smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@](=O)([O-])O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)[O-]	ZINC000003990015	561693369	/nfs/dbraw/zinc/69/33/69/561693369.db2.gz	HXSAWUQKNZJUNW-PMACEKPBSA-N	-2	2	503.448	1.986	1	30		KDEFLL
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)NC(=O)c1ccc(C#N)cc1)C(=O)[O-]	ZINC000003990015	561693368	/nfs/dbraw/zinc/69/33/68/561693368.db2.gz	HXSAWUQKNZJUNW-PMACEKPBSA-N	-2	2	503.448	1.986	1	30		KDEFLL
C=C(CC[C@]12O[C@](C(=O)[O-])([C@H](OC(=O)C3CCCCC3)[C@H]1O)[C@](O)(C(=O)[O-])[C@@H](C(=O)[O-])O2)[C@@H](OC(C)=O)[C@H](C)Cc1ccccc1	ZINC000026575985	561799691	/nfs/dbraw/zinc/79/96/91/561799691.db2.gz	GSVARVSEQLLQDR-IHQVGLRUSA-N	-3	2	648.658	1.835	1	30		KDEFLL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579645	561805118	/nfs/dbraw/zinc/80/51/18/561805118.db2.gz	IAKXYQLMAQZTKD-OHLLZRRKSA-N	-2	2	689.512	1.196	1	30		KDEFLL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(CNC(=O)c3cc(Cl)c(O)c(O)c3Cl)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000026579646	561805139	/nfs/dbraw/zinc/80/51/39/561805139.db2.gz	IAKXYQLMAQZTKD-KALHRZORSA-N	-2	2	689.512	1.196	1	30		KDEFLL
O=C([O-])C[NH+](CC(=O)[O-])Cc1cc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc(C[NH+](CC(=O)[O-])CC(=O)[O-])n1	ZINC000073317061	562738104	/nfs/dbraw/zinc/73/81/04/562738104.db2.gz	RZYIIRHQXGLACC-UHFFFAOYSA-N	-2	2	569.570	1.824	1	30		KDEFLL
O=C([O-])CN(CC(=O)[O-])Cc1cc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc(C[NH+](CC(=O)[O-])CC(=O)[O-])n1	ZINC000073317061	562738102	/nfs/dbraw/zinc/73/81/02/562738102.db2.gz	RZYIIRHQXGLACC-UHFFFAOYSA-N	-3	2	569.570	1.824	1	30		KDEFLL
N#Cc1sc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@@H](/C=C/C[n+]2cccc4ccccc42)[C@H]3C(=O)[O-])c2csc(N)n2)C(=O)[O-])c([O-])c1O	ZINC000095542175	562756554	/nfs/dbraw/zinc/75/65/54/562756554.db2.gz	IWONAQBIRHEPBR-AFZPBDNNSA-O	-2	2	736.790	1.783	1	30		KDEFLL
N#Cc1sc([C@H](O/N=C(\C(=O)N[C@@H]2C(=O)N3[C@@H]2SC[C@@H](/C=C/C[n+]2cccc4ccccc42)[C@@H]3C(=O)[O-])c2csc(N)n2)C(=O)[O-])c([O-])c1O	ZINC000095542177	562756546	/nfs/dbraw/zinc/75/65/46/562756546.db2.gz	IWONAQBIRHEPBR-SFIBOHIASA-O	-2	2	736.790	1.783	1	30		KDEFLL
CCOC(=O)[C@@H](CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(Br)c1	ZINC000095544687	562757824	/nfs/dbraw/zinc/75/78/24/562757824.db2.gz	OZOZBSBXGYFXFC-BQIHDKSPSA-N	-2	2	770.593	1.674	1	30		KDEFLL
CCOC(=O)[C@H](CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@H]2SC1)C(=O)c1cc(O)c(O)c(Br)c1	ZINC000095544688	562757785	/nfs/dbraw/zinc/75/77/85/562757785.db2.gz	OZOZBSBXGYFXFC-YMNAKMIOSA-N	-2	2	770.593	1.674	1	30		KDEFLL
CCOC(=O)[C@@H](CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@@H]2SC1)C(=O)c1cc(O)c(O)c(Br)c1	ZINC000095544689	562757793	/nfs/dbraw/zinc/75/77/93/562757793.db2.gz	OZOZBSBXGYFXFC-BKPBNLJPSA-N	-2	2	770.593	1.674	1	30		KDEFLL
CCOC(=O)[C@H](CC1=C(C(=O)[O-])N2C(=O)[C@@H](NC(=O)/C(=N\OC(C)(C)C(=O)[O-])c3csc(N)n3)[C@@H]2SC1)C(=O)c1cc(O)c(O)c(Br)c1	ZINC000095544690	562757791	/nfs/dbraw/zinc/75/77/91/562757791.db2.gz	OZOZBSBXGYFXFC-WFWONDSQSA-N	-2	2	770.593	1.674	1	30		KDEFLL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[NH+]3CCN(c4cc5c(cc4F)c(=O)c(C(=O)[O-])cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000095611443	562785051	/nfs/dbraw/zinc/78/50/51/562785051.db2.gz	LGLRZTXNRGIEGA-MJZMRZDISA-N	-2	2	798.832	1.357	1	30		KDEFLL
Cc1cc(O)c2c(c1O)C(=O)[C@]13[C@@H]([C@H]4c5c(O)c6c(c(O)c5C(=O)[C@@H]1[C@@H]4O)C(=O)C=C(C)C6=O)[C@H](O)CC(=O)C3C2=O	ZINC000100774268	574418644	/nfs/dbraw/zinc/41/86/44/574418644.db2.gz	VNIPLHKVUIWVEN-BTTLWHBDSA-N	-2	2	574.494	1.672	1	30	endogenous,in-man	KDEFLL
Cc1cc(O)c2c(c1O)C(=O)[C@]13[C@@H]([C@H]4c5c(O)c6c(c(O)c5C(=O)[C@@H]1[C@@H]4O)C(=O)C=C(C)C6=O)[C@@H](O)CC(=O)C3C2=O	ZINC000100774271	574418632	/nfs/dbraw/zinc/41/86/32/574418632.db2.gz	VNIPLHKVUIWVEN-ZOLMSGHSSA-N	-2	2	574.494	1.672	1	30	endogenous,in-man	KDEFLL
Cc1cc(O)c2c(c1O)C(=O)[C@@]13[C@@H]4C(=O)c5c(O)c6c(c(O)c5[C@@H]([C@H]4O)[C@@H]1[C@H](O)CC(=O)C3C2=O)C(=O)C(C)=CC6=O	ZINC000100774273	574418626	/nfs/dbraw/zinc/41/86/26/574418626.db2.gz	VNIPLHKVUIWVEN-RBJLYJAOSA-N	-2	2	574.494	1.672	1	30	endogenous,in-man	KDEFLL
Cc1cc(O)c2c(c1O)C(=O)[C@@]13[C@@H]4C(=O)c5c(O)c6c(c(O)c5[C@@H]([C@H]4O)[C@@H]1[C@@H](O)CC(=O)C3C2=O)C(=O)C(C)=CC6=O	ZINC000100774275	574418640	/nfs/dbraw/zinc/41/86/40/574418640.db2.gz	VNIPLHKVUIWVEN-TWBHCDLESA-N	-2	2	574.494	1.672	1	30	endogenous,in-man	KDEFLL
Nc1cc(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3c(O)c(F)c(C(=O)[O-])c(F)c3F)c(O)c12	ZINC000169307967	562853961	/nfs/dbraw/zinc/85/39/61/562853961.db2.gz	YDSSSULQNVANSG-XKZIYDEJSA-N	-3	2	537.406	1.230	1	30		KDEFLL
Cc1cc(NS(=O)(=O)c2ccc(NCNC(=O)C3=C([O-])[C@H]([NH+](C)C)[C@@H]4C[C@@H]5C(=C([O-])c6c(O)cccc6[C@@]5(C)O)C(=O)[C@@]4(O)C3=O)cc2)no1	ZINC000169363744	562864355	/nfs/dbraw/zinc/86/43/55/562864355.db2.gz	KTQQHHGREARLRP-ZHUJDFGWSA-N	-3	2	709.734	1.583	1	30		KDEFLL
CC(C)(O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5C4CC4)CC3)CS[C@H]12)c1csc(N)n1)C(=O)[O-]	ZINC000169366894	562864524	/nfs/dbraw/zinc/86/45/24/562864524.db2.gz	HGCHVFOSRIRASP-LAJQIWBQSA-N	-2	2	842.841	1.494	1	30		KDEFLL
COC(=O)C[C@H](C)[C@@H](O)[C@]1(C(=O)OC)CC(=O)c2c(ccc(-c3ccc4c(c3O)C(=O)C3C(=O)C[C@H](C)[C@@H](O)[C@]3(C(=O)OC)O4)c2O)O1	ZINC000653793317	562912814	/nfs/dbraw/zinc/91/28/14/562912814.db2.gz	VEUBVFCLSOHYHC-ZSIZJZIHSA-N	-2	2	670.620	1.902	1	30		KDEFLL