smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCc1[nH+]c(N)nc(N)c1-c1ccc(NCc2ccc(S(N)(=O)=O)cc2)c([N+](=O)[O-])c1	ZINC000013765346	563005501	/nfs/dbraw/zinc/00/55/01/563005501.db2.gz	WZYKLQAQVKMEFW-UHFFFAOYSA-N	1	0	443.489	2.038	1	5		IEBFRO
CC[NH+](CC)CCn1c2cc(N3CCN(C)CC3)c(N)cc2c(=O)c2c(O)cc(O)cc21	ZINC000026182396	563029621	/nfs/dbraw/zinc/02/96/21/563029621.db2.gz	YNPFMEHHSZIQQG-UHFFFAOYSA-N	1	0	439.560	2.242	1	5		IEBFRO
O=[N+]([O-])c1cn2c(n1)OC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)c(N3CCOCC3)c1)C2	ZINC000072179293	563166468	/nfs/dbraw/zinc/16/64/68/563166468.db2.gz	HYRMRTDMEPMIOU-ZDUSSCGKSA-N	1	0	443.382	2.077	1	5		IEBFRO
CCn1cc(-c2nc3cc([N+](=O)[O-])ccc3[nH]2)c(=O)c2cc(F)c(N3CC[NH2+]CC3)nc21	ZINC000043015878	563116834	/nfs/dbraw/zinc/11/68/34/563116834.db2.gz	HDRYWULMHFWYMC-UHFFFAOYSA-N	1	0	437.435	2.417	1	5		IEBFRO
Nn1c(=O)c2ccsc2nc1SCCC[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1	ZINC000026024340	563028722	/nfs/dbraw/zinc/02/87/22/563028722.db2.gz	MMMYZINUMDYGEG-UHFFFAOYSA-N	1	0	446.558	2.384	1	5		IEBFRO
CO[C@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc([N+](=O)[O-])cc3C2)C1	ZINC000095595849	563191365	/nfs/dbraw/zinc/19/13/65/563191365.db2.gz	WMRIYHSPDSIWMA-IJLGJDIWSA-N	1	0	444.532	2.217	1	5		IEBFRO
CC1=C(C(N)=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCCCC2)=C(C)N1	ZINC000013782503	563006877	/nfs/dbraw/zinc/00/68/77/563006877.db2.gz	QWRDGJNWAMEFDT-OAQYLSRUSA-N	1	0	441.532	2.307	1	5		IEBFRO
O=[N+]([O-])c1cn2c(n1)OC[C@@H]([NH2+]Cc1ccc(OC(F)(F)F)cc1N1CCOCC1)C2	ZINC000072180366	563166849	/nfs/dbraw/zinc/16/68/49/563166849.db2.gz	JGHSRSTTXIOUBQ-ZDUSSCGKSA-N	1	0	443.382	2.077	1	5		IEBFRO
NCC[NH2+]CCCn1c(=O)c2cc([N+](=O)[O-])ccc2c2cnc3cc4c(cc3c21)OCO4	ZINC000096932824	563198963	/nfs/dbraw/zinc/19/89/63/563198963.db2.gz	DVPVAUIERLLZCK-UHFFFAOYSA-N	1	0	435.440	2.278	1	5		IEBFRO
C[n+]1c2ccccc2c(C(=O)Nc2ccc(S(=O)(=O)NC(=N)N)cc2)c2ccccc21	ZINC000005923225	562945412	/nfs/dbraw/zinc/94/54/12/562945412.db2.gz	UECYSHSVHXKOKM-UHFFFAOYSA-O	1	0	434.501	2.242	1	5		IEBFRO
CC1=C(C(N)=O)[C@H](c2ccc([N+](=O)[O-])cc2)C(C(=O)NCCC[NH+]2CCCCC2)=C(C)N1	ZINC000013782504	563006863	/nfs/dbraw/zinc/00/68/63/563006863.db2.gz	QWRDGJNWAMEFDT-NRFANRHFSA-N	1	0	441.532	2.307	1	5		IEBFRO
CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1C[C@H]2CCC[C@@]2(C(=O)N2CCc3ncc([N+](=O)[O-])cc3C2)C1	ZINC000095595848	563191370	/nfs/dbraw/zinc/19/13/70/563191370.db2.gz	WMRIYHSPDSIWMA-QSDFQCNWSA-N	1	0	444.532	2.217	1	5		IEBFRO
CC[NH+](CC)CCn1c2cc(N3CCC(O)CC3)c(N)cc2c(=O)c2c(O)cc(O)cc21	ZINC000026247802	563029985	/nfs/dbraw/zinc/02/99/85/563029985.db2.gz	QWNSUBZLCSUFHB-UHFFFAOYSA-N	1	0	440.544	2.451	1	5		IEBFRO
O=[N+]([O-])c1ccc(-c2nnc(N3CCN(c4ccc(C5=[NH+]CCN5)cc4)CC3)s2)o1	ZINC000071295187	563161620	/nfs/dbraw/zinc/16/16/20/563161620.db2.gz	XUIKMDLSAGVQGS-UHFFFAOYSA-N	1	0	425.474	2.383	1	5		IEBFRO