smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN1N=C2c3ccccc3CC[C@@H]2[C@H]1c1ccc(C#N)cc1	103266	CLQGFPUYYQAGDB-PKOBYXMFSA-N	287.366	3.511	30	30	CHEC	
C=CCn1c([C@@H](C)Oc2ccc(Cl)cc2)n[nH]c1=S	163566	XJJBRAXNGPCVIZ-SECBINFHSA-N	295.795	3.920	30	30	CHEC	
CS/C(=N\C#N)NCc1ccc(-c2cccs2)s1	4389911	SGBMIXAXWXXQFK-UHFFFAOYSA-N	293.442	3.766	30	30	CHEC	
N#Cc1cc(Cl)nc2ccc(Br)cc12	39140357	YLTPYCSOFRMOPU-UHFFFAOYSA-N	267.513	3.522	30	30	CHEC	
O=C1/C(=C/c2cccs2)COC/C1=C\c1cccs1	4697578	GEWCSDVIGVPBJG-MKICQXMISA-N	288.393	3.876	30	30	CHEC	
C#CC(C)(C)NC(=O)c1ccc(-c2ccccc2F)cc1	111288	KYEMOYLSRWFQBI-UHFFFAOYSA-N	281.330	3.634	30	30	CHEC	
ON=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1	1081328340	MAOLWMOVMYZMQJ-UHFFFAOYSA-N	255.195	3.774	30	30	CHEC	
CO/N=C(\Cc1ccc(Cl)cc1Cl)c1cccnc1	72103645	VXHPEKCIXLZKOY-NBVRZTHBSA-N	295.169	3.982	30	30	CHEC	
O[C@@H](/C=C/C=N/c1ccccc1)/C=N/c1ccccc1	100067491	CAIQDCOAVNKXGP-ZLSRJKSRSA-N	264.328	3.709	30	30	CHEC	
COc1nc2c(c(-c3ccco3)c1C#N)Cc1ccccc1-2	79740	LRSCVOMZLBOEMI-UHFFFAOYSA-N	288.306	3.793	30	30	CHEC	
CCCC[C@@](C#N)(Cn1ccnc1)c1ccccc1	1532196	OQOULEWDDRNBSG-MRXNPFEDSA-N	253.349	3.535	30	30	CHEC	biogenic,in-vitro
N#CCc1ccc(Oc2ccc(C(F)(F)F)cn2)cc1	121996	GRFUDFKHKUZNJN-UHFFFAOYSA-N	278.233	3.959	30	30	CHEC	
C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@]45CCCC[C@]35C)[C@H]1CC[C@@H]2O	2265351802	SMIRMJGTFFIZFU-QPNGYOOISA-N	290.447	3.911	30	30	CHEC	
CS/C(=N\C#N)Sc1ccc(Cl)cc1C	4290433	PZNVYVRRZWWIPA-JLHYYAGUSA-N	256.783	3.941	30	30	CHEC	
N#CCOc1cc(Sc2ccccc2)ccc1[N+](=O)[O-]	2162913	WCJUKLVFXSOLCZ-UHFFFAOYSA-N	286.312	3.648	30	30	CHEC	
O=CCCc1ccc(OCc2ccc(F)cc2)cc1	106490974	OLASPOSSIIQFEP-UHFFFAOYSA-N	258.292	3.536	30	30	CHEC	
C[C@@H]1CC(C)(C)C[C@]1(C#N)Nc1ccc(CC#N)cc1	94644	OQSYYHSHARAGET-CXAGYDPISA-N	267.376	3.883	30	30	CHEC	
CON=C1C[C@@H](C)Cc2c1cc(C)n2-c1ccc(F)cc1	1082839312	RMMOKZABXSNVBA-LLVKDONJSA-N	286.350	3.858	30	30	CHEC	
CON=C1C[C@H](C)Cc2nnc(-c3ccc(F)c(C)c3)cc21	1082839301	CUSRGEAFLNBMJW-SNVBAGLBSA-N	299.349	3.524	30	30	CHEC	
CCCCCCCCCCCCOC(=O)[C@H]1CCC(=O)N1	111398945	HJXPPCPJEYUQFQ-OAHLLOKOSA-N	297.439	3.729	30	30	CHEC	
Brc1ccccc1/C=N/Nc1ccccc1	21988183	AGUARNBWSQREFB-XNTDXEJSSA-N	275.149	3.895	30	30	CHEC	
CC[C@@H](C(=O)NO)C1=CC[C@H](C2CCCCC2)CC1	5420212	HVHBGMFRVUGOGY-DZGCQCFKSA-N	265.397	3.825	30	30	CHEC	
N#Cc1ccc2c(c1)C[C@H](c1ccc(Br)o1)O2	22003055	NHNBECXTHWDMQN-GFCCVEGCSA-N	290.116	3.590	30	30	CHEC	
C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H](O)CC[C@H]12	253497886	MUMGGOZAMZWBJJ-UDFCFZJOSA-N	288.431	3.879	30	30	CHEC	
CO/N=C1\C[C@@H](c2ccccc2)Oc2ccccc21	173728	MATFMUXRVJWSLS-WUVIJCSQSA-N	253.301	3.561	30	30	CHEC	
O[C@H](/C=C/C=N/c1ccccc1)/C=N/c1ccccc1	100067494	CAIQDCOAVNKXGP-OQTROKLGSA-N	264.328	3.709	30	30	CHEC	
C[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@](C)(F)C1(F)F	59245365	VLDUFRVSJHNFSP-ZXZARUISSA-N	292.116	3.998	30	30	CHEC	
CC(=O)C=Cc1ccc(C=Cc2onc(C)c2[N+](=O)[O-])cc1	2265276312	RGBOPNDNTJZVND-UHFFFAOYSA-N	298.298	3.664	30	30	CHEC	
Cc1c(-c2ccccc2)nnn1-c1cccc(Cl)c1C#N	140564	MTKQVWMPQBJDKY-UHFFFAOYSA-N	294.745	3.768	30	30	CHEC	
COc1ccc(/C=N/c2ccc(C)cc2)c(OC)c1OC	100396940	NJOBUERLWZRZHR-WOJGMQOQSA-N	285.343	3.771	30	30	CHEC	
C=C(C)C(=O)Nc1ccc(Nc2ccccc2)cc1	5137934	GFSJJVJWCAMZEV-UHFFFAOYSA-N	252.317	3.945	30	30	CHEC	
N#C[C@@H]1c2ccccc2C=CN1C(=O)c1c(F)cccc1F	5903741	DHUONXBRYQVQFB-OAHLLOKOSA-N	296.276	3.656	30	30	CHEC	
COc1cccc(OCc2ccc(Cl)cc2)c1C#N	172565	GOYLMWYDYSHDDL-UHFFFAOYSA-N	273.719	3.799	30	30	CHEC	
C=C1S/C(=N\c2ccccc2Cl)NC1(C)C	4693100	ZSGOSNMXAFPQOR-UHFFFAOYSA-N	252.770	3.956	30	30	CHEC	
C[C@@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@@](C)(F)C1(F)F	59245367	VLDUFRVSJHNFSP-IMJSIDKUSA-N	292.116	3.998	30	30	CHEC	
Cc1ccc2c(Cl)c(C#N)cnc2c1Br	98210236	QBMIQPSJPFIRET-UHFFFAOYSA-N	281.540	3.831	30	30	CHEC	
ON=Cc1ccc(Oc2cccc(C(F)(F)F)c2)nc1	254517489	AQRQZTWECSYTTL-UHFFFAOYSA-N	282.221	3.701	30	30	CHEC	
CCOc1ccc(C=NOC(=O)C=Cc2ccccc2)cc1	2265279623	JCUUFOJYTJIZBH-UHFFFAOYSA-N	295.338	3.676	30	30	CHEC	
C=C(Cc1ccc(O)cc1)C(=C)Cc1ccc(O)cc1	1641882	VVKZAZVVUAFFGF-UHFFFAOYSA-N	266.340	3.995	30	30	CHEC	biogenic,in-vitro
CCCC[C@](C#N)(Cn1ccnc1)c1ccccc1	1532195	OQOULEWDDRNBSG-INIZCTEOSA-N	253.349	3.535	30	30	CHEC	biogenic,in-vitro
CCCCCCCCCCCCCC(=O)NCCN	95750118	VDLFVBHCDXZRGN-UHFFFAOYSA-N	270.461	3.762	30	30	CHEC	
CCCCCCCC(=O)N1CCc2ccccc2C1	95762689	UGWLNAQBMGWTIZ-UHFFFAOYSA-N	259.393	3.932	30	30	CHEC	
C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1C=CCC2(C)C	102728378	KKSJUZYYCHNUSC-JTQLQIEISA-N	294.350	3.524	30	30	CHEC	biogenic
Cc1nc(Sc2ccccc2)c(C#N)c(C)c1[N+](=O)[O-]	75438	FTNUZNJVYJVRJI-UHFFFAOYSA-N	285.328	3.630	30	30	CHEC	
CC[C@]12CC[C@H]3[C@H]4CCC(=O)C=C4CC[C@H]3[C@H]1CC[C@@H]2O	96030614	FBYZQDCRLYHHHP-YCOHNSLCSA-N	288.431	3.879	30	30	CHEC	
COc1ccc(C(=O)C=Cc2ccc(C)cc2)cc1OC	2265239484	MBFUXAKECSBERE-UHFFFAOYSA-N	282.339	3.908	30	30	CHEC	
N#CCc1c(-c2ccc(Cl)cc2)nc2ccccn12	31319287	FSAJGWYHQNFYRC-UHFFFAOYSA-N	267.719	3.721	30	30	CHEC	
COC(=O)c1sccc1N/N=C/c1cccc(Cl)c1	4324067	JQWSNHBSSJXXKQ-OVCLIPMQSA-N	294.763	3.634	30	30	CHEC	
O=C(Nc1ccccc1)O/N=C1/CCCc2occc21	4366232	CDXOJRCKVUQOMC-LGMDPLHJSA-N	270.288	3.569	30	30	CHEC	
CCCCCCCCc1ccccc1S(=O)(=O)O	59512023	QWHHBVWZZLQUIH-UHFFFAOYSA-N	270.394	3.836	30	30	CHEC	
C=C(C)C(=O)Nc1cccnc1Oc1ccc(F)cc1	93415	VGXSDMQGVMARBV-UHFFFAOYSA-N	272.279	3.528	30	30	CHEC	
Cc1onc(-c2ccccc2)c1-c1csc(CC#N)n1	113950	ULSMJXVTOYPUOH-UHFFFAOYSA-N	281.340	3.840	30	30	CHEC	
C/C(=N\OC(=O)c1cc2ccccc2s1)c1cc[nH]c1	59593221	BYPKJFXCYAJWDU-LICLKQGHSA-N	284.340	3.810	30	30	CHEC	
COc1ccc(C(C)=NNc2ccccc2)cc1OC	916245858	GERUPIWLKRBVNV-UHFFFAOYSA-N	270.332	3.540	30	30	CHEC	
CC(C)=N/N=C1/N=C(c2ccc(Cl)cc2)CS1	76015	KKKQPCWHLTWPFF-VBKFSLOCSA-N	265.769	3.628	30	30	CHEC	
Fc1cccc(N/N=C/c2nc3ccccc3s2)c1	4390005	PUHTYLORYDJWGC-CXUHLZMHSA-N	271.320	3.881	30	30	CHEC	
C=CCN1CCc2ccccc2[C@H](c2ccccc2)C1	21983396	SOOKFCWCHCJXHV-IBGZPJMESA-N	263.384	3.863	30	30	CHEC	
CC(=O)C(=CNc1cccc([N+](=O)[O-])c1)c1ccccc1	2265271957	PEBIEQXFVVAELW-UHFFFAOYSA-N	282.299	3.637	30	30	CHEC	
C=C(C)C(=O)Nc1ccc(Oc2ccccc2F)nc1	93405	RNICKISDALXEQU-UHFFFAOYSA-N	272.279	3.528	30	30	CHEC	
CCCCCCCCCCCC1=NCCN1CCO	2040995	QNDGQRJVVZJMJO-UHFFFAOYSA-N	268.445	3.614	30	30	CHEC	
N#Cc1sccc1C[S@](=O)c1ccc(Cl)cc1	107582	KXWRNNJWBRENRY-QGZVFWFLSA-N	281.789	3.581	30	30	CHEC	
Cc1ccc(NC(=O)NCc2ccc(C#N)cc2)cc1Cl	158056	SGDKULNNFSCBLG-UHFFFAOYSA-N	299.761	3.842	30	30	CHEC	
ON=Cc1cccnc1Sc1ccc(Cl)cc1	254826746	YXHNXLMYDOJIGJ-UHFFFAOYSA-N	264.737	3.694	30	30	CHEC	
CON=C1C[C@@H](C)Cc2nnc(-c3ccc(F)c(C)c3)cc21	1082839300	CUSRGEAFLNBMJW-JTQLQIEISA-N	299.349	3.524	30	30	CHEC	
C=CCc1ccc(Cc2ccc([N+](=O)[O-])cc2)c(OC)c1	126028	DOGVVYRUVBIUQY-UHFFFAOYSA-N	283.327	3.923	30	30	CHEC	
CCCCCCCCCCCCC[C@H](O)S(=O)(=O)O	59681840	SBGWOQNQUNGBQG-CQSZACIVSA-N	294.457	3.894	30	30	CHEC	
C[C@]1(F)C(F)(F)C(F)(F)C(F)(F)[C@](C)(F)C1(F)F	59245366	VLDUFRVSJHNFSP-QWWZWVQMSA-N	292.116	3.998	30	30	CHEC	
CS/C(=N\C#N)Sc1ccc(Cl)c(C)c1	4290421	OKWOAHKHBJMTOP-JLHYYAGUSA-N	256.783	3.941	30	30	CHEC	
COc1ccc2c(c1)CCC/C2=N\Nc1nc(C)cs1	4323927	PJVWRJHZYKAFFD-SAPNQHFASA-N	287.388	3.613	30	30	CHEC	
N#CC[C@@H]1CCN1C(c1ccccc1)c1ccccc1	59441681	RJJKESKUBWKDAG-QGZVFWFLSA-N	262.356	3.764	30	30	CHEC	
CN(C)c1ccc(/N=C2\Sc3ccccc3C2=O)cc1	100375928	XMGJTUPJPBHYCF-MSUUIHNZSA-N	282.368	3.771	30	30	CHEC	
CC(=NO)c1cnc(-c2ccc(Cl)cc2)s1	256012529	YAEWZLMMWLHCTA-UHFFFAOYSA-N	252.726	3.662	30	30	CHEC	
CS/C(=N\C#N)Sc1ccc(C)c(Cl)c1	4290438	LWFPMTNZBQYNNC-JLHYYAGUSA-N	256.783	3.941	30	30	CHEC	
O/N=C/C1=C(Cl)c2cc(Cl)ccc2SC1	107612	WFISAXJLCBRBCG-YIXHJXPBSA-N	260.145	3.856	30	30	CHEC	
CCCCCCCCCCCC[C@H](O)CS(C)(=O)=O	111897034	COQFTFJCVHESIH-HNNXBMFYSA-N	292.485	3.703	30	30	CHEC	
CC(C)(C)N/N=C(/S)Nc1cccc(C(F)(F)F)c1	13659110	FJCYFMUEKMQFSY-UHFFFAOYSA-N	291.342	3.706	30	30	CHEC	
FC(F)=C(F)C(F)(F)C(F)(F)[C@]1(F)OC1(F)F	111394865	NYAGRQZHLFYEOA-YFKPBYRVSA-N	278.045	3.623	30	30	CHEC	
CN(C)C=CC(=O)c1ccc(Oc2ccccc2)cc1	2265269923	NTMJZPOGRHQRGY-UHFFFAOYSA-N	267.328	3.737	30	30	CHEC	
CNC(=O)O/N=C1\CC(C)(C)Cc2csc(SC)c21	126017	DTRJUVDNCSGGCU-OQLLNIDSSA-N	298.433	3.503	30	30	CHEC	
O=C(O)c1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	89629969	NIVQJMYIRBMXQV-UHFFFAOYSA-N	290.134	3.674	30	30	CHEC	
CCOC(=O)c1cc(C)nc(Sc2ccccc2)c1C#N	115029	AMLDTLOMGKPZBE-UHFFFAOYSA-N	298.367	3.590	30	30	CHEC	
COCCCN=C(Nc1c(C)cc(C)cc1C)SC	3126630	VDEXSPGEOIRENJ-UHFFFAOYSA-N	280.437	3.779	30	30	CHEC	
CCCCON=C1C(=O)N(c2ccccc2)c2ccccc21	254394369	PSZSVHMSWFYWPG-UHFFFAOYSA-N	294.354	3.886	30	30	CHEC	
C=CCOc1nn(Cc2ccccc2)c2ccccc12	143918428	QWJCYGTWNYUCFF-UHFFFAOYSA-N	264.328	3.649	30	30	CHEC	in-vitro
O=C(Nc1ccccc1)c1cncc(C#Cc2ccccc2)c1	170176	LOWDGMCPNMJPPA-UHFFFAOYSA-N	298.345	3.734	30	30	CHEC	
N#C/N=C(\Nc1ccc(Cl)cc1)Oc1ccccc1	18084371	QZRFYEVRIYMHPR-UHFFFAOYSA-N	271.707	3.668	30	30	CHEC	
Cc1ccc(C(C)(C)C)c(OC[C@@](C)(C#N)NC2CC2)c1	45207350	FVZBJSUKSHPOAN-GOSISDBHSA-N	286.419	3.706	30	30	CHEC	in-vitro
CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCC[C@@H]3C	38955936	RVDHNMHKKQZVSU-NSHDSACASA-N	268.356	3.931	30	30	CHEC	
N#Cc1ccc(Oc2ccc(F)cc2F)c([N+](=O)[O-])c1	118706	KLEHGBDHLZLJIP-UHFFFAOYSA-N	276.198	3.537	30	30	CHEC	
O=C(C=CNc1ccc(C(F)(F)F)cc1)C(F)(F)F	2265270055	GAADWVYOBUOUJB-UHFFFAOYSA-N	283.171	3.762	30	30	CHEC	
COc1ccc(/N=C2/SCC(C(C)(C)C)=NN2C)cc1	13468753	YIVNYBQBSHWHIC-JQIJEIRASA-N	291.420	3.763	30	30	CHEC	
C/N=C(/NC1CCCCC1)SCc1ccccc1	4382073	QETDXUXHVXRUTE-UHFFFAOYSA-N	262.422	3.828	30	30	CHEC	
FC(F)(F)C(F)(F)O[C@@](F)(Cl)C(F)(F)Cl	80352174	BIDNOABTEVPBDS-UWTATZPHSA-N	286.933	3.852	30	30	CHEC	
CN(C)/C=N/c1ccc(Cl)cc1C(=O)c1ccccc1	100256564	IMDBCUZFBKBACV-WOJGMQOQSA-N	286.762	3.792	30	30	CHEC	
Cc1cc(F)ccc1NC(=S)N/N=C/c1cccs1	99357	BAENSGCULAMYOX-OVCLIPMQSA-N	293.392	3.516	30	30	CHEC	
N#Cc1c(Cl)cccc1NC(=O)c1cccs1	139896	NIRDQFHGBQMANM-UHFFFAOYSA-N	262.721	3.525	30	30	CHEC	
N#Cc1ccc([C@@H]2Nc3cc(Cl)ccc3O2)cc1	90696	SURMLYJWLLIAHN-CQSZACIVSA-N	256.692	3.715	30	30	CHEC	
C=C[C@H]1CN2CC[C@@H]1C[C@@H]2c1cc2ccccc2[nH]1	22001118	OOWNZMAMEIOHSE-OGHNNQOOSA-N	252.361	3.737	30	30	CHEC	
C=C1SC(Nc2ccc(OC)cc2OC)=NC1(C)C	4693143	AXPNJGGZFSXWBK-UHFFFAOYSA-N	278.377	3.511	30	30	CHEC	
Cc1ccc(NC(=O)ON=C(Cl)C(C)C)cc1	254293557	WZRLBBCCFXBRDY-UHFFFAOYSA-N	254.717	3.752	30	30	CHEC	
C=CC[C@H]1CC(=O)C(/C(CC)=N/OC/C=C\Cl)=C(O)C1	77287113	ZUXQXCGGQACYLR-LOXLERGLSA-N	297.782	3.889	30	30	CHEC	in-vitro
C[C@@H](N[C@H](C#N)CCC(F)(F)F)c1ccccc1	95938303	HEXKSBHTYDTPFG-PWSUYJOCSA-N	256.271	3.572	30	30	CHEC	
CCCCCCCN1C(=O)CN(c2ccccc2)C1=S	100115957	KJGKVKNUHXSXOH-UHFFFAOYSA-N	290.432	3.591	30	30	CHEC	
COc1ccc(C=CC(=O)Cc2ccccc2)cc1	2265269927	QDOHRTRAUGTBCW-UHFFFAOYSA-N	252.313	3.520	30	30	CHEC	
Cc1cc(C(F)(F)F)c(C(=NO)c2ccccc2)[nH]1	254759219	OZQOQSOFHWRZRI-UHFFFAOYSA-N	268.238	3.569	30	30	CHEC	
CCCCCCCCCCCC(=O)N(C)CCN(C)C	111896579	ILIRVVGOYSSENU-UHFFFAOYSA-N	284.488	3.927	30	30	CHEC	
N#CCC(=O)Nc1cc(C(F)(F)F)ccc1C(F)(F)F	231434843	OHJZESBMLHHGOO-UHFFFAOYSA-N	296.170	3.576	30	30	CHEC	
CON=Cc1ccc(-c2cc(C(F)(F)F)ccn2)cc1	254771182	STXMSQNKRAANNI-UHFFFAOYSA-N	280.249	3.748	30	30	CHEC	
O=C(C=Cc1ccc(O)cc1)c1ccccc1Cl	2265239499	FDGQCKIOOCJPLO-UHFFFAOYSA-N	258.704	3.942	30	30	CHEC	
C=CC[C@@H]1CC(=O)C(/C(CC)=N/OC/C=C\Cl)=C(O)C1	101925401	ZUXQXCGGQACYLR-ODMQBFHOSA-N	297.782	3.889	30	30	CHEC	in-vitro
CCCCCCCCSc1nnc(N/C=N/O)s1	95703691	SATDVDOETPEHNO-UHFFFAOYSA-N	288.442	3.820	30	30	CHEC	
Cc1cccc(C)c1N=Cc1ccc([N+](=O)[O-])cc1	263606693	RDUVHEGEZYBPPZ-UHFFFAOYSA-N	254.289	3.962	30	30	CHEC	
N#CCc1ccc(NC2(C#N)C3CC4CC(C3)CC2C4)cc1	94636	CIJHOVVPMJDHNB-UHFFFAOYSA-N	291.398	3.883	30	30	CHEC	
CO/N=C(/Cc1ccc(Cl)cc1Cl)c1cccnc1	73413403	VXHPEKCIXLZKOY-JXAWBTAJSA-N	295.169	3.982	30	30	CHEC	
Cc1cc(/C=N\NC(N)=S)c2c(C)ccc(C(C)C)cc1-2	33365164	SKIKHOUWJGRMDD-OCKHKDLRSA-N	299.443	3.699	30	30	CHEC	
CCCCCCCCCCCC1=[N+](CCO)CCN1CC	60258116	HWQMZIRFGUXSEV-UHFFFAOYSA-N	297.507	3.646	30	30	CHEC	
CC(C)(C)ON=C(c1ccc(C2CC2)nc1)C1CC1	2265278917	XIMFDUBOBZOZJT-UHFFFAOYSA-N	258.365	3.888	30	30	CHEC	
C=C1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)C1=O	6067716	DQCXOXIHZXIICM-VXNCWWDNSA-N	282.383	3.984	30	30	CHEC	
C[S@](=N)(=O)c1ccc(Oc2cccc(F)c2C#N)cc1	100216393	DFZZDATYDOFVGL-FQEVSTJZSA-N	290.319	3.525	30	30	CHEC	
COc1nc2c(c(-c3ccc[nH]3)c1C#N)Cc1ccccc1-2	4307170	KGOKUWVBHGKKKX-UHFFFAOYSA-N	287.322	3.528	30	30	CHEC	
C=C1C[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@]2(C)[C@H]1O	5764456	DJEKMVJLSAUQAO-GFEQUFNTSA-N	284.399	3.775	30	30	CHEC	
CC[C@H]1CS/C(=N/c2ccc(C)c(Cl)c2)N1	71813	WUWAYPGYKSVNJG-VIFPVBQESA-N	254.786	3.751	30	30	CHEC	
CS/C(=N/C#N)Sc1cccc(C(F)(F)F)c1	4290417	CMTYEWAYTUFVDX-DHDCSXOGSA-N	276.308	3.998	30	30	CHEC	
N#Cc1cc(Br)cnc1OCC1CCCCC1	211559233	CPZVMAIPHJHDNZ-UHFFFAOYSA-N	295.180	3.675	30	30	CHEC	
O=C1/C(=C/C(F)(F)F)CCC/C1=C\C(F)(F)F	21998939	CZZNPQJCROKGCB-YDFGWWAZSA-N	258.161	3.717	30	30	CHEC	
O=C1/C(=C/c2ccccc2O)CCc2ccccc21	38869593	JOZMBCNKAFJLBH-SDNWHVSQSA-N	250.297	3.605	30	30	CHEC	
CC(=O)c1ccccc1N[C@H](C#N)c1ccccc1	102295	SKZAGHGTJDLZMI-MRXNPFEDSA-N	250.301	3.566	30	30	CHEC	
CON=C1C[C@H](C)Cc2c1cc(C)n2-c1ccc(F)cc1	1082839313	RMMOKZABXSNVBA-NSHDSACASA-N	286.350	3.858	30	30	CHEC	
Cc1ccc(Br)c2ncc(C#N)c(Cl)c12	134867742	IYAJEWVJBYMXQP-UHFFFAOYSA-N	281.540	3.831	30	30	CHEC	
CC(=NNc1cccc2cccnc12)c1ccc(N)cc1	254396915	HSYPSUYBPAOGKB-UHFFFAOYSA-N	276.343	3.653	30	30	CHEC	
Fc1ccccc1NN=Cc1cccn1-c1nccs1	254352217	SIVZEYKNDIWSNQ-UHFFFAOYSA-N	286.335	3.519	30	30	CHEC	
O=C1C=Cc2ccccc2C1=NNc1cccc(Cl)c1	252428540	KHLGXFNCQOCEDF-UHFFFAOYSA-N	282.730	3.752	30	30	CHEC	
CN(C)C=CC(=O)c1ccc(C2CCCCC2)cc1	2265270011	RNMRJYNSHZUWEE-UHFFFAOYSA-N	257.377	3.992	30	30	CHEC	
O=[N+]([O-])c1ccc(/C=N/c2cccc(Cl)c2)cc1	143291	ITRPQIGCYZACJJ-OQLLNIDSSA-N	260.680	3.999	30	30	CHEC	
CCCCCCCCCC/C=C/[C@@H]1CC(=O)NC1=O	111872070	YGFOTRAPPJDADS-GCZGRYASSA-N	265.397	3.736	30	30	CHEC	
N#CCCN(CCc1ccccc1)c1ccccc1	5421398	ACCLIXSHFMDCLV-UHFFFAOYSA-N	250.345	3.649	30	30	CHEC	
C=CCN1CCc2ccccc2[C@@H](c2ccccc2)C1	21983394	SOOKFCWCHCJXHV-LJQANCHMSA-N	263.384	3.863	30	30	CHEC	
CN1N=C(C(C)(C)C)CS/C1=N/c1ccccc1	13659139	JCVQBVMRFDMTPQ-FYWRMAATSA-N	261.394	3.755	30	30	CHEC	
CN(C)C=CC(=O)c1ccc2noc(-c3ccccc3)c2c1	2265271920	HSWYKBXCUZHENK-UHFFFAOYSA-N	292.338	3.753	30	30	CHEC	
CC1(C)OB(c2cccc(C(F)F)c2Cl)OC1(C)C	306801929	SFYVOXAFBXCILT-UHFFFAOYSA-N	288.530	3.577	30	30	CHEC	
CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/c1ccc2c(c1)OCO2	38633988	OMKMCEVABFYVSE-YULNZHSJSA-N	284.355	3.824	30	30	CHEC	
CCCCCCCCCCCCSC[C@H](O)CO	100069043	QIPYUDGFTOQZHX-OAHLLOKOSA-N	276.486	3.994	30	30	CHEC	
C#CCSc1nc(-c2cc(Cl)cc(Cl)c2)n[nH]1	3119810	LBFPIHTWLCPIBQ-UHFFFAOYSA-N	284.171	3.504	30	30	CHEC	
C=CCC1(CC(OCC)OCC)SCCCS1	15042799	BDVJNXRXFCUCRF-UHFFFAOYSA-N	276.467	3.918	30	30	CHEC	
C/C(=N\Nc1nc(C(C)(C)C)cs1)c1ccc(C)nc1	4300512	MWPGWGOJDAJTBT-WOJGMQOQSA-N	288.420	3.980	30	30	CHEC	
Oc1ccccc1N=Cc1c(Cl)nc2sccn12	254698010	HYCBTUAGYVZECV-UHFFFAOYSA-N	277.736	3.505	30	30	CHEC	
C=C[C@@](C)(O)CCC[C@H](C)C(=O)c1cc(C)co1	14828464	DWEPRCMDTVMHSV-SWLSCSKDSA-N	250.338	3.514	30	30	CHEC	
CC(C)(C)c1c(C#N)sc2sc(C#N)c(N)c12	125576	COJNPDDPNQGJEZ-UHFFFAOYSA-N	261.375	3.586	30	30	CHEC	
Cc1ccc(C(C)(C)C)c(OC[C@](C)(C#N)NC2CC2)c1	45207351	FVZBJSUKSHPOAN-SFHVURJKSA-N	286.419	3.706	30	30	CHEC	in-vitro
O=C(C=CNc1ccc(OC(F)(F)F)cc1)C(F)(F)F	2265270118	ZKCOFNGKINQHNL-UHFFFAOYSA-N	299.170	3.642	30	30	CHEC	
CCCCCCCCOC(=O)CCCCC(=O)O	100068621	IHLDEDLAZNFOJB-UHFFFAOYSA-N	258.358	3.535	30	30	CHEC	
C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@]45CCCC[C@]35C)[C@@H]1CC[C@@H]2O	2265351801	SMIRMJGTFFIZFU-ORTHXZIUSA-N	290.447	3.911	30	30	CHEC	
C[Si](C)(C)C#Cc1cccc(C#C[Si](C)(C)C)n1	196711350	BDEJHGOEZWCOMN-UHFFFAOYSA-N	271.512	3.539	30	30	CHEC	
CCCCCCCCCc1ccc(P(=O)(O)O)cc1	113222871	AQGICCXXCLUVIA-UHFFFAOYSA-N	284.336	3.783	30	30	CHEC	
Cc1cccc(C(=O)ON=C2CCCc3ccccc32)c1	254615226	BBZNBHCMNOAMGH-UHFFFAOYSA-N	279.339	3.892	30	30	CHEC	
Cc1cccc(NC(=O)O/N=C/c2ccc3c(c2)CCO3)c1	168440	CHDSVFCNCVEXIT-WOJGMQOQSA-N	296.326	3.513	30	30	CHEC	
C/C=C/C=N/OC(F)(F)c1ccc(F)c(F)c1F	2265383463	BTJZAVCZJKYVBD-BAXBRTQISA-N	265.181	3.732	30	30	CHEC	
Cc1c(C#N)c(Sc2ccccn2)nc2ccccc12	127906	HGMRSGMWPASZCH-UHFFFAOYSA-N	277.352	3.961	30	30	CHEC	
N#Cc1cc(Cl)c2cc(Br)ccc2n1	77255373	QRJYCKMJNBYSAC-UHFFFAOYSA-N	267.513	3.522	30	30	CHEC	
C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@]45CCCC[C@@]35C)[C@@H]1CC[C@@H]2O	2265351800	SMIRMJGTFFIZFU-ACRKZRDJSA-N	290.447	3.911	30	30	CHEC	
CS/C(=N\c1ccccc1F)N1CCCCC1	4693381	JVTIPLCCIIEZQE-SQFISAMPSA-N	252.358	3.662	30	30	CHEC	
C#C[C@]1(O)CC[C@H]2[C@@H]3C=Cc4cc(O)ccc4[C@H]3CC[C@@]21C	27639428	CLXHHBFTRYNQBO-SLHNCBLASA-N	294.394	3.693	30	30	CHEC	in-vitro
CC1=CC(=CC=C2C=C(C)C(=O)C(C)=C2)C=C(C)C1=O	113656612	CYYGEUNWFAWPBM-UHFFFAOYSA-N	266.340	3.790	30	30	CHEC	
CSc1c(C#N)c(-c2cc(C(C)(C)C)oc2C)nn1C	114435	QRZFQFKTOMFEJX-UHFFFAOYSA-N	289.404	3.880	30	30	CHEC	
CC(=NO)c1ccc(OCc2ccc(C)cc2)cc1	242688601	VUPMGBCXJDFDLS-UHFFFAOYSA-N	255.317	3.772	30	30	CHEC	
Clc1nc2sccn2c1C=Nc1ccccc1	254872949	CSBYORUDPIZQTG-UHFFFAOYSA-N	261.737	3.800	30	30	CHEC	
Oc1ccccc1/C=N/Nc1cccc(C(F)(F)F)c1	4323699	NIIXFWLTPFIGCL-GIJQJNRQSA-N	280.249	3.857	30	30	CHEC	
CN1N=C(C(C)(C)C)CS/C1=N/c1ccc(F)cc1	61966120	ALJKGVACVAAZMZ-DTQAZKPQSA-N	279.384	3.894	30	30	CHEC	
N#CCSC1=CC(=O)C[C@H](c2ccccc2)S1	3119134	HFXPZYLEEUQZSV-GFCCVEGCSA-N	261.371	3.532	30	30	CHEC	
Cc1nn(CCC#N)c(C)c1Cc1c(F)cccc1Cl	4323028	WXMSBBAYWHZDIO-UHFFFAOYSA-N	291.757	3.797	30	30	CHEC	
C(=N/CCCCCC/N=C/c1ccco1)\c1ccco1	2018047	LMXJMWBWWSFMLA-HBKJEHTGSA-N	272.348	3.971	30	30	CHEC	
O/N=C(\Nc1ccccc1Cl)c1c(F)cccc1F	13146763	VZCHIUNIBJEORU-UHFFFAOYSA-N	282.677	3.866	30	30	CHEC	
CCCCCCCC(=O)Oc1ccccc1[N+](=O)[O-]	100052751	JVGMTJWLAKQHRL-UHFFFAOYSA-N	265.309	3.861	30	30	CHEC	
FC(F)(F)c1cnc(/N=C/N2CCCCC2)c(Cl)c1	133246	YBYGRSLORAQXFV-QGMBQPNBSA-N	291.704	3.900	30	30	CHEC	
C=CCc1ccc(Oc2ccc([N+](=O)[O-])cn2)c(OC)c1	92472	NUGCHLUQUQERES-UHFFFAOYSA-N	286.287	3.519	30	30	CHEC	
CSc1nc(SC)c(C#N)c(-c2cccs2)n1	95060	FZDRVUDHUYROGB-UHFFFAOYSA-N	279.415	3.521	30	30	CHEC	
CCCC(O)(CCC)C(C)=NOCc1ccccc1	309615263	RAWMBDWHWUIOPU-UHFFFAOYSA-N	263.381	3.910	30	30	CHEC	
N#Cc1sc2sc(C#N)c(-c3ccco3)c2c1N	125569	WNYPDLONIZAAOA-UHFFFAOYSA-N	271.326	3.548	30	30	CHEC	
O=C1CCCC(OC(=O)c2ccc(Cl)cc2)=C1Cl	149085	GVDKBPSZQOVYOG-UHFFFAOYSA-N	285.126	3.700	30	30	CHEC	
N#Cc1c(-c2cccs2)cc(-c2cccs2)[nH]c1=O	13657816	PZUIIRHHOWQYKG-UHFFFAOYSA-N	284.365	3.704	30	30	CHEC	
CN(C)/C=N/C(=S)c1ccc(-c2cccs2)s1	4390341	JILYSHOTDSSYKS-MDWZMJQESA-N	280.443	3.742	30	30	CHEC	
CCCCCCCCCCCCSC[C@@H](O)CO	100069045	QIPYUDGFTOQZHX-HNNXBMFYSA-N	276.486	3.994	30	30	CHEC	
N#CCSC1=CC(=O)C[C@@H](c2ccccc2)S1	3119135	HFXPZYLEEUQZSV-LBPRGKRZSA-N	261.371	3.532	30	30	CHEC	
C=C[C@@H]1CN2CC[C@H]1C[C@H]2c1cc2ccccc2[nH]1	253608689	OOWNZMAMEIOHSE-IGCXYCKISA-N	252.361	3.737	30	30	CHEC	
O=[N+]([O-])c1ccc(/C=N/c2c(F)cccc2F)s1	1045763	RLISCAHBNRKLBX-MKMNVTDBSA-N	268.244	3.685	30	30	CHEC	
CC[C@H](C)ON=C1C(=O)N(c2ccccc2)c2ccccc21	254352751	XWWMPDGGYDPMQO-ZDUSSCGKSA-N	294.354	3.884	30	30	CHEC	
CC(C)(C)OC(=O)N1CCC[C@H](C#Cc2ccccc2)C1	888084777	QUMUIFCDQGTEQQ-MRXNPFEDSA-N	285.387	3.685	30	30	CHEC	
C=C1S/C(=N/c2cccc(Cl)c2)NC1(C)C	167425	OHPOLOWQRDIKJN-UHFFFAOYSA-N	252.770	3.956	30	30	CHEC	
O=C1C=Cc2ccccc2C1=NNc1ccccc1Cl	252428595	PRQXXWQHJWHDHV-UHFFFAOYSA-N	282.730	3.752	30	30	CHEC	
COc1ccc(/C(=N/O)c2ccc(OCC(C)C)cc2)cc1	13465879	DILOAHKPMNSJEM-HNENSFHCSA-N	299.370	3.957	30	30	CHEC	
CC1(C)CN/C(=N\c2ccc(F)c(Cl)c2)S1	135021	IAYUATXCCKOIKM-UHFFFAOYSA-N	258.749	3.582	30	30	CHEC	
COc1ccc([C@H]2C[C@H]2C(=NO)c2ccccc2)cc1	254743215	SVZRWBOWZMYECF-HZPDHXFCSA-N	267.328	3.677	30	30	CHEC	
O=C1C(=Cc2ccc(Cl)c(Cl)c2)N2CCC1CC2	2265212971	BBPIJAHKBWZYBU-UHFFFAOYSA-N	282.170	3.629	30	30	CHEC	
C/C(=C\COc1ccc2c(c1)OCO2)CC[C@H]1OC1(C)C	38654262	LTERBDAWQYNNFX-OQRGYWNNSA-N	290.359	3.698	30	30	CHEC	
CCSc1ncc(C=Nc2ccc(C)c(C)c2)n1C	254309098	VVPOFDWNDRBDIF-UHFFFAOYSA-N	273.405	3.900	30	30	CHEC	
C=CCOc1c(Br)cccc1Br	33608310	WPIGGJYGGJHEJB-UHFFFAOYSA-N	291.970	3.776	30	30	CHEC	
N#Cc1c(F)cccc1NC(=O)c1ccc(Cl)cc1	139259	LXZOBNMITFROBU-UHFFFAOYSA-N	274.682	3.603	30	30	CHEC	
CCCCCCCCCC[C@@H]1N[C@H](C(=O)O)CS1	43382128	LUMXFYRGPARGCA-QWHCGFSZSA-N	273.442	3.633	30	30	CHEC	
CC(=O)c1ccccc1N[C@@H](C#N)c1ccccc1	102292	SKZAGHGTJDLZMI-INIZCTEOSA-N	250.301	3.566	30	30	CHEC	
CN(C)/C(Cl)=N/c1ccc(Cl)c(Cl)c1	101180485	WKQYAIDXQNGNIQ-UKTHLTGXSA-N	251.544	3.781	30	30	CHEC	
C/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccccc1O	13464456	BFFPEGPNOAMBNK-LICLKQGHSA-N	289.718	3.627	30	30	CHEC	
C/C(=N/OC(=O)Nc1ccccc1Cl)C1CC1	87084	AAMHGAFZTGMUOV-NVNXTCNLSA-N	252.701	3.674	30	30	CHEC	
CCCCCCCCCCCC1=NCCN1CCN	1848471	UKRULNKPQHXSQF-UHFFFAOYSA-N	267.461	3.580	30	30	CHEC	
CCc1ccc(C(=O)C=C(SC)SC)cc1	106490162	CFGYNKFBAIHKFO-UHFFFAOYSA-N	252.404	3.999	30	30	CHEC	
N#CCSc1nccc(C=Cc2ccc(Cl)cc2)n1	2265278949	JCZWEYWCCNDIFH-UHFFFAOYSA-N	287.775	3.916	30	30	CHEC	
Cc1ccc(C(=O)Nc2ccc3[nH]cc(C#N)c3c2)cc1	114711	LTCKNRDJSHEYEY-UHFFFAOYSA-N	275.311	3.600	30	30	CHEC	
Cc1ccccc1CON=Cc1cccn1-c1nccs1	263628355	MUEQNAVKWQZQEI-UHFFFAOYSA-N	297.383	3.793	30	30	CHEC	
Clc1ccc(/C=N/Nc2ncnc3sccc23)cc1	4324102	ZEOKRGDNJLVBAA-REZTVBANSA-N	288.763	3.791	30	30	CHEC	
C=C[C@@H]1CN2CC[C@@H]1C[C@@H]2c1cc2ccccc2[nH]1	22001114	OOWNZMAMEIOHSE-PBFPGSCMSA-N	252.361	3.737	30	30	CHEC	
N#Cc1c(N2CCCC2)ccc(Br)c1Cl	139164	GWLVODXBMYUJLD-UHFFFAOYSA-N	285.572	3.574	30	30	CHEC	
Cc1ccc(-c2cc3c(nn2)-c2ccccc2C3=NO)cc1	254488777	IJIAYHWULYKOIQ-UHFFFAOYSA-N	287.322	3.659	30	30	CHEC	
C=CCON=C1c2ccccc2-c2c1c(C(C)(C)C)nn2C	1082839054	YOICVWJAANQINL-UHFFFAOYSA-N	295.386	3.653	30	30	CHEC	
C[C@@H](N)[C@@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	45328709	DUGNQLMMMIZIFR-SJKOYZFVSA-N	284.790	3.885	30	30	CHEC	
CN1N=C2c3ccccc3CC[C@H]2[C@@H]1c1ccc(C#N)cc1	4377811	CLQGFPUYYQAGDB-MJGOQNOKSA-N	287.366	3.511	30	30	CHEC	
Cc1ccc(C(=O)ON=C2CCCc3ccccc32)cc1	254847035	RYVQMPQKETVJOU-UHFFFAOYSA-N	279.339	3.892	30	30	CHEC	
O=C(ON=C1CCCc2c1[nH]c1ccccc21)c1ccco1	254813062	PWXIMPXOMKIZHQ-UHFFFAOYSA-N	294.310	3.658	30	30	CHEC	
C=C(C(=O)OC12CC3CC(CC(C3)C1)C2)C(F)(F)F	34269004	DYAJUPVTCAQGQU-UHFFFAOYSA-N	274.282	3.617	30	30	CHEC	
O=C1C(=Cc2ccc(Cl)cc2Cl)N2CCC1CC2	2265271913	FPHYQQZKQIBTNA-UHFFFAOYSA-N	282.170	3.629	30	30	CHEC	
Cc1cc(C)cc(NC(=O)Nc2ccc(C#N)cc2)c1	151598	AHYUDLFTLDWSTB-UHFFFAOYSA-N	265.316	3.819	30	30	CHEC	
CON=Cc1ccc(Sc2ccccc2)c([N+](=O)[O-])c1	254483917	VPPXQVPBNXEHNN-UHFFFAOYSA-N	288.328	3.726	30	30	CHEC	
O=C(/C=N/Nc1ccc(Cl)cc1)c1ccccc1	133507	WJGVUDNBBYSPTK-MHWRWJLKSA-N	258.708	3.621	30	30	CHEC	
CCCCCCCCCCCCc1c(N)nc(N)nc1N	111903199	PEPWLMWLJXTXFM-UHFFFAOYSA-N	293.459	3.687	30	30	CHEC	
Cc1oc(-c2ccccc2)cc1C(=O)/C=C/N(C)C	113388	GXCWTWOFKWLPRR-MDZDMXLPSA-N	255.317	3.513	30	30	CHEC	
CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)C(=O)CCC3(C)C	14614482	VPIMKJVQYOXHSS-UHFFFAOYSA-N	296.366	3.746	30	30	CHEC	biogenic
COc1ccc([C@@H]2C[C@@H]2C(=NO)c2ccccc2)cc1	254743214	SVZRWBOWZMYECF-HOTGVXAUSA-N	267.328	3.677	30	30	CHEC	
COc1ccc([C@H]2C[C@@H]2C(=NO)c2ccccc2)cc1	254743213	SVZRWBOWZMYECF-CVEARBPZSA-N	267.328	3.677	30	30	CHEC	
CN(C)C=CC(=O)C=Cc1ccc(Cl)cc1Cl	2265270082	NPWVLJBJSWANRE-UHFFFAOYSA-N	270.159	3.651	30	30	CHEC	
N#Cc1c(-c2ccco2)cc(-c2cccs2)nc1N	20432202	CPPSAVWBHKTFNF-UHFFFAOYSA-N	267.313	3.524	30	30	CHEC	
CC(C)(C)[S@](=O)/N=C/c1cc(Cl)cc(Cl)c1	242620224	PZEXDKSDXMGGPK-INIZCTEOSA-N	278.204	3.875	30	30	CHEC	
CC(=NNc1cccc2cccnc12)c1ccccc1O	254316457	CMMMSEIGVZJLMS-UHFFFAOYSA-N	277.327	3.777	30	30	CHEC	
C#CCSc1nc(-c2ccc(CCCCC)cc2)n[nH]1	2149214	UPTHFIBKSUFYKI-UHFFFAOYSA-N	285.416	3.930	30	30	CHEC	
CCOC(=O)/C(Cl)=N\Nc1cc(Cl)cc(Cl)c1	95696958	ZVPXWWKVQCJEGR-OQLLNIDSSA-N	295.553	3.521	30	30	CHEC	
C[C@@]1(c2cccc(Br)c2)C=CC(=O)CC1	950757413	AGADWTSJGWQZFO-CYBMUJFWSA-N	265.150	3.626	30	30	CHEC	
Cc1c(C)c(C)c(C(=O)/C(=N/N)c2ccccc2)c(C)c1C	137643	PKPLICUVJGFQLF-DYTRJAOYSA-N	294.398	3.774	30	30	CHEC	
CCCCCCCCCCCC(=O)NCCC(=O)OC	59713216	DIPNQRYMIPDROO-UHFFFAOYSA-N	285.428	3.587	30	30	CHEC	
C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1ccc[nH]1	66329115	SGQYTPSZIPVIOE-DJKKODMXSA-N	296.248	3.615	30	30	CHEC	
N#Cc1ccc([C@H]2Nc3cc(Cl)ccc3O2)cc1	90694	SURMLYJWLLIAHN-AWEZNQCLSA-N	256.692	3.715	30	30	CHEC	
CC1(C)OB([C@H]2C[C@@H]2c2ccc(CC#N)cc2)OC1(C)C	309795857	QBKMXSXMJHGJFQ-CABCVRRESA-N	283.180	3.702	30	30	CHEC	
C/C(=N\OC(=O)c1ccc(C)cc1)c1ccc(F)c(F)c1	92241	ZRAKLBKOTWFWNG-YBFXNURJSA-N	289.281	3.854	30	30	CHEC	
O=C(Nc1ccccc1)c1ccc(C#Cc2ccccc2)o1	170552	COUPYOGKKIZPGX-UHFFFAOYSA-N	287.318	3.932	30	30	CHEC	
Cc1cccc(-c2cc3c(nn2)-c2ccccc2C3=NO)c1	254764966	SJNKYWLPUYKYSH-UHFFFAOYSA-N	287.322	3.659	30	30	CHEC	
CS/C(=N/C#N)S/C=C/C(=O)c1ccc(Cl)cc1	16248582	VQOLKYYMLBSEJT-JMGLOCJTSA-N	296.804	3.970	30	30	CHEC	
CC(C)(C)c1ccc(COc2cccnc2N/C=N/O)cc1	2153667	IOKISDBZWCXFTM-UHFFFAOYSA-N	299.374	3.788	30	30	CHEC	
O=C(C=Cc1ccccc1)ON=Cc1ccc(Cl)cc1	2265279642	LHYGNEPQWCAIKH-UHFFFAOYSA-N	285.730	3.931	30	30	CHEC	
Cc1nc(N/N=C2\CCCc3ccccc32)sc1C	4323934	YFWWVVRAYMYPSO-SAPNQHFASA-N	271.389	3.912	30	30	CHEC	
C[C@H]1CC(C)(C)C[C@@]1(C#N)Nc1ccc(CC#N)cc1	94648	OQSYYHSHARAGET-GUYCJALGSA-N	267.376	3.883	30	30	CHEC	
O=[N+]([O-])c1cc(C=NO)ccc1Oc1ccc(Cl)cc1	254632173	YLNZFESKUMZQTK-UHFFFAOYSA-N	292.678	3.849	30	30	CHEC	
CC[C@H](C(=O)NO)C1=CC[C@H](C2CCCCC2)CC1	5420189	HVHBGMFRVUGOGY-ZFWWWQNUSA-N	265.397	3.825	30	30	CHEC	
C/C(=N\OC(=O)c1ccccc1F)c1ccc(F)c(F)c1	92237	WQWOYYXUSGENEQ-DJKKODMXSA-N	293.244	3.685	30	30	CHEC	
C=CCC[C@H](O)[C@@H](NC(=O)OC(C)(C)C)c1ccccc1	26522264	YNYLLPJHKQHRGL-GJZGRUSLSA-N	291.391	3.580	30	30	CHEC	
N#Cc1c(/N=C/c2ccccc2O)sc2c1CCC2	130792	VIQITHIKIUQQSE-RQZCQDPDSA-N	268.341	3.565	30	30	CHEC	
Oc1ccc(C=NOCc2ccc(C(F)(F)F)cc2)cc1	254478580	CRYDUZSLNLXVRH-UHFFFAOYSA-N	295.260	3.962	30	30	CHEC	
Oc1ccc(Cl)cc1/C=N/Cc1cccs1	99805	ABARQODSRNZHTL-VGOFMYFVSA-N	251.738	3.726	30	30	CHEC	
CCCCCCCCCC/C=C/[C@H]1CC(=O)NC1=O	111872075	YGFOTRAPPJDADS-GETOMWPZSA-N	265.397	3.736	30	30	CHEC	
C=C(C)Cc1c(C)nc(-c2ccc(Cl)cc2)[nH]c1=O	13468345	YJSWGIVHKCNBKC-UHFFFAOYSA-N	274.751	3.517	30	30	CHEC	
OCC(/C=C/c1ccccc1)=C/C#Cc1ccccc1	2265351474	BFKWQIAUOAZERC-XYRSRPKXSA-N	260.336	3.670	30	30	CHEC	
Cc1ccc(-c2nc(C)c(C(=O)C=CN(C)C)s2)cc1	2265271997	YNKSIKCLBRHNMU-UHFFFAOYSA-N	286.400	3.685	30	30	CHEC	
Clc1ccc(CO/N=C/c2cccs2)cc1	4322421	OKSGMZQWTNDHBM-RIYZIHGNSA-N	251.738	3.952	30	30	CHEC	
CCON=C1C[C@H](C)Cc2nnc(-c3ccc(C)cc3)cc21	1082839309	QRTPZXZLQCYUOQ-CYBMUJFWSA-N	295.386	3.775	30	30	CHEC	
CCOc1ccccc1NC(=O)Nc1ccc(CC#N)cc1	151581	PKVLZGUUODHSSR-UHFFFAOYSA-N	295.342	3.795	30	30	CHEC	
Cc1ccc(N(C)/N=C/c2ccc(Cl)cc2Cl)nn1	4300520	RTZHPMFQRIGOIK-LZYBPNLTSA-N	295.173	3.562	30	30	CHEC	
CO/N=C1\C[C@H](c2ccccc2)Oc2ccccc21	173731	MATFMUXRVJWSLS-WECAROLCSA-N	253.301	3.561	30	30	CHEC	
Cc1ccc(C=NCCN=Cc2ccc(C)cc2)cc1	2265246160	MPGHYNJQWJVCOT-UHFFFAOYSA-N	264.372	3.841	30	30	CHEC	
N#Cc1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1	119892	PDASDWZUHLJXLT-UHFFFAOYSA-N	274.663	3.912	30	30	CHEC	
C/C(=N\OC(=O)c1ccc(C(F)(F)F)cc1)c1cc[nH]c1	59593228	CCWZAFJQHQMMAW-DJKKODMXSA-N	296.248	3.615	30	30	CHEC	
N#CCc1ccc(NC(=O)Nc2ccccc2F)cc1	151576	IXXGGWIWOSCDHY-UHFFFAOYSA-N	269.279	3.536	30	30	CHEC	
CC(=O)C(Br)=Cc1ccc(Cl)cc1	2265224241	SNCSMCVPQYZGKV-UHFFFAOYSA-N	259.530	3.665	30	30	CHEC	
C=C(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F	34457450	LKXYIIGMHKAPPU-UHFFFAOYSA-N	288.309	3.863	30	30	CHEC	
CCCCCCCCN1CCc2cc(O)c(O)cc2C1	43544034	JZCWYPIFDZOIPZ-UHFFFAOYSA-N	277.408	3.816	30	30	CHEC	
Clc1cncc(Cl)c1N/N=C/[C@@H]1C[C@H]2C=C[C@H]1C2	100403254	XILPEJDYRWRWLF-BFQBVREHSA-N	282.174	3.998	30	30	CHEC	
Cc1csc2c(B3OC(C)(C)C(C)(C)O3)cccc12	685958328	IZNWVNMPKNMANX-UHFFFAOYSA-N	274.194	3.509	30	30	CHEC	
Cc1ccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)cc1	161571	ROKWUVQDWFGBBM-UHFFFAOYSA-N	298.725	3.903	30	30	CHEC	
[O-][N+](=Cc1ccccc1)Cc1ccc2ccccc2c1	2265279524	GFUUQRPEXPPPPX-UHFFFAOYSA-N	261.324	3.969	30	30	CHEC	
COc1ccc(/N=C/c2ccc(N(C)CCC#N)cc2)cc1	3119319	VBNLLNGUFLPMGR-XSFVSMFZSA-N	293.370	3.796	30	30	CHEC	
N#CCCN(Cc1cccs1)C(=O)Nc1ccccc1	4325219	YKDVLACDDYIDNB-UHFFFAOYSA-N	285.372	3.696	30	30	CHEC	
N#C/N=C(/Nc1cccc(Cl)c1)Oc1ccccc1	17857556	AXNZMLVEXHIEIX-UHFFFAOYSA-N	271.707	3.668	30	30	CHEC	
N#C[C@H]1c2ccccc2C=CN1C(=O)c1c(F)cccc1F	5903769	DHUONXBRYQVQFB-HNNXBMFYSA-N	296.276	3.656	30	30	CHEC	
CC(C)(C)C#CC(O)(C#CC(C)(C)C)C#CC(C)(C)C	4321932	LUAKXJPRIUIGSE-UHFFFAOYSA-N	272.432	3.866	30	30	CHEC	
C=CCN1C(=O)C(=Nc2ccc(C)cc2)c2ccccc21	254394761	PNYGHLVNIMXRTQ-UHFFFAOYSA-N	276.339	3.648	30	30	CHEC	
CC1(C)OB(/C=C\c2ccccc2Cl)OC1(C)C	242548674	LSWXAAQYYFRGPI-UHFFFAOYSA-N	264.561	3.985	30	30	CHEC	
C=CCn1c([C@H](C)Oc2ccc(Cl)cc2)n[nH]c1=S	163563	XJJBRAXNGPCVIZ-VIFPVBQESA-N	295.795	3.920	30	30	CHEC	
CC1=C(C(=O)c2ccc(C)cc2)C2(CCCCC2)OC1=O	33890469	XQBZIAXHWIZAIY-UHFFFAOYSA-N	284.355	3.754	30	30	CHEC	
CON=Cc1c(Sc2ccccc2)nc2sccn12	254618078	YZFJLSLQIVKBOO-UHFFFAOYSA-N	289.385	3.527	30	30	CHEC	
CCCCC#CCSCC(=O)Oc1ccccc1	263584346	QLRCPHFEKGLJEV-UHFFFAOYSA-N	262.374	3.519	30	30	CHEC	
C#C[C@@]1(O)CC[C@@H]2[C@@H]3CCc4cc(O)ccc4C3=CC[C@@]21C	575627088	DUZHXWCAIBMQPI-YSTOQKLRSA-N	294.394	3.522	30	30	CHEC	in-vitro
N#Cc1c(N)c(C#N)c2c(c1-c1ccco1)Cc1ccccc1-2	79790	BCPAKRSHUBORCY-UHFFFAOYSA-N	297.317	3.843	30	30	CHEC	
CN(C)C=CC(=O)c1cc2c(ccc3ccccc32)o1	2265271905	CZUAQGFARJIBET-UHFFFAOYSA-N	265.312	3.844	30	30	CHEC	
N#C/C(=N\Nc1ccc(Cl)cc1)C(=O)c1ccsc1	108551	SJYGUKHFZCOYMF-SFQUDFHCSA-N	289.747	3.576	30	30	CHEC	
N#C[C@@]1(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccccc1	6116473	AVYTZYMHDAMJRD-HZPDHXFCSA-N	264.284	3.544	30	30	CHEC	
COCCC/N=C(/Nc1cc(C)c(C)cc1C)SC	4347924	VCNHCBGLFPTETF-UHFFFAOYSA-N	280.437	3.779	30	30	CHEC	
Cc1ccc(OCCCCNCCS)c(C(C)(C)C)c1	204990729	DMVYKKJFNWTHHK-UHFFFAOYSA-N	295.492	3.971	30	30	CHEC	
CN1CCC(=NN(Cc2ccccc2)c2ccccc2)CC1	725268739	KQIXKPXHANILLG-UHFFFAOYSA-N	293.414	3.775	30	30	CHEC	
N#C[C@@H](Cc1cccc(Br)c1)c1cccnc1	15042659	SNQNKRKVGXMCDL-CYBMUJFWSA-N	287.160	3.694	30	30	CHEC	
CCCCCCCCCCCCCc1nc(N)nc(N)n1	111392914	IHZNXUFURDYYKI-UHFFFAOYSA-N	293.459	3.890	30	30	CHEC	
CS/C(=C\C(=O)c1cccs1)NCc1ccccc1	13466553	UQEBTTYOEXSBMI-GDNBJRDFSA-N	289.425	3.925	30	30	CHEC	
CSc1sc(C(=O)O)c(-c2cccs2)c1C#N	95128	KCKKPGUVJQQBNJ-UHFFFAOYSA-N	281.383	3.768	30	30	CHEC	
N#C[C@@H](c1c(Cl)cccc1Cl)N1CCSCC1	20421169	OUUJEUIBNSAYIK-NSHDSACASA-N	287.215	3.607	30	30	CHEC	
CNc1nc(-c2cccs2)cc(C(F)(F)F)c1C#N	20458569	FFJWSMNUSHDPEA-UHFFFAOYSA-N	283.278	3.742	30	30	CHEC	
COc1cccc2cc(C(=NO)c3ccccc3)oc12	254912766	YIGPDMKOLMZWNJ-UHFFFAOYSA-N	267.284	3.668	30	30	CHEC	
CCON=C(C)c1sc2nc3ccccc3n2c1C	254858627	SWVWTYUEWDFMJA-UHFFFAOYSA-N	273.361	3.618	30	30	CHEC	
O=C(Oc1ccccc1)c1cncc(C#Cc2ccccc2)c1	170190	DQGKFPWWYUHAIG-UHFFFAOYSA-N	299.329	3.701	30	30	CHEC	
C/C(=N\O)C(=O)c1ccc(-c2ccccc2F)cc1	13469131	FXIKETPEBNKDGH-LICLKQGHSA-N	257.264	3.526	30	30	CHEC	
C[C@@]12CCC[C@H]1[C@@H]1C=CC3=CC(=O)[C@@H](O)C[C@]3(C)[C@H]1CC2	96330829	OQZSVIYWRIPYKT-HQRJMKCBSA-N	286.415	3.655	30	30	CHEC	
C=C[C@H]1CN2CC[C@H]1C[C@H]2c1cc2ccccc2[nH]1	253608685	OOWNZMAMEIOHSE-DCGLDWPTSA-N	252.361	3.737	30	30	CHEC	
CC1(C)CC(=O)C=C(C=CNc2ccc([N+](=O)[O-])cc2)C1	2265270113	YLKKSOCYKNGOHD-UHFFFAOYSA-N	286.331	3.836	30	30	CHEC	
N#CC[C@H]1CCN1C(c1ccccc1)c1ccccc1	59441680	RJJKESKUBWKDAG-KRWDZBQOSA-N	262.356	3.764	30	30	CHEC	
N#Cc1nccnc1SCc1ccc(Cl)cc1Cl	170066	HHTDYIKEIIFWLB-UHFFFAOYSA-N	296.182	3.947	30	30	CHEC	
FC(F)=C(F)Oc1c(F)c(F)c(F)c(F)c1F	100398393	VXDMAOXNTAQJSJ-UHFFFAOYSA-N	264.071	3.796	30	30	CHEC	
N#C[C@]1(c2ccc([N+](=O)[O-])cc2)C[C@@H]1c1ccccc1	6116478	AVYTZYMHDAMJRD-CVEARBPZSA-N	264.284	3.544	30	30	CHEC	
CON=CCC(=O)c1ccc(Oc2ccccc2)cc1	254735061	PDYVIGWXPHTBON-UHFFFAOYSA-N	269.300	3.684	30	30	CHEC	
CN(Cc1ccccc1)C(=NO)c1cccc(Cl)c1	254346299	DEPBBQIBGDIDMB-UHFFFAOYSA-N	274.751	3.608	30	30	CHEC	
CC(=O)c1ccc(C#CCOC(=O)Nc2ccccc2)s1	3137745	WDZUJCZWQSXKQR-UHFFFAOYSA-N	299.351	3.551	30	30	CHEC	
FC(F)(F)c1cccc(/N=C/c2cccnc2)c1	137024	HZUUQMJEAWZJQF-GIJQJNRQSA-N	250.223	3.851	30	30	CHEC	
COc1ccccc1/N=C(/N)SCc1ccccc1	7666395	OTUQOIZOZZSWRA-UHFFFAOYSA-N	272.373	3.575	30	30	CHEC	
CN(C)[C@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1	28819410	RSNYUBDIPFPZKJ-AWEZNQCLSA-N	265.360	3.537	30	30	CHEC	
COC(=O)c1sc(SC)c(C#N)c1-c1cccs1	94875	IAWLAQZNAYFBAZ-UHFFFAOYSA-N	295.410	3.857	30	30	CHEC	
CC[C@H](C(=O)NO)C1=CC[C@@H](C2CCCCC2)CC1	5420194	HVHBGMFRVUGOGY-HIFRSBDPSA-N	265.397	3.825	30	30	CHEC	
C=CCN(Cc1ccccc1)c1cccc(NC(C)=O)c1	198618700	HBRPZHSIXQJDSK-UHFFFAOYSA-N	280.371	3.838	30	30	CHEC	
Clc1nc2sccn2c1C=NC1CCCCC1	2265276437	URRSHIFXRXHDHH-UHFFFAOYSA-N	267.785	3.801	30	30	CHEC	
N#Cc1sccc1C[S@@](=O)c1ccc(Cl)cc1	12368901	KXWRNNJWBRENRY-KRWDZBQOSA-N	281.789	3.581	30	30	CHEC	
C[C@]12CC[C@@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@H]1CCC2=O	254104115	YEWSFUFGMDJFFG-CFRSGVNKSA-N	284.399	3.863	30	30	CHEC	
CC(C)(C)c1ccc(O)c(/C(=N/O)c2ccccc2)c1	133192	AKLGESQYXMFHBK-FBMGVBCBSA-N	269.344	3.916	30	30	CHEC	
O=C1N(c2ccccc2)/C(=N/c2ccccc2)SC12CC2	13467717	OTNRIIZSOATAEN-VLGSPTGOSA-N	294.379	3.987	30	30	CHEC	
C[C@@]12CCC[C@H]1[C@@H]1C=CC3=CC(=O)[C@H](O)C[C@]3(C)[C@H]1CC2	118912945	OQZSVIYWRIPYKT-KCZNZURUSA-N	286.415	3.655	30	30	CHEC	
CN1N=C2c3ccccc3CC[C@@H]2[C@@H]1c1ccc(C#N)cc1	13468686	CLQGFPUYYQAGDB-HKUYNNGSSA-N	287.366	3.511	30	30	CHEC	
C=C[C@@H]1CN2CC[C@@H]1C[C@H]2c1cc2ccccc2[nH]1	299803417	OOWNZMAMEIOHSE-XNJGSVPQSA-N	252.361	3.737	30	30	CHEC	
CCOc1ccc(C=NOC(=O)c2ccc(C)cc2)cc1	254761771	HQODILPEVCHRRV-UHFFFAOYSA-N	283.327	3.585	30	30	CHEC	
CN(C)C=CC(=O)c1cnc(-c2cccc(Cl)c2)s1	2265279031	BBRPNJVXRXNSIN-UHFFFAOYSA-N	292.791	3.722	30	30	CHEC	
C=CCN(CC=C)c1c(C)cc(OC(=O)N(C)C)cc1C	38633092	PZDDJAFRAIKACQ-UHFFFAOYSA-N	288.391	3.542	30	30	CHEC	
CC(=NO)c1ccc(OCc2ccc(F)cc2)cc1	242464079	DVFHLLSPLNIERZ-UHFFFAOYSA-N	259.280	3.603	30	30	CHEC	
C=CCON=C(C)c1sc2nc3ccccc3n2c1C	263629962	YYVXWZUPVHQJBQ-UHFFFAOYSA-N	285.372	3.784	30	30	CHEC	
O=S(=O)(/N=C/C1CCCCC1)c1ccc(Cl)cc1	238855663	SLSJNGYLOMBFGX-UHFFFAOYSA-N	285.796	3.680	30	30	CHEC	
N#C[C@@H]1C=Cc2ccccc2N1C(=O)c1c(F)cccc1F	42784400	PODFWEHPONGBPM-LBPRGKRZSA-N	296.276	3.531	30	30	CHEC	
O=[N+]([O-])c1cc(C=NO)ccc1Oc1ccccc1Cl	263626267	YBOPKSXAQGYWPU-UHFFFAOYSA-N	292.678	3.849	30	30	CHEC	
C=C(C)C(=O)Nc1cccnc1Oc1ccc(F)cc1F	1024975	OMMFNRHRJQFGAQ-UHFFFAOYSA-N	290.269	3.667	30	30	CHEC	
SCc1cc(Br)cc(Br)c1	141493870	OQFNIFRCLFGULX-UHFFFAOYSA-N	282.000	3.641	30	30	CHEC	
CC(C)N(CCC#N)C(=S)Nc1ccc(Cl)cc1	4395034	LYTYUSNATPIJOB-UHFFFAOYSA-N	281.812	3.661	30	30	CHEC	
CCCCCCCCCCCCCC(=O)NC(=N)N	103600279	MQQHKNPPDJSRCT-UHFFFAOYSA-N	269.433	3.697	30	30	CHEC	
CCCCCCCCCCCC[C@@H](O)CS(C)(=O)=O	111897036	COQFTFJCVHESIH-OAHLLOKOSA-N	292.485	3.703	30	30	CHEC	
CC(/C=C/c1ccccc1)=N\OC(=O)c1cccs1	12340257	HHTOLIJZFPHVEB-HMSDUJDUSA-N	271.341	3.994	30	30	CHEC	
Cc1ccc(Sc2ccc(C=NO)cc2[N+](=O)[O-])cc1	254517110	GLQPVPOASIGPKW-UHFFFAOYSA-N	288.328	3.863	30	30	CHEC	
COc1ccc2cc(Br)cc(C#N)c2c1F	90562872	KEJRCBCNOOIDJK-UHFFFAOYSA-N	280.096	3.622	30	30	CHEC	
N#C[C@H]1C=Cc2ccccc2N1C(=O)c1c(F)cccc1F	42784399	PODFWEHPONGBPM-GFCCVEGCSA-N	296.276	3.531	30	30	CHEC	
COc1ccccc1[C@@H]1C[C@H]1B1OC(C)(C)C(C)(C)O1	306921337	QBMZKUDVGWBYES-QWHCGFSZSA-N	274.169	3.645	30	30	CHEC	
COc1ccc2c(c1)CC/C(=C\c1ccc(C)o1)C2=O	102816	SEBOABRDHUPRTF-JLHYYAGUSA-N	268.312	3.809	30	30	CHEC	
CC(C)(C)NC(=O)ON=C1CCCc2c1[nH]c1ccccc21	2265276393	ISEGDBADKDZURW-UHFFFAOYSA-N	299.374	3.733	30	30	CHEC	
N#Cc1ccc(Sc2cccs2)c([N+](=O)[O-])c1	96552	WSFUPQUSCQJJJY-UHFFFAOYSA-N	262.315	3.679	30	30	CHEC	
CCOc1ccc(/C=C/B2OC(C)(C)C(C)(C)O2)cc1	396701171	UDWNRGZTHJTLGX-VAWYXSNFSA-N	274.169	3.730	30	30	CHEC	
CC(C)(C)/N=C/c1cc(Cl)ncc1Br	219249146	LIFLPEXIAPKPAY-LHHJGKSTSA-N	275.577	3.715	30	30	CHEC	
CC(C)c1ccc(Nc2snc(O)c2C#N)cc1	76548	UOSOWCFVNSEHJO-UHFFFAOYSA-N	259.334	3.587	30	30	CHEC	
O=C(C=CNc1ccccc1OC(F)(F)F)C(F)(F)F	2265270089	QBSIIZGXKKBGRB-UHFFFAOYSA-N	299.170	3.642	30	30	CHEC	
CC(=O)C(=CNc1ccc(C(C)=O)cc1)c1ccccc1	2265271912	FLILAHTZTVPBGP-UHFFFAOYSA-N	279.339	3.931	30	30	CHEC	
CO[C@H](C(=NO)c1ccc(Cl)cc1)c1ccccc1	253681900	GWIGKMUIRGDAEF-HNNXBMFYSA-N	275.735	3.906	30	30	CHEC	
CC(=O)[C@H](C#N)c1nc(-c2ccc(Cl)c(C)c2)cs1	140886	YIKVGTYDWMYZDW-NSHDSACASA-N	290.775	3.968	30	30	CHEC	
COc1ccc2c(c1)CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N/N)CC[C@H]12	97975405	SOXXAISJFSZAOS-WPFVQDQMSA-N	298.430	3.866	30	30	CHEC	
Cc1snc(SC=CC(=O)c2ccccc2)c1C#N	2265279081	RREIZAQATPKATA-UHFFFAOYSA-N	286.381	3.812	30	30	CHEC	
CON=Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1	254911646	MVKGDHBJUOEZQS-UHFFFAOYSA-N	263.381	3.968	30	30	CHEC	
Cc1nn(CCC#N)c(C)c1Oc1ccc(Cl)cc1	3046152	WGYNLKCTTAZNMV-UHFFFAOYSA-N	275.739	3.859	30	30	CHEC	
CCCCCCCCCCCC1=[N+](CCN)CCN1CC	142171600	WQYAGWMDLMJHFB-UHFFFAOYSA-N	296.523	3.613	30	30	CHEC	
CCCCCCCCCCCC(=O)NCC(C)(C)O	59184836	DXRJDPYAUGGBPB-UHFFFAOYSA-N	271.445	3.794	30	30	CHEC	
CCOC(=O)N=C(c1ccccc1)c1ccccc1	39477174	DIKRHGCYJMJDSL-UHFFFAOYSA-N	253.301	3.681	30	30	CHEC	
CCCCCCC[C@H](CC(C)C)OP(=O)(O)O	111850130	YYTYVRWTOTZFLH-GFCCVEGCSA-N	266.318	3.871	30	30	CHEC	
CCCCCCCCC[C@H](C(C)=O)C(=O)OCC	100331223	PSZKHWIWRLMMKZ-CQSZACIVSA-N	256.386	3.895	30	30	CHEC	
N#Cc1c(Cl)nc(Cl)c(C#N)c1-c1ccccc1	2039957	OVZITGHGWBXFEA-UHFFFAOYSA-N	274.110	3.799	30	30	CHEC	in-vitro
C=CCCCCCCCCC(=O)NCCC[N+](C)(C)C	33754376	SEUOKNLZMRSBLL-UHFFFAOYSA-O	283.480	3.506	30	30	CHEC	in-man
N#C[C@H](C(=S)Nc1ccccc1)c1nc2ccccc2[nH]1	13658636	MADDIHBERRLZRF-LBPRGKRZSA-N	292.367	3.610	30	30	CHEC	
CON=Cc1c(-c2ccc(Cl)cc2)nc2sccn12	254873748	PSHBSNJDYMYAAD-UHFFFAOYSA-N	291.763	3.697	30	30	CHEC	
C[C@@H](N[C@@H](C#N)CCC(F)(F)F)c1ccccc1	95938304	HEXKSBHTYDTPFG-ZYHUDNBSSA-N	256.271	3.572	30	30	CHEC	
C/C(=N\OC(=O)c1ccc(F)cc1)c1ccc(F)c(F)c1	92234	BGNBKLYYHQTVOY-DJKKODMXSA-N	293.244	3.685	30	30	CHEC	
C=CCN1C[C@H](C)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21	33878037	VHNVZINWJUDCSU-SRCQZFHVSA-N	266.388	3.704	30	30	CHEC	
O=C(Cc1ccccc1)ON=C1CCCc2ccccc21	254845013	JAJWWJPSUJORDV-UHFFFAOYSA-N	279.339	3.513	30	30	CHEC	
CC(C)(C)c1csc(N/N=C/c2cccs2)n1	4300220	VGZRHDSAHNXYMZ-NTUHNPAUSA-N	265.407	3.948	30	30	CHEC	
N#C[C@]1(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1	6116288	AVYTZYMHDAMJRD-HOTGVXAUSA-N	264.284	3.544	30	30	CHEC	
O=[N+]([O-])c1cc(C=NO)ccc1SCc1ccccc1	254508107	CETBIGPNTSZNJQ-UHFFFAOYSA-N	288.328	3.695	30	30	CHEC	aggregator
O=C1/C(=C/c2ccc(O)cc2)CCc2ccccc21	16407086	SRJMKMQJTLCMRQ-SDNWHVSQSA-N	250.297	3.605	30	30	CHEC	
CCCCCCCC(=O)OCC[N+](CC)(CC)CC	111907105	NXCNAXZUSZKKLK-UHFFFAOYSA-N	272.453	3.767	30	30	CHEC	
CC(=O)C(=NNc1c(C)cc(C(C)(C)C)cc1C)C(C)=O	74740	AHQVFMJFBCPUSP-UHFFFAOYSA-N	288.391	3.547	30	30	CHEC	
O=C(/C=C(\O)c1ccc(F)cc1)c1ccc(F)cc1	196717581	WYHRBBCFYJXBRN-ZROIWOOFSA-N	260.239	3.747	30	30	CHEC	
O=C(ON=C1CCCCC1)c1ccc(Cl)cc1	137537	MTOKJJQNSPRCOU-UHFFFAOYSA-N	251.713	3.817	30	30	CHEC	
COc1ccc(C=CC(=O)c2c(C)nc3ccccn23)cc1	2265278767	BDUPTEXAYHRIKB-UHFFFAOYSA-N	292.338	3.547	30	30	CHEC	
O/N=C(\Nc1ccccc1)c1cccc(C(F)(F)F)c1	4695447	SFPWZRCGYUTPNJ-UHFFFAOYSA-N	280.249	3.953	30	30	CHEC	in-vitro
C(#Cc1ccc(-c2cc[nH]n2)s1)c1ccccc1	169854	QIUICZSMENMERZ-UHFFFAOYSA-N	250.326	3.538	30	30	CHEC	
CC(=O)n1ccc(-c2ccc(C#Cc3ccccc3)cc2)n1	170723	UUYZPGZKXRFIBI-UHFFFAOYSA-N	286.334	3.610	30	30	CHEC	
CC(C)=NOC(=O)Nc1ccc(C(F)(F)F)cc1	76155	JWPIVBACZLENLH-UHFFFAOYSA-N	260.215	3.650	30	30	CHEC	
CN(C)[C@@H]1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1	28819412	RSNYUBDIPFPZKJ-CQSZACIVSA-N	265.360	3.537	30	30	CHEC	
Cc1ccc(C=CC(=O)c2c(C)nc3ccccn23)cc1	2265278768	BEHGCPGBNAMRHN-UHFFFAOYSA-N	276.339	3.847	30	30	CHEC	
CCOC(=O)/C(Cl)=N\Nc1ccc(C(C)(C)C)cc1	95696952	IBJFFXBTMRQSCP-SFQUDFHCSA-N	282.771	3.511	30	30	CHEC	
CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)c1ccccc1C	33797814	CMOJHDQJJPIVEC-KNTRCKAVSA-N	297.354	3.619	30	30	CHEC	
CC(=O)c1ccc(N/C=C/C(=O)c2ccc(F)cc2)cc1	100246831	OKNOQXNRQGZWRO-ZHACJKMWSA-N	283.302	3.837	30	30	CHEC	
O=C1ON=C(CSc2ccccc2)/C1=C/c1ccccc1	172527	PJSQSFAIYIRCMG-PTNGSMBKSA-N	295.363	3.775	30	30	CHEC	
Clc1cncc(Cl)c1N/N=C/c1ccccc1	4382545	JWIPXTDDDCERBN-OMCISZLKSA-N	266.131	3.834	30	30	CHEC	
N#CC1(c2cccc(C(F)(F)F)c2)CCC(=O)CC1	91366138	HOGMWAHKHPERCK-UHFFFAOYSA-N	267.250	3.610	30	30	CHEC	
CCCCCCCCCC[C@@H](O)C(=O)OCCC	138923061	GAMWOVLALWYDRS-CQSZACIVSA-N	258.402	3.831	30	30	CHEC	
N#Cc1cc(Cl)ccc1/N=C/c1cccc([N+](=O)[O-])c1	97589	VPPHCTDCRDYTOI-RQZCQDPDSA-N	285.690	3.870	30	30	CHEC	
Cc1c(N=Cc2ccc(N(C)C)cc2)cccc1[N+](=O)[O-]	252462676	VHOFTJBRNQDBLP-UHFFFAOYSA-N	283.331	3.720	30	30	CHEC	
C=C[C@@H](NC(=O)N1CCCC1)c1ccc2ccccc2c1	2265352160	UCWBIPGLFCZUIV-QGZVFWFLSA-N	280.371	3.872	30	30	CHEC	
C(=N/Nc1ccccc1)\c1nc2ccccc2s1	4389998	HQPNSDYDYJDSHY-XNTDXEJSSA-N	253.330	3.742	30	30	CHEC	
Oc1ccc(Cl)cc1/C=N/c1ccc2cn[nH]c2c1	17948474	RDVAAGNYEDHVGL-FRKPEAEDSA-N	271.707	3.673	30	30	CHEC	
CCCCCCCOc1ccc(C(=O)OC)cc1	2545256	SWZHWQOWIGGWJR-UHFFFAOYSA-N	250.338	3.822	30	30	CHEC	
C=C(C)C(=O)Nc1ccc(Oc2ccc(F)cc2)nc1	93410	SLCUQOIBWVWPTN-UHFFFAOYSA-N	272.279	3.528	30	30	CHEC	
CN(C)C=Nc1nc(-c2sccc2Cl)cs1	255981264	JMJNSMZRSSFHGI-UHFFFAOYSA-N	271.798	3.746	30	30	CHEC	
CCCCCCC[C@@H](CC(C)C)OP(=O)(O)O	111850127	YYTYVRWTOTZFLH-LBPRGKRZSA-N	266.318	3.871	30	30	CHEC	
COc1ccc(C=Cc2ccnc(SCCC#N)n2)cc1	2265270039	CATLPLFHSSUABS-UHFFFAOYSA-N	297.383	3.661	30	30	CHEC	
COc1ccc(/C(C)=N/O)cc1CSc1ccccn1	137662	RCBSBRSAGNDOOR-GZTJUZNOSA-N	288.372	3.581	30	30	CHEC	
C[C@H]1CC(C)(C)C[C@]1(C#N)Nc1ccc(CC#N)cc1	94642	OQSYYHSHARAGET-SUMWQHHRSA-N	267.376	3.883	30	30	CHEC	
CCSc1ncc(C=Nc2ccc(F)cc2F)n1C	254578604	VEDNPFXRRAVGKC-UHFFFAOYSA-N	281.331	3.561	30	30	CHEC	
FC(F)=C(F)C(F)(C(F)(F)F)C(F)(F)F	100110870	CPAQQPJFMVGXBQ-UHFFFAOYSA-N	250.035	3.897	30	30	CHEC	
Cc1ccccc1OC1=C(Cl)C(=O)c2ccccc2C1=O	162530	HBBODWBSVPENGZ-UHFFFAOYSA-N	298.725	3.903	30	30	CHEC	
COC(=O)c1ccccc1/N=C/CCc1ccccc1	33608374	ICANWIXAAGSKBR-QGOAFFKASA-N	267.328	3.808	30	30	CHEC	
Clc1cncc(Cl)c1N/N=C/[C@H]1C[C@H]2C=C[C@H]1C2	100403255	XILPEJDYRWRWLF-NTUUQDMQSA-N	282.174	3.998	30	30	CHEC	
Cc1ccc(Sc2ccc(C#N)cc2[N+](=O)[O-])cc1	140327	ZFIQZPNJUDGYQK-UHFFFAOYSA-N	270.313	3.926	30	30	CHEC	
N#Cc1ccc2c(c1)C[C@@H](c1ccc(Br)o1)O2	22003050	NHNBECXTHWDMQN-LBPRGKRZSA-N	290.116	3.590	30	30	CHEC	
N#Cc1cccc(-c2cc3ccc(C(F)(F)F)cn3n2)c1	136768251	MCQJTRYFUGAPBG-UHFFFAOYSA-N	287.244	3.892	30	30	CHEC	
N#C[C@H](Cc1cccc(Br)c1)c1cccnc1	15042655	SNQNKRKVGXMCDL-ZDUSSCGKSA-N	287.160	3.694	30	30	CHEC	
CC[C@@H](C)ON=C1C(=O)N(c2ccccc2)c2ccccc21	254352749	XWWMPDGGYDPMQO-CYBMUJFWSA-N	294.354	3.884	30	30	CHEC	
C[C@]12CC[C@@H]3[C@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O	2265351831	UMDCOKNNLDEKJB-LHIBYTEYSA-N	286.415	3.655	30	30	CHEC	
COc1cc(/C=C2\CCc3ccccc3C2=O)cc(OC)c1	102632	IVNGYELMFVKLIV-OQLLNIDSSA-N	294.350	3.916	30	30	CHEC	
CCN1c2cc(N=[N+]=[N-])ccc2N(C)C(=O)c2cccnc21	13822863	APHMGGWRVNQQAC-UHFFFAOYSA-N	294.318	3.771	30	30	CHEC	
Cc1ccc(Sc2nc(C)c([N+](=O)[O-])c(C)c2C#N)cc1	75456	PSBJAWHNHWIELO-UHFFFAOYSA-N	299.355	3.938	30	30	CHEC	
C=CCNCCC(OC)(c1ccccc1)c1ccccc1	4214760	QFSWEWNANAHUNE-UHFFFAOYSA-N	281.399	3.742	30	30	CHEC	in-man
C#COc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12	48047547	PSKUTNZPNVLYAY-SLHNCBLASA-N	296.410	3.873	30	30	CHEC	
CCCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1	100113512	HJXPPCPJEYUQFQ-HNNXBMFYSA-N	297.439	3.729	30	30	CHEC	
CC[Si](C#CC1(Br)CC1)(CC)CC	725273813	JAWCLIOTPJHZDY-UHFFFAOYSA-N	259.263	3.965	30	30	CHEC	
Cc1ccc(-c2cc(-c3cccs3)c(C#N)c(=O)[nH]2)cc1	131419	YRMBCFFYIXHJIH-UHFFFAOYSA-N	292.363	3.951	30	30	CHEC	
COc1ccc(C(=O)/C=C/Nc2cccc(C(C)=O)c2)cc1	16322007	QAGABUCMVOMFSC-ZHACJKMWSA-N	295.338	3.706	30	30	CHEC	
CC(C)C1=Cc2ccc3c(c2C(=O)C1=O)CCC[C@H]3C	38955935	RVDHNMHKKQZVSU-LLVKDONJSA-N	268.356	3.931	30	30	CHEC	
Fc1ccc(N=Cc2ccc(-n3ccnc3)cc2)cc1	254592347	GCBATEXUNWXEOY-UHFFFAOYSA-N	265.291	3.762	30	30	CHEC	
COc1ccc(Oc2ccc(C(=O)/C=C/N(C)C)cc2)cc1	142995	DUYHLPSUXKZDDL-OUKQBFOZSA-N	297.354	3.746	30	30	CHEC	
CON=CCC(=O)c1ccc(-c2ccccc2)cc1	254556389	DJOXEDHUJJDYFH-UHFFFAOYSA-N	253.301	3.559	30	30	CHEC	
CN1N=C2c3ccccc3CC[C@H]2[C@H]1c1ccc(C#N)cc1	4377810	CLQGFPUYYQAGDB-IEBWSBKVSA-N	287.366	3.511	30	30	CHEC	
C[C@]1(c2cccc(Br)c2)C=CC(=O)CC1	950757414	AGADWTSJGWQZFO-ZDUSSCGKSA-N	265.150	3.626	30	30	CHEC	
CSc1sc(-c2cc[nH]n2)c(-c2ccco2)c1C#N	149648	AWQPAIKDTHDIOF-UHFFFAOYSA-N	287.369	3.992	30	30	CHEC	
N#CCCCN(Cc1ccccc1)Cc1ccccc1	4321903	GMIMMCMTZZFBIF-UHFFFAOYSA-N	264.372	3.993	30	30	CHEC	
O/N=C(\Nc1cccc(C(F)(F)F)c1)c1ccccc1	4335881	JONBOSZQNIIVDU-UHFFFAOYSA-N	280.249	3.953	30	30	CHEC	
COc1ccccc1[C@H]1C[C@H]1B1OC(C)(C)C(C)(C)O1	306921335	QBMZKUDVGWBYES-CHWSQXEVSA-N	274.169	3.645	30	30	CHEC	
O/N=C/c1ccc(-c2ccccc2OC(F)(F)F)o1	15924184	HVZHTVWSSHHIAX-FRKPEAEDSA-N	271.194	3.653	30	30	CHEC	
C[C@]12CC[C@@H]3[C@H](C[C@@H]4O[C@]45CCCC[C@@]35C)[C@H]1CC[C@@H]2O	2265351803	SMIRMJGTFFIZFU-VUTFFHJCSA-N	290.447	3.911	30	30	CHEC	
N#Cc1ccc(/C=C2/Sc3ccccc3C2=O)cc1	4696765	ORQXYWNHSALYQM-OQLLNIDSSA-N	263.321	3.888	30	30	CHEC	
CSc1nc(/C=N/c2ccc(C)cc2)ccc1C#N	123606	GUGQCKCUCABCLD-LICLKQGHSA-N	267.357	3.734	30	30	CHEC	
C=C[C@H]1CN2CC[C@H]1C[C@@H]2c1cc2ccccc2[nH]1	253608687	OOWNZMAMEIOHSE-GDZNZVCISA-N	252.361	3.737	30	30	CHEC	
CCCCCCCC[C@@H]1C=C(Br)C(=O)O1	111891680	ZGQBZXNKGVFUJD-SNVBAGLBSA-N	275.186	3.941	30	30	CHEC	
CC(C)=C[C@@H]1[C@@H](C(=O)OCc2ccc(C#N)cc2)C1(C)C	5159053	MQRCYPSLRFLLOE-CVEARBPZSA-N	283.371	3.840	30	30	CHEC	
CN1C[C@H](CC#N)C[C@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21	142062863	JKAHWGPTNVUTNB-IFUGULHKSA-N	299.805	3.695	30	30	CHEC	in-vitro
O=[N+]([O-])c1cc(C=NO)ccc1Sc1ccccc1	254857903	HBLYEIXJMLYLPA-UHFFFAOYSA-N	274.301	3.554	30	30	CHEC	
C[C@]12C=CC(=O)C=C1C=C[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1CC[C@]2(C)O	6067947	KHBNWZGCDWWANS-HLXURNFRSA-N	298.426	3.821	30	30	CHEC	
CC(C)(C)[S@@](=O)/N=C/c1cccc(C(F)(F)F)c1	242687469	UHAPINQRXQBAMZ-GOSISDBHSA-N	277.311	3.587	30	30	CHEC	
C#CCC1(OC(=O)Oc2ccccc2)CCCCC1	5826862	BNKFCCNRTVWDBP-UHFFFAOYSA-N	258.317	3.928	30	30	CHEC	
C[C@@H]1CC(C)(C)C[C@@]1(C#N)Nc1ccc(CC#N)cc1	94652	OQSYYHSHARAGET-DYVFJYSZSA-N	267.376	3.883	30	30	CHEC	
CC/C(=N\Cc1ccc(C#N)cc1)c1ccccc1O	98108	FQVOMYFHCLLINJ-KNTRCKAVSA-N	264.328	3.663	30	30	CHEC	
N#Cc1ccccc1Cn1ccc(=NCc2ccccc2)cc1	281302	QKEPIVKGBCEVKX-UHFFFAOYSA-N	299.377	3.509	30	30	CHEC	
O=C1ON=C(c2ccccc2)C1=CNc1ccc(Cl)cc1	2265276452	YTHOKWNSDCDTRB-UHFFFAOYSA-N	298.729	3.597	30	30	CHEC	
FC(F)=C(F)C(F)(F)C(F)(F)[C@@]1(F)OC1(F)F	111394864	NYAGRQZHLFYEOA-RXMQYKEDSA-N	278.045	3.623	30	30	CHEC	
C[C@]12CC[C@@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	61946664	YEWSFUFGMDJFFG-KWWJQKEASA-N	284.399	3.863	30	30	CHEC	
N#CCC1CN(C(c2ccccc2)c2ccccc2)C1	146795431	LJQRIZHZZWBLOK-UHFFFAOYSA-N	262.356	3.621	30	30	CHEC	
N#CCC(=O)c1ccc(Br)c2ccccc12	36469039	KNKXWAFGUFYKOB-UHFFFAOYSA-N	274.117	3.699	30	30	CHEC	
CC(C)(C)C1=CC(=O)C2=CC(C(C)(C)C)=CC(=O)C2=C1	105341185	LKPNJVWRIMTOBH-UHFFFAOYSA-N	270.372	3.950	30	30	CHEC	
CC(=O)C=Cc1ccc(OCCCN2CCCCC2)cc1	2265279548	OHMFJLJABNMKQH-UHFFFAOYSA-N	287.403	3.544	30	30	CHEC	
C[C@H](N)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	45328713	DUGNQLMMMIZIFR-SJCJKPOMSA-N	284.790	3.885	30	30	CHEC	
N#C[C@H](c1c(Cl)cccc1Cl)N1CCSCC1	20421168	OUUJEUIBNSAYIK-LLVKDONJSA-N	287.215	3.607	30	30	CHEC	
N#Cc1c(-c2cccs2)cc(-c2ccccc2)[nH]c1=O	157406	BXXROIDYNDJFMR-UHFFFAOYSA-N	278.336	3.642	30	30	CHEC	
Cc1ccc(NC(=O)O/N=C/c2ccc3c(c2)CCO3)cc1	168430	AOXATWFIWRSEFU-WOJGMQOQSA-N	296.326	3.513	30	30	CHEC	
CCON=C1C[C@@H](C)Cc2nnc(-c3ccc(C)cc3)cc21	1082839310	QRTPZXZLQCYUOQ-ZDUSSCGKSA-N	295.386	3.775	30	30	CHEC	
CN(C)C=CC(=O)c1cnc(-c2ccccc2Cl)s1	2265278936	CHSAIHKZSQTNMB-UHFFFAOYSA-N	292.791	3.722	30	30	CHEC	
CCCCCCCN(CCCN(C)C)c1ccccn1	3614965	BBEIBFUINWSRLG-UHFFFAOYSA-N	277.456	3.810	30	30	CHEC	
O=C1C(c2ccccc2)=C(c2ccccc2)[n+]2ccccc21	2510093	XKASVGSERSOBGR-UHFFFAOYSA-N	284.338	3.587	30	30	CHEC	
CCCCCCCCCCCC1=NCCN1CC(=O)O	111904484	DKQWDROHAVEVOF-UHFFFAOYSA-N	282.428	3.706	30	30	CHEC	
C=C(C)C(=O)Nc1cccnc1Oc1ccccc1F	93402	BEXNUOKEBMTEII-UHFFFAOYSA-N	272.279	3.528	30	30	CHEC	
COc1ccc2nc(Cl)c(C#N)cc2c1Br	32099497	BEBXRVDHZDWBDL-UHFFFAOYSA-N	297.539	3.531	30	30	CHEC	
Fc1ccc(C/N=C(/S)NCc2ccc(F)cc2)cc1	13659134	SWGWXOVOACUCHI-UHFFFAOYSA-N	292.354	3.540	30	30	CHEC	
C=C[C@H](NC(=O)N1CCCC1)c1ccc2ccccc2c1	2265352159	UCWBIPGLFCZUIV-KRWDZBQOSA-N	280.371	3.872	30	30	CHEC	
C=C(CC)C(=O)c1cc2cc(C(=O)O)oc2cc1C	1491	DLTWLXUYSLIIQN-UHFFFAOYSA-N	258.273	3.588	30	30	CHEC	in-man
COc1ccc2cc(C#N)c(Cl)nc2c1Br	32099651	PPTAKNSRMBAQFW-UHFFFAOYSA-N	297.539	3.531	30	30	CHEC	
CSc1ccc(C(F)(F)F)cc1C(=O)/C=C/N(C)C	143145	WFUHKIAIXQXUDE-VOTSOKGWSA-N	289.322	3.685	30	30	CHEC	
CC[C@@H]1CS/C(=N/c2ccc(C)c(Cl)c2)N1	71818	WUWAYPGYKSVNJG-SECBINFHSA-N	254.786	3.751	30	30	CHEC	
Clc1ccc(CO/N=C/c2ccc3c(c2)CCO3)cc1	2158216	ANYJANXNXDCXNH-VCHYOVAHSA-N	287.746	3.826	30	30	CHEC	
CC[C@@H](C(=O)NO)C1=CC[C@@H](C2CCCCC2)CC1	5420217	HVHBGMFRVUGOGY-UKRRQHHQSA-N	265.397	3.825	30	30	CHEC	
CSc1c2c(c(C#N)c3nc4ccccc4n13)CCCC2	156825	IYDSSDZGCVLPOG-UHFFFAOYSA-N	293.395	3.960	30	30	CHEC	
Fc1cccc(NC(=S)NN=C2CCCCCC2)c1	167798	FKPYHMAQNGRMST-UHFFFAOYSA-N	279.384	3.822	30	30	CHEC	
CS/C(=N\C#N)SCOc1ccc(Cl)cc1	4716381	CIMMIBOAYHKDRS-JLHYYAGUSA-N	272.782	3.610	30	30	CHEC	
CO[C@@H](C(=NO)c1ccc(Cl)cc1)c1ccccc1	253681908	GWIGKMUIRGDAEF-OAHLLOKOSA-N	275.735	3.906	30	30	CHEC	
FC(F)(F)C(F)(F)O[C@](F)(Cl)C(F)(F)Cl	80352175	BIDNOABTEVPBDS-REOHCLBHSA-N	286.933	3.852	30	30	CHEC	
N#Cc1cccc(-c2ccc3c(Cl)c[nH]c(=O)c3c2)c1	35570205	YFNDJSDKMVYZBW-UHFFFAOYSA-N	280.714	3.720	30	30	CHEC	
CCOC(=O)N1c2ccc(C(C)C)cc2C=C[C@H]1C#N	103296	JHUWNPRMFJDWLF-AWEZNQCLSA-N	270.332	3.692	30	30	CHEC	
CCCN1CC=C(c2c[nH]c3ccc(C#N)cc23)CC1	13731915	CTKTVVCXBMBCIY-UHFFFAOYSA-N	265.360	3.539	30	30	CHEC	
C/C(=N\CCc1c[nH]c2ccccc12)c1ccccc1O	99882	ZWJMBJLWLVQRKH-CPNJWEJPSA-N	278.355	3.925	30	30	CHEC	
CN(C)c1ccc(/N=C/c2ccc([N+](C)(C)C)cc2)cc1	111903493	CIETYSKLHNLYAN-XMHGGMMESA-N	282.411	3.700	30	30	CHEC	
COC(=O)c1ccccc1/N=C/C=C/c1ccccc1	3604044	OOJFPYZBLJTFST-CVUDBVLYSA-N	265.312	3.889	30	30	CHEC	
CC(C)c1ccc(NC(=S)N/N=C/c2cccnc2)cc1	6405861	GEVRTVJUOPFFBN-WOJGMQOQSA-N	298.415	3.526	30	30	CHEC	
C[C@@H](N)[C@H](Cc1ccc(Cl)cc1)c1cccc(C#N)c1	45328716	DUGNQLMMMIZIFR-PXAZEXFGSA-N	284.790	3.885	30	30	CHEC	
O/N=C/c1cc(C23C[C@H]4C[C@@H](C2)C[C@@H](C3)C4)ccc1O	2265384863	JERQXFQEBFUXBV-SLVMCITGSA-N	271.360	3.668	30	30	CHEC	
O/N=C/Nc1cc(Cl)c(-n2cccc2)cc1Cl	2163216	LPZAXHCPQIASRA-UHFFFAOYSA-N	270.119	3.614	30	30	CHEC	
Cc1cccc(OC2=C(Cl)C(=O)c3ccccc3C2=O)c1	161637	ASUKXNKOOZOQAY-UHFFFAOYSA-N	298.725	3.903	30	30	CHEC	
CN1C[C@H](CC#N)C[C@@H]2c3cccc4[nH]c(Cl)c(c34)C[C@H]21	4216721	JKAHWGPTNVUTNB-IXPVHAAZSA-N	299.805	3.695	30	30	CHEC	biogenic,in-man
N#CC1(c2ccc(C(F)(F)F)cc2)CCC(=O)CC1	91366139	YGDNNPWRMLKRGQ-UHFFFAOYSA-N	267.250	3.610	30	30	CHEC	
Cc1ccc(C=NNc2nc3ccccc3nc2C)cc1	254371743	YOXWQIQVLVZAEV-UHFFFAOYSA-N	276.343	3.693	30	30	CHEC	
CSc1nc(C)nc(Sc2ccccc2)c1C#N	132115	DRPCEOOCBGZBJQ-UHFFFAOYSA-N	273.386	3.530	30	30	CHEC	
C#CCSc1nnc(-c2ccc(C(C)(C)C)cc2)n1C	3119791	LUKAUOGWSZEEGC-UHFFFAOYSA-N	285.416	3.505	30	30	CHEC	
N#C[C@@H](C(=S)Nc1ccccc1)c1nc2ccccc2[nH]1	13658639	MADDIHBERRLZRF-GFCCVEGCSA-N	292.367	3.610	30	30	CHEC	
C=C[C@H]1CN2CC[C@@H]1C[C@H]2c1cc2ccccc2[nH]1	299803416	OOWNZMAMEIOHSE-AHIWAGSCSA-N	252.361	3.737	30	30	CHEC	
CC(C)(C)OC(=O)N1CCC[C@@H](C#Cc2ccccc2)C1	888084776	QUMUIFCDQGTEQQ-INIZCTEOSA-N	285.387	3.685	30	30	CHEC	
O=C(ON=C1CCCc2ccccc21)c1cccs1	254569435	OZJFSGBZCSPKRN-UHFFFAOYSA-N	271.341	3.646	30	30	CHEC	
CCN(CC)/N=C(\C=O)c1ccc(-c2ccccc2)cc1	96328443	DSVLFOBRKYHUCT-VHEBQXMUSA-N	280.371	3.598	30	30	CHEC	
C[S@@](=N)(=O)c1ccc(Oc2cccc(F)c2C#N)cc1	13466368	DFZZDATYDOFVGL-HXUWFJFHSA-N	290.319	3.525	30	30	CHEC	
O=C1/C(=C/c2c[nH]c3ccccc23)COc2ccccc21	84809	OUMZDLAYZKGCGN-UKTHLTGXSA-N	275.307	3.827	30	30	CHEC	
C=CC[C@@H]1CC(=O)C(/C(CC)=N/OC/C=C/Cl)=C(O)C1	101925394	ZUXQXCGGQACYLR-FGWIICKVSA-N	297.782	3.889	30	30	CHEC	in-vitro
CCCCCCCC[C@H]1C=C(Br)C(=O)O1	111891683	ZGQBZXNKGVFUJD-JTQLQIEISA-N	275.186	3.941	30	30	CHEC	
CCCCCCCCCC[C@H](O)C(=O)OCCC	138922947	GAMWOVLALWYDRS-AWEZNQCLSA-N	258.402	3.831	30	30	CHEC	
CCOC(=O)c1ccc(N=Cc2ccccc2OC)cc1	254391030	CWDFJALWJPSIIY-UHFFFAOYSA-N	283.327	3.623	30	30	CHEC	
CCN(Cc1ccccc1)c1ccc(C=NO)cc1	254758931	KEIIVQNUZAOBHX-UHFFFAOYSA-N	254.333	3.521	30	30	CHEC	
CC(C)(C)[S@@](=O)/N=C/c1cc(Cl)cc(Cl)c1	242620225	PZEXDKSDXMGGPK-MRXNPFEDSA-N	278.204	3.875	30	30	CHEC	
CC(=NO)c1ccc(NC(=O)Nc2ccccc2)cc1	312104507	MNFHPLAACXQPQT-UHFFFAOYSA-N	269.304	3.529	30	30	CHEC	
C/C(=C\COc1ccc2c(c1)OCO2)CC[C@@H]1OC1(C)C	38654266	LTERBDAWQYNNFX-RCLKMUNOSA-N	290.359	3.698	30	30	CHEC	
C[C@]12CC[C@@H]3[C@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CCC2=O	61946662	YEWSFUFGMDJFFG-LHHMMCJZSA-N	284.399	3.863	30	30	CHEC	
CC(C)(C(=O)c1ccccc1)[N@+]([O-])(O)c1ccccc1	263584440	SXFVEXPCTWCXSF-UHFFFAOYSA-N	271.316	3.542	30	30	CHEC	
C[S@](=O)c1scc(-c2ccc(Cl)cc2)c1C#N	8637189	LLZUOZWHFLUGCK-QGZVFWFLSA-N	281.789	3.678	30	30	CHEC	
COc1ccccc1-c1nc(C)c2c(C)c(C#N)sc2n1	124188	YHEZYXSBHSNMFL-UHFFFAOYSA-N	295.367	3.855	30	30	CHEC	
CCCCCCCc1cc(C(=O)OC)c(N)s1	210660000	HUFNXSPJUAHQHP-UHFFFAOYSA-N	255.383	3.630	30	30	CHEC	
N#CC1(C#N)[C@H]2CC[C@H](C2)C1(C(F)(F)F)C(F)(F)F	2560279	MUIBMWREADMFQF-NKWVEPMBSA-N	282.187	3.561	30	30	CHEC	
CC(CC(=O)C(F)(F)F)=NNc1ccc(Cl)cc1	725274106	JCJOIUFEPRLUIN-UHFFFAOYSA-N	278.661	3.649	30	30	CHEC	
CCCCCCCOC(=O)c1ccc(N(C)C)cc1	103832678	IMNGOUVKEPRZHR-UHFFFAOYSA-N	263.381	3.880	30	30	CHEC	
CS/C(=N\C#N)Sc1c(C)cc(C)cc1C	15443494	KXLCQFVJJJDPNN-WYMLVPIESA-N	250.392	3.904	30	30	CHEC	
Cc1ccc(Sc2nc3sccn3c2C=NO)cc1	254318360	QCIBOYKLVLWCBX-UHFFFAOYSA-N	289.385	3.664	30	30	CHEC	
N#Cc1c(O)nc(Nc2ccccc2)nc1-c1cccs1	134701	AGWUQTIIPRYLDN-UHFFFAOYSA-N	294.339	3.526	30	30	CHEC	
CCCCCCCCCCCCC[C@@H](O)S(=O)(=O)O	59681835	SBGWOQNQUNGBQG-AWEZNQCLSA-N	294.457	3.894	30	30	CHEC	
[N-]=[N+]=Nc1nc2ccccc2c(=NCc2ccccc2)[nH]1	407985703	JOOXTGMVBWKYOC-UHFFFAOYSA-N	276.303	3.606	30	30	CHEC	
C=C(C)C(=O)OCC(OC1=CCCC1)OC1=CCCC1	2558683	JMIZWXDKTUGEES-UHFFFAOYSA-N	278.348	3.601	30	30	CHEC	
CSc1scc2c1/C(=N/OC(C)=O)CC(C)(C)C2	4350450	PAGWNDPXTLZSNI-GXDHUFHOSA-N	283.418	3.710	30	30	CHEC	
Cc1ccc(C=C2COc3ccccc3C2=O)cc1	2265235844	WBNQZJCOQHDUHB-UHFFFAOYSA-N	250.297	3.654	30	30	CHEC	
FC1(F)SC(F)(F)C(F)(F)SC1(F)F	95810892	MABSKGZSSMBURB-UHFFFAOYSA-N	264.162	3.838	30	30	CHEC	
C=CC[C@H]1CC(=O)C(/C(CC)=N/OC/C=C/Cl)=C(O)C1	77287109	ZUXQXCGGQACYLR-ZWMMCZKUSA-N	297.782	3.889	30	30	CHEC	in-vitro
CS/C(=N/C#N)Sc1cccc(Cl)c1C	4716404	MDWXPZDDJFVELT-RAXLEYEMSA-N	256.783	3.941	30	30	CHEC	
COC(=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1C#N	5700995	XYQXGZLLGNQFSL-UHFFFAOYSA-N	298.940	3.958	30	30	CHEC	
COc1ccc([C@@H]2C[C@H]2C(=NO)c2ccccc2)cc1	254743216	SVZRWBOWZMYECF-JKSUJKDBSA-N	267.328	3.677	30	30	CHEC	
CCc1ccc(C(=O)Oc2cc(F)c(C#N)c(F)c2)cc1	44136991	GELNXVAEDMBNNR-UHFFFAOYSA-N	287.265	3.618	30	30	CHEC	
CC(=O)[C@@H](C#N)c1nc(-c2ccc(Cl)c(C)c2)cs1	140889	YIKVGTYDWMYZDW-LLVKDONJSA-N	290.775	3.968	30	30	CHEC	
CC1=NN=C(C)C1=NNc1cc(Cl)cc(Cl)c1	166183	LJRJMTADSIMOLV-UHFFFAOYSA-N	269.135	3.612	30	30	CHEC	
C#C[C@@]1(O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3CC[C@@]21C	5530019	BFPYWIDHMRZLRN-SWBPCFCJSA-N	296.410	3.613	30	30	CHEC	in-vitro
CC1(C)OB(C2=Cc3ccccc3CC2)OC1(C)C	221284399	NHRLLKFVTQJIFN-UHFFFAOYSA-N	256.154	3.648	30	30	CHEC	
O=C1/C(=C/c2ccc(-c3ccccc3)cc2)N2CCC1CC2	38167553	MNRTUFOKVZOHLS-RGEXLXHISA-N	289.378	3.989	30	30	CHEC	
CCOC(=O)N1c2ccc(C(C)C)cc2C=C[C@@H]1C#N	103299	JHUWNPRMFJDWLF-CQSZACIVSA-N	270.332	3.692	30	30	CHEC	
C=CCN1C(=O)/C(=N\c2ccc(Cl)cc2)c2ccccc21	159042	WZHSHLTYWPWENP-MNDPQUGUSA-N	296.757	3.993	30	30	CHEC	
N#C[C@@]1(c2ccc([N+](=O)[O-])cc2)C[C@H]1c1ccccc1	6116283	AVYTZYMHDAMJRD-JKSUJKDBSA-N	264.284	3.544	30	30	CHEC	
CC(=NO)c1ccc(OCc2ccccc2C)cc1	242687325	UFLNGABMNAKKLT-UHFFFAOYSA-N	255.317	3.772	30	30	CHEC	
CCCCCCCCCCCCS(=O)(=O)CC#N	100311641	BHYJQQBWODSXQS-UHFFFAOYSA-N	273.442	3.846	30	30	CHEC	
O=C1CCCC(OC(=O)c2ccccc2Cl)=C1Cl	149087	CEMUUUWAVLRFHB-UHFFFAOYSA-N	285.126	3.700	30	30	CHEC	
CCCCCCCCCC[C@H]1N[C@H](C(=O)O)CS1	43382129	LUMXFYRGPARGCA-STQMWFEESA-N	273.442	3.633	30	30	CHEC	
C=C(C)C(=O)OCC[N+](C)(C)CCCCCCCC	118699983	PPXPXOHUDCKHHE-UHFFFAOYSA-N	270.437	3.543	30	30	CHEC	
N#CCc1nc(-c2ccc(C(F)(F)F)cc2)cs1	113921	SJRFZLGHBGYMRQ-UHFFFAOYSA-N	268.263	3.895	30	30	CHEC	
CCCCCCCCCCCC(=O)N(C)CCC(=O)O	100110771	UNWFFCPRJXMCNV-UHFFFAOYSA-N	285.428	3.840	30	30	CHEC	
CC(C)CON=C1C(=O)N(c2ccccc2)c2ccccc21	254736598	FGXQFIURZIYOOE-UHFFFAOYSA-N	294.354	3.742	30	30	CHEC	
COc1ccc(N=C2C(=O)N(C(C)C)c3ccccc32)cc1	254846689	PFIQIOVKWDZUNV-UHFFFAOYSA-N	294.354	3.571	30	30	CHEC	
CN(CCC#N)c1ccc([C@H]2Nc3ccccc3O2)cc1	6544613	PRMDKUVMVHTXGC-KRWDZBQOSA-N	279.343	3.540	30	30	CHEC	
C[S@@](=O)c1scc(-c2ccc(Cl)cc2)c1C#N	124825	LLZUOZWHFLUGCK-KRWDZBQOSA-N	281.789	3.678	30	30	CHEC	
Cc1c(Sc2ccc(Cl)cc2)cnn1CCC#N	3046143	ZJKCJWKJJFGWCI-UHFFFAOYSA-N	277.780	3.910	30	30	CHEC	
O=C(ON=C1CCCc2ccccc21)c1ccc(F)cc1	254873421	DLGPJPAZWZLENV-UHFFFAOYSA-N	283.302	3.723	30	30	CHEC	
C#CCCOc1ccc(Br)cc1Cl	82494103	RWIORRMVCOYMHJ-UHFFFAOYSA-N	259.530	3.505	30	30	CHEC	
COc1cc(/C=N/c2ccc(F)cc2)cc(OC)c1OC	79156	JXQGHUZUXKDNSY-VCHYOVAHSA-N	289.306	3.602	30	30	CHEC	
O=C1/C(=C/c2ccccc2)COc2ccc(Cl)cc21	2574037	NCEBJFAQFWAWAC-XYOKQWHBSA-N	270.715	3.999	30	30	CHEC	
COC(=O)c1cccc(NC=C(C(C)=O)c2ccccc2)c1	2265272002	ZYPULQPOHGTJEI-UHFFFAOYSA-N	295.338	3.515	30	30	CHEC	
N#CCc1cc2cc(Br)ccc2s1	34371872	XRVJDLPGGJHWLC-UHFFFAOYSA-N	252.136	3.730	30	30	CHEC	
C#CCC1(Cc2c(F)cccc2Cl)C(C)=NN=C1C	140086	MLBMLVKFCAVXQG-UHFFFAOYSA-N	276.742	3.882	30	30	CHEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1/C=N/O	75254	VTKVLLAIUHHKGI-LHHJGKSTSA-N	271.103	3.765	30	30	CHEC	
O=C(/C=C/c1cccc(Br)c1)C1CCC1	39711887	MYTJPPQBVCBLIN-BQYQJAHWSA-N	265.150	3.832	30	30	CHEC	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2c1cc2ccccc2[nH]1	253608691	OOWNZMAMEIOHSE-IIYDPXPESA-N	252.361	3.737	30	30	CHEC	
CCCCCCCCC[C@@H](C(C)=O)C(=O)OCC	100331227	PSZKHWIWRLMMKZ-AWEZNQCLSA-N	256.386	3.895	30	30	CHEC	
Cc1ccc(SCC(=O)Nc2cccc(C#N)c2)cc1	150525	TVARSLVATVCHAG-UHFFFAOYSA-N	282.368	3.598	30	30	CHEC	
ON=Cc1c(-c2ccc(Cl)cc2)nc2sccn12	254342433	WHUYCRJKEIFSDT-UHFFFAOYSA-N	277.736	3.524	30	30	CHEC	
COc1ccccc1N/C(=N\O)c1ccccc1Cl	4335891	SYOJTHDDRLMHCR-UHFFFAOYSA-N	276.723	3.597	30	30	CHEC	
Cc1cccc(N=Cc2ccc(-n3ccnc3)cc2)c1	254698668	UCEXHRBQZMYOIL-UHFFFAOYSA-N	261.328	3.931	30	30	CHEC	
COc1ccc(N/C(=N\O)c2ccccc2)cc1Cl	4698188	PRSYGFUMCWUQKQ-UHFFFAOYSA-N	276.723	3.597	30	30	CHEC	
CN(CCC#N)c1ccc([C@@H]2Nc3ccccc3O2)cc1	6544611	PRMDKUVMVHTXGC-QGZVFWFLSA-N	279.343	3.540	30	30	CHEC	
CON=CCC(=O)c1cnc(-c2ccc(Cl)cc2)s1	254827265	NVVARISGDYLRPD-UHFFFAOYSA-N	294.763	3.669	30	30	CHEC	
CSc1sc(/C(C)=N\O)c2c1/C(=N\O)CC(C)(C)C2	4349813	PGUDFDNJOORXQR-VHACCUCUSA-N	298.433	3.819	30	30	CHEC	
CCCCCCCCCCCCNC(=O)/C=C\C(=O)O	100921112	OEWYPDFKPCJYMS-SEYXRHQNSA-N	283.412	3.664	30	30	CHEC	
C[Si](C)(C)C#Cc1cc(Cl)nc(C(F)(F)F)c1	725405273	WTYSEZVOERFLRF-UHFFFAOYSA-N	277.749	3.983	30	30	CHEC