smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(CNc1cccc([N+](=O)[O-])c1)NN=Cc1ccc(OCc2ccc(F)cc2)cc1	252589896	AOIYMHODZZYKNG-UHFFFAOYSA-N	422.416	3.875	50	30	HHGC	
CC(C)C[C@@H](NC(=O)Cc1ccsc1)C(=O)N/N=C/c1c(F)cccc1Cl	2149112	VEUQTUILKPGLQQ-MMXTWKRJSA-N	409.914	3.764	50	30	HHGC	
O=S(=O)(O)SCCNCCCCCOc1cc(Cl)c2ccccc2n1	31600721	HGBYUSPXUFKKJJ-UHFFFAOYSA-N	404.941	3.563	50	30	HHGC	
COc1cc(C(=O)NNC(=O)c2sc3ccccc3c2Cl)cc(OC)c1OC	1026602	CNQVXZLKPRNWPC-UHFFFAOYSA-N	420.874	3.655	50	30	HHGC	
Cc1nc(C(=O)NNC(=O)c2c(-c3c(Cl)cccc3Cl)noc2C)cs1	1047575	XRBSNFUMHQZHQT-UHFFFAOYSA-N	411.270	3.797	50	30	HHGC	
CC(C)(C)S(=O)(=O)/C(C#N)=C/N1CCN(C(c2ccccc2)c2ccccc2)CC1	20443419	JGZLCTJRIGGJHB-ZBJSNUHESA-N	423.582	3.972	50	30	HHGC	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N/N=C/C=C/c2ccccc2)cc1	3161688	DTQMSKPJFZXJES-IIXAAWDWSA-N	413.543	3.926	50	30	HHGC	
CC(C)(C)c1cc(C(=O)NNC(=O)c2cccs2)n(Cc2ccc(F)cc2)n1	1035921	KEGDNUITNVPRTM-UHFFFAOYSA-N	400.479	3.504	50	30	HHGC	
CCOc1ccc(NC(C)=O)cc1CN(CCBr)CCBr	95862130	NORHZSMKLTXYEU-UHFFFAOYSA-N	422.161	3.636	50	30	HHGC	
O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)N/N=C/c1ccccn1	63598866	AOADSYBWDLGTST-CVKSISIWSA-N	416.550	3.739	50	30	HHGC	
O=C(NNC(=O)c1sc2ccccc2c1Cl)NC(=O)c1ccccc1Cl	4336103	JYSNCXHGJIGPKC-UHFFFAOYSA-N	408.266	3.993	50	30	HHGC	
O=C(NNc1c([N+](=O)[O-])cc(C(F)(F)F)cc1[N+](=O)[O-])Nc1ccc(F)cc1	2048485875	QDAXHOJJSUTHCF-UHFFFAOYSA-N	403.248	3.810	50	30	HHGC	
O=C(N/N=C/c1cn(-c2ccccc2)nc1-c1ccc([N+](=O)[O-])cc1)c1ccncc1	1035394	KVTHRYYEAVTAKK-ZVHZXABRSA-N	412.409	3.606	50	30	HHGC	
Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)c1cc(C)n(C(C)(C)C)n1	1028326	YTGWVRNERASZMK-UHFFFAOYSA-N	415.881	3.638	50	30	HHGC	
COC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C(=O)N/N=C/c1ccccn1	1042782	AZKHBTRUJMYTIR-LSFURLLWSA-N	419.224	3.594	50	30	HHGC	
CSc1sc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)c2c1[C@H](O)CCC2	1037820	KHFCENOAYWAJFD-GFCCVEGCSA-N	411.936	3.960	50	30	HHGC	
CCOC(=O)c1cnc(NNC(=O)c2cc(Cl)cc(Cl)c2)nc1C(F)(F)F	1027374	UNRCZTYUTALTDB-UHFFFAOYSA-N	423.178	3.736	50	30	HHGC	
CO/N=C1\CCCc2c(C(=O)NNC(=O)c3ccc(Cl)cc3)sc(SC)c21	1038370	MKODYONLMDSDMQ-LPYMAVHISA-N	423.947	3.885	50	30	HHGC	
CCCOC(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N	3128846	LNXNVCKCQIFUPW-UHFFFAOYSA-N	404.338	3.899	50	30	HHGC	
O=C(N/N=C/c1c(Cl)cccc1Cl)c1nc(-c2ccc([N+](=O)[O-])cc2)no1	1047250	RNHPTCJEOLMDFZ-UFWORHAWSA-N	406.185	3.716	50	30	HHGC	
CCC(=O)NNC(=O)c1sc(COc2ccc(C3SCCS3)cc2)nc1C	12369664	ILDHFNYBTDDXCC-UHFFFAOYSA-N	423.585	3.680	50	30	HHGC	
O=C(CBr)c1ccc(Br)cc1I	237970190	SRPONCQRGKBLPF-UHFFFAOYSA-N	403.839	3.631	50	30	HHGC	in-vitro
COc1ccc(OCCC(=O)NNC(=S)Nc2cc(Cl)ccc2Cl)cc1	3161614	GEDHVSJRHMKPGB-UHFFFAOYSA-N	414.314	3.789	50	30	HHGC	
COc1ccc(C[C@@H]2c3cc(OC)c(OC)cc3CCN2C=C(C#N)C#N)cc1OC	1036229	UXFIUMNDZFHELE-HXUWFJFHSA-N	419.481	3.794	50	30	HHGC	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@@](O)(C#N)[C@@H]1[C@H]2CC[C@]2(C)[C@H](OC(C)=O)CC[C@H]12	2265351576	NECBGYPVXYZJDU-GICJKLKASA-N	417.546	3.757	50	30	HHGC	
CNC(=O)NNC(=O)c1csc(Cc2c(Cl)sc3ccc(Cl)cc23)n1	1040542	YOWMCNNTJGWVIC-UHFFFAOYSA-N	415.327	3.829	50	30	HHGC	
O=C(NNC(=O)c1cccnc1Oc1ccccc1)c1cccc(C(F)(F)F)c1	3989921	JMOHWBTUNWBBBF-UHFFFAOYSA-N	401.344	3.968	50	30	HHGC	
O=C(N/N=C/c1ccccc1)c1cnn(-c2ccc([N+](=O)[O-])cc2)c1C(F)(F)F	1027825	PGVXIQYKRBISDJ-LSHDLFTRSA-N	403.320	3.563	50	30	HHGC	
CCCc1ccc(S(=O)(=O)NNC(=O)c2ccc(-n3c(C)ccc3C)cc2)cc1	1043411	ZWFXLEOKXJRVOK-UHFFFAOYSA-N	411.527	3.670	50	30	HHGC	
CCOC(=O)c1cnc(-c2cccs2)nc1NNC(=O)c1ccc(Cl)cc1	1035837	DJDLIKORFZLXJH-UHFFFAOYSA-N	402.863	3.792	50	30	HHGC	
CC(C)C(=O)NNC(=O)c1sccc1OCc1ncc(C(F)(F)F)cc1Cl	3129682	DKPBZKKMQWZCTK-UHFFFAOYSA-N	421.828	3.811	50	30	HHGC	
O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)N/N=C/c1cccnc1	63598865	BSSKNHJXYNJLHX-CVKSISIWSA-N	416.550	3.739	50	30	HHGC	
CCOC(=O)c1cnc(NNC(=O)c2ccc(Cl)cc2Cl)nc1C(F)(F)F	1027355	GLNPBEUISZGJHX-UHFFFAOYSA-N	423.178	3.736	50	30	HHGC	
Cc1c(C)c(C)c(C(=O)c2ccccc2C(=O)NNC(=O)c2cccnc2)c(C)c1C	1048088	MCHZYXZHQGIACI-UHFFFAOYSA-N	415.493	3.930	50	30	HHGC	
CN(C)NC(=O)NC(=O)c1ccc(Oc2cc(Cl)cc(Cl)c2)c([N+](=O)[O-])c1	1047337	RKFTYYJINKGCRC-UHFFFAOYSA-N	413.217	3.610	50	30	HHGC	
O=C(COc1ccc(SC(F)(F)F)cc1)NNC(=O)c1ccc(Cl)cc1	1025066	HLLYAZMVIKPKOD-UHFFFAOYSA-N	404.797	3.792	50	30	HHGC	
COc1ccc(C[C@H]2c3cc(OC)c(OC)cc3CCN2C=C(C#N)C#N)cc1OC	1036228	UXFIUMNDZFHELE-FQEVSTJZSA-N	419.481	3.794	50	30	HHGC	
CCOC(=O)CS/C(Nc1ccccc1C(F)(F)F)=C(/C#N)C(=O)OCC	4363959	JKXBZCRFARDOEK-PTNGSMBKSA-N	402.394	3.712	50	30	HHGC	
C=CCOC(OCC=C)[C@@H](OCC=C)OCCC[Si](OCC)(OCC)OCC	195812120	OJYVSVFMSBTURN-FQEVSTJZSA-N	418.603	3.702	50	30	HHGC	
CCOC(=O)c1cnc(NNC(=O)c2ccc(C(C)(C)C)cc2)nc1C(F)(F)F	1027364	YENOZZQCEBUUSK-UHFFFAOYSA-N	410.396	3.727	50	30	HHGC	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@@](O)(C#N)[C@H]1[C@H]2CC[C@]2(C)[C@H](OC(C)=O)CC[C@H]12	2265351580	NECBGYPVXYZJDU-OZDIHYAHSA-N	417.546	3.757	50	30	HHGC	
Cc1nc(-c2nc(CC(=O)NNC(=O)Nc3c(C)cccc3C)cs2)cs1	3119949	LJTFPBJLSZIMDA-UHFFFAOYSA-N	401.517	3.587	50	30	HHGC	
CC1=C(C#N)[C@H](c2ccc(CN3C(=O)c4ccccc4C3=O)o2)C2=C(CCCC2=O)N1	1030548	DQHQHWCFFMKOST-OAQYLSRUSA-N	413.433	3.567	50	30	HHGC	
Cc1cc(N=C=O)c(NC(=O)Nc2cc(N=C=O)c(C)cc2N=C=O)cc1N=C=O	604970871	VPZJEXPEYGBBFD-UHFFFAOYSA-N	404.342	3.817	50	30	HHGC	
COc1cc(/C=N/NC(=O)c2cc(-c3ccccc3)sc2N)cc(OC)c1OC	1036146	ZBPVIFHCMHQGBO-FSJBWODESA-N	411.483	3.787	50	30	HHGC	
N#C/C(=C\NC1CCN(Cc2ccccc2)CC1)S(=O)(=O)c1ccc(Cl)cc1	1039822	QRVNMXCGCKLMEN-RCCKNPSSSA-N	415.946	3.733	50	30	HHGC	
Cc1c(C)c(C)c(CSCC(=O)NNS(=O)(=O)c2ccc(F)cc2)c(C)c1C	4323824	VZWJTFPLBSBSKD-UHFFFAOYSA-N	424.563	3.611	50	30	HHGC	
Cc1c(C)c(C)c(CSCC(=O)NNC(=S)N[C@H]2C[C@H]3C=C[C@H]2C3)c(C)c1C	100242640	FELPCEIMFRIULQ-BJLQDIEVSA-N	417.644	3.922	50	30	HHGC	
CSc1sc(C(=O)NNS(=O)(=O)c2ccc(Cl)cc2)c2c1C=CCC2	1037826	ZHKVWECQIYNHRW-UHFFFAOYSA-N	414.961	3.706	50	30	HHGC	
O=C(COc1ccc(SC(F)(F)F)cc1)NNC(=S)Nc1ccc(F)cc1	1046850	UUJDNTKXIYWVSB-UHFFFAOYSA-N	419.425	3.834	50	30	HHGC	
Cc1noc(C)c1C(=O)NNC(=O)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	1043842	CZFGMOYUFKLXIT-UHFFFAOYSA-N	410.274	3.796	50	30	HHGC	
Cc1ccc(C(=O)NN(C)c2cnn(-c3ccc(F)c(Cl)c3)c(=O)c2Cl)cc1	1046931	YAODJZGFIZRUHD-UHFFFAOYSA-N	421.259	3.768	50	30	HHGC	
CC1=C(C#N)[C@@H](c2ccc(CN3C(=O)c4ccccc4C3=O)o2)C2=C(CCCC2=O)N1	1030544	DQHQHWCFFMKOST-NRFANRHFSA-N	413.433	3.567	50	30	HHGC	
COc1c(C(=O)NN)nn(-c2cccc(Cl)c2)c1N=Nc1ccc(N(C)C)cc1	256008614	WFCKSTRFBKQMSO-UHFFFAOYSA-N	413.869	3.619	50	30	HHGC	
CN(C)c1ccc(/C=N/NC(=O)N/N=C/c2ccc(N(C)C)cc2Cl)c(Cl)c1	3179523	UPOAUPFMQUYBJC-LCHFAGMQSA-N	421.332	3.793	50	30	HHGC	
CC(C)C[C@H](NC(=O)Cc1ccsc1)C(=O)N/N=C/c1c(F)cccc1Cl	2149107	VEUQTUILKPGLQQ-KQFRHJRUSA-N	409.914	3.764	50	30	HHGC	
CC(=O)N(/N=C/c1ccc(F)cc1)C1=NN(C(C)=O)[C@@H](c2ccc(F)cc2)S1	2144355	FKMCRDGAQVJZQZ-NMONLQQWSA-N	402.426	3.712	50	30	HHGC	
CCOC(=O)C(C[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=NOC	254452480	QTZYCIYEPJENBZ-UHFFFAOYSA-N	406.442	3.546	50	30	HHGC	
Cc1c(C)c(C)c(CSCC(=O)NNC(=S)N[C@@H]2C[C@H]3C=C[C@H]2C3)c(C)c1C	100242637	FELPCEIMFRIULQ-CMKODMSKSA-N	417.644	3.922	50	30	HHGC	
COC1=C(O[Si](C)(C)C)[C@@H]([C@H](CO[Si](C)(C)C)O[Si](C)(C)C)OC1=O	195810621	NIBYQFDUQZPIOY-QWHCGFSZSA-N	406.700	3.693	50	30	HHGC	
O=C(Cc1ccccc1Cl)NNC(=S)Nc1ccc(OC(F)(F)F)cc1	4362262	CHGFVZHSKPPEBG-UHFFFAOYSA-N	403.813	3.799	50	30	HHGC	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@@]4(C)[C@@H](CC[C@H]4OC(C)=O)[C@@H]3[C@@](O)(C#N)C[C@H]2C1	2265351577	NECBGYPVXYZJDU-HRTQCADISA-N	417.546	3.757	50	30	HHGC	
CC(=O)N(/N=C/c1ccc(F)cc1)C1=NN(C(C)=O)[C@H](c2ccc(F)cc2)S1	2144359	FKMCRDGAQVJZQZ-QPHXDFOYSA-N	402.426	3.712	50	30	HHGC	
O=C(CCn1nnc(-c2cccc(Cl)c2Cl)n1)N/N=C/c1ccc(Cl)cc1	1045006	BWWRYHWFAMRBPH-UFFVCSGVSA-N	423.691	3.841	50	30	HHGC	
CO[Si](CC[Si](OC)(OC)c1cc2ccccc2c2ccccc12)(OC)OC	202873430	FQFOZTKGYACWRJ-UHFFFAOYSA-N	416.622	3.813	50	30	HHGC	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(C)=O)CC[C@@H]4[C@@H]3[C@@](O)(C#N)C[C@H]2C1	2265351579	NECBGYPVXYZJDU-OEMZSQQYSA-N	417.546	3.757	50	30	HHGC	
CC(C)(C)c1cc(C(=O)NNC(=O)Nc2ccccc2)n(Cc2ccc(F)cc2)n1	1035928	WCJZKSNLMOWUTK-UHFFFAOYSA-N	409.465	3.835	50	30	HHGC	
O=C(NNC(=O)c1c(F)cccc1F)c1ccc(Oc2ccc(Cl)cc2)nc1	1047888	GBKJXWDXJASVTH-UHFFFAOYSA-N	403.772	3.880	50	30	HHGC	
COc1ccc(/C=N/NC(=O)CSc2ncnc3sc4c(c23)CCCC4)cc1	1034568	JXQCUDYCLRBITJ-AUEPDCJTSA-N	412.540	3.821	50	30	HHGC	
O=C(CCn1nnc(-c2cccc(Cl)c2Cl)n1)N/N=C/c1ccccc1Cl	1045004	LNIPOUMOMMAPST-UFFVCSGVSA-N	423.691	3.841	50	30	HHGC	
CSCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1ccc([N+](=O)[O-])cc1	255979134	INLBPBMQYUPRPY-KRWDZBQOSA-N	404.444	3.548	50	30	HHGC	
O=C(CSC1=NCCCN1)NN(Cc1c(F)cccc1Cl)c1ccccc1	1042626	ZVJIQQZGIZLNGZ-UHFFFAOYSA-N	406.914	3.599	50	30	HHGC	
Cc1cc(C(=O)NNC(=O)C(C)(C)C)nn1-c1c(Cl)cc(Cl)cc1Cl	1047234	RRELYECVXFTCLR-UHFFFAOYSA-N	403.697	3.948	50	30	HHGC	
CSc1nsc(SC)c1C(=O)NC(=O)NNc1ccc(F)c(Cl)c1	4389421	GZWOYSHDAKTALD-UHFFFAOYSA-N	406.917	3.846	50	30	HHGC	in-vitro
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](OC(C)=O)CC[C@H]4[C@@H]3[C@@](O)(C#N)C[C@H]2C1	2265351581	NECBGYPVXYZJDU-REWNBDIESA-N	417.546	3.757	50	30	HHGC	
O=C(COc1ccc(SC(F)(F)F)cc1)NNC(=S)Nc1ccccc1	4300622	FGDYUHKELBKHDM-UHFFFAOYSA-N	401.435	3.695	50	30	HHGC	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@](O)(C#N)[C@H]1[C@H]2CC[C@]2(C)[C@H](OC(C)=O)CC[C@H]12	2265351583	NECBGYPVXYZJDU-YPYCETJPSA-N	417.546	3.757	50	30	HHGC	
Cc1ccccc1C(=O)NNC(=O)c1cc(C(C)(C)C)nn1Cc1ccc(F)cc1	1035922	LVNUTHLNXFDDBP-UHFFFAOYSA-N	408.477	3.751	50	30	HHGC	
O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)N/N=C/c1ccncc1	63598867	ZKSXPNHKNNTLQT-CVKSISIWSA-N	416.550	3.739	50	30	HHGC	
COc1cc(/C=N/NC(=O)c2oc3nc(-c4ccccc4)cc(C)c3c2N)ccc1O	1033688	VWNPJTUUSVRGOW-BRJLIKDPSA-N	416.437	3.864	50	30	HHGC	
C=CCOC(OCC=C)[C@H](OCC=C)OCCC[Si](OCC)(OCC)OCC	195812121	OJYVSVFMSBTURN-HXUWFJFHSA-N	418.603	3.702	50	30	HHGC	
CC(=O)O[C@H]1CC[C@]2(C)[C@H]3CC[C@]4(C)[C@H](OC(C)=O)CC[C@@H]4[C@@H]3[C@@](O)(C#N)C[C@H]2C1	2265351578	NECBGYPVXYZJDU-KJLCWHKVSA-N	417.546	3.757	50	30	HHGC	
Nc1c(C(=O)N/N=C/c2ccc(OCc3ccccc3)cc2)cnn1-c1ccccc1	1033644	JZBBZLDHYGQANB-CVKSISIWSA-N	411.465	3.797	50	30	HHGC	
O=C(CN1c2ccccc2Sc2ccccc21)NNC(=S)NCc1ccccc1	1033667	IXLCNZKPZUWIEO-UHFFFAOYSA-N	420.563	3.985	50	30	HHGC	
CC(=O)O[C@@H]1CC[C@@]2(C)[C@H](C1)C[C@](O)(C#N)[C@@H]1[C@H]2CC[C@]2(C)[C@H](OC(C)=O)CC[C@H]12	2265351582	NECBGYPVXYZJDU-TVXJKVGPSA-N	417.546	3.757	50	30	HHGC	
c1ccc([P+](CCCCN2CCNCC2)(c2ccccc2)c2ccccc2)cc1	2048485876	QRWXOHNATYGLFG-UHFFFAOYSA-N	403.530	3.666	50	30	HHGC	
Cc1nc(-c2c(C(=O)NNC(=O)c3ccc(C(F)(F)F)cc3)noc2C)cs1	1047770	BHAPIGRGYUEQCJ-UHFFFAOYSA-N	410.377	3.509	50	30	HHGC	
CSc1sc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)c2c1[C@@H](O)CCC2	1037821	KHFCENOAYWAJFD-LBPRGKRZSA-N	411.936	3.960	50	30	HHGC	
Cc1nc(-c2cccnc2)sc1C(=O)NNC(=O)c1ccc(C(F)(F)F)cc1	4394452	RBTJGXLHSFHSMR-UHFFFAOYSA-N	406.389	3.607	50	30	HHGC	
Cc1c(C)c(C)c(CSCC(=O)NNC(=S)NCc2ccco2)c(C)c1C	4322590	WGUNQVLECVABMK-UHFFFAOYSA-N	405.589	3.750	50	30	HHGC	
Cc1csc2c(SCC(=O)NNC(=O)c3ccc(C(C)(C)C)cc3)ncnc12	1027147	LIOPOTQJTXDBBM-UHFFFAOYSA-N	414.556	3.851	50	30	HHGC	
Cc1nc(C(F)(F)F)ccc1C(=O)NNC(=S)Nc1ccc(F)c(Cl)c1	1023682	LHUCTPXNQDPWGK-UHFFFAOYSA-N	406.792	3.833	50	30	HHGC	
CCN(CC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N	3137970	JZLKRKMJZPBHEB-UHFFFAOYSA-N	417.381	3.814	50	30	HHGC	
CCN(CCOC(=O)c1ccc(C(=O)OC)cc1)c1ccc(C=C(C#N)C#N)c(C)c1	5139584	YUBMQECDGDMIIE-UHFFFAOYSA-N	417.465	3.895	50	30	HHGC