smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3ncc([N+](=O)[O-])c3C)[C@@H]2SC1	20602382	QKOBZDFIORSTSW-CJNGLKHVSA-N	453.433	-0.208	5	50	JBBA	
O=[N+]([O-])[C@@H](CC[C@@H](CC(CCO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CC(CCO)([N+](=O)[O-])[N+](=O)[O-]	104253305	CYRAGTALAXQZSN-UWVGGRQHSA-N	472.320	-0.898	5	50	JBBA	
O=C(Cc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O	96023930	PJWSGTKKNINHLI-PKOFMYQESA-N	451.384	-0.390	5	50	JBBA	
O=C(Cc1ccc([N+](=O)[O-])cc1)c1c(O)cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1O	96023931	PJWSGTKKNINHLI-XIKSMUEASA-N	451.384	-0.390	5	50	JBBA	
CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	5313272	ZVFKNRFELMACJU-HNNXBMFYSA-N	473.490	-0.466	5	50	JBBA	
O=NC1([N+](=O)[O-])C2(C(=O)O)CC3(C(=O)O)CC1(C(=O)O)CC(C(=O)O)(C2)C3(N=O)[N+](=O)[O-]	9008686	RPZWFYAHYBLJFU-UHFFFAOYSA-N	460.264	-0.650	5	50	JBBA	
CN1CCN(c2nc3c(c(=O)n(C)c(=O)n3C)n2C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	5313276	ZVFKNRFELMACJU-OAHLLOKOSA-N	473.490	-0.466	5	50	JBBA	
Nc1nc(SCc2cc([N+](=O)[O-])ccc2O)c2ncn([C@H]3O[C@@H](CO)[C@H](O)[C@@H]3O)c2n1	25782760	JXIKYSYYTDTHBG-SDPXSBNPSA-N	450.433	-0.074	5	50	JBBA	
COc1c(O)cc2c(=O)oc3c(OC)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc4c(=O)oc1c2c34	72320516	PNYQFRZBMVRYFC-CGWYSGAGSA-N	492.389	-0.608	5	50	JBBA	biogenic,in-vitro
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCn3cc([N+](=O)[O-])cn3)[C@@H]2SC1	20614007	HVSUOLBOVPXWJN-CJNGLKHVSA-N	453.433	-0.127	5	50	JBBA	
Cc1cccn2c(=O)c3cc(C(=O)NCCN4CCOCC4)c(=N)n(CCOCCO)c3nc12	2508803	JMNFLNGHKJUXED-UHFFFAOYSA-N	470.530	-0.492	5	50	JBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3nc([N+](=O)[O-])cc3C)[C@H]2SC1	20614001	DEPLWQMKRFHQNQ-CZUORRHYSA-N	453.433	-0.208	5	50	JBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3nc([N+](=O)[O-])cc3C)[C@H]2SC1	20613997	DEPLWQMKRFHQNQ-XJKSGUPXSA-N	453.433	-0.208	5	50	JBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)[C@H]2SC1	9431615	JSMGLSFRHRBDHH-MLGOLLRUSA-N	453.433	-0.290	5	50	JBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)[C@@H]2SC1	9431620	JSMGLSFRHRBDHH-WBMJQRKESA-N	453.433	-0.290	5	50	JBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)[C@@H]2SC1	9431617	JSMGLSFRHRBDHH-LRDDRELGSA-N	453.433	-0.290	5	50	JBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cn3nc(C)c([N+](=O)[O-])c3C)[C@H]2SC1	9431613	JSMGLSFRHRBDHH-BLLLJJGKSA-N	453.433	-0.290	5	50	JBBA	
O=[N+]([O-])[C@H](CC[C@H](CC(CCO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CC(CCO)([N+](=O)[O-])[N+](=O)[O-]	104253315	CYRAGTALAXQZSN-NXEZZACHSA-N	472.320	-0.898	5	50	JBBA	
C[C@H](NC(=O)CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)Nc1ccc([N+](=O)[O-])cc1	5273802	GVUGADOWXGKRAE-SRVKXCTJSA-N	451.436	-0.088	5	50	JBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3ncc([N+](=O)[O-])c3C)[C@@H]2SC1	20602380	QKOBZDFIORSTSW-BBRMVZONSA-N	453.433	-0.208	5	50	JBBA	
CNCC(=O)N1CCC[C@@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1	5273866	JCWLDUJEFLRICN-JKSUJKDBSA-N	462.511	-0.508	5	50	JBBA	
Cn1c(=O)[nH]c(=O)c2c1nc(N1CCN(C(=O)CCC(=O)O)CC1)n2Cc1ccc([N+](=O)[O-])cc1	8435038	LERMHBXFXPARSD-UHFFFAOYSA-N	485.457	-0.107	5	50	JBBA	biogenic,in-vitro
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCCn3cc([N+](=O)[O-])cn3)[C@H]2SC1	20614005	HVSUOLBOVPXWJN-XJKSGUPXSA-N	453.433	-0.127	5	50	JBBA	
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	1820411	IULZFHLSQAAIOL-AWEZNQCLSA-N	459.463	-0.477	5	50	JBBA	
O=[N+]([O-])[C@@H](CC[C@H](CC(CCO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CC(CCO)([N+](=O)[O-])[N+](=O)[O-]	104253311	CYRAGTALAXQZSN-AOOOYVTPSA-N	472.320	-0.898	5	50	JBBA	
CNCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(=N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1	5273867	JCWLDUJEFLRICN-HOTGVXAUSA-N	462.511	-0.508	5	50	JBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3nc([N+](=O)[O-])cc3C)[C@@H]2SC1	20613995	DEPLWQMKRFHQNQ-BBRMVZONSA-N	453.433	-0.208	5	50	JBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCn3ncc([N+](=O)[O-])c3C)[C@H]2SC1	20602381	QKOBZDFIORSTSW-XJKSGUPXSA-N	453.433	-0.208	5	50	JBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCCn3cc([N+](=O)[O-])cn3)[C@H]2SC1	20614009	HVSUOLBOVPXWJN-CZUORRHYSA-N	453.433	-0.127	5	50	JBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3ncc([N+](=O)[O-])c3C)[C@H]2SC1	20602383	QKOBZDFIORSTSW-CZUORRHYSA-N	453.433	-0.208	5	50	JBBA	
CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2C[C@@H](O)COc2ccc([N+](=O)[O-])cc2)CC1	1820412	IULZFHLSQAAIOL-CQSZACIVSA-N	459.463	-0.477	5	50	JBBA	
Cc1ncc([N+](=O)[O-])n1CCOC(=O)CN(CC(=O)O)CC(=O)OCCn1c([N+](=O)[O-])cnc1C	34026771	AWSWJRUMDBPELJ-UHFFFAOYSA-N	497.421	-0.314	5	50	JBBA	
COC(=O)CCC(CN1CCN(CC(CCC(=O)OC)([N+](=O)[O-])[N+](=O)[O-])CC1)([N+](=O)[O-])[N+](=O)[O-]	33354404	ZALDJNRBHGAPFX-UHFFFAOYSA-N	494.414	-0.990	5	50	JBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)CCCn3cc([N+](=O)[O-])cn3)[C@@H]2SC1	20614003	HVSUOLBOVPXWJN-BBRMVZONSA-N	453.433	-0.127	5	50	JBBA	
CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)CCn3nc([N+](=O)[O-])cc3C)[C@@H]2SC1	20613999	DEPLWQMKRFHQNQ-CJNGLKHVSA-N	453.433	-0.208	5	50	JBBA