smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=CN(O)[C@@H](CCCN1C(=O)N[C@@]2(O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)C1=O)C(=O)[O-]	ZINC000015894722	563011816	/nfs/dbraw/zinc/01/18/16/563011816.db2.gz	XXEYMOUSTWPDDB-FUIMDIGMSA-N	-2	2	457.285	-3.455	1	0		JAAFLL
O=CN(O)[C@@H](CCCN1C(=O)N[C@@]2(O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)C1=O)C(=O)[O-]	ZINC000015894722	563011815	/nfs/dbraw/zinc/01/18/15/563011815.db2.gz	XXEYMOUSTWPDDB-FUIMDIGMSA-N	-2	2	457.285	-3.455	1	0		JAAFLL
NS(=O)(=O)c1ccc(CNC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])cc1	ZINC000022925464	563017485	/nfs/dbraw/zinc/01/74/85/563017485.db2.gz	PPNPESCNXDPNPE-UHFFFAOYSA-N	-2	2	460.465	-2.192	1	0		JAAFLL
NS(=O)(=O)c1ccc(CCNC(=O)C[N@@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])cc1	ZINC000022925469	563017491	/nfs/dbraw/zinc/01/74/91/563017491.db2.gz	MDRUXUQQXNFEGJ-UHFFFAOYSA-N	-2	2	474.492	-2.150	1	0		JAAFLL
NS(=O)(=O)c1ccc(CCNC(=O)C[N@H+](CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])cc1	ZINC000022925469	563017490	/nfs/dbraw/zinc/01/74/90/563017490.db2.gz	MDRUXUQQXNFEGJ-UHFFFAOYSA-N	-2	2	474.492	-2.150	1	0		JAAFLL
NS(=O)(=O)c1ccc(CCNC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])cc1	ZINC000022925469	563017489	/nfs/dbraw/zinc/01/74/89/563017489.db2.gz	MDRUXUQQXNFEGJ-UHFFFAOYSA-N	-2	2	474.492	-2.150	1	0		JAAFLL
NS(=O)(=O)c1ccc(NC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])c(F)c1	ZINC000022925473	563017548	/nfs/dbraw/zinc/01/75/48/563017548.db2.gz	VESLPAFULFVXBB-UHFFFAOYSA-N	-2	2	464.428	-1.731	1	0		JAAFLL
NS(=O)(=O)c1ccc(NC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])c(Cl)c1	ZINC000022925479	563017487	/nfs/dbraw/zinc/01/74/87/563017487.db2.gz	UXPULEPNXGJELS-UHFFFAOYSA-N	-2	2	480.883	-1.216	1	0		JAAFLL
NS(=O)(=O)c1nnc(NC(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])s1	ZINC000022925485	563017555	/nfs/dbraw/zinc/01/75/55/563017555.db2.gz	SQBOZXKVBSJTDL-UHFFFAOYSA-N	-2	2	454.443	-3.018	1	0		JAAFLL
Cn1nc(S(N)(=O)=O)s/c1=N/C(=O)CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]	ZINC000022925490	563017481	/nfs/dbraw/zinc/01/74/81/563017481.db2.gz	FGJNMAJEJDHONV-NTCAYCPXSA-N	-2	2	468.470	-3.586	1	0		JAAFLL
O=C([O-])C1=C[C@@H](O[P@](=O)([O-])O)[C@@H](O)[C@H](O[C@](OP(=O)([O-])[O-])(C(=O)[O-])C(F)F)C1	ZINC000026726359	563033948	/nfs/dbraw/zinc/03/39/48/563033948.db2.gz	OHXHNRRSMKIHDJ-XTWHOAMZSA-N	-5	2	458.152	-1.220	1	0		JAAFLL
O=C([O-])C1=C[C@@H](O[P@@](=O)([O-])O)[C@@H](O)[C@H](O[C@](OP(=O)([O-])[O-])(C(=O)[O-])C(F)F)C1	ZINC000026726359	563033946	/nfs/dbraw/zinc/03/39/46/563033946.db2.gz	OHXHNRRSMKIHDJ-XTWHOAMZSA-N	-5	2	458.152	-1.220	1	0		JAAFLL
CC(=O)N[C@H]1[C@@H](O[P@](=O)([O-])O)O[C@H](CO)[C@@H](O)[C@@H]1OCP(=O)([O-])C[C@H](C)C(=O)[O-]	ZINC000029232517	563099164	/nfs/dbraw/zinc/09/91/64/563099164.db2.gz	HDOKBVTXFNRNCV-BCPRKZQJSA-N	-3	2	465.285	-1.988	1	0		JAAFLL
CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O)O[C@H](CO)[C@@H](O)[C@@H]1OCP(=O)([O-])C[C@H](C)C(=O)[O-]	ZINC000029232517	563099163	/nfs/dbraw/zinc/09/91/63/563099163.db2.gz	HDOKBVTXFNRNCV-BCPRKZQJSA-N	-3	2	465.285	-1.988	1	0		JAAFLL
CC(=O)N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@@H](O)[C@@H]1OC[P@@](=O)([O-])C[C@H](C)C(=O)[O-]	ZINC000029232517	563099162	/nfs/dbraw/zinc/09/91/62/563099162.db2.gz	HDOKBVTXFNRNCV-BCPRKZQJSA-N	-3	2	465.285	-1.988	1	0		JAAFLL
CC(=O)N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@@H](O)[C@@H]1OC[P@](=O)([O-])C[C@H](C)C(=O)[O-]	ZINC000029232517	563099161	/nfs/dbraw/zinc/09/91/61/563099161.db2.gz	HDOKBVTXFNRNCV-BCPRKZQJSA-N	-3	2	465.285	-1.988	1	0		JAAFLL
CC(=O)N[C@H]1[C@@H](O[P@](=O)([O-])O)O[C@H](CO)[C@@H](O)[C@@H]1OCP(=O)([O-])C[C@@H](C)C(=O)[O-]	ZINC000029232523	563099150	/nfs/dbraw/zinc/09/91/50/563099150.db2.gz	HDOKBVTXFNRNCV-VDGOXMLNSA-N	-3	2	465.285	-1.988	1	0		JAAFLL
CC(=O)N[C@H]1[C@@H](O[P@@](=O)([O-])O)O[C@H](CO)[C@@H](O)[C@@H]1OCP(=O)([O-])C[C@@H](C)C(=O)[O-]	ZINC000029232523	563099149	/nfs/dbraw/zinc/09/91/49/563099149.db2.gz	HDOKBVTXFNRNCV-VDGOXMLNSA-N	-3	2	465.285	-1.988	1	0		JAAFLL
CC(=O)N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@@H](O)[C@@H]1OC[P@@](=O)([O-])C[C@@H](C)C(=O)[O-]	ZINC000029232523	563099148	/nfs/dbraw/zinc/09/91/48/563099148.db2.gz	HDOKBVTXFNRNCV-VDGOXMLNSA-N	-3	2	465.285	-1.988	1	0		JAAFLL
CC(=O)N[C@H]1[C@@H](OP(=O)([O-])O)O[C@H](CO)[C@@H](O)[C@@H]1OC[P@](=O)([O-])C[C@@H](C)C(=O)[O-]	ZINC000029232523	563099147	/nfs/dbraw/zinc/09/91/47/563099147.db2.gz	HDOKBVTXFNRNCV-VDGOXMLNSA-N	-3	2	465.285	-1.988	1	0		JAAFLL
Cc1cn([C@H]2C[C@@H](O)[C@@H](O[P@](=O)([O-])N[P@](=O)([O-])N[P@](=O)([O-])O)O2)c(=O)[nH]c1=O	ZINC000029560933	563107027	/nfs/dbraw/zinc/10/70/27/563107027.db2.gz	SNDXDQMCPTZXCJ-ATRFCDNQSA-N	-3	2	466.173	-2.060	1	0		JAAFLL
Cc1cn([C@H]2C[C@@H](O)[C@@H](O[P@](=O)([O-])N[P@](=O)([O-])N[P@@](=O)([O-])O)O2)c(=O)[nH]c1=O	ZINC000029560933	563107026	/nfs/dbraw/zinc/10/70/26/563107026.db2.gz	SNDXDQMCPTZXCJ-ATRFCDNQSA-N	-3	2	466.173	-2.060	1	0		JAAFLL
[NH3+][C@H]1[C@H](n2ccc(=O)[nH]c2=S)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@](=O)([O-])O)[C@H]1O	ZINC000035276442	563119925	/nfs/dbraw/zinc/11/99/25/563119925.db2.gz	UWTUUIWWVPWHAA-XVFCMESISA-N	-2	2	499.224	-1.165	1	0	in-vitro	JAAFLL
[NH3+][C@H]1[C@H](n2ccc(=O)[nH]c2=S)O[C@H](CO[P@@](=O)([O-])O[P@@](=O)([O-])O[P@@](=O)([O-])O)[C@H]1O	ZINC000035276442	563119923	/nfs/dbraw/zinc/11/99/23/563119923.db2.gz	UWTUUIWWVPWHAA-XVFCMESISA-N	-2	2	499.224	-1.165	1	0	in-vitro	JAAFLL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])C(F)(F)[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000045289714	563184734	/nfs/dbraw/zinc/18/47/34/563184734.db2.gz	ZNUHGMUPPMHQFK-KQYNXXCUSA-N	-2	2	461.211	-1.042	1	0		JAAFLL
Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])C(F)(F)[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000045289714	563184732	/nfs/dbraw/zinc/18/47/32/563184732.db2.gz	ZNUHGMUPPMHQFK-KQYNXXCUSA-N	-2	2	461.211	-1.042	1	0		JAAFLL
Nc1ccn([C@@H]2O[C@H](CO[P@](=O)([O-])NCCCC(C(=O)[O-])C(=O)O)C[C@H]2O)c(=O)n1	ZINC000045339943	563191267	/nfs/dbraw/zinc/19/12/67/563191267.db2.gz	AGRBGUVOWDZHMP-MKPLZMMCSA-N	-2	2	450.341	-1.254	1	0		JAAFLL
Nc1ccn([C@H]2C[C@H](O)[C@@H](CO[P@](=O)([O-])NCCCC(C(=O)[O-])C(=O)O)O2)c(=O)n1	ZINC000045353029	563192044	/nfs/dbraw/zinc/19/20/44/563192044.db2.gz	XWUDBQRQDXHSQY-HOSYDEDBSA-N	-2	2	450.341	-1.254	1	0		JAAFLL