smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CN1C(=O)C(=CNc2ccc3nc4c(=O)n(C)c(=O)n(C)c4nc3c2)C(=O)N(C)C1=O	6974236	FSVYCVYICNMHTI-UHFFFAOYSA-N	423.389	-0.473	10	50	HBCA	biogenic
O=c1c2cc(O)c(O)cc2oc2c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)cc(O)c12	33832006	CDYBOKJASDEORM-HBVDJMOISA-N	422.342	-0.717	10	50	HBCA	biogenic,in-vitro
OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)[C@H](O)C3)[C@@H](O)[C@@H]1O	247764628	JRAAEKBJXQXXBZ-IHMBJBNHSA-N	422.386	-0.342	10	50	HBCA	biogenic
OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@@H](c2ccc(O)c(O)c2)[C@@H](O)C3)[C@@H](O)[C@@H]1O	247764636	JRAAEKBJXQXXBZ-XVAUXIKLSA-N	422.386	-0.342	10	50	HBCA	biogenic
CS(=O)(=O)CC[C@@H](NC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O)C(=O)O	2082945790	ZNRQPEPPEXKKBY-GFCCVEGCSA-N	413.383	-0.230	10	50	HBCA	
CS(=O)(=O)CC[C@H](NC=C1C(=O)NC(=O)N(c2ccc(F)cc2)C1=O)C(=O)O	2082945791	ZNRQPEPPEXKKBY-LBPRGKRZSA-N	413.383	-0.230	10	50	HBCA	
Cc1cc(O)c2c(c1)C(=O)c1cccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c1C2=O	4098657	WMMOMSNMMDMSRB-JNHRPPPUSA-N	416.382	-0.345	10	50	HBCA	biogenic,in-vitro
CC(=O)N[C@H]1[C@H](OCCN=[N+]=[N-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	95099908	AZZGNJWMBPFQOP-OXGONZEZSA-N	416.387	-0.031	10	50	HBCA	
O=C1NC(=O)C(=CNCCN2CCN(C(=O)c3ccc(Cl)cc3)CC2)C(=O)N1	20149700	KTYXFFFTCZIXCD-UHFFFAOYSA-N	405.842	-0.063	10	50	HBCA	
Cc1ccc(NC(=O)CN2CCN(CCNC=C3C(=O)NC(=O)NC3=O)CC2)cc1	96024110	JDHKEEIDJHOXDG-UHFFFAOYSA-N	414.466	-0.609	10	50	HBCA	
O=c1c2cc(O)c(O)cc2oc2cc(O)c([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c12	4098535	AEDDIBAIWPIIBD-ZJKJAXBQSA-N	422.342	-0.717	10	50	HBCA	biogenic,in-vitro
Cc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cccc(O)c1C2=O	26990660	QKPDYSSHOSPOKH-JNHRPPPUSA-N	416.382	-0.345	10	50	HBCA	biogenic,in-vitro
NC(=O)CCN1C(=O)/C(=C2/SC(=S)N(CCC(N)=O)C2=O)SC1=S	8765943	PCTYEUWJBNTICH-FPLPWBNLSA-N	404.520	-0.331	10	50	HBCA	
CN(C)S(=O)(=O)CCCS(=O)(=O)NCc1ccc(N2CCNCC2)c(F)c1	253416091	YHWPCTYWZWWQSO-UHFFFAOYSA-N	422.548	-0.064	10	50	HBCA	
OC[C@@H]1O[C@H](Oc2cc(O)c3c(c2)O[C@H](c2ccc(O)c(O)c2)[C@@H](O)C3)[C@@H](O)[C@@H]1O	247764632	JRAAEKBJXQXXBZ-MWVHYEFZSA-N	422.386	-0.342	10	50	HBCA	biogenic