smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCOC(=O)/C(=N\Nc1ccccc1Cl)C(=O)CSc1nc(C)cc(C)c1C#N	20230095	YTFIGRPGRYNVEF-BWAHOGKJSA-N	430.917	3.916	30	30	IHEC	
C#Cc1cccc(Nc2ncnc3cc(OC)c(NC(=O)N4C[C@@H]5CCN(C)[C@H]5C4)cc23)c1	209545218	FSXCKIBROURMFT-JTSKRJEESA-N	442.523	3.531	30	30	IHEC	
COc1ccc(N=C(C)N(C)CCNS(=O)(=O)c2ccc(Cl)cc2)cc1Cl	299846589	GTHJXDVCRVKKSE-UHFFFAOYSA-N	430.357	3.962	30	30	IHEC	
N/C(CCS(=O)(=O)c1ccc(Cl)cc1)=N/OC(=O)c1ccccc1C(F)(F)F	12368855	QHSODUVKFCSEIW-UHFFFAOYSA-N	434.823	3.652	30	30	IHEC	
Cc1onc(-c2cccc(Cl)c2Cl)c1C(=O)O/N=C(/N)c1ccc([N+](=O)[O-])o1	12368141	QUAAEHBETMVSJY-UHFFFAOYSA-N	425.184	3.935	30	30	IHEC	
CN(C)C=NC(=O)c1ccc(N2CCN(c3ncc(C(F)(F)F)cc3Cl)CC2)cc1	8665037	ZFTKQQUAKRUOJH-UHFFFAOYSA-N	439.869	3.811	30	30	IHEC	
COCCOC(=O)c1ccc(/N=N/c2ccc(N(CCO)CCC#N)cc2)c([N+](=O)[O-])c1	111897263	YWCAZPNMWLSMTF-WCWDXBQESA-N	441.444	3.526	30	30	IHEC	
COc1ccc(S(=O)(=O)ON=C2CCCC[C@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	254484943	URMANQHESLCSOL-INIZCTEOSA-N	449.441	3.931	30	30	IHEC	
C=CCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	103843024	OEYYQKXFSDVKJI-UHFFFAOYSA-N	439.193	3.788	30	30	IHEC	
CCOC(=O)CN(C(=O)COc1nc(C)cc(C)c1C#N)c1cccc(C(F)(F)F)c1	8637027	BCVHUVNMJRSCCK-UHFFFAOYSA-N	435.402	3.564	30	30	IHEC	
Cc1ccc(S(=O)(=O)OC[C@H]2C=C[C@H](COS(=O)(=O)c3ccc(C)cc3)C2)cc1	3120035	NITNQFYRISSTAT-OALUTQOASA-N	436.551	3.607	30	30	IHEC	
C=CCOc1c([C@@H](C(=O)NCc2ccco2)N(CC=C)C(=O)c2ccccc2)c(C)nn1C	725712467	ZXVBDDYQWGMWSB-QFIPXVFZSA-N	448.523	3.572	30	30	IHEC	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1c1ccc(-c2ccsc2C(=O)OC)o1	100381954	HZTOJHPPSRPHQA-IBGZPJMESA-N	427.478	3.936	30	30	IHEC	
CC[C@H](C)/C=C/C1=CC2=C(Cl)C(=O)[C@@]3(C)OC(=O)C(C(=O)[C@H](C)[C@@H](C)O)=C3C2=CO1	12726360	HWSQVPGTQUYLEQ-LYUOGRNPSA-N	432.900	3.660	30	30	IHEC	biogenic,in-vitro
O=[N+]([O-])c1ccc(C2=NN(CCO)/C(=N\c3ccc(OC(F)(F)F)cc3)SC2)cc1	13659151	FMONCIPFYLGQLL-OQKWZONESA-N	440.403	3.926	30	30	IHEC	
C/C(=N\Nc1ccc(S(=O)(=O)NCc2ccco2)cc1[N+](=O)[O-])c1ccc(F)cc1	8616779	VXLZSMPFZXLQRR-LPYMAVHISA-N	432.433	3.642	30	30	IHEC	
CCOC(=O)Cc1nn(Cc2nc(-c3ccc(C#N)cc3)cs2)c(=O)c2ccccc12	1046840	ALZVIALIDJFORS-UHFFFAOYSA-N	430.489	3.546	30	30	IHEC	
N#Cc1ccc(S(=O)(=O)N2CCCN(c3nc4ccc(Cl)cc4s3)CC2)cc1	1048375	SFEQRUIPODFBDL-UHFFFAOYSA-N	432.958	3.722	30	30	IHEC	
CS(=O)(=O)c1ccc2nc(/N=N/c3ccc(N(CCO)CCC#N)cc3)sc2c1	31331619	ZDFGMUPYJLPKGD-GHVJWSGMSA-N	429.527	3.828	30	30	IHEC	
COc1ccc(S(=O)(=O)ON=C2CCCC[C@@H]2c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	254484944	URMANQHESLCSOL-MRXNPFEDSA-N	449.441	3.931	30	30	IHEC	
COC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@@H]1c1ccc(-c2ccsc2C(=O)OC)o1	100381956	HZTOJHPPSRPHQA-LJQANCHMSA-N	427.478	3.936	30	30	IHEC	
N#Cc1ccc(C(=O)CSc2n[nH]c(=O)n2-c2ccc(OCc3ccccc3)cc2)cc1	1324228	BLEKPGLUMDFAPX-UHFFFAOYSA-N	442.500	3.986	30	30	IHEC	
CCOC(=O)c1cc(C#N)c(N2CCN(C(=O)Nc3ccccc3)CC2)nc1C(F)(F)F	20230303	FITGQXXEPJPWLF-UHFFFAOYSA-N	447.417	3.503	30	30	IHEC	
C/C(=N\N=C(/N=C/N(C)C)SCc1cc(F)cc2c1OCOC2)c1ccc(C)nc1	95747893	IMCDHWVQKYTEHP-FITVTAKCSA-N	429.521	3.999	30	30	IHEC	
CC(C)(O/N=C(\C(=O)O)c1csc(N)n1)C(=O)OC(c1ccccc1)c1ccccc1	34083196	BCIYLYBVFPCPST-UQQQWYQISA-N	439.493	3.642	30	30	IHEC	
N/C(=N/OC(=O)Nc1ccc(Cl)cc1)c1cccc(CS(=O)(=O)c2ccccn2)c1	6143248	XWDQIQBJPXIVOD-UHFFFAOYSA-N	444.900	3.578	30	30	IHEC	
CCOC(=O)c1ccc(N2CCOCC2)c(/N=C/c2cc(Br)ccc2O)c1	1037231	SOZGVJSOSDKJIY-LPYMAVHISA-N	433.302	3.919	30	30	IHEC	
N#CC1(C(=O)O)CN(CCc2ccc(Cl)cc2)CN(CCc2ccc(Cl)cc2)C1	19324771	GZLPSGOORXZCML-UHFFFAOYSA-N	432.351	3.948	30	30	IHEC	
CON=C(C)c1ccccc1OCc1c(Br)c(=O)n(-c2ccccc2)n1C	1082839311	QVLCNXIVRCYNHE-UHFFFAOYSA-N	430.302	3.888	30	30	IHEC	
CN1[C@H]2CC[C@@H]1[C@@H](CN(CCS)CCNCCS)[C@@H](c1ccc(Cl)cc1)C2	29415534	HZLFSOZSLFKJKA-JSXRDJHFSA-N	428.111	3.658	30	30	IHEC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)O/N=C(/N)c1ccc([N+](=O)[O-])o1	12368121	NKOQYBLWXRRXPB-UHFFFAOYSA-N	425.184	3.935	30	30	IHEC	
CC(C)(C)C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	44712555	VHNVULANWDGFPT-MOAAPXTLSA-N	444.568	3.587	30	30	IHEC	
N#Cc1cnn2c1ncc1c(C=CNc3ccc(I)cc3)nccc12	2265279113	DNNHQNHVMGNVSF-UHFFFAOYSA-N	438.232	3.837	30	30	IHEC	
COC(=O)c1cnn(-c2ccc(F)cc2F)c1/C=N/NC(=S)Nc1ccc(Cl)cc1	1031816	RSLZFXYZLHFVJD-AUEPDCJTSA-N	449.870	3.911	30	30	IHEC	
CCOc1ccc(/C=N/NC(=S)Nc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	1040426	MTRSGYUZROLNKF-CJLVFECKSA-N	446.598	3.580	30	30	IHEC	
O=C1C=C(CCCCCC2=CC(=O)C(Br)=CC2=O)C(=O)C=C1Br	95722650	MOHIVAXCUGQXQZ-UHFFFAOYSA-N	442.103	3.651	30	30	IHEC	
CS(=O)(=O)OC1CCN(CCCN2c3ccccc3Sc3ccc(C#N)cc32)CC1	141998815	PDQWUEWUXRSQML-UHFFFAOYSA-N	443.594	3.992	30	30	IHEC	
N#Cc1cccc(S(=O)(=O)N2CCN(c3cc(C(F)(F)F)nc4ccccc34)CC2)c1	19834608	PEAVUSBMPJEWJY-UHFFFAOYSA-N	446.454	3.636	30	30	IHEC	
CN(C)/C=N/S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1	13464012	AOWOVVLXNAAFIU-SRZZPIQSSA-N	428.461	3.898	30	30	IHEC	
COCCN(CCOC)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2C#N)c(NC(C)=O)c1	111405960	DMMDCPMHDXAIRV-OCOZRVBESA-N	440.460	3.939	30	30	IHEC	
Cc1ccc(S(=O)(=O)O/N=C(\N)CC(=O)Nc2cc(C(F)(F)F)ccc2Cl)cc1	8626650	ICPQZNAPFRTSNM-UHFFFAOYSA-N	449.838	3.674	30	30	IHEC	
N#CCCN(Cc1ccccc1)C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1	8618033	APJDCEVOKFLCOK-UHFFFAOYSA-N	442.610	3.974	30	30	IHEC	
C=C(C)C(=O)OCCOc1ccc(/C=N/N=c2/sc3ccccc3n2C)cc1OC	17060122	RNPYQIUMSQHJTO-WSBZWDBJSA-N	425.510	3.681	30	30	IHEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2C=C[C@@H](COS(=O)(=O)c3ccc(C)cc3)C2)cc1	3120036	NITNQFYRISSTAT-RTBURBONSA-N	436.551	3.607	30	30	IHEC	
Oc1c(Br)cc(Br)cc1/C=N/NC(=S)N[C@H]1C[C@H]2C=C[C@H]1C2	100241709	TZDQUZYIATYIIL-NMTRJOFYSA-N	445.180	3.680	30	30	IHEC	
CNCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccc(OCCCC#N)c2)c1	2382215904	OBHCCHBVNPUULB-UHFFFAOYSA-N	427.501	3.933	30	30	IHEC	
CCC(=O)O[C@]1(C(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	31361159	ZAQGQQMIBBCIRM-RDEWRQEPSA-N	432.532	3.884	30	30	IHEC	
CC(C)(C)NS(=O)(=O)c1ccc(OCc2ccccc2)cc1B1OC(C)(C)C(C)(C)O1	498050242	JUUDRBGFABBFBQ-UHFFFAOYSA-N	445.390	3.642	30	30	IHEC	
C#CC1(NS(=O)(=O)c2ccc(Sc3ccccc3N)c([N+](=O)[O-])c2)CCCCC1	8618007	KKSJYKHTECENHP-UHFFFAOYSA-N	431.539	3.943	30	30	IHEC	
CCC(=O)O[C@]1(C(C)=O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@@]21C	267331209	ZAQGQQMIBBCIRM-INTZRHDRSA-N	432.532	3.884	30	30	IHEC	
COc1ccc(N2CCN(CCC(=O)/C=C/c3cc(OC)c(OC)c(OC)c3)CC2)cc1	33956512	PTWBLJUVXNGMOG-VMPITWQZSA-N	440.540	3.516	30	30	IHEC	
COc1cc(C/N=C(/S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O	3816583	QGFPXWPVMTWSAE-UHFFFAOYSA-N	435.615	3.940	30	30	IHEC	in-vitro
CC(C)(Sc1ccncc1-c1ccc(C#N)c2ccccc12)C(=O)NS(C)(=O)=O	1776034312	AKWIEOWWXDBOLH-UHFFFAOYSA-N	425.535	3.720	30	30	IHEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21O[C@@]2(CCCCO2)OCC1=O	138603875	FXAKKJCPDYNSJQ-VPKIMNSQSA-N	444.568	3.698	30	30	IHEC	
Cn1ncc(C(=O)O/N=C(/N)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1-n1cccc1	12340347	RTAOECXPOAAASN-UHFFFAOYSA-N	445.323	3.726	30	30	IHEC	
Cc1ccc(S(=O)(=O)/N=C(\O)Nc2ccc(NC(=O)c3ccccc3O)cc2)cc1	1033840	DYKJRNUQGHFVSE-UHFFFAOYSA-N	425.466	3.668	30	30	IHEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2C=C[C@H](COS(=O)(=O)c3ccc(C)cc3)C2)cc1	95742783	NITNQFYRISSTAT-KDURUIRLSA-N	436.551	3.607	30	30	IHEC	
C=CCOc1c([C@H](C(=O)NCc2ccco2)N(CC=C)C(=O)c2ccccc2)c(C)nn1C	725712466	ZXVBDDYQWGMWSB-JOCHJYFZSA-N	448.523	3.572	30	30	IHEC	
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21O[C@]2(CCCCO2)OCC1=O	138604126	FXAKKJCPDYNSJQ-FHGQGELESA-N	444.568	3.698	30	30	IHEC	
CON=Cc1ccc(N2CCN(C(=O)c3cccc(C(F)(F)F)c3)CC2)c([N+](=O)[O-])c1	254679348	YQFLJMQTMJQNLA-UHFFFAOYSA-N	436.390	3.556	30	30	IHEC	
O=C(OCCN1CCN(c2cc(C(F)(F)F)nc3c(F)cccc23)CC1)C(F)(F)F	20443931	FQMQGTWTTJLUFZ-UHFFFAOYSA-N	439.331	3.620	30	30	IHEC	
Cc1ccc(/C(N)=N/OC(=O)c2cccc(Cn3cc(C(F)(F)F)ccc3=O)c2)cc1	12369909	PWOGOWBCRZQGLR-UHFFFAOYSA-N	429.398	3.701	30	30	IHEC	
CCC/N=C1\S/C(=C\c2ccc(OC[C@H](O)CO)c(Cl)c2)C(=O)N1c1ccccc1	575440446	MBMLHGOPPIRHCB-NBSSGXSYSA-N	446.956	3.959	30	30	IHEC	
CCOC(=O)CN(C(=O)COc1nc(-c2ccccc2)cc(C)c1C#N)c1ccccc1	8637026	FBEOPAUZHSJHQX-UHFFFAOYSA-N	429.476	3.904	30	30	IHEC	
COc1ccc(/C(=N/OC(C)=O)C2CCN(C(=O)OCc3ccccc3)CC2)c(O)c1	65743262	PMFQQZXEPFQLSD-ZNTNEXAZSA-N	426.469	3.717	30	30	IHEC	in-vitro