smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Nc1nc(C(F)(F)F)cc(=O)n1N=Cc1cccc(Oc2ncccn2)c1	8672470	GWVFKFGLDOMNKY-UHFFFAOYSA-N	376.298	2.309	30	30	GEEC	
CCCCCCCCOCCOCCOCCOCCOCCOCCO	114751240	VVSOZSGWKFPDFX-UHFFFAOYSA-N	394.549	2.439	30	30	GEEC	in-vitro
CCOC(=O)C[N@@+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1	473245006	SEVCTUCCZYBJER-OIBXWCBGSA-N	390.500	2.390	30	30	GEEC	in-man
C[C@H](O)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	38836922	SLVCCRYLKTYUQP-DVTGEIKXSA-N	392.467	2.038	30	30	GEEC	
COC(=O)[C@H](CCOS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C	22052802	MIZRHFQHMHMZLF-AWEZNQCLSA-N	387.454	2.157	30	30	GEEC	in-vitro
Cc1ccc(OC/C(N)=N/OC(=O)CCn2cc(C(F)(F)F)ccc2=O)cc1	4394769	LPUOFVVQNPCAEU-UHFFFAOYSA-N	397.353	2.460	30	30	GEEC	
N#C/C(=N\OS(=O)(=O)c1ccc(Cl)cc1)S(=O)(=O)c1cccs1	3129113	GVAOMXDQYNJEPF-RVDMUPIBSA-N	390.851	2.418	30	30	GEEC	
CCOC(=O)NC(=O)[C@@H](C#N)C=NOCCOc1cccc(C(F)(F)F)c1	254295354	NNQDNAXLALNNHC-NSHDSACASA-N	387.314	2.499	30	30	GEEC	
Cc1ccc(S(=O)(=O)OC[C@H](O)CCNC(=O)OCc2ccccc2)cc1	114168048	LNMXMEPAJCOVSU-QGZVFWFLSA-N	393.461	2.378	30	30	GEEC	
C=CCOc1ccc(C=c2sc3nc(=O)c(-c4ccccc4)nn3c2=O)cc1	263627735	LEEPLHLDEWAFOS-UHFFFAOYSA-N	389.436	2.291	30	30	GEEC	
CCCCCCCCCCCC(=O)N(C)CC(=O)NCCS(=O)(=O)O	100302399	IYEZLDJUTMQVRC-UHFFFAOYSA-N	378.535	2.370	30	30	GEEC	
O[C@H](CO/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1)CN1CCOCC1	20223849	ONBKQGRWQDGDHL-CSLHCHJMSA-N	387.263	2.378	30	30	GEEC	
CCOC(=O)COC(=O)c1ccc(/N=N/c2c(C)c(C#N)c(=O)n(C)c2O)cc1	263583777	AAXGXZRAUBPCRJ-QURGRASLSA-N	398.375	2.406	30	30	GEEC	
CSC(=NCC(=O)N1[C@H]2C[C@@H]3CC[C@@]2(CS1(=O)=O)C3(C)C)SC	299803328	IXTNNTWFDQGMIN-PGUXBMHVSA-N	376.569	2.435	30	30	GEEC	
C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c1cccc(C)c1	1046908	MKHDFDPTASOLNI-UHFFFAOYSA-N	388.445	2.191	30	30	GEEC	
C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c1ccccc1C	1046943	KAXZPELNCBQCAD-UHFFFAOYSA-N	388.445	2.191	30	30	GEEC	
C[N+](C)(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111406184	VFXIIEQKSPWYPX-UHFFFAOYSA-N	399.299	2.428	30	30	GEEC	
CS(=O)(=O)O[C@@H]1CCC[C@@H]1N1CCC(NC(=O)OCc2ccccc2)CC1	888084769	PRKCXBDJIFMPGN-ZWKOTPCHSA-N	396.509	2.275	30	30	GEEC	
CS(=O)(=O)O[C@@H]1CCC[C@H]1N1CCC(NC(=O)OCc2ccccc2)CC1	888084767	PRKCXBDJIFMPGN-QZTJIDSGSA-N	396.509	2.275	30	30	GEEC	
CN(CCCCO)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	1845681	ZDKQQLGFDAYLPC-UHFFFAOYSA-N	385.248	2.446	30	30	GEEC	
N#Cc1c(N2C[C@@H]3CCCN[C@@H]3C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12	3827732	LZLXHGFNOWILIY-APPDUMDISA-N	396.422	2.234	30	30	GEEC	in-man
COC(=O)[C@H]1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2sccc2C1	644719	BLMPITSOBCOFNW-MIKWNVPKSA-N	378.475	2.475	30	30	GEEC	
COc1cc(OC)c(B2OC(C)(C)C(C)(C)O2)cc1B1OC(C)(C)C(C)(C)O1	2265384540	QQEYUWQPCUAREL-UHFFFAOYSA-N	390.094	2.302	30	30	GEEC	
C[C@@H](O)C(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	38836925	SLVCCRYLKTYUQP-CXSFZGCWSA-N	392.467	2.038	30	30	GEEC	
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)O	77292772	QSVBUQTYFQFEHC-AUWFFNLJSA-N	396.430	2.367	30	30	GEEC	
C/C(=N/OCC(=O)N(CCN1CCOCC1)c1ccccc1)c1ccc(N)cc1	5179098	GXFQHWMQDIDQAK-MOHJPFBDSA-N	396.491	2.375	30	30	GEEC	
NS(=O)(=O)c1ccc(N/N=C2\CSCc3ccccc32)c([N+](=O)[O-])c1	4322638	QXKJNEINGGCRRT-NBVRZTHBSA-N	378.435	2.305	30	30	GEEC	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@@]1(O)C(=O)O	2265362236	PFAGPIFFRLDBRN-AREKAKGJSA-N	378.440	2.419	30	30	GEEC	
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)O	119082222	QSVBUQTYFQFEHC-UGLYAVLUSA-N	396.430	2.367	30	30	GEEC	
C=C1C(=O)O[C@@H]2/C=C(\COC(C)=O)CC/C=C(\COC(=O)C(C)C)C[C@@H](O)[C@@H]12	109417181	ZGKLCOHEADTJRJ-MANFWZSISA-N	392.448	2.244	30	30	GEEC	
Cc1ccc(S(=O)(=O)O/N=C(\N)CC(=O)Nc2ccc(F)cc2F)cc1	4300202	BPGHGRFDGDILLL-UHFFFAOYSA-N	383.376	2.280	30	30	GEEC	
COCCOc1cc2ncnc(NC3=CC(=O)C(Cl)=CC3=O)c2cc1OC	101131177	JJWDGFHYXVCNTQ-UHFFFAOYSA-N	389.795	2.234	30	30	GEEC	
C[C@]12CC(=O)[C@@]3(F)[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]2(O)C(=O)CO	13543350	BHDHELFREODRJK-XRYUJSLGSA-N	378.440	2.082	30	30	GEEC	
CN(C)CCCNS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111413828	XMRMVBVJGSKMEN-UHFFFAOYSA-N	384.264	2.283	30	30	GEEC	
CCOC(=O)c1cc(/C(C)=N/NS(=O)(=O)c2ccc(F)c(Cl)c2)on1	1048008	XMCFCBLIIMSDPT-CAOOACKPSA-N	389.792	2.346	30	30	GEEC	
CCOC(=O)C[N@+]1(C)CC[C@@H](OC(=O)[C@](O)(c2ccccc2)C2CCCC2)C1	473245009	SEVCTUCCZYBJER-WTIAFYNJSA-N	390.500	2.390	30	30	GEEC	in-man
CC(=Nc1ccc(O)cc1)N(C)CCNS(=O)(=O)c1ccc([N+](=O)[O-])cc1	254415690	AHVWNGGKDHHKKC-UHFFFAOYSA-N	392.437	2.261	30	30	GEEC	
CCOC(=O)NC(=O)[C@H](C#N)C=NOCCOc1cccc(C(F)(F)F)c1	254295345	NNQDNAXLALNNHC-LLVKDONJSA-N	387.314	2.499	30	30	GEEC	
C#CCNS(=O)(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F	2153036	MNTDOTXFGJPYKQ-UHFFFAOYSA-N	391.289	2.480	30	30	GEEC	
CS(=O)(=O)O[C@H]1CCC[C@H]1N1CCC(NC(=O)OCc2ccccc2)CC1	888084766	PRKCXBDJIFMPGN-MSOLQXFVSA-N	396.509	2.275	30	30	GEEC	
N#Cc1ccc(S(=O)(=O)N2CCN(c3ccc(C(F)(F)F)cn3)CC2)cc1	20224060	FAPKBUXRNZMWSS-UHFFFAOYSA-N	396.394	2.483	30	30	GEEC	
CN(C)C=NC(=O)C1=NO[C@H](CNc2ncc(C(F)(F)F)cc2Cl)C1	254847262	XAMUSCJMZUYTGY-VIFPVBQESA-N	377.754	2.427	30	30	GEEC	
CC(=O)Nc1ccc(S(=O)(=O)/N=C2\NC/C(=C\CN3CCCC3)S2)cc1	33957163	CRCFLBKVITVVTN-OVCLIPMQSA-N	394.522	2.006	30	30	GEEC	
C=CCN(c1ccccc1C(=O)NCC(=O)O)S(=O)(=O)c1ccc(C)cc1	1046906	WCRQWDRWDHZXSO-UHFFFAOYSA-N	388.445	2.191	30	30	GEEC	
C=C1C(=O)[C@]23C[C@H]1CC[C@H]2[C@]1(COC3=O)[C@@H](OC(C)=O)CCC(C)(C)[C@H]1CO	15111359	RAWOPLHURKGKQI-PTMKQUBYSA-N	390.476	2.431	30	30	GEEC	biogenic,in-vitro
COC(=O)c1scc(C#N)c1N/N=C(\C#N)S(=O)(=O)c1cccs1	3083081	XRTSQEYCWCLLDE-CXUHLZMHSA-N	380.432	2.191	30	30	GEEC	
COC(=O)[C@@H]1C/C(=N\NS(=O)(=O)c2ccc(C)cc2)c2sccc2C1	644717	BLMPITSOBCOFNW-BWVAZPDUSA-N	378.475	2.475	30	30	GEEC	
COc1ccc(N/N=C(\C#N)C(=O)NCCc2ccc(OC)c(OC)c2)cc1	1045602	MZHYRLIRVCXZEN-JJIBRWJFSA-N	382.420	2.363	30	30	GEEC	
CS(=O)(=O)O[C@H]1CCC[C@@H]1N1CCC(NC(=O)OCc2ccccc2)CC1	888084768	PRKCXBDJIFMPGN-ROUUACIJSA-N	396.509	2.275	30	30	GEEC	
Cc1ccc(S(=O)(=O)OC[C@@H](O)CCNC(=O)OCc2ccccc2)cc1	114168047	LNMXMEPAJCOVSU-KRWDZBQOSA-N	393.461	2.378	30	30	GEEC	
C=C(C)C(=O)OC/C1=C/CC/C(COC(C)=O)=C\[C@H]2OC(=O)C(=C)[C@@H]2[C@H](O)C1	85927737	QZSVNNCXCGAUDT-VFVGLHNTSA-N	390.432	2.164	30	30	GEEC	
CCCCCCCCCCCCNCCNCCN[C@@H](CC(N)=O)C(=O)O	103821865	QLXILPUJFJMPMU-SFHVURJKSA-N	386.581	2.005	30	30	GEEC	
N#Cc1cnn(C(=O)c2cnn(-c3ccc([N+](=O)[O-])cc3)c2C(F)(F)F)c1N	1027806	NYSMPWGBMVJQJN-UHFFFAOYSA-N	391.269	2.138	30	30	GEEC	
C=C[C@@]1(C)CC(=O)[C@H]2[C@](C)(O1)[C@@H](OC(C)=O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	3871320	SUZLHDUTVMZSEV-RGKAEVKMSA-N	394.508	2.405	30	30	GEEC	
O[C@@H](CO/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1)CN1CCOCC1	20223847	ONBKQGRWQDGDHL-AVVUEXNVSA-N	387.263	2.378	30	30	GEEC	
CCOC(=O)C(C)(Sc1nc(N)c(C#N)c(SC)c1C#N)C(=O)OCC	20458721	QHNBTZSGXOPUDV-UHFFFAOYSA-N	394.478	2.106	30	30	GEEC	
O=S(=O)(N=C1NCCCN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1	1048291	OXLFDFUUHSLZKF-UHFFFAOYSA-N	375.294	2.352	30	30	GEEC	
Cc1ccc(S(=O)(=O)O[C@@H]2C[C@@H](C(=O)O)N(C(=O)OC(C)(C)C)C2)cc1	39294050	BWMXTCRKGOQHCO-OCCSQVGLSA-N	385.438	2.163	30	30	GEEC	
COc1cc(/C=N/NC(=S)Nc2ccc(F)cc2)ccc1OS(C)(=O)=O	3131709	PDCCWTZTFJXSDQ-VCHYOVAHSA-N	397.453	2.493	30	30	GEEC	
CN(C)C=NC(=O)C1=NO[C@@H](CNc2ncc(C(F)(F)F)cc2Cl)C1	254847260	XAMUSCJMZUYTGY-SECBINFHSA-N	377.754	2.427	30	30	GEEC	
CCN(CC(=O)O)S(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F	111406910	PAOHBPWWJXVFBM-UHFFFAOYSA-N	385.204	2.148	30	30	GEEC	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)O	642772128	PFAGPIFFRLDBRN-USTHYTETSA-N	378.440	2.419	30	30	GEEC	
CN(C)C=Nc1nc(N2CCN(c3cccc(Cl)n3)CC2)c(C#N)cc1C#N	254608218	PXDVWTISVGJVQN-UHFFFAOYSA-N	394.870	2.421	30	30	GEEC	
Cc1cc(/C(N)=N/OC(=O)C(C)(C)C)cc(/C(N)=N/OC(=O)C(C)(C)C)c1	4390230	OBPRSMASZKCBNO-UHFFFAOYSA-N	376.457	2.414	30	30	GEEC	
C[C@H]1C[C@@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]3(F)[C@@H](O)C[C@]2(C)[C@]1(O)C(=O)CO	96030305	YYZXYYHUGHQGHI-SXTIVAHWSA-N	394.483	2.120	30	30	GEEC	in-vitro
C=CCN1C(=O)/C(=C2\SC(SCCC(=O)O)=NN2C)SC1=S	38611857	BWPACKUSUFELQM-CSKARUKUSA-N	375.522	2.359	30	30	GEEC	
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@]3(F)[C@H](O)C[C@]2(C)[C@@]1(O)C(=O)O	2265362237	PFAGPIFFRLDBRN-YWCWQRPFSA-N	378.440	2.419	30	30	GEEC