smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CCCCCCCCCS[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	100053481	AFOMEWLJBOWKCP-JTCGJHLASA-N	484.608	-0.906	30	30	JBEC	in-vitro
C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@@H]2SC1	255992361	OKBVVJOGVLARMR-YGRLFVJLSA-N	453.458	-0.545	30	30	JBEC	
CC[C@](C)(O)C(=O)O[C@H]1C(=O)O[C@@H]2C[C@H]3C(C)=CC(=O)[C@@H](O)[C@]3(C)[C@@H]3[C@@]24CO[C@@]3(O)[C@H](O)[C@H](C)[C@H]14	8221333	WRBGCYVAJRRQKP-STDAJNJZSA-N	494.537	-0.151	30	30	JBEC	biogenic,in-vitro
O=C(OC[C@@H]1CO1)c1cc(C(=O)OC[C@@H]2CO2)c(C(=O)OC[C@H]2CO2)cc1C(=O)OC[C@@H]1CO1	100474694	IJTDINJRSNQFSI-XDQVBPFNSA-N	478.406	-0.091	30	30	JBEC	
CON(C)Cc1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O	616222562	AYUMVPHUMFKFPJ-GJLCQMQFSA-N	487.509	-0.043	30	30	JBEC	
O=C(OC[C@@H]1CO1)c1cc(C(=O)OC[C@@H]2CO2)c(C(=O)OC[C@H]2CO2)cc1C(=O)OC[C@H]1CO1	113226411	IJTDINJRSNQFSI-KJGYPYNMSA-N	478.406	-0.091	30	30	JBEC	
CON(C)Cc1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O	198636815	AYUMVPHUMFKFPJ-VOTHTJLQSA-N	487.509	-0.043	30	30	JBEC	
C=C1[C@@H]2[C@@H](OC(=O)[C@@](C)(O)CC)C(=O)O[C@@H]3C[C@H]4C(C)=CC(=O)[C@@H](O)[C@]4(C)[C@@H]4[C@]23CO[C@@]4(O)[C@@H]1O	43911214	VLFLFYQXNGASKC-CFCUMOGCSA-N	492.521	-0.231	30	30	JBEC	
CON(C)Cc1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@@]3(O)C(=O)C1=C2O	198637430	AYUMVPHUMFKFPJ-SIMZZVLQSA-N	487.509	-0.043	30	30	JBEC	
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@H]2SC1	255992359	OKBVVJOGVLARMR-IINYFYTJSA-N	453.458	-0.545	30	30	JBEC	
C=CC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)C(=NOCC(=O)O)c3csc(N)n3)[C@@H]2SC1	255992358	OKBVVJOGVLARMR-HZMBPMFUSA-N	453.458	-0.545	30	30	JBEC	
CON(C)Cc1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(=O)C(C(N)=O)=C(O)[C@]3(O)C(=O)C1=C2O	616222570	AYUMVPHUMFKFPJ-JLCMPAFXSA-N	487.509	-0.043	30	30	JBEC	
O=C(O)CCOCCOCCOCC#Cc1ccc2c(c1)C(=O)N([C@@H]1CCC(=O)NC1=O)C2=O	1965906117	WWIBTSXCGDRYOX-GOSISDBHSA-N	472.450	-0.036	30	30	JBEC	
CC1(C)C(=O)N(CC(CN2C(=O)N(C[C@@H]3CO3)C(C)(C)C2=O)OC[C@H]2CO2)C(=O)N1C[C@@H]1CO1	256000454	RXBBSTXUVVVWRC-OAGGEKHMSA-N	480.518	-0.346	30	30	JBEC	
C=C1CC[C@]2(O)[C@]3(C)C[C@@]4(O)O[C@@]2([C@@H]1O)[C@]1(O)[C@@]3(O)[C@H](OC(=O)c2ccc[nH]2)[C@](O)(C(C)C)[C@]41C	100749797	BPFNBBLVUYSFRK-YRWMQYPOSA-N	491.537	-0.268	30	30	JBEC	in-vivo
CC1(C)C(=O)N(C[C@@H](CN2C(=O)N(C[C@@H]3CO3)C(C)(C)C2=O)OC[C@H]2CO2)C(=O)N1C[C@H]1CO1	256000452	RXBBSTXUVVVWRC-JONQDZQNSA-N	480.518	-0.346	30	30	JBEC	
CC1(C)C(=O)N(CC(CN2C(=O)N(C[C@@H]3CO3)C(C)(C)C2=O)OC[C@@H]2CO2)C(=O)N1C[C@@H]1CO1	95776966	RXBBSTXUVVVWRC-BZUAXINKSA-N	480.518	-0.346	30	30	JBEC	
C=CCOC(=O)CCn1c(=O)n(CCC(=O)OCC=C)c(=O)n(CCC(=O)OCC=C)c1=O	31375183	FGVDSXMHQJSIBA-UHFFFAOYSA-N	465.459	-0.470	30	30	JBEC	
CCCCCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O	100054398	UYEMNFYVTFDKRG-GNKAUAAYSA-N	496.594	-0.842	30	30	JBEC	
CN(C)c1ccc(O)c2c1C[C@@H]1C[C@@H]3[C@@H](N(C)C)C(O)=C(C(N)=O)C(=O)[C@]3(O)C(N)=C1C2=O	504772290	MTKKGPNRTNKQIP-PYOFKWECSA-N	456.499	-0.413	30	30	JBEC	in-vitro
O=C(OC[C@@H]1CO1)c1cc(C(=O)OC[C@H]2CO2)c(C(=O)OC[C@@H]2CO2)cc1C(=O)OC[C@H]1CO1	255978821	IJTDINJRSNQFSI-LVEBTZEWSA-N	478.406	-0.091	30	30	JBEC	
CC1(C)C(=O)N(C[C@@H](CN2C(=O)N(C[C@@H]3CO3)C(C)(C)C2=O)OC[C@@H]2CO2)C(=O)N1C[C@H]1CO1	256000453	RXBBSTXUVVVWRC-LVQVYYBASA-N	480.518	-0.346	30	30	JBEC	
O=C(OC[C@@H]1CO1)c1cc(C(=O)OC[C@@H]2CO2)c(C(=O)OC[C@@H]2CO2)cc1C(=O)OC[C@@H]1CO1	100474690	IJTDINJRSNQFSI-XUXIUFHCSA-N	478.406	-0.091	30	30	JBEC	
O=C(O)CCOCCOCCOCC#Cc1ccc2c(c1)C(=O)N([C@H]1CCC(=O)NC1=O)C2=O	1965906118	WWIBTSXCGDRYOX-SFHVURJKSA-N	472.450	-0.036	30	30	JBEC