smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)N1CCC(C(=O)N2CC[NH+](Cc3ccc4c(c3)OCO4)CC2)CC1	ZINC000020154257	553598535	/nfs/dbraw/zinc/59/85/35/553598535.db2.gz	OEZUVQWOTNYOIN-UHFFFAOYSA-N	1	2	519.580	-0.155	50	0		KBAALO
O=C(Cn1c[n+]([N-][N+](=O)[O-])cn1)Nc1cc(C(F)(F)F)cc(NC(=O)Cn2c[n+](N[N+](=O)[O-])cn2)c1Cl	ZINC000033354096	553928543	/nfs/dbraw/zinc/92/85/43/553928543.db2.gz	MKYPOJWEOSGUPI-UHFFFAOYSA-P	1	2	550.802	-0.925	50	0		KBAALO
COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1	ZINC000070665140	553595730	/nfs/dbraw/zinc/59/57/30/553595730.db2.gz	IEJJQYIOWNZILK-PWRODBHTSA-N	1	2	587.634	-0.573	50	0	biogenic	KBAALO
COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1	ZINC000070665140	553595727	/nfs/dbraw/zinc/59/57/27/553595727.db2.gz	IEJJQYIOWNZILK-PWRODBHTSA-N	1	2	587.634	-0.573	50	0	biogenic	KBAALO
COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1	ZINC000070665143	553595802	/nfs/dbraw/zinc/59/58/02/553595802.db2.gz	IEJJQYIOWNZILK-HBMCJLEFSA-N	1	2	587.634	-0.573	50	0	biogenic	KBAALO
COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1	ZINC000070665143	553595797	/nfs/dbraw/zinc/59/57/97/553595797.db2.gz	IEJJQYIOWNZILK-HBMCJLEFSA-N	1	2	587.634	-0.573	50	0	biogenic	KBAALO
Cc1sc2ncn(CC(=O)NCC[NH+]3CCOCC3)c(=O)c2c1S(=O)(=O)N1CCN(c2ncccn2)CC1	ZINC000101304467	554714413	/nfs/dbraw/zinc/71/44/13/554714413.db2.gz	MBEQZEOQXSLGMN-UHFFFAOYSA-N	1	2	562.678	-0.484	50	0		KBAALO
Cc1[nH]c(=O)[nH]c(=O)c1S(=O)(=O)Nc1ccc(-n2nnc(C(=O)N3CCN(c4cccc[nH+]4)CC3)c2N)cc1	ZINC000101377173	554746691	/nfs/dbraw/zinc/74/66/91/554746691.db2.gz	WACLVPOVRGGMRO-UHFFFAOYSA-N	1	2	552.577	-0.307	50	0		KBAALO
C[C@H](O)C(=O)Nc1c(I)c(C[NH2+]C(CO)CO)c(I)c(C(=O)NC(CO)CO)c1I	ZINC000150340285	571457759	/nfs/dbraw/zinc/45/77/59/571457759.db2.gz	CAXQTUAJQMZMRB-ZETCQYMHSA-N	1	2	763.105	-0.655	50	0		KBAALO
COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1	ZINC000253387747	572282752	/nfs/dbraw/zinc/28/27/52/572282752.db2.gz	IEJJQYIOWNZILK-ACRUOGEOSA-N	1	2	587.634	-0.573	50	0		KBAALO
COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1	ZINC000253387747	572282751	/nfs/dbraw/zinc/28/27/51/572282751.db2.gz	IEJJQYIOWNZILK-ACRUOGEOSA-N	1	2	587.634	-0.573	50	0		KBAALO
COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH]c[nH+]1)NC(=O)OCc1ccccc1	ZINC000253387748	572282731	/nfs/dbraw/zinc/28/27/31/572282731.db2.gz	IEJJQYIOWNZILK-PCCBWWKXSA-N	1	2	587.634	-0.573	50	0		KBAALO
COC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@H](Cc1c[nH+]c[nH]1)NC(=O)OCc1ccccc1	ZINC000253387748	572282730	/nfs/dbraw/zinc/28/27/30/572282730.db2.gz	IEJJQYIOWNZILK-PCCBWWKXSA-N	1	2	587.634	-0.573	50	0		KBAALO
COCCN1CC(=O)N[C@H](C(=O)N2CC[NH+](CCO)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O	ZINC000952856387	1066215601	/nfs/dbraw/zinc/21/56/01/1066215601.db2.gz	BCAVZBCZILFNLP-ZEQRLZLVSA-N	1	2	561.680	-0.751	50	0		KBAALO
C[C@@H]1NC(=O)COc2cccc(c2)CC2(CNC(=O)[C@H](CO)NC(=O)[C@@H]3CCCN3C1=O)CCN(C(=O)Cn1cc[nH+]c1)CC2	ZINC000952856568	1066216121	/nfs/dbraw/zinc/21/61/21/1066216121.db2.gz	OHEHVHGGDGWASL-TUSQITKMSA-N	1	2	623.711	-0.784	50	0		KBAALO
COCCN1CC(=O)N[C@@H](C(=O)N2CC[NH+](CCO)CC2)Cc2ccc(cc2)OCC(=O)N[C@@H](CC(C)C)C1=O	ZINC000952857220	1066217418	/nfs/dbraw/zinc/21/74/18/1066217418.db2.gz	BCAVZBCZILFNLP-BJKOFHAPSA-N	1	2	561.680	-0.751	50	0		KBAALO
CC(C)C[C@@H]1NC(=O)C[C@@H](c2ccccc2)NC(=O)[C@H](C)NC(=O)[C@@H]2C[C@H](NC(=O)C3(Cn4cc[nH+]c4)CC3)CN2C(=O)[C@H](CO)NC1=O	ZINC000952861481	1066219204	/nfs/dbraw/zinc/21/92/04/1066219204.db2.gz	BGOYFHBKZAZWAY-BLECARSGSA-N	1	2	678.791	-0.477	50	0		KBAALO
CC(C)[C@@H]1NC(=O)COc2ccc(cc2)C[C@@H](C(=O)NCCn2cc[nH+]c2)NC(=O)[C@H](C)NC(=O)[C@H]2CCCN2C1=O	ZINC000952862403	1066220595	/nfs/dbraw/zinc/22/05/95/1066220595.db2.gz	PCZHDHGTUPLISN-DLRXVWRPSA-N	1	2	581.674	-0.244	50	0		KBAALO
CCOC(=O)N1CCN(c2nc3cc([nH+]2)CCNC(=O)[C@H](C)NC(=O)[C@@H](C(C)C)NC(=O)CCN3)CC1	ZINC000952864459	1066224310	/nfs/dbraw/zinc/22/43/10/1066224310.db2.gz	HOEJRSTWSPHYQQ-OXJNMPFZSA-N	1	2	518.619	-0.442	50	0		KBAALO