smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CO/N=C1\CCCc2c(C(=O)N/N=C/c3ccccc3Cl)sc(SC)c21	4351052	QAIGXGKXGMSLEC-WCSOKLLWSA-N	407.948	4.574	50	30	HJGC	
N#CC(=CC=Cc1ccccc1)C(=O)N=CNOCc1ccc(Cl)cc1Cl	2265279471	MPBZMTLFVSSWMK-UHFFFAOYSA-N	400.265	4.733	50	30	HJGC	
C=CC[C@@]1(O)O[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc2ccccc2)C[C@H]1OC	223443279	IIWSBQVMAYMMNJ-ZZLPTCMGSA-N	422.638	4.662	50	30	HJGC	
O=C(NN=Cc1ccc(N2CCC(C(F)(F)F)CC2)cc1)c1ccc(Cl)cc1	1082838538	UBDYUBTYPRKQMW-UHFFFAOYSA-N	409.839	4.883	50	30	HJGC	
N#C/C(=C\C=N\Nc1ccccc1)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N	2161426	PZUMSQLKQGSBBY-UYRRGKPESA-N	403.449	4.540	50	30	HJGC	
N#C/C(=C\c1ccc(C2=CCOc3ccccc32)s1)S(=O)(=O)c1ccccc1	4390156	JOCNEBUEVXMQHS-NBVRZTHBSA-N	405.500	4.911	50	30	HJGC	
CC(C)(C)[Si](C)(C)OC[C@@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1C(=O)O	607716414	RYQCSEAAKMXENQ-ROUUACIJSA-N	407.583	4.510	50	30	HJGC	
Fc1c(F)c(F)c(P(Cl)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F	103015049	KELFLEVSLVGEMH-UHFFFAOYSA-N	400.539	4.664	50	30	HJGC	
O=C(NC(=O)c1ccccc1F)NN(Cc1c(F)cccc1Cl)c1ccccc1	2162807	JEEBPNKKRJURTG-UHFFFAOYSA-N	415.827	4.679	50	30	HJGC	
O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1cc2cc(OC(F)(F)F)ccc2[nH]1	1040042	MVWGPEJIYOLEHV-YCPBAFNGSA-N	415.293	4.849	50	30	HJGC	
CSC(=S)N(C)NC(=O)Nc1c(-c2c(Cl)cccc2Cl)noc1C	1048880	FHIZQJIZXITADX-UHFFFAOYSA-N	405.332	4.573	50	30	HJGC	
CC(C)(C)[Si](C)(C)OC[C@@H]1CCCN(C(=O)OCc2ccccc2)[C@H]1C(=O)O	607716415	RYQCSEAAKMXENQ-ZWKOTPCHSA-N	407.583	4.510	50	30	HJGC	
Cn1c(CCCCCCC(=O)NO)nc2cc(C(CCCl)CCCl)ccc21	1081279323	GHAZDTCERUEEOF-UHFFFAOYSA-N	414.377	4.913	50	30	HJGC	
N#CC(=CC=Cc1ccccc1)c1nc(CCN2C(=O)c3ccccc3C2=O)cs1	2265279298	MFAHJQIDRJEKBW-UHFFFAOYSA-N	411.486	4.602	50	30	HJGC	
BrCc1ccc(-c2ccccc2-c2nnnn2Cc2ccccc2)cc1	139329380	OJZAYDQDSUGETL-UHFFFAOYSA-N	405.299	4.950	50	30	HJGC	
N#C/C(C(=O)OCc1ccccc1)=C1/N=C(c2ccccc2)C=C(c2ccccc2)N1	103612231	ZHLJHZKCJSWWBO-LVWGJNHUSA-N	405.457	4.599	50	30	HJGC	
CO/N=C1\CCCc2c(C(=O)N/N=C/c3ccc(Cl)cc3)sc(SC)c21	4351010	RTOLKUVNSCEZIZ-WCSOKLLWSA-N	407.948	4.574	50	30	HJGC	
N#C/C(=C\Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1)S(=O)(=O)c1ccccc1	1037400	MIAAPOAQZXTJJT-XNTDXEJSSA-N	420.334	4.975	50	30	HJGC	
O=C(CSCc1cccc2ccccc12)NNC(=S)Nc1ccccc1Cl	4336243	WWSQSFQSJIQZHV-UHFFFAOYSA-N	415.971	4.744	50	30	HJGC	
CN(C)c1ccc(/C=C(\C#N)c2nn(-c3ccccc3)c(-n3cccc3)c2C#N)cc1	4299829	QYAMRGYWQLDSHL-CAPFRKAQSA-N	404.477	4.665	50	30	HJGC	
O=C(CCCCl)ON=C1C(=O)N(Cc2cccc(C(F)(F)F)c2)c2ccccc21	254705735	AXRARPIABFNERU-UHFFFAOYSA-N	424.806	4.519	50	30	HJGC	
Cc1ccc(NNC(=O)c2scc(S(=O)(=O)c3ccc(Cl)cc3)c2C)cc1	1032888	HDYZGTFELONPAS-UHFFFAOYSA-N	420.943	4.608	50	30	HJGC	
N#C/C(=C\c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccccc1Cl	1028241	PYRZTXRCPBVHDI-UXBLZVDNSA-N	407.200	4.746	50	30	HJGC	
C[Si](C)(C)N[C@@H](CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	195777696	ILGLPGYMCFETOI-HNNXBMFYSA-N	406.868	4.520	50	30	HJGC	
C[Si](C)(C)OC(=O)CN(C(=O)c1ccccc1O[Si](C)(C)C)[Si](C)(C)C	195780336	SJLWAPOSGSUWJU-UHFFFAOYSA-N	411.723	4.556	50	30	HJGC	
Cc1c(C)c(C)c(CSCC(=O)NNC(=S)Nc2cccc(F)c2)c(C)c1C	4322592	FBNJTMJQXPRMRP-UHFFFAOYSA-N	419.591	4.619	50	30	HJGC	
Cc1ccc(C(=O)NNC(=O)c2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1	1039619	IUFWQXZZDSNLEY-UHFFFAOYSA-N	404.413	4.817	50	30	HJGC	
COc1ccc([C@H]2C(C#N)=C(N=CN(C)C)Oc3c2ccc2ccccc32)cc1OC	254392095	PJCMZTXKUWVORF-HSZRJFAPSA-N	413.477	4.706	50	30	HJGC	
Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)NN(C)c1cccc(F)c1C#N	1048778	YEUVHEFOSPKHNF-UHFFFAOYSA-N	419.243	4.749	50	30	HJGC	
Clc1cc(I)cc(CBr)c1Br	575674328	PFRMSUNTWZQHEN-UHFFFAOYSA-N	410.274	4.602	50	30	HJGC	
C[C@]12CC[C@@H]3[C@@H]([C@@H](CCl)CC4=CC(=O)CC[C@@]43C)[C@H]1[C@@H]1C[C@@H]1[C@]21CCC(=O)O1	97743708	YGBFZJNESAZJNB-BTYHERQUSA-N	402.962	4.915	50	30	HJGC	in-vitro
CC(C)(C)c1ccc(C(=O)NNC(=O)c2cc3ncc(C(F)(F)F)cc3s2)cc1	1048016	DONZEHXZKWTFIM-UHFFFAOYSA-N	421.444	4.687	50	30	HJGC	
CC(C)(C)c1cc(NC(=O)/C(C#N)=C/c2ccc(C(F)(F)F)cc2)c(C(N)=O)s1	1026344	HTXFHGWCTTYTKP-XYOKQWHBSA-N	421.444	4.709	50	30	HJGC	
CCCCc1ccc(C(=O)NNC(=O)CSCc2cccc3ccccc23)cc1	4336216	IDFIHBDGZHPSHG-UHFFFAOYSA-N	406.551	4.877	50	30	HJGC	
O=C(NN=Cc1c(-c2ccc(F)cc2)nc2sc3c(n12)CCCC3)c1cccs1	254704441	KRKVTZZFAXRHFL-UHFFFAOYSA-N	424.526	4.906	50	30	HJGC	
Cc1c(CC(=O)NNC(=O)Nc2ccc(Cl)cc2)sc2ccc(Cl)cc12	1040551	AIWQFUBFQXOYBP-UHFFFAOYSA-N	408.310	4.912	50	30	HJGC	
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4CC(=O)CC[C@]34C)[C@@H]1CC[C@@H]2OC(=O)CBr	13520724	LAKSCXFGORLJCZ-RCCNGYKMSA-N	411.380	4.905	50	30	HJGC	
ClCC(CCl)OP(OC(CCl)CCl)OC(CCl)CCl	100370188	ZAEFNQVGOJSYDQ-UHFFFAOYSA-N	414.908	4.802	50	30	HJGC	
O=C(CNc1ccccc1)NN=Cc1ccc(OCc2ccc(F)cc2)c(Cl)c1	252590705	AVBHWTXJMBVJMA-UHFFFAOYSA-N	411.864	4.620	50	30	HJGC	
CN(C)NC(=O)Nc1cc(C(C)(C)C)n(-c2c(Cl)cc(Cl)cc2Cl)n1	1047230	SHGBXHRARCGCHP-UHFFFAOYSA-N	404.729	4.728	50	30	HJGC	
COc1cc([C@H]2C(C#N)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	1031208	NBMWUPNAHKTDIB-DEOSSOPVSA-N	400.478	4.766	50	30	HJGC	
COc1cc([C@@H]2C(C#N)=C(C)NC3=C2C(=O)CCC3)ccc1OCc1ccccc1	1031204	NBMWUPNAHKTDIB-XMMPIXPASA-N	400.478	4.766	50	30	HJGC	
O=C(CSCc1nc(-c2ccc(Cl)cc2)cs1)N/N=C/c1cccs1	1038686	JBQFMUDHUIBAML-UFWORHAWSA-N	407.973	4.909	50	30	HJGC	
N#C/C(=C\c1cccn1-c1ccc(OC(F)(F)F)cc1)S(=O)(=O)c1ccccc1	1046638	JSVYAZZJTGSYMT-CPNJWEJPSA-N	418.396	4.714	50	30	HJGC	
O=C(CSCCc1nc(-c2ccc(Cl)cc2)cs1)N/N=C/c1ccccc1	2142240	GOBQNRWCBAEXKM-WSDLNYQXSA-N	415.971	4.890	50	30	HJGC	
CCCCCCCCCCCC[Si](OCCOC)(OCCOC)OCCOC	200057341	OYKRJAFWJPSUCH-UHFFFAOYSA-N	422.679	4.835	50	30	HJGC	
CC(=O)O[C@@]1(C(C)=O)CC[C@@H]2[C@@H]3C[C@@H](Cl)C4=CC(=O)CC[C@]4(C)[C@@H]3CC[C@@]21C	96030514	DCVGANSDLNPXGO-AKHMVTBTSA-N	406.950	4.627	50	30	HJGC	
Cn1c(C(=O)N/N=C/c2ccccc2Cl)cnc1SCc1ccc(Cl)cc1	1038712	IRSBTZBZAVKOSK-AUEPDCJTSA-N	419.337	4.783	50	30	HJGC	
N#C/C(=C\c1ccc(OCc2cc(F)cc(F)c2)cc1)S(=O)(=O)c1ccccc1	1046728	KMHBAGYEUBZARP-WSDLNYQXSA-N	411.429	4.882	50	30	HJGC	
C[Si](C)(C)N[C@H](CCN([Si](C)(C)C)[Si](C)(C)C)C(=O)O[Si](C)(C)C	195777698	ILGLPGYMCFETOI-OAHLLOKOSA-N	406.868	4.520	50	30	HJGC	
CC(C)(C)[Si](C)(C)OC[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1C(=O)O	607716412	RYQCSEAAKMXENQ-MSOLQXFVSA-N	407.583	4.510	50	30	HJGC	
COC1=C(OC)C(=O)C(CCCCCCCCCCBr)=C(C)C1=O	85478759	MBHYAQKIMZZCCX-UHFFFAOYSA-N	401.341	4.865	50	30	HJGC	
CCOC(=O)/C(C#N)=C/c1ccc(N(CC)CCOC(=O)Nc2ccccc2)cc1C	33953736	ZADPHJPOPUEWIO-CAPFRKAQSA-N	421.497	4.540	50	30	HJGC	
BrCCc1ccc(Br)c(Br)c1Br	98090619	MEKQOTKEKRIAOX-UHFFFAOYSA-N	421.752	4.912	50	30	HJGC	
CC(C)(CBr)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C	203710559	JCVKPTLNWPUTJR-UHFFFAOYSA-N	405.452	4.984	50	30	HJGC	
O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1cccn1-c1ccc(F)cc1	1043809	KDZSCBHPQRPSER-UHFFFAOYSA-N	423.300	4.555	50	30	HJGC	
O=C(N/N=C/c1cc(Br)ccc1O)c1ccccc1Oc1ccccc1	3119322	LMSMSKDRWVCKIZ-LPYMAVHISA-N	411.255	4.711	50	30	HJGC	
C[S@@](=O)(=N/C=C(\C#N)C(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1	8649029	FZJNGLJSYDITGD-JRWCXLMHSA-N	413.808	4.501	50	30	HJGC	
O=C(O)c1cnc2c(SSc3cccc4cc(C(=O)O)cnc34)cccc2c1	204765142	RCYABFBTLSDRIP-UHFFFAOYSA-N	408.460	4.979	50	30	HJGC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNC(=O)c1cccc2ccccc12	1034140	LNDXKYULOHTVIR-UHFFFAOYSA-N	423.831	4.671	50	30	HJGC	
CC(C)(C)[Si](C)(C)OC[C@H]1CCCN(C(=O)OCc2ccccc2)[C@H]1C(=O)O	607716413	RYQCSEAAKMXENQ-QZTJIDSGSA-N	407.583	4.510	50	30	HJGC	
Cc1c(C)c(C)c(CSCC(=O)NNC(=O)c2ccc(Cl)cc2)c(C)c1C	2152131	FYROXETUJBSLGY-UHFFFAOYSA-N	404.963	4.577	50	30	HJGC	
Cn1nc(-c2ccc(/C=N/NC(=O)c3ccc(Cl)cc3)s2)cc1C(F)(F)F	1038574	YRCMSQOIKAEGSH-LSFURLLWSA-N	412.824	4.585	50	30	HJGC	
N#C/C(=C/c1ncc(C(F)(F)F)cc1Cl)S(=O)(=O)c1ccc(Cl)cc1	12340370	FCPMQDUVWJQENX-SDQBBNPISA-N	407.200	4.746	50	30	HJGC	
C[C@]12CC[C@@H]3[C@@H]([C@@H](CCl)CC4=CC(=O)CC[C@@]43C)[C@H]1[C@@H]1C[C@@H]1[C@@]21CCC(=O)O1	97743707	YGBFZJNESAZJNB-TWBYFVSJSA-N	402.962	4.915	50	30	HJGC	in-vitro
C=CCc1ccc(O[Si](C)(OC)Oc2ccc(CC=C)cc2OC)c(OC)c1	198035342	BLDKJISNKNLTRJ-UHFFFAOYSA-N	400.547	4.834	50	30	HJGC	
Cn1c(C(=O)N/N=C/c2ccc(Cl)cc2)cnc1SCc1ccc(Cl)cc1	1038708	YQWIMNOBFBANIY-AUEPDCJTSA-N	419.337	4.783	50	30	HJGC	
O=C(CN1c2ccccc2Sc2ccccc21)NNC(=O)Nc1cccc(Cl)c1	1034211	ITLUYDGTWIHJJC-UHFFFAOYSA-N	424.913	4.796	50	30	HJGC	
Cn1cncc1S(=O)(=O)/C(C#N)=C/c1ccccc1Sc1ccc(Cl)cc1	1037618	GSQPSOZFQZQETH-LICLKQGHSA-N	415.927	4.563	50	30	HJGC	
C[S@](=O)(=N/C=C(\C#N)C(=O)c1ccc(Cl)cc1)c1ccc(C(F)(F)F)cn1	1038605	FZJNGLJSYDITGD-VSOVPVGVSA-N	413.808	4.501	50	30	HJGC	
O=C(CNc1ccccc1)NN=Cc1ccc(SC2CCCCC2)c([N+](=O)[O-])c1	254301271	BSZPAGNGLLJQPM-UHFFFAOYSA-N	412.515	4.582	50	30	HJGC	
O=C(NNc1c(Cl)cc(Cl)cc1Cl)NC(=O)c1c(F)cccc1Cl	2161508	JSMXBTKVNQIZIR-UHFFFAOYSA-N	411.047	4.906	50	30	HJGC	
C[Si](C)(C)OC(=O)CN(C(=O)c1ccc(O[Si](C)(C)C)cc1)[Si](C)(C)C	195780332	MFCCACQGTYYMRP-UHFFFAOYSA-N	411.723	4.556	50	30	HJGC	
Cc1onc(-c2c(F)cccc2Cl)c1C(=O)NNc1c(Cl)cncc1Cl	1030875	AVRAHHGZTAYBRH-UHFFFAOYSA-N	415.639	4.901	50	30	HJGC	
CC(C)(C)c1cc(NC(=O)/C(C#N)=C/c2cccc(Cl)c2Cl)c(C(N)=O)s1	1026351	YVFHFKGHHUIBAW-YRNVUSSQSA-N	422.337	4.997	50	30	HJGC	
N#C/C(=C\c1cccc([N+](=O)[O-])c1)c1nn(-c2ccccc2)c(-n2cccc2)c1C#N	4299830	KBCQGLTULQYHQW-QGOAFFKASA-N	406.405	4.507	50	30	HJGC	
O=C(CN1c2ccccc2Sc2ccccc21)NNC(=O)Nc1ccc(Cl)cc1	1033680	SNOZNCSVKLCJLN-UHFFFAOYSA-N	424.913	4.796	50	30	HJGC	
C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CBr)CC[C@@H]12	6067553	LAKSCXFGORLJCZ-HGBUANBSSA-N	411.380	4.905	50	30	HJGC	
COc1ccc([C@@H]2C(C#N)=C(N=CN(C)C)Oc3c2ccc2ccccc32)cc1OC	254392096	PJCMZTXKUWVORF-QHCPKHFHSA-N	413.477	4.706	50	30	HJGC