smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)CCNC(=O)[C@@H]1C[C@@H]([N-]S(=O)(=O)c2cccs2)CCN1C(=O)c1csc(C)n1	ZINC000004151671	291709249	/nfs/dbraw/zinc/70/92/49/291709249.db2.gz	TZYGOKGESOBXAP-ZFWWWQNUSA-N	-1	3	500.624	1.144	10	0		KDAEHM
COC1=CC(=O)c2c(O)c3c(c([O-])c2C1=O)O[C@]1(Oc2c(O)c4c(cc(C)oc4=O)cc2[C@@H]2O[C@@H]21)[C@@H]3O	ZINC000008552225	561705667	/nfs/dbraw/zinc/70/56/67/561705667.db2.gz	MRNNMFMPNANLHB-FEVSWUGISA-N	-1	3	508.391	1.782	10	0	in-vitro	KDAEHM
COC1=CC(=O)c2c(O)c3c(c([O-])c2C1=O)O[C@]1(Oc2c(O)c4c(cc(C)oc4=O)cc2[C@@H]2O[C@@H]21)[C@H]3O	ZINC000008552226	561705665	/nfs/dbraw/zinc/70/56/65/561705665.db2.gz	MRNNMFMPNANLHB-ALJFMCDRSA-N	-1	3	508.391	1.782	10	0	in-vitro	KDAEHM
CC(C)C[C@H](N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)[O-])C(C)C	ZINC000013541649	553469739	/nfs/dbraw/zinc/46/97/39/553469739.db2.gz	UBBRXQXPXQRQDT-CMOCDZPBSA-N	-1	3	506.644	1.549	10	0		KDAEHM
CCOC(=O)CNC(=O)[C@@H](CSC(=O)N([O-])c1ccc(Br)cc1)NC(=O)CC[C@@H](N)C(=O)OCC	ZINC000026387424	561784747	/nfs/dbraw/zinc/78/47/47/561784747.db2.gz	PYPKSBBTQSNXLR-HZPDHXFCSA-N	-1	3	577.454	1.333	10	0		KDAEHM
CCOC(=O)CNC(=O)[C@@H](CSC(=O)N([O-])c1ccc(Br)cc1)NC(=O)CC[C@H](N)C(=O)OCC	ZINC000026387431	561784786	/nfs/dbraw/zinc/78/47/86/561784786.db2.gz	PYPKSBBTQSNXLR-JKSUJKDBSA-N	-1	3	577.454	1.333	10	0		KDAEHM
CC(C)(C)NC(=O)[C@@H]1C[C@@H]2SCC[C@@H]2CN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)[C@@H](CS(=O)(=O)c1ccc(F)cc1)[N-]S(C)(=O)=O	ZINC000026740906	561818127	/nfs/dbraw/zinc/81/81/27/561818127.db2.gz	LYXPKYLWOJGHAC-CMMBNUEMSA-N	-1	3	712.932	1.716	10	0		KDAEHM
CC(C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)N)C(=O)NCCNc1cccc2c1cccc2S(=O)(=O)[O-]	ZINC000071788509	553639552	/nfs/dbraw/zinc/63/95/52/553639552.db2.gz	VSFQXERNKOZUFR-BUKVSMQUSA-N	-1	3	533.651	1.094	10	0		KDAEHM
COc1ccccc1OCCNC[C@@H](COc1cccc2[nH]c3ccccc3c21)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077285390	553657915	/nfs/dbraw/zinc/65/79/15/553657915.db2.gz	PUVQFGCELBOSRN-KSTZOEQESA-N	-1	3	582.606	1.655	10	0	in-vitro	KDAEHM
COc1ccccc1OCCNC[C@H](COc1cccc2[nH]c3ccccc3c21)O[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O	ZINC000077285397	553658143	/nfs/dbraw/zinc/65/81/43/553658143.db2.gz	PUVQFGCELBOSRN-KJMOBLRUSA-N	-1	3	582.606	1.655	10	0	in-vitro	KDAEHM
CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000077291821	553659340	/nfs/dbraw/zinc/65/93/40/553659340.db2.gz	CXZPBEVCAUGOGC-JZPTXXQUSA-N	-1	3	615.687	1.440	10	0	in-vitro	KDAEHM
CN1C[C@H](C(=O)N[C@]2(C)O[C@@]3(O)[C@H](CCC(=O)[O-])NC(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000077291824	553659362	/nfs/dbraw/zinc/65/93/62/553659362.db2.gz	CXZPBEVCAUGOGC-NWJKDWQISA-N	-1	3	615.687	1.440	10	0	in-vitro	KDAEHM
COC(=O)[C@@H]1O[C@H](Oc2cc([O-])cc(I)c2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000077301287	553661047	/nfs/dbraw/zinc/66/10/47/553661047.db2.gz	OASKASZRFUXVAA-RXYDEIHYSA-N	-1	3	552.270	1.069	10	0	in-vitro	KDAEHM
COc1ccc(C[C@H]2C(=O)N[C@@H](C)C(=O)N(C)[C@H]3Cc4ccc(cc4)Oc4cc(ccc4[O-])C[C@@H](C(=O)N[C@H](C)C(=O)N[C@@H](C)C(=O)N2C)N(C)C3=O)cc1	ZINC000095610651	562784561	/nfs/dbraw/zinc/78/45/61/562784561.db2.gz	VXVGFMUNENQGFW-LZQLRFBTSA-N	-1	3	756.857	1.543	10	0	biogenic,in-vitro	KDAEHM
COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@]([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)C(=O)N3)cc1OC	ZINC000103587727	555451838	/nfs/dbraw/zinc/45/18/38/555451838.db2.gz	DDIMNXOYCJSFQG-XMMPIXPASA-N	-1	3	611.555	1.443	10	0		KDAEHM
COc1ccc(CCn2c3c(c(=O)[nH]c2=O)[C@@]([N-]S(=O)(=O)c2ccc(NC(C)=O)cc2)(C(F)(F)F)C(=O)N3)cc1OC	ZINC000103587731	555451860	/nfs/dbraw/zinc/45/18/60/555451860.db2.gz	DDIMNXOYCJSFQG-DEOSSOPVSA-N	-1	3	611.555	1.443	10	0		KDAEHM
CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000150339140	571457273	/nfs/dbraw/zinc/45/72/73/571457273.db2.gz	ORICVOOXZDVFIP-JREWWWNGSA-N	-1	3	656.641	1.651	10	0		KDAEHM
CC(=O)N[C@@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000150339141	571457257	/nfs/dbraw/zinc/45/72/57/571457257.db2.gz	ORICVOOXZDVFIP-KPZJPFGQSA-N	-1	3	656.641	1.651	10	0		KDAEHM
CC(=O)N[C@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000150339142	571457275	/nfs/dbraw/zinc/45/72/75/571457275.db2.gz	ORICVOOXZDVFIP-KXHQNRMNSA-N	-1	3	656.641	1.651	10	0		KDAEHM
CC(=O)N[C@@H]1[C@@H](OC[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000150339144	571457233	/nfs/dbraw/zinc/45/72/33/571457233.db2.gz	ORICVOOXZDVFIP-TXDSBXPGSA-N	-1	3	656.641	1.651	10	0		KDAEHM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)C(C)C)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000150666541	562849014	/nfs/dbraw/zinc/84/90/14/562849014.db2.gz	QSBGWDDCOJYQGY-UBFUHMFGSA-N	-1	3	774.920	1.187	10	0		KDAEHM
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](N)C(C)C)C(=O)N[C@H](Cc1c[nH]cn1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](Cc1ccccc1)C(=O)[O-]	ZINC000150666541	562849013	/nfs/dbraw/zinc/84/90/13/562849013.db2.gz	QSBGWDDCOJYQGY-UBFUHMFGSA-N	-1	3	774.920	1.187	10	0		KDAEHM