smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)OC[C@H]1O[C@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	299803323	ILJYBOOYGRDODX-OBKDMQGPSA-N	469.399	1.057	5	30	JDBC	
C[N+](C)(C)C[C@@H](CC(=O)O)OC(=O)CCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	604970749	DQRQDTRVBSRQRG-QZTJIDSGSA-P	462.584	1.512	5	30	JDBC	
C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CCCCCCC(=O)O[C@@H](CC(=O)O)C[N+](C)(C)C	604970750	DQRQDTRVBSRQRG-ROUUACIJSA-P	462.584	1.512	5	30	JDBC	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	22065196	BEUISCKWILNFIL-UTBUEMAESA-N	469.399	1.057	5	30	JDBC	
CS(=O)(=O)c1ccc2c(c1)[C@H](N1CC[N+]([O-])(CCCO)CC1)Cc1ccccc1[S@@]2=O	33868664	CDKHCDNESMFKAN-PRAQEBQASA-N	464.609	1.867	5	30	JDBC	
O=c1c2ccc3c4ccc(S(=O)(=O)O)cc4oc4cc(S(=O)(=O)O)c(c(=O)n1CCO)c2c43	223649654	QUQNXWBRLWXYQG-UHFFFAOYSA-N	491.455	1.338	5	30	JDBC	
O=C(COc1cccc([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)O)c2cc(S(=O)(=O)O)cc(O)c12	33609425	HGGGKLCVJHVTTC-UHFFFAOYSA-N	498.447	1.965	5	30	JDBC	
CC(=O)OC[C@H]1O[C@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	96328509	ILJYBOOYGRDODX-CXQPBAHBSA-N	469.399	1.057	5	30	JDBC	
CC(=O)Nc1nc(OCCc2ccc([N+](=O)[O-])cc2)c([C@H]2C[C@@H](O)[C@@H](CO)O2)cc1[N+](=O)[O-]	214490340	FOHXRMZLXNXZFZ-KZNAEPCWSA-N	462.415	1.661	5	30	JDBC	
CS(=O)(=O)c1ccc2c(c1)[C@@H](N1CC[N+]([O-])(CCCO)CC1)Cc1ccccc1[S@]2=O	33868667	CDKHCDNESMFKAN-WRGVRERRSA-N	464.609	1.867	5	30	JDBC	
COCCOCCOCCOc1cc([N+](=O)[O-])c([N+](=O)[O-])cc1OCCOCCOCCOC	34551454	RLKFEUVQBGLTFI-UHFFFAOYSA-N	492.478	1.620	5	30	JDBC	
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(=O)NCC(=O)O	13526106	AKFPJMPDELFVBU-ZFWWWQNUSA-N	451.436	1.204	5	30	JDBC	
CS(=O)(=O)c1ccc2c(c1)[C@H](N1CC[N+]([O-])(CCCO)CC1)Cc1ccccc1[S@]2=O	33868666	CDKHCDNESMFKAN-KEEVHDRGSA-N	464.609	1.867	5	30	JDBC	
CS(=O)(=O)c1ccc2c(c1)[C@@H](N1CC[N+]([O-])(CCCO)CC1)Cc1ccccc1[S@@]2=O	33868665	CDKHCDNESMFKAN-WENCNXQZSA-N	464.609	1.867	5	30	JDBC	
CC(=O)OC[C@H]1O[C@@H](Oc2ccccc2[N+](=O)[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	33985850	ILJYBOOYGRDODX-LCWAXJCOSA-N	469.399	1.057	5	30	JDBC	in-vitro
CC(=O)OC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	13074625	BEUISCKWILNFIL-WPVAHCMFSA-N	469.399	1.057	5	30	JDBC	
CC(=O)OC[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	13361758	BEUISCKWILNFIL-LCWAXJCOSA-N	469.399	1.057	5	30	JDBC	biogenic,in-vitro
CC(=O)OC[C@H]1O[C@@H](Sc2ccc([N+](=O)[O-])cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	34259696	IHHMHEJEWLLMLL-CXQPBAHBSA-N	485.467	1.770	5	30	JDBC	
CC(=O)OC[C@@H]1O[C@H](Oc2ccc([N+](=O)[O-])cc2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	22065126	BEUISCKWILNFIL-MDMHHNQBSA-N	469.399	1.057	5	30	JDBC	
C[N+](C)(C)C[C@H](CC(=O)O)OC(=O)CCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C	604970737	DQRQDTRVBSRQRG-HDICACEKSA-P	462.584	1.512	5	30	JDBC	
O=[N+]([O-])c1cc([N+](=O)[O-])c(S(=O)(=O)c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	104797978	LBSKWFDEDNVDAU-UHFFFAOYSA-N	488.259	1.969	5	30	JDBC	
O=[N+]([O-])c1ccc(-n2nc3ccc4c(S(=O)(=O)O)cc(S(=O)(=O)O)cc4c3n2)cc1	1847739	YHIPGHKFOXNVKS-UHFFFAOYSA-N	450.410	1.975	5	30	JDBC	
C[N+](C)(CCCN1c2ccccc2CCc2ccccc21)[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O	77301202	CXPKQHSXFUNBMP-OSFFKXSWSA-O	457.547	1.282	5	30	JDBC	in-vitro