smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
N#C/C(=C\Nc1ccccn1)S(=O)(=O)Cc1ccco1	18038008	BJXVLWRVLDHCOF-FMIVXFBMSA-N	289.316	2.066	50	30	CEGC	
CC(C)(C)OC(=O)NNCc1ccc2c(c1)CCO2	97758946	AATKCQNMMMGWPM-UHFFFAOYSA-N	264.325	2.151	50	30	CEGC	
O=C(NN=Cc1ccc([N+](=O)[O-])cc1)Nc1ccncc1	254876528	PTYYAWFFUHMJFE-UHFFFAOYSA-N	285.263	2.145	50	30	CEGC	
CC(C)C(=O)NNC(=O)c1cc2sccc2s1	108119	QWCCIEBHFCRFOW-UHFFFAOYSA-N	268.363	2.380	50	30	CEGC	
CC(=O)Oc1ccc([N+](=O)[O-])c(CBr)c1	138544741	KOUZVTTXFAUENG-UHFFFAOYSA-N	274.070	2.415	50	30	CEGC	
C[C@@H]1CN(CCI)C[C@@H]1C	307029258	IXYWDVHWQKUALK-OCAPTIKFSA-N	253.127	2.009	50	30	CEGC	
COC(=O)[C@H](Br)c1ccc2c(c1)OCO2	36461146	NPKATACLAVJRPB-SECBINFHSA-N	273.082	2.024	50	30	CEGC	
N#C/C(=C\Nc1ncccn1)C(=O)c1cccs1	94893	BDVCNPJIHMYEHW-CMDGGOBGSA-N	256.290	2.240	50	30	CEGC	
COC(=O)c1ccc(Br)cc1N=C=O	238380453	HNHNZSIVFIAXDD-UHFFFAOYSA-N	256.055	2.203	50	30	CEGC	
CCOC(=O)NC(=O)/C(C#N)=C/Nc1ccc(F)cc1F	3119030	ZPRZWIMICNUNOZ-BQYQJAHWSA-N	295.245	2.057	50	30	CEGC	
OC[C@@H](Br)CC(F)(F)Br	2530831	ZQLMPCIDNLNBFK-VKHMYHEASA-N	267.895	2.120	50	30	CEGC	
C/C(=C\C#N)Nc1c(C)n(C)n(-c2ccccc2)c1=O	100220301	QFMOGESHHMNBSZ-PKNBQFBNSA-N	268.320	2.324	50	30	CEGC	
CCOC(=O)Nc1ccccc1C(=O)NCCCl	33608379	WTMZMXJPRLKVED-UHFFFAOYSA-N	270.716	2.224	50	30	CEGC	
C[Si](C)(C)O[C@@H](N1CCOCC1)C(F)(F)F	195966847	ZEPGTXLXUWKETC-MRVPVSSYSA-N	257.328	2.059	50	30	CEGC	in-vitro
Cc1noc(C)c1C(=O)NNC(=O)c1cccc(Cl)c1	112122	CVFVSPWHUWWABT-UHFFFAOYSA-N	293.710	2.020	50	30	CEGC	
CC1(C)CCc2cc(/C=N/C(C#N)=C(\N)C#N)ccc2O1	20443005	NOHSLSKXJVFMHA-OUTKMQMGSA-N	280.331	2.427	50	30	CEGC	
CC[C@H](C)COc1ccc(B(O)O)cc1OC[C@H](C)CC	196843015	PSHUSFJMXHPOSM-QWHCGFSZSA-N	294.200	2.216	50	30	CEGC	
O=c1oc2ccccc2n1CCCBr	6886129	OMCQBXJRMGMJEE-UHFFFAOYSA-N	256.099	2.380	50	30	CEGC	
IC[C@H]1CC[C@]2(CCCOC2)O1	306510574	DDUQAXLNEJKFOQ-BDAKNGLRSA-N	282.121	2.150	50	30	CEGC	
COc1ccccc1OCC(=O)O[Si](C)(C)C	195810418	LVOQZZKSSUCINI-UHFFFAOYSA-N	254.358	2.452	50	30	CEGC	
FC1(F)CC[C@H](CI)OC1	725464552	CZOSXLYWRTUQDV-RXMQYKEDSA-N	262.037	2.236	50	30	CEGC	
CC[C@@H](C(=O)NNC(=O)c1ccccc1N)c1ccccc1	2160998	OTRFZFWIKBJPDK-CYBMUJFWSA-N	297.358	2.224	50	30	CEGC	
COc1ccc2c(c1)CC[C@H](Br)[C@H]2O	39471106	CSDLOOIGBHGMMI-QWRGUYRKSA-N	257.127	2.438	50	30	CEGC	
O=C1OC(=O)c2ccccc2C1=NNc1ccccc1	254876933	JRVCMSMLVVCPHQ-UHFFFAOYSA-N	266.256	2.200	50	30	CEGC	
CN(CCI)C(=O)OC(C)(C)C	149440092	VZNODZSGUYBVKM-UHFFFAOYSA-N	285.125	2.288	50	30	CEGC	
IC[C@@H]1CC[C@H](C2CC2)O1	306367917	AWZSXTJGUIPKIU-JGVFFNPUSA-N	252.095	2.379	50	30	CEGC	
Cn1c(NC(=O)[C@H](F)CCl)nc2ccccc21	5588912	QOLFHIJVKBUKLR-SSDOTTSWSA-N	255.680	2.089	50	30	CEGC	
COC(=O)CCN(CCCl)Cc1ccccc1	95859073	MERNVJRINBWOSM-UHFFFAOYSA-N	255.745	2.291	50	30	CEGC	
CCOC(=O)[C@@H](Br)c1csc(C)n1	238293585	XSSIWNGXOYWZBT-ZETCQYMHSA-N	264.144	2.451	50	30	CEGC	
CNc1ccccc1C(=O)N/N=C/c1ccc2c(c1)OCO2	145255	MDJXFQUTDBRJHI-GIJQJNRQSA-N	297.314	2.221	50	30	CEGC	
C[C@@H](CC(=O)CBr)NC(=O)OC(C)(C)C	128904313	IKDRGCZVWLDJGF-ZETCQYMHSA-N	280.162	2.254	50	30	CEGC	
ClCCOCCC(OCCCl)OCCCl	1671027	QHRNWCLHOBWELK-UHFFFAOYSA-N	279.591	2.469	50	30	CEGC	
O=C(NN=C1CC(=O)c2ccccc21)c1ccccc1	1080666222	PMNYBSWWDQKGSH-UHFFFAOYSA-N	264.284	2.407	50	30	CEGC	
C[C@H]1CN(SSN2C[C@H](C)O[C@H](C)C2)C[C@@H](C)O1	18042516	HKFSGPJTXXTDTB-BKUVIOGVSA-N	292.470	2.416	50	30	CEGC	
CCN1CC[C@H]2[C@H](CCC[C@H]2O)[C@H]1Br	604934863	CMYBWGAJIWVGPX-MMWGEVLESA-N	262.191	2.210	50	30	CEGC	
Cc1ccc(N2CC[C@H](Br)C2=O)cc1	49454674	CBHGLEBQOJIZEU-JTQLQIEISA-N	254.127	2.495	50	30	CEGC	in-vitro
O=C1CC2(CCC2)[C@@](F)(CI)O1	725343517	CONTVEYZSQHKRE-MRVPVSSYSA-N	284.068	2.204	50	30	CEGC	
NC(=O)c1cccc(N(CCCl)CCCl)c1	1558021	XTSGLHDJEPIPGE-UHFFFAOYSA-N	261.152	2.070	50	30	CEGC	
COC(=O)c1cccc(CBr)c1C#N	83255340	HVSUMZSNMHFTQR-UHFFFAOYSA-N	254.083	2.240	50	30	CEGC	
CC(C)C[C@@H](NC(=O)CCl)C(=O)OC(C)(C)C	299805551	UJLBUSWWABLMPG-SECBINFHSA-N	263.765	2.098	50	30	CEGC	
O=S(=O)(O)SCCNCc1cccc2ccccc12	33865968	OEAZUPBIMWLXMV-UHFFFAOYSA-N	297.401	2.465	50	30	CEGC	
CC(C)(C)C(=O)NNc1ncnc2sccc12	116021	OQKCKLJQSNACER-UHFFFAOYSA-N	250.327	2.181	50	30	CEGC	
CN(C)C(C=CNc1ccc(O)cc1)=C(C#N)C#N	2265269974	IZUOBSYLVUVGAG-UHFFFAOYSA-N	254.293	2.181	50	30	CEGC	
CC(C)(C)OC(=O)N1C[C@@H]2[C@@H](CBr)[C@@H]2C1	307325685	GTISNJXNSYZFRG-PSVAKVPMSA-N	276.174	2.494	50	30	CEGC	
O=C1CC2(CCC2)[C@](F)(CI)O1	725343518	CONTVEYZSQHKRE-QMMMGPOBSA-N	284.068	2.204	50	30	CEGC	
COC(=O)NNc1ncc(C(F)(F)F)cc1Cl	1043043	DRXKHIPLNXNVNC-UHFFFAOYSA-N	269.610	2.437	50	30	CEGC	
CC(C)[C@@]12C[C@H]1[C@H](C)C[C@@H]2NNC(=O)c1ccncc1	256070194	KCGOJFBGYJTXFU-DSRCVFDASA-N	273.380	2.387	50	30	CEGC	
Cn1c(=O)sc2cc(CBr)ccc21	140916443	GSAPDPCHDJTVQB-UHFFFAOYSA-N	258.140	2.495	50	30	CEGC	
CO[Si](C)(C)c1c(F)c(F)c(F)c(F)c1F	195783067	CEEVCOGSFYACND-UHFFFAOYSA-N	256.246	2.441	50	30	CEGC	
CCN1CC[C@@H]2[C@H](O)CCC[C@H]2[C@@H]1Br	604934861	CMYBWGAJIWVGPX-LNFKQOIKSA-N	262.191	2.210	50	30	CEGC	
CCOC(=O)C(=O)[C@H](Br)Cc1ccccc1	140910327	CGNJOYUSPNGALU-SNVBAGLBSA-N	285.137	2.125	50	30	CEGC	
CN1C(=O)CCc2cc(C(=O)CBr)ccc21	34212380	BSPMMYCVEVGXBD-UHFFFAOYSA-N	282.137	2.173	50	30	CEGC	in-vitro
COc1ccc(N(C)C(=O)CBr)cc1	21993706	FSHYYXSENNHGKR-UHFFFAOYSA-N	258.115	2.053	50	30	CEGC	
O=C1C[C@@]2(CCc3c(Br)cccc32)C(=O)O1	232482027	MVZOAMHXYWDQGT-GFCCVEGCSA-N	281.105	2.107	50	30	CEGC	
CC(C)(C)OC(=O)N1C[C@H]2[C@@H](Br)[C@H]2C1	667362285	DJOQQTFAEPYOSQ-RNLVFQAGSA-N	262.147	2.247	50	30	CEGC	
N#C/C(N)=C(C#N)/N=C/c1ccc(C(F)(F)F)cc1	80154	SJUQTAIYOUPBDX-RDJDHEBHSA-N	264.210	2.342	50	30	CEGC	
CO[Si](CCCOc1ccccc1)(OC)OC	195775326	VUHPZDVFOAYSLG-UHFFFAOYSA-N	256.374	2.334	50	30	CEGC	
CC[C@H](C)[C@H](NC(=O)C(F)(F)F)C(=O)O[Si](C)(C)C	195784650	PJGCYZHBTYCJIE-YUMQZZPRSA-N	299.365	2.458	50	30	CEGC	
COC(=O)c1nccc(Cl)c1CBr	95616772	MULIZQKYVXIKQM-UHFFFAOYSA-N	264.506	2.417	50	30	CEGC	
O=C(CCl)N1CCN(CC=Cc2ccccc2)CC1	2265287761	XCTWOKLQZCXYGK-UHFFFAOYSA-N	278.783	2.083	50	30	CEGC	
Cc1cc(C(=O)NNc2ccc(Cl)cc2)no1	152299	HEUYRRNRMBUJQQ-UHFFFAOYSA-N	251.673	2.393	50	30	CEGC	
Cc1ccc(NNC(=O)c2ccc(Cl)cc2)nn1	92868	PTNWYMABEBWFTE-UHFFFAOYSA-N	262.700	2.195	50	30	CEGC	
C=CC(=O)OCCCCCOC(=O)[C@H](C)Br	33611476	ILSWEUDQMRFOAY-VIFPVBQESA-N	293.157	2.213	50	30	CEGC	
CCc1ccccc1NNC(=O)c1snnc1C	148624	LVMVFDQQVFLNRZ-UHFFFAOYSA-N	262.338	2.166	50	30	CEGC	
O=C1[C@H]2CCCC[C@H]2C(=O)N1CCCCBr	103820223	SRPOBUPCZPCBAU-AOOOYVTPSA-N	288.185	2.337	50	30	CEGC	
O=C1[C@H](Br)CCN1Cc1ccc(F)cc1	82606537	HDTQESZNKSYXKN-SNVBAGLBSA-N	272.117	2.322	50	30	CEGC	
ICCCO[C@H]1CCCCO1	34607757	BOUGTWGUWOJILO-QMMMGPOBSA-N	270.110	2.355	50	30	CEGC	
O=C(N/N=C/c1coc2ccccc2c1=O)c1ccco1	75023	QPWYTVJOHDQBDN-LZYBPNLTSA-N	282.255	2.150	50	30	CEGC	
C[Si](C)(C)O[C@H](N1CCOCC1)C(F)(F)F	195966840	ZEPGTXLXUWKETC-QMMMGPOBSA-N	257.328	2.059	50	30	CEGC	in-vitro
CCC[C@@H]1OO[C@@]1(CC)C(=O)OC(C)(C)C[C@@H](C)O	114190572	FDYJJZSTLMIKEN-UHIISALHSA-N	274.357	2.358	50	30	CEGC	
BrC[C@@H]1COCCN1Cc1ccccc1	82049760	OJWVKKGXRCSUAF-GFCCVEGCSA-N	270.170	2.282	50	30	CEGC	
N#CC(N)=C(C#N)N=Cc1cccc(Br)c1	2265222004	XNWVKHOTLNWOOI-UHFFFAOYSA-N	275.109	2.085	50	30	CEGC	
NNC(=O)Nc1ccc(C(F)(F)F)cc1Cl	110826	PKERJUGTFSKYJS-UHFFFAOYSA-N	253.611	2.354	50	30	CEGC	
Cc1ccc(NNC(=O)c2snnc2C)c(C)c1	151789	COWOKMVYEKTHQY-UHFFFAOYSA-N	262.338	2.220	50	30	CEGC	
O=C(CI)c1cccc(F)c1	200144664	IFNFZBDMDMQSRH-UHFFFAOYSA-N	264.037	2.443	50	30	CEGC	
CN(C)C(C=CNc1ccc(C#N)cc1)=C(C#N)C#N	2265269970	HAASBDMHPOSVOU-UHFFFAOYSA-N	263.304	2.347	50	30	CEGC	
Cc1ccc(S(=O)(=O)I)cc1	137450143	YDZYREHHCRHTRZ-UHFFFAOYSA-N	282.102	2.119	50	30	CEGC	
O=C(NN=Cc1ccc([N+](=O)[O-])o1)c1cccs1	254754047	AKBPCJXSFLISFL-UHFFFAOYSA-N	265.250	2.013	50	30	CEGC	
O=C1CC(c2ccccc2)CC(=O)C1Br	102244932	PZMBPUUXXSWXEW-UHFFFAOYSA-N	267.122	2.466	50	30	CEGC	
COc1cc(C=NNC(=O)c2cccs2)ccc1O	254703850	SSBKRCFODRDMFY-UHFFFAOYSA-N	276.317	2.226	50	30	CEGC	
O=c1[nH]c(CBr)nc2ccc(Cl)cc12	88107946	CDEMBKUWQFMJMW-UHFFFAOYSA-N	273.517	2.471	50	30	CEGC	
O[C@@H]1C[C@@H]2CN(Cc3ccccc3)[C@H]1[C@@H]2Br	238791419	FTTFJOMXKVYTED-FDYHWXHSSA-N	282.181	2.015	50	30	CEGC	
IC[C@@H]1C[C@@H]2CCC[C@@H]2O1	616583007	TUOKGPUGQNUMBW-FXQIFTODSA-N	252.095	2.379	50	30	CEGC	
NC(=O)[C@]1(c2ccc(Cl)cc2Cl)O[C@H]1Cl	6091979	XCWKEQWYRJVKOK-VXNVDRBHSA-N	266.511	2.269	50	30	CEGC	
ClCc1ncc(I)c(Cl)n1	87287741	QMJLGNDANQYUGX-UHFFFAOYSA-N	288.903	2.473	50	30	CEGC	
CN(C)C=NC(=O)C(C#N)=Cc1ccc(Cl)cc1	2265276272	JYQHZVCPLGFQCC-UHFFFAOYSA-N	261.712	2.363	50	30	CEGC	
CS/C(=C(/C#N)S(=O)(=O)C(C)C)N1CCCCC1	125195	RXNLJVBRWMUHOW-QXMHVHEDSA-N	288.438	2.351	50	30	CEGC	
NC(=O)[C@]1(c2ccc(Cl)cc2Cl)O[C@@H]1Cl	6091982	XCWKEQWYRJVKOK-IONNQARKSA-N	266.511	2.269	50	30	CEGC	
O[C@H]1C[C@@H]2CN(Cc3ccccc3)[C@H]1[C@H]2Br	102225674	FTTFJOMXKVYTED-MROQNXINSA-N	282.181	2.015	50	30	CEGC	
COC(=O)c1ccc(CBr)c(OC(C)=O)c1	34419897	QFYULPMDFDDDME-UHFFFAOYSA-N	287.109	2.293	50	30	CEGC	
CN(CCC(=O)CBr)C(=O)OC(C)(C)C	128971929	CQPKYRNHFBSXDY-UHFFFAOYSA-N	280.162	2.207	50	30	CEGC	
CC(=O)O[C@H](CBr)CCBr	2567780	VZAIOAXQXLNVCN-LURJTMIESA-N	273.952	2.098	50	30	CEGC	
NNC(=O)CSCCOc1ccc(Cl)cc1Cl	2170115	RLARPIDYCZDGPB-UHFFFAOYSA-N	295.191	2.095	50	30	CEGC	
I[C@@H]1CCC[C@H]2CCO[C@@H]21	725343506	LROJVYJZYPMOKA-RNJXMRFFSA-N	252.095	2.379	50	30	CEGC	
O=C(Cl)COc1ccc(I)cc1	39406704	DXYJATYNWNDZJC-UHFFFAOYSA-N	296.491	2.435	50	30	CEGC	
NNC(=O)c1csc(-c2ccc(C(F)(F)F)cc2)n1	77709	HRBRIDBFQYAJKZ-UHFFFAOYSA-N	287.266	2.432	50	30	CEGC	
CC(C)NC(=O)NNc1ccc(-c2csnn2)cc1	106732	HITLTSPSHZLQNE-UHFFFAOYSA-N	277.353	2.240	50	30	CEGC	
BrCCn1cc(Br)cn1	35529253	XJVRVRLVPRSAAK-UHFFFAOYSA-N	253.925	2.041	50	30	CEGC	
NNC(=O)c1cc2c(s1)-c1cc(F)ccc1OC2	2509871	CVJPQXDVSGQTOS-UHFFFAOYSA-N	264.281	2.050	50	30	CEGC	
CC[C@@H](NC(=O)OC(C)(C)C)C(=O)CBr	128862396	UWIOYJAFUGYQHO-SSDOTTSWSA-N	280.162	2.254	50	30	CEGC	
CSC(N[C@H](C(=O)O)c1ccccc1)=C(C#N)C#N	20458310	DUPLULOKWSFYEN-NSHDSACASA-N	273.317	2.024	50	30	CEGC	
O=C(O)c1cc([N+](=O)[O-])ccc1CBr	88611614	VJQUJFBMLKJQIY-UHFFFAOYSA-N	260.043	2.188	50	30	CEGC	
NNC(=O)c1ccc(Oc2ccc(Cl)cc2)nc1	123111	XGLGOGFHGNYKTL-UHFFFAOYSA-N	263.684	2.131	50	30	CEGC	
NNC(=O)Cc1csc(-c2cccc(-n3cccc3)c2)n1	120401	CWEYAEWDEJPURG-UHFFFAOYSA-N	298.371	2.133	50	30	CEGC	
Cc1cc(Cl)ccc1NNC(=O)c1ccno1	147514	AVBWBWACJZWPJQ-UHFFFAOYSA-N	251.673	2.393	50	30	CEGC	
COC(=O)[C@H](Br)Cc1ccc(C)cc1	20272474	GMIBCAWRTDYVQI-SNVBAGLBSA-N	257.127	2.474	50	30	CEGC	
Cc1ccc([N+](=O)[O-])c(C(=O)N/N=C/c2cccnc2)c1	68089	AWHZCLVLFSUAPD-CXUHLZMHSA-N	284.275	2.062	50	30	CEGC	
O[C@H]1C[C@@H]2CN(Cc3ccccc3)[C@H]1[C@@H]2Br	95932281	FTTFJOMXKVYTED-YVECIDJPSA-N	282.181	2.015	50	30	CEGC	
O=C(NN=Cc1cnc(N2CCCC2)s1)c1ccco1	254703146	NRSJQWQIBDGUKF-UHFFFAOYSA-N	290.348	2.100	50	30	CEGC	
CSC1=C(C#N)C(=O)N[C@@H](c2ccccc2O)S1	138409	BMYPWEVZWIEMRP-LLVKDONJSA-N	278.358	2.352	50	30	CEGC	
COC(=O)c1sccc1NC(=O)C(Cl)Cl	140673	VXXODFOKJWCUPE-UHFFFAOYSA-N	268.121	2.277	50	30	CEGC	
CCOC(=O)N/N=C/c1ccc(N(C)C)cc1Cl	144026	CSFVZGHRAIDQNA-RIYZIHGNSA-N	269.732	2.486	50	30	CEGC	
O=C1C[C@]2(CCc3cc(Br)ccc32)C(=O)O1	127816034	FYJYRCCBSKKHMB-LBPRGKRZSA-N	281.105	2.107	50	30	CEGC	
CCC[C@@H]1OO[C@]1(CC)C(=O)OC(C)(C)C[C@@H](C)O	114190576	FDYJJZSTLMIKEN-SUNKGSAMSA-N	274.357	2.358	50	30	CEGC	
O=C1OC(=O)c2ccccc2C1=NNc1ccc(F)cc1	254557142	IJSKXPPTMPDWMB-UHFFFAOYSA-N	284.246	2.339	50	30	CEGC	
COc1cc(OC)c(OC)cc1/C=C/C(=O)Cl	205024351	RAXRSHWAHZRMQK-SNAWJCMRSA-N	256.685	2.491	50	30	CEGC	
O=C(CNc1ccc(F)cc1)NN=Cc1cccs1	254606677	CFKXSGTVJFKFCE-UHFFFAOYSA-N	277.324	2.449	50	30	CEGC	
N#CC(NCc1cccnc1)=C1C(=O)c2ccccc2C1=O	100395095	KYACXMGZWDQHOZ-UHFFFAOYSA-N	289.294	2.028	50	30	CEGC	
Cc1nc(C(=O)NNC(=O)c2ccc(Cl)cc2)cs1	120914	KTAHAIAPBLGIOT-UHFFFAOYSA-N	295.751	2.180	50	30	CEGC	
CC(=O)O[C@@H](Br)/C=C/CBr	60249110	ZPTZOBRTOWPGCN-YRFDSLTASA-N	271.936	2.222	50	30	CEGC	
CC1(C)OB(c2ccc(CBr)nc2)OC1(C)C	306575063	JDOLXZUTEDNTBG-UHFFFAOYSA-N	297.989	2.276	50	30	CEGC	
CCO[Si](OCC)(OCC)c1ccc(N(C)C)cc1	195767179	ZDAMOIHILBVHMU-UHFFFAOYSA-N	283.444	2.008	50	30	CEGC	
CC(=O)N(CC(=O)O[Si](C)(C)C)[Si](C)(C)C	195781948	VVWQARJVXPYDHM-UHFFFAOYSA-N	261.470	2.048	50	30	CEGC	
[N-]=[N+]=NCCCCCNC(=O)CI	714060576	UDIYTIHWMVDFBH-UHFFFAOYSA-N	296.112	2.018	50	30	CEGC	
O=C(CBr)[C@H]1CCc2ccccc2O1	95761675	HPTKNVTUACARLC-LLVKDONJSA-N	255.111	2.344	50	30	CEGC	
C[C@H]1CN(SSN2C[C@H](C)O[C@H](C)C2)C[C@H](C)O1	17823972	HKFSGPJTXXTDTB-FIQHERPVSA-N	292.470	2.416	50	30	CEGC	
BrC[C@H]1OC[C@H](COCc2ccccc2)O1	38527583	XRDOVVFGDQXDTR-RYUDHWBXSA-N	287.153	2.340	50	30	CEGC	
COc1ccc(OCCBr)cc1OC	71790799	DLLJBMQYFQERGB-UHFFFAOYSA-N	261.115	2.478	50	30	CEGC	
O=C1NC(c2ccccc2)(c2ccccc2)C(=O)O1	100120741	JEVIEYZRIYPTPK-UHFFFAOYSA-N	253.257	2.197	50	30	CEGC	
N=C(CSS(=O)(=O)O)NCCC1CCCCCC1	31599688	CYMGNLQIIHMKDZ-UHFFFAOYSA-N	294.442	2.450	50	30	CEGC	
CCN1CC[C@H]2[C@H](CCC[C@H]2O)[C@@H]1Br	604934864	CMYBWGAJIWVGPX-UKKRHICBSA-N	262.191	2.210	50	30	CEGC	
O=C(NN=Cc1c[nH]nc1-c1ccccc1)c1ccco1	254479271	PDNRWPPOOJTTQC-UHFFFAOYSA-N	280.287	2.434	50	30	CEGC	
CC1=C(C#N)S(=O)(=O)[C@@H](C#N)[C@H](c2ccccc2)C1	142835	PCVREDVFJBIXPK-JSGCOSHPSA-N	272.329	2.278	50	30	CEGC	
COC(=O)Cc1ccc(OCCBr)cc1	34488062	NCEPIIRKXIJJJM-UHFFFAOYSA-N	273.126	2.176	50	30	CEGC	
COC(=O)c1ncc(Cl)cc1CBr	95642721	NSQWRUQCYYRTMX-UHFFFAOYSA-N	264.506	2.417	50	30	CEGC	
O=C1[C@@H](Br)CCN1c1c(F)cccc1F	75771985	MYQISHSUKPPWJD-LURJTMIESA-N	276.080	2.465	50	30	CEGC	in-vitro
C[C@@H]1CC[C@H]2[C@@H](C)[C@H](O)O[C@@H]3O[C@@]4(C)CC[C@H]1[C@@]23OO4	43706658	BJDCWCLMFKKGEE-ZVHYSXKBSA-N	284.352	2.187	50	30	CEGC	
C[C@@H]1CN(C(=O)Cl)CCN1C(=O)OC(C)(C)C	139134577	ZGNUEQDNAAGMNY-MRVPVSSYSA-N	262.737	2.286	50	30	CEGC	
O=C[C@H](I)Cc1ccccc1	44138495	FGXOGVFQSMIASH-SECBINFHSA-N	260.074	2.232	50	30	CEGC	
C[C@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cl	139125402	BSLGONYLMNUSQK-QMMMGPOBSA-N	262.737	2.286	50	30	CEGC	
O=C1c2ccccc2C(=O)N1C/C=C/CBr	38980395	SEQICEWHVVSOCY-ONEGZZNKSA-N	280.121	2.234	50	30	CEGC	
CN(C)n1cccc1/C=N/NC(=O)c1ccc(Cl)cc1	148826	OFCBFROPQJYXNF-MHWRWJLKSA-N	290.754	2.103	50	30	CEGC	
COc1ccccc1N1CC[C@H](Br)C1=O	49454685	WLECSZULVRGCDE-QMMMGPOBSA-N	270.126	2.195	50	30	CEGC	
COC(C=CNc1ccc([N+](=O)[O-])cc1)=C(C#N)C#N	2265276399	JNRNERYXONJVER-UHFFFAOYSA-N	270.248	2.468	50	30	CEGC	
CCC1(CC)c2ccccc2-c2ccc(B(O)O)cc21	197457992	LJXCAJRBJDNXDM-UHFFFAOYSA-N	266.149	2.453	50	30	CEGC	
Cc1c(O[Si](C)(C)C(C)(C)C)cccc1B(O)O	202645369	BNUSQQLYRAAEHJ-UHFFFAOYSA-N	266.222	2.059	50	30	CEGC	
COc1ccc(OCCBr)c([N+](=O)[O-])c1	19415712	DPLFZEACROQTCN-UHFFFAOYSA-N	276.086	2.377	50	30	CEGC	in-vitro
O=C(NN=Cc1cnc(Cl)s1)c1ccco1	254820980	OMYGIJHKJBUEAL-UHFFFAOYSA-N	255.686	2.153	50	30	CEGC	
COc1cc(C=O)c([N+](=O)[O-])cc1OCCCl	95932524	IXMWLBHKAMOOEB-UHFFFAOYSA-N	259.645	2.034	50	30	CEGC	
N#CC(Nc1cccnc1)=C1C(=O)c2ccccc2C1=O	100663	YSRFLTJKSNGODJ-UHFFFAOYSA-N	275.267	2.350	50	30	CEGC	
CCCO[Si](C)(C[C@@H](C)CNCCN)OCCC	195766557	QALDTJGTUWSKPP-ZDUSSCGKSA-N	276.497	2.096	50	30	CEGC	
N#Cc1cccnc1NNC(=O)Nc1ccccc1F	151321	XTVMEAGJTAYADJ-UHFFFAOYSA-N	271.255	2.241	50	30	CEGC	
CC(C)(C)OC(=O)[C@@H](Br)CBr	138163452	PFUYTJUZEPQIIF-YFKPBYRVSA-N	287.979	2.487	50	30	CEGC	
COc1ccc(C(=O)CI)cc1	6018195	WKOMPGVMEHWAQR-UHFFFAOYSA-N	276.073	2.313	50	30	CEGC	
NNC(=O)Nc1ccc(Br)cc1Cl	36963758	ZSCDUILUQDWLTK-UHFFFAOYSA-N	264.510	2.098	50	30	CEGC	in-vitro
COC(=O)c1cc(Cl)nc(CBr)c1	143392218	SVNSVVSMMKBGTN-UHFFFAOYSA-N	264.506	2.417	50	30	CEGC	
COCc1ccc(CN(C)C(=O)C(Cl)Cl)o1	95865702	SXLQNROISUBZPO-UHFFFAOYSA-N	266.124	2.188	50	30	CEGC	
O=C(CBr)[C@@H]1CCc2ccccc2O1	95761676	HPTKNVTUACARLC-NSHDSACASA-N	255.111	2.344	50	30	CEGC	
IC[C@@H]1CCC[C@]2(CCOC2)O1	307025320	XAKRVVXMMKXSJK-DTWKUNHWSA-N	282.121	2.150	50	30	CEGC	
IC[C@@]12CCC[C@@H](CO1)C2	950757391	YNLICCKYLRPXOB-SFYZADRCSA-N	252.095	2.381	50	30	CEGC	
C[C@@H](I)B1OC(C)(C)C(C)(C)O1	196715240	WAGSGVLOYSWUSL-ZCFIWIBFSA-N	281.930	2.441	50	30	CEGC	
O=C=NS(=O)(=O)c1c(Cl)cccc1Cl	39321801	RHPCYVNTFRAYEO-UHFFFAOYSA-N	252.078	2.018	50	30	CEGC	
ICc1ccc2c(c1)OCO2	6567536	WDXDADIIMNGABI-UHFFFAOYSA-N	262.046	2.350	50	30	CEGC	
CO[C@H]1CCC[C@H](C(=O)OC(=O)[C@H]2CCC[C@@H](OC)C2)C1	261300776	TVBRIPPTJYOUSG-XDQVBPFNSA-N	298.379	2.467	50	30	CEGC	
COc1ccc(NC=CC(=C(C#N)C#N)N(C)C)cc1	2265269955	BCZLHQHAGBBGJY-UHFFFAOYSA-N	268.320	2.484	50	30	CEGC	
IC[C@H]1CC[C@H](C2CC2)O1	306367916	AWZSXTJGUIPKIU-HTQZYQBOSA-N	252.095	2.379	50	30	CEGC	
NC(=O)[C@@H](Br)Cc1ccc(Cl)cc1	95829311	AWLLHDWVJVSNCQ-QMMMGPOBSA-N	262.534	2.131	50	30	CEGC	in-vitro
CCCO[Si](C)(C[C@H](C)CNCCN)OCCC	195766558	QALDTJGTUWSKPP-CYBMUJFWSA-N	276.497	2.096	50	30	CEGC	
COC(C=CNc1cccc([N+](=O)[O-])c1)=C(C#N)C#N	2265276420	OYCMNYYZIFFMNG-UHFFFAOYSA-N	270.248	2.468	50	30	CEGC	
NC(=O)[C@H](Cl)c1ccc(Br)cc1F	50979316	BHTOIVRZPQFCDK-SSDOTTSWSA-N	266.497	2.353	50	30	CEGC	
O=C(NNc1c(Cl)cncc1Cl)c1ccno1	146811	RFSLHMLOFNGKSC-UHFFFAOYSA-N	273.079	2.133	50	30	CEGC	
CC(C)(C)OC(=O)NC/C=C/CBr	221045961	KFAINQNRKIOOKW-SNAWJCMRSA-N	250.136	2.462	50	30	CEGC	
CN(C)C=CC(=C(C#N)C#N)c1ccc2c(c1)OCO2	2265269886	BDIGNMZSHKPBLK-UHFFFAOYSA-N	267.288	2.291	50	30	CEGC	
CC(=O)OCCSSCCBr	201637468	AKIKQUFWQQAKHU-UHFFFAOYSA-N	259.190	2.326	50	30	CEGC	
COc1cc(Br)c(N=C=O)cc1OC	115233943	VOCXTMLNZYVNJB-UHFFFAOYSA-N	258.071	2.434	50	30	CEGC	
O=C1CCc2cc(C(=O)CBr)c(F)cc2N1	35359351	DMSOZRYLFABEIR-UHFFFAOYSA-N	286.100	2.288	50	30	CEGC	in-vitro
O=C(CBr)OCC(Cl)(Cl)Cl	1598908	GEYYLJCQSBTPQO-UHFFFAOYSA-N	270.337	2.295	50	30	CEGC	
Cc1ccc(C(=O)NNC(=O)OC(C)(C)C)cc1[N+](=O)[O-]	17398287	WFNWEDCDEKFTNV-UHFFFAOYSA-N	295.295	2.073	50	30	CEGC	
NC(=O)[C@@]1(c2ccc(Cl)cc2Cl)O[C@@H]1Cl	6091999	XCWKEQWYRJVKOK-CBAPKCEASA-N	266.511	2.269	50	30	CEGC	
CN(C)C(C=CNc1cccc([N+](=O)[O-])c1)=C(C#N)C#N	2265271948	OBVFPPSPLXBYJB-UHFFFAOYSA-N	283.291	2.383	50	30	CEGC	
CCN1CC[C@@H]2[C@H](O)CCC[C@H]2[C@H]1Br	604934865	CMYBWGAJIWVGPX-ZDCRXTMVSA-N	262.191	2.210	50	30	CEGC	
C[C@H](CC(=O)CBr)NC(=O)OC(C)(C)C	128904528	IKDRGCZVWLDJGF-SSDOTTSWSA-N	280.162	2.254	50	30	CEGC	
O=C(O)c1sccc1NC(=O)C(Cl)Cl	80262	HNMBZBSTYJZTRX-UHFFFAOYSA-N	254.094	2.189	50	30	CEGC	
FC1(F)CC[C@@H](CI)OC1	725464553	CZOSXLYWRTUQDV-YFKPBYRVSA-N	262.037	2.236	50	30	CEGC	
Cn1c(N)c(C(=O)N/N=C/c2ccccc2)sc1=S	154555	FDULOSNQQBHPAU-VGOFMYFVSA-N	292.389	2.162	50	30	CEGC	
COc1cc(N=C=O)cc(OC)c1Br	20283939	NSCXWJUDBVDLLU-UHFFFAOYSA-N	258.071	2.434	50	30	CEGC	
CCOC(=O)N/N=C(\C)c1cccc(NC(C)=O)c1	4389465	GJRWFCLBNBXUGS-OQLLNIDSSA-N	263.297	2.115	50	30	CEGC	
COc1ccc2c(c1)CC[C@@H](Br)[C@@H]2O	39471104	CSDLOOIGBHGMMI-GHMZBOCLSA-N	257.127	2.438	50	30	CEGC	
O=C(N/N=C/c1ccc(OC(F)(F)F)cc1)c1cnco1	108431	RWSGKWHJSZPLQV-YAXRCOADSA-N	299.208	2.337	50	30	CEGC	
NC(=O)[C@@]1(c2ccc(Cl)cc2Cl)O[C@H]1Cl	6091997	XCWKEQWYRJVKOK-APPZFPTMSA-N	266.511	2.269	50	30	CEGC	
NCCCP(=O)(c1ccccc1)c1ccccc1	137299532	CXZVXXQDBGKRIM-UHFFFAOYSA-N	259.289	2.349	50	30	CEGC	
C[C@@](CBr)(Nc1ccccc1)C(=O)O	2265347403	OGQBZSGDCYUIOV-JTQLQIEISA-N	258.115	2.337	50	30	CEGC	
CNC(=O)NNC(=O)c1sc(SC)c2c1CCC=C2	4349788	HAXBBVDFNGDZIN-UHFFFAOYSA-N	297.405	2.003	50	30	CEGC	
Cc1noc(C)c1C(=O)Oc1ccc([N+](=O)[O-])cc1	111990	UITDGVAVMVUJMS-UHFFFAOYSA-N	262.221	2.419	50	30	CEGC	
N#C/C(=C\c1c[nH]cn1)S(=O)(=O)c1ccc(Cl)cc1	170136	WYUCXONDJKQQLV-LFYBBSHMSA-N	293.735	2.401	50	30	CEGC	
CO[Si](CCCCBr)(OC)OC	196895230	JFTKXYYKYIAPEF-UHFFFAOYSA-N	257.200	2.040	50	30	CEGC	
C[Si]1(C)O[Si](C)(C)O[Si](C)(c2ccccc2)O1	195752396	JITAAWJDVCUJPO-UHFFFAOYSA-N	284.536	2.433	50	30	CEGC	
CCOC(=O)NC1=Nc2ccccc2NC=C1C#N	93468	HMDJKBJVELDGSY-UHFFFAOYSA-N	256.265	2.296	50	30	CEGC	
O=C1C[C@@H]2CCCC[C@]2(CI)O1	306148684	CNGDXTAVLJNKBB-IONNQARKSA-N	280.105	2.297	50	30	CEGC	
N/C(=N\NC(=O)Nc1ccc(Cl)cc1)c1ccccn1	13110633	ZVNIOMADNCZDKJ-UHFFFAOYSA-N	289.726	2.177	50	30	CEGC	
CCN(CC)C(=O)CN(C(=O)CCl)c1ccccc1	1846754	JYLLMBJNBRRGGA-UHFFFAOYSA-N	282.771	2.127	50	30	CEGC	
IC[C@H]1CC[C@@H](C2CC2)O1	306367919	AWZSXTJGUIPKIU-SFYZADRCSA-N	252.095	2.379	50	30	CEGC	
COc1ccc(OC)c(NC(=O)NCCCl)c1	1614879	ATOSFFSYPUQKHR-UHFFFAOYSA-N	258.705	2.064	50	30	CEGC	
O=C(NN=Cc1cccn1-c1nccs1)c1ccco1	254409956	CKXWPDSDPPRMGD-UHFFFAOYSA-N	286.316	2.291	50	30	CEGC	
O=C(CBr)c1cc2ccccc2c(=O)o1	521399053	MOIWEEJUWCHJEX-UHFFFAOYSA-N	267.078	2.371	50	30	CEGC	
CCOC(=O)[C@H](Br)c1csc(C)n1	238798019	XSSIWNGXOYWZBT-SSDOTTSWSA-N	264.144	2.451	50	30	CEGC	
COc1ccc2c(c1)CC[C@H](Br)[C@@H]2O	39471105	CSDLOOIGBHGMMI-WDEREUQCSA-N	257.127	2.438	50	30	CEGC	
N#Cc1cc(I)ccc1N=C=O	2265384902	GBRFNGONYKUSTD-UHFFFAOYSA-N	270.029	2.130	50	30	CEGC	
CC(C)(C)S(=O)(=O)/C(C#N)=C/N1CCCCC1	96065	PJFUZJDFRPRLFW-ZHACJKMWSA-N	256.371	2.051	50	30	CEGC	
Cc1ccc(N2CC[C@@H](Br)C2=O)cc1	49454675	CBHGLEBQOJIZEU-SNVBAGLBSA-N	254.127	2.495	50	30	CEGC	in-vitro
CC(C)[C@@]12C[C@@H]1[C@H](C)C[C@@H]2NNC(=O)c1ccncc1	2018600	KCGOJFBGYJTXFU-UYHMYPTGSA-N	273.380	2.387	50	30	CEGC	
NC(=O)N/N=C/c1cccn1-c1ccc(C(F)(F)F)cc1	112438	UAFUNPARVRCHDL-QGMBQPNBSA-N	296.252	2.498	50	30	CEGC	
CSC(N[C@@H](C(=O)O)c1ccccc1)=C(C#N)C#N	20458308	DUPLULOKWSFYEN-LLVKDONJSA-N	273.317	2.024	50	30	CEGC	
O=C1C[C@]2(CCc3c(Br)cccc32)C(=O)O1	232482316	MVZOAMHXYWDQGT-LBPRGKRZSA-N	281.105	2.107	50	30	CEGC	
COC(=O)/C(C#N)=C(\C#N)c1ccc(Br)o1	173091	BXHICFNKLCTTOS-VOTSOKGWSA-N	281.065	2.016	50	30	CEGC	
O=S(=O)(CCl)c1ccc(Br)cc1	2003325	AHXUVTKVCMOKIX-UHFFFAOYSA-N	269.547	2.419	50	30	CEGC	
CCS(=O)(=O)c1ccc(C(=O)CBr)cc1	38888946	KGIGZDZYYHRZQX-UHFFFAOYSA-N	291.166	2.058	50	30	CEGC	
CCOC(=O)c1scnc1CBr	39123375	ZCZUAHYAXUORID-UHFFFAOYSA-N	250.117	2.215	50	30	CEGC	
CC(C)(C)OC(=O)NNCc1c(F)cccc1F	97758947	QHBSXVFWCZFFOK-UHFFFAOYSA-N	258.268	2.494	50	30	CEGC	
C[Si](C)(C)Oc1ccc([C@H]2NC(=O)OC2=O)cc1	195765853	GMNTZWSXAJRPQV-SNVBAGLBSA-N	265.341	2.208	50	30	CEGC	
Cc1cc(=O)oc2c(C(=O)CCl)c(N)ccc12	95922421	QWKTYMWIZRINAK-UHFFFAOYSA-N	251.669	2.105	50	30	CEGC	
Cc1c(-c2cc(CBr)on2)cnn1C	86553182	UTRCMPFPUJQDHA-UHFFFAOYSA-N	256.103	2.278	50	30	CEGC	
CS(=O)(=O)c1ccc(-c2nc(CCl)co2)cc1	37933873	WJZKPLCHNWNZNZ-UHFFFAOYSA-N	271.725	2.484	50	30	CEGC	in-vitro
CC(=O)Oc1ccc(CC(=O)CBr)cc1	2507542	REDNLPZPQKYNRQ-UHFFFAOYSA-N	271.110	2.118	50	30	CEGC	
Cc1cc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)no1	118743	YGCPTZSUDLMZGI-UHFFFAOYSA-N	294.698	2.103	50	30	CEGC	
CCCCOC(=O)C(Br)Br	5821362	PRKVHEYASKRHKL-UHFFFAOYSA-N	273.952	2.446	50	30	CEGC	
COC(=O)c1cc(CBr)ccc1C#N	98177880	SRGFEUKSCKUMIP-UHFFFAOYSA-N	254.083	2.240	50	30	CEGC	
COC[C@H](Br)CN(C)C(=O)OC(C)(C)C	136530394	XRJBONHNIATXSI-MRVPVSSYSA-N	282.178	2.263	50	30	CEGC	
C[Si](C)(C)N[C@@H](Cc1cnc[nH]1)C(=O)O[Si](C)(C)C	195757908	HIFBXQSJCQENPU-NSHDSACASA-N	299.523	2.123	50	30	CEGC	
N#Cc1ccc(N2CCC[C@H](Br)C2=O)cc1	70060736	OKHNIXFGUJHMSK-NSHDSACASA-N	279.137	2.449	50	30	CEGC	in-vitro
COc1cc(C(=O)CCl)c(NC(C)=O)cc1C	39124021	ISIZQBRMZDWULV-UHFFFAOYSA-N	255.701	2.384	50	30	CEGC	
CCOC(=O)NNC(=S)Nc1ccc(Cl)cc1	3083240	DPOUAVNAWOUCTE-UHFFFAOYSA-N	273.745	2.288	50	30	CEGC	
CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)c(F)c1F	93260	DHTLETKGFPCULK-VOTSOKGWSA-N	269.226	2.011	50	30	CEGC	
I[C@@H]1CCC[C@H]2CCO[C@H]21	725343507	LROJVYJZYPMOKA-XLPZGREQSA-N	252.095	2.379	50	30	CEGC	
Cn1cc(Cl)c(/C=C(\C#N)C(=O)c2ccco2)n1	4382876	MKHFKROZEIOIJF-VMPITWQZSA-N	261.668	2.456	50	30	CEGC	
B[PH](CSC(C)=O)(c1ccccc1)c1ccccc1	604971858	LLPFLAGJUVFDCJ-UHFFFAOYSA-N	288.161	2.173	50	30	CEGC	
COc1cc(O)cc(CC(=O)C[C@H](O)C(Cl)Cl)c1	85548452	ASUNQAFARHTUFP-NSHDSACASA-N	293.146	2.067	50	30	CEGC	endogenous,in-man
N#CC(C#N)=Cc1cccn1CCCn1ccnc1	110312	HWLBAIMRACUPFQ-UHFFFAOYSA-N	251.293	2.205	50	30	CEGC	
O=C(CBr)c1csc(Br)n1	237971104	UGVTWPDZKCIDST-UHFFFAOYSA-N	284.960	2.483	50	30	CEGC	
C[Si](C)(C)Oc1cnnc(O[Si](C)(C)C)n1	195766950	MNMOUFWORYTNCL-UHFFFAOYSA-N	257.442	2.299	50	30	CEGC	
C[C@@H](C(=O)CBr)N(C)C(=O)OC(C)(C)C	128976555	NCAPNEZSMAYOBL-ZETCQYMHSA-N	280.162	2.206	50	30	CEGC	
IC[C@H]1CCC[C@]2(CCOC2)O1	307025335	XAKRVVXMMKXSJK-RKDXNWHRSA-N	282.121	2.150	50	30	CEGC	
CS(=O)(=O)C1(CBr)CCCCC1	306835819	SYBDIFVXFSLURM-UHFFFAOYSA-N	255.177	2.129	50	30	CEGC	
BrCc1ccc(N2CCOCC2)cc1	116844661	ZCEPSKGRHOVQCQ-UHFFFAOYSA-N	256.143	2.418	50	30	CEGC	
Cc1c(CC(=O)NN)sc2ccc(Cl)cc12	172326	CYLRKJRHCJPBJH-UHFFFAOYSA-N	254.742	2.396	50	30	CEGC	
Cn1c(NC(=O)[C@@H](F)CCl)nc2ccccc21	5588913	QOLFHIJVKBUKLR-ZETCQYMHSA-N	255.680	2.089	50	30	CEGC	
CC(C)(C(=O)OCCl)C(=O)OCc1ccccc1	114984930	LOZBKAPKSREFOK-UHFFFAOYSA-N	270.712	2.496	50	30	CEGC	
O=C(NN=Cc1cccs1)c1ccc2c(c1)OCO2	254507565	YMOJHAPRGAZUPL-UHFFFAOYSA-N	274.301	2.241	50	30	CEGC	
CO[C@@H]1C[C@H](CBr)N(C(=O)OC(C)(C)C)C1	307469835	UNPUQNHSRNDJSV-RKDXNWHRSA-N	294.189	2.406	50	30	CEGC	
C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1C(=O)Cl	139125307	BSLGONYLMNUSQK-MRVPVSSYSA-N	262.737	2.286	50	30	CEGC	
ICCCN1CCCCC1	33068351	LJTSJFRSRPUQBO-UHFFFAOYSA-N	253.127	2.297	50	30	CEGC	
COc1ccccc1NC=CC(=C(C#N)C#N)N(C)C	2265279388	NOPDDEWRVASLGT-UHFFFAOYSA-N	268.320	2.484	50	30	CEGC	
COC(=O)[C@@H](Br)Cc1ccc(C)cc1	20272472	GMIBCAWRTDYVQI-JTQLQIEISA-N	257.127	2.474	50	30	CEGC	
N#Cc1ccc(NN=C2C(=O)OC(=O)c3ccccc32)cc1	254819361	JCEVNOGWFDZDAP-UHFFFAOYSA-N	291.266	2.071	50	30	CEGC	
N=C(CSS(=O)(=O)O)NCC1CCCCCCC1	31599696	WAZJRDVLNOHWSD-UHFFFAOYSA-N	294.442	2.450	50	30	CEGC	
CC(C)[C@]12C[C@H]1[C@H](C)C[C@@H]2NNC(=O)c1ccncc1	256070191	KCGOJFBGYJTXFU-AOLWHUPESA-N	273.380	2.387	50	30	CEGC	
C[C@@]1(c2ccc(Br)cc2)CC(=O)OC1=O	59093938	CMENROMCGVAVJL-NSHDSACASA-N	269.094	2.180	50	30	CEGC	in-vitro
C[C@H]1CN(C(=O)Cl)CCN1C(=O)OC(C)(C)C	139134702	ZGNUEQDNAAGMNY-QMMMGPOBSA-N	262.737	2.286	50	30	CEGC	
COc1ccccc1S(=O)(=O)CCCBr	41030417	WYXVEFHOBLSYAK-UHFFFAOYSA-N	293.182	2.254	50	30	CEGC	in-vitro
CS/C(NCc1cccnc1)=C(/C#N)C(=O)C1CC1	95828	OGKXFCGPHVMHOY-OWBHPGMISA-N	273.361	2.248	50	30	CEGC	
COCCCN1C(=O)COc2ccc(CCl)cc21	40435189	IQOIMKMZQVCXMK-UHFFFAOYSA-N	269.728	2.187	50	30	CEGC	
IC[C@@H]1CC[C@]2(CCCOC2)O1	306510576	DDUQAXLNEJKFOQ-IUCAKERBSA-N	282.121	2.150	50	30	CEGC	
NNC(=O)CSCc1nc(-c2ccccc2)cs1	1038674	KHVRWCSURNVFMH-UHFFFAOYSA-N	279.390	2.033	50	30	CEGC	
BrCc1nccnc1CBr	100165242	JERYIUNYYNHLAO-UHFFFAOYSA-N	265.936	2.266	50	30	CEGC	
CC(C)(C)C1=NC[C@H](CI)O1	390822202	SNDMCVYOFDMOOW-LURJTMIESA-N	267.110	2.265	50	30	CEGC	
O=C(c1cccc(CCl)c1)N1CCC(O)CC1	4287190	MGCRYFYAEIEBBF-UHFFFAOYSA-N	253.729	2.022	50	30	CEGC	
C[C@H](C(=O)CBr)N(C)C(=O)OC(C)(C)C	128976762	NCAPNEZSMAYOBL-SSDOTTSWSA-N	280.162	2.206	50	30	CEGC	
C[C@H](C(=O)O)N(Cc1ccccc1)NC(=O)OC(C)(C)C	2379293	VGRRUKULDYLAHI-LLVKDONJSA-N	294.351	2.401	50	30	CEGC	
O=C(NNC(=S)Nc1cccc(Cl)c1)C1CC1	89453	NBGJQLYCARZIDN-UHFFFAOYSA-N	269.757	2.068	50	30	CEGC	
CC[C@H](C(=O)NNC(=O)c1ccccc1N)c1ccccc1	2160995	OTRFZFWIKBJPDK-ZDUSSCGKSA-N	297.358	2.224	50	30	CEGC	
CO[C@@H]1CCC[C@H](C(=O)OC(=O)[C@H]2CCC[C@@H](OC)C2)C1	261300775	TVBRIPPTJYOUSG-IGQOVBAYSA-N	298.379	2.467	50	30	CEGC	
C[C@H]1[C@@H](O)O[C@@H]2O[C@@]3(C)CC[C@@H]4[C@H](C)CC[C@@H]1[C@@]24OO3	43706663	BJDCWCLMFKKGEE-QGLRTZQBSA-N	284.352	2.187	50	30	CEGC	
CCOC(=O)NNC(=S)Nc1c(C)cccc1C	3083216	DNESYTMENNATOO-UHFFFAOYSA-N	267.354	2.251	50	30	CEGC	
O=C(CBr)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1	205257907	FFZHWJYFQXTHCI-UHFFFAOYSA-N	289.041	2.081	50	30	CEGC	
CC(C)[C@@H](NC(=O)OC(C)(C)C)C(=O)CBr	128161296	DGTXYSZASJZJJK-SECBINFHSA-N	294.189	2.500	50	30	CEGC	
COC(=O)c1sccc1N/C=C(\C#N)C(=O)C1CC1	2151672	XICNUGUFPBDWOK-VQHVLOKHSA-N	276.317	2.333	50	30	CEGC	
C=C(C(=O)OCC)P(=O)(OOCC)OOCC	238791464	HNZHTPIEYDUNTL-UHFFFAOYSA-N	268.202	2.193	50	30	CEGC	
O=C(O)c1ccccc1C(=O)N/N=C/c1ccccc1	38817785	JLCSXGCJCSITQE-MHWRWJLKSA-N	268.272	2.149	50	30	CEGC	
O=C1[C@H](Br)CCN1c1c(F)cccc1F	75771986	MYQISHSUKPPWJD-ZCFIWIBFSA-N	276.080	2.465	50	30	CEGC	in-vitro
COC(=O)/C(C#N)=C/c1ccc(OC)c(OC)c1Cl	84516	BDVBCCZPRZPFKC-RMKNXTFCSA-N	281.695	2.437	50	30	CEGC	
COc1cc(C(=O)CBr)ccc1C#N	238331863	NPPNFIZNLRKAEO-UHFFFAOYSA-N	254.083	2.144	50	30	CEGC	
CCOC(=O)/C(C#N)=C/Nc1ccsc1C(C)=O	13658039	BAPBKSIGPXOPPV-VQHVLOKHSA-N	264.306	2.333	50	30	CEGC	
CC[C@H](C)[C@H](NC(=O)CCl)C(=O)OC(C)(C)C	200751911	QOZKGUFVLXWMCU-WPRPVWTQSA-N	263.765	2.098	50	30	CEGC	
CCOC(=O)/C(C#N)=C/Nc1cccc(F)c1C#N	166441	OXGKSBBKPKXZEO-CMDGGOBGSA-N	259.240	2.080	50	30	CEGC	
CC(C)(C)OC(=O)N1C[C@@H]2C(CBr)[C@H]2C1	307325686	GTISNJXNSYZFRG-RKDXNWHRSA-N	276.174	2.494	50	30	CEGC	
N#C/C(=C\Nc1cnccn1)C(=O)c1cccs1	148992	UOIUKKVJBQAYKQ-VQHVLOKHSA-N	256.290	2.240	50	30	CEGC	
O=S(=O)(NC1CC1)c1ccc(CBr)cc1	83853034	ZASDFOSIPZAZDJ-UHFFFAOYSA-N	290.182	2.022	50	30	CEGC	
CC[C@H](C)COc1cc(B(O)O)ccc1OC[C@H](C)CC	196843032	PSHUSFJMXHPOSM-OLZOCXBDSA-N	294.200	2.216	50	30	CEGC	
O=C(CBr)c1ccc(Br)cn1	84193568	PVPDCNGXAFKAOT-UHFFFAOYSA-N	278.931	2.422	50	30	CEGC	
CCOCCN(C(=O)CCl)c1cccc(OC)c1	2020815	ZOSBQDXQRXFWFZ-UHFFFAOYSA-N	271.744	2.304	50	30	CEGC	
C[C@H](I)B1OC(C)(C)C(C)(C)O1	196715249	WAGSGVLOYSWUSL-LURJTMIESA-N	281.930	2.441	50	30	CEGC	
CN(NC(=O)CC#N)c1ncc(Cl)cc1C(F)(F)F	108319	GTVFXGXJMJLUCV-UHFFFAOYSA-N	292.648	2.135	50	30	CEGC	
COC(=O)c1cc(Br)ccc1N=C=O	59377255	GYFYRLGOQRISAI-UHFFFAOYSA-N	256.055	2.203	50	30	CEGC	
COc1ccc(NN=C2C(=O)OC(=O)c3ccccc32)cc1	254872255	NQEDJYAJSOLMFV-UHFFFAOYSA-N	296.282	2.208	50	30	CEGC	
NNC(=O)c1ccc(Oc2cccc(C(F)(F)F)c2)nc1	123134	NPUTWTXWQRSJDE-UHFFFAOYSA-N	297.236	2.496	50	30	CEGC	
O=C(N/N=C/c1cccs1)c1ccccc1CO	164936	PIHOZAURZHIHOR-RIYZIHGNSA-N	260.318	2.004	50	30	CEGC	
CC1=C(C#N)S(=O)(=O)[C@H](C#N)[C@H](c2ccccc2)C1	142844	PCVREDVFJBIXPK-GXTWGEPZSA-N	272.329	2.278	50	30	CEGC	
CSC1=C(C#N)C(=C(C#N)C#N)NC(c2ccccc2)=N1	100248968	FZTOEUPXZKTWQO-UHFFFAOYSA-N	291.339	2.436	50	30	CEGC	
O=C1[C@@H](Br)CCN1Cc1ccc(F)cc1	82606535	HDTQESZNKSYXKN-JTQLQIEISA-N	272.117	2.322	50	30	CEGC	
O=C(OCc1ccccc1)N1CCO[C@@H](CCl)C1	62152164	WFZGBNJENFMBAL-LBPRGKRZSA-N	269.728	2.263	50	30	CEGC	in-vitro
C=C1C(=O)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@H]1[C@]24OO3	195234318	IGEBZMMCKFUABB-IGTNKDBDSA-N	280.320	2.315	50	30	CEGC	
O=[N+]([O-])c1ccc(CBr)cc1[N+](=O)[O-]	113686456	FXAUAXFEMDPBEV-UHFFFAOYSA-N	261.031	2.398	50	30	CEGC	in-vitro
IC[C@@H]1C[C@H]2CCC[C@H]2O1	196809841	TUOKGPUGQNUMBW-GJMOJQLCSA-N	252.095	2.379	50	30	CEGC	
CC[C@H]1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	154633	ASICXOLEJDTBNO-QMMMGPOBSA-N	268.272	2.373	50	30	CEGC	
NC(=O)[C@@H](Br)Cc1ccc(C(F)(F)F)cc1	95829259	ZJVZJRATFJKICO-QMMMGPOBSA-N	296.086	2.497	50	30	CEGC	
CO[C@@H]1CCC[C@H](C(=O)OC(=O)[C@@H]2CCC[C@@H](OC)C2)C1	261300777	TVBRIPPTJYOUSG-XJFOESAGSA-N	298.379	2.467	50	30	CEGC	
O=c1oc2ccccc2n1CN(CCCl)CCCl	95832500	KDKINIHDQKJCMG-UHFFFAOYSA-N	289.162	2.332	50	30	CEGC	
O[C@@H]1C[C@@H]2CN(Cc3ccccc3)[C@H]1[C@H]2Br	102225670	FTTFJOMXKVYTED-FVCCEPFGSA-N	282.181	2.015	50	30	CEGC	
COC[C@@H](Br)CN(C)C(=O)OC(C)(C)C	136530352	XRJBONHNIATXSI-QMMMGPOBSA-N	282.178	2.263	50	30	CEGC	
O=C(CBr)c1ccncc1Br	117420483	XARUFKOOIVMYPB-UHFFFAOYSA-N	278.931	2.422	50	30	CEGC	
COc1ccc([N+](=O)[O-])cc1CNCCBr	95832218	OSWYWBCJIVTSBT-UHFFFAOYSA-N	289.129	2.088	50	30	CEGC	
COc1ccccc1N1CC[C@@H](Br)C1=O	49454687	WLECSZULVRGCDE-MRVPVSSYSA-N	270.126	2.195	50	30	CEGC	
NC(=O)[C@H](Br)Cc1ccc(Cl)cc1	95829312	AWLLHDWVJVSNCQ-MRVPVSSYSA-N	262.534	2.131	50	30	CEGC	in-vitro
IC[C@@H]1C[C@H]2CCC[C@@H]2O1	616583005	TUOKGPUGQNUMBW-CSMHCCOUSA-N	252.095	2.379	50	30	CEGC	
FC(F)Oc1ccc(-n2nnnc2CCl)cc1	36379859	SBYACUYBUOFDHX-UHFFFAOYSA-N	260.631	2.003	50	30	CEGC	in-vitro
CS(=O)(=O)Cc1ccc(CBr)cc1	821433778	NQWUBCRXHMTSAM-UHFFFAOYSA-N	263.156	2.126	50	30	CEGC	
N#CCC(=O)NN=Cc1ccccc1C(F)(F)F	263629286	SIBLVDWGFRRKAY-UHFFFAOYSA-N	255.199	2.069	50	30	CEGC	
Cc1cccc(C)c1N(CC1OCCO1)C(=O)CCl	39372338	JPIAPIRTQWNVCT-UHFFFAOYSA-N	283.755	2.248	50	30	CEGC	
NNC(=O)c1csc(-c2cccc(-n3cccc3)c2)n1	120829	QHFRQNJPQACSDF-UHFFFAOYSA-N	284.344	2.204	50	30	CEGC	
COc1cc(O)cc(CC(=O)C[C@@H](O)C(Cl)Cl)c1	85548457	ASUNQAFARHTUFP-LLVKDONJSA-N	293.146	2.067	50	30	CEGC	endogenous,in-man
Cn1nc(C(=O)CBr)c2ccccc21	231929159	AQZBRCROZGJLSQ-UHFFFAOYSA-N	253.099	2.151	50	30	CEGC	
CC(C)(C)OC(=O)NC1CCN(C(=O)Cl)CC1	59025846	LHPTVKFUHCILIZ-UHFFFAOYSA-N	262.737	2.334	50	30	CEGC	
O=C(NNC(=O)C(F)(F)F)c1cc2sccc2s1	108117	AROCBVDYVQRNHL-UHFFFAOYSA-N	294.279	2.286	50	30	CEGC	
BrCc1cn(Cc2ccccc2)nn1	1859255	MAHBEDRCUGQEHK-UHFFFAOYSA-N	252.115	2.221	50	30	CEGC	
IC[C@H]1CC[C@@]2(CCCOC2)O1	306510577	DDUQAXLNEJKFOQ-RKDXNWHRSA-N	282.121	2.150	50	30	CEGC	
O=c1[nH]c(CCl)nc2cc(Br)ccc12	41702502	RNXMDEGFONRARD-UHFFFAOYSA-N	273.517	2.424	50	30	CEGC	
C=CCOOC(=O)c1ccc(C(=O)OOCC=C)cc1	263584715	ZVVRQRHNZXRMIJ-UHFFFAOYSA-N	278.260	2.235	50	30	CEGC	
C[C@H]1CN(SSN2C[C@@H](C)O[C@H](C)C2)C[C@@H](C)O1	15771206	HKFSGPJTXXTDTB-KKOKHZNYSA-N	292.470	2.416	50	30	CEGC	
COc1cccc(Oc2ccc(OC)cc2C(=O)NN)c1	112565	SEIZVEJQNYZBPH-UHFFFAOYSA-N	288.303	2.100	50	30	CEGC	
O=c1c(CO)coc2cc(OCCCCl)ccc12	34524104	DSIBXRJGMYMHBC-UHFFFAOYSA-N	268.696	2.293	50	30	CEGC	
CC(C)(C)OC(=O)N1C[C@H]2C(CBr)[C@@H]2C1	307325684	GTISNJXNSYZFRG-IUCAKERBSA-N	276.174	2.494	50	30	CEGC	
O=C(c1cccnc1)C(Br)Br	100179811	NBUSQFGEDLKHAL-UHFFFAOYSA-N	278.931	2.380	50	30	CEGC	
CCc1cccc(CC)c1N(CC(=O)O)C(=O)CCl	5956540	ISERORSDFSDMDV-UHFFFAOYSA-N	283.755	2.468	50	30	CEGC	
c1ccc(P(c2ccccn2)c2ccccn2)cc1	17466147	MHYHLTYYPLBVPL-UHFFFAOYSA-N	264.268	2.235	50	30	CEGC	
COc1ccc(NC(=O)OCCCl)cc1[N+](=O)[O-]	34300996	UMWGDYRUHCAAAS-UHFFFAOYSA-N	274.660	2.391	50	30	CEGC	
CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1CN2C(=O)Cl	950757263	NBQPLQYWJADRQW-YUMQZZPRSA-N	260.721	2.039	50	30	CEGC	
CCc1cccc(CC)c1N(CNC(C)=O)C(=O)CCl	2007336	QTGVGIVRLSGTJJ-UHFFFAOYSA-N	296.798	2.477	50	30	CEGC	
Cc1ccc(C(=O)NN(C)c2ccc([N+](=O)[O-])cn2)cc1	4364960	KSXNCVYRCWMTBL-UHFFFAOYSA-N	286.291	2.079	50	30	CEGC	
IC[C@@H]1OCCC12CCC2	725241352	ODDKGNIPHNDMJY-ZETCQYMHSA-N	252.095	2.381	50	30	CEGC	
BrC[C@@H]1OC[C@@H](COCc2ccccc2)O1	6096418	XRDOVVFGDQXDTR-VXGBXAGGSA-N	287.153	2.340	50	30	CEGC	
O=C(CCl)N=c1sccn1Cc1ccccc1	309545582	OXABYCTXZDBDAY-UHFFFAOYSA-N	266.753	2.264	50	30	CEGC	
O=C(NNC(=O)c1ccc[nH]1)c1cc(Cl)cc(Cl)c1	111639	BIIPIVBSLKFFIW-UHFFFAOYSA-N	298.129	2.396	50	30	CEGC	
N#Cc1ccc(N2CCC[C@@H](Br)C2=O)cc1	70060737	OKHNIXFGUJHMSK-LLVKDONJSA-N	279.137	2.449	50	30	CEGC	in-vitro
IC[C@H]1CN=C(c2ccccc2)O1	36472888	YMHOTMGSGXOMNO-VIFPVBQESA-N	287.100	2.267	50	30	CEGC	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)CBr	128161078	DGTXYSZASJZJJK-VIFPVBQESA-N	294.189	2.500	50	30	CEGC	
CO[C@]1(CBr)CCN(C(=O)OC(C)(C)C)C1	401517713	ZZSJWENESOJHRL-NSHDSACASA-N	294.189	2.407	50	30	CEGC	
CS(=O)(=O)c1sccc1CBr	950757439	DJCFANBKLWARQC-UHFFFAOYSA-N	255.158	2.047	50	30	CEGC	
IC[C@H]1CCC[C@@]2(CCOC2)O1	307025316	XAKRVVXMMKXSJK-BDAKNGLRSA-N	282.121	2.150	50	30	CEGC	
C[C@H]1CC[C@H]2[C@@H](C)C(=O)O[C@H]3O[C@]4(C)CC[C@H]1[C@]23OO4	85340771	BLUAFEHZUWYNDE-YQYMZQNESA-N	282.336	2.395	50	30	CEGC	in-vitro
N#CC(N)=C(C#N)N=Cc1cccc(C(F)(F)F)c1	2265272047	LBSUTUIPWBSUPS-UHFFFAOYSA-N	264.210	2.342	50	30	CEGC	
CC(C)(C)OC(=O)N1CC(c2nnc(CCl)o2)C1	95616786	NPSQDXOIQARUBZ-UHFFFAOYSA-N	273.720	2.143	50	30	CEGC	
IC[C@H]1OCCC12CCC2	725241351	ODDKGNIPHNDMJY-SSDOTTSWSA-N	252.095	2.381	50	30	CEGC	
CN(C)C(C=CNc1ccc([N+](=O)[O-])cc1)=C(C#N)C#N	2265279420	XTRFYDYKJLQSOX-UHFFFAOYSA-N	283.291	2.383	50	30	CEGC	
CC(C)[C@H](NC(=O)OC(C)(C)C)C(=O)OCCl	59703092	NHUFQUUQDKNIOP-QMMMGPOBSA-N	265.737	2.275	50	30	CEGC	
CCOC(=O)N(N=O)[C@@H](CCC=O)c1cccnc1	5139794	SURZCOVZXAXEDL-NSHDSACASA-N	265.269	2.242	50	30	CEGC	
CC(C)[C@H](NC(=O)C(F)(F)F)C(=O)O[Si](C)(C)C	195810177	KBEAYFINTJJPEE-ZETCQYMHSA-N	285.338	2.068	50	30	CEGC	
COC(=O)c1ccoc1CI	213283515	IEUCMUPEBHYNTE-UHFFFAOYSA-N	266.034	2.001	50	30	CEGC	
CC[C@H](C)COc1ccc(B(O)O)cc1OC[C@@H](C)CC	196843003	PSHUSFJMXHPOSM-STQMWFEESA-N	294.200	2.216	50	30	CEGC	
CCOC(=O)NNC(=O)Nc1cccc(C(F)(F)F)c1	2145815	OGZXZOQOHFEBNA-UHFFFAOYSA-N	291.229	2.488	50	30	CEGC	
CC1=C(C#N)S(=O)(=O)[C@@H](C#N)[C@@H](c2ccccc2)C1	142832	PCVREDVFJBIXPK-OCCSQVGLSA-N	272.329	2.278	50	30	CEGC	
CCOC(=O)/C(C#N)=C/c1ccc(N(C)C)c(C#N)c1F	139321	MRZCWGQISDYZCO-YRNVUSSQSA-N	287.294	2.233	50	30	CEGC	
CCOC(=O)/C(C#N)=C/NCCc1ccc(Cl)cc1	2161666	GAZIHICUZOCFHP-ZRDIBKRKSA-N	278.739	2.443	50	30	CEGC	
C=CC(=O)OCCCCCOC(=O)CCBr	33611477	FYEDZYLGISIBBQ-UHFFFAOYSA-N	293.157	2.214	50	30	CEGC	
O=C(OCc1ccccc1)N1CCO[C@H](CCl)C1	62152162	WFZGBNJENFMBAL-GFCCVEGCSA-N	269.728	2.263	50	30	CEGC	in-vitro
COc1ccc(OC)c(NC=CC(=C(C#N)C#N)N(C)C)c1	2265270019	VOHAFSFYBRQCKN-UHFFFAOYSA-N	298.346	2.492	50	30	CEGC	
CC(=O)NNc1ncc(C(F)(F)F)cc1Cl	77899	FHFPMOIXQREQHH-UHFFFAOYSA-N	253.611	2.217	50	30	CEGC	
IC[C@@H]1CCC[C@@]2(CCOC2)O1	307025327	XAKRVVXMMKXSJK-IUCAKERBSA-N	282.121	2.150	50	30	CEGC	
CC(=O)NN(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	4299895	IGVUCBLNYDMPSU-UHFFFAOYSA-N	277.202	2.101	50	30	CEGC	
COc1ccc(N=C=O)cc1I	238369196	FKPVNSXHZQLCGT-UHFFFAOYSA-N	275.045	2.267	50	30	CEGC	
CCOC(=O)N(N=O)[C@H](CCC=O)c1cccnc1	5139796	SURZCOVZXAXEDL-LLVKDONJSA-N	265.269	2.242	50	30	CEGC	
CN(C)/C=C(\C#N)Sc1nnc(-n2cccc2)s1	93152	VFLKBGLSCRMJLB-CMDGGOBGSA-N	277.378	2.347	50	30	CEGC	
O=C(NNc1ncccc1-n1cccc1)c1ccco1	110111	MMSKBXCDLNYXNA-UHFFFAOYSA-N	268.276	2.222	50	30	CEGC	
COc1cc(OC)c(C(=O)CBr)cc1OC	21300078	ZMASWKNQLBETOF-UHFFFAOYSA-N	289.125	2.290	50	30	CEGC	
N#CC(=C1SCCS1)S(=O)(=O)Cc1ccco1	125470	AOIPQENKKGNNNQ-UHFFFAOYSA-N	287.387	2.367	50	30	CEGC	
CC(C)(C)OC(=O)NC1(C(=O)CBr)CCC1	129091928	BXODIXUXUYVIKF-UHFFFAOYSA-N	292.173	2.398	50	30	CEGC	
O=C(NNC(=O)c1cccs1)c1ccc2ncccc2c1	171316	KDWGSTUWUDHXAI-UHFFFAOYSA-N	297.339	2.371	50	30	CEGC	
O=C(N/N=C/c1cccs1)c1ccc2nonc2c1	171027	QVOJSLQSLQJMKM-NTUHNPAUSA-N	272.289	2.048	50	30	CEGC	
CN(C)/C=C/C(=C(/C#N)C(N)=O)c1ccc(Cl)cc1	49943446	IBQPEAVUTQTUHW-GEJAPMDVSA-N	275.739	2.178	50	30	CEGC	
BrC[C@@H]1OC[C@H](COCc2ccccc2)O1	38527584	XRDOVVFGDQXDTR-NWDGAFQWSA-N	287.153	2.340	50	30	CEGC	
IC[C@@H]1CC[C@@H](C2CC2)O1	306367920	AWZSXTJGUIPKIU-YUMQZZPRSA-N	252.095	2.379	50	30	CEGC	
COC(=O)[C@@H](Br)c1ccc2c(c1)OCO2	36461147	NPKATACLAVJRPB-VIFPVBQESA-N	273.082	2.024	50	30	CEGC	
I[C@@H]1CCC[C@@H]2CCO[C@H]12	725343505	LROJVYJZYPMOKA-PRJMDXOYSA-N	252.095	2.379	50	30	CEGC	
Cc1cc(SCC(=O)NN)c(C)cc1Br	37510722	BIYBBSKPSZWOTF-UHFFFAOYSA-N	289.198	2.148	50	30	CEGC	
C[C@@H](Br)C(=O)c1ccc2c(c1)CC(=O)N2C	36903521	OEZZORQLLHKMQM-SSDOTTSWSA-N	282.137	2.172	50	30	CEGC	
ICC1(c2ccccc2)OCCO1	196452603	YAEUXVCDECMYIW-UHFFFAOYSA-N	290.100	2.321	50	30	CEGC	
CN(C)n1cccc1/C=C(\C#N)C(=O)c1ccco1	4351063	BFMSENIDYVBCIR-PKNBQFBNSA-N	255.277	2.069	50	30	CEGC	
IC[C@@H]1C[C@@H]2CCC[C@H]2O1	196809848	TUOKGPUGQNUMBW-BIIVOSGPSA-N	252.095	2.379	50	30	CEGC	
O=C(O)c1cccc([N+](=O)[O-])c1CBr	34565327	WNTCNOMUJRQWGP-UHFFFAOYSA-N	260.043	2.188	50	30	CEGC	
Cc1ccc(NNC(=O)c2ccno2)cc1Cl	147467	SXGOUNMLGQODFL-UHFFFAOYSA-N	251.673	2.393	50	30	CEGC	
I[C@@H]1CCC[C@@H]2CCO[C@@H]12	725343504	LROJVYJZYPMOKA-BWZBUEFSSA-N	252.095	2.379	50	30	CEGC	
CSc1sc(C(=O)NNC(C)=O)c2c1C=CCC2	4349761	ZEIOZIAIYSHNDP-UHFFFAOYSA-N	282.390	2.210	50	30	CEGC	
CC(=O)OCCN(CCCl)Cc1ccccc1	223739910	YWHRVWSFPOXXBN-UHFFFAOYSA-N	255.745	2.291	50	30	CEGC	
O=S(=O)(CCCl)c1cccc(Br)c1	55306553	SVLJZDTWDRQGRT-UHFFFAOYSA-N	283.574	2.462	50	30	CEGC	in-vitro
CN1C(=O)CCc2cc(CBr)ccc21	69803810	HCHPYSKIFRYLBV-UHFFFAOYSA-N	254.127	2.491	50	30	CEGC	
Cc1csc(C(=O)NNC(=O)c2ccco2)c1Cl	82107	XUQFNTTWSLRUJI-UHFFFAOYSA-N	284.724	2.378	50	30	CEGC	
OC[C@H](Br)CC(F)(F)Br	222297669	ZQLMPCIDNLNBFK-GSVOUGTGSA-N	267.895	2.120	50	30	CEGC	
NC(=O)c1noc2c(-c3ccccc3)nc(CCl)nc12	33895308	RGVSDDJPKBSZEO-UHFFFAOYSA-N	288.694	2.123	50	30	CEGC	
COC(=O)NN=C(C)c1ccc(Cl)c([N+](=O)[O-])c1	254375906	JFMFGNBRFCGFBL-UHFFFAOYSA-N	271.660	2.328	50	30	CEGC	
CC[C@H](NC(=O)OC(C)(C)C)C(=O)CBr	128862182	UWIOYJAFUGYQHO-ZETCQYMHSA-N	280.162	2.254	50	30	CEGC	
CC(C)(C)OC(=O)NNCc1ccc(-n2cccn2)cc1	227545024	RYJXLXCZYAZQCO-UHFFFAOYSA-N	288.351	2.402	50	30	CEGC	
CN(C)/C=C(\C#N)C(=O)Nc1ccc(F)c(Cl)c1	140628	DMLUQMJMYFWUGV-BQYQJAHWSA-N	267.691	2.387	50	30	CEGC	
ICCCO[C@@H]1CCCCO1	34607756	BOUGTWGUWOJILO-MRVPVSSYSA-N	270.110	2.355	50	30	CEGC	
O=C1COc2ccc(Br)cc2N1CCCl	36926360	OZSIZAJKVCSLKG-UHFFFAOYSA-N	290.544	2.413	50	30	CEGC	in-vitro
COC(=O)c1cc(C#N)cc(CBr)c1	238354479	LJNXLKFZAIROFO-UHFFFAOYSA-N	254.083	2.240	50	30	CEGC	
CC(C)(C)c1cc(NC(=O)CBr)on1	75771973	KTQOPAUOBHJHTQ-UHFFFAOYSA-N	261.119	2.306	50	30	CEGC	
CC(C)/C(=N/NC(=O)c1ccc(Cl)cc1)C(=O)O	87576	ADQGSFAUTKIXJW-UVTDQMKNSA-N	268.700	2.166	50	30	CEGC	
CC(C)(C)OC(=O)NCCSSCCCN	140117176	LBLRQRCRRGHDPW-UHFFFAOYSA-N	266.432	2.241	50	30	CEGC	
CC(C)(C)OC(=O)[C@H](NC(=O)CCl)c1ccccc1	299805252	GABBQXFZCSOUAX-GFCCVEGCSA-N	283.755	2.424	50	30	CEGC	
CN(C)C=Nc1ccc(OC(=O)N(C)N=O)cc1	256359088	OLFJEWKCCYHVLE-UHFFFAOYSA-N	250.258	2.020	50	30	CEGC	
CC[C@@H](C)COc1ccc(B(O)O)cc1OC[C@H](C)CC	196843047	PSHUSFJMXHPOSM-CHWSQXEVSA-N	294.200	2.216	50	30	CEGC	
CC1(C)[C@H]2CC[C@](CO)(OB(O)C(Cl)Cl)[C@H]1C2	223712319	AVSCILLTVKVJBV-DKCNOQQISA-N	280.988	2.014	50	30	CEGC	
O=C(O)c1ccc(CBr)cc1[N+](=O)[O-]	96336307	WXFDVFNOBCZEQQ-UHFFFAOYSA-N	260.043	2.188	50	30	CEGC	
Cc1c(C)c(C)c(CSCC(=O)NN)c(C)c1C	79217	IKCNIXLVTFNALQ-UHFFFAOYSA-N	266.410	2.452	50	30	CEGC	
CO[C@@]1(CBr)CCN(C(=O)OC(C)(C)C)C1	401517711	ZZSJWENESOJHRL-LLVKDONJSA-N	294.189	2.407	50	30	CEGC	
CC(C)(C)OC(=O)NC1(C(=O)CBr)CC1	129014024	PXESKGYMAGIMIM-UHFFFAOYSA-N	278.146	2.008	50	30	CEGC	
CCO[Si](OCC)(OCC)c1ccc(C(C)=O)cc1	196006161	FWUMCAIEQSOFQB-UHFFFAOYSA-N	282.412	2.145	50	30	CEGC	
Cc1sc(-c2ccc(Cl)cc2)nc1CC(=O)NN	111841	JIXBLEDMPOFODN-UHFFFAOYSA-N	281.768	2.304	50	30	CEGC	
COc1ccc(OC)c(NC(=O)C(Cl)Cl)c1	73678	MRFYBJFXENFYEJ-UHFFFAOYSA-N	264.108	2.446	50	30	CEGC	
COC(=O)c1cc(Cl)ncc1CBr	95642709	DUTSRUZSJHNADH-UHFFFAOYSA-N	264.506	2.417	50	30	CEGC	
CC(C)[C@]12C[C@@H]1[C@H](C)C[C@@H]2NNC(=O)c1ccncc1	101163654	KCGOJFBGYJTXFU-OEYIWLLWSA-N	273.380	2.387	50	30	CEGC	
CCOC(=O)NNC(=S)Nc1ccccc1Cl	3467697	KUDPXBLXHBOHHX-UHFFFAOYSA-N	273.745	2.288	50	30	CEGC	
CC(C)NC(=O)NNc1c(Cl)cncc1Cl	75940	BFAWKHVBRLLHFV-UHFFFAOYSA-N	263.128	2.423	50	30	CEGC	
CCOC(=O)/C(C#N)=C/N(C)c1ccc(F)cc1F	2162978	DZJUCHIYMUHSAO-CMDGGOBGSA-N	266.247	2.372	50	30	CEGC	
O=[N+]([O-])c1ccc(SSCCO)c([N+](=O)[O-])c1	33505664	GXJKMEXOTPHRIQ-UHFFFAOYSA-N	276.295	2.236	50	30	CEGC	
CSc1sccc1/C=C(/C#N)S(C)(=O)=O	108669	VSWJXVCKGTVLBV-YVMONPNESA-N	259.377	2.379	50	30	CEGC	
CC(C)(C)/C=N/N/C=C(\C#N)S(=O)(=O)C(C)(C)C	4344827	WOWPSWOERTVCDT-BPNXTJCCSA-N	271.386	2.186	50	30	CEGC	
Cc1ccc(NNC(=O)c2snnc2C)cc1C	152121	DTHBTYJTLCLNOB-UHFFFAOYSA-N	262.338	2.220	50	30	CEGC	
C[C@H]1CN(SSN2C[C@@H](C)O[C@H](C)C2)C[C@H](C)O1	15771209	HKFSGPJTXXTDTB-HUVAQWKNSA-N	292.470	2.416	50	30	CEGC	
CCOC(=O)C(=O)[C@@H](Br)Cc1ccccc1	140910482	CGNJOYUSPNGALU-JTQLQIEISA-N	285.137	2.125	50	30	CEGC	
CC[C@@H]1C(C#N)=C(N)Oc2c1c(=O)oc1ccccc21	154631	ASICXOLEJDTBNO-MRVPVSSYSA-N	268.272	2.373	50	30	CEGC	
CCOC(=O)c1cc(C(=O)Cl)cc([N+](=O)[O-])c1	33611269	ILPBPWRYTWVDGD-UHFFFAOYSA-N	257.629	2.151	50	30	CEGC	
BrC[C@H]1OC[C@@H](COCc2ccccc2)O1	6096417	XRDOVVFGDQXDTR-NEPJUHHUSA-N	287.153	2.340	50	30	CEGC	
NNC(=O)c1[nH]c2ccc([N+](=O)[O-])cc2c1-c1ccccc1	81368	RUBOJXZAEGCNBQ-UHFFFAOYSA-N	296.286	2.347	50	30	CEGC	
COc1ccc2c(c1)CC[C@@H](Br)[C@H]2O	39471107	CSDLOOIGBHGMMI-MNOVXSKESA-N	257.127	2.438	50	30	CEGC	
CC(=O)O[C@H](Br)/C=C/CBr	60249108	ZPTZOBRTOWPGCN-SZKDQXIBSA-N	271.936	2.222	50	30	CEGC	
CC(=NNC(N)=O)c1cnc(-c2cccs2)s1	1080660418	TWTQUZFBNJGIMD-UHFFFAOYSA-N	266.351	2.264	50	30	CEGC	
C[C@]1(c2ccc(Br)cc2)CC(=O)OC1=O	59093936	CMENROMCGVAVJL-LLVKDONJSA-N	269.094	2.180	50	30	CEGC	in-vitro
Cn1cc(Cl)c(/C=C(\C#N)S(=O)(=O)C(C)(C)C)n1	77532	ZKBNLGNUFMJWFQ-VMPITWQZSA-N	287.772	2.151	50	30	CEGC	
CC(C)(C)OC(=O)CCI	38777613	GILNHUAOFIUFOU-UHFFFAOYSA-N	256.083	2.153	50	30	CEGC	
CN(CCOCCBr)C(=O)OC(C)(C)C	301053090	XMWBHBWDIMWCKF-UHFFFAOYSA-N	282.178	2.265	50	30	CEGC	
C=CCN/C=C(\C#N)S(=O)(=O)c1ccc(Cl)cc1	20442242	QRJUZXLESWRKLR-FMIVXFBMSA-N	282.752	2.254	50	30	CEGC	
IC[C@@H]1CN=C(c2ccccc2)O1	36472889	YMHOTMGSGXOMNO-SECBINFHSA-N	287.100	2.267	50	30	CEGC	
N#C/C=C/C=C/c1nnn(-c2ccc(Cl)cc2)n1	4370250	RXAKMIJZLPSSFD-ZPUQHVIOSA-N	257.684	2.409	50	30	CEGC	
N#C/C(=C\c1ccc(C#N)cc1)S(=O)(=O)c1ccccn1	95261	VNAYSBZZAIGCIU-NTEUORMPSA-N	295.323	2.292	50	30	CEGC	
C=CC(=O)OCCCCCOC(=O)[C@@H](C)Br	33611475	ILSWEUDQMRFOAY-SECBINFHSA-N	293.157	2.213	50	30	CEGC	
Clc1cnc(CI)nc1	39121236	XAPWTDCSEMWTPP-UHFFFAOYSA-N	254.458	2.065	50	30	CEGC	
O=C1C[C@@]2(CCc3cc(Br)ccc32)C(=O)O1	127815802	FYJYRCCBSKKHMB-GFCCVEGCSA-N	281.105	2.107	50	30	CEGC	
CC(=O)Nc1cc([N+](=O)[O-])ccc1CBr	90627547	YDWDVJVLNIFXJZ-UHFFFAOYSA-N	273.086	2.448	50	30	CEGC	
CCO[Si](OCC)(OCC)O[Si](C)(C)C	196519128	OPVRXFLDMSPNDD-UHFFFAOYSA-N	252.459	2.383	50	30	CEGC	
CN(CCN(C)C(=O)OC(C)(C)C)C(=O)Cl	196784398	ASXJGFBXIYFSJC-UHFFFAOYSA-N	250.726	2.144	50	30	CEGC	
C[C@H](Br)C(=O)c1ccc2c(c1)CC(=O)N2C	36903520	OEZZORQLLHKMQM-ZETCQYMHSA-N	282.137	2.172	50	30	CEGC	
O=C(CNc1ccc(F)cc1)NN=Cc1ccccc1O	254431924	FDQBATYDCYPHGB-UHFFFAOYSA-N	287.294	2.094	50	30	CEGC	
Nc1nc(Br)ccc1CBr	238619706	CGHPUYHJKOSHNN-UHFFFAOYSA-N	265.936	2.321	50	30	CEGC	
Cc1cc(NC(=O)/C(C#N)=C/c2ccc(C#N)cc2)no1	140928	SGSBCQULXOTEFI-NTUHNPAUSA-N	278.271	2.400	50	30	CEGC	
CSC1=C(C#N)C(=O)N[C@H](c2ccccc2O)S1	138412	BMYPWEVZWIEMRP-NSHDSACASA-N	278.358	2.352	50	30	CEGC	
O=C(CBr)c1cnn(-c2ccccc2)c1	34491621	SEYIRGDHIYBCBA-UHFFFAOYSA-N	265.110	2.450	50	30	CEGC	
O=C(NN=Cc1cccnc1)c1cccc(Cl)c1	13115207	NQAILPIJQPUTRD-UHFFFAOYSA-N	259.696	2.499	50	30	CEGC	
Cc1cc(C(=O)NNc2ccc(F)cc2F)no1	152978	ZBKJTPTXHSHUEO-UHFFFAOYSA-N	253.208	2.018	50	30	CEGC	
CN(C)c1ccc(CNNC(=O)OC(C)(C)C)cc1	97758960	CQPJOYHGNYELQA-UHFFFAOYSA-N	265.357	2.282	50	30	CEGC	
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)c1ccc(O)c(O)c1	3871438	CANOJKGQDCJDOX-VZUCSPMQSA-N	297.266	2.299	50	30	CEGC	in-vivo
CCOC(=O)/C(C#N)=C/c1csc([N+](=O)[O-])c1	143154	MSYNUKGVDDGYAQ-FPYGCLRLSA-N	252.251	2.126	50	30	CEGC	
NC(=O)[C@H](Br)Cc1ccc(C(F)(F)F)cc1	95829260	ZJVZJRATFJKICO-MRVPVSSYSA-N	296.086	2.497	50	30	CEGC	
COCCOc1cc(C#N)c(N)cc1OCCCCl	95935064	CTBMVAXKKVNKJD-UHFFFAOYSA-N	284.743	2.173	50	30	CEGC	
CCO[Si](OCC)(OCC)c1ccc2c(ccn2C)c1	196054450	ZFBCXQMOQSLNJO-UHFFFAOYSA-N	293.439	2.434	50	30	CEGC	
CC1=C(C#N)S(=O)(=O)[C@H](C#N)[C@@H](c2ccccc2)C1	142839	PCVREDVFJBIXPK-TZMCWYRMSA-N	272.329	2.278	50	30	CEGC	
IC[C@@H]1CC[C@@]2(CCCOC2)O1	306510575	DDUQAXLNEJKFOQ-DTWKUNHWSA-N	282.121	2.150	50	30	CEGC	
C/C(=N\NC(N)=O)c1cc(Cl)cc(Cl)c1O	13123085	UFUOEKYHBCFTGW-YIXHJXPBSA-N	262.096	2.091	50	30	CEGC	
CC(C)(C)OC(=O)NC1CC(Br)C1	307276006	PZFNRPBCGYMXDZ-UHFFFAOYSA-N	250.136	2.437	50	30	CEGC	
NC(=O)[C@@H](Cl)c1ccc(Br)cc1F	50979314	BHTOIVRZPQFCDK-ZETCQYMHSA-N	266.497	2.353	50	30	CEGC	
CC(C)(C)OC(=O)N1CCCN(C(=O)Cl)CC1	238070948	LBPVVHSHGVBSDZ-UHFFFAOYSA-N	262.737	2.288	50	30	CEGC	
C[C@@H]1C(=O)O[C@@H]2O[C@]3(C)CC[C@@H]4[C@@H](C)CC[C@@H]1[C@]24OO3	97978087	BLUAFEHZUWYNDE-OZUWTWBMSA-N	282.336	2.395	50	30	CEGC	in-vitro
CC(C)(C)C1=NC[C@@H](CI)O1	390822203	SNDMCVYOFDMOOW-ZCFIWIBFSA-N	267.110	2.265	50	30	CEGC	
Cc1nnsc1C(=O)NNc1ccc(Cl)cc1	152301	TWITYFFCXUSMPR-UHFFFAOYSA-N	268.729	2.257	50	30	CEGC	
O=C(NNc1ccccc1C(F)(F)F)c1ccno1	147170	XPTHJHFEFHBVDE-UHFFFAOYSA-N	271.198	2.450	50	30	CEGC	
CCO[Si](CCSC(C)=O)(OCC)OCC	195754825	FPQLAGZIFPNCND-UHFFFAOYSA-N	266.435	2.315	50	30	CEGC	
O=C(N/N=C/c1cccs1)N/N=C/c1cccs1	171945	RDICHMWQGXTWDR-INOXDZRUSA-N	278.362	2.477	50	30	CEGC	
C/C(=C(/C#N)C(=O)Nc1ccc(F)cc1F)N(C)C	92050	SLIAFMHUEPTIKP-CSKARUKUSA-N	265.263	2.262	50	30	CEGC	
CCOC(=O)NNC(=S)Nc1cccc(Cl)c1	4391836	HKVSJXIXVYALQX-UHFFFAOYSA-N	273.745	2.288	50	30	CEGC	
CN(C)c1ccc(/C=C(\C#N)S(C)(=O)=O)c(Cl)c1	111618	NUNYXTYFBHYDPR-IZZDOVSWSA-N	284.768	2.315	50	30	CEGC	
NNC(=O)c1sccc1NC(=O)c1ccccc1Cl	82949	KMZJOIRHRUGKRM-UHFFFAOYSA-N	295.751	2.257	50	30	CEGC