smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCC[C@H](CC)Cn1c(O)c(/N=N/c2ccc(OC)cc2[N+](=O)[O-])c(C)c(C#N)c1=O	238790895	KXPPHRLDOIPZDT-JAFLTTMTSA-N	441.488	5.283	10	30	IKCC	
CN(C)c1ccc(N=Nc2ccc3nc4ccc(N(C)C)cc4[n+](-c4ccccc4)c3c2)cc1	31302898	DXURQOFTMOXCJG-UHFFFAOYSA-N	447.566	6.212	10	30	IKCC	
CCN(CC)c1ccc(/N=N/c2ccc(/N=N/c3ccc(S(=O)(=O)O)cc3)cc2)cc1	111491512	QHMDMKVAOFSMJA-OGGGYYITSA-N	437.525	6.610	10	30	IKCC	
C[C@@]1([C@@H]2C[C@@]3(/N=N/C45CCC(CC4)C5)CC[C@H]2C3)C[C@H]2CC[C@]1(/N=N/C13CCC(CC1)C3)C2	263584638	XWDWFODMCOJDCO-SJIHFZCMSA-N	448.699	8.064	10	30	IKCC	
CCSc1nnc(/N=N/c2ccc(N(CC)Cc3ccccc3)cc2NC(C)=O)s1	31351689	XGPMVIYCGUOGIO-WCWDXBQESA-N	440.598	6.050	10	30	IKCC	
CCN(CC)c1ccc(N=Nc2ncc(Br)cc2Br)c(O)c1	255980172	IZWNVESNWHXBBU-UHFFFAOYSA-N	428.128	5.574	10	30	IKCC	
Cc1cc2nc3cc(C)c(/N=N/c4ccc(N)cc4N)cc3[n+](-c3ccccc3)c2cc1N	31362515	PUIIAIZMQYKRKD-UHFFFAOYSA-O	434.527	5.444	10	30	IKCC	
O=C1c2ccccc2C(=O)c2c(NCCc3ccccc3)ccc(NCCc3ccccc3)c21	31317732	AOJCELGWFFJVFH-UHFFFAOYSA-N	446.550	5.771	10	30	IKCC	
CC(C)=CCc1cc(-c2oc3cc(O)c(CC=C(C)C)c(O)c3c(=O)c2O)cc(O)c1O	14641709	NQBROFAEMRVICP-UHFFFAOYSA-N	438.476	5.005	10	30	IKCC	biogenic,in-vitro
CCOc1ccc(/N=N/c2ccc(/N=N/c3cc(S(=O)(=O)O)ccc3Cl)cc2)cc1	31362330	ICSBNORUFNZTGG-VTJHEJDCSA-N	444.900	6.816	10	30	IKCC	
CC1=NN(c2ccccc2)C(=O)/C1=C1/SC(C(=O)c2cccs2)=NN1c1ccccc1	8636959	BESTURYIFDEMMG-FCDQGJHFSA-N	444.541	5.132	10	30	IKCC	
Cc1nn(-c2ccccc2)c2nc3c(c(-c4ccc(N(C)C)cc4)c12)C(=O)c1ccccc1-3	44138298	UJXZIGHCBOGBSB-UHFFFAOYSA-N	430.511	5.673	10	30	IKCC	
C[C@]1([C@H]2C[C@@]3(/N=N/C45CCC(CC4)C5)CC[C@H]2C3)C[C@H]2CC[C@]1(/N=N/C13CCC(CC1)C3)C2	263584635	XWDWFODMCOJDCO-BWQYYFKDSA-N	448.699	8.064	10	30	IKCC	
O=C1c2ccccc2C(=O)c2cc(/C=C/c3ccc4c(c3)C(=O)c3ccccc3C4=O)ccc21	68601297	CGLDLDBFLNXMGE-MDZDMXLPSA-N	440.454	5.408	10	30	IKCC	
O=S(=O)(O)c1cccc(/N=N/c2ccc(/N=N/c3ccc(O)cc3)c3ccccc23)c1	44710253	JARWAIZSBHCDBH-OGGGYYITSA-N	432.461	6.623	10	30	IKCC	
C[C@H](c1ccccc1O)N(Cc1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1	12338986	ZIRBHMQTTIDBKF-OAHLLOKOSA-N	431.388	6.659	10	30	IKCC	
O=C1c2ccccc2C(=O)c2c(Sc3cccc4c3C(=O)c3ccccc3C4=O)cccc21	12367578	PGTILBWXJWTDMY-UHFFFAOYSA-N	446.483	5.389	10	30	IKCC	
O=C(O)c1cc2ccccc2c(/N=N/c2ccc3ccccc3c2CS(=O)(=O)O)c1O	38612103	UFACMPQCFVIAMT-WCWDXBQESA-N	436.445	5.200	10	30	IKCC	
CCCC[C@@H](CC)Cn1c(O)c(/N=N/c2ccc(OC)cc2[N+](=O)[O-])c(C)c(C#N)c1=O	238790894	KXPPHRLDOIPZDT-UEMQUKQSSA-N	441.488	5.283	10	30	IKCC	
CCOC(=O)c1nn(-c2cccc(Cl)c2)c(N=Nc2ccc(N(C)C)cc2)c1OC	256005627	UYGBPMKFNDFYFL-UHFFFAOYSA-N	427.892	5.192	10	30	IKCC	
CCN1/C(=C\C=C2\SC(N(c3ccccc3)c3ccccc3)=NC2=O)Oc2ccccc21	100140902	ITFOFRBMZFRAFD-GJHDBBOXSA-N	439.540	6.098	10	30	IKCC	
COc1cc([N+]#N)c(/N=N/c2ccc([N+](=O)[O-])cc2S(=O)(=O)c2ccccc2)cc1C	38648298	PYSGJNFUAHQVBL-WCWDXBQESA-N	438.445	5.645	10	30	IKCC	
O=[N+]([O-])c1cnc(Sc2nnc(SCc3cccc(C(F)(F)F)c3)s2)s1	12369979	FFQIBLAKXTYYDX-UHFFFAOYSA-N	436.487	5.365	10	30	IKCC	
Cn1c(-c2ccc(Cl)cc2)cnc1SCC(=O)Nc1cc(Cl)cc(Cl)c1	1047555	GRLIURFAEPMWRV-UHFFFAOYSA-N	426.756	5.778	10	30	IKCC	
Cc1nn(-c2ccccc2)c(C)c1/N=N/c1ccccc1Oc1ccc(Cl)cc1Cl	8616619	LHFPYKILQZJXPH-CYYJNZCTSA-N	437.330	8.004	10	30	IKCC	
COc1ccc(C(=O)Nc2ccccc2)cc1/N=N/c1c(O)c(C(N)=O)cc2ccccc12	111399692	LFFICOHZNUVGRZ-ZQHSETAFSA-N	440.459	5.321	10	30	IKCC	
O=C1NC(=S)SC1=Cc1cn(-c2ccccc2)nc1-c1ccc(C2CCCCC2)cc1	2265279218	OCQBLFCFRWIMRF-UHFFFAOYSA-N	445.613	6.076	10	30	IKCC	
CC(C)(c1ccccc1)c1ccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)cc1	31490491	MYOBSOZRFRGEFN-UHFFFAOYSA-N	449.506	5.868	10	30	IKCC	
O=[N+]([O-])c1cccc(/N=N/c2ccc(Nc3ccccc3)c3c(S(=O)(=O)O)cccc23)c1	31361839	NGVJIWMQQIMTJR-OCOZRVBESA-N	448.460	6.154	10	30	IKCC	
CC(C)=CCC/C(C)=C/C[C@]1(O)C(=O)c2cc(O)cc(O)c2C(=O)[C@@]1(Cl)CC=C(C)C	14612351	DRVVWOVFACYRGZ-GFNWSNCPSA-N	446.971	5.625	10	30	IKCC	in-vitro
Cc1nc2cc(-c3sccc3-n3c(C)ccc3C)nn2c(O)c1CC=Cc1ccccc1	2265279353	DZFARNBSBXPBEL-UHFFFAOYSA-N	440.572	6.135	10	30	IKCC	
CCN1/C(=C\C=C\c2n(C)c3cc(Cl)ccc3[n+]2CC)N(C)c2cc(Cl)ccc21	141817338	LASSMKUMDYRYCW-UHFFFAOYSA-N	428.387	5.623	10	30	IKCC	
CC(=O)OCCCCCCNc1ccc(/N=N/c2c(C#N)cc([N+](=O)[O-])cc2C#N)c(C)c1	238790483	PQZFEQIPZXJEJW-BYYHNAKLSA-N	448.483	5.597	10	30	IKCC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)OCc1sccc1-n1c(C)ccc1C	1048977	KLIUZITWTMXPSB-UHFFFAOYSA-N	444.915	6.269	10	30	IKCC	
O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccccc1Sc1ncc([N+](=O)[O-])s1	12369978	NVDDPKBABKGJNB-UHFFFAOYSA-N	440.428	5.865	10	30	IKCC	
C[C@]1([C@@H]2C[C@@]3(/N=N/C45CCC(CC4)C5)CC[C@H]2C3)C[C@H]2CC[C@]1(/N=N/C13CCC(CC1)C3)C2	263584636	XWDWFODMCOJDCO-BYJTUCFJSA-N	448.699	8.064	10	30	IKCC	
Cc1ccc(C)n1-c1ccc(-c2nnc(S)n2-c2ccc(Br)cc2)cc1	1043394	BBPFSFDEEBIQRA-UHFFFAOYSA-N	425.355	5.393	10	30	IKCC	
COc1ccc(/N=N/c2c(O)c(C(=O)Nc3ccccc3)cc3ccccc23)c([N+](=O)[O-])c1	38609767	JNRQCXTYTFQXIQ-CYYJNZCTSA-N	442.431	6.130	10	30	IKCC	
O=C1c2ccccc2-c2nc(C=Cc3ccc(Cl)cc3)cc(-c3ccc4c(c3)OCO4)c21	2265279380	MPLMBLKYLIHOKS-UHFFFAOYSA-N	437.882	6.513	10	30	IKCC	
CC(C)c1ccc(-c2ccccc2OS(=O)(=O)c2cccc3c2C=CC(=[N+]=[N-])C3=O)cc1	38614427	JUWUIAQZIZUONO-UHFFFAOYSA-N	444.512	5.125	10	30	IKCC	
CCOc1ccc(Nc2ccc(NC3CCCCC3)c3c2C(=O)c2ccccc2C3=O)cc1	38634424	PRZSLFLPSHUQRF-UHFFFAOYSA-N	440.543	6.349	10	30	IKCC	
Cc1ccc(NC(=O)c2cc3ccccc3c(/N=N/c3ccc(Cl)cc3C)c2O)c(C)c1	263583783	AKIQNEPAISLMBH-QVIHXGFCSA-N	443.934	7.792	10	30	IKCC	
C[C@@H](c1ccccc1O)N(Cc1ccccc1)C(=S)Nc1ccc(Cl)c(Cl)c1	8616798	ZIRBHMQTTIDBKF-HNNXBMFYSA-N	431.388	6.659	10	30	IKCC	
Cc1c(-c2ccccc2)n(/N=N/n2c(-c3ccccc3)c(C)[n+]3ccccc23)c2cccc[n+]12	3830826	NJAGGYXZTILBMJ-QVIHXGFCSA-N	444.542	5.396	10	30	IKCC	in-man
CCN(CC)c1cc(NC(C)=O)c(/N=N/c2ccc(Cl)cc2C(F)(F)F)cc1OC	31373967	GARFCOCQUIFCOP-CYYJNZCTSA-N	442.869	6.587	10	30	IKCC	
COc1ccc(-c2nc(-c3ccccc3)ncc2N=Nc2ccc(C(F)(F)F)cc2)cc1	254302020	RDFXOUWQKOCTCL-UHFFFAOYSA-N	434.421	7.253	10	30	IKCC	
COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)ccc1/N=N/c1ccc(O)c(C)c1	38191585	MJYASUMWLWDELT-RLPYSRNMSA-N	426.454	5.787	10	30	IKCC	
O=S(=O)(Nc1ccccc1SCc1cccc(Cl)c1F)c1cccc2nonc12	1030165	NXAYOSYSONDDIA-UHFFFAOYSA-N	449.916	5.108	10	30	IKCC	
O=C1c2ccccc2C(=O)c2c(Nc3ccc(S(=O)(=O)c4ccccc4)cc3)cccc21	31317773	KENBLFRKIMERGS-UHFFFAOYSA-N	439.492	5.038	10	30	IKCC	
C[C@@]1([C@H]2C[C@@]3(/N=N/C45CCC(CC4)C5)CC[C@H]2C3)C[C@H]2CC[C@]1(/N=N/C13CCC(CC1)C3)C2	263584637	XWDWFODMCOJDCO-KIFDHANVSA-N	448.699	8.064	10	30	IKCC	
CCN(CC[N+](C)(C)C)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1	111421364	DAKGTANJAHPZSC-GHVJWSGMSA-N	425.340	5.850	10	30	IKCC	
Cc1ccc(C)n1-c1ccsc1-c1cc(N=c2c(C=O)coc3ccc(F)cc23)[nH]n1	254381058	SRUXJMVLERMJMJ-UHFFFAOYSA-N	432.480	5.476	10	30	IKCC	
CCN(Cc1ccccc1)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2Cl)cc1	31361825	WMSKOATWQHRPJI-WCWDXBQESA-N	429.929	6.029	10	30	IKCC	
Cc1cc(C)c2c(=O)c(/C=C3/SC(=S)N(c4cccc(Cl)c4)C3=O)coc2c1	3126709	KCBUXDBGSLQIAS-CAOOACKPSA-N	427.934	5.469	10	30	IKCC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)N(Cc1ccc(N(C)C)cc1)C(C)C	2158972	QZYZQQVQNWZMNO-UHFFFAOYSA-N	446.378	6.074	10	30	IKCC	
CC1=NN(c2ccccc2)C(=O)/C1=C1/SC(C(=O)c2ccccc2)=NN1c1ccccc1	8636958	CXYUPFAYSKIWIB-NJNXFGOHSA-N	438.512	5.071	10	30	IKCC	
CCN(CC[n+]1ccccc1)c1ccc(/N=N/c2c(Cl)cc([N+](=O)[O-])cc2Cl)cc1	31317608	QCMHSMCJYVBCCP-OCOZRVBESA-N	445.330	6.131	10	30	IKCC	
COc1cc(/N=N/c2cccc(S(=O)(=O)O)c2)c(OC)cc1/N=N/c1ccc(O)cc1	44709742	MIXWIPPKIPRDEA-MBALSZOMSA-N	442.453	5.487	10	30	IKCC	
Cc1ccccc1NC(=O)c1cc2ccccc2c(/N=N/c2ccccc2[N+](=O)[O-])c1O	38810889	FEPNIDWCPNLQJM-CYYJNZCTSA-N	426.432	6.430	10	30	IKCC	
O=C(c1ccccc1)c1cc(Cl)ccc1N/C=C/c1nnnn1-c1ccc(Cl)cc1	100227372	FAHMBUZZAVMKAQ-OUKQBFOZSA-N	436.302	5.283	10	30	IKCC	
Cc1ccc2nc(-c3ccc(NS(=O)(=O)c4cccc5nsnc45)cc3)sc2c1	1039290	XOUFKHILCHSTJQ-UHFFFAOYSA-N	438.559	5.077	10	30	IKCC	
O=C1C(=CNc2ccc(Cl)cc2)C(C(F)(F)F)=NN1c1ccc(OC(F)(F)F)cc1	2265278781	FIJNFDHGRWEUGQ-UHFFFAOYSA-N	449.738	5.500	10	30	IKCC	
CCOC(=O)c1c2c3c(c(Nc4ccc(C)cc4)cc(C)c3[nH]c1=O)C(=O)c1ccccc1-2	44710223	YNTVBEBKDUKDRV-UHFFFAOYSA-N	438.483	5.277	10	30	IKCC	
CC1=NN(c2ccc(Cl)c(Cl)c2)C(=O)/C1=C/c1ccc(OCc2ccccc2)cc1	100148282	PNANEEGQWCRWBN-FYJGNVAPSA-N	437.326	6.379	10	30	IKCC	
Cc1ccc(O)c(/N=N/c2ccc(/N=N/c3cccc(S(=O)(=O)O)c3)c3ccccc23)c1	38810778	YZPDBHYMZMUJHD-JQRDNDPDSA-N	446.488	6.931	10	30	IKCC	
CCN(CC)c1ccc(/C(=C\C=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1	77051490	LTCCREOAJNUOQQ-MKCFTUBBSA-N	429.607	8.096	10	30	IKCC	
O=C(Nc1ccc(N=Nc2ccccc2)cc1)c1ccccc1SCCC(F)=C(F)F	254692681	VFSTVTMRGBDZDV-UHFFFAOYSA-N	441.478	7.914	10	30	IKCC	
CCN1/C(=C2\CCC(c3sc4ccccc4[n+]3CC)=C2Cl)Sc2ccccc21	39440266	PHWAWECOVFJXRV-UHFFFAOYSA-N	426.030	6.796	10	30	IKCC	
[N-]=[N+]=NCc1cc(-c2ccc(C(=O)O)cc2)c(CN=[N+]=[N-])cc1-c1ccc(C(=O)O)cc1	2265385420	VYPZGHXEPUXQIY-UHFFFAOYSA-N	428.408	6.038	10	30	IKCC	
CCN1/C(=C/C2=C/C(=C3\C(=O)N(c4ccccc4)N=C3C)CCC2)Sc2ccccc21	39440180	SMZRSLLUDOBAJR-SLPUAWSHSA-N	427.573	6.290	10	30	IKCC	
O=C1C(=Cc2ccccc2SC2CCCCC2)SC(=S)N1Cc1ccccc1	2265279553	PPDRNXFUFYJFLV-UHFFFAOYSA-N	425.644	6.513	10	30	IKCC	
O=[N+]([O-])c1cc(/N=N/c2c(Nc3ccccc3)ccc3ccccc23)c(O)c([N+](=O)[O-])c1	38635279	PSRILCAZECMWDT-OCOZRVBESA-N	429.392	6.521	10	30	IKCC