smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(C)(COP(=O)(O)O)[C@@H](O)/C(O)=N/CC/C(O)=N/CCS	12495122	JDMUPRLRUUMCTL-VIFPVBQESA-N	358.353	0.716	30	30	FCEC	endogenous,in-man
C=CCN1CCC[C@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	33604850	ATWRULNJQZBWNF-LBPRGKRZSA-N	353.444	0.723	30	30	FCEC	
CS(=O)(=O)OCC(COS(C)(=O)=O)(C1CCCCC1)[N+](=O)[O-]	2559259	GOPVMWXFIVGDQI-UHFFFAOYSA-N	359.422	0.535	30	30	FCEC	
COC(=O)CC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON1C(=O)CCC1=O	2265352354	SNNYYYZBBCUZLA-SECBINFHSA-N	358.347	0.440	30	30	FCEC	
CC(=O)O[C@H]1[C@H](OC(C)=O)CO[C@@](Br)(C#N)[C@@H]1OC(C)=O	196572965	PWDCJWOBYXDRAR-KXNHARMFSA-N	364.148	0.426	30	30	FCEC	
Cc1nn(-c2ccccc2)nc1C(=O)ON1C(=O)[C@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	102931968	OTWOBXFZDAYTKV-MQYQWHSLSA-N	366.333	0.586	30	30	FCEC	
CN1C(=O)/C(=C\Nc2ccc(F)cc2)C(=O)c2c1n(C)c(=O)n(C)c2=O	100293031	VURLWPACPZOXNU-FLIBITNWSA-N	358.329	0.378	30	30	FCEC	
CCCCCCCCCCCCNC(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	100069796	WUTZOLDBWJNAMI-WCXIOVBPSA-N	363.495	0.459	30	30	FCEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@]3(CO)OC(C)(C)O[C@H]3[C@H]2O)cc1	90697552	BPANMSDDTZZEDD-YXWQFLTLSA-N	374.411	0.300	30	30	FCEC	
CN1C(=O)/C(=C\Nc2ccc(Cl)cc2)C(=O)c2c1n(C)c(=O)n(C)c2=O	100293137	DLVHJVCDJYSSQZ-FLIBITNWSA-N	374.784	0.893	30	30	FCEC	
CC(=O)N1CC(=O)NC(=Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)C1=O	2265272070	TUMVVHGMRHCOCY-UHFFFAOYSA-N	370.214	0.832	30	30	FCEC	
CC1=CCC[C@@H]2[C@]1(C)C(=O)[C@H](O)[C@H](C)[C@]2(C)C[C@H](O)[C@@]1([C@@H](O)CO)CO1	257510311	PDPQILPMCDOHDB-UIAQZFASSA-N	368.470	0.808	30	30	FCEC	
C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2)[C@H]1NC(C)=O	44960122	RRZBCUVUJQCHIM-DUQPFJRNSA-N	351.399	0.357	30	30	FCEC	in-vitro
C[C@]12CC(=O)[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1C[C@H](O)[C@@]2(O)C(=O)CO	96030933	QUDYJOZZUZDXCV-HRLDUZBASA-N	374.433	0.737	30	30	FCEC	in-vitro
CC(C)(C)OC(=O)NCCOCCOCC(=O)ON1C(=O)CCC1=O	725239638	ZQJVJINORRTODI-UHFFFAOYSA-N	360.363	0.152	30	30	FCEC	
O=S(=O)(N(CCO)CCO)C(F)(F)C(F)(F)C(F)(F)C(F)F	111901163	QUQDQNCPLSSGOU-UHFFFAOYSA-N	369.230	0.731	30	30	FCEC	
O=C(CS)OCCCC[C@@H](COC(=O)CS)OC(=O)CS	4501348	STZADTBFGAIACP-VIFPVBQESA-N	356.487	0.944	30	30	FCEC	
C1C[C@H](CN(C[C@@H]2CO2)C[C@@H]2CO2)C[C@H](CN(C[C@H]2CO2)C[C@H]2CO2)C1	255975694	HASUCEDGKYJBDC-LVLYPZIPSA-N	366.502	0.992	30	30	FCEC	
C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](OCc2ccccc2)[C@@H]1NC(C)=O	35636263	RRZBCUVUJQCHIM-CWQOZTLDSA-N	351.399	0.357	30	30	FCEC	
CC1=CCC[C@@H]2[C@]1(C)C(=O)[C@H](O)[C@H](C)[C@]2(C)C[C@H](O)[C@@]1([C@H](O)CO)CO1	257510308	PDPQILPMCDOHDB-IUFFQSLWSA-N	368.470	0.808	30	30	FCEC	
CCCS(=O)(=O)C/C(N)=N/OS(=O)(=O)c1ccc(F)cc1F	4344871	JMWBEANCJBTYGR-UHFFFAOYSA-N	356.372	0.767	30	30	FCEC	
O=C1[C@H]2O[C@H]2C2(Oc3cccc4cccc(c34)O2)[C@@]23O[C@@]12[C@@H](O)C=CC3=O	3932031	HYDQYYPALJMCCU-MUKCLNALSA-N	364.309	0.665	30	30	FCEC	
C1C[C@H](CN(C[C@@H]2CO2)C[C@@H]2CO2)C[C@H](CN(C[C@H]2CO2)C[C@@H]2CO2)C1	255975695	HASUCEDGKYJBDC-WMDIELAYSA-N	366.502	0.992	30	30	FCEC	
C=C1C(=O)[C@]23C[C@H]1C[C@@H](O)[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	95910859	HLVWYILWVYNUAJ-LBQBBFOZSA-N	364.438	0.376	30	30	FCEC	biogenic,in-vitro
C=C1C[C@H](OC(=O)[C@]2(C)CO2)[C@H]2C(=C)C(=O)O[C@@H]2[C@@H]2[C@H]1C[C@H](O)[C@]21CO1	34302824	HQZJODBJOBTCPI-BQPPTCRNSA-N	362.378	0.511	30	30	FCEC	
O=C(O)CCNC(=O)c1ccc(NN=C2C=CC(=O)C(C(=O)O)=C2)cc1	263590312	KONZVQJABTUMFX-UHFFFAOYSA-N	357.322	0.809	30	30	FCEC	
O=C(CS)OCCCC[C@H](COC(=O)CS)OC(=O)CS	4501349	STZADTBFGAIACP-SECBINFHSA-N	356.487	0.944	30	30	FCEC	
Cc1nn(-c2ccccc2)nc1C(=O)ON1C(=O)[C@@H]2[C@H]3C=C[C@@H](O3)[C@@H]2C1=O	102931971	OTWOBXFZDAYTKV-SYQHCUMBSA-N	366.333	0.586	30	30	FCEC	
N#Cc1cc(C(=O)ON2C(=O)CCC2=O)ccc1C1=CN2C=CCN2N1	504018406	OQVREQUTLBMBNF-UHFFFAOYSA-N	351.322	0.642	30	30	FCEC	
C=CCN1CCC[C@@H]1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC	33604851	ATWRULNJQZBWNF-GFCCVEGCSA-N	353.444	0.723	30	30	FCEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@]3(CO)OC(C)(C)O[C@@H]3[C@@H]2O)cc1	38600336	BPANMSDDTZZEDD-NHIYQJMISA-N	374.411	0.300	30	30	FCEC	in-vitro
NC(=O)C1=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4C[C@H]3C[C@H]2CC1=O	199033052	NBRQRXRBIHVLGI-OWXODZSWSA-N	371.345	0.424	30	30	FCEC	
CC1=CCC[C@@H]2[C@]1(C)C(=O)[C@H](O)[C@H](C)[C@]2(C)C[C@H](O)[C@]1([C@H](O)CO)CO1	257510309	PDPQILPMCDOHDB-QEFOUMPVSA-N	368.470	0.808	30	30	FCEC	
C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](OCc2ccccc2)[C@H]1NC(C)=O	575169836	RRZBCUVUJQCHIM-HSFUPAIVSA-N	351.399	0.357	30	30	FCEC	
CC1=CCC[C@@H]2[C@]1(C)C(=O)[C@H](O)[C@H](C)[C@]2(C)C[C@H](O)[C@]1([C@@H](O)CO)CO1	257510310	PDPQILPMCDOHDB-TWIZWFMZSA-N	368.470	0.808	30	30	FCEC	
CCCOCCOCCOCCOCCC(=O)ON1C(=O)CCC1=O	888086805	OQHKOTXMMAZAPD-UHFFFAOYSA-N	361.391	0.460	30	30	FCEC	
Cc1nn(-c2ccccc2)nc1C(=O)ON1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2O1	102931974	OTWOBXFZDAYTKV-AAVRWANBSA-N	366.333	0.586	30	30	FCEC	
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@]3(CO)OC(C)(C)O[C@@H]3[C@H]2O)cc1	38600332	BPANMSDDTZZEDD-AYDFFVQHSA-N	374.411	0.300	30	30	FCEC	in-vitro
O=C1C=C[C@H](O)[C@@]23O[C@@]12C1(Oc2cccc4cccc(c24)O1)[C@@H]1O[C@@H]1[C@@H]3O	26577808	AUWGMDYISSBOED-CCNMWVGKSA-N	366.325	0.457	30	30	FCEC	
Cc1ccc(NC(=NO)c2nonc2NCCNS(N)(=O)=O)cc1C	575440227	FHZRKBGJXKRSOD-UHFFFAOYSA-N	369.407	0.139	30	30	FCEC	
N/C(=N\NS(=O)(=O)c1ccccc1OC(F)(F)F)c1cnccn1	4394859	BBWQNCFKLHLKMV-UHFFFAOYSA-N	361.305	0.974	30	30	FCEC	
C=CCO[C@@H]1O[C@H](CO)[C@@H](O)[C@@H](OCc2ccccc2)[C@@H]1NC(C)=O	105428366	RRZBCUVUJQCHIM-MDMSPXHWSA-N	351.399	0.357	30	30	FCEC	
NC(N)=Nc1ncc(Cl)c2ccc(S(=O)(=O)N3CCOCC3)cc12	14960720	WHNODKWPFVCUOC-UHFFFAOYSA-N	369.834	0.814	30	30	FCEC