smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
C[S@@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4097574	GMMLNKINDDUDCF-CHWVLRCNSA-N	437.514	-1.799	30	50	IAEA	endogenous,in-man
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(CO)OC[C@]13[C@H]2[C@@H](O)[C@@H]4O	1772820481	QXKKRGMRXXMDDP-GBZBHSEOSA-N	426.418	-2.981	30	50	IAEA	
C=CCOC[C@H](O)COC[C@H]1O[C@H](O[C@H]2[C@H]3OC[C@H]2O[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	1857777544	MGEVYEHKHVEOKL-XWMIDODNSA-N	438.426	-3.764	30	50	IAEA	
C[C@H]1[C@H](NC(=O)C(=NOC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O	252430978	WZPBZJONDBGPKJ-FSPLSTOPSA-N	435.440	-1.173	30	50	IAEA	
O=C(CCOCCOCCOCCOCCN1C(=O)C=CC1=O)ON1C(=O)CCC1=O	100008579	TUPOSLKVPPFQGR-UHFFFAOYSA-N	442.421	-1.025	30	50	IAEA	in-vitro
C[C@@H]1[C@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O	3830263	WZPBZJONDBGPKJ-HMTIBFNOSA-N	435.440	-1.173	30	50	IAEA	in-vitro
Nc1ncnc2c1ncn2[C@@H](C=O)O[C@@H](C=O)CO[P@@](=O)(O)OP(=O)(O)O	25761391	NVPIJHRHNNQNDN-NKWVEPMBSA-N	425.187	-1.084	30	50	IAEA	
O=C(CC(=O)[C@@H](O)[C@H](O)C(=O)CC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	253532919	FWHVOHAWGMZTSW-HZPDHXFCSA-N	428.306	-3.159	30	50	IAEA	
C=CCOC[C@@H](O)COC[C@H]1O[C@H](O[C@H]2[C@H]3OC[C@H]2O[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	1857777541	MGEVYEHKHVEOKL-CTWDCVJGSA-N	438.426	-3.764	30	50	IAEA	
C=CCOC[C@H](O)COC[C@H]1O[C@H](O[C@H]2[C@H]3OC[C@H]2O[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	1857777543	MGEVYEHKHVEOKL-JWCWCGKOSA-N	438.426	-3.764	30	50	IAEA	
O=C(CC(=O)[C@H](O)[C@@H](O)C(=O)CC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	253532918	FWHVOHAWGMZTSW-HOTGVXAUSA-N	428.306	-3.159	30	50	IAEA	
C[C@H]1[C@H](NC(=O)/C(=N\OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O	3830264	WZPBZJONDBGPKJ-VEHQQRBSSA-N	435.440	-1.173	30	50	IAEA	biogenic,fda
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@H]21	253388144	ZOSHTZVEWUAHLQ-HXXZSOQJSA-N	444.440	-1.131	30	50	IAEA	
O=C(CCN1C(=O)C=CC1=O)NCCOCCOCCC(=O)ON1C(=O)CCC1=O	103690404	TZPDZOJURBVWHS-UHFFFAOYSA-N	425.394	-1.552	30	50	IAEA	in-vitro
C=CCOC[C@H](O)COC[C@@H]1O[C@H](O[C@H]2[C@H]3OC[C@H]2O[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	256108205	MGEVYEHKHVEOKL-KJXYYIMSSA-N	438.426	-3.764	30	50	IAEA	
C[C@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O	16958002	WZPBZJONDBGPKJ-KPQXRDCZSA-N	435.440	-1.173	30	50	IAEA	in-vitro
C[S@](=O)CCCC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	4097575	GMMLNKINDDUDCF-JRWRFYLSSA-N	437.514	-1.799	30	50	IAEA	endogenous,in-man
OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	245227095	ZLRJIWCKOYOIAS-MCSXDFLUSA-N	443.461	-3.622	30	50	IAEA	
C=CCOC[C@@H](O)COC[C@H]1O[C@H](O[C@H]2[C@H]3OC[C@H]2O[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	1857777542	MGEVYEHKHVEOKL-HFLGELRGSA-N	438.426	-3.764	30	50	IAEA	
C=CCOC[C@@H](O)COC[C@@H]1O[C@H](O[C@H]2[C@H]3OC[C@H]2O[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	256108198	MGEVYEHKHVEOKL-BPEUBGJSSA-N	438.426	-3.764	30	50	IAEA	
C#CCNC(=O)CC(=O)N1CCC(=O)NCCN(c2nc(O)c3cnn(C)c3n2)CC1	952880091	MTAAVSXBIATFAX-UHFFFAOYSA-N	428.453	-1.637	30	50	IAEA	
O=C(CC(=O)[C@@H](O)[C@@H](O)C(=O)CC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	253532920	FWHVOHAWGMZTSW-IYBDPMFKSA-N	428.306	-3.159	30	50	IAEA	
O=C(OCCS(=O)(=O)CCOC(=O)ON1C(=O)CCC1=O)ON1C(=O)CCC1=O	72399478	XUDGDVPXDYGCTG-UHFFFAOYSA-N	436.351	-1.164	30	50	IAEA	in-vitro
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@H]21	253388143	ZOSHTZVEWUAHLQ-FTMUNVGNSA-N	444.440	-1.131	30	50	IAEA	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1C[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(CO)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O	70457347	QXKKRGMRXXMDDP-JVDXBALSSA-N	426.418	-2.981	30	50	IAEA	biogenic,in-vitro
CC(C)C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O	34871750	JQESMPDJSXFGSA-BFHYXJOUSA-N	440.549	-2.509	30	50	IAEA	
O=S(=O)(O)O/N=C(/Cc1ccc(O)cc1)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	30160187	WWBNBPSEKLOHJU-RFEZBLSLSA-N	425.437	-1.399	30	50	IAEA	endogenous,in-man
C=CCOC[C@@H](O)COC[C@@H]1O[C@H](O[C@H]2[C@H]3OC[C@H]2O[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	256108202	MGEVYEHKHVEOKL-DCGIXINESA-N	438.426	-3.764	30	50	IAEA	
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21	253388145	ZOSHTZVEWUAHLQ-ZKJJHSJMSA-N	444.440	-1.131	30	50	IAEA	
NC(N)=NCCC[C@H](N)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)O	15721320	AEGSIYIIMVBZQU-CIUDSAMLSA-N	449.490	-4.058	30	50	IAEA	
C[C@@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(=O)[C@H](C(N)=O)C(=O)[C@H](N(C)C)[C@@H]3[C@H](O)[C@@H]21	253388142	ZOSHTZVEWUAHLQ-FRGJHHOQSA-N	444.440	-1.131	30	50	IAEA	
OC[C@H](O)[C@H](O)[C@@H](O)[C@H](O)/C=N/Nc1nc(N2CCOCC2)nc(N2CCOCC2)n1	245227094	ZLRJIWCKOYOIAS-CEXAZEEWSA-N	443.461	-3.622	30	50	IAEA	
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(CO)OC[C@]13[C@@H]2[C@@H](O)[C@@H]4O	70457460	QPBBQXZJTIVCTO-VWXLKGNHSA-N	442.417	-4.010	30	50	IAEA	biogenic,in-vitro
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1[C@@H](O)[C@H]1OC(=O)[C@H](O)[C@@]3(O)[C@]4(CO)OC[C@]13[C@H]2[C@@H](O)[C@@H]4O	1772820478	QPBBQXZJTIVCTO-GOBREDRUSA-N	442.417	-4.010	30	50	IAEA	
C=CCOC[C@H](O)COC[C@@H]1O[C@H](O[C@H]2[C@H]3OC[C@H]2O[C@@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]1O	256108206	MGEVYEHKHVEOKL-SNTJLGQYSA-N	438.426	-3.764	30	50	IAEA	
NN=C1c2cc(S(=O)(=O)NCCO)ccc2-c2ccc(S(=O)(=O)NCCO)cc21	2997511	NJHOMEQJJJRFRZ-UHFFFAOYSA-N	440.503	-1.081	30	50	IAEA	
O=C(Nn1nc2c(n1)C(=NO)c1nn(NC(=O)C(F)(F)F)nc1C2=NO)C(F)(F)F	22204400	BCZVDBAVYPWBBB-UHFFFAOYSA-N	442.196	-1.099	30	50	IAEA	
C[C@@H]1[C@@H](NC(=O)/C(=N/OC(C)(C)C(=O)O)c2csc(N)n2)C(=O)N1S(=O)(=O)O	17214369	WZPBZJONDBGPKJ-PSGLRMFWSA-N	435.440	-1.173	30	50	IAEA	in-vitro
CC(C)C[C@H](N)C(=O)N[C@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O	255981612	JQESMPDJSXFGSA-MJBXVCDLSA-N	440.549	-2.509	30	50	IAEA