smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
COc1ccc2cc([C@@H]3CC(=O)C=C(C)C3)ccc2c1	206503822	JLWOUMFNVRFNNZ-INIZCTEOSA-N	266.340	4.241	30	30	CIEC	in-vitro
CCCCCCCCCC(=O)CCCCC(=O)OC	100058436	BXQOIXTXVGCICF-UHFFFAOYSA-N	270.413	4.430	30	30	CIEC	
Cc1ccc(N=Cc2ccc(C#N)cc2)c2c1CC(C)(C)O2	254405571	XCBRANFKMWLMAI-UHFFFAOYSA-N	290.366	4.331	30	30	CIEC	
C#Cc1ccc(-c2ccc(Br)cc2)cc1	142959268	MMMFPKZRALWAQL-UHFFFAOYSA-N	257.130	4.097	30	30	CIEC	
Cc1cccc(/C=C2/Sc3ccccc3C2=O)c1	161069	UCDMCRLAJKKKGJ-XNTDXEJSSA-N	252.338	4.325	30	30	CIEC	
CN(C)c1scc(-c2ccc(Cl)cc2)c1C#N	125186	QUJNJFAIEWBQIR-UHFFFAOYSA-N	262.765	4.006	30	30	CIEC	
N#C[C@]1(c2ccc(Cl)cc2)N=Nc2ccccc21	195780080	YDSVQTQEVDGXEO-CQSZACIVSA-N	253.692	4.204	30	30	CIEC	
CCOC(=O)[C@@H]1O[C@]1(C)CCC[C@H](C)CCC=C(C)C	256088306	LSVGQYICTZOJNO-HLLBOEOZSA-N	282.424	4.260	30	30	CIEC	
CC(C)(C)C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2	719675079	DTYBQKGHGCSCGJ-UHFFFAOYSA-N	250.191	4.049	30	30	CIEC	
C=C(CCOC(=O)[C@@H](C)CC)[C@@H]1CC=C(C)CC1	5924495	BJWDLKYOQKQDLM-DZGCQCFKSA-N	250.382	4.268	30	30	CIEC	
Cc1ccc(/N=C/C=C/c2ccc([N+](=O)[O-])cc2)cc1	103613189	FRWSTNMRGDABPS-FJRPBXJISA-N	266.300	4.319	30	30	CIEC	
CCCCCCCCCCCCCC1=NCCN1CCN	100304873	NHEGWEFANYLMRA-UHFFFAOYSA-N	295.515	4.360	30	30	CIEC	
CSc1cccc(N[C@@H](C#N)c2ccccc2)c1	102543	KZGNGSHTIWCMMD-HNNXBMFYSA-N	254.358	4.085	30	30	CIEC	
C=C[C@]1(C)CC[C@@]2(C(C)C)O[C@@H](c3ccc(O)cc3)[C@H]1O2	257388843	BPUKUJAZQKFJAN-BSDSXHPESA-N	288.387	4.187	30	30	CIEC	
Cc1ccc(SC(=O)C=Cc2ccc3c(c2)OCO3)cc1	2265279684	STWGKBAITJADNV-UHFFFAOYSA-N	298.363	4.056	30	30	CIEC	
C=C(CCOC(=O)[C@H](C)CC)[C@H]1CC=C(C)CC1	5922033	BJWDLKYOQKQDLM-HIFRSBDPSA-N	250.382	4.268	30	30	CIEC	
C=C(C)C(=O)OCCNCC[C@H](C)CCCCCCCC	100298499	TVZYQAQDHXWCER-QGZVFWFLSA-N	297.483	4.472	30	30	CIEC	
FC(F)=C(F)OC(F)(F)[C@](F)(Cl)C(F)(F)F	111892960	OLZWAIIFDODWMH-VKHMYHEASA-N	282.489	4.098	30	30	CIEC	
Cc1c(C)c(C)c(C#CCO[C@@H]2CCCCO2)c(C)c1C	4323237	PXZIDLNCSYYKQC-LJQANCHMSA-N	286.415	4.123	30	30	CIEC	
Cc1ccc(/C=C2/Sc3ccccc3C2=O)cc1	161073	AQCHDONPPMMUFP-XNTDXEJSSA-N	252.338	4.325	30	30	CIEC	
CSc1sc(C#N)c2c1C(=O)C[C@@H](c1ccccc1)C2	125671	RGBISZMFDCTTAS-NSHDSACASA-N	299.420	4.254	30	30	CIEC	
CCCCCCCCCCCCNC(=O)[C@@H](N)CC(C)C	150246752	JJKLIVJYSIQYCA-KRWDZBQOSA-N	298.515	4.397	30	30	CIEC	
CCCCCCCCCCCC(=O)OCCOCC	100083314	ZZEVAQRDBLJTKL-UHFFFAOYSA-N	272.429	4.487	30	30	CIEC	
CC(C)(C)c1ccc(/N=C/c2ccccc2O)cc1	1045810	NMDMYVUQEDUQLG-LDADJPATSA-N	253.345	4.440	30	30	CIEC	
C=CCSc1ccc(Oc2ccc(N)cc2)cc1	198952387	VVLFNLQYBOEFCD-UHFFFAOYSA-N	257.358	4.339	30	30	CIEC	
CCCCC#CCCC#CCCCCCCOC(C)=O	5819850	OJBBVRWULKDROR-UHFFFAOYSA-N	276.420	4.477	30	30	CIEC	
O=C(CC=NOCc1ccccc1)c1sccc1Cl	309737677	QYSWGDKPPBOTTI-UHFFFAOYSA-N	293.775	4.177	30	30	CIEC	
C#C[C@@H]1CCCC[C@H]1/N=C/c1cc(Cl)cc(Cl)c1O	4390415	ANXUIZRHXOAZJA-UHAPALRBSA-N	296.197	4.310	30	30	CIEC	
CC(C)(C#N)c1ccccc1OCc1ccccc1	71624128	DWHSATLRMKWCHQ-UHFFFAOYSA-N	251.329	4.067	30	30	CIEC	
Cc1nc(S)c(C#N)c(C)c1/N=N/c1ccccc1	4365775	VFLASSGEHGVFQU-ISLYRVAYSA-N	268.345	4.274	30	30	CIEC	
C=C(C)[C@@H]1CCC2=C[C@H](OC(C)=O)C[C@H](C)[C@]2(C)C1	256083107	HBDWWOUDCDZJLZ-JFOHDYCDSA-N	262.393	4.267	30	30	CIEC	
Cn1c(-c2ccccc2)c2c3c(cccc31)C(=O)C=C2	2598940	AUKAWLIIKXCDLN-UHFFFAOYSA-N	259.308	4.055	30	30	CIEC	
Cc1cc(-c2ccccc2)nc2c1/C(=N\O)CC(C)(C)C2	100311026	QAGWOXZEAAFGIY-SILNSSARSA-N	280.371	4.208	30	30	CIEC	
Brc1cccc(/C=N/Cc2ccccc2)c1	67125	BERMZNUWBAQSHR-LFIBNONCSA-N	274.161	4.068	30	30	CIEC	
CCCCCCCCCCCC(=O)OCCS	59448534	DRMQGFINKBLFMY-UHFFFAOYSA-N	260.443	4.380	30	30	CIEC	
COc1nc2c(c(-c3ccccc3)c1C#N)Cc1ccccc1-2	80899	CBIJDDDGNJMHCT-UHFFFAOYSA-N	298.345	4.200	30	30	CIEC	
N#Cc1cccc(C#N)c1Sc1ccc(Cl)cc1	142058	SDHRHDHLKWDCSZ-UHFFFAOYSA-N	270.744	4.235	30	30	CIEC	
CC(C)Sc1sc(C#N)c2c1C(=O)CC(C)(C)C2	4349575	UKIYLWIXZLNDDN-UHFFFAOYSA-N	279.430	4.275	30	30	CIEC	
CS/C(=N\C#N)Sc1cccc(Cl)c1Cl	4716407	MWCFWFYMQBBFDG-UKTHLTGXSA-N	277.201	4.286	30	30	CIEC	
CCOC(=O)[C@@H]1O[C@]1(C)CCC[C@@H](C)CCC=C(C)C	5857719	LSVGQYICTZOJNO-YQQAZPJKSA-N	282.424	4.260	30	30	CIEC	
O=C1CCCCCCCCCC/C(=N/O)CCCO1	100467933	ALVVVGFCZNOOFD-PEZBUJJGSA-N	269.385	4.055	30	30	CIEC	
CCCCCCCCCCCCC(=O)CC(=O)OC	143316012	CFDZNJRIILJIAU-UHFFFAOYSA-N	270.413	4.430	30	30	CIEC	
Cc1c2n(c3ccccc13)C/C(=C\c1ccccc1)C2=O	108296	SWCLEVDBJJCGDS-RVDMUPIBSA-N	273.335	4.230	30	30	CIEC	
Cc1ccc2nc3cc(C#N)ccc3c(Cl)c2c1	4536532	WIIIOVLUEGGVBI-UHFFFAOYSA-N	252.704	4.222	30	30	CIEC	
CC(C)c1ccc(C=Nc2ccc3c(c2)OCO3)cc1	1082838545	KXPFRLGJSPYNGF-UHFFFAOYSA-N	267.328	4.289	30	30	CIEC	
Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)/C=C/N(C)C	113406	WCJWBMIJWLKZDS-CMDGGOBGSA-N	289.762	4.166	30	30	CIEC	
ON=C(c1ccc(F)cc1)c1ccc(C(F)(F)F)cc1	575192115	RJMHPYQVYMXUIU-UHFFFAOYSA-N	283.224	4.071	30	30	CIEC	
COC(=O)c1ccccc1/N=C/[C@@]1(C)CCC=C[C@@H]1C	33611344	QVJHBJZLOUPGLB-YXHXKRMXSA-N	271.360	4.168	30	30	CIEC	
CCCCCCCCCCCN1C[C@H](C)NC[C@@H]1C	95696683	WWAHRINFERLUJP-IRXDYDNUSA-N	268.489	4.199	30	30	CIEC	
Clc1ccc(/N=C/c2ccn(-c3ccccc3)n2)cc1	77267	KEGCTLZFSXBAOV-LDADJPATSA-N	281.746	4.276	30	30	CIEC	
CCCS/C(=N\CC)Nc1c(C)cccc1C	4695428	MFMUIEJANYQMOX-UHFFFAOYSA-N	250.411	4.234	30	30	CIEC	
Cc1c(Cl)cccc1/C=C/B1OC(C)(C)C(C)(C)O1	2242135309	VQPYHZZEOJABJI-MDZDMXLPSA-N	278.588	4.293	30	30	CIEC	
S=C(NN=C1CCCCCC1)Nc1cccc(Cl)c1	167801	IBELGDWNRHSYME-UHFFFAOYSA-N	295.839	4.337	30	30	CIEC	
CCCCCCCCCCCN1C[C@@H](C)NC[C@H]1C	256090497	WWAHRINFERLUJP-IAGOWNOFSA-N	268.489	4.199	30	30	CIEC	
O=[N+]([O-])c1ccc(/C=N/c2ccc(-c3cnco3)cc2)cc1	106904	MNRTYOVQULCMSY-GIJQJNRQSA-N	293.282	4.000	30	30	CIEC	
COC(=O)c1ccccc1/N=C/[C@@]1(C)CCC=C[C@H]1C	33611346	QVJHBJZLOUPGLB-FDQPYJBLSA-N	271.360	4.168	30	30	CIEC	
C=C(C)[C@H]1C[C@H](OC(C)=O)[C@@]2(C)CC(C)=CC[C@H]2C1	256083030	GFFZFLWQIFTRRO-QZWWFDLISA-N	262.393	4.267	30	30	CIEC	
N#C[C@@H](Nc1ccc(C(F)(F)F)cc1)c1ccccc1	102529	DEOVSKWFGTXKEN-CQSZACIVSA-N	276.261	4.382	30	30	CIEC	
Oc1c(Cl)cc(Cl)cc1/C=N/Cc1ccccc1	485177	QNBZAPKOISJIJX-RQZCQDPDSA-N	280.154	4.318	30	30	CIEC	
C=CCCNC(=O)OCC1c2ccccc2-c2ccccc21	143391443	SMZMTTKRKGBAFC-UHFFFAOYSA-N	293.366	4.101	30	30	CIEC	
Cc1c(/C=N/Nc2ccccn2)sc2ccccc12	4347654	UOMLUZJMOMJYBH-LICLKQGHSA-N	267.357	4.051	30	30	CIEC	
Clc1ccc(/C=N/Cc2cccnc2)c(Cl)c1	77097	RSPFFAIWRGSYBI-RQZCQDPDSA-N	265.143	4.008	30	30	CIEC	
C[C@@](C#N)(Nc1ccc(Cl)cc1)c1ccccc1	163418	MNHYVCHHYGCMSF-HNNXBMFYSA-N	256.736	4.191	30	30	CIEC	
CC[C@@]1(c2ccc(O)cc2)O[C@@]1(CC)c1ccc(O)cc1	5651339	XOZFXKUFVFLGAB-ROUUACIJSA-N	284.355	4.039	30	30	CIEC	
Cc1ccc(C=Nc2oc(-c3ccccc3)cc2C#N)o1	254877391	KENXWPZJVCDBFU-UHFFFAOYSA-N	276.295	4.470	30	30	CIEC	
O=C1/C(=C/c2ccc(Cl)cc2)COc2ccc(F)cc21	107419	MNWGVMIDPSPDIL-YRNVUSSQSA-N	288.705	4.138	30	30	CIEC	
CC(=NOCc1ccc(C(F)(F)F)cc1)c1ccccn1	4106642	FOIYXUQJSPKNEJ-UHFFFAOYSA-N	294.276	4.041	30	30	CIEC	
CSC(=CC(=O)c1ccccc1C(F)(F)F)SC	96341960	DWTCREWNEPNODG-UHFFFAOYSA-N	292.347	4.456	30	30	CIEC	
C=CCSc1ncc(-c2ccc(Cl)cc2)[nH]1	3046111	ZPUSEYLXVSJLFI-UHFFFAOYSA-N	250.754	4.008	30	30	CIEC	
C/C(=N\CCc1ccc(Cl)cc1)c1ccccc1O	100324	SHSZKWZYMWWLIV-LDADJPATSA-N	273.763	4.097	30	30	CIEC	
Cc1c(C#N)c(Sc2ccccc2N)nc2ccccc12	127916	LQDZVRNCYCTPHY-UHFFFAOYSA-N	291.379	4.148	30	30	CIEC	
Cl/C(=N/Nc1ccccc1Cl)c1ccccc1	15444202	BOGAULFLMDDDIY-GHRIWEEISA-N	265.143	4.353	30	30	CIEC	
CC(=NOC(C)C)c1sc2nc3ccccc3n2c1C	254897518	LAXQFHOHQCUXBY-UHFFFAOYSA-N	287.388	4.006	30	30	CIEC	
C=C(CCOC(=O)[C@@H](C)CC)[C@H]1CC=C(C)CC1	5924492	BJWDLKYOQKQDLM-ZFWWWQNUSA-N	250.382	4.268	30	30	CIEC	
N#Cc1ccccc1Nc1cccc(C(F)(F)F)c1	21012048	ZWADFWPVXXWOEY-UHFFFAOYSA-N	262.234	4.321	30	30	CIEC	
CC1(C)OC(=O)Nc2ccc(-c3ccccc3C#N)cc21	223727522	SDPMUNIYMALFCN-UHFFFAOYSA-N	278.311	4.022	30	30	CIEC	
FC(F)(F)C(F)(F)C(F)(F)C(Cl)(Cl)Cl	111358367	HCRLMIMQLZJAEG-UHFFFAOYSA-N	287.389	4.190	30	30	CIEC	
CCOc1ccc(C#Cc2ccc(CC)cc2)cc1	44137063	BWDWSCGQEMSUQL-UHFFFAOYSA-N	250.341	4.048	30	30	CIEC	
C/C(=N\Cc1ccccc1)c1ccc(Cl)cc1O	130747	NZYSCUYBAXJJDJ-GZTJUZNOSA-N	259.736	4.055	30	30	CIEC	
CSc1nc(C)cc(C=Cc2ccccc2)c1C#N	2265276530	VAIXFPMYBANHFL-UHFFFAOYSA-N	266.369	4.154	30	30	CIEC	
Cc1ccc(Cl)cc1N[C@@H](C#N)c1ccccc1	102323	UCFRKNNIFNAUOS-HNNXBMFYSA-N	256.736	4.325	30	30	CIEC	
Cc1ccc(/C=C/C(=O)/C=C/c2ccc(N(C)C)cc2)cc1	38613570	NLERDPHRELGZTH-WFYKWJGLSA-N	291.394	4.357	30	30	CIEC	
Cc1ccc([C@@H]2C[C@@H]2C(=NO)c2ccc(F)cc2)cc1	254701219	NMEWOZJNPFNNIR-HOTGVXAUSA-N	269.319	4.116	30	30	CIEC	
CC(C)(C)c1ccc(C(=O)Nc2cccc(F)c2C#N)cc1	139262	LSMJULZDRMFEBS-UHFFFAOYSA-N	296.345	4.247	30	30	CIEC	
CCCCCCCCCCCCCC(=O)NC[C@@H](C)O	100056612	WGBIOGHOLKYEAM-MRXNPFEDSA-N	285.472	4.185	30	30	CIEC	
C=C[C@@](C)(/C=C/c1ccc(O)cc1)CC[C@@H](O)C(=C)C	29063196	GWTVXRIOJRNDCM-GLMZGONXSA-N	272.388	4.315	30	30	CIEC	biogenic
CCCCCCCCOC(=O)c1ccc([N+](=O)[O-])cc1	100080698	WHZYPQVZYYTVFW-UHFFFAOYSA-N	279.336	4.112	30	30	CIEC	
CCCCO[P@](=O)(O)O[C@H](CCC)[C@@H](C#N)CCC	604970846	DAPKYBYPXBUDNZ-CHWSQXEVSA-N	291.328	4.029	30	30	CIEC	
Cc1c(-c2csc(CC#N)n2)sc2ccccc12	113917	OAPNNOZGGDUAAB-UHFFFAOYSA-N	270.382	4.399	30	30	CIEC	
O=C1CCN(Cc2ccccc2)C=C1c1ccc(Cl)cc1	44137652	GHESOWUDMAIONA-UHFFFAOYSA-N	297.785	4.156	30	30	CIEC	
COc1ccc(/C=N/c2nc(C(C)(C)C)cs2)cc1	343154	JAYJKAAIGFGWJI-CXUHLZMHSA-N	274.389	4.200	30	30	CIEC	
CCCCCCCCCCCCCC(=O)NCCCN	100058926	OTCJNNORZZUDIL-UHFFFAOYSA-N	284.488	4.153	30	30	CIEC	
N#Cc1c[nH]cc1-c1cccc(Oc2ccccc2)c1	207293422	JLEXNBOKZHQVNX-UHFFFAOYSA-N	260.296	4.346	30	30	CIEC	
ON=Cc1ccccc1Oc1cccc(C(F)(F)F)c1	254812710	UGXDRGXAEGYAMT-UHFFFAOYSA-N	281.233	4.306	30	30	CIEC	
Cc1ccc2c3c1CCCC(C)(C)[C@@]3(O)C(=O)C(C(C)C)=C2	6041528	KIXMQGXACFNMEM-FQEVSTJZSA-N	298.426	4.167	30	30	CIEC	biogenic,in-vitro
C=C1SC(Nc2ccccc2OC)=NC12CCCCC2	145901	JQZQYQIYNDZLPK-UHFFFAOYSA-N	288.416	4.427	30	30	CIEC	
C[C@H]1C[C@@H](/N=C/c2ccc([N+](=O)[O-])s2)CC(C)(C)C1	1045702	NHZDQPALARMRCB-ALNRQSLMSA-N	280.393	4.290	30	30	CIEC	
Cc1cc(Cl)cc2c1C(=O)/C(=C\c1cccnc1)S2	140830	SVUNFKIBEPQDIH-AWNIVKPZSA-N	287.771	4.373	30	30	CIEC	
C=CCOc1ccc(C(=O)c2ccc(OCC=C)cc2)cc1	114663731	VWIAUZQWMLBMKP-UHFFFAOYSA-N	294.350	4.047	30	30	CIEC	in-vitro
CSc1ccc(/C=C2\Cc3ccccc3C2=O)cc1	103130	PXPPCDWTJHAURJ-GXDHUFHOSA-N	266.365	4.231	30	30	CIEC	
N#Cc1c(-c2cccs2)cc(-c2ccc(F)cc2)nc1O	131415	RVHGXNSHNZXNLF-UHFFFAOYSA-N	296.326	4.193	30	30	CIEC	
O=C1C=CC(=Nc2ccc(Nc3ccccc3)cc2)C=C1	5162483	AXFULXCACQCXKF-UHFFFAOYSA-N	274.323	4.198	30	30	CIEC	
O=C1/C(=C/c2cccs2)CCCc2ccccc21	4709525	GHCVFJLKEAJMOJ-ACCUITESSA-N	254.354	4.351	30	30	CIEC	
C=CCOc1ccc(Br)c(C(F)(F)F)c1	39326084	UERFKWZYTJLZAM-UHFFFAOYSA-N	281.071	4.033	30	30	CIEC	
CCCCCCCCCCCCCC[C@H]1COB(O)O1	195763159	FQJYMHXZVHCZPC-INIZCTEOSA-N	284.249	4.470	30	30	CIEC	
CC(C)(C)c1cc(CS)cc(C(C)(C)C)c1O	48566	SMMZXHBQLPPFJF-UHFFFAOYSA-N	252.423	4.417	30	30	CIEC	
c1ccc(CON=C(c2ccc(C3CC3)nc2)C2CC2)cc1	309939238	FUWDPNFEBVVMRD-UHFFFAOYSA-N	292.382	4.290	30	30	CIEC	
CSC(=NCc1ccco1)Nc1ccc(C)cc1C	4381706	YCEUDROFLHBVDX-UHFFFAOYSA-N	274.389	4.228	30	30	CIEC	
Cc1cc(C(C)(C)C)c(OCC=O)c(C(C)(C)C)c1	6069680	QPHOIPTWOLYQDA-UHFFFAOYSA-N	262.393	4.168	30	30	CIEC	
CCc1ccccc1CSc1nc(C)cc(C)c1C#N	146095	XGCBVWFCOPXIJP-UHFFFAOYSA-N	282.412	4.425	30	30	CIEC	
C#C[C@](C)(CC/C=C(\C)CCC=C(C)C)OC(C)=O	38636144	HZLKVCNGPBLZPF-OKACTXMXSA-N	262.393	4.414	30	30	CIEC	
CC(C)N(CCC#N)C(=O)Nc1ccc(C(C)(C)C)cc1	4325266	HVFWXFLOEYLGGC-UHFFFAOYSA-N	287.407	4.140	30	30	CIEC	
COC(=O)c1ccccc1/N=C/[C@]1(C)CCC=C[C@H]1C	33611347	QVJHBJZLOUPGLB-UPQXSQGYSA-N	271.360	4.168	30	30	CIEC	
O=C(c1ccc(Cl)cc1Cl)[C@H]1O[C@@H]1c1ccccc1	205062522	WFYIALJAKCINJP-HUUCEWRRSA-N	293.149	4.316	30	30	CIEC	
N#CCC(=O)c1cccc(CSc2ccccc2)c1	96331632	ITVPGUQUIZMZBT-UHFFFAOYSA-N	267.353	4.075	30	30	CIEC	
CS/C(=N/c1ccccc1F)Nc1ccccc1F	4322869	UTBFKAWQDDTGAN-UHFFFAOYSA-N	278.327	4.427	30	30	CIEC	
Cc1ccccc1C(=O)C=C(O)c1ccccc1C	2265385811	XMLIOPRAHBGQIS-UHFFFAOYSA-N	252.313	4.085	30	30	CIEC	
O=C(/C=C/Nc1cccc(Cl)c1)c1ccc(F)cc1	16398873	SYLAJENPOCHTMV-CMDGGOBGSA-N	275.710	4.288	30	30	CIEC	
CCC[C@H]1CC[C@H](C(=O)Oc2ccc(C#N)c(F)c2)CC1	261300757	FVNRZUYRHIAXDA-JOCQHMNTSA-N	289.350	4.209	30	30	CIEC	
Cc1ccc([C@H]2C[C@@H]2C(=NO)c2ccc(F)cc2)cc1	254701218	NMEWOZJNPFNNIR-CVEARBPZSA-N	269.319	4.116	30	30	CIEC	
Oc1ccccc1/C=N/Cc1csc2ccccc12	100393293	GPFNBHLEHHKNFA-RQZCQDPDSA-N	267.353	4.226	30	30	CIEC	
CCCCCCCCCCCCCOP(=O)(O)O	60072044	GAJQCIFYLSXSEZ-UHFFFAOYSA-N	280.345	4.407	30	30	CIEC	
C=C1S/C(=N\c2cccc(Cl)c2C)NC1(C)C	79262	XOOFHIVOROOIDB-UHFFFAOYSA-N	266.797	4.265	30	30	CIEC	
CC(C)(C)c1ccc(NC(=O)Nc2ccc(C#N)cc2)cc1	151592	DTLYVEMWBOZKLO-UHFFFAOYSA-N	293.370	4.500	30	30	CIEC	
Clc1ccc(N=Cc2c(Cl)nc3sccn23)cc1	254870767	BVLNUTPTEIXYKZ-UHFFFAOYSA-N	296.182	4.453	30	30	CIEC	
O=C(c1ccc(Cl)cc1Cl)[C@@H]1O[C@@H]1c1ccccc1	205062502	WFYIALJAKCINJP-CABCVRRESA-N	293.149	4.316	30	30	CIEC	
C=CCSc1ncc(-c2ccc(Cl)cc2)n1C	3467905	MZDLFDWFFWQKRA-UHFFFAOYSA-N	264.781	4.019	30	30	CIEC	
C=C(OCC)[C@H]1CC(c2ccccc2)=NN1c1ccccc1	6997039	YSHJSGKAQHPUAJ-LJQANCHMSA-N	292.382	4.220	30	30	CIEC	
O/N=C(/Nc1cc(Cl)cc(Cl)c1)c1ccccc1	4698182	TYJJIPLMAWAJRR-UHFFFAOYSA-N	281.142	4.241	30	30	CIEC	
CCCCCCCC1=NNC(=O)[C@@H]1CCCCCC	111899502	VKGWBSIXRRRLPD-CQSZACIVSA-N	266.429	4.419	30	30	CIEC	
C=C1CC[C@H](OC(C)=O)/C(C)=C/C[C@H]2[C@H]1CC2(C)C	36385277	OCLOVRSVPZPWHE-ACDHKSJMSA-N	262.393	4.267	30	30	CIEC	
N#Cc1c(Cl)nc2ccc(Cl)cc2c1Cl	136781691	GLTSYMLDDWUIJA-UHFFFAOYSA-N	257.507	4.067	30	30	CIEC	
CC(C)(C)C(=O)ON=C(c1cccs1)c1cccs1	133678	PBNZXOZOIAJBQS-UHFFFAOYSA-N	293.413	4.151	30	30	CIEC	
C#C[C@H]1CCCC[C@H]1/N=C/c1cc(Cl)cc(Cl)c1O	4390416	ANXUIZRHXOAZJA-GHEVOSPTSA-N	296.197	4.310	30	30	CIEC	
N#Cc1ccc(C=CC(=O)SC2CCCCC2)cc1	2265279635	KQRQGSFAJQNSQZ-UHFFFAOYSA-N	271.385	4.164	30	30	CIEC	
Cc1ccc(Cl)cc1N[C@H](C#N)c1ccccc1	102326	UCFRKNNIFNAUOS-OAHLLOKOSA-N	256.736	4.325	30	30	CIEC	
FC1=C(F)C(F)(F)C(F)(F)C(F)=C(F)C1(F)F	196435947	FQNKNDRVWVLYTB-UHFFFAOYSA-N	274.057	4.207	30	30	CIEC	
CCCCCCCCC(=O)OCCOCCCC	100297817	XHYOMWNQYADXSZ-UHFFFAOYSA-N	258.402	4.097	30	30	CIEC	
CC(C)(C)c1ccc(N/C(S)=N\Cc2cccnc2)cc1	13658904	YDKKJFPEPKBMPC-UHFFFAOYSA-N	299.443	4.277	30	30	CIEC	
C#CC1(NC(=O)c2cc(Cl)cc(Cl)c2)CCCCC1	150831	MAEWYQLUPFPYPY-UHFFFAOYSA-N	296.197	4.059	30	30	CIEC	
[N-]=[N+]=Nc1ccc(Br)c(C(F)(F)F)c1	82940272	DZOFCURVWXUMHB-UHFFFAOYSA-N	266.020	4.410	30	30	CIEC	
Fc1ccccc1C=Nc1cccc2cnccc12	254749945	UYBBYUMVWXFBEG-UHFFFAOYSA-N	250.276	4.125	30	30	CIEC	
N#Cc1c(Cl)cccc1Oc1ccc(-c2ccn[nH]2)cc1	142675	FGONIWBIKVGBNI-UHFFFAOYSA-N	295.729	4.394	30	30	CIEC	
N#C[C@H](Nc1ccc(C(F)(F)F)cc1)c1ccccc1	102534	DEOVSKWFGTXKEN-AWEZNQCLSA-N	276.261	4.382	30	30	CIEC	
CCCC[P+](CCCC)(CCCC)CC(=O)O	4792503	IJKVLGNJMBTRIP-UHFFFAOYSA-O	261.366	4.489	30	30	CIEC	
CCC#C/C=C/CCCCCCO[C@H](C)OCC	5767895	AFFLAKUHPBBSGC-ROJDOSBLSA-N	252.398	4.306	30	30	CIEC	
CCCCCCCCSc1nc2cnc(N)nc2s1	100072915	TZWWLPPMKDXTJV-UHFFFAOYSA-N	296.465	4.121	30	30	CIEC	
CS/C(=N/C#N)Sc1ccc(Cl)c(Cl)c1	4290415	IPSYMJLCNSKBSK-LCYFTJDESA-N	277.201	4.286	30	30	CIEC	
Cc1cc(C)c(C#N)c(Sc2ccc(Cl)cc2)n1	74956	BZJOMUHMYSNCAU-UHFFFAOYSA-N	274.776	4.375	30	30	CIEC	
CCc1ccc(/N=C/c2ccc(N(C)CCC#N)cc2)cc1	3119315	JHRMHKYUOIANMP-RCCKNPSSSA-N	291.398	4.349	30	30	CIEC	
CC[C@]1(c2ccc(O)cc2)O[C@]1(CC)c1ccc(O)cc1	5651656	XOZFXKUFVFLGAB-QZTJIDSGSA-N	284.355	4.039	30	30	CIEC	
CCCCCCCCCCCCCCCC(=O)NC(=N)N	103835320	FZRXCLHQDTTZPN-UHFFFAOYSA-N	297.487	4.477	30	30	CIEC	
C=C[C@]1(C)CC[C@]2(C(C)C)O[C@H](c3ccc(O)cc3)[C@@H]1O2	605705278	BPUKUJAZQKFJAN-XDNAFOTISA-N	288.387	4.187	30	30	CIEC	
CCCCCCCCCc1ccccc1OCCO	80480457	IEORSVTYLWZQJQ-UHFFFAOYSA-N	264.409	4.351	30	30	CIEC	
N#CCCN(C(=O)c1ccccc1Cl)C1CCCCC1	3179747	YZCAFFLUOIZJTF-UHFFFAOYSA-N	290.794	4.029	30	30	CIEC	
COC(=O)c1ccccc1/N=C/[C@@H]1CC(C)=C[C@H](C)C1	33611467	NAMUVRSTEVMHAJ-GXQGCUQHSA-N	271.360	4.168	30	30	CIEC	
CC[S@](=O)c1scc(-c2ccc(Cl)cc2)c1C#N	12366943	VQTRUZNERGEUSJ-GOSISDBHSA-N	295.816	4.068	30	30	CIEC	
CC(=NOCc1ccc(C)cc1)c1ccc(CC#N)s1	254560521	XEFIPCJRQFFIAD-UHFFFAOYSA-N	284.384	4.063	30	30	CIEC	
CSc1sc(C#N)c2c1C(=O)C[C@H](c1ccccc1)C2	125669	RGBISZMFDCTTAS-LLVKDONJSA-N	299.420	4.254	30	30	CIEC	
CCCCCCCC1=NNC(=O)[C@H]1CCCCCC	111899504	VKGWBSIXRRRLPD-AWEZNQCLSA-N	266.429	4.419	30	30	CIEC	
C=C(C)[C@@H]1C[C@@H]2CC=C(C)C[C@]2(C)[C@H](OC(C)=O)C1	256083031	GFFZFLWQIFTRRO-TWMKSMIVSA-N	262.393	4.267	30	30	CIEC	
CN(C)/C=N/c1cc(Cl)c(-n2cccc2)cc1Cl	4300537	MNPBHWOZBXGJSI-CXUHLZMHSA-N	282.174	4.006	30	30	CIEC	
CCCCCCCCOc1ccccc1C(=O)O	59030357	VSDNNWKISVRDNT-UHFFFAOYSA-N	250.338	4.124	30	30	CIEC	
O/N=C(\Nc1ccccc1Cl)c1ccccc1Cl	13147120	OERHYLCKDCINNT-UHFFFAOYSA-N	281.142	4.241	30	30	CIEC	
O=C(c1ccc(Cl)cc1Cl)[C@@H]1O[C@H]1c1ccccc1	21299929	WFYIALJAKCINJP-GJZGRUSLSA-N	293.149	4.316	30	30	CIEC	
CC1(C)OB([C@@H]2CC[C@@H]2c2ccccc2)OC1(C)C	2265364056	UNJZETLZTWDZEQ-ZIAGYGMSSA-N	258.170	4.026	30	30	CIEC	
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C	59044624	YBZZUKKRRGVYQU-UHFFFAOYSA-O	299.523	4.120	30	30	CIEC	
C#Cc1cccc(NC(=O)c2c(Cl)cccc2Cl)c1	140227	KPEJZJZPXBCGHN-UHFFFAOYSA-N	290.149	4.227	30	30	CIEC	
C=C1S/C(=N/c2cccc(C(F)(F)F)c2)NC1(C)C	67923	PXAKAPZBOVEITP-UHFFFAOYSA-N	286.322	4.322	30	30	CIEC	
C=C(C)C(=O)OCCNCC[C@@H](C)CCCCCCCC	100298500	TVZYQAQDHXWCER-KRWDZBQOSA-N	297.483	4.472	30	30	CIEC	
N#CC(c1ccncc1)(C1CCCC1)C1CCCC1	390822025	LOZAFSQJSPBMFU-UHFFFAOYSA-N	254.377	4.223	30	30	CIEC	
N#Cc1ccc(Oc2c(Cl)cncc2Cl)cc1	127444	XZBYPRYRGYTDEB-UHFFFAOYSA-N	265.099	4.052	30	30	CIEC	
CCCCCCCCCCCCSCC(N)=O	111393832	FZFDAJRZDGMCLE-UHFFFAOYSA-N	259.459	4.126	30	30	CIEC	
CS/C(=N\c1ccccc1C(F)(F)F)N1CCCC1	4693377	DIWNTSVZWNFYJZ-ATVHPVEESA-N	288.338	4.152	30	30	CIEC	
C=C(C)[C@H]1C[C@H](OC(C)=O)[C@]2(C)CC(C)=CC[C@H]2C1	38637305	GFFZFLWQIFTRRO-LTIDMASMSA-N	262.393	4.267	30	30	CIEC	
O=C1C=C(Cl)C[C@@H](c2ccc(C(F)(F)F)cc2)C1	142699	BDMVAJQYQRBVHD-SECBINFHSA-N	274.669	4.275	30	30	CIEC	
C#CCSc1nccc(C=Cc2ccc(Cl)cc2)n1	2265279082	RZOKQLIUVKIPOT-UHFFFAOYSA-N	286.787	4.026	30	30	CIEC	
Clc1cc(/C=N/c2cccnc2)c(Cl)s1	108004	QFRKIOMRUQXFAV-LHHJGKSTSA-N	257.145	4.201	30	30	CIEC	
N#Cc1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1Cl	39223339	BLSYOXTYYRRYCN-UHFFFAOYSA-N	297.701	4.268	30	30	CIEC	
CS/C(=N\c1ccc(Cl)cc1)NCc1ccco1	4322875	YAOLVTVVQAFDRO-UHFFFAOYSA-N	280.780	4.073	30	30	CIEC	
C#Cc1cccc(NC(=O)c2ccc(C(C)(C)C)s2)c1	171713	CMZJRQHPOYDCIH-UHFFFAOYSA-N	283.396	4.279	30	30	CIEC	
C=C1S/C(=N\c2c(CC)cccc2CC)NC1(C)C	13463934	JYEJLFXLHQWMIS-UHFFFAOYSA-N	274.433	4.428	30	30	CIEC	
Clc1ccc(/C=N/c2cccnc2)c(Cl)c1	139446	GUUYMAXZQDHKON-FRKPEAEDSA-N	251.116	4.139	30	30	CIEC	
CSC(=CC(=O)c1cccc(Cl)c1)SC	39209331	SOLPFAMKJGMEQF-UHFFFAOYSA-N	258.795	4.090	30	30	CIEC	
COc1ccc(/C=C/C(=O)[C@]23C[C@H]4C[C@H](C[C@H](C4)C2)C3)cc1	2265269880	AJVCMKSJFUVPNL-UZSIFZKBSA-N	296.410	4.494	30	30	CIEC	
CCCCCCCc1ccc(C(=O)CCC(=O)O)cc1	2022832	LRAJLMGRXDVQNP-UHFFFAOYSA-N	276.376	4.247	30	30	CIEC	
C[C@@H]1C[C@@H](/N=C/c2ccc([N+](=O)[O-])s2)CC(C)(C)C1	4377394	NHZDQPALARMRCB-SCVIVROUSA-N	280.393	4.290	30	30	CIEC	
Cc1cc(C)cc(N=C2C(=O)N(C(C)C)c3ccccc32)c1	263626945	GFDNZCYUGMCORO-UHFFFAOYSA-N	292.382	4.179	30	30	CIEC	
CCCCO[P@@](=O)(O)O[C@H](CCC)[C@H](C#N)CCC	223654940	DAPKYBYPXBUDNZ-QWHCGFSZSA-N	291.328	4.029	30	30	CIEC	
[N-]=[N+]=Nc1ccc(Br)cc1C(F)(F)F	37461664	FZMNCEZHZBMPRJ-UHFFFAOYSA-N	266.020	4.410	30	30	CIEC	
CCCCCCCCCCCCOCCOCCCN	111899590	IJTRRVLQJZAJCB-UHFFFAOYSA-N	287.488	4.289	30	30	CIEC	
CCCCCCCc1c(O)c2cccc3c2n(c1=O)CCC3	100402266	SHOKFEOCBCYCRK-UHFFFAOYSA-N	299.414	4.166	30	30	CIEC	
O=C1/C(=C/c2cccs2)CSc2ccc(F)cc21	33365194	JRHZEHUAEQGVIL-RMKNXTFCSA-N	276.357	4.259	30	30	CIEC	
COc1ccc(C/N=C/c2ccc(C(F)(F)F)cc2)cc1	104091	IVQVAVZZEARIBM-KEBDBYFISA-N	293.288	4.333	30	30	CIEC	
C[C@@H]1C[C@H](/N=C/c2ccc([N+](=O)[O-])s2)CC(C)(C)C1	99145	NHZDQPALARMRCB-JDTFSJQSSA-N	280.393	4.290	30	30	CIEC	
C#C[C@@](C)(CC/C=C(\C)CCC=C(C)C)OC(C)=O	38636148	HZLKVCNGPBLZPF-VMEIHUARSA-N	262.393	4.414	30	30	CIEC	
COc1ccc([C@@H]2C[C@@H]2C(C)=NOCc2ccccc2)cc1	380960788	WLQFTXQRMPDHMI-MOPGFXCFSA-N	295.382	4.391	30	30	CIEC	
COC(=O)c1ccccc1/N=C/[C@H]1CC(C)=C[C@H](C)C1	33611466	NAMUVRSTEVMHAJ-NVNMUSKQSA-N	271.360	4.168	30	30	CIEC	
COC(=O)c1ccccc1/N=C/[C@H]1CCC(C)=C[C@H]1C	6030564	GZMGSIZLVIFVKF-GXZKMCQRSA-N	271.360	4.168	30	30	CIEC	
N#Cc1cc(-c2ccccc2)oc1N=Cc1ccccc1O	254819823	YGKAPNHRYVQTIE-UHFFFAOYSA-N	288.306	4.274	30	30	CIEC	
[N-]=[N+]=Nc1nc2ccc(Br)cc2s1	133988813	FUIDSKWAIRLQFM-UHFFFAOYSA-N	255.100	4.001	30	30	CIEC	
N#Cc1ccccc1Oc1cccc(Br)c1	20077518	IKDLXUAFDWJHJL-UHFFFAOYSA-N	274.117	4.113	30	30	CIEC	
C=C(C)[C@@H]1C[C@@H]2CC=C(C)C[C@@]2(C)[C@H](OC(C)=O)C1	256083032	GFFZFLWQIFTRRO-YYIAUSFCSA-N	262.393	4.267	30	30	CIEC	
C[C@@H]1/C(=N\O)C[C@@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	100398699	WRZFUOOSXMQGBT-HWPRWKICSA-N	294.398	4.271	30	30	CIEC	
CC(=O)C(=Cc1ccccc1)Oc1ccc(Cl)cc1	2265279458	IYAASAFGWXZAFB-UHFFFAOYSA-N	272.731	4.349	30	30	CIEC	
CC[C@H](C)c1ccc(O)c(/C=N/Nc2ccccc2)c1	4382556	MANTURARHIFNHT-HTMJNSLASA-N	268.360	4.352	30	30	CIEC	
N#Cc1cc(-c2ccccc2)oc1N=Cc1ccoc1	254854467	GUQBNHYJWJBWDS-UHFFFAOYSA-N	262.268	4.162	30	30	CIEC	
CCOC(=O)[C@@H]1O[C@@]1(C)CCC[C@@H](C)CCC=C(C)C	5857765	LSVGQYICTZOJNO-ZOBUZTSGSA-N	282.424	4.260	30	30	CIEC	
N#Cc1ccnc(Oc2ccc(Cl)cc2Cl)c1	19804635	HBFAZRSISYEPRF-UHFFFAOYSA-N	265.099	4.052	30	30	CIEC	
C=C(C)[C@@H]1CCC2=C[C@H](OC(C)=O)C[C@@H](C)[C@]2(C)C1	256083108	HBDWWOUDCDZJLZ-WNOSKKOXSA-N	262.393	4.267	30	30	CIEC	
[N-]=[N+]=Nc1ccc(C(F)(F)F)cc1Br	123518964	ZZPYTSMQUMDALH-UHFFFAOYSA-N	266.020	4.410	30	30	CIEC	
Oc1c(C(F)(F)F)cc(C(F)(F)F)cc1C(F)(F)F	2583904	VFRSJKZNKXMYNC-UHFFFAOYSA-N	298.104	4.449	30	30	CIEC	
CC1(C)OB([C@H]2CC[C@H]2c2ccccc2)OC1(C)C	2265364053	UNJZETLZTWDZEQ-KBPBESRZSA-N	258.170	4.026	30	30	CIEC	
CC(=O)O/N=C(\C)c1sc2ccc(Cl)cc2c1C	172305	MEZUSXVHMMMVHP-OVCLIPMQSA-N	281.764	4.150	30	30	CIEC	
Cc1ccc(/C(CCCCCC(C)C)=N\O)c(O)c1	6070626	IMORQTKCNMQKRF-ICFOKQHNSA-N	263.381	4.485	30	30	CIEC	
CCCCO[P@@](=O)(O)O[C@@H](CCC)[C@H](C#N)CCC	223654889	DAPKYBYPXBUDNZ-STQMWFEESA-N	291.328	4.029	30	30	CIEC	
C[C@@H]1/C(=N\O)C[C@H](c2ccccc2)N(C)[C@@H]1c1ccccc1	104612024	WRZFUOOSXMQGBT-RHCGOPQTSA-N	294.398	4.271	30	30	CIEC	
COc1cc(/C=N/c2ccc(C)c(C)c2)cc(OC)c1OC	72305	VYYUKCRCPGNXFS-YBFXNURJSA-N	299.370	4.080	30	30	CIEC	
CCCCCC(=O)ON=C1CCCc2c1[nH]c1ccccc21	2265276380	GXLULOUONUTMNG-UHFFFAOYSA-N	298.386	4.332	30	30	CIEC	
COc1ccc([C@H]2C[C@H]2C(C)=NOCc2ccccc2)cc1	380960795	WLQFTXQRMPDHMI-RBUKOAKNSA-N	295.382	4.391	30	30	CIEC	
CCCC[C@H](CC)[C@H](O)C#C[C@@H](O)[C@@H](CC)CCCC	31374252	VCMIUIRQHPCSPB-WNRNVDISSA-N	282.468	4.144	30	30	CIEC	
CN(CCC#N)c1ccc(/C=N/c2ccc(Cl)cc2)cc1	3119313	IZOAJOYTVURZHZ-DEDYPNTBSA-N	297.789	4.440	30	30	CIEC	
C=C1S/C(=N\c2ccc(F)cc2F)NC1(CC)CC	13463917	CNZGEQZAKOQWGB-UHFFFAOYSA-N	282.359	4.361	30	30	CIEC	
COC(=O)c1cc(N=[N+]=[N-])ccc1Nc1ccc(OC)cc1	33605243	RYNBACWGOZCQIF-UHFFFAOYSA-N	298.302	4.167	30	30	CIEC	
CCCCCCCCOc1ccc(CCC(=O)O)cc1	101006097	JVELRWKSSKYWBT-UHFFFAOYSA-N	278.392	4.443	30	30	CIEC	
Oc1ccc(C=Nc2ccc(C(F)(F)F)cc2)cc1	1080675650	ZYLRZWHKMANDFJ-UHFFFAOYSA-N	265.234	4.162	30	30	CIEC	
COc1cc(/N=C/c2ccccc2O)cc(C(F)(F)F)c1	1045311	GBXYQLGIWHHUOQ-DJKKODMXSA-N	295.260	4.170	30	30	CIEC	
Clc1ccc(/C=N/Nc2ccc(-c3cnco3)cc2)cc1	4389518	ZHWCQWCRQVJDEF-DJKKODMXSA-N	297.745	4.441	30	30	CIEC	
CS/C(=C/C(=O)c1ccco1)Nc1ccccc1Cl	17748022	PMVUZJQHBRIJDX-NTEUORMPSA-N	293.775	4.432	30	30	CIEC	
N#CCc1ccc(Oc2c(Cl)cncc2Cl)cc1	127753	LWLXWHRQYPZUKO-UHFFFAOYSA-N	279.126	4.247	30	30	CIEC	
Cc1ccc([C@H]2C[C@H]2C(=NO)c2ccc(F)cc2)cc1	254701220	NMEWOZJNPFNNIR-HZPDHXFCSA-N	269.319	4.116	30	30	CIEC	
CC1(C)OB([C@@H]2CC[C@H]2c2ccccc2)OC1(C)C	2265364055	UNJZETLZTWDZEQ-UONOGXRCSA-N	258.170	4.026	30	30	CIEC	
COc1ccc([C@@H]2C[C@H]2C(C)=NOCc2ccccc2)cc1	380960792	WLQFTXQRMPDHMI-OALUTQOASA-N	295.382	4.391	30	30	CIEC	
C/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc(F)cc1	13464426	OVXJLMSGAWNRMC-VCHYOVAHSA-N	291.709	4.060	30	30	CIEC	
COc1ccc2cc(/C(C)=N/OC(=O)C(C)(C)C)ccc2c1	13469098	HFCXNVBUUPYBOC-XDHOZWIPSA-N	299.370	4.162	30	30	CIEC	
CC(=O)Nc1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1	2265239524	WNRLHNGHSPYHMF-UHFFFAOYSA-N	299.757	4.195	30	30	CIEC	
N#CCCN(CCCc1ccccc1)c1ccccc1	19804341	QGUBGDBSEFJAQN-UHFFFAOYSA-N	264.372	4.039	30	30	CIEC	
COc1ccc([C@H]2C[C@@H]2C(C)=NOCc2ccccc2)cc1	380960797	WLQFTXQRMPDHMI-RTBURBONSA-N	295.382	4.391	30	30	CIEC	
CC1(C)OB([C@H]2CC[C@@H]2c2ccccc2)OC1(C)C	2265364054	UNJZETLZTWDZEQ-KGLIPLIRSA-N	258.170	4.026	30	30	CIEC	
CCCCCCCCCCCCCCN1CC(=O)NC1=O	111897921	AESJECFMHVOYGB-UHFFFAOYSA-N	296.455	4.239	30	30	CIEC	
CC(=NNc1cccc2cccnc12)c1ccc(C)cc1	602987129	GNXUWYKCQKFROW-UHFFFAOYSA-N	275.355	4.379	30	30	CIEC	
CSc1sc(Cl)c2c1/C(=N\O)CC(C)(C)C2	4361622	ZTKHRNKRRVLXNK-QPEQYQDCSA-N	275.826	4.274	30	30	CIEC	
N#Cc1c2ccccc2nc2c1ccc1ccccc12	5935243	QEKSMGPWTCRUMA-UHFFFAOYSA-N	254.292	4.413	30	30	CIEC	
CCC[C@H](C)Oc1ccc(C#N)cc1C(F)(F)F	233341180	PDJGTKOROKTXJD-VIFPVBQESA-N	257.255	4.144	30	30	CIEC	
CN1CCCc2cc(/N=N/c3ccccc3C#N)ccc21	4344377	AKGATDIOJXIIGY-FMQUCBEESA-N	276.343	4.356	30	30	CIEC	
C#C[C@@H]1CCCC[C@@H]1/N=C/c1cc(Cl)cc(Cl)c1O	4390414	ANXUIZRHXOAZJA-YYOHGUBUSA-N	296.197	4.310	30	30	CIEC	
COC(=O)c1ccccc1/N=C/[C@@H]1CCC(C)=C[C@@H]1C	31362137	GZMGSIZLVIFVKF-UQVNSJMISA-N	271.360	4.168	30	30	CIEC	
O=[N+]([O-])c1ccc2ccc3cccc4c3c2c1[C@@H]1O[C@@H]41	100079327	LMLNXNLVGAZZPV-HOTGVXAUSA-N	263.252	4.027	30	30	CIEC	
Oc1ccccc1C=Nc1ccc(Cl)c(Cl)c1	252427082	VWMZWOFWWGXAIA-UHFFFAOYSA-N	266.127	4.450	30	30	CIEC	
CSc1noc(-c2ccc(C(C)(C)C)cc2)c1C#N	94823	MJRIJJWETKJVBK-UHFFFAOYSA-N	272.373	4.233	30	30	CIEC	
C=C1CC[C@H](OC(C)=O)/C(C)=C/C[C@H]2[C@@H]1CC2(C)C	5289725	OCLOVRSVPZPWHE-HFZADXAHSA-N	262.393	4.267	30	30	CIEC	
O=[N+]([O-])c1ccc2ccc3cccc4c3c2c1[C@@H]1O[C@H]41	6094795	LMLNXNLVGAZZPV-CVEARBPZSA-N	263.252	4.027	30	30	CIEC	
COc1ccc2[nH]c3c(c2c1)[C@H](C)C/C(=C\OC(C)C)C3=O	111889721	XWEMTAMPNJACMR-LWMMSDEHSA-N	299.370	4.175	30	30	CIEC	
N#Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1	120517	UYNNYSBVWJSVPI-UHFFFAOYSA-N	277.245	4.156	30	30	CIEC	
C=CCc1ccc(OC(=O)CCCCCC)c(OC)c1	38645413	SSZHJUHMUSGBLF-UHFFFAOYSA-N	276.376	4.300	30	30	CIEC	
CCCC[C@H](CC)[C@H](O)C#C[C@H](O)[C@H](CC)CCCC	31374240	VCMIUIRQHPCSPB-FZDBZEDMSA-N	282.468	4.144	30	30	CIEC	
CCCCCCCCCCCN1C[C@H](C)NC[C@H]1C	256090496	WWAHRINFERLUJP-DLBZAZTESA-N	268.489	4.199	30	30	CIEC	
Cc1ccc(/C=C2\CCCc3ccccc3C2=O)o1	104055	QSEDRZAKPMXRHL-SDNWHVSQSA-N	252.313	4.191	30	30	CIEC	
CCCCCCCCCCCC(=O)NCCN(CC)CC	95810854	FIXGUWOGHVBLGU-UHFFFAOYSA-N	298.515	4.365	30	30	CIEC	
COC(=O)c1ccccc1/N=C/[C@]1(C)CCC=C[C@@H]1C	33611345	QVJHBJZLOUPGLB-FXUFKPPISA-N	271.360	4.168	30	30	CIEC	
C#C[C@]1(O)CC[C@H]2[C@@H]3CC=C4CCCC[C@@H]4[C@H]3CC[C@@]21C	4215347	HSYWFJBHXIUUCZ-XGXHKTLJSA-N	284.443	4.314	30	30	CIEC	in-man
N#Cc1sc2sc(C#N)c(-c3cccs3)c2c1N	4349779	POXZRUOTDRFTOC-UHFFFAOYSA-N	287.394	4.017	30	30	CIEC	
CC(C)C(=NCCN=C(C(C)C)C(C)C)C(C)C	19370522	QHUQCCADYQJJGO-UHFFFAOYSA-N	252.446	4.492	30	30	CIEC	
O=C(Nc1ccccc1)O/N=C/c1ccc(F)c(Cl)c1	106521	RGVINQBWWWQQIX-RQZCQDPDSA-N	292.697	4.062	30	30	CIEC	
CCCCCCCCc1ccc(OC[C@@H]2CO2)cc1	100299652	DEVITEWVQCISFK-QGZVFWFLSA-N	262.393	4.367	30	30	CIEC	
CCCCO[P@](=O)(O)O[C@@H](CCC)[C@@H](C#N)CCC	604970847	DAPKYBYPXBUDNZ-OLZOCXBDSA-N	291.328	4.029	30	30	CIEC	
COc1ccc(Oc2cccc(Cl)c2C#N)cc1	142860	WYOBVEHEVSCYJP-UHFFFAOYSA-N	259.692	4.013	30	30	CIEC	
C#CCCCOc1ccc(Oc2ccccc2)cc1	5112362	PNXGNYJXJBKFRG-UHFFFAOYSA-N	252.313	4.271	30	30	CIEC	
C=CCc1cc(Cc2ccc(O)c(CC=C)c2)ccc1O	28707456	USBRHIZNALIOEI-UHFFFAOYSA-N	280.367	4.146	30	30	CIEC	
CSC(=CC(=O)c1ccc(C(F)(F)F)cc1)SC	34317767	YTNCVFWDZRDUOE-UHFFFAOYSA-N	292.347	4.456	30	30	CIEC	
CC(C)(C)OC(=O)Nc1ccc(C#C[Si](C)(C)C)cc1	215509738	CSUMRYKOCILLJU-UHFFFAOYSA-N	289.451	4.263	30	30	CIEC	
CCN(CC)c1ccc(/C=N/c2ccc(C)cc2)o1	137939439	PYJKFQVPTYCGFA-SFQUDFHCSA-N	256.349	4.185	30	30	CIEC	
O=C1/C(=C/c2ccc3c(c2)OCO3)CCCc2ccccc21	4709585	NQLOHQPBDKVRKN-XNTDXEJSSA-N	292.334	4.018	30	30	CIEC	
CCCOc1ccc(/N=C/c2ccc(C#N)cc2)cc1	83331911	HFDBZLATHUWSDQ-CPNJWEJPSA-N	264.328	4.098	30	30	CIEC	
CC[C@@H](C)c1ccc(O)c(/C=N/Nc2ccccc2)c1	4382554	MANTURARHIFNHT-RNEAKCBISA-N	268.360	4.352	30	30	CIEC	
CCCCCCCCCCCCC1=NCCN1CCO	100064669	IGRVZEVKOQUHMQ-UHFFFAOYSA-N	282.472	4.004	30	30	CIEC	
CCC#C/C=C/CCCCCCO[C@@H](C)OCC	5767886	AFFLAKUHPBBSGC-FDMDGMSGSA-N	252.398	4.306	30	30	CIEC	
N#CCCn1c(-c2ccccc2)c(C=O)c2ccccc21	5162583	SUPYBCMCZGDUBS-UHFFFAOYSA-N	274.323	4.034	30	30	CIEC	
Cc1c(C)c(C)c(C#CCO[C@H]2CCCCO2)c(C)c1C	4323238	PXZIDLNCSYYKQC-IBGZPJMESA-N	286.415	4.123	30	30	CIEC	
C(=NNc1cccc2cccnc12)c1c[nH]c2ccccc12	252625504	QLMFOQYHZJSYJF-UHFFFAOYSA-N	286.338	4.162	30	30	CIEC	
CC(C)C1=C(O)C(=O)c2c(ccc3c2CCCC3(C)C)C1=O	72111477	BIDSIGUBHQOWEC-UHFFFAOYSA-N	298.382	4.148	30	30	CIEC	biogenic
CN(C)c1ccc(C=CC2=CC(=O)CC(C)(C)C2)cc1	2265384424	WBLKBQQPUBCALQ-UHFFFAOYSA-N	269.388	4.081	30	30	CIEC	
CCCCc1ccc(C(=O)Nc2sccc2C#N)cc1	4324326	LOPFQIRJMGIREZ-UHFFFAOYSA-N	284.384	4.215	30	30	CIEC	
CC(=O)C(=CNc1ccc(Cl)cc1)c1ccccc1	2265271927	IQHPPLWAGBAPQI-UHFFFAOYSA-N	271.747	4.382	30	30	CIEC	
Cc1ccc(N=C2C(=O)N(C(C)C)c3ccccc32)cc1C	254509298	CSOFPHMQDXBMFW-UHFFFAOYSA-N	292.382	4.179	30	30	CIEC	
COc1ccc2cc([C@H]3CC(=O)C=C(C)C3)ccc2c1	206503780	JLWOUMFNVRFNNZ-MRXNPFEDSA-N	266.340	4.241	30	30	CIEC	in-vitro
N#Cc1ccc(-c2c(N)oc(-c3cccs3)c2C#N)cc1	140991	FSBSYZOSARTASD-UHFFFAOYSA-N	291.335	4.001	30	30	CIEC	
C=CCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C	3119790	FALVWAJSNHHGPS-UHFFFAOYSA-N	287.432	4.058	30	30	CIEC	
OC(/C=C/C=N/c1ccccc1)=C/Nc1ccccc1	100722803	FRTAERDOEYOBNW-TXBMNDIWSA-N	264.328	4.457	30	30	CIEC	
C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccc(F)cc1	4300225	LLCYFFVPAIMOKO-VCHYOVAHSA-N	291.395	4.416	30	30	CIEC	
Cc1ccc2nc(S/C=C\C(=O)c3ccccc3)[nH]c2c1	33385035	HIUJBVTVPXLPNE-KTKRTIGZSA-N	294.379	4.360	30	30	CIEC	
COC(=O)c1ccccc1/N=C/[C@@H]1CCC(C)=C[C@H]1C	31362139	GZMGSIZLVIFVKF-RFKJHBGOSA-N	271.360	4.168	30	30	CIEC	
O=C(/C=C/Nc1ccc(Cl)cc1F)c1ccc(F)cc1	16400632	BQVRZIYBZMHQFA-BQYQJAHWSA-N	293.700	4.427	30	30	CIEC	
CCOC(=O)[C@@H]1O[C@@]1(C)CCC[C@H](C)CCC=C(C)C	256088309	LSVGQYICTZOJNO-VYDXJSESSA-N	282.424	4.260	30	30	CIEC	
COC(=O)c1ccccc1/N=C/[C@@H]1CC(C)=C[C@@H](C)C1	33611469	NAMUVRSTEVMHAJ-XAXRJAIVSA-N	271.360	4.168	30	30	CIEC	
Cc1ccc(-c2nc(/N=C/N(C)C)sc2C)cc1Cl	4395073	MIJVRKMMGZIMMG-LZYBPNLTSA-N	293.823	4.302	30	30	CIEC	
CC1(C)OB(CCCCOCc2ccccc2)OC1(C)C	217727439	KNLJWSDGPWYDEZ-UHFFFAOYSA-N	290.212	4.076	30	30	CIEC	
CC[S@@](=O)c1scc(-c2ccc(Cl)cc2)c1C#N	124759	VQTRUZNERGEUSJ-SFHVURJKSA-N	295.816	4.068	30	30	CIEC	
CC(C)=CCC/C(C)=C/CC1=CC(=O)C(C)=CC1=O	85636605	CQGRQMXSGDQKJN-MDWZMJQESA-N	258.361	4.094	30	30	CIEC	
C=C(OCC)[C@@H]1CC(c2ccccc2)=NN1c1ccccc1	6997035	YSHJSGKAQHPUAJ-IBGZPJMESA-N	292.382	4.220	30	30	CIEC	
CCCCCCCCCCCN1C[C@@H](C)NC[C@@H]1C	95696684	WWAHRINFERLUJP-SJORKVTESA-N	268.489	4.199	30	30	CIEC	
O/N=C/c1c(-c2ccc(Cl)cc2)[nH]c2ccccc12	108816	ATIUEPHGUBRICW-RQZCQDPDSA-N	270.719	4.296	30	30	CIEC	
Cc1c2n(c3ccccc13)CC/C2=N\Nc1ccccc1	4363171	JGDSIUQAAXZRGH-CAPFRKAQSA-N	275.355	4.170	30	30	CIEC	
N#Cc1ccc(/C=C/c2ccc(Cl)cc2)nc1Cl	44138033	KYBOUUOOAFNQHY-XVNBXDOJSA-N	275.138	4.430	30	30	CIEC	
CCCCCCCCc1ccc(OC[C@H]2CO2)cc1	100299656	DEVITEWVQCISFK-KRWDZBQOSA-N	262.393	4.367	30	30	CIEC	
C[C@@H]1/C(=N\O)C[C@H](c2ccccc2)N(C)[C@H]1c1ccccc1	138295073	WRZFUOOSXMQGBT-ZKQJGLAUSA-N	294.398	4.271	30	30	CIEC	
N#Cc1ccc(OC(=O)c2c(Cl)cccc2Cl)cc1	139921	JYLUMEJNHLWYSP-UHFFFAOYSA-N	292.121	4.084	30	30	CIEC	
C=C[C@@](C)(/C=C/c1ccc(O)cc1)CC[C@H](O)C(=C)C	29063191	GWTVXRIOJRNDCM-FNRKJNMJSA-N	272.388	4.315	30	30	CIEC	biogenic
Cc1ccc(/C=C2\CSc3ccccc3C2=O)cc1	84818	UWZFENWDDPLXQX-GXDHUFHOSA-N	266.365	4.367	30	30	CIEC	
CCCCCCCCCCCCCC(=O)NC[C@H](C)O	100056615	WGBIOGHOLKYEAM-INIZCTEOSA-N	285.472	4.185	30	30	CIEC	
CC(=O)ON(C)c1ccc(/N=N/c2ccc(C)cc2)cc1	6070791	XUXUUIACMATMMU-ISLYRVAYSA-N	283.331	4.325	30	30	CIEC	
CCCCCCCCCc1ccccc1S(=O)(=O)O	100121172	IVMUPSZAZLJPIM-UHFFFAOYSA-N	284.421	4.226	30	30	CIEC	
CC[C@@]1(c2ccc(O)cc2)O[C@]1(CC)c1ccc(O)cc1	5651337	XOZFXKUFVFLGAB-HDICACEKSA-N	284.355	4.039	30	30	CIEC	
CC12CC3(S)S[C@@](C)(C[C@@](C)(S1)S3)S2	138862566	DUHMHIUFEINCHZ-MSIFESELSA-N	282.546	4.472	30	30	CIEC	
FC(F)=C(F)OC(F)(F)C(F)(F)OC(F)=C(F)F	111391414	JZCZUPUWPJOIFG-UHFFFAOYSA-N	294.044	4.275	30	30	CIEC	
C=C(C)[C@@H]1CCC2=C[C@H](OC(C)=O)C[C@@H](C)[C@@]2(C)C1	38648205	HBDWWOUDCDZJLZ-ODVANORSSA-N	262.393	4.267	30	30	CIEC	
CCCCCCCCCCCCNC(=O)[C@H](N)CC(C)C	210509383	JJKLIVJYSIQYCA-QGZVFWFLSA-N	298.515	4.397	30	30	CIEC	
CCSc1sc(C(=O)O)c(-c2cccs2)c1C#N	95851	MLFPLZGGOYOQQM-UHFFFAOYSA-N	295.410	4.158	30	30	CIEC	
CCCCCCCCN(C=O)c1ccc(OC)cc1	79238218	OSWAHUZAQGHENF-UHFFFAOYSA-N	263.381	4.019	30	30	CIEC	
CCCCCCCCCCCc1nnc(S)n1C	2150484	UPNUAURCYGULQL-UHFFFAOYSA-N	269.458	4.177	30	30	CIEC	
N#Cc1ccccc1Nc1ccccc1C(F)(F)F	21512135	PLTGOGVICYNUQA-UHFFFAOYSA-N	262.234	4.321	30	30	CIEC	in-vitro
C=C1CC[C@H](OC(C)=O)/C(C)=C/C[C@@H]2[C@@H]1CC2(C)C	34168997	OCLOVRSVPZPWHE-WRFUGVJYSA-N	262.393	4.267	30	30	CIEC	in-vitro
N#Cc1c(F)cccc1NCCc1ccc(Cl)cc1	140477	QPUDQUTZPZETBV-UHFFFAOYSA-N	274.726	4.005	30	30	CIEC	
N#Cc1ccsc1N=Cc1ccccc1C(F)(F)F	254397568	DXLXLJYZWUXNQY-UHFFFAOYSA-N	280.274	4.389	30	30	CIEC	
Cc1ccc([C@@H]2C[C@H]2C(=NO)c2ccc(F)cc2)cc1	254701221	NMEWOZJNPFNNIR-JKSUJKDBSA-N	269.319	4.116	30	30	CIEC	
CCCCCCCCc1ccccc1OCCCO	199853932	AYAHOJKJHLKMKU-UHFFFAOYSA-N	264.409	4.351	30	30	CIEC	
CSC(=CC(=O)c1cccc(Cl)c1F)SC	143121	KQAABDHFLGYYNK-UHFFFAOYSA-N	276.785	4.229	30	30	CIEC	
C=C1CC[C@H](OC(C)=O)/C(C)=C/C[C@@H]2[C@H]1CC2(C)C	5289720	OCLOVRSVPZPWHE-UWRPEMOASA-N	262.393	4.267	30	30	CIEC	
COC(=O)c1ccccc1/N=C/[C@H]1CCC(C)=C[C@@H]1C	6037288	GZMGSIZLVIFVKF-NRWOIDKPSA-N	271.360	4.168	30	30	CIEC	
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC(=O)C2	34018699	LAAYSLQQLRKNGI-SPOLIRPYSA-N	286.415	4.087	30	30	CIEC	
O=C(c1ccc(Cl)cc1Cl)[C@H]1O[C@H]1c1ccccc1	205062537	WFYIALJAKCINJP-LSDHHAIUSA-N	293.149	4.316	30	30	CIEC	
FC(F)=C(F)OC(F)(F)[C@@](F)(Cl)C(F)(F)F	111892956	OLZWAIIFDODWMH-GSVOUGTGSA-N	282.489	4.098	30	30	CIEC	
CCCCCCCCC/C=C/C[C@@H](CC(=O)O)C(=O)O	44280759	VAHSVKWHLFZJMH-VNDWYCCKSA-N	284.396	4.249	30	30	CIEC	
Cc1c(C(=O)/C=C/N(C)C)sc2ccc(Cl)cc12	172340	HSIWEWGTNSZOKI-VOTSOKGWSA-N	279.792	4.121	30	30	CIEC	
CCCCCCC1COC(c2ccc(C#N)cc2)OC1	38633554	OGCKMDSDEJZJIZ-UHFFFAOYSA-N	273.376	4.190	30	30	CIEC	
Cc1cc(C)cc(NC(=O)Nc2ccc(CC#N)cc2)c1	151579	YCOZTZDQLINZND-UHFFFAOYSA-N	279.343	4.014	30	30	CIEC	
CCCCCCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1	199409732	FRLGLIZOVAOJPU-UHFFFAOYSA-N	288.240	4.109	30	30	CIEC	
CC(C)(C)c1cc(/N=C/c2ccc(O)cc2)c(C#N)s1	82827	WYCOYQFAYPWEQP-VCHYOVAHSA-N	284.384	4.373	30	30	CIEC	
CSc1sc(-c2ccno2)c(-c2ccco2)c1C#N	12367143	VPMSWQDBZXKMCZ-UHFFFAOYSA-N	288.353	4.257	30	30	CIEC	
CC(C)(C#N)c1cccc2cccc(Br)c12	261216337	JKEXGSPCFJJAPD-UHFFFAOYSA-N	274.161	4.403	30	30	CIEC	
N#C[C@@]1(c2ccc(Cl)cc2)N=Nc2ccccc21	195780081	YDSVQTQEVDGXEO-AWEZNQCLSA-N	253.692	4.204	30	30	CIEC	
FC(F)(F)C(=Nc1ccccc1)OCc1ccccc1	309992132	KVGZVQNJUZHPJJ-UHFFFAOYSA-N	279.261	4.496	30	30	CIEC	
O=C1C=C(Cl)C[C@H](c2ccc(C(F)(F)F)cc2)C1	142695	BDMVAJQYQRBVHD-VIFPVBQESA-N	274.669	4.275	30	30	CIEC	
COC(=O)c1ccccc1/N=C/[C@H]1CC(C)=C[C@@H](C)C1	33611468	NAMUVRSTEVMHAJ-TWRDMTQSSA-N	271.360	4.168	30	30	CIEC	
CCc1ccc(C(=O)/C=C/Nc2ccc(C(C)=O)cc2)cc1	16161451	PKXHGBRUNKWXGT-OUKQBFOZSA-N	293.366	4.260	30	30	CIEC	
O=[N+]([O-])c1ccccc1N/N=C/c1cccc2ccccc12	5604980	HIKPLKLWVKJETG-LDADJPATSA-N	291.310	4.194	30	30	CIEC	
CCCCCCCCCCCCCOCCOCCO	100310759	RTRMBXZHMWADJB-UHFFFAOYSA-N	288.472	4.323	30	30	CIEC	
CSc1nc2c(c(/C=C/c3ccccc3)c1C#N)CCC2	127691	HDENQXHPUALYQI-ZHACJKMWSA-N	292.407	4.334	30	30	CIEC	
C=C[C@@H](/C=C\c1ccc(O)cc1)c1ccc(O)cc1	4652460	VEAUNWQYYMXIRB-XSHSDMCLSA-N	252.313	4.081	30	30	CIEC	biogenic,in-vitro
Clc1cc(Br)ccc1/N=C/c1cccnc1	72083	LOSWOSGPHTUFAO-LZYBPNLTSA-N	295.567	4.248	30	30	CIEC	
N#Cc1c(Cl)cccc1NCc1ccc(Cl)cc1	139172	DZZNEWNTPODQDZ-UHFFFAOYSA-N	277.154	4.477	30	30	CIEC	
O=[N+]([O-])c1ccc2ccc3cccc4c3c2c1[C@H]1O[C@@H]41	6094801	LMLNXNLVGAZZPV-JKSUJKDBSA-N	263.252	4.027	30	30	CIEC	
C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCCC4)[C@H]3CC[C@@]21C	4217566	DHOKBGHAEUVRMO-SLHNCBLASA-N	284.443	4.458	30	30	CIEC	in-man
C=C(C)Oc1ccc(Br)cc1C(F)(F)F	200011905	YVFBDTUMPJHJKQ-UHFFFAOYSA-N	281.071	4.380	30	30	CIEC	
Cc1ccc(/C(=N/O)c2ccc(OCC(C)C)cc2)cc1	163366	IGPHOFFHYGPDQK-HNENSFHCSA-N	283.371	4.256	30	30	CIEC	
Cc1ccc(NC(=S)NN=C2CCCCCC2)c(C)c1	167813	LNSZUXLVUGLCGH-UHFFFAOYSA-N	289.448	4.300	30	30	CIEC	
O=C1/C(=C/c2c(F)cccc2Cl)Cc2ccccc21	12368664	MLVPZNQXPDJUEK-PKNBQFBNSA-N	272.706	4.302	30	30	CIEC	
CN(C)CC#CC=C1c2ccccc2C=Cc2ccccc21	30691032	OKCODFSHDQKCQN-UHFFFAOYSA-N	285.390	4.167	30	30	CIEC	in-man
CCOc1ccc(C=CC(=O)SCc2ccco2)cc1	2265259422	JLPQSUUBCRTSIU-UHFFFAOYSA-N	288.368	4.152	30	30	CIEC	
O=C1/C(=C/c2ccc(F)cc2)CCCc2ccccc21	12368726	ICCNQCYBMACSJF-NTCAYCPXSA-N	266.315	4.428	30	30	CIEC	
O=C(/C=C/Nc1ccc(Cl)cc1)c1ccc(F)cc1	16400623	MKWBSUZEQKZITE-MDZDMXLPSA-N	275.710	4.288	30	30	CIEC	
O=C(C=Cc1ccc(O)cc1)c1ccc2ccccc2c1	2265228149	VUXHIPRYBOEAAE-UHFFFAOYSA-N	274.319	4.442	30	30	CIEC	
Cc1ccc(NC(=O)Nc2ccc(CC#N)cc2)cc1Cl	151571	BKGHXZWTVWUHIZ-UHFFFAOYSA-N	299.761	4.359	30	30	CIEC	
O=C(C=Cc1ccco1)c1ccc(C(F)(F)F)cc1	2265271890	AYCWTCZCLRPZHP-UHFFFAOYSA-N	266.218	4.195	30	30	CIEC	
C=CC(=O)CCCCCCC(=O)CCCC(C)C	1857524152	XZCXOHZVAWXTCT-UHFFFAOYSA-N	252.398	4.478	30	30	CIEC	
N#Cc1ccc(N/N=C/c2ccc(Cl)cc2)c(Cl)c1	4389570	VWIKXONFAYZCPM-GIJQJNRQSA-N	290.153	4.311	30	30	CIEC	
CCCC[C@H](CC)[C@H](O)C#C[C@H](O)[C@@H](CC)CCCC	5822171	VCMIUIRQHPCSPB-XLAORIBOSA-N	282.468	4.144	30	30	CIEC	
C[C@](C#N)(Nc1ccc(Cl)cc1)c1ccccc1	163416	MNHYVCHHYGCMSF-OAHLLOKOSA-N	256.736	4.191	30	30	CIEC	
CCCCCCCCCCCCCC[C@@H]1COB(O)O1	195763160	FQJYMHXZVHCZPC-MRXNPFEDSA-N	284.249	4.470	30	30	CIEC	
C/C(=N\Cc1ccccc1)c1c(C)cc(C)cc1O	18205642	YXMADYBNILLEAO-NBVRZTHBSA-N	253.345	4.018	30	30	CIEC	
CN(C)c1ccc(C=CC=Nc2sccc2C#N)cc1	2265270110	XYMBBTKJKCCZMT-UHFFFAOYSA-N	281.384	4.101	30	30	CIEC	
N/C(=N\c1ccc(Cl)c(Cl)c1)c1ccccc1	20413122	JBRSHHQNGSORFD-UHFFFAOYSA-N	265.143	4.030	30	30	CIEC	
c1ccc(CON=C2CCCc3c2[nH]c2ccccc32)cc1	309936022	CNPSBLISUZLYCW-UHFFFAOYSA-N	290.366	4.425	30	30	CIEC	
CSc1cccc(N[C@H](C#N)c2ccccc2)c1	102546	KZGNGSHTIWCMMD-OAHLLOKOSA-N	254.358	4.085	30	30	CIEC	
O=[N+]([O-])c1ccc2ccc3cccc4c3c2c1[C@H]1O[C@H]41	100079320	LMLNXNLVGAZZPV-HZPDHXFCSA-N	263.252	4.027	30	30	CIEC	
O/N=C(\Nc1ccc(Cl)c(Cl)c1)c1ccccc1	4335883	JFLXGXDRBHMMCA-UHFFFAOYSA-N	281.142	4.241	30	30	CIEC	
CSc1sc(-c2cc[nH]n2)c(-c2ccccc2)c1C#N	149467	GERHNZJKBJVPGZ-UHFFFAOYSA-N	297.408	4.399	30	30	CIEC	
CCCCCCCCCCCCOC(=O)[C@@H](N)C(C)C	100311056	ZPAXKQNZIUNMHH-INIZCTEOSA-N	285.472	4.434	30	30	CIEC	
N#Cc1ccc2ccc(OCc3ccccc3)cc2c1	144268880	WWZYNCFZHGWEOX-UHFFFAOYSA-N	259.308	4.290	30	30	CIEC	
CCCCc1ccc(/C=N/c2ccc(O)cc2)cc1	5832043	KGWBQDCYCHBEQR-QGOAFFKASA-N	253.345	4.485	30	30	CIEC	
C=C1SC(Nc2cc(C)c(C)cc2C)=NC1(C)C	67884	YJSYLQBJOLIJRE-UHFFFAOYSA-N	260.406	4.419	30	30	CIEC	
C=CCOc1ccc(/C=C2\CCc3ccccc3C2=O)cc1	2155013	CPYXQCYGFAIJLX-SAPNQHFASA-N	290.362	4.464	30	30	CIEC	
CCCC[C@H](CC)[C@H](O)C#C[C@@H](O)[C@H](CC)CCCC	31374248	VCMIUIRQHPCSPB-XMTFNYHQSA-N	282.468	4.144	30	30	CIEC	
N#Cc1ccc(Nc2ccc(Br)cc2)cc1	19867639	NAXPPBLRNJJVKN-UHFFFAOYSA-N	273.133	4.064	30	30	CIEC	
C=C(C)[C@@H]1CCC2=C[C@H](OC(C)=O)C[C@H](C)[C@@]2(C)C1	38648207	HBDWWOUDCDZJLZ-LBRJOISOSA-N	262.393	4.267	30	30	CIEC	
Clc1[nH]c(-c2ccccc2)nc1C=NC1CCCCC1	2265276937	XENWJGABWGLCKL-UHFFFAOYSA-N	287.794	4.482	30	30	CIEC	
C(=N/N=C1c2ccccc2-c2ccccc21)\c1ccco1	992605	WDQLOMJFJNFMLX-XDHOZWIPSA-N	272.307	4.132	30	30	CIEC	
[N-]=[N+]=Nc1cc(Br)cc(C(F)(F)F)c1	83851969	URGKWQLLWWPNOR-UHFFFAOYSA-N	266.020	4.410	30	30	CIEC	
Clc1cccc(N=Cc2c(Cl)nc3sccn23)c1	254478075	JWKYLRHRBLQMTI-UHFFFAOYSA-N	296.182	4.453	30	30	CIEC	
CC(C)(C)C(=O)O/N=C(/c1cccs1)C(C)(C)C	4709837	FLZNLWKZFHLOLO-PTNGSMBKSA-N	267.394	4.088	30	30	CIEC	
O=C(C=C1SCCS1)c1cccc(C(F)(F)F)c1	85000	MMWYKBIMCKQGFU-UHFFFAOYSA-N	290.331	4.210	30	30	CIEC	
C=C(CCOC(=O)[C@H](C)CC)[C@@H]1CC=C(C)CC1	5922034	BJWDLKYOQKQDLM-UKRRQHHQSA-N	250.382	4.268	30	30	CIEC	
CN(C)c1ccc(C=CC(=O)c2ccc(Cl)cc2)cc1	2265239492	WUXTYVHXWDGPIQ-UHFFFAOYSA-N	285.774	4.302	30	30	CIEC	
COc1ccc2c(c1)CC/C(=C\c1ccc(C)cc1)C2=O	104952	XZFPEYQKSLVXMN-LFIBNONCSA-N	278.351	4.216	30	30	CIEC	
Cl/C(=N\Nc1ccc(Cl)cc1)c1ccccc1	5848125	IMHUAQVGERGSNQ-LGMDPLHJSA-N	265.143	4.353	30	30	CIEC	
COc1ccc2[nH]c3c(c2c1)[C@@H](C)C/C(=C\OC(C)C)C3=O	111889725	XWEMTAMPNJACMR-UTEVDWOZSA-N	299.370	4.175	30	30	CIEC	
CS/C(=N/C#N)Sc1cc(Cl)ccc1Cl	4290419	ACPPCWZYCZXFHW-LCYFTJDESA-N	277.201	4.286	30	30	CIEC	
CSc1nc2c(c(-c3cccs3)c1C#N)CCCC2	127428	MMHQIDAIKWAMAE-UHFFFAOYSA-N	286.425	4.282	30	30	CIEC	
C[C@H]1C[C@H](/N=C/c2ccc([N+](=O)[O-])s2)CC(C)(C)C1	4377393	NHZDQPALARMRCB-BVLLQVSASA-N	280.393	4.290	30	30	CIEC	
Fc1ccc(N/N=C2/CCSc3sccc32)c(F)c1	4389681	XGSSHFUSSWLWTF-WJDWOHSUSA-N	296.367	4.338	30	30	CIEC	
Clc1ccccc1N/N=C/c1nc2ccccc2s1	4390000	ZQXGAADETRFWDT-CXUHLZMHSA-N	287.775	4.396	30	30	CIEC	
[N-]=[N+]=Nc1cc(-c2ccccn2)nc(-c2ccccn2)c1	34559615	QNORMTHDWXKJSY-UHFFFAOYSA-N	274.287	4.147	30	30	CIEC	
CC(C)(C)OC(=O)Nc1ccnc(Cl)c1N=[N+]=[N-]	307720279	OLTWIBFVZZHKPU-UHFFFAOYSA-N	269.692	4.024	30	30	CIEC	
O=C(C=Cc1ccccc1F)c1ccc(Cl)cc1	2265239509	UVDHXQBYZSKOPE-UHFFFAOYSA-N	260.695	4.375	30	30	CIEC	
N#Cc1c(Cl)cccc1Oc1ccc(-c2nnco2)cc1	110496	TWDDPZMYXHDCED-UHFFFAOYSA-N	297.701	4.054	30	30	CIEC	
CCCCCCCCC/C=C/C[C@H](CC(=O)O)C(=O)O	44280762	VAHSVKWHLFZJMH-PLSXKVAHSA-N	284.396	4.249	30	30	CIEC	
CCCCCCCCc1ccccc1OP(=O)(O)O	111868380	RJYDMIMSSMCNIG-UHFFFAOYSA-N	286.308	4.061	30	30	CIEC	
CCCOc1ccc(/C=N/c2ccc(C#N)cc2)cc1	2522867	ROGWUXDKBOSBQV-CPNJWEJPSA-N	264.328	4.098	30	30	CIEC	
COc1ccc(N=C(Nc2ccccc2F)SC)cc1	12339881	JWRFIUHFUFURAH-UHFFFAOYSA-N	290.363	4.297	30	30	CIEC	
C#C[C@H]1CCCC[C@@H]1/N=C/c1cc(Cl)cc(Cl)c1O	111345	ANXUIZRHXOAZJA-HMCHCSCRSA-N	296.197	4.310	30	30	CIEC	
CS/C(=N\c1cccc(C(F)(F)F)c1)N1CCCC1	4693378	SUIKVENJYZQXBP-ATVHPVEESA-N	288.338	4.152	30	30	CIEC	
CCCCCCCCSCC(=O)C(F)(F)F	34803731	WMQHRXUKAYSPPK-UHFFFAOYSA-N	256.333	4.212	30	30	CIEC	in-vivo
COc1ccc(/C=C2\CSc3ccccc3C2=O)cc1	84823	KIIGHAISXVPUES-JLHYYAGUSA-N	282.364	4.067	30	30	CIEC	
CCc1cccc(CC)c1S/C(=N/C#N)SC	4290420	VVDXKIDVEWRIHC-FYWRMAATSA-N	264.419	4.104	30	30	CIEC	
N#Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1	150501	KYXIYCVFAJYFRB-UHFFFAOYSA-N	291.137	4.117	30	30	CIEC	
CCCCCCCCCCCCCCNC(=N)N	95787174	HEPBMDUSWIMDBM-UHFFFAOYSA-N	255.450	4.171	30	30	CIEC	in-vitro
Cl/C(=N\Nc1ccccc1)c1ccc(Cl)cc1	5933800	ILBQKBQMVGVLIN-LGMDPLHJSA-N	265.143	4.353	30	30	CIEC	
Fc1ccc(/C=N\c2ccc(-n3cccc3)cc2)cc1	18176196	ZLEOAZRHKZJWFO-UYRXBGFRSA-N	264.303	4.367	30	30	CIEC	
[N-]=[N+]=Nc1cc(C(F)(F)F)ccc1Br	236143538	NYSLYUUFTCSHMJ-UHFFFAOYSA-N	266.020	4.410	30	30	CIEC	
CC(=NO)c1ccc(Oc2ccc(C(F)(F)F)cn2)cc1	254800982	PIHZZUFCHDOHIX-UHFFFAOYSA-N	296.248	4.091	30	30	CIEC