smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C(C[C@@H]1NC(=O)[N-]C1=O)N=c1scc(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1	ZINC000040915145	563111254	/nfs/dbraw/zinc/11/12/54/563111254.db2.gz	QBWSBOVNKNZNDF-FOVZNYCQSA-N	-1	3	437.437	2.139	1	5		IEBFHM
O=C(C[C@@H]1NC(=O)[N-]C1=O)N=c1scc(-c2ccccc2)n1-c1ccccc1[N+](=O)[O-]	ZINC000040913590	563111069	/nfs/dbraw/zinc/11/10/69/563111069.db2.gz	VWCNMIPBFKVPLE-GBRDNMKLSA-N	-1	3	437.437	2.139	1	5		IEBFHM
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@H](C)C(N)=O)[n-]c3ccc([N+](=O)[O-])cc32)c1	ZINC000040394951	563100621	/nfs/dbraw/zinc/10/06/21/563100621.db2.gz	SOEJGQNHUGVVLE-GFCCVEGCSA-N	-1	3	444.469	2.129	1	5		IEBFHM
Cc1cc(C)cc(S(=O)(=O)c2c(C(=O)N[C@@H](C)C(N)=O)[n-]c3ccc([N+](=O)[O-])cc32)c1	ZINC000040394950	563100618	/nfs/dbraw/zinc/10/06/18/563100618.db2.gz	SOEJGQNHUGVVLE-LBPRGKRZSA-N	-1	3	444.469	2.129	1	5		IEBFHM
CCn1cc(-c2nc3ccc([N+](=O)[O-])cc3[n-]2)c(=O)c2cc(F)c(N3CCNCC3)nc21	ZINC000043015878	563116838	/nfs/dbraw/zinc/11/68/38/563116838.db2.gz	HDRYWULMHFWYMC-UHFFFAOYSA-N	-1	3	437.435	2.417	1	5		IEBFHM
CCn1cc(-c2nc3cc([N+](=O)[O-])ccc3[n-]2)c(=O)c2cc(F)c(N3CCNCC3)nc21	ZINC000043015878	563116839	/nfs/dbraw/zinc/11/68/39/563116839.db2.gz	HDRYWULMHFWYMC-UHFFFAOYSA-N	-1	3	437.435	2.417	1	5		IEBFHM
O=C([O-])c1cn(-c2ccc([N+](=O)[O-])cc2F)c2cc(N3CCNCC3)c(F)cc2c1=O	ZINC000026468853	563032005	/nfs/dbraw/zinc/03/20/05/563032005.db2.gz	XDQLNOGSJMKHKM-UHFFFAOYSA-N	-1	3	430.367	2.285	1	5		IEBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1CN(C(CO)CO)C3	ZINC000028761950	563063821	/nfs/dbraw/zinc/06/38/21/563063821.db2.gz	CSLGBKIUJJGMCJ-UHFFFAOYSA-N	-1	3	440.459	2.370	1	5		IEBFHM
Cc1cc(C)cc(S(=O)(=O)c2c3cc([N+](=O)[O-])ccc3[n-]c2C(=O)NCCC(N)=O)c1	ZINC000040405207	563101285	/nfs/dbraw/zinc/10/12/85/563101285.db2.gz	YWGLKPMNDYPLCU-UHFFFAOYSA-N	-1	3	444.469	2.131	1	5		IEBFHM
O=C(N=c1scc(-c2ccccc2)n1-c1ccccc1[N+](=O)[O-])c1cc(=O)[n-]c(=O)[nH]1	ZINC000040403454	563101109	/nfs/dbraw/zinc/10/11/09/563101109.db2.gz	GWSJZQUOVQWIBL-ATJXCDBQSA-N	-1	3	435.421	2.232	1	5		IEBFHM
CCOC(=O)C1CCN(c2ncnc([N-]c3ccc(S(C)(=O)=O)cc3)c2[N+](=O)[O-])CC1	ZINC000040846104	563107449	/nfs/dbraw/zinc/10/74/49/563107449.db2.gz	NMFLPNKHJXTHLM-UHFFFAOYSA-N	-1	3	449.489	2.311	1	5		IEBFHM
O=C(C[C@H]1NC(=O)[N-]C1=O)N=c1scc(-c2ccccc2)n1-c1ccccc1[N+](=O)[O-]	ZINC000040913588	563111114	/nfs/dbraw/zinc/11/11/14/563111114.db2.gz	VWCNMIPBFKVPLE-KMXQQXAYSA-N	-1	3	437.437	2.139	1	5		IEBFHM
O=C(C[C@H]1NC(=O)[N-]C1=O)N=c1scc(-c2ccccc2)n1-c1ccc([N+](=O)[O-])cc1	ZINC000040915143	563111264	/nfs/dbraw/zinc/11/12/64/563111264.db2.gz	QBWSBOVNKNZNDF-BQHWHHKNSA-N	-1	3	437.437	2.139	1	5		IEBFHM