smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CSCC[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000004256786	552453041	/nfs/dbraw/zinc/45/30/41/552453041.db2.gz	RGYLYUZOGHTBRF-KAMZKSLDSA-N	-1	1	596.710	0.448	40	0	in-vitro	KCABMM
CSCC[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000004256788	552453135	/nfs/dbraw/zinc/45/31/35/552453135.db2.gz	RGYLYUZOGHTBRF-AYVPJYCDSA-N	-1	1	596.710	0.448	40	0	in-vitro	KCABMM
CC(C)C[C@@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000014952083	553522410	/nfs/dbraw/zinc/52/24/10/553522410.db2.gz	ZHUJMSMQIPIPTF-VCFYHUQZSA-N	-1	1	569.659	0.226	40	0	in-vitro	KCABMM
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000014952088	553522438	/nfs/dbraw/zinc/52/24/38/553522438.db2.gz	ZHUJMSMQIPIPTF-LDLZHSJESA-N	-1	1	569.659	0.226	40	0		KCABMM
COc1cc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc(OC)c1OC	ZINC000022610455	553748509	/nfs/dbraw/zinc/74/85/09/553748509.db2.gz	CWDGYRJMYNEYSH-CYBMUJFWSA-N	-1	1	500.512	0.562	40	0		KCABMM
COc1cc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc(OC)c1OC	ZINC000022610457	553748546	/nfs/dbraw/zinc/74/85/46/553748546.db2.gz	CWDGYRJMYNEYSH-ZDUSSCGKSA-N	-1	1	500.512	0.562	40	0		KCABMM
COc1cc(OC)c(-c2coc3cc(O[C@@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC)c([O-])c3c2=O)cc1O	ZINC000031161521	571360733	/nfs/dbraw/zinc/36/07/33/571360733.db2.gz	CVEQISBYHSILGF-SMODIJBHSA-N	-1	1	522.459	0.076	40	0	biogenic,in-vitro	KCABMM
COc1cc(OC)c(-c2coc3cc(O[C@H]4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)c(OC)c([O-])c3c2=O)cc1O	ZINC000031161525	571360738	/nfs/dbraw/zinc/36/07/38/571360738.db2.gz	CVEQISBYHSILGF-KENIJKCASA-N	-1	1	522.459	0.076	40	0	biogenic,in-vitro	KCABMM
NC(=[NH2+])c1ccc2nc(-c3cc(CC(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc(-c4cc(S(N)(=O)=O)ccc4O)c3O)[nH]c2c1	ZINC000043100785	1066244318	/nfs/dbraw/zinc/24/43/18/1066244318.db2.gz	WDJHHCAKBRKCLW-LJQANCHMSA-N	-1	1	596.578	0.826	40	0		KCABMM
CSCC[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(N)=O	ZINC000058522901	554364504	/nfs/dbraw/zinc/36/45/04/554364504.db2.gz	RGYLYUZOGHTBRF-ONTLXTELSA-N	-1	1	596.710	0.448	40	0	in-vitro	KCABMM
COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c([O-])c3c(=O)c2OC)ccc1O	ZINC000059770263	1066241278	/nfs/dbraw/zinc/24/12/78/1066241278.db2.gz	NYTZRFVFIRTFIX-NPVWYNPDSA-N	-1	1	522.459	0.076	40	0	biogenic,in-vitro	KCABMM
COc1cc(-c2oc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(=O)c-3c([O-])c2OC)ccc1O	ZINC000059770263	1066241266	/nfs/dbraw/zinc/24/12/66/1066241266.db2.gz	NYTZRFVFIRTFIX-NPVWYNPDSA-N	-1	1	522.459	0.076	40	0	biogenic,in-vitro	KCABMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]	ZINC000085591240	553684820	/nfs/dbraw/zinc/68/48/20/553684820.db2.gz	PKKIDZFGRQACGB-QORCZRPOSA-N	-1	1	579.654	0.172	40	0		KCABMM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000085591244	553684829	/nfs/dbraw/zinc/68/48/29/553684829.db2.gz	RKYJTDSQXOMDAD-JKXTZXEVSA-N	-1	1	789.931	0.694	40	0		KCABMM
CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000097972805	553967410	/nfs/dbraw/zinc/96/74/10/553967410.db2.gz	MJAFJCRCGVXXTP-DDRRAVBJSA-N	-1	1	581.670	0.322	40	0		KCABMM
CC(C)[C@@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccccc1)C(=O)[O-]	ZINC000097972807	553967452	/nfs/dbraw/zinc/96/74/52/553967452.db2.gz	MJAFJCRCGVXXTP-JAYJDBRPSA-N	-1	1	581.670	0.322	40	0		KCABMM
N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)NCC(=O)[O-]	ZINC000097972891	553967417	/nfs/dbraw/zinc/96/74/17/553967417.db2.gz	PKKIDZFGRQACGB-NDBXHCKUSA-N	-1	1	579.654	0.172	40	0		KCABMM
CSCC[C@H](NC(=O)[C@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@H](CC(=O)[O-])C(=O)N[C@H](Cc1ccccc1)C(N)=O	ZINC000100057712	554197066	/nfs/dbraw/zinc/19/70/66/554197066.db2.gz	RGYLYUZOGHTBRF-GNLZIIPMSA-N	-1	1	596.710	0.448	40	0	in-vitro	KCABMM
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCC(=O)[C@@H](N)Cc3ccc(O)cc3)O[C@H]2[C@H]1OC(=O)CCC(=O)[O-]	ZINC000100078720	554205486	/nfs/dbraw/zinc/20/54/86/554205486.db2.gz	ORJHGYFFFCWLCQ-UFBJZILVSA-N	-1	1	606.485	0.467	40	0		KCABMM
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCC(=O)[C@@H](N)Cc3ccc(O)cc3)O[C@H]2[C@H]1OC(=O)CCC(=O)[O-]	ZINC000100078725	554205510	/nfs/dbraw/zinc/20/55/10/554205510.db2.gz	ORJHGYFFFCWLCQ-SWTWHLBJSA-N	-1	1	606.485	0.467	40	0		KCABMM
CCC[C@@H]1C[C@H](C(=O)N[C@H]([C@H](C)Cl)[C@@H]2O[C@H](SC)[C@H](OP(=O)([O-])[O-])[C@H](O)[C@H]2O)[N@@H+](C)C1	ZINC000102209905	554896574	/nfs/dbraw/zinc/89/65/74/554896574.db2.gz	UFUVLHLTWXBHGZ-YNTZCUSBSA-N	-1	1	504.970	0.507	40	0		KCABMM
CCOC(=O)[C@@H](c1ccc2c(c1)OCO2)[C@@]1(NC(=O)c2ccccc2)C([O-])=C(C(=O)OC)C(=O)[C@H]1C(=O)OC	ZINC000104096970	571373677	/nfs/dbraw/zinc/37/36/77/571373677.db2.gz	BKSGOCQJAOOAJF-SQPXAIMNSA-N	-1	1	539.493	0.961	40	0		KCABMM
CCOC(=O)[C@H](c1ccc2c(c1)OCO2)[C@@]1(NC(=O)c2ccccc2)C([O-])=C(C(=O)OC)C(=O)[C@H]1C(=O)OC	ZINC000104096974	571373675	/nfs/dbraw/zinc/37/36/75/571373675.db2.gz	BKSGOCQJAOOAJF-CRHQVGFKSA-N	-1	1	539.493	0.961	40	0		KCABMM
CCOC(=O)[C@@H](c1ccc2c(c1)OCO2)[C@]1(NC(=O)c2ccccc2)C([O-])=C(C(=O)OC)C(=O)[C@H]1C(=O)OC	ZINC000104096978	571373637	/nfs/dbraw/zinc/37/36/37/571373637.db2.gz	BKSGOCQJAOOAJF-GNKDASKISA-N	-1	1	539.493	0.961	40	0		KCABMM
CCOC(=O)[C@H](c1ccc2c(c1)OCO2)[C@]1(NC(=O)c2ccccc2)C([O-])=C(C(=O)OC)C(=O)[C@H]1C(=O)OC	ZINC000104096983	571373627	/nfs/dbraw/zinc/37/36/27/571373627.db2.gz	BKSGOCQJAOOAJF-PRDGIRARSA-N	-1	1	539.493	0.961	40	0		KCABMM
O=C([O-])CC(=O)OC[C@@H]1O[C@H](Oc2cc(O)c3c(=O)c(-c4ccc(O)cc4)coc3c2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000138108194	571850737	/nfs/dbraw/zinc/85/07/37/571850737.db2.gz	FRAUJUKWSKMNJY-KBNSAFIFSA-N	-1	1	518.427	0.076	40	0	endogenous,in-man	KCABMM
CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CC(=O)[O-])C(=O)Nc1ccc2c(C)cc(=O)oc2c1	ZINC000150340616	571457829	/nfs/dbraw/zinc/45/78/29/571457829.db2.gz	ZILMZAQLFLKJPG-QORCZRPOSA-N	-1	1	711.729	0.350	40	0		KCABMM
COc1cc(-c2oc3cc(O[C@H]4O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2OC)ccc1O	ZINC000253532516	1066283027	/nfs/dbraw/zinc/28/30/27/1066283027.db2.gz	IHGAMZBDEOTTEW-ACJCWMFTSA-N	-1	1	506.416	0.159	40	0	biogenic,in-vitro	KCABMM
COc1cc(-c2oc3cc(O[C@@H]4O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]4O)cc(O)c3c(=O)c2OC)ccc1O	ZINC000253532517	1066283072	/nfs/dbraw/zinc/28/30/72/1066283072.db2.gz	IHGAMZBDEOTTEW-YAZLOMEPSA-N	-1	1	506.416	0.159	40	0	biogenic,in-vitro	KCABMM
CC(C)C[C@H](NC(=O)[C@@H](N)Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)[O-])C(C)C	ZINC000299803384	572138147	/nfs/dbraw/zinc/13/81/47/572138147.db2.gz	MXOJIRCLJBFUPT-FRSCJGFNSA-N	-1	1	658.801	0.009	40	0		KCABMM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000644164304	1066285343	/nfs/dbraw/zinc/28/53/43/1066285343.db2.gz	RKYJTDSQXOMDAD-NLNRSWGQSA-N	-1	1	789.931	0.694	40	0		KCABMM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000644164305	1066284913	/nfs/dbraw/zinc/28/49/13/1066284913.db2.gz	RKYJTDSQXOMDAD-UAWUQBQISA-N	-1	1	789.931	0.694	40	0		KCABMM
CC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccc(O)cc1)C(=O)[O-]	ZINC000644164306	1066284849	/nfs/dbraw/zinc/28/48/49/1066284849.db2.gz	RKYJTDSQXOMDAD-YODCAZGYSA-N	-1	1	789.931	0.694	40	0		KCABMM