smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc(OC)c1O	ZINC000004349710	565088169	/nfs/dbraw/zinc/08/81/69/565088169.db2.gz	JMFWYRWPJVEZPV-AVGVHVDKSA-N	-3	2	508.432	-0.227	40	0	biogenic,in-vitro	KBABLL
O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000013527347	561717433	/nfs/dbraw/zinc/71/74/33/561717433.db2.gz	GKVHYBAWZAYQDO-XVFCMESISA-N	-3	2	500.208	-0.719	40	0	in-vitro	KBABLL
O=c1[nH]c(=S)ccn1[C@@H]1O[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000013527347	561717432	/nfs/dbraw/zinc/71/74/32/561717432.db2.gz	GKVHYBAWZAYQDO-XVFCMESISA-N	-3	2	500.208	-0.719	40	0	in-vitro	KBABLL
CCOc1ccc(C[C@H](CN(CC[NH+](CC(=O)[O-])CC(=O)[O-])CC(=O)[O-])[NH+](CC(=O)[O-])CC(=O)[O-])cc1	ZINC000022851765	553760738	/nfs/dbraw/zinc/76/07/38/553760738.db2.gz	AQOXEJNYXXLRQQ-QGZVFWFLSA-N	-3	2	527.527	-0.675	40	0	fda	KBABLL
CC1=NC(=NNc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])C(CO[P@](=O)([O-])O)=C(C=O)C1=O	ZINC000038175434	554273991	/nfs/dbraw/zinc/27/39/91/554273991.db2.gz	WARIPKKTQPDRAP-VKAVYKQESA-N	-3	2	511.383	-0.446	40	0		KBABLL
CC1=NC(=NNc2cc(S(=O)(=O)[O-])ccc2S(=O)(=O)[O-])C(CO[P@@](=O)([O-])O)=C(C=O)C1=O	ZINC000038175434	554273989	/nfs/dbraw/zinc/27/39/89/554273989.db2.gz	WARIPKKTQPDRAP-VKAVYKQESA-N	-3	2	511.383	-0.446	40	0		KBABLL
O=C([O-])CN(CC[N@@H+](CC(=O)[O-])CC(=O)N[C@H](C(=O)[O-])c1ccccc1)CC(=O)N[C@H](C(=O)[O-])c1ccccc1	ZINC000104834482	571386808	/nfs/dbraw/zinc/38/68/08/571386808.db2.gz	XLERABOXKNKAEC-ZEQRLZLVSA-N	-3	2	558.544	-0.356	40	0		KBABLL
O=C([O-])CN(CC[N@H+](CC(=O)[O-])CC(=O)N[C@H](C(=O)[O-])c1ccccc1)CC(=O)N[C@H](C(=O)[O-])c1ccccc1	ZINC000104834482	571386807	/nfs/dbraw/zinc/38/68/07/571386807.db2.gz	XLERABOXKNKAEC-ZEQRLZLVSA-N	-3	2	558.544	-0.356	40	0		KBABLL
O=C([O-])CN(CC[N@@H+](CC(=O)[O-])CC(=O)N[C@H](C(=O)[O-])c1ccccc1)CC(=O)N[C@@H](C(=O)[O-])c1ccccc1	ZINC000104834485	571386774	/nfs/dbraw/zinc/38/67/74/571386774.db2.gz	XLERABOXKNKAEC-PSWAGMNNSA-N	-3	2	558.544	-0.356	40	0		KBABLL
O=C([O-])CN(CC[N@H+](CC(=O)[O-])CC(=O)N[C@H](C(=O)[O-])c1ccccc1)CC(=O)N[C@@H](C(=O)[O-])c1ccccc1	ZINC000104834485	571386773	/nfs/dbraw/zinc/38/67/73/571386773.db2.gz	XLERABOXKNKAEC-PSWAGMNNSA-N	-3	2	558.544	-0.356	40	0		KBABLL
O=C([O-])CN(CC[N@@H+](CC(=O)[O-])CC(=O)N[C@@H](C(=O)[O-])c1ccccc1)CC(=O)N[C@H](C(=O)[O-])c1ccccc1	ZINC000104834485	571386771	/nfs/dbraw/zinc/38/67/71/571386771.db2.gz	XLERABOXKNKAEC-PSWAGMNNSA-N	-3	2	558.544	-0.356	40	0		KBABLL
O=C([O-])CN(CC[N@H+](CC(=O)[O-])CC(=O)N[C@@H](C(=O)[O-])c1ccccc1)CC(=O)N[C@H](C(=O)[O-])c1ccccc1	ZINC000104834485	571386769	/nfs/dbraw/zinc/38/67/69/571386769.db2.gz	XLERABOXKNKAEC-PSWAGMNNSA-N	-3	2	558.544	-0.356	40	0		KBABLL
O=C([O-])CN(CC[N@@H+](CC(=O)[O-])CC(=O)N[C@@H](C(=O)[O-])c1ccccc1)CC(=O)N[C@@H](C(=O)[O-])c1ccccc1	ZINC000222075966	571604721	/nfs/dbraw/zinc/60/47/21/571604721.db2.gz	XLERABOXKNKAEC-DNQXCXABSA-N	-3	2	558.544	-0.356	40	0		KBABLL
O=C([O-])CN(CC[N@H+](CC(=O)[O-])CC(=O)N[C@@H](C(=O)[O-])c1ccccc1)CC(=O)N[C@@H](C(=O)[O-])c1ccccc1	ZINC000222075966	571604720	/nfs/dbraw/zinc/60/47/20/571604720.db2.gz	XLERABOXKNKAEC-DNQXCXABSA-N	-3	2	558.544	-0.356	40	0		KBABLL
O=c1[nH]c(=S)ccn1[C@@H]1O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])C(F)(F)[P@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC001529045113	1066233933	/nfs/dbraw/zinc/23/39/33/1066233933.db2.gz	DFGBPSGNGNHNQM-YDLFOAGRSA-N	-3	2	534.216	-0.802	40	0		KBABLL
O=c1[nH]c(=S)ccn1[C@@H]1O[C@@H](CO[P@](=O)([O-])O[P@](=O)([O-])C(F)(F)[P@@](=O)([O-])O)[C@H](O)[C@@H]1O	ZINC001529045113	1066233919	/nfs/dbraw/zinc/23/39/19/1066233919.db2.gz	DFGBPSGNGNHNQM-YDLFOAGRSA-N	-3	2	534.216	-0.802	40	0		KBABLL
COc1ccc(C[C@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)cc1	ZINC001529045264	1066233762	/nfs/dbraw/zinc/23/37/62/1066233762.db2.gz	NAOOKSUYYURDKQ-OLXNTDPGSA-N	-2	2	711.455	-0.443	40	0		KBABLL
COc1ccc(C[C@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)cc1	ZINC001529045264	1066233747	/nfs/dbraw/zinc/23/37/47/1066233747.db2.gz	NAOOKSUYYURDKQ-OLXNTDPGSA-N	-2	2	711.455	-0.443	40	0		KBABLL
COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O[C@@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1	ZINC001529045274	1066233994	/nfs/dbraw/zinc/23/39/94/1066233994.db2.gz	NAOOKSUYYURDKQ-QPOXQSEXSA-N	-2	2	711.455	-0.443	40	0		KBABLL
COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O[C@@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1	ZINC001529045274	1066233975	/nfs/dbraw/zinc/23/39/75/1066233975.db2.gz	NAOOKSUYYURDKQ-QPOXQSEXSA-N	-2	2	711.455	-0.443	40	0		KBABLL
COc1ccc(C[C@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)cc1	ZINC001529045275	1066233390	/nfs/dbraw/zinc/23/33/90/1066233390.db2.gz	NAOOKSUYYURDKQ-SYMLNIKLSA-N	-2	2	711.455	-0.443	40	0		KBABLL
COc1ccc(C[C@H]([NH3+])C(=O)N[C@H]2[C@@H](O)[C@@H](n3cnc4c3ncnc4N(C)C)O[C@H]2CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)cc1	ZINC001529045275	1066233378	/nfs/dbraw/zinc/23/33/78/1066233378.db2.gz	NAOOKSUYYURDKQ-SYMLNIKLSA-N	-2	2	711.455	-0.443	40	0		KBABLL
COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@](=O)([O-])O)O[C@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1	ZINC001529045277	1066233810	/nfs/dbraw/zinc/23/38/10/1066233810.db2.gz	NAOOKSUYYURDKQ-YVJCIAGASA-N	-2	2	711.455	-0.443	40	0		KBABLL
COc1ccc(C[C@H]([NH3+])C(=O)N[C@@H]2[C@H](CO[P@](=O)([O-])O[P@](=O)([O-])O[P@@](=O)([O-])O)O[C@H](n3cnc4c3ncnc4N(C)C)[C@H]2O)cc1	ZINC001529045277	1066233794	/nfs/dbraw/zinc/23/37/94/1066233794.db2.gz	NAOOKSUYYURDKQ-YVJCIAGASA-N	-2	2	711.455	-0.443	40	0		KBABLL