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@H](NC(=O)[C@H](C(C)C)N(C)C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C	ZINC000003946361	561689989	/nfs/dbraw/zinc/68/99/89/561689989.db2.gz	XSAKVDNHFRWJKS-IIZANFQQSA-N	0	3	640.870	2.495	10	0	in-man	KEAEHN
CC(C)[C@H](NC(=O)[C@H](C(C)C)N(C)C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C)C(C)C	ZINC000003952747	552423643	/nfs/dbraw/zinc/42/36/43/552423643.db2.gz	QMCOCIWNMHBIIA-LROMGURASA-N	0	3	606.853	2.093	10	0	investigational	KEAEHN
CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@@H](O)c2ccc(cc2)O[C@H]1C(C)C)N(C)C	ZINC000004098498	560195759	/nfs/dbraw/zinc/19/57/59/560195759.db2.gz	STKZKAJIJHJDCQ-NBLGMFQSSA-N	0	3	552.716	2.442	10	0	in-vitro	KEAEHN
CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@H](O)c2ccc(cc2)O[C@H]1C(C)C)N(C)C	ZINC000004098499	560195791	/nfs/dbraw/zinc/19/57/91/560195791.db2.gz	STKZKAJIJHJDCQ-HJJAOGADSA-N	0	3	552.716	2.442	10	0	in-vitro	KEAEHN
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4N(C)C3)(C(C)C)C(=O)N12	ZINC000004215648	561694392	/nfs/dbraw/zinc/69/43/92/561694392.db2.gz	SEALOBQTUQIVGU-QNIJNHAOSA-N	0	3	563.699	2.131	10	0	world	KEAEHN
CCN1CCC[C@@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2c1=O	ZINC000009935759	553318639	/nfs/dbraw/zinc/31/86/39/553318639.db2.gz	ONYJPZNUTCRTIS-SOLBZPMBSA-N	0	3	509.698	2.034	10	0		KEAEHN
CCN1CCC[C@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2c1=O	ZINC000009935768	553318596	/nfs/dbraw/zinc/31/85/96/553318596.db2.gz	ONYJPZNUTCRTIS-JZXOWHBKSA-N	0	3	509.698	2.034	10	0		KEAEHN
CCN1CCC(N2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)CC1	ZINC000014981913	561752870	/nfs/dbraw/zinc/75/28/70/561752870.db2.gz	ZJJWDJMQIMCFMX-CTNGQTDRSA-N	0	3	508.545	2.500	10	0		KEAEHN
Cc1ccc(Cn2c3nnc(CCC(=O)NCCCN4CCN(C)CC4)n3c3ccccc3c2=O)cc1	ZINC000020378212	553643590	/nfs/dbraw/zinc/64/35/90/553643590.db2.gz	JPWIAUIBQORBSB-UHFFFAOYSA-N	0	3	501.635	2.087	10	0		KEAEHN
CN1CCN(CCCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2Cl)CC1	ZINC000020378271	553643538	/nfs/dbraw/zinc/64/35/38/553643538.db2.gz	IBTZJLVVOHZPBM-UHFFFAOYSA-N	0	3	522.053	2.432	10	0		KEAEHN
CN1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000029747089	553846763	/nfs/dbraw/zinc/84/67/63/553846763.db2.gz	LUZRJRNZXALNLM-AVXQAASESA-N	0	3	583.689	2.081	10	0	in-vitro	KEAEHN
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCCN3CCN(C)CC3)c3ccccc32)c(C)c1C	ZINC000071334287	562719607	/nfs/dbraw/zinc/71/96/07/562719607.db2.gz	NKYZPXWNGDIHCJ-QFIPXVFZSA-N	0	3	500.665	2.358	10	0		KEAEHN
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCCN3CCN(C)CC3)c3ccccc32)c(C)c1C	ZINC000071334290	562719584	/nfs/dbraw/zinc/71/95/84/562719584.db2.gz	NKYZPXWNGDIHCJ-JOCHJYFZSA-N	0	3	500.665	2.358	10	0		KEAEHN
COC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H](CN(C)C)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077287273	553659038	/nfs/dbraw/zinc/65/90/38/553659038.db2.gz	HLOVYAMOGATVJD-UBDIJFAUSA-N	0	3	579.643	2.099	10	0	in-vitro	KEAEHN
COC(=O)[C@H]1O[C@@H](Oc2ccc([C@H](CN(C)C)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077287275	553659023	/nfs/dbraw/zinc/65/90/23/553659023.db2.gz	HLOVYAMOGATVJD-AZTXDDMZSA-N	0	3	579.643	2.099	10	0	in-vitro	KEAEHN
COc1ccc([C@@H]2[C@H](C(=O)NCCCN3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC	ZINC000101235239	554690399	/nfs/dbraw/zinc/69/03/99/554690399.db2.gz	BNNYPBNFGINMKJ-KAYWLYCHSA-N	0	3	540.661	2.385	10	0		KEAEHN
COc1ccc([C@@H]2[C@@H](C(=O)NCCCN3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC	ZINC000101235244	554690405	/nfs/dbraw/zinc/69/04/05/554690405.db2.gz	BNNYPBNFGINMKJ-RRPNLBNLSA-N	0	3	540.661	2.385	10	0		KEAEHN
COc1ccc([C@H]2[C@H](C(=O)NCCCN3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC	ZINC000101235246	554690376	/nfs/dbraw/zinc/69/03/76/554690376.db2.gz	BNNYPBNFGINMKJ-SXOMAYOGSA-N	0	3	540.661	2.385	10	0		KEAEHN
COc1ccc([C@H]2[C@@H](C(=O)NCCCN3CCN(C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC	ZINC000101235250	554690373	/nfs/dbraw/zinc/69/03/73/554690373.db2.gz	BNNYPBNFGINMKJ-SVBPBHIXSA-N	0	3	540.661	2.385	10	0		KEAEHN
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NCCN4CCCC4)CC3)c21	ZINC000101326021	554729252	/nfs/dbraw/zinc/72/92/52/554729252.db2.gz	ZFCLXCWBDPIPQP-UHFFFAOYSA-N	0	3	541.512	2.361	10	0		KEAEHN
CN1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000103787373	555478224	/nfs/dbraw/zinc/47/82/24/555478224.db2.gz	LUZRJRNZXALNLM-TYNKTBETSA-N	0	3	583.689	2.081	10	0		KEAEHN
CCN1CCC[C@@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2c1=O	ZINC000105838351	571409016	/nfs/dbraw/zinc/40/90/16/571409016.db2.gz	ONYJPZNUTCRTIS-XYJFISCASA-N	0	3	509.698	2.034	10	0		KEAEHN
C=CC(=O)N1CC[C@H](Oc2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1	ZINC000211929824	571577044	/nfs/dbraw/zinc/57/70/44/571577044.db2.gz	QKDCLUARMDUUKN-DEOSSOPVSA-N	0	3	562.719	2.263	10	0		KEAEHN
CCN1CCC[C@@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2c1=O	ZINC000245261326	572223024	/nfs/dbraw/zinc/22/30/24/572223024.db2.gz	ONYJPZNUTCRTIS-JFIYKMOQSA-N	0	3	509.698	2.034	10	0		KEAEHN
CN1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000248031188	572252551	/nfs/dbraw/zinc/25/25/51/572252551.db2.gz	LUZRJRNZXALNLM-JMWHCZOQSA-N	0	3	583.689	2.081	10	0		KEAEHN
CN1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000248031195	572252571	/nfs/dbraw/zinc/25/25/71/572252571.db2.gz	LUZRJRNZXALNLM-UHWWQAMQSA-N	0	3	583.689	2.081	10	0	in-vitro	KEAEHN