smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000001643830	555707913	/nfs/dbraw/zinc/70/79/13/555707913.db2.gz	ODLOSKQDGGOAJH-NSHDSACASA-N	-2	0	426.393	-0.146	40	0		IBABRL
O=C([O-])CC[C@H](NC(=O)c1ccc(NCc2c[nH]c3nc(=O)[n-]c(=O)c-3n2)cc1)C(=O)[O-]	ZINC000001698171	555710012	/nfs/dbraw/zinc/71/00/12/555710012.db2.gz	KFTXGCKSLKYBTJ-LBPRGKRZSA-N	-3	0	442.388	-0.334	40	0		IBABRL
Nc1nc2ncc(NCc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000002034997	555728339	/nfs/dbraw/zinc/72/83/39/555728339.db2.gz	IAUVIFJNDZCYPY-LLVKDONJSA-N	-2	0	441.404	-0.045	40	0		IBABRL
Nc1nc(=O)c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1)N2	ZINC000004228238	571686113	/nfs/dbraw/zinc/68/61/13/571686113.db2.gz	MSTNYGQPCMXVAQ-NWDGAFQWSA-N	-2	0	445.436	-0.282	40	0	endogenous,world	IBABRL
C[C@H](NC(=O)COCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004293609	555984090	/nfs/dbraw/zinc/98/40/90/555984090.db2.gz	FDNPKSCZFOAEDF-FZMZJTMJSA-N	-2	0	449.416	-0.762	40	0		IBABRL
C[C@@H](NC(=O)COCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004293610	555984053	/nfs/dbraw/zinc/98/40/53/555984053.db2.gz	FDNPKSCZFOAEDF-RISCZKNCSA-N	-2	0	449.416	-0.762	40	0		IBABRL
C[C@H](NC(=O)COCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004293611	569155402	/nfs/dbraw/zinc/15/54/02/569155402.db2.gz	FDNPKSCZFOAEDF-SMDDNHRTSA-N	-2	0	449.416	-0.762	40	0		IBABRL
C[C@@H](NC(=O)COCCN1C(=O)c2ccccc2C1=O)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000004293612	555984108	/nfs/dbraw/zinc/98/41/08/555984108.db2.gz	FDNPKSCZFOAEDF-BXUZGUMPSA-N	-2	0	449.416	-0.762	40	0		IBABRL
Nc1nc2ncc(NCc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)nc2c(=O)[nH]1	ZINC000004771701	556011162	/nfs/dbraw/zinc/01/11/62/556011162.db2.gz	IAUVIFJNDZCYPY-NSHDSACASA-N	-2	0	441.404	-0.045	40	0		IBABRL
O=P([O-])([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3NCc2ccco2)[C@H](O)[C@@H]1O	ZINC000005432461	556052630	/nfs/dbraw/zinc/05/26/30/556052630.db2.gz	WDFCXEWULSQTFC-NFOTXUCKSA-N	-2	0	427.310	-0.240	40	0		IBABRL
O=P([O-])([O-])OC[C@@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccco2)[C@H](O)[C@@H]1O	ZINC000005432462	556052664	/nfs/dbraw/zinc/05/26/64/556052664.db2.gz	WDFCXEWULSQTFC-AYIJCJCZSA-N	-2	0	427.310	-0.240	40	0		IBABRL
O=P([O-])([O-])OC[C@@H]1O[C@H](n2cnc3c2ncnc3NCc2ccco2)[C@@H](O)[C@@H]1O	ZINC000005432464	556052683	/nfs/dbraw/zinc/05/26/83/556052683.db2.gz	WDFCXEWULSQTFC-LIBKGXAOSA-N	-2	0	427.310	-0.240	40	0		IBABRL
O=P([O-])([O-])OC[C@@H]1O[C@@H](n2cnc3c2ncnc3NCc2ccco2)[C@@H](O)[C@@H]1O	ZINC000005432465	556052704	/nfs/dbraw/zinc/05/27/04/556052704.db2.gz	WDFCXEWULSQTFC-XDYICZGBSA-N	-2	0	427.310	-0.240	40	0		IBABRL
[NH3+][C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000005706870	556063623	/nfs/dbraw/zinc/06/36/23/556063623.db2.gz	RXJFSLQVMGYQEL-RDBSUJKOSA-N	-2	0	439.421	-0.954	40	0		IBABRL
[NH3+][C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000005706871	556063577	/nfs/dbraw/zinc/06/35/77/556063577.db2.gz	RXJFSLQVMGYQEL-HZSPNIEDSA-N	-2	0	439.421	-0.954	40	0		IBABRL
[NH3+][C@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000005706872	556063563	/nfs/dbraw/zinc/06/35/63/556063563.db2.gz	RXJFSLQVMGYQEL-MCIONIFRSA-N	-2	0	439.421	-0.954	40	0		IBABRL
[NH3+][C@H](CCC(=O)[O-])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-]	ZINC000005706873	556063678	/nfs/dbraw/zinc/06/36/78/556063678.db2.gz	RXJFSLQVMGYQEL-MGPQQGTHSA-N	-2	0	439.421	-0.954	40	0		IBABRL
Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])cc3)cnc2n1	ZINC000008619395	556193226	/nfs/dbraw/zinc/19/32/26/556193226.db2.gz	ODLOSKQDGGOAJH-LLVKDONJSA-N	-2	0	426.393	-0.146	40	0		IBABRL
[NH3+][C@@H](CCC(=O)[O-])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000015721206	556545038	/nfs/dbraw/zinc/54/50/38/556545038.db2.gz	RXJFSLQVMGYQEL-IHRRRGAJSA-N	-2	0	439.421	-0.954	40	0		IBABRL
O=C([O-])CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])c1ccccc1N(CC(=O)[O-])CC(=O)[O-]	ZINC000022065786	527606096	/nfs/dbraw/zinc/60/60/96/527606096.db2.gz	FZOMSGHPGOZGKU-UHFFFAOYSA-N	-4	0	441.393	-0.976	40	0	in-vitro	IBABRL
Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)([O-])O[C@H]2[C@H]1OC(=O)CCC(=O)[O-]	ZINC000031475195	557287015	/nfs/dbraw/zinc/28/70/15/557287015.db2.gz	QNPSLGPIZRJDAN-UISLRAPISA-N	-2	0	429.282	-0.402	40	0		IBABRL
O=c1c(O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]2O)c(-c2ccc(O)cc2)oc2cc([O-])cc(O)c12	ZINC000036389504	565109765	/nfs/dbraw/zinc/10/97/65/565109765.db2.gz	JPUKWEQWGBDDQB-LQSBFMDOSA-N	-2	0	448.380	-0.245	40	0	endogenous,in-man	IBABRL
Nc1nc(N)c(C(=O)CCc2ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc2)c(=O)[nH]1	ZINC000077301930	568784937	/nfs/dbraw/zinc/78/49/37/568784937.db2.gz	GQMLDZYRTDSOMZ-LLVKDONJSA-N	-2	0	431.405	-0.202	40	0	in-vitro	IBABRL
Cc1cc(=O)oc2cc(O[C@@H]3O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3OS(=O)(=O)[O-])ccc12	ZINC000077311367	556998662	/nfs/dbraw/zinc/99/86/62/556998662.db2.gz	KXFGAGHGBXFEAT-ZHMBSYLPSA-N	-2	0	432.359	-0.800	40	0	in-vitro	IBABRL
COC(=O)C([O-])=C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)c(C)cc1S(=O)(=O)[O-]	ZINC000102967493	557311067	/nfs/dbraw/zinc/31/10/67/557311067.db2.gz	MISRINPOFPSLSB-JTQLQIEISA-N	-2	0	435.794	-0.066	40	0		IBABRL
COC(=O)C([O-])=C(C(=O)OC)C(=O)C(=O)Nc1cc(Cl)c(C)cc1S(=O)(=O)[O-]	ZINC000102967495	557310959	/nfs/dbraw/zinc/31/09/59/557310959.db2.gz	MISRINPOFPSLSB-SNVBAGLBSA-N	-2	0	435.794	-0.066	40	0		IBABRL
O=C1[N-]S(=O)(=O)c2cc(S(=O)(=O)c3ccc4c(c3)S(=O)(=O)[N-]C4=O)ccc21	ZINC000144572673	568941247	/nfs/dbraw/zinc/94/12/47/568941247.db2.gz	OLKDBNLBVYWURX-UHFFFAOYSA-N	-2	0	428.425	-0.616	40	0		IBABRL
O=C([O-])CN([C@@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426232	568865296	/nfs/dbraw/zinc/86/52/96/568865296.db2.gz	PDCIVEFYXSSXKQ-NXEZZACHSA-N	-2	0	427.840	-0.729	40	0		IBABRL
O=C([O-])CN([C@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426233	568865329	/nfs/dbraw/zinc/86/53/29/568865329.db2.gz	PDCIVEFYXSSXKQ-UWVGGRQHSA-N	-2	0	427.840	-0.729	40	0		IBABRL
O=C([O-])CN([C@H]1CS(=O)(=O)C[C@H]1O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426234	568865250	/nfs/dbraw/zinc/86/52/50/568865250.db2.gz	PDCIVEFYXSSXKQ-VHSXEESVSA-N	-2	0	427.840	-0.729	40	0		IBABRL
O=C([O-])CN([C@@H]1CS(=O)(=O)C[C@@H]1O)S(=O)(=O)c1cc(C(=O)[O-])ccc1Cl	ZINC000575426235	568865227	/nfs/dbraw/zinc/86/52/27/568865227.db2.gz	PDCIVEFYXSSXKQ-ZJUUUORDSA-N	-2	0	427.840	-0.729	40	0		IBABRL
Cc1cc(=O)oc2cc(O[C@H]3O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]3OS(=O)(=O)[O-])ccc12	ZINC000584578729	568897536	/nfs/dbraw/zinc/89/75/36/568897536.db2.gz	KXFGAGHGBXFEAT-NJURLYQPSA-N	-2	0	432.359	-0.800	40	0		IBABRL
Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]3OS(=O)(=O)[O-])ccc12	ZINC000584578730	568897590	/nfs/dbraw/zinc/89/75/90/568897590.db2.gz	KXFGAGHGBXFEAT-USRAEIGSSA-N	-2	0	432.359	-0.800	40	0		IBABRL