smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@@H+]1CCO[C@@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1	ZINC000116884222	377025002	/nfs/dbraw/zinc/02/50/02/377025002.db2.gz	YUIDEHBYBLHMEW-VIFPVBQESA-N	1	2	330.366	-0.015	10	5		EBBELO
C[N@H+]1CCO[C@@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1	ZINC000116884222	377025008	/nfs/dbraw/zinc/02/50/08/377025008.db2.gz	YUIDEHBYBLHMEW-VIFPVBQESA-N	1	2	330.366	-0.015	10	5		EBBELO
Cc1c(NC(=O)C(=O)NC[C@@H]2C[NH+]3CCN2CC3)cccc1[N+](=O)[O-]	ZINC000178963361	154123707	/nfs/dbraw/zinc/12/37/07/154123707.db2.gz	GKLAOEHUTIOSEL-GFCCVEGCSA-N	1	2	347.375	-0.042	10	5		EBBELO
O=C(NCCn1cc([N+](=O)[O-])cn1)N1CC[C@@H]([NH+]2CCOCC2)C1	ZINC000151730841	381713269	/nfs/dbraw/zinc/71/32/69/381713269.db2.gz	HYDOLIGDWLXWAX-GFCCVEGCSA-N	1	2	338.368	-0.093	10	5		EBBELO
C[N@@H+]1CCO[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)C[C@H]21	ZINC000283974797	376250906	/nfs/dbraw/zinc/25/09/06/376250906.db2.gz	HAKJAFGHPYYVLR-CHWSQXEVSA-N	1	2	336.348	-0.312	10	5		EBBELO
C[N@H+]1CCO[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)C[C@H]21	ZINC000283974797	376250911	/nfs/dbraw/zinc/25/09/11/376250911.db2.gz	HAKJAFGHPYYVLR-CHWSQXEVSA-N	1	2	336.348	-0.312	10	5		EBBELO
NS(=O)(=O)c1cc(NC[C@@H]2C[NH+]3CCN2CC3)cc([N+](=O)[O-])c1	ZINC000301795034	155169617	/nfs/dbraw/zinc/16/96/17/155169617.db2.gz	SWTGQVDCRRNRDJ-GFCCVEGCSA-N	1	2	341.393	-0.346	10	5		EBBELO
Cc1ccc(NC(=O)C(=O)NC[C@@H]2C[NH+]3CCN2CC3)cc1[N+](=O)[O-]	ZINC000178965683	154122646	/nfs/dbraw/zinc/12/26/46/154122646.db2.gz	JLKIZJIBDDVSHS-CYBMUJFWSA-N	1	2	347.375	-0.042	10	5		EBBELO
NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC[C@@H]1C[NH+]2CCN1CC2	ZINC000301783182	155169579	/nfs/dbraw/zinc/16/95/79/155169579.db2.gz	OJOJCFWQGBNDID-LLVKDONJSA-N	1	2	341.393	-0.346	10	5		EBBELO
Cc1c(NC(=O)C(=O)NC[C@H]2C[NH+]3CCN2CC3)cccc1[N+](=O)[O-]	ZINC000178963371	154123642	/nfs/dbraw/zinc/12/36/42/154123642.db2.gz	GKLAOEHUTIOSEL-LBPRGKRZSA-N	1	2	347.375	-0.042	10	5		EBBELO
CC[C@H](O)CN1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000174091832	420953373	/nfs/dbraw/zinc/95/33/73/420953373.db2.gz	VJAZKBLQMSTESE-UONOGXRCSA-N	1	2	327.385	-0.459	10	5		EBBELO
CC[C@@H](O)CN1CC[NH+](C[C@@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000174091846	420953387	/nfs/dbraw/zinc/95/33/87/420953387.db2.gz	VJAZKBLQMSTESE-ZIAGYGMSSA-N	1	2	327.385	-0.459	10	5		EBBELO
C[N@@H+]1CCO[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)C[C@@H]21	ZINC000283974804	376250411	/nfs/dbraw/zinc/25/04/11/376250411.db2.gz	HAKJAFGHPYYVLR-QWHCGFSZSA-N	1	2	336.348	-0.312	10	5		EBBELO
C[N@H+]1CCO[C@@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)C[C@@H]21	ZINC000283974804	376250422	/nfs/dbraw/zinc/25/04/22/376250422.db2.gz	HAKJAFGHPYYVLR-QWHCGFSZSA-N	1	2	336.348	-0.312	10	5		EBBELO
O=C(NCCn1cc([N+](=O)[O-])cn1)N1CC[C@H]([NH+]2CCOCC2)C1	ZINC000151730784	381714518	/nfs/dbraw/zinc/71/45/18/381714518.db2.gz	HYDOLIGDWLXWAX-LBPRGKRZSA-N	1	2	338.368	-0.093	10	5		EBBELO
Cc1ccc(NC(=O)C(=O)NC[C@H]2C[NH+]3CCN2CC3)cc1[N+](=O)[O-]	ZINC000178965689	154123272	/nfs/dbraw/zinc/12/32/72/154123272.db2.gz	JLKIZJIBDDVSHS-ZDUSSCGKSA-N	1	2	347.375	-0.042	10	5		EBBELO
CC[C@@H](O)CN1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000174091820	420953669	/nfs/dbraw/zinc/95/36/69/420953669.db2.gz	VJAZKBLQMSTESE-KGLIPLIRSA-N	1	2	327.385	-0.459	10	5		EBBELO
CCN(CCO)c1nc[nH+]c(NN2CCN(C)CC2)c1[N+](=O)[O-]	ZINC000040614050	213358114	/nfs/dbraw/zinc/35/81/14/213358114.db2.gz	NSTKKGLMKQSBLF-UHFFFAOYSA-N	1	2	325.373	-0.222	10	5		EBBELO
CC[C@H](O)CN1CC[NH+](C[C@H](O)Cn2cc([N+](=O)[O-])cn2)CC1	ZINC000174091807	419107987	/nfs/dbraw/zinc/10/79/87/419107987.db2.gz	VJAZKBLQMSTESE-KBPBESRZSA-N	1	2	327.385	-0.459	10	5		EBBELO
C[C@H](CNC(=O)NCCn1cc([N+](=O)[O-])cn1)[NH+]1CCOCC1	ZINC000133172186	379707369	/nfs/dbraw/zinc/70/73/69/379707369.db2.gz	OZDCWWVONHMANO-LLVKDONJSA-N	1	2	326.357	-0.189	10	5		EBBELO
CNC(=O)C[NH+]1CCN(c2nc3ccccn3c(=O)c2[N+](=O)[O-])CC1	ZINC000043535863	381202153	/nfs/dbraw/zinc/20/21/53/381202153.db2.gz	LIGMOCUOPRNDJZ-UHFFFAOYSA-N	1	2	346.347	-0.529	10	5		EBBELO
C[N@@H+]1CCO[C@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)C[C@H]21	ZINC000283974800	376249794	/nfs/dbraw/zinc/24/97/94/376249794.db2.gz	HAKJAFGHPYYVLR-OLZOCXBDSA-N	1	2	336.348	-0.312	10	5		EBBELO
C[N@H+]1CCO[C@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)C[C@H]21	ZINC000283974800	376249800	/nfs/dbraw/zinc/24/98/00/376249800.db2.gz	HAKJAFGHPYYVLR-OLZOCXBDSA-N	1	2	336.348	-0.312	10	5		EBBELO
C[N@@H+]1CCO[C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1	ZINC000116884224	379434946	/nfs/dbraw/zinc/43/49/46/379434946.db2.gz	YUIDEHBYBLHMEW-SECBINFHSA-N	1	2	330.366	-0.015	10	5		EBBELO
C[N@H+]1CCO[C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1	ZINC000116884224	379434953	/nfs/dbraw/zinc/43/49/53/379434953.db2.gz	YUIDEHBYBLHMEW-SECBINFHSA-N	1	2	330.366	-0.015	10	5		EBBELO
C[N@@H+]1CCO[C@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)C[C@@H]21	ZINC000283974807	376250955	/nfs/dbraw/zinc/25/09/55/376250955.db2.gz	HAKJAFGHPYYVLR-STQMWFEESA-N	1	2	336.348	-0.312	10	5		EBBELO
C[N@H+]1CCO[C@H]2CCN(C(=O)Cn3cc([N+](=O)[O-])ccc3=O)C[C@@H]21	ZINC000283974807	376250958	/nfs/dbraw/zinc/25/09/58/376250958.db2.gz	HAKJAFGHPYYVLR-STQMWFEESA-N	1	2	336.348	-0.312	10	5		EBBELO
C[C@@H](CNC(=O)NCCn1cc([N+](=O)[O-])cn1)[NH+]1CCOCC1	ZINC000133172017	379707542	/nfs/dbraw/zinc/70/75/42/379707542.db2.gz	OZDCWWVONHMANO-NSHDSACASA-N	1	2	326.357	-0.189	10	5		EBBELO
NS(=O)(=O)c1cc([N+](=O)[O-])ccc1NC[C@H]1C[NH+]2CCN1CC2	ZINC000301783183	155168590	/nfs/dbraw/zinc/16/85/90/155168590.db2.gz	OJOJCFWQGBNDID-NSHDSACASA-N	1	2	341.393	-0.346	10	5		EBBELO
NS(=O)(=O)c1cc(NC[C@H]2C[NH+]3CCN2CC3)cc([N+](=O)[O-])c1	ZINC000301795035	155170682	/nfs/dbraw/zinc/17/06/82/155170682.db2.gz	SWTGQVDCRRNRDJ-LBPRGKRZSA-N	1	2	341.393	-0.346	10	5		EBBELO