smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=[N+]([O-])c1ccc(/C=N/N2Cc3oc([N+](=O)[O-])cc32)o1	223640351	RBABNWRBCAEKAK-NYYWCZLTSA-N	278.180	2.043	30	30	CEEC	
CC(C)(C)OC(=O)CC[C@H](C=O)NC(=O)OC(C)(C)C	213959226	LDUGHSSAMOWUMF-SNVBAGLBSA-N	287.356	2.201	30	30	CEEC	
CCOC(=O)c1noc(-c2cccc([N+](=O)[O-])c2)c1C#N	122768	SSRFUHNSZHQTJR-UHFFFAOYSA-N	287.231	2.298	30	30	CEEC	
CC(C)(C)OC(=O)N[C@H](C=O)COCc1ccccc1	13588601	SYUMPFHICOKGEB-CYBMUJFWSA-N	279.336	2.295	30	30	CEEC	
C#CCSc1nnnn1-c1c(C)cc(C)cc1C	2152442	PGXHRGAPMAJZFR-UHFFFAOYSA-N	258.350	2.313	30	30	CEEC	
O=C(C=CN1CCN(c2ccccc2)CC1)C(F)(F)F	2265270103	WGTSWLHDBUPUBO-UHFFFAOYSA-N	284.281	2.454	30	30	CEEC	
CCC(COCCC#N)(COCCC#N)COCCC#N	5819274	MVIGWYTVWUNJIO-UHFFFAOYSA-N	293.367	2.174	30	30	CEEC	
N/C(=N/O)c1csc(-c2ccc(F)cc2F)n1	4284669	GHPGODRHTJYHPC-UHFFFAOYSA-N	255.249	2.183	30	30	CEEC	
COc1ccc(C(=O)ON=C(C)c2cnccn2)cc1	254873246	LJQSQFNRJNKCTF-UHFFFAOYSA-N	271.276	2.066	30	30	CEEC	
C[C@]12CC[C@H]3[C@H]4CCC(=O)C=C4[C@@H]4O[C@@H]4[C@H]3[C@H]1CC[C@@H]2O	2265351322	DBWWAGJEOBCAGZ-OYIUUFPVSA-N	288.387	2.476	30	30	CEEC	
C#CCOC(=O)NC(=O)c1ccc(C(F)(F)F)cc1	2157405	VDGWXHKPCIUZGT-UHFFFAOYSA-N	271.194	2.205	30	30	CEEC	
CCCCOc1ccc(CC(=O)NOC(C)=O)cc1	5821580	CYACPJGPSDSRQT-UHFFFAOYSA-N	265.309	2.002	30	30	CEEC	
COC1=C(C)[C@](C)(O)c2[nH]c3ccccc3c2C1=O	3913969	XHIVRAVUXVHJKQ-HNNXBMFYSA-N	257.289	2.492	30	30	CEEC	biogenic
CC1(C)CC(=O)C2=C(C1)O[C@H]1N(C3CC3)C(=O)C[C@]21C	33851070	JWUBYSJZGFSHGA-GDBMZVCRSA-N	275.348	2.387	30	30	CEEC	
COC(=O)N1CC[C@](C#N)(Nc2ccccc2)[C@@H](C)C1	33607648	AOEIBPYCEZZLSX-SWLSCSKDSA-N	273.336	2.469	30	30	CEEC	
C#Cc1cccc(NC(=O)[C@@H]2Cc3ccccc3CN2)c1	19477466	DTQOYMGYDVJVSB-KRWDZBQOSA-N	276.339	2.321	30	30	CEEC	
CN(C)C=Nc1ncc(C(=O)OC(C)(C)C)s1	254736618	POLKYAGDNCXWDC-UHFFFAOYSA-N	255.343	2.320	30	30	CEEC	
Cc1cc(C(F)(F)F)cc(-n2cc(C#N)c(N)n2)n1	142880	JQPXCEHBCPBKGH-UHFFFAOYSA-N	267.214	2.048	30	30	CEEC	
Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3CC[C@@H](C3)[C@H]2O)cc1	248005845	GMXQEGGWGFSJGM-NZBPQXDJSA-N	296.388	2.107	30	30	CEEC	
CC1(C)OB(c2cnc(C3CC3)c(F)c2)OC1(C)C	307692957	SPRHTHVENCYJTI-UHFFFAOYSA-N	263.121	2.397	30	30	CEEC	
COc1ccc([C@@H](NC(=O)OC(C)(C)C)/C(N)=N\O)cc1	36379826	WIJXSHGHHMOHDU-LLVKDONJSA-N	295.339	2.007	30	30	CEEC	in-vitro
CC(C)(C)c1cc(B2OC(C)(C)C(C)(C)O2)[nH]n1	206063958	UOMIJHVNLLGEHM-UHFFFAOYSA-N	250.151	2.006	30	30	CEEC	
Cc1ccc(NC(=S)[C@@H](C#N)C(N)=O)cc1Cl	76551	PQUUPINYCZPQPR-QMMMGPOBSA-N	267.741	2.013	30	30	CEEC	
CC(=O)C(=CNc1noc(C)c1Br)C(C)=O	90971	ZOHUIFVRVATTNP-UHFFFAOYSA-N	287.113	2.219	30	30	CEEC	
COc1ccc(/N=C(\SC)N2CCOCC2)cc1	13464623	ADWYXMRFPLOTPV-YPKPFQOOSA-N	266.366	2.378	30	30	CEEC	
CC(=O)/C(=N\O)C(=O)Nc1cccc2ccccc12	96331017	UPWDPYQUGVCRNB-DTQAZKPQSA-N	256.261	2.198	30	30	CEEC	
C=CCNC(=O)OC[C@](C)(COC(N)=O)[C@H](C)CC	5922632	YLYGPLGSAOZVSS-MFKMUULPSA-N	272.345	2.046	30	30	CEEC	
COC(=O)C=CCSc1nc(C)cc(C)c1C#N	2265278952	JNZZZNDWDDKELG-UHFFFAOYSA-N	262.334	2.391	30	30	CEEC	
CC1(C)CC2(CC(C)(C)N1)CC(C)(C)N(C[C@H]1CO1)C2=O	141684491	NXEKRGHBHLZGDE-LBPRGKRZSA-N	294.439	2.323	30	30	CEEC	
CC(C)(C)O/C(O)=N/[C@@H]1CCO[C@H]([C@@H]2CCCNC2)C1	328579481	KPUCPWPGEADPDP-UPJWGTAASA-N	284.400	2.263	30	30	CEEC	
O=C(C=CN=c1ccc(Cl)c[nH]1)C(F)(F)F	2265233877	NAPPSDDYMVSIIR-UHFFFAOYSA-N	250.607	2.214	30	30	CEEC	
CC(=O)OCCSc1ccc(C#N)cc1[N+](=O)[O-]	3125917	WKIWGMDWERMNOB-UHFFFAOYSA-N	266.278	2.122	30	30	CEEC	
CCOC(=O)c1csc(/N=C(\O)CN2CCCCC2)n1	20458765	ASOYVPVSIVLCLP-UHFFFAOYSA-N	297.380	2.394	30	30	CEEC	
O=C(N[C@@H]1CC(=NO)c2sccc21)C(F)(F)F	254379526	CVVHQSWBHHBOPT-RXMQYKEDSA-N	264.228	2.050	30	30	CEEC	
CC1(C)OB(c2c[nH]nc2Cc2ccccc2)OC1(C)C	309604333	FLDSKEAVWKERDA-UHFFFAOYSA-N	284.168	2.300	30	30	CEEC	
CCc1cccc(CC)c1NC(=O)N/C=N/N(C)C	38816523	VYEYUKSZULGYQW-UHFFFAOYSA-N	262.357	2.438	30	30	CEEC	
ON=Cc1ccc(-n2ccc(C(F)(F)F)n2)nc1	390823196	VVEVDCQDLLWSJO-UHFFFAOYSA-N	256.187	2.094	30	30	CEEC	
C=CCOC(=O)[C@H]1C=CCC[C@@H]1C(=O)OCC=C	59316883	DZFODZIXDZWVTA-RYUDHWBXSA-N	250.294	2.027	30	30	CEEC	
N/C(=N\OC(=O)Nc1ccccc1)c1ccc2nonc2c1	4361981	FZXDSAXCBBNWMC-UHFFFAOYSA-N	297.274	2.092	30	30	CEEC	
COc1ccc([C@@]23C=CC(=O)C[C@@H]2N(C)CC3)cc1OC	56871300	HDNHBCSWFYFPAN-IRXDYDNUSA-N	287.359	2.175	30	30	CEEC	biogenic,in-vitro
CN(C)/C=N/S(=O)(=O)c1cc(Cl)sc1Cl	4323287	BCLFARSNNNNYFG-ONNFQVAWSA-N	287.193	2.334	30	30	CEEC	
Oc1ccc(/C=N/NC(=S)N[C@@H]2C[C@H]3CC[C@H]2C3)cc1	102931989	RRAVVVWWUCHATP-NAPCGJSPSA-N	289.404	2.379	30	30	CEEC	
CCOC(=O)c1c(C)n[nH]c1N/N=C\c1ccccc1O	4344413	PZSNJFNHNVPJCB-NVNXTCNLSA-N	288.307	2.046	30	30	CEEC	
N#C[C@@H](CO)Cc1cc([N+](=O)[O-])ccc1N1CCCCC1	4336241	FPDQKJMWUTXOCB-LBPRGKRZSA-N	289.335	2.260	30	30	CEEC	
CC1(C)OB(c2ccc(O)nc2C(F)(F)F)OC1(C)C	307338631	UWELFDSYXPKZPV-UHFFFAOYSA-N	289.062	2.105	30	30	CEEC	
CC(C)(C)NC(=S)N/N=C/c1cccc([N+](=O)[O-])c1	76063	GDGQKSGLPGFSRL-MDWZMJQESA-N	280.353	2.191	30	30	CEEC	
C=CCc1ccc2oc(C(=O)OCC)cc(=O)c2c1O	132995	FQFRNZCQCFTFKG-UHFFFAOYSA-N	274.272	2.404	30	30	CEEC	
CCCCOc1ccc(CC(=O)NO)cc1CC	5298790	LDMNWDMAZKMCSI-UHFFFAOYSA-N	251.326	2.476	30	30	CEEC	
Cc1cc(B2OC(C)(C)C(C)(C)O2)ccc1[C@@H](C)N	306489415	LYEXOPPPPLJRAZ-LLVKDONJSA-N	261.174	2.314	30	30	CEEC	
C#CCOC(=O)Nc1cc(C(F)(F)F)cnc1OC	4335897	IMMRCJOTGYXGFH-UHFFFAOYSA-N	274.198	2.291	30	30	CEEC	
CC1(C)OB(c2cc3ccc(C#N)cc3[nH]2)OC1(C)C	206176512	LXKBDKXKRSBBLW-UHFFFAOYSA-N	268.125	2.339	30	30	CEEC	
O=C(ONC(=O)c1ccco1)c1ccc(Cl)cc1	137801	KRHDFNUZZDDLTH-UHFFFAOYSA-N	265.652	2.435	30	30	CEEC	
Cc1noc2cccc(B3OC(C)(C)C(C)(C)O3)c12	306324484	WAQIJYDQWKPMQT-UHFFFAOYSA-N	259.114	2.435	30	30	CEEC	
CC1=CC(=O)c2c(C=O)c(O)c(O)c(C(C)C)c2C1=O	1632370	CERPPXZGSNEVMI-UHFFFAOYSA-N	274.272	2.359	30	30	CEEC	endogenous,in-man
N#CCCOCCN(CCOCCC#N)c1ccccc1	5162381	LHIVWGDROKTSST-UHFFFAOYSA-N	287.363	2.354	30	30	CEEC	
NN=CC(=NNc1ccccc1)C(=O)c1cccs1	254391746	URLHBVZOVZMEJW-UHFFFAOYSA-N	272.333	2.343	30	30	CEEC	
O=C1C(=Cc2ccc3c(c2)OCO3)N2CCC1CC2	2265243086	NGNUATHUAAONSD-UHFFFAOYSA-N	257.289	2.051	30	30	CEEC	
CC(C)(C)O/C(O)=N/[C@@H]1CCO[C@H]([C@H]2CCCNC2)C1	328579482	KPUCPWPGEADPDP-XQQFMLRXSA-N	284.400	2.263	30	30	CEEC	
CC(=NNc1ccccc1)c1c(O)cc(C)oc1=O	254790676	DDTGDSPSQITKOT-UHFFFAOYSA-N	258.277	2.490	30	30	CEEC	
C=C(C)C(=O)OC[C@@H](C)OC[C@H](C)OC(=O)C(=C)C	39363476	JFZBUNLOTDDXNY-NEPJUHHUSA-N	270.325	2.019	30	30	CEEC	
COc1ccc(C[C@@H](C#N)CO)cc1Br	63064226	YYPUGKFPCIDECZ-VIFPVBQESA-N	270.126	2.132	30	30	CEEC	
C#CCOc1cccc(I)c1	41634755	UDBGVAQKPUBSNG-UHFFFAOYSA-N	258.058	2.303	30	30	CEEC	
COCCCNC(=S)N/N=C/c1ccccc1Cl	3161874	AFRIYAOMFSYTDC-OQLLNIDSSA-N	285.800	2.175	30	30	CEEC	
CN1CCN([C@H](C#N)c2ccc(Br)cc2)CC1	19934831	VSKSVCWNTWXBNL-CYBMUJFWSA-N	294.196	2.261	30	30	CEEC	
N#Cc1cccc(I)c1C#N	39249367	RFYJWYMJALNCEF-UHFFFAOYSA-N	254.030	2.035	30	30	CEEC	
COc1ccc(-c2nc(N)nc(SC)c2C#N)cc1	96271	DHBXKXLHWPQZKV-UHFFFAOYSA-N	272.333	2.328	30	30	CEEC	
COCOCc1cc(F)ccc1B1OC(C)(C)C(C)(C)O1	197413075	WHWKDFHWGFXWSF-UHFFFAOYSA-N	296.147	2.245	30	30	CEEC	
CCC(=O)OCCC(=O)N1C=Cc2ccccc2[C@@H]1C#N	3119097	AAISODGMPCCJTM-AWEZNQCLSA-N	284.315	2.407	30	30	CEEC	
FC1(F)[C@H]2CNC[C@@H]2C(F)(F)C(F)(F)C1(F)F	669371728	VOIAYICARKFWSA-IMJSIDKUSA-N	269.135	2.377	30	30	CEEC	
Cc1nccc(-c2cccc(NN=C(C#N)C#N)c2)n1	124757	FZYJPXJUGSAYLI-UHFFFAOYSA-N	262.276	2.267	30	30	CEEC	
C=C(C)C(=O)OCCN1CCOC12CCCCC2	31302848	DCEYPVNNJBGUHA-UHFFFAOYSA-N	253.342	2.098	30	30	CEEC	
C=CCNC(=O)OC[C@@](C)(COC(N)=O)[C@@H](C)CC	5925417	YLYGPLGSAOZVSS-GXFFZTMASA-N	272.345	2.046	30	30	CEEC	
Cc1cc(-c2nc(C(=O)/C=C/N(C)C)cs2)no1	124114	MZOZRFHAKNFBAS-SNAWJCMRSA-N	263.322	2.365	30	30	CEEC	
C=CCOC(=O)N[C@@H](C(=O)O)c1ccc(O)c(Cl)c1	33610981	XQXHWLUNAJQYRV-SNVBAGLBSA-N	285.683	2.084	30	30	CEEC	
CC(=NOC(=O)c1ccccc1F)c1cnccn1	254377630	FGCDKGAQDWPGEH-UHFFFAOYSA-N	259.240	2.197	30	30	CEEC	
COc1ccc(S(=O)(=O)Nc2sccc2C#N)cc1	117173	SEHOFEQGHXHPAP-UHFFFAOYSA-N	294.357	2.429	30	30	CEEC	
O=CCCOc1cccc(I)c1	62545291	YFDOLHCBZIJZQT-UHFFFAOYSA-N	276.073	2.259	30	30	CEEC	in-vitro
O=C(O)C=NNc1ncc(C(F)(F)F)cc1Cl	256010500	XCZMNXMOXHNLBG-UHFFFAOYSA-N	267.594	2.236	30	30	CEEC	
Cc1cc(B2OC(C)(C)C(C)(C)O2)ncc1Cl	206073934	AVDDMFVDPDQCAV-UHFFFAOYSA-N	253.538	2.343	30	30	CEEC	
CC1(C)C=CC2=C(O1)C(=O)C=C(Br)C2=O	41701567	QDRFEGIAXBZLQN-UHFFFAOYSA-N	269.094	2.036	30	30	CEEC	
CC(=NOc1cc(N)cc([N+](=O)[O-])c1)c1cccnc1	254493671	RYAQBEWAPMWOCT-UHFFFAOYSA-N	272.264	2.375	30	30	CEEC	
COS(=O)(=O)c1ccc2c(c1C)OC(C)(C)CC2=O	4336179	WMCSHXTTWIVXDU-UHFFFAOYSA-N	284.333	2.074	30	30	CEEC	
CC(C)(O)C(C)(C)OB(O)/C=C/c1ccc(C#N)cc1	1081087980	VEHUPSMWDSZMCR-MDZDMXLPSA-N	273.141	2.157	30	30	CEEC	
NC(=S)NN=Cc1ccc(OCc2ccccc2)cc1	17146898	XVIITPGJQGFFIP-UHFFFAOYSA-N	285.372	2.433	30	30	CEEC	
Cc1ccc(S(=O)(=O)n2ccc3c(C#N)ccnc32)cc1	79034094	NUMXATTZBJKUED-UHFFFAOYSA-N	297.339	2.453	30	30	CEEC	
CC1(C)OB([C@@H]2CC(=O)C23CCOCC3)OC1(C)C	2265384970	LRYVQCCCCDVGPV-SNVBAGLBSA-N	266.146	2.218	30	30	CEEC	
NC(=O)N/C(CSCc1c(F)cccc1Cl)=N/O	13464717	PQGVLIZKXWERFE-UHFFFAOYSA-N	291.735	2.168	30	30	CEEC	
CC(C)N1NC=C2C1=NC(=O)[C@@H](C#N)C21CCCCC1	136118081	DHMXWNZANCWHPZ-LLVKDONJSA-N	272.352	2.128	30	30	CEEC	
CN(C)C=CC(=O)c1cnc2sc3ccccc3n2c1=O	2265271996	YALAPHCWLVSTKW-UHFFFAOYSA-N	299.355	2.167	30	30	CEEC	
CON=Cc1cc(Br)cc(OC)c1O	254441999	YPIXSEODENXQET-UHFFFAOYSA-N	260.087	2.144	30	30	CEEC	
C#CCSc1nsc(SCC#C)c1C#N	2163375	XWYJKRZSAPDODU-UHFFFAOYSA-N	250.373	2.465	30	30	CEEC	
CCOC(=O)c1cc(C#N)c(C)nc1N(CC)CC	19834455	RAIPDRXZIINVDY-UHFFFAOYSA-N	261.325	2.285	30	30	CEEC	
CC1(C)OB(c2cccc3c2C(=O)CC3)OC1(C)C	2265381491	PFQUHWMYDOCFEP-UHFFFAOYSA-N	258.126	2.115	30	30	CEEC	
CN(C)C=Nc1nc2nccc(-c3ccccc3)n2n1	254441705	MFQZVJWSSIIUBM-UHFFFAOYSA-N	266.308	2.013	30	30	CEEC	
O=C(/C=C(/O)c1nn[nH]n1)c1cc2cc(Cl)ccc2[nH]1	299803305	HPVBQJCFJVPPQC-VZUCSPMQSA-N	289.682	2.116	30	30	CEEC	
COc1ccc(NC(=S)N/N=C/c2cccnc2)cc1	72271	NHSPGRXQJCGDQF-MHWRWJLKSA-N	286.360	2.411	30	30	CEEC	
CS(=O)(=O)c1noc(-c2ccc(Cl)cc2)c1C#N	95722	HHABHUIQGJHIIZ-UHFFFAOYSA-N	282.708	2.270	30	30	CEEC	
CCOC(=O)c1ccc(NC=C(C=NOC)[N+](=O)[O-])cc1	2265270066	JXMSUAGUDQVQNU-UHFFFAOYSA-N	293.279	2.026	30	30	CEEC	
NC(/C=C/c1ccc(C(F)(F)F)cc1[N+](=O)[O-])=N\O	35606093	ZRJVTMMHGMBAMM-DUXPYHPUSA-N	275.186	2.373	30	30	CEEC	
O=C1C=CC=CC1=CNCCCCNC=C1C=CC=CC1=O	2265369610	ODLIVIMLYFYWJQ-UHFFFAOYSA-N	296.370	2.104	30	30	CEEC	
CC1(C)CC(=O)C(=NNc2cccc(F)c2C#N)C(=O)C1	139236	UMCUDAWMHLPSCK-UHFFFAOYSA-N	287.294	2.423	30	30	CEEC	
COC(=O)[C@H]1C[C@](C#N)(c2ccccc2F)CCC1=O	91352006	IMIFXNDULPJOGF-ZUZCIYMTSA-N	275.279	2.129	30	30	CEEC	
COc1ccc(C(=O)C=C(O)CCC(=O)O)cc1	2265385833	ZNJCBIDTYPQYLN-UHFFFAOYSA-N	250.250	2.185	30	30	CEEC	
CCOC(=O)c1c(C)n[nH]c1N/N=C/c1cccc(O)c1	4336907	ZBFFNZXEOUDECY-OVCLIPMQSA-N	288.307	2.046	30	30	CEEC	
COc1cc2c(cc1OC)-c1c(C#N)sc(=N)n1CC2	31475495	NKOJJXLZHFCSHK-UHFFFAOYSA-N	287.344	2.141	30	30	CEEC	
O=[N+]([O-])c1ccc(/C(CN2CCCCC2)=N/O)cc1	20413860	WAMCFUBGKKOGOU-BUHFOSPRSA-N	263.297	2.259	30	30	CEEC	
CC(C)(C)OC(=O)N[C@H](CS)C(=O)OC(C)(C)C	142667590	ZLVFXLRGWYCEIQ-MRVPVSSYSA-N	277.386	2.151	30	30	CEEC	
COC(=O)/C=C/C(=O)c1ccc(Br)cc1	34797465	COBOPPYUVABISM-VOTSOKGWSA-N	269.094	2.361	30	30	CEEC	
N#C[C@H]1CC(=O)N(c2ccc(Br)cc2)C1	11894298	AYXHRDQXBUAHSA-MRVPVSSYSA-N	265.110	2.326	30	30	CEEC	
C=C(C)C(=O)OCCOC(=O)NC1CCCCC1	33637390	MPKBVHZWUVHGGN-UHFFFAOYSA-N	255.314	2.165	30	30	CEEC	
O=[N+]([O-])c1ccc(N/N=C/C(F)(F)F)c([N+](=O)[O-])c1	218422626	YXPVCBYRYBEMRE-UUILKARUSA-N	278.146	2.463	30	30	CEEC	
CCOC(=O)/C(=N\Nc1ccccc1)c1csc(N)n1	12368329	WQZBIKGBUQYDNG-BOPFTXTBSA-N	290.348	2.105	30	30	CEEC	
CCOC(=O)N(C)/C(=N/C(=O)NC1CCCCC1)N(C)C	103846599	UJHNZPYZZZECRI-DTQAZKPQSA-N	298.387	2.035	30	30	CEEC	
NC(=S)N/N=C1\CCOc2ccc3ccccc3c21	145384	CSOADSXAZRJUAV-LFIBNONCSA-N	271.345	2.160	30	30	CEEC	
C/C(=N\OCC(=O)OCCN(C)C)c1ccc(Cl)cc1	38807192	TXUGZLRUFAAHAO-LFIBNONCSA-N	298.770	2.185	30	30	CEEC	in-man
C#C[C@](C)(CC)OC(=O)NC(=O)c1ccccc1F	2161454	NNOHNJJBLTXGAI-CQSZACIVSA-N	263.268	2.494	30	30	CEEC	
CNC(=S)N/N=C/c1ccc(Cl)c(Cl)c1	172064	YVUMZHLNVWGIGQ-WLRTZDKTSA-N	262.165	2.421	30	30	CEEC	
CC(=O)O[C@@H](C#N)CC[P@](C)(=O)OCC(C)C	38634229	ZVLFTEXTYRDTHR-PIGZYNQJSA-N	261.258	2.412	30	30	CEEC	
CCCNC(=O)O/N=C/c1csc([N+](=O)[O-])c1	4323501	BJCSIEQJIFLFKF-VZUCSPMQSA-N	257.271	2.126	30	30	CEEC	
N#Cc1nnn(-c2cc(Cl)cc(Cl)c2)c1N	75795	SNVSYDXPPSXKMH-UHFFFAOYSA-N	254.080	2.028	30	30	CEEC	
C=C(C)C(=O)OCCCOCCCOC(=O)C(=C)C	2571949	AXEOCMRRJYBQKV-UHFFFAOYSA-N	270.325	2.022	30	30	CEEC	
CCOC(=O)c1sc(N)nc1-c1ccc(C#N)cc1	21986887	VPWLHUOWJFMELV-UHFFFAOYSA-N	273.317	2.441	30	30	CEEC	
CSc1ncccc1C(=O)N[C@@](C)(C#N)C(C)C	91678	FZGVAJCVGLPEME-ZDUSSCGKSA-N	263.366	2.472	30	30	CEEC	
Cn1nc(C(F)(F)F)c(Br)c1C#N	75847262	XIJBHHPLTQKRLX-UHFFFAOYSA-N	254.009	2.073	30	30	CEEC	
COc1cccc(C(=O)ON=C(C)c2cnccn2)c1	254616998	JPFFUPNYDFRADM-UHFFFAOYSA-N	271.276	2.066	30	30	CEEC	
CC1(C)OB(c2cc(Cl)cc(C=O)c2)OC1(C)C	218721066	CELWPCDDPBKUDJ-UHFFFAOYSA-N	266.533	2.452	30	30	CEEC	
CN1CCN([C@@H](C#N)c2ccc(Br)cc2)CC1	19934829	VSKSVCWNTWXBNL-ZDUSSCGKSA-N	294.196	2.261	30	30	CEEC	
CSc1nc2cc(C(C)(C)C)nn2c(N)c1C#N	96298	HUMXFDLPOCBQRK-UHFFFAOYSA-N	261.354	2.203	30	30	CEEC	
CCC(=O)Nc1ccc(OC)c(NCCOCCC#N)c1	5138647	CJDQTKFXDAUJHA-UHFFFAOYSA-N	291.351	2.386	30	30	CEEC	
C[C@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC#N	100871111	SJIZBTMQJSTRNH-XZJROXQQSA-N	256.349	2.440	30	30	CEEC	
O=S(=O)(NN=Cc1ccccc1F)c1ccccc1	254346238	CFMMQIQAJHLTTL-UHFFFAOYSA-N	278.308	2.138	30	30	CEEC	
CC(=O)N1CCC[C@@H](C(=NO)c2ccc(F)cc2F)C1	254821054	AWSUAHNYEZBUEP-SNVBAGLBSA-N	282.290	2.402	30	30	CEEC	
CC(=O)Nc1cc(F)c(C)c2c1C(=O)/C(=N/O)CC2	1857792986	TUUIIOPQMWHACM-MHWRWJLKSA-N	264.256	2.052	30	30	CEEC	
N/C(CN(Cc1ccccc1)c1ccccc1)=N\O	4215288	GOAZMLKQUGCOPO-UHFFFAOYSA-N	255.321	2.440	30	30	CEEC	in-man
CCCCCCCC[C@H](C(=O)OC)S(=O)(=O)O	100298744	QURGWARQWBLYFU-SNVBAGLBSA-N	266.359	2.166	30	30	CEEC	
S=C(N/N=C/c1c[nH]c2ccccc12)NC1CC1	166613	NLTYNLJTXYRHIU-OVCLIPMQSA-N	258.350	2.128	30	30	CEEC	
N#CN/C(=N\Cc1ccccc1)Nc1ccncc1	13208946	HKCIAYNSNFLSIC-UHFFFAOYSA-N	251.293	2.120	30	30	CEEC	
Cc1ccc(S(=O)(=O)O[C@H]2C[C@H]3CC[C@H]2CN3C)cc1	136712024	JAXDPGWQAFLXRD-GUTXKFCHSA-N	295.404	2.183	30	30	CEEC	
COc1cc2c(cc1OC)C(=O)/C(=C\C1CCNCC1)C2	22057900	MDJVFLZZPSQKFM-QPEQYQDCSA-N	287.359	2.369	30	30	CEEC	in-vitro
C/C1=C\CC[C@]2(C)O[C@H]2[C@H](O)[C@H](C(C)C)[C@@H](O)C1	238761694	ZLJPGLNKPXPCBJ-DKRAYQJXSA-N	254.370	2.268	30	30	CEEC	
CCCCCCCOCCOCCOCCOCCO	71788560	KFGBNEAUNSZVPZ-UHFFFAOYSA-N	292.416	2.016	30	30	CEEC	in-vitro
CC/C=C/C=C/[C@]1(C)OC(OC)=C(C(=O)C[C@H](C)O)C1=O	85550706	MIJOUROEQMOJOM-IDPLKRSHSA-N	294.347	2.065	30	30	CEEC	
N=C(N=C(N)N)Nc1nc(-c2ccc(Cl)cc2)cs1	20459018	AYSBDDMKAHXWKU-UHFFFAOYSA-N	294.771	2.084	30	30	CEEC	
O=C1C=CN(C2CC2)C(=O)[C@@H]1Cc1ccc(F)cc1	957654784	SUXOUKCXSKWBPF-CYBMUJFWSA-N	259.280	2.072	30	30	CEEC	
CC(C)COC(=O)C[C@@H](S)C(=O)OCC(C)C	33605288	UEOGGTWLWHHFID-SNVBAGLBSA-N	262.371	2.073	30	30	CEEC	
N#Cc1ccccc1NS(=O)(=O)c1cccs1	155032	YWBYRWHLWFUDDL-UHFFFAOYSA-N	264.331	2.421	30	30	CEEC	
CCc1cc(B2OC(C)(C)C(C)(C)O2)ccc1C(=O)OC	380932822	HPVPPGZLLDJSJO-UHFFFAOYSA-N	290.168	2.335	30	30	CEEC	
N#C[C@H](CO)Cc1cc([N+](=O)[O-])ccc1N1CCCCC1	4336240	FPDQKJMWUTXOCB-GFCCVEGCSA-N	289.335	2.260	30	30	CEEC	
C[C@@H]1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2CC#N	100871293	SJIZBTMQJSTRNH-LYRGGWFBSA-N	256.349	2.440	30	30	CEEC	
CN(C)C=CC(=O)c1cnc(-c2ccncc2)s1	2265272051	LWXJJGZRDIABBS-UHFFFAOYSA-N	259.334	2.463	30	30	CEEC	
CS(=O)(=O)c1ccc(C#Cc2ccccc2)cc1	22008543	YUUYAAWODVTJGO-UHFFFAOYSA-N	256.326	2.490	30	30	CEEC	
CSc1nc(-c2cccs2)c(C#N)c(=O)n1C	78679	UVBUNTGLVFTVEG-UHFFFAOYSA-N	263.347	2.102	30	30	CEEC	
N#C[C@H](C(=O)[C@@H]1Cc2ccccc2O1)c1cccnc1	2265384468	FFYKDBJCXKRLCL-ZFWWWQNUSA-N	264.284	2.262	30	30	CEEC	
COC(=O)c1sccc1NC=C(C(C)=O)C(C)=O	80270	UHEARZCMSFSBIP-UHFFFAOYSA-N	267.306	2.009	30	30	CEEC	
O=S1(=O)C[C@@H](C23CC4CC(CC(C4)C2)C3)CO1	142428768	IRFFHCFBVIKSHT-RFMXUXEOSA-N	256.367	2.179	30	30	CEEC	
C/C(=N\N=C1\NC(=O)CS1)c1ccc(Cl)s1	8656310	YKFKNTUUZVBCMM-LFYBBSHMSA-N	273.770	2.345	30	30	CEEC	
Cc1ccc(NN=Cc2c(O)cc(C)oc2=O)cc1	254498912	FJUQGJTYCQSRPV-UHFFFAOYSA-N	258.277	2.408	30	30	CEEC	
CNC(=S)N/N=C1\CCOc2ccc3ccccc3c21	13464793	DUVXQEATTYBVQR-SFQUDFHCSA-N	285.372	2.420	30	30	CEEC	
N#CCSc1nsc(SCC#N)c1C#N	2163377	DQTSXJISXZIYPN-UHFFFAOYSA-N	252.349	2.246	30	30	CEEC	
Cc1nn(CCC#N)c(C)c1Sc1ncccn1	4394724	OJBIWDIKBMUFMB-UHFFFAOYSA-N	259.338	2.355	30	30	CEEC	
N/C(=N/C[C@@H]1CCCO1)SCC(F)(F)C(F)F	74942625	VHKYHTNIWQHEGJ-LURJTMIESA-N	274.283	2.114	30	30	CEEC	
N#C/C(=N/Nc1ccc(OC(F)(F)F)cc1)C(N)=S	13657200	TYHJLVQXPFKZIB-IUXPMGMMSA-N	288.254	2.163	30	30	CEEC	
CNC(=O)[C@@H](C#N)C(=O)c1cc(Cl)cc(Cl)c1	133194912	YTCCMCDZBMBVKL-VIFPVBQESA-N	271.103	2.062	30	30	CEEC	
CCOC(=O)C1=C(C)NC(=C2C=CC(=O)C=C2)S1	136210886	VBAMDWNNTNVLAV-UHFFFAOYSA-N	263.318	2.024	30	30	CEEC	
CCOC(=O)c1c(C)csc1NC(=O)CC#N	80661	NNANQBYCTZBDKC-UHFFFAOYSA-N	252.295	2.085	30	30	CEEC	
CCNc1cc(C#N)c(N)c2c1C(=O)c1ccccc1C2=O	5114774	ATXPWKWYLDEURI-UHFFFAOYSA-N	291.310	2.348	30	30	CEEC	in-vitro
Cn1c([C@H](C#N)C(=O)c2ccncc2)nc2ccccc21	162488	GHXANTSHQLCIAM-GFCCVEGCSA-N	276.299	2.458	30	30	CEEC	
CS/C(=N\C#N)NCC[C@H]1CC1(Cl)Cl	4323387	VILTXCKUOOTIEU-LURJTMIESA-N	252.170	2.360	30	30	CEEC	
COC(=O)[C@@H]1C[C@@](C#N)(c2ccccc2F)CCC1=O	91352003	IMIFXNDULPJOGF-BMIGLBTASA-N	275.279	2.129	30	30	CEEC	
N#Cc1ccc([C@H]2NC(=O)c3cc([N+](=O)[O-])ccc3N2)cc1	4300274	YMUBOLIXWCQPFU-CQSZACIVSA-N	294.270	2.321	30	30	CEEC	
CCOC(=O)c1c(C)n[nH]c1/N=C/c1ccncc1	88624	AJSNYJAXKOZLHB-OVCLIPMQSA-N	258.281	2.040	30	30	CEEC	
CC1(C)C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc21	310013325	LXMBGAJEMKGVDR-UHFFFAOYSA-N	287.168	2.216	30	30	CEEC	
C[C@H]1CCC/C=C\C(=O)c2c(O)cc(O)cc2CC(=O)O1	13660156	AVIRMQMUBGNCKS-OAQKJQOQSA-N	290.315	2.495	30	30	CEEC	
CC1(C)OB(c2cc3c(s2)CCOC3)OC1(C)C	2265383634	HQHRISYJJFPHQD-UHFFFAOYSA-N	266.171	2.120	30	30	CEEC	
N/C(Cc1nc(-c2ccc(F)cc2)cs1)=N\O	15923469	ZVVTYQNOLOVBLD-UHFFFAOYSA-N	251.286	2.238	30	30	CEEC	
C#CCOc1cc(Br)ccc1C(=O)OC	98113591	DAJGSSWETBNTOP-UHFFFAOYSA-N	269.094	2.248	30	30	CEEC	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@@H](O)[C@@]43C)[C@H]1CC[C@@H]2O	2265351843	UYLFHDWRRUPJTQ-RYJUIXMKSA-N	290.403	2.460	30	30	CEEC	
O/C(=N\c1ncn[nH]1)N1CCCCc2ccccc21	39073361	SZRCTXUVXDVBNM-UHFFFAOYSA-N	257.297	2.193	30	30	CEEC	
C[C@@H]1C/C(=N\O)c2cc(Cl)ccc2S1(=O)=O	4709673	QCNXFNFPPFZTPX-ZYINGKCNSA-N	259.714	2.084	30	30	CEEC	
N#Cc1c(Cl)cccc1N[C@H]1CCCCNC1=O	141595	NDLDFGQCCVZUQQ-LBPRGKRZSA-N	263.728	2.292	30	30	CEEC	
C=CC[C@@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1	93097848	FHUDMACIXCQLGL-CYBMUJFWSA-N	255.314	2.274	30	30	CEEC	
CCC(=O)OCCC(=O)N1C=Cc2ccccc2[C@H]1C#N	3119096	AAISODGMPCCJTM-CQSZACIVSA-N	284.315	2.407	30	30	CEEC	
O=C1C=CN(C2CC2)C(=O)[C@H]1Cc1ccc(F)cc1	957654785	SUXOUKCXSKWBPF-ZDUSSCGKSA-N	259.280	2.072	30	30	CEEC	
O=CCCc1cc2c(cc1Br)OCO2	106491025	LGXSWVDTBSNSPD-UHFFFAOYSA-N	257.083	2.309	30	30	CEEC	
COc1ccc(CC/N=C(/S)N(C)C)cc1OC	13658973	MNAYFOKNPTZUNC-UHFFFAOYSA-N	268.382	2.094	30	30	CEEC	
C=CCNC(=S)NCc1ccc(-c2csnn2)cc1	4389482	AJFLODCFPAYNIF-UHFFFAOYSA-N	290.417	2.355	30	30	CEEC	
C[Si](C)(C)C#Cc1cnc(Br)nc1	200763437	VAGPYWLNWKBSBU-UHFFFAOYSA-N	255.191	2.468	30	30	CEEC	
CS/C(=N\S(=O)(=O)c1ccccc1)N1CCCC1	13464497	YYISVWRPMRNDCM-SEYXRHQNSA-N	284.406	2.190	30	30	CEEC	
O=C(C=CN1CCN(Cc2ccccc2)CC1)C(F)(F)F	2265233874	DSTRKKLZDQJGET-UHFFFAOYSA-N	298.308	2.449	30	30	CEEC	
O=S1(=O)C[C@H](C23CC4CC(CC(C4)C2)C3)CO1	142428577	IRFFHCFBVIKSHT-CRIDGIJHSA-N	256.367	2.179	30	30	CEEC	
C#CCSc1nc(C)cc(C(=O)OCC)c1C#N	3135261	SFVBDRXPTIYGLR-UHFFFAOYSA-N	260.318	2.164	30	30	CEEC	
N#Cc1cc(Br)ncc1Br	238052532	DOZJLQDHWWHDKV-UHFFFAOYSA-N	261.904	2.478	30	30	CEEC	
O=C1[C@H](C=NOCc2ccccc2)CCN1c1ncccn1	380941466	MSRGIURDIQTDMP-AWEZNQCLSA-N	296.330	2.032	30	30	CEEC	
COCCOc1cccc(B2OC(C)(C)C(C)(C)O2)c1F	2265384876	BKTHVMKGYZKYFY-UHFFFAOYSA-N	296.147	2.150	30	30	CEEC	
Cc1cc(/C(N)=N/OC(=O)c2cccc(Cl)c2)no1	13656724	IZXCMDLPALKTIR-UHFFFAOYSA-N	279.683	2.114	30	30	CEEC	
O=CC(=NNc1ccc(F)cc1)C(=O)c1ccncc1	254506749	CNIQTDPOLDGJJS-UHFFFAOYSA-N	271.251	2.070	30	30	CEEC	
CC1(C)OB([C@H]2CC(=O)C23CCOCC3)OC1(C)C	2265384969	LRYVQCCCCDVGPV-JTQLQIEISA-N	266.146	2.218	30	30	CEEC	
O=C(O)C=CC(=O)OCC(F)(F)C(F)(F)C(F)(F)F	2265303223	GAIGXXPLWNCDAG-UHFFFAOYSA-N	298.110	2.003	30	30	CEEC	
N#Cc1cccc(CSC2=NCN(C3CC3)CN2)c1	166883	PRDPFKAYALKMQU-UHFFFAOYSA-N	272.377	2.130	30	30	CEEC	
N#Cc1cc(F)c(O)c(I)c1	96331608	WOOFZTUQMBZIMR-UHFFFAOYSA-N	263.009	2.008	30	30	CEEC	
Cc1cc(S(=O)(=O)/N=C/N(C)C)c(C)cc1Cl	4300316	MCJFCZNEUFCMMA-NTUHNPAUSA-N	274.773	2.235	30	30	CEEC	
C=C(C)C(=O)OC[C@H](C)OC[C@@H](C)OC(=O)C(=C)C	39363475	JFZBUNLOTDDXNY-NWDGAFQWSA-N	270.325	2.019	30	30	CEEC	
CN/C(C)=C(\C(=O)OC)C(=O)c1ccc(Cl)cc1	100377704	WBKNONYADLNDPB-FLIBITNWSA-N	267.712	2.189	30	30	CEEC	
C[C@H](C(=O)C=CN(C)C)n1cc(C(F)(F)F)ccc1=O	2265272045	LARVYCQAUIFSAJ-SECBINFHSA-N	288.269	2.073	30	30	CEEC	
COC(=O)N1CC[C@@](C#N)(Nc2ccccc2)[C@H](C)C1	33607654	AOEIBPYCEZZLSX-DOMZBBRYSA-N	273.336	2.469	30	30	CEEC	
Cc1ccc2c(c1)C(=NOS(C)(=O)=O)CCS2	254385615	MZRJENKSEJZUNG-UHFFFAOYSA-N	271.363	2.171	30	30	CEEC	
O=S(=O)(O)ONc1ccc2c(c1)Cc1ccccc1-2	6116912	ASQVEYUODMRXBR-UHFFFAOYSA-N	277.301	2.404	30	30	CEEC	
CCCCCCC1=CC[C@@H](C(C(=O)OC)C(=O)OC)C1=O	5820261	QJSAZIYBBQRVEA-LBPRGKRZSA-N	296.363	2.434	30	30	CEEC	
Cc1ccccc1C(=O)c1c[nH]c(C(=O)N=CN(C)C)c1	254761886	LFDWKXJHJIDDKC-UHFFFAOYSA-N	283.331	2.284	30	30	CEEC	
CC1=CC(=O)C=C(O)/C1=N\Nc1ccc([N+](=O)[O-])cc1	18129709	DJQKTCCAPLEDRJ-SQFISAMPSA-N	273.248	2.334	30	30	CEEC	
COc1cc(Cl)cc(B2OC(C)(C)C(C)(C)O2)n1	206074077	NVMIIRGGCVPJFK-UHFFFAOYSA-N	269.537	2.043	30	30	CEEC	
CN(C)C=Nc1nc2nccc(-c3ccc(F)cc3)n2n1	254634510	VLZPBIHYCDBOGL-UHFFFAOYSA-N	284.298	2.152	30	30	CEEC	
Oc1ccccc1/C=N/NC(=S)N[C@@H]1C[C@H]2CC[C@H]1C2	102931979	MWDXVNLHHGFYED-ANPYOYFSSA-N	289.404	2.379	30	30	CEEC	
CCOC(=O)c1cc(C)n(-c2cccc(F)c2C#N)n1	75564	WFOHQENAQWUDHA-UHFFFAOYSA-N	273.267	2.368	30	30	CEEC	
C=CCOc1ccccc1OC[C@H](O)CN(N=O)C(C)C	5760275	YNIJTDHMIVPPSK-CYBMUJFWSA-N	294.351	2.383	30	30	CEEC	
CC(C)(C)OC(=O)N1CCC2(CCOCC2)C[C@@H]1C=O	2265385138	GNLVJUZBNSCLMJ-GFCCVEGCSA-N	283.368	2.382	30	30	CEEC	
N/C(Cc1nc(-c2cccc([N+](=O)[O-])c2)cs1)=N\O	4322484	GFNVUQSKXQZCBV-UHFFFAOYSA-N	278.293	2.007	30	30	CEEC	
CC1(C)OB(c2cnc(C(F)(F)F)c(C#N)c2)OC1(C)C	309631084	IDPIIAIFQHXIAL-UHFFFAOYSA-N	298.073	2.271	30	30	CEEC	
CN(C)C=CC(=O)c1cccc(Br)n1	2265237582	HYOMMVMFAJNUQK-UHFFFAOYSA-N	255.115	2.102	30	30	CEEC	
N#Cc1ccc2c(c1)S(=O)(=O)c1ccccc1C2	38647188	CVJGTZDTLJIRCZ-UHFFFAOYSA-N	255.298	2.295	30	30	CEEC	
CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@H]1CC=C(C)C	90506259	CEVCTNCUIVEQOY-IBPCWRJOSA-N	282.380	2.055	30	30	CEEC	
CCCCCCCCCCOC[C@@H](O)CS(=O)(=O)O	100312364	PFTRWKDHFVUGOR-CYBMUJFWSA-N	296.429	2.392	30	30	CEEC	
CC(C)(C)OC(=O)C[C@@H](C#N)NC(=O)OC(C)(C)C	113237542	YHQGGLCCSOSZCJ-VIFPVBQESA-N	270.329	2.135	30	30	CEEC	
CC(C)(C)NC[C@@H](O)Cc1cccc2[nH]c(C#N)cc12	2379511	VVQXZVPXEOJINA-ZDUSSCGKSA-N	271.364	2.331	30	30	CEEC	
NC(N)=Nc1nc2cc(C(F)(F)F)ccc2s1	137759003	LTTQMCLAWPKCKV-UHFFFAOYSA-N	260.244	2.220	30	30	CEEC	
CC(C)(C)OC(=O)N1CCC2(CC1)CC(=O)C=CO2	224922039	NGVQWGUTUXGNJC-UHFFFAOYSA-N	267.325	2.259	30	30	CEEC	
C[C@@H]1CC[C@@H](Nc2nnc(/N=C/N(C)C)[nH]2)C[C@H]1C	242750699	ZWHQCCGYZKFVLV-GMTAPVOTSA-N	264.377	2.263	30	30	CEEC	
CN(C)/C=N/S(=O)(=O)c1ccc(Cl)c(Cl)c1	15923452	WEJPWPCDROJUTC-WUXMJOGZSA-N	281.164	2.272	30	30	CEEC	
C[C@H]1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C(=O)O1	2265383652	KOXPKCYPMJEJSP-JTQLQIEISA-N	288.152	2.087	30	30	CEEC	
CC(=O)O[C@H](C#N)CC[P@@](C)(=O)OCC(C)C	38634220	ZVLFTEXTYRDTHR-GTNSWQLSSA-N	261.258	2.412	30	30	CEEC	
COc1ccccc1N1CCN(CCCC#N)CC1	58486552	WVSYERWOHPJBJI-UHFFFAOYSA-N	259.353	2.121	30	30	CEEC	
O=C1CS/C(=N\C2CC2)N1Cc1cccs1	4709091	YSNFILJZYNFIQG-QXMHVHEDSA-N	252.364	2.342	30	30	CEEC	
CS/C(=N/C#N)NCc1c(N(C)C)cccc1N(C)C	4693396	ADNRJFBQBNVWTL-UHFFFAOYSA-N	291.424	2.108	30	30	CEEC	
CC(C)(C)OC(=O)CC[C@@H](C=O)NC(=O)OC(C)(C)C	140949120	LDUGHSSAMOWUMF-JTQLQIEISA-N	287.356	2.201	30	30	CEEC	
Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2[nH]ncc12	307530017	VDFYLUKGYAKGQZ-UHFFFAOYSA-N	258.130	2.171	30	30	CEEC	
CCOC(=O)/C(=N\C(=O)OC(C)(C)C)C(F)(F)F	100206149	XCDMKJZDUVQSMI-MKMNVTDBSA-N	269.219	2.488	30	30	CEEC	
C#CCOc1ccc([N+](=O)[O-])cc1C(=O)NCCCC	33605623	BNNHAQLPTDVJRX-UHFFFAOYSA-N	276.292	2.137	30	30	CEEC	
COCCOc1ccc(Br)cc1C#N	113817648	ZIUXMMDHPRYAGQ-UHFFFAOYSA-N	256.099	2.346	30	30	CEEC	
C[C@@H]1CC[C@H](Nc2nnc(/N=C/N(C)C)[nH]2)C[C@H]1C	242750700	ZWHQCCGYZKFVLV-MXWKQRLJSA-N	264.377	2.263	30	30	CEEC	
CC1(C)OB(c2cccc(OC(F)(F)F)n2)OC1(C)C	306608291	VNXBJBZNUZKQBC-UHFFFAOYSA-N	289.062	2.279	30	30	CEEC	
N#Cc1c(Cl)cccc1N[C@@H]1CCCCNC1=O	141599	NDLDFGQCCVZUQQ-GFCCVEGCSA-N	263.728	2.292	30	30	CEEC	
C#CCOc1cc(Cl)c(N)cc1C(=O)NCCCC	2034520	PEHDKEOBNLOTTE-UHFFFAOYSA-N	280.755	2.464	30	30	CEEC	
C[C@]12CC[C@H]3[C@H]4CCC(=O)C=C4[C@@H]4O[C@@H]4[C@H]3[C@@H]1CC[C@@H]2O	2265351319	DBWWAGJEOBCAGZ-HJCDNBPFSA-N	288.387	2.476	30	30	CEEC	
CCCc1c(C(=O)O)cnn1-c1cccc(C#N)c1	35779162	SNGSCHXHJPQPLT-UHFFFAOYSA-N	255.277	2.395	30	30	CEEC	
O=C1C(=Cc2cccc([N+](=O)[O-])c2)N2CCC1CC2	2265271953	OTLZCUTYLMWZKH-UHFFFAOYSA-N	258.277	2.230	30	30	CEEC	
C=CCOC(=O)[C@@H]1C=CCC[C@H]1C(=O)OCC=C	59316885	DZFODZIXDZWVTA-VXGBXAGGSA-N	250.294	2.027	30	30	CEEC	
N#C[C@@H](CO)Cc1cc(Br)ccc1F	63064082	DNMHSYYYITXCBB-ZETCQYMHSA-N	258.090	2.263	30	30	CEEC	
CC(=O)O[C@H](C#N)CC[P@](C)(=O)OCC(C)C	38634223	ZVLFTEXTYRDTHR-APPDUMDISA-N	261.258	2.412	30	30	CEEC	
O=S(=O)(O)C(F)(F)C(F)(F)C(F)(F)C(F)F	111888359	UTWCWKUZICRKOA-UHFFFAOYSA-N	282.108	2.003	30	30	CEEC	
O/N=C/Nc1nnc(Cc2ccc(F)cc2)s1	4401003	XPYQNYDGSLXBSA-UHFFFAOYSA-N	252.274	2.097	30	30	CEEC	
CN(C)C=NC(=O)c1cc(C(=O)c2ccc(F)cc2)c[nH]1	254748759	GERKZRIOARWJGK-UHFFFAOYSA-N	287.294	2.115	30	30	CEEC	
COc1ccc(N/N=C(\C#N)c2ccccn2)cc1	4371344	ZRCWUGHEGHUWJR-NBVRZTHBSA-N	252.277	2.430	30	30	CEEC	
CC1(C)OB(c2ccnn2-c2ccc(F)cc2)OC1(C)C	223265523	FRYIQWYHWIZOKF-UHFFFAOYSA-N	288.131	2.311	30	30	CEEC	
Cc1nc(C(F)(F)F)c(C(=O)N=CN(C)C)s1	254825483	IOMUBQJWASCSJS-UHFFFAOYSA-N	265.260	2.200	30	30	CEEC	
COc1cc2c(c(OC)c1OC)CC(=NO)CCC2	252626608	RCAKSFBHTACZEL-UHFFFAOYSA-N	265.309	2.421	30	30	CEEC	
CCCCCCCC(=O)NCCCC[C@H](N)C(=O)O	32841053	DUZODDYGMSCYMJ-LBPRGKRZSA-N	272.389	2.045	30	30	CEEC	endogenous,in-man
CC1(C)OB(c2ncccc2Br)OC1(C)C	206111495	GMIPPBLGYDJYAQ-UHFFFAOYSA-N	283.962	2.143	30	30	CEEC	
CN(C)C=CC(=O)c1cccc(N2CC(C)(C)C2=O)c1	2265279403	SMDWXLBHDLBVFL-UHFFFAOYSA-N	272.348	2.317	30	30	CEEC	
CC(C)NC(=O)O/N=C/c1csc([N+](=O)[O-])c1	143259	RVQKCAXOWSAFQQ-ONNFQVAWSA-N	257.271	2.125	30	30	CEEC	
CC(C)=NOC(=O)c1c(C)noc1-c1snnc1C	122464	WHSFFWSKAOVEDY-UHFFFAOYSA-N	280.309	2.363	30	30	CEEC	
N/C(=N/O)c1nccnc1Sc1ccc(Cl)cc1	4697058	NWQPERNXYASCCM-UHFFFAOYSA-N	280.740	2.376	30	30	CEEC	
Cc1ccc(Nc2nc(N=CN(C)C)n[nH]2)cc1C	254393974	SZZVTJNKEUGJEU-UHFFFAOYSA-N	258.329	2.387	30	30	CEEC	
O=C1[C@@H](C=NOCc2ccccc2)CCN1c1ncccn1	380941467	MSRGIURDIQTDMP-CQSZACIVSA-N	296.330	2.032	30	30	CEEC	
C=C[C@@H](C)Oc1c(OC)cc(CCN)cc1OC	52143979	VMUSJSNRIRZXDE-SNVBAGLBSA-N	251.326	2.158	30	30	CEEC	
CCCCOc1ccc(CC(=O)NOC(=O)CC)cc1	5821581	MTIYXWKQBBXCCC-UHFFFAOYSA-N	279.336	2.392	30	30	CEEC	
CNC(=O)O/N=C(\N)Cc1csc2ccccc12	8552971	PCRGAQHURKFVCA-UHFFFAOYSA-N	263.322	2.072	30	30	CEEC	
CCOC(=O)c1c(C)n[nH]c1N/N=C/c1ccc(O)cc1	4336905	QJWZUTOVQMCQOV-OVCLIPMQSA-N	288.307	2.046	30	30	CEEC	
N#Cc1cc(Oc2ccc(CC(=O)O)cc2)ccn1	61812890	QFEYWPXBMRNHBI-UHFFFAOYSA-N	254.245	2.373	30	30	CEEC	in-vitro
CCOC(=O)/C(N)=N\Nc1ccc(Cl)cc1Cl	15443915	MTFKHQNRZCFCMS-UHFFFAOYSA-N	276.123	2.241	30	30	CEEC	
CC(C)(C)OC(=O)N1CCCO[C@H](CCS)C1	2265384948	JAFOOLSBKYIJJR-SNVBAGLBSA-N	261.387	2.332	30	30	CEEC	
Cc1nc(N)nc(N/N=C/c2c(F)cccc2Cl)n1	4382731	CJJXXKYOCNSGCP-PJQLUOCWSA-N	280.694	2.001	30	30	CEEC	
CCCCCCCC(=O)N(CCC(=O)O)CCC(=O)O	103839742	VDMVVNIBTYGBKL-UHFFFAOYSA-N	287.356	2.125	30	30	CEEC	
N#Cc1ccc([C@@H]2NC(=O)c3cc([N+](=O)[O-])ccc3N2)cc1	4300275	YMUBOLIXWCQPFU-AWEZNQCLSA-N	294.270	2.321	30	30	CEEC	
COC(=O)C(=NNc1cccc(C(F)(F)F)c1)C(C)=O	725274082	NUCVJPBDMFZAPC-UHFFFAOYSA-N	288.225	2.235	30	30	CEEC	
COc1ccc(OC)c(C=C2C(=O)C3CCN2CC3)c1	2265271906	DCDDXBMYLSHGGN-UHFFFAOYSA-N	273.332	2.339	30	30	CEEC	
Cc1cc(C)c(N/C(N)=N\c2nc(=O)cc(C)[nH]2)c(C)c1	18084774	QERUFVDJGSMGRK-UHFFFAOYSA-N	285.351	2.062	30	30	CEEC	
CC(C)(C)OC(=O)N1CCOc2c(C#N)cncc2C1	2265381511	VDVIQBVBOLUSJI-UHFFFAOYSA-N	275.308	2.083	30	30	CEEC	
C/C(=N\O)c1ccc(OCC(=O)N2CCCCC2)cc1	5179068	XUDSQIDNHJMBBW-FOWTUZBSSA-N	276.336	2.276	30	30	CEEC	in-man
C[C@@H]1Cc2cc(B3OC(C)(C)C(C)(C)O3)ccc2C(=O)O1	2265383653	KOXPKCYPMJEJSP-SNVBAGLBSA-N	288.152	2.087	30	30	CEEC	
O=C(O/N=C/c1ccc2c(c1)OCO2)c1ccco1	163044	AZBWGJNKLGZKJI-VGOFMYFVSA-N	259.217	2.199	30	30	CEEC	
Cc1cc(/C(N)=N/OC(=O)c2ccccc2Cl)no1	13656722	QECBWEUYVVJCJX-UHFFFAOYSA-N	279.683	2.114	30	30	CEEC	
N/C(=N\OC(=O)c1ccccc1)c1ccc(F)cc1F	4365221	JXVKJKQHDWWWMY-UHFFFAOYSA-N	276.242	2.442	30	30	CEEC	
CCCCCCCCOP(=O)(OCCN)OCCN	111898292	HZNODAMWRWZWQI-UHFFFAOYSA-N	296.348	2.422	30	30	CEEC	
Cn1cc(Br)c(/C=N/Nc2ccccn2)n1	4348022	DYHWYEMHDKWXET-AWNIVKPZSA-N	280.129	2.024	30	30	CEEC	
COCC(=O)N(c1c(C)cccc1C)[C@@H](C)/C=N/OC	38796284	PVKHDHPDXOREJI-WFSQQTBHSA-N	278.352	2.304	30	30	CEEC	
COc1cc(F)c(B2OC(C)(C)C(C)(C)O2)c(OC)c1	2265378629	QAAWYQVTXHVYJX-UHFFFAOYSA-N	282.120	2.142	30	30	CEEC	
N/C(=N\OC(=O)c1cccs1)c1ccc2c(c1)CCO2	4390687	PSSYQYPUOPHYTA-UHFFFAOYSA-N	288.328	2.160	30	30	CEEC	
Cc1ccc(/C(=N\N(C)C)C(=O)C(F)(F)F)cc1	4324211	TXLQGHPEFXPMIE-MHWRWJLKSA-N	258.243	2.392	30	30	CEEC	
CC1(C)OB(c2cccc(C3(O)CCC3)c2)OC1(C)C	307692081	QYLJFOOKBHSOTA-UHFFFAOYSA-N	274.169	2.357	30	30	CEEC	
CC1(C)CC(=O)C2=C(C1)O[C@@H]1N(C3CC3)C(=O)C[C@]21C	33851071	JWUBYSJZGFSHGA-GOEBONIOSA-N	275.348	2.387	30	30	CEEC	
CCCCCCCCCCC(=O)N(CCO)CCO	111412682	ZDJBDLYSTNLOIW-UHFFFAOYSA-N	273.417	2.330	30	30	CEEC	
O=C[C@H]1C(=O)N(c2ccccc2)N=C1c1ccccc1	100067607	USUWCDUGDZBZMJ-CQSZACIVSA-N	264.284	2.253	30	30	CEEC	
C#CCc1ccc(NC(C)=O)cc1C(=O)NCCCC	1855599	VYMLFKJXQVPAKF-UHFFFAOYSA-N	272.348	2.351	30	30	CEEC	
CC1(C)CC2(CC(C)(C)N1)CC(C)(C)N(C[C@@H]1CO1)C2=O	141684289	NXEKRGHBHLZGDE-GFCCVEGCSA-N	294.439	2.323	30	30	CEEC	
COC(=O)c1ccc(CC#N)cc1Br	206279223	AOVNDOIIROUEIH-UHFFFAOYSA-N	254.083	2.302	30	30	CEEC	
CON=CC(=CN(C)C)C(=O)Nc1ccc(Cl)cc1	2265276391	IEBIFELWPXHXRK-UHFFFAOYSA-N	281.743	2.356	30	30	CEEC	
CS/C(=N\C#N)NCC[C@@H]1CC1(Cl)Cl	4323386	VILTXCKUOOTIEU-ZCFIWIBFSA-N	252.170	2.360	30	30	CEEC	
S=C(N/N=C\c1cc[nH]n1)Nc1ccc(Cl)cc1	39337452	SDAVTEFGGVMOQR-AUWJEWJLSA-N	279.756	2.384	30	30	CEEC	
CC1(C)OB(c2ccc3ncc(F)nc3c2)OC1(C)C	203571308	OSJRWWPQNQLMQB-UHFFFAOYSA-N	274.104	2.068	30	30	CEEC	
O=S(=O)(NN=Cc1ccc(F)cc1)c1ccccc1	15987518	KZVGIEFVBJSSOA-UHFFFAOYSA-N	278.308	2.138	30	30	CEEC	
C[C@]12CC[C@H]3[C@H]4CCC(=O)C=C4[C@@H]4O[C@@H]4[C@H]3[C@H]1CC[C@H]2O	2265351321	DBWWAGJEOBCAGZ-NBKMAILUSA-N	288.387	2.476	30	30	CEEC	
N/C(=N\O)c1cccc(CSc2ccccn2)c1	4344775	GSFBPBJMVBTWDN-UHFFFAOYSA-N	259.334	2.468	30	30	CEEC	
COCCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F	203588985	KHWUINGYQBQZKI-UHFFFAOYSA-N	296.147	2.150	30	30	CEEC	
COc1cc(OC)c(/C=[N+](\[O-])C(C)(C)C)c(OC)c1	6331	PHKZCVKPGLECTC-DHDCSXOGSA-N	267.325	2.440	30	30	CEEC	
CSc1ncccc1C(=O)N[C@](C)(C#N)C(C)C	91674	FZGVAJCVGLPEME-CYBMUJFWSA-N	263.366	2.472	30	30	CEEC	
N/C(Cc1cccs1)=N\OC(=O)c1ccco1	4394978	YEMBJKVECMMYTN-UHFFFAOYSA-N	250.279	2.013	30	30	CEEC	
COC(=O)C(=CN(C)C)N=Cc1ccc(Cl)cc1	2265270099	SXXCMYIFCGKWKX-UHFFFAOYSA-N	266.728	2.335	30	30	CEEC	
CC(C)(C)OC(=O)N1CCc2c(C#N)cncc2C1	260124679	HYCPDXFXPDTTKC-UHFFFAOYSA-N	259.309	2.246	30	30	CEEC	
N#Cc1ccc(N2C(=O)C3=C(SCCS3)C2=O)cc1	154201	XAPXLGUAVJCZOZ-UHFFFAOYSA-N	288.353	2.123	30	30	CEEC	
FC1(F)[C@@H]2CNC[C@H]2C(F)(F)C(F)(F)C1(F)F	669371729	VOIAYICARKFWSA-QWWZWVQMSA-N	269.135	2.377	30	30	CEEC	
CSC(=NC#N)N1CCN(c2ccccc2)CC1	252679037	XPSXOJWALOITLV-UHFFFAOYSA-N	260.366	2.009	30	30	CEEC	
COCC(=O)N(c1c(C)cccc1C)[C@H](C)/C=N/OC	38796286	PVKHDHPDXOREJI-BPKVKKHESA-N	278.352	2.304	30	30	CEEC	
N/C(=N/C[C@H]1CCCO1)SCC(F)(F)C(F)F	74942623	VHKYHTNIWQHEGJ-ZCFIWIBFSA-N	274.283	2.114	30	30	CEEC	
C#Cc1cccc(NCN2C(=O)c3ccccc3C2=O)c1	100236	ATWYFJATGAJWHZ-UHFFFAOYSA-N	276.295	2.334	30	30	CEEC	
C/C(=N\NC(=S)NC[C@H]1CCCO1)c1cccs1	143241	UBPWYQCQTYYSSB-GMROUXNLSA-N	283.422	2.115	30	30	CEEC	
COC(=O)c1ccc2c(c1)c(C#N)nn2[C@@H]1CCCCO1	585656134	LFSNDVQQTTXVDW-AWEZNQCLSA-N	285.303	2.394	30	30	CEEC	
Cc1ccc(-n2ncc(C#N)c2N=CN(C)C)cc1	263632756	SSWJPXMGKXDBFZ-UHFFFAOYSA-N	253.309	2.274	30	30	CEEC	
C#CCOC(=O)Nc1cnc(N(C)C)c(C(F)(F)F)c1	19925042	KWLSAQAXNCXSEB-UHFFFAOYSA-N	287.241	2.348	30	30	CEEC	
C[C@H]1NCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21	196418249	QDTAWQSYHADTLC-SNVBAGLBSA-N	259.158	2.150	30	30	CEEC	
C/C(=N\O)c1sc2nc(C(F)(F)F)nn2c1C	1032067	NSLSMZHEJZFSJN-LZWSPWQCSA-N	264.232	2.316	30	30	CEEC	
CCOC(=O)c1cnc2ccc(F)c(C#N)c2c1O	8647746	UZDURNYKWUYBOY-UHFFFAOYSA-N	260.224	2.128	30	30	CEEC	
C=C(CNS(=O)(=O)c1ccc(C)cc1)C(F)(F)F	136673801	XIOSTXGMKXZCMM-UHFFFAOYSA-N	279.283	2.392	30	30	CEEC	
C/C(=N\NC1=NCCCN1)c1ccc(Cl)cc1	4693105	DUBIKZMSEIIBDN-CXUHLZMHSA-N	250.733	2.003	30	30	CEEC	
CN(C)c1ccc(C=C2C(=O)C3CCN2CC3)cc1	2265276162	CXRHRCPGSKIIDH-UHFFFAOYSA-N	256.349	2.388	30	30	CEEC	
CS(=O)(=O)c1[nH]nc(-c2ccccc2Cl)c1C#N	95717	WHBDJSQCCZQGBD-UHFFFAOYSA-N	281.724	2.005	30	30	CEEC	
COc1cccc(NN=C(C#N)S(=O)(=O)C(C)(C)C)c1	254623498	KTCKWWVRCJVFTE-UHFFFAOYSA-N	295.364	2.157	30	30	CEEC	
C#C[C@@](C)(CC)OC(=O)NC(=O)c1ccccc1F	2161456	NNOHNJJBLTXGAI-AWEZNQCLSA-N	263.268	2.494	30	30	CEEC	
CC(=NOC(=O)c1c(F)cccc1F)c1cnccn1	254868721	QNXWCDBVGZGBCM-UHFFFAOYSA-N	277.230	2.336	30	30	CEEC	
C#CCOC(=O)Nc1ccc(OCC(F)(F)F)nc1	37866226	VPBIPJPHROZBRT-UHFFFAOYSA-N	274.198	2.204	30	30	CEEC	
COC(=O)[C@]1(OC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1	1774020997	UQLCSVZQYNFVBN-HNNXBMFYSA-N	296.172	2.286	30	30	CEEC	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@@H](O)[C@@]43C)[C@H]1CC[C@H]2O	2265351842	UYLFHDWRRUPJTQ-QTXBKPEDSA-N	290.403	2.460	30	30	CEEC	
Cc1ccc(OCCCCCNCCS)nc1	3598877	CPPXLAWHXVGFEG-UHFFFAOYSA-N	254.399	2.459	30	30	CEEC	
CN1C(=O)C(=NNc2ccccc2)c2ccccc21	252622430	NVCNNXBWDJPMGC-UHFFFAOYSA-N	251.289	2.479	30	30	CEEC	
CC1(C)OB(c2cc3ccc(C=O)cc3[nH]2)OC1(C)C	1082545761	ZTXCJRPRHIHCPB-UHFFFAOYSA-N	271.125	2.280	30	30	CEEC	
C#Cc1cccc(NC(=O)[C@H]2Cc3ccccc3CN2)c1	19477468	DTQOYMGYDVJVSB-QGZVFWFLSA-N	276.339	2.321	30	30	CEEC	
N#C[C@H](CO)Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1	4336208	HRHPNESVWVAOOG-CYBMUJFWSA-N	289.335	2.260	30	30	CEEC	
S=C(N/N=C/c1ccco1)N[C@H]1C[C@H]2CC[C@H]1C2	102931918	NJMBYJHZQIWARO-TVYFLANUSA-N	263.366	2.266	30	30	CEEC	
O=C(N=C1NCCCN1)c1c(Cl)cccc1Cl	79581	KWKGWWYZPMGYND-UHFFFAOYSA-N	272.135	2.073	30	30	CEEC	
CCOC(=O)N1CCc2cc(OC)c(OC)cc2[C@H]1C#N	2387065	WXLXUCMLKPVBAN-GFCCVEGCSA-N	290.319	2.283	30	30	CEEC	
C=CCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1	399199475	SVRRJUXDIMQIIO-UHFFFAOYSA-N	255.314	2.274	30	30	CEEC	
C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1cccs1	143248	UBPWYQCQTYYSSB-RSYJBZMQSA-N	283.422	2.115	30	30	CEEC	
Oc1ccccc1/C=N/NC(=S)N[C@H]1C[C@H]2CC[C@H]1C2	102931981	MWDXVNLHHGFYED-QZKMCVAUSA-N	289.404	2.379	30	30	CEEC	
CNC(=O)[C@H](C#N)C(=O)c1cc(Cl)cc(Cl)c1	133195146	YTCCMCDZBMBVKL-SECBINFHSA-N	271.103	2.062	30	30	CEEC	
CC1=CC(=O)C(=CNNc2ccccc2Cl)C(=O)O1	2265279799	XYFQSLWEELOKGQ-UHFFFAOYSA-N	278.695	2.170	30	30	CEEC	
COC(=O)c1ccc2c(c1)c(C#N)nn2[C@H]1CCCCO1	585656135	LFSNDVQQTTXVDW-CQSZACIVSA-N	285.303	2.394	30	30	CEEC	
CO/C(N)=N/C(=S)Nc1cccc(C(F)(F)F)c1	4365945	KSDXIZKBXSZUAJ-UHFFFAOYSA-N	277.271	2.363	30	30	CEEC	
CC(C)N1NC=C2C1=NC(=O)[C@H](C#N)C21CCCCC1	136118048	DHMXWNZANCWHPZ-NSHDSACASA-N	272.352	2.128	30	30	CEEC	
N/C(Cc1cccs1)=N\OC(=O)c1ccccc1	4394933	CENYKLMWPPNUKJ-UHFFFAOYSA-N	260.318	2.420	30	30	CEEC	
C#CCOc1ccccc1I	36450219	SWKJNXTUOYWKBR-UHFFFAOYSA-N	258.058	2.303	30	30	CEEC	
CC(=O)Nc1ccc2c(c1)C(=O)/C(=C\N(C)C)CS2	59296185	DWPPAZRYULEWRQ-YFHOEESVSA-N	276.361	2.379	30	30	CEEC	
N#Cc1c(I)cnc(Cl)c1F	2265385312	HAEUHESADIPDNH-UHFFFAOYSA-N	282.443	2.350	30	30	CEEC	
CCOC(=O)c1nn(-c2ccc(C)cc2)cc1C#N	159270	JHLDQZBBVJMVSA-UHFFFAOYSA-N	255.277	2.229	30	30	CEEC	
CC(C)=NOC(=O)c1scc(S(C)(=O)=O)c1Cl	96330	WQRWCRAXISYTNA-UHFFFAOYSA-N	295.769	2.358	30	30	CEEC	
CN(C)C=CC(=O)c1cnc(-c2cccnc2)s1	2265271931	JXEBGCXQSYPOJX-UHFFFAOYSA-N	259.334	2.463	30	30	CEEC	
CSc1nc(/N=C/N(C)C)n(-c2ccccc2)n1	4389435	ILWNNQCAFHUKAX-UKTHLTGXSA-N	261.354	2.211	30	30	CEEC	
CN(C)C=Nc1ncc(C(=O)C(F)(F)F)s1	98023405	VTNJOKGSZCXXBT-UHFFFAOYSA-N	251.233	2.110	30	30	CEEC	
N#Cc1ccc(-c2ccc(S(=O)(=O)O)cc2)cc1	35569533	MTLNOSBZCGTCEQ-UHFFFAOYSA-N	259.286	2.472	30	30	CEEC	
CC1(C)OB(c2[nH]ncc2-c2ccccc2)OC1(C)C	307299854	VNYFZFCJDABMAJ-UHFFFAOYSA-N	270.141	2.376	30	30	CEEC	
CON=CC(C=NOC)=C(O)c1ccc(F)cc1	254715681	UGLFICBUSXJKBT-UHFFFAOYSA-N	252.245	2.359	30	30	CEEC	
CSc1cccc(N/C(S)=N\CCCO)c1	13659012	NKPHQZKKJRQODI-UHFFFAOYSA-N	256.396	2.489	30	30	CEEC	
COc1ccc(-c2c(C#N)c(O)nc(C(C)=O)c2C#N)cc1	150823	KHAWLBQMFUOIEZ-UHFFFAOYSA-N	293.282	2.409	30	30	CEEC	
CC(C)(C)OC(=O)NCC/N=C/c1ccc(O)cc1	3078893	KBVSISIMHDWSJR-XNTDXEJSSA-N	264.325	2.336	30	30	CEEC	
N=C(N)N=C1NC(=O)C(=Cc2cccc3ccccc23)S1	2265279114	DSPXCIGFWJXWIL-UHFFFAOYSA-N	296.355	2.293	30	30	CEEC	
C=CCSc1n[nH]c(=O)n1-c1cccc(Cl)c1	3119836	FAKBDAXKYLVNCL-UHFFFAOYSA-N	267.741	2.492	30	30	CEEC	
CC(C)(C)OC(=O)N1C[C@]2(C=O)C[C@]2(C(F)(F)F)C1	725378670	DPEQSEFQZZZOIH-QWRGUYRKSA-N	279.258	2.375	30	30	CEEC	
CN(C)C=CC(=O)c1ccc(-n2ccc(=O)cc2)cc1	2265269928	QHSRAEDOBBFUSX-UHFFFAOYSA-N	268.316	2.096	30	30	CEEC	
O=C1C(=Cc2ccc([N+](=O)[O-])cc2)N2CCC1CC2	2265271991	WYLOZSIGADKNRC-UHFFFAOYSA-N	258.277	2.230	30	30	CEEC	
C=C(F)C1(CC(=O)O)CN(C(=O)OC(C)(C)C)C1	725378771	VXASAPKBJTXORC-UHFFFAOYSA-N	259.277	2.181	30	30	CEEC	
COc1cccc2c(=O)[nH]c(-c3ccc(C#N)cc3)nc12	13782471	NRHBAZUXKYNQEX-UHFFFAOYSA-N	277.283	2.470	30	30	CEEC	
CCOC(=O)COc1nc(C)cc(C(F)(F)F)c1C#N	84295	OQFAUHLTEJMYOY-UHFFFAOYSA-N	288.225	2.222	30	30	CEEC	
COc1cc2c(cc1OC)C(=O)/C(=C/C1CCNCC1)C2	100045487	MDJVFLZZPSQKFM-NTUHNPAUSA-N	287.359	2.369	30	30	CEEC	
CC1(C)OB(c2ccc3nc(N)sc3c2)OC1(C)C	206057666	NXZCACNCWPZWPO-UHFFFAOYSA-N	276.170	2.178	30	30	CEEC	
C=CCOC(=O)[C@H]1CCC=C[C@H]1C(=O)OCC=C	59316886	DZFODZIXDZWVTA-NEPJUHHUSA-N	250.294	2.027	30	30	CEEC	
CC(C)(C)SCCNS(=O)(=O)c1ccc(C#N)cc1	3171142	HNNYBCWPPFWRDU-UHFFFAOYSA-N	298.433	2.368	30	30	CEEC	
COc1ccc(C[C@H](C#N)CO)cc1Br	63064225	YYPUGKFPCIDECZ-SECBINFHSA-N	270.126	2.132	30	30	CEEC	
C=C(C)C(=O)OC[C@H](C)OC[C@H](C)OC(=O)C(=C)C	39363474	JFZBUNLOTDDXNY-RYUDHWBXSA-N	270.325	2.019	30	30	CEEC	
COc1ccc([C@H](NC(=O)OC(C)(C)C)/C(N)=N\O)cc1	36379825	WIJXSHGHHMOHDU-NSHDSACASA-N	295.339	2.007	30	30	CEEC	in-vitro
CS(=O)(=O)OCc1ccc(Br)c(F)c1	115986747	UPAZZSQNGYEFFA-UHFFFAOYSA-N	283.118	2.064	30	30	CEEC	in-vitro
C#CCOC(=O)Nc1cnc(OC)c(C(F)(F)F)c1	4335896	RYAPUZIYJVPACU-UHFFFAOYSA-N	274.198	2.291	30	30	CEEC	
CC(C)(C)c1nc(N=C(N)N)sc1Br	19834563	MSFVDANODNVXIY-UHFFFAOYSA-N	277.191	2.108	30	30	CEEC	
C/C(=N\OS(C)(=O)=O)c1cc2cc([N+](=O)[O-])ccc2o1	4299934	NNBNLPTWZGYKHL-KPKJPENVSA-N	298.276	2.041	30	30	CEEC	
COC(=O)[C@H](CO)N=C(c1ccccc1)c1ccccc1	71259703	INDYBELMPCDQHK-HNNXBMFYSA-N	283.327	2.058	30	30	CEEC	
C=CC[C@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C1	93097850	FHUDMACIXCQLGL-ZDUSSCGKSA-N	255.314	2.274	30	30	CEEC	
CN1CCC/C1=N\C(=N/c1ccccc1)N1CCOCC1	103624915	OPPLDIXFHYTSSR-UNXSSPOQSA-N	286.379	2.130	30	30	CEEC	
S=C(NC[C@H]1CCCO1)N/N=C/c1ccc(Cl)cc1	72161	FJMUFQFQTLJKOH-GGNJANJASA-N	297.811	2.317	30	30	CEEC	
N/C(=N\OC(=O)c1ccccc1)c1ccc2c(c1)CCO2	4390686	LIGNKJYJIXZPGV-UHFFFAOYSA-N	282.299	2.099	30	30	CEEC	
N#C[C@H](CO)Cc1cc(Br)ccc1F	63064081	DNMHSYYYITXCBB-SSDOTTSWSA-N	258.090	2.263	30	30	CEEC	
Cc1nn(C(F)(F)F)c(C)c1B1OC(C)(C)C(C)(C)O1	2265381530	YIKDWPQMRZXBBZ-UHFFFAOYSA-N	290.094	2.275	30	30	CEEC	
C=C[C@H](O)C#CC#CC[C@H](O)[C@@H](O)CCCCCCC	100775663	RDIMTXDFGHNINN-ULQDDVLXSA-N	278.392	2.013	30	30	CEEC	endogenous,in-man
CCCCNC(=O)O/N=C(\N)Cc1cccs1	4394979	PJSLCOHGKLAOPT-UHFFFAOYSA-N	255.343	2.089	30	30	CEEC	
N/N=C(\S)Nc1ccc(OC(F)(F)F)cc1	13659129	WVQIWFUZAIWEEJ-UHFFFAOYSA-N	251.233	2.157	30	30	CEEC	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@@H](O)[C@@]43C)[C@@H]1CC[C@H]2O	2265351841	UYLFHDWRRUPJTQ-IUYMENBFSA-N	290.403	2.460	30	30	CEEC	
COC(=O)[C@H]1C[C@@](C#N)(c2ccccc2F)CCC1=O	91352004	IMIFXNDULPJOGF-BONVTDFDSA-N	275.279	2.129	30	30	CEEC	
C=CCOC(=O)[C@H]1C=CCC[C@H]1C(=O)OCC=C	59316882	DZFODZIXDZWVTA-NWDGAFQWSA-N	250.294	2.027	30	30	CEEC	
CCOC(=O)C/C(=N/Nc1ccccc1[N+](=O)[O-])OCC	100210556	ZJPGOJSVXGTHCS-QINSGFPZSA-N	295.295	2.310	30	30	CEEC	
C[C@]12CC[C@H]3[C@H]4CCC(=O)C=C4[C@@H]4O[C@@H]4[C@H]3[C@@H]1CC[C@H]2O	2265351320	DBWWAGJEOBCAGZ-MWWAKARUSA-N	288.387	2.476	30	30	CEEC	
COc1ccccc1/C=N/NC(=S)NCc1ccco1	13658785	PHNVLFJFSIQFEZ-CXUHLZMHSA-N	289.360	2.286	30	30	CEEC	
C=CCOc1ccccc1OC[C@@H](O)CN(N=O)C(C)C	5760261	YNIJTDHMIVPPSK-ZDUSSCGKSA-N	294.351	2.383	30	30	CEEC	
N/C(=N\O)c1nccnc1Oc1cccc(C(F)(F)F)c1	4362517	MEGHHNUKHFHUCR-UHFFFAOYSA-N	298.224	2.382	30	30	CEEC	
CCOC(=O)c1cc(C)nc(N2CCCCC2)c1C#N	19835122	BZKPEGZGMQVKJR-UHFFFAOYSA-N	273.336	2.429	30	30	CEEC	
COC[C@H](C#N)Cc1cc(OC)c(OC)c(OC)c1	38612111	GKCVBTJCNBAQFH-NSHDSACASA-N	265.309	2.041	30	30	CEEC	
CN(C)C=NC(=S)N=CNOCc1ccc(Cl)cc1	2265279505	ZCZINBRGLRSRSF-UHFFFAOYSA-N	298.799	2.264	30	30	CEEC	
COC(=O)C(=NO)c1ncc(C(F)(F)F)cc1Cl	254494117	XUPNLVIURBIAIE-UHFFFAOYSA-N	282.605	2.105	30	30	CEEC	
C=CCSc1n[nH]c(=O)n1-c1ccc(Cl)cc1	95704524	QQXJNDORUPUOMN-UHFFFAOYSA-N	267.741	2.492	30	30	CEEC	
Cc1ccc(S(=O)(=O)O[C@H]2CCSC2)cc1	34162301	AEFDFEJGVXDJEB-JTQLQIEISA-N	258.364	2.206	30	30	CEEC	
Cc1ccc(S(=O)(=O)O[C@@H]2C[C@H]3CC[C@H]2CN3C)cc1	136711945	JAXDPGWQAFLXRD-GZBFAFLISA-N	295.404	2.183	30	30	CEEC	
Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c(C)n[nH]c12	261508644	VMRHTWDXMWGQIE-UHFFFAOYSA-N	272.157	2.479	30	30	CEEC	
CSc1nc(-c2cnccn2)nc(C2CC2)c1C#N	149148	ZTEWIJMPSQOLSN-UHFFFAOYSA-N	269.333	2.405	30	30	CEEC	
N#Cc1c[nH]c2cc(I)ccc2c1=O	95803714	PIUNYAISORRMIV-UHFFFAOYSA-N	296.067	2.004	30	30	CEEC	
COc1cccc(C=NNS(=O)(=O)c2ccccc2)c1	17086140	UDZUZWIERJZKSQ-UHFFFAOYSA-N	290.344	2.008	30	30	CEEC	
CN(C)C=C(C(=O)c1ccc(Cl)cc1)n1cncn1	2265269895	CQOIGJVXFZREOV-UHFFFAOYSA-N	276.727	2.174	30	30	CEEC	
Cn1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cn1	218507997	NFQHYUUFABBBAI-UHFFFAOYSA-N	284.168	2.386	30	30	CEEC	
O=C(ON=Cc1cccc([N+](=O)[O-])c1)c1ccco1	254478720	AXVVHPRFQZHIQJ-UHFFFAOYSA-N	260.205	2.379	30	30	CEEC	
Cc1ccc(S(=O)(=O)NN=Cc2ccc(F)cc2)cc1	254751880	OMBDHPYMTXWALU-UHFFFAOYSA-N	292.335	2.447	30	30	CEEC	
C=CCc1c(C)nc(OCC(=O)OCC)c(C#N)c1C	84416	WCULCKQUQWOVHS-UHFFFAOYSA-N	274.320	2.241	30	30	CEEC	
CC(=NOC(=O)c1ccc(F)cc1)c1cnccn1	254734390	QRTNFMLGOHCFQO-UHFFFAOYSA-N	259.240	2.197	30	30	CEEC	
Cc1cccc(NN=C(C#N)S(=O)(=O)C(C)(C)C)c1	254646605	VEXIQTDAEQFUFS-UHFFFAOYSA-N	279.365	2.457	30	30	CEEC	
N#Cc1cnc2c(I)c[nH]c2c1	44712926	WXZYWQXQGKFWCN-UHFFFAOYSA-N	269.045	2.039	30	30	CEEC	
N#Cc1cccc2c(I)n[nH]c12	89196137	RMCHVVOHJYYBDF-UHFFFAOYSA-N	269.045	2.039	30	30	CEEC	
COC(=O)Cc1cc(C#N)ccc1Br	238384260	NYPJWAPRCOANQC-UHFFFAOYSA-N	254.083	2.036	30	30	CEEC	
C[C@@H](C#N)CCn1nc(O)nc1-c1ccc(F)cc1F	2265362038	FEEQBXRQTXLCNM-MRVPVSSYSA-N	278.262	2.479	30	30	CEEC	
C=C[C@H](C)Oc1c(OC)cc(CCN)cc1OC	52143977	VMUSJSNRIRZXDE-JTQLQIEISA-N	251.326	2.158	30	30	CEEC	
Cc1ccc(C[C@H](C#N)CO)cc1Br	299805338	JOGNGGHLBHXUIC-SNVBAGLBSA-N	254.127	2.432	30	30	CEEC	
CN(C)C=Nc1ncc2c(n1)-c1ccccc1OC2	254301777	GIFOCFSOIPHXEV-UHFFFAOYSA-N	254.293	2.257	30	30	CEEC	
C[C@H]1C/C(=N\O)c2cc(Cl)ccc2S1(=O)=O	4709676	QCNXFNFPPFZTPX-QXCKOMFHSA-N	259.714	2.084	30	30	CEEC	
CN(C)C=Nc1nc2nccc(-c3cccs3)n2n1	254480457	QUVBYDIHFHODIR-UHFFFAOYSA-N	272.337	2.074	30	30	CEEC	
N#Cc1ccc(N2CCN(C(=O)c3ccco3)CC2)cc1	128468	HLAUDIRHMPGNLW-UHFFFAOYSA-N	281.315	2.114	30	30	CEEC	
CON=CN(OC)C(=O)Nc1ccc(Cl)cc1	254617414	PLDABOMLAZCUCL-UHFFFAOYSA-N	257.677	2.325	30	30	CEEC	
Cc1noc(C)c1C(=O)O/N=C(\N)c1ccc(Cl)cc1	4390469	LBQHZYMTTSGRCV-UHFFFAOYSA-N	293.710	2.422	30	30	CEEC	
Cn1ncc2c(N/N=C/c3ccc(Cl)cc3)ncnc21	4324153	OLLSFWHMHVAGBG-UBKPWBPPSA-N	286.726	2.463	30	30	CEEC	
CC1(C)OB(c2cccc(N3CC=CC3)c2)OC1(C)C	196236372	KCDPVRJSPRGIDE-UHFFFAOYSA-N	271.169	2.362	30	30	CEEC	
C#CCOc1ccc(N)cc1C(=O)NCCCCC	3627145	UQFPCYPXSIRWKC-UHFFFAOYSA-N	260.337	2.201	30	30	CEEC	
O[C@H](C#Cc1ccccc1)CNCc1ccccc1	696121408	ZMTXNRXHDHWESQ-QGZVFWFLSA-N	251.329	2.189	30	30	CEEC	
CC(C)(C)OC(=O)N1CCC2(CCOCC2)C[C@H]1C=O	2265385139	GNLVJUZBNSCLMJ-LBPRGKRZSA-N	283.368	2.382	30	30	CEEC	
CCCCCCCC(=O)OCC(CC)(CO)CO	111878646	VTXXMYYOSSNAFD-UHFFFAOYSA-N	260.374	2.271	30	30	CEEC	
COP(=O)(COS(=O)(=O)c1ccc(C)cc1)OC	35323419	WGQMNJYLZXTHIN-UHFFFAOYSA-N	294.265	2.144	30	30	CEEC	
Cc1cccc(NN=C(C=NN)C(=O)c2ccco2)c1	254556091	AKDFNRBKIOVVTO-UHFFFAOYSA-N	270.292	2.183	30	30	CEEC	
CC/C=C/C=C/[C@@]1(C)OC(OC)=C(C(=O)C[C@H](C)O)C1=O	238757329	MIJOUROEQMOJOM-AEBWPRTPSA-N	294.347	2.065	30	30	CEEC	
N#C[C@@H](C(=O)[C@H]1Cc2ccccc2O1)c1cccnc1	2265384467	FFYKDBJCXKRLCL-UKRRQHHQSA-N	264.284	2.262	30	30	CEEC	
N#C[C@H](C(=O)[C@H]1Cc2ccccc2O1)c1cccnc1	2265384465	FFYKDBJCXKRLCL-DZGCQCFKSA-N	264.284	2.262	30	30	CEEC	
CC1(C)Oc2ccc(C#N)cc2[C@@H](OC2=CC(=O)CC2)[C@@H]1O	3874626	WJBHHTPFTVKZCV-CVEARBPZSA-N	299.326	2.395	30	30	CEEC	in-vitro
COC(=O)N1CC[C@](C#N)(Nc2ccccc2)[C@H](C)C1	33607652	AOEIBPYCEZZLSX-IUODEOHRSA-N	273.336	2.469	30	30	CEEC	
CC(C)(C)[S@](=O)/N=C\c1ccc([N+](=O)[O-])cc1	207988928	XNQNNFJWRGXIFE-UEOUDEGLSA-N	254.311	2.476	30	30	CEEC	
COC(=O)c1cc(=O)n2c(sc3ccccc32)c1C#N	108785	SRXVPGTUSFNTOF-UHFFFAOYSA-N	284.296	2.172	30	30	CEEC	
COC[C@@H](C#N)Cc1cc(OC)c(OC)c(OC)c1	38612112	GKCVBTJCNBAQFH-LLVKDONJSA-N	265.309	2.041	30	30	CEEC	
C=C1CC(=O)N(c2ccc(OC(F)(F)F)cc2)C1=O	104238	CMKJSIHAQNOWRU-UHFFFAOYSA-N	271.194	2.405	30	30	CEEC	
Cc1ccc(NC(=S)[C@H](C#N)C(N)=O)cc1Cl	76555	PQUUPINYCZPQPR-MRVPVSSYSA-N	267.741	2.013	30	30	CEEC	
O[C@@H](C#Cc1ccccc1)CNCc1ccccc1	696121406	ZMTXNRXHDHWESQ-KRWDZBQOSA-N	251.329	2.189	30	30	CEEC	
CN(C)/C=C/c1c(Br)cncc1C#N	238304860	OTSANZWZLOBYMD-ONEGZZNKSA-N	252.115	2.248	30	30	CEEC	
ON=Cc1cnc(N2CCN(c3ccccc3)CC2)s1	254809252	ZNPRVYBMAZDKEJ-UHFFFAOYSA-N	288.376	2.278	30	30	CEEC	
C=CCNC(=O)c1cc(NC(C)=O)ccc1OCC=C	2033901	DTTDWEHZOXBELV-UHFFFAOYSA-N	274.320	2.126	30	30	CEEC	
Cc1cc(C)n(-c2ccc(NN=C(C#N)C#N)cc2)n1	110213	PYUGYNUGSVVUQX-UHFFFAOYSA-N	264.292	2.304	30	30	CEEC	
N#C[C@@H](CO)Cc1ccc(N2CCCCC2)c([N+](=O)[O-])c1	4336209	HRHPNESVWVAOOG-ZDUSSCGKSA-N	289.335	2.260	30	30	CEEC	
CC(=O)O/N=C(\C)c1csc(-c2ccno2)n1	4710116	FSSJHQDPFXOKPI-AWNIVKPZSA-N	251.267	2.085	30	30	CEEC	
CC(=O)/C(=N\O)C(=O)Nc1cc(Cl)cc(Cl)c1	198618568	ONBJDKJOALDPCN-NTEUORMPSA-N	275.091	2.351	30	30	CEEC	
N#Cc1ccc(C2(O)CCC3(CC2)OCCO3)cc1	21989442	YADTXWFCSNVQPN-UHFFFAOYSA-N	259.305	2.063	30	30	CEEC	
C=CC[C@H]1C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C1	85223507	CYODNDBPPDGALB-UWVGGRQHSA-N	255.314	2.273	30	30	CEEC	
CC(=O)N1CCC[C@H](C(=NO)c2ccc(F)cc2F)C1	254821053	AWSUAHNYEZBUEP-JTQLQIEISA-N	282.290	2.402	30	30	CEEC	
N#C[C@@H]1CC(=O)N(c2ccc(Br)cc2)C1	11894302	AYXHRDQXBUAHSA-QMMMGPOBSA-N	265.110	2.326	30	30	CEEC	
N/C(=N\OC(=O)Nc1cccc(Cl)c1)c1ccno1	8536193	WXRULVRFRCOVPH-UHFFFAOYSA-N	280.671	2.197	30	30	CEEC	
COc1c(F)ccc(B2OC(C)(C)C(C)(C)O2)c1F	306708344	KXBDRYVTFYQKGH-UHFFFAOYSA-N	270.084	2.273	30	30	CEEC	
Cc1cn[nH]c1NC=C1C(=O)c2ccccc2C1=O	100227413	KPQBACSSJXZVKR-UHFFFAOYSA-N	253.261	2.093	30	30	CEEC	
CC1=C(OS(=O)(=O)c2ccc(F)cc2F)C(=O)CC1	3171098	VOGZORRKJFQQII-UHFFFAOYSA-N	288.271	2.307	30	30	CEEC	
Cc1nn(-c2ccccc2)c(N=CN(C)C)c1C=O	254346833	BMBQSBRWMLAZAC-UHFFFAOYSA-N	256.309	2.215	30	30	CEEC	
CC(=O)c1nnn(-c2ccc(Cl)cc2C#N)c1C	141993	MCZGDIWLIFBTFQ-UHFFFAOYSA-N	260.684	2.303	30	30	CEEC	
Cc1cc(Sc2nc(C)cc(C)c2C#N)nc(N)n1	73338	KNLCQNFVSYREJE-UHFFFAOYSA-N	271.349	2.402	30	30	CEEC	
S=C(NC[C@@H]1CCCO1)N/N=C/c1ccc(Cl)cc1	72167	FJMUFQFQTLJKOH-WIJRQFRKSA-N	297.811	2.317	30	30	CEEC	
O=C1CCCCC1=NNc1ccc2c(c1)OCCO2	254822289	AWVCSRYFQHVQFD-UHFFFAOYSA-N	260.293	2.369	30	30	CEEC	
O=C(N[C@H]1CC(=NO)c2sccc21)C(F)(F)F	254379528	CVVHQSWBHHBOPT-YFKPBYRVSA-N	264.228	2.050	30	30	CEEC	
COCCN1C=CC(=O)[C@H](Cc2ccc(Cl)cc2)C1=O	957605629	PISUPDIZCJZDAV-ZDUSSCGKSA-N	293.750	2.070	30	30	CEEC	
N#C[C@]1(c2ccc(Br)cc2)C[C@@H]1CO	132780437	SKNLJJRHCHKRCZ-KOLCDFICSA-N	252.111	2.223	30	30	CEEC	
COC(=O)c1cccc(-c2ncc(/N=C/N(C)C)cn2)c1	115798329	KOWWERGAHLHYAP-VCHYOVAHSA-N	284.319	2.152	30	30	CEEC	
C=C[C@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1CCO	140420300	KVBWRJFQGKYGSP-RYUDHWBXSA-N	255.358	2.428	30	30	CEEC	
CC(=O)O[C@@H](C#N)CC[P@@](C)(=O)OCC(C)C	38634226	ZVLFTEXTYRDTHR-DIFFPNOSSA-N	261.258	2.412	30	30	CEEC	
C#CCOC(NC(=O)OCC)(C(F)(F)F)C(F)(F)F	3157190	YVQDVOCPBWGRKY-UHFFFAOYSA-N	293.163	2.203	30	30	CEEC	
CCOC(=O)c1nc(-c2ccc(C#N)cc2)[nH]c1C	2265364197	YPOFVIJQMFPZFM-UHFFFAOYSA-N	255.277	2.434	30	30	CEEC	
Cc1cc(C)n(CC/C(N)=N/OC(=O)c2ccccc2)n1	8536227	WKYDZIYSQNAFIP-UHFFFAOYSA-N	286.335	2.019	30	30	CEEC	
C=CCOCC(C)(COCC=C)C(=O)OCC=C	2576342	HXGWGNLDKSQWGH-UHFFFAOYSA-N	254.326	2.127	30	30	CEEC	
Cc1c(C#N)cnc2[nH]cc(I)c12	44712634	HPXGHWPXUJVFIG-UHFFFAOYSA-N	283.072	2.348	30	30	CEEC	in-vitro
CCOC(=O)COc1c(C=NO)cc(Cl)cc1OC	254520770	OJYOXWFALNHYGF-UHFFFAOYSA-N	287.699	2.099	30	30	CEEC	
CCCCCCC1=CC[C@H](C(C(=O)OC)C(=O)OC)C1=O	5820260	QJSAZIYBBQRVEA-GFCCVEGCSA-N	296.363	2.434	30	30	CEEC	
C=C(C)C(=O)NCCC[N+](C)(C)Cc1ccccc1	2525442	YBWHZRJWKIKBOL-UHFFFAOYSA-O	261.389	2.345	30	30	CEEC	
N#Cc1ccc(-n2cc(Br)c(N)n2)c(F)c1	40517087	UBOPBOOKXZLEAU-UHFFFAOYSA-N	281.088	2.228	30	30	CEEC	
N#CCSc1nnc(-c2ccc3nc[nH]c3c2)o1	6813654	DHEIPMFNJBHDMP-UHFFFAOYSA-N	257.278	2.229	30	30	CEEC	
CCOC(=O)c1cc(-c2ccccc2)[nH]c(=O)c1C#N	8648838	KJWCKDUAUSMBFC-UHFFFAOYSA-N	268.272	2.090	30	30	CEEC	
Cc1cc(O)c(C=NNc2cccc([N+](=O)[O-])c2)c(=O)o1	254558954	RNVYLXAZZKSHOK-UHFFFAOYSA-N	289.247	2.008	30	30	CEEC	
CN(C)C=Nc1c(C#N)nnn1-c1ccc(Cl)cc1	725325533	XOAYTJVCKHUSNV-UHFFFAOYSA-N	274.715	2.014	30	30	CEEC	
O=C1c2ccccc2C(=O)c2cc(CC=NO)ccc21	254615522	MBDVNMDOGAEWAC-UHFFFAOYSA-N	265.268	2.465	30	30	CEEC	
CN(C)C(=O)O/N=C(\N)COc1ccc(C(C)(C)C)cc1	15924156	HRVRYNJJISKOTJ-UHFFFAOYSA-N	293.367	2.333	30	30	CEEC	
C=C[C@H](O)C#CC#CC[C@@H](O)[C@H](O)CCCCCCC	96085903	RDIMTXDFGHNINN-GVDBMIGSSA-N	278.392	2.013	30	30	CEEC	endogenous,in-man
COC(=O)[C@@]1(OC)CC=C(B2OC(C)(C)C(C)(C)O2)CC1	1774020998	UQLCSVZQYNFVBN-OAHLLOKOSA-N	296.172	2.286	30	30	CEEC	
N#Cc1cnc2cc3c(cc2c1O)OC(F)(F)O3	19440084	ALEPFOVTAKWKOB-UHFFFAOYSA-N	250.160	2.134	30	30	CEEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2O)cc1	100210383	GMXQEGGWGFSJGM-VIRABCJISA-N	296.388	2.107	30	30	CEEC	
C#CCN1C(=O)C(=NNc2ccccc2)c2ccccc21	254385025	ZLHXNRJEXRJRBC-UHFFFAOYSA-N	275.311	2.483	30	30	CEEC	
CN(C)C=NC(=O)c1cc(C(=O)c2ccccc2F)c[nH]1	254834779	KEFWYNPXFNLIHC-UHFFFAOYSA-N	287.294	2.115	30	30	CEEC	
COC(=O)/C=C(C)\C=C\[C@@]1(O)C(C)=CC(=O)CC1(C)C	28631156	HHDYPZVHXGPCRG-PBVOKPDPSA-N	278.348	2.338	30	30	CEEC	in-vitro
COc1ccc(N2CCN(C(=NC#N)SC)CC2)cc1	254495764	PHCRMQWRCQBCFU-UHFFFAOYSA-N	290.392	2.017	30	30	CEEC	
COCOc1ccc(C#N)cc1I	216712108	SCWQQCHMCBMDLN-UHFFFAOYSA-N	289.072	2.146	30	30	CEEC	
COc1cc(Cl)c(N=C2NCCN2)c(Cl)c1	26166855	UNLQUNJKRARBMB-UHFFFAOYSA-N	260.124	2.182	30	30	CEEC	
C(=N/Nc1c2c(nc3ncnn13)CCC2)\c1cccs1	4334687	QVVCKEQVVBLQQE-VIZOYTHASA-N	284.348	2.121	30	30	CEEC	
C[C@@H]1NCc2cc(B3OC(C)(C)C(C)(C)O3)ccc21	196418258	QDTAWQSYHADTLC-JTQLQIEISA-N	259.158	2.150	30	30	CEEC	
C#Cc1ccc(C[C@@H](NC(=O)OC(C)(C)C)C(=O)O)cc1	209971498	HIBKCGJNRUGNKU-CYBMUJFWSA-N	289.331	2.188	30	30	CEEC	
C=CCOc1nc(NCCCC)nc(OCC=C)n1	5821352	PUGZOQMKGQYAGP-UHFFFAOYSA-N	264.329	2.213	30	30	CEEC	
C=C[C@H](O)C#CC#CC[C@@H](O)[C@@H](O)CCCCCCC	100775666	RDIMTXDFGHNINN-YESZJQIVSA-N	278.392	2.013	30	30	CEEC	endogenous,in-man
CO/C(N)=N/C(=S)Nc1ccc(C(C)C)cc1	4365953	XDRSKQPCZYZECE-UHFFFAOYSA-N	251.355	2.468	30	30	CEEC	
Oc1ccccc1C=NNc1nc2ccccc2nc1O	254372475	ZPFQCOGKIUKNKJ-UHFFFAOYSA-N	280.287	2.487	30	30	CEEC	
CO[C@@H]1[C@H](O)CC[C@]2(CO2)[C@@H]1[C@@]1(C)O[C@@H]1CC=C(C)C	5430796	CEVCTNCUIVEQOY-ODICJLLRSA-N	282.380	2.055	30	30	CEEC	
FC1(F)[C@@H]2CNC[C@@H]2C(F)(F)C(F)(F)C1(F)F	669371730	VOIAYICARKFWSA-ZXZARUISSA-N	269.135	2.377	30	30	CEEC	
CS/C(=N\C#N)SCSC(=S)N(C)C	15441928	KFUANAOHFITRCH-RMKNXTFCSA-N	265.454	2.457	30	30	CEEC	
CN(C)C=CC(=O)c1cnc(-c2ccccn2)s1	2265276551	YFTUTFOMSJUNFY-UHFFFAOYSA-N	259.334	2.463	30	30	CEEC	
O=[N+]([O-])c1cccc(C=NOc2ncccc2[N+](=O)[O-])c1	254507053	USYKHHLZRXDIQE-UHFFFAOYSA-N	288.219	2.311	30	30	CEEC	
N#Cc1ccc(N2CCOCC2)c(C(F)(F)F)c1	113390964	BHTGBXRJZTUDPR-UHFFFAOYSA-N	256.227	2.414	30	30	CEEC	
CCCCCCCCCCOC[C@H](O)CS(=O)(=O)O	100312361	PFTRWKDHFVUGOR-ZDUSSCGKSA-N	296.429	2.392	30	30	CEEC	
Cc1ccc([N+](=O)[O-])c[n+]1/N=C/c1ccc(N(C)C)cc1	95891164	ZAGXHNPQWIMJOX-MHWRWJLKSA-N	285.327	2.139	30	30	CEEC	
CN(C)c1ccc(/C=N/NC(=S)NC(C)(C)C)cc1	72416	ZXDYYGXASNDJET-XNTDXEJSSA-N	278.425	2.349	30	30	CEEC	
CCc1ccnc(NS(=O)(=O)c2ccc(C#N)cc2)c1	151889	MBGWSAXFDGBXTC-UHFFFAOYSA-N	287.344	2.316	30	30	CEEC	
CC1(C)OB(c2csc(NC3CC3)n2)OC1(C)C	198085493	KOOMDIWQDXRYTE-UHFFFAOYSA-N	266.175	2.017	30	30	CEEC	
COC(=O)N1CC[C@@](C#N)(Nc2ccccc2)[C@@H](C)C1	33607650	AOEIBPYCEZZLSX-WFASDCNBSA-N	273.336	2.469	30	30	CEEC	
C[C@H]1CC[C@H]2[C@@H](C)C(=O)N(O)[C@H]3O[C@]4(C)CC[C@H]1[C@@]23OO4	102206956	CIMKGYLLDNUUNG-IEEQXEBPSA-N	297.351	2.070	30	30	CEEC	
C#CCOc1ccc(I)cc1	41634758	FZEUQYUAYBKAGK-UHFFFAOYSA-N	258.058	2.303	30	30	CEEC	
CON=CCC(=O)Nc1ccc(Br)cc1	254706302	PKAXDXDKIOFSMM-UHFFFAOYSA-N	271.114	2.410	30	30	CEEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2[C@H]3CC[C@@H](C3)[C@H]2O)cc1	248005839	GMXQEGGWGFSJGM-DDHJSBNISA-N	296.388	2.107	30	30	CEEC	
C=C(C)C(=O)OCCOP(=O)(OCC)OCC	1845676	ULFGMWXPMBPUSJ-UHFFFAOYSA-N	266.230	2.303	30	30	CEEC	
C#CCSc1n[nH]c(=O)n1-c1cccc(C(F)(F)F)c1	15924158	FMEMQXHYERKXEB-UHFFFAOYSA-N	299.277	2.305	30	30	CEEC	
COCCN1C=CC(=O)[C@@H](Cc2ccc(Cl)cc2)C1=O	957605628	PISUPDIZCJZDAV-CYBMUJFWSA-N	293.750	2.070	30	30	CEEC	
CCCCCCCC(=O)NCCSC(=O)CC(=O)O	139121905	OYARRUNCADYJQA-UHFFFAOYSA-N	289.397	2.198	30	30	CEEC	
Nc1ccc([N+](=O)[O-])cc1C(=NO)c1ccccc1	254766673	ONHUMNWRIVWZHH-UHFFFAOYSA-N	257.249	2.404	30	30	CEEC	
N#Cc1ccc(S(=O)(=O)Nc2cccnc2)c(Cl)c1	107223	SVVPJYBFAITBSN-UHFFFAOYSA-N	293.735	2.407	30	30	CEEC	
COC(=O)/C(=N\C(=O)OC(C)(C)C)C(F)(F)F	100094315	YTUQDXZZTNBXKG-WLRTZDKTSA-N	255.192	2.098	30	30	CEEC	
N#Cc1nccc2[nH]cc(I)c12	14986194	VBAJEABHJIMNHN-UHFFFAOYSA-N	269.045	2.039	30	30	CEEC	
COc1c(C#N)cc(Br)cc1[N+](=O)[O-]	71623932	PXSKRHUXARJJKC-UHFFFAOYSA-N	257.043	2.238	30	30	CEEC	
Cc1onc(C=NO)c1C(=O)Nc1ccc(F)cc1	254412305	RFYAXGJBQNQUDB-UHFFFAOYSA-N	263.228	2.183	30	30	CEEC	
NC(=S)N/N=C1\CCSc2ccc(Cl)cc21	13659178	ZSKIHXKZEHXVBC-MDWZMJQESA-N	271.798	2.373	30	30	CEEC	
N#CCCSc1ccccc1NC(=O)/C=C/C(=O)O	3126499	GBNSJDVVSRUNNI-VOTSOKGWSA-N	276.317	2.272	30	30	CEEC	
C[C@]12CC[C@@H]3[C@H](CCC4=CC(=O)[C@@H](O)[C@@]43C)[C@@H]1CC[C@@H]2O	2265351840	UYLFHDWRRUPJTQ-GMKBBOLHSA-N	290.403	2.460	30	30	CEEC	
COc1ccc(NN=C(C=O)C(=O)c2ccco2)cc1	254479524	QLIRUHJBAUVDBZ-UHFFFAOYSA-N	272.260	2.138	30	30	CEEC	
C=C(C)Cc1c(C)nn(S(=O)(=O)c2ccccc2)c1O	89866	XCXCKHUBDLRABY-UHFFFAOYSA-N	292.360	2.253	30	30	CEEC	
C#CCSc1nnnn1-c1cccc(Cl)c1	2151386	CVRHZDVULXGZKK-UHFFFAOYSA-N	250.714	2.041	30	30	CEEC	
CCOC(=O)c1ccc2nc(N/C=N/O)sc2c1	2146188	MZPPFINMZVZPNJ-UHFFFAOYSA-N	265.294	2.302	30	30	CEEC	
COC(=O)[C@@H]1C[C@](C#N)(c2ccccc2F)CCC1=O	91352005	IMIFXNDULPJOGF-MEBBXXQBSA-N	275.279	2.129	30	30	CEEC	
COc1ccccc1C=NNS(=O)(=O)c1ccccc1	13111317	NWEDWKGLPDLJII-UHFFFAOYSA-N	290.344	2.008	30	30	CEEC	
C=CCNC(=O)OC[C@](C)(COC(N)=O)[C@@H](C)CC	5925355	YLYGPLGSAOZVSS-GWCFXTLKSA-N	272.345	2.046	30	30	CEEC	
N#C[C@@H](C(=O)[C@@H]1Cc2ccccc2O1)c1cccnc1	2265384466	FFYKDBJCXKRLCL-HIFRSBDPSA-N	264.284	2.262	30	30	CEEC	
Cc1nn(C(C)C)c(C)c1B1OC(C)(C)C(C)(C)O1	575595979	DJZUBJSMAJTEDF-UHFFFAOYSA-N	264.178	2.380	30	30	CEEC	
CCCCOC(=O)N/C=C1\C(=O)Oc2ccccc2C1=O	4389098	JHJWMSDYSLBMJT-LUAWRHEFSA-N	289.287	2.199	30	30	CEEC	
Cc1ccc(C[C@@H](C#N)CO)cc1Br	299805337	JOGNGGHLBHXUIC-JTQLQIEISA-N	254.127	2.432	30	30	CEEC	
CN(C)CC#Cc1ccc(C2=CCNCC2)cc1F	2265364128	DHVYLCOPMMLYRK-UHFFFAOYSA-N	258.340	2.116	30	30	CEEC	
N#Cc1ccc(S(=O)(=O)Nc2ccccc2C#N)cc1	7056950	NKMBIJRRYNRQDU-UHFFFAOYSA-N	283.312	2.231	30	30	CEEC	
C=CCNC(=O)OC[C@@](C)(COC(N)=O)[C@H](C)CC	5922700	YLYGPLGSAOZVSS-ZWNOBZJWSA-N	272.345	2.046	30	30	CEEC	
N/C(=N/OC(=O)c1ccno1)c1ccc(C(F)(F)F)cc1	4710040	WHQQUUVIHQOHHD-UHFFFAOYSA-N	299.208	2.171	30	30	CEEC	
CC/C=C/C=C/[C@@]1(C)OC(OC)=C(C(=O)C[C@@H](C)O)C1=O	213685342	MIJOUROEQMOJOM-YCXXMOIZSA-N	294.347	2.065	30	30	CEEC	
Cc1ccc(C=NNS(=O)(=O)c2ccccc2)cc1	17189496	QLNFPAAQLQIDCN-UHFFFAOYSA-N	274.345	2.307	30	30	CEEC	
Cc1cc(O)c(C=NNc2ccc(F)cc2)c(=O)o1	254482608	TWTKKPWBRLUSME-UHFFFAOYSA-N	262.240	2.239	30	30	CEEC	
COc1ccc(NN=C2C(=O)N(C)c3ccccc32)cc1	254592156	JHHZNAUGYBXEBO-UHFFFAOYSA-N	281.315	2.488	30	30	CEEC	
N#Cc1c(N2C(=O)CCC2=O)sc2c1CCCC2	82040	ULNKBEUUDKIRFG-UHFFFAOYSA-N	260.318	2.152	30	30	CEEC	
C=CCOc1ccc2c(c1)c(=O)cc(C(=O)O)n2CC	2144718	WFBUDHFYCAROCH-UHFFFAOYSA-N	273.288	2.284	30	30	CEEC	
CO[C@H]1[C@H]([C@@]2(C)O[C@H]2CC=C(C)C)[C@]2(CC[C@H]1O)CO2	44184672	CEVCTNCUIVEQOY-UKRFAEJPSA-N	282.380	2.055	30	30	CEEC	
C[C@@H](C(=O)C=CN(C)C)n1cc(C(F)(F)F)ccc1=O	2265272046	LARVYCQAUIFSAJ-VIFPVBQESA-N	288.269	2.073	30	30	CEEC	
C[C@H](Cc1ccc2ccccc2n1)OS(C)(=O)=O	72266676	GLFDVCRILWGJBG-SNVBAGLBSA-N	265.334	2.142	30	30	CEEC	in-vitro
C/C=C/C=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	254836028	GFUVNGJSSAEZHW-KXKHGOOISA-N	250.214	2.477	30	30	CEEC	
N#Cc1ccsc1N1C(=O)c2ccccc2C1=O	117227	ULPGWHCBUCOBCY-UHFFFAOYSA-N	254.270	2.420	30	30	CEEC	
C/C(=N\NC1=NCCCN1)c1ccc(Br)cc1	12339049	GJKKMUAHYXMVTJ-CXUHLZMHSA-N	295.184	2.112	30	30	CEEC	
CCOC(=O)/C(Cl)=N\Nc1ccc([N+](=O)[O-])cc1	95696961	RPOPSNIZZCCXGW-UKTHLTGXSA-N	271.660	2.122	30	30	CEEC	
CN(C)/C=N\c1ccc2nnc(-c3ccccc3)n2n1	4698673	FNIBNQPAAQVWRU-GDNBJRDFSA-N	266.308	2.013	30	30	CEEC	
COc1cc(OC)c2c(c1)C(=O)C(Cl)=CC2=O	21996514	XZABPZPNSZDBLH-UHFFFAOYSA-N	252.653	2.206	30	30	CEEC	
Cc1ccc(S(=O)(=O)OC[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2O)cc1	100210384	GMXQEGGWGFSJGM-JURCDPSOSA-N	296.388	2.107	30	30	CEEC	
CC/C=C/C=C/[C@]1(C)OC(OC)=C(C(=O)C[C@@H](C)O)C1=O	85550704	MIJOUROEQMOJOM-MTPUVQEPSA-N	294.347	2.065	30	30	CEEC	
CC1(C)OB(c2cc3cc([N+](=O)[O-])ccc3[nH]2)OC1(C)C	309964914	DAOBBWDPLBBGFM-UHFFFAOYSA-N	288.112	2.375	30	30	CEEC	
N#Cc1nccc(Br)c1Br	96135039	XQGYZZXUAKAXRB-UHFFFAOYSA-N	261.904	2.478	30	30	CEEC	
CNC(=S)N(C)/N=C/c1cc(Cl)cc(Cl)c1O	166499	LFAREXOXTKYKNE-LHHJGKSTSA-N	292.191	2.469	30	30	CEEC	
CCSc1ccc(/C(N)=N/OC(=O)C(C)(C)C)cn1	4390294	XHKHJJOFSYNUMA-UHFFFAOYSA-N	281.381	2.403	30	30	CEEC	
C=CCc1ccc2c(c1OCCNCC)OCCO2	5650424	CUOTZHUFNVSQEE-UHFFFAOYSA-N	263.337	2.175	30	30	CEEC	
CCCCCCCC[C@@H](C(=O)OC)S(=O)(=O)O	100298741	QURGWARQWBLYFU-JTQLQIEISA-N	266.359	2.166	30	30	CEEC	
CSC(=NC#N)N1CCN(Cc2ccccc2)CC1	252678422	JPUVVMXEFDSEIV-UHFFFAOYSA-N	274.393	2.004	30	30	CEEC	
CCOC(=O)c1cnc(SC)nc1NN=C(C)C	5837139	DCWQXVRZAZPATL-UHFFFAOYSA-N	268.342	2.183	30	30	CEEC	
Cc1cc(/C(N)=N/OC(=O)c2ccc(Cl)cc2)no1	13656720	BHAOJCSJKASAMB-UHFFFAOYSA-N	279.683	2.114	30	30	CEEC	
CC(C)(C)OC(=O)N1CCCO[C@@H](CCS)C1	2265384947	JAFOOLSBKYIJJR-JTQLQIEISA-N	261.387	2.332	30	30	CEEC	
N#Cc1c(Br)cc(N)c(O)c1Br	2265361416	QDFIKCQZGPKNSG-UHFFFAOYSA-N	291.930	2.371	30	30	CEEC	
CS(=O)(=O)c1[nH]nc(-c2cccc(Cl)c2)c1C#N	95679	QDWFYLQPXZWIGL-UHFFFAOYSA-N	281.724	2.005	30	30	CEEC	
C/C(=N\NC(N)=S)c1csc(-c2ccccc2)n1	4710073	YTIRHOCYWDBJQI-OVCLIPMQSA-N	276.390	2.367	30	30	CEEC	
C=C(C)C(=O)OC[C@@H](C)OC[C@@H](C)OC(=O)C(=C)C	39363477	JFZBUNLOTDDXNY-VXGBXAGGSA-N	270.325	2.019	30	30	CEEC	
N=C(N=C(N)N)Nc1ccc(C2CCCCC2)cc1	20459055	XWKTVIMBJHGVMR-UHFFFAOYSA-N	259.357	2.354	30	30	CEEC	
Oc1ccc(/C=N/NC(=S)N[C@H]2C[C@H]3CC[C@H]2C3)cc1	102931993	RRAVVVWWUCHATP-KDZHFJGFSA-N	289.404	2.379	30	30	CEEC	
CC(C)(C)OC(=O)N1CCN(c2cnccc2C#N)CC1	269974284	PCNJVGQNOKIQNZ-UHFFFAOYSA-N	288.351	2.010	30	30	CEEC	
Cc1oc2c(F)c(F)c(F)c(F)c2c1/C(N)=N/O	4389905	HTHHEKSEMCZMNZ-UHFFFAOYSA-N	262.162	2.392	30	30	CEEC	
Cc1ccc(NN=C(C=O)C(=O)c2ccncc2)cc1	254481732	JSSCFAOMJYSWJY-UHFFFAOYSA-N	267.288	2.240	30	30	CEEC	
C/C(=N\O)c1ccc(OCC(=O)NC2CCCC2)cc1	19817588	HPIBZQTVUVRUDV-GZTJUZNOSA-N	276.336	2.322	30	30	CEEC	
C=CCN1C(=O)N(C)C(=O)[C@](C)(C2=CCCCC2)C1=O	2019209	RANMOJITRAFCCT-HNNXBMFYSA-N	276.336	2.100	30	30	CEEC	
CC(C)COC(=O)C[C@H](S)C(=O)OCC(C)C	33605289	UEOGGTWLWHHFID-JTQLQIEISA-N	262.371	2.073	30	30	CEEC	
COC(=O)c1c(C)[nH]c(C)c1/C=N/OC(=O)c1ccco1	114360	CTUAHNHHUMFRAY-VIZOYTHASA-N	290.275	2.202	30	30	CEEC	
CC1(C)CC(=O)c2c(S(C)(=O)=O)sc(C#N)c2C1	4350302	IWCZILGBCFICTH-UHFFFAOYSA-N	283.374	2.178	30	30	CEEC	
C#CCC1(C(=O)O)CCN(C(=O)OC(C)(C)C)CC1	93097842	DQNNYUPLJIZQNL-UHFFFAOYSA-N	267.325	2.112	30	30	CEEC	
N/C(=N\O)C1(NC(=O)c2ccc(Cl)cc2)CCCC1	12357067	OWFKEQFYRUHPPL-UHFFFAOYSA-N	281.743	2.129	30	30	CEEC	
C=CCN1C(=O)N(C)C(=O)[C@@](C)(C2=CCCCC2)C1=O	2019208	RANMOJITRAFCCT-OAHLLOKOSA-N	276.336	2.100	30	30	CEEC	
C=C(C)[C@@H](O)Cc1c(OC)cc2oc(=O)ccc2c1OC	14767853	RUCHZOCSENTTRO-LBPRGKRZSA-N	290.315	2.290	30	30	CEEC	biogenic
CSc1nnc(CC(C)C)c(=O)n1/N=C/C(C)C	104829290	LEERDFCIGQKTOI-NTUHNPAUSA-N	268.386	2.049	30	30	CEEC	
Cc1ccc(B2OC(C)(C)C(C)(C)O2)c2c1C(=O)CC2	196236703	NMFWGSWDARRNMK-UHFFFAOYSA-N	272.153	2.423	30	30	CEEC	
S=C(N/N=C/c1ccco1)N[C@@H]1C[C@H]2CC[C@H]1C2	102931915	NJMBYJHZQIWARO-IZJFDVHYSA-N	263.366	2.266	30	30	CEEC	
C/C(N)=N/S(=O)(=O)c1c(C)c(C)c(C)c(C)c1C	20421106	FHFHLFOEFGUZDR-UHFFFAOYSA-N	268.382	2.295	30	30	CEEC	
C=CCNC(=O)Oc1cccc(NC(=O)N(C)C)c1	1756255	YUWLVEREVILSIW-UHFFFAOYSA-N	263.297	2.055	30	30	CEEC	
C[C@@H](Cc1ccc2ccccc2n1)OS(C)(=O)=O	72266675	GLFDVCRILWGJBG-JTQLQIEISA-N	265.334	2.142	30	30	CEEC	in-vitro
Cc1ccc(S(=O)(=O)O[C@@H]2CCSC2)cc1	34162299	AEFDFEJGVXDJEB-SNVBAGLBSA-N	258.364	2.206	30	30	CEEC	
C=CCNC(=O)N1CC(Oc2ccc(Cl)cc2)C1	1544823	PCAWDBXDEJVICI-UHFFFAOYSA-N	266.728	2.299	30	30	CEEC	
Cn1c([C@@H](C#N)C(=O)c2ccncc2)nc2ccccc21	162485	GHXANTSHQLCIAM-LBPRGKRZSA-N	276.299	2.458	30	30	CEEC	
COc1cccc(C=NN2C(=O)c3ccccc3C2=O)c1	254817543	XQZAQDLKUMZXTG-UHFFFAOYSA-N	280.283	2.325	30	30	CEEC	
C#CCOC(=O)Nc1cc(C)n(-c2ccccc2)n1	3135260	NATYCXRQJWOERU-UHFFFAOYSA-N	255.277	2.362	30	30	CEEC	
C=C[C@H](O)C#CC#CC[C@H](O)[C@H](O)CCCCCCC	70451040	RDIMTXDFGHNINN-BBWFWOEESA-N	278.392	2.013	30	30	CEEC	endogenous,in-man
CNC(=S)N/N=C/c1cc(Cl)cc(Cl)c1O	172080	RIMMMYLPLNZLTM-YIXHJXPBSA-N	278.164	2.127	30	30	CEEC	
COC(=O)[C@@H](CO)N=C(c1ccccc1)c1ccccc1	38273984	INDYBELMPCDQHK-OAHLLOKOSA-N	283.327	2.058	30	30	CEEC	
C=CCOC(=O)N1CC2(CCNCC2)c2ccccc21	72233153	PAKJIZLIPIGWDO-UHFFFAOYSA-N	272.348	2.450	30	30	CEEC	
CS/C(=N/C#N)SCn1c(=O)oc2ccccc21	100340225	JWFIPACGNKCQSU-RAXLEYEMSA-N	279.346	2.485	30	30	CEEC	
CC1(C#CC(=O)O)CCN(C(=O)OC(C)(C)C)CC1	2265385345	LUUKOCDLAYZXDD-UHFFFAOYSA-N	267.325	2.112	30	30	CEEC	
O=C[C@@H]1C(=O)N(c2ccccc2)N=C1c1ccccc1	100067609	USUWCDUGDZBZMJ-AWEZNQCLSA-N	264.284	2.253	30	30	CEEC	
CC1(C)OB(c2cc(F)c3c(c2)CCC(=O)N3)OC1(C)C	2265383593	DMEDWTBAQPKWHV-UHFFFAOYSA-N	291.131	2.010	30	30	CEEC	
COCCCNC(=S)N/N=C/C=C/c1ccccc1	3161838	RLNVNQHCFSABHG-UZFFRZEWSA-N	277.393	2.186	30	30	CEEC	
CC1(C)OB(c2ccc(F)nc2Cl)OC1(C)C	306764403	KLSRTSIJOGWXGG-UHFFFAOYSA-N	257.501	2.173	30	30	CEEC	
COc1cccc(-c2nc(N)nc(SC)c2C#N)c1	94805	SGVYXEXBMPSNPG-UHFFFAOYSA-N	272.333	2.328	30	30	CEEC	
N#Cc1c(C(F)(F)F)cc(-c2ccccc2)n(N)c1=O	84413	XBEQHWITHNHVPU-UHFFFAOYSA-N	279.221	2.120	30	30	CEEC	
CC=CC=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	2265347479	GFUVNGJSSAEZHW-UHFFFAOYSA-N	250.214	2.477	30	30	CEEC