smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)NCc1nc2ccc(C(=O)N[C@H](C[P@@](=O)([O-])O)C(=O)[O-])cc2n1C	ZINC000003587269	204014805	/nfs/dbraw/zinc/01/48/05/204014805.db2.gz	LHFFAAQARRZPHB-LLVKDONJSA-N	-2	0	398.312	-0.430	1	0		GBAFRL
O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@H](COP(=O)([O-])[O-])O2)cc1Br	ZINC000003871104	204021185	/nfs/dbraw/zinc/02/11/85/204021185.db2.gz	LHLHVDBXXZVYJT-LYFYHCNISA-N	-2	0	387.079	-0.943	1	0		GBAFRL
O=c1[nH]c2c(n3cc(P(=O)([O-])[O-])nc13)Cc1c-2cccc1Cc1nn[nH]n1	ZINC000003937074	204020741	/nfs/dbraw/zinc/02/07/41/204020741.db2.gz	LWLAOBAISBHIQP-UHFFFAOYSA-N	-2	0	385.280	-0.499	1	0		GBAFRL
CC(C)C[C@H](NC(=O)CC[C@H]([NH3+])C(=O)[O-])C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000013648967	206985554	/nfs/dbraw/zinc/98/55/54/206985554.db2.gz	GGZDBQOQWFZMPG-DCAQKATOSA-N	-2	0	389.405	-0.856	1	0		GBAFRL
Nc1ncnc2c1ncn2CCC(COP(=O)([O-])[O-])COP(=O)([O-])[O-]	ZINC000013805498	207001752	/nfs/dbraw/zinc/00/17/52/207001752.db2.gz	SLRPJQQQZLCDQJ-UHFFFAOYSA-N	-4	0	397.221	-0.367	1	0		GBAFRL
CNc1ncnc2c1ncn2CC(COP(=O)([O-])[O-])COP(=O)([O-])[O-]	ZINC000013864015	207002893	/nfs/dbraw/zinc/00/28/93/207002893.db2.gz	MDQIDHFIWVGBNJ-UHFFFAOYSA-N	-4	0	397.221	-0.297	1	0		GBAFRL
CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@H]([C@H](C)OS(=O)(=O)[O-])[C@@H]2C1	ZINC000014766045	206296031	/nfs/dbraw/zinc/29/60/31/206296031.db2.gz	HZYSJDYRQDXUAB-KADJCCMJSA-N	-2	0	394.427	-0.410	1	0	in-vitro	GBAFRL
CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@@H](C)OS(=O)(=O)[O-])[C@@H]2C1	ZINC000014766046	204541925	/nfs/dbraw/zinc/54/19/25/204541925.db2.gz	HZYSJDYRQDXUAB-PMVVWTBXSA-N	-2	0	394.427	-0.410	1	0		GBAFRL
CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@H](C)OS(=O)(=O)[O-])[C@@H]2C1	ZINC000014766048	560225944	/nfs/dbraw/zinc/22/59/44/560225944.db2.gz	HZYSJDYRQDXUAB-HKPALBBZSA-N	-2	0	394.427	-0.410	1	0	in-vitro	GBAFRL
CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)CCC(=O)[O-]	ZINC000014952643	207033677	/nfs/dbraw/zinc/03/36/77/207033677.db2.gz	VOLXXCBURAGGCD-LBPRGKRZSA-N	-2	0	385.398	-0.235	1	0		GBAFRL
Cc1nc(C)c(N2CCN(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC2)c(=O)[nH]1	ZINC000017256917	210208347	/nfs/dbraw/zinc/20/83/47/210208347.db2.gz	IRWDTEWCJYOAMI-NSHDSACASA-N	-2	0	381.389	-0.464	1	0		GBAFRL
CC(=O)NCCSC1=C(C(=O)[O-])N2C(=O)[C@@H]([C@@H](C)OS(=O)(=O)[O-])[C@H]2C1	ZINC000026502118	204844777	/nfs/dbraw/zinc/84/47/77/204844777.db2.gz	HZYSJDYRQDXUAB-YNEQXMIYSA-N	-2	0	394.427	-0.410	1	0		GBAFRL
O=C([O-])c1cc(OC(C(=O)[O-])C(=O)[O-])cc(O[C@@H](C(=O)[O-])[P@](=O)([O-])O)c1	ZINC000026717804	207317933	/nfs/dbraw/zinc/31/79/33/207317933.db2.gz	FAKOXXUOHIZFQH-GFCCVEGCSA-N	-5	0	394.181	-0.731	1	0		GBAFRL
O=C([O-])c1cc(OC(C(=O)[O-])C(=O)[O-])cc(O[C@H](C(=O)[O-])[P@](=O)([O-])O)c1	ZINC000026717809	207318408	/nfs/dbraw/zinc/31/84/08/207318408.db2.gz	FAKOXXUOHIZFQH-LBPRGKRZSA-N	-5	0	394.181	-0.731	1	0		GBAFRL
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC[C@@H](NN)C(=O)[O-])C(=O)[O-]	ZINC000028019410	207335237	/nfs/dbraw/zinc/33/52/37/207335237.db2.gz	WFLUBSNMJBDVLO-ZNMIVQPWSA-N	-2	0	394.428	-0.610	1	0		GBAFRL
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1[C@H](C(=O)[O-])[C@H]1C(=O)[O-]	ZINC000036178725	205008328	/nfs/dbraw/zinc/00/83/28/205008328.db2.gz	BXVKAWWDHCXMHN-LSJOCFKGSA-N	-2	0	385.373	-0.749	1	0		GBAFRL
CC(C)(C)OC(=O)NCC(=O)N1CCC[C@@H](C(=O)N2[C@H](C(=O)[O-])[C@H]2C(=O)[O-])C1	ZINC000040764112	210795443	/nfs/dbraw/zinc/79/54/43/210795443.db2.gz	SCPATJLBCMHCBD-USWWRNFRSA-N	-2	0	399.400	-0.502	1	0		GBAFRL
O=P([O-])([O-])O[C@H](CNS(=O)(=O)c1ccc(F)cc1)CN1CCOCC1	ZINC000040900995	205075376	/nfs/dbraw/zinc/07/53/76/205075376.db2.gz	PQONZGNIVZDUAK-GFCCVEGCSA-N	-2	0	398.349	-0.086	1	0		GBAFRL
C[C@@H](CS(=O)(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])N1C(=O)c2ccccc2C1=O	ZINC000043009819	210804980	/nfs/dbraw/zinc/80/49/80/210804980.db2.gz	OUXWLAPKCJUWHL-JOYOIKCWSA-N	-2	0	398.393	-0.092	1	0		GBAFRL
Nc1nc2c(ncn2CCCCO[P@@](=O)([O-])OP(=O)([O-])[O-])c(N)n1	ZINC000043069070	205082784	/nfs/dbraw/zinc/08/27/84/205082784.db2.gz	UMTKDBGAITUVJV-UHFFFAOYSA-N	-3	0	382.210	-0.003	1	0		GBAFRL
CCCCCOC(=O)[N-]c1nc(=O)n([C@H]2O[C@H](C(=O)[O-])[C@@H](O)[C@H]2O)cc1F	ZINC000049785252	205129630	/nfs/dbraw/zinc/12/96/30/205129630.db2.gz	VBWHLMRYSVZNPF-WYFGTUCQSA-N	-2	0	389.336	-0.175	1	0		GBAFRL
O=c1nc(NO)ccn1[C@@H]1C=C[C@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O1	ZINC000058632355	222054179	/nfs/dbraw/zinc/05/41/79/222054179.db2.gz	GOUGYYIMQAEYAT-SVRRBLITSA-N	-3	0	385.162	-0.276	1	0		GBAFRL
COc1ccc(-c2cn([C@@H]3O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H]3O)nn2)cc1	ZINC000066076730	205240351	/nfs/dbraw/zinc/24/03/51/205240351.db2.gz	BRPNPQMHYLBSIK-AAVRWANBSA-N	-2	0	387.285	-0.318	1	0		GBAFRL
COc1nc(N)nc2c1ncn2[C@@H]1O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@]1(C)F	ZINC000072107112	222205474	/nfs/dbraw/zinc/20/54/74/222205474.db2.gz	VUNCOZXWJZLZRM-GSWPYSDESA-N	-2	0	393.268	-0.487	1	0		GBAFRL
C[C@H](N[C@H](CNC(=O)c1ccccc1)C(=O)[O-])C(=O)N1CCC[C@H]1C(=O)[O-]	ZINC000095555672	222354964	/nfs/dbraw/zinc/35/49/64/222354964.db2.gz	MODSILRAHWLEIJ-YUTCNCBUSA-N	-2	0	377.397	-0.077	1	0		GBAFRL
Nc1ccn([C@@H]2CS[C@@H](CO[P@@](=O)([O-])OP(=O)([O-])[O-])O2)c(=O)n1	ZINC000098043975	209245079	/nfs/dbraw/zinc/24/50/79/209245079.db2.gz	AAHOBGDTTMOZKD-BQBZGAKWSA-N	-3	0	389.219	-0.360	1	0	in-man	GBAFRL
Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])[O-])C(S)C(=S)[C@H]1N2	ZINC000100028703	574417203	/nfs/dbraw/zinc/41/72/03/574417203.db2.gz	HPEUEJRPDGMIMY-TYEAWYSZSA-N	-2	0	395.359	-0.124	1	0	endogenous,in-man	GBAFRL
Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H](COP(=O)([O-])[O-])C(S)C(=S)[C@H]1N2	ZINC000100028707	574417205	/nfs/dbraw/zinc/41/72/05/574417205.db2.gz	HPEUEJRPDGMIMY-JJVZEJPGSA-N	-2	0	395.359	-0.124	1	0	endogenous,in-man	GBAFRL
Nc1nc(=O)c2c([nH]1)N[C@@H]1O[C@@H](COP(=O)([O-])[O-])C(S)C(=S)[C@@H]1N2	ZINC000100205890	571802647	/nfs/dbraw/zinc/80/26/47/571802647.db2.gz	HPEUEJRPDGMIMY-CRGLPSSASA-N	-2	0	395.359	-0.537	1	0	endogenous,in-vivo	GBAFRL