smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc([C@@H]2CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCO2)n[nH]1	ZINC000173541707	382687230	/nfs/dbraw/zinc/68/72/30/382687230.db2.gz	HBAFWIARNFIEDR-JTQLQIEISA-N	0	1	321.297	-0.182	10	5		DBBEMN
O=C([O-])[C@@H]1C[NH2+]CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cn1	ZINC000095073805	304133882	/nfs/dbraw/zinc/13/38/82/304133882.db2.gz	LQDDQAPKZLWLLP-QMMMGPOBSA-N	0	1	316.295	-0.963	10	5		DBBEMN
CN1CCO[C@@H]2CN(c3ncc([N+](=O)[O-])cc3C(N)=O)C[C@@H]21	ZINC000153192191	381050681	/nfs/dbraw/zinc/05/06/81/381050681.db2.gz	MTOCJMHIVBARRL-WDEREUQCSA-N	0	1	307.310	-0.392	10	5		DBBEMN
CN1CCO[C@@H]2CN(c3ncc([N+](=O)[O-])cc3C(N)=O)C[C@H]21	ZINC000301661276	382469802	/nfs/dbraw/zinc/46/98/02/382469802.db2.gz	MTOCJMHIVBARRL-GHMZBOCLSA-N	0	1	307.310	-0.392	10	5		DBBEMN
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCNC[C@@H](O)C1	ZINC000141307676	671264051	/nfs/dbraw/zinc/26/40/51/671264051.db2.gz	CUCRGGQANDKXFF-SECBINFHSA-N	0	1	301.324	-0.450	10	5		DBBEMN
Cn1ncc([N+](=O)[O-])c1C(=O)N1CCO[C@@H]2CCN(C)C[C@H]21	ZINC000408040114	392691265	/nfs/dbraw/zinc/69/12/65/392691265.db2.gz	CZSSZWDQWZJGDK-GHMZBOCLSA-N	0	1	309.326	-0.127	10	5		DBBEMN
O=C1NCC[C@H]1NS(=O)(=O)c1c(F)cccc1[N+](=O)[O-]	ZINC000594793540	375951641	/nfs/dbraw/zinc/95/16/41/375951641.db2.gz	ZLMCXYLFDGXOAC-SSDOTTSWSA-N	0	1	303.271	-0.099	10	5		DBBEMN
O=C(Cc1nn[nH]n1)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000408496599	138220315	/nfs/dbraw/zinc/22/03/15/138220315.db2.gz	HFDUORNLCJMGOU-UHFFFAOYSA-N	0	1	317.309	-0.001	10	5		DBBEMN
Cn1ncc([N+](=O)[O-])c1C(=O)N1CCO[C@H]2CCN(C)C[C@@H]21	ZINC000408040116	392691509	/nfs/dbraw/zinc/69/15/09/392691509.db2.gz	CZSSZWDQWZJGDK-QWRGUYRKSA-N	0	1	309.326	-0.127	10	5		DBBEMN
O=C([O-])[C@H]1C[NH2+]CCN1S(=O)(=O)c1ncccc1[N+](=O)[O-]	ZINC000095073796	304198796	/nfs/dbraw/zinc/19/87/96/304198796.db2.gz	DHBPJFJYXCDINI-MRVPVSSYSA-N	0	1	316.295	-0.963	10	5		DBBEMN
Cn1ncc([N+](=O)[O-])c1C(=O)N1CCO[C@@H]2CCN(C)C[C@@H]21	ZINC000408040117	220921320	/nfs/dbraw/zinc/92/13/20/220921320.db2.gz	CZSSZWDQWZJGDK-WDEREUQCSA-N	0	1	309.326	-0.127	10	5		DBBEMN
O=[N+]([O-])c1ccccc1S(=O)(=O)N1CCNC[C@H](O)C1	ZINC000141300326	671264157	/nfs/dbraw/zinc/26/41/57/671264157.db2.gz	CUCRGGQANDKXFF-VIFPVBQESA-N	0	1	301.324	-0.450	10	5		DBBEMN
CN1CCO[C@H]2CN(c3ncc([N+](=O)[O-])cc3C(N)=O)C[C@@H]21	ZINC000153192081	381050352	/nfs/dbraw/zinc/05/03/52/381050352.db2.gz	MTOCJMHIVBARRL-QWRGUYRKSA-N	0	1	307.310	-0.392	10	5		DBBEMN
CN1CCO[C@H]2CN(c3ncc([N+](=O)[O-])cc3C(N)=O)C[C@H]21	ZINC000301661277	382467632	/nfs/dbraw/zinc/46/76/32/382467632.db2.gz	MTOCJMHIVBARRL-MNOVXSKESA-N	0	1	307.310	-0.392	10	5		DBBEMN
Cn1ncc([N+](=O)[O-])c1C(=O)N1CCO[C@H]2CCN(C)C[C@H]21	ZINC000408040115	392691451	/nfs/dbraw/zinc/69/14/51/392691451.db2.gz	CZSSZWDQWZJGDK-MNOVXSKESA-N	0	1	309.326	-0.127	10	5		DBBEMN
O=C([O-])[C@@H]1C[NH2+]CCN1S(=O)(=O)c1ncccc1[N+](=O)[O-]	ZINC000095073797	304133702	/nfs/dbraw/zinc/13/37/02/304133702.db2.gz	DHBPJFJYXCDINI-QMMMGPOBSA-N	0	1	316.295	-0.963	10	5		DBBEMN
O=C([O-])[C@H]1C[NH2+]CCN1S(=O)(=O)c1ccc([N+](=O)[O-])cn1	ZINC000095073804	304198799	/nfs/dbraw/zinc/19/87/99/304198799.db2.gz	LQDDQAPKZLWLLP-MRVPVSSYSA-N	0	1	316.295	-0.963	10	5		DBBEMN
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCNC[C@H](O)C2)cc1	ZINC000222282973	674806972	/nfs/dbraw/zinc/80/69/72/674806972.db2.gz	YKRFAIQPYOAQEO-JTQLQIEISA-N	0	1	301.324	-0.450	10	5		DBBEMN
O=[N+]([O-])c1ccc(S(=O)(=O)N2CCNC[C@@H](O)C2)cc1	ZINC000222283034	674807056	/nfs/dbraw/zinc/80/70/56/674807056.db2.gz	YKRFAIQPYOAQEO-SNVBAGLBSA-N	0	1	301.324	-0.450	10	5		DBBEMN
CN(CC(=O)N1CCNCC1)c1ccc([N+](=O)[O-])c2nonc21	ZINC000261627234	665938140	/nfs/dbraw/zinc/93/81/40/665938140.db2.gz	BMRQFUCKLMJOAN-UHFFFAOYSA-N	0	1	320.309	-0.001	10	5		DBBEMN
Cc1nc([C@H]2CN(C(=O)Cn3cc([N+](=O)[O-])cn3)CCO2)n[nH]1	ZINC000173541721	382687259	/nfs/dbraw/zinc/68/72/59/382687259.db2.gz	HBAFWIARNFIEDR-SNVBAGLBSA-N	0	1	321.297	-0.182	10	5		DBBEMN