smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(N2CC[NH+](CCCNC(=O)[C@@H]3CCCN(c4[nH]c5ccccc5[nH+]4)C3)CC2)cc1	ZINC000033071804	524424153	/nfs/dbraw/zinc/42/41/53/524424153.db2.gz	JEHGVFGTBAKAPT-OAQYLSRUSA-N	2	2	476.625	3.116	50	10		JGCALP
COc1ccc(N2CCN(c3[nH+]ccc4ccc(C(=O)NCCC[NH+]5CCOCC5)cc43)CC2)cc1	ZINC000065001990	524437773	/nfs/dbraw/zinc/43/77/73/524437773.db2.gz	VRPBJYLBOHLGTF-UHFFFAOYSA-N	2	2	489.620	3.022	50	10		JGCALP
COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@@H+]4CCc5ccccc5C4)c3O)CC2)cc1	ZINC000101374184	569795070	/nfs/dbraw/zinc/79/50/70/569795070.db2.gz	GEWFHTRHKLCFSJ-UHFFFAOYSA-N	2	2	461.562	3.235	50	10		JGCALP
COc1ccc(N2CC[NH+](Cc3coc(=O)c(C[N@H+]4CCc5ccccc5C4)c3O)CC2)cc1	ZINC000101374184	569795071	/nfs/dbraw/zinc/79/50/71/569795071.db2.gz	GEWFHTRHKLCFSJ-UHFFFAOYSA-N	2	2	461.562	3.235	50	10		JGCALP
CCC[NH+]1CCN(c2nnc(-n3cccc3C[NH+]3CCN(c4ccc(OC)cc4)CC3)s2)CC1	ZINC000021880817	519860931	/nfs/dbraw/zinc/86/09/31/519860931.db2.gz	DFYKYZLIIFVRPU-UHFFFAOYSA-N	2	2	481.670	3.192	50	10		JGCALP
COC(=O)CC[C@H]1C[N@H+](Cc2cc(OC)ccc2O)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1	ZINC000014983832	523120353	/nfs/dbraw/zinc/12/03/53/523120353.db2.gz	YSQJGQBXQBSHDE-XUZZJYLKSA-N	2	2	497.636	3.375	50	10		JGCALP
COC(=O)CC[C@H]1C[N@@H+](Cc2cc(OC)ccc2O)CC[C@H]1[NH+]1CCN(c2ccccc2OC)CC1	ZINC000014983832	523120359	/nfs/dbraw/zinc/12/03/59/523120359.db2.gz	YSQJGQBXQBSHDE-XUZZJYLKSA-N	2	2	497.636	3.375	50	10		JGCALP
COc1ccc(N2CC[NH+](CCCNC(=O)[C@H]3CCCN(c4[nH]c5ccccc5[nH+]4)C3)CC2)cc1	ZINC000033071808	524423207	/nfs/dbraw/zinc/42/32/07/524423207.db2.gz	JEHGVFGTBAKAPT-NRFANRHFSA-N	2	2	476.625	3.116	50	10		JGCALP
COc1cccc(C[NH+]2CCC3(C[C@H]3C(=O)N3CC[NH+](Cc4cccs4)CC3)CC2)c1O	ZINC000299770401	570175597	/nfs/dbraw/zinc/17/55/97/570175597.db2.gz	SXTZQEMYCNARLA-NRFANRHFSA-N	2	2	455.624	3.409	50	10		JGCALP
COc1cccc(C[NH+]2CCC3(C[C@@H]3C(=O)N3CC[NH+](Cc4cccs4)CC3)CC2)c1O	ZINC000299770404	570175610	/nfs/dbraw/zinc/17/56/10/570175610.db2.gz	SXTZQEMYCNARLA-OAQYLSRUSA-N	2	2	455.624	3.409	50	10		JGCALP
C[N@H+](Cc1cc(I)cc(I)c1O)C1CC[NH+](C)CC1	ZINC000016662865	556149757	/nfs/dbraw/zinc/14/97/57/556149757.db2.gz	IAJFTEUXEMKNJL-UHFFFAOYSA-N	2	2	486.135	3.127	50	10	in-vitro	JGCALP
C[N@@H+](Cc1cc(I)cc(I)c1O)C1CC[NH+](C)CC1	ZINC000016662865	556149759	/nfs/dbraw/zinc/14/97/59/556149759.db2.gz	IAJFTEUXEMKNJL-UHFFFAOYSA-N	2	2	486.135	3.127	50	10	in-vitro	JGCALP
Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@@H+](C)CC3)[NH+](Cc3cc(Cl)ccc3O)C2)n1	ZINC000055091007	569590744	/nfs/dbraw/zinc/59/07/44/569590744.db2.gz	FFBTWMMRHAJCRF-RTWAWAEBSA-N	2	2	490.073	3.352	50	10		JGCALP
Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[N@H+](C)CC3)[NH+](Cc3cc(Cl)ccc3O)C2)n1	ZINC000055091007	569590745	/nfs/dbraw/zinc/59/07/45/569590745.db2.gz	FFBTWMMRHAJCRF-RTWAWAEBSA-N	2	2	490.073	3.352	50	10		JGCALP
Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@@H+](Cc3cc(Cl)ccc3O)C2)n1	ZINC000055091007	569590746	/nfs/dbraw/zinc/59/07/46/569590746.db2.gz	FFBTWMMRHAJCRF-RTWAWAEBSA-N	2	2	490.073	3.352	50	10		JGCALP
Cc1cc(C)nc(S[C@@H]2C[C@@H](C(=O)N3CCC[NH+](C)CC3)[N@H+](Cc3cc(Cl)ccc3O)C2)n1	ZINC000055091007	569590747	/nfs/dbraw/zinc/59/07/47/569590747.db2.gz	FFBTWMMRHAJCRF-RTWAWAEBSA-N	2	2	490.073	3.352	50	10		JGCALP
COc1ccc(O)c(C[NH+]2CCC3(C[C@@H]3C(=O)N3CC[NH+](Cc4cccs4)CC3)CC2)c1	ZINC000299772458	570176011	/nfs/dbraw/zinc/17/60/11/570176011.db2.gz	YMNVJXMACBLKJV-JOCHJYFZSA-N	2	2	455.624	3.409	50	10		JGCALP
COc1ccc(O)c(C[NH+]2CCC3(C[C@H]3C(=O)N3CC[NH+](Cc4cccs4)CC3)CC2)c1	ZINC000299772459	570176000	/nfs/dbraw/zinc/17/60/00/570176000.db2.gz	YMNVJXMACBLKJV-QFIPXVFZSA-N	2	2	455.624	3.409	50	10		JGCALP
COc1ccc(N2CC[NH+](Cc3c(O)c(C[N@@H+]4CCc5ccccc5C4)coc3=O)CC2)cc1	ZINC000101373019	569794745	/nfs/dbraw/zinc/79/47/45/569794745.db2.gz	UJNBBCRESGWSNQ-UHFFFAOYSA-N	2	2	461.562	3.235	50	10		JGCALP
COc1ccc(N2CC[NH+](Cc3c(O)c(C[N@H+]4CCc5ccccc5C4)coc3=O)CC2)cc1	ZINC000101373019	569794746	/nfs/dbraw/zinc/79/47/46/569794746.db2.gz	UJNBBCRESGWSNQ-UHFFFAOYSA-N	2	2	461.562	3.235	50	10		JGCALP
C[NH+](C)CC1CC[NH+](Cc2cc(I)cc(I)c2O)CC1	ZINC000241371336	570053145	/nfs/dbraw/zinc/05/31/45/570053145.db2.gz	MMTFLBZYCGWKOY-UHFFFAOYSA-N	2	2	500.162	3.375	50	10		JGCALP