smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCN1c2ccccc2S/C1=C\c1cc(C)[n+](CCC[NH+]2CCOCC2)c(C)c1	ZINC000033402483	568514543	/nfs/dbraw/zinc/51/45/43/568514543.db2.gz	DXOJIJLGTYJXEG-UHFFFAOYSA-N	2	2	410.607	4.244	50	10		HICALP
CC1(C)CC([NH2+]Cc2cc(Br)cc(Br)c2O)CC(C)(C)[NH2+]1	ZINC000023549767	558781923	/nfs/dbraw/zinc/78/19/23/558781923.db2.gz	ZMLCXPUQRIPZAZ-UHFFFAOYSA-N	2	2	420.189	4.316	50	10		HICALP
O=c1oc2c(ccc(O)c2C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)c2ccccc12	ZINC000006759710	569113281	/nfs/dbraw/zinc/11/32/81/569113281.db2.gz	HHKCGQNUROAIGC-UHFFFAOYSA-N	2	2	414.505	4.406	50	10		HICALP
COc1ccc([C@H]([NH2+]Cc2ccccc2C[NH+]2CCOCC2)c2ccccc2)c(O)c1	ZINC000095940767	568661750	/nfs/dbraw/zinc/66/17/50/568661750.db2.gz	KHPJBQZMHZIIAN-AREMUKBSSA-N	2	2	418.537	4.112	50	10		HICALP
Cc1cc2oc(=O)c3c(c2c(O)c1C[N@H+](C)C[C@@H]1CCC[NH+]2CCCC[C@H]12)CCCC3	ZINC000524731847	569212411	/nfs/dbraw/zinc/21/24/11/569212411.db2.gz	MLGRFMUBLHDUBI-PGRDOPGGSA-N	2	2	424.585	4.382	50	10		HICALP
Cc1cc2oc(=O)c3c(c2c(O)c1C[N@@H+](C)C[C@@H]1CCC[NH+]2CCCC[C@H]12)CCCC3	ZINC000524731847	569212412	/nfs/dbraw/zinc/21/24/12/569212412.db2.gz	MLGRFMUBLHDUBI-PGRDOPGGSA-N	2	2	424.585	4.382	50	10		HICALP
Cc1cc2oc(=O)c3c(c2c(O)c1C[NH+](C)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12)CCCC3	ZINC000524731847	569212413	/nfs/dbraw/zinc/21/24/13/569212413.db2.gz	MLGRFMUBLHDUBI-PGRDOPGGSA-N	2	2	424.585	4.382	50	10		HICALP
Cc1cc2oc(=O)c3c(c2c(O)c1C[NH+](C)C[C@@H]1CCC[N@H+]2CCCC[C@H]12)CCCC3	ZINC000524731847	569212414	/nfs/dbraw/zinc/21/24/14/569212414.db2.gz	MLGRFMUBLHDUBI-PGRDOPGGSA-N	2	2	424.585	4.382	50	10		HICALP
C[N@@H+](Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)C[C@@H]1CCC[NH+]2CCCC[C@H]12	ZINC000409414831	559250767	/nfs/dbraw/zinc/25/07/67/559250767.db2.gz	XSASIJSJOSWKIN-HTAPYJJXSA-N	2	2	410.558	4.074	50	10		HICALP
C[N@H+](Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)C[C@@H]1CCC[NH+]2CCCC[C@H]12	ZINC000409414831	559250768	/nfs/dbraw/zinc/25/07/68/559250768.db2.gz	XSASIJSJOSWKIN-HTAPYJJXSA-N	2	2	410.558	4.074	50	10		HICALP
C[NH+](Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)C[C@@H]1CCC[N@@H+]2CCCC[C@H]12	ZINC000409414831	559250769	/nfs/dbraw/zinc/25/07/69/559250769.db2.gz	XSASIJSJOSWKIN-HTAPYJJXSA-N	2	2	410.558	4.074	50	10		HICALP
C[NH+](Cc1c(O)ccc2c3c(c(=O)oc21)CCCC3)C[C@@H]1CCC[N@H+]2CCCC[C@H]12	ZINC000409414831	559250770	/nfs/dbraw/zinc/25/07/70/559250770.db2.gz	XSASIJSJOSWKIN-HTAPYJJXSA-N	2	2	410.558	4.074	50	10		HICALP
COc1ccc([C@@H]([NH2+]Cc2ccccc2C[NH+]2CCOCC2)c2ccccc2)c(O)c1	ZINC000095940768	568661678	/nfs/dbraw/zinc/66/16/78/568661678.db2.gz	KHPJBQZMHZIIAN-SANMLTNESA-N	2	2	418.537	4.112	50	10		HICALP
O=c1oc2c(ccc(O)c2C[NH2+]C2CC[NH+](Cc3ccccc3)CC2)c2c1CCCC2	ZINC000006759484	569112998	/nfs/dbraw/zinc/11/29/98/569112998.db2.gz	YFHFINGOEOJUJF-UHFFFAOYSA-N	2	2	418.537	4.132	50	10		HICALP