smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1c(C)c2c(c(O)c1C/C=C(\C)CNCP(=O)([O-])[O-])C(=O)OC2	ZINC000040566191	205072261	/nfs/dbraw/zinc/07/22/61/205072261.db2.gz	SDULPTOQJFBJCY-RUDMXATFSA-N	-2	3	371.326	1.593	1	0		FDAFHL
Nc1nc2c(ncn2CCC[C@H](c2ccccc2)P(=O)([O-])[O-])c(N)n1	ZINC000001633701	204015271	/nfs/dbraw/zinc/01/52/71/204015271.db2.gz	HYOVJIHXUBOORU-LLVKDONJSA-N	-2	3	362.330	1.690	1	0		FDAFHL
CCCCOCCOc1ccc(Cc2c([O-])[nH]c(=S)[n-]c2=O)cc1	ZINC000101282137	209223185	/nfs/dbraw/zinc/22/31/85/209223185.db2.gz	NAPPFJRDHLONMQ-UHFFFAOYSA-N	-2	3	350.440	1.572	1	0		FDAFHL
O=c1c(O)c(-c2ccc([O-])cc2)oc2cc([O-])cc(OCC(CO)CO)c12	ZINC000085569489	291044971	/nfs/dbraw/zinc/04/49/71/291044971.db2.gz	CKWDJUXQLYZQCT-UHFFFAOYSA-N	-2	3	374.345	1.556	1	0	biogenic,in-vitro	FDAFHL
Nc1ncnc2c1nc(/C=C/CP(=O)([O-])[O-])n2CCc1ccccc1	ZINC000040937001	208276573	/nfs/dbraw/zinc/27/65/73/208276573.db2.gz	JNKQJBWMDXSRTH-QPJJXVBHSA-N	-2	3	359.326	1.842	1	0		FDAFHL
CCCCCCc1ccc[n+](CC(P(=O)([O-])[O-])P(=O)([O-])[O-])c1	ZINC000035825529	208138122	/nfs/dbraw/zinc/13/81/22/208138122.db2.gz	ZCVGKIMKEYSBKN-UHFFFAOYSA-O	-3	3	352.284	1.778	1	0		FDAFHL
Nc1ncnc2c1nc(NCCP(=O)([O-])[O-])n2CCc1ccccc1	ZINC000040938116	208276453	/nfs/dbraw/zinc/27/64/53/208276453.db2.gz	JQPDOKOMLNXFEN-UHFFFAOYSA-N	-2	3	362.330	1.241	1	0		FDAFHL
CCCC[C@@H]([NH2+]Cc1c(COP(=O)([O-])[O-])cnc(C)c1[O-])C(=O)[O-]	ZINC000006349815	207137055	/nfs/dbraw/zinc/13/70/55/207137055.db2.gz	NHVFCSUYJRWFNW-GFCCVEGCSA-N	-3	3	362.319	1.438	1	0	in-vivo	FDAFHL
CCCn1c([O-])c2[n-]c(-c3ccc(C=CC(=O)OC)cc3)nc2nc1=O	ZINC000013472999	211036316	/nfs/dbraw/zinc/03/63/16/211036316.db2.gz	QOQGMXBUBIXOLQ-RMKNXTFCSA-N	-2	3	354.366	1.676	1	0		FDAFHL
[NH3+][C@H](Cc1nc2cc(C(F)(F)F)ccc2n1CP(=O)([O-])[O-])C(=O)[O-]	ZINC000013862699	211063535	/nfs/dbraw/zinc/06/35/35/211063535.db2.gz	WVMUCXKOPOQJBH-SSDOTTSWSA-N	-2	3	367.220	1.145	1	0		FDAFHL
[NH3+][C@@H](Cc1cc(Br)ccc1CCP(=O)([O-])[O-])C(=O)[O-]	ZINC000001535750	210360626	/nfs/dbraw/zinc/36/06/26/210360626.db2.gz	VAJLDMIOULHVNJ-JTQLQIEISA-N	-2	3	352.121	1.124	1	0		FDAFHL
CCCn1c([O-])c2[n-]c(-c3ccc(OCC(=O)OC)cc3)nc2nc1=O	ZINC000013473002	211035600	/nfs/dbraw/zinc/03/56/00/211035600.db2.gz	ODCPSSJTGJRWRN-UHFFFAOYSA-N	-2	3	358.354	1.042	1	0		FDAFHL
[NH3+][C@H](Cc1cc(Br)ccc1CCP(=O)([O-])[O-])C(=O)[O-]	ZINC000013901602	211062962	/nfs/dbraw/zinc/06/29/62/211062962.db2.gz	VAJLDMIOULHVNJ-SNVBAGLBSA-N	-2	3	352.121	1.124	1	0		FDAFHL
C[C@@H]1CCC[C@@H](N[C@@H](CCc2ccccc2)C(=O)[O-])C(=O)N1CC(=O)[O-]	ZINC000013590058	211042470	/nfs/dbraw/zinc/04/24/70/211042470.db2.gz	CTSKSCPCVAXLDX-BMFZPTHFSA-N	-2	3	362.426	1.516	1	0		FDAFHL
C[C@H]1CCC[C@H](N[C@@H](CCc2ccccc2)C(=O)[O-])C(=O)N1CC(=O)[O-]	ZINC000026939788	581093764	/nfs/dbraw/zinc/09/37/64/581093764.db2.gz	CTSKSCPCVAXLDX-BPUTZDHNSA-N	-2	3	362.426	1.516	1	0		FDAFHL
CCCC[C@H](CP(=O)([O-])[O-])C(=O)N[C@H](C(=O)N(C)C)C(C)(C)C	ZINC000013819912	220097294	/nfs/dbraw/zinc/09/72/94/220097294.db2.gz	ADEGJZZOXGFIHC-VXGBXAGGSA-N	-2	3	350.396	1.590	1	0		FDAFHL
O=P([O-])([O-])C(O)(Cc1cccc(C(F)(F)F)c1)P(=O)([O-])[O-]	ZINC000013673760	220083427	/nfs/dbraw/zinc/08/34/27/220083427.db2.gz	XIHGOIDVGIFUKZ-UHFFFAOYSA-N	-4	3	350.122	1.249	1	0		FDAFHL
Cc1c2c([O-])cc([O-])cc2oc(=O)c1N1CCN(C(=O)C(F)(F)F)CC1	ZINC000096914056	132226203	/nfs/dbraw/zinc/22/62/03/132226203.db2.gz	KZFMJUICVLZQFO-UHFFFAOYSA-N	-2	3	372.299	1.724	1	0		FDAFHL
CCC[C@H](N[C@@H](C)C(=O)N1N=C(C(C)(C)C)S[C@H]1C(=O)[O-])C(=O)[O-]	ZINC000027520059	581093455	/nfs/dbraw/zinc/09/34/55/581093455.db2.gz	MOMCZBWSLMIJTB-QXEWZRGKSA-N	-2	3	359.448	1.564	1	0		FDAFHL
C[C@@H]1CCC[C@H](N[C@H](CCc2ccccc2)C(=O)[O-])C(=O)N1CC(=O)[O-]	ZINC000013590060	581093808	/nfs/dbraw/zinc/09/38/08/581093808.db2.gz	CTSKSCPCVAXLDX-VNQPRFMTSA-N	-2	3	362.426	1.516	1	0		FDAFHL
O=P([O-])([O-])C(Nc1c(F)c(F)c(F)c(F)c1F)P(=O)([O-])[O-]	ZINC000006523901	204252018	/nfs/dbraw/zinc/25/20/18/204252018.db2.gz	YHFHHGPKHQGEQJ-UHFFFAOYSA-N	-4	3	357.064	1.433	1	0		FDAFHL
COC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](C(=O)[O-])c1ccc([O-])c(F)c1	ZINC000045358423	208331537	/nfs/dbraw/zinc/33/15/37/208331537.db2.gz	YLXIZVWHERFSEY-WCQYABFASA-N	-2	3	356.350	1.544	1	0		FDAFHL
C[C@@H]1CCC[C@H](N[C@@H](CCc2ccccc2)C(=O)[O-])C(=O)N1CC(=O)[O-]	ZINC000003814180	581093883	/nfs/dbraw/zinc/09/38/83/581093883.db2.gz	CTSKSCPCVAXLDX-KBMXLJTQSA-N	-2	3	362.426	1.516	1	0		FDAFHL
Nc1nc2c(ncn2CCC[C@@H](c2ccccc2)P(=O)([O-])[O-])c(N)n1	ZINC000031851682	208020542	/nfs/dbraw/zinc/02/05/42/208020542.db2.gz	HYOVJIHXUBOORU-NSHDSACASA-N	-2	3	362.330	1.690	1	0		FDAFHL
COC(=O)[C@H](CC(C)C)NC(=O)N[C@H](C(=O)[O-])c1ccc([O-])c(F)c1	ZINC000045358421	208331327	/nfs/dbraw/zinc/33/13/27/208331327.db2.gz	YLXIZVWHERFSEY-AAEUAGOBSA-N	-2	3	356.350	1.544	1	0		FDAFHL
Nc1ncnc2c1nc(CCCP(=O)([O-])[O-])n2CCc1ccccc1	ZINC000040943541	208276157	/nfs/dbraw/zinc/27/61/57/208276157.db2.gz	LRTMWVRFJFVPPH-UHFFFAOYSA-N	-2	3	361.342	1.762	1	0		FDAFHL
C[C@]1(Cl)C(=O)c2cc([O-])c3c(c2[C@@H](O)[C@@H]1O)C(=O)c1cccc([O-])c1-3	ZINC000083924531	210233574	/nfs/dbraw/zinc/23/35/74/210233574.db2.gz	WXDSJSLCLHLHSW-NJAFHUGGSA-N	-2	3	360.749	1.897	1	0	in-vitro	FDAFHL
C[C@H]1CCC[C@@H](N[C@@H](CCc2ccccc2)C(=O)[O-])C(=O)N1CC(=O)[O-]	ZINC000026939782	581093857	/nfs/dbraw/zinc/09/38/57/581093857.db2.gz	CTSKSCPCVAXLDX-IMJJTQAJSA-N	-2	3	362.426	1.516	1	0		FDAFHL
Nc1nc2c(ncn2CCC[C@@H](c2ccccc2)P(=O)([O-])[O-])c(=O)[nH]1	ZINC000001633702	210364064	/nfs/dbraw/zinc/36/40/64/210364064.db2.gz	IIXJUZCCVGKHAK-NSHDSACASA-N	-2	3	363.314	1.401	1	0		FDAFHL
O=c1ccc(-c2cccc(NC(P(=O)([O-])[O-])P(=O)([O-])[O-])c2)c[nH]1	ZINC000013678567	211049410	/nfs/dbraw/zinc/04/94/10/211049410.db2.gz	QZXJYXJXLXFTEK-UHFFFAOYSA-N	-4	3	360.199	1.093	1	0		FDAFHL
O=P([O-])([O-])C(O)(Nc1cc(Cl)cc(Cl)c1)P(=O)([O-])[O-]	ZINC000013529716	211038330	/nfs/dbraw/zinc/03/83/30/211038330.db2.gz	VYRYXBZGNQRZTL-UHFFFAOYSA-N	-4	3	352.003	1.364	1	0		FDAFHL
[NH3+][C@@H](Cc1nc2cc(Cl)c(Cl)cc2n1CP(=O)([O-])[O-])C(=O)[O-]	ZINC000013862689	220098121	/nfs/dbraw/zinc/09/81/21/220098121.db2.gz	PYAFCWDVRQHNFL-ZETCQYMHSA-N	-2	3	368.113	1.433	1	0		FDAFHL
CCCCn1c([O-])c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2nc1=O	ZINC000013472996	220068067	/nfs/dbraw/zinc/06/80/67/220068067.db2.gz	PCKXZNBJTANMBU-UHFFFAOYSA-N	-2	3	364.383	1.127	1	0		FDAFHL
CCCCn1c([O-])c2[n-]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2nc1=O	ZINC000013472996	220068070	/nfs/dbraw/zinc/06/80/70/220068070.db2.gz	PCKXZNBJTANMBU-UHFFFAOYSA-N	-3	3	364.383	1.127	1	0		FDAFHL
C[C@@H]1CCC[C@@H](N[C@H](CCc2ccccc2)C(=O)[O-])C(=O)N1CC(=O)[O-]	ZINC000013590059	220077709	/nfs/dbraw/zinc/07/77/09/220077709.db2.gz	CTSKSCPCVAXLDX-FVQBIDKESA-N	-2	3	362.426	1.516	1	0		FDAFHL
O=P([O-])([O-])C(Nc1ncccc1OCc1ccccc1)P(=O)([O-])[O-]	ZINC000013678580	220084543	/nfs/dbraw/zinc/08/45/43/220084543.db2.gz	OBNTVZHFJOSDTM-UHFFFAOYSA-N	-4	3	374.226	1.712	1	0		FDAFHL