smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
O=C(NN=Cc1ccc(Br)cc1)[C@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O	8781551	VNJCUTGLDCYNKJ-QFIPXVFZSA-N	478.346	3.872	50	30	JHGC	
COc1ccc(/C=N/NC(=O)CCN(Cc2ccco2)S(=O)(=O)c2ccc(Cl)cc2)cc1	8648571	KSNNZKDUVHBOOS-BUVRLJJBSA-N	475.954	3.673	50	30	JHGC	
COc1ccc(CS[C@H]2[C@@H](C(=O)NNC(=S)Nc3ccccc3)C3CCN2CC3)cc1	63598769	RUKLYBFLDDRNPY-IRLDBZIGSA-N	456.637	3.614	50	30	JHGC	
CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)[C@H](c1ccccc1)[C@H](B(O)O)c1ccccc1	205369130	CURJUGXGMYDUIZ-FGZHOGPDSA-N	470.224	3.726	50	30	JHGC	
O=C(Cn1nnc(-c2cccc(C(F)(F)F)c2)n1)NNC(=S)Nc1ccc(Cl)c(Cl)c1	1044977	XUCDFZLNNYKNJM-UHFFFAOYSA-N	490.298	3.684	50	30	JHGC	
CC(=O)Oc1ccc2c3c1O[C@H]1C4(CC[C@H](C=C2)[C@@]31CCI)OCCO4	2265351905	MXBTZNNTDYHMHT-KYNGSXCRSA-N	468.287	3.616	50	30	JHGC	
COc1cc([N+](=O)[O-])c(OC)cc1SCC(=O)NNC(=S)Nc1cccc(Cl)c1C	2161013	UWDNQCDFPSYHKE-UHFFFAOYSA-N	470.960	3.684	50	30	JHGC	
CCOC(=O)c1c2ccc(OCC(=O)NN=Cc3cccc([N+](=O)[O-])c3)cc2n2ccccc12	254378646	WJEVDTXAXNDULO-UHFFFAOYSA-N	460.446	3.707	50	30	JHGC	
CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(C(=O)CCl)O1	118917279	MUQNGPZZQDCDFT-DGRLEXMWSA-N	454.966	3.889	50	30	JHGC	
CSCC[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNC(=O)c1ccccc1Cl	2149096	VAKCYNFVYFLPSG-MRXNPFEDSA-N	473.904	3.672	50	30	JHGC	
CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)[C@H](c1ccccc1)[C@@H](B(O)O)c1ccccc1	205369114	CURJUGXGMYDUIZ-FCHUYYIVSA-N	470.224	3.726	50	30	JHGC	
CCCC[C@H](CC)Cc1c(C(=O)OOOC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O	223574217	MUUNBNDLDHMVLD-NSHDSACASA-N	466.439	3.540	50	30	JHGC	
O=C(CSCC(=O)Nc1ccc(OC(F)(F)F)cc1)NNC(=O)Nc1ccc(Cl)cc1	8648548	DRVYAULGIMEZDH-UHFFFAOYSA-N	476.864	3.763	50	30	JHGC	
CCO[Si](CN(C[Si](OCC)(OCC)OCC)C1CCCCC1)(OCC)OCC	196963865	SCSFDJZWDRBMHD-UHFFFAOYSA-N	451.753	3.796	50	30	JHGC	
CSCC[C@@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNC(=O)c1ccc(Cl)cc1	2149091	XNIJRLXOKNFVKU-MRXNPFEDSA-N	473.904	3.672	50	30	JHGC	
O=C(Cn1nnc(-c2cccc(Cl)c2Cl)n1)NNC(=S)Nc1ccc(C(F)(F)F)cc1	1044946	WYSPJYFOXGUMBE-UHFFFAOYSA-N	490.298	3.684	50	30	JHGC	
CCCN(CCC)S(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N(C)CCC#N)cc2)cc1	8629680	OASSFVGJZWRJQS-LGUFXXKBSA-N	469.611	3.611	50	30	JHGC	
CC(=O)Oc1ccc2c3c1O[C@H]1C4(CC[C@@H](C=C2)[C@@]31CCI)OCCO4	2265351906	MXBTZNNTDYHMHT-ZMYBRWDISA-N	468.287	3.616	50	30	JHGC	
O=C(NNC=C1OC(=O)c2ccccc21)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	2265278906	VCQXXSMSFPKRQL-UHFFFAOYSA-N	476.329	3.972	50	30	JHGC	
O=C(CCN(Cc1ccco1)S(=O)(=O)c1ccc(Cl)cc1)NNC(=O)c1ccc(Cl)cc1	8648563	SRRRZFVSSCTKQW-UHFFFAOYSA-N	496.372	3.629	50	30	JHGC	
Cc1ccc(S(=O)(=O)NNC(=O)c2[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccccc2)cc1	1043215	PXUFQBBAGOYOGI-UHFFFAOYSA-N	450.476	3.675	50	30	JHGC	
COc1cc(C(=O)NNC(=O)CSCc2c(C)c(C)c(C)c(C)c2C)cc(OC)c1OC	2152129	CWDMLCWQCLQNFH-UHFFFAOYSA-N	460.596	3.949	50	30	JHGC	
CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)NNS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc12	1044936	VBVXZJUITBRVRX-CYBMUJFWSA-N	498.479	3.541	50	30	JHGC	
O=C(NN=Cc1ccc(Br)cc1)[C@@H](Cc1ccc(O)cc1)N1Cc2ccccc2C1=O	8781552	VNJCUTGLDCYNKJ-JOCHJYFZSA-N	478.346	3.872	50	30	JHGC	
CN(C)CC(=O)Nc1ccc2cc(C(=O)N3C[C@@H](CCl)c4c3cc(O)c3[nH]c(C#N)cc43)[nH]c2c1	575440541	PUWSOHWKETUJDJ-CQSZACIVSA-N	490.951	3.709	50	30	JHGC	
CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ccc2c(c1)cc(B(O)O)n2C(=O)OC(C)(C)C	212166111	QPQNGTZVBACALV-UHFFFAOYSA-N	476.335	3.781	50	30	JHGC	
CC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)C=C[C@]5(C)[C@@]4(Cl)[C@@H](Cl)C[C@]3(C)[C@]2(C(=O)CO)O1	4213332	NJNWEGFJCGYWQT-VSXGLTOVSA-N	487.395	3.883	50	30	JHGC	biogenic,world
Cc1cc(-c2nn(C)c(=O)c3ccccc23)cc(C)c1OCC(=O)NNC(=O)c1ccc(Cl)cc1	1025049	FLXJSJSNOKCPPC-UHFFFAOYSA-N	490.947	3.711	50	30	JHGC	
COc1cc(CCC(=O)NNC(=S)Nc2cc(Cl)ccc2Cl)cc(OC)c1OC	1036261	YYWBFJHZPSBRFO-UHFFFAOYSA-N	458.367	3.970	50	30	JHGC	
O=C(Cn1nnc(-c2ccccc2C(F)(F)F)n1)NNC(=S)Nc1cc(Cl)cc(Cl)c1	1044767	HIROLLDLFWGYHO-UHFFFAOYSA-N	490.298	3.684	50	30	JHGC	
CN(C)CC(=O)Nc1ccc2cc(C(=O)N3C[C@H](CCl)c4c3cc(O)c3[nH]c(C#N)cc43)[nH]c2c1	575440540	PUWSOHWKETUJDJ-AWEZNQCLSA-N	490.951	3.709	50	30	JHGC	
O=C(COc1ccc(SC(F)(F)F)cc1)NNS(=O)(=O)c1cc(Cl)ccc1Cl	1025072	IYYOINRSPJNARW-UHFFFAOYSA-N	475.297	3.994	50	30	JHGC	
CCCS(=O)(=O)c1csc(C(=O)OC)c1NNC(=O)c1cc(Cl)cc(Cl)c1	1037664	BOGSYRJGFUNODQ-UHFFFAOYSA-N	451.353	3.782	50	30	JHGC	
Cc1ccc2nc(C(F)(F)F)cc(N3CCN(/C=C(/C#N)S(=O)(=O)c4ccccn4)CC3)c2c1	100214423	LPKXAOHJCVHDHM-ICFOKQHNSA-N	487.507	3.918	50	30	JHGC	
O=C(CN1C(=O)CSc2ccc(C(F)(F)F)cc21)NNC(=O)Nc1ccc(Cl)cc1	1039772	LXKXPPVWIHXISJ-UHFFFAOYSA-N	458.849	3.650	50	30	JHGC	
O=C(C(Br)Br)C(Br)(Br)Br	2020034	OEQPNRAFDGLBAW-UHFFFAOYSA-N	452.560	3.510	50	30	JHGC	biogenic
CSCC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNC(=O)c1ccc(Cl)cc1	2149089	XNIJRLXOKNFVKU-INIZCTEOSA-N	473.904	3.672	50	30	JHGC	
COc1cc(C(=O)NNC(=O)CSCc2c(Cl)cccc2Cl)cc(OC)c1OC	3161692	PSBFWHIDZZRWHS-UHFFFAOYSA-N	459.351	3.714	50	30	JHGC	
CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)NNS(=O)(=O)c3cccc(C(F)(F)F)c3)ccc12	1044935	VBVXZJUITBRVRX-ZDUSSCGKSA-N	498.479	3.541	50	30	JHGC	
COc1ccc(CS[C@@H]2[C@@H](C(=O)NNC(=S)Nc3ccccc3)C3CCN2CC3)cc1	63598768	RUKLYBFLDDRNPY-IFMALSPDSA-N	456.637	3.614	50	30	JHGC	
CCOC(=O)[C@@H](Cc1ccc(N(CCCl)CCCl)cc1)N1C(=O)c2ccccc2C1=O	103823594	VRICXOXBGFEEOE-HXUWFJFHSA-N	463.361	3.741	50	30	JHGC	
CCOC[C@@H](O)COc1ccc(NC(=O)CCC[S@](C)(c2ccc(C)cc2)S(=O)(=O)O)cc1	1081274977	WJICRBRUYGFBIU-HXUWFJFHSA-N	499.651	3.786	50	30	JHGC	
Cc1nc(-c2nc(-c3c(C(=O)NNS(=O)(=O)c4ccc(Cl)cc4)noc3C)cs2)cs1	3119964	SVXIRPZQOQICJX-UHFFFAOYSA-N	495.995	3.815	50	30	JHGC	
COc1ccc(CS[C@@H]2[C@H](C(=O)NNC(=S)Nc3ccccc3)C3CCN2CC3)cc1	63598766	RUKLYBFLDDRNPY-RBBKRZOGSA-N	456.637	3.614	50	30	JHGC	
CC(C)S(=O)(=O)c1csc(C(=O)NNC(=O)Nc2ccc(Cl)cc2)c1-n1cccc1	1037634	IUCWPQYIQMHFCI-UHFFFAOYSA-N	466.972	3.841	50	30	JHGC	
O=C(OCc1ccc(Cl)cc1)c1cnc(NNC(=O)C(Cl)Cl)nc1C(F)(F)F	1027049	WPCGNCUBHIRISV-UHFFFAOYSA-N	457.623	3.753	50	30	JHGC	
O=C(CSCC(=O)Nc1ccc(OC(F)(F)F)cc1)NNC(=S)Nc1ccc(Cl)cc1	8648551	OUHVNDCJBOFGNY-UHFFFAOYSA-N	492.932	3.928	50	30	JHGC	
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)NNC(=S)Nc1ccc(F)c(Cl)c1	12370076	OCUIXWXJNGQYNM-KRWDZBQOSA-N	466.966	3.933	50	30	JHGC	
O=C(Cn1c2ccccc2c(=O)c2ccccc21)NN=Cc1ccc(O)c(Br)c1	252614967	JOGAHIHJROVAFZ-UHFFFAOYSA-N	450.292	3.773	50	30	JHGC	
CN(C)/C=N/NC(=O)c1nn(-c2cccc(Cl)c2)cc(Sc2ccc(Cl)cc2)c1=O	12369759	NJYREHGEHAFBCM-FSJBWODESA-N	462.362	3.925	50	30	JHGC	
CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)[C@@H](c1ccccc1)[C@@H](B(O)O)c1ccccc1	205369084	CURJUGXGMYDUIZ-VXKWHMMOSA-N	470.224	3.726	50	30	JHGC	
CC1(NC[C@@H](O)COc2cccc3[nH]ccc23)CCC(C(C)(C)NC(=O)CBr)CC1	3870331	KNGWXFIRAISQAP-WCCYLALTSA-N	480.447	3.736	50	30	JHGC	
CSCC[C@H](NC(=O)c1ccc(C(F)(F)F)cc1)C(=O)NNC(=O)c1ccccc1Cl	2149094	VAKCYNFVYFLPSG-INIZCTEOSA-N	473.904	3.672	50	30	JHGC	
O=C(NNS(=O)(=O)c1ccccc1C(F)(F)F)c1cc2ncc(C(F)(F)F)cc2s1	1031526	QGPZITDZRLNJCW-UHFFFAOYSA-N	469.388	3.957	50	30	JHGC	
Cc1c(Cl)cccc1NC(=S)NNC(=O)Cn1nnc(-c2cccc(Cl)c2Cl)n1	1044942	CGSUXLKNMBUYOX-UHFFFAOYSA-N	470.773	3.627	50	30	JHGC	
COc1ccc(S(=O)(=O)NNC(=O)CSCc2nc(-c3ccc(Cl)cc3)cs2)cc1	2142346	VKGBBECTIJYHLO-UHFFFAOYSA-N	484.024	3.715	50	30	JHGC	
COc1ccccc1-c1nc(C)c2c(C)c(C(=O)NNS(=O)(=O)c3ccc(C)cc3)sc2n1	1032050	GQMCWSWTZSNIAH-UHFFFAOYSA-N	482.587	3.915	50	30	JHGC	
CCOC(=O)[C@H](Cc1ccc(N(CCCl)CCCl)cc1)N1C(=O)c2ccccc2C1=O	103823598	VRICXOXBGFEEOE-FQEVSTJZSA-N	463.361	3.741	50	30	JHGC	
O=C(Cn1nnc(-c2ccccc2C(F)(F)F)n1)NNC(=S)Nc1ccc(Cl)c(Cl)c1	1044766	VLVUWBKHXHBKKY-UHFFFAOYSA-N	490.298	3.684	50	30	JHGC	
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)SCCl	118921335	ANLWAEZHUOEOTI-GQKYHHCASA-N	460.970	3.738	50	30	JHGC	
N#Cc1c(-c2ccccc2)c(-c2ccccc2)nn(CC(=O)NNC(=O)Nc2ccc(Cl)cc2)c1=O	1034630	MEAPDWHJBOHSMS-UHFFFAOYSA-N	498.930	3.955	50	30	JHGC	
O=C(NNS(=O)(=O)c1ccc(C(F)(F)F)cc1)c1cnn(-c2ccccc2)c1C(F)(F)F	1027025	JUBMBODUSQKJSJ-UHFFFAOYSA-N	478.374	3.533	50	30	JHGC	
COc1ccc(C(=O)NNS(=O)(=O)c2ccc(-c3ccccn3)s2)cc1OC1CCCC1	8636812	NJHBVHJWRSXAJE-UHFFFAOYSA-N	473.576	3.763	50	30	JHGC	
Cc1csc(SCC(=O)NNS(=O)(=O)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)n1	12370112	LUWMTOJJIGBCGV-UHFFFAOYSA-N	479.449	3.591	50	30	JHGC	
O=C(NNC(=O)c1nc(-c2ccc(OC(F)(F)F)cc2)no1)c1ccc(C(F)(F)F)cc1	1047746	HVKKHDAMBOFVKT-UHFFFAOYSA-N	460.290	3.729	50	30	JHGC	
O=C(NNS(=O)(=O)c1cccc(C(F)(F)F)c1)c1cc2ncc(C(F)(F)F)cc2s1	1031525	FWAKRTIALWDOKG-UHFFFAOYSA-N	469.388	3.957	50	30	JHGC	
CCCC[C@@H](CC)Cc1c(C(=O)OOOC(=O)c2cc(O)c(O)c(O)c2)cc(O)c(O)c1O	223574153	MUUNBNDLDHMVLD-LLVKDONJSA-N	466.439	3.540	50	30	JHGC	
O=C(C[C@@H]1Sc2ccccc2NC1=O)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1038037	HFCQGGJZTRVPRX-AWEZNQCLSA-N	477.386	3.988	50	30	JHGC	
COc1ccc(CS[C@H]2[C@H](C(=O)NNC(=S)Nc3ccccc3)C3CCN2CC3)cc1	63598767	RUKLYBFLDDRNPY-UNMCSNQZSA-N	456.637	3.614	50	30	JHGC	
CC1(NC[C@H](O)COc2cccc3[nH]ccc23)CCC(C(C)(C)NC(=O)CBr)CC1	3870330	KNGWXFIRAISQAP-BNGSBABLSA-N	480.447	3.736	50	30	JHGC	
O=C(Cn1nnc(-c2cccc(Cl)c2Cl)n1)NNC(=S)Nc1ccc(Cl)c(Cl)c1	1044944	HDIALEQKYGLLPE-UHFFFAOYSA-N	491.191	3.972	50	30	JHGC	
C=CCNC(=S)NNC(=O)c1sc2nnc(-c3ccccc3)c(-c3ccccc3)c2c1N	8636720	XSDSSONBMBKGPP-UHFFFAOYSA-N	460.588	3.902	50	30	JHGC	
O=C(C[C@H]1Sc2ccccc2NC1=O)NNC(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1038036	HFCQGGJZTRVPRX-CQSZACIVSA-N	477.386	3.988	50	30	JHGC	
CCOC[C@H](O)COc1ccc(NC(=O)CCC[S@](C)(c2ccc(C)cc2)S(=O)(=O)O)cc1	1081274976	WJICRBRUYGFBIU-FQEVSTJZSA-N	499.651	3.786	50	30	JHGC	
CC(C)(O)C(C)(C)OB(OC(C)(C)C(C)(C)O)[C@@H](c1ccccc1)[C@H](B(O)O)c1ccccc1	205369101	CURJUGXGMYDUIZ-YADHBBJMSA-N	470.224	3.726	50	30	JHGC