smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H]1C[NH+](C2CC[NH+](Cc3cc(Br)ccc3O)CC2)C[C@@H](C)O1	ZINC000019888870	564303909	/nfs/dbraw/zinc/30/39/09/564303909.db2.gz	JSYFTNHIHRBLSW-ZIAGYGMSSA-N	2	2	383.330	3.228	50	10		GGCALP
C[C@H]1C[NH+](C2CC[NH+](Cc3cc(Br)ccc3O)CC2)C[C@H](C)O1	ZINC000019888874	564304430	/nfs/dbraw/zinc/30/44/30/564304430.db2.gz	JSYFTNHIHRBLSW-KBPBESRZSA-N	2	2	383.330	3.228	50	10		GGCALP
O=C(NC1CC1)C1CC[NH+](C2CC[NH+](Cc3cc(Cl)ccc3O)CC2)CC1	ZINC000012717271	1399055313	/nfs/dbraw/zinc/05/53/13/1399055313.db2.gz	JNNDOJVKZVDFFW-UHFFFAOYSA-N	2	2	391.943	3.001	50	10		GGCALP
C[N@H+](Cc1nnc(CC2CC[NH2+]CC2)n1-c1ccccc1)Cc1ccccc1O	ZINC000055154963	1406895134	/nfs/dbraw/zinc/89/51/34/1406895134.db2.gz	CYBJNKSWNAKXAX-UHFFFAOYSA-N	2	2	391.519	3.147	50	10		GGCALP
C[N@@H+](Cc1nnc(CC2CC[NH2+]CC2)n1-c1ccccc1)Cc1ccccc1O	ZINC000055154963	1406895138	/nfs/dbraw/zinc/89/51/38/1406895138.db2.gz	CYBJNKSWNAKXAX-UHFFFAOYSA-N	2	2	391.519	3.147	50	10		GGCALP
CC(C)NC(=O)C1CC[NH+](C2CC[NH+](Cc3cc(Cl)ccc3O)CC2)CC1	ZINC000012196893	221166327	/nfs/dbraw/zinc/16/63/27/221166327.db2.gz	OZXOAGPMSDZRIO-UHFFFAOYSA-N	2	2	393.959	3.247	50	10		GGCALP
C[C@@H]1C[N@H+](C2CC[NH+](Cc3cc(Br)ccc3O)CC2)C[C@H](C)O1	ZINC000012363250	564267359	/nfs/dbraw/zinc/26/73/59/564267359.db2.gz	JSYFTNHIHRBLSW-OKILXGFUSA-N	2	2	383.330	3.228	50	10		GGCALP
C[C@@H]1C[N@@H+](C2CC[NH+](Cc3cc(Br)ccc3O)CC2)C[C@H](C)O1	ZINC000012363250	564267362	/nfs/dbraw/zinc/26/73/62/564267362.db2.gz	JSYFTNHIHRBLSW-OKILXGFUSA-N	2	2	383.330	3.228	50	10		GGCALP
OCC[NH+](CCO)Cc1cc(Nc2cc[nH+]c3cc(Cl)ccc23)ccc1O	ZINC000071766933	570651943	/nfs/dbraw/zinc/65/19/43/570651943.db2.gz	SLDTZGRWJMJTDT-UHFFFAOYSA-N	2	2	387.867	3.124	50	10		GGCALP
COc1ccc(C[NH2+]CCc2c[nH]c3ccccc23)cc1C[NH+]1CCOCC1	ZINC000013685270	570774207	/nfs/dbraw/zinc/77/42/07/570774207.db2.gz	WNMVQCDWCHHWHL-UHFFFAOYSA-N	2	2	379.504	3.341	50	10		GGCALP
CN(C)c1ccc(CNc2[nH+]c3ccccc3n2CC[NH+]2CCOCC2)cc1	ZINC000004741714	570400914	/nfs/dbraw/zinc/40/09/14/570400914.db2.gz	JWXOPZMSWSIVNG-UHFFFAOYSA-N	2	2	379.508	3.047	50	10		GGCALP
C[N@H+]1[C@@H](c2ccccc2F)[C@@H](C[NH2+]Cc2cc(Cl)ccc2O)C[C@H]1CO	ZINC000020779029	1399352701	/nfs/dbraw/zinc/35/27/01/1399352701.db2.gz	GNDLHFUIROURJQ-PTSWNOGYSA-N	2	2	378.875	3.328	50	10		GGCALP
C[N@@H+]1[C@@H](c2ccccc2F)[C@@H](C[NH2+]Cc2cc(Cl)ccc2O)C[C@H]1CO	ZINC000020779029	1399352707	/nfs/dbraw/zinc/35/27/07/1399352707.db2.gz	GNDLHFUIROURJQ-PTSWNOGYSA-N	2	2	378.875	3.328	50	10		GGCALP
CCc1[nH]c(CN2CCC[C@@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2)c(C)[nH+]1	ZINC000020908020	1399356708	/nfs/dbraw/zinc/35/67/08/1399356708.db2.gz	UPTPQPIZLDEGIA-HXUWFJFHSA-N	2	2	397.567	3.076	50	10		GGCALP
CCc1[nH]c(CN2CCC[C@H]([NH+]3CCN(c4ccc(OC)cc4)CC3)C2)c(C)[nH+]1	ZINC000020908024	1399356800	/nfs/dbraw/zinc/35/68/00/1399356800.db2.gz	UPTPQPIZLDEGIA-FQEVSTJZSA-N	2	2	397.567	3.076	50	10		GGCALP