smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)N(CC[NH3+])c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-]	ZINC001154765939	793288165	/nfs/dbraw/zinc/28/81/65/793288165.db2.gz	OBMGUQYXNOHUHZ-UHFFFAOYSA-N	2	0	345.385	-1.481	20	5		EABDRP
O=C1C[C@@H]2[NH2+]CC[C@]2(Nc2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])N1	ZINC001155569930	793299118	/nfs/dbraw/zinc/29/91/18/793299118.db2.gz	JISONXMYYRUNJV-LKFCYVNXSA-N	2	0	348.367	-1.216	20	5		EABDRP
O=C1C[C@H]2[NH2+]CC[C@@]2(Nc2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])N1	ZINC001155569933	793298635	/nfs/dbraw/zinc/29/86/35/793298635.db2.gz	JISONXMYYRUNJV-OTYXRUKQSA-N	2	0	348.367	-1.216	20	5		EABDRP
O=C1C[C@@H]2[NH2+]CC[C@@]2(Nc2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])N1	ZINC001155569934	793298592	/nfs/dbraw/zinc/29/85/92/793298592.db2.gz	JISONXMYYRUNJV-XPTSAGLGSA-N	2	0	348.367	-1.216	20	5		EABDRP
O=C1C[C@H]2[NH2+]CC[C@]2(Nc2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])N1	ZINC001155569936	793299705	/nfs/dbraw/zinc/29/97/05/793299705.db2.gz	JISONXMYYRUNJV-YMTOWFKASA-N	2	0	348.367	-1.216	20	5		EABDRP
CN(c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-])S(=O)(=O)CC[NH3+]	ZINC001156232261	786493451	/nfs/dbraw/zinc/49/34/51/786493451.db2.gz	UIMJOFISWISUMM-UHFFFAOYSA-N	2	0	345.385	-1.481	20	5		EABDRP
[NH3+][C@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])CC12COC2	ZINC001158764836	793364735	/nfs/dbraw/zinc/36/47/35/793364735.db2.gz	PLKQBPZFSNYNKH-JTQLQIEISA-N	2	0	335.368	-1.042	20	5		EABDRP
[NH3+][C@@H]1CN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])CC12COC2	ZINC001158764845	793364460	/nfs/dbraw/zinc/36/44/60/793364460.db2.gz	PLKQBPZFSNYNKH-SNVBAGLBSA-N	2	0	335.368	-1.042	20	5		EABDRP
N=c1ncc(C[NH3+])cn1-c1ncnc(N2CC[NH2+]CC2)c1[N+](=O)[O-]	ZINC001161415368	793598760	/nfs/dbraw/zinc/59/87/60/793598760.db2.gz	SVVYYSYLZRFUFP-UHFFFAOYSA-N	2	0	331.340	-1.082	20	5		EABDRP
O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCN2CC[NH2+]C[C@@H]2C1	ZINC001164390631	718830606	/nfs/dbraw/zinc/83/06/06/718830606.db2.gz	FTOIKSFDTXLGSG-GFCCVEGCSA-N	2	0	348.411	-1.112	20	5		EABDRP
O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCN2CC[NH2+]C[C@H]2C1	ZINC001164390633	718830566	/nfs/dbraw/zinc/83/05/66/718830566.db2.gz	FTOIKSFDTXLGSG-LBPRGKRZSA-N	2	0	348.411	-1.112	20	5		EABDRP
O=[N+]([O-])c1c(N2C[C@H]3C[NH2+]C[C@@]3(CO)C2)ncnc1N1CC[NH2+]CC1	ZINC001165284315	793666912	/nfs/dbraw/zinc/66/69/12/793666912.db2.gz	YXOQUQTYFMXUBB-ABAIWWIYSA-N	2	0	349.395	-1.188	20	5		EABDRP
O=[N+]([O-])c1c(N2CC[NH2+]CC2)ncnc1N1CCOCC12C[NH2+]C2	ZINC001165287815	793666611	/nfs/dbraw/zinc/66/66/11/793666611.db2.gz	UQVNFMQSLMAFEJ-UHFFFAOYSA-N	2	0	335.368	-1.027	20	5		EABDRP
O=C1NCCN(c2ncnc(N3CC[NH2+]CC3)c2[N+](=O)[O-])C12C[NH2+]C2	ZINC001165298012	793666700	/nfs/dbraw/zinc/66/67/00/793666700.db2.gz	OOXASUIQSUQJQA-UHFFFAOYSA-N	2	0	348.367	-1.927	20	5		EABDRP
CS(=O)(=O)N(c1ncc([N+](=O)[O-])c(C2C[NH2+]C2)n1)C1C[NH2+]C1	ZINC001166972774	793691092	/nfs/dbraw/zinc/69/10/92/793691092.db2.gz	YPOXSKZMZXTYND-UHFFFAOYSA-N	2	0	328.354	-1.191	20	5		EABDRP