smiles	zinc_id	inchikey	mwt	logp	reactive	purchasable	tranche_name	features
Cn1c(=O)c2c(nc([N+](=O)[O-])n2C[C@@H](O)CO)n(C)c1=O	976086	MRYJVCGJYSEWKD-RXMQYKEDSA-N	299.243	-2.305	5	50	CABA	
O=C(NC[C@H]1CNC[C@H]1O)c1cc([N+](=O)[O-])n[nH]1	592338291	WRGXDYBGQOUWMA-IYSWYEEDSA-N	255.234	-1.372	5	50	CABA	
CC(=O)N[C@H](C[N+](=O)[O-])[C@H](O)[C@H](O)[C@@H](O)CO	257345706	GTLVBKOTJMCFBC-VGRMVHKJSA-N	252.223	-3.157	5	50	CABA	
CC(=O)N[C@H](C[N+](=O)[O-])[C@H](O)[C@@H](O)[C@H](O)CO	257345705	GTLVBKOTJMCFBC-NGJRWZKOSA-N	252.223	-3.157	5	50	CABA	
C[C@@H](O)CN=c1[nH]cc([N+](=O)[O-])c(=NC[C@@H](C)O)[nH]1	585092882	SEHRTAONBGIBEM-RNFRBKRXSA-N	271.277	-1.186	5	50	CABA	
Cn1c(=O)c2c(nc([N+](=O)[O-])n2C[C@H](O)CO)n(C)c1=O	976085	MRYJVCGJYSEWKD-YFKPBYRVSA-N	299.243	-2.305	5	50	CABA	
O=[n+]1onc2c3c(no[n+]3[O-])c3non(O)c3c21	334157409	ZWBQLPZTFUDGOD-UHFFFAOYSA-N	253.110	-1.303	5	50	CABA	
O=C(NC[C@@H]1CNC[C@@H]1O)c1cc([N+](=O)[O-])n[nH]1	592338290	WRGXDYBGQOUWMA-FSPLSTOPSA-N	255.234	-1.372	5	50	CABA	
O=C1N=c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2=NC1=O	3871177	YEUPBRRGMWBCEB-UHFFFAOYSA-N	250.126	-1.191	5	50	CABA	in-vivo
Cn1c(=O)c2c(=O)c([N+](=O)[O-])c(N)[nH]c2n(C)c1=O	22023393	VSLJZDDAPSDKGA-UHFFFAOYSA-N	267.201	-1.584	5	50	CABA	
COC(=O)Cn1nc([N+](=O)[O-])n(CC(=O)OC)c1=O	1075165	KPPXICBHKAOEPP-UHFFFAOYSA-N	274.189	-1.701	5	50	CABA	
C[N+](C)(C)[C@@H]1CS(=O)(=O)[C@@H]1C1CS(=O)(=O)C1	71786971	LIGHKDVGBNXLBJ-RKDXNWHRSA-N	268.380	-1.097	5	50	CABA	
O=C(NC[C@@H]1CNC[C@H]1O)c1cc([N+](=O)[O-])n[nH]1	592338284	WRGXDYBGQOUWMA-CAHLUQPWSA-N	255.234	-1.372	5	50	CABA	
CN(CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	100292336	TWCJKKCSGRTWNU-UHFFFAOYSA-N	253.127	-1.016	5	50	CABA	
Nc1ncnc(N[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1[N+](=O)[O-]	3814318	OHEMBWZZEKCBAS-UUOKFMHZSA-N	287.232	-2.182	5	50	CABA	endogenous,in-man
C[N+](C)(C)[C@@H]1CS(=O)(=O)[C@H]1C1CS(=O)(=O)C1	71786973	LIGHKDVGBNXLBJ-BDAKNGLRSA-N	268.380	-1.097	5	50	CABA	
CC1(C)OCC([N+](=O)[O-])([N+](=O)NS(C)(=O)=O)CO1	829030122	TUIZIJCPORNTGT-UHFFFAOYSA-N	284.270	-1.015	5	50	CABA	
CN(C)[C@H]1CN(C(=O)Cn2cc([N+](=O)[O-])cn2)C[C@@H]1O	408517583	MKYLJHROWUIZHX-UWVGGRQHSA-N	283.288	-1.075	5	50	CABA	
C[N+](C)(C)[C@H]1CS(=O)(=O)[C@H]1C1CS(=O)(=O)C1	71786974	LIGHKDVGBNXLBJ-IUCAKERBSA-N	268.380	-1.097	5	50	CABA	
O=C(O)[C@H](O)[C@@H](OB(O)c1cccc([N+](=O)[O-])c1)C(=O)O	169747372	QCZWQDIYECJPDB-HTQZYQBOSA-N	299.000	-1.802	5	50	CABA	
CC(=O)N[C@H](C[N+](=O)[O-])[C@H](O)[C@@H](O)[C@@H](O)CO	25626481	GTLVBKOTJMCFBC-KVPKETBZSA-N	252.223	-3.157	5	50	CABA	
CC(=O)N[C@H](C[N+](=O)[O-])[C@H](O)[C@H](O)[C@H](O)CO	4759593	GTLVBKOTJMCFBC-OOJXKGFFSA-N	252.223	-3.157	5	50	CABA	
CC(=O)N1CN2CN(C(C)=O)CC([N+](=O)[O-])(C2)C1	19300814	CFAOURCWQMNISS-UHFFFAOYSA-N	256.262	-1.057	5	50	CABA	
Cn1c(=O)c2c(O)c([N+](=O)[O-])c(O)nc2n(C)c1=O	3998392	CXFMBXVUUMAZJG-UHFFFAOYSA-N	268.185	-1.048	5	50	CABA	
O=[N+]([O-])NCCC(CN1CCOCC1)([N+](=O)[O-])[N+](=O)[O-]	110433601	RANGXJTUPIOAHO-UHFFFAOYSA-N	293.236	-1.260	5	50	CABA	
O=C(NC[C@H]1CNC[C@@H]1O)c1cc([N+](=O)[O-])n[nH]1	592338292	WRGXDYBGQOUWMA-VDTYLAMSSA-N	255.234	-1.372	5	50	CABA	
O=c1ccc([N+](=O)[O-])cn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	44170824	GSGNUHMLOMOYQL-PEBGCTIMSA-N	272.213	-1.632	5	50	CABA	in-vitro
C[N+](C)(C)[C@H]1CS(=O)(=O)[C@@H]1C1CS(=O)(=O)C1	71786972	LIGHKDVGBNXLBJ-DTWKUNHWSA-N	268.380	-1.097	5	50	CABA	
O=[N+]([O-])C(CO)(CCC(CO)([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]	104253247	HZRYMASSDDURDC-UHFFFAOYSA-N	298.164	-1.749	5	50	CABA