smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[n-]c(-c2ccc(-c3nc4cc([N+](=O)[O-])ccc4c(=O)[nH]3)cc2)nc2cc([N+](=O)[O-])ccc21	ZINC000017196214	563013631	/nfs/dbraw/zinc/01/36/31/563013631.db2.gz	PQZIJTSPWAEBHJ-UHFFFAOYSA-N	-1	1	456.374	3.310	1	5		JGBFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)[nH]c2c1	ZINC000014956830	563007573	/nfs/dbraw/zinc/00/75/73/563007573.db2.gz	PUUQNMDXLJJKHW-INIZCTEOSA-N	-1	1	489.444	3.438	1	5		JGBFMM
CN1CCN(c2cnc3cc(C(F)(F)F)cc([N-]S(=O)(=O)c4cccc([N+](=O)[O-])c4)c3n2)CC1	ZINC000040873509	563151774	/nfs/dbraw/zinc/15/17/74/563151774.db2.gz	LCRYDJIBUIVTFD-UHFFFAOYSA-N	-1	1	496.471	3.109	1	5		JGBFMM
O=C1C[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)[N-]C(=S)NC2=O)[C@@H](c2ccc([N+](=O)[O-])cc2)C1	ZINC000001866529	562923864	/nfs/dbraw/zinc/92/38/64/562923864.db2.gz	ZIJLUYIGIUHGDD-IAGOWNOFSA-N	-1	1	468.447	3.091	1	5		JGBFMM
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)[N-]C(=S)NC2=O)[C@H](c2cccc([N+](=O)[O-])c2)C1	ZINC000001866523	562923927	/nfs/dbraw/zinc/92/39/27/562923927.db2.gz	ORAYFHLNUXYVFL-CALCHBBNSA-N	-1	1	468.447	3.091	1	5		JGBFMM
NC(=[NH2+])c1ccc2nc(-c3cc(CC(C(=O)[O-])C(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)[nH]c2c1	ZINC000034804667	563116441	/nfs/dbraw/zinc/11/64/41/563116441.db2.gz	VFFCJVABPWUSHD-UHFFFAOYSA-N	-1	1	489.444	3.123	1	5		JGBFMM
O=C1C[C@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)[N-]C(=S)NC2=O)[C@@H](c2cccc([N+](=O)[O-])c2)C1	ZINC000001866525	562923911	/nfs/dbraw/zinc/92/39/11/562923911.db2.gz	ORAYFHLNUXYVFL-IAGOWNOFSA-N	-1	1	468.447	3.091	1	5		JGBFMM
CSCC[C@H](NC(=O)c1cccc(CN(Cc2cnc[nH]2)Cc2ccc([N+](=O)[O-])cc2)c1)C(=O)[O-]	ZINC000003919282	562929848	/nfs/dbraw/zinc/92/98/48/562929848.db2.gz	SMFRBSRYCWADEI-QFIPXVFZSA-N	-1	1	497.577	3.456	1	5		JGBFMM
O=C1C[C@@H](c2cccc([N+](=O)[O-])c2)C2(C(=O)[N-]C(=S)NC2=O)[C@H](c2cccc([N+](=O)[O-])c2)C1	ZINC000006041915	562936779	/nfs/dbraw/zinc/93/67/79/562936779.db2.gz	ORAYFHLNUXYVFL-IRXDYDNUSA-N	-1	1	468.447	3.091	1	5		JGBFMM
CCn1cc(-c2nc3cc([N+](=O)[O-])ccc3[n-]2)c(=O)c2cc(F)c(N3CCN(C)CC3)cc21	ZINC000043013907	563164359	/nfs/dbraw/zinc/16/43/59/563164359.db2.gz	ZJOYILLQBHYBAT-UHFFFAOYSA-N	-1	1	450.474	3.364	1	5		JGBFMM
O=C1C[C@@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)[N-]C(=S)NC2=O)[C@H](c2ccc([N+](=O)[O-])cc2)C1	ZINC000006041924	562936759	/nfs/dbraw/zinc/93/67/59/562936759.db2.gz	ZIJLUYIGIUHGDD-IRXDYDNUSA-N	-1	1	468.447	3.091	1	5		JGBFMM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4[N+](=O)[O-])c3O)nc2c1	ZINC000014955449	563007416	/nfs/dbraw/zinc/00/74/16/563007416.db2.gz	PFMNUTNXLWAKMB-CQSZACIVSA-N	-1	1	489.444	3.438	1	5		JGBFMM
O=C1C[C@H](c2ccc([N+](=O)[O-])cc2)C2(C(=O)[N-]C(=S)NC2=O)[C@H](c2ccc([N+](=O)[O-])cc2)C1	ZINC000006041923	562936767	/nfs/dbraw/zinc/93/67/67/562936767.db2.gz	ZIJLUYIGIUHGDD-CALCHBBNSA-N	-1	1	468.447	3.091	1	5		JGBFMM
CC1(C)Oc2ccc(OC(F)(F)F)cc2[C@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@H]1O	ZINC000027872540	563052483	/nfs/dbraw/zinc/05/24/83/563052483.db2.gz	UOBKYFOKGVNRMN-JKSUJKDBSA-N	-1	1	462.402	3.045	1	5		JGBFMM
CC1(C)Oc2ccc(OC(F)(F)F)cc2[C@@H]([N-]S(=O)(=O)c2ccc([N+](=O)[O-])cc2)[C@@H]1O	ZINC000027878237	563052625	/nfs/dbraw/zinc/05/26/25/563052625.db2.gz	UOBKYFOKGVNRMN-CVEARBPZSA-N	-1	1	462.402	3.045	1	5		JGBFMM
NC(=[NH2+])c1ccc2nc(-c3cc([C@@H](CC(=O)[O-])C(=O)[O-])cc(-c4cccc([N+](=O)[O-])c4)c3O)[nH]c2c1	ZINC000014956826	563007585	/nfs/dbraw/zinc/00/75/85/563007585.db2.gz	PUUQNMDXLJJKHW-MRXNPFEDSA-N	-1	1	489.444	3.438	1	5		JGBFMM
NC(=[NH2+])c1ccc2[nH]c(-c3cc([C@H](CC(=O)[O-])C(=O)[O-])cc(-c4ccccc4[N+](=O)[O-])c3O)nc2c1	ZINC000014956833	563007676	/nfs/dbraw/zinc/00/76/76/563007676.db2.gz	PFMNUTNXLWAKMB-AWEZNQCLSA-N	-1	1	489.444	3.438	1	5		JGBFMM
Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(S(=O)(=O)Nc2ccccc2C(=O)[O-])c1	ZINC000025248324	563020524	/nfs/dbraw/zinc/02/05/24/563020524.db2.gz	CIEUJIMBMJNLDF-UHFFFAOYSA-N	-1	1	491.503	3.203	3	5		JGBFMM