smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C/C1=C/CC[C@@]2(C)O[C@H]2[C@H]2OC(=O)[C@@H](C[NH2+]C3CC[NH+](Cc4ccccc4)CC3)[C@@H]2CC1	ZINC000040919171	563112039	/nfs/dbraw/zinc/11/20/39/563112039.db2.gz	NTBQYPSOKPQVGJ-CAAOAFHJSA-N	2	1	438.612	4.076	1	30		IIEFMP
C[N@H+](Cc1cccc(C#N)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)cc[nH+]2)CC1	ZINC000045167215	563122342	/nfs/dbraw/zinc/12/23/42/563122342.db2.gz	YKGAALQDKCDQKX-UHFFFAOYSA-N	2	1	443.526	4.445	1	30		IIEFMP
C[N@@H+](Cc1cccc(C#N)c1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)cc[nH+]2)CC1	ZINC000045167215	563122343	/nfs/dbraw/zinc/12/23/43/563122343.db2.gz	YKGAALQDKCDQKX-UHFFFAOYSA-N	2	1	443.526	4.445	1	30		IIEFMP
N#Cc1ccc2c(c1)c(C1=CC[N@H+]([C@@H]3Cc4cccc5cccc3c45)CC1)cn2C[C@H](O)C[NH3+]	ZINC000036222047	563092131	/nfs/dbraw/zinc/09/21/31/563092131.db2.gz	CTZWWIABADGLMN-QDPGVEIFSA-N	2	1	448.570	4.372	1	30		IIEFMP
Cc1cccc(C(=O)Nc2cc[nH+]c(N(C)CCC[N@H+](C)Cc3cccc(C#N)c3)c2)c1	ZINC000045167521	563122381	/nfs/dbraw/zinc/12/23/81/563122381.db2.gz	QRKJQZCIOREQIN-UHFFFAOYSA-N	2	1	427.552	4.472	1	30		IIEFMP
Cc1cccc(C(=O)Nc2cc[nH+]c(N(C)CCC[N@@H+](C)Cc3cccc(C#N)c3)c2)c1	ZINC000045167521	563122382	/nfs/dbraw/zinc/12/23/82/563122382.db2.gz	QRKJQZCIOREQIN-UHFFFAOYSA-N	2	1	427.552	4.472	1	30		IIEFMP
[NH2+]=C(NCc1ccccc1)Nc1nc(-c2ccc(OCCCn3ccnc3)cc2)cs1	ZINC000045193647	563124059	/nfs/dbraw/zinc/12/40/59/563124059.db2.gz	MUPHQPYKAPGHIK-UHFFFAOYSA-N	2	1	432.553	4.212	1	30		IIEFMP
CCCCSc1ccc2n(C)c(-c3ccc(C=NNC(=[NH2+])N4CCCC4)cc3)c[n+]2c1	ZINC000026836512	563037340	/nfs/dbraw/zinc/03/73/40/563037340.db2.gz	NNMVUUQGFHIPID-WGOQTCKBSA-N	2	1	435.621	4.277	1	30		IIEFMP
N#Cc1ccc2c(c1)c(C1=CC[N@H+]([C@H]3Cc4cccc5cccc3c45)CC1)cn2C[C@H](O)C[NH3+]	ZINC000036222043	563092119	/nfs/dbraw/zinc/09/21/19/563092119.db2.gz	CTZWWIABADGLMN-LXFBAYGMSA-N	2	1	448.570	4.372	1	30		IIEFMP
C[N@H+](Cc1cccc(C#N)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)cc[nH+]2)CC1	ZINC000045190263	563123471	/nfs/dbraw/zinc/12/34/71/563123471.db2.gz	DFDDIGLLSFAKEV-UHFFFAOYSA-N	2	1	443.526	4.445	1	30		IIEFMP
C[N@@H+](Cc1cccc(C#N)c1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)cc[nH+]2)CC1	ZINC000045190263	563123472	/nfs/dbraw/zinc/12/34/72/563123472.db2.gz	DFDDIGLLSFAKEV-UHFFFAOYSA-N	2	1	443.526	4.445	1	30		IIEFMP
C[N@H+](Cc1ccc(C#N)cc1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)cc[nH+]2)CC1	ZINC000045227360	563125490	/nfs/dbraw/zinc/12/54/90/563125490.db2.gz	LKTLPWNADKOWPG-UHFFFAOYSA-N	2	1	443.526	4.445	1	30		IIEFMP
C[N@@H+](Cc1ccc(C#N)cc1)C1CCN(c2cc(NC(=O)c3cccc(F)c3)cc[nH+]2)CC1	ZINC000045227360	563125492	/nfs/dbraw/zinc/12/54/92/563125492.db2.gz	LKTLPWNADKOWPG-UHFFFAOYSA-N	2	1	443.526	4.445	1	30		IIEFMP
C[N@H+](Cc1ccc(C#N)cc1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)cc[nH+]2)CC1	ZINC000045201294	563124722	/nfs/dbraw/zinc/12/47/22/563124722.db2.gz	MSUGJELGIIRTLE-UHFFFAOYSA-N	2	1	443.526	4.445	1	30		IIEFMP
C[N@@H+](Cc1ccc(C#N)cc1)C1CCN(c2cc(NC(=O)c3ccc(F)cc3)cc[nH+]2)CC1	ZINC000045201294	563124724	/nfs/dbraw/zinc/12/47/24/563124724.db2.gz	MSUGJELGIIRTLE-UHFFFAOYSA-N	2	1	443.526	4.445	1	30		IIEFMP
C[NH2+]Cc1cc(C#CCC[NH+]2CCN(C3CC3)CC2)ccc1Oc1ccc(SC)cc1	ZINC000028825157	563066215	/nfs/dbraw/zinc/06/62/15/563066215.db2.gz	NLDYNKODZYDSNC-UHFFFAOYSA-N	2	1	435.637	4.442	1	30	in-vitro	IIEFMP