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(NCc1[nH]cc[nH+]1)c1ccc([C@H]2CCC[NH2+]2)s1	ZINC000019794703	170868589	/nfs/dbraw/zinc/86/85/89/170868589.db2.gz	DLCFATQIZJSAHB-SECBINFHSA-N	2	2	276.365	1.826	1	0		CDAFLP
CN1CC[N@H+](Cc2ccccc2Cl)C[C@@H]1C1=[NH+]CCN1	ZINC000055805338	523910871	/nfs/dbraw/zinc/91/08/71/523910871.db2.gz	BRQONDFEBPINKH-CQSZACIVSA-N	2	2	292.814	1.458	1	0		CDAFLP
CN1CC[N@@H+](Cc2ccccc2Cl)C[C@@H]1C1=[NH+]CCN1	ZINC000055805338	523910876	/nfs/dbraw/zinc/91/08/76/523910876.db2.gz	BRQONDFEBPINKH-CQSZACIVSA-N	2	2	292.814	1.458	1	0		CDAFLP
C[N@@H+]1CCC[C@H]1CN1CC[NH+](Cc2cccnc2)CC1	ZINC000022926480	482761868	/nfs/dbraw/zinc/76/18/68/482761868.db2.gz	ULRNQAZROUDCII-INIZCTEOSA-N	2	2	274.412	1.293	1	0		CDAFLP
C[N@H+]1CCC[C@H]1CN1CC[NH+](Cc2cccnc2)CC1	ZINC000022926480	482761871	/nfs/dbraw/zinc/76/18/71/482761871.db2.gz	ULRNQAZROUDCII-INIZCTEOSA-N	2	2	274.412	1.293	1	0		CDAFLP
CNc1nc(N2CC[NH+](C)CC2)cc(C(C)(C)C)[nH+]1	ZINC000040848089	134872279	/nfs/dbraw/zinc/87/22/79/134872279.db2.gz	DAZPCCGCHIXHEO-UHFFFAOYSA-N	2	2	263.389	1.568	1	0		CDAFLP
[NH2+]=C(NCCCc1c[nH]c[nH+]1)NC(=O)c1ccccc1	ZINC000040476800	174283026	/nfs/dbraw/zinc/28/30/26/174283026.db2.gz	GUXOMTZBNDDVQC-UHFFFAOYSA-N	2	2	271.324	1.297	1	0		CDAFLP
[NH2+]=C(NCCCc1c[nH+]c[nH]1)NC(=O)c1ccccc1	ZINC000040476800	174283027	/nfs/dbraw/zinc/28/30/27/174283027.db2.gz	GUXOMTZBNDDVQC-UHFFFAOYSA-N	2	2	271.324	1.297	1	0		CDAFLP
CNc1cc(-c2ccc3cc[nH+]c(N)c3c2)[nH+]c(N)n1	ZINC000045190106	175326312	/nfs/dbraw/zinc/32/63/12/175326312.db2.gz	RHYMTUMHSDZRIE-UHFFFAOYSA-N	2	2	266.308	1.898	1	0		CDAFLP
Cc1ccccc1CN1CC[N@@H+](C)C[C@@H]1C1=[NH+]CCN1	ZINC000055906559	525144792	/nfs/dbraw/zinc/14/47/92/525144792.db2.gz	JYXUQJSZNWIIPP-OAHLLOKOSA-N	2	2	272.396	1.113	1	0		CDAFLP
Cc1ccccc1CN1CC[N@H+](C)C[C@@H]1C1=[NH+]CCN1	ZINC000055906559	525144800	/nfs/dbraw/zinc/14/48/00/525144800.db2.gz	JYXUQJSZNWIIPP-OAHLLOKOSA-N	2	2	272.396	1.113	1	0		CDAFLP
[NH2+]=C1NCN(OCc2ccc(Cl)c(Cl)c2)C(=[NH2+])N1	ZINC000045167602	175319351	/nfs/dbraw/zinc/31/93/51/175319351.db2.gz	LBDZURXREPRBML-UHFFFAOYSA-N	2	2	288.138	1.537	1	0		CDAFLP
CCC[C@H](Nc1cc(C[NH3+])ncn1)c1[nH+]ccn1C	ZINC000039551899	174169988	/nfs/dbraw/zinc/16/99/88/174169988.db2.gz	CMUSRUOXSFDMKG-NSHDSACASA-N	2	2	260.345	1.622	1	0		CDAFLP
[NH3+][C@H]1CN(c2cc(NC3CC3)[nH+]cn2)C[C@@H]1c1ccccc1	ZINC000066079301	527417177	/nfs/dbraw/zinc/41/71/77/527417177.db2.gz	XLUFMQGEYVJJTG-CABCVRRESA-N	2	2	295.390	1.982	1	0		CDAFLP
C[NH2+][C@@H]1CCN(c2cc(N)[nH+]c(NCc3ccccc3)n2)C1	ZINC000071342065	176130518	/nfs/dbraw/zinc/13/05/18/176130518.db2.gz	XGDRAPPPENHYNV-CYBMUJFWSA-N	2	2	298.394	1.469	1	0		CDAFLP
[NH3+][C@@H](CC[NH2+]CC1CCCCC1)C(=O)N1CCCCC1	ZINC000096901608	185126545	/nfs/dbraw/zinc/12/65/45/185126545.db2.gz	YGLZXZBTFHLHEI-HNNXBMFYSA-N	2	2	281.444	1.886	1	0		CDAFLP
[NH3+]C[C@@H]1CN(c2[nH+]cnc3[nH]c4ccccc4c32)CCO1	ZINC000043202380	363950945	/nfs/dbraw/zinc/95/09/45/363950945.db2.gz	YHCVVHVXQWXBAU-SNVBAGLBSA-N	2	2	283.335	1.275	1	0		CDAFLP
C[NH2+][C@@H]1CCN(c2cc(N)[nH+]c(NC3CCCC3)n2)C1	ZINC000071405034	176155350	/nfs/dbraw/zinc/15/53/50/176155350.db2.gz	UGJJQVQFBJRCAA-LLVKDONJSA-N	2	2	276.388	1.211	1	0		CDAFLP
O=c1[nH]c2cc(-n3cc[nH+]c3)c(-n3cc[nH+]c3)cc2[nH]c1=O	ZINC000013734424	581101843	/nfs/dbraw/zinc/10/18/43/581101843.db2.gz	YTNHXHMTXRURHI-UHFFFAOYSA-N	2	2	294.274	1.000	1	0		CDAFLP
CC1(C)NC(=[NH2+])NC(=[NH2+])N1OCOc1ccc(Cl)cc1	ZINC000045322300	175359960	/nfs/dbraw/zinc/35/99/60/175359960.db2.gz	DEGRWYDRXXVSGO-UHFFFAOYSA-N	2	2	297.746	1.499	1	0		CDAFLP
CCC[C@@H](Nc1cc(C[NH3+])ncn1)c1[nH+]ccn1C	ZINC000039551901	174170102	/nfs/dbraw/zinc/17/01/02/174170102.db2.gz	CMUSRUOXSFDMKG-LLVKDONJSA-N	2	2	260.345	1.622	1	0		CDAFLP
Nc1nc(-n2cc(-c3cc[nH]n3)c3c[nH+]ccc32)cc[nH+]1	ZINC000095603949	185015666	/nfs/dbraw/zinc/01/56/66/185015666.db2.gz	YRVHFKJCZJVYTE-UHFFFAOYSA-N	2	2	277.291	1.788	1	0		CDAFLP
Cc1nonc1C[NH+]1CCC(Cc2c[nH]c[nH+]2)CC1	ZINC000040393462	174252311	/nfs/dbraw/zinc/25/23/11/174252311.db2.gz	GVHJZEUCEOGOAP-UHFFFAOYSA-N	2	2	261.329	1.556	1	0		CDAFLP
C[N@@H+]1CCC[C@H]1CN1CC[NH+](Cc2ccncc2)CC1	ZINC000022926489	482761471	/nfs/dbraw/zinc/76/14/71/482761471.db2.gz	ISORIJBJWAUNMX-INIZCTEOSA-N	2	2	274.412	1.293	1	0		CDAFLP
C[N@H+]1CCC[C@H]1CN1CC[NH+](Cc2ccncc2)CC1	ZINC000022926489	482761477	/nfs/dbraw/zinc/76/14/77/482761477.db2.gz	ISORIJBJWAUNMX-INIZCTEOSA-N	2	2	274.412	1.293	1	0		CDAFLP
C[NH2+][C@@H]1CCN(c2cc(NC3CCCC3)[nH+]c(N)n2)C1	ZINC000071342087	176130405	/nfs/dbraw/zinc/13/04/05/176130405.db2.gz	KETALUMMYOPNQP-LLVKDONJSA-N	2	2	276.388	1.211	1	0		CDAFLP