZSA-N	182.351	4.805	30	10	AJEE	
C=C(C)CCCCCC(C)(C)C	139109281	WBWAAAYCWOXWSP-UHFFFAOYSA-N	168.324	4.559	30	10	AJEE	
C=C(C)CC[C@H]1CC[C@H](CC)CC1	1883223858	XLLXGPXGMYYPIO-JOCQHMNTSA-N	180.335	4.559	30	10	AJEE	
C=CC[C@H](C)CC1CCCCCC1	1888230056	CEWGQYFMPDIHQZ-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=CCC(CC=C)C[C@@H]1CCC[C@@H]1C	1888182782	FBYZAQVUOHOHBG-JSGCOSHPSA-N	192.346	4.581	30	10	AJEE	
C=C(C1CCCCC1)C1CCCCC1	104839962	OHYWJUVIUOSKLO-UHFFFAOYSA-N	192.346	4.703	30	10	AJEE	
C=CCC(CC=C)CCCC(C)C	1888194876	FBOMDYLSOPSADA-UHFFFAOYSA-N	180.335	4.581	30	10	AJEE	
C=CC[C@H](C)C[C@H](C)C1CCCCC1	715807624	QVPNVPWCAPXAQN-STQMWFEESA-N	194.362	4.805	30	10	AJEE	
C=C(C)CC[C@@H]1CCCC(C)(C)C1	1884058167	WUKFOXGREXDJBL-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=CCCCCC1CC(C(C)(C)C)C1	1885310434	XSLXDJHVDRSSFO-UHFFFAOYSA-N	194.362	4.805	30	10	AJEE	
C=CC[C@@H](C)CC(C(C)C)C(C)C	1882941783	MOALFEQDBPNXJQ-GFCCVEGCSA-N	182.351	4.517	30	10	AJEE	
C=C(CC)C[C@@H]1CCCC[C@H]1CC	1954022467	IGOSEFGGADRLMZ-OLZOCXBDSA-N	180.335	4.559	30	10	AJEE	
CCCCCCCC[C@@](C)(C#N)CC	114453691	GZBQBPHYRSKTEZ-ZDUSSCGKSA-N	195.350	4.677	30	10	AJEE	
C=CC1(C[C@H]2CCC[C@@H](C)C2)CCC1	1956544027	FCBUIGJOFDKFRR-OLZOCXBDSA-N	192.346	4.559	30	10	AJEE	
C=CCCCC[C@H]1CCC[C@H](C)C1	404465280	LRXNBFOBNXDUJF-STQMWFEESA-N	180.335	4.559	30	10	AJEE	
C=C(Cl)CC[C@H](CC)CCCC	710621823	MNDUVUOCVPMCEY-LLVKDONJSA-N	188.742	4.736	30	10	AJEE	
C=C1CC(C[C@H]2CCCC[C@H]2CC)C1	1885761061	HQSVBHFPOOIBMN-ZIAGYGMSSA-N	192.346	4.559	30	10	AJEE	
CCCCCCCC[C@@H](C)CC	100005161	HTZWVZNRDDOFEI-LBPRGKRZSA-N	170.340	4.783	30	10	AJEE	in-vitro
C=C(C)CCCCC1CC2(CCC2)C1	2241942268	XUVXLJSZBYEQBJ-UHFFFAOYSA-N	192.346	4.703	30	10	AJEE	
C=C(C)CCCC[C@@H]1CCCC[C@H]1C	2241950473	NZWPCCNYKVZLCZ-ZIAGYGMSSA-N	194.362	4.949	30	10	AJEE	
C=C(C)CCC1CCC(C)(C)CC1	699939234	QVUJVSWWEYIMGS-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=C1CC(CCC2CCCCCC2)C1	1888298815	QWGSKMUZNSKHLA-UHFFFAOYSA-N	192.346	4.703	30	10	AJEE	
C=C1CC(CC[C@H](CC)CCCC)C1	1885761441	MJNPZGHGNAURPJ-CYBMUJFWSA-N	194.362	4.949	30	10	AJEE	
C=CC[C@@H](C)CC12CCC(CC1)CC2	1886472219	ZWMKRTBDVLESKZ-IYXRBSQSSA-N	192.346	4.559	30	10	AJEE	
C=CCCCCCC(C)(C)C(C)C	1882188525	ISOPWYDVLLBDGI-UHFFFAOYSA-N	182.351	4.805	30	10	AJEE	
C=CCC[C@@H](C)C[C@H]1CCC(C)(C)C1	1891121553	UUMAYSHCQJMWNN-CHWSQXEVSA-N	194.362	4.805	30	10	AJEE	
C=CCCCC[C@H](CC)CCC	1893786060	SNIQUZICOKOGDC-GFCCVEGCSA-N	168.324	4.559	30	10	AJEE	
CCCCCCC[C@H]1C=CCCC1	82226950	GPEVHZAJZYGTGA-ZDUSSCGKSA-N	180.335	4.703	30	10	AJEE	
C=CCC[C@H](C)CC1CCC(F)CC1	1955240437	BWSQEEPBIDWVOV-HIFPTAJRSA-N	198.325	4.507	30	10	AJEE	
C=CCCC1CCC(CCC)CC1	138227628	DDPXSULTSPAXKW-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=CC[C@H](C)CC1CCC(CC)CC1	1889715726	XBEBAWBPQNDUNV-HSBZDZAISA-N	194.362	4.805	30	10	AJEE	
C=CCCCC1CCC(C)(C)CC1	404455410	OXUUEXKGQLLPHX-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=C(C)CCCC[C@@H]1CCC(C)(C)C1	2241941329	QERIOJJVTIAXTD-CYBMUJFWSA-N	194.362	4.949	30	10	AJEE	
C=CCC[C@H](C)C[C@H]1CC[C@H](C)CC1	1889714511	MSANKKCQJUJRFF-IHRRRGAJSA-N	194.362	4.805	30	10	AJEE	
C=C(CC)C[C@H]1CCC[C@H](CC)C1	1954022340	GGTVJKGFRNSCSM-QWHCGFSZSA-N	180.335	4.559	30	10	AJEE	
CCCCCCCC[C@](C)(C#N)CC	114453690	GZBQBPHYRSKTEZ-CYBMUJFWSA-N	195.350	4.677	30	10	AJEE	
C=CC/C=C(\CC)CCCCCC	137421910	ANLHPUREHYOVNO-ACCUITESSA-N	180.335	4.869	30	10	AJEE	
C=C1CC(CC[C@H](CC)CCC)C1	1893786132	TWBWDHWNIKHLLT-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
CCCCCCCCCC/C=C\O	113185255	CQKHFONAFZDDKV-QXMHVHEDSA-N	184.323	4.589	30	10	AJEE	
C=CCC(CC=C)C[C@H](C)CCC	1888194613	AFORLFJLZHMHMQ-GFCCVEGCSA-N	180.335	4.581	30	10	AJEE	
C=C(CC)CCC[C@@H]1CCC[C@H](C)C1	2241284869	UTGLUOOHDPEMAB-UONOGXRCSA-N	194.362	4.949	30	10	AJEE	
C=CC[C@@H](C)C1=CC[C@@H](C(C)C)CC1	1885638852	KRHDXYGGWFWVOR-CHWSQXEVSA-N	192.346	4.581	30	10	AJEE	
C#CCCCC=C(C)CCCC(C)C	1887864094	JQRKBFZPKNINIP-UHFFFAOYSA-N	192.346	4.563	30	10	AJEE	
C=CCC[C@H](C)[C@@H]1CC[C@@H](C)[C@@H](C)C1	1955220303	MJDKXDOAPIEQLJ-ZOBORPQBSA-N	194.362	4.661	30	10	AJEE	
C=C(C)CCCCCCCCC#CC	2241935726	SZANAWAKXNGFIL-UHFFFAOYSA-N	192.346	4.707	30	10	AJEE	
C=CC1(CC[C@H](CC)CCC)CCC1	1893815016	UFTHOPXDENKBHN-CYBMUJFWSA-N	194.362	4.949	30	10	AJEE	
C=CC1(CC[C@H](C)C(C)(C)C)CCC1	1956542509	CGJRCJVUMWHRPE-LBPRGKRZSA-N	194.362	4.805	30	10	AJEE	
C=C(CC)CC[C@H]1CCC[C@@H](C)C1	1848439662	REKIXZHHZZYCTR-CHWSQXEVSA-N	180.335	4.559	30	10	AJEE	in-vitro
C=CCCCC[C@@H]1CCCC[C@@H]1CC	1885305370	JTFDKQUQECIRME-UONOGXRCSA-N	194.362	4.949	30	10	AJEE	
C=CCCC[C@H]1CCC2(CCCC2)C1	1934151662	MOGCMRICMDXWRN-ZDUSSCGKSA-N	192.346	4.703	30	10	AJEE	
C=CCCCCC[C@@H](C)CCC	111349398	KUIGECHVOHJTNQ-LBPRGKRZSA-N	168.324	4.559	30	10	AJEE	in-vitro
C=C1CC(CC2CCC(CC)CC2)C1	1885762250	WVMHBZNKPHNVKD-UHFFFAOYSA-N	192.346	4.559	30	10	AJEE	
C=CCCCC[C@H]1CCC[C@@H](C)C1	404465276	LRXNBFOBNXDUJF-OLZOCXBDSA-N	180.335	4.559	30	10	AJEE	
C=CCC(CC=C)[C@@H](C)[C@@H](C)C(C)C	1888937528	QBIWKDPMPMDIRG-STQMWFEESA-N	194.362	4.683	30	10	AJEE	
C=CCC[C@H](C)CC1(C)CCCCC1	1955244488	RUJZWHFHVFWYCA-ZDUSSCGKSA-N	194.362	4.949	30	10	AJEE	
C=C(CCC(C)=C(C)C)[Si](C)(C)C	1922921939	WMIBFIQNTXDKAX-UHFFFAOYSA-N	196.410	4.557	30	10	AJEE	
C=C1C[C@@H]1CCCCCCCCC	1954410418	QYVJSXZKBRAGAS-ZDUSSCGKSA-N	180.335	4.703	30	10	AJEE	
C=CC1(CC=C2CCCCC2)CCC1	1884595951	MRAKMHMWNSSKTH-UHFFFAOYSA-N	190.330	4.623	30	10	AJEE	
C=C(O)CCCCCCCCCCC	113991019	APYPFHCCLIIHOK-UHFFFAOYSA-N	198.350	4.979	30	10	AJEE	
C=CCCCC[C@H]1CCCC[C@H]1C	1882189014	OXKCGLOLEMHNSA-OLZOCXBDSA-N	180.335	4.559	30	10	AJEE	
CCCCCCCCCCC(F)F	137054947	JTSRDHRHXOTRPC-UHFFFAOYSA-N	192.293	4.782	30	10	AJEE	
CCCCCCC/C(Cl)=C/Cl	77944781	ATDIOZCSEWPFRP-HJWRWDBZSA-N	195.133	4.666	30	10	AJEE	
C=CCC[C@H](C)C1=CCCCCCC1	1955220297	MHMABNCKVVODEA-ZDUSSCGKSA-N	192.346	4.869	30	10	AJEE	
C=CCCCC12CC(CC(C)C)(C1)C2	1892848782	SBGGLPFWZJJHAQ-UHFFFAOYSA-N	192.346	4.559	30	10	AJEE	
CCCC[C@](C)(C#N)CC(CC)CC	1956203627	LRFAJBQCRTVQTH-ZDUSSCGKSA-N	195.350	4.533	30	10	AJEE	
C=CCC[C@@H](C)C1=CCCCCCC1	1955220296	MHMABNCKVVODEA-CYBMUJFWSA-N	192.346	4.869	30	10	AJEE	
C=C(CC)CC[C@H](CC)CCCC	1954023334	VDYYCWRMGOBYDQ-CYBMUJFWSA-N	182.351	4.949	30	10	AJEE	
CCCCCC/C=C\C(C)(C)C	82003336	FXXPTVZQBZYDNQ-KHPPLWFESA-N	168.324	4.559	30	10	AJEE	
C=CC1(CCC(CC)CC)CCC1	1953897396	IEJRJQFMCAESNO-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=C[C@@H](C)CCCCCCCC	115357065	LGTWOHHRJHHWCO-GFCCVEGCSA-N	168.324	4.559	30	10	AJEE	
C=C(C)CC=C(C)CCCC(C)C	1887865012	XTDIFBKZDCTGSN-UHFFFAOYSA-N	180.335	4.725	30	10	AJEE	
C=C[C@@H](C)/C(=C/Cl)C1CCCCC1	306320566	BDBFZOXMIDHWGY-WJEYQPDNSA-N	198.737	4.512	30	10	AJEE	
C=C1CC(CCC2(C)CCCCC2)C1	1885761960	SNEXQXVWVQTZAG-UHFFFAOYSA-N	192.346	4.703	30	10	AJEE	
C=C(C)CCCCC[C@@H]1CC[C@@H](C)C1	2241941340	QSWBFWGXQFLXTC-ZIAGYGMSSA-N	194.362	4.949	30	10	AJEE	
C=C[C@@H](C)/C(=C\Cl)C1CCCCC1	384132981	BDBFZOXMIDHWGY-QSARLWQPSA-N	198.737	4.512	30	10	AJEE	
C=C(C)CCC1C[C@H]2CCC[C@H](C1)C2	2209448089	DHBYFWJPEPVBDJ-STQMWFEESA-N	192.346	4.559	30	10	AJEE	
CCCC[C@@](C#N)(CC)C[C@H](C)CC	1956204955	WZWNFJQSISPNLN-OLZOCXBDSA-N	195.350	4.533	30	10	AJEE	
C=C(CC)CCCC(C)(C)CC	1953687563	RKSWDMBNIRTWMW-UHFFFAOYSA-N	168.324	4.559	30	10	AJEE	
C=CCC[C@@H](C)CCC(CC)CC	1887772580	ZPSPPGPUUHRYIT-GFCCVEGCSA-N	182.351	4.805	30	10	AJEE	
C=C(CC)CC[C@@H]1CCC[C@@H](C)C1	1848439663	REKIXZHHZZYCTR-OLZOCXBDSA-N	180.335	4.559	30	10	AJEE	in-vitro
C=CC1(CC[C@@H](C)CC(C)C)CCC1	1956545144	HXMXPNRVXWJDMI-CYBMUJFWSA-N	194.362	4.805	30	10	AJEE	
C=CCCCCC[C@@H]1CCC[C@@H]1C	1882188356	HEBGKQKZDRJLRP-QWHCGFSZSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@H](C)[C@H](C)CCC(C)C	1954377028	VLROIZKEQWPDJX-QWHCGFSZSA-N	182.351	4.661	30	10	AJEE	
C=CCC[C@H](C)CC12CCC(CC1)C2	1886469722	ACINXOJYZXOEFR-HSBZDZAISA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@H](C)[C@H]1CCCC(C)(C)C1	1956135672	QCCJQAHJIONGTD-STQMWFEESA-N	194.362	4.805	30	10	AJEE	
C=C(C)CCCCCC1CCCC1	2241944715	DAGBNQVQCSURED-UHFFFAOYSA-N	180.335	4.703	30	10	AJEE	
C=CC[C@H](C)C1=CC[C@H](C(C)C)CC1	1885638855	KRHDXYGGWFWVOR-STQMWFEESA-N	192.346	4.581	30	10	AJEE	
C=CCC(CC=C)CCC1CCCC1	1888183721	UAYJKWJHJFCVJQ-UHFFFAOYSA-N	192.346	4.725	30	10	AJEE	
CCCCCCCCCCC1CC1	78740473	APHMAJYFPDMASC-UHFFFAOYSA-N	182.351	4.927	30	10	AJEE	
C=CC[C@@H](C)C[C@H](C)C1CCCCC1	715807622	QVPNVPWCAPXAQN-OLZOCXBDSA-N	194.362	4.805	30	10	AJEE	
C=C(CC)CC1=CC[C@H](C(C)C)CC1	1885638905	LDLBOAANCOQGCW-AWEZNQCLSA-N	192.346	4.725	30	10	AJEE	
CCCCCCCC(C)=C(F)F	1927625967	ZNBLFXDDYSZEOB-UHFFFAOYSA-N	176.250	4.517	30	10	AJEE	
C=CCC(CC=C)[C@H]1CCC[C@H](C)C1	1888195344	KPUAFWWKTFOGFJ-JSGCOSHPSA-N	192.346	4.581	30	10	AJEE	
C=CCC(CC=C)CC1CCCCC1	1888195808	QVWAFLXHGCQFLA-UHFFFAOYSA-N	192.346	4.725	30	10	AJEE	
C=CCCCCC1C[C@H](C)C[C@@H](C)C1	1929817513	GRQJELBARJGCLC-CHWSQXEVSA-N	194.362	4.805	30	10	AJEE	
CCCC[C@@](C#N)(CC)CCC(C)C	1956203650	LVNSOHUQPBXFLP-ZDUSSCGKSA-N	195.350	4.533	30	10	AJEE	
CCCCCCCc1ccc(C)cc1	111354638	RYEBGSXADPCJTG-UHFFFAOYSA-N	190.330	4.508	30	10	AJEE	
C=C(C)CCC[C@H](CC)CCCC	104474261	GTQYKUFKHCMUHQ-CYBMUJFWSA-N	182.351	4.949	30	10	AJEE	
C=CCCCCCCCCC(C)C	113741293	GRWZFPFQSHTXHM-UHFFFAOYSA-N	182.351	4.949	30	10	AJEE	
CCCCC[C@@](C#N)(CC)CCCC	1956204288	SHSDIICSZRTYDZ-CYBMUJFWSA-N	195.350	4.677	30	10	AJEE	
C=CCC[C@@H](C)CC1CCCCC1	1954377172	WQILFBPIOGNVIZ-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=C(CC)CC[C@@H]1CC2CCC1CC2	1956838741	AGGWJQJVGDZTHN-JXQTWKCFSA-N	192.346	4.559	30	10	AJEE	
CCCCCC[C@@](C#N)(CC)C(C)C	1886267869	OTBMYMXXBRZSQY-CYBMUJFWSA-N	195.350	4.533	30	10	AJEE	
CCC[C@H](CC)C[C@@](C)(C#N)CCC	1893818180	LYNDRIBRQKWHQS-STQMWFEESA-N	195.350	4.533	30	10	AJEE	
CC=CCCCCCCCCC	1962712011	ADOQBZAVKYCFOI-UHFFFAOYSA-N	168.324	4.703	30	10	AJEE	
C=CCC(CC=C)[C@@H](C)CCC(C)C	1888183193	KZIMMCIDLJQCCX-ZDUSSCGKSA-N	194.362	4.827	30	10	AJEE	
C=CC[C@@H](C)C[C@@H]1CCCC(C)(C)C1	1902496933	NQQDEZXIIVUBAX-OLZOCXBDSA-N	194.362	4.805	30	10	AJEE	
C=C(C)C[C@@H]1C[C@@H](C)CC[C@H]1C(C)C	211690617	AKIXZEDXQPJOBG-MJBXVCDLSA-N	194.362	4.661	30	10	AJEE	
C=CC[C@H](C)C[C@@H](C)C1CCCCC1	715807623	QVPNVPWCAPXAQN-QWHCGFSZSA-N	194.362	4.805	30	10	AJEE	
C=CCC(CC=C)C[C@H]1CCC[C@@H]1C	1888182781	FBYZAQVUOHOHBG-GXTWGEPZSA-N	192.346	4.581	30	10	AJEE	
C=C[C@H]1CC[C@H](CCCCC)CC1	249769968	AUIXUHDXXCTBLJ-JOCQHMNTSA-N	180.335	4.559	30	10	AJEE	
C=CC[C@H](C)CC[C@H]1CCC[C@@H](C)C1	2241283850	HHQPKUJCZWAXLE-BFHYXJOUSA-N	194.362	4.805	30	10	AJEE	
C=CC1(CC[C@@H]2CC[C@@H](C)C2)CCC1	1956540338	GMHFJUIUBDNKGK-OLZOCXBDSA-N	192.346	4.559	30	10	AJEE	
C=C1C[C@@H]1CCC[C@H]1CCC[C@H](C)C1	2241283494	BYMCSDXAZGELAU-YUTCNCBUSA-N	192.346	4.559	30	10	AJEE	
C=C(CCCCC)CCCCC	113984229	XEFKBSJQOZGUTE-UHFFFAOYSA-N	168.324	4.703	30	10	AJEE	
C=C(C)CCCC(C(C)C)C(C)C	1882948945	JTQYIXGFQWOHFQ-UHFFFAOYSA-N	182.351	4.661	30	10	AJEE	
C=C1CC(CC[C@H]2CCC[C@@H](C)C2)C1	1885762339	YDPNJXIRTUKFFW-DGCLKSJQSA-N	192.346	4.559	30	10	AJEE	
C=CC[C@H](C)C1=CC[C@@H](C(C)C)CC1	1885638854	KRHDXYGGWFWVOR-QWHCGFSZSA-N	192.346	4.581	30	10	AJEE	
C=CCC[C@@H](C)C1=CCC(C)(C)CC1	1885639227	OKOKYABNEBPBOF-GFCCVEGCSA-N	192.346	4.725	30	10	AJEE	
C=CCCCC[C@@H]1CCCC[C@@H]1C	1882189015	OXKCGLOLEMHNSA-QWHCGFSZSA-N	180.335	4.559	30	10	AJEE	
C=C(CC)CC[C@@H](C)C1CCCCC1	1956825259	BTXXLUXKGMMTJX-CYBMUJFWSA-N	194.362	4.949	30	10	AJEE	
C=CCCC[C@@H](C)CCCC(C)C	90735755	GXLVWIPRSZUXPM-CYBMUJFWSA-N	182.351	4.805	30	10	AJEE	
C=C(C)CC1=CC[C@H](C(C)(C)C)CC1	1885638857	KSGHYDRVDBDMGI-ZDUSSCGKSA-N	192.346	4.725	30	10	AJEE	
C=CCCCCC1=CCCCCC1	1882182639	LHYUQHROMXKWAX-UHFFFAOYSA-N	178.319	4.623	30	10	AJEE	
C=C(F)CC[C@H]1CC[C@H](CCC)CC1	1889715906	YSITUELLMLFYPG-JOCQHMNTSA-N	198.325	4.856	30	10	AJEE	
C=C1CC(CCC2CCC(C)CC2)C1	1885760792	DFTROQPVWGOYLW-UHFFFAOYSA-N	192.346	4.559	30	10	AJEE	
C=CCCCC[C@@H](C)CCC(C)C	1882189217	RIEBXSXAVYTBPM-CYBMUJFWSA-N	182.351	4.805	30	10	AJEE	
C=CC1(CC[C@H](C)CCC)CCC1	1953897353	HOSSZNZGNBCKGI-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@@H](C)[C@H](C)CCC(C)C	1954377026	VLROIZKEQWPDJX-CHWSQXEVSA-N	182.351	4.661	30	10	AJEE	
C=CCC[C@H](C)[C@@H]1CCCC[C@@H]1CC	1955219756	HQTBMHMBPVUWSE-IHRRRGAJSA-N	194.362	4.805	30	10	AJEE	
C=C1C[C@@H]1CC[C@@H]1CCCC(C)(C)C1	1902494656	DGKCFQAUVXIECR-STQMWFEESA-N	192.346	4.559	30	10	AJEE	
C=CC1(CCC2CCCCC2)CCC1	1956545779	JYLJQJURZQXSSY-UHFFFAOYSA-N	192.346	4.703	30	10	AJEE	
C=C(CC)C[C@@H]1CCC2(CCCC2)C1	1956840834	ZUDORWFGUJKQBN-ZDUSSCGKSA-N	192.346	4.703	30	10	AJEE	
C=C(F)CCCC(C(C)C)C(C)C	1882948974	KBIBAHRXNXYUIG-UHFFFAOYSA-N	186.314	4.568	30	10	AJEE	
C=CC[C@@H](C)c1ccc2ccccc2c1	136610806	OGIQTPGHPZOPCO-GFCCVEGCSA-N	196.293	4.519	30	10	AJEE	
C=CCC/C=C(/C)CCC=C(C)C	90735675	VHIVJUNIYOCPSI-RAXLEYEMSA-N	178.319	4.645	30	10	AJEE	
C=CCC[C@H](C)CC(C)(C)C(C)C	1954376803	TUGBDEWUVPOBDO-LBPRGKRZSA-N	182.351	4.661	30	10	AJEE	
C=CCCCC[C@@H]1CCCC[C@H]1C	1882189013	OXKCGLOLEMHNSA-CHWSQXEVSA-N	180.335	4.559	30	10	AJEE	
C=C(C)CCCCC[C@H]1CC[C@@H](F)C1	2241941631	BPLWMGOXHCDKFI-QWHCGFSZSA-N	198.325	4.651	30	10	AJEE	
C=CCCCCC1C[C@@H](C)C[C@H](C)C1	1929817514	GRQJELBARJGCLC-STQMWFEESA-N	194.362	4.805	30	10	AJEE	
C=CCCCCC1[C@H]2CCCCC[C@H]12	1885310629	YYFBDWAYEDATDK-ZIAGYGMSSA-N	192.346	4.559	30	10	AJEE	
C=C1CC(C[C@H]2CCC[C@@H](CC)C2)C1	1885761016	GZMITXMDTKYAJE-OLZOCXBDSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCCC(C)(CC)CC	2241941850	JXHWBNBHCPQQII-UHFFFAOYSA-N	182.351	4.949	30	10	AJEE	
CCC[C@@](C)(C#N)CCC(C)(C)CC	1956203169	GUDDWZUJDOUADF-CYBMUJFWSA-N	195.350	4.533	30	10	AJEE	
C=CC1(CCCC(CC)CC)CCC1	1887771805	NWCQUZBYTWZWJI-UHFFFAOYSA-N	194.362	4.949	30	10	AJEE	
C=CCCCCC[C@H]1C[C@H]2CC[C@H]1C2	1885305620	MHOAKFVVZFHSKA-RDBSUJKOSA-N	192.346	4.559	30	10	AJEE	
C=C(CC)CC[C@@H]1C[C@@H](C)C[C@@H](C)C1	1956841470	XFSGPJLJXFRFBK-WDNDVIMCSA-N	194.362	4.805	30	10	AJEE	
C=CCCCC[C@H]1CC[C@H](C)CC1	1883221555	SRPKLFNKNINUOC-JOCQHMNTSA-N	180.335	4.559	30	10	AJEE	
C=CC1CCC(CCCCC)CC1	59796869	AUIXUHDXXCTBLJ-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=CC[C@@H](C)c1cccc2ccccc12	59673903	ZQUBIJUDTPZKHK-GFCCVEGCSA-N	196.293	4.519	30	10	AJEE	
C=CC[C@@H](C)C[C@H]1CC[C@H](CC)CC1	1889715732	XBEBAWBPQNDUNV-MGPQQGTHSA-N	194.362	4.805	30	10	AJEE	
C=CC[C@@H](C)CCCCCC(C)C	231433971	HLTHIQUQYATZSX-CYBMUJFWSA-N	182.351	4.805	30	10	AJEE	
C=CCCCC[C@H]1CCC[C@@H](CC)C1	1885305762	OBUVDEKUYQFFHD-KGLIPLIRSA-N	194.362	4.949	30	10	AJEE	
C=C(C(C)C)[C@@H](CC)[C@H](C)C(C)C	697489086	QJCMUMKEEGPMPM-CHWSQXEVSA-N	182.351	4.517	30	10	AJEE	
CCCC[C@@](C)(C#N)CC(C)(C)CC	1956207852	DCDVWGAXAAKSHQ-CYBMUJFWSA-N	195.350	4.533	30	10	AJEE	
C=C(C)CCCC[C@H]1CCCC[C@@H]1C	2241950470	NZWPCCNYKVZLCZ-KBPBESRZSA-N	194.362	4.949	30	10	AJEE	
C=C(C)CCCC[C@H]1CCCC[C@H]1F	2241951267	ZZOBYNVXOPPFOA-QWHCGFSZSA-N	198.325	4.651	30	10	AJEE	
C=C(CC)CC[C@H]1CC[C@H](C)CC1	1883222394	BIVNHCKNJINRMP-JOCQHMNTSA-N	180.335	4.559	30	10	AJEE	
C=CCC(CC=C)C1=CC[C@@H](C)CC1	1888198448	MTMNZIWQOYUHKJ-GFCCVEGCSA-N	190.330	4.501	30	10	AJEE	
C=CCCCCC[C@H]1CCC[C@@H]1C	1882188357	HEBGKQKZDRJLRP-STQMWFEESA-N	180.335	4.559	30	10	AJEE	
C=C(CC)CCC1C[C@H](C)C[C@@H](C)C1	1956841468	XFSGPJLJXFRFBK-CHWSQXEVSA-N	194.362	4.805	30	10	AJEE	
C=CCCC[C@@H]1CCC2(CCCC2)C1	1934151661	MOGCMRICMDXWRN-CYBMUJFWSA-N	192.346	4.703	30	10	AJEE	
C=C1C[C@H]1CC[C@H](CC)CCCC	1954410014	NQWFGYRAZPISTI-CHWSQXEVSA-N	180.335	4.559	30	10	AJEE	
C=C(C)CCCC[C@@H]1CCC1(C)C	2241941422	UCSHBSWVMFMDHE-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@H](C)C1C[C@H](C)C[C@@H](C)C1	1955219012	AHPFHKIFCNSEEQ-UPJWGTAASA-N	194.362	4.661	30	10	AJEE	
C=C(C)CCCC[C@H](C)[C@H](C)CC	2241941841	JOKOTYQQJVXIMU-OLZOCXBDSA-N	182.351	4.805	30	10	AJEE	
C=CCC[C@@H](C)C1=CC[C@H](CC)CC1	1885639645	UFJYHULTRIMBQX-OLZOCXBDSA-N	192.346	4.725	30	10	AJEE	
C=C1CC(CCCC(CC)CC)C1	1887765716	DEPSLMGXNCXNTH-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@@H](C)CC1(C)CCCCC1	1955244487	RUJZWHFHVFWYCA-CYBMUJFWSA-N	194.362	4.949	30	10	AJEE	
C=CC[C@@H](C)C[C@H](C)CC(C)(C)C	715811533	DAUUWRGWHSZGGR-NEPJUHHUSA-N	182.351	4.661	30	10	AJEE	
CCCCCC/C=C\[C@H](C)CC	137576683	FOCAIPNHDGQZST-NLYDNYMLSA-N	168.324	4.559	30	10	AJEE	
C=C(C)[C@H]1CCC(C)(C)C[C@@H]1C(=C)C	140761156	MAARVJXYMLMANN-CHWSQXEVSA-N	192.346	4.581	30	10	AJEE	
C=C(CC)CC[C@H]1CC2CCC1CC2	1956838742	AGGWJQJVGDZTHN-RUXDESIVSA-N	192.346	4.559	30	10	AJEE	
C=CC1(CC2CCC(C)CC2)CCC1	1956547617	PFPRZDOCEBDQNH-UHFFFAOYSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCCCCC(C)(F)F	2241941020	GPTYOBKNLXZDKS-UHFFFAOYSA-N	190.277	4.558	30	10	AJEE	
CCCCCC/C=C/c1ccccc1	80907144	RCALDWJXTVCBAZ-DHZHZOJOSA-N	188.314	4.670	30	10	AJEE	
C=C(CC)CC1=CC[C@@H](C(C)C)CC1	1885638906	LDLBOAANCOQGCW-CQSZACIVSA-N	192.346	4.725	30	10	AJEE	
C=C(C)C[C@@H](CCC)CCCC	95902304	KQEGTQMSPBPBGA-LBPRGKRZSA-N	168.324	4.559	30	10	AJEE	
C=CCCCC[C@@H]1CCC[C@H](CC)C1	1885305763	OBUVDEKUYQFFHD-UONOGXRCSA-N	194.362	4.949	30	10	AJEE	
C=CCC(CC=C)C[C@@H](CC)CCC	1893799134	YTMYOMPDFUOSNS-ZDUSSCGKSA-N	194.362	4.971	30	10	AJEE	
C=CCC(CC=C)C[C@@H]1CC[C@H](C)C1	1888183750	UOZFSAIAPUEODK-GXTWGEPZSA-N	192.346	4.581	30	10	AJEE	
C=C(C)CCC1CCC(CCC)CC1	1889714276	KTLUYNRIAVZEDV-UHFFFAOYSA-N	194.362	4.949	30	10	AJEE	
C=C(C)CCCCCCC(C)(C)C	2241945529	HRGVBLXRYMOJBJ-UHFFFAOYSA-N	182.351	4.949	30	10	AJEE	
C=C(CC)CC1CCC(CC)CC1	1954022175	CQUHZUYDXQSTKN-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@@H](C)C[C@H](C)CC(C)C	1954371582	FVBNLEHCWQGKDO-CHWSQXEVSA-N	182.351	4.661	30	10	AJEE	
CCC[C@](C)(C#N)CCCC(C)(C)C	1956211700	WGSHCWHUDMIFFT-ZDUSSCGKSA-N	195.350	4.533	30	10	AJEE	
C=C(C)CCCC[C@H](C)[C@@H](C)CC	2241941843	JOKOTYQQJVXIMU-STQMWFEESA-N	182.351	4.805	30	10	AJEE	
CCCCCCCC(C)=C(C)C	148533737	MNHWJIBTLGMCTK-UHFFFAOYSA-N	168.324	4.703	30	10	AJEE	
C=CC1(CCCC(C)(C)CC)CCC1	1956547282	UTVYOVZASNMBHL-UHFFFAOYSA-N	194.362	4.949	30	10	AJEE	
CCCCCCCCC(C)=C(F)F	2209386915	XNPIPIISERBDKR-UHFFFAOYSA-N	190.277	4.908	30	10	AJEE	
C=C(C)CCCCC=C1CCCC1	2241937725	FPVHRTIUSWFVAJ-UHFFFAOYSA-N	178.319	4.623	30	10	AJEE	
C=CCC[C@@H](C)C[C@H](C)C(C)(C)C	1954376867	UISDWZKHAYZZNY-NEPJUHHUSA-N	182.351	4.661	30	10	AJEE	
C=CCC[C@H](C)[C@H]1CCCC[C@H]1CC	1955219755	HQTBMHMBPVUWSE-BFHYXJOUSA-N	194.362	4.805	30	10	AJEE	
C=CCCCC[C@H](C)[C@H](C)C(C)C	1889009433	DTHFDDLTFCARGR-QWHCGFSZSA-N	182.351	4.661	30	10	AJEE	
[CH2]CCCCCCCCCCC	112925151	GDNCXORZAMVMIW-UHFFFAOYSA-N	169.332	4.741	30	10	AJEE	
C=CCC[C@@H]1CC[C@@H]2CCCC[C@H]2C1	2210031813	GXUBINULALGKFI-RDBSUJKOSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCC[C@H]1CCC[C@H](C)C1	2241285279	ZCDOWNLDGKUPLJ-STQMWFEESA-N	180.335	4.559	30	10	AJEE	
C=C(CC(=C)C(C)(C)C)C(C)(C)C	200400270	GLQCEFAZIJZRGC-UHFFFAOYSA-N	180.335	4.581	30	10	AJEE	
C=CCC[C@@H](C)C1CCC(CC)CC1	1955221142	RGAATQLTKIJKJB-IYXRBSQSSA-N	194.362	4.805	30	10	AJEE	
[N-]=[N+]=Nc1ccccc1C=C1CCCC1	238536050	AKNVSEZJULEZAT-UHFFFAOYSA-N	199.257	4.586	30	10	AJEE	
C=CCCC=C(C)CCCC(C)C	1888065805	KBIDJSLNFRYISQ-UHFFFAOYSA-N	180.335	4.725	30	10	AJEE	
C=C(C)CCCCC1[C@@H]2CCCC[C@@H]12	2241941971	NTBCAJQHDWBUDR-KBPBESRZSA-N	192.346	4.559	30	10	AJEE	
CCCCCCCC(C#N)(CC)CC	1956204869	WOBMYTVBIKTWFV-UHFFFAOYSA-N	195.350	4.677	30	10	AJEE	
C=CC[C@H](C)C[C@H](CC)CCCC	715795990	LQPTXOKFASEGAG-QWHCGFSZSA-N	182.351	4.805	30	10	AJEE	
C=CCCCC[C@H]1CC2CCC1CC2	821963647	QIAWFMZWINWCSK-RUXDESIVSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCCC[C@H](C)CC	168249570	DOPPHBMPNMHXPR-GFCCVEGCSA-N	168.324	4.559	30	10	AJEE	
C=C(C)CCC1CCC(CC)CC1	1883223859	XLLXGPXGMYYPIO-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
CCCCCCCCCC(C)(C)C#N	114453627	QNDRVMDWGFNBPF-UHFFFAOYSA-N	195.350	4.677	30	10	AJEE	
C=CCCCC1CC2(C1)CC(C)(C)C2	1886159186	JKYOZGDKCDHDRJ-UHFFFAOYSA-N	192.346	4.559	30	10	AJEE	
CCCCCCCCC1=CCCC1	81162475	HUTUSVKGTVCLRO-UHFFFAOYSA-N	180.335	4.847	30	10	AJEE	
CCCCCCC[C@@](C)(C#N)CCC	1956211789	WYDTXFXJHIXWMN-ZDUSSCGKSA-N	195.350	4.677	30	10	AJEE	
C#CCCCCCCCCCC(=C)C	2241945310	ACHRBMRAFYVKQB-UHFFFAOYSA-N	192.346	4.707	30	10	AJEE	
C=CCCCCC[C@@H]1CCC[C@H](C)C1	1885306524	XLIMVZWEIAQDMN-UONOGXRCSA-N	194.362	4.949	30	10	AJEE	
C=CCC(C=C1CCCCC1)CC=C	1888183351	MZLROEBBBMSWKL-UHFFFAOYSA-N	190.330	4.645	30	10	AJEE	
C=C(CC)CC12CC(CC(C)C)(C1)C2	1892833828	ZAIPRWYXYXYZRA-UHFFFAOYSA-N	192.346	4.559	30	10	AJEE	
CCCC[C@@](C#N)(CC)[C@@H](C)CCC	1956203275	IEIUUSHTUPCBFX-QWHCGFSZSA-N	195.350	4.533	30	10	AJEE	
C=C(CC)CC[C@H](C)C1CCCCC1	1956825260	BTXXLUXKGMMTJX-ZDUSSCGKSA-N	194.362	4.949	30	10	AJEE	
C=CCCC[C@H](CC)CCCC	104514619	GYYBOJFISDAPAK-GFCCVEGCSA-N	168.324	4.559	30	10	AJEE	
C=CCCC[C@@H](C)C1CCCCC1	404459390	RXELQYAIIZWHPG-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
CCCCCCCC1CC(C)(C)C1	1889480634	CNTGWEXYTISARC-UHFFFAOYSA-N	182.351	4.783	30	10	AJEE	
C=CCCC[C@H](C)C1CCCCC1	404459391	RXELQYAIIZWHPG-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=CCCCC[C@@H](CC)CCCC	404468226	OINFAQIMNIZGSA-ZDUSSCGKSA-N	182.351	4.949	30	10	AJEE	
C=CCC[C@H](C)CCC(CC)CC	1887772581	ZPSPPGPUUHRYIT-LBPRGKRZSA-N	182.351	4.805	30	10	AJEE	
C=CC[C@@H](C)C[C@H]1CCCC(C)(C)C1	1902496931	NQQDEZXIIVUBAX-CHWSQXEVSA-N	194.362	4.805	30	10	AJEE	
CCCCCCCCC1CC=CC1	692070389	INKBNGORKGYWIQ-UHFFFAOYSA-N	180.335	4.703	30	10	AJEE	
C=CCCCCC(C)(CC)CC	1880799101	IHYHRCIHRUXUIB-UHFFFAOYSA-N	168.324	4.559	30	10	AJEE	
CCCC[C@@H](CC)C[C@](C)(C#N)CC	83775817	GCEHKRJLZHBEFP-CHWSQXEVSA-N	195.350	4.533	30	10	AJEE	
C=C(CC)CCCC1CCCCC1	1954022837	NFCKYONBOXUBTH-UHFFFAOYSA-N	180.335	4.703	30	10	AJEE	
C=CCC[C@H](C)[C@H]1CCCC[C@@H]1CC	1955219757	HQTBMHMBPVUWSE-MELADBBJSA-N	194.362	4.805	30	10	AJEE	
C=CCC[C@H](C)C1CCC(CC)CC1	1955221141	RGAATQLTKIJKJB-HSBZDZAISA-N	194.362	4.805	30	10	AJEE	
C=C(C)CCC[C@@H]1CCC(C)(C)C1	1892860480	JRKFMDPXLSNAPG-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@H](C)C1CCCCCC1	1954374184	WPPDLIMHGUYLQK-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@H](C)[C@@H](C)[C@H](C)C(C)C	1888936273	KWNKZYRXSMYXCH-YNEHKIRRSA-N	182.351	4.517	30	10	AJEE	
C=CC[C@H](C)C[C@@H]1CCCC(C)(C)C1	1902496938	NQQDEZXIIVUBAX-STQMWFEESA-N	194.362	4.805	30	10	AJEE	
CCCCCCCCCC/C=C/O	100496838	CQKHFONAFZDDKV-VAWYXSNFSA-N	184.323	4.589	30	10	AJEE	
C=CCCC[C@@H]1CCC[C@@H](CC)C1	404449440	FKRRGGNNTPIBHO-CHWSQXEVSA-N	180.335	4.559	30	10	AJEE	
C=CCCC[C@@H]1CCCC(C)(C)C1	1954751467	SJISQCRTYWQFCO-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=CCC(CC=C)C1=CCCCCC1	1888196111	WJVYCQSFUMQWDK-UHFFFAOYSA-N	190.330	4.645	30	10	AJEE	
C=C(CC)CC[C@H]1CCC(C)(C)C1	1890727921	UXHZMTMKFOILSQ-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@@H](C)CCCC(C)(C)C	1954373513	QHQHGAYRIQZUDM-GFCCVEGCSA-N	182.351	4.805	30	10	AJEE	
C=C(C)CCCCC[C@H]1CCC[C@H]1C	2241951052	WTTOVXHGROCSTE-KGLIPLIRSA-N	194.362	4.949	30	10	AJEE	
CCCCCCCC[C@H](C)CC	2564124	HTZWVZNRDDOFEI-GFCCVEGCSA-N	170.340	4.783	30	10	AJEE	in-vitro
C=C(CC)CC1=CCCCCCC1	1954023187	SOJJGEVNPSPPEX-UHFFFAOYSA-N	178.319	4.623	30	10	AJEE	
C=CC[C@@H](C)CCC(C(C)C)C(C)C	1887931753	YKVWMEAUOIJDAO-CYBMUJFWSA-N	196.378	4.907	30	10	AJEE	
C=CCC(CC=C)[C@H]1CCCC[C@H]1C	1888195402	LGFINFQFNFRZRP-OCCSQVGLSA-N	192.346	4.581	30	10	AJEE	
C=CCC[C@@H](C)CC1(C)CCCC1	1954373477	QBINPQCDTVJENQ-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@@H](C)CCC1CCCCC1	1955219438	DLOVKGNOVKBUFO-CYBMUJFWSA-N	194.362	4.949	30	10	AJEE	
C=C(C)CCCC[C@@H](C)CCC	2241945226	XJANQLNMNVXNSH-LBPRGKRZSA-N	168.324	4.559	30	10	AJEE	
C=CCCCCCCC(C)(C)CC	1882190135	ZWDYQRXUXAMKNU-UHFFFAOYSA-N	182.351	4.949	30	10	AJEE	
CCCCCC/C=C\[C@@H](C)CC	137576582	FOCAIPNHDGQZST-WEHUKYGOSA-N	168.324	4.559	30	10	AJEE	
C=CCCCC[C@H]1[C@H]2CCCCC[C@@H]12	1885310627	YYFBDWAYEDATDK-BTTYYORXSA-N	192.346	4.559	30	10	AJEE	
C=CCCCC[C@@H](CC)CCC	1893786061	SNIQUZICOKOGDC-LBPRGKRZSA-N	168.324	4.559	30	10	AJEE	
C=CCCCC[C@H](C)C1CCCCC1	404487675	MQCDYYYDHLFZLE-ZDUSSCGKSA-N	194.362	4.949	30	10	AJEE	
C=C(C)CCCCC1CC(CC)C1	2241941416	TWZFDHQZUGPLSK-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=C1C[C@@H](C[C@H](C)B(C)C)C[C@@H](C)C1	256479251	FHNQJMBZRAETCA-RWMBFGLXSA-N	192.155	4.513	30	10	AJEE	
C=C(C)CCCC[C@H]1CC[C@@H](C)C1	2241950756	SEKHMSSLZRSGSX-OLZOCXBDSA-N	180.335	4.559	30	10	AJEE	
CCCCCCCCC[C@@H](C)N=[N+]=[N-]	196753790	ZOWAAVBHXMJDJE-LLVKDONJSA-N	197.326	4.826	30	10	AJEE	
CCCCCCCC1(C)CCC1	225470492	IMIGZCJHPDQCPR-UHFFFAOYSA-N	168.324	4.537	30	10	AJEE	
C=C1CC(C[C@H]2CCCC[C@@H]2CC)C1	1885761060	HQSVBHFPOOIBMN-UONOGXRCSA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@H](C)CC1CCCCC1	1954377173	WQILFBPIOGNVIZ-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=CC[C@@H](C)CCC1CCCCC1	715816184	VWCUNIYVNIDATH-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
CCCC[C@@](C)(C#N)CCCC(C)C	1956203073	GBSBGOKHXJBTKL-CYBMUJFWSA-N	195.350	4.533	30	10	AJEE	
C=C(C)CCCCC[C@H](C)C(C)C	2241950786	SUMGJDGXSRLGOI-ZDUSSCGKSA-N	182.351	4.805	30	10	AJEE	
C=CC1(C[C@@H]2CCCC[C@H]2C)CCC1	1956542520	CJIVOVXFHVVLES-OLZOCXBDSA-N	192.346	4.559	30	10	AJEE	
C=CCCCCCCC1CCCC1	215649008	VXXAPQAFRHIOBP-UHFFFAOYSA-N	180.335	4.703	30	10	AJEE	
C=CC1(C[C@@H]2CCC(C)(C)C2)CCC1	1956540335	GLYNHICRPHHNIZ-GFCCVEGCSA-N	192.346	4.559	30	10	AJEE	
CCCCCCCCCCC=CO	1911647048	CQKHFONAFZDDKV-UHFFFAOYSA-N	184.323	4.589	30	10	AJEE	
C=C(C)C[C@@H]1C[C@@H](C)CC[C@@H]1C(C)C	211690543	AKIXZEDXQPJOBG-BFHYXJOUSA-N	194.362	4.661	30	10	AJEE	
C=C1C[C@H]1CC[C@H]1CCCC(C)(C)C1	1902494653	DGKCFQAUVXIECR-CHWSQXEVSA-N	192.346	4.559	30	10	AJEE	
CCCC[C@](C)(C#N)C[C@H](C)CCC	1956203373	JJDHFTBSCPLXFN-OLZOCXBDSA-N	195.350	4.533	30	10	AJEE	
CCCC[C@](C)(C#N)C[C@@H](C)CCC	1956203375	JJDHFTBSCPLXFN-STQMWFEESA-N	195.350	4.533	30	10	AJEE	
C=C(C)CCCC[C@H]1CCC(C)(C)C1	2241941330	QERIOJJVTIAXTD-ZDUSSCGKSA-N	194.362	4.949	30	10	AJEE	
C=C1CC(CC[C@@H]2CCC(C)(C)C2)C1	1891159906	JKZMNTDXGMOWHF-GFCCVEGCSA-N	192.346	4.559	30	10	AJEE	
C=CCCC[C@H]1CCCC[C@H]1CC	404473430	TXLZUTFDHLWMMF-OLZOCXBDSA-N	180.335	4.559	30	10	AJEE	
C=C1CC(C[C@@H]2CCCC(C)(C)C2)C1	1885759225	JDMBOEUCPUZUQU-LBPRGKRZSA-N	192.346	4.559	30	10	AJEE	
C=C1CC(CC[C@@H]2CCC[C@@H](C)C2)C1	1885762341	YDPNJXIRTUKFFW-YPMHNXCESA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@H](C)[C@@H](C)[C@@H](C)C(C)C	1888936271	KWNKZYRXSMYXCH-RWMBFGLXSA-N	182.351	4.517	30	10	AJEE	
C=C(C)CC[C@@H]1C[C@H]2CCC[C@H](C2)C1	2209448090	DHBYFWJPEPVBDJ-WDNDVIMCSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCCC1CCC(C)CC1	2241945487	GOIVZXRFVFHFHI-UHFFFAOYSA-N	194.362	4.949	30	10	AJEE	
C=C1C[C@H]1CC[C@@H](CC)CCCC	1954410016	NQWFGYRAZPISTI-QWHCGFSZSA-N	180.335	4.559	30	10	AJEE	
C=CCC(CC=C)C[C@H](C)CC(C)C	1888183984	YLPMQKLWDLPILZ-CYBMUJFWSA-N	194.362	4.827	30	10	AJEE	
C=C(C)CCCCC(=C)C(C)(C)C	2241950562	PIIMMNZRTHUOPS-UHFFFAOYSA-N	180.335	4.725	30	10	AJEE	
C=C[C@H]1CC=CCCCCCCCC1	256880854	OEPDAAGQKSPQFI-AWEZNQCLSA-N	192.346	4.869	30	10	AJEE	
C=C(C)CCC[C@@H]1CCC[C@H](C)C1	2241285278	ZCDOWNLDGKUPLJ-QWHCGFSZSA-N	180.335	4.559	30	10	AJEE	
C=C1C[C@H]1CCC[C@H]1CCC(C)(C)C1	1892860572	KUXXNPPRAYHYSY-QWHCGFSZSA-N	192.346	4.559	30	10	AJEE	
CCCC[C@](C#N)(CC)[C@H](C)CCC	1956203274	IEIUUSHTUPCBFX-OLZOCXBDSA-N	195.350	4.533	30	10	AJEE	
CCCCCCC[C@](C)(C#N)CCC	1956211788	WYDTXFXJHIXWMN-CYBMUJFWSA-N	195.350	4.677	30	10	AJEE	
C=CCCCCCC1CCCCC1	404475580	WHABMHPYTKGCEP-UHFFFAOYSA-N	180.335	4.703	30	10	AJEE	
C=CCCCC[C@@H](C)[C@@H](C)C(C)C	1889009432	DTHFDDLTFCARGR-OLZOCXBDSA-N	182.351	4.661	30	10	AJEE	
CCCC[C@@](C#N)(CC)[C@H](C)CCC	1956203273	IEIUUSHTUPCBFX-CHWSQXEVSA-N	195.350	4.533	30	10	AJEE	
C=CCCCC[C@H]1CCC(C)(C)C1	1882188955	ODPOZUFWOIMSAL-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=C(CC)CC[C@H]1C[C@@H]2CCC[C@@H]2C1	1886164781	REAYESQWDKYTRK-ZSOGYDGISA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@H](C)CCC1CCCC1	1954374005	VIWMNFWZSNPJIJ-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=CCCCC[C@H](C)c1ccccc1	137080026	FALKMRAYKQJUAV-ZDUSSCGKSA-N	188.314	4.537	30	10	AJEE	
CCCCCCCC1=CCCCC1	100982349	XDUFGMTUKHRHSO-UHFFFAOYSA-N	180.335	4.847	30	10	AJEE	
CCCCCCCCCc1ccco1	104832014	BIRIRZLNKYBSCQ-UHFFFAOYSA-N	194.318	4.573	30	10	AJEE	
C=CCCCCC[C@@H]1CC[C@@H](C)C1	1882188943	OBQZDTSITWIYQG-CHWSQXEVSA-N	180.335	4.559	30	10	AJEE	
C=CC[C@@H](C)CC[C@H]1CCC(C)(C)C1	1892859927	DAVVDJWJKFEPSH-OLZOCXBDSA-N	194.362	4.805	30	10	AJEE	
C=CC[C@H](C)C[C@@H](CC)CCCC	715795991	LQPTXOKFASEGAG-STQMWFEESA-N	182.351	4.805	30	10	AJEE	
C=C(C)CCCC[C@@H]1CCCC[C@@H]1F	2241951266	ZZOBYNVXOPPFOA-OLZOCXBDSA-N	198.325	4.651	30	10	AJEE	
C=CCCCCCC1CCC(F)CC1	1885306273	URXAXZVVHLPCFH-UHFFFAOYSA-N	198.325	4.651	30	10	AJEE	
C=CCCCCC[C@H]1CCC[C@@H](C)C1	1885306523	XLIMVZWEIAQDMN-KGLIPLIRSA-N	194.362	4.949	30	10	AJEE	
C=CCCCCC1C[C@H]2CCC[C@@H]2C1	1886165085	UPHAGRJOKUEXJW-ZIAGYGMSSA-N	192.346	4.559	30	10	AJEE	
C=C1C[C@@H]1CCC[C@H]1CCC[C@@H](C)C1	2241283491	BYMCSDXAZGELAU-BNOWGMLFSA-N	192.346	4.559	30	10	AJEE	
C=C1CC(C[C@@H]2CCC[C@H](CC)C2)C1	1885761017	GZMITXMDTKYAJE-QWHCGFSZSA-N	192.346	4.559	30	10	AJEE	
C=CC1(C[C@@H](C)CCC(C)C)CCC1	1956547816	QFKSYGAWDUHTTD-ZDUSSCGKSA-N	194.362	4.805	30	10	AJEE	
C=C1C[C@H]1CC[C@H](C)C1CCCCC1	1955315320	FYBZXAWZPJRPDC-SMDDNHRTSA-N	192.346	4.559	30	10	AJEE	
C=C(C)[C@H]1CCC(C)(C)C[C@H]1C(=C)C	140761507	MAARVJXYMLMANN-OLZOCXBDSA-N	192.346	4.581	30	10	AJEE	
C=C(C(C)C)[C@H](CC)[C@H](C)C(C)C	697489108	QJCMUMKEEGPMPM-OLZOCXBDSA-N	182.351	4.517	30	10	AJEE	
C=C(CC)CCCCC(C)(C)C	1953687970	VYVGZAKCBJFITJ-UHFFFAOYSA-N	168.324	4.559	30	10	AJEE	
C=CCCC1=CC[C@H](C(C)(C)C)CC1	1885640071	YUCMSHWIZFCVTO-ZDUSSCGKSA-N	192.346	4.725	30	10	AJEE	
C=C(CC)CC[C@@H]1C[C@@H]2CCC[C@@H]2C1	1886164778	REAYESQWDKYTRK-BTTYYORXSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCC[C@H]1CC(C)(C)[C@@H]1C	1889285820	KUFXARUIDGXVLS-OLZOCXBDSA-N	194.362	4.805	30	10	AJEE	
C=CCCCC[C@@H]1CC[C@H](C)[C@@H](C)C1	1885305023	FSEKZNHTTSBHMF-MELADBBJSA-N	194.362	4.805	30	10	AJEE	
CCCCCCCC1CC(=C2CC2)C1	1885759228	JHIFVPRKRHOXMT-UHFFFAOYSA-N	192.346	4.847	30	10	AJEE	
CCCCCC/C=C/C=C/C=C/Cl	59202532	ZSCHXIULKWXZKC-SNUJAXHWSA-N	198.737	4.822	30	10	AJEE	
C1#CCCCCCCCCCCCC1	115323246	JGKWLXSZONBRGR-UHFFFAOYSA-N	192.346	4.685	30	10	AJEE	
C=C(F)CCC1CCC(CCC)CC1	1889715907	YSITUELLMLFYPG-UHFFFAOYSA-N	198.325	4.856	30	10	AJEE	
C=C(C)CCCCC(CC)CC	2241945036	POFCUTMZIRRRJO-UHFFFAOYSA-N	168.324	4.559	30	10	AJEE	
C=C(C)CCCC[C@@H]1CC(C)(C)[C@H]1C	1889285821	KUFXARUIDGXVLS-QWHCGFSZSA-N	194.362	4.805	30	10	AJEE	
C=CCC(CC=C)[C@@H](C)[C@H](C)C(C)C	1888937526	QBIWKDPMPMDIRG-OLZOCXBDSA-N	194.362	4.683	30	10	AJEE	
C=C(CC)C[C@H]1CCC[C@@H](CC)C1	1954022338	GGTVJKGFRNSCSM-CHWSQXEVSA-N	180.335	4.559	30	10	AJEE	
C=CCCCCC[C@H]1CC[C@H](C)CC1	1889696473	MWECNOPJBWTERB-HDJSIYSDSA-N	194.362	4.949	30	10	AJEE	
C=C(CC)CCC1CCC(CC)CC1	1889715929	YXMMGILLJAMPNF-UHFFFAOYSA-N	194.362	4.949	30	10	AJEE	
C=C(C)CC[C@H](C)C1CCCCC1	688964480	YOTXCVHTMPBQSE-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=CCCCC[C@H]1CCCC[C@H]1CC	1885305369	JTFDKQUQECIRME-KGLIPLIRSA-N	194.362	4.949	30	10	AJEE	
C=C1CC(C[C@@H]2CCC[C@@H](CC)C2)C1	1885761015	GZMITXMDTKYAJE-CHWSQXEVSA-N	192.346	4.559	30	10	AJEE	
C=C(CC)CCC[C@H]1CCC[C@H](C)C1	2241284867	UTGLUOOHDPEMAB-KBPBESRZSA-N	194.362	4.949	30	10	AJEE	
C=C(C)CCCCC[C@@H]1CC[C@H](F)C1	2241941630	BPLWMGOXHCDKFI-OLZOCXBDSA-N	198.325	4.651	30	10	AJEE	
C=CCCC[C@H]1C[C@H]2CCC[C@H]1CC2	1888298971	SFALGVSXUKKCAJ-IHRRRGAJSA-N	192.346	4.559	30	10	AJEE	
C=CCCCC[C@@H]1CCC[C@H](C)C1	404465278	LRXNBFOBNXDUJF-QWHCGFSZSA-N	180.335	4.559	30	10	AJEE	
C=C(C)CCC[C@H]1CCC(C)(C)C1	1892860481	JRKFMDPXLSNAPG-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=C(C)CC[C@@H](C)C1CCCCC1	688964474	YOTXCVHTMPBQSE-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=C(C)CCCC[C@@H]1CCC[C@@H](C)C1	2241946301	FMRJWGDBBIKFSW-ZIAGYGMSSA-N	194.362	4.949	30	10	AJEE	
C=CC[C@@H](C)C[C@@H](C)C1CCCCC1	715807620	QVPNVPWCAPXAQN-CHWSQXEVSA-N	194.362	4.805	30	10	AJEE	
C=CCC[C@H](C)C1C[C@@H](C)C[C@H](C)C1	1955219009	AHPFHKIFCNSEEQ-AVGNSLFASA-N	194.362	4.661	30	10	AJEE	
C=CCCC[C@H]1CCC[C@@H](CC)C1	404449441	FKRRGGNNTPIBHO-OLZOCXBDSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@H](C)C[C@@H]1CCC[C@H](C)C1	1955219174	BHOGGJYEFJNXNI-IHRRRGAJSA-N	194.362	4.805	30	10	AJEE	
C=CCCCCC[C@@H](C)CC(C)C	138574352	YRSQTTRBRRUPGF-CYBMUJFWSA-N	182.351	4.805	30	10	AJEE	
C=C(CC)CCC1C[C@@H](C)C[C@H](C)C1	1956841469	XFSGPJLJXFRFBK-STQMWFEESA-N	194.362	4.805	30	10	AJEE	
C=CC1(CC[C@@H]2CCC[C@@H]2C)CCC1	1956542862	AYTMBNZXDDJZQC-STQMWFEESA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@H](C)CCCC(C)(C)C	1954373514	QHQHGAYRIQZUDM-LBPRGKRZSA-N	182.351	4.805	30	10	AJEE	
C=C(C)CCCC[C@H]1CCC1(C)C	2241941423	UCSHBSWVMFMDHE-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=C(CC)CCCC(CC)CC	139456422	NTFOEFOGWULXLL-UHFFFAOYSA-N	168.324	4.559	30	10	AJEE	
C=CCC(CC=C)[C@H](C)[C@@H](C)C(C)C	1888937527	QBIWKDPMPMDIRG-QWHCGFSZSA-N	194.362	4.683	30	10	AJEE	
C=C(CC)c1ccc(C)c(C(C)C)c1	95828815	VLOXIEHLFDTQRN-UHFFFAOYSA-N	188.314	4.542	30	10	AJEE	
C=C1C[C@@H]1CCC[C@H]1CCC(C)(C)C1	1892860573	KUXXNPPRAYHYSY-STQMWFEESA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@H](C)C[C@H](C)C(C)(C)C	1954376869	UISDWZKHAYZZNY-RYUDHWBXSA-N	182.351	4.661	30	10	AJEE	
C=CC1(CC[C@H]2CCC[C@@H]2C)CCC1	1956542859	AYTMBNZXDDJZQC-QWHCGFSZSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCC[C@@H](C)[C@H](C)CC	2241941840	JOKOTYQQJVXIMU-CHWSQXEVSA-N	182.351	4.805	30	10	AJEE	
C=CCCCCCCC(F)(F)CC	1882189852	WXNPXLBRTJTADC-UHFFFAOYSA-N	190.277	4.558	30	10	AJEE	
C=C(CC)C[C@@H]1CCC[C@@H](CC)C1	1954022339	GGTVJKGFRNSCSM-OLZOCXBDSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@@H](C)CCCCCCC	59699622	JTROPRBAFVLIGH-CYBMUJFWSA-N	182.351	4.949	30	10	AJEE	
C=CCCCC[C@H]1CC[C@H](CC)CC1	1889697361	YVHRCYCAIDZBCC-HDJSIYSDSA-N	194.362	4.949	30	10	AJEE	
CCCCCCCCC/C=C\Cl	198562306	KSWQCTDANYDRPR-KHPPLWFESA-N	188.742	4.880	30	10	AJEE	
C=C1C[C@H]1CCCCCCCCC	1954410417	QYVJSXZKBRAGAS-CYBMUJFWSA-N	180.335	4.703	30	10	AJEE	
C=C(F)CC1CCC(C(C)(C)C)CC1	1885878689	DSIGUHCCUCPQTE-UHFFFAOYSA-N	198.325	4.712	30	10	AJEE	
C=CC[C@H](C)[C@H]1CCC2(CCCC2)C1	1955040410	MZRSQTLRDGJZIH-STQMWFEESA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCC[C@H]1CC(C)(C)[C@H]1C	1889285822	KUFXARUIDGXVLS-STQMWFEESA-N	194.362	4.805	30	10	AJEE	
C=C(C(C)C)[C@@H](CC)[C@@H](C)C(C)C	697489111	QJCMUMKEEGPMPM-QWHCGFSZSA-N	182.351	4.517	30	10	AJEE	
CCCC[C@](C#N)(CC)[C@@H](C)CCC	1956203276	IEIUUSHTUPCBFX-STQMWFEESA-N	195.350	4.533	30	10	AJEE	
C=CC1(CC[C@@H]2CC[C@H](C)C2)CCC1	1956540340	GMHFJUIUBDNKGK-STQMWFEESA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@@H](C)C[C@H]1CC[C@H](C)CC1	1889714512	MSANKKCQJUJRFF-MGPQQGTHSA-N	194.362	4.805	30	10	AJEE	
C=CCC(CC=C)[C@@H]1CCC[C@H](C)C1	1888195343	KPUAFWWKTFOGFJ-GXTWGEPZSA-N	192.346	4.581	30	10	AJEE	
C=CCCCCC1CCC(CC)CC1	1885306671	YVHRCYCAIDZBCC-UHFFFAOYSA-N	194.362	4.949	30	10	AJEE	
C=CC[C@@H](C)C[C@@H](CC)CCCC	715795987	LQPTXOKFASEGAG-OLZOCXBDSA-N	182.351	4.805	30	10	AJEE	
C=CCCCC[C@H]1CCC[C@H](CC)C1	1885305761	OBUVDEKUYQFFHD-KBPBESRZSA-N	194.362	4.949	30	10	AJEE	
C=CCC[C@H](C)C[C@H]1CCC[C@H](C)C1	1955219175	BHOGGJYEFJNXNI-MELADBBJSA-N	194.362	4.805	30	10	AJEE	
C=C(C)CCCC[C@@H]1CCC[C@H](C)C1	2241946300	FMRJWGDBBIKFSW-UONOGXRCSA-N	194.362	4.949	30	10	AJEE	
C=C(CCC)c1cccc2ccccc12	59673933	NLZLEJSBJIISSB-UHFFFAOYSA-N	196.293	4.653	30	10	AJEE	
C=CC[C@H](C)c1ccc2ccccc2c1	136610762	OGIQTPGHPZOPCO-LBPRGKRZSA-N	196.293	4.519	30	10	AJEE	
C=C(C)CCCC[C@@H]1[C@H]2CCCC[C@H]21	2241941973	NTBCAJQHDWBUDR-ZSOGYDGISA-N	192.346	4.559	30	10	AJEE	
C=CCCCC[C@@H](C)C1CCCCC1	404487674	MQCDYYYDHLFZLE-CYBMUJFWSA-N	194.362	4.949	30	10	AJEE	
C=CC1(C[C@@H](C)[C@@H](C)C(C)C)CCC1	1888937319	PBXDAQBBTQQZFU-OLZOCXBDSA-N	194.362	4.661	30	10	AJEE	
C=CCC[C@H](C)[C@@H]1CCC[C@@H](CC)C1	1955219041	ALSIHSMACQDFTJ-BFHYXJOUSA-N	194.362	4.805	30	10	AJEE	
C=CCCC[C@H]1CCCC(C)(C)C1	1954751470	SJISQCRTYWQFCO-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
CCCCCCCCCC1CC1	60025615	DTLFSMAJSOYMCO-UHFFFAOYSA-N	168.324	4.537	30	10	AJEE	biogenic,in-vitro
CCCCCC[C@](C#N)(CC)C(C)C	1886267870	OTBMYMXXBRZSQY-ZDUSSCGKSA-N	195.350	4.533	30	10	AJEE	
C=CCC(CC=C)CCCCCC	137746815	CLJDLKMVDWKJRB-UHFFFAOYSA-N	180.335	4.725	30	10	AJEE	
C=C1CC(CCCCCCC(C)C)C1	1885760048	TXRHMQRKQKLODC-UHFFFAOYSA-N	194.362	4.949	30	10	AJEE	
C=CCC[C@@H](C)[C@@H]1CCCC(C)(C)C1	1956135669	QCCJQAHJIONGTD-CHWSQXEVSA-N	194.362	4.805	30	10	AJEE	
C=CC[C@@H](C)[C@@H]1CCC2(CCCC2)C1	1955040407	MZRSQTLRDGJZIH-CHWSQXEVSA-N	192.346	4.559	30	10	AJEE	
C=CC[C@H](C)CCCCCC(C)C	231433939	HLTHIQUQYATZSX-ZDUSSCGKSA-N	182.351	4.805	30	10	AJEE	
C=C(C)CCCCC1[C@H]2CCCC[C@H]12	2241941972	NTBCAJQHDWBUDR-ZIAGYGMSSA-N	192.346	4.559	30	10	AJEE	
C=CCCC[C@@H](CC)CCCC	104514624	GYYBOJFISDAPAK-LBPRGKRZSA-N	168.324	4.559	30	10	AJEE	
C=C[C@H](C)/C(=C/Cl)C1CCCCC1	306320565	BDBFZOXMIDHWGY-JMZICWNOSA-N	198.737	4.512	30	10	AJEE	
C=C(CC)C[C@H]1CCC2(CCCC2)C1	1956840833	ZUDORWFGUJKQBN-CYBMUJFWSA-N	192.346	4.703	30	10	AJEE	
C=CCC(CC=C)[C@H](C)[C@H](C)C(C)C	1888937525	QBIWKDPMPMDIRG-CHWSQXEVSA-N	194.362	4.683	30	10	AJEE	
C=CC[C@H](C)CC[C@H]1CCC[C@H](C)C1	2241283852	HHQPKUJCZWAXLE-MELADBBJSA-N	194.362	4.805	30	10	AJEE	
C=CCC[C@H](C)C[C@@H](CC)CCC	1893794192	ATSNLZFGURWPRD-STQMWFEESA-N	182.351	4.805	30	10	AJEE	
C=CCC(CC=C)C[C@H]1CC[C@@H](C)C1	1888183752	UOZFSAIAPUEODK-OCCSQVGLSA-N	192.346	4.581	30	10	AJEE	
C=CC1(CC[C@H](C)CC(C)C)CCC1	1956545145	HXMXPNRVXWJDMI-ZDUSSCGKSA-N	194.362	4.805	30	10	AJEE	
C=C1C/C=C/C(C)(C)C/C=C(/C)CC1	214335023	NFHLNYDFUOUFPZ-ZNLVGOBOSA-N	190.330	4.645	30	10	AJEE	
C=C(Cl)CC[C@@H](CC)CCCC	710621831	MNDUVUOCVPMCEY-NSHDSACASA-N	188.742	4.736	30	10	AJEE	
C=CCC(CC=C)[C@H]1CCC[C@@H](C)C1	1888195345	KPUAFWWKTFOGFJ-OCCSQVGLSA-N	192.346	4.581	30	10	AJEE	
C=CCCCC[C@@H]1C[C@@H](C)C[C@@H](C)C1	1929817515	GRQJELBARJGCLC-WDNDVIMCSA-N	194.362	4.805	30	10	AJEE	
CCC[C@@H](CC)CC(C#N)(CC)CC	1893772798	GIJBYMSGWZFSNN-GFCCVEGCSA-N	195.350	4.533	30	10	AJEE	
C=C(CC(C)(C)C)[C@H](C)CCCC	95828764	SPUFGRPBHHIBIE-LLVKDONJSA-N	182.351	4.805	30	10	AJEE	
C=C(C)[C@H]1CC(C)(C)CC[C@H]1C(=C)C	140760963	MAARVJXYMLMANN-QWHCGFSZSA-N	192.346	4.581	30	10	AJEE	
C=CCCCCCCCCCN=[N+]=[N-]	141768760	QRJPSFQONYKDAW-UHFFFAOYSA-N	195.310	4.604	30	10	AJEE	
C=CCC(CC=C)CCC(C)(C)CC	1888195917	SNWROOCDTRRFMJ-UHFFFAOYSA-N	194.362	4.971	30	10	AJEE	
C=C(CC)CCCCCCC(C)C	1954022206	DFADNRGTZKFBJK-UHFFFAOYSA-N	182.351	4.949	30	10	AJEE	
C=CC1(CC2CCCCCC2)CCC1	1956547227	OLQMOWCFALAYEG-UHFFFAOYSA-N	192.346	4.703	30	10	AJEE	
C=CC[C@@H](C)CCCCCCC	100941233	XOPDEIDKEIFVSU-GFCCVEGCSA-N	168.324	4.559	30	10	AJEE	
C=CCCCCCC(C)(C)CC	200404021	IVNSQTBHBQPLCU-UHFFFAOYSA-N	168.324	4.559	30	10	AJEE	
C=CCCCC[C@@H]1CCCC(C)(C)C1	1885306108	RUMUQCRSMNLMNT-CYBMUJFWSA-N	194.362	4.949	30	10	AJEE	
C=C(C)CCCCC[C@@H](C)C(C)C	2241950785	SUMGJDGXSRLGOI-CYBMUJFWSA-N	182.351	4.805	30	10	AJEE	
C=CC[C@H](C)C[C@H](C)CC(C)(C)C	715811537	DAUUWRGWHSZGGR-RYUDHWBXSA-N	182.351	4.661	30	10	AJEE	
CCCC[C@@](C#N)(CC)C(CC)CC	1956204714	VLMCWWSHNLYIKI-CYBMUJFWSA-N	195.350	4.533	30	10	AJEE	
C=C1C[C@H]1CCCC(C(C)C)C(C)C	1887930079	GZLOPHHEVCRQJH-CYBMUJFWSA-N	194.362	4.661	30	10	AJEE	
C=C(C)CCCC[C@@H]1C[C@H]2CC[C@H]1C2	2241947074	XYXWYPACETUVSF-MCIONIFRSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCC[C@H]1CC[C@H](C)C1	2241950758	SEKHMSSLZRSGSX-STQMWFEESA-N	180.335	4.559	30	10	AJEE	
C=CC[C@@H](C)C[C@@H](C)CC(C)(C)C	715811538	DAUUWRGWHSZGGR-VXGBXAGGSA-N	182.351	4.661	30	10	AJEE	
C=CCCCCC1CC(C2CCC2)C1	1885308693	MKXFQMUWIOYDIZ-UHFFFAOYSA-N	192.346	4.559	30	10	AJEE	
C=CCCCC[C@@H]1C[C@@H]2CCC[C@@H]2C1	1886165083	UPHAGRJOKUEXJW-BTTYYORXSA-N	192.346	4.559	30	10	AJEE	
C=C(CC)C[C@H]1CCCC[C@H]1CC	1954022466	IGOSEFGGADRLMZ-CHWSQXEVSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@H](C)[C@@H]1CCCC[C@H]1CC	1955219758	HQTBMHMBPVUWSE-MJBXVCDLSA-N	194.362	4.805	30	10	AJEE	
C=C(C)CCCC[C@H]1CCC[C@@H](C)C1	2241946299	FMRJWGDBBIKFSW-KGLIPLIRSA-N	194.362	4.949	30	10	AJEE	
C=CC1(C[C@H](C)[C@@H](C)C(C)C)CCC1	1888937322	PBXDAQBBTQQZFU-STQMWFEESA-N	194.362	4.661	30	10	AJEE	
C=CC1(CC[C@H]2CC[C@H](C)C2)CCC1	1956540339	GMHFJUIUBDNKGK-QWHCGFSZSA-N	192.346	4.559	30	10	AJEE	
C=CCC[C@@H](C)CC(C)(C)C(C)C	1954376802	TUGBDEWUVPOBDO-GFCCVEGCSA-N	182.351	4.661	30	10	AJEE	
C=C(CC)C[C@@H]1CCCC[C@@H]1CC	1954022469	IGOSEFGGADRLMZ-STQMWFEESA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@H](C)C[C@@H](C)CC(C)C	1954371589	FVBNLEHCWQGKDO-STQMWFEESA-N	182.351	4.661	30	10	AJEE	
CCCC[C@](C)(C#N)CCC(C)(C)C	1956203112	GLPQNCZYFGNXJE-ZDUSSCGKSA-N	195.350	4.533	30	10	AJEE	
C=CC[C@@H](C)C1=CC[C@H](C(C)C)CC1	1885638853	KRHDXYGGWFWVOR-OLZOCXBDSA-N	192.346	4.581	30	10	AJEE	
C=CCC(CC=C)CCC(C)(C)C	1888195377	KWZYJNNJQCEKJW-UHFFFAOYSA-N	180.335	4.581	30	10	AJEE	
C=C(C)CC[C@H]1C[C@H]2CCC[C@H](C2)C1	2209448088	DHBYFWJPEPVBDJ-BTTYYORXSA-N	192.346	4.559	30	10	AJEE	
CCCCCCCCCCC/C=C/O	105933701	ZPBPWARLHOEQHZ-OUKQBFOZSA-N	198.350	4.979	30	10	AJEE	
C=C1CC(C[C@@H]2CCCC[C@H]2CC)C1	1885761059	HQSVBHFPOOIBMN-KGLIPLIRSA-N	192.346	4.559	30	10	AJEE	
C=C(CC)CCC[C@@H]1CCC[C@@H](C)C1	2241284870	UTGLUOOHDPEMAB-ZIAGYGMSSA-N	194.362	4.949	30	10	AJEE	
CCCCCCC[C@H](C)CCC	111338608	KNMXZGDUJVOTOC-GFCCVEGCSA-N	170.340	4.783	30	10	AJEE	in-vitro
C=C(CC)CCC[C@H]1CCC[C@@H](C)C1	2241284868	UTGLUOOHDPEMAB-KGLIPLIRSA-N	194.362	4.949	30	10	AJEE	
C=C(C)CCCCCCCC#CCC	104516140	GFWNVAJGZWMCGK-UHFFFAOYSA-N	192.346	4.707	30	10	AJEE	
C=C(C)CCCCCCCC(F)F	2241950735	RUXCWKBCLQHDKN-UHFFFAOYSA-N	190.277	4.558	30	10	AJEE	
C=C/C=C/CCCCCCCCC	137075315	IRVGWDJFZXOKDK-FNORWQNLSA-N	180.335	4.869	30	10	AJEE	
C=CC/C=C(/CC)CCCCCC	209426819	ANLHPUREHYOVNO-QBFSEMIESA-N	180.335	4.869	30	10	AJEE	
C=CCC[C@@H](C)[C@@H](C)CCC(C)C	1954377027	VLROIZKEQWPDJX-OLZOCXBDSA-N	182.351	4.661	30	10	AJEE	
C=C=CCCCCCCCCCC	79979442	FRKMWTVMNWIZMP-UHFFFAOYSA-N	180.335	4.858	30	10	AJEE	
C=CCCCCC[C@@H]1CCC[C@@H](C)C1	1885306525	XLIMVZWEIAQDMN-ZIAGYGMSSA-N	194.362	4.949	30	10	AJEE	
C=CCCCCCCC(CC)CC	1887765826	FQKCNHOMRHXOHV-UHFFFAOYSA-N	182.351	4.949	30	10	AJEE	
C=C1C[C@H]1CCC[C@@H]1CCC(C)(C)C1	1892860570	KUXXNPPRAYHYSY-CHWSQXEVSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCCC1=CC[C@H](C)CC1	2241938505	QXSDLABKPSRIAT-ZDUSSCGKSA-N	192.346	4.869	30	10	AJEE	
C=C(C)CCCCC[C@@H](C)CCC	2241944789	GNHOVODZDWPOFZ-ZDUSSCGKSA-N	182.351	4.949	30	10	AJEE	
CCC[C@](C)(C#N)CCC(C)(C)CC	1956203170	GUDDWZUJDOUADF-ZDUSSCGKSA-N	195.350	4.533	30	10	AJEE	
CCCCCC/C=C/C(C)(C)C	82003338	FXXPTVZQBZYDNQ-ZHACJKMWSA-N	168.324	4.559	30	10	AJEE	
C=C(C)CCCC[C@H]1CCCC[C@H]1C	2241950471	NZWPCCNYKVZLCZ-KGLIPLIRSA-N	194.362	4.949	30	10	AJEE	
C=CCCCC1CC2CCCC(C1)C2	2209449841	XSUQUGIGZMADAO-UHFFFAOYSA-N	192.346	4.559	30	10	AJEE	
C=C1C[C@H](C)C[C@@H](C[C@@H](C)B(C)C)C1	256479253	FHNQJMBZRAETCA-XQQFMLRXSA-N	192.155	4.513	30	10	AJEE	
CCC(CC)CCC(C#N)(CC)CC	1887761431	RUUAPIASWJPXKC-UHFFFAOYSA-N	195.350	4.533	30	10	AJEE	
C=C(C)CCCC[C@H]1CCC[C@@H]1C	2241941230	NHKQIKJFSFXDHV-STQMWFEESA-N	180.335	4.559	30	10	AJEE	
C=C(C)C[C@H](CCC)CCCC	95902303	KQEGTQMSPBPBGA-GFCCVEGCSA-N	168.324	4.559	30	10	AJEE	
C=C(CC)CCC(C(C)C)C(C)C	1882940966	CSHNTPKOYKRRKP-UHFFFAOYSA-N	182.351	4.661	30	10	AJEE	
C=C(CC)CC[C@H]1CCCC(C)(C)C1	1902494664	DIMWZTZEMHGKAJ-CYBMUJFWSA-N	194.362	4.949	30	10	AJEE	
C=CC[C@@H](C)CC1CCCCCC1	1888230055	CEWGQYFMPDIHQZ-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=C(C)CCCCC(=C)[Si](C)(C)C	2241938860	XKSPOVKQOWEWSZ-UHFFFAOYSA-N	196.410	4.557	30	10	AJEE	
C=CC1(CCC(C)(C)CC)CCC1	1953896930	BUYNLWNALWDZAV-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
CCCCCCCC/C=C/N=[N+]=[N-]	136352123	XNOHBNDTILVGEI-MDZDMXLPSA-N	181.283	4.561	30	10	AJEE	
C=CCCC[C@@H]1CCCC[C@@H]1CC	404473432	TXLZUTFDHLWMMF-QWHCGFSZSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@@H](C)CC(C(C)C)C(C)C	1887920316	AEPYEYXWMFYABG-CYBMUJFWSA-N	196.378	4.907	30	10	AJEE	
C=C(C)C[C@@H]1C[C@H](C)CC[C@@H]1C(C)C	211690446	AKIXZEDXQPJOBG-MGPQQGTHSA-N	194.362	4.661	30	10	AJEE	
C=C(Cl)CCCCCCC(C)C	710665122	WGVYRTQGQCDBIX-UHFFFAOYSA-N	188.742	4.736	30	10	AJEE	
C=CCC(CC=C)CCC(CC)CC	1888195862	SABPYRWFEWMUDG-UHFFFAOYSA-N	194.362	4.971	30	10	AJEE	
C=CCC[C@H](C)C[C@H]1CCC[C@@H](C)C1	1955219173	BHOGGJYEFJNXNI-BFHYXJOUSA-N	194.362	4.805	30	10	AJEE	
C=CC[C@H](C)CCCCCCC	100941236	XOPDEIDKEIFVSU-LBPRGKRZSA-N	168.324	4.559	30	10	AJEE	
C=CCCCCC[C@H]1CC[C@@H](C)C1	1882188944	OBQZDTSITWIYQG-OLZOCXBDSA-N	180.335	4.559	30	10	AJEE	
C=CCC(CC=C)C1CCCCCC1	1888195571	NQMVUDYLKCXWTF-UHFFFAOYSA-N	192.346	4.725	30	10	AJEE	
C=C1C[C@@H]1CCC1CCC(CC)CC1	1889714643	NYERBFZURGUUIH-RUXDESIVSA-N	192.346	4.559	30	10	AJEE	
C=C(CC)CC[C@@H]1CCC[C@H](C)C1	1848439665	REKIXZHHZZYCTR-STQMWFEESA-N	180.335	4.559	30	10	AJEE	in-vitro
C=C(CC)CCC1C[C@H]2CCC[C@@H]2C1	1886164780	REAYESQWDKYTRK-ZIAGYGMSSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCCCCCC(C)C	2241945102	SFDLGJSQAPXMLR-UHFFFAOYSA-N	182.351	4.949	30	10	AJEE	
C=CCCCCC[C@@H]1C[C@H]2CC[C@H]1C2	1885305619	MHOAKFVVZFHSKA-MCIONIFRSA-N	192.346	4.559	30	10	AJEE	
CCCC[C@](C#N)(CC)C[C@@H](C)CC	1956204956	WZWNFJQSISPNLN-QWHCGFSZSA-N	195.350	4.533	30	10	AJEE	
C=CCCCC[C@@H]1CCC[C@@H](C)C1	404465274	LRXNBFOBNXDUJF-CHWSQXEVSA-N	180.335	4.559	30	10	AJEE	
CCCC[C@](C#N)(CC)C(CC)CC	1956204715	VLMCWWSHNLYIKI-ZDUSSCGKSA-N	195.350	4.533	30	10	AJEE	
C=CC[C@@H](C)CC[C@@H]1CCC(C)(C)C1	1892859926	DAVVDJWJKFEPSH-CHWSQXEVSA-N	194.362	4.805	30	10	AJEE	
C=CCC[C@@H](C)CC1CCC(C)CC1	1955220350	MSANKKCQJUJRFF-ROKHWSDSSA-N	194.362	4.805	30	10	AJEE	
C=C[C@H](C)CCCCCCCC	115357063	LGTWOHHRJHHWCO-LBPRGKRZSA-N	168.324	4.559	30	10	AJEE	
C=C(F)CC1=CC[C@@H](C(C)(C)C)CC1	1885883759	PZIUFNJUUVLUNV-GFCCVEGCSA-N	196.309	4.632	30	10	AJEE	
C=CCC[C@H](C)[C@H]1CCC[C@H](CC)C1	1955219042	ALSIHSMACQDFTJ-IHRRRGAJSA-N	194.362	4.805	30	10	AJEE	
CCCCCC/C=C/c1cccs1	117759554	FWFLDHYCTYBCAX-VQHVLOKHSA-N	194.343	4.732	30	10	AJEE	
C=C(C)C[C@H]1C[C@H](C)CC[C@H]1C(C)C	104478207	AKIXZEDXQPJOBG-RDBSUJKOSA-N	194.362	4.661	30	10	AJEE	
C=C(CC)CCCCCC(C)(F)F	1884005064	QGQVOXMKWZHCFS-UHFFFAOYSA-N	190.277	4.558	30	10	AJEE	
C=C(C)CCCCCCC(C)C	688454137	WIKVNFHYSUXQCJ-UHFFFAOYSA-N	168.324	4.559	30	10	AJEE	
C=CC[C@H](C)CC[C@@H]1CCC[C@H](C)C1	2241283851	HHQPKUJCZWAXLE-IHRRRGAJSA-N	194.362	4.805	30	10	AJEE	
CCCC[C@](C#N)(CC)C[C@H](C)CC	1956204954	WZWNFJQSISPNLN-CHWSQXEVSA-N	195.350	4.533	30	10	AJEE	
C=C1CC(CC[C@@H](CC)CCCC)C1	1885761442	MJNPZGHGNAURPJ-ZDUSSCGKSA-N	194.362	4.949	30	10	AJEE	
C=C(C)CCCC[C@@H](C)CC(C)C	2241944930	LLXYIPDIMAPQQJ-CYBMUJFWSA-N	182.351	4.805	30	10	AJEE	
C=C(C)CCCC[C@@H]1CC[C@H](C)C1	2241950757	SEKHMSSLZRSGSX-QWHCGFSZSA-N	180.335	4.559	30	10	AJEE	
C=CCCCCC[C@H]1CC[C@H](C)C1	1882188946	OBQZDTSITWIYQG-STQMWFEESA-N	180.335	4.559	30	10	AJEE	
CCC[C@H](CC)C[C@](C)(C#N)CCC	1893818178	LYNDRIBRQKWHQS-QWHCGFSZSA-N	195.350	4.533	30	10	AJEE	
C=CCC[C@@H](C)[C@H]1CCCC(C)(C)C1	1956135670	QCCJQAHJIONGTD-OLZOCXBDSA-N	194.362	4.805	30	10	AJEE	
C=C(C)CCCCC1=CCCCC1	2241938513	QZPYQWJERGPCQG-UHFFFAOYSA-N	178.319	4.623	30	10	AJEE	
C=C(C)CCC[C@@H](CC)CCCC	104474265	GTQYKUFKHCMUHQ-ZDUSSCGKSA-N	182.351	4.949	30	10	AJEE	
C=C(C)CCC[C@@H]1CCC[C@@H](C)C1	2241285276	ZCDOWNLDGKUPLJ-CHWSQXEVSA-N	180.335	4.559	30	10	AJEE	
CCCC[C@@](C#N)(CC)C[C@@H](C)CC	1956204957	WZWNFJQSISPNLN-STQMWFEESA-N	195.350	4.533	30	10	AJEE	
C=C(CCC(C)=C(C)C)C(C)(C)C	1932563921	WRQKOFPWNQIOSG-UHFFFAOYSA-N	180.335	4.725	30	10	AJEE	
C=C/C=C\CCCCCCCCC	195765234	IRVGWDJFZXOKDK-ALCCZGGFSA-N	180.335	4.869	30	10	AJEE	
C=C(C)CCCCC[C@@H]1CCC[C@@H]1C	2241951053	WTTOVXHGROCSTE-UONOGXRCSA-N	194.362	4.949	30	10	AJEE	
C=CCCCCCCCC(C)(F)F	1882190059	YROSWMLZXDZYBD-UHFFFAOYSA-N	190.277	4.558	30	10	AJEE	
C=C(Cl)CC1=CC[C@@H](C(C)C)CC1	1882331272	GNXUWLJUBQQVSJ-GFCCVEGCSA-N	198.737	4.512	30	10	AJEE	
C=CCCCC[C@@H]1CC[C@H](C)[C@H](C)C1	1885305021	FSEKZNHTTSBHMF-BFHYXJOUSA-N	194.362	4.805	30	10	AJEE	
C=C(CC)CCC[C@@H]1CCC(C)(C)C1	1892860742	MYVCLHOBKYWRIN-CYBMUJFWSA-N	194.362	4.949	30	10	AJEE	
C=CCCCC[C@@H]1CC[C@@H](C)[C@H](C)C1	1885305024	FSEKZNHTTSBHMF-MGPQQGTHSA-N	194.362	4.805	30	10	AJEE	
C=CC[C@H](C)CC1CCC(C)(C)CC1	715807545	PVFBNXFDEUQYRQ-LBPRGKRZSA-N	194.362	4.805	30	10	AJEE	
CCCCCCC=Cc1ccccc1	2209563282	RCALDWJXTVCBAZ-UHFFFAOYSA-N	188.314	4.670	30	10	AJEE	
C=C(C)CCCC[C@@H]1CC(C)(C)[C@@H]1C	1889285819	KUFXARUIDGXVLS-CHWSQXEVSA-N	194.362	4.805	30	10	AJEE	
C=C(CC)CC[C@H]1CCC[C@H](C)C1	1848439664	REKIXZHHZZYCTR-QWHCGFSZSA-N	180.335	4.559	30	10	AJEE	in-vitro
C=C1C[C@H]1CCC1CCC(C)(C)CC1	1955317359	VQMKUQCHFSKEFZ-CYBMUJFWSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCC[C@H](C)CCC	2241945225	XJANQLNMNVXNSH-GFCCVEGCSA-N	168.324	4.559	30	10	AJEE	
C=C1C[C@H]1CCCCCCC(C)C	1954407667	BDZIJOURRMWVKF-CYBMUJFWSA-N	180.335	4.559	30	10	AJEE	
C=CC1(C[C@@H]2CCC[C@H](C)C2)CCC1	1956544030	FCBUIGJOFDKFRR-QWHCGFSZSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCCC1CC(C2CC2)C1	2241949979	GTNYTZKVBOMAQK-UHFFFAOYSA-N	192.346	4.559	30	10	AJEE	
C=C(CC)CCC1CCC(C)CC1	1954022072	BIVNHCKNJINRMP-UHFFFAOYSA-N	180.335	4.559	30	10	AJEE	
C=C1C[C@H]1CC[C@@H](C)C1CCCCC1	1955315317	FYBZXAWZPJRPDC-BXUZGUMPSA-N	192.346	4.559	30	10	AJEE	
C=CC1(C[C@H]2CCCC[C@H]2C)CCC1	1956542519	CJIVOVXFHVVLES-CHWSQXEVSA-N	192.346	4.559	30	10	AJEE	
C=C(CC)CC[C@@H]1CCC(C)(C)C1	1890727920	UXHZMTMKFOILSQ-GFCCVEGCSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@H](C)C[C@@H]1CCC[C@@H](C)C1	1955219176	BHOGGJYEFJNXNI-MJBXVCDLSA-N	194.362	4.805	30	10	AJEE	
CCCCCCC/C=C/C=C/C=C/O	139210996	VQKYGYWXJWMPEU-GTEMLCSVSA-N	194.318	4.531	30	10	AJEE	
C=C1C=CCCCCCCCCC1	256175271	ZZNQZXWGOHKUGE-UHFFFAOYSA-N	178.319	4.623	30	10	AJEE	
C=CC[C@H](C)C[C@@H]1C[C@@H](C)C[C@@H](C)C1	1929816949	AHGMWPLUZJJPFB-IGQOVBAYSA-N	194.362	4.661	30	10	AJEE	
C=CC1(CC[C@@H]2CCC[C@H]2C)CCC1	1956542858	AYTMBNZXDDJZQC-OLZOCXBDSA-N	192.346	4.559	30	10	AJEE	
C=CCCCC[C@@H](C)c1ccccc1	137080070	FALKMRAYKQJUAV-CYBMUJFWSA-N	188.314	4.537	30	10	AJEE	
C=C(C)CCCCC[C@H]1CC[C@H](C)C1	2241941337	QSWBFWGXQFLXTC-KBPBESRZSA-N	194.362	4.949	30	10	AJEE	
CCCC[C@H](CC)C[C@](C)(C#N)CC	83775818	GCEHKRJLZHBEFP-QWHCGFSZSA-N	195.350	4.533	30	10	AJEE	
C=CCC(CC=C)[C@@H]1CCCC[C@H]1C	1888195403	LGFINFQFNFRZRP-TZMCWYRMSA-N	192.346	4.581	30	10	AJEE	
C=C(C)CCCCC[C@@H]1CC[C@H](C)C1	2241941339	QSWBFWGXQFLXTC-UONOGXRCSA-N	194.362	4.949	30	10	AJEE	
C=CCC(CC=C)C1CCC(C)CC1	1888182901	GPTCSKXQOHTZEC-UHFFFAOYSA-N	192.346	4.581	30	10	AJEE	
C=CC[C@H](C)CCC1CCCCC1	715816187	VWCUNIYVNIDATH-LBPRGKRZSA-N	180.335	4.559	30	10	AJEE	
C=C(CC)CC[C@H](C)c1ccccc1	1956838735	AADANKFLHYESRU-ZDUSSCGKSA-N	188.314	4.537	30	10	AJEE	
C=C1C[C@@H]1CCC[C@@H]1CCC[C@H](C)C1	2241283492	BYMCSDXAZGELAU-UBHSHLNASA-N	192.346	4.559	30	10	AJEE	
C=CCCCCC[C@H](C)CCC	111349396	KUIGECHVOHJTNQ-GFCCVEGCSA-N	168.324	4.559	30	10	AJEE	in-vitro
C=C1CC(CC[C@@H](C)CC(C)(C)C)C1	1885758993	GNFQPVQMBYTFRC-LLVKDONJSA-N	194.362	4.805	30	10	AJEE	
C=CCC[C@H](C)C1CC(C(C)(C)C)C1	1956474323	SECOJOWOLZHYME-HIFPTAJRSA-N	194.362	4.661	30	10	AJEE	
C=CC[C@H](C)CC[C@@H]1CCC[C@@H](C)C1	2241283853	HHQPKUJCZWAXLE-MJBXVCDLSA-N	194.362	4.805	30	10	AJEE	
C=CC[C@H](C)CC(C(C)C)C(C)C	1882941784	MOALFEQDBPNXJQ-LBPRGKRZSA-N	182.351	4.517	30	10	AJEE	
CCC=CCCCCCCCC	1911908716	WLTSXAIICPDFKI-UHFFFAOYSA-N	168.324	4.703	30	10	AJEE	
C=CC1(CCCCCCC)CCC1	1953897430	IOEGLMMSKAMZLF-UHFFFAOYSA-N	180.335	4.703	30	10	AJEE	
C=CCCCC1=CC[C@@H](C(C)C)CC1	1885639613	TWFXCIDLMQQOLA-CQSZACIVSA-N	192.346	4.725	30	10	AJEE	
C=CCC[C@@H]1CC[C@H]2CCCC[C@H]2C1	2210031811	GXUBINULALGKFI-MCIONIFRSA-N	192.346	4.559	30	10	AJEE	
C=C(C)CCCCC[C@H](C)CCC	2241944788	GNHOVODZDWPOFZ-CYBMUJFWSA-N	182.351	4.949	30	10	AJEE	
C=CCC[C@H](C)C[C@@H]1CCC(C)(C)C1	1891121561	UUMAYSHCQJMWNN-STQMWFEESA-N	194.362	4.805	30	10	AJEE	
C=CC[C@@H](C)C[C@@H]1C[C@@H](C)C[C@@H](C)C1	1929816950	AHGMWPLUZJJPFB-MQYQWHSLSA-N	194.362	4.661	30	10	AJEE	
C=C1C[C@@H]1CCCCCCC(C)C	1954407669	BDZIJOURRMWVKF-ZDUSSCGKSA-N	180.335	4.559	30	10	AJEE	
C=CCC[C@H](C)CC1CCCCCC1	1888299626	ZNCSMMBSZPFYGC-ZDUSSCGKSA-N	194.362	4.949	30	10	AJEE	
C=CCC[C@H](C)[C@@H]1CCC[C@H](CC)C1	1955219043	ALSIHSMACQDFTJ-MELADBBJSA-N	194.362	4.805	30	10	AJEE	
C=CC[C@@H](C)CC1CCC(C)(C)CC1	715807544	PVFBNXFDEUQYRQ-GFCCVEGCSA-N	194.362	4.805	30	10	AJEE	
C=C(C[C@H]1C=CCCCC1)C(C)(C)C	1925815874	AQHVOPDYZMAAMT-ZDUSSCGKSA-N	192.346	4.725	30	10	AJEE	
C=C(C)CCCC[C@H]1[C@H]2CCCC[C@@H]12	2241950455	NTBCAJQHDWBUDR-BTTYYORXSA-N	192.346	4.559	30	10	AJEE	
C/C=C/CCCCCCCCC	78583256	ADOQBZAVKYCFOI-HWKANZROSA-N	168.324	4.703	30	10	AJEE	
CCCC[C@@](C)(C#N)CC(CC)CC	1956203626	LRFAJBQCRTVQTH-CYBMUJFWSA-N	195.350	4.533	30	10	AJEE	
CCCCCCCCCCC/C=C\O	113180158	ZPBPWARLHOEQHZ-SEYXRHQNSA-N	198.350	4.979	30	10	AJEE	
CCCCCCCCCCCN=[N+]=[N-]	136264187	KFGQPTUIEAKHJT-UHFFFAOYSA-N	197.326	4.828	30	10	AJEE