smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C[NH+]2CCC(C)(C#N)CC2)ccc1OC[C@H](O)C[NH+]1CCOCC1	ZINC000095503132	559082732	/nfs/dbraw/zinc/08/27/32/559082732.db2.gz	SEMYLWFLKXQSER-LJQANCHMSA-N	2	2	403.523	1.893	50	30		HDEALP
COc1cccc(C[NH+]2CCC(C)(C#N)CC2)c1OC[C@@H](O)C[NH+]1CCOCC1	ZINC000095512502	559084317	/nfs/dbraw/zinc/08/43/17/559084317.db2.gz	GHCIZXHMLLQNFD-IBGZPJMESA-N	2	2	403.523	1.893	50	30		HDEALP
COc1ccc(C[NH+]2CCC(C#N)CC2)cc1OC[C@H](O)CN1CC[NH+](C)CC1	ZINC000095506125	559083164	/nfs/dbraw/zinc/08/31/64/559083164.db2.gz	FVDWSLNNAIWEEZ-HXUWFJFHSA-N	2	2	402.539	1.418	50	30		HDEALP
COc1ccc(C[NH+]2CCC(C#N)CC2)cc1OC[C@H](O)C[NH+]1CCN(C)CC1	ZINC000095506125	559083166	/nfs/dbraw/zinc/08/31/66/559083166.db2.gz	FVDWSLNNAIWEEZ-HXUWFJFHSA-N	2	2	402.539	1.418	50	30		HDEALP
N#CCCN1CCC[N@H+](CCC#N)CCN(CCC#N)CCC[NH+](CCC#N)CC1	ZINC000095628194	559087801	/nfs/dbraw/zinc/08/78/01/559087801.db2.gz	QZNUDSSYXIZLKI-UHFFFAOYSA-N	2	2	412.586	1.643	50	30		HDEALP
N#CCCN1CCC[N@@H+](CCC#N)CCN(CCC#N)CCC[NH+](CCC#N)CC1	ZINC000095628194	559087802	/nfs/dbraw/zinc/08/78/02/559087802.db2.gz	QZNUDSSYXIZLKI-UHFFFAOYSA-N	2	2	412.586	1.643	50	30		HDEALP
COc1ccc(C[NH+]2CCC(C#N)CC2)cc1OC[C@@H](O)CN1CC[NH+](C)CC1	ZINC000095506124	559083180	/nfs/dbraw/zinc/08/31/80/559083180.db2.gz	FVDWSLNNAIWEEZ-FQEVSTJZSA-N	2	2	402.539	1.418	50	30		HDEALP
COc1ccc(C[NH+]2CCC(C#N)CC2)cc1OC[C@@H](O)C[NH+]1CCN(C)CC1	ZINC000095506124	559083181	/nfs/dbraw/zinc/08/31/81/559083181.db2.gz	FVDWSLNNAIWEEZ-FQEVSTJZSA-N	2	2	402.539	1.418	50	30		HDEALP
COc1ccc(C[NH+]2CCC(C#N)CC2)c(OC[C@H](O)CN2CC[NH+](C)CC2)c1	ZINC000095531314	559087062	/nfs/dbraw/zinc/08/70/62/559087062.db2.gz	ZTWQTFABVWPABM-HXUWFJFHSA-N	2	2	402.539	1.418	50	30		HDEALP
COc1ccc(C[NH+]2CCC(C#N)CC2)c(OC[C@H](O)C[NH+]2CCN(C)CC2)c1	ZINC000095531314	559087063	/nfs/dbraw/zinc/08/70/63/559087063.db2.gz	ZTWQTFABVWPABM-HXUWFJFHSA-N	2	2	402.539	1.418	50	30		HDEALP
CC(=NNC(N)=[NH2+])c1ccc(NC(=O)Nc2ccc(C(C)=NNC(N)=[NH2+])cc2)cc1	ZINC000013981739	558610554	/nfs/dbraw/zinc/61/05/54/558610554.db2.gz	HCAQGQIHBFVVIX-LYXAAFRTSA-N	2	2	408.470	1.745	50	30	in-vitro	HDEALP
COc1cc(C[NH+]2CCC(C)(C#N)CC2)ccc1OC[C@@H](O)C[NH+]1CCOCC1	ZINC000095503133	559082738	/nfs/dbraw/zinc/08/27/38/559082738.db2.gz	SEMYLWFLKXQSER-IBGZPJMESA-N	2	2	403.523	1.893	50	30		HDEALP
COc1ccc(C[NH+]2CCC(C#N)CC2)c(OC[C@@H](O)CN2CC[NH+](C)CC2)c1	ZINC000095531313	559087111	/nfs/dbraw/zinc/08/71/11/559087111.db2.gz	ZTWQTFABVWPABM-FQEVSTJZSA-N	2	2	402.539	1.418	50	30		HDEALP
COc1ccc(C[NH+]2CCC(C#N)CC2)c(OC[C@@H](O)C[NH+]2CCN(C)CC2)c1	ZINC000095531313	559087112	/nfs/dbraw/zinc/08/71/12/559087112.db2.gz	ZTWQTFABVWPABM-FQEVSTJZSA-N	2	2	402.539	1.418	50	30		HDEALP
N#Cc1ccc(N2CCC[C@@H]([NH+]3CCN(CC[N@@H+]4CCCOCC4)CC3)C2=O)cc1	ZINC000170610749	569245439	/nfs/dbraw/zinc/24/54/39/569245439.db2.gz	CVWOCCDSLYVTGT-JOCHJYFZSA-N	2	2	411.550	1.394	50	30		HDEALP
N#Cc1ccc(N2CCC[C@@H]([NH+]3CCN(CC[N@H+]4CCCOCC4)CC3)C2=O)cc1	ZINC000170610749	569245440	/nfs/dbraw/zinc/24/54/40/569245440.db2.gz	CVWOCCDSLYVTGT-JOCHJYFZSA-N	2	2	411.550	1.394	50	30		HDEALP
CC[NH+](CC(=O)NCCS(=O)(=O)CCNC(=O)C[N@@H+](CC)C1CC1)C1CC1	ZINC000328590023	569414935	/nfs/dbraw/zinc/41/49/35/569414935.db2.gz	WJEKHRWTRHGNCM-UHFFFAOYSA-N	2	2	402.561	1.283	50	30		HDEALP
CC[NH+](CC(=O)NCCS(=O)(=O)CCNC(=O)C[N@H+](CC)C1CC1)C1CC1	ZINC000328590023	569414937	/nfs/dbraw/zinc/41/49/37/569414937.db2.gz	WJEKHRWTRHGNCM-UHFFFAOYSA-N	2	2	402.561	1.283	50	30		HDEALP
CCCC12CN3CC(C[NH+](C1)CC3)/C2=N\N=C1/C2CN3CC1(CCC)C[N@@H+](C2)CC3	ZINC000022943492	519893258	/nfs/dbraw/zinc/89/32/58/519893258.db2.gz	QYMXGIQKYCMGAQ-CDTUYSNOSA-N	2	2	412.626	1.878	50	30		HDEALP
CCCC12CN3CC(C[NH+](C1)CC3)/C2=N\N=C1/C2CN3CC1(CCC)C[N@H+](C2)CC3	ZINC000022943492	519893266	/nfs/dbraw/zinc/89/32/66/519893266.db2.gz	QYMXGIQKYCMGAQ-CDTUYSNOSA-N	2	2	412.626	1.878	50	30		HDEALP
COc1cccc(C[NH+]2CCC(C)(C#N)CC2)c1OC[C@H](O)C[NH+]1CCOCC1	ZINC000095512501	559084288	/nfs/dbraw/zinc/08/42/88/559084288.db2.gz	GHCIZXHMLLQNFD-LJQANCHMSA-N	2	2	403.523	1.893	50	30		HDEALP
N#Cc1ccc(N2CCC[C@H]([NH+]3CCN(CC[N@@H+]4CCCOCC4)CC3)C2=O)cc1	ZINC000170610748	569245451	/nfs/dbraw/zinc/24/54/51/569245451.db2.gz	CVWOCCDSLYVTGT-QFIPXVFZSA-N	2	2	411.550	1.394	50	30		HDEALP
N#Cc1ccc(N2CCC[C@H]([NH+]3CCN(CC[N@H+]4CCCOCC4)CC3)C2=O)cc1	ZINC000170610748	569245453	/nfs/dbraw/zinc/24/54/53/569245453.db2.gz	CVWOCCDSLYVTGT-QFIPXVFZSA-N	2	2	411.550	1.394	50	30		HDEALP