smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])[C@H](Cc1c[nH]c[nH+]1)NC(=O)CCNC(=O)CNC(=O)[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000013471964	562965711	/nfs/dbraw/zinc/96/57/11/562965711.db2.gz	OPPIQLUHOPKWGA-AWEZNQCLSA-N	-1	2	484.466	-1.145	1	0		JAAFLM
O=C([O-])[C@H](Cc1c[nH+]c[nH]1)NC(=O)CCNC(=O)CNC(=O)[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000013471964	562965709	/nfs/dbraw/zinc/96/57/09/562965709.db2.gz	OPPIQLUHOPKWGA-AWEZNQCLSA-N	-1	2	484.466	-1.145	1	0		JAAFLM
CC(=O)N[C@@H](Cc1ccc(O[P@](=O)([O-])O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000026158594	563022605	/nfs/dbraw/zinc/02/26/05/563022605.db2.gz	VEXZKKOEFKAIQW-STQMWFEESA-N	-1	2	473.379	-2.833	1	0		JAAFLM
CC(=O)N[C@@H](Cc1ccc(O[P@@](=O)([O-])O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O	ZINC000026158594	563022604	/nfs/dbraw/zinc/02/26/04/563022604.db2.gz	VEXZKKOEFKAIQW-STQMWFEESA-N	-1	2	473.379	-2.833	1	0		JAAFLM
CC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)c1ccc(O[P@](=O)([O-])O)cc1	ZINC000026734791	563034323	/nfs/dbraw/zinc/03/43/23/563034323.db2.gz	PMLNEEMPZWPWNJ-FZMZJTMJSA-N	-1	2	459.352	-2.703	1	0		JAAFLM
CC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CC(N)=O)C(N)=O)c1ccc(O[P@@](=O)([O-])O)cc1	ZINC000026734791	563034322	/nfs/dbraw/zinc/03/43/22/563034322.db2.gz	PMLNEEMPZWPWNJ-FZMZJTMJSA-N	-1	2	459.352	-2.703	1	0		JAAFLM
CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CC1)c1ccc(O[P@](=O)([O-])O)cc1	ZINC000026735062	563034314	/nfs/dbraw/zinc/03/43/14/563034314.db2.gz	RXVBHAIEQMFQFF-JSGCOSHPSA-N	-1	2	485.390	-2.170	1	0		JAAFLM
CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CC1)c1ccc(O[P@@](=O)([O-])O)cc1	ZINC000026735062	563034313	/nfs/dbraw/zinc/03/43/13/563034313.db2.gz	RXVBHAIEQMFQFF-JSGCOSHPSA-N	-1	2	485.390	-2.170	1	0		JAAFLM
CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCC1)c1ccc(O[P@](=O)([O-])O)cc1	ZINC000026737173	563034511	/nfs/dbraw/zinc/03/45/11/563034511.db2.gz	ODUSXUGDCFGWDV-ZFWWWQNUSA-N	-1	2	499.417	-1.780	1	0		JAAFLM
CC(=O)N[C@H](C(=O)NC1(C(=O)N[C@@H](CC(N)=O)C(N)=O)CCC1)c1ccc(O[P@@](=O)([O-])O)cc1	ZINC000026737173	563034510	/nfs/dbraw/zinc/03/45/10/563034510.db2.gz	ODUSXUGDCFGWDV-ZFWWWQNUSA-N	-1	2	499.417	-1.780	1	0		JAAFLM
N=C1NC(=O)[C@@H]2N[C@@H](CN(C=O)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[NH2+][C@@H]2N1	ZINC000027092355	563039598	/nfs/dbraw/zinc/03/95/98/563039598.db2.gz	XDPGBCHACBJAPO-UIBBOPPKSA-N	-1	2	475.462	-2.602	1	0		JAAFLM
N=C1NC(=O)[C@H]2N[C@@H](CN(C=O)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[NH2+][C@@H]2N1	ZINC000027092360	563039582	/nfs/dbraw/zinc/03/95/82/563039582.db2.gz	XDPGBCHACBJAPO-XABYNWHXSA-N	-1	2	475.462	-2.602	1	0		JAAFLM
N=C1NC(=O)[C@@H]2N[C@@H](CN(C=O)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[NH2+][C@H]2N1	ZINC000027092366	563039617	/nfs/dbraw/zinc/03/96/17/563039617.db2.gz	XDPGBCHACBJAPO-CUBALJKWSA-N	-1	2	475.462	-2.602	1	0		JAAFLM
N=C1NC(=O)[C@H]2N[C@@H](CN(C=O)c3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc3)C[NH2+][C@H]2N1	ZINC000027092372	563039620	/nfs/dbraw/zinc/03/96/20/563039620.db2.gz	XDPGBCHACBJAPO-OYNZBZHQSA-N	-1	2	475.462	-2.602	1	0		JAAFLM
O=C(NCCC(O)(P(=O)([O-])O)[P@](=O)([O-])O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1	ZINC000027193733	563041046	/nfs/dbraw/zinc/04/10/46/563041046.db2.gz	JOHOAYPUXSBREZ-KBPBESRZSA-N	-1	2	479.363	-1.026	1	0		JAAFLM
O=C(NCCC(O)(P(=O)([O-])O)[P@@](=O)([O-])O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCC[NH2+]1	ZINC000027193733	563041044	/nfs/dbraw/zinc/04/10/44/563041044.db2.gz	JOHOAYPUXSBREZ-KBPBESRZSA-N	-1	2	479.363	-1.026	1	0		JAAFLM
O=c1cc(I)n([C@@H]2O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000034884194	563117321	/nfs/dbraw/zinc/11/73/21/563117321.db2.gz	VVCMFHKXDUPDFB-YXZULKJRSA-N	-1	2	450.078	-2.130	1	0		JAAFLM
O=c1cc(I)n([C@@H]2O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1	ZINC000034884194	563117320	/nfs/dbraw/zinc/11/73/20/563117320.db2.gz	VVCMFHKXDUPDFB-YXZULKJRSA-N	-1	2	450.078	-2.130	1	0		JAAFLM
O=c1[nH]c(=O)c2c([nH]1)n(C[C@H](O)[C@H](O)[C@H](O)CO)c(=O)c(=O)n2CCCCO[P@](=O)([O-])O	ZINC000035821505	563120555	/nfs/dbraw/zinc/12/05/55/563120555.db2.gz	VBMWXVMDCQWRNO-XKSSXDPKSA-N	-1	2	482.339	-4.496	1	0		JAAFLM
O=c1[nH]c(=O)c2c([nH]1)n(C[C@H](O)[C@H](O)[C@H](O)CO)c(=O)c(=O)n2CCCCO[P@@](=O)([O-])O	ZINC000035821505	563120553	/nfs/dbraw/zinc/12/05/53/563120553.db2.gz	VBMWXVMDCQWRNO-XKSSXDPKSA-N	-1	2	482.339	-4.496	1	0		JAAFLM
C[C@H](CO)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N(C)C)O[C@@H]1CO[P@](=O)([O-])O	ZINC000040874430	563151947	/nfs/dbraw/zinc/15/19/47/563151947.db2.gz	JFTBEQWXDWCEEL-QALRIXGESA-N	-1	2	460.384	-1.627	1	0		JAAFLM
C[C@H](CO)C(=O)N[C@H]1[C@@H](O)[C@H](n2cnc3c2ncnc3N(C)C)O[C@@H]1CO[P@@](=O)([O-])O	ZINC000040874430	563151946	/nfs/dbraw/zinc/15/19/46/563151946.db2.gz	JFTBEQWXDWCEEL-QALRIXGESA-N	-1	2	460.384	-1.627	1	0		JAAFLM
Nc1nc(SCCC2OCCO2)nc2c1ncn2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000045253231	563182025	/nfs/dbraw/zinc/18/20/25/563182025.db2.gz	BNZRIPYKELEFRG-FRJWGUMJSA-N	-1	2	479.408	-1.008	1	0		JAAFLM
Nc1nc(SCCC2OCCO2)nc2c1ncn2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000045253231	563182024	/nfs/dbraw/zinc/18/20/24/563182024.db2.gz	BNZRIPYKELEFRG-FRJWGUMJSA-N	-1	2	479.408	-1.008	1	0		JAAFLM
Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(C(=O)[O-])cc1)c[n+]2[C@@H]1O[C@H](CO[P@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049112033	563202373	/nfs/dbraw/zinc/20/23/73/563202373.db2.gz	IIPLIRRYNLPNLW-XNIJJKJLSA-O	-1	2	498.365	-1.931	1	0		JAAFLM
Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(C(=O)[O-])cc1)c[n+]2[C@@H]1O[C@H](CO[P@@](=O)([O-])O)[C@@H](O)[C@H]1O	ZINC000049112033	563202372	/nfs/dbraw/zinc/20/23/72/563202372.db2.gz	IIPLIRRYNLPNLW-XNIJJKJLSA-O	-1	2	498.365	-1.931	1	0		JAAFLM
N=C1N2C[C@@H](OS(=O)(=O)[O-])C(O)(O)[C@]23NC(=[NH2+])N[C@H]3[C@H](COC(=O)NS(=O)(=O)[O-])N1O	ZINC000100257108	560053398	/nfs/dbraw/zinc/05/33/98/560053398.db2.gz	HUDHMIUZDXZZRC-PGRQXVTRSA-N	-1	2	491.417	-5.099	1	0	endogenous,in-man	JAAFLM
N=C1N2C[C@@H](OS(=O)(=O)[O-])C(O)(O)[C@]23NC(=[NH2+])N[C@@H]3[C@H](COC(=O)NS(=O)(=O)[O-])N1O	ZINC000169398035	560044539	/nfs/dbraw/zinc/04/45/39/560044539.db2.gz	HUDHMIUZDXZZRC-AFCWFEKTSA-N	-1	2	491.417	-5.099	1	0	endogenous,in-man	JAAFLM
N=C1N2C[C@H](OS(=O)(=O)[O-])C(O)(O)[C@]23NC(=[NH2+])N[C@@H]3[C@H](COC(=O)NS(=O)(=O)[O-])N1O	ZINC000197154596	560044332	/nfs/dbraw/zinc/04/43/32/560044332.db2.gz	HUDHMIUZDXZZRC-GNCACROUSA-N	-1	2	491.417	-5.309	1	0	endogenous,in-man	JAAFLM