smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[C@]12CC[C@@H]3[C@H]4CC[C@@](C)(O)C[C@H]4CC[C@H]3[C@@H]1CC[C@@H]2C(=O)CBr	1772768890	GFTUILSHVDSPMF-MHXSDRORSA-N	397.397	4.970	50	30	GJGC	
Cc1c(C)c(C)c(CSCC(=O)N/N=C/c2ccc([N+](=O)[O-])cc2)c(C)c1C	3161625	JQPJYMZWGOZGKK-LSHDLFTRSA-N	399.516	4.520	50	30	GJGC	
O=C(NNc1ncc(C(F)(F)F)cc1Cl)c1cccc(C(F)(F)F)c1	4335867	HSBZGJRAMMRGTD-UHFFFAOYSA-N	383.679	4.530	50	30	GJGC	
CN(C)/C=C(\C#N)C(=O)Nc1ccccc1Oc1ccc(Cl)cc1Cl	1044575	FQXCXEQSDJMNSE-VAWYXSNFSA-N	376.243	4.693	50	30	GJGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)N/N=C/c1ccccn1	1047205	WDXJTYZDPQMJIX-ZVBGSRNCSA-N	390.230	4.507	50	30	GJGC	
CC[Si](CC)(CC)O[C@@H]1C(=O)N(C(=O)c2ccccc2)[C@@H]1c1ccccc1	195948123	PMFXBVOLZORTNG-UXHICEINSA-N	381.548	4.801	50	30	GJGC	
CCCCC#Cc1ccc(C(=O)NNC(=O)Nc2cc(Cl)cc(Cl)c2)o1	4364226	UUFDCKGRYDTCML-UHFFFAOYSA-N	394.258	4.595	50	30	GJGC	
O=C(Oc1ccc([N+](=O)[O-])cc1C1SCCS1)c1ccc(Cl)cc1	1047319	IBBONHUNOSBOKM-UHFFFAOYSA-N	381.862	4.946	50	30	GJGC	
Cc1cc(C(F)(F)F)cc(NNC(=O)Nc2ccc(Cl)cc2Cl)n1	1024115	RODSJHYIWVVSTF-UHFFFAOYSA-N	379.169	4.864	50	30	GJGC	
N#C/C(=C\c1cc(Br)cs1)C(=O)Nc1ccc(F)c(Cl)c1	1042548	VVQQSKJCSUOCGA-FPYGCLRLSA-N	385.645	4.849	50	30	GJGC	
Brc1cnc2ccc(C(Br)Br)cc2c1	306500152	MMEKRLLFTFEDPE-UHFFFAOYSA-N	379.877	4.786	50	30	GJGC	
O=C=Nc1ccccc1Cc1cccc(Cc2ccccc2N=C=O)c1N=C=O	100109536	BNOSAGKHYAMZGF-UHFFFAOYSA-N	381.391	4.770	50	30	GJGC	
CN(/N=C/c1ncc(C(F)(F)F)cc1Cl)C(=O)c1ccccc1Cl	1028234	WMZLZRQGLMWJKX-GZIVZEMBSA-N	376.165	4.513	50	30	GJGC	
COc1ccc2c(c1)c(CC(=O)Cl)c(C)n2C(=O)c1ccc(Cl)cc1	5764995	VCVWWGAKIXAYTN-UHFFFAOYSA-N	376.239	4.608	50	30	GJGC	
O=C(NNc1ccccn1)Nc1csnc1-c1c(Cl)cccc1Cl	1042791	BKHNRUCSEVNQNC-UHFFFAOYSA-N	380.260	4.661	50	30	GJGC	
N#C/C(=C\Nc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Cl)cc1	1037443	GQIYYVQHFFMFIT-UKTHLTGXSA-N	387.675	4.898	50	30	GJGC	
CCCCOc1ccccc1C=NNC(=O)c1cc2cc([N+](=O)[O-])ccc2s1	254823323	NWMOLKKYAWJGHH-UHFFFAOYSA-N	397.456	4.752	50	30	GJGC	
C[S@@](=O)(=N/C=C(\C#N)C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	12366969	ULEPSQCXGCIFKR-CWSBKQHBSA-N	379.268	4.740	50	30	GJGC	
CN(/N=C/c1ncc(C(F)(F)F)cc1Cl)C(=O)c1ccc(Cl)cc1	1028230	VTVOQAPMBNPZBS-GZIVZEMBSA-N	376.165	4.513	50	30	GJGC	
Cn1nc(-c2ccc(/C=C(\C#N)C(=O)c3ccccc3)s2)cc1C(F)(F)F	4351539	CAITXSMIDURVFQ-UKTHLTGXSA-N	387.386	4.957	50	30	GJGC	
N#C/C(=C\c1c(Cl)cccc1Cl)C(=O)NCCc1c[nH]c2ccccc12	1048722	QOCQHKUHJMIMSM-GXDHUFHOSA-N	384.266	4.741	50	30	GJGC	
COC(=O)c1sccc1Oc1ccc(Cl)cc1NC(=O)C(Cl)Cl	1027527	RKHKUOQLMWRIPS-UHFFFAOYSA-N	394.663	4.723	50	30	GJGC	
CC(C)(C)S(=O)(=O)/C(C#N)=C/c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1034996	VTYNOKJRWDAGCF-WUXMJOGZSA-N	385.329	4.802	50	30	GJGC	
CC(=NNC(=O)c1sccc1-n1cccc1)c1cccc(C(F)(F)F)c1	254507430	QRVMNGVSXCUIFM-UHFFFAOYSA-N	377.391	4.712	50	30	GJGC	
CC[Si](CC)(CC)O[C@@H]1C(=O)N(C(=O)c2ccccc2)[C@H]1c1ccccc1	196361236	PMFXBVOLZORTNG-PMACEKPBSA-N	381.548	4.801	50	30	GJGC	
CN(/N=C/c1ncc(C(F)(F)F)cc1Cl)C(=O)c1ccc(F)cc1Cl	1028224	PGGIMPNLKREVRC-HCGXMYGOSA-N	394.155	4.652	50	30	GJGC	
O=C(NN(Cc1c(F)cccc1Cl)c1ccccc1)C(Cl)(Cl)Cl	1042624	YQLFXUVKVBKYIB-UHFFFAOYSA-N	396.076	4.887	50	30	GJGC	
Cn1cccc1C(=O)NN=Cc1ccccc1Oc1ccc(Cl)cc1Cl	254312404	LFNVRRFHOUYXNV-UHFFFAOYSA-N	388.254	4.888	50	30	GJGC	
Cn1nc(-c2ccc(/C=C(\C#N)C(=O)c3ccco3)s2)cc1C(F)(F)F	4351541	OGANBEBFZJQCML-JXMROGBWSA-N	377.347	4.550	50	30	GJGC	
CN(C)c1ccc(C=NNC(=O)c2[nH]c3ccccc3c2-c2ccccc2)cc1	254814594	IQJLNICHVMMSSC-UHFFFAOYSA-N	382.467	4.665	50	30	GJGC	
CC1(C)CCc2cc(/C=N\NC(=O)c3cccc(Cl)c3Cl)ccc2O1	33384607	MEPKSOBJBOVASZ-JJFYIABZSA-N	377.271	4.861	50	30	GJGC	
CC(C)Cc1ccc([C@H](C)C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1	1046691	ZDBQCCQQIQHXFK-ZDUSSCGKSA-N	393.314	4.757	50	30	GJGC	
C[C@@H](O)c1ccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1	208362972	XBJOYIQSUXKDRO-HXUWFJFHSA-N	390.599	4.817	50	30	GJGC	in-vitro
O=C(NN=Cc1ccc([N+](=O)[O-])cc1)c1[nH]c2ccccc2c1-c1ccccc1	255967468	COZBWXMLMYXUOO-UHFFFAOYSA-N	384.395	4.507	50	30	GJGC	
O=C(NNc1c(Cl)cc(Cl)cc1Cl)NC(=O)c1ccccc1Cl	1040689	XDLKDHMNFMZALC-UHFFFAOYSA-N	393.057	4.767	50	30	GJGC	
COc1cccc2cc(C(C)=NNC(=O)c3ccc(C(F)(F)F)cc3)oc12	263632812	WHZUQKBODHSJQS-UHFFFAOYSA-N	376.334	4.614	50	30	GJGC	
COc1cc(C=CC(=NC(C)=CC#N)c2ccc(C)cc2)cc(OC)c1OC	2265271949	ODMSIAXFUIPLQT-UHFFFAOYSA-N	376.456	4.951	50	30	GJGC	
Cc1ccc(NC(=O)NNC(=O)c2cc3ccc4ccccc4c3s2)cc1	1041356	LROMXWYHDJLSSZ-UHFFFAOYSA-N	375.453	4.829	50	30	GJGC	
CC[Si](CC)(CC)O[C@H]1C(=O)N(C(=O)c2ccccc2)[C@@H]1c1ccccc1	196361253	PMFXBVOLZORTNG-WOJBJXKFSA-N	381.548	4.801	50	30	GJGC	
O=C(NNc1ncc(C(F)(F)F)cc1Cl)c1ccc(Cl)c(Cl)c1	1043020	CJVBJJZJIGTCKJ-UHFFFAOYSA-N	384.572	4.818	50	30	GJGC	
COC(=O)c1sc(-c2ccc(Cl)cc2)cc1NC(=O)C(Cl)Cl	1026223	FXXIKTRJSSOWHL-UHFFFAOYSA-N	378.664	4.597	50	30	GJGC	
C[S@](=O)(=N/C=C(\C#N)C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1	1037750	ULEPSQCXGCIFKR-CYNGKWMKSA-N	379.268	4.740	50	30	GJGC	
COc1ccc(C=CC=C(C#N)S(=O)(=O)c2ccc(Cl)cc2Cl)cc1	2265279821	KAMZFMPRIKIWSE-UHFFFAOYSA-N	394.279	4.897	50	30	GJGC	
Cc1cccc(-c2noc(NC(=O)NNc3c(Cl)cccc3Cl)n2)c1	1047259	QAOGSKWZHWCPPG-UHFFFAOYSA-N	378.219	4.500	50	30	GJGC	
C[C@H](O)c1ccc(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)cc1	208362933	XBJOYIQSUXKDRO-FQEVSTJZSA-N	390.599	4.817	50	30	GJGC	in-vitro
O=[N+]([O-])c1ccccc1COP(=O)(Cl)OCc1ccccc1[N+](=O)[O-]	105522134	FAKJXMWKZKSDNN-UHFFFAOYSA-N	386.684	4.583	50	30	GJGC	
Cc1ccc(-c2nn(-c3ccccc3)cc2/C=N/NC(=O)c2cccs2)cc1	1034737	VVQZYFGPXYFFDF-OEAKJJBVSA-N	386.480	4.673	50	30	GJGC	
CC(C)(C)c1cc(C(=O)NNc2cccc(Cl)c2)n(Cc2ccccc2)n1	1032886	BWHKFQLAZFINNK-UHFFFAOYSA-N	382.895	4.639	50	30	GJGC	
Cn1nc(C(F)(F)F)cc1-c1ccc(/C=C(\C#N)C(=O)c2ccccc2)s1	4351559	LPFCXCQDHZCUKY-UKTHLTGXSA-N	387.386	4.957	50	30	GJGC	
CC1(C)COC2(CCC3=C(CC[C@@H]4[C@@H]3CC[C@@]3(C)[C@H]4CC[C@]3(O)C#N)C2)OC1	138641190	VHPYGHVYPBYDMS-IDNQLYMWSA-N	385.548	4.727	50	30	GJGC	
Cc1ccoc1C(=O)NN=Cc1ccc(SC2CCCCC2)c([N+](=O)[O-])c1	254303771	ZYZKWEJUYHOQJY-UHFFFAOYSA-N	387.461	4.685	50	30	GJGC	
Cc1cc(C(=O)N/N=C/C(C)(C)C)nn1-c1c(Cl)cc(Cl)cc1Cl	1047222	OTKPOSYQSISTJN-DNTJNYDQSA-N	387.698	4.903	50	30	GJGC	
CCO[Si](CCCP(c1ccccc1)c1ccccc1)(OCC)OCC	196273006	HXUIUZCAALFHJD-UHFFFAOYSA-N	390.536	4.558	50	30	GJGC	
Cc1c(NC(=O)NNc2ccccc2)sc2nc(-c3ccc(Cl)cc3)nn12	1035745	YAZVIDYGIHKVMP-UHFFFAOYSA-N	398.879	4.568	50	30	GJGC	
O=C(NN=Cc1ccc(Cl)cc1)c1sccc1OCc1ccc(F)cc1	8670291	YKOMFHRYONXKFN-UHFFFAOYSA-N	388.851	4.884	50	30	GJGC	
COC(=O)NN=C(C)c1ccc(Oc2ncc(C(F)(F)F)cc2Cl)cc1	254624631	LCDVMHPKKQTXTE-UHFFFAOYSA-N	387.745	4.626	50	30	GJGC	
Cc1ccc(/C(=C/C=C(C#N)C#N)N2CCN(c3ccc(Cl)cc3)CC2)cc1	1034749	GNHDIQAQNPDWND-KSEXSDGBSA-N	388.902	4.785	50	30	GJGC	
CN(CCC1=CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1O)C(=O)OC(C)(C)C	199849288	HTBNZOYBJMHALA-DLBZAZTESA-N	385.621	4.715	50	30	GJGC	
Cn1nc(C(F)(F)F)cc1-c1ccc(/C=C(\C#N)C(=O)c2ccco2)s1	4351560	PXKQNOASJVHKKN-JXMROGBWSA-N	377.347	4.550	50	30	GJGC	
CN(/N=C/c1ncc(C(F)(F)F)cc1Cl)C(=O)Nc1ccc(Cl)cc1	1028238	PJVIUXDFVLJFCA-GZIVZEMBSA-N	391.180	4.905	50	30	GJGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1NC(=O)NNc1ccccn1	1042508	OQSWMXRBIUJQQU-UHFFFAOYSA-N	378.219	4.500	50	30	GJGC	
COC(=O)c1sccc1Oc1ccc(C(F)(F)F)cc1NC=C(C#N)C#N	1027508	AWBWKTCMQUGMBM-UHFFFAOYSA-N	393.346	4.689	50	30	GJGC	
CC(C)c1ccc(C2=CC(=C(C#N)C#N)C=C(c3ccccc3)S2(=O)=O)cc1	22007853	CTBKGMNACWFLGL-UHFFFAOYSA-N	386.476	4.964	50	30	GJGC	
Cc1ccc(C=NNC(=O)c2sc3nc(C)cc(C)c3c2-n2cccc2)cc1	254867118	QKBKJXLNGDHDRW-UHFFFAOYSA-N	388.496	4.776	50	30	GJGC	
c1ccc([P+](CCN2CCCCCC2)(c2ccccc2)c2ccccc2)cc1	498051108	RXHGOBOQYDYMNJ-UHFFFAOYSA-N	388.515	4.857	50	30	GJGC	
CCOC(=O)/C(C#N)=C1\C=C(/C=C2\Sc3cc(OC)ccc3N2CC)CCC1	39440186	UNCNFZXPLQAZQS-HFHFKWKOSA-N	396.512	4.962	50	30	GJGC	
O=C(Cc1ccccc1)NN=Cc1ccc(SC2CCCCC2)c([N+](=O)[O-])c1	254445472	ZLDBKBKAESNNRF-UHFFFAOYSA-N	397.500	4.712	50	30	GJGC	
CC(C)Cc1ccc([C@@H](C)C(=O)NNC(=O)c2ccc(Cl)cc2Cl)cc1	1046690	ZDBQCCQQIQHXFK-CYBMUJFWSA-N	393.314	4.757	50	30	GJGC	
N#C/C(=C\c1ccc(C#N)cc1)C(=O)Nc1cc(C(F)(F)F)ccc1Cl	1042520	QJBHNKAIFYUGSS-NTUHNPAUSA-N	375.737	4.776	50	30	GJGC	
CSc1sc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)c2c1C=CCC2	1037823	SMPCYQYJFFCTSD-UHFFFAOYSA-N	393.921	4.549	50	30	GJGC	
Cc1cc(C)cc(C(=O)N(NC(=O)c2cc(C)c3c(c2)OCCC3)C(C)(C)C)c1	40435390	FPTGIRFENINNIT-UHFFFAOYSA-N	394.515	4.523	50	30	GJGC	
CC1(C)COC2(CC[C@@]3(C)C(=CC[C@H]4[C@@H]5CC[C@@](O)(C#N)[C@@]5(C)CC[C@@H]43)C2)OC1	138607724	HRIJEKVYQIAMPL-PXFMPXEPSA-N	399.575	4.973	50	30	GJGC