smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@]([NH3+])(CC[P@](=O)([O-])CCC(=O)[O-])C(=O)[O-]	ZINC000002139752	351307834	/nfs/dbraw/zinc/30/78/34/351307834.db2.gz	LBKZWQXMXIQPBZ-QMMMGPOBSA-N	-2	1	253.191	-0.076	50	0		CBAAML
COCCN(CC(=O)[O-])C(=O)c1ccc([O-])cn1	ZINC000426693695	354244072	/nfs/dbraw/zinc/24/40/72/354244072.db2.gz	HUXFMDIUSGCSOS-UHFFFAOYSA-N	-2	1	254.242	-0.040	50	0		CBAAML
CCN(CC)c1nc(NCC(=O)[O-])nc(NCC(=O)[O-])n1	ZINC000000108824	351298457	/nfs/dbraw/zinc/29/84/57/351298457.db2.gz	IAQJLBBRUCDQMZ-UHFFFAOYSA-N	-2	1	298.303	-0.289	50	0		CBAAML
O=C([O-])CC[C@@](CC(=O)[O-])(C(=O)[O-])[P@@](=O)([O-])O	ZINC000001850483	351306568	/nfs/dbraw/zinc/30/65/68/351306568.db2.gz	SZHQPBJEOCHCKM-SSDOTTSWSA-N	-4	1	270.130	-0.673	50	0		CBAAML
COC(=O)[C@H]([C@H](C(=O)OC)[P@H](=O)[O-])[PH](=O)[O-]	ZINC000015188644	351340530	/nfs/dbraw/zinc/34/05/30/351340530.db2.gz	BPYIRXBRBUWDRR-ZXZARUISSA-N	-2	1	274.102	-0.996	50	0		CBAAML
COC(=O)[C@H]([C@H](C(=O)OC)[PH](=O)[O-])[P@@H](=O)[O-]	ZINC000015188644	351340532	/nfs/dbraw/zinc/34/05/32/351340532.db2.gz	BPYIRXBRBUWDRR-ZXZARUISSA-N	-2	1	274.102	-0.996	50	0		CBAAML
COC(=O)[C@H]([C@H](C(=O)OC)[PH](=O)[O-])[P@H](=O)[O-]	ZINC000015188644	351340534	/nfs/dbraw/zinc/34/05/34/351340534.db2.gz	BPYIRXBRBUWDRR-ZXZARUISSA-N	-2	1	274.102	-0.996	50	0		CBAAML
Cc1cc(C(=O)N[C@H](C)C(=O)[O-])[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000262725181	352431576	/nfs/dbraw/zinc/43/15/76/352431576.db2.gz	YMZBWEHFZOUQEN-RXMQYKEDSA-N	-3	1	292.251	-0.053	50	0		CBAAML
O=C([O-])[C@@H]1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21	ZINC000012390331	304098345	/nfs/dbraw/zinc/09/83/45/304098345.db2.gz	IJOVGHIIMNSTDU-ZCFIWIBFSA-N	-2	1	294.267	-0.883	50	0		CBAAML
Cc1[n-]n(-c2nc([O-])c(C)c(=O)[nH]2)c(=O)c1CCO	ZINC000019797259	170869789	/nfs/dbraw/zinc/86/97/89/170869789.db2.gz	GDHUYCXJCDSRLV-UHFFFAOYSA-N	-2	1	266.257	-0.894	50	0		CBAAML
C[C@H]1C(=O)N(CC(=O)[O-])CCN1C(=O)c1cncc([O-])c1	ZINC000534671185	328347733	/nfs/dbraw/zinc/34/77/33/328347733.db2.gz	PZRHPPUNCMFIPH-QMMMGPOBSA-N	-2	1	293.279	-0.455	50	0		CBAAML
O=C([O-])C[C@@H](NC(=O)c1cncc([O-])c1)C(=O)[O-]	ZINC000000352054	351300171	/nfs/dbraw/zinc/30/01/71/351300171.db2.gz	XPFQUMLTXVUNGI-SSDOTTSWSA-N	-3	1	254.198	-0.555	50	0		CBAAML
CCCCn1c2[nH]c(CC(=O)[O-])c([O-])c2c(=O)n(C)c1=O	ZINC000025287197	351362941	/nfs/dbraw/zinc/36/29/41/351362941.db2.gz	RFAADQVAQAMCKM-SSDOTTSWSA-N	-2	1	295.295	-0.201	50	0		CBAAML
C[C@@]1(CO)O[P@](=O)([O-])OP(=O)([O-])OC[C@@H]1O	ZINC000012504061	372754855	/nfs/dbraw/zinc/75/48/55/372754855.db2.gz	SFRQRNJMIIUYDI-WHFBIAKZSA-N	-2	1	278.090	-0.638	50	0		CBAAML
C[C@@]1(CO)OP(=O)([O-])O[P@@](=O)([O-])OC[C@@H]1O	ZINC000012504061	372754861	/nfs/dbraw/zinc/75/48/61/372754861.db2.gz	SFRQRNJMIIUYDI-WHFBIAKZSA-N	-2	1	278.090	-0.638	50	0		CBAAML
C[C@@]1(CO)OP(=O)([O-])O[P@](=O)([O-])OC[C@@H]1O	ZINC000012504061	372754869	/nfs/dbraw/zinc/75/48/69/372754869.db2.gz	SFRQRNJMIIUYDI-WHFBIAKZSA-N	-2	1	278.090	-0.638	50	0		CBAAML
O=C([O-])c1[nH]c(=O)[n-]c(=O)c1I	ZINC000001642475	304215969	/nfs/dbraw/zinc/21/59/69/304215969.db2.gz	NWVVOUXUHGRCGE-UHFFFAOYSA-N	-2	1	281.993	-0.634	50	0	in-vitro	CBAAML
CCc1n[nH]c(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c1C	ZINC000426602546	354243085	/nfs/dbraw/zinc/24/30/85/354243085.db2.gz	SBCOBJSKYHPPPR-ZETCQYMHSA-N	-2	1	269.257	-0.062	50	0		CBAAML
O=C([O-])[C@@H]1CC(=O)Nc2nc(N3CCCC3)[n-]c(=O)c21	ZINC000012322284	304098222	/nfs/dbraw/zinc/09/82/22/304098222.db2.gz	SVDAHFZLPTYUMA-ZCFIWIBFSA-N	-2	1	278.268	-0.120	50	0		CBAAML
CN(C=O)C[P@](=O)([O-])C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000002129441	372753293	/nfs/dbraw/zinc/75/32/93/372753293.db2.gz	SLFCYUXTCYDLIU-ZCFIWIBFSA-N	-3	1	267.174	-0.522	50	0		CBAAML
C[C@@]1(CO)O[P@](=O)([O-])OP(=O)([O-])OC[C@H]1O	ZINC000008419115	372756449	/nfs/dbraw/zinc/75/64/49/372756449.db2.gz	SFRQRNJMIIUYDI-UHNVWZDZSA-N	-2	1	278.090	-0.638	50	0	in-vivo,metabolite	CBAAML
C[C@@]1(CO)OP(=O)([O-])O[P@@](=O)([O-])OC[C@H]1O	ZINC000008419115	372756456	/nfs/dbraw/zinc/75/64/56/372756456.db2.gz	SFRQRNJMIIUYDI-UHNVWZDZSA-N	-2	1	278.090	-0.638	50	0	in-vivo,metabolite	CBAAML
C[C@@]1(CO)OP(=O)([O-])O[P@](=O)([O-])OC[C@H]1O	ZINC000008419115	372756461	/nfs/dbraw/zinc/75/64/61/372756461.db2.gz	SFRQRNJMIIUYDI-UHNVWZDZSA-N	-2	1	278.090	-0.638	50	0	in-vivo,metabolite	CBAAML
O=C([O-])CCNC(=O)CSc1nc2[nH]cnc2c(=O)[n-]1	ZINC000021351998	171303473	/nfs/dbraw/zinc/30/34/73/171303473.db2.gz	LQJPZJYBFFNYCO-UHFFFAOYSA-N	-2	1	297.296	-0.671	50	0		CBAAML
C[C@@H](Cn1cnc2c1ncnc2N)OCP(=O)([O-])[O-]	ZINC000002020246	351306548	/nfs/dbraw/zinc/30/65/48/351306548.db2.gz	SGOIRFVFHAKUTI-LURJTMIESA-N	-2	1	287.216	-0.051	50	0	in-vitro	CBAAML
COC(=O)C1=C([O-])c2ccccc2S(=O)(=O)[N-]1	ZINC000000058262	372753457	/nfs/dbraw/zinc/75/34/57/372753457.db2.gz	HJAKVQDJSUIRPK-QMMMGPOBSA-N	-2	1	255.251	-0.297	50	0		CBAAML
C[NH+](C)C[P@](=O)([O-])C[C@@H](CC(=O)[O-])C(=O)[O-]	ZINC000020264671	289223291	/nfs/dbraw/zinc/22/32/91/289223291.db2.gz	GNRDXEFFZNXAFL-ZCFIWIBFSA-N	-2	1	253.191	-0.049	50	0		CBAAML
C[C@H](Cn1cnc2c1ncnc2N)OCP(=O)([O-])[O-]	ZINC000001543475	351304016	/nfs/dbraw/zinc/30/40/16/351304016.db2.gz	SGOIRFVFHAKUTI-ZCFIWIBFSA-N	-2	1	287.216	-0.051	50	0	fda	CBAAML
O=C([O-])CC[C@](CC(=O)[O-])(C(=O)[O-])[P@@](=O)([O-])O	ZINC000001850484	351306999	/nfs/dbraw/zinc/30/69/99/351306999.db2.gz	SZHQPBJEOCHCKM-ZETCQYMHSA-N	-4	1	270.130	-0.673	50	0		CBAAML
C[C@@]([NH3+])(CC[P@](=O)([O-])CCC(=O)[O-])C(=O)[O-]	ZINC000002139751	351308001	/nfs/dbraw/zinc/30/80/01/351308001.db2.gz	LBKZWQXMXIQPBZ-MRVPVSSYSA-N	-2	1	253.191	-0.076	50	0		CBAAML
[NH3+][C@@H](CCCC[C@@H](C(=O)[O-])[P@](=O)([O-])O)C(=O)[O-]	ZINC000002139781	372752532	/nfs/dbraw/zinc/75/25/32/372752532.db2.gz	MBNZSMCURPDTOH-WDSKDSINSA-N	-2	1	269.190	-0.410	50	0		CBAAML
C[NH+](C)C[P@](=O)([O-])C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000020264675	289223462	/nfs/dbraw/zinc/22/34/62/289223462.db2.gz	GNRDXEFFZNXAFL-LURJTMIESA-N	-2	1	253.191	-0.049	50	0		CBAAML
O=C([O-])CO[C@H]1CCOC[C@H]1NC(=O)c1ncccc1[O-]	ZINC000220564275	230397663	/nfs/dbraw/zinc/39/76/63/230397663.db2.gz	BKDPHRSHNPZYKK-SCZZXKLOSA-N	-2	1	296.279	-0.224	50	0		CBAAML
CN(C[P@](=O)([O-])CCC(=O)[O-])S(C)(=O)=O	ZINC000004482340	351318859	/nfs/dbraw/zinc/31/88/59/351318859.db2.gz	UAWXXHFKVIMFBE-UHFFFAOYSA-N	-2	1	259.220	-0.420	50	0		CBAAML
CC(=O)Nc1nc(S(=O)(=O)CCC(=O)[O-])n[n-]1	ZINC000033114980	351383153	/nfs/dbraw/zinc/38/31/53/351383153.db2.gz	BWXLPBQUUHRVLF-UHFFFAOYSA-N	-2	1	262.247	-0.989	50	0		CBAAML
O=C([O-])CO[C@@H]1COCC[C@H]1NC(=O)c1ncccc1[O-]	ZINC000220249177	352238839	/nfs/dbraw/zinc/23/88/39/352238839.db2.gz	IPOKOSSCDDOIRX-PSASIEDQSA-N	-2	1	296.279	-0.224	50	0		CBAAML
O=C([O-])CO[C@@H]1COCC[C@H]1NC(=O)c1ccncc1[O-]	ZINC000223211550	352242879	/nfs/dbraw/zinc/24/28/79/352242879.db2.gz	BOHNIFCOUMJVQX-MWLCHTKSSA-N	-2	1	296.279	-0.224	50	0		CBAAML
CCc1n[nH]c(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c1C	ZINC000426602545	354242831	/nfs/dbraw/zinc/24/28/31/354242831.db2.gz	SBCOBJSKYHPPPR-SSDOTTSWSA-N	-2	1	269.257	-0.062	50	0		CBAAML
[NH3+][C@@H](CCCC[C@H](C(=O)[O-])[P@](=O)([O-])O)C(=O)[O-]	ZINC000002139783	372752750	/nfs/dbraw/zinc/75/27/50/372752750.db2.gz	MBNZSMCURPDTOH-NTSWFWBYSA-N	-2	1	269.190	-0.410	50	0		CBAAML
Cc1cc(C(=O)N[C@@H](C)C(=O)[O-])[n-]c2nc(=O)[n-]c(=O)c1-2	ZINC000262725182	190062105	/nfs/dbraw/zinc/06/21/05/190062105.db2.gz	YMZBWEHFZOUQEN-YFKPBYRVSA-N	-3	1	292.251	-0.053	50	0		CBAAML
Nc1ncnc2c1ncn2CCOCP(=O)([O-])[O-]	ZINC000021297308	171300918	/nfs/dbraw/zinc/30/09/18/171300918.db2.gz	SUPKOOSCJHTBAH-UHFFFAOYSA-N	-2	1	273.189	-0.440	50	0	in-man	CBAAML
O=C([O-])CC[C@H](NC(=O)c1cncc([O-])c1)C(=O)[O-]	ZINC000001533048	351304043	/nfs/dbraw/zinc/30/40/43/351304043.db2.gz	XFZGYOJFPGPYCS-QMMMGPOBSA-N	-3	1	268.225	-0.165	50	0		CBAAML
O=C([O-])CC[C@@H](NC(=O)c1cncc([O-])c1)C(=O)[O-]	ZINC000002151090	351307636	/nfs/dbraw/zinc/30/76/36/351307636.db2.gz	XFZGYOJFPGPYCS-MRVPVSSYSA-N	-3	1	268.225	-0.165	50	0		CBAAML
[NH3+][C@H](CCCC[C@@H](C(=O)[O-])[P@](=O)([O-])O)C(=O)[O-]	ZINC000002139784	372752660	/nfs/dbraw/zinc/75/26/60/372752660.db2.gz	MBNZSMCURPDTOH-RITPCOANSA-N	-2	1	269.190	-0.410	50	0		CBAAML
COC(=O)C1=C([O-])c2ccccc2S(=O)(=O)[N-]1	ZINC000005997381	291606924	/nfs/dbraw/zinc/60/69/24/291606924.db2.gz	HJAKVQDJSUIRPK-MRVPVSSYSA-N	-2	1	255.251	-0.297	50	0		CBAAML
C[C@@H]1C(=O)N(CC(=O)[O-])CCN1C(=O)c1cncc([O-])c1	ZINC000534671184	328347538	/nfs/dbraw/zinc/34/75/38/328347538.db2.gz	PZRHPPUNCMFIPH-MRVPVSSYSA-N	-2	1	293.279	-0.455	50	0		CBAAML
Cc1nc(N2CCOCC2)[n-]c(=O)c1CCC(=O)[O-]	ZINC000012504948	351334150	/nfs/dbraw/zinc/33/41/50/351334150.db2.gz	GCSWXSUTQUVYHY-UHFFFAOYSA-N	-2	1	267.285	-0.068	50	0		CBAAML
CN(C=O)C[P@](=O)([O-])C[C@H](CC(=O)[O-])C(=O)[O-]	ZINC000002129443	372753585	/nfs/dbraw/zinc/75/35/85/372753585.db2.gz	SLFCYUXTCYDLIU-LURJTMIESA-N	-3	1	267.174	-0.522	50	0		CBAAML
O=C([O-])C[C@H](NC(=O)c1cncc([O-])c1)C(=O)[O-]	ZINC000000352052	351300416	/nfs/dbraw/zinc/30/04/16/351300416.db2.gz	XPFQUMLTXVUNGI-ZETCQYMHSA-N	-3	1	254.198	-0.555	50	0		CBAAML
O=C(c1nnn[n-]1)c1c(=O)[nH]c2ccccc2c1[O-]	ZINC000006494028	351325589	/nfs/dbraw/zinc/32/55/89/351325589.db2.gz	LEDHESNHNOKOQC-UHFFFAOYSA-N	-2	1	257.209	-0.022	50	0		CBAAML
O=C([O-])[C@H]1CC(=O)Nc2nc(N3CCCC3)[n-]c(=O)c21	ZINC000012322285	304174865	/nfs/dbraw/zinc/17/48/65/304174865.db2.gz	SVDAHFZLPTYUMA-LURJTMIESA-N	-2	1	278.268	-0.120	50	0		CBAAML
CCCCn1c2[nH]c(CC(=O)[O-])c([O-])c2c(=O)n(C)c1=O	ZINC000003220556	351312798	/nfs/dbraw/zinc/31/27/98/351312798.db2.gz	RFAADQVAQAMCKM-ZETCQYMHSA-N	-2	1	295.295	-0.201	50	0		CBAAML
[NH3+][C@H](CCCC[C@H](C(=O)[O-])[P@](=O)([O-])O)C(=O)[O-]	ZINC000002139785	372752839	/nfs/dbraw/zinc/75/28/39/372752839.db2.gz	MBNZSMCURPDTOH-PHDIDXHHSA-N	-2	1	269.190	-0.410	50	0		CBAAML
O=C([O-])[C@H]1CC(=O)Nc2nc(N3CCOCC3)[n-]c(=O)c21	ZINC000012390332	304174838	/nfs/dbraw/zinc/17/48/38/304174838.db2.gz	IJOVGHIIMNSTDU-LURJTMIESA-N	-2	1	294.267	-0.883	50	0		CBAAML
O=C([O-])CO[C@@H]1COCC[C@H]1NC(=O)c1ccc([O-])cn1	ZINC000222381603	544490158	/nfs/dbraw/zinc/49/01/58/544490158.db2.gz	HVIOTQFMCVVLTA-MWLCHTKSSA-N	-2	1	296.279	-0.224	50	0		CBAAML