smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cc1ccc(S(=O)(=O)/C(C#N)=C/Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	1037382	VAUYKIRTPDSWGR-MHWRWJLKSA-N	434.361	5.283	50	30	IKGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNc1cccc(C(F)(F)F)n1	12369898	PKJFTMXXBKTRCA-UHFFFAOYSA-N	431.201	5.128	50	30	IKGC	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](Br)[C@H](C(C)=O)[C@@]4(C)CC[C@@H]32)C1	96334222	USMVITRIRORNNZ-BLACJIEISA-N	437.418	5.460	50	30	IKGC	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@H]4C[C@@H](Br)[C@H](C(C)=O)[C@@]4(C)CC[C@H]32)C1	96334219	USMVITRIRORNNZ-XNONYCQISA-N	437.418	5.460	50	30	IKGC	
CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C/C(=C\c2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1	1771591562	CVIGOTGLUIWZLG-SCAIMDKKSA-N	448.083	5.567	50	30	IKGC	
C[Si](C)(C)OCC[C@](CO[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	195807715	FKAKIAINQCBRDM-QGZVFWFLSA-N	438.862	5.048	50	30	IKGC	
CCCCCCOOC(=O)c1ccc(-c2ccc(C[C@@H](C)CC)cc2)c(-c2ccccc2)c1	137260430	OBIDYWBGFBESTE-QHCPKHFHSA-N	444.615	8.278	50	30	IKGC	
O=C(NNc1c(Cl)cc(Cl)cc1Cl)NC(=O)c1c(Cl)cccc1Cl	2161510	YWSWBJWKBARPCA-UHFFFAOYSA-N	427.502	5.420	50	30	IKGC	
Nc1c(C(=O)N/N=C/c2ccc(F)cc2)oc2nc(-c3ccccc3)cc(-c3ccco3)c12	8636941	SIWDLQVDWPMPGB-CCVNUDIWSA-N	440.434	5.240	50	30	IKGC	
O=P(O[C@H](Cl)CCCl)(O[C@H](Cl)CCCl)O[C@H](Cl)CCCl	111361693	DHNUXDYAOVSGII-CIUDSAMLSA-N	430.907	5.726	50	30	IKGC	
O=P(OCCC(Cl)Cl)(OCCC(Cl)Cl)OCCC(Cl)Cl	77951602	XHTMGDWCCPGGET-UHFFFAOYSA-N	430.907	5.726	50	30	IKGC	
CC(C)(C)c1ccc(P(=O)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1	142570511	PNWKMUUTDFAROK-UHFFFAOYSA-N	446.615	7.219	50	30	IKGC	
O=C(CSc1ccc(Cl)cc1)NN=Cc1ccc(OCc2ccc(F)cc2)cc1	252601411	FADSHVPMSNXOHG-UHFFFAOYSA-N	428.916	5.301	50	30	IKGC	
O=C(NNc1c(Cl)cccc1Cl)c1csc(Cc2c(Cl)cccc2Cl)n1	8636881	WFRKYKPAITVPCS-UHFFFAOYSA-N	447.174	6.104	50	30	IKGC	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3C4=CC[C@H](O[Si](C)(C)C(C)(C)C)[C@@]4(C)CC[C@H]32)C1	575228726	PLFHJOVTZWTAMR-NCYFNTRSSA-N	444.732	7.191	50	30	IKGC	in-vitro
CC(C)(C)COP(OCC(C)(C)C)(c1ccccc1)(c1ccccc1)c1ccccc1	100079571	BCVVJYHEDHQGLA-UHFFFAOYSA-N	436.576	6.472	50	30	IKGC	
N#C/C(=C1/SC=C(c2ccc(Cl)cc2)N1c1ccccc1)c1nc2ccccc2[nH]1	8636635	XYBPFQVVJXDIEJ-CLCOLTQESA-N	426.932	6.660	50	30	IKGC	
O=C(Nc1ccccc1C(=O)NNc1c(Cl)cc(Cl)cc1Cl)c1cccs1	1042532	MJKQVOFQRGSPHA-UHFFFAOYSA-N	440.739	5.718	50	30	IKGC	
N#CC(C#N)=C(SCc1c(F)cccc1Cl)SCc1c(F)cccc1Cl	3169999	SQFKKHLFLDKJEL-UHFFFAOYSA-N	427.328	6.697	50	30	IKGC	
N#CC(/N=C/c1ccccc1)=C(\C#N)NCc1ccccc1Sc1ccc(Cl)cc1	2151575	GIUSEFFBIFPHED-COYCYNQOSA-N	428.948	5.959	50	30	IKGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NN(C)c1cccc(F)c1C#N	1048749	OZHRHBURQDTRKT-UHFFFAOYSA-N	434.258	5.141	50	30	IKGC	
O=C(COc1ccccc1CSc1ccc(Cl)cc1)N/N=C/c1ccccc1Cl	2155603	AWUCMOHWYAJJPY-DHRITJCHSA-N	445.371	5.815	50	30	IKGC	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@@H]3[C@@H]4C[C@@H](Br)[C@H](C(C)=O)[C@@]4(C)CC[C@H]32)C1	5339479	USMVITRIRORNNZ-NUDIJZITSA-N	437.418	5.460	50	30	IKGC	
CCCCC[C@@H](CC(=O)CCc1ccc(O[Si](C)(C)C)c(OC)c1)O[Si](C)(C)C	195782332	QSCYHICASIDISY-NRFANRHFSA-N	438.757	6.601	50	30	IKGC	
Cc1c(C)c(C)c(CSCC(=O)N/N=C/c2cc(Cl)cc(Cl)c2O)c(C)c1C	3161634	WGWFMRJJUAFTOW-KTZMUZOWSA-N	439.408	5.625	50	30	IKGC	
CS/C(Nc1cccc(C(F)(F)F)c1)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1	3126562	OIDZPEDDRCNOLM-NXVVXOECSA-N	432.876	5.300	50	30	IKGC	
N#C/C(=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)c1nc2ccccc2[nH]1	8626626	MNIJPJXPXYAROB-UKTHLTGXSA-N	447.338	6.925	50	30	IKGC	
CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)C(=O)c2cccnc21)(C(C)C)C(C)C	201100745	AIVVBBARCYSYDU-SIKLNZKXSA-N	445.626	7.353	50	30	IKGC	
O=C(N/N=C/c1ccc(C(F)(F)F)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	3138738	YUPIQBUHCKENOA-FLUNURKVSA-N	443.269	5.899	50	30	IKGC	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/NC(N)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	2265351960	VOFZBWVFCCOKSK-DQGVCUNSSA-N	441.704	7.052	50	30	IKGC	
CC1=C(CCCCCCCCCCCCCCCCC2=C(C)C(=O)OC2=O)C(=O)OC1=O	85576437	ZOXQKIRYCLFUCD-UHFFFAOYSA-N	446.584	6.028	50	30	IKGC	biogenic
O=[N+]([O-])c1ccc(/C(=C\CBr)c2ccc(-c3ccc(Cl)cc3)cc2)cc1	38652202	GQBFSMFIHUYXCM-BKUYFWCQSA-N	428.713	6.742	50	30	IKGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNc1c(Cl)cccc1Cl	3119784	JMAPXXOWLJHUPR-UHFFFAOYSA-N	431.106	6.021	50	30	IKGC	
ClP(Cc1ccc2c(c1)OCO2)(c1ccccc1)(c1ccccc1)c1ccccc1	498050497	GNRIMTZBICWGBE-UHFFFAOYSA-N	432.887	5.599	50	30	IKGC	
O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1)c1ccncc1	254843622	DTBNRCVSXJIYPK-UHFFFAOYSA-N	443.510	5.365	50	30	IKGC	
Cc1cc(C(C)(C)C)ccc1S[S@@](=O)N(C)C(=O)Oc1ccccc1OC(C)C	33874042	HAITZNKEWLQLEW-LJAQVGFWSA-N	435.611	5.881	50	30	IKGC	
C[C@@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(Br)s1	8403378	QQGUATXILAWDIE-CYGNYLSHSA-N	429.339	5.095	50	30	IKGC	
CCCCCCCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C)C(=O)OC	195783785	QSSVMTKWPPSPAQ-VWLOTQADSA-N	442.801	8.811	50	30	IKGC	
CO[C@@H]1C[C@H]2[C@H]3[C@H](O)C[C@H](O[Si](C)(C)C(C)(C)C)[C@@]3(C)CC[C@H]2[C@@]2(C)CC[C@@H]3C[C@]312	575232050	CWPPKHIKAOYONS-WZDBQTIYSA-N	434.737	6.015	50	30	IKGC	in-vitro
CCC[C@H](N(NC(=O)c1cccc(OC)c1CC)C(=O)c1cc(C)cc(C)c1)C(C)(C)C	118638001	LZWZPGLVHLSWQX-DEOSSOPVSA-N	438.612	5.876	50	30	IKGC	
O=[N+]([O-])c1ccc(/C(=C/CBr)c2ccc(-c3ccc(Cl)cc3)cc2)cc1	38652199	GQBFSMFIHUYXCM-FYJGNVAPSA-N	428.713	6.742	50	30	IKGC	
CCCCCCCCCCCCCCCC(=O)Oc1c(C)cc([N+](=O)[O-])cc1[N+](=O)[O-]	95721980	YHMHDXYEQCWMCT-UHFFFAOYSA-N	436.549	7.198	50	30	IKGC	
CCOC(=O)/C(C#N)=C1/SC=C(c2ccc(Br)cc2)N1Cc1ccccc1	12340138	UOKBXSGZWGFWES-CZIZESTLSA-N	441.350	5.295	50	30	IKGC	
C/C(C=O)=C\CC[C@@H](C)[C@H]1CC[C@@]2(C)C3=CC[C@H]4C(C)(C)[C@@H](O)CC[C@]4(C)C3=CC[C@]12C	85995461	RMOSHOXMAZYZOK-AZIDVCJLSA-N	438.696	7.434	50	30	IKGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1c(F)cccc1Cl	1047204	DMRUGHINYYFEOI-UHFFFAOYSA-N	429.666	5.898	50	30	IKGC	
CC(C)(C)c1cc(P(Cl)c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1	100050437	RUMHINFRQQGPQA-UHFFFAOYSA-N	445.071	8.463	50	30	IKGC	
O=C(NN=Cc1cn(-c2ccccc2)nc1-c1ccc(-c2ccccc2)cc1)c1ccccc1	263630425	TXLCEOBFTSRODV-UHFFFAOYSA-N	442.522	5.970	50	30	IKGC	
C=C(C(=O)c1c(OC)cc2c(c1OC)OCO2)c1ccccc1O[Si](C)(C)C(C)(C)C	2048484312	PSHWUNAFFRCQOJ-UHFFFAOYSA-N	442.584	5.713	50	30	IKGC	
CCOC(=O)/C(C#N)=C/C=C1/N(C)c2ccc(-c3nc4cc(C)ccc4o3)cc2C1(C)C	38613319	MPWHKYNUMSYUBY-RRBVXGJZSA-N	427.504	5.428	50	30	IKGC	
CCCCCCC#Cc1cncc(C(=O)NNC(=O)Nc2cc(Cl)cc(Cl)c2)c1	17545239	GHFFZNHBBUDSPS-UHFFFAOYSA-N	433.339	5.177	50	30	IKGC	
Cc1cc(Oc2ccc(C(F)(F)F)cc2NC(=O)C(Cl)Cl)cc(C)c1Cl	95748062	BCXFRJPIOCUPCE-UHFFFAOYSA-N	426.649	6.510	50	30	IKGC	
Cl[C@H](CCCCC[C@@H](Cl)CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl	100352642	GYNMKPTWBKSWPK-RKDXNWHRSA-N	431.873	7.672	50	30	IKGC	
Cc1ccc(C)c(C=CC(=O)NN=Cc2ccc(OCc3c(F)cccc3Cl)cc2)c1	2265276513	QCUNCZWDCZUIRX-UHFFFAOYSA-N	436.914	5.838	50	30	IKGC	
CO[Si](C)(C)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	195768229	JCXUMXSOKCFWQJ-UHFFFAOYSA-N	436.284	5.967	50	30	IKGC	
N#C/C(=C/c1ccccc1OCc1c(Cl)cccc1Cl)C(=O)c1ccc(Cl)cc1	12367189	ULXXKNCWOCNXDV-ATVHPVEESA-N	442.729	7.016	50	30	IKGC	
CCCCC(C(=O)N/N=C/c1ccc(C(C)C)cc1)C(=O)N/N=C/c1ccc(C(C)C)cc1	12368525	QBNAXSUXLDWLFN-POAOKBCDSA-N	448.611	5.340	50	30	IKGC	
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]2CC[C@]2(C)[C@@H](C(C)=O)[C@H](Br)C[C@H]32)C1	96334224	USMVITRIRORNNZ-CGDAUVCTSA-N	437.418	5.460	50	30	IKGC	
Cl[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	39293779	YBBDIXWREGHZRM-FXSWLTOZSA-N	438.951	5.338	50	30	IKGC	
Cn1nc(-c2ccc(/C=N/NC(=O)c3ccc(Cl)cc3Cl)s2)cc1C(F)(F)F	2142218	RGWWYFZXGHEBFC-LIMNOBDPSA-N	447.269	5.238	50	30	IKGC	
C[Si](C)(C)OP(=O)(CCCN([Si](C)(C)C)[Si](C)(C)C)O[Si](C)(C)C	195811337	JZDTZMYJMNNLBC-UHFFFAOYSA-N	427.823	6.244	50	30	IKGC	
O=C(NNC(=S)Nc1cc(Cl)ccc1Cl)c1sc2ccccc2c1Cl	1026716	ZEOUUFSXSQDSRE-UHFFFAOYSA-N	430.769	5.493	50	30	IKGC	
CCCS/C(Nc1ccccc1Cl)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1	8637168	KQMNMTWJLLLHNR-ZCXUNETKSA-N	427.378	5.715	50	30	IKGC	
CCCCCCCCCCCCCCCCCCNC(=O)NS(=O)(=O)CCCl	111416207	UGURZQIXJUOTML-UHFFFAOYSA-N	439.106	6.116	50	30	IKGC	
CCCCCCCCSSc1nnc(SSCCCCCCCC)s1	100059139	ZFOMEJJNWNWWIB-UHFFFAOYSA-N	438.819	8.740	50	30	IKGC	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/NC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C	2265351959	VOFZBWVFCCOKSK-COEOPUEISA-N	441.704	7.052	50	30	IKGC	
CC(C)CCC[C@@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(N)=O)CC[C@]4(C)[C@H]3CC[C@@]21C	2265351962	VOFZBWVFCCOKSK-QWGGVVOKSA-N	441.704	7.052	50	30	IKGC	
C[Si](OCCCc1ccccc1)(OCCCc1ccccc1)OCCCc1ccccc1	195766713	LMHQIJHSJNGPJP-UHFFFAOYSA-N	448.679	6.503	50	30	IKGC	
CCCCCCCCCCCCCCCCCCCC[C@@H](O[Si](C)(C)C)C(=O)OC	195783786	QSSVMTKWPPSPAQ-RUZDIDTESA-N	442.801	8.811	50	30	IKGC	
COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC(=O)C(Cl)Cl	1027045	NUWUQCWJTJLWAB-UHFFFAOYSA-N	428.215	5.088	50	30	IKGC	
C=C1CC[C@H](O[Si](C)(C)C(C)(C)C)C/C1=C\C=C1/CCC[C@@]2(C)[C@@H]1CC[C@@H]2[C@H](C)CO	198071200	NIRJEDPAKOGUNG-NMBKVJHMSA-N	444.776	7.815	50	30	IKGC	
CC1(C)[C@H](O[Si](C)(C)C(C)(C)C)C/C(=C\c2ccc(Cl)cc2)[C@@]1(O)Cn1cncn1	1771591561	CVIGOTGLUIWZLG-CXZFYXSBSA-N	448.083	5.567	50	30	IKGC	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C/C(=N\NC(N)=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	96341938	LEZQYHJHAPSJQK-WRPXTIGJSA-N	441.704	6.908	50	30	IKGC	
N#C/C(=C\c1ccc(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])o1)S(=O)(=O)c1ccccc1	1043621	VQYBRQNOVRCOHB-LFIBNONCSA-N	448.378	5.212	50	30	IKGC	
C[C@H](Oc1ccc(-c2ccccc2)cc1)C(=O)N/N=C/c1ccc(Br)s1	8403372	QQGUATXILAWDIE-KOUDTOEKSA-N	429.339	5.095	50	30	IKGC	
O=P(O[C@@H](Cl)CCCl)(O[C@@H](Cl)CCCl)O[C@@H](Cl)CCCl	2007350	DHNUXDYAOVSGII-IWSPIJDZSA-N	430.907	5.726	50	30	IKGC	
Cc1ccc(-c2cc(-c3ccco3)c3c(N)c(C(=O)N/N=C/c4ccccc4)oc3n2)cc1	1035486	WLRPTNUTYAUYJQ-RWPZCVJISA-N	436.471	5.409	50	30	IKGC	
N#CC(/N=C/c1cccs1)=C(\C#N)NCc1ccccc1Sc1ccc(Cl)cc1	2151596	LTAVXOZTZJTSLD-LLSCVAHISA-N	434.977	6.020	50	30	IKGC	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1csnc1-c1c(Cl)cccc1Cl	3135324	RKXWUTZNPLSIRZ-QPJQQBGISA-N	445.158	6.188	50	30	IKGC	
Cl[C@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1	136575432	YBBDIXWREGHZRM-XPGKHFPBSA-N	438.951	5.338	50	30	IKGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1cc(Cl)ccc1Cl	1042507	VAUGOKHKEHKNLS-UHFFFAOYSA-N	446.121	6.412	50	30	IKGC	
CC(=O)NN(C)c1ccc(C(F)(F)F)cc1NC(=O)c1sc2ccccc2c1Cl	1036297	CFJHSCRKOTYQCJ-UHFFFAOYSA-N	441.862	5.313	50	30	IKGC	
O=P(O[C@@H](Cl)CCCl)(O[C@@H](Cl)CCCl)O[C@H](Cl)CCCl	111361696	DHNUXDYAOVSGII-HLTSFMKQSA-N	430.907	5.726	50	30	IKGC	
O=C(NC12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)c1nn(CCCCCBr)c2ccccc12	2265364092	JKYXWDCDKGVNGP-XHICYHHKSA-N	444.417	5.300	50	30	IKGC	
O=C(Nc1ccccc1Sc1ccc(C(F)(F)F)cc1[N+](=O)[O-])C(Cl)Cl	1037219	WXPMJWJTFCNYGM-UHFFFAOYSA-N	425.215	5.507	50	30	IKGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1c(Cl)cccc1Cl	1047210	NOSXFHJCNCYTJJ-UHFFFAOYSA-N	446.121	6.412	50	30	IKGC	
O=C(CNc1ccccc1)NN=Cc1ccc(OCc2ccc(Cl)cc2Cl)cc1	254824142	WSBQWPBFBALDIX-UHFFFAOYSA-N	428.319	5.135	50	30	IKGC	
Cc1cc2c(cc1C=C(C#N)C#N)[C@@H](C)CC(C)(C)N2CCOC(=O)Nc1ccccc1	31318982	MBGQLEMLPRDFQM-IBGZPJMESA-N	428.536	5.766	50	30	IKGC	
CC(C)(C)c1csc(-c2ccc(/C=C(\C#N)S(=O)(=O)c3cccc(Cl)c3)cc2)n1	2152919	MKDJAHXHWNDUML-YBFXNURJSA-N	442.993	6.099	50	30	IKGC	
N#C/C(=C\c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)C(=O)c1ccccc1	8616512	KEGJRKVSQXSGPN-XNTDXEJSSA-N	435.323	6.774	50	30	IKGC	
C[Si](C)(C)OCC[C@@](CO[Si](C)(C)C)(O[Si](C)(C)C)C(=O)O[Si](C)(C)C	195807717	FKAKIAINQCBRDM-KRWDZBQOSA-N	438.862	5.048	50	30	IKGC	
Cc1c(C)c(C)c(CSCC(=O)NNC(=O)c2ccc(Cl)cc2Cl)c(C)c1C	2152127	YUAQUKMDEPWKRO-UHFFFAOYSA-N	439.408	5.230	50	30	IKGC	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@@H]3CCC4=C/C(=N/NC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C	2265351963	VOFZBWVFCCOKSK-SMWQCMBJSA-N	441.704	7.052	50	30	IKGC	
N#C/C(=C\c1sccc1Oc1ccccc1)S(=O)(=O)c1ccc(C(F)(F)F)cn1	6489605	IZCZSPHUNYRJSH-XNTDXEJSSA-N	436.436	5.293	50	30	IKGC	
N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1cccs1	1037473	YJIARGCSGVFVGN-XYOKQWHBSA-N	426.363	5.036	50	30	IKGC	
N#C/C(=C\c1ccccc1Sc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Cl)cc1	2152248	UJBKCQRARSXDBH-DEDYPNTBSA-N	446.380	6.483	50	30	IKGC	
N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(OCc2ccc(Cl)c(Cl)c2)cc1	3046515	XWGZZCCWMVRXIL-WOJGMQOQSA-N	448.271	7.655	50	30	IKGC	
O=C(NNc1cc(C(F)(F)F)nc2ccccc12)Nc1ccc(OC(F)(F)F)cc1	1039386	MGFAJCBXASHDNT-UHFFFAOYSA-N	430.308	5.301	50	30	IKGC	
CC(=O)NCCSSc1cc(Cl)ccc1-c1ccc(Cl)cc1[S@](=O)O	32130340	LJYZOURTNYCWPT-UHFFFAOYSA-N	436.407	5.117	50	30	IKGC	
CCN(CC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)c(NC(=O)CCCl)c1	111412899	DZCVQWOJMDITIP-OCOZRVBESA-N	428.880	5.295	50	30	IKGC	
COc1c(C)c2c(c(O[Si](C)(C)C(C)(C)C)c1C/C=C(\C)CCC(=O)O)C(=O)OC2	198042969	ZMTFSZLFEGAGIR-NTEUORMPSA-N	434.605	5.412	50	30	IKGC	in-vitro
O=C(NN=C1CC2(c3ccccc31)C1CC3CC(C1)CC2C3)c1ccc(Cl)cc1Cl	2265279035	CCAMVQMWWBGZLL-UHFFFAOYSA-N	439.386	6.225	50	30	IKGC	
N#C/C(=C\c1ccc(Cl)c(Cl)c1)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N	8626504	RIDKLAMCSYXFLU-SFQUDFHCSA-N	430.298	5.906	50	30	IKGC	
C[C@H](C(=O)OCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	137483607	LPHYKCJHZGTXDE-HSZRJFAPSA-N	425.488	5.112	50	30	IKGC	
C[C@@H](C(=O)OCc1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1	137483550	LPHYKCJHZGTXDE-QHCPKHFHSA-N	425.488	5.112	50	30	IKGC	
Nc1c(C(=O)N/N=C/c2cccs2)oc2nc(-c3ccccc3)cc(-c3ccccc3)c12	8636641	KQVUVVYEDDELCN-JFLMPSFJSA-N	438.512	5.569	50	30	IKGC	
Cc1c(C)c(C)c(CSCC(=O)NNC(=S)Nc2ccccc2Cl)c(C)c1C	2152133	ZWJDWWGHNWFZST-UHFFFAOYSA-N	436.046	5.133	50	30	IKGC	
CCCCCCCCCCCCCCCCCCN(C(=O)C(C)C)[C@H]1CC(=O)OC1=O	111895255	OHUPFRGAUGZKCY-QHCPKHFHSA-N	437.665	6.575	50	30	IKGC	
Cc1cc2c(cc1C=C(C#N)C#N)[C@H](C)CC(C)(C)N2CCOC(=O)Nc1ccccc1	31318978	MBGQLEMLPRDFQM-LJQANCHMSA-N	428.536	5.766	50	30	IKGC	
C/C(=N\NC(=O)Cn1c2ccc(Cl)cc2c2nc3ccccc3nc21)c1ccc(C)cc1	38818334	SPKNUUBXHKGQBC-MUFRIFMGSA-N	441.922	5.240	50	30	IKGC	
Cc1cc(C(=O)NNc2c(Cl)cccc2Cl)nn1-c1c(Cl)cccc1Cl	3119799	UPFGHAMWFSNHNG-UHFFFAOYSA-N	430.122	5.551	50	30	IKGC	
N#C/C(=C\c1ccc(C(F)(F)F)cc1)c1ccc(OCc2c(F)cccc2Cl)cc1	2158717	SHIBEQAFIMZYKX-SFQUDFHCSA-N	431.816	7.141	50	30	IKGC	
CCCCCCCCCCCCCCCCCCN(C(=O)C(C)C)[C@@H]1CC(=O)OC1=O	111895252	OHUPFRGAUGZKCY-HSZRJFAPSA-N	437.665	6.575	50	30	IKGC	
N#CC(C#N)=C/C=C(/Sc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)cc1	12366780	WDGJMFMRAZTPAL-OMCISZLKSA-N	426.250	6.514	50	30	IKGC	
Cc1cc(C(C)(C)C)ccc1S[S@](=O)N(C)C(=O)Oc1ccccc1OC(C)C	33874044	HAITZNKEWLQLEW-GDLZYMKVSA-N	435.611	5.881	50	30	IKGC	
CC(C)(C)c1csc(-c2ccc(/C=C(\C#N)C(=O)c3cccc(C(F)(F)F)c3)cc2)n1	12367048	HAFSIPKNNSPXLG-WOJGMQOQSA-N	440.490	6.916	50	30	IKGC	
CCCCCCCCOc1cc(CBr)cc(OCCCCCCCC)c1	220478246	GFUZWLMUFOHWHL-UHFFFAOYSA-N	427.467	8.060	50	30	IKGC	
Cl[C@@H](CCCCC[C@@H](Cl)CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl	100352637	GYNMKPTWBKSWPK-DTORHVGOSA-N	431.873	7.672	50	30	IKGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N/N=C/c1cccc([N+](=O)[O-])c1	1047207	YKIDKQJCIOCKOF-ZVBGSRNCSA-N	434.239	5.021	50	30	IKGC	
CC(C)(OP(=O)(Cl)OC(C)(C)C(Cl)(Cl)Cl)C(Cl)(Cl)Cl	109249641	VCUDEYVNYUZPBS-UHFFFAOYSA-N	435.326	6.664	50	30	IKGC	
N#C/C(=C\c1ccc(OC(=O)c2ccc(Cl)cc2Cl)cc1)C(=O)c1cccs1	8648414	BOGBLQPRCRGORG-GXDHUFHOSA-N	428.296	6.064	50	30	IKGC	
Cc1c(Cl)c(=O)oc2cc(OP(=O)(OCCCCl)OCCCCl)ccc12	2037800	DLPJKVIZJBVNNT-UHFFFAOYSA-N	443.647	5.533	50	30	IKGC	
O=C(CCCl)O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc21	33934963	URHIXYZCUFKWPM-HAVVHWLPSA-N	446.117	5.070	50	30	IKGC	
CC(C)CCC[C@H](C)[C@@H]1CC[C@@H]2[C@H]3CCC4=C/C(=N/NC(N)=O)CC[C@]4(C)[C@@H]3CC[C@]12C	256329229	VOFZBWVFCCOKSK-YDQKCTMPSA-N	441.704	7.052	50	30	IKGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNc1c(Cl)cncc1Cl	1042685	UOCNEOJCPSJYAV-UHFFFAOYSA-N	432.094	5.416	50	30	IKGC	
c1ccc(COCCCC[P+](c2ccccc2)(c2ccccc2)c2ccccc2)cc1	59102569	DNOHAWPYGRNKAU-UHFFFAOYSA-N	425.532	5.978	50	30	IKGC	
CCCCc1ccc(NC(=S)NNC(=O)CSCc2cccc3ccccc23)cc1	8647829	PAHVOHUOQZDLGX-UHFFFAOYSA-N	437.634	5.433	50	30	IKGC	
CS/C(Nc1ccccc1)=C(/C#N)C(=O)c1cc(-c2ccccc2)c(C(F)(F)F)s1	12369046	TUEBKGHFNAJZMT-FXBPSFAMSA-N	444.503	6.827	50	30	IKGC	
N#C/C(=C\c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccc([N+](=O)[O-])cc1	2145938	MCQCLOJFJSOFFB-ZXVVBBHZSA-N	445.522	6.866	50	30	IKGC	
N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccc(F)cc1	8637176	HBMNSASRXTTWEM-OQLLNIDSSA-N	438.324	5.114	50	30	IKGC	
Cc1cc(N(CCOC(=O)Nc2ccccc2)C2CCCCC2)ccc1C=C(C#N)C#N	38642860	WEIWQJRQSLNRJV-UHFFFAOYSA-N	428.536	5.813	50	30	IKGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NN(C)c1cccc(Cl)c1C#N	1048776	AVDJXLHXEYQDMS-UHFFFAOYSA-N	435.698	5.263	50	30	IKGC	
CSc1sc(C(=O)N/N=C/c2cccs2)c2c1C1(CCC2)SCCS1	2153635	BMASCYAVVQODSX-VCHYOVAHSA-N	426.679	5.265	50	30	IKGC	
CCS/C(Nc1cccc(C(F)(F)F)c1)=C(/C#N)S(=O)(=O)c1ccc(Cl)cc1	8637281	DWVMTUAZSGRFME-MSUUIHNZSA-N	446.903	5.690	50	30	IKGC	
CCCCCc1ccc(NC(=O)NNc2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1	3128752	HXWFLQCALQITKS-UHFFFAOYSA-N	433.396	6.606	50	30	IKGC	
Nc1c(C(=O)N/N=C/c2ccccc2)sc2nnc(-c3ccccc3)c(-c3ccccc3)c12	8636615	RANPBLNXWNPALO-LQKURTRISA-N	449.539	5.371	50	30	IKGC	
CSc1cccc(NC(=S)NNC(=O)CSCc2c(C)c(C)c(C)c(C)c2C)c1	8618023	LJYAXEBRLCYPKV-UHFFFAOYSA-N	447.695	5.202	50	30	IKGC	
CC1(C)[C@H](O[Si](C)(C)C(C)(C)C)C/C(=C\c2ccc(Cl)cc2)[C@]1(O)Cn1cncn1	1771591563	CVIGOTGLUIWZLG-ZGEARTEYSA-N	448.083	5.567	50	30	IKGC	
CC1(C)[C@@H](O[Si](C)(C)C(C)(C)C)C/C(=C\c2ccc(Cl)cc2)[C@]1(O)Cn1cncn1	1771591560	CVIGOTGLUIWZLG-BZSCIHHFSA-N	448.083	5.567	50	30	IKGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NNc1cc(Cl)ccc1Cl	2151376	UFMMZUZGSFGPSP-UHFFFAOYSA-N	431.106	6.021	50	30	IKGC	
CC(C)(C)CC(C)(C)SSc1nnc(SSC(C)(C)CC(C)(C)C)s1	31319467	LRYZVOQZDMSPCB-UHFFFAOYSA-N	438.819	8.448	50	30	IKGC	
Cc1oc(-c2ccc(Cl)cc2)cc1C(=O)/C(C#N)=C/Nc1cccc(OC(F)(F)F)c1	13659207	DAYHZHANDIWRHS-NTCAYCPXSA-N	446.812	6.509	50	30	IKGC	
CCCCC[C@H](CC(=O)CCc1ccc(O[Si](C)(C)C)c(OC)c1)O[Si](C)(C)C	195782333	QSCYHICASIDISY-OAQYLSRUSA-N	438.757	6.601	50	30	IKGC	
Fc1cc(CBr)c(CBr)c(Br)c1Br	238585897	PRUKFNHMDPXDFD-UHFFFAOYSA-N	439.742	5.141	50	30	IKGC	
CN(C)C(C=CNc1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1)=C(C#N)C#N	2265278874	LCWGIPHKPMFQFE-UHFFFAOYSA-N	433.821	5.335	50	30	IKGC	
CCCCN(CCCC)CCO[Si](CC)(CC)OCCN(CCCC)CCCC	195752628	RBPHTHCNWDBJQN-UHFFFAOYSA-N	430.794	6.306	50	30	IKGC	
O=P(O[C@@H](Cl)CCCl)(O[C@H](Cl)CCCl)O[C@H](Cl)CCCl	111361691	DHNUXDYAOVSGII-XHNCKOQMSA-N	430.907	5.726	50	30	IKGC	
N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)Nc1ccc(Cl)cc1	3118297	LIKYDNOFIXRTJL-MDZDMXLPSA-N	433.739	5.836	50	30	IKGC	
CC(C)[Si](O[C@@H]1CC[C@@H](c2cccc(F)c2F)[C@H](O)c2cccnc21)(C(C)C)C(C)C	201099819	HFAMMJDRXIUNAY-SWHJIRTISA-N	447.642	7.204	50	30	IKGC	
CN(/N=C/c1ncc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(OC(F)(F)F)cc1	3046281	GHIQVHOMNDNVRG-ZNLRHDTNSA-N	440.731	5.150	50	30	IKGC	
CCCCCCOc1ccc(/C=N/c2ccc(/C=C/C(=O)OC[C@@H](C)Cl)cc2)cc1	39194538	OVJNWPUTVGMETP-WPVDPKPASA-N	427.972	6.580	50	30	IKGC	
O=C(Cc1ccccc1)NN=Cc1cc([N+](=O)[O-])ccc1SCc1ccc(Cl)cc1	252621435	MYOBOSQRQRNXFL-UHFFFAOYSA-N	439.924	5.233	50	30	IKGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1c(Cl)cncc1Cl	1042684	DMBGSEWONIVICS-UHFFFAOYSA-N	447.109	5.807	50	30	IKGC	
Cc1cc(-c2ccccc2)nc2oc(C(=O)N/N=C/c3ccc(Cl)cc3Cl)c(N)c12	8636726	ABGOPCWGDZIHIM-KBKYJPHKSA-N	439.302	5.456	50	30	IKGC	
O=C(CN1c2ccccc2Sc2ccccc21)N/N=C/c1ccc(Cl)cc1Cl	8636633	QCSMDDBGOCBVTG-WYMPLXKRSA-N	428.344	5.746	50	30	IKGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1ncccc1-n1cccc1	1043633	TYTDRNSWNLIUFQ-UHFFFAOYSA-N	443.294	5.291	50	30	IKGC	
CN(NC(=O)C(=Cc1cccs1)c1ccccc1)c1ncc(C(F)(F)F)cc1Cl	2265279414	WLTHTNFYOVHENE-UHFFFAOYSA-N	437.874	5.524	50	30	IKGC	
CCOC(=O)/C(C#N)=C1\C=C(/C=C2\Sc3c(ccc4c3CCCC4)N2CC)CC(C)(C)C1	102733233	BFJPINZKIIZUBX-YBIXHBMRSA-N	448.632	6.468	50	30	IKGC	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1nc(-c2c(Cl)cccc2Cl)no1	12369567	JHOAMHJQSVTQFF-QPSGOUHRSA-N	430.078	5.114	50	30	IKGC	
CN(C)c1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(-n3cccc3)c2C#N)c(Cl)c1	8616855	VYEIOOGMFMJREF-XMHGGMMESA-N	438.922	5.318	50	30	IKGC	
CC(C)(C)c1csc(-c2ccc(/C=C(\C#N)S(=O)(=O)c3ccc(Cl)cc3)cc2)n1	2152912	TWFRUWFREQHTMA-XDHOZWIPSA-N	442.993	6.099	50	30	IKGC	
Cl[C@@H](CCCCC[C@H](Cl)CC(Cl)(Cl)Cl)CC(Cl)(Cl)Cl	2539139	GYNMKPTWBKSWPK-IUCAKERBSA-N	431.873	7.672	50	30	IKGC	
N#C/C(=C\c1c(Cl)cccc1Cl)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N	8616857	SOKRXKGIYCCWKK-DTQAZKPQSA-N	430.298	5.906	50	30	IKGC	
O=C(COc1ccccc1CSc1ccc(Cl)cc1)N/N=C\c1ccc(Cl)cc1	33384594	CAMWZQWVFSPKLL-MXAYSNPKSA-N	445.371	5.815	50	30	IKGC	
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C/C(=N\NC(N)=O)C=C[C@]4(C)[C@H]3CC[C@@]21C	96341937	LEZQYHJHAPSJQK-NDEQXMRXSA-N	441.704	6.908	50	30	IKGC	
CC(C)(C)OOC(=O)NC1CCC(CC2CCC(NC(=O)OOC(C)(C)C)CC2)CC1	142082339	RMJANOJJCNOSAO-UHFFFAOYSA-N	442.597	5.407	50	30	IKGC	
O=C(NN=c1oc2ccc3ccccc3c2cc1C1=Nc2ccccc2CN1)c1ccccc1	1082840181	FCYOAVUAXKNXOG-UHFFFAOYSA-N	444.494	5.013	50	30	IKGC	
C[C@H]1CC[C@@H]2N(C1)C[C@H]1[C@@H]3C[C@H]4[C@@H](CC(=O)[C@H]5C[C@@H](Cl)CC[C@@]54C)[C@@H]3CC[C@H]1[C@]2(C)O	100042390	VXTAIQOZSINDOZ-LRCDAWNTSA-N	448.091	5.133	50	30	IKGC	
Cc1cccc2c(OCc3ccccc3)cc3c(c12)[C@@H](CCl)CN3C(=O)OC(C)(C)C	215853652	RVOVHCHSWKXMQF-IBGZPJMESA-N	437.967	6.805	50	30	IKGC	
C[Si](OC/C=C/c1ccccc1)(OC/C=C/c1ccccc1)OC/C=C/c1ccccc1	195816822	UDVUCLJLVPBUMZ-YUXOBOFSSA-N	442.631	6.745	50	30	IKGC	
CC(C)CCC[C@H](C)[C@@H]1CC[C@H]2[C@@H]3CCC4=C/C(=N/NC(N)=O)CC[C@]4(C)[C@H]3CC[C@]12C	2265351961	VOFZBWVFCCOKSK-QOGISFFOSA-N	441.704	7.052	50	30	IKGC	
CC(C)(C)OC(=O)NCCCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1	214481907	ZFDKJPMXBMXMDC-UHFFFAOYSA-O	448.567	5.676	50	30	IKGC