smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)c1ncc2ncc(-c3ccc(C#N)cc3)cn12	953068859	AMCMQBKJDPYZDM-UHFFFAOYSA-N	262.316	3.391	30	30	CGEC	
N#Cc1sc(C(N)=O)c(-c2ccco2)c1-c1ccco1	108418	KPQVZUPWKPRGSO-UHFFFAOYSA-N	284.296	3.239	30	30	CGEC	
C/C(=N/OC(=O)c1ccccc1)c1ccc2c(c1)CCO2	4361947	QJUUKQDTEKYIGE-PDGQHHTCSA-N	281.311	3.203	30	30	CGEC	
O=C(Nc1cncc(C#Cc2ccccc2)c1)N1CCCC1	170513	MFXKKBLLJIWMLN-UHFFFAOYSA-N	291.354	3.109	30	30	CGEC	
CCCCCCCCCCCCNS(C)(=O)=O	2170531	IFRSZVJWYIYNAE-UHFFFAOYSA-N	263.447	3.457	30	30	CGEC	
CCSC1=C(Cl)C(=O)c2ccccc2C1=O	85898	UOESLWNOJMFJKG-UHFFFAOYSA-N	252.722	3.269	30	30	CGEC	
CC1(C)OB(c2ccc(C3CCC3)s2)OC1(C)C	198095894	FTEAWICKGDICRX-UHFFFAOYSA-N	264.199	3.315	30	30	CGEC	
COCCC/N=C(/S)Nc1c(C)cc(C)cc1C	13658743	DMZIGUJFNVPVCA-UHFFFAOYSA-N	266.410	3.346	30	30	CGEC	
C=CCOC(=O)c1ccc(Cl)cc1OCC=C	33611022	GJCTZTYNZHADNP-UHFFFAOYSA-N	252.697	3.248	30	30	CGEC	
O=[N+]([O-])c1cccc(C=NOCc2cccc(F)c2)c1	2265356139	ZDMCSARALHAAJG-UHFFFAOYSA-N	274.251	3.285	30	30	CGEC	
C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)C=CN(C)C	2265269999	OIWYDLVSLDMSAD-ZDUSSCGKSA-N	275.392	3.396	30	30	CGEC	
C[C@]12C=CC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@@H]12	575624851	BXPQXTJWPDQYMP-JCNUMZABSA-N	298.382	3.042	30	30	CGEC	biogenic
COc1ccc2[nH]c3c(c2c1)[C@@H](C)C/C(=C\O)C3=O	135971811	NEYFYCLOJHBSEE-INTFFVIUSA-N	257.289	3.308	30	30	CGEC	
CCC1([C@@H](C#N)c2ccc(Cl)cc2)OCCO1	33986618	YZCAFLAEZJEYSA-LBPRGKRZSA-N	251.713	3.100	30	30	CGEC	in-vitro
O/N=C(\Nc1ccccc1C(F)(F)F)c1cccnc1	4335895	QBQQPVCKEDSAHQ-UHFFFAOYSA-N	281.237	3.348	30	30	CGEC	
CCOC(=O)[C@]1(C#N)C[C@H]1c1ccc(Br)cc1	95616835	GITKMPNCZJGOCJ-AAEUAGOBSA-N	294.148	3.009	30	30	CGEC	
O=C(O)CC/C(=N/O)c1ccc(-c2ccccc2)cc1	8699932	JWHYERJUDQCVGA-ICFOKQHNSA-N	269.300	3.397	30	30	CGEC	
CC1(C)OB([C@H]2COC[C@H]2c2ccccc2)OC1(C)C	2265385114	CZUUUFLEAFIYDN-KBPBESRZSA-N	274.169	3.263	30	30	CGEC	
CCCN(C(=O)CC#N)C(=O)Nc1ccc(Cl)cc1	3127663	YZLWLOPOWBKYLY-UHFFFAOYSA-N	279.727	3.024	30	30	CGEC	
N#Cc1ccc(NC(=O)Nc2ccccc2F)cc1	151597	VQLORNBCNRENOX-UHFFFAOYSA-N	255.252	3.341	30	30	CGEC	
CC(C)(O)C#Cc1ccc(/C=N/Nc2ccccc2)cc1	4362709	OIVAUUDNJKWDEK-XMHGGMMESA-N	278.355	3.255	30	30	CGEC	
N#Cc1cc(F)cc(F)c1NC(=O)c1cccs1	166573	GGSZATNFTZGHTC-UHFFFAOYSA-N	264.256	3.150	30	30	CGEC	
Oc1ccccc1/C=N/c1ccnn1-c1ccccc1	1045290	FVJFUIKPDGUAGA-SFQUDFHCSA-N	263.300	3.329	30	30	CGEC	
CC(C)(C)OC(=O)N1C=C(C(=O)C(F)(F)F)CCC1	201046486	TUGVELKCSKEUEA-UHFFFAOYSA-N	279.258	3.033	30	30	CGEC	
C=C(C)C(=O)OC1C(C)(C)C(OC(=O)C(=C)C)C1(C)C	5158175	DGRRQUOLUFIUOH-UHFFFAOYSA-N	280.364	3.028	30	30	CGEC	
CC1(C)OB(CCCN2CCCCCC2)OC1(C)C	309880571	ZLHWOGKVIXMRPR-UHFFFAOYSA-N	267.222	3.345	30	30	CGEC	
N=C(NN=Cc1ccccc1O)SCc1ccccc1	1082839303	GAZLVEWWBRFNON-UHFFFAOYSA-N	285.372	3.184	30	30	CGEC	
CC(C)(C)NC(=O)O[C@@H]1CCc2c(C#N)cccc21	2265356063	FFSZEAFWVJRZBZ-CYBMUJFWSA-N	258.321	3.070	30	30	CGEC	
CC(C)(C)OC(=O)N1CCC(/C(=N/O)C(F)(F)F)CC1	100058168	BEDQXXYBOFAGNO-SXGWCWSVSA-N	296.289	3.026	30	30	CGEC	in-vitro
N#Cc1c[nH]c2ccc(NC(=O)c3cccs3)cc12	114708	RDKQYEWACDRXNF-UHFFFAOYSA-N	267.313	3.353	30	30	CGEC	
C=CCCCCC=C(NC(=O)OC(C)(C)C)C(=O)OC	2265324110	UHISVGDQXMLRIB-UHFFFAOYSA-N	283.368	3.314	30	30	CGEC	
N#C[C@H](CCCO[C@H]1CCCCO1)c1cccnc1	15042680	WYDBLSJVHSWUNU-ZFWWWQNUSA-N	260.337	3.012	30	30	CGEC	
CC(=O)[C@H](C#N)c1nc(-c2ccc(F)cc2)cs1	140883	XEFOVHPRTVBCAR-NSHDSACASA-N	260.293	3.145	30	30	CGEC	
CC(C)CC[C@](C)(O)C#C[C@@](C)(O)CCC(C)C	5759172	RHRRUYIZUBAQTQ-HOTGVXAUSA-N	254.414	3.364	30	30	CGEC	
C(=N/Nc1ccc2ccccc2n1)\c1nccs1	197099147	VYOFRUUUKPRGKZ-OQLLNIDSSA-N	254.318	3.137	30	30	CGEC	
CCC[C@H]1c2ccsc2CCN1/C(S)=N\C	13658567	CZAMDQHGPVQUGN-JTQLQIEISA-N	254.424	3.363	30	30	CGEC	
C/C=C/C(=O)C1=C(C)C[C@H](OC(C)=O)CC1(C)C	95761159	DXCWYEWUFIWPQN-SYTKJHMZSA-N	250.338	3.200	30	30	CGEC	
CCO/C=C(\C)C(=O)C(F)(F)C(F)(F)C(F)(F)F	206221743	FKBIOFNKQLAHOT-SNAWJCMRSA-N	282.155	3.329	30	30	CGEC	
CN(C)/C=C/C(=O)c1ccccc1C(=O)c1ccccc1	131789	QURKJYMWQKKIGX-OUKQBFOZSA-N	279.339	3.176	30	30	CGEC	
CCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO	8437623	ZKLREJQHRKUJHD-JKSUJKDBSA-N	273.461	3.368	30	30	CGEC	in-vitro
CN(C)/C=C/C(=O)c1ccc2c(c1)CCC(C)(C)O2	149434	HJFNHSQHVOPSBT-CSKARUKUSA-N	259.349	3.048	30	30	CGEC	
Fc1ccc(CN=Cc2ccc3c(c2)OCO3)cc1	2265276872	FXVKQHLKOBWJGT-UHFFFAOYSA-N	257.264	3.174	30	30	CGEC	
Cc1ccc(C(=O)C(C=O)=NNc2cccc(C)c2C)cc1	254703806	PVEYEBWKZOBKTP-UHFFFAOYSA-N	294.354	3.462	30	30	CGEC	
CCON=C1c2ccccc2-c2c1c(C(C)(C)C)nn2C	1082839288	IIYWDGAWYLETGE-UHFFFAOYSA-N	283.375	3.487	30	30	CGEC	
C/C(=N\NC(=S)Nc1ccc(F)cc1)c1ccco1	143235	JOMIEWANHDIZCU-CXUHLZMHSA-N	277.324	3.129	30	30	CGEC	
CCOC(=O)c1ncc(C(F)(F)F)cc1N=[N+]=[N-]	685945722	XGWKOAUGHFPZIF-UHFFFAOYSA-N	260.175	3.219	30	30	CGEC	
C=CCCCCC[C@@H]1O[C@H]1[C@@H](O)C#CC#CCCC	5819552	NLFJDDYYSDVHFW-ULQDDVLXSA-N	260.377	3.058	30	30	CGEC	biogenic
COc1ccc2[nH]cc([C@@H](C#N)N3CCCCC3)c2c1	41390070	ONGRQRFWTIEWMN-MRXNPFEDSA-N	269.348	3.227	30	30	CGEC	
c1cc2c(cc1/N=C1\SC[C@H]3CCCCN13)OCO2	117918	SESNPWANOFSHCQ-PHIZWAGYSA-N	276.361	3.004	30	30	CGEC	
N#Cc1c(-c2ccco2)cc(-c2cccs2)[nH]c1=O	157412	QIJGSXWHQIOUEW-UHFFFAOYSA-N	268.297	3.235	30	30	CGEC	
CCCCOc1ccc([C@@H](CCC)C(=O)NO)cc1	138553282	XQTREDVXSGVXPT-CQSZACIVSA-N	265.353	3.255	30	30	CGEC	
Cc1oc(N=Cc2ccc3c(c2)OCO3)c(C#N)c1C	254905678	MCRUVJHIDCKGLF-UHFFFAOYSA-N	268.272	3.247	30	30	CGEC	
C#Cc1ccc(C23OCC(CC(C)(C)C)(CO2)CO3)cc1	33883368	VXQAPGCBJDOBGN-UHFFFAOYSA-N	286.371	3.278	30	30	CGEC	
CC(=O)[C@](C)(C#C[C@@](C)(O)C1CCCC1)C(C)C	205037666	HKCYXBKYNIYWDO-HZPDHXFCSA-N	250.382	3.182	30	30	CGEC	
CC1(C)OB(c2cc(C(F)F)c(F)cc2F)OC1(C)C	2265385185	NKLNEOADDPUKBW-UHFFFAOYSA-N	290.065	3.202	30	30	CGEC	
CN(C)/C=N/c1nc2c(s1)CCc1ccccc1-2	4336124	QSTYIDFMCLHHCL-OQLLNIDSSA-N	257.362	3.130	30	30	CGEC	
C=CCSC1=NNC(c2ccc(C(C)(C)C)cc2)=NN1	13658607	ALGNBOAZPHBKMA-UHFFFAOYSA-N	288.420	3.029	30	30	CGEC	
ON=Cc1c(SCc2ccccc2)nc2sccn12	254721189	CJTFIKYDTWYSDT-UHFFFAOYSA-N	289.385	3.496	30	30	CGEC	
Cc1cc(C(=O)NC(C)(C)C)cc(C#C[Si](C)(C)C)n1	1774020955	OYDHXKQSRKMTOG-UHFFFAOYSA-N	288.467	3.147	30	30	CGEC	
O/N=C/c1cc(Br)ccc1Br	83301841	GJVNPTCUYOMVCY-ONNFQVAWSA-N	278.931	3.020	30	30	CGEC	
CCOC(=O)c1sc2nsc(C)c2c1N=CN(C)C	254443833	UJKFDOSFIWKXEJ-UHFFFAOYSA-N	297.405	3.064	30	30	CGEC	
C[C@@H](C(=O)O)c1ccc([C@@H]2CCC/C(=N/O)C2)cc1	5751713	IQPPOXSMSDPZKU-CFYVWQISSA-N	261.321	3.363	30	30	CGEC	in-man
N#Cc1c(-c2ccco2)cc(-c2ccco2)nc1N	20432232	BDULELAUBSFJFH-UHFFFAOYSA-N	251.245	3.055	30	30	CGEC	in-vivo
Cc1ccc(CON=Cc2cccc([N+](=O)[O-])c2)cc1	254853446	ROAWZXWAORRXNP-UHFFFAOYSA-N	270.288	3.454	30	30	CGEC	
N#Cc1cnn(-c2cc(Cl)c(Cl)cc2Cl)c1N	1570698	PILXJGWMRUILIQ-UHFFFAOYSA-N	287.537	3.286	30	30	CGEC	
COC1=CC(=O)SC1=CNc1ccc(Cl)cc1	2265278923	YSEDHLLOORDDIR-UHFFFAOYSA-N	267.737	3.397	30	30	CGEC	
CC(C)(C)C(=O)[C@H](C#N)C(=O)Nc1ccc(Cl)cc1	142485	OXRYYZVJHFXCNS-NSHDSACASA-N	278.739	3.033	30	30	CGEC	
ON=C1C[C@@H]2CCC[C@H](C1)N2Cc1cccs1	63598821	OBRHJDZLTXFFOD-TXEJJXNPSA-N	250.367	3.095	30	30	CGEC	
CC1(C)OB(c2ccc(F)c(C(F)F)c2F)OC1(C)C	2265385164	JVQGOZDEFDQBHG-UHFFFAOYSA-N	290.065	3.202	30	30	CGEC	
COCCC/N=C(/S)Nc1cccc(SC)c1	13658737	ZMRKWWGSTJDZNQ-UHFFFAOYSA-N	270.423	3.143	30	30	CGEC	
Cc1ccc(OCC(=NO)C(C)(C)C)c([N+](=O)[O-])c1	254790462	GSIBZFFIFIPFKH-UHFFFAOYSA-N	266.297	3.158	30	30	CGEC	
Cc1cc(Cl)ccc1O[C@@H](C)C(=O)C=CN(C)C	2265276535	VTWOWIROEGIZKJ-NSHDSACASA-N	267.756	3.060	30	30	CGEC	
CC(C)(C)c1ccc2c(c1)C(=O)[C@@]13CCCC[C@@]1(O3)C2=O	5355625	WAHCBTNFLYHHGV-MSOLQXFVSA-N	284.355	3.445	30	30	CGEC	
CN(/N=C/C=N/Nc1ccccc1)c1ccccc1[N+](=O)[O-]	4300129	DIZJSSCHRGKQPW-MAEUFBSDSA-N	297.318	3.115	30	30	CGEC	
C=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@@H]2C	2555353	LGQCVMYAEFTEFN-ZLIFDBKOSA-N	257.377	3.102	30	30	CGEC	in-vitro
C#C/C=C\C[C@@H]1CCC[C@]2(CCC[C@H](O)[C@H]2/C=C\C=C)N1	33985339	FQIWPVJJYOOITJ-AFVFYVOOSA-N	285.431	3.350	30	30	CGEC	
COc1ccc(OC)c(/N=C(\N)c2ccccc2Cl)c1	5639806	FKHSSXKFYMPADH-UHFFFAOYSA-N	290.750	3.394	30	30	CGEC	
CN(O)C=NC(=S)Nc1ccc(Cl)cc1Cl	261191461	ZJEXCBOQBXDYQW-UHFFFAOYSA-N	278.164	3.040	30	30	CGEC	
C#Cc1cccc(-n2nnc(-c3ccccc3)c2C)c1	140354	QZHNXSHDQZJYIA-UHFFFAOYSA-N	259.312	3.224	30	30	CGEC	
O=CCCCCCCCC/C=C/N1CCOCC1	100122815	ABTNZVOKIBBYMQ-CSKARUKUSA-N	253.386	3.152	30	30	CGEC	
C#C[C@@](C)(CC)OC(=O)NC(=O)c1ccccc1Cl	2161453	ALHGPESJTIVKJV-AWEZNQCLSA-N	279.723	3.008	30	30	CGEC	
N#Cc1ccc(CS/C(N)=N\c2ccccc2)cc1	7664742	BKXOHDBUSMXTFF-UHFFFAOYSA-N	267.357	3.438	30	30	CGEC	
CSC(=NC(C)(C)CO)Nc1c(C)cccc1C	3118983	YSUYBCCGAFHBNU-UHFFFAOYSA-N	266.410	3.205	30	30	CGEC	
C#CCSc1nnc(-c2ccc(C(F)(F)F)nc2C)o1	3078878	ZCOJKHPEQMIGEQ-UHFFFAOYSA-N	299.277	3.184	30	30	CGEC	
COc1ccc(C=NCCN=Cc2ccc(OC)cc2)cc1	2265276908	QGYVPSAGKHKOQQ-UHFFFAOYSA-N	296.370	3.242	30	30	CGEC	
CC(C)(C)OC(=O)N1CCCCC12CC(C#N)C2	199440223	FUPRDJXCZTVHOV-UHFFFAOYSA-N	250.342	3.080	30	30	CGEC	
COC(=O)c1sc(N(C)C)c(C#N)c1-c1ccccc1	125162	REGJGNAXUMYLND-UHFFFAOYSA-N	286.356	3.139	30	30	CGEC	
CN(C)c1ccc(C=NOC(=O)c2ccc(F)cc2)cc1	254404947	DYRQNMFGWJSQBC-UHFFFAOYSA-N	286.306	3.083	30	30	CGEC	
CCn1c(C=Cc2ccccc2)nnc1SCC#N	2265271951	OILZJKYVZWPRBB-UHFFFAOYSA-N	270.361	3.084	30	30	CGEC	
CN(/N=C/c1ccc(Cl)cc1)c1ccc([N+](=O)[O-])cn1	4300194	MDYMHATYIDCAOF-LZYBPNLTSA-N	290.710	3.114	30	30	CGEC	
N#CC[C@@](O)(c1ccccc1)c1ccccc1Cl	33506261	MGXGWVQXYJJOQW-OAHLLOKOSA-N	257.720	3.490	30	30	CGEC	
CC1(C)OB(c2ccc(C=NC3CCCC3)cc2)OC1(C)C	2265228134	CDQBIYSLWWPWDS-UHFFFAOYSA-N	299.223	3.347	30	30	CGEC	
CN(C=CC(=O)C(F)(F)C(F)(F)F)Cc1ccccc1	2265235840	WDHPKGMMEZURPK-UHFFFAOYSA-N	293.235	3.399	30	30	CGEC	
N#Cc1nc(-c2ccc(Cl)c(Cl)c2)oc1N	85016907	XAXPOCSHZLUOBP-UHFFFAOYSA-N	254.076	3.102	30	30	CGEC	
Fc1ccc(C=NNc2ncnc3sccc23)cc1	254289381	CSOVGIFAOYFLPA-UHFFFAOYSA-N	272.308	3.276	30	30	CGEC	
N/C(=N\N=C\c1cccs1)SCc1ccccc1	4377721	XGCZPUCSUQAHMB-OQLLNIDSSA-N	275.402	3.330	30	30	CGEC	
C=CC[C@@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)CC1	1535541366	HPNRRNYSHTWFND-OAHLLOKOSA-N	283.368	3.055	30	30	CGEC	
C=C(C)C(=O)c1ccc(C(=O)c2ccccc2)c(O)c1	33611358	CUFGUPRUGNTBBY-UHFFFAOYSA-N	266.296	3.382	30	30	CGEC	
COc1ccc([C@@H]2C[C@@H]2C(=NO)c2ccccn2)cc1	254815309	OJGRNFVPEVPBEU-KBPBESRZSA-N	268.316	3.072	30	30	CGEC	
C#CCN1C(=O)C(=Nc2ccc(Cl)cc2)c2ccccc21	254591742	AZCVYTBNHJORAT-UHFFFAOYSA-N	294.741	3.441	30	30	CGEC	
Cc1ccc(S(=O)(=O)OC23C=CC(CC2)CC3)cc1	3128035	NDXFVKUYBIAXDF-UHFFFAOYSA-N	278.373	3.199	30	30	CGEC	
C[C@H]1Sc2ccc(Cl)cc2C(=O)/C1=C/N(C)C	33364878	MFTBCXHEICTXTM-XAPLUZPNSA-N	267.781	3.462	30	30	CGEC	
NC(/C=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1)=N\O	4322713	DJAABZKOFHHKCN-OWOJBTEDSA-N	298.186	3.484	30	30	CGEC	
O=C1CC[C@@H](c2ccccc2)C(=O)/C1=C\Nc1cccnc1	100217362	UOURICLXARIUSZ-JORMNFRLSA-N	292.338	3.093	30	30	CGEC	
CC(C)CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O	13335177	CZCUIGLMMGPMLC-UHFFFAOYSA-N	274.316	3.230	30	30	CGEC	biogenic,in-vitro
COC(=O)[C@H](N=Cc1ccccc1)c1ccccc1	2265269958	CQQDENKZGHVZPX-OAHLLOKOSA-N	253.301	3.020	30	30	CGEC	
CN(C)c1ccc(/C=C2\C(=O)Nc3ccccc32)cc1C#N	12369276	IJUFRDYSCQXCSD-GDNBJRDFSA-N	289.338	3.117	30	30	CGEC	
CCOC(=O)/C(Cl)=N\Nc1ccc(F)c(Cl)c1	95696954	NSEBPYUAPQABKY-OQLLNIDSSA-N	279.098	3.006	30	30	CGEC	
COC(=O)C1CCC2(CC1)C[C@@H]2B1OC(C)(C)C(C)(C)O1	725354594	ZWLZTABCWKLGJG-BGMSHATGSA-N	294.200	3.202	30	30	CGEC	
O=[N+]([O-])c1ccc(N/N=C2/C=CCCCC2)c([N+](=O)[O-])c1	96332145	DSACTVDPJAITGF-UVTDQMKNSA-N	290.279	3.401	30	30	CGEC	
CC(C)(Oc1ccc(C#N)cc1)C(=O)Nc1ccccc1	78674	BOZZWBAZDALPKY-UHFFFAOYSA-N	280.327	3.354	30	30	CGEC	
C=CCCCCC[C@@H]1O[C@H]1[C@H](O)C#CC#CCCC	5819554	NLFJDDYYSDVHFW-IKGGRYGDSA-N	260.377	3.058	30	30	CGEC	biogenic
C=CC(C)(C)c1c(OC)c(OC)cc2ccc(=O)oc12	206825574	RUCDWOAAPIUMNB-UHFFFAOYSA-N	274.316	3.274	30	30	CGEC	
O=C1/C(=C\c2ccccc2)[S@@](=O)c2ccccc21	85371	NSTLWDGUCZVDED-PMXLPMHFSA-N	254.310	3.032	30	30	CGEC	
CN1CCC/C1=N\c1ccc(Br)cc1	100269761	XCOCQTYRRPGNED-ACCUITESSA-N	253.143	3.205	30	30	CGEC	
Cn1c(Oc2ccc(Cl)cc2Cl)nc(C#N)c1C#N	169382	CREDDQBCNHTDEN-UHFFFAOYSA-N	293.113	3.263	30	30	CGEC	
O=C1C(c2ccc([N+](=O)[O-])cc2)=C(O)c2ccccc21	41632	JQBCOAGLBYZCAU-UHFFFAOYSA-N	267.240	3.217	30	30	CGEC	
COc1cc(C=Nc2sccc2C#N)ccc1O	254392173	RBPOPCUDUZQBMH-UHFFFAOYSA-N	258.302	3.085	30	30	CGEC	
COc1ccc(/C=N/Cc2ccc(OC)cc2)cc1	110863	VULGBGGDBXPNCT-GZTJUZNOSA-N	255.317	3.323	30	30	CGEC	
COc1ccc2[nH]c3c(c2c1)[C@H](C)C/C(=C\O)C3=O	135971776	NEYFYCLOJHBSEE-KGOFQHAKSA-N	257.289	3.308	30	30	CGEC	
COC(=O)c1scc(-c2ccccc2)c1N=CN(C)C	1080680509	FJAKUCCQOJGVQZ-UHFFFAOYSA-N	288.372	3.423	30	30	CGEC	
COc1ccc(C=NO)cc1OCc1ccccc1	250440498	JQROGBWOMGLWJX-UHFFFAOYSA-N	257.289	3.082	30	30	CGEC	
C=CCON=C(C)c1ccc(Oc2cnccn2)cc1	254364858	SNDIVMYPRAHUNP-UHFFFAOYSA-N	269.304	3.196	30	30	CGEC	
O=[N+]([O-])c1ccc(/C=N/c2cccc(-c3nnco3)c2)cc1	107183	ARRBLIUTSVWIEY-CXUHLZMHSA-N	294.270	3.395	30	30	CGEC	
Cc1cc(C)cc(NC(=O)NCc2ccc(C#N)cc2)c1	158051	AFUOTCNLJDQSIV-UHFFFAOYSA-N	279.343	3.497	30	30	CGEC	
CC(C)c1ccc2[nH]c3nc(SCC#N)nnc3c2c1	6633846	YPYUREHRMAQIID-UHFFFAOYSA-N	283.360	3.245	30	30	CGEC	
CC(C)c1ccc(F)cc1B1OC(C)(C)C(C)(C)O1	306368252	BPDMDKHCPCMQBX-UHFFFAOYSA-N	264.149	3.248	30	30	CGEC	
FC(F)(F)c1ccc(/N=C2\NCCCS2)cc1	104710	WLCUEKRKHPLFJS-UHFFFAOYSA-N	260.284	3.419	30	30	CGEC	
N#C[C@@H](CCCO[C@H]1CCCCO1)c1cccnc1	15042676	WYDBLSJVHSWUNU-HIFRSBDPSA-N	260.337	3.012	30	30	CGEC	
CON=C(C)c1sc2nc3ccccc3n2c1C	254522475	BGYOWNOZQPVVRD-UHFFFAOYSA-N	259.334	3.228	30	30	CGEC	
N#Cc1c(N2CCCC2)nsc1-c1ccccc1	108641	LACGKDYFHSVEQJ-UHFFFAOYSA-N	255.346	3.282	30	30	CGEC	
C=C[C@@](O)(c1ccc(Br)cc1)c1cccnc1	44710390	MPZIBGBODUJREE-CQSZACIVSA-N	290.160	3.266	30	30	CGEC	
CCOC(=O)[C@]1(C#N)C[C@@H]1c1ccc(Br)cc1	95616833	GITKMPNCZJGOCJ-YPMHNXCESA-N	294.148	3.009	30	30	CGEC	
CCOP(=O)(Cc1cccc(C#N)c1)OCC	116842271	ZPUYDPWWJCNLFT-UHFFFAOYSA-N	253.238	3.324	30	30	CGEC	
CN(C)C=NC(=S)Nc1ccc(Cl)c(Cl)c1	254827216	LTGRZTUZJVLSQM-UHFFFAOYSA-N	276.192	3.280	30	30	CGEC	
COc1ccc(/C=N/c2ccccc2)c(OC)c1OC	111870250	OVYLXHZACDAJSQ-GZTJUZNOSA-N	271.316	3.463	30	30	CGEC	
O=C(ON=C1CCCc2occc21)c1cccs1	254500224	IWXDZAXXHCEPNW-UHFFFAOYSA-N	261.302	3.239	30	30	CGEC	
C[C@@H]1Sc2ccc(Cl)cc2C(=O)/C1=C/N(C)C	33364876	MFTBCXHEICTXTM-LBTPYSACSA-N	267.781	3.462	30	30	CGEC	
C[C@@H](C(=O)O)c1ccc([C@H]2CCC/C(=N/O)C2)cc1	38615303	IQPPOXSMSDPZKU-AOQNGNHISA-N	261.321	3.363	30	30	CGEC	in-man
CC(C)Cc1ccc([C@@]2(C)O[C@@H]2C(=O)OC(C)C)cc1	5760160	CVDNLNHDGFLFBI-NVXWUHKLSA-N	276.376	3.451	30	30	CGEC	
CN(C)C=Nc1ncc(C(=O)c2ccc(Cl)cc2)s1	254633097	OMKHAXPFMLMOMI-UHFFFAOYSA-N	293.779	3.249	30	30	CGEC	
CC1(C)OB([C@@H]2COC[C@@H]2c2ccccc2)OC1(C)C	2265385117	CZUUUFLEAFIYDN-ZIAGYGMSSA-N	274.169	3.263	30	30	CGEC	
N#Cc1cnc(Cl)nc1-c1c[nH]c2ccccc12	2242137809	XAGKWLOQSACXMM-UHFFFAOYSA-N	254.680	3.150	30	30	CGEC	
CC(=O)c1ccccc1OCc1cccc(C#N)c1	137712	KDNQSKQFCIBOFI-UHFFFAOYSA-N	251.285	3.340	30	30	CGEC	
C=C(C)[C@]12CCCC[C@H]1N[C@H](c1ccc([N+](=O)[O-])cc1)O2	725712212	FFQSTCCQNUGUPC-OWCLPIDISA-N	288.347	3.471	30	30	CGEC	
COc1cccc(C=NNc2cccc3cccnc23)c1O	254843790	PDOYZHDZTXLQGC-UHFFFAOYSA-N	293.326	3.395	30	30	CGEC	
CS(=O)(=O)c1scc(-c2ccc(Cl)cc2)c1C#N	96279	ABDDMPMCKZUJNK-UHFFFAOYSA-N	297.788	3.344	30	30	CGEC	
COc1ccc(N/C(=N/C#N)Oc2ccccc2)cc1	2148308	XRQXNSVGFLJLKO-UHFFFAOYSA-N	267.288	3.023	30	30	CGEC	
CC(C)c1ccc(F)c(B2OC(C)(C)C(C)(C)O2)c1	307712205	WGWYOXOLMKJZDO-UHFFFAOYSA-N	264.149	3.248	30	30	CGEC	
C=C(C)[C@]12CCCC[C@H]1N[C@@H](c1ccc([N+](=O)[O-])cc1)O2	725712210	FFQSTCCQNUGUPC-BZUAXINKSA-N	288.347	3.471	30	30	CGEC	
CC(C)(C)OC(=O)N(CCCC=O)C(=O)OC(C)(C)C	34551147	XTTSZLHDKBNNRZ-UHFFFAOYSA-N	287.356	3.138	30	30	CGEC	
N#C/C(=N\Nc1ccc(Cl)c(Cl)c1)C(=O)C1CC1	165663	TWIPWLJATQLORT-GZTJUZNOSA-N	282.130	3.264	30	30	CGEC	
CC(C)(C)c1ccc2c(c1)C(=O)[C@@]13CCCC[C@]1(O3)C2=O	100488050	WAHCBTNFLYHHGV-ROUUACIJSA-N	284.355	3.445	30	30	CGEC	
CCSC(=N)NN=Cc1c(F)cccc1Cl	2182254	LWBXBSARPHHCEU-UHFFFAOYSA-N	259.737	3.090	30	30	CGEC	
O=C(Nc1ccc(Cl)cc1)O/N=C1\CCSC1	141617	ODSUJINGNUMGTB-GXDHUFHOSA-N	270.741	3.381	30	30	CGEC	
CON=C(C)c1ncc(C(F)(F)F)cc1Cl	254822735	KXOGICGBGQKLRR-UHFFFAOYSA-N	252.623	3.124	30	30	CGEC	
CC(=NO)c1cccc(NC(=O)c2ccccc2)c1	310714024	OQRLONBSUPFJKF-UHFFFAOYSA-N	254.289	3.137	30	30	CGEC	
COc1ccc([C@@](C#N)(CCC=O)C(C)C)cc1OC	33506092	WANYSCJGLCSVDW-MRXNPFEDSA-N	275.348	3.100	30	30	CGEC	
C[C@@H](C#N)CNc1ccc(Br)cc1F	36677319	YKRSQXWIPMFUGP-ZETCQYMHSA-N	257.106	3.160	30	30	CGEC	
COc1ccc2[nH]cc([C@H](C#N)N3CCCCC3)c2c1	41390072	ONGRQRFWTIEWMN-INIZCTEOSA-N	269.348	3.227	30	30	CGEC	
C/C(CC(=O)c1ccccc1)=N\c1ncccc1O	238790770	DBXSUJSFOZVMHY-GZTJUZNOSA-N	254.289	3.153	30	30	CGEC	
N#CCCN(CCc1ccccn1)C(=O)Nc1ccccc1	4307709	JGSQKQKNHWKCTE-UHFFFAOYSA-N	294.358	3.072	30	30	CGEC	
CCCCCCCCCCCCN1CC(=O)N=C1N	111903183	KVCDEHQTTHXOFJ-UHFFFAOYSA-N	267.417	3.064	30	30	CGEC	
O=C(On1ccccc1=S)C12CC3CC(CC(C3)C1)C2	31291520	YIMPISJHYISTET-UHFFFAOYSA-N	289.400	3.389	30	30	CGEC	
O=C(OCc1ccccc1)N1CCC[C@H](CCS)C1	95079020	OADJCBVTQYYKKX-CYBMUJFWSA-N	279.405	3.355	30	30	CGEC	
CC1SCC(=NOCc2ccccc2)CS1	141639	WOJJVFVWTVAQSV-UHFFFAOYSA-N	253.392	3.385	30	30	CGEC	
CCc1cccc([B-](OC(C)C)(OC(C)C)OC(C)C)n1	521399010	IOGLPYPOVRJHQZ-UHFFFAOYSA-N	294.224	3.065	30	30	CGEC	
Cc1ccc(S(=O)(=O)OCCCCCN=[N+]=[N-])cc1	146189777	YRCBZIBQKNHADI-UHFFFAOYSA-N	283.353	3.181	30	30	CGEC	
C=CCn1c(SC)nnc1-c1ccc2ncccc2c1	171482	XLWOIYPFTPVDAA-UHFFFAOYSA-N	282.372	3.401	30	30	CGEC	
CCCCOc1ccc([C@H](CCC)C(=O)NO)cc1	138553425	XQTREDVXSGVXPT-AWEZNQCLSA-N	265.353	3.255	30	30	CGEC	
C#CCN1C(=O)C(=Nc2ccc(F)cc2F)c2ccccc21	254740838	INCACWAFLAJJMC-UHFFFAOYSA-N	296.276	3.065	30	30	CGEC	
CC1(C)OB(C[C@H]2CC(=O)C23CC(F)(F)C3)OC1(C)C	2265385263	YDRXDXPBJLMODF-SECBINFHSA-N	286.127	3.083	30	30	CGEC	
C=CCN1N=C(C=Cc2ccc(C)cc2)CCC1=O	2265276197	OLNUVUWYKHXCQP-UHFFFAOYSA-N	254.333	3.173	30	30	CGEC	
COC(=O)c1ccc(N=Cc2ccccc2O)c(F)c1	254429552	YFWMPZIAIBOEFT-UHFFFAOYSA-N	273.263	3.069	30	30	CGEC	
COc1ccc([C@H]2C[C@H]2C(=NO)c2ccccn2)cc1	254815312	OJGRNFVPEVPBEU-ZIAGYGMSSA-N	268.316	3.072	30	30	CGEC	
CN(C)c1ccc(/C=N/c2ccc3c(c2)OCO3)cc1	71125	IFHBANQKWMVOOX-LICLKQGHSA-N	268.316	3.232	30	30	CGEC	
C/N=C(\S)[C@@]1(c2cccc(C)n2)CCCS1	436	JRVSNBBSEDNJQG-LBPRGKRZSA-N	252.408	3.070	30	30	CGEC	in-man
CS/C(=N\C#N)SCSc1nc(C)cc(C)n1	4290369	XFILWIUYFBQEOA-ZRDIBKRKSA-N	284.435	3.076	30	30	CGEC	
C=CCc1c(C)nc(-c2ccc(F)c(Cl)c2)[nH]c1=O	17968631	QFXYHOORQFPEGM-UHFFFAOYSA-N	278.714	3.266	30	30	CGEC	
COc1ccccc1C=NOC(=O)c1ccc(C)cc1	254346205	CEACXEGKAABAGA-UHFFFAOYSA-N	269.300	3.195	30	30	CGEC	
CCOC(=O)c1cc(C(C)(C)C)nc(SC)c1C#N	75771	DCKVHMFDVYTFKT-UHFFFAOYSA-N	278.377	3.149	30	30	CGEC	
CC(=NNc1cccc2cccnc12)c1ccc[nH]1	254815642	AYVPZCJGSHVNNA-UHFFFAOYSA-N	250.305	3.399	30	30	CGEC	
N#C[C@H](c1ccc(Cl)cc1)c1n[nH]c(=O)c2ccccc12	95932293	YLLNBMOYOCKJFI-CQSZACIVSA-N	295.729	3.232	30	30	CGEC	
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C/C=C(/C)CC[C@@H]12	85854157	XENYZNVJFQEFDC-ABZLBRGFSA-N	290.359	3.092	30	30	CGEC	
Clc1cc(Br)ccc1/N=C1\NCCS1	13835943	FUZPZXMSQDNXLF-UHFFFAOYSA-N	291.601	3.426	30	30	CGEC	
COc1cc(C(C)=NO)ccc1OCc1ccccc1	390752154	DPQDPRNUDZTVRI-UHFFFAOYSA-N	271.316	3.472	30	30	CGEC	
COC(=O)C1=CC[C@H]([C@H](C)CC(=O)C=C(C)C)CC1	4098258	DEMNMQDWPCIOLA-OLZOCXBDSA-N	264.365	3.447	30	30	CGEC	biogenic,in-vitro
CC(=O)c1ccc(Oc2c(C#N)cccc2C#N)cc1	143090	NJPVUPKEVFIXSD-UHFFFAOYSA-N	262.268	3.425	30	30	CGEC	
C=CC[C@H]1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O	104860	FTEYOCFCTFSLGJ-LBPRGKRZSA-N	271.360	3.440	30	30	CGEC	
CON=CC(C#N)=NNc1ccc(Oc2ccccc2)cc1	254739623	RAGUCMXTDTVKBX-UHFFFAOYSA-N	294.314	3.403	30	30	CGEC	
CC(C)(C)C(=O)O/N=C(\N)Cc1cccc2ccccc12	4392908	JDTYTOPRWQKSGH-UHFFFAOYSA-N	284.359	3.244	30	30	CGEC	
COc1ccc(Oc2ccc(C#N)cc2[N+](=O)[O-])cc1	120292	BFKZUEKKOGPJOJ-UHFFFAOYSA-N	270.244	3.267	30	30	CGEC	
CCCCCCC1=CC(=O)CC[C@H]1C(=O)OCC	33610846	VAFVKZPVSZARCO-CQSZACIVSA-N	252.354	3.425	30	30	CGEC	
CCCCCCCCCC(=O)OCC(CC)(CO)CO	111882694	WRVVCBZDSPNHLD-UHFFFAOYSA-N	288.428	3.051	30	30	CGEC	
CSc1nc(SC)c(C#N)c(-c2ccco2)n1	95058	SDIQXKSIQPZHRF-UHFFFAOYSA-N	263.347	3.052	30	30	CGEC	
C/C=C/C(=O)C1=C(C)C[C@@H](OC(C)=O)CC1(C)C	95761160	DXCWYEWUFIWPQN-NNNHXZLVSA-N	250.338	3.200	30	30	CGEC	
C=CCOc1cc(C=O)cc(OCC=C)c1Br	15043177	FAFGQBFMXDDPSY-UHFFFAOYSA-N	297.148	3.391	30	30	CGEC	
N#Cc1cc(F)cc(C(F)(F)F)c1Br	575690054	SVCGEVSTXQPKQC-UHFFFAOYSA-N	268.007	3.479	30	30	CGEC	
O=C1C=C2CC[C@@H]3C(=C2CC1)CC[C@@H]1[C@H](O)CC[C@H]31	504786597	WJMRWIKIHXHRJA-WCXIOVBPSA-N	258.361	3.163	30	30	CGEC	
C=CCCCCC[C@@H]1O[C@@H]1[C@H](O)C#CC#CCCC	5819553	NLFJDDYYSDVHFW-IXDOHACOSA-N	260.377	3.058	30	30	CGEC	biogenic,in-vitro
N#Cc1cccc(C[C@@H](N)c2nc3ccccc3s2)c1	37239187	GKVXJVHOAUALOA-CYBMUJFWSA-N	279.368	3.410	30	30	CGEC	
COc1ccc(CC/N=C/c2ccccc2O)cc1OC	100291627	ASARVGFHKPGWSZ-LDADJPATSA-N	285.343	3.071	30	30	CGEC	
[O-][N+](=Cc1ccncc1)Cc1ccc2ccccc2c1	2265279557	RAVQNTBGGQIOIC-UHFFFAOYSA-N	262.312	3.364	30	30	CGEC	
Cc1c(C#N)ccc2c1CCN(C(=O)OC(C)(C)C)C2	95803948	JNDWCLSAAIVQBG-UHFFFAOYSA-N	272.348	3.160	30	30	CGEC	
CN(C)/C=C/C(=O)c1cc(-c2ccc(Cl)cc2)no1	124012	JQKZCPPDGMWLRP-BQYQJAHWSA-N	276.723	3.253	30	30	CGEC	
CC1(C)OB(Cc2ccc(F)c(F)c2)OC1(C)C	685946602	UAERIIDRDGNRQX-UHFFFAOYSA-N	254.085	3.139	30	30	CGEC	
N#Cc1cnc(-c2ccncc2)nc1-c1cccs1	140342	QZCSPGHHJUJKEH-UHFFFAOYSA-N	264.313	3.139	30	30	CGEC	
Cc1ccc(-n2cc(C#N)c(C(=O)c3cccs3)n2)cc1	159264	JYYDVIZADFXYIF-UHFFFAOYSA-N	293.351	3.345	30	30	CGEC	
Cc1c(C(=O)N=CN(C)C)sc(C#N)c1-c1ccccc1	254792260	YZZTULFMTCOHDQ-UHFFFAOYSA-N	297.383	3.325	30	30	CGEC	
N#Cc1c(O)nsc1Nc1ccc(Cl)cc1	15924360	FTFJWXKUFGYKLO-UHFFFAOYSA-N	251.698	3.117	30	30	CGEC	
CN(C)C=CC(=O)c1ncc(C(F)(F)F)cc1Cl	2265270010	RGCJSYSZVRNNLN-UHFFFAOYSA-N	278.661	3.012	30	30	CGEC	
CC(=O)c1ccc(C#CCOC(=O)c2cccs2)s1	3137760	OQLRCPPIILGNIT-UHFFFAOYSA-N	290.365	3.221	30	30	CGEC	
CC(C)(C)N1C(=O)CC(=NO)C[C@@H]1C=Cc1ccccc1	2265279178	AMAVFPPTRZCOSJ-HNNXBMFYSA-N	286.375	3.320	30	30	CGEC	
N#C/C(=N\Nc1cccc(Cl)c1)C(=O)c1ccco1	138924	JVXJSSDCYGXNLP-GZTJUZNOSA-N	273.679	3.107	30	30	CGEC	
COC(C)(C)CCC1=CC(=O)/C(=C(\O)CC(C)C)C1=O	100070252	PJLCKPSOUPNENR-WYMLVPIESA-N	280.364	3.128	30	30	CGEC	
Cc1ccc(N/N=C(\C#N)C(=O)c2ccsc2)cc1	108577	FAESRNPQGKJMLG-GHRIWEEISA-N	269.329	3.231	30	30	CGEC	
N#CCSc1nccc(C=Cc2ccccc2)n1	2265270107	WYLMOHICHVYEPF-UHFFFAOYSA-N	253.330	3.263	30	30	CGEC	
N#C[C@H](C(=O)c1cc2c(o1)CCCC2)c1cccnc1	2265384485	KOZMIEBXTZFJQW-ZDUSSCGKSA-N	266.300	3.043	30	30	CGEC	
CC(C)(C)Sc1ccc(C=NO)cc1[N+](=O)[O-]	254397024	MYBOQGPFOAQQJY-UHFFFAOYSA-N	254.311	3.294	30	30	CGEC	
N#Cc1cccc(COc2ccc([N+](=O)[O-])cc2)c1	166052	QJBISNRYINPLCZ-UHFFFAOYSA-N	254.245	3.045	30	30	CGEC	
CC(=NOCc1ccccc1)c1sc2ncnn2c1C	254380415	CLHRTWULOJJUPC-UHFFFAOYSA-N	286.360	3.040	30	30	CGEC	
C/C(=N\OC(=O)c1ccc(Cl)cc1)c1cc[nH]c1	12339299	HYPGPDLKJQYQDM-CXUHLZMHSA-N	262.696	3.249	30	30	CGEC	
C=C(C)C(=O)OCCC[Si](C)(C)N(CC)CC	195767190	NCAKYDUZOGYDRH-UHFFFAOYSA-N	257.450	3.043	30	30	CGEC	
O=C1/C(=C\c2ccc(C(F)(F)F)cc2)N2CCC1CC2	12368677	GCWSHHGVZLJEMR-UKTHLTGXSA-N	281.277	3.341	30	30	CGEC	
Cn1/c(=N\N=C2CCCCC2)sc2ccccc21	4336800	QSALWTVXOVFTPV-JQIJEIRASA-N	259.378	3.461	30	30	CGEC	
CSc1ccc(/C=C2\C(=O)C3CCN2CC3)cc1	38167314	CJNVLMXWSDCCHR-GXDHUFHOSA-N	259.374	3.044	30	30	CGEC	
N#C[C@@H](C(=O)c1cccnc1)c1ccccc1Cl	44268087	VQEZQDAGLIYQHN-GFCCVEGCSA-N	256.692	3.225	30	30	CGEC	
CC(C)Cc1ccc([C@]2(C)O[C@@H]2C(=O)OC(C)C)cc1	5760168	CVDNLNHDGFLFBI-WBVHZDCISA-N	276.376	3.451	30	30	CGEC	
FC1(F)C2C(F)(F)C(F)(F)C1C(F)(F)C2(F)F	136111722	FBLGJTGCCMIMJP-UHFFFAOYSA-N	276.073	3.423	30	30	CGEC	
N#C[C@@H](C(=O)c1cc2c(o1)CCCC2)c1cccnc1	2265384484	KOZMIEBXTZFJQW-CYBMUJFWSA-N	266.300	3.043	30	30	CGEC	
CCOC(=O)[C@@]1(C#N)C[C@H]1c1ccc(Br)cc1	95616836	GITKMPNCZJGOCJ-WCQYABFASA-N	294.148	3.009	30	30	CGEC	
COc1ccc(NC(=S)N/N=C/c2ccc(C)cc2)cc1	72315	PWVMQUBSUIMEGX-GZTJUZNOSA-N	299.399	3.324	30	30	CGEC	
C[C@@H]1CN([C@H](C#N)c2c(F)cccc2Cl)C[C@@H](C)O1	13463887	UOCKKCZEJIIUNV-GIPNMCIBSA-N	282.746	3.153	30	30	CGEC	
COc1ccc(C(=O)C=Cc2ccc(O)cc2)cc1	2265228150	WSEGRADBFAKNHQ-UHFFFAOYSA-N	254.285	3.297	30	30	CGEC	
N#Cc1cc(Br)cc(CC(F)(F)F)c1	263620214	ZYRQGKMIRORASX-UHFFFAOYSA-N	264.044	3.426	30	30	CGEC	
COc1ccc(/N=C(\S)Nc2cccc(C)n2)cc1	5931285	FJBXOQUCCBQUIY-UHFFFAOYSA-N	273.361	3.428	30	30	CGEC	
C[C@H]1CN([C@H](C#N)c2c(F)cccc2Cl)C[C@@H](C)O1	20413031	UOCKKCZEJIIUNV-GBIKHYSHSA-N	282.746	3.153	30	30	CGEC	
CCCCCCCc1c(COC)[nH]c(=S)[nH]c1=O	3134155	KJJJBZCKCUDQII-UHFFFAOYSA-N	270.398	3.092	30	30	CGEC	
N#Cc1c(F)ccc(NC(=O)Nc2ccccc2)c1F	140852	OMNULNJUFCYZIK-UHFFFAOYSA-N	273.242	3.480	30	30	CGEC	
COc1cc(C#N)c([N+](=O)[O-])cc1OCc1ccccc1	38219428	FHPJHVXZWXYWJD-UHFFFAOYSA-N	284.271	3.054	30	30	CGEC	
N#Cc1cc(Br)c(Br)s1	84194060	HHCOJWYOPASKTG-UHFFFAOYSA-N	266.945	3.145	30	30	CGEC	
COc1ccc2oc(C)c([C@H](C)N(O)C(C)=O)c2c1	39133539	GOCCIECGJNXUOR-QMMMGPOBSA-N	263.293	3.049	30	30	CGEC	
C#CC(CC)(CC)NC(=O)Nc1cnccc1C(F)(F)F	77415	QVYOSIJWPMZDIW-UHFFFAOYSA-N	299.296	3.414	30	30	CGEC	
Cc1c(N2[C@H]3CC[C@H]2CC(C)(O)C3)ccc(C#N)c1Cl	137037470	OUEODVPKPRQETQ-STQMWFEESA-N	290.794	3.402	30	30	CGEC	
CCOC(=O)[C@@H](C#N)Cc1c(C)c(C)c(C)c(C)c1C	137756	XHZUMSSYHRIHJQ-OAHLLOKOSA-N	273.376	3.474	30	30	CGEC	
COc1cc(/C=N\c2ccccc2)cc(OC)c1OC	18032395	JJPMRGWGWAUSRL-BOPFTXTBSA-N	271.316	3.463	30	30	CGEC	
O=C1C=Cc2ccccc2C1=NNc1ccc(F)cc1	252428529	JVWFIVNMRIMUDD-UHFFFAOYSA-N	266.275	3.238	30	30	CGEC	
N#Cc1ccc(C(=O)c2cc3cc([N+](=O)[O-])ccc3o2)cc1	83709	DQHAIMDCVLXBIR-UHFFFAOYSA-N	292.250	3.444	30	30	CGEC	
CC1=CC(=O)C([C@@H](C)CCCC(C)C)=C(O)C1=O	60093979	LVIYJPUFTCELQM-JTQLQIEISA-N	250.338	3.359	30	30	CGEC	
C/C(=N\OC(=O)c1ccccc1)c1ccc([N+](=O)[O-])cc1	4697310	BDTZLMODDPNKDZ-LFIBNONCSA-N	284.271	3.176	30	30	CGEC	
N#Cc1ccc(Sc2ccccn2)c([N+](=O)[O-])c1	140330	NDPXYMHLKZRGIS-UHFFFAOYSA-N	257.274	3.013	30	30	CGEC	
CC(C)N(CCC#N)C(=O)Nc1ccccc1Cl	4325265	FJAZTOXPGPBDJG-UHFFFAOYSA-N	265.744	3.496	30	30	CGEC	
Cc1cccc(NC(=S)N/N=C/c2ccc(F)cc2)c1	69359	MMBJVDQUZFDSAC-LICLKQGHSA-N	287.363	3.455	30	30	CGEC	
N#Cc1ccc(N2[C@H]3CC[C@H]2CC(O)C3)c2ccccc12	101195414	ATKWLNSCJYLXPF-KBPBESRZSA-N	278.355	3.204	30	30	CGEC	
COc1ccc(C/N=C/c2ccc(OC)c(OC)c2)cc1	110875	NUGALKAGQVWBQH-LDADJPATSA-N	285.343	3.332	30	30	CGEC	
CCCCCCCC/C=C/[C@@H](CC(=O)O)C(=O)O	103835770	HLOQHECIPXZHSX-VMPCVLLUSA-N	256.342	3.469	30	30	CGEC	
N#Cc1c(Br)cnn1Cc1cccc(Cl)c1	78546	VZTJTRHYSFDEKV-UHFFFAOYSA-N	296.555	3.219	30	30	CGEC	
N#Cc1ccc(CNC(=O)c2ccc(Cl)cc2)cc1	137778	SJYZMSRTXCAPMR-UHFFFAOYSA-N	270.719	3.142	30	30	CGEC	
COc1ccc(-c2csc([S@@](C)=O)c2C#N)cc1	8637190	GVQYVNGDGQNXJN-SFHVURJKSA-N	277.370	3.033	30	30	CGEC	
C=C(C)[C@]12CCCC[C@@H]1N[C@H](c1ccc([N+](=O)[O-])cc1)O2	725712211	FFQSTCCQNUGUPC-HRCADAONSA-N	288.347	3.471	30	30	CGEC	
N#CCCSc1ccccc1N1C(=O)CSC1=S	4377249	NGNPTBIGQDLLGM-UHFFFAOYSA-N	294.426	3.057	30	30	CGEC	
CC(=NO)c1cc2c(cc1N1Cc3ccccc3C1)OCO2	254498166	OPFDEZJYHWKNJL-UHFFFAOYSA-N	296.326	3.134	30	30	CGEC	
CN(C)/C=N/C1=C(c2ccccc2)C(=O)c2ccccc21	4323267	MVUPAJKHBCPBAV-XDHOZWIPSA-N	276.339	3.341	30	30	CGEC	
CC(C)(C)Oc1cc(Br)ccc1C#N	96330753	DEUDSHKZCLMFSK-UHFFFAOYSA-N	254.127	3.498	30	30	CGEC	
CCON=C1C(=O)N(c2ccccc2)c2ccccc21	254500595	ZSJNAPVANVAVCH-UHFFFAOYSA-N	266.300	3.106	30	30	CGEC	
CC1(C)OB(CCc2ccc(F)cc2)OC1(C)C	196023576	PGTWKGNGGMDHAG-UHFFFAOYSA-N	250.122	3.460	30	30	CGEC	
CC(C)(C)N1C(=O)CC(=NO)C[C@H]1C=Cc1ccccc1	2265279179	AMAVFPPTRZCOSJ-OAHLLOKOSA-N	286.375	3.320	30	30	CGEC	
O=C1CC[C@H](c2ccccc2)C(=O)/C1=C\Nc1cccnc1	100217365	UOURICLXARIUSZ-WMJYUBJYSA-N	292.338	3.093	30	30	CGEC	
N/N=C(/S)NC1CCCCCCCCCCC1	13658944	KTGYYSZJKYLPNK-UHFFFAOYSA-N	257.447	3.409	30	30	CGEC	
CN(C)/C=C/C(=O)c1ccc(C#Cc2ccccc2)s1	169850	LHIWINZJOBAWDY-OUKQBFOZSA-N	281.380	3.406	30	30	CGEC	
Cc1ccc(N/N=C(\C#N)c2ccccn2)cc1Cl	4371351	BETBCMVDWQOEDL-XMHGGMMESA-N	270.723	3.383	30	30	CGEC	
Cc1ccc(O)c(C(=O)C=C(O)c2ccccc2)c1	2265369652	ZASTWHQKQOPCMA-UHFFFAOYSA-N	254.285	3.482	30	30	CGEC	
CN(C)C=NC(=S)Nc1cc(Cl)cc(Cl)c1	254381279	JXKJORGRWDBNPP-UHFFFAOYSA-N	276.192	3.280	30	30	CGEC	
CC(=O)O[C@H](C)/C=C/[C@H]1C(C)=CC(=O)CC1(C)C	38636307	HTJRTNBBUDUZOP-GULGNGMXSA-N	250.338	3.056	30	30	CGEC	
COc1ccc(/C=N/Nc2ncnc3scc(C)c23)cc1	4324055	JRTWTFGTGWBXMF-CNHKJKLMSA-N	298.371	3.454	30	30	CGEC	
COC(=O)c1cccc(/C=C/B2OC(C)(C)C(C)(C)O2)c1	310001981	FKXCEOGWCSWZGQ-MDZDMXLPSA-N	288.152	3.118	30	30	CGEC	
COc1ccc2cc(Br)cc(C#N)c2c1	90562873	GRKYKMLRLISEPI-UHFFFAOYSA-N	262.106	3.483	30	30	CGEC	
CC(C)(C)C(=O)[C@@H](C#N)C(=O)Nc1ccc(Cl)cc1	142483	OXRYYZVJHFXCNS-LLVKDONJSA-N	278.739	3.033	30	30	CGEC	
Cc1[nH]c(=O)c(C#N)cc1-c1csc(-c2ccccc2)n1	3118378	UJXSTLXCNHTTRQ-UHFFFAOYSA-N	293.351	3.346	30	30	CGEC	
O=C(ON=C1CCCc2occc21)c1ccc(F)cc1	254853197	FBJFPAFRLYRXIX-UHFFFAOYSA-N	273.263	3.316	30	30	CGEC	
CCOC(=O)c1c(C)n[nH]c1/N=C/c1ccccc1Cl	164211	FOXMIJIOVXHPRS-LZYBPNLTSA-N	291.738	3.299	30	30	CGEC	
CC1(C)CCC(CC=O)(NC(=O)OC(C)(C)C)CC1	616568030	ALDPPIIYOVJGPY-UHFFFAOYSA-N	269.385	3.439	30	30	CGEC	
C#C[C@](C)(CC)OC(=O)NC(=O)c1c(F)cccc1Cl	2161444	XPGREMAKFZMOLC-CQSZACIVSA-N	297.713	3.147	30	30	CGEC	
CC(=NOc1nc(C)cc(C)n1)c1ccc(F)cc1	254828429	NDEPRKWVQUHYJN-UHFFFAOYSA-N	259.284	3.036	30	30	CGEC	
Cc1nc(-c2ccccc2)sc1C(=O)C=CN(C)C	2265271907	DHWFFTPILWMKHY-UHFFFAOYSA-N	272.373	3.377	30	30	CGEC	
C(=N/c1ccc(-c2csnn2)cc1)\c1cccnc1	106677	GEQBNEIINCDBSV-CXUHLZMHSA-N	266.329	3.351	30	30	CGEC	
CCOC(=O)O/N=C(/C(=O)c1ccccc1)c1ccccc1	2166389	OCLNYWSLIPQUJX-OBGWFSINSA-N	297.310	3.447	30	30	CGEC	
N#Cc1cc(C(F)(F)F)c(Br)cc1F	575688715	NZXPDWUPGAOTTQ-UHFFFAOYSA-N	268.007	3.479	30	30	CGEC	
CC(C)CC[C@](C)(O)C#C[C@](C)(O)CCC(C)C	5759171	RHRRUYIZUBAQTQ-IYBDPMFKSA-N	254.414	3.364	30	30	CGEC	
FC(F)(F)c1cccc(NN=C2CCSCC2)n1	126960	LHCQLFFFCVDFOU-UHFFFAOYSA-N	275.299	3.395	30	30	CGEC	
C=C(C)[C@]12CCCC[C@@H]1N[C@@H](c1ccc([N+](=O)[O-])cc1)O2	725712209	FFQSTCCQNUGUPC-ARFHVFGLSA-N	288.347	3.471	30	30	CGEC	
FC(F)(F)c1n[nH]c(C(F)(F)F)c1C(F)(F)F	100593720	FTPCKDUEVYSIIY-UHFFFAOYSA-N	272.070	3.466	30	30	CGEC	
CCOC(=O)[C@H](C#N)Cc1c(C)c(C)c(C)c(C)c1C	137754	XHZUMSSYHRIHJQ-HNNXBMFYSA-N	273.376	3.474	30	30	CGEC	
N#Cc1cc2c(I)cccc2s1	142231282	PVICCCOSQWOXBE-UHFFFAOYSA-N	285.109	3.378	30	30	CGEC	
CCON=C(C)c1ccc(Oc2cnccn2)cc1	254845275	ALQZOXSNCLFPJW-UHFFFAOYSA-N	257.293	3.029	30	30	CGEC	
FC(F)(F)c1ccnc(NCC/N=C/c2ccccc2)n1	3467514	SNACNJDVJPGZMT-VCHYOVAHSA-N	294.280	3.026	30	30	CGEC	
C=CCCN1C(=O)CN=C(c2ccccc2)c2ccccc21	3138546	MCNMQKWTHDFDLU-UHFFFAOYSA-N	290.366	3.447	30	30	CGEC	
N#Cc1cccc(Cn2cc(C(=O)O)c3ccccc32)c1	20074535	GTVDQAHUCUCTKQ-UHFFFAOYSA-N	276.295	3.259	30	30	CGEC	
COc1ccc(O)c(C=Nc2ccccc2C#N)c1	254623156	HJFUDBRMWQQGRP-UHFFFAOYSA-N	252.273	3.023	30	30	CGEC	
N#Cc1c(F)cc(OC(=O)c2ccccc2)cc1F	201072818	ZJNNDDWLGWFHPE-UHFFFAOYSA-N	259.211	3.056	30	30	CGEC	
N#Cc1ccc(OC(=O)c2ccc(Cl)cc2)cc1	73377	PGPBOUBXPMLQLM-UHFFFAOYSA-N	257.676	3.431	30	30	CGEC	
CC(C)(C)OC(=O)N1CC(C)(B2OC(C)(C)C(C)(C)O2)C1	2265384895	FKAZISMLEIWCES-UHFFFAOYSA-N	297.204	3.090	30	30	CGEC	
CCCCCC(=O)/C=C/I	38294508	LRJFQILVAYLBBP-VOTSOKGWSA-N	252.095	3.085	30	30	CGEC	
COC(=O)[C@H](CC=O)c1ccc(OCc2ccccc2)cc1	35929150	ANNFUQJVOWDOJC-QGZVFWFLSA-N	298.338	3.111	30	30	CGEC	
CC(=O)Nc1sc2c(c1C#N)CCc1ccccc1-2	164184	ASFXUXMDVBIAAX-UHFFFAOYSA-N	268.341	3.344	30	30	CGEC	
Cc1ccccc1CO/N=C\c1n[nH]cc1Br	20458691	MPLACVPYQFZLDY-CHHVJCJISA-N	294.152	3.031	30	30	CGEC	
N#Cc1sccc1CS(=O)(=O)c1ccc(Cl)cc1	107584	SRFCXARXGNGYMD-UHFFFAOYSA-N	297.788	3.247	30	30	CGEC	
N#CCc1nc(-c2ccc(OC(F)F)cc2)cs1	114086	UOCIRZLCKLFISF-UHFFFAOYSA-N	266.272	3.478	30	30	CGEC	
CC(C)ON=C1C(=O)N(c2ccccc2)c2ccccc21	263622125	JSAJIROAWKWGOB-UHFFFAOYSA-N	280.327	3.494	30	30	CGEC	
N#Cc1cc(Br)cnc1OCC1CCCC1	211559771	ZENAXRMCLNVLIO-UHFFFAOYSA-N	281.153	3.285	30	30	CGEC	
CC(=O)[C@@](C)(C#C[C@](C)(O)C1CCCC1)C(C)C	205037652	HKCYXBKYNIYWDO-HOTGVXAUSA-N	250.382	3.182	30	30	CGEC	
CC(=O)Nc1ccc(C)cc1/N=C/c1ccc2c(c1)OCO2	67032	WHALQPFPNXPESQ-GIJQJNRQSA-N	296.326	3.433	30	30	CGEC	
Oc1ccc(Br)cc1/C=N/Cc1ccncc1	98028	BZCJALRWDHLHHV-CXUHLZMHSA-N	291.148	3.169	30	30	CGEC	
N#Cc1ccsc1N=Cc1ccc([N+](=O)[O-])cc1	254457438	LAOYSIRJMBDWMG-UHFFFAOYSA-N	257.274	3.279	30	30	CGEC	
CC(=O)Nc1ccc(C)cc1/N=C/c1ccncc1	67037	PSEXBOJCINOZGC-LICLKQGHSA-N	253.305	3.099	30	30	CGEC	
C=C[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](N)c1ccnc2ccccc12	138859698	ILZIKKYERYJBJZ-GTYSZEQSSA-N	293.414	3.131	30	30	CGEC	
Nc1ccc(C#Cc2ccc(Br)cc2)cc1	96332267	BQNFKUROBGSULC-UHFFFAOYSA-N	272.145	3.431	30	30	CGEC	
Cc1sc(N)c(C#N)c1-c1ccc([N+](=O)[O-])cc1	35924161	JZNUVJNIILMXRI-UHFFFAOYSA-N	259.290	3.086	30	30	CGEC	
CC(=O)ON(OCc1ccc(C)cc1)C(=O)c1ccccc1	33639447	XJTLBCYOAYUFSH-UHFFFAOYSA-N	299.326	3.047	30	30	CGEC	
CCCCCCCCCCCC[N+](C)(C)CC(O)O	103832436	QYYHTTVTBSVZDJ-UHFFFAOYSA-N	274.469	3.294	30	30	CGEC	
CN(C)C=NC(=S)Nc1ccc(Cl)cc1Cl	15923909	UYENJAXHESREGH-UHFFFAOYSA-N	276.192	3.280	30	30	CGEC	
O=C(O/N=C1\CCc2ccccc21)c1cccc(F)c1	79813	FSUGMHVOMUBFEG-OBGWFSINSA-N	269.275	3.333	30	30	CGEC	
O=[N+]([O-])c1ccc(NN=CC2CCCC2)c([N+](=O)[O-])c1	741836522	BRMLQGMMAHRIMB-UHFFFAOYSA-N	278.268	3.091	30	30	CGEC	
C=C(C)C(=O)OC1CC(C)(C)N(Cl)C(C)(C)C1	65739378	HEVKFRBDENHXII-UHFFFAOYSA-N	259.777	3.281	30	30	CGEC	in-vitro
C=CCSc1ncc(C=NO)n1Cc1ccccc1	254573170	OAGCELAMZYSRFG-UHFFFAOYSA-N	273.361	3.018	30	30	CGEC	
C[C@@H](Oc1ccc(C(C)(C)C)cc1)C(=O)C=CN(C)C	2265269998	OIWYDLVSLDMSAD-CYBMUJFWSA-N	275.392	3.396	30	30	CGEC	
CON=C(C)c1ncc(C(F)(F)F)cc1N1CCCC1	254746613	WXGJXPMUDQACND-UHFFFAOYSA-N	287.285	3.071	30	30	CGEC	
C=C(Nc1nc(N=[N+]=[N-])nc2nc[nH]c12)c1ccccc1	263583869	CYACHKUVMPBNOQ-UHFFFAOYSA-N	278.279	3.378	30	30	CGEC	
O=C1C=C2CC[C@@H]3C(=C2CC1)CC[C@@H]1[C@@H](O)CC[C@H]31	504786555	WJMRWIKIHXHRJA-NCOADZHNSA-N	258.361	3.163	30	30	CGEC	
O=C(OCc1ccccc1)N1CCCC[C@@H]1CS	888084817	YZVVSODLRUZAMO-CYBMUJFWSA-N	265.378	3.108	30	30	CGEC	
ON=Cc1ccn(-c2ccc(Br)cc2)c1	254316590	JOABHPBLGYAXBE-UHFFFAOYSA-N	265.110	3.048	30	30	CGEC	
COc1ccc(C(=O)C=Cc2ccc3c(c2)OCO3)cc1	2265230098	LBZPKCQXIJFJKS-UHFFFAOYSA-N	282.295	3.320	30	30	CGEC	
CC(=NO)c1cccc(N2Cc3ccccc3C2)c1	254838665	LABPTVBJROJJKY-UHFFFAOYSA-N	252.317	3.405	30	30	CGEC	
FC1(F)C(F)(F)[C@@]2(F)[C@@]1(F)[C@]1(F)CC=CC[C@@]12F	137559628	DDSRYTILPPTKDF-YWIQKCBGSA-N	278.142	3.467	30	30	CGEC	
Cc1ccc(C)n1-c1ccc(C(=O)C=CN(C)C)cc1	2265271900	CHCSATNMODJHKX-UHFFFAOYSA-N	268.360	3.352	30	30	CGEC	
COC(=O)C1CCC2(CC1)C[C@H]2B1OC(C)(C)C(C)(C)O1	725354597	ZWLZTABCWKLGJG-BWBHSNQOSA-N	294.200	3.202	30	30	CGEC	
C#Cc1cccc(NC(=O)NC(=O)c2ccccc2Cl)c1	167030	TUCBFCKMWRPFRU-UHFFFAOYSA-N	298.729	3.283	30	30	CGEC	
O=C1CCN(Cc2ccccc2)C=C1c1cccc(O)c1	44137654	JHXUBGDRHLWEPE-UHFFFAOYSA-N	279.339	3.208	30	30	CGEC	
CCOC(=O)/C(C)=N/Nc1ccc(C(F)(F)F)cc1	170863	UUCJKPFJLNKAFJ-LZYBPNLTSA-N	274.242	3.056	30	30	CGEC	
C=CC[C@@H]1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O	100384472	DNMNTFCGEBPWEO-SECBINFHSA-N	283.249	3.161	30	30	CGEC	
CC/N=C(/S)Nc1sc2c(c1C#N)CC[C@H](C)C2	13658339	JSCCPKMIHIFMSB-QMMMGPOBSA-N	279.434	3.462	30	30	CGEC	
Cc1ccc(/C=N/Nc2ncnc3sccc23)cc1	4324094	KYDLHBZKLSPILL-CAOOACKPSA-N	268.345	3.446	30	30	CGEC	
COc1ccc(C(=O)/C=C/S/C(=N\C#N)SC)cc1	16216131	VFJOWVMRXRBZPA-FZICUBIDSA-N	292.385	3.325	30	30	CGEC	
CCC1([C@H](C#N)c2ccc(Cl)cc2)OCCO1	33986619	YZCAFLAEZJEYSA-GFCCVEGCSA-N	251.713	3.100	30	30	CGEC	in-vitro
CN1C(=O)/C(=N\c2ccc(Cl)cc2)c2ccccc21	159038	CQBZFOMAFAKBPU-VKAVYKQESA-N	270.719	3.437	30	30	CGEC	
SCCNCCCCCCOc1ccccc1	96328039	KXQLSJSPXUWUIP-UHFFFAOYSA-N	253.411	3.145	30	30	CGEC	
CCOC(=O)[C@@]1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1	203565530	ORRLWTVWCZOQJG-INIZCTEOSA-N	294.200	3.298	30	30	CGEC	
O=C(CC=NO)Nc1ccc(Oc2ccccc2)cc1	884969532	AZQDJUFJDDWQLR-UHFFFAOYSA-N	270.288	3.268	30	30	CGEC	
CC(C)(C)OC(=O)NCCc1c[nH]c2ccc(C#N)cc12	38922334	ZQPAILDMANGQJU-UHFFFAOYSA-N	285.347	3.107	30	30	CGEC	
S=C(N/N=C/C=C/c1ccccc1)N[C@@H]1C[C@H]2CC[C@H]1C2	105391453	DVGSPFCAJAEAFV-NXGGWFQNSA-N	299.443	3.338	30	30	CGEC	
C=C[C@@H](CCCCCC(=O)O)NC(=O)OC(C)(C)C	2265343827	SWRPMMVWKHPBDT-NSHDSACASA-N	271.357	3.101	30	30	CGEC	
Cn1c2ccccc2n2c(=O)cc(-c3ccccc3)c(C#N)c12	156940	QEKLWKPGHRKLOG-UHFFFAOYSA-N	299.333	3.330	30	30	CGEC	
N#C[C@H](C(=O)c1cccnc1)c1ccccc1Cl	44268091	VQEZQDAGLIYQHN-LBPRGKRZSA-N	256.692	3.225	30	30	CGEC	
CC(=O)O[C@@H](C)/C=C/[C@@H]1C(C)=CC(=O)CC1(C)C	135975795	HTJRTNBBUDUZOP-JUONBAAVSA-N	250.338	3.056	30	30	CGEC	
CC(C)c1c(Cl)nc2c(C#N)cnn2c1Cl	71476345	NCBAYMMSPQYNTG-UHFFFAOYSA-N	255.108	3.031	30	30	CGEC	
CN(C)/C=N/c1ccc(Oc2cncc(Cl)c2)nc1	4300543	IHKFJJZYXXRTJP-RQZCQDPDSA-N	276.727	3.144	30	30	CGEC	
CC[C@H](C#N)C(O)(c1ccccc1)c1ccccc1	5924264	ZDTPCZLGZKXXGW-CQSZACIVSA-N	251.329	3.472	30	30	CGEC	
COc1ccc([C@@H]2C[C@H]2C(=NO)c2ccccn2)cc1	254815311	OJGRNFVPEVPBEU-UONOGXRCSA-N	268.316	3.072	30	30	CGEC	
COC(=O)c1ccccc1/N=C/c1ccc(OC)cc1	100061982	VYSXJKIBCGUXTM-GZTJUZNOSA-N	269.300	3.232	30	30	CGEC	
N#Cc1nc(Nc2ccccc2)nc(Nc2ccccc2)n1	2011071	YYIRPGHDJRGWED-UHFFFAOYSA-N	288.314	3.230	30	30	CGEC	
Cn1c(SCC#N)nnc1-c1ccc(C(C)(C)C)cc1	3129583	SRSCDLVNXGDRBB-UHFFFAOYSA-N	286.404	3.395	30	30	CGEC	
Cc1cnc(-c2cc(C#N)cc(O[C@H]3CCOC3)c2)s1	2242137782	DPLUVZSKWHLDAH-ZDUSSCGKSA-N	286.356	3.158	30	30	CGEC	
CCOP(=O)(Cc1ccccc1C#N)OCC	34101063	YDFXKRLGZYFXOE-UHFFFAOYSA-N	253.238	3.324	30	30	CGEC	
C=CC[C@]1([C@H](C)OCCC)CO[C@@H](C(C)C)OC1	604971339	NAQZZQUPMYYENO-SOUVJXGZSA-N	256.386	3.393	30	30	CGEC	
N#Cc1ccc(C#CCOC(=O)Nc2ccccc2)cc1	3129164	MECMUWMDNXRYPY-UHFFFAOYSA-N	276.295	3.158	30	30	CGEC	
C=C(N=C(c1ccccc1)c1ccccc1)C(=O)OC	135835698	SGKYVWKJSCXXKM-UHFFFAOYSA-N	265.312	3.211	30	30	CGEC	
CCCCCCCCCCCC(=O)N(C)CCO	108908485	IFDVSPCLJCWIHL-UHFFFAOYSA-N	257.418	3.358	30	30	CGEC	
Cc1ccc(-c2csc([S@@](C)=O)c2C#N)cc1	12366949	NCFVGGKBAMASBY-KRWDZBQOSA-N	261.371	3.333	30	30	CGEC	
CC(C)(C)C(=O)O/N=C(\N)c1c(Cl)cccc1Cl	15924167	YYYWDPQBGGZEQE-UHFFFAOYSA-N	289.162	3.203	30	30	CGEC	
O=C1C=CN(CC2CC2)C(=O)[C@H]1C/C=C/c1ccccc1	1772820887	DUDMVZXPYYUMBI-RRGWEWPQSA-N	281.355	3.041	30	30	CGEC	
Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C(F)F)c1	306596350	VBMLAYOEIKDBMV-UHFFFAOYSA-N	268.112	3.232	30	30	CGEC	
CN(C)/C=C/C(=O)c1ccc(-c2ccc(F)cc2F)o1	33622555	OOQZTVMPWBIQOS-BQYQJAHWSA-N	277.270	3.483	30	30	CGEC	
Cc1cc2c(c3ccc4ccccc4c13)[C@@H]1O[C@@H]1[C@H](O)[C@H]2O	6070370	LMQWCOZFQUNBGM-ZSYWTGECSA-N	292.334	3.149	30	30	CGEC	
Cc1ccccc1NC(=O)N(Cc1ccco1)C(=O)CC#N	171069	GLGLEZNFNRTTFD-UHFFFAOYSA-N	297.314	3.062	30	30	CGEC	
C=CCc1c(CCC)nc(S[C@@H](C)C=C)[nH]c1=O	18120385	CKWHMVJSCONLKK-JTQLQIEISA-N	264.394	3.118	30	30	CGEC	
O=C(C=Cc1ccccc1)ON=Cc1ccc2c(c1)OCO2	2265279676	RGSXGYCQUGMOIM-UHFFFAOYSA-N	295.294	3.006	30	30	CGEC	
COc1cccc(C=CC(=O)c2ccccc2[N+](=O)[O-])c1	2265269983	LXRSJXOZJADSSZ-UHFFFAOYSA-N	283.283	3.500	30	30	CGEC	
CC(C)C(=O)CC(=O)C(F)(F)C(F)(F)C(F)(F)F	111909848	SRYIDYXKUUXFNI-UHFFFAOYSA-N	282.155	3.004	30	30	CGEC	
C[C@@H]1CN([C@@H](C#N)c2c(F)cccc2Cl)C[C@@H](C)O1	20413023	UOCKKCZEJIIUNV-BREBYQMCSA-N	282.746	3.153	30	30	CGEC	
ON=Cc1c(Sc2ccccc2)nc2sccn12	254701517	OEOAEDXSNYJFPL-UHFFFAOYSA-N	275.358	3.355	30	30	CGEC	
C#CCN1C(=O)C(=Nc2cccc(C)c2)c2ccccc21	254855324	UUCHRQDUURPGRU-UHFFFAOYSA-N	274.323	3.096	30	30	CGEC	
N#Cc1cccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)c1	223760954	CPCOXRBHFLZTGH-UHFFFAOYSA-N	264.244	3.010	30	30	CGEC	
O=C1C=CN(CC2CC2)C(=O)[C@@H]1C/C=C/c1ccccc1	1772820886	DUDMVZXPYYUMBI-IEXSPKMKSA-N	281.355	3.041	30	30	CGEC	
Cc1cc(C)c(/C=N/[S@@](=O)C(C)(C)C)c(C)c1	204255838	VLERHQZGAHOAMA-FVLHSZHDSA-N	251.395	3.493	30	30	CGEC	
COc1ccc(/N=C/c2ccc(N(C)C)c(C#N)c2)cc1	112638	AYWOKZNKVURANW-XDHOZWIPSA-N	279.343	3.383	30	30	CGEC	
COC(=O)c1scc(C)c1N/N=C/c1ccc(C#N)cc1	4324030	BFBLEYYOHYBDGP-CAOOACKPSA-N	299.355	3.161	30	30	CGEC	
O=C1C(=Cc2c(F)cccc2Cl)N2CCC1CC2	2265269932	ROIJUVPXPUJUTH-UHFFFAOYSA-N	265.715	3.115	30	30	CGEC	
CC1(C)OB([C@@H]2COC[C@H]2c2ccccc2)OC1(C)C	2265385116	CZUUUFLEAFIYDN-UONOGXRCSA-N	274.169	3.263	30	30	CGEC	
CC1(C)OB(c2ccc3c(c2)C(F)(F)CC3)OC1(C)C	2265383732	YTLQNBVEABKJDW-UHFFFAOYSA-N	280.123	3.024	30	30	CGEC	
CON=C(COc1ccc(F)cc1)c1ccc(OC)cc1	2265278887	PXPSNURBDQLZMH-UHFFFAOYSA-N	289.306	3.264	30	30	CGEC	
CN(C)/C=N/C(=O)c1ccc(-c2cccs2)s1	4389909	UYOMGDJOOUZMDV-MDWZMJQESA-N	264.375	3.207	30	30	CGEC	
O=C1/C(=C\c2ccccc2)[S@](=O)c2ccccc21	8647934	NSTLWDGUCZVDED-MDNBWPLSSA-N	254.310	3.032	30	30	CGEC	
CC(=O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F	196160349	YBLYWKGTXUNAOC-UHFFFAOYSA-N	276.098	3.434	30	30	CGEC	
O=C1C(c2cccc([N+](=O)[O-])c2)=C(O)c2ccccc21	86061	WPRHGCAYNVFJSN-UHFFFAOYSA-N	267.240	3.217	30	30	CGEC	
CC(C)(C)OC(=O)N[C@H]1CCc2cc(C#N)ccc21	141143604	MGRQZBYHVQSEQQ-ZDUSSCGKSA-N	258.321	3.070	30	30	CGEC	
N#C[C@@]1(c2cccc(Br)c2)CC1(F)F	39325688	LJFHIXQBKUXFFP-SECBINFHSA-N	258.065	3.249	30	30	CGEC	
CC/N=C(/S)Nc1sc2c(c1C#N)CC[C@@H](C)C2	13658342	JSCCPKMIHIFMSB-MRVPVSSYSA-N	279.434	3.462	30	30	CGEC	
CC(=O)C1=C(O)c2cc(Cl)c(Cl)cc2C1=O	86069	BKZQZHGCZHKFMW-UHFFFAOYSA-N	257.072	3.048	30	30	CGEC	
CC(C)c1cccc(F)c1B1OC(C)(C)C(C)(C)O1	307190365	ZICJWGDNCRIRQP-UHFFFAOYSA-N	264.149	3.248	30	30	CGEC	
O=C(OCc1ccccc1)N1CCCC[C@H]1CS	888084818	YZVVSODLRUZAMO-ZDUSSCGKSA-N	265.378	3.108	30	30	CGEC	
CCSc1ncc(C=Nc2ccc(F)cc2)n1C	254837376	ZLRMYRLYXFSQRT-UHFFFAOYSA-N	263.341	3.422	30	30	CGEC	
O=CCCNC(=O)OCC1c2ccccc2-c2ccccc21	34442154	QIKCWSXCDBLUCW-UHFFFAOYSA-N	295.338	3.114	30	30	CGEC	
C#Cc1cc(C#C)c2[nH]c3c(C#C)cc(C#C)cc3c2c1	2048485864	KLNHWHRQKIRLMO-UHFFFAOYSA-N	263.299	3.246	30	30	CGEC	
CON=Cc1c(-c2ccccc2)nc2sccn12	254444039	WPPSRPBBYYJIKP-UHFFFAOYSA-N	257.318	3.043	30	30	CGEC	
CC(C)(C)c1ccc2c(c1)C(=O)[C@]13CCCC[C@]1(O3)C2=O	5355630	WAHCBTNFLYHHGV-ZWKOTPCHSA-N	284.355	3.445	30	30	CGEC	
C=CCOc1ccccc1C(=O)NC1CCCCC1	2000310	UYODDCKMZFCTPB-UHFFFAOYSA-N	259.349	3.314	30	30	CGEC	
CC(=NOC(=O)c1ccc(Cl)cc1)c1nccs1	253961041	KSHSYBSEZAKVGL-UHFFFAOYSA-N	280.736	3.378	30	30	CGEC	
Cc1c(C=NO)c2ccccn2c1C(=O)c1ccc(F)cc1	254841992	ZBSFTGROEDEBPP-UHFFFAOYSA-N	296.301	3.426	30	30	CGEC	
C=CCCOc1cccc(I)c1	70592616	ZZGSJBMLDQRTPN-UHFFFAOYSA-N	274.101	3.246	30	30	CGEC	
N#CCOc1ccc2c(=O)cc(-c3ccccc3)oc2c1	2145965	SGCWGDJXEREHOI-UHFFFAOYSA-N	277.279	3.362	30	30	CGEC	
N#C[C@@H](CCCO[C@@H]1CCCCO1)c1cccnc1	15042669	WYDBLSJVHSWUNU-UKRRQHHQSA-N	260.337	3.012	30	30	CGEC	
O/N=C(/Nc1cccc(C(F)(F)F)c1)c1cccnc1	18182168	KSGYHRBRJBBIDE-UHFFFAOYSA-N	281.237	3.348	30	30	CGEC	
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)C=CN(C)C	2265271936	LFHLBTPPLHEZBM-SECBINFHSA-N	288.174	3.405	30	30	CGEC	
CNc1ccccc1N=Cc1cccc([N+](=O)[O-])c1	1081664917	CYRZJTLDELRICR-UHFFFAOYSA-N	255.277	3.387	30	30	CGEC	
COc1ccc(C(=O)ON=C2CSC(C)SC2)cc1	141512	ZDFVSWBWQMBRGC-UHFFFAOYSA-N	297.401	3.034	30	30	CGEC	
CCCCO/C=C/C(=O)c1ccc(OC)c(OC)c1	96308288	PPILOUVKEJIULI-CSKARUKUSA-N	264.321	3.217	30	30	CGEC	
COc1ccc(C=Cc2ccnc(SCC#N)n2)cc1	2265278999	RGMHBPKXMIESIM-UHFFFAOYSA-N	283.356	3.271	30	30	CGEC	
CC(=O)[C@](C)(C#C[C@](C)(O)C1CCCC1)C(C)C	205037632	HKCYXBKYNIYWDO-CVEARBPZSA-N	250.382	3.182	30	30	CGEC	
CSc1nc(C)nc(Nc2ccccc2)c1C#N	132140	BXTDHMRZEMOGMC-UHFFFAOYSA-N	256.334	3.122	30	30	CGEC	
CN(C)CCON=C1c2ccccc2CCc2ccccc21	1999308	GPTURHKXTUDRPC-UHFFFAOYSA-N	294.398	3.116	30	30	CGEC	in-man
COC(=O)c1scc(C)c1N/N=C/c1ccc(F)cc1	4324029	YAVXHHYVMSQLOZ-FRKPEAEDSA-N	292.335	3.428	30	30	CGEC	
Cc1cc(Cl)ccc1O[C@H](C)C(=O)C=CN(C)C	2265276534	VTWOWIROEGIZKJ-LLVKDONJSA-N	267.756	3.060	30	30	CGEC	
CCCCCCCCCCCCNCCS(=O)(=O)O	100118585	BQUAFWQBFICUER-UHFFFAOYSA-N	293.473	3.385	30	30	CGEC	
CC1(C)OB(c2ccc(F)c(-c3cccnc3)c2)OC1(C)C	195898416	YKXKGLXAERYSJN-UHFFFAOYSA-N	299.154	3.187	30	30	CGEC	
CC(C)(C)OC(=O)[C@@H](C#N)c1cncc(C(F)(F)F)c1	95642751	ASXOLQVDNCEIKI-JTQLQIEISA-N	286.253	3.049	30	30	CGEC	
CS/C(N)=N\N=C\c1c(Cl)cccc1Cl	8552909	JFACCSGVXISTHC-WLRTZDKTSA-N	262.165	3.005	30	30	CGEC	
N#Cc1cccc(C[C@H](N)c2nc3ccccc3s2)c1	37239189	GKVXJVHOAUALOA-ZDUSSCGKSA-N	279.368	3.410	30	30	CGEC	
N#Cc1ccc(-c2csc(-c3ccno3)n2)cc1	114019	VZBBRNPBKJUAGB-UHFFFAOYSA-N	253.286	3.337	30	30	CGEC	
CC(=O)C(=CNc1ccc(F)cc1)C(=O)Nc1ccccc1	2265272061	PRSSVCGDQWJEQJ-UHFFFAOYSA-N	298.317	3.349	30	30	CGEC	
COc1ccccc1C=NOC(=O)c1ccc(F)cc1	254753711	PZASWDOXXDTZIZ-UHFFFAOYSA-N	273.263	3.025	30	30	CGEC	
O=C1C(=Cc2ccccc2C(F)(F)F)N2CCC1CC2	2265269921	NEZICBBGACFBHA-UHFFFAOYSA-N	281.277	3.341	30	30	CGEC	
CN1c2ccc(Cl)cc2C(=O)N[C@H]1c1ccc(C#N)cc1	90835	QTMWOUWMBGVQCI-OAHLLOKOSA-N	297.745	3.090	30	30	CGEC	
Cn1c(-c2ccc(C#N)cc2)nc(=O)c2cc(Cl)ccc21	90881	BYSRZUXHULRHEH-UHFFFAOYSA-N	295.729	3.126	30	30	CGEC	
ON=C1c2ccccc2-c2nnc(-c3ccccc3)cc21	254792379	QOXXQCDGXARNAG-UHFFFAOYSA-N	273.295	3.351	30	30	CGEC	
CCOC(=O)C(Cl)=NNc1ccccc1C(F)(F)F	242547638	KOTWSMZTIFTQHU-UHFFFAOYSA-N	294.660	3.233	30	30	CGEC	
COc1ccc(C(=O)C=CC(=O)c2ccc(OC)cc2)cc1	2265279280	CEXKMZRIOMSVLG-UHFFFAOYSA-N	296.322	3.326	30	30	CGEC	
COc1ccc2c(B3OC(C)(C)C(C)(C)O3)cccc2c1	196767853	LRUMIJPWNGXDQH-UHFFFAOYSA-N	284.164	3.148	30	30	CGEC	
CCCCCCSc1nnc(N/C=N/O)s1	12370121	KUQQNJSDPFSILG-UHFFFAOYSA-N	260.388	3.040	30	30	CGEC	
COc1ccc(C(=O)ON=C2CCCc3occc32)cc1	254764098	MEKBGLBLIDKWML-UHFFFAOYSA-N	285.299	3.186	30	30	CGEC	
C#CCC1(OC(=O)CC)CCN(CCc2ccccc2)CC1	1992	BPWLAJREXKWKSB-UHFFFAOYSA-N	299.414	3.040	30	30	CGEC	in-man
C[C@H](C#N)CNc1ccc(Br)cc1F	36677318	YKRSQXWIPMFUGP-SSDOTTSWSA-N	257.106	3.160	30	30	CGEC	
CN(C)C=CC(=O)c1ccc([S@@](=O)c2ccccc2)cc1	2265270012	UWBIWRHHQPOMFM-NRFANRHFSA-N	299.395	3.111	30	30	CGEC	
CC(C)(C)c1ccc2c(c1)C(=O)[C@]13CCCC[C@@]1(O3)C2=O	100488052	WAHCBTNFLYHHGV-QZTJIDSGSA-N	284.355	3.445	30	30	CGEC	
CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@@H]1c1ccccc1	32253883	ZUWFHCIZNKCXND-KRWDZBQOSA-N	299.370	3.074	30	30	CGEC	
N#Cc1c(Br)cnn1Cc1ccc(Cl)cc1	78549	IBVSFTTZFMPAAB-UHFFFAOYSA-N	296.555	3.219	30	30	CGEC	
C=CCc1c(CCC)nc(S[C@H](C)C=C)[nH]c1=O	17949260	CKWHMVJSCONLKK-SNVBAGLBSA-N	264.394	3.118	30	30	CGEC	
O=C(OCc1ccccc1)N1CCC(CCS)CC1	95079024	WLKOLWKUPMUAPL-UHFFFAOYSA-N	279.405	3.355	30	30	CGEC	
CC(=NOc1cc(N)cc([N+](=O)[O-])c1)c1ccc(C)cc1	254290946	RODQXFOMPOIEBT-UHFFFAOYSA-N	285.303	3.288	30	30	CGEC	
CCC(=O)Nc1c(C#N)c(C)c(C)n1Cc1cccs1	120591	HPYRVTVPCOJWDB-UHFFFAOYSA-N	287.388	3.435	30	30	CGEC	
CSc1nc(Cl)cc(NN=Cc2ccccc2)n1	254386860	IAXJSPGMKCOUMG-UHFFFAOYSA-N	278.768	3.298	30	30	CGEC	
O=CCCCCCCNC(=O)OCc1ccccc1	59025903	CPGHGYDTRIXYKY-UHFFFAOYSA-N	263.337	3.062	30	30	CGEC	
O=C1C=Cc2ccccc2C1=NNc1ccccc1F	252428513	JAOWVQLKJVIAAR-UHFFFAOYSA-N	266.275	3.238	30	30	CGEC	
COc1ccc(C(=O)/C(C#N)=N/Nc2ccc(F)cc2)cc1	139020	PJIJZBYLUKDMRE-HMMYKYKNSA-N	297.289	3.009	30	30	CGEC	
C=CCSc1ncnc2c1cnn2-c1ccccc1	4333709	OGHRVQCTJHYICQ-UHFFFAOYSA-N	268.345	3.094	30	30	CGEC	
S=C(N/N=C/C=C/c1ccccc1)N[C@H]1C[C@H]2C=C[C@H]1C2	100242602	YOONQWDZLCUVFZ-WDLVRTKMSA-N	297.427	3.114	30	30	CGEC	
CCCCCCC1=CC(=O)CC[C@@H]1C(=O)OCC	111900199	VAFVKZPVSZARCO-AWEZNQCLSA-N	252.354	3.425	30	30	CGEC	
N#Cc1ccc(CNC(=S)Nc2ccc(F)cc2)cc1	97943	GCYMKOGXMNFPIX-UHFFFAOYSA-N	285.347	3.184	30	30	CGEC	
Cc1ccc(NC(=O)ON=Cc2cccc([N+](=O)[O-])c2)cc1	254302648	FLRGLQFMQSVILX-UHFFFAOYSA-N	299.286	3.486	30	30	CGEC	
CSc1ccc(B2OC(C)(C)C(C)(C)O2)c(Cl)c1	2265384807	KNNYQUOGTCSQPL-UHFFFAOYSA-N	284.617	3.361	30	30	CGEC	
CC(=O)ON(C(C)=O)c1ccc(Oc2ccccc2)cc1	5159909	AXPFYEJZVXEOHK-UHFFFAOYSA-N	285.299	3.310	30	30	CGEC	
COC(=O)c1sc(SC)c(C#N)c1-c1ccco1	94832	VXRCDGVJCRLQPE-UHFFFAOYSA-N	279.342	3.388	30	30	CGEC	
CN(C)/C=N/c1nnc(SCc2ccc(F)cc2)s1	4401004	VQYMHKOWJYGNJB-RIYZIHGNSA-N	296.396	3.191	30	30	CGEC	
N/C(Cc1cccs1)=N\OC(=O)c1ccc(Cl)cc1	4394934	CHNSOIXGAWFJKQ-UHFFFAOYSA-N	294.763	3.073	30	30	CGEC	
CC(=NNc1ccccc1)c1ccccc1C(=O)O	884973497	CRAXNVSMZGHDOX-UHFFFAOYSA-N	254.289	3.221	30	30	CGEC	
Cc1c(C#N)c(=O)oc2cc(Cl)c(Cl)cc12	90562537	JLICVYDQXJPVPK-UHFFFAOYSA-N	254.072	3.280	30	30	CGEC	
COc1ccc([C@H]2C[C@@H]2C(=NO)c2ccccn2)cc1	254815310	OJGRNFVPEVPBEU-KGLIPLIRSA-N	268.316	3.072	30	30	CGEC	
Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2ccoc12	2265364033	BDHFYIZTMMXVKL-UHFFFAOYSA-N	258.126	3.040	30	30	CGEC	
O=C(O)CCC(=O)/C=C/c1cccc2ccccc12	1574266	ZTNWOJAWCRQTSV-CMDGGOBGSA-N	254.285	3.287	30	30	CGEC	
COc1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cc1	21995685	XBJYTUPDIYOCBS-UHFFFAOYSA-N	253.257	3.003	30	30	CGEC	
CSc1nc2cc(C)nn2c(-c2ccccc2)c1C#N	166083	DLNAGVCUENRBBJ-UHFFFAOYSA-N	280.356	3.298	30	30	CGEC	
N#C[C@H](CCCO[C@@H]1CCCCO1)c1cccnc1	15042673	WYDBLSJVHSWUNU-DZGCQCFKSA-N	260.337	3.012	30	30	CGEC	
CC(C)Cc1ccc([C@]2(C)O[C@H]2C(=O)OC(C)C)cc1	5760167	CVDNLNHDGFLFBI-RDJZCZTQSA-N	276.376	3.451	30	30	CGEC	
CC(C)(C)OC(=O)[C@H](C#N)c1cncc(C(F)(F)F)c1	95642752	ASXOLQVDNCEIKI-SNVBAGLBSA-N	286.253	3.049	30	30	CGEC	
CN(C)/C=C/C(=O)c1ccc(C#Cc2ccccc2)cc1	170706	RJNURKQUNFBADL-CCEZHUSRSA-N	275.351	3.344	30	30	CGEC	
CCOC(=O)c1ccc(N/N=C/c2ccccc2O)cc1	4344504	STXIVCTVLKWSRD-GZTJUZNOSA-N	284.315	3.015	30	30	CGEC	
CCCCCCCC/C=C/[C@H](CC(=O)O)C(=O)O	103835784	HLOQHECIPXZHSX-BZYZDCJZSA-N	256.342	3.469	30	30	CGEC	
COc1ccc(C#CC(=O)c2ccc(C)cc2)cc1	22004620	BOSHTTVFWJQGKH-UHFFFAOYSA-N	250.297	3.238	30	30	CGEC	
Cc1ccc(C=NNc2nc3ccccc3nc2O)cc1	253531893	CARPROJTONAMLC-UHFFFAOYSA-N	278.315	3.090	30	30	CGEC	
c1cc2c(cc1/N=C1\SC[C@@H]3CCCCN13)OCO2	117911	SESNPWANOFSHCQ-ICFTUWFRSA-N	276.361	3.004	30	30	CGEC	
Cc1ccc(-c2csc([S@](C)=O)c2C#N)cc1	124838	NCFVGGKBAMASBY-QGZVFWFLSA-N	261.371	3.333	30	30	CGEC	
CCCCCCSc1nnc(/N=C/N(C)C)s1	4401002	BYIAZODCSRKFCQ-FMIVXFBMSA-N	272.443	3.432	30	30	CGEC	
N#CC(C#N)=NNc1ccc(C(F)(F)F)cc1Cl	112482	UDVICRKQXIZOAU-UHFFFAOYSA-N	272.617	3.174	30	30	CGEC	
COc1ccc([C@](C#N)(CCC=O)C(C)C)cc1OC	33506091	WANYSCJGLCSVDW-INIZCTEOSA-N	275.348	3.100	30	30	CGEC	
O=C1C(=Cc2ccc(C(F)(F)F)cc2)N2CCC1CC2	2265269903	GCWSHHGVZLJEMR-UHFFFAOYSA-N	281.277	3.341	30	30	CGEC	
CON=Cc1ccc(SC(C)(C)C)c([N+](=O)[O-])c1	256080860	BKOYXVVWEFUHGK-UHFFFAOYSA-N	268.338	3.466	30	30	CGEC	
C/C(=N\O)C(C)(C)Nc1ccc(Br)cc1	15923246	FAQQORAEHCBLGB-RIYZIHGNSA-N	271.158	3.490	30	30	CGEC	
Cc1cccc2cc3c(cc12)C1=C(OC[C@@H]1C)C(=O)C3=O	32257008	HPUFRAUFTLFWSC-JTQLQIEISA-N	278.307	3.291	30	30	CGEC	
N=C(NN=Cc1ccccc1)OCC=Cc1ccccc1	2265279824	PMNLGKLHMQHPAB-UHFFFAOYSA-N	279.343	3.275	30	30	CGEC	
CCc1cnc(/N=C/N(C)C)nc1-c1c(F)cccc1F	4323302	WPHYGWSFNZXOHO-DJKKODMXSA-N	290.317	3.206	30	30	CGEC	
CN(C)CCC(C#N)(CCN(C)C)c1ccc(Cl)cc1	59106363	WHQXETBOFLTSJG-UHFFFAOYSA-N	293.842	3.005	30	30	CGEC	in-vitro
CC(=NOC(=O)c1cccs1)c1sc(C)nc1C	254745079	KJNKAHHALVGEAL-UHFFFAOYSA-N	280.374	3.402	30	30	CGEC	
C[S@](=O)c1ccc(Oc2cccc(F)c2C#N)cc1	8648456	SVCXJWWWSBJJFU-LJQANCHMSA-N	275.304	3.227	30	30	CGEC	
CCOC(=O)C1=C(C)NC(C)=C(C(C)=O)[C@H]1c1ccccc1	32253885	ZUWFHCIZNKCXND-QGZVFWFLSA-N	299.370	3.074	30	30	CGEC	
C=CCOc1c(C)cc(C(=O)N(CC)CC)cc1C	3636536	ZIQJZCYECYAVKQ-UHFFFAOYSA-N	261.365	3.350	30	30	CGEC	
COc1ccc2oc(C)c([C@@H](C)N(O)C(C)=O)c2c1	39133538	GOCCIECGJNXUOR-MRVPVSSYSA-N	263.293	3.049	30	30	CGEC	
CCCCCCCCCCCOC(=O)[C@@H]1CCC(=O)N1	111872619	XWCIHBWSVCHGIS-AWEZNQCLSA-N	283.412	3.339	30	30	CGEC	
C[C@@](C#N)(CCCO)SC(=S)c1ccccc1	21298617	MPNKTBKDMXVUOS-ZDUSSCGKSA-N	265.403	3.150	30	30	CGEC	
C/C(=N\N=C(/C)c1ccccc1O)c1ccccc1O	100395649	SGLFMIPRTDRQPP-JYFOCSDGSA-N	268.316	3.331	30	30	CGEC	
N#Cc1cc([N+](=O)[O-])ccc1N1CCC(n2cccc2)CC1	4347619	QVEIVUWAJJDKTI-UHFFFAOYSA-N	296.330	3.109	30	30	CGEC	
CC(=O)O[C@@H](C)/C=C/[C@H]1C(C)=CC(=O)CC1(C)C	135975838	HTJRTNBBUDUZOP-MEQIJJHFSA-N	250.338	3.056	30	30	CGEC	
CCCOc1ccc(CC#N)cc1Br	379390655	KBZHGTDSBKUPIT-UHFFFAOYSA-N	254.127	3.304	30	30	CGEC	
C=CC[C@]1([C@@H](C)OCCC)CO[C@H](C(C)C)OC1	101191511	NAQZZQUPMYYENO-KFWWJZLASA-N	256.386	3.393	30	30	CGEC	
C=CC[C@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)CC1	1535541365	HPNRRNYSHTWFND-HNNXBMFYSA-N	283.368	3.055	30	30	CGEC	
C=C1S/C(=N\c2cc(OC)cc(OC)c2)NC1(C)C	4693148	OMVZCNBYJDPPPR-UHFFFAOYSA-N	278.377	3.320	30	30	CGEC	
O=C1C=C2CC[C@@H]3C(=C2CC1)CC[C@H]1[C@H]3CC[C@H]1O	504786553	WJMRWIKIHXHRJA-LTIDMASMSA-N	258.361	3.163	30	30	CGEC	
c1ccc(NCc2ccc(OC[C@@H]3CO3)cc2)cc1	1998626	GPNIQDXLAWTXJM-MRXNPFEDSA-N	255.317	3.076	30	30	CGEC	
CCCCCCCC/C=C\C#C/C=C\OC[C@@H](O)CO	100083114	BPDWNJUQPWBHGB-MQTLYGHRSA-N	280.408	3.180	30	30	CGEC	
CC(=O)C(=CNc1ccc(Cl)c(Cl)c1)C(C)=O	150211	KXDUKPNRDGVJAG-UHFFFAOYSA-N	272.131	3.467	30	30	CGEC	
ON=Cc1cccn1-c1ccc(OC(F)(F)F)cc1	254519274	GLDMASJHRXQADT-UHFFFAOYSA-N	270.210	3.184	30	30	CGEC	
C=CC[C@H]1CC(=O)N(c2ccc(C(F)(F)F)cc2)C1=O	104868	DNMNTFCGEBPWEO-VIFPVBQESA-N	283.249	3.161	30	30	CGEC	
O=[N+]([O-])c1cc(C=NO)ccc1Oc1ccc(F)cc1	254756627	XNWKLFLYESWZIP-UHFFFAOYSA-N	276.223	3.334	30	30	CGEC	
CCOC(=O)c1sc(SC)c2c1CCC/C2=N\OC	13658641	ZCFWTKKNQLHEQX-NTEUORMPSA-N	299.417	3.334	30	30	CGEC	
Clc1cncc(Cl)c1N/N=C/c1ccccn1	3909643	HQIVQJKLQDOFFT-FZSIALSZSA-N	267.119	3.229	30	30	CGEC	
C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C)C[C@@H](OC(C)=O)[C@@H]12	33953353	UPNVKIZABMRHNR-JBTXAANASA-N	290.359	3.092	30	30	CGEC	
C=CCCN(CC(=O)OCC)[C@@H](C)c1ccccc1	34576895	OTALHMXQJQFWHP-AWEZNQCLSA-N	261.365	3.189	30	30	CGEC	
Cc1cccc2c1[nH]c1c3c(ccc12)C(=O)C(=O)C=C3	201182311	KLUJGMCFUAMUBM-UHFFFAOYSA-N	261.280	3.408	30	30	CGEC	
CC(C)[C@H](C#N)Oc1ccc(Br)cc1	238854676	OUSLUSJLJKCILF-NSHDSACASA-N	254.127	3.376	30	30	CGEC	
CC(=O)[C@@](C)(C#C[C@@](C)(O)C1CCCC1)C(C)C	205037688	HKCYXBKYNIYWDO-JKSUJKDBSA-N	250.382	3.182	30	30	CGEC	
O=C1C=CC(=O)C2=C1[C@H]1c3ccccc3[C@@H]2c2ccccc21	2265339936	GCHPUOHXXCNSQL-HDICACEKSA-N	284.314	3.282	30	30	CGEC	
CC(C)N1C(=O)C(=NNc2ccc(F)cc2)c2ccccc21	254293189	MBYPTVVSMYMKSF-UHFFFAOYSA-N	297.333	3.397	30	30	CGEC	
COc1ccc(/C=N/CCc2cccs2)c(O)c1	4377737	WZLPMVZCMYAFFQ-XNTDXEJSSA-N	261.346	3.124	30	30	CGEC	
O=C1C(Br)=Cc2ccc(Br)cc21	299805473	PODSKCGFWAKOIV-UHFFFAOYSA-N	287.938	3.381	30	30	CGEC	
C#CC1(NC(=O)OC(C)(C)C)CC(C(C)(C)C)C1	2265384543	QSBNAHSCOPJGMH-UHFFFAOYSA-N	251.370	3.339	30	30	CGEC	
CC(=NNc1cccc2cccnc12)c1ccccn1	254844144	AFNYFISVDKGQHJ-UHFFFAOYSA-N	262.316	3.466	30	30	CGEC	
COc1ccc(/N=C/Cc2ccncc2)c(OC)c1	223664213	FQGVCLZVUOSMNQ-LICLKQGHSA-N	256.305	3.044	30	30	CGEC	
CC(C)CC[C@@](C)(O)C#C[C@](C)(O)CCC(C)C	5759205	RHRRUYIZUBAQTQ-HZPDHXFCSA-N	254.414	3.364	30	30	CGEC	
CON=CCC(=O)Nc1ccc(Oc2ccccc2)cc1	254292577	WPHISVRAQOFBKF-UHFFFAOYSA-N	284.315	3.440	30	30	CGEC	
CC1(C)[C@H]2CC[C@]1(C)CN(CC#CCN1CCCCC1)C2	2005920	NHVRKGMIBUOQBH-PKOBYXMFSA-N	288.479	3.234	30	30	CGEC	
CC1(C)OB(/C=C/c2ccc(Cl)nc2)OC1(C)C	201007794	AOUPBNARFNRUGS-BQYQJAHWSA-N	265.549	3.380	30	30	CGEC	
C=CCn1c(Cc2ccc(O)c(Cl)c2)n[nH]c1=S	163555	XPWWNIKDRUZCIR-UHFFFAOYSA-N	281.768	3.076	30	30	CGEC	
C/C(=N/O)c1ccc(OCCOc2ccc(C#N)cc2)cc1	100398813	CBBMMXMDMXFIBL-UYRXBGFRSA-N	296.326	3.214	30	30	CGEC	
C=C[C@](O)(c1ccc(Br)cc1)c1cccnc1	44710392	MPZIBGBODUJREE-AWEZNQCLSA-N	290.160	3.266	30	30	CGEC	
CC(=O)C(/C=N/c1ccc(Cl)cc1Cl)C(C)=O	142527	PJNHBIZCHZRHQP-GIDUJCDVSA-N	272.131	3.490	30	30	CGEC	
CC1(C)OB(c2cc3cccc(C4CC4)c3[nH]2)OC1(C)C	202773415	BMFCIXHUUPYCTA-UHFFFAOYSA-N	283.180	3.345	30	30	CGEC	
N#CCSc1nccc(C=Cc2cccs2)n1	2265278991	PBRIJDWPUGWSPV-UHFFFAOYSA-N	259.359	3.324	30	30	CGEC	
CC(=O)c1ccc(C#N)cc1OCCC(F)(F)F	98095760	OHTKALJYRYYPIW-UHFFFAOYSA-N	257.211	3.092	30	30	CGEC	
O=C(C=NOCc1ccccc1)Nc1ccc(F)cc1F	254411376	BZBWFRNUVIAYOF-UHFFFAOYSA-N	290.269	3.106	30	30	CGEC	
COc1ccc(/C=N/Cc2ccccc2)cc1OC	67133	DFLJPXRIJLPIOX-SFQUDFHCSA-N	255.317	3.323	30	30	CGEC	
C[C@]12C=CC(=O)C=C1C(=O)C[C@@H]1[C@@H]2CC[C@@]2(C)C(=O)CC[C@H]12	2265312930	BXPQXTJWPDQYMP-VNIGLLLESA-N	298.382	3.042	30	30	CGEC	
FC1(F)C(F)(F)[C@]2(F)[C@]3(F)CC=CC[C@@]3(F)[C@@]12F	137559582	DDSRYTILPPTKDF-XAMCCFCMSA-N	278.142	3.467	30	30	CGEC	
CCCOc1ccccc1/C=N/NC(=S)NC(C)(C)C	3131704	NCEQDTRWYOAWHU-LFIBNONCSA-N	293.436	3.072	30	30	CGEC	
O=S(=O)(/N=C(\Cl)c1ccccc1)c1ccccc1	12504578	FMGSGATZZHTVKD-SQFISAMPSA-N	279.748	3.061	30	30	CGEC	
N#Cc1ccc(/C=N/c2cccc(-c3ncon3)c2)cc1	107150	GMVIOYTZBJOQEW-VCHYOVAHSA-N	274.283	3.359	30	30	CGEC	
N#Cc1c(Br)cc(Cl)nc1Cl	2265362052	NVUJBACOJLHBDK-UHFFFAOYSA-N	251.898	3.023	30	30	CGEC	
CCCCCCOC(=O)NC=Nc1ccc(N)cc1	1081269305	JHRVSSXLHYKPMK-UHFFFAOYSA-N	263.341	3.235	30	30	CGEC	
CCCCNC(=S)N(CCC#N)C1CCCCC1	3179783	YAUAETGKBACJRH-UHFFFAOYSA-N	267.442	3.209	30	30	CGEC	
CCC(=O)ON=C1C(=O)N(c2ccccc2)c2ccccc21	254822013	WOEXXXILPYHXIX-UHFFFAOYSA-N	294.310	3.022	30	30	CGEC	
CN(C)c1oc(C=Nc2cccnc2)cc1Br	255990524	NPOLHMZYPBMJCD-UHFFFAOYSA-N	294.152	3.254	30	30	CGEC	
CC(=O)c1ccc(C#CCOC(=O)c2ccccc2)s1	3137758	VKMUHUUXXHRAGM-UHFFFAOYSA-N	284.336	3.159	30	30	CGEC	
C#CCOC(=O)Nc1ccc(Sc2ccccc2)nc1	4335924	YCALTXJRYDCLPI-UHFFFAOYSA-N	284.340	3.415	30	30	CGEC	
C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C	34400529	HCCCYDLUFISNCU-NSHDSACASA-N	285.384	3.188	30	30	CGEC	
C=C(COCc1ccccc1)B1OC(C)(C)C(C)(C)O1	307760422	VTQJFHCGGZQZAA-UHFFFAOYSA-N	274.169	3.391	30	30	CGEC	
COc1ccc(-c2csc([S@](C)=O)c2C#N)cc1	124912	GVQYVNGDGQNXJN-GOSISDBHSA-N	277.370	3.033	30	30	CGEC	
COC1=CC(=O)c2cc3c(cc2C1=O)CCCC3(C)C	32267586	QZAHTDMEYDBFTQ-UHFFFAOYSA-N	270.328	3.210	30	30	CGEC	
CC(C)(C)OC(=O)NCc1ccc(C#N)cc1Cl	95756456	CZDFVHVDBCSNAJ-UHFFFAOYSA-N	266.728	3.236	30	30	CGEC	
Cc1ccc(C(C)C)cc1B1OC(C)(C)C(C)(C)O1	306749567	KGUQLHORWZSPGI-UHFFFAOYSA-N	260.186	3.418	30	30	CGEC	
C#CCSc1nc(-c2ccc(C(F)(F)F)cc2)n[nH]1	4394399	LKYWJNOBPBDFSS-UHFFFAOYSA-N	283.278	3.216	30	30	CGEC	
CN(C)C=CC(=O)c1cnc(-c2cccs2)s1	2265272072	UKSWLAFHBWDPTP-UHFFFAOYSA-N	264.375	3.130	30	30	CGEC	
C=CCCN(CC(=O)OCC)[C@H](C)c1ccccc1	38314202	OTALHMXQJQFWHP-CQSZACIVSA-N	261.365	3.189	30	30	CGEC	
CC(=O)[C@@H](C#N)c1nc(-c2ccc(F)cc2)cs1	140880	XEFOVHPRTVBCAR-LLVKDONJSA-N	260.293	3.145	30	30	CGEC	
COc1ccc(/C=C2\Cc3ccccc3C2=O)cc1O	84747	XVNZUBBXBHDMQK-MDWZMJQESA-N	266.296	3.223	30	30	CGEC	
COc1ccccc1C/N=C(\C)c1ccccc1O	104118	XUVRSBAYAZOWPQ-SFQUDFHCSA-N	255.317	3.410	30	30	CGEC	
O=C(C=CNCCc1c[nH]c2ccccc12)C(F)(F)Cl	2265270111	YIEIJHQOFIBKCS-UHFFFAOYSA-N	298.720	3.214	30	30	CGEC	
CCCCCCCCCCC(O)(CC(=O)O)CC(=O)O	43411822	NPQGZHYAXAOWQE-UHFFFAOYSA-N	288.384	3.198	30	30	CGEC	
CC(=O)O/C(=N\OCc1ccccc1)c1ccccc1	38822515	RNUVUAAVIKHXPE-MSUUIHNZSA-N	269.300	3.128	30	30	CGEC	
C[C@@H](C(=O)O)N(O)C(=O)CCCCCCCCC1CC1	2265362158	TTYDENPGHROGBG-LBPRGKRZSA-N	285.384	3.208	30	30	CGEC	
O[C@@](C#Cc1ccccc1)(C1=COCCC1)C(F)(F)F	223729592	CXOFZKUTARIYQY-AWEZNQCLSA-N	282.261	3.026	30	30	CGEC	
C=C1C=C[C@H](OC)[C@@H](C)CC(=O)c2c(C)coc2C1	253667167	KYVMPRMAGALGDM-FZMZJTMJSA-N	260.333	3.480	30	30	CGEC	
CC(C)Cc1ccc([C@@]2(C)O[C@H]2C(=O)OC(C)C)cc1	5760158	CVDNLNHDGFLFBI-DOTOQJQBSA-N	276.376	3.451	30	30	CGEC	
C=CCON=Cc1c[nH]c2ccc(Br)cc12	254745564	KRUIVAMDACDYDM-UHFFFAOYSA-N	279.137	3.467	30	30	CGEC	
CCOC(=O)C(F)(F)CCCB1OC(C)(C)C(C)(C)O1	2265385509	CYPSTHCFFFWZOX-UHFFFAOYSA-N	292.131	3.057	30	30	CGEC	
C=C[C@H](c1cc(OCc2ccccc2)no1)N(C)C	201208683	NMTKAGBTRNHHDC-CYBMUJFWSA-N	258.321	3.042	30	30	CGEC	
Oc1ccccc1C=NNc1cccc2cccnc12	252594880	BWRBMJPTFNQZAH-UHFFFAOYSA-N	263.300	3.386	30	30	CGEC	
CSc1c(C#N)c(-c2ccc(Cl)cc2)nn1C	95362	BFONCHDDZTVCSG-UHFFFAOYSA-N	263.753	3.334	30	30	CGEC	
CS/C(N)=N/C(=S)Nc1cc(Cl)ccc1C	4376377	QADHMDMCQUMGEO-UHFFFAOYSA-N	273.814	3.023	30	30	CGEC	
N#CCCN(Cc1ccco1)C(=O)Nc1ccccc1	3046259	RVJWMRRAASBMEG-UHFFFAOYSA-N	269.304	3.227	30	30	CGEC	
COc1ccc(C(C=O)c2ccc(OC)cc2)cc1	39259428	PXIHUMRBBHQCAR-UHFFFAOYSA-N	256.301	3.035	30	30	CGEC	
O=C(c1ccc(C#Cc2ccccc2)o1)N1CCCCC1	170566	YSXPBEQOQXLKIA-UHFFFAOYSA-N	279.339	3.306	30	30	CGEC	
CON=CCC(=O)c1cnc(-c2ccccc2)s1	254760564	VBXJGHDNRIWDQT-UHFFFAOYSA-N	260.318	3.015	30	30	CGEC	
C=C[C@@H](C)c1c(CCC)nc(-c2ccccn2)[nH]c1=O	13468405	HBVRLPIDRMMZGW-LLVKDONJSA-N	269.348	3.074	30	30	CGEC	
COc1ccccc1C(=O)C=C(SC)SC	106490190	ZINAZXAEVJZJQI-UHFFFAOYSA-N	254.376	3.445	30	30	CGEC	
O=C1C=CC(Br)=CC1=C1Nc2ccccc2N1	137279969	JLLSATYTCUADJA-UHFFFAOYSA-N	289.132	3.153	30	30	CGEC	in-vitro
COc1c(B2OC(C)(C)C(C)(C)O2)ccc2ccccc12	196766918	IRUQGZJTKOOZQO-UHFFFAOYSA-N	284.164	3.148	30	30	CGEC	
CN(C)c1ccc(C#Cc2ccc(N(C)C)cc2)cc1	34605641	GUOSUSHTWNSICD-UHFFFAOYSA-N	264.372	3.218	30	30	CGEC	
COc1ccc(C/N=C/c2ccc(NC(C)=O)cc2)cc1	145116	QIFUPIGEMVJQRH-WOJGMQOQSA-N	282.343	3.273	30	30	CGEC	
N#CCCCC12CC(I)(C1)C2	2265385216	RJVCDUVLPZJVKS-UHFFFAOYSA-N	261.106	3.038	30	30	CGEC	
O=C(/C=C/C=C/CSc1ccc(Cl)cc1)NO	13679864	PERSSGOZVHZNBC-ZPUQHVIOSA-N	269.753	3.050	30	30	CGEC	
C/C(=N\O)C(C)(C)Nc1cccc(Br)c1	15923244	QDFLLLZIGQWKHN-RIYZIHGNSA-N	271.158	3.490	30	30	CGEC	
C=CCOc1ccc2[nH]c(C)c(C(=O)OCC)c2c1	2144781	VXTBYDSRVGBOHR-UHFFFAOYSA-N	259.305	3.218	30	30	CGEC	
N#Cc1cnn(-c2ccc(Cl)c(Cl)c2Cl)c1N	33606909	DBFMKRVPJIOMHQ-UHFFFAOYSA-N	287.537	3.286	30	30	CGEC	
COc1ccccc1NN=C1C(=O)C=Cc2ccccc21	252428377	BBBYRJLYBLPEBL-UHFFFAOYSA-N	278.311	3.107	30	30	CGEC	
Cc1ccc(N=C2C(=O)N(C)c3ccccc32)cc1	254758532	ISVODKXPQNTMCZ-UHFFFAOYSA-N	250.301	3.092	30	30	CGEC	
Cc1c2c(n3c(nc4ccccc43)c1C#N)SCC2	154543	IQEJBQHGUPSFQP-UHFFFAOYSA-N	265.341	3.316	30	30	CGEC	
O=[N+]([O-])c1ccc(/C=N/c2ccc3c(c2)OCCO3)s1	99132	XKHKGFIQEGZYJP-RIYZIHGNSA-N	290.300	3.178	30	30	CGEC	
CN(C)c1ccc(/N=C/c2cc[n+](C)c3ccccc23)cc1	2512258	JODNWSAEHSKDPG-UHFFFAOYSA-N	290.390	3.481	30	30	CGEC	
O=C1C(=Cc2cccc3ccccc23)N2CCC1CC2	2265271889	AJHSKARRJJFMLZ-UHFFFAOYSA-N	263.340	3.475	30	30	CGEC	
N#CCc1nc(-c2ccc3c(c2)OCCCO3)cs1	113902	CGTCXQOYTCJPIZ-UHFFFAOYSA-N	272.329	3.037	30	30	CGEC	
Cc1ccc(/N=C2\C(=O)N(C)c3ccccc32)cc1	100225169	ISVODKXPQNTMCZ-ICFOKQHNSA-N	250.301	3.092	30	30	CGEC	
CC(C)(C)OC(=O)N[C@@H]1CCc2cccc(C#N)c21	261246016	YBEBUSACTKJCNX-GFCCVEGCSA-N	258.321	3.070	30	30	CGEC	
Cc1noc(/N=C2\C=C(O)C(=O)c3ccccc32)c1C	17257248	FEPDERIRTCSDKL-FOWTUZBSSA-N	268.272	3.050	30	30	CGEC	
N#Cc1ccc(C#CCOC(=O)c2ccc(Cl)cc2)cc1	3129159	XONNJAIMCFSKSF-UHFFFAOYSA-N	295.725	3.420	30	30	CGEC	
CN1c2ccc(Cl)cc2C(=O)N[C@@H]1c1ccc(C#N)cc1	90838	QTMWOUWMBGVQCI-HNNXBMFYSA-N	297.745	3.090	30	30	CGEC	
CON=CCc1c(C#N)sc(C#N)c1-c1ccccc1	254376110	NXJULUPOCQKDFK-UHFFFAOYSA-N	281.340	3.333	30	30	CGEC	
N#Cc1ccc(CNC(=O)Nc2ccc(F)cc2)cc1	158064	GLEFVXOXYRODQH-UHFFFAOYSA-N	269.279	3.019	30	30	CGEC	
CC(=NOC(=O)c1c(F)cccc1F)c1nccs1	254396955	JPYWNGCHUJGUSU-UHFFFAOYSA-N	282.271	3.002	30	30	CGEC	
C[S@@](=O)c1ccc(Oc2cccc(F)c2C#N)cc1	168181	SVCXJWWWSBJJFU-IBGZPJMESA-N	275.304	3.227	30	30	CGEC	
N#Cc1ccc2ccccc2c1I	82164516	ZZUXSFPDEOPEDQ-UHFFFAOYSA-N	279.080	3.316	30	30	CGEC	in-vitro
CC(=O)c1ccc2c(c1)Cc1cc(N(O)C(C)=O)ccc1-2	5167606	LXVZVYKQLBVLPT-UHFFFAOYSA-N	281.311	3.203	30	30	CGEC	
O=C(CC=NOC(=O)Nc1ccccc1)Nc1ccccc1	254480573	XTQNMADRVRGJPB-UHFFFAOYSA-N	297.314	3.250	30	30	CGEC	
C[C@](C#N)(CCCO)SC(=S)c1ccccc1	21298621	MPNKTBKDMXVUOS-CYBMUJFWSA-N	265.403	3.150	30	30	CGEC	
CN(C)C=CC(=O)C=Cc1cccc(C(F)(F)F)c1	2265270077	MJZCCUFMEHAHAA-UHFFFAOYSA-N	269.266	3.363	30	30	CGEC	
C#CCSc1nc(-c2ccc(C(C)(C)C)cc2)n[nH]1	2157878	KUTMNKWKYXCXFT-UHFFFAOYSA-N	271.389	3.495	30	30	CGEC	
Cc1ccc(S(=O)(=O)O[C@H]2C[C@H]3CCC[C@H]2C3)cc1	100210182	MCBVFWKOSBKWCJ-YDHLFZDLSA-N	280.389	3.279	30	30	CGEC	
CC(=NOC(=O)c1ccc(F)cc1)c1sc(C)nc1C	254738344	VMFUKXBHQLYRIG-UHFFFAOYSA-N	292.335	3.480	30	30	CGEC	
N#Cc1c(O)cc(Br)cc1C(F)(F)F	575689939	NOITXNQHHNIFSG-UHFFFAOYSA-N	266.016	3.045	30	30	CGEC	
N#C[C@H](NC(=O)c1ccccc1)SCc1ccccc1	1725181	KEOJVGCGKRBADL-OAHLLOKOSA-N	282.368	3.199	30	30	CGEC	
CC(C)[C@@H](C#N)Oc1ccc(Br)cc1	238854674	OUSLUSJLJKCILF-LLVKDONJSA-N	254.127	3.376	30	30	CGEC	
N#CC1(c2cccc(I)c2)CCC1	15043141	BVYQQMMIEIELOM-UHFFFAOYSA-N	283.112	3.236	30	30	CGEC	
CCOC(=O)[C@]1(C)CC=C(B2OC(C)(C)C(C)(C)O2)CC1	203565524	ORRLWTVWCZOQJG-MRXNPFEDSA-N	294.200	3.298	30	30	CGEC	
CC1(C)OB(c2cccc3c(C#N)cccc23)OC1(C)C	382027632	BSAHAJKDWBAWEY-UHFFFAOYSA-N	279.148	3.011	30	30	CGEC	
N#C/N=C(/Nc1ccccc1C(F)(F)F)N1CCCC1	3126839	OXAZXIZSEVFMJN-UHFFFAOYSA-N	282.269	3.050	30	30	CGEC	
CCCCCCCCCCC(=O)NC(C)(C)CO	111405759	BDIITUILCUVPFU-UHFFFAOYSA-N	257.418	3.404	30	30	CGEC	
CC(=O)c1ccc(C#N)c(SCC(=O)c2ccccc2)n1	124268	OZAMAXWAIWLSJR-UHFFFAOYSA-N	296.351	3.131	30	30	CGEC	
CC(=NO)c1cccc(NC(=O)c2ccc(F)cc2)c1	312107107	IKLSBULITZHMND-UHFFFAOYSA-N	272.279	3.276	30	30	CGEC	
S=C(N/N=C/C=C/c1ccccc1)N[C@@H]1C[C@H]2C=C[C@H]1C2	100242599	YOONQWDZLCUVFZ-NXGGWFQNSA-N	297.427	3.114	30	30	CGEC	
CCCCCCCCCCCOS(C)(=O)=O	2568367	ITZQFSJTICWLHR-UHFFFAOYSA-N	250.404	3.493	30	30	CGEC	
O=C1CCCN/C(=N/c2ccc(F)c(Cl)c2)S1	90432	NWAJDVMWPBESDK-UHFFFAOYSA-N	272.732	3.110	30	30	CGEC	
FC(F)(F)c1ccc(/C=N/N2CCOCC2)c(Cl)c1	107518	RBGQZJYFMDVZOG-CAOOACKPSA-N	292.688	3.025	30	30	CGEC	
N#Cc1cc(Cl)c(NC(=O)C(F)(F)F)c(Cl)c1	166288	RBMCOZPNQZQXOH-UHFFFAOYSA-N	283.036	3.366	30	30	CGEC	
CC(C)(C)OC(=O)NC1(CC=O)CCC(F)(F)CC1	616569051	PWNJKENKFJPVEB-UHFFFAOYSA-N	277.311	3.048	30	30	CGEC	
Cc1cccc2cc3c(cc12)C1=C(OC[C@H]1C)C(=O)C3=O	32257006	HPUFRAUFTLFWSC-SNVBAGLBSA-N	278.307	3.291	30	30	CGEC	
N#CCCOCCOCCNc1cccc2ccccc12	33606796	RDINMGBRZOIOLS-UHFFFAOYSA-N	284.359	3.199	30	30	CGEC	
COc1ccc2c(c1)CCc1sc(/N=C/N(C)C)nc1-2	4336125	RGBCQMSMVOBXKC-CXUHLZMHSA-N	287.388	3.139	30	30	CGEC	
O=[N+]([O-])c1ccc(ON=C2CCCCC2)c([N+](=O)[O-])c1	4301118	WKZWLACQLLJCSQ-UHFFFAOYSA-N	279.252	3.202	30	30	CGEC	
ON=C(Cl)c1ccc(Cl)cc1Br	307944005	UQSCFVLGKXZQRO-UHFFFAOYSA-N	268.925	3.477	30	30	CGEC	
COc1ccc(-c2nc(SC)nc(S)c2C#N)cc1	173706	BLZMFTIGZCQNMU-UHFFFAOYSA-N	289.385	3.034	30	30	CGEC	
CCOc1cccc(/C=N/c2nnc(SC)s2)c1O	104661	SLXRBIJOJVHOKU-NTUHNPAUSA-N	295.389	3.115	30	30	CGEC	
Nc1ccc(N=Cc2ccc(F)cc2)cc1[N+](=O)[O-]	254759413	PTMCXJVXOSWHID-UHFFFAOYSA-N	259.240	3.067	30	30	CGEC	
N#C[C@@H](NC(=O)c1ccccc1)SCc1ccccc1	6096487	KEOJVGCGKRBADL-HNNXBMFYSA-N	282.368	3.199	30	30	CGEC	
C#CCSc1ncc(-c2ccc(Cl)cc2)n1C	3467913	CHBFFMMUKCWBQE-UHFFFAOYSA-N	262.765	3.466	30	30	CGEC	
CCOC(=O)[C@@]1(C#N)C[C@@H]1c1ccc(Br)cc1	95616834	GITKMPNCZJGOCJ-DGCLKSJQSA-N	294.148	3.009	30	30	CGEC	
C=C(C)COC(=O)c1ccccc1C(=O)OCC(=C)C	33946502	HCUWXGSNCVPNHI-UHFFFAOYSA-N	274.316	3.152	30	30	CGEC	
O=C(O)c1coc2c1/C(=N/Nc1ccccc1)CCC2	4389876	LDWAWONBNMLHOA-SFQUDFHCSA-N	270.288	3.130	30	30	CGEC	
c1ccc(NCc2ccc(OC[C@H]3CO3)cc2)cc1	1998625	GPNIQDXLAWTXJM-INIZCTEOSA-N	255.317	3.076	30	30	CGEC	
Cc1c(F)ccc(C(O)(C(F)(F)F)C(F)(F)F)c1N	95616825	OFNHJHNQZIJMHM-UHFFFAOYSA-N	291.166	3.029	30	30	CGEC	
CN(C)C=CC(=O)c1cnc(-c2ccccc2)s1	2265270046	DCELCFQVBBHIMU-UHFFFAOYSA-N	258.346	3.068	30	30	CGEC	
Cn1cc(C=CC(=O)C(F)(F)F)c2ccccc21	2265276271	JFULRMQIUIIAME-UHFFFAOYSA-N	253.223	3.323	30	30	CGEC	
C[C@H]1CN([C@@H](C#N)c2c(F)cccc2Cl)C[C@@H](C)O1	20413026	UOCKKCZEJIIUNV-CWSCBRNRSA-N	282.746	3.153	30	30	CGEC	
CN(C)C=CC(=O)c1ccc([S@](=O)c2ccccc2)cc1	2265270013	UWBIWRHHQPOMFM-OAQYLSRUSA-N	299.395	3.111	30	30	CGEC	
O=C1C(=Cc2cccc(C(F)(F)F)c2)N2CCC1CC2	2265271970	RXQJKFLQVNYAEC-UHFFFAOYSA-N	281.277	3.341	30	30	CGEC	
C[C@H](C(=O)O)c1ccc([C@H]2CCC/C(=N/O)C2)cc1	845	IQPPOXSMSDPZKU-KMLIKIOZSA-N	261.321	3.363	30	30	CGEC	in-man
C/C(=N\NC(=S)Nc1cccc(F)c1)c1ccco1	143214	NUVIZRYJULHLAW-CXUHLZMHSA-N	277.324	3.129	30	30	CGEC	
Cc1cccc(C(=O)ON=Cc2cccc([N+](=O)[O-])c2)c1	254761018	OROABIRSGAXVHU-UHFFFAOYSA-N	284.271	3.094	30	30	CGEC	
CCOC(=O)/C(Cl)=N\Nc1ccc(C)c(Cl)c1	95696951	DEPVJCSQDKUXOM-XNTDXEJSSA-N	275.135	3.176	30	30	CGEC	
CCC=NOCc1c(F)c(F)c(F)c(F)c1F	306146131	BOPZGAUHLLBMFA-UHFFFAOYSA-N	253.170	3.295	30	30	CGEC	
COCCC/N=C(/S)Nc1cc(C)c(C)cc1C	13658734	GHXJVGLCBVQUMM-UHFFFAOYSA-N	266.410	3.346	30	30	CGEC	
C=CCC[C@@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C	34400528	HCCCYDLUFISNCU-LLVKDONJSA-N	285.384	3.188	30	30	CGEC	
CC1=CC(=O)C([C@H](C)CCCC(C)C)=C(O)C1=O	100067174	LVIYJPUFTCELQM-SNVBAGLBSA-N	250.338	3.359	30	30	CGEC	
CCC(CC)=NOc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	4301117	XJDRWVXYLCZUDD-UHFFFAOYSA-N	267.241	3.058	30	30	CGEC	
O=C(O)c1ccc(NN=Cc2ccc3ccccc3n2)cc1	741449177	LFKJFFRDGFXBGZ-UHFFFAOYSA-N	291.310	3.379	30	30	CGEC	
CCOC(=O)c1ccc(C#Cc2ccccc2)cc1	2245476	JOXFGLUYWQJUQC-UHFFFAOYSA-N	250.297	3.263	30	30	CGEC	
[N-]=[N+]=Nc1ccc([N+](=O)[O-])cc1I	87667266	KQBPKHABRUPQBS-UHFFFAOYSA-N	290.020	3.141	30	30	CGEC	
Cc1cccc(NN=C2C(=O)C=Cc3ccccc32)c1	252428524	JUDAMXIKKODEKA-UHFFFAOYSA-N	262.312	3.407	30	30	CGEC	
N#Cc1c(O)nsc1Nc1ccccc1C(F)(F)F	15924356	RVAGAHLIJPXBEV-UHFFFAOYSA-N	285.250	3.483	30	30	CGEC	
CCCON=C1C(=O)N(c2ccccc2)c2ccccc21	254845362	BREYHEUBDOKYFX-UHFFFAOYSA-N	280.327	3.496	30	30	CGEC	
C#Cc1ccc(Br)c(Br)c1	136025602	KQGMSDQTSDSZSL-UHFFFAOYSA-N	259.928	3.193	30	30	CGEC	
COc1ccc(N/N=C2\C(=O)C=Cc3ccccc32)cc1	17327079	YUDIFCUWAGAVFK-ZPHPHTNESA-N	278.311	3.107	30	30	CGEC	
Cc1csc(C(=O)O/N=C/c2ccc(C#N)cc2)c1	82637	MHQZGEJCFOMMSI-LZYBPNLTSA-N	270.313	3.119	30	30	CGEC	
C=C(Br)CNCc1ccc(Cl)cc1	37681174	BREWGQVJPIVGRM-UHFFFAOYSA-N	260.562	3.338	30	30	CGEC	
O=C(OCc1ccccc1)N1CCC[C@@H](CCS)C1	95079021	OADJCBVTQYYKKX-ZDUSSCGKSA-N	279.405	3.355	30	30	CGEC	
C=CC[C@@H]1CC(=O)N(c2ccc(C(C)(C)C)cc2)C1=O	100384479	FTEYOCFCTFSLGJ-GFCCVEGCSA-N	271.360	3.440	30	30	CGEC	
N#C[C@@H](c1ccc(Cl)cc1)c1n[nH]c(=O)c2ccccc12	95932292	YLLNBMOYOCKJFI-AWEZNQCLSA-N	295.729	3.232	30	30	CGEC	
Cc1ccc(C(=O)ON=Cc2ccc(N(C)C)cc2)cc1	254818309	FRUSCHINENZAQR-UHFFFAOYSA-N	282.343	3.252	30	30	CGEC	
COC(=O)c1ccc(N=Cc2cccnc2Cl)c(F)c1	254398816	DSMBOIXJZDVGKD-UHFFFAOYSA-N	292.697	3.411	30	30	CGEC	
OCc1ccc(C(F)(C(F)(F)F)C(F)(F)F)cc1	521399224	GKVZAWSAJJIQMI-UHFFFAOYSA-N	276.151	3.468	30	30	CGEC	
CN(C)CC(=O)C=C1c2ccccc2CCc2ccccc21	1482014	DRNINDKQWDOFMO-UHFFFAOYSA-N	291.394	3.348	30	30	CGEC	in-man
COC(=O)[C@@H](N=Cc1ccccc1)c1ccccc1	2265269957	CQQDENKZGHVZPX-HNNXBMFYSA-N	253.301	3.020	30	30	CGEC	
Oc1ccc(Br)cc1/C=N/Cc1cccnc1	97998	SSJLADKOGNYPCK-CXUHLZMHSA-N	291.148	3.169	30	30	CGEC	
CC[C@@H](C#N)C(O)(c1ccccc1)c1ccccc1	5921921	ZDTPCZLGZKXXGW-AWEZNQCLSA-N	251.329	3.472	30	30	CGEC	
CC(=O)c1c(C)nc(S)c(C#N)c1-c1cccs1	127424	IOVNUCBOCOSPGO-UHFFFAOYSA-N	274.370	3.482	30	30	CGEC	
CC(C)(C)OC(=O)NCC#Cc1ccccc1Cl	96344856	GQQPNBGKFXBTAM-UHFFFAOYSA-N	265.740	3.216	30	30	CGEC	
N#C[C@]1(c2cccc(Br)c2)CC1(F)F	39325689	LJFHIXQBKUXFFP-VIFPVBQESA-N	258.065	3.249	30	30	CGEC	
CCOC(=O)c1ccc(C#Cc2ccc(N(C)C)cc2)cc1	888084699	DKDCRSJSQSMKFY-UHFFFAOYSA-N	293.366	3.329	30	30	CGEC	
ON=C(Cc1nc2ccccc2[nH]1)c1cccs1	606355900	RNXDQPRNNRNWSG-UHFFFAOYSA-N	257.318	3.045	30	30	CGEC	
C/C(=N\OC(=O)c1ccc(Cl)cc1)c1ccc[nH]1	59593237	PHKKXEYUHFPNNN-CXUHLZMHSA-N	262.696	3.249	30	30	CGEC	
CC(C)(C)OC(=O)N[C@H]1CCc2cccc(C#N)c21	261246017	YBEBUSACTKJCNX-LBPRGKRZSA-N	258.321	3.070	30	30	CGEC	
C/C(=N\Cc1ccc2c(c1)OCO2)c1ccccc1O	97720	PTZNNSQNWBJDFK-GZTJUZNOSA-N	269.300	3.130	30	30	CGEC	
C=C[C@H](C)c1c(CCC)nc(-c2ccccn2)[nH]c1=O	13468401	HBVRLPIDRMMZGW-NSHDSACASA-N	269.348	3.074	30	30	CGEC	
CCCCCC#CC(=O)N=c1[nH]c2cc(C)c(C)cc2[nH]1	3138403	GSVNBXDYOGLKKJ-UHFFFAOYSA-N	283.375	3.124	30	30	CGEC	
CCON=Cc1c[nH]c2ccc(Br)cc12	4107036	NAPUTMHXBJYVNI-UHFFFAOYSA-N	267.126	3.301	30	30	CGEC	
N#CC[C@](O)(c1ccccc1)c1ccccc1Cl	33506260	MGXGWVQXYJJOQW-HNNXBMFYSA-N	257.720	3.490	30	30	CGEC	
C#C[C@@](C)(CC)OC(=O)NC(=O)c1c(F)cccc1Cl	2161446	XPGREMAKFZMOLC-AWEZNQCLSA-N	297.713	3.147	30	30	CGEC	
C[C@H](C(=O)O)c1ccc([C@@H]2CCC/C(=N/O)C2)cc1	4214656	IQPPOXSMSDPZKU-WIFDLYPDSA-N	261.321	3.363	30	30	CGEC	in-man
Fc1ccccc1NC(=S)N/N=C/c1ccccc1	127912	STMPJSHTHJLZSC-MHWRWJLKSA-N	273.336	3.146	30	30	CGEC	
CCN(/C=C/C(=O)c1cc(Cl)c(C)cc1O)CC	2574027	DXUCXBYTSFDWEF-VOTSOKGWSA-N	267.756	3.392	30	30	CGEC	
CSc1scc2c1C(=O)/C(=C/N(C)C)CC2	100218212	SBORPYWLRSWZTD-SOFGYWHQSA-N	253.392	3.044	30	30	CGEC	
N#Cc1c(Cl)cccc1NCCCN1CCCCC1	3170938	YDOADEHLQCGVDG-UHFFFAOYSA-N	277.799	3.500	30	30	CGEC	
Cc1ccc(C(=O)ON=C2CCCc3occc32)cc1	254701138	SFYWQQYLZYRHPF-UHFFFAOYSA-N	269.300	3.485	30	30	CGEC	
COC(=O)[C@@H](CC=O)c1ccc(OCc2ccccc2)cc1	35929149	ANNFUQJVOWDOJC-KRWDZBQOSA-N	298.338	3.111	30	30	CGEC	
C=CCCCCC[C@@H]1O[C@@H]1[C@@H](O)C#CC#CCCC	5819551	NLFJDDYYSDVHFW-YESZJQIVSA-N	260.377	3.058	30	30	CGEC	biogenic
C/C(=N\OC(=O)c1ccccc1)C(=O)c1ccccc1	31318806	ZNZDJSGUWLGTLA-SFQUDFHCSA-N	267.284	3.102	30	30	CGEC	
N#Cc1cnn2c(-c3cccc(C(F)(F)F)c3)ccnc12	110757	NQUBBTRUCLIRBR-UHFFFAOYSA-N	288.232	3.287	30	30	CGEC	
COc1cccc2c1OC1=C(C2)C(=O)CC(C)(C)C1	138064	QPUIRWKOMDHNGL-UHFFFAOYSA-N	258.317	3.273	30	30	CGEC	
CSC(=CC(=O)c1cccc([N+](=O)[O-])c1)SC	95629815	LNABYIAUVCHZCT-UHFFFAOYSA-N	269.347	3.345	30	30	CGEC	
S=C(N/N=C/C=C/c1ccccc1)N[C@H]1C[C@H]2CC[C@H]1C2	105391455	DVGSPFCAJAEAFV-WDLVRTKMSA-N	299.443	3.338	30	30	CGEC	
COC(=O)c1sccc1N/N=C/c1ccc(F)cc1	4324024	DSOGIQWZWCJJKR-OVCLIPMQSA-N	278.308	3.120	30	30	CGEC	
O=C(ON=C1CCCc2occc21)c1ccccc1	254348127	HDWCQSQELAASEP-UHFFFAOYSA-N	255.273	3.177	30	30	CGEC	
CC1(C)OB([C@H]2COC[C@@H]2c2ccccc2)OC1(C)C	2265385115	CZUUUFLEAFIYDN-KGLIPLIRSA-N	274.169	3.263	30	30	CGEC	
CS(=O)(=O)c1scc(-c2ccccc2Cl)c1C#N	124855	YCBAZUSXHMKMIG-UHFFFAOYSA-N	297.788	3.344	30	30	CGEC	
C/C(=N\Cc1ccc(C#N)cc1)c1ccccc1O	97693	UIHMNSCPXGCLQK-LDADJPATSA-N	250.301	3.273	30	30	CGEC	
O=C(C=CNCc1cccc(C(F)(F)F)c1)C(F)(F)F	2265270084	OYWODZXJULYCJP-UHFFFAOYSA-N	297.198	3.440	30	30	CGEC	
C=CCN(CC=C)c1c(C)cc(OC(=O)NC)cc1C	2033963	FBEHFRAORPEGFH-UHFFFAOYSA-N	274.364	3.200	30	30	CGEC	in-vitro
COC1=C(F)[C@@]2(F)CC[C@@]1(F)C(F)(F)C2(F)F	136864756	OTNWNQMMAGNNDG-BQBZGAKWSA-N	264.140	3.309	30	30	CGEC	
O[C@](C#Cc1ccccc1)(C1=COCCC1)C(F)(F)F	223729526	CXOFZKUTARIYQY-CQSZACIVSA-N	282.261	3.026	30	30	CGEC	
CCSc1ncc(C=Nc2ccc(OC)cc2)n1C	254296412	DZSKQCOOHBFXJD-UHFFFAOYSA-N	275.377	3.291	30	30	CGEC	
CCc1ccc(B2OC(C)(C)C(C)(C)O2)cc1Cl	307513574	NVMHLIUONOGQPT-UHFFFAOYSA-N	266.577	3.202	30	30	CGEC	
CC1(C)OB(C[C@@H]2CC(=O)C23CC(F)(F)C3)OC1(C)C	2265385264	YDRXDXPBJLMODF-VIFPVBQESA-N	286.127	3.083	30	30	CGEC	
O=[N+]([O-])c1cc(N=Cc2ccc(O)cc2)ccc1F	1080675644	GKFONABYUZWFSC-UHFFFAOYSA-N	260.224	3.190	30	30	CGEC	
CC(C)(C)OC(=O)NCC/N=C/c1ccc(Cl)cc1	3078791	QMASBNMLQSLPTE-MHWRWJLKSA-N	282.771	3.284	30	30	CGEC	
Cc1ccc(S(=O)(=O)OCC23C=CC(CC2)CC3)cc1	2154430	KQLLAMJUDQRXCG-UHFFFAOYSA-N	292.400	3.447	30	30	CGEC	
C#C[C@](C)(CC)OC(=O)NC(=O)c1ccccc1Cl	2161451	ALHGPESJTIVKJV-CQSZACIVSA-N	279.723	3.008	30	30	CGEC	
CCC[C@@H]1c2ccsc2CCN1/C(S)=N\C	13658570	CZAMDQHGPVQUGN-SNVBAGLBSA-N	254.424	3.363	30	30	CGEC	
CSc1nc(-c2ccccc2)nc(SC)c1C#N	132131	ZQILNQPJEWZMRX-UHFFFAOYSA-N	273.386	3.459	30	30	CGEC	
C/N=C1\O[C@H](c2ccc(Cl)cc2)[C@H]2CCCCN12	33872134	HYDNWJGWWLQFEH-ZJWOPCONSA-N	264.756	3.252	30	30	CGEC	
N#Cc1ccc(Br)cc1OCC(F)(F)F	123445175	LTGCRGUUHCPENL-UHFFFAOYSA-N	280.043	3.262	30	30	CGEC	
CC1(C)OB(c2cncc(-c3ccc(F)cc3)c2)OC1(C)C	200995557	BFULBRIFVGNWEW-UHFFFAOYSA-N	299.154	3.187	30	30	CGEC	
N#CCCN(Cc1cccs1)C(=O)c1cccs1	4325334	QPEDSUPIGRGMGV-UHFFFAOYSA-N	276.386	3.366	30	30	CGEC	
Sc1nnc(-c2cccs2)n1N=Cc1cccs1	254707598	BBSKPRBMKRPTOV-UHFFFAOYSA-N	292.414	3.239	30	30	CGEC	
O/N=C/c1ccnc(SCc2ccc(Cl)cc2)n1	13123251	REEDVDILIBSBBH-VIZOYTHASA-N	279.752	3.230	30	30	CGEC