smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1n[nH]c(C)c1[C@H](C)NC(=O)CCc1cccc(O)c1	217063113	FIBHIZSMKDQHOK-JTQLQIEISA-N	287.363	2.542	70	50	CFIA	
Oc1ccc(B2Nc3cccc4cccc(c34)N2)cc1	170011615	VGYRSZGDYCOPGK-UHFFFAOYSA-N	260.105	2.778	70	50	CFIA	in-vitro
c1ccc([C@@H]2C[C@@H](Nc3cnccn3)CCO2)cc1	160539698	IIUBPNJYMXVCKJ-KBPBESRZSA-N	255.321	2.809	70	50	CFIA	
CC[C@@H](NC(=O)c1cc(C)nn1CC)c1ncccc1C	218546913	ZIVPGYBBMMTYQP-CYBMUJFWSA-N	286.379	2.796	70	50	CFIA	
O=C(c1ccncc1F)N1CCCC[C@@H]1c1ccccn1	216974668	SCZYARRHMOGQFK-OAHLLOKOSA-N	285.322	2.983	70	50	CFIA	
O=S(=O)(Cl)c1ccc(C(F)(F)F)cc1F	100070312	FNYJQRYWXHLCSX-UHFFFAOYSA-N	262.611	2.772	70	50	CFIA	in-vitro
CC[C@H](CNC(=O)NO[C@H]1CCCCO1)c1ccccc1	161371583	KRPQHKRWOUUOAB-HIFRSBDPSA-N	292.379	2.938	70	50	CFIA	
O=C(C[C@H]1C=CCC1)NCc1nc2ccccc2o1	218308561	KFPIINCGFQOUGN-NSHDSACASA-N	256.305	2.800	70	50	CFIA	
CC[C@@H](NC(=O)C(=O)c1ccco1)c1nc(C)c(C)s1	218010743	CEMVNHJISYBWOT-SNVBAGLBSA-N	292.360	2.803	70	50	CFIA	
Cc1nnc(CN(C)C(=O)c2cc3ccccc3cc2O)o1	217553669	BSKDQJUWMGFJHQ-UHFFFAOYSA-N	297.314	2.509	70	50	CFIA	
CNC[C@@H]1CCCN([C@@H](C)c2cccc(OC)c2)C1	218070278	RRFBGSKHALYDPT-KBPBESRZSA-N	262.397	2.688	70	50	CFIA	
Cc1cc(C(=O)N2CC[C@@H](N)C2)c(C)n1C1CCCCC1	160227566	WRTHVVLGAJFOAE-CQSZACIVSA-N	289.423	2.783	70	50	CFIA	
O=S(=O)(Oc1ccccc1Cl)C(F)(F)F	100021931	KTLNEJOQAOFUTO-UHFFFAOYSA-N	260.620	2.568	70	50	CFIA	in-vitro
O=S(=O)(Cl)c1c(Br)ccc(F)c1F	100554256	STZANUOBYHGGNX-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	
Cn1c2c(c3cc(OS(=O)(=O)F)ccc31)CCCC2	1875368508	WJOBGTQZXASHLW-UHFFFAOYSA-N	283.324	2.650	70	50	CFIA	
NC1CC(c2cc(NC3CCC3)nc(C3CC3)n2)C1	218408799	JQBGEZBCHOZDAD-UHFFFAOYSA-N	258.369	2.523	70	50	CFIA	
O=S(=O)(Cl)c1cc(Br)ccc1F	59328366	LLDLTDWAHZBZIQ-UHFFFAOYSA-N	273.510	2.516	70	50	CFIA	in-vitro
Cc1c(Br)ccc([B-](F)(F)F)c1F	217048972	CQNCTMKIAWGTGQ-UHFFFAOYSA-N	255.825	2.951	70	50	CFIA	
Cc1oc(C(C)C)cc1C(=O)N[C@@H]1C[C@@H]2OCC[C@@H]21	217583473	MWHMMPABLJJMAL-QKCSRTOESA-N	263.337	2.619	70	50	CFIA	
O=C(Cc1noc2ccccc12)NCC1(C2CC2)CC1	159821824	SLODVJRPKFDPPX-UHFFFAOYSA-N	270.332	2.677	70	50	CFIA	
c1ccc([C@H]2C[C@H](Nc3cnccn3)CCO2)cc1	160539582	IIUBPNJYMXVCKJ-ZIAGYGMSSA-N	255.321	2.809	70	50	CFIA	
COc1ccncc1-c1cc2ccccc2c(=O)[nH]1	216638789	ZOLCVXBMYYTQRY-UHFFFAOYSA-N	252.273	2.599	70	50	CFIA	
c1ccc([C@@H]2C[C@H](Nc3cnccn3)CCO2)cc1	160539462	IIUBPNJYMXVCKJ-KGLIPLIRSA-N	255.321	2.809	70	50	CFIA	
CCCC[C@H]1C(=O)N(C)CCN1C(=O)c1ccc(C)s1	218237762	YBHFZKQXPBCUMD-LBPRGKRZSA-N	294.420	2.530	70	50	CFIA	
O=S(=O)(Cl)c1cc(F)c(F)cc1Br	95671132	RZIOWUSICQPJJF-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	in-vitro
Cc1ccc(Br)cc1S(=O)(=O)Cl	100003746	OYSAFEFFWRNQJF-UHFFFAOYSA-N	269.547	2.685	70	50	CFIA	
O=S(=O)(Cl)c1ccc(F)c(C(F)(F)F)c1	95707644	AYOKQWBPSUHEQU-UHFFFAOYSA-N	262.611	2.772	70	50	CFIA	in-vitro
O=C(NCCCNc1cccnc1)c1ccc2cc[nH]c2c1	218446860	FCWAMNTZOZJYIG-UHFFFAOYSA-N	294.358	2.795	70	50	CFIA	
C[C@H](Br)c1ccc(S(=O)(=O)F)cc1	100970934	AOCHGMSBTDYWMU-LURJTMIESA-N	267.119	2.801	70	50	CFIA	
Cc1n[nH]c(C)c1[C@@H](C)NC(=O)CCc1cccc(O)c1	217063082	FIBHIZSMKDQHOK-SNVBAGLBSA-N	287.363	2.542	70	50	CFIA	
O=S(=O)(Cl)c1cccc(CBr)c1	100084938	OAYDKDHGBRDMFR-UHFFFAOYSA-N	269.547	2.509	70	50	CFIA	
Cc1ccc(F)cc1CNc1cc(C2CC(O)C2)ncn1	218783594	QLNCBMHCXANXAN-UHFFFAOYSA-N	287.338	2.775	70	50	CFIA	
O=[N+]([O-])c1cc(C(F)(F)F)ccc1S(=O)(=O)Cl	59796792	KXEMVGQZZLRLBE-UHFFFAOYSA-N	289.618	2.541	70	50	CFIA	in-vitro
Cc1ccc(C[C@@H]2CC(=O)N(c3ccccc3)C2)c(N)n1	218442881	UCHZVAIYUJUBHI-CYBMUJFWSA-N	281.359	2.568	70	50	CFIA	
COC[C@@H]1CCN(C(=O)CCCc2ccc(OC)cc2)C1	218594991	QOGNPQVBFRQUDP-OAHLLOKOSA-N	291.391	2.513	70	50	CFIA	
O=C(Nc1ccccc1)Nc1cccc(S(=O)(=O)F)c1	100856006	ZRSSZTREWAJAAR-UHFFFAOYSA-N	294.307	2.989	70	50	CFIA	
O=C1C[C@H](c2ccc(O)cc2)c2cc3c(cc2O1)OCO3	217793368	MYJYRSNMCDQADS-LLVKDONJSA-N	284.267	2.562	70	50	CFIA	biogenic
CSc1nc(C(=O)NCCCc2ccncc2)cs1	218298468	GQHCVZMHCGLFJE-UHFFFAOYSA-N	293.417	2.623	70	50	CFIA	
COc1ccc(C)nc1C[C@H]1CC(=O)N(c2ccccc2)C1	218722908	HEPDORCRSROEDA-AWEZNQCLSA-N	296.370	2.994	70	50	CFIA	
O=S(=O)(Cl)c1ccccc1OC(F)(F)F	95676889	JLTBWYIUMFEOTN-UHFFFAOYSA-N	260.620	2.513	70	50	CFIA	in-vitro
O=S(=O)(Cl)c1ccc(C(F)(F)F)s1	115197976	PWVUZSSHOGAMPC-UHFFFAOYSA-N	250.650	2.694	70	50	CFIA	
Cc1cc(F)c(S(=O)(=O)Cl)c(Br)c1	100508042	CFAWUDAEEAXVFI-UHFFFAOYSA-N	287.537	2.824	70	50	CFIA	
COc1ccc(C)cc1[C@@H](C)OC(=O)c1cnn(C)c1	160248976	VUSAWFNAKSPOCU-LLVKDONJSA-N	274.320	2.655	70	50	CFIA	
CC[C@H](NC(=O)c1ccsc1)c1cn2cccnc2n1	217954790	SACKVWMZEPCMSS-NSHDSACASA-N	286.360	2.672	70	50	CFIA	
Fc1ccc(-c2cn[nH]c2[C@H]2CCCNC2)cc1F	216967892	JJXLLLBXWQJZNZ-JTQLQIEISA-N	263.291	2.822	70	50	CFIA	
O=C(CCN1CCCC1)N1CCC[C@H](c2ccccc2)C1	217208914	RYPXGLHUSLITQV-KRWDZBQOSA-N	286.419	2.879	70	50	CFIA	
O=C(CCCCc1ccccc1)N[C@H]1C[C@@H]2OCC[C@H]12	218221563	BXWSVBSJTREFNG-PMPSAXMXSA-N	273.376	2.693	70	50	CFIA	
O=C(c1ccnc(F)c1)N1CC=C(C(F)(F)F)CC1	160582562	FLYDVIUFELZLRE-UHFFFAOYSA-N	274.217	2.555	70	50	CFIA	
O=S(=O)(F)c1ccc(Br)c(Cl)c1	238853255	IUTBOYHZGLLBJL-UHFFFAOYSA-N	273.510	2.761	70	50	CFIA	
CCOc1ccc(Br)cc1S(=O)(=O)Cl	100015604	QVECNSRYIWTUJL-UHFFFAOYSA-N	299.573	2.775	70	50	CFIA	in-vitro
CNc1nc(C(=O)N2CCC[C@H]2c2ccccn2)cs1	216927818	KBQVYASJPQRKKV-LBPRGKRZSA-N	288.376	2.557	70	50	CFIA	
COc1cccc(F)c1C(=O)N(C)CC[C@@H]1CCCCO1	217548687	YMYHUUQXWYTOCU-LBPRGKRZSA-N	295.354	2.866	70	50	CFIA	
COc1ccc(S(=O)(=O)Cl)c2c1CCCC2	100152573	QPLHMLFUSKCACK-UHFFFAOYSA-N	260.742	2.502	70	50	CFIA	in-vitro
O=S(=O)(Cl)c1ccc(F)cc1Br	59796735	GJPWPFVLPNTOOL-UHFFFAOYSA-N	273.510	2.516	70	50	CFIA	
COc1ccc2[nH]c3c(c2c1)CCC[C@@H]3NC(C)=O	217756723	VAYAJAYMYDQCII-AWEZNQCLSA-N	258.321	2.690	70	50	CFIA	biogenic
COCCCCCC(=O)N[C@H](C)c1nc(C)cs1	217015616	CYCBRAUWRYVGRQ-LLVKDONJSA-N	270.398	2.836	70	50	CFIA	
Nc1ccc(-c2ccc(S(=O)(=O)F)cc2)cc1	100818257	QMKLLGIEJDQSNZ-UHFFFAOYSA-N	251.282	2.594	70	50	CFIA	
O=C(O)c1c(Cl)ccc(S(=O)(=O)Cl)c1Cl	100372447	RVCLISIPGZGQPU-UHFFFAOYSA-N	289.523	2.619	70	50	CFIA	
O=S(=O)(F)CCOc1ccc2ccccc2c1	675063219	NYCZZSJFHIGALP-UHFFFAOYSA-N	254.282	2.518	70	50	CFIA	
CCCOc1ccccc1C(=O)NC[C@H]1CCCOC1	218532559	MRJHTCHMOYZYEE-CYBMUJFWSA-N	277.364	2.632	70	50	CFIA	
CN(Cc1cc[nH]n1)C(=O)CCCc1c[nH]c2ccccc12	217151603	DNURCMXNLUVFMJ-UHFFFAOYSA-N	296.374	2.872	70	50	CFIA	
O=S(=O)(Cl)Cc1ccc(OC(F)(F)F)cc1	100043016	PMHRLICMFSITAR-UHFFFAOYSA-N	274.647	2.654	70	50	CFIA	in-vitro
CCc1cnc(C)nc1C[C@H]1CC(=O)N(c2ccccc2)C1	218038840	PIIAMXUPIWUUBH-AWEZNQCLSA-N	295.386	2.943	70	50	CFIA	
Cc1nc(-c2ccc(OS(=O)(=O)F)c(F)c2)cs1	1875368423	PVEPPYSAZGLLOS-UHFFFAOYSA-N	291.300	2.851	70	50	CFIA	
O=S(=O)(F)Oc1ccc(NCCc2ccccc2)cc1	1875374148	CLJXCFLMYIEHEY-UHFFFAOYSA-N	295.335	2.934	70	50	CFIA	
COC[C@@H]1CCN(C(=O)c2ccc(Cl)c(C)c2)C1	218765229	GXOSFUXXUZYQFB-LLVKDONJSA-N	267.756	2.757	70	50	CFIA	
O=S(=O)(Cl)Cc1ccc(C(F)(F)F)cc1	95696944	KKBNUPMMAGEQAT-UHFFFAOYSA-N	258.648	2.774	70	50	CFIA	in-vitro
CCc1cc(CN(C)C(=O)/C=C/c2ccccc2)on1	218039159	IIHICQUNHQNKDW-MDZDMXLPSA-N	270.332	2.909	70	50	CFIA	
Cc1cc(F)c(Br)cc1S(=O)(=O)Cl	100518666	KHORHAKUKQFFDV-UHFFFAOYSA-N	287.537	2.824	70	50	CFIA	
Cc1noc(C)c1CNC(=O)[C@@H]1CCc2ccccc2C1	218667466	CLVRYGUQPXBDCK-OAHLLOKOSA-N	284.359	2.713	70	50	CFIA	
COc1ccc(F)cc1C(=O)N[C@@H](C)Cc1cccnc1	217897416	IUFUVNBVKLZPQA-NSHDSACASA-N	288.322	2.590	70	50	CFIA	
Cc1cccc(S(=O)(=O)Cl)c1Br	100454188	PIFIURZNLONQND-UHFFFAOYSA-N	269.547	2.685	70	50	CFIA	in-vitro
Cc1nc(-c2ccc(OS(=O)(=O)F)cc2)cs1	1875375494	FNYBIJTZUMMNOG-UHFFFAOYSA-N	273.310	2.712	70	50	CFIA	
CC[C@H](NC(=O)Cc1ccc(F)cc1Cl)C1CC(O)C1	218009832	MVXUYBBFRGDCGG-OVGLSYRBSA-N	299.773	2.687	70	50	CFIA	
O=S(=O)(F)c1cc(Br)ccc1Cl	238853104	IKGCZGNHGHPKND-UHFFFAOYSA-N	273.510	2.761	70	50	CFIA	
Cc1ccc([C@@H](C)NCC(=O)NCC(F)(F)F)c(C)c1	160591701	PQZBXLOKNAEZHA-LLVKDONJSA-N	288.313	2.633	70	50	CFIA	
O=C1C[C@H](c2ccccc2)c2cc3c(cc2O1)OCO3	217757985	XQTUSQJDXAPXCE-LLVKDONJSA-N	268.268	2.856	70	50	CFIA	biogenic
c1ccc([C@H]2C[C@@H](Nc3cnccn3)CCO2)cc1	160539826	IIUBPNJYMXVCKJ-UONOGXRCSA-N	255.321	2.809	70	50	CFIA	
O=C(CC[B-](F)(F)F)Nc1ccc([N+](=O)[O-])cc1	230555385	VKBDOUCVBKJAQV-UHFFFAOYSA-N	260.988	2.771	70	50	CFIA	
O=S(=O)(Cl)Cc1cccc(Br)c1	95696946	VCGKEAIINMDLMC-UHFFFAOYSA-N	269.547	2.518	70	50	CFIA	in-vitro
Cc1[nH]c2ccccc2c(=O)c1CNc1ccccn1	217431381	QUTWHLXAUALMLV-UHFFFAOYSA-N	265.316	2.844	70	50	CFIA	
Cc1cc(C[C@@H](C)NC(=O)c2ccc3c(c2)CCCC3)n[nH]1	161258373	MXGXDYDYQWAFMQ-GFCCVEGCSA-N	297.402	2.958	70	50	CFIA	
Cc1nc(-c2ccccc2OS(=O)(=O)F)cs1	1875375842	OQCZYNHSWDBFRI-UHFFFAOYSA-N	273.310	2.712	70	50	CFIA	
O=C(CCCn1cccc1)Nc1cccc(-c2nnc[nH]2)c1	159529976	WGULXNIUZWKNIH-UHFFFAOYSA-N	295.346	2.692	70	50	CFIA	
Cc1cccc([C@H]2CCCN(C(=O)Cc3nonc3C)C2)c1	217886668	HLJYKSAXUVBNJH-HNNXBMFYSA-N	299.374	2.635	70	50	CFIA	
CC(=O)N1CC(Nc2ccc3c4c(cccc24)CC3)=CC1=O	218508052	CIFGSSAWJANGRR-UHFFFAOYSA-N	292.338	2.623	70	50	CFIA	
CC(C)c1cn(Cc2ccc(OS(=O)(=O)F)cc2)cn1	1875382581	HRPQMEWUONKIMB-UHFFFAOYSA-N	298.339	2.648	70	50	CFIA	
O=S(=O)(Cl)c1c(F)cccc1Br	95671142	XTODIZFNGWAEAZ-UHFFFAOYSA-N	273.510	2.516	70	50	CFIA	
O=S(=O)(Cl)c1ccc(F)c(Br)c1	100012156	BEEHKBVVTWJSRH-UHFFFAOYSA-N	273.510	2.516	70	50	CFIA	in-vitro
Cc1cc(Br)c(F)cc1S(=O)(=O)Cl	100507872	AFFPJHQMSGQUNK-UHFFFAOYSA-N	287.537	2.824	70	50	CFIA	
CC(C)CCCN1CCN(Cc2ccccc2)C[C@@H](O)C1	217458077	DQGPHJQYJAUJOV-SFHVURJKSA-N	290.451	2.601	70	50	CFIA	
CN(C)C[C@H]1[C@@H]2CN(Cc3ccccc3C(F)(F)F)C[C@H]12	217929880	VELJQCBJUDVPHK-ZSOGYDGISA-N	298.352	2.945	70	50	CFIA	
Cc1ccc2ncccc2c1CNC(=O)[C@H]1CCC[C@@H](O)C1	218725867	RFLGAKWMKKERAN-UONOGXRCSA-N	298.386	2.711	70	50	CFIA	
C[C@H](Cc1cnccn1)NC(=O)c1ccc2c(c1)CCCC2	218432244	OZOWSPTYGXIGPE-CYBMUJFWSA-N	295.386	2.716	70	50	CFIA	
Cc1cc(C)c(S(=O)(=O)Cl)c(Br)c1	100507992	XFUGPNORIVRXHF-UHFFFAOYSA-N	283.574	2.993	70	50	CFIA	
CN(C(=O)[C@@H]1CC=CCC1)c1ccc2c(c1)OCO2	160141802	QDROMXUZGFWPQH-LLVKDONJSA-N	259.305	2.734	70	50	CFIA	
CCc1cc(Br)ccc1S(=O)(=O)Cl	95707647	UOIVESXBURLTPX-UHFFFAOYSA-N	283.574	2.939	70	50	CFIA	
CCOC(=O)c1cc(Cl)ccc1[B-](F)(F)F	217048869	QIGYRTUFARVSLJ-UHFFFAOYSA-N	251.420	2.571	70	50	CFIA	
O=S(=O)(Cl)c1cc(Cl)c(Cl)s1	100029135	IVTWLTRKVRJPNG-UHFFFAOYSA-N	251.543	2.982	70	50	CFIA	
Cc1ccc(C)c([C@H](C)N(C)C(=O)[C@H]2CCCNC2)c1	161308395	PJQWVVFVTDYXKM-GJZGRUSLSA-N	274.408	2.822	70	50	CFIA	
C[C@@H](c1ccon1)N(C)C(=O)CCc1cccc(F)c1	217038796	AQOMIGMBVWARQN-NSHDSACASA-N	276.311	2.966	70	50	CFIA	
CNC[C@@H]1CCCN1C(=O)C[C@H](C)c1ccccc1C	161205494	UZQXMKKIRPWKFN-GJZGRUSLSA-N	274.408	2.699	70	50	CFIA	
CN(Cc1cccc2cnccc12)C(=O)Cc1ccccn1	217689633	NLXJGTGMRGYENZ-UHFFFAOYSA-N	291.354	2.831	70	50	CFIA	
Cc1ccc([C@@H]2CC(=O)Oc3cc4c(cc32)OCO4)o1	217667098	SBOLRJVFKTXTHM-SNVBAGLBSA-N	272.256	2.758	70	50	CFIA	biogenic
O=C(c1ncc(F)cc1F)N1CCC[C@@H]1c1ccccn1	217086824	ZJVHQPVKZPZANW-CYBMUJFWSA-N	289.285	2.732	70	50	CFIA	
O=S(=O)(Cl)c1cc(Br)c(F)cc1F	95682192	GSNAPAYUOACKRN-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	
CC(=O)c1ccc2c(c1O)[C@H](c1cccc(O)c1)CC(=O)O2	217822274	KSQOWFTZUYWODM-ZDUSSCGKSA-N	298.294	2.741	70	50	CFIA	biogenic
CO[C@]1(C)C[C@H](OC(=O)c2cc(C(C)C)n(C)n2)C1(C)C	159736909	RLKNZVAJMVGCBP-XJKSGUPXSA-N	294.395	2.904	70	50	CFIA	
C[C@H](c1ccc(CN(C)Cc2cc[nH]n2)cc1)N(C)C	217210503	QKDSKGUXVCGSDY-CYBMUJFWSA-N	272.396	2.664	70	50	CFIA	
Cc1cc(C(=O)N2CCO[C@@H](c3cccnc3)C2)c(C)o1	218603871	OVXAKJBBUAHLRG-OAHLLOKOSA-N	286.331	2.505	70	50	CFIA	
Cc1ccc(S(=O)(=O)Cl)c(Br)c1	80575169	NQXSKUPCOJGZQA-UHFFFAOYSA-N	269.547	2.685	70	50	CFIA	in-vitro
CC(C)c1cc(CNC2CCC3(CC2)OCCO3)on1	161483713	OPPSTQRVVUPPLF-UHFFFAOYSA-N	280.368	2.573	70	50	CFIA	
Cc1cc(C(=O)N[C@H](C)c2nncn2C(C)C)ccc1F	218556466	VMAZTCJOMFDSEV-LLVKDONJSA-N	290.342	2.798	70	50	CFIA	
CC(C)=CCO[C@H]1CCOC[C@H]1Nc1ncc(Cl)cn1	218548371	KAIZPXKDMMPTRG-OLZOCXBDSA-N	297.786	2.682	70	50	CFIA	
CC(=O)Nc1ccc(S(=O)(=O)Cl)c2ccccc12	100151007	OMCFQVVRMGXXAF-UHFFFAOYSA-N	283.736	2.726	70	50	CFIA	
CCCOc1ccc(C(=O)N2CCCO[C@H](C)C2)cc1	218694568	DIGUMRFPWWXOEV-CYBMUJFWSA-N	277.364	2.726	70	50	CFIA	
Cc1ccc(C)c([C@@H](C)N(C)C(=O)[C@@H]2CCCNC2)c1	161308016	PJQWVVFVTDYXKM-HUUCEWRRSA-N	274.408	2.822	70	50	CFIA	
O=C(NCc1ccc2c(c1)CCCO2)[C@H]1CC=CCC1	218403600	XVNASWWXLRMPNM-AWEZNQCLSA-N	271.360	2.984	70	50	CFIA	
O=S(=O)(Oc1cccc(Cl)c1)C(F)(F)F	107500220	HAAREQSQJCPQGF-UHFFFAOYSA-N	260.620	2.568	70	50	CFIA	
O=S(=O)(Cl)c1ccc2cc(Cl)cnc2c1	261507439	IPFRMPKRNZZBBB-UHFFFAOYSA-N	262.117	2.816	70	50	CFIA	
O=S(=O)(Cl)c1cc(F)c(F)c(Br)c1	100556259	TXANLTHIFBBPQB-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	
O=[N+]([O-])c1cc(Cl)c(S(=O)(=O)Cl)cc1Cl	263623951	MCUOWYBLMVPNCR-UHFFFAOYSA-N	290.511	2.829	70	50	CFIA	
Cc1sc(-c2ccno2)cc1S(=O)(=O)Cl	100104839	BNKQSMWYZHDASO-UHFFFAOYSA-N	263.727	2.639	70	50	CFIA	in-vitro
COC(=O)C[C@@H](c1c(O)c2ccccc2oc1=O)C(C)C	217935720	YECXXUXLMVRLSA-LLVKDONJSA-N	290.315	2.801	70	50	CFIA	biogenic
CC(C)CN(Cc1ccsc1)C[C@@H]1[C@H]2CNC[C@H]21	217194464	INPMRIHPFXPLMV-FICVDOATSA-N	264.438	2.672	70	50	CFIA	
O=S(=O)(F)c1ccc(Nc2ccc(F)cc2)nc1	888096456	VVEFPAHIAKBNGD-UHFFFAOYSA-N	270.260	2.623	70	50	CFIA	
CCC(=O)N[C@H](c1cnc2ccccc2c1)C1CC(O)C1	218505336	AZTNVLUYGNXGSW-AJUCZRQESA-N	284.359	2.573	70	50	CFIA	
CC(C)CCNC(=O)CC1(n2cccc2)CCOCC1	218409975	RHZXQADVPYWKCW-UHFFFAOYSA-N	278.396	2.546	70	50	CFIA	
Cc1ccncc1-c1ccc(OS(=O)(=O)F)cc1	1875374478	SCGNLZOUQPOXJN-UHFFFAOYSA-N	267.281	2.650	70	50	CFIA	
O=S(=O)(Cl)c1cccc(OC(F)(F)F)c1	95676887	DODDSXTWDSJCDN-UHFFFAOYSA-N	260.620	2.513	70	50	CFIA	in-vitro
COc1cc(Br)cc([B-](F)(F)F)c1	169998096	RAKQIOCISDASDL-UHFFFAOYSA-N	253.834	2.512	70	50	CFIA	in-vitro
Cc1cc(CC(=O)N2CCCC[C@@H]2c2ccccn2)on1	217021706	IIMDNYCQPJMMHT-OAHLLOKOSA-N	285.347	2.674	70	50	CFIA	
O=S(=O)(F)c1ccc(N2CCc3ccc(F)cc32)nc1	888096274	RKIRUYSPNDULPM-UHFFFAOYSA-N	296.298	2.573	70	50	CFIA	
Cc1sc(Br)cc1S(=O)(=O)Cl	100640570	HKHREWTUTATPPJ-UHFFFAOYSA-N	275.576	2.747	70	50	CFIA	
O=C(C[C@@H]1C=CCC1)NCc1nc2ccccc2o1	218308514	KFPIINCGFQOUGN-LLVKDONJSA-N	256.305	2.800	70	50	CFIA	
O=C(NCc1cccc(Cl)c1F)[C@H]1CCC[C@@H](O)C1	218311367	JJOGJDROLZBTIT-GXSJLCMTSA-N	285.746	2.646	70	50	CFIA	
Cc1nc(-c2ccc(S(=O)(=O)F)s2)cs1	253388137	ZFUSDNDIQMPTNW-UHFFFAOYSA-N	263.340	2.838	70	50	CFIA	
Cc1nc(-c2ccc(S(=O)(=O)F)cc2)c(C)o1	1776005319	HLUFDLGKZXRMSI-UHFFFAOYSA-N	255.270	2.617	70	50	CFIA	
CNC[C@H]1CCCN1C(=O)C[C@@H](C)c1ccccc1C	161205420	UZQXMKKIRPWKFN-HUUCEWRRSA-N	274.408	2.699	70	50	CFIA	
CC[C@@H](NC(=O)Cc1cccnc1)c1ncccc1C	218378671	OTVLWYOVIGMFDB-CQSZACIVSA-N	269.348	2.595	70	50	CFIA	
O=S(=O)(Cl)c1cc(Br)cc(F)c1F	263624241	OOFZACGRMCSIQW-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	
Cc1cc(S(=O)(=O)Cl)c(F)cc1Br	100507865	RXCNQBHYHBDBFV-UHFFFAOYSA-N	287.537	2.824	70	50	CFIA	
O=S(=O)(Cl)c1ccc(-c2ccccn2)s1	95707703	OGOMWPWAEIDEOU-UHFFFAOYSA-N	259.739	2.738	70	50	CFIA	
O=C(CC[B-](F)(F)F)Nc1cccc([N+](=O)[O-])c1	230555441	WALGYESPAZABAC-UHFFFAOYSA-N	260.988	2.771	70	50	CFIA	
Cc1ncc(-c2ccc(C)c(S(=O)(=O)Cl)c2)o1	100293935	OLILLWFJVMQMQU-UHFFFAOYSA-N	271.725	2.886	70	50	CFIA	in-vitro
O=C(Nc1cccc(OS(=O)(=O)F)c1)c1ccccc1	1875374183	DPFGMRVBMWCLLE-UHFFFAOYSA-N	295.291	2.532	70	50	CFIA	
O=S(=O)(F)c1ccc(OC(F)(F)F)c(Cl)c1	675066280	GLVCCNVXKDAZCS-UHFFFAOYSA-N	278.610	2.897	70	50	CFIA	
CCOC(=O)N[C@H](Cc1ccccc1)c1csc(N)n1	216811403	KSNYHBMHHCLOFY-LLVKDONJSA-N	291.376	2.755	70	50	CFIA	
O=C(Nc1ccccc1)c1cccc(OS(=O)(=O)F)c1	1875374123	BIKJAVUJLUDECY-UHFFFAOYSA-N	295.291	2.532	70	50	CFIA	
CN(Cc1cc(C(C)(C)C)n[nH]1)C(=O)Cc1ccsc1	218066507	NZAXLBSZPOGPNI-UHFFFAOYSA-N	291.420	2.970	70	50	CFIA	
O=C(Nc1ccc(S(=O)(=O)F)cc1)c1ccc(F)cc1	185112173	DHFFNIFATLQJFC-UHFFFAOYSA-N	297.282	2.736	70	50	CFIA	
Cc1cc(C)c(CNC(=O)CSc2ccccn2)cn1	218480356	MWJLSCGVEHXKNR-UHFFFAOYSA-N	287.388	2.502	70	50	CFIA	
Cc1ccc([C@@H](C)NC(=O)c2cccc(N(C)C)c2)cn1	218191531	GQMVWWGWBCDTPU-CYBMUJFWSA-N	283.375	2.947	70	50	CFIA	
CNC[C@@H]1CCCN1C(=O)C[C@@H](C)c1ccccc1C	161205582	UZQXMKKIRPWKFN-CABCVRRESA-N	274.408	2.699	70	50	CFIA	
CCN(CCOc1ccccc1Cl)C[C@@H]1[C@H]2CNC[C@H]21	217554925	SSNKTFUCOSVMIA-WDNDVIMCSA-N	294.826	2.506	70	50	CFIA	
COc1c(S(=O)(=O)Cl)ccc(Cl)c1Cl	100153740	GLBKBJCCCSOVED-UHFFFAOYSA-N	275.540	2.930	70	50	CFIA	in-vitro
O=S(=O)(F)Oc1ccc(CNC2CCCCC2)cc1	1875385177	NTTDERLPICOPAE-UHFFFAOYSA-N	287.356	2.702	70	50	CFIA	
O=S(=O)(Cl)c1cnc(Cl)c(C(F)(F)F)c1	100046513	UUVXRPZDCPBGQS-UHFFFAOYSA-N	280.054	2.681	70	50	CFIA	
O=S(=O)(F)Oc1ccc(-c2ccccc2)cc1	168289356	KPXXMGQDUCGZFM-UHFFFAOYSA-N	252.266	2.947	70	50	CFIA	
Cc1c[nH]nc1C1CCN(C(=O)c2cccs2)CC1	217172770	UDSWXXGSAGUDGX-UHFFFAOYSA-N	275.377	2.799	70	50	CFIA	
O=C1C[C@H](c2ccccc2F)c2cc3c(cc2O1)OCO3	218276521	YFPHRQPXMWPMSN-SNVBAGLBSA-N	286.258	2.995	70	50	CFIA	
O=[N+]([O-])c1c(Cl)cc(Cl)cc1S(=O)(=O)Cl	263623558	INANLJDGPZRXIP-UHFFFAOYSA-N	290.511	2.829	70	50	CFIA	
Cc1c[nH]c([C@H](C)NC(=O)c2cc3ccccc3n2C)n1	218386584	GLYZRHUSIGZLJH-NSHDSACASA-N	282.347	2.701	70	50	CFIA	
COc1ccc2c(S(=O)(=O)Cl)c(C#N)sc2c1	725344249	MAYPSADRFZIDTO-UHFFFAOYSA-N	287.749	2.709	70	50	CFIA	
O=S(=O)(Cl)CCc1cccc2ccccc12	100005717	IAZQBUVCHCLINF-UHFFFAOYSA-N	254.738	2.951	70	50	CFIA	in-vitro
CC[C@H](Nc1cc(C2CC(O)C2)nc(N)n1)c1ccccc1	218741985	UOUPNUOMTDHTDJ-RUXDESIVSA-N	298.390	2.860	70	50	CFIA	
Cc1cccc(Br)c1S(=O)(=O)Cl	115075503	VEHWFVLFMUJFDI-UHFFFAOYSA-N	269.547	2.685	70	50	CFIA	
NC[C@H]1CCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1	160372235	DTXBSQKQCRAXPY-OQHXTRMZSA-N	298.308	2.668	70	50	CFIA	
C[C@@H](c1ccc(Cl)cc1)N(C)S(=O)(=O)F	1875374935	KHKDMZQKHYJGMY-ZETCQYMHSA-N	251.710	2.547	70	50	CFIA	
CCCn1ccnc1CN1CCN(C)[C@@H](c2ccccc2)C1	217061577	OMZAGCBHUDUEEA-QGZVFWFLSA-N	298.434	2.782	70	50	CFIA	
CN(Cc1cc2cc(F)ccc2[nH]1)C(=O)c1ccc(N)nc1	218111382	VRRAQOMMRQVDFS-UHFFFAOYSA-N	298.321	2.556	70	50	CFIA	
CCOCCC(=O)N[C@H](CC)c1nc(C)c(C)s1	218190692	LYIMFUYEMDEOLV-LLVKDONJSA-N	270.398	2.754	70	50	CFIA	
O=S(=O)(Cl)c1cc2ccccc2nc1Cl	238566627	HJCMFJJBSFJSFI-UHFFFAOYSA-N	262.117	2.816	70	50	CFIA	
O=C(c1ncc(F)cc1F)N1CCC[C@H]1c1ccccn1	217086848	ZJVHQPVKZPZANW-ZDUSSCGKSA-N	289.285	2.732	70	50	CFIA	
c1ccc(SC[C@@H]2CCN(CCn3ccnc3)C2)cc1	159855997	FPOBHXNAOWBOIN-OAHLLOKOSA-N	287.432	2.997	70	50	CFIA	
CC(C)(C)OC(=O)N1CC[C@H]2[C@H]1CN2Cc1ccccc1	218583143	QYAYEQNJXBSCAW-LSDHHAIUSA-N	288.391	2.880	70	50	CFIA	
CCCCNC(=O)Nc1ccc(S(=O)(=O)Cl)cc1	95698317	NKYBDLFDAQPECU-UHFFFAOYSA-N	290.772	2.536	70	50	CFIA	
Cc1cc(CCCC(=O)N2CCC[C@@H]2CN)c(C)s1	160396952	GJJTXTWEPBLWCT-CQSZACIVSA-N	280.437	2.637	70	50	CFIA	
Cc1cnc([C@H](C)NC(=O)N(C)CC2CCOCC2)s1	159678729	XKGBKAGEZFDEPN-NSHDSACASA-N	297.424	2.581	70	50	CFIA	
CS[C@H](C)CC(=O)N(Cc1ccncc1)C1CC1	160823064	IXIYPSLEZRPRBH-LLVKDONJSA-N	264.394	2.714	70	50	CFIA	
Fc1ccc(F)c(-c2cn[nH]c2[C@@H]2CCCNC2)c1	216967832	OINPEEKRDGLXSB-SECBINFHSA-N	263.291	2.822	70	50	CFIA	
O[C@@H]1[C@H]2CC[C@@H]1CN(C/C=C/c1ccc(F)cc1)C2	217711376	DOGUZJJWIDZUMQ-QWEWQFGXSA-N	261.340	2.542	70	50	CFIA	
O=[N+]([O-])c1c(Cl)cc(S(=O)(=O)Cl)cc1Cl	263624718	SXCNYRLDOYPSCF-UHFFFAOYSA-N	290.511	2.829	70	50	CFIA	
CC(C)c1nnc([C@H](C)NC(=O)CCC(F)(F)F)o1	217722079	VJDNIIWUBMRACM-ZETCQYMHSA-N	279.262	2.713	70	50	CFIA	
Cn1c2ccccc2c2cc(S(=O)(=O)F)ccc21	675065912	SRIASCUXGSBPIF-UHFFFAOYSA-N	263.293	2.990	70	50	CFIA	
Cc1c(Br)cccc1S(=O)(=O)Cl	100012322	LJQINJOCKBNGAJ-UHFFFAOYSA-N	269.547	2.685	70	50	CFIA	
C[SiH](C)c1ccc(Oc2ccc([SiH](C)C)cc2)cc1	216275121	LMGVLQCDVJCSSQ-UHFFFAOYSA-N	286.523	2.866	70	50	CFIA	
Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)C2CCNCC2)C1	161289299	ZFGLEYZQFGUTIU-GDBMZVCRSA-N	286.419	2.699	70	50	CFIA	
CC[C@H](NC(=O)c1ccc(Cl)cc1O)c1ccnn1C	217999460	RSEGHVNXZPZAJF-NSHDSACASA-N	293.754	2.660	70	50	CFIA	
CNC[C@H]1CCCN1C(=O)C[C@H](C)c1ccccc1C	161205348	UZQXMKKIRPWKFN-LSDHHAIUSA-N	274.408	2.699	70	50	CFIA	
CCOc1ncccc1C(=O)N1CCC[C@@H]1c1ccccn1	217070472	JHICOGRMNMPGIJ-OAHLLOKOSA-N	297.358	2.853	70	50	CFIA	
O=S(=O)(Cl)c1cc(F)cc(C(F)(F)F)c1	100006930	LANWEGQCPRKLAI-UHFFFAOYSA-N	262.611	2.772	70	50	CFIA	
O=C(N[C@H]1C[C@@H]2OCC[C@H]12)c1cc2cc(Cl)ccc2[nH]1	218583179	MYNQLAWFBHXKBM-OSMZGAPFSA-N	290.750	2.729	70	50	CFIA	
COc1cc(C)c(Cl)cc1S(=O)(=O)Cl	100000494	BJRJHJZVSWZXIP-UHFFFAOYSA-N	255.122	2.585	70	50	CFIA	
COc1ccnc(N[C@H]2CCO[C@@H](c3ccccc3)C2)n1	160540854	BGIUNZIIMMATQA-UONOGXRCSA-N	285.347	2.817	70	50	CFIA	
O=S(=O)(Cl)c1c(F)cc(F)cc1Br	95676597	LBDIILUAEZRJMW-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	in-vitro
CCOc1cc(C)c(Cl)cc1S(=O)(=O)Cl	100153511	WAQSCJBSCMFRBY-UHFFFAOYSA-N	269.149	2.975	70	50	CFIA	in-vitro
CCCn1ccnc1CNC(=O)c1ccc(CSC)o1	218737004	OLAIUOSNNGUYRX-UHFFFAOYSA-N	293.392	2.679	70	50	CFIA	
CCc1ccc(CNC(=O)Cc2ccc(N(C)C)cc2)nc1	218754300	NPOVFTCICXRROY-UHFFFAOYSA-N	297.402	2.569	70	50	CFIA	
Cc1ccc([C@@H](C)NC(=O)c2cccc(O)c2)cn1	218677025	KDQRXAMZPFGSGI-LLVKDONJSA-N	256.305	2.587	70	50	CFIA	
Cc1ccc([C@H]2CC(=O)Oc3cc4c(cc32)OCO4)o1	217667191	SBOLRJVFKTXTHM-JTQLQIEISA-N	272.256	2.758	70	50	CFIA	biogenic
O=S(=O)(F)c1csc(-c2ccc(F)cc2)n1	675062935	DFIJEDGDYBJQNF-UHFFFAOYSA-N	261.274	2.607	70	50	CFIA	
O=C1C[C@@H](c2ccc(O)cc2)c2cc3c(cc2O1)OCO3	217793271	MYJYRSNMCDQADS-NSHDSACASA-N	284.267	2.562	70	50	CFIA	biogenic
O=C1C[C@H](c2cccc(O)c2)c2cc3c(cc2O1)OCO3	217763031	IIBOPGBJTUJXTD-LLVKDONJSA-N	284.267	2.562	70	50	CFIA	biogenic
Cc1cc(Cl)ccc1OS(=O)(=O)C(F)(F)F	97972479	GECYAQNQPGLIHX-UHFFFAOYSA-N	274.647	2.877	70	50	CFIA	in-vitro
COc1ccc(C(=O)NCCc2ccc(C)s2)o1	218431958	HSYSHEFNSXETES-UHFFFAOYSA-N	265.334	2.631	70	50	CFIA	
COc1cccc(CCC(=O)N(C)C2CCSCC2)c1	218227516	BDKUQHDGBBIEMP-UHFFFAOYSA-N	293.432	2.982	70	50	CFIA	
Cc1ccc(-c2cncc(OS(=O)(=O)F)c2)cc1	1875382795	RTIWTVPYASUQPI-UHFFFAOYSA-N	267.281	2.650	70	50	CFIA	
COC(=O)CCC(=O)N1C[C@H](C)CSc2ccccc21	159606980	DDCKPBIPAZXVGY-NSHDSACASA-N	293.388	2.715	70	50	CFIA	
CCCn1ncnc1[C@@H](C)NC(=O)c1ccc(C)s1	218244219	COIJCWKWWFLCDY-SNVBAGLBSA-N	278.381	2.549	70	50	CFIA	
O=C(CN1CCCCCC1)NCc1ccc2ccccc2n1	217179170	PFZOYKVQPZCYGG-UHFFFAOYSA-N	297.402	2.727	70	50	CFIA	
O=S(=O)(Cl)c1cc(F)c(Br)c(F)c1	59796762	QCESOQYTNNRNNY-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	in-vitro
Nc1cc(Cl)c(S(=O)(=O)Cl)cc1Cl	95698388	BAWYRVMRUXDHTQ-UHFFFAOYSA-N	260.529	2.503	70	50	CFIA	
CC(C)c1nnc([C@@H](C)NC(=O)CCC(F)(F)F)o1	217721986	VJDNIIWUBMRACM-SSDOTTSWSA-N	279.262	2.713	70	50	CFIA	
Cc1cc(S(=O)(=O)F)c(C)cc1Br	675063555	WSJFYZGTSIIJAK-UHFFFAOYSA-N	267.119	2.724	70	50	CFIA	
CC[Si](CC)(CC)OS(=O)(=O)C(F)(F)F	169743153	STMPXDBGVJZCEX-UHFFFAOYSA-N	264.341	2.858	70	50	CFIA	
CC(C)(C)n1ccc(C(=O)NCCc2ccncc2)c1	218459883	LYGVVEHHZMCYOI-UHFFFAOYSA-N	271.364	2.611	70	50	CFIA	
CC(C)c1nc(CN(C)C(=O)Cc2cccnc2)cs1	218451372	LCJVMTGHFZMFIC-UHFFFAOYSA-N	289.404	2.863	70	50	CFIA	
Cc1cc(C(=O)Cl)cc(S(=O)(=O)Cl)c1C	159138145	NLIPMLBJYCPCNV-UHFFFAOYSA-N	267.133	2.610	70	50	CFIA	
Cc1nc2cc(CNC(=O)CCC(F)(F)F)ccc2n1C	217801277	IZJQGKNFWMRYIF-UHFFFAOYSA-N	299.296	2.840	70	50	CFIA	
O=S(=O)(F)CCN1CC2(CCCC2)c2ccccc21	883954256	GCBGAXWKXYPDFW-UHFFFAOYSA-N	283.368	2.618	70	50	CFIA	
CC(C)Cc1nnc(NC(=O)[C@H]2CC2(C)C)s1	160345806	BIMKCRANYCAYLQ-MRVPVSSYSA-N	253.371	2.721	70	50	CFIA	
Cc1cc(S(=O)(=O)Cl)ccc1Br	95707663	JRNDXUKMWFVEIC-UHFFFAOYSA-N	269.547	2.685	70	50	CFIA	in-vitro
CCCC[C@@H]1C(=O)N(C)CCN1C(=O)c1ccc(C)s1	218237688	YBHFZKQXPBCUMD-GFCCVEGCSA-N	294.420	2.530	70	50	CFIA	
Cc1csc(-c2ccc(S(=O)(=O)F)cc2)n1	675066248	FMWJRTYSCKGOBO-UHFFFAOYSA-N	257.311	2.777	70	50	CFIA	
CCc1ccc(S(=O)(=O)Cl)c(Br)c1	100541552	XUPGQGDZDOJARV-UHFFFAOYSA-N	283.574	2.939	70	50	CFIA	
CCOc1ccccc1N(C)Cc1noc(C2CC2)n1	159389336	SIIWZFZBWMAKQB-UHFFFAOYSA-N	273.336	2.982	70	50	CFIA	
C[C@@H](C(=O)NCc1nc(C2CC2)cs1)C1CCOCC1	159769758	OHNAKZNEBYGDRH-SNVBAGLBSA-N	294.420	2.699	70	50	CFIA	
Cc1cc(CCCC(=O)N2CCC[C@H]2CN)c(C)s1	160397090	GJJTXTWEPBLWCT-AWEZNQCLSA-N	280.437	2.637	70	50	CFIA	
C=C(C)C(=O)Oc1c(F)c(F)c(F)c(F)c1F	95681905	NIJWSVFNELSKMF-UHFFFAOYSA-N	252.138	2.864	70	50	CFIA	in-vitro
O=S(=O)(Cl)c1c(F)ccc(Br)c1F	100554300	IYITVCPKVNTTNA-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	
COc1ccc2nc(Cl)ccc2c1S(=O)(=O)Cl	100586565	CMYLPXCZBGSNEL-UHFFFAOYSA-N	292.143	2.824	70	50	CFIA	in-vitro
c1ccc(Oc2ccc([SiH2]c3ccccc3)cc2)cc1	169817688	PIQNJTSZTMNLGC-UHFFFAOYSA-N	276.411	2.599	70	50	CFIA	
O=C(Cc1ccccc1C(F)(F)F)N[C@H]1C[C@@H]2OCC[C@H]12	218204983	SRHNDXLYIOYPMV-WXHSDQCUSA-N	299.292	2.542	70	50	CFIA	
COC[C@H]1CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)C1	218144859	MUZNEYLJXMMKCC-LBPRGKRZSA-N	293.794	2.867	70	50	CFIA	
O=S(=O)(Oc1cccc(C(F)(F)F)c1)C(F)(F)F	100036557	RTVXJTWXYGSQAI-UHFFFAOYSA-N	294.172	2.934	70	50	CFIA	in-vitro
Cc1ccc(-c2cc(CS(=O)(=O)Cl)no2)cc1	725253245	ZWILZIWQHLKDDI-UHFFFAOYSA-N	271.725	2.719	70	50	CFIA	
O=S(=O)(Cl)c1cnc(Cl)cc1C(F)(F)F	334163797	GOEGWLVHRMMXIN-UHFFFAOYSA-N	280.054	2.681	70	50	CFIA	
CCOc1ncccc1C(=O)N1CCC[C@H]1c1ccccn1	217070502	JHICOGRMNMPGIJ-HNNXBMFYSA-N	297.358	2.853	70	50	CFIA	
CC1(C(=O)Nc2cccc(S(=O)(=O)F)c2)CCCC1	460095359	UEROZTZUUIMNLL-UHFFFAOYSA-N	285.340	2.864	70	50	CFIA	
O=C(NCc1ccccn1)c1cc(-n2cccc2)ccc1F	218437395	ZVUKEZQNSPQOBC-UHFFFAOYSA-N	295.317	2.941	70	50	CFIA	
COc1ccc(C)nc1C[C@@H]1CC(=O)N(c2ccccc2)C1	218722831	HEPDORCRSROEDA-CQSZACIVSA-N	296.370	2.994	70	50	CFIA	
O=C(CCN1CCCC1)N1CCC[C@@H](c2ccccc2)C1	217208906	RYPXGLHUSLITQV-QGZVFWFLSA-N	286.419	2.879	70	50	CFIA	
CN(C(=O)c1cc2ccccc2s1)[C@@H](CN)C1CC1	159848909	DYCZVOFAITVZNX-LBPRGKRZSA-N	274.389	2.711	70	50	CFIA	
CCc1nccn1CC(=O)N1CC[C@@H](C2CCCCC2)C1	218484535	GOWLQOIAKRDXEO-OAHLLOKOSA-N	289.423	2.874	70	50	CFIA	
CC1(C)CCc2cc(S(=O)(=O)Cl)ccc2O1	59681344	UUQKIRXYJVLZAJ-UHFFFAOYSA-N	260.742	2.718	70	50	CFIA	in-vitro
CC[C@H](NC(=O)Cc1cccnc1)c1ncccc1C	218378740	OTVLWYOVIGMFDB-AWEZNQCLSA-N	269.348	2.595	70	50	CFIA	
CN(C)c1cccc2c(S(=O)(=O)F)cccc12	85432882	JMHHECQPPFEVMU-UHFFFAOYSA-N	253.298	2.564	70	50	CFIA	in-vitro
Cc1ccc(CCC(=O)N2CCC3(CCNCC3)C2)cc1	218350334	HJNPXXUVRNLUJZ-UHFFFAOYSA-N	286.419	2.530	70	50	CFIA	
Cc1cc(C)c(S(=O)(=O)F)cc1Br	1775954920	XMHUJSGFLFXZKX-UHFFFAOYSA-N	267.119	2.724	70	50	CFIA	
OB(c1ccc(C2CC2)cc1)c1ccc(C2CC2)cc1	217045767	UBBBCHDHQSLHNJ-UHFFFAOYSA-N	262.161	2.539	70	50	CFIA	
CCc1nnc(COc2cccc3c2OC(C)(C)C3)o1	160548245	LHLKUJMZEKXUEK-UHFFFAOYSA-N	274.320	2.925	70	50	CFIA	
CC(C)(C)c1cnn(-c2ccccc2OS(=O)(=O)F)c1	1875374565	WWBHDUVDRYYYAO-UHFFFAOYSA-N	298.339	2.763	70	50	CFIA	
O=C1C[C@@H](c2ccsc2)c2cc3c(cc2O1)OCO3	217887679	JRPJKZQGYBVLEQ-VIFPVBQESA-N	274.297	2.918	70	50	CFIA	biogenic
O=C(Oc1c(F)c(F)c(F)c(F)c1F)C(F)(F)F	100003067	VCQURUZYYSOUHP-UHFFFAOYSA-N	280.070	2.850	70	50	CFIA	in-vitro
Cc1ccc(C[C@H]2CC(=O)N(c3ccccc3)C2)c(N)n1	218442968	UCHZVAIYUJUBHI-ZDUSSCGKSA-N	281.359	2.568	70	50	CFIA	
O=S(=O)(Cl)c1ccc(OC(F)(F)F)cc1	59796757	UHCDBMIOLNKDHG-UHFFFAOYSA-N	260.620	2.513	70	50	CFIA	in-vitro
Cc1ccc(C(F)(F)F)cc1S(=O)(=O)Cl	91301042	XYPIRHQSGNNMOP-UHFFFAOYSA-N	258.648	2.941	70	50	CFIA	
Cc1cccc2sc(C#N)c(S(=O)(=O)F)c12	725344020	CQVMBKTUPXCGQA-UHFFFAOYSA-N	255.295	2.740	70	50	CFIA	
COc1ccc(C(F)(F)F)cc1S(=O)(=O)Cl	101018632	LMOADGGLIGJXFZ-UHFFFAOYSA-N	274.647	2.642	70	50	CFIA	
O=S(=O)(Cl)c1ccc(Oc2cccnc2)cc1	100006228	QUVLZOAPMANZQR-UHFFFAOYSA-N	269.709	2.801	70	50	CFIA	
COc1ccc2sc(=N)n(CCSC)c2c1	217432473	GVGDPBZDCZSUGD-UHFFFAOYSA-N	254.380	2.554	70	50	CFIA	
O=C(CCC1CCOCC1)NCCNC1CCCCCC1	159729809	OYCSETUDHOWKJS-UHFFFAOYSA-N	296.455	2.622	70	50	CFIA	
Cl[Si]1(Cl)c2ccccc2-c2ccccc21	195787901	IQURIBNOAPIFPZ-UHFFFAOYSA-N	251.188	2.701	70	50	CFIA	
Cc1cc(-c2cc(S(=O)(=O)Cl)c(C)s2)on1	100104841	RKMYNUROVBYJJM-UHFFFAOYSA-N	277.754	2.947	70	50	CFIA	in-vitro
O=S(=O)(F)c1cnn(-c2cccc(C(F)(F)F)c2)c1	675063124	IYVQXCYOLDSDHI-UHFFFAOYSA-N	294.229	2.549	70	50	CFIA	
O=C(CC1CCCC1)N[C@@H]1COCC[C@@H]1OCC1CCC1	218143937	GVJWSOXUVQLQGQ-CVEARBPZSA-N	295.423	2.657	70	50	CFIA	
Cc1cc(C[C@H](C)NC(=O)c2ccc3c(c2)CCCC3)n[nH]1	161258483	MXGXDYDYQWAFMQ-LBPRGKRZSA-N	297.402	2.958	70	50	CFIA	
COc1ccnc(CNC(=O)c2sccc2Cl)c1	217721363	VCPILAVBZNYVHK-UHFFFAOYSA-N	282.752	2.735	70	50	CFIA	
COc1ccc(S(=O)(=O)Cl)c(Cl)c1C	536949532	XRPQNOBGOYCADH-UHFFFAOYSA-N	255.122	2.585	70	50	CFIA	
CC(=O)N1CC(Nc2cccc3c2ccn3C(C)C)=CC1=O	218555851	XHOKGJWXEPHCKX-UHFFFAOYSA-N	297.358	2.907	70	50	CFIA	
Clc1ccccc1[SiH](c1ccccc1)c1ccccc1	169817218	RVJAUCIHWLUZAV-UHFFFAOYSA-N	294.857	2.589	70	50	CFIA	
N#Cc1sc2cccc(F)c2c1S(=O)(=O)Cl	725344476	VYRPXHPYSAKSDX-UHFFFAOYSA-N	275.713	2.840	70	50	CFIA	
Cc1ccc2c(S(=O)(=O)F)c(C#N)sc2c1	725344148	ITSDBZKQLFYTOS-UHFFFAOYSA-N	255.295	2.740	70	50	CFIA	
Cc1cc2c(c(=O)o1)[C@H](c1ccc(F)c(F)c1)CC(=O)O2	218496839	JIJYTSUEDRWLEA-VIFPVBQESA-N	292.237	2.667	70	50	CFIA	
O=C(NCCc1ccccn1)c1ccccc1-n1cccc1	218225545	RUNWPGYLXWJMAF-UHFFFAOYSA-N	291.354	2.845	70	50	CFIA	
C[C@H](c1ccncn1)N(C)C(=O)c1ccc(O)c(Cl)c1	217336288	FPWJMWODDLFVBJ-SECBINFHSA-N	291.738	2.669	70	50	CFIA	
C[C@@H](Cc1cnccn1)NC(=O)c1ccc2c(c1)CCCC2	218432174	OZOWSPTYGXIGPE-ZDUSSCGKSA-N	295.386	2.716	70	50	CFIA	
CO[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)CCCc1cccs1)C2	217120201	HLYNXZWAOONGGD-VIKVFOODSA-N	293.432	2.954	70	50	CFIA	
O=S(=O)(F)CCSc1nc2ccccc2s1	59640840	BWJGIUGGRNDYSE-UHFFFAOYSA-N	277.367	2.688	70	50	CFIA	
CCC(=O)N[C@@H](c1cnc2ccccc2c1)C1CC(O)C1	218505257	AZTNVLUYGNXGSW-MKTAYPAQSA-N	284.359	2.573	70	50	CFIA	
c1ccc(SC[C@H]2CCN(CCn3ccnc3)C2)cc1	159856094	FPOBHXNAOWBOIN-HNNXBMFYSA-N	287.432	2.997	70	50	CFIA	
Cc1csc(-c2cccc(OS(=O)(=O)F)c2)n1	1875374214	FVAKLJPJRFSJCQ-UHFFFAOYSA-N	273.310	2.712	70	50	CFIA	
CC(C)c1nc(N(C)C)nc(N2CCCC(C)(C)C2)n1	159728304	FZYQQDRFWAKXEA-UHFFFAOYSA-N	277.416	2.687	70	50	CFIA	
CCOc1cc2c(cc1CN1CCN(C)[C@@H](C)C1)CCC2	217216694	HFGYBFQJBNLYRI-AWEZNQCLSA-N	288.435	2.710	70	50	CFIA	
C[Si](C)(C)[SiH](c1ccccc1)[Si](C)(C)C	169816614	LUYFOVOEKZLCOU-UHFFFAOYSA-N	252.582	2.954	70	50	CFIA	
O=S(=O)(Cl)c1ccc(Oc2ccccn2)cc1	100006222	CXLPHVTZYYDWQX-UHFFFAOYSA-N	269.709	2.801	70	50	CFIA	in-vitro
O=C(NCc1ccccn1)c1ccc(F)c(-n2cccc2)c1	218460045	INODBHSIAOGVTF-UHFFFAOYSA-N	295.317	2.941	70	50	CFIA	
COc1ccc(S(=O)(=O)Cl)c2ccccc12	100000495	AEUOWSIJWYQOJG-UHFFFAOYSA-N	256.710	2.776	70	50	CFIA	
Cc1n[nH]c(C(C)C)c1C(=O)N(C)Cc1ccncc1	159631825	WANQUYVUMRYFFA-UHFFFAOYSA-N	272.352	2.509	70	50	CFIA	
O=C(NCc1cccc(Cl)c1F)[C@H]1CCC[C@H](O)C1	218565897	JJOGJDROLZBTIT-ONGXEEELSA-N	285.746	2.646	70	50	CFIA	
CC(C)CCn1ccc(NC(=O)NCc2cccnc2)n1	159915547	CUSQFJJDOLSKII-UHFFFAOYSA-N	287.367	2.646	70	50	CFIA	
CC[C@@H](NC(=O)c1ccsc1)c1cn2cccnc2n1	217954718	SACKVWMZEPCMSS-LLVKDONJSA-N	286.360	2.672	70	50	CFIA	
CCOC(C)(C)C(=O)NCc1c[nH]nc1-c1ccccc1	218065299	OFGFNUDBWYRQDP-UHFFFAOYSA-N	287.363	2.508	70	50	CFIA	
CCSCCC(=O)NCc1nc2c(C)cccc2[nH]1	160485896	KKYKVJBQRGFUCO-UHFFFAOYSA-N	277.393	2.631	70	50	CFIA	
O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1cnco1	218009241	CCSVXIQFNSFSSN-OAHLLOKOSA-N	299.374	2.632	70	50	CFIA	
Cc1ccnn1CC(=O)N1CCC[C@H](c2ccccc2)C1	217120427	GFUKYCRHFSCRMB-INIZCTEOSA-N	283.375	2.598	70	50	CFIA	
O=S(=O)(OB1C2CCCC1CCC2)C(F)(F)F	169743126	NXHUKDCGEGEZCX-UHFFFAOYSA-N	270.081	2.952	70	50	CFIA	
O=[N+]([O-])c1cccc2cccc(S(=O)(=O)Cl)c12	101362840	CCLNKZZQUZCGSD-UHFFFAOYSA-N	271.681	2.676	70	50	CFIA	
COc1ccc(-c2coc3ccc(OCC(N)=O)cc23)cc1	217749734	NCTHNUJVXJVCMN-UHFFFAOYSA-N	297.310	2.973	70	50	CFIA	biogenic
CC(C)(C)c1nsc(N[C@H]2CC(=O)N(C(C)(C)C)C2)n1	159798447	CLFMRMDQTOMNJV-VIFPVBQESA-N	296.440	2.647	70	50	CFIA	
O=S(=O)(Cl)c1cc(F)cc(F)c1Br	100554226	QVBTYGFVYRMNRU-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	
CC1(C(=O)Nc2ccc(OS(=O)(=O)F)cc2)CC=CC1	1875385497	URPULOIBVRHKHD-UHFFFAOYSA-N	299.323	2.575	70	50	CFIA	
O=C(NCc1ccc2c(c1)CCCO2)[C@@H]1CC=CCC1	218403527	XVNASWWXLRMPNM-CQSZACIVSA-N	271.360	2.984	70	50	CFIA	
Cc1cc(C)c2[nH]c(C(=O)N3CC[C@@H]4CNC[C@@H]43)c(C)c2c1	216949787	SSPBHVZBVCDSBU-HIFRSBDPSA-N	297.402	2.527	70	50	CFIA	
C[C@@H](CNC(=O)CCCCc1ccccc1)n1ccnc1	218020399	GRWHTTFQHFDZLA-HNNXBMFYSA-N	285.391	2.973	70	50	CFIA	
Cc1ccc([C@H](C)NC(=O)c2cccc(O)c2)cn1	218677103	KDQRXAMZPFGSGI-NSHDSACASA-N	256.305	2.587	70	50	CFIA	
O=[N+]([O-])c1cc(S(=O)(=O)Cl)cc(Cl)c1Cl	263623389	HAOFGWYOXWABGI-UHFFFAOYSA-N	290.511	2.829	70	50	CFIA	
CN(C)[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)[C@@H]1C[C@H]1c1ccccc1)C2	217024912	BPWQPBZVYSUMAM-IGKNDFSCSA-N	298.430	2.589	70	50	CFIA	
CCc1ccc(CN2C[C@@H]3CC[C@H](C2)[C@@H]3OC)nc1	217192657	DZFGUWKESBJMFN-FOLVSLTJSA-N	260.381	2.501	70	50	CFIA	
C[C@H](Cc1cccnc1)NC(=O)c1ccn(C(C)(C)C)c1	218249654	XIIZVRHIGATJOT-CYBMUJFWSA-N	285.391	2.999	70	50	CFIA	
O=C(c1n[nH]c2c1CCC2)N1CCCC[C@H]1c1cccnc1	218122580	KOTKCADYCFPKDE-HNNXBMFYSA-N	296.374	2.661	70	50	CFIA	biogenic
O=S(=O)(Cl)c1ccc(Oc2ccccc2)nc1	95681623	AHTIUBWJNYRYLG-UHFFFAOYSA-N	269.709	2.801	70	50	CFIA	
O=S(=O)(Cl)c1cc(F)ccc1Br	100014563	JUJFSUADOZWKSR-UHFFFAOYSA-N	273.510	2.516	70	50	CFIA	in-vitro
O=C(O)c1cc(S(=O)(=O)Cl)c(Cl)cc1Cl	95847880	MPUNAIYDVXJQBJ-UHFFFAOYSA-N	289.523	2.619	70	50	CFIA	in-vitro
O=S(=O)(Cl)c1c(O)cc(Cl)cc1Cl	196724233	UJCFBKSTQLRHGB-UHFFFAOYSA-N	261.513	2.627	70	50	CFIA	
C[C@@H](Br)c1ccc(S(=O)(=O)F)cc1	100970936	AOCHGMSBTDYWMU-ZCFIWIBFSA-N	267.119	2.801	70	50	CFIA	
CC1(C)C[C@H]1C(=O)NC1CCN(C2CCCC2)CC1	160955062	NOEXGNGDKIWVJD-AWEZNQCLSA-N	264.413	2.556	70	50	CFIA	
CNc1nc(C(=O)N2CCC[C@@H]2c2ccccn2)cs1	216927796	KBQVYASJPQRKKV-GFCCVEGCSA-N	288.376	2.557	70	50	CFIA	
Cc1c[nH]c([C@@H](C)NC(=O)c2ccc(OC(F)F)cc2)n1	218638672	VHHXPKMFPUSHJG-SECBINFHSA-N	295.289	2.811	70	50	CFIA	
COc1cc(CN2CC[C@H](N)C2)ccc1OCC=C(C)C	217555652	RVYAFZFUZAGXBQ-HNNXBMFYSA-N	290.407	2.573	70	50	CFIA	
CC(C)[C@@H](NC(=O)Cc1ccsc1)c1nccn1C	218655356	TXBMJHPFZZCALI-CYBMUJFWSA-N	277.393	2.538	70	50	CFIA	
CO[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)c1sccc1C)C2	217174872	WUSSLUWCYLRXAR-GDNZZTSVSA-N	265.378	2.554	70	50	CFIA	
CC(C)c1nc(NC(=O)CCc2c[nH]c3ccccc23)n[nH]1	218147066	ADDYKXQIYVJDLE-UHFFFAOYSA-N	297.362	2.981	70	50	CFIA	
CC(C)(C)c1cc(C(=O)O)cc(S(=O)(=O)Cl)c1	101436947	USJBOBGYZZUISZ-UHFFFAOYSA-N	276.741	2.610	70	50	CFIA	
O=S(=O)(Cl)Cc1cccc(C(F)(F)F)c1	95749465	WIGCBGFBBRJTLS-UHFFFAOYSA-N	258.648	2.774	70	50	CFIA	in-vitro
O=C(CCCCc1ccccc1)N1C[C@@H]2CC[C@H](C1)[C@@H]2O	217400388	GDQYOFJCZOXNKF-VQFNDLOPSA-N	287.403	2.629	70	50	CFIA	
O=C1C[C@@H](c2cccc(O)c2)c2cc3c(cc2O1)OCO3	217762954	IIBOPGBJTUJXTD-NSHDSACASA-N	284.267	2.562	70	50	CFIA	biogenic
CO[C@@H](C(=O)Nc1cc(C2CC2)nc(C)n1)c1ccccc1	160099526	CYILNFCZKNTRIR-MRXNPFEDSA-N	297.358	2.989	70	50	CFIA	
Cc1cc(C)c(B(O)c2c(C)cc(C)cc2C)c(C)c1	169744551	OTYVTANMHIUXBQ-UHFFFAOYSA-N	266.193	2.635	70	50	CFIA	
CC(C)(C)OC(=O)N1CC[C@H]2[C@@H]1CN2Cc1ccccc1	218583070	QYAYEQNJXBSCAW-GJZGRUSLSA-N	288.391	2.880	70	50	CFIA	
CNC(=O)c1cc(F)ccc1OCc1ccccc1	217046110	PVJWFXTWMPZQMM-UHFFFAOYSA-N	259.280	2.764	70	50	CFIA	
CC(C)[C@H]1OCC[C@@H]1CN[C@@H](C)CC1CCOCC1	160909705	LYOGRXREQRWXPR-NUEKZKHPSA-N	269.429	2.842	70	50	CFIA	
CC(C)(C)c1ccc(OS(=O)(=O)F)c(-n2cccn2)c1	1875374273	IASRABSHMJHMSO-UHFFFAOYSA-N	298.339	2.763	70	50	CFIA	
CO[C@]1(C)C[C@@H](OC(=O)c2cc(C(C)C)n(C)n2)C1(C)C	159736767	RLKNZVAJMVGCBP-CZUORRHYSA-N	294.395	2.904	70	50	CFIA	
Cc1ccc2[nH]c([C@@H](C)NC(=O)Cc3cc(C)no3)nc2c1	217884682	UFHYJKAZQPMOHU-LLVKDONJSA-N	298.346	2.588	70	50	CFIA	
O=C(O)c1cc(S(=O)(=O)Cl)cc(Cl)c1Cl	100057731	XXGZTPVQCLURSV-UHFFFAOYSA-N	289.523	2.619	70	50	CFIA	
Cc1cc(S(=O)(=O)F)c(F)cc1Br	536952027	AFKNMOOPRSSRDE-UHFFFAOYSA-N	271.082	2.555	70	50	CFIA	
COC[C@H]1CCN(C(=O)CCCc2ccc(OC)cc2)C1	218595056	QOGNPQVBFRQUDP-HNNXBMFYSA-N	291.391	2.513	70	50	CFIA	
O=C1C[C@@H](c2ccccc2)c2cc3c(cc2O1)OCO3	217757897	XQTUSQJDXAPXCE-NSHDSACASA-N	268.268	2.856	70	50	CFIA	biogenic
O=[N+]([O-])c1c(S(=O)(=O)Cl)ccc(Cl)c1Cl	263622814	BDDMXUZHDZIZBY-UHFFFAOYSA-N	290.511	2.829	70	50	CFIA	
Cc1cc(C)c(CNC(=O)c2cc(C)c(O)c(C)c2)cn1	218300656	XWLXHWUFUNHDLS-UHFFFAOYSA-N	284.359	2.951	70	50	CFIA	
CN(C(=O)[C@H]1CC=CCC1)c1ccc2c(c1)OCO2	160141663	QDROMXUZGFWPQH-NSHDSACASA-N	259.305	2.734	70	50	CFIA	
O=C(Nc1ccccc1)c1ccc([B-](F)(F)F)cc1	169746050	NQXKIKRXQSKKGO-UHFFFAOYSA-N	264.035	2.993	70	50	CFIA	in-vitro
CC(C)[C@H](NC(=O)C1CC1)c1nc2ccccc2n1C	218123486	PQGJFKXFMAMJMD-AWEZNQCLSA-N	271.364	2.797	70	50	CFIA	
CC(=O)c1ccc2c(c1O)[C@H](c1ccco1)CC(=O)O2	217832653	STEHKNKTOFLZBV-JTQLQIEISA-N	272.256	2.629	70	50	CFIA	biogenic
Cc1ccccc1CNC(=O)N(CCO)Cc1ccccc1	217313770	GIIOKECVLWLTFY-UHFFFAOYSA-N	298.386	2.699	70	50	CFIA	
COC[C@H](NC(=O)CCc1ccccc1C)c1ccccn1	218353376	GAIZGQNALMJCIB-KRWDZBQOSA-N	298.386	2.827	70	50	CFIA	
Cc1ccc(C)c([C@H](C)N(C)C(=O)[C@@H]2CCCNC2)c1	161308143	PJQWVVFVTDYXKM-LSDHHAIUSA-N	274.408	2.822	70	50	CFIA	
Cc1ccc(Br)c(S(=O)(=O)Cl)c1	59059429	ZFCDMNSVQJUZTG-UHFFFAOYSA-N	269.547	2.685	70	50	CFIA	in-vitro
CSc1cccc(CN2C[C@@H]3CC[C@H](C2)[C@@H]3O)c1	216961020	VYLUFFPEVUAAJB-NHAGDIPZSA-N	263.406	2.611	70	50	CFIA	
O=S(=O)(F)c1cc2cc(Br)ccc2o1	1857785076	KKTWXMKKQPYWHP-UHFFFAOYSA-N	279.086	2.854	70	50	CFIA	
CC[C@@H](NC(=O)c1ccc(Cl)cc1O)c1ccnn1C	217999371	RSEGHVNXZPZAJF-LLVKDONJSA-N	293.754	2.660	70	50	CFIA	
N#Cc1sc2cccc(F)c2c1S(=O)(=O)F	725344298	OGVZAGKUVMYNQO-UHFFFAOYSA-N	259.258	2.570	70	50	CFIA	
CC(C)(C)OC(=O)N1CCC(OC[B-](F)(F)F)CC1	198026154	MSTWQXGLPXPFTP-UHFFFAOYSA-N	282.091	2.789	70	50	CFIA	in-vitro
O=S(=O)(Cl)c1ncsc1-c1ccccc1	1536220371	BAFWOMVYNLQOEW-UHFFFAOYSA-N	259.739	2.738	70	50	CFIA	
Cc1occc1C(=O)NC[C@@H]1CCCN(c2ccccn2)C1	218652907	CJNNVETUELDZRQ-AWEZNQCLSA-N	299.374	2.629	70	50	CFIA	
COc1ccnc(N[C@@H]2CCO[C@H](c3ccccc3)C2)n1	160540489	BGIUNZIIMMATQA-KGLIPLIRSA-N	285.347	2.817	70	50	CFIA	
CC(C)[C@H](NC(=O)Cc1ccsc1)c1nccn1C	218655425	TXBMJHPFZZCALI-ZDUSSCGKSA-N	277.393	2.538	70	50	CFIA	
Cc1nnc(CCNC(=O)c2cc3ccccc3o2)s1	217138740	XWKLBIIAFPNDPT-UHFFFAOYSA-N	287.344	2.565	70	50	CFIA	
F[B-](F)(F)COCCOCCOCc1ccccc1	228896992	SHULEAPAZMJCHG-UHFFFAOYSA-N	277.071	2.623	70	50	CFIA	
O=C1C[C@@H](c2ccccc2F)c2cc3c(cc2O1)OCO3	218276462	YFPHRQPXMWPMSN-JTQLQIEISA-N	286.258	2.995	70	50	CFIA	
Cc1sc(Cl)nc1C(=O)NCCCOC(C)C	218350638	WZMQXDGMONGNHV-UHFFFAOYSA-N	276.789	2.650	70	50	CFIA	
COC(=O)CCCC(=O)Nc1c(F)cc(Cl)cc1F	159899376	VETHJJNAZRLDBE-UHFFFAOYSA-N	291.681	2.900	70	50	CFIA	
O=S(=O)(Cl)c1ccc(F)c(C(F)(F)F)c1F	100553577	HTSQOQFIYXNWGL-UHFFFAOYSA-N	280.601	2.911	70	50	CFIA	
O=S(=O)(F)CCSc1ccc(Cl)cc1	100295895	JKJGNKTXUOCZPK-UHFFFAOYSA-N	254.735	2.731	70	50	CFIA	
CCCOc1ccccc1C(=O)NC[C@@H]1CCCOC1	218532478	MRJHTCHMOYZYEE-ZDUSSCGKSA-N	277.364	2.632	70	50	CFIA	
O=S(=O)(F)c1ccc(Br)cc1Cl	215883631	VHKMFTSOYSGAJW-UHFFFAOYSA-N	273.510	2.761	70	50	CFIA	
O=C(N[C@@H]1C[C@@H]2OCC[C@@H]21)c1ccc(C(F)(F)F)cc1	217043399	JVIFEZPPTZHEHD-UTUOFQBUSA-N	285.265	2.613	70	50	CFIA	
Cc1ccccc1[C@@H]1C[C@@H](C)N(C(=O)[C@@H]2CCCNC2)C1	161293054	MXVQTTPSDPQOQW-BZUAXINKSA-N	286.419	2.699	70	50	CFIA	
Cc1cc(F)c(Br)cc1S(=O)(=O)F	238853751	KRNQOTGDSCXZKJ-UHFFFAOYSA-N	271.082	2.555	70	50	CFIA	
Cc1csc(CCCNC(=O)c2ccnn2C(C)C)n1	160756545	OIPJVEVOQKUKGJ-UHFFFAOYSA-N	292.408	2.592	70	50	CFIA	
Clc1ccc([SiH](c2ccccc2)c2ccccc2)cc1	169817131	MHSHAEXCPBUGDM-UHFFFAOYSA-N	294.857	2.589	70	50	CFIA	
COc1ccnc(N[C@H]2CCO[C@H](c3ccccc3)C2)n1	160540617	BGIUNZIIMMATQA-KBPBESRZSA-N	285.347	2.817	70	50	CFIA	
Cc1cc(C)cc(OS(=O)(=O)C(F)(F)F)c1	140491953	AKQLMFGQYJCFAN-UHFFFAOYSA-N	254.229	2.532	70	50	CFIA	
O=S(=O)(Cl)Cc1cc(-c2ccc(F)cc2)no1	59530742	YRFXJTPAQIOFIG-UHFFFAOYSA-N	275.688	2.549	70	50	CFIA	
Cc1cc(C(=O)N[C@@H](C)c2nncn2C(C)C)ccc1F	218556381	VMAZTCJOMFDSEV-NSHDSACASA-N	290.342	2.798	70	50	CFIA	
O=C(C1CCC1)N1C[C@H]2CC[C@H]1CN(Cc1ccccc1)C2	216785745	AWXJYPZIRUCADE-WMZOPIPTSA-N	298.430	2.910	70	50	CFIA	
COC[C@@H]1CCN(C(=O)C2(c3ccc(Cl)cc3)CC2)C1	218144781	MUZNEYLJXMMKCC-GFCCVEGCSA-N	293.794	2.867	70	50	CFIA	
O=S(=O)(F)c1ccc(Cl)c(Br)c1	238854954	PWAGHRFFGYTHSY-UHFFFAOYSA-N	273.510	2.761	70	50	CFIA	
O=C([C@H]1C[C@@H]1c1ccccc1)N1CCC(c2ncc[nH]2)CC1	216972639	LZRUWSURAPUKDU-CVEARBPZSA-N	295.386	2.919	70	50	CFIA	
Cl[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169743033	MNKYQPOFRKPUAE-UHFFFAOYSA-N	294.857	2.892	70	50	CFIA	
CCCn1ncc(CN2CCN(C3CCCC3)CC2)c1C	218041251	ZUTIWYTZFQIUCN-UHFFFAOYSA-N	290.455	2.662	70	50	CFIA	
CCSCCC(=O)N1CCN(C)[C@H](c2ccccc2)C1	218241411	QTQOCSKOTADNHX-HNNXBMFYSA-N	292.448	2.645	70	50	CFIA	
O=C(NCCc1cn[nH]c1)c1c(Cl)cccc1Cl	217047331	DOLMMACHPDZSKT-UHFFFAOYSA-N	284.146	2.689	70	50	CFIA	
Cc1ccc(CN2C[C@@H]3CC[C@H](C2)C(=O)N3CC2CC2)cc1	216670929	IKIXHTWURDUWEW-MSOLQXFVSA-N	298.430	2.828	70	50	CFIA	
O=S(=O)(Oc1c(F)cccc1Cl)C(F)(F)F	97972477	PJRCZVCEJOPHIY-UHFFFAOYSA-N	278.610	2.708	70	50	CFIA	in-vitro
CN(C)[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)c1ccc3[nH]ccc3c1)C2	217442364	DMRNYCCBSKFHLE-QLPKVWCKSA-N	297.402	2.580	70	50	CFIA	
Cc1ccc([C@H](C)NCC(=O)NCC(F)(F)F)c(C)c1	160591796	PQZBXLOKNAEZHA-NSHDSACASA-N	288.313	2.633	70	50	CFIA	
Cc1nnc(CCNC(=O)c2ccc(Cl)s2)s1	217055919	GMZFEBWDXNYSCR-UHFFFAOYSA-N	287.797	2.534	70	50	CFIA	
N#Cc1ccc(Oc2ccc(OS(=O)(=O)F)cc2)cc1	1875374418	PCFAXWOLSXDQJA-UHFFFAOYSA-N	293.275	2.944	70	50	CFIA	
CCCn1ccnc1CNC(=O)c1ccc(Cl)cc1	218529427	NEEHAVNBYGYWLA-UHFFFAOYSA-N	277.755	2.877	70	50	CFIA	
Cc1cc(-c2cccnc2)ccc1OS(=O)(=O)F	1875374228	GGDVPTDYBCVRFN-UHFFFAOYSA-N	267.281	2.650	70	50	CFIA	
O=S(=O)(F)C1=Cc2ccc(OC(F)F)cc2CC1	238851171	FQNSQYORLMNXDM-UHFFFAOYSA-N	278.251	2.874	70	50	CFIA	
CC(C)Oc1ccc(Br)cc1S(=O)(=O)F	1857780352	SPXGYOGGQPRXOU-UHFFFAOYSA-N	297.145	2.895	70	50	CFIA	
F[Si](c1ccccc1)(c1ccccc1)c1ccccc1	169748307	UBGXLEFOIVWVRP-UHFFFAOYSA-N	278.402	2.623	70	50	CFIA	
Cc1cc(C)c(CNC(=O)CSc2ccncc2)cn1	218377248	JQJBTGQTOWLWSL-UHFFFAOYSA-N	287.388	2.502	70	50	CFIA	
C[C@H](CNC(=O)CCCCc1ccccc1)n1ccnc1	218020487	GRWHTTFQHFDZLA-OAHLLOKOSA-N	285.391	2.973	70	50	CFIA	
CNC[C@@H]1CCCN1C(=O)c1ccc(-c2ccccc2)n1C	161322858	HPJFKLWOMDHGHE-HNNXBMFYSA-N	297.402	2.516	70	50	CFIA	
O=S(=O)(F)Oc1ccc(CN2CCCC2)c(Cl)c1	1875374493	SYMONXFWCAQNGE-UHFFFAOYSA-N	293.747	2.529	70	50	CFIA	
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)[C@@H]2CCCNC2)C1	161292824	MXVQTTPSDPQOQW-ARFHVFGLSA-N	286.419	2.699	70	50	CFIA	
C[C@H](C(=O)NCc1nc(C2CC2)cs1)C1CCOCC1	159769624	OHNAKZNEBYGDRH-JTQLQIEISA-N	294.420	2.699	70	50	CFIA	
C[C@@H]1CCN(c2ccnc3c(F)cc(F)cc23)C[C@@H]1O	160261523	DDCJDGWNXSHFEN-OTYXRUKQSA-N	278.302	2.720	70	50	CFIA	
O=S(=O)(Cl)c1ccc(-c2ccccc2)nc1	100009648	XXAIRWVPDAMXOX-UHFFFAOYSA-N	253.710	2.676	70	50	CFIA	
CCC(C)(C)C(=O)N[C@@H]1CCN(c2ccccc2OC)C1	161199747	HPQOBXJSONIZBS-CYBMUJFWSA-N	290.407	2.826	70	50	CFIA	
Nc1ccc(OS(=O)(=O)F)c(-c2ccccc2)c1	1857779895	XWLOSHSPSRGHPC-UHFFFAOYSA-N	267.281	2.529	70	50	CFIA	
F[B-](F)(F)c1c(C(F)(F)F)ccnc1Br	170177700	DIVCUPNZAUCGFD-UHFFFAOYSA-N	292.793	2.917	70	50	CFIA	
CN(Cc1ccccc1-n1cccn1)C(=O)c1ccoc1	218363589	OCBSLHKEEOUBPY-UHFFFAOYSA-N	281.315	2.738	70	50	CFIA	
O=S(=O)(F)c1ccc(Oc2cccnc2)cc1	675064624	NJUQQJDWYOKGCW-UHFFFAOYSA-N	253.254	2.532	70	50	CFIA	
Cc1cc(Cl)ccc1C(=O)NCC1CCN(C)CC1	159905487	FGHBJFLVWLGJCX-UHFFFAOYSA-N	280.799	2.720	70	50	CFIA	
N#Cc1ccc(-c2ccc(OS(=O)(=O)F)cc2)cc1	1875375873	QVYVBVXSUMEGMA-UHFFFAOYSA-N	277.276	2.818	70	50	CFIA	
Cc1cc(CNC(=O)c2ccc(N3CCCC3)cc2)ccn1	218382120	CEHNVSBROAZLGD-UHFFFAOYSA-N	295.386	2.920	70	50	CFIA	
Cc1ccc(F)c(C(=O)N[C@H]2C[C@@H]3OCC[C@H]23)c1Cl	217992868	QEQYOROYNUXJQY-MIMYLULJSA-N	283.730	2.695	70	50	CFIA	
O[C@@H]1[C@H]2CC[C@@H]1CN(Cc1ccc3cc(F)ccc3n1)C2	217441050	FETARAXTZWSIPK-LAQFHYBYSA-N	286.350	2.577	70	50	CFIA	
Cc1ccc([C@H](C)NC(=O)Cc2ccsc2)nc1	218073673	NVGSGVPITDYAJO-NSHDSACASA-N	260.362	2.871	70	50	CFIA	
COc1cc(CN2CC[C@@H](N)C2)ccc1OCC=C(C)C	217555555	RVYAFZFUZAGXBQ-OAHLLOKOSA-N	290.407	2.573	70	50	CFIA	
Cc1cc(Br)c(S(=O)(=O)Cl)cc1C	100153470	LOSWVTPOIIAILQ-UHFFFAOYSA-N	283.574	2.993	70	50	CFIA	
O=C1C[C@H](c2ccsc2)c2cc3c(cc2O1)OCO3	217887761	JRPJKZQGYBVLEQ-SECBINFHSA-N	274.297	2.918	70	50	CFIA	biogenic
Cc1nc(NC(=O)Cc2ccc(F)cc2)cc(C2CC2)n1	160281408	QJBMKGJJGXPWQR-UHFFFAOYSA-N	285.322	2.983	70	50	CFIA	
C[C@H](NC(=O)c1cc[nH]c1)c1ccccc1-n1cccn1	159704069	APLKTRWRPRTRSC-LBPRGKRZSA-N	280.331	2.691	70	50	CFIA	
CCc1nccc(CN2CCN(C)[C@@H](c3ccccc3)C2)n1	217446765	OBKXHQJKOIZEBV-QGZVFWFLSA-N	296.418	2.528	70	50	CFIA	
CC[C@H](NC(=O)C(=O)c1ccco1)c1nc(C)c(C)s1	218010822	CEMVNHJISYBWOT-JTQLQIEISA-N	292.360	2.803	70	50	CFIA	
C[C@H]1CN(Cc2ccc3ccn(C)c3c2)C[C@@H](C)O1	218677979	QTHZHGDKFXKKLH-BETUJISGSA-N	258.365	2.788	70	50	CFIA	
Cc1noc(C)c1-c1ccc(S(=O)(=O)Cl)s1	100294210	HNBKVHRJMPOBKY-UHFFFAOYSA-N	277.754	2.947	70	50	CFIA	in-vitro
CC(C)NC(=O)NOCc1ccc(C(F)(F)F)cc1	160975812	QGRXNIKIPACYBS-UHFFFAOYSA-N	276.258	2.845	70	50	CFIA	
CC(C)(C)c1ccc(S(=O)(=O)F)cc1[N+](=O)[O-]	101014019	NJWWTBFXWQPIJJ-UHFFFAOYSA-N	261.274	2.551	70	50	CFIA	
COc1ccc(F)cc1C(=O)N[C@H](C)Cc1cccnc1	217897496	IUFUVNBVKLZPQA-LLVKDONJSA-N	288.322	2.590	70	50	CFIA	
O=[N+]([O-])c1ccc(S(=O)(=O)Cl)cc1C(F)(F)F	95676650	LJQUNSRHHHYXEW-UHFFFAOYSA-N	289.618	2.541	70	50	CFIA	
NC[C@@H]1CCCN1C(=O)/C=C/c1ccc(C(F)(F)F)cc1	160372362	DTXBSQKQCRAXPY-LJLILKBBSA-N	298.308	2.668	70	50	CFIA	
CC(C)c1nc(CCN(C)C(=O)[C@H]2CC=CCC2)no1	218308675	BPUVJKFDSPOQOY-LBPRGKRZSA-N	277.368	2.550	70	50	CFIA	
O=C(CCc1cccnc1)NCc1ccc2c(c1)CCCO2	218361239	ORMFEMOPWLBIAH-UHFFFAOYSA-N	296.370	2.656	70	50	CFIA	
Cc1cc(-c2ccc(S(=O)(=O)Cl)s2)on1	100104735	KYTGBJPEUYAGNH-UHFFFAOYSA-N	263.727	2.639	70	50	CFIA	in-vitro
CC(C)(C)c1ccc2c(c1)CCN(S(=O)(=O)F)C2	1875373469	BUHDRZDHAFZAMH-UHFFFAOYSA-N	271.357	2.557	70	50	CFIA	
CC(C)(C)c1ccc2c(c1)CN(S(=O)(=O)F)CC2	1875375224	VSVDLMYSQDOMAY-UHFFFAOYSA-N	271.357	2.557	70	50	CFIA	
Cc1ccc(S(=O)(=O)Cl)cc1Br	100650200	WAABTFILMSXGKZ-UHFFFAOYSA-N	269.547	2.685	70	50	CFIA	in-vitro
CCCN(Cc1ccccc1F)C[C@@H]1[C@H]2CNC[C@H]21	217134871	FAAWSZYCGJNCQX-FICVDOATSA-N	262.372	2.503	70	50	CFIA	
Cc1nc(C(=O)N2CC[C@](C)(O)[C@H](CC(C)C)C2)cs1	216911919	NWTSGSUDWGDWSM-DOMZBBRYSA-N	296.436	2.711	70	50	CFIA	
Cc1noc2nc3c(c(C(=O)NC4CCCC4)c12)CCC3	218280089	DCGQZKWZCGMQNK-UHFFFAOYSA-N	285.347	2.692	70	50	CFIA	
Cc1coc(-c2ccc(C)c(S(=O)(=O)F)c2)n1	675066593	ODZXBNJYQPLVBJ-UHFFFAOYSA-N	255.270	2.617	70	50	CFIA	
O=S(=O)(Cl)c1ccc(F)c(Br)c1F	100556247	PXIPSUBAGXNJEP-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	
Cc1cccc(C(=O)N[C@H](c2nccn2C)C(C)C)c1O	218465131	RHABGNALFAGAOC-ZDUSSCGKSA-N	287.363	2.561	70	50	CFIA	
O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1cnco1	218009155	CCSVXIQFNSFSSN-HNNXBMFYSA-N	299.374	2.632	70	50	CFIA	
O=S(=O)(Cl)c1cc(Cl)cc(Cl)c1O	95736066	KXFQRJNVGBIDHA-UHFFFAOYSA-N	261.513	2.627	70	50	CFIA	in-vitro
O=S(=O)(F)Oc1cccc(-c2ccccc2)c1	1875390105	YTDRFCSTZIHPPI-UHFFFAOYSA-N	252.266	2.947	70	50	CFIA	
Cc1occc1C(=O)NC[C@H]1CCCN(c2ccccn2)C1	218652986	CJNNVETUELDZRQ-CQSZACIVSA-N	299.374	2.629	70	50	CFIA	
CCN(C)Cc1cnc(NCc2ccccc2)nc1	218309835	AISGXWHOGFANFR-UHFFFAOYSA-N	256.353	2.540	70	50	CFIA	
CSCc1ccc(C(=O)NCc2c(C)noc2C)o1	218336538	VWQVNTOOJLQCSX-UHFFFAOYSA-N	280.349	2.677	70	50	CFIA	
Cc1cccc(NC(=O)CC2(n3cccc3)CCOCC2)n1	218239782	RWCRNJQJXMWXFC-UHFFFAOYSA-N	299.374	2.726	70	50	CFIA	
CCCOc1ccc(C(=O)N2CCCO[C@@H](C)C2)cc1	218694492	DIGUMRFPWWXOEV-ZDUSSCGKSA-N	277.364	2.726	70	50	CFIA	
COc1ccc(S(=O)(=O)Cl)cc1C(C)(C)C	59681369	LJTKLMIMDSOBTG-UHFFFAOYSA-N	262.758	2.920	70	50	CFIA	
O=C(c1ccncc1F)N1CCCC[C@H]1c1ccccn1	216974683	SCZYARRHMOGQFK-HNNXBMFYSA-N	285.322	2.983	70	50	CFIA	
CC(C)(C)OC(=O)Nc1ccc(S(=O)(=O)Cl)cc1	100007576	XUKQJXYLFMTDNU-UHFFFAOYSA-N	291.756	2.961	70	50	CFIA	
CSCC(=O)N(C)Cc1cccc2cnccc12	218413698	PMTXQVZCCQINKC-UHFFFAOYSA-N	260.362	2.556	70	50	CFIA	
Cc1cc(C)c2c(CC(=O)N[C@H]3C[C@@H]4OCC[C@H]34)coc2c1	218733338	ZNJYVTRFCRADSD-ILXRZTDVSA-N	299.370	2.886	70	50	CFIA	
O=S(=O)(Cl)c1cc(F)cc(Br)c1	91297127	HZJBQCUMWMMHMK-UHFFFAOYSA-N	273.510	2.516	70	50	CFIA	
Cc1cc(CC(=O)N2CCC[C@H](c3ccccc3)C2)on1	216958842	VQWJEIFIICQXJM-HNNXBMFYSA-N	284.359	2.932	70	50	CFIA	
O=S(=O)(F)c1cc(Br)cc2cccnc12	675064950	WCLQMWPTVPNZNM-UHFFFAOYSA-N	290.113	2.656	70	50	CFIA	
Cc1cc(Br)ccc1S(=O)(=O)Cl	59796793	KNBSFUSBZNMAKU-UHFFFAOYSA-N	269.547	2.685	70	50	CFIA	
O=S(=O)(Oc1ccc(Cl)cc1)C(F)(F)F	100041763	NIIJLHLBNABUFL-UHFFFAOYSA-N	260.620	2.568	70	50	CFIA	
COc1ccc(Br)c([B-](F)(F)F)c1	170011617	YCCGFVNBWBTPCW-UHFFFAOYSA-N	253.834	2.512	70	50	CFIA	
CC(C)n1cc2cc(NC(=O)Nc3ccn(C)n3)ccc2n1	161247270	VLYXMTPDTHINEB-UHFFFAOYSA-N	298.350	2.995	70	50	CFIA	
Nc1ccnc(NCC2C3CC4CC(C3)CC2C4)n1	217153064	JCRNKIBHDRBNBE-UHFFFAOYSA-N	258.369	2.543	70	50	CFIA	
Cc1ccc(C)c([C@@H](C)N(C)C(=O)[C@H]2CCCNC2)c1	161308265	PJQWVVFVTDYXKM-CABCVRRESA-N	274.408	2.822	70	50	CFIA	
O=C(Nc1ccccc1)c1cccc([B-](F)(F)F)c1	169746119	SZBBHCFERPSFLF-UHFFFAOYSA-N	264.035	2.993	70	50	CFIA	
O=[N+]([O-])c1ccc(Cl)c(Cl)c1S(=O)(=O)Cl	166775059	LISQBNWNPJZAGZ-UHFFFAOYSA-N	290.511	2.829	70	50	CFIA	
Cc1ccc(Cl)c(C(=O)N2CC(N3CCCCC3)C2)c1	218257948	KCWJFFUFEAITJT-UHFFFAOYSA-N	292.810	2.959	70	50	CFIA	
O=S(=O)(Cl)c1cccc2c(Cl)nccc12	72399595	LAFGPNHTRJDGQR-UHFFFAOYSA-N	262.117	2.816	70	50	CFIA	in-vitro
Cc1cc2c(N[C@@H]3C[C@@H]4OCC[C@@H]43)ncnc2s1	217118461	HKCUFDFUZQIQIR-IEBDPFPHSA-N	261.350	2.589	70	50	CFIA	
O=S(=O)(Cl)Cc1ccccc1Br	95696945	RDRCWHIGMBAULL-UHFFFAOYSA-N	269.547	2.518	70	50	CFIA	
C[C@H](c1cccc(Cl)c1)N(C)S(=O)(=O)F	1875368449	ROQUQAKCAPZMNW-SSDOTTSWSA-N	251.710	2.547	70	50	CFIA	
O=S(=O)(Cl)c1c(F)ccc(F)c1Br	100554248	ROMYIGVWGCJGKT-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	
Cc1cnc([C@@H](C)NC(=O)N(C)CC2CCOCC2)s1	159678593	XKGBKAGEZFDEPN-LLVKDONJSA-N	297.424	2.581	70	50	CFIA	
Cc1ccc([C@@H](C)NC(=O)Cc2ccsc2)nc1	218073587	NVGSGVPITDYAJO-LLVKDONJSA-N	260.362	2.871	70	50	CFIA	
CC[C@@H](CNC(=O)NO[C@H]1CCCCO1)c1ccccc1	161371473	KRPQHKRWOUUOAB-ZFWWWQNUSA-N	292.379	2.938	70	50	CFIA	
O=C(NC[C@H]1CCCCO1)c1ccc(N2CCCC2)cc1	217186008	UCAHHTRKTHYSBT-MRXNPFEDSA-N	288.391	2.586	70	50	CFIA	
Cc1noc(C)c1-c1ccc(S(=O)(=O)Cl)cc1	100293725	QJYNNCTYXNVRBN-UHFFFAOYSA-N	271.725	2.886	70	50	CFIA	
CC(C)(C)c1nsc(N[C@@H]2CC(=O)N(C(C)(C)C)C2)n1	159798318	CLFMRMDQTOMNJV-SECBINFHSA-N	296.440	2.647	70	50	CFIA	
C[C@@H](c1ccncn1)N(C)C(=O)c1ccc(O)c(Cl)c1	217336197	FPWJMWODDLFVBJ-VIFPVBQESA-N	291.738	2.669	70	50	CFIA	
CC(C)(C)[Si](C)(C)OS(=O)(=O)C(F)(F)F	169743091	WLLIXJBWWFGEHT-UHFFFAOYSA-N	264.341	2.858	70	50	CFIA	in-vitro
O=S(=O)(F)c1ccc2nc(Cl)c(Cl)nc2c1	238852907	HUUUFOBCERBECP-UHFFFAOYSA-N	281.095	2.595	70	50	CFIA	
Cc1cc(CC(=O)N2CCC[C@@H](c3ccccc3)C2)on1	216958823	VQWJEIFIICQXJM-OAHLLOKOSA-N	284.359	2.932	70	50	CFIA	
COc1ccc([C@@H](C)Nc2cc(C3CC(O)C3)ncn2)cc1	218395757	BMQDAOBFQMVZFP-LMWSTFAQSA-N	299.374	2.897	70	50	CFIA	
O=S(=O)(Cl)c1cccc2ncc(Cl)cc12	261507509	JJAMZNOYZWZISA-UHFFFAOYSA-N	262.117	2.816	70	50	CFIA	
CCc1ccc(C(=O)N(CC)Cc2cccnc2)[nH]1	218506663	SNBVMKHRFWTCPD-UHFFFAOYSA-N	257.337	2.634	70	50	CFIA	
Cc1onc(-c2ccccc2)c1S(=O)(=O)Cl	100028998	GXQBTNFENYVPFM-UHFFFAOYSA-N	257.698	2.578	70	50	CFIA	
Cc1[nH]c2ccc(C(=O)N[C@@H]3C[C@@H]4OCC[C@@H]43)cc2c1C	217078837	IGTNKNXCLFUGSN-WQVCFCJDSA-N	284.359	2.692	70	50	CFIA	
CN(C[C@H]1CCOC1)c1ccnc2c(F)cc(F)cc12	159840410	BGEYFMBIDCMTMU-SNVBAGLBSA-N	278.302	2.986	70	50	CFIA	
COc1ccc2cc(S(=O)(=O)Cl)ccc2c1	100153257	QYCDJXYAIDWYFK-UHFFFAOYSA-N	256.710	2.776	70	50	CFIA	in-vitro
Cc1nc(S(=O)(=O)F)c(-c2ccccc2)s1	675066263	GERXMUKBNIKLHD-UHFFFAOYSA-N	257.311	2.777	70	50	CFIA	
Cc1cc(C)c(S(=O)(=O)Cl)cc1Br	100153364	PVNIDZKWTRPCOG-UHFFFAOYSA-N	283.574	2.993	70	50	CFIA	
O=C(c1cc2ccccc2o1)N1CCC(n2cnnc2)CC1	217048876	IXEIVVXHKSYMKR-UHFFFAOYSA-N	296.330	2.502	70	50	CFIA	
O=C(NOCc1ccc(C(F)(F)F)cc1)NC1CC1	160983961	RROSAGQSVJCXPG-UHFFFAOYSA-N	274.242	2.599	70	50	CFIA	
CN(C(=O)c1cc2ccccc2s1)[C@H](CN)C1CC1	159849045	DYCZVOFAITVZNX-GFCCVEGCSA-N	274.389	2.711	70	50	CFIA	
CCN(Cc1nccn1C)C(=O)c1ccc2cc[nH]c2c1	218205585	NOSQQFAODUQISU-UHFFFAOYSA-N	282.347	2.564	70	50	CFIA	
CN(C)c1cccc2c(S(=O)(=O)Cl)cccc12	59163070	XPDXVDYUQZHFPV-UHFFFAOYSA-N	269.753	2.833	70	50	CFIA	in-vitro
Cc1ccc(-c2cccnc2)cc1OS(=O)(=O)F	1875374509	UIVZVQRGVVQYJU-UHFFFAOYSA-N	267.281	2.650	70	50	CFIA	
O=S(=O)(Cl)c1ccc(Br)c(F)c1	59796718	IZCXVIACMHTZNA-UHFFFAOYSA-N	273.510	2.516	70	50	CFIA	in-vitro
COc1ccc2[nH]c3c(c2c1)CCC[C@H]3NC(C)=O	217756787	VAYAJAYMYDQCII-CQSZACIVSA-N	258.321	2.690	70	50	CFIA	biogenic
c1ccc(C[SiH](c2ccccc2)c2ccccc2)cc1	169817695	WVPWIEWIDYLVLY-UHFFFAOYSA-N	274.439	2.810	70	50	CFIA	
Cc1noc2nc3c(c(C(=O)NCCC(C)C)c12)CCC3	218179301	FVTYPGFIEHHPAI-UHFFFAOYSA-N	287.363	2.796	70	50	CFIA	
CCOC(=O)c1oc2ccc(S(=O)(=O)F)cc2c1C	675065769	PNTUPFWHUMGDDM-UHFFFAOYSA-N	286.280	2.576	70	50	CFIA	
CCC(C)(C)C(=O)N[C@H]1CCN(c2ccccc2OC)C1	161199865	HPQOBXJSONIZBS-ZDUSSCGKSA-N	290.407	2.826	70	50	CFIA	
COC(=O)CCC(=O)N1C[C@@H](C)CSc2ccccc21	159606827	DDCKPBIPAZXVGY-LLVKDONJSA-N	293.388	2.715	70	50	CFIA	
C[C@@H](c1cccc(Cl)c1)N(C)S(=O)(=O)F	1875368450	ROQUQAKCAPZMNW-ZETCQYMHSA-N	251.710	2.547	70	50	CFIA	
Cc1cc(CC(=O)N2CCCC[C@H]2c2ccccn2)on1	217021748	IIMDNYCQPJMMHT-HNNXBMFYSA-N	285.347	2.674	70	50	CFIA	
O=C(NCc1ccccc1)c1ccc([B-](F)(F)F)cc1	169746051	CXNMHBAOCUZCTF-UHFFFAOYSA-N	278.062	2.671	70	50	CFIA	in-vitro
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Cl)c1Cl	100042060	KMRQWMSLMFLCKC-UHFFFAOYSA-N	290.511	2.829	70	50	CFIA	
COCCCCCC(=O)N[C@@H](C)c1nc(C)cs1	217015577	CYCBRAUWRYVGRQ-NSHDSACASA-N	270.398	2.836	70	50	CFIA	
O=C(CCCn1cccn1)N1CCCC[C@H]1c1cccnc1	218121356	BRPJLCZJWNYWJX-INIZCTEOSA-N	298.390	2.812	70	50	CFIA	biogenic
COc1cc(C(F)(F)F)ccc1S(=O)(=O)Cl	143272067	ZFTUAGLVBMETPF-UHFFFAOYSA-N	274.647	2.642	70	50	CFIA	
CC(=O)Nc1cccc2c(S(=O)(=O)Cl)cccc12	72399311	SCMTYCKLUSZRPQ-UHFFFAOYSA-N	283.736	2.726	70	50	CFIA	in-vitro
Cc1cccc(C(=O)N[C@@H](c2nccn2C)C(C)C)c1O	218465064	RHABGNALFAGAOC-CYBMUJFWSA-N	287.363	2.561	70	50	CFIA	
COc1ccc(OC)c(NC(=O)CC[B-](F)(F)F)c1	575372377	SMIUFEXZOXBAMU-UHFFFAOYSA-N	276.043	2.880	70	50	CFIA	
Cc1ccc(-c2n[nH]cc2CNCC2(CO)CCCC2)o1	160103512	FMEXUXUKIBJSNP-UHFFFAOYSA-N	289.379	2.620	70	50	CFIA	
O=S(=O)(F)Oc1cccc(Oc2nccs2)c1	2325890447	DCPSMHWMFIJPMJ-UHFFFAOYSA-N	275.282	2.529	70	50	CFIA	
O=S(=O)(F)Oc1cccc(OCc2ccccc2)c1	1875375365	BCGYRJLIPGXVOE-UHFFFAOYSA-N	282.292	2.859	70	50	CFIA	
CCc1nccn1CCC(=O)N1C[C@H]2CC(C)=CC[C@H]2C1	216753348	SGERDPSNMHZPMG-LSDHHAIUSA-N	287.407	2.650	70	50	CFIA	
CO[C@@]1(C)C[C@@H](OC(=O)c2cc(C(C)C)n(C)n2)C1(C)C	159737025	RLKNZVAJMVGCBP-CJNGLKHVSA-N	294.395	2.904	70	50	CFIA	
O=S(=O)(Cl)c1c(C(F)(F)F)ccnc1Cl	1554770407	REKJFCRKYVAWBT-UHFFFAOYSA-N	280.054	2.681	70	50	CFIA	
O=S(=O)(Cl)Cc1cc(-c2ccccc2F)on1	725252868	RNKJNBLEWREQEO-UHFFFAOYSA-N	275.688	2.549	70	50	CFIA	
CCCO[C@@H]1CCCN(C(=O)c2ccnc(C(C)C)n2)C1	218294340	WHKJWSUNXIIEOW-CYBMUJFWSA-N	291.395	2.631	70	50	CFIA	
Cc1ccn(-c2ccccc2NC(=O)C2CCC2)n1	161313365	MHBFSIOVLUMHSO-UHFFFAOYSA-N	255.321	2.919	70	50	CFIA	
C[Si](C)(Cl)c1ccc([Si](C)(C)Cl)cc1	170157308	COFLYCFUVHLITN-UHFFFAOYSA-N	263.316	2.988	70	50	CFIA	
COc1ccc(F)cc1C(=O)NCc1cnc(C)cc1C	218737229	BQYSLVKAQWMLPX-UHFFFAOYSA-N	288.322	2.776	70	50	CFIA	
O=C(CC[B-](F)(F)F)Nc1ccccc1[N+](=O)[O-]	575372384	ZWBLPSGVVKAOCU-UHFFFAOYSA-N	260.988	2.771	70	50	CFIA	
O=S(=O)(F)N1CCc2c(Cl)cc(Cl)cc2C1	1875373813	PIVQJBLIOOEEOH-UHFFFAOYSA-N	284.139	2.566	70	50	CFIA	
CC[C@@H](C)[C@@H](CO)NC(=O)CCc1c[nH]c2ccccc12	217915096	WDJSFSOPCBRYNX-MLGOLLRUSA-N	288.391	2.624	70	50	CFIA	biogenic
O=S(=O)(F)c1ccc(Br)c2cccnc12	1775955949	BAJHRHNLHBLPHA-UHFFFAOYSA-N	290.113	2.656	70	50	CFIA	
Cc1ncc(-c2ccc(S(=O)(=O)Cl)cc2)o1	100293991	ACSNDJTZQWNDQK-UHFFFAOYSA-N	257.698	2.578	70	50	CFIA	
C[C@H]1CCN(c2ccnc3c(F)cc(F)cc23)C[C@@H]1O	160261666	DDCJDGWNXSHFEN-XPTSAGLGSA-N	278.302	2.720	70	50	CFIA	
Cc1c(S(=O)(=O)Cl)ccc(Br)c1F	100508048	ASASFUXLSHKVSC-UHFFFAOYSA-N	287.537	2.824	70	50	CFIA	
Cc1cc(C(=O)N2CCO[C@H](c3cccnc3)C2)c(C)o1	218603941	OVXAKJBBUAHLRG-HNNXBMFYSA-N	286.331	2.505	70	50	CFIA	
COc1ccccc1CNn1cc(-c2ccccc2)nc1N	216961947	GNWKPJQMHBJUNI-UHFFFAOYSA-N	294.358	2.885	70	50	CFIA	
CCn1nccc1CNc1cc(C(=O)NC)ccc1Cl	160050178	ASVVKLUGGNZARO-UHFFFAOYSA-N	292.770	2.528	70	50	CFIA	
O=S(=O)(Cl)c1ncc(C(F)(F)F)cc1Cl	100071351	QFMWBBMVOOKNLN-UHFFFAOYSA-N	280.054	2.681	70	50	CFIA	
Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]2CCCC[C@H]21	159485227	GKDPNXRADCEIRC-CHWSQXEVSA-N	298.408	2.635	70	50	CFIA	
Cc1nc(CC(=O)Nc2nnc(C(C)C)s2)c(C)s1	160123386	GJSFARVIRWZVRI-UHFFFAOYSA-N	296.421	2.916	70	50	CFIA	
CCc1cc(NC(=O)c2cccn2C(C)C)n(C)n1	160264699	KCVIHYDUIQZXGJ-UHFFFAOYSA-N	260.341	2.617	70	50	CFIA	
O=S(=O)(F)c1ccc(Oc2ccccn2)cc1	675067064	XSOYTXCWKHRSKX-UHFFFAOYSA-N	253.254	2.532	70	50	CFIA	
CSc1ccc(CC(=O)N2CC[C@@H](C(C)(C)O)C2)cc1	217728289	MDSOHJIHEWUAFG-CYBMUJFWSA-N	293.432	2.570	70	50	CFIA	
Cc1cc2c(c(=O)o1)[C@@H](c1ccc(F)c(F)c1)CC(=O)O2	218496929	JIJYTSUEDRWLEA-SECBINFHSA-N	292.237	2.667	70	50	CFIA	
O=S(=O)(Cl)Cc1ccccc1C(F)(F)F	59796748	RFFCAUGRAMHQSO-UHFFFAOYSA-N	258.648	2.774	70	50	CFIA	in-vitro
Cc1cc(Br)cc(S(=O)(=O)Cl)c1	100019928	BSYSYHSTNHHVJL-UHFFFAOYSA-N	269.547	2.685	70	50	CFIA	in-vitro
CCc1ccc(CN(C)C(=O)c2ccc(OC)o2)nc1	218180815	BJQFUVMZLAVMNK-UHFFFAOYSA-N	274.320	2.518	70	50	CFIA	
Cc1nccc(N2CC[C@](C)(O)[C@H](Cc3ccccc3)C2)n1	216695814	BECCPJVRYHOXST-AEFFLSMTSA-N	297.402	2.605	70	50	CFIA	
O=S(=O)(Cl)c1ccc2c3c(cccc13)CC2	115252978	KBMKSUPJXFQYRA-UHFFFAOYSA-N	252.722	2.866	70	50	CFIA	
Cc1cc(S(=O)(=O)Cl)c(C)cc1Br	100153323	NTZAPNSSTHUFND-UHFFFAOYSA-N	283.574	2.993	70	50	CFIA	in-vitro
CC(C)Cc1nnc(NC(=O)[C@@H]2CC2(C)C)s1	160345659	BIMKCRANYCAYLQ-QMMMGPOBSA-N	253.371	2.721	70	50	CFIA	
CNC[C@H]1CCCN1C(=O)c1ccc(-c2ccccc2)n1C	161322992	HPJFKLWOMDHGHE-OAHLLOKOSA-N	297.402	2.516	70	50	CFIA	
O=C(NC[C@@H](c1ccccc1)N1CCCCC1)c1cc[nH]c1	218741615	YNBGSWDYTWUOOX-KRWDZBQOSA-N	297.402	2.972	70	50	CFIA	
O=C(NC[C@H](c1ccccc1)N1CCCCC1)c1cc[nH]c1	218741677	YNBGSWDYTWUOOX-QGZVFWFLSA-N	297.402	2.972	70	50	CFIA	
CCSCCC(=O)N1CCN(C)[C@@H](c2ccccc2)C1	218241350	QTQOCSKOTADNHX-OAHLLOKOSA-N	292.448	2.645	70	50	CFIA	
CC(C)c1csc(C(=O)NCCc2cccnc2)n1	217202055	UAHKZSHPSXUKAS-UHFFFAOYSA-N	275.377	2.634	70	50	CFIA	
CCSc1ccc(C(=O)NCC2(C)COC2)s1	217403089	NWUKRYCGXNDOAI-UHFFFAOYSA-N	271.407	2.626	70	50	CFIA	
O=S(=O)(Cl)Cc1ccc(OC(F)(F)F)c(F)c1	263624725	SXYQQOBCNOAYQQ-UHFFFAOYSA-N	292.637	2.793	70	50	CFIA	
O=C(NCc1cccnc1)c1ccc(F)c(-n2cccc2)c1	218509156	BSMZVVQKYMEIJO-UHFFFAOYSA-N	295.317	2.941	70	50	CFIA	
COC[C@H](Cc1ccccc1)NC[C@H]1CCO[C@@H]1C(C)C	160843522	UCUWWIHKAWIPAW-FGTMMUONSA-N	291.435	2.895	70	50	CFIA	
O=S(=O)(Cl)c1cc(Cl)c(O)c(Cl)c1	95708036	AELFLPJWVRGXKU-UHFFFAOYSA-N	261.513	2.627	70	50	CFIA	in-vitro
Cc1ccc(N2CCN(c3cnccn3)[C@@H](C)C2)cc1	216658033	JQTZFEILIFAIAZ-AWEZNQCLSA-N	268.364	2.500	70	50	CFIA	
CNc1cccc2c(S(=O)(=O)Cl)cccc12	101683972	YQDHCBCZTZVADK-UHFFFAOYSA-N	255.726	2.809	70	50	CFIA	
NC(=O)c1ccccc1C[C@@H]1CCCN2CCCC[C@H]12	218385825	AZPDSKVHYADFSR-GOEBONIOSA-N	272.392	2.593	70	50	CFIA	
Nc1cc(Cl)cc(Cl)c1S(=O)(=O)Cl	95698389	RQPBYRPCEIKLIH-UHFFFAOYSA-N	260.529	2.503	70	50	CFIA	
C[Si](C)(C)C[SiH](c1ccccc1)c1ccccc1	169816707	AIVFMSHCWIKCHN-UHFFFAOYSA-N	270.524	2.905	70	50	CFIA	
COC[C@@H](NC(=O)CCc1ccccc1C)c1ccccn1	218353287	GAIZGQNALMJCIB-QGZVFWFLSA-N	298.386	2.827	70	50	CFIA	
O=C(N[C@H]1CCC[C@@H]1O)c1c(Cl)cccc1Cl	161089749	PWKRPLIOVWWJGA-UWVGGRQHSA-N	274.147	2.637	70	50	CFIA	
Cc1c[nH]c(C(=O)N(C)Cc2cccc3cccnc23)n1	217404485	PLHFKUVVIRRKNW-UHFFFAOYSA-N	280.331	2.539	70	50	CFIA	
Cc1c(C(F)(F)F)cccc1S(=O)(=O)Cl	100507971	BQIPHYPNVYOSER-UHFFFAOYSA-N	258.648	2.941	70	50	CFIA	
CCOCCC(=O)N[C@@H](CC)c1nc(C)c(C)s1	218190590	LYIMFUYEMDEOLV-NSHDSACASA-N	270.398	2.754	70	50	CFIA	
O=S(=O)(Cl)c1ccc(Oc2ccncc2)cc1	95712849	FFFLYOYQSHCTRS-UHFFFAOYSA-N	269.709	2.801	70	50	CFIA	
COC[C@H]1CCN(C(=O)c2ccc(Cl)c(C)c2)C1	218765271	GXOSFUXXUZYQFB-NSHDSACASA-N	267.756	2.757	70	50	CFIA	
CC(=O)c1ccc2c(c1O)[C@H](c1ccc(O)cc1)CC(=O)O2	217864567	RRWFYNGCFIDRFC-ZDUSSCGKSA-N	298.294	2.741	70	50	CFIA	biogenic
CCc1cnc(C)nc1C[C@@H]1CC(=O)N(c2ccccc2)C1	218038756	PIIAMXUPIWUUBH-CQSZACIVSA-N	295.386	2.943	70	50	CFIA	
Cc1cc(NC[C@@H]2CCCC[C@]2(C)O)n2nc(C)cc2n1	216956547	XUSNYBQZTXAPBY-BBRMVZONSA-N	288.395	2.699	70	50	CFIA	
O=S(=O)(F)c1ccc(OCc2ccccc2)cc1	238854236	MZMFNFKJHUKUTC-UHFFFAOYSA-N	266.293	2.924	70	50	CFIA	
O=[N+]([O-])c1ccc(S(=O)(=O)Cl)c(Cl)c1Cl	142988830	WNYDPPWSQISICC-UHFFFAOYSA-N	290.511	2.829	70	50	CFIA	
COCCCC1CCN(C(=O)c2ccc(F)cc2O)CC1	218587216	JSJFAVIGUXCSIH-UHFFFAOYSA-N	295.354	2.810	70	50	CFIA	
CNC(=O)c1cnc2ccccc2c1C(F)(F)F	218728649	BIERJIPRIYOISZ-UHFFFAOYSA-N	254.211	2.613	70	50	CFIA	
Cc1cc(S(=O)(=O)Cl)cc(F)c1Br	100557159	VBOASXBUXCVBFH-UHFFFAOYSA-N	287.537	2.824	70	50	CFIA	
CC(C)(C)C(=O)Oc1ccc(S(=O)(=O)Cl)cc1	100007052	BSRSTUAZWZWGRT-UHFFFAOYSA-N	276.741	2.566	70	50	CFIA	
CN(Cc1cnccn1)C(=O)c1cc(F)c(F)cc1Cl	217422736	KGIOCKOSSXAWBU-UHFFFAOYSA-N	297.692	2.680	70	50	CFIA	
O=S(=O)(F)N1CCc2ccc(Cl)c(Cl)c2C1	1875374958	LUNKTERQKGUEPA-UHFFFAOYSA-N	284.139	2.566	70	50	CFIA	
O=S(=O)(Cl)c1ccc(OC2CCCC2)cc1	100289128	JXLFMLDWSZWHCB-UHFFFAOYSA-N	260.742	2.936	70	50	CFIA	
CN(C)c1ccc(C(=O)NCC2(C)COC2)c2ccccc12	217761240	ASZKUFOODZRAHX-UHFFFAOYSA-N	298.386	2.672	70	50	CFIA	
O=S(=O)(Cl)Cc1ccc(Br)cc1	95696947	ZWVWFWGJZPHCHF-UHFFFAOYSA-N	269.547	2.518	70	50	CFIA	in-vitro
COCCCc1cc(O)nc(-c2cccc(C)c2)n1	217788247	QTVIOADRAHXYKZ-UHFFFAOYSA-N	258.321	2.737	70	50	CFIA	
CCCc1cc(C(=O)N[C@@H]2C[C@@H]3OCC[C@@H]32)cs1	218230086	GVQCEDYVWSAZOZ-UPJWGTAASA-N	265.378	2.608	70	50	CFIA	
CCCc1ccc(CN2CCN(CCSC)CC2)o1	217477317	JUXIUJZIIWRJJJ-UHFFFAOYSA-N	282.453	2.713	70	50	CFIA	
Cc1ccc(-c2ccno2)cc1S(=O)(=O)Cl	100104706	GJTRZIMJBGXCIF-UHFFFAOYSA-N	257.698	2.578	70	50	CFIA	
Cc1cnc(Nc2cccc(OS(=O)(=O)F)c2)s1	1875374576	XDEPCUAULSRNHP-UHFFFAOYSA-N	288.325	2.788	70	50	CFIA	
CC(=O)c1ccc2c(c1O)[C@@H](c1ccco1)CC(=O)O2	217832719	STEHKNKTOFLZBV-SNVBAGLBSA-N	272.256	2.629	70	50	CFIA	biogenic
C[C@@H](NC(=O)c1cc[nH]c1)c1ccccc1-n1cccn1	159704198	APLKTRWRPRTRSC-GFCCVEGCSA-N	280.331	2.691	70	50	CFIA	
Cc1noc(C)c1-c1ccc(OS(=O)(=O)F)cc1	1875374231	GMEHLGBBFXDBGO-UHFFFAOYSA-N	271.269	2.552	70	50	CFIA	
COc1ccc(Br)cc1[B-](F)(F)F	169807006	QFCLVJPFRGZFFO-UHFFFAOYSA-N	253.834	2.512	70	50	CFIA	
COc1cc(Cl)c(S(=O)(=O)Cl)cc1Cl	59093507	UXVBWWBVJVHLTI-UHFFFAOYSA-N	275.540	2.930	70	50	CFIA	
Cc1cc(Br)c(C)c(S(=O)(=O)F)c1	675063275	PTQYRNMZHFSAPG-UHFFFAOYSA-N	267.119	2.724	70	50	CFIA	
CCCn1ncnc1[C@H](C)NC(=O)c1ccc(C)s1	218244271	COIJCWKWWFLCDY-JTQLQIEISA-N	278.381	2.549	70	50	CFIA	
C[C@@H](c1ccc(CN(C)Cc2cc[nH]n2)cc1)N(C)C	217210498	QKDSKGUXVCGSDY-ZDUSSCGKSA-N	272.396	2.664	70	50	CFIA	
Cl[Si](Cl)(c1ccccc1)c1ccccc1	169743011	OSXYHAQZDCICNX-UHFFFAOYSA-N	253.204	2.721	70	50	CFIA	
O=S(=O)(Cl)c1ccc(F)c(F)c1Br	100554218	TXUDJLISMLWKRO-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	
O=C(NCCc1noc(C2CCCC2)n1)c1ccsc1	217184470	OWQLYNLGOUQZFG-UHFFFAOYSA-N	291.376	2.761	70	50	CFIA	
COc1ccc(Cn2nc(C)nc2CC(F)(F)F)cc1	217507800	OCKXPAZNGOJAGC-UHFFFAOYSA-N	285.269	2.748	70	50	CFIA	
CC[C@@H](NC(=O)Cc1ccc(F)cc1Cl)C1CC(O)C1	218009751	MVXUYBBFRGDCGG-MMWSSPAHSA-N	299.773	2.687	70	50	CFIA	
C[C@H](c1ccon1)N(C)C(=O)CCc1cccc(F)c1	217038836	AQOMIGMBVWARQN-LLVKDONJSA-N	276.311	2.966	70	50	CFIA	
O[C@@H]1[C@H]2CC[C@@H]1CN(Cc1ccc(Cl)c(F)c1)C2	216974441	LHIYHIVXWHZFFA-YABSGUDNSA-N	269.747	2.682	70	50	CFIA	
Cc1ccc(S(=O)(=O)Cl)cc1C(F)(F)F	100051122	QDMYYKYFUZKZKK-UHFFFAOYSA-N	258.648	2.941	70	50	CFIA	
CCc1ncnc(N2CCC[C@@H](n3cc(C)cn3)C2)c1F	159522418	MXTVPWMBWBBYAZ-GFCCVEGCSA-N	289.358	2.525	70	50	CFIA	
Cc1cccc(CC(=O)NCCC23CCCN2CCC3)c1	218252137	ICXCZMAUXBIUIV-UHFFFAOYSA-N	286.419	2.672	70	50	CFIA	
Cc1ccnn1CC(=O)N1CCC[C@@H](c2ccccc2)C1	217120412	GFUKYCRHFSCRMB-MRXNPFEDSA-N	283.375	2.598	70	50	CFIA	
C[C@@H](Cc1cccnc1)NC(=O)c1ccn(C(C)(C)C)c1	218249589	XIIZVRHIGATJOT-ZDUSSCGKSA-N	285.391	2.999	70	50	CFIA	
CN(Cc1ccc(OS(=O)(=O)F)cc1)Cc1ccoc1	1875387621	PYSYVPLDMRUAPG-UHFFFAOYSA-N	299.323	2.505	70	50	CFIA	
O=S(=O)(Cl)c1ccc(Br)c(F)c1F	100554306	PQOMNOYQJCUQDM-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	
O=C(Cl)c1cc(S(=O)(=O)Cl)c(F)cc1Cl	113737834	LARUSNHLTMTCIV-UHFFFAOYSA-N	291.514	2.786	70	50	CFIA	
CC[C@@H](CNC(=O)NO[C@@H]1CCCCO1)c1ccccc1	161371272	KRPQHKRWOUUOAB-DZGCQCFKSA-N	292.379	2.938	70	50	CFIA	
O=S(=O)(Cl)c1cc(C(F)(F)F)ccc1F	95707646	XTHDSFNKYHMRFZ-UHFFFAOYSA-N	262.611	2.772	70	50	CFIA	in-vitro
CC(C)[C@H]1OCC[C@@H]1CNC1CCN(CC2CC2)CC1	160794616	ISNQGJGTPCVMLL-NVXWUHKLSA-N	280.456	2.512	70	50	CFIA	
O=C(NCC(F)(F)F)Nc1ccc(C(F)(F)F)nc1	160739601	JLOONEMEAMYQOO-UHFFFAOYSA-N	287.163	2.784	70	50	CFIA	
COC[C@H]1CCC[C@H]1NC(=O)CCc1cccc(F)c1	218768176	XFAKYKUBPWXPPL-UKRRQHHQSA-N	279.355	2.690	70	50	CFIA	
Cc1n[nH]cc1CN(C)C(=O)c1scc2c1CCCC2	218197090	OIWBCZAOUIFYSC-UHFFFAOYSA-N	289.404	2.931	70	50	CFIA	
CC(=O)Nc1ccc(-c2ccc(S(=O)(=O)F)cc2)cc1	201767304	BLLHXBOTMIQTKH-UHFFFAOYSA-N	293.319	2.970	70	50	CFIA	
N#Cc1cc(S(=O)(=O)Cl)ccc1C(F)(F)F	164156603	UEYRWMSDMVIWAI-UHFFFAOYSA-N	269.631	2.505	70	50	CFIA	
O=S(=O)(Cl)c1ccc(CBr)cc1	59796736	QXTQWYZHHMQSQH-UHFFFAOYSA-N	269.547	2.509	70	50	CFIA	
O=C(Nc1ccc2[nH]ccc2c1)C(=O)N1CCC2(CCC2)C1	159406574	SEJHTLLYOPGZJS-UHFFFAOYSA-N	297.358	2.509	70	50	CFIA	
O=[N+]([O-])c1c(Cl)ccc(Cl)c1S(=O)(=O)Cl	263625068	WLDUTKJUVPYNEX-UHFFFAOYSA-N	290.511	2.829	70	50	CFIA	
Cc1cccc(-c2nc(S(=O)(=O)F)cs2)c1	675063068	HPSUXZCGBZGCDA-UHFFFAOYSA-N	257.311	2.777	70	50	CFIA	
O=C(NCC1(c2ccccc2)CCCC1)c1cnc[nH]1	217809530	WXCZYHVSBFLLKP-UHFFFAOYSA-N	269.348	2.652	70	50	CFIA	
Cc1nc(C)c(C)c(C[C@H]2CC(=O)N(c3ccccc3)C2)n1	218148588	ZICGTSLTWIHULY-HNNXBMFYSA-N	295.386	2.997	70	50	CFIA	
Cc1nc(C)c(C)c(C[C@@H]2CC(=O)N(c3ccccc3)C2)n1	218148496	ZICGTSLTWIHULY-OAHLLOKOSA-N	295.386	2.997	70	50	CFIA	
COC(=O)C[C@H](c1c(O)c2ccccc2oc1=O)C(C)C	217935795	YECXXUXLMVRLSA-NSHDSACASA-N	290.315	2.801	70	50	CFIA	biogenic
Cc1ccccc1[C@@H]1C[C@H](C)N(C(=O)C2CCNCC2)C1	161289090	ZFGLEYZQFGUTIU-GOEBONIOSA-N	286.419	2.699	70	50	CFIA	
Cc1ccccc1OCCNC1CCC2(CC1)OCCO2	161336016	LYLSVCKWAUYFGE-UHFFFAOYSA-N	291.391	2.649	70	50	CFIA	
CCO[C@H]1CN(Cc2ccc(C3CCCC3)s2)C[C@@H]1O	218631152	XNTDXSGNWGDWIN-GJZGRUSLSA-N	295.448	2.987	70	50	CFIA	
CO[C@@H]1[C@H]2CC[C@@H]1CN(C(=O)c1ccc(F)cc1Cl)C2	217016992	OAPKPHKPSQNZMG-MSRIBSCDSA-N	297.757	2.976	70	50	CFIA	
CC(C)c1cc(C(=O)NCC2(C)COC2)cs1	216971748	PWVLRRMOTWFQMX-UHFFFAOYSA-N	253.367	2.638	70	50	CFIA	
CC[C@H](NC(=O)c1cc(C)oc1C)c1nc(C)c[nH]1	217638950	RPQYFIFUYKQIIZ-LBPRGKRZSA-N	261.325	2.809	70	50	CFIA	
Cc1cc(-c2ccc(C)c(S(=O)(=O)Cl)c2)on1	100104710	YHCFVIKZEDVTDN-UHFFFAOYSA-N	271.725	2.886	70	50	CFIA	
CC[C@@H](NC(=O)CCN1CCCC1)c1nc(C)c(C)s1	218630749	UZZFXCNWRXXUIF-CYBMUJFWSA-N	295.452	2.813	70	50	CFIA	
CO[C@@]1(C)C[C@H](OC(=O)c2cc(C(C)C)n(C)n2)C1(C)C	159737156	RLKNZVAJMVGCBP-BBRMVZONSA-N	294.395	2.904	70	50	CFIA	
O=S(=O)(Cl)c1cccc(Br)c1F	100554647	HCIVRVSTKMVMGM-UHFFFAOYSA-N	273.510	2.516	70	50	CFIA	in-vitro
CCc1ccc(CN(C)C(=O)c2ncc(F)cc2F)nc1	218716075	HLXUODPKLUDTLR-UHFFFAOYSA-N	291.301	2.589	70	50	CFIA	
Cc1ccc2[nH]c([C@H](C)NC(=O)Cc3cc(C)no3)nc2c1	217884605	UFHYJKAZQPMOHU-NSHDSACASA-N	298.346	2.588	70	50	CFIA	
Cc1cc(-c2ccccn2)ccc1OS(=O)(=O)F	1875374185	DRYBWNOITUJFKC-UHFFFAOYSA-N	267.281	2.650	70	50	CFIA	
CCCO[C@H]1CCCN(C(=O)c2ccnc(C(C)C)n2)C1	218294392	WHKJWSUNXIIEOW-ZDUSSCGKSA-N	291.395	2.631	70	50	CFIA	
CC(=O)N1CC(Nc2ccc(C(C)C)c(C)c2)=CC1=O	218543406	HSEDIXSLKRIMIF-UHFFFAOYSA-N	272.348	2.803	70	50	CFIA	
CCn1ncnc1[C@@H](C)NC(=O)c1cc(Cl)ccc1F	218198580	SWGZSQHOYUOYPH-MRVPVSSYSA-N	296.733	2.582	70	50	CFIA	
Cc1ccc(CNC(=O)[C@H]2CCC[C@@H](O)C2)c2cccnc12	218613240	GDRDAMZHMHMYPL-DZGCQCFKSA-N	298.386	2.711	70	50	CFIA	
CCc1ncnc(N2CCC[C@H](n3cc(C)cn3)C2)c1F	159522281	MXTVPWMBWBBYAZ-LBPRGKRZSA-N	289.358	2.525	70	50	CFIA	
Cc1noc(C)c1CC(=O)N1CCCC[C@H]1c1cccnc1	218069361	SDKFSZXPJAJNKJ-INIZCTEOSA-N	299.374	2.983	70	50	CFIA	biogenic
CC(C)c1nc(CCN(C)C(=O)[C@@H]2CC=CCC2)no1	218308623	BPUVJKFDSPOQOY-GFCCVEGCSA-N	277.368	2.550	70	50	CFIA	
O=C(NC1CC=CC1)c1cc(F)c(F)c(F)c1F	160872420	QJBNYTBILPZICC-UHFFFAOYSA-N	259.202	2.691	70	50	CFIA	
O=S(=O)(F)c1cc(Cl)c(Br)cc1F	238854508	OBYKPECDWCVCFJ-UHFFFAOYSA-N	291.500	2.900	70	50	CFIA	
CC(=O)c1ccc2c(c1O)[C@@H](c1cccc(O)c1)CC(=O)O2	217822364	KSQOWFTZUYWODM-CYBMUJFWSA-N	298.294	2.741	70	50	CFIA	biogenic
O=S(=O)(Cl)c1c(F)cc(Br)cc1F	100507914	UMDYPUFAKPKDSC-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	
Cc1ccccc1[C@H]1C[C@H](C)N(C(=O)C2CCNCC2)C1	161289210	ZFGLEYZQFGUTIU-HOCLYGCPSA-N	286.419	2.699	70	50	CFIA	
CN(C[C@@H]1CCOC1)c1ccnc2c(F)cc(F)cc12	159840274	BGEYFMBIDCMTMU-JTQLQIEISA-N	278.302	2.986	70	50	CFIA	
O=S(=O)(Cl)c1cc(F)c(Br)cc1F	95707967	SBMKFWMFNIEPDN-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	in-vitro
CN(Cc1cccc(C(F)(F)F)c1)C[C@@H]1[C@H]2CNC[C@H]21	217209014	XYGSBJPSKCKCGX-WDNDVIMCSA-N	284.325	2.603	70	50	CFIA	
Cc1cc(F)c(S(=O)(=O)Cl)cc1Br	100503267	QPWWMIMINMOAGF-UHFFFAOYSA-N	287.537	2.824	70	50	CFIA	
COc1ccnc(N[C@@H]2CCO[C@@H](c3ccccc3)C2)n1	160540745	BGIUNZIIMMATQA-ZIAGYGMSSA-N	285.347	2.817	70	50	CFIA	
CS[C@@H](C)CC(=O)N(Cc1ccncc1)C1CC1	160822932	IXIYPSLEZRPRBH-NSHDSACASA-N	264.394	2.714	70	50	CFIA	
Fc1ccc(F)c(-c2cn[nH]c2[C@H]2CCCNC2)c1	216967848	OINPEEKRDGLXSB-VIFPVBQESA-N	263.291	2.822	70	50	CFIA	
CC(=O)c1ccc2c(c1O)[C@@H](c1ccc(O)cc1)CC(=O)O2	217864658	RRWFYNGCFIDRFC-CYBMUJFWSA-N	298.294	2.741	70	50	CFIA	biogenic
COc1ccc(C(C)(C)C)cc1S(=O)(=O)Cl	59681371	MMKJABSTFRSIQT-UHFFFAOYSA-N	262.758	2.920	70	50	CFIA	
CC(C)c1nnc(NC(=O)c2ccnn2C(C)C)s1	160123656	RGUUVOYWDJKEDP-UHFFFAOYSA-N	279.369	2.691	70	50	CFIA	
O=C1C[C@H](c2cccs2)c2cc3c(cc2O1)OCO3	217756105	ZOOILASUONQSMD-VIFPVBQESA-N	274.297	2.918	70	50	CFIA	biogenic
CC[C@@H](NC(=O)c1cc(C)oc1C)c1nc(C)c[nH]1	217638865	RPQYFIFUYKQIIZ-GFCCVEGCSA-N	261.325	2.809	70	50	CFIA	
CC(C)[C@@H]1CC(=O)Oc2c1c(=O)oc1ccccc21	217735945	SPWKAZSXOFIZFF-JTQLQIEISA-N	258.273	2.842	70	50	CFIA	biogenic
Cc1cc(CNC(=O)c2cc(C3CCCCC3)n[nH]2)on1	160426475	PXYKSCVVRYJSOY-UHFFFAOYSA-N	288.351	2.684	70	50	CFIA	
O=S(=O)(Cl)c1ccc2nc(Cl)ccc2c1	72399602	OBSXSFGTHBBROC-UHFFFAOYSA-N	262.117	2.816	70	50	CFIA	in-vitro
Cc1ccc([C@H](C)NC(=O)c2cccc(N(C)C)c2)cn1	218191606	GQMVWWGWBCDTPU-ZDUSSCGKSA-N	283.375	2.947	70	50	CFIA	
CC[C@H](NC(=O)c1cc(C)nn1CC)c1ncccc1C	218546998	ZIVPGYBBMMTYQP-ZDUSSCGKSA-N	286.379	2.796	70	50	CFIA	
O=C(NCc1ncc[nH]1)C1(c2cccs2)CCCCC1	159862776	RNXMPOSZLKYHNT-UHFFFAOYSA-N	289.404	2.990	70	50	CFIA	
O=C(N[C@@H]1CCC[C@H]1O)c1c(Cl)cccc1Cl	161089864	PWKRPLIOVWWJGA-NXEZZACHSA-N	274.147	2.637	70	50	CFIA	
C[SiH](C)c1ccc(Cc2ccc([SiH](C)C)cc2)cc1	169842886	BCBMJLWJWTXFCX-UHFFFAOYSA-N	284.551	2.665	70	50	CFIA	
Fc1ccc(-c2cn[nH]c2[C@@H]2CCCNC2)cc1F	216967875	JJXLLLBXWQJZNZ-SNVBAGLBSA-N	263.291	2.822	70	50	CFIA	
O=C(Cc1cccc(C(F)(F)F)c1)N[C@H]1C[C@@H]2OCC[C@H]12	218395853	SNBIBBGEZYWDHX-AGIUHOORSA-N	299.292	2.542	70	50	CFIA	
CC(C)(C)CC(=O)Nc1ccc(OS(=O)(=O)F)cc1	1875384608	HCSAHLVMRWVJBD-UHFFFAOYSA-N	289.328	2.654	70	50	CFIA	
O=C(NC[C@@H]1CCCCO1)c1ccc(N2CCCC2)cc1	217185997	UCAHHTRKTHYSBT-INIZCTEOSA-N	288.391	2.586	70	50	CFIA	
F[B-](F)(F)c1ccnc(Br)c1C(F)(F)F	215867699	HOWGPEHCWDRQOG-UHFFFAOYSA-N	292.793	2.917	70	50	CFIA	
CCOc1ccc(S(=O)(=O)F)c2ccccc12	238853013	HVPUYKXFXSQALE-UHFFFAOYSA-N	254.282	2.897	70	50	CFIA	
CC(C)CCN(CCC(C)C)S(=O)(=O)Cl	98050242	DAPGCOVJHZPQCB-UHFFFAOYSA-N	255.811	2.864	70	50	CFIA	
O=S(=O)(Cl)Cc1cc(-c2ccc(F)cc2)on1	725253194	YRJRIQLBKNOCPL-UHFFFAOYSA-N	275.688	2.549	70	50	CFIA	
CC(C)(C)OC(=O)c1ccc(F)c(S(=O)(=O)Cl)c1	114562107	AGAVAWBFEGREPR-UHFFFAOYSA-N	294.731	2.709	70	50	CFIA	
Cc1nnc(NCC2(CO)CCCC2)c2ccccc12	160195146	DWLPNXJSLGFSQV-UHFFFAOYSA-N	271.364	2.903	70	50	CFIA	
O=S(=O)(Cl)c1cc(F)cc(Br)c1F	100555983	UZDIOAGLCYFPPL-UHFFFAOYSA-N	291.500	2.655	70	50	CFIA	
CCn1ncnc1[C@H](C)NC(=O)c1cc(Cl)ccc1F	218198650	SWGZSQHOYUOYPH-QMMMGPOBSA-N	296.733	2.582	70	50	CFIA	
OP(=C1C=CC=C1)(c1ccccc1)c1ccccc1	135951972	PWZIKROEQLAWDI-UHFFFAOYSA-N	266.280	2.861	70	50	CFIA	
O=C(c1ccccc1)c1cccc(S(=O)(=O)F)c1	675064637	OCHWXCAEGFBAAW-UHFFFAOYSA-N	264.277	2.576	70	50	CFIA	
O=S(=O)(Cl)c1ccc(Br)cc1F	59796734	XNYBZLRIUHNRQY-UHFFFAOYSA-N	273.510	2.516	70	50	CFIA	
O=C(c1ccccc1)c1cc(F)ccc1OS(=O)(=O)F	1875374582	XLGUUUPXIGTPSL-UHFFFAOYSA-N	298.266	2.650	70	50	CFIA	
CC[C@@H](NC(=O)CCC(F)(F)F)c1nc(C)c[nH]1	217081895	GRSIYQDRGQXNJG-MRVPVSSYSA-N	263.263	2.628	70	50	CFIA	
CCC[B-]1(CCC)N=C(N(C)C)Nc2[nH]c3ccccc3[n+]21	195820127	VGGVDZUMTCSYPC-UHFFFAOYSA-N	299.231	2.909	70	50	CFIA	
CC[C@H](CNC(=O)NO[C@@H]1CCCCO1)c1ccccc1	161371375	KRPQHKRWOUUOAB-UKRRQHHQSA-N	292.379	2.938	70	50	CFIA	
N#Cc1sc2cc(F)ccc2c1S(=O)(=O)F	725344474	VUQKRMPCZXTWEI-UHFFFAOYSA-N	259.258	2.570	70	50	CFIA	
O=S(=O)(Cl)c1cc(Cl)sc1Cl	95707993	JJKSHSHZJOWSEC-UHFFFAOYSA-N	251.543	2.982	70	50	CFIA	in-vitro
CC(C)[C@H]1CC(=O)Oc2c1c(=O)oc1ccccc21	217736005	SPWKAZSXOFIZFF-SNVBAGLBSA-N	258.273	2.842	70	50	CFIA	biogenic
O=S(=O)(F)N1CCc2c(ccc(Cl)c2Cl)C1	1875375323	ZNNVNPGAQDEQAL-UHFFFAOYSA-N	284.139	2.566	70	50	CFIA	
Cc1cc(Br)c(S(=O)(=O)Cl)cc1F	100503274	CWCXUKIDOCEUJH-UHFFFAOYSA-N	287.537	2.824	70	50	CFIA	
O=S(=O)(Cl)c1ccc(Cl)c2ncccc12	100537363	VHALSBXKHKIRCH-UHFFFAOYSA-N	262.117	2.816	70	50	CFIA	
CCc1nccn1CC(=O)N1CC[C@H](C2CCCCC2)C1	218484619	GOWLQOIAKRDXEO-HNNXBMFYSA-N	289.423	2.874	70	50	CFIA	
Cc1cccc([C@@H]2CCCN(C(=O)Cc3nonc3C)C2)c1	217886568	HLJYKSAXUVBNJH-OAHLLOKOSA-N	299.374	2.635	70	50	CFIA	
Cc1cccc(CN2CCN(C)[C@@H](c3ccccc3)C2)n1	217198495	VTXDCMFQXRPPMT-GOSISDBHSA-N	281.403	2.879	70	50	CFIA	
Cc1c[nH]c([C@@H](C)NC(=O)c2cc3ccccc3n2C)n1	218386530	GLYZRHUSIGZLJH-LLVKDONJSA-N	282.347	2.701	70	50	CFIA	
O=S(=O)(Cl)c1ccc(F)cc1C(F)(F)F	59796795	IGMYEVQPXWKFQF-UHFFFAOYSA-N	262.611	2.772	70	50	CFIA	in-vitro
Cc1ccccc1[C@H]1C[C@@H](C)N(C(=O)C2CCNCC2)C1	161289368	ZFGLEYZQFGUTIU-ZBFHGGJFSA-N	286.419	2.699	70	50	CFIA	
Cc1[nH]cnc1CNC(=O)c1cc2ccccc2s1	218777039	YPEFZGRIAJEMLU-UHFFFAOYSA-N	271.345	2.863	70	50	CFIA	
CN(CC1CC1)C(=O)c1cc(F)cc2cccnc12	161097460	SLDQLXQARBKNFP-UHFFFAOYSA-N	258.296	2.856	70	50	CFIA	
O=S(=O)(Cl)c1c(Cl)cc(Cl)nc1Cl	238856332	VOXGMYIACWJQBI-UHFFFAOYSA-N	280.947	2.969	70	50	CFIA	
O=S(=O)(F)c1cc(Cl)ccc1Br	238856153	VCFJUYKCXIJDSO-UHFFFAOYSA-N	273.510	2.761	70	50	CFIA	
CC(C)Cc1nc(NC(=O)c2cc3ccccc3[nH]2)n[nH]1	218569173	ZFPDXQXDFXQOOH-UHFFFAOYSA-N	283.335	2.737	70	50	CFIA	
C[SiH](c1ccccc1)c1ccc(C(C)(C)C)cc1	169817071	OUERSQRNMWMEFY-UHFFFAOYSA-N	254.449	2.955	70	50	CFIA	
O=[N+]([O-])c1c(Cl)sc(Cl)c1S(=O)(=O)Cl	95676891	RKORQLAKLUIWLQ-UHFFFAOYSA-N	296.540	2.891	70	50	CFIA	
CSc1ccc(CC(=O)N2CC[C@H](C(C)(C)O)C2)cc1	217728367	MDSOHJIHEWUAFG-ZDUSSCGKSA-N	293.432	2.570	70	50	CFIA	
O=C(Nc1ccccc1)c1ccc(OS(=O)(=O)F)cc1	1875374535	VOSYGIQYMYMACA-UHFFFAOYSA-N	295.291	2.532	70	50	CFIA	
Cc1c[nH]c([C@H](C)NC(=O)c2ccc(OC(F)F)cc2)n1	218638720	VHHXPKMFPUSHJG-VIFPVBQESA-N	295.289	2.811	70	50	CFIA	
O=S(=O)(Cl)Cc1cc(-c2ccc(F)cc2F)on1	725253052	UIHRCTYLQOKOIP-UHFFFAOYSA-N	293.678	2.688	70	50	CFIA	
Cc1noc(C)c1CNC(=O)[C@H]1CCc2ccccc2C1	218667543	CLVRYGUQPXBDCK-HNNXBMFYSA-N	284.359	2.713	70	50	CFIA	
CC[C@H](NC(=O)CCC(F)(F)F)c1nc(C)c[nH]1	217081929	GRSIYQDRGQXNJG-QMMMGPOBSA-N	263.263	2.628	70	50	CFIA	
NC1CC(c2cc(NCCCOc3ccccc3)ncn2)C1	218587576	SRCTXBNWNRJKRT-UHFFFAOYSA-N	298.390	2.562	70	50	CFIA	
COc1cccc(F)c1C(=O)N(C)CC[C@H]1CCCCO1	217548767	YMYHUUQXWYTOCU-GFCCVEGCSA-N	295.354	2.866	70	50	CFIA	
N#Cc1sc2cc(F)ccc2c1S(=O)(=O)Cl	725344167	JKBUYXGPWLHKQC-UHFFFAOYSA-N	275.713	2.840	70	50	CFIA	
COC(=O)Nc1cccc2c(S(=O)(=O)Cl)cccc12	95698240	XTVGOHVIWXTEON-UHFFFAOYSA-N	299.735	2.946	70	50	CFIA	
O=S(=O)(F)Oc1ccccc1OCc1ccccc1	1875389880	DYOPXCOANDETPM-UHFFFAOYSA-N	282.292	2.859	70	50	CFIA	
CCOC(CCCCCCC[SiH3])(OCC)OCC	1307270680	GYTXPPLONNRNLK-UHFFFAOYSA-N	276.493	2.874	70	50	CFIA	
Cc1cc(-c2cc(S(=O)(=O)Cl)c(C)s2)[nH]n1	100104868	WGOHLJVXZNHDQH-UHFFFAOYSA-N	276.770	2.683	70	50	CFIA	
O=C1C[C@@H](c2cccs2)c2cc3c(cc2O1)OCO3	217756022	ZOOILASUONQSMD-SECBINFHSA-N	274.297	2.918	70	50	CFIA	biogenic
CC[C@H](NC(=O)CCN1CCCC1)c1nc(C)c(C)s1	218630827	UZZFXCNWRXXUIF-ZDUSSCGKSA-N	295.452	2.813	70	50	CFIA	
COc1ccc(S(=O)(=O)Cl)cc1C(F)(F)F	100013161	AXNBCYIRTWOTHS-UHFFFAOYSA-N	274.647	2.642	70	50	CFIA	
CCOP(=O)(C=P(O)(OCC)OCC)OCC	263620166	JXTCYVHYASMWJB-UHFFFAOYSA-N	288.217	2.840	70	50	CFIA	
O=S(=O)(Cl)c1cc2c(cc1Cl)CCC2	118865412	CYKNYGHIXWWPMQ-UHFFFAOYSA-N	251.134	2.756	70	50	CFIA	
O=C(CCC(F)(F)F)NCc1ccc2c(c1)CCCO2	218736135	VVYCAHCHFNHLRR-UHFFFAOYSA-N	287.281	2.970	70	50	CFIA