smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(NNC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F)c1cccs1	1035988	FMZOLTMGGNWCOB-UHFFFAOYSA-N	442.337	3.705	50	30	IHGC	
O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)NNC(=O)c1cccs1	63598837	VUNBPCXPOJMAJC-UHFFFAOYSA-N	437.590	3.716	50	30	IHGC	
O=C(Cn1nnc(-c2ccccc2C(F)(F)F)n1)N/N=C/c1c(Cl)cccc1Cl	1044914	LABGWEZBJCQHIX-LIMNOBDPSA-N	443.216	3.816	50	30	IHGC	
CCOC(OCC)[C@H](CO[Si](C)(C)C(C)(C)C)Cn1cnc2nc(=N)[nH]c(Cl)c21	504791621	PONDSZBGBSOBSJ-ZDUSSCGKSA-N	444.052	3.929	50	30	IHGC	
Cc1onc(-c2ccccc2Cl)c1C(=O)NNC(=O)CSc1ccccc1[N+](=O)[O-]	3119049	DCOXIEYBVFIPNG-UHFFFAOYSA-N	446.872	3.765	50	30	IHGC	
O=C(CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)N/N=C/c1ccccc1	8648569	VYBAAPKVKKOUPX-HZHRSRAPSA-N	445.928	3.664	50	30	IHGC	
CCOC(CC(=O)NNC(=O)c1c(-c2c(Cl)cccc2Cl)noc1C)OCC	3127534	MKDGUJZSBRTXHP-UHFFFAOYSA-N	430.288	3.507	50	30	IHGC	
CCOC(=O)[C@H](Br)[C@H](Br)c1cccc(NC(=O)C(F)(F)F)c1	725712261	OFBYRXOMPKIKPQ-NXEZZACHSA-N	447.045	3.950	50	30	IHGC	
Cc1nc(-c2cccs2)sc1C(=O)NNS(=O)(=O)c1ccc(F)c(Cl)c1	2158422	ZQZBBJBKKHBAPU-UHFFFAOYSA-N	431.923	3.596	50	30	IHGC	
Cc1cc(Cl)ccc1NC(=S)NNC(=O)C(O)(c1ccccc1)c1ccccc1	1033211	OWDRQHVEJIYVOI-UHFFFAOYSA-N	425.941	3.902	50	30	IHGC	
CCOC(=O)[C@H](Br)[C@@H](Br)c1cccc(NC(=O)C(F)(F)F)c1	725712263	OFBYRXOMPKIKPQ-VHSXEESVSA-N	447.045	3.950	50	30	IHGC	
COc1ccc2c3c1O[C@H]1C4(CC[C@@H](C=C2)[C@@]31CCI)OCCO4	205158813	WZDGXQVKGJLUAJ-XWIAVFTESA-N	440.277	3.699	50	30	IHGC	
O=C(CCc1nc(-c2ccc(Cl)cc2)no1)NNC(=O)c1ccccc1-n1cccc1	1036238	JYXXDYZNWUAPAX-UHFFFAOYSA-N	435.871	3.575	50	30	IHGC	
Cc1csc(C(=O)NNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1	1027086	VSUZDDLXTUEKGC-UHFFFAOYSA-N	432.367	3.717	50	30	IHGC	
O=C(COc1ccc(SC(F)(F)F)cc1)NNC(=O)NC(=O)c1ccccc1Cl	3078839	SNTSSUMQBOLBRD-UHFFFAOYSA-N	447.822	3.502	50	30	IHGC	
COOc1c(OC)cc(/C=C/C(=O)CC(=O)/C=C/c2ccc(O)c(OC)c2)cc1OC	2265364137	HMKGTNUJSAEZIE-XVYDYJIPSA-N	428.437	3.613	50	30	IHGC	
CSCC[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N/N=C/c1cccs1	12366958	NEOXELPJNQXWGL-XHADFYDMSA-N	429.489	3.769	50	30	IHGC	
CC(C)(C)[Si](C)(C)OC[C@@H](NC(=O)C(Cl)Cl)[C@H](O)c1ccc([N+](=O)[O-])cc1	206563934	HAFNKEOYFQRWIB-ZIAGYGMSSA-N	437.396	3.939	50	30	IHGC	in-vitro
O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)N/N=C/c1c(Cl)cccc1Cl	1044998	QYURMLNGDNPIFV-LIMNOBDPSA-N	443.216	3.816	50	30	IHGC	
Cc1ccc(S(=O)(=O)NNC(=O)c2c(-n3c(C)ccc3C)sc3c2CCCC3)cc1	1027590	OSGCJNFYWCXKCF-UHFFFAOYSA-N	443.594	3.966	50	30	IHGC	
CSc1sc(C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)c2c1[C@@H](O)CCC2	2157909	LEGQMLXYKNXJSK-LBPRGKRZSA-N	430.473	3.933	50	30	IHGC	
COC(=O)N[C@@H]1C=C(Br)[C@H](O[Si](C)(C)C(C)(C)C)[C@H]2OC(C)(C)O[C@H]21	2265351945	OGUJZXWYTQUYFN-ZOBORPQBSA-N	436.419	3.914	50	30	IHGC	
CSCC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)N/N=C/c1cccs1	12366957	NEOXELPJNQXWGL-URMYYVDKSA-N	429.489	3.769	50	30	IHGC	
C=CCOC(=O)C1=C([C@@H]2CCOC2)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2S1	263583964	GQWACLGUHPFWLF-BKEDOTJMSA-N	439.650	3.905	50	30	IHGC	
CSc1sc(C(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)c2c1[C@H](O)CCC2	1037812	LEGQMLXYKNXJSK-GFCCVEGCSA-N	430.473	3.933	50	30	IHGC	
CCCCCCCCCCCCCCCC(=O)OOC1=C(O)C(=O)O[C@@H]1[C@@H](O)CO	100095400	ULZYCRKDONAINI-FXAWDEMLSA-N	430.538	3.991	50	30	IHGC	
COc1ccc(C(=O)NNC(=O)c2c(OC)cc(C(F)(F)F)cc2C(F)(F)F)cc1	1046217	VUIAXBYVRXCRHT-UHFFFAOYSA-N	436.308	3.816	50	30	IHGC	
C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N/N=C/c4ccc5c(c4)OCO5)c23)C1	1034571	XDVXHEDJUCFZJW-NJMGKZLXSA-N	440.550	3.787	50	30	IHGC	
CCOC(=O)[C@@H](Br)[C@@H](Br)c1cccc(NC(=O)C(F)(F)F)c1	725712262	OFBYRXOMPKIKPQ-UWVGGRQHSA-N	447.045	3.950	50	30	IHGC	
Cc1ccc(C)n1-c1ccc(C(=O)NNS(=O)(=O)c2cccc(C(F)(F)F)c2)cc1	1043408	ULWKKAKIUNODOW-UHFFFAOYSA-N	437.443	3.736	50	30	IHGC	
N#CC(C#N)=C1c2cc([N+](=O)[O-])ccc2-c2c(C(=O)N3CCCCC3)cc([N+](=O)[O-])cc21	3137973	JEJUDSYRLLPURJ-UHFFFAOYSA-N	429.392	3.959	50	30	IHGC	
Cc1ccccc1C(=O)NNC(=S)NC(=O)c1ccc(OCCc2ccccc2)cc1	14041868	QEFCOTATWSZGHF-UHFFFAOYSA-N	433.533	3.566	50	30	IHGC	
O=C(CSC1CN(C(c2ccccc2)c2ccccc2)C1)NNC(=O)c1ccccc1	63598835	FZKCXWVDJKGTLI-UHFFFAOYSA-N	431.561	3.655	50	30	IHGC	
C=CCOC(=O)C1=C([C@@H]2CCOC2)N2C(=O)[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@H]2S1	263583966	GQWACLGUHPFWLF-QCUYGVNKSA-N	439.650	3.905	50	30	IHGC	
COc1ccc(/C=C2\S[C@H]3C(C#N)=C(c4ccc(OC)cc4)C(C#N)=C(N)N3C2=O)cc1	1037340	ZGLPHHZLKZTVOO-NORABOHISA-N	442.500	3.631	50	30	IHGC	
Cc1nc(-c2nc(-c3c(C(=O)NNC(=O)c4ccccc4)noc3C)cs2)cs1	3119955	KBCLQSNSHPFKHP-UHFFFAOYSA-N	425.495	3.613	50	30	IHGC	
Cc1cccc(Cn2nc(C(C)(C)C)cc2C(=O)NNC(=S)NC2CCCCC2)c1	1035927	FKIRYAJFNOELDS-UHFFFAOYSA-N	427.618	3.979	50	30	IHGC	
O=C(NNC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)Nc1cccc(Cl)c1	1047738	TZBTZGHQXNYBND-UHFFFAOYSA-N	441.753	3.755	50	30	IHGC	
COc1ccc(/C=C2\S[C@@H]3C(C#N)=C(c4ccc(OC)cc4)C(C#N)=C(N)N3C2=O)cc1	1037342	ZGLPHHZLKZTVOO-IKQKUKBPSA-N	442.500	3.631	50	30	IHGC	
O=C(CSc1ccccc1[N+](=O)[O-])NNC(=S)Nc1cccc(C(F)(F)F)c1	3179754	PDPHHPRAJVLLDD-UHFFFAOYSA-N	430.433	3.724	50	30	IHGC	
O=C(CSCCCN1CCN(c2cccc(Cl)c2)CC1)N/N=C\c1cccs1	8715176	USSWUYADMUVAMA-JCMHNJIXSA-N	437.034	3.797	50	30	IHGC	
C=CCNC(=S)NNC(=O)c1oc2nc(-c3ccccc3)cc(-c3ccco3)c2c1N	8636937	SLPVOYHMJAUMLD-UHFFFAOYSA-N	433.493	3.632	50	30	IHGC	
CN(NC(=O)NC(=O)c1ccc(F)c(Cl)c1)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	8626679	LDGBPSADWYSQQV-UHFFFAOYSA-N	434.733	3.897	50	30	IHGC	
O=C(CSCC(=O)Nc1ccccc1)NNC(=O)Nc1cc(Cl)cc(Cl)c1	3126417	JLZIIEQAGKVYAN-UHFFFAOYSA-N	427.313	3.518	50	30	IHGC	
CN(C)c1ccc(C(=O)N/N=C/c2cc(Br)cc(Br)c2O)cc1	1045599	MXJCNQHJGIFCAA-DJKKODMXSA-N	441.123	3.747	50	30	IHGC	
C[C@H]1CCc2c(sc3ncnc(SCC(=O)N/N=C/c4ccc5c(c4)OCO5)c23)C1	1034569	XDVXHEDJUCFZJW-DZJNGNOXSA-N	440.550	3.787	50	30	IHGC	
C=CCOC(=O)C1=C([C@@H]2CCOC2)N2C(=O)[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]2S1	263583967	GQWACLGUHPFWLF-YGTYGHESSA-N	439.650	3.905	50	30	IHGC	
O=C(OCc1ccc(Cl)cc1)c1cnc(NNC(=O)C(F)(F)F)nc1C(F)(F)F	2142978	KTAHEXIPJYNUCI-UHFFFAOYSA-N	442.703	3.511	50	30	IHGC	
C=CCOC(=O)C1=C([C@@H]2CCOC2)N2C(=O)[C@H]([C@@H](C)O[Si](C)(C)C(C)(C)C)[C@@H]2S1	263583965	GQWACLGUHPFWLF-CUYVQJCZSA-N	439.650	3.905	50	30	IHGC	
N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)N/N=C/c2cccs2)c1=O	1034585	ORGDXRQEHYQXCK-CVKSISIWSA-N	439.500	3.661	50	30	IHGC	
O=C(NNS(=O)(=O)c1cccc(Cl)c1)c1cc2ncc(C(F)(F)F)cc2s1	1031533	ZFZRVSZMGVXNDL-UHFFFAOYSA-N	435.836	3.592	50	30	IHGC	
Cc1nc(-c2c(C(=O)NNC(=O)Nc3ccc(OC(F)(F)F)cc3)noc2C)cs1	1047775	WVJSZTUIPCRKRN-UHFFFAOYSA-N	441.391	3.780	50	30	IHGC	
O=C(CSCCCN1CCN(c2cccc(Cl)c2)CC1)N/N=C/c1ccccc1	8715175	QJDZJZIMCMNCIN-JJIBRWJFSA-N	431.005	3.736	50	30	IHGC	
C=CCn1c(SCC(=O)NNC(=O)Nc2cccc(Cl)c2)nnc1-c1ccccc1	1033685	HMHINCLGTULVPZ-UHFFFAOYSA-N	442.932	3.730	50	30	IHGC	
Cc1nc(-c2nc(CC(=O)NNC(=O)Nc3cccc(C(F)(F)F)c3)cs2)cs1	3119950	IUTHFYVPIZDRRJ-UHFFFAOYSA-N	441.460	3.989	50	30	IHGC	
O=C(NNC(=O)c1cnn(-c2ccccc2)c1C(F)(F)F)c1ccc(C(F)(F)F)cc1	1027006	BIUZWZLPUCKZEV-UHFFFAOYSA-N	442.319	3.985	50	30	IHGC	
Cc1ccc(C(=O)NNC(=O)CSC2CN(C(c3ccccc3)c3ccccc3)C2)cc1	63598836	RHYUBAPYHXYYCJ-UHFFFAOYSA-N	445.588	3.963	50	30	IHGC	
O=C(NNc1ccc(F)cc1)c1cc(OCC(F)(F)F)nc(OCC(F)(F)F)c1	3120540	JAYFVTRYXBKAKF-UHFFFAOYSA-N	427.276	3.860	50	30	IHGC	
CCOC(=O)[C@@H](Br)[C@H](Br)c1cccc(NC(=O)C(F)(F)F)c1	725712264	OFBYRXOMPKIKPQ-ZJUUUORDSA-N	447.045	3.950	50	30	IHGC