smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCCC#Cc1cncc(C(=O)NNC(=O)Nc2ccc(OC(F)(F)F)cc2)c1	95660914	JMWAQXIQFVWDAM-UHFFFAOYSA-N	448.445	4.769	50	30	IJGC	
O=C1OC2(c3ccc(O)cc3Oc3cc(O)ccc32)c2cc(CBr)ccc21	34232674	RHFMMLOKHZFDBD-UHFFFAOYSA-N	425.234	4.561	50	30	IJGC	
CC(C)(C)c1cc(C(=O)NNc2ccc(OC(F)(F)F)cc2)n(Cc2ccccc2)n1	1032905	CZGNZQDWNZLUKG-UHFFFAOYSA-N	432.446	4.884	50	30	IJGC	
COC(=O)c1ccc2c(c1)C(C)(C)/C(=C\C=C(/C#N)C(=O)OCCCc1ccccc1)N2C	111414657	PTQRSTLQMHJFDC-VIAAJXJMSA-N	444.531	4.710	50	30	IJGC	
COc1ccc(C=O)c2c1O[C@@H]1[C@@H](O[Si](C)(C)C(C)(C)C)CC=C[C@]21CCOC(C)=O	2265351473	BEJCXXYVSSVSOQ-KWOQKUFVSA-N	446.616	4.810	50	30	IJGC	
O=C(N/N=C/c1ccc(C(F)(F)F)cc1)c1cn2cc(C(F)(F)F)cc(Cl)c2n1	8648795	SRTOHHPJSFJATO-KXEZBXAJSA-N	434.727	4.789	50	30	IJGC	
O=C(NNC(=O)c1ccc(Cl)cc1)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1	3138732	FDJBALFKQREIIL-UHFFFAOYSA-N	425.716	4.844	50	30	IJGC	
O=P(OC[C@H](Cl)CCl)(OC(CCl)CCl)OC(CCl)CCl	1843559	PLUXGFREPRMQHY-SSDOTTSWSA-N	430.907	4.683	50	30	IJGC	
O=C(c1ccccc1)c1cc(Cl)ccc1N(CC(F)(F)F)C(=O)CBr	31331430	YOHLFPANLAUXOX-UHFFFAOYSA-N	434.639	4.861	50	30	IJGC	
Cc1ccc(C=NNC(=O)c2cc(OCC(F)(F)F)ccc2OCC(F)(F)F)cc1	8763037	MMFWIHFLMLZMAQ-UHFFFAOYSA-N	434.336	4.641	50	30	IJGC	aggregator
Cc1ccc2c(c1)C(=NOC(=O)CCCCl)C(=O)N2Cc1cccc(C(F)(F)F)c1	254670021	NWIXDIFDWBXSMW-UHFFFAOYSA-N	438.833	4.827	50	30	IJGC	
Cc1nn(-c2ccccc2)cc1/C=N/NC(=O)CN1c2ccccc2Sc2ccccc21	1034725	NOVQJJPFPHWIAT-CVKSISIWSA-N	439.544	4.934	50	30	IJGC	
Cc1noc(-c2ccc(C(F)(F)F)cc2)c1C(=O)NNC(=O)Nc1ccc(Cl)cc1	1047519	HYIFSCFFWMZFCJ-UHFFFAOYSA-N	438.793	4.789	50	30	IJGC	
O=P(OC[C@@H](Cl)CCl)(OC(CCl)CCl)OC(CCl)CCl	1843560	PLUXGFREPRMQHY-ZETCQYMHSA-N	430.907	4.683	50	30	IJGC	
O=C(OC[C@@H]1CO[C@@](CBr)(c2c(Cl)cccc2Cl)O1)c1ccccc1	21302808	QIPVIAGUQMEWRE-FZKQIMNGSA-N	446.124	4.814	50	30	IJGC	
F[C@@H](OC(F)(F)C(F)(F)[C@H](CI)C(F)(F)F)C(F)(F)F	100044472	GXDRJQCAQULYJE-HRFVKAFMSA-N	439.990	4.703	50	30	IJGC	in-vitro
O=C(Oc1ccc([N+](=O)[O-])cc1)N1CCCN(c2nc3ccc(Cl)cc3s2)CC1	1048398	IGUGALJSDNAUSV-UHFFFAOYSA-N	432.889	4.569	50	30	IJGC	
F[C@H](OC(F)(F)C(F)(F)[C@H](CI)C(F)(F)F)C(F)(F)F	100044478	GXDRJQCAQULYJE-STHAYSLISA-N	439.990	4.703	50	30	IJGC	in-vitro
CCCc1cc(=O)oc2cc(OCC(=O)N/N=C/c3c(Cl)cccc3Cl)ccc12	8648155	OTWRCTKQWIREJF-BHGWPJFGSA-N	433.291	4.581	50	30	IJGC	
C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C)[C@H](C=O)O[Si](C)(C)C	197185243	DWTGGLMCGFIELV-GVDBMIGSSA-N	438.862	4.697	50	30	IJGC	
COc1ccc(NC(=S)NNC(=O)c2ccc(-c3ccc(Cl)cc3)s2)c(OC)c1	1040395	NILWZJZRFUBACL-UHFFFAOYSA-N	447.969	4.717	50	30	IJGC	
Cc1c(S(=O)(=O)c2ccc(Cl)cc2)csc1C(=O)NNc1cccc(Cl)c1	1032885	WJCQHSJDZSYKML-UHFFFAOYSA-N	441.361	4.953	50	30	IJGC	
C[C@]12CC[C@@H]3c4ccc(O)c(Br)c4CC[C@H]3[C@@H]1C[C@@H](Br)C2=O	22056940	WALNGSHUZXVAOU-BUSPIDHKSA-N	428.164	4.953	50	30	IJGC	in-vitro
Cc1ccc2c(c1)C(=NOC(=O)C(Cl)Cl)C(=O)N2Cc1cccc(C(F)(F)F)c1	254819332	HXWMDOHIDHFTAG-UHFFFAOYSA-N	445.224	4.612	50	30	IJGC	
CCCN(CCC)C(=O)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1C2=C(C#N)C#N	3137971	ZZRNLZBYRRZEFP-UHFFFAOYSA-N	445.435	4.595	50	30	IJGC	
CN(C(=O)OCc1ccccc1)N(Cc1ccc(C(=O)O)cc1)C(=O)OCc1ccccc1	35567268	SQVPOIYOTJPEAF-UHFFFAOYSA-N	448.475	4.707	50	30	IJGC	
COc1cccc(/C=N/NC(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1OC	1043838	XLQGQCROKLHUOM-YCPBAFNGSA-N	435.324	4.897	50	30	IJGC	
N#CC(/N=C\c1ccc(Cl)cc1)=C(\C#N)NC(=O)Nc1ccc(OC(F)(F)F)cc1	8618074	PAMAMOBIHBGHGA-PQGAIXCXSA-N	433.777	4.738	50	30	IJGC	
O=C(N/N=C/c1ccc(Cl)cc1Cl)/C(=C/c1cccs1)NC(=O)c1ccccc1	8637017	FLOGWQKFERMLIW-BCFQCKSHSA-N	444.343	4.976	50	30	IJGC	
COc1cc([C@@H]2C(C#N)=C(N=CN(C)C)Oc3c2ccc2ccccc32)cc(OC)c1OC	254590386	RXVPRBVLXUIOGX-QHCPKHFHSA-N	443.503	4.715	50	30	IJGC	
F[C@H](OC(F)(F)C(F)(F)[C@@H](CI)C(F)(F)F)C(F)(F)F	100044482	GXDRJQCAQULYJE-PWNYCUMCSA-N	439.990	4.703	50	30	IJGC	in-vitro
CCCc1cc(=O)oc2cc(O[C@@H](C)C(=O)N/N=C/c3c(Cl)cccc3Cl)ccc12	8648156	CSZXCJDXOWLCJS-XIXVAHAYSA-N	447.318	4.970	50	30	IJGC	
COc1cc(/C=N/NC(=O)CSCc2c(C)c(C)c(C)c(C)c2C)cc(OC)c1OC	1045592	FLYRPJPTBXQZQK-OPEKNORGSA-N	444.597	4.638	50	30	IJGC	
COc1cc(C=C(C#N)C(=O)Nc2ccccc2C(F)(F)F)cc(Br)c1O	2265321744	YLZNJJJNEPLHOD-UHFFFAOYSA-N	441.203	4.728	50	30	IJGC	
CC(=NNC(=O)c1ccc(CSc2nc(C)cc(C)n2)cc1)c1ccc(C)c([N+](=O)[O-])c1	886005252	YZJMPQUPQFMWGC-UHFFFAOYSA-N	449.536	4.756	50	30	IJGC	
O=C(NNC(=S)Nc1ccc(Cl)c(Cl)c1)c1cccnc1Oc1ccccc1	8626506	OXBXCEUGBABUMS-UHFFFAOYSA-N	433.320	4.812	50	30	IJGC	
COc1cccc(-c2n[nH]cc2C=NNC(=O)c2sccc2OCc2ccc(C)cc2)c1	254876384	WRZBVPSODIQDLN-UHFFFAOYSA-N	446.532	4.798	50	30	IJGC	
CCOC(=O)C12CC(CI)(C1)O[C@H]2c1ccc(Cl)c(Cl)c1	2265385695	FJKJKRGFDWEDSF-GRTSSRMGSA-N	441.092	4.582	50	30	IJGC	
O=C(N/N=C/c1ccc(Cl)cc1)/C(=C/c1ccccc1Cl)NC(=O)c1ccccc1	12340814	LCYJZOHDVNHRPV-IKCALLGASA-N	438.314	4.915	50	30	IJGC	
C[Si](C)(C)OC[C@@H](O[Si](C)(C)C)[C@@H](O[Si](C)(C)C)[C@H](C=O)O[Si](C)(C)C	197187052	DWTGGLMCGFIELV-BBWFWOEESA-N	438.862	4.697	50	30	IJGC	
Cc1onc(-c2ccccc2)c1NC(=O)NN(C)c1ccc(C(F)(F)F)cc1[N+](=O)[O-]	8616864	NDEPGGZZLQQRDV-UHFFFAOYSA-N	435.362	4.750	50	30	IJGC	
C[C@H]1CCc2c(sc3ncnc(SCC(=O)N/N=C/c4ccc(Cl)cc4)c23)C1	8636897	WZYXRYRAESHRIT-CCIGYEQYSA-N	430.986	4.712	50	30	IJGC	
O=C(NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)NC(=O)c1ccccc1Cl	2144378	KBUCBZIFQKQFRE-UHFFFAOYSA-N	425.716	4.844	50	30	IJGC	
Cc1ccc(S(=O)(=O)O[C@H]2CCC=C(CCN(C)C(=O)OC(C)(C)C)[C@@H]2Cl)cc1	2265351456	AOOCSWBKQKBXPS-OALUTQOASA-N	443.993	4.654	50	30	IJGC	
Cc1cc(-c2ccc([C@H]3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc2)cnc1F	2048464851	QYTOMCGQPLOOOC-FQEVSTJZSA-N	425.419	4.521	50	30	IJGC	
O=C(CN1c2ccccc2Sc2ccccc21)NNC(=S)Nc1ccc(Cl)cc1	1033669	RMZLLZURRAHJBY-UHFFFAOYSA-N	440.981	4.961	50	30	IJGC	
Cc1cc(-c2ccc([C@@H]3C(C#N)=C(N)Oc4c3c(=O)oc3ccccc43)cc2)cnc1F	2048464852	QYTOMCGQPLOOOC-HXUWFJFHSA-N	425.419	4.521	50	30	IJGC	
C[Si](C)(C)OC(=O)/C(O[Si](C)(C)C)=C(/O[Si](C)(C)C)C(=O)O[Si](C)(C)C	195808389	XTEAJAPBVVDCFM-YPKPFQOOSA-N	436.802	4.657	50	30	IJGC	
O=C(CCl)O/N=C1/C(=O)N(Cc2ccc(Cl)c(Cl)c2)c2ccc(Cl)cc21	33337157	RVKASSIILVXNFJ-CJLVFECKSA-N	432.090	4.680	50	30	IJGC	
COc1cc([C@H]2C(C#N)=C(N=CN(C)C)Oc3c2ccc2ccccc32)cc(OC)c1OC	254590385	RXVPRBVLXUIOGX-HSZRJFAPSA-N	443.503	4.715	50	30	IJGC	
CC(C)(C)c1cc2nc(C(F)(F)F)cc(NNC(=O)Nc3ccc(Cl)cc3)n2n1	1039367	AMANBLSBBYENNH-UHFFFAOYSA-N	426.830	4.848	50	30	IJGC	
Cc1ccc(C)n1-c1sc2c(c1C(=O)NNC(=O)c1ccc(Cl)cc1)CCCC2	1027608	WDRITDXRFCWVHV-UHFFFAOYSA-N	427.957	4.763	50	30	IJGC	
Cc1cc(C)c2c(N)c(C(=O)N/N=C/c3ccc(OCc4ccccc4)cc3)sc2n1	8637263	LLWKJHOPOPAVHR-LGJNPRDNSA-N	430.533	4.838	50	30	IJGC	
CCCc1cc(=O)oc2cc(O[C@H](C)C(=O)N/N=C/c3c(Cl)cccc3Cl)ccc12	8648157	CSZXCJDXOWLCJS-CJCQAYSXSA-N	447.318	4.970	50	30	IJGC	
Cc1ncsc1CCOC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1	145873501	SXHOZMKCSIRFRM-UHFFFAOYSA-N	446.532	4.531	50	30	IJGC	
COc1ccc(-c2nc3c(OC)cccc3c(=O)n2-c2ccc(OCCCl)cc2)cc1	34752993	BJUMSZCNZOQBNM-UHFFFAOYSA-N	436.895	4.688	50	30	IJGC	
C[C@@H]1CCc2c(sc3ncnc(SCC(=O)N/N=C/c4ccc(Cl)cc4)c23)C1	8636896	WZYXRYRAESHRIT-HCEWCIACSA-N	430.986	4.712	50	30	IJGC	
F[C@@H](OC(F)(F)C(F)(F)[C@@H](CI)C(F)(F)F)C(F)(F)F	100044474	GXDRJQCAQULYJE-GBXIJSLDSA-N	439.990	4.703	50	30	IJGC	in-vitro
O=C(CSCc1nc(-c2ccccc2)cs1)NNC(=O)Nc1ccc(Cl)cc1	2142364	ZIONTCXXWPGXIW-UHFFFAOYSA-N	432.958	4.550	50	30	IJGC	
O=C(CNc1ccccc1)NN=Cc1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1	254631712	PPUTTYGJWPCBLI-UHFFFAOYSA-N	440.912	4.962	50	30	IJGC	
CCOC(=O)C12CC(CI)(C1)O[C@@H]2c1ccc(Cl)c(Cl)c1	2265385696	FJKJKRGFDWEDSF-LRVUVFPRSA-N	441.092	4.582	50	30	IJGC	
O=C(CSCc1nc(-c2ccccc2)cs1)NNC(=S)Nc1ccc(Cl)cc1	8648411	NRPQJPOAKHMARR-UHFFFAOYSA-N	449.026	4.715	50	30	IJGC	
CC(=O)N(/N=C/c1ccc(Cl)cc1)C1=NN(C(C)=O)[C@@H](c2ccc(Cl)cc2)S1	2144361	SOCPILHROBFYQC-NMONLQQWSA-N	435.336	4.741	50	30	IJGC	
Cn1nc(C(F)(F)F)c(C=NOC(=O)CCl)c1SCc1ccc(Cl)cc1	725274105	IVCWIAMCMWAHHR-UHFFFAOYSA-N	426.247	4.501	50	30	IJGC	
BrCCOc1c(Br)cc(Br)cc1Br	20518938	SSZHXDAHYXHGQY-UHFFFAOYSA-N	437.751	4.748	50	30	IJGC	
Cc1cc(C)n(-c2ccc(-n3cccc3/C=C(/C#N)S(=O)(=O)c3ccccc3)cc2)n1	100298200	UTDDRNJCOQRWPU-JLPGSUDCSA-N	428.517	4.618	50	30	IJGC	
CCOCCN(Cc1ccc(Oc2ccc([N+](=O)[O-])cc2)cc1)C(=O)C(Cl)Cl	2019951	QTRALMGDQMIVFF-UHFFFAOYSA-N	427.284	4.556	50	30	IJGC	in-man
Cc1ccc(C(=O)Oc2ccc(N(CCBr)CCBr)cc2)cc1	95719662	HETTWOPRDUZXMX-UHFFFAOYSA-N	441.163	4.810	50	30	IJGC	
Cc1c(CC(=O)NNC(=O)c2ccc(C(F)(F)F)cc2)sc2ccc(Cl)cc12	1040554	NCNPDWBDKZVMKB-UHFFFAOYSA-N	426.847	4.886	50	30	IJGC	
CC(=O)N(/N=C/c1ccc(Cl)cc1)C1=NN(C(C)=O)[C@H](c2ccc(Cl)cc2)S1	2144364	SOCPILHROBFYQC-QPHXDFOYSA-N	435.336	4.741	50	30	IJGC