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-])c1nc(-c2cscc2NC(=O)[N-]S(=O)(=O)c2ccccc2Cl)[nH]c(=O)c1[O-]	ZINC000003582325	562927267	/nfs/dbraw/zinc/92/72/67/562927267.db2.gz	YTELTTQMHNMWPW-UHFFFAOYSA-N	-3	3	470.872	2.066	1	0		JEAFHL
CC(C)n1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])cc21	ZINC000013860271	563002074	/nfs/dbraw/zinc/00/20/74/563002074.db2.gz	DNHOZBARQJWCQC-KRWDZBQOSA-N	-3	3	485.437	2.445	1	0		JEAFHL
COc1ccc([C@H](NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)NCc2ccccc2)cc1	ZINC000027104165	563040149	/nfs/dbraw/zinc/04/01/49/563040149.db2.gz	NZCSKROREKVISV-ZEQRLZLVSA-N	-2	3	499.589	2.453	1	0		JEAFHL
CCCC[C@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)([O-])[O-]	ZINC000029405780	563102811	/nfs/dbraw/zinc/10/28/11/563102811.db2.gz	FCGWBYAFJPFQLP-HSALFYBXSA-N	-2	3	471.535	2.167	1	0		JEAFHL
O=C(c1cc(Oc2c(Cl)cc(-n3ncc(=O)[n-]c3=O)cc2Cl)ccc1[O-])N1CCOCC1	ZINC000013487257	562967656	/nfs/dbraw/zinc/96/76/56/562967656.db2.gz	ZOLMNZVRDNSSAX-UHFFFAOYSA-N	-2	3	479.276	2.198	1	0		JEAFHL
CCCC[C@@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)([O-])[O-]	ZINC000013733513	562985666	/nfs/dbraw/zinc/98/56/66/562985666.db2.gz	FCGWBYAFJPFQLP-UFYCRDLUSA-N	-2	3	471.535	2.167	1	0		JEAFHL
COc1ccc([C@H](NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)NC(C)(C)C)cc1	ZINC000027104419	563040167	/nfs/dbraw/zinc/04/01/67/563040167.db2.gz	UYASRSHBXASYNZ-PMACEKPBSA-N	-2	3	465.572	2.051	1	0		JEAFHL
CC(C)C[C@H](NC(=O)[C@@H](Cc1ccccc1)CN([O-])C=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026576763	563030697	/nfs/dbraw/zinc/03/06/97/563030697.db2.gz	NOJHFIBABLMWLY-VABKMULXSA-N	-2	3	483.565	2.036	1	0		JEAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[NH2+]C[C@H]2Cc2ccc(O)cc2)cc1[O-]	ZINC000002002062	562924345	/nfs/dbraw/zinc/92/43/45/562924345.db2.gz	MKPSMRQVGPTYRL-QVKFZJNVSA-N	-3	3	493.468	2.426	1	0		JEAFHL
O=C([O-])c1nc(-c2cscc2NC(=O)[N-]S(=O)(=O)c2ccc(Cl)cc2)[nH]c(=O)c1[O-]	ZINC000003582091	562927200	/nfs/dbraw/zinc/92/72/00/562927200.db2.gz	OUOJKLCLNSIIGC-UHFFFAOYSA-N	-3	3	470.872	2.066	1	0		JEAFHL
O=C([O-])[C@@H](CP(=O)([O-])[O-])NC(=O)c1ccc2nc(Cc3nc4ccccc4[nH]3)n(CC3CC3)c2c1	ZINC000013860273	563002086	/nfs/dbraw/zinc/00/20/86/563002086.db2.gz	OKJZIZVNNATHRC-GOSISDBHSA-N	-3	3	497.448	2.274	1	0		JEAFHL
O=c1cnn(-c2ccc(S(=O)(=O)[N-]c3c(F)c(F)c(F)c(F)c3F)c(Cl)c2)c(=O)[n-]1	ZINC000026020553	563021951	/nfs/dbraw/zinc/02/19/51/563021951.db2.gz	AAQAEBAWYKLFMM-UHFFFAOYSA-N	-2	3	468.747	2.071	1	0		JEAFHL
O=C([O-])[C@H](CP(=O)([O-])[O-])NC(=O)c1ccc2nc(Cc3nc4ccccc4[nH]3)n(CC3CC3)c2c1	ZINC000003587536	562927205	/nfs/dbraw/zinc/92/72/05/562927205.db2.gz	OKJZIZVNNATHRC-SFHVURJKSA-N	-3	3	497.448	2.274	1	0		JEAFHL
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@H](CC(C)C)P(=O)([O-])[O-]	ZINC000013733510	562985636	/nfs/dbraw/zinc/98/56/36/562985636.db2.gz	SHCPGGYTZOGZJG-UFYCRDLUSA-N	-2	3	471.535	2.023	1	0		JEAFHL
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(CCC(=O)[O-])cc3)CC2)ccc1[O-]	ZINC000013862647	563003020	/nfs/dbraw/zinc/00/30/20/563003020.db2.gz	OUYNWHQLXWQJIX-QFIPXVFZSA-N	-2	3	477.583	2.073	1	0		JEAFHL
N=c1oc2cc([O-])ccc2cc1C(=O)NCCCCNC(=O)c1cc2ccc([O-])cc2oc1=N	ZINC000049071323	563201340	/nfs/dbraw/zinc/20/13/40/563201340.db2.gz	GXAZALKJWWMVJZ-UHFFFAOYSA-N	-2	3	462.462	2.489	1	0		JEAFHL
O=C([O-])C[C@@H](NC(=O)OCc1ccccc1)C(=O)C[N-]S(=O)(=O)CCC1CCCCC1	ZINC000013589593	562978119	/nfs/dbraw/zinc/97/81/19/562978119.db2.gz	HGAUHJYHPRSZGO-GOSISDBHSA-N	-2	3	454.545	2.215	1	0		JEAFHL
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)CN([O-])C=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-]	ZINC000026576762	563030701	/nfs/dbraw/zinc/03/07/01/563030701.db2.gz	NOJHFIBABLMWLY-VJBWXMMDSA-N	-2	3	483.565	2.036	1	0		JEAFHL
O=P([O-])([O-])C(CCCCCCc1ccccc1)(O[C@@H]1CC[C@@H](O)C[C@@H]1O)P(=O)([O-])[O-]	ZINC000029230487	563099016	/nfs/dbraw/zinc/09/90/16/563099016.db2.gz	USKRCTVHUUUFMN-FGTMMUONSA-N	-4	3	466.404	2.480	1	0		JEAFHL
Cn1cc2c(n1)nc([N-]C(=O)Nc1ccc(S(=O)(=O)[O-])cc1)n1nc(-c3ccco3)nc21	ZINC000013472321	562965804	/nfs/dbraw/zinc/96/58/04/562965804.db2.gz	BXKRONFNAOPLMU-UHFFFAOYSA-N	-2	3	454.428	2.162	1	0		JEAFHL
O=c1nc2n(c([O-])c1[C@H](c1ccccc1)c1c([O-])nc3n(c1=O)CCCS3)CCCS2	ZINC000013477502	562967294	/nfs/dbraw/zinc/96/72/94/562967294.db2.gz	GSTAIHQKLFYJGY-CYBMUJFWSA-N	-2	3	456.549	2.383	1	0		JEAFHL
O=c1c(C(c2ccccc2)c2c([O-])nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2	ZINC000013477502	562967295	/nfs/dbraw/zinc/96/72/95/562967295.db2.gz	GSTAIHQKLFYJGY-CYBMUJFWSA-N	-2	3	456.549	2.383	1	0		JEAFHL
O=C([O-])C[C@](O)(CSCCCC[N-]S(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)[O-]	ZINC000013758218	562988885	/nfs/dbraw/zinc/98/88/85/562988885.db2.gz	VWUJUDPNIQGABH-HNNXBMFYSA-N	-3	3	460.357	2.076	1	0		JEAFHL
O=C([O-])c1c([N-]S(=O)(=O)c2ccccc2NCCCN(CCO)CCO)ccc2c1CCCC2	ZINC000014964452	563008662	/nfs/dbraw/zinc/00/86/62/563008662.db2.gz	KVKKEDOUFNAPMI-UHFFFAOYSA-N	-2	3	491.610	2.153	1	0		JEAFHL
COC(=O)[C@H](CC(C)C)NC(=O)N[C@H](C(=O)[O-])c1ccc([O-])c(I)c1	ZINC000045349853	563191652	/nfs/dbraw/zinc/19/16/52/563191652.db2.gz	OGJKLURHBXZFKE-AAEUAGOBSA-N	-2	3	464.256	2.009	1	0		JEAFHL
CCN(Cc1ccc2nc(OC)[n-]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027648815	563048451	/nfs/dbraw/zinc/04/84/51/563048451.db2.gz	LESFYNZFQZTKFT-IBGZPJMESA-N	-3	3	482.493	2.006	1	0		JEAFHL
CCN(Cc1ccc2nc(OC)[n-]c(=O)c2c1)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000027648820	563048550	/nfs/dbraw/zinc/04/85/50/563048550.db2.gz	LESFYNZFQZTKFT-LJQANCHMSA-N	-3	3	482.493	2.006	1	0		JEAFHL
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)N[C@H](CC(C)C)P(=O)([O-])[O-]	ZINC000029414102	563103420	/nfs/dbraw/zinc/10/34/20/563103420.db2.gz	SHCPGGYTZOGZJG-AABGKKOBSA-N	-2	3	471.535	2.023	1	0		JEAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@@H]2C[NH2+]C[C@@H]2Cc2ccc(O)cc2)cc1[O-]	ZINC000029464507	563104018	/nfs/dbraw/zinc/10/40/18/563104018.db2.gz	MKPSMRQVGPTYRL-YCRPNKLZSA-N	-3	3	493.468	2.426	1	0		JEAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2C[NH2+]C[C@H]2Cc2ccc(O)cc2)cc1[O-]	ZINC000029464516	563104067	/nfs/dbraw/zinc/10/40/67/563104067.db2.gz	MKPSMRQVGPTYRL-VFNWGFHPSA-N	-3	3	493.468	2.426	1	0		JEAFHL
CNc1nc(Cl)nc2c1ncn2CC(CCCP(=O)([O-])[O-])CCCP(=O)([O-])[O-]	ZINC000027638913	563047909	/nfs/dbraw/zinc/04/79/09/563047909.db2.gz	IPUPQMAWWVYUDG-UHFFFAOYSA-N	-4	3	455.776	2.053	1	0		JEAFHL
CC(C)CCn1c2sccc2c([O-])c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3[N-]2)c1=O	ZINC000038461743	563134686	/nfs/dbraw/zinc/13/46/86/563134686.db2.gz	JSKPLHQOBUPKFS-UHFFFAOYSA-N	-2	3	490.563	2.240	1	0		JEAFHL
O=c1nc2n(c([O-])c1[C@@H](c1ccccc1)c1c([O-])nc3n(c1=O)CCCS3)CCCS2	ZINC000008672430	562949854	/nfs/dbraw/zinc/94/98/54/562949854.db2.gz	GSTAIHQKLFYJGY-ZDUSSCGKSA-N	-2	3	456.549	2.383	1	0		JEAFHL
O=c1c(C(c2ccccc2)c2c([O-])nc3n(c2=O)CCCS3)c([O-])nc2n1CCCS2	ZINC000008672430	562949856	/nfs/dbraw/zinc/94/98/56/562949856.db2.gz	GSTAIHQKLFYJGY-ZDUSSCGKSA-N	-2	3	456.549	2.383	1	0		JEAFHL
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@H](CC(C)C)N[C@@H](CC(C)C)P(=O)([O-])[O-]	ZINC000013733507	562985620	/nfs/dbraw/zinc/98/56/20/562985620.db2.gz	SHCPGGYTZOGZJG-SLFFLAALSA-N	-2	3	471.535	2.023	1	0		JEAFHL
Cn1c(Cc2nc3cc(Cl)ccc3[nH]2)nc2ccc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])cc21	ZINC000013860235	563001966	/nfs/dbraw/zinc/00/19/66/563001966.db2.gz	SSGASICGZBSISG-OAHLLOKOSA-N	-3	3	491.828	2.055	1	0		JEAFHL
COc1ccc([C@H](NC[C@H](O)c2ccc([O-])c([N-]S(C)(=O)=O)c2)C(=O)N2CCCCC2)cc1	ZINC000027105818	563040386	/nfs/dbraw/zinc/04/03/86/563040386.db2.gz	XKHRGELQAUGNAB-VXKWHMMOSA-N	-2	3	477.583	2.149	1	0		JEAFHL
CC(C)CCn1c2ccsc2c([O-])c(C2=NS(=O)(=O)c3cc(OCC(N)=O)ccc3[N-]2)c1=O	ZINC000042990121	563163916	/nfs/dbraw/zinc/16/39/16/563163916.db2.gz	XFUAFOHUJWLDAN-UHFFFAOYSA-N	-2	3	490.563	2.240	1	0		JEAFHL
COC(=O)[C@H](CC(C)C)NC(=O)N[C@@H](C(=O)[O-])c1ccc([O-])c(I)c1	ZINC000045349856	563191640	/nfs/dbraw/zinc/19/16/40/563191640.db2.gz	OGJKLURHBXZFKE-WCQYABFASA-N	-2	3	464.256	2.009	1	0		JEAFHL
O=C([O-])C[C@H](NC(=O)OCc1ccccc1)C(=O)C[N-]S(=O)(=O)CCC1CCCCC1	ZINC000013589594	562978100	/nfs/dbraw/zinc/97/81/00/562978100.db2.gz	HGAUHJYHPRSZGO-SFHVURJKSA-N	-2	3	454.545	2.215	1	0		JEAFHL
CCCC[C@H](N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)([O-])[O-]	ZINC000013733515	562985734	/nfs/dbraw/zinc/98/57/34/562985734.db2.gz	FCGWBYAFJPFQLP-SLFFLAALSA-N	-2	3	471.535	2.167	1	0		JEAFHL
CCCC[C@@H](N[C@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(OC)cc1)C(=O)NC)P(=O)([O-])[O-]	ZINC000029405777	563102847	/nfs/dbraw/zinc/10/28/47/563102847.db2.gz	FCGWBYAFJPFQLP-AABGKKOBSA-N	-2	3	471.535	2.167	1	0		JEAFHL
CNC(=O)[C@H](Cc1ccc(OC)cc1)NC(=O)[C@@H](CC(C)C)N[C@@H](CC(C)C)P(=O)([O-])[O-]	ZINC000029414099	563103468	/nfs/dbraw/zinc/10/34/68/563103468.db2.gz	SHCPGGYTZOGZJG-HSALFYBXSA-N	-2	3	471.535	2.023	1	0		JEAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)O[C@H]2C[NH2+]C[C@@H]2Cc2ccc(O)cc2)cc1[O-]	ZINC000003929209	562930013	/nfs/dbraw/zinc/93/00/13/562930013.db2.gz	MKPSMRQVGPTYRL-BTYIYWSLSA-N	-3	3	493.468	2.426	1	0		JEAFHL
CC(C)CCn1nc(-c2cccs2)c([O-])c(C2=NS(=O)(=O)c3cc(C(N)=O)ccc3[N-]2)c1=O	ZINC000029128730	563096482	/nfs/dbraw/zinc/09/64/82/563096482.db2.gz	WHJKGLMZTNOIMD-UHFFFAOYSA-N	-2	3	487.563	2.383	1	0		JEAFHL
CS(=O)(=O)[N-]c1ccc(S(=O)(=O)[N-]c2ccc(I)cc2)cc1	ZINC000040847992	563149542	/nfs/dbraw/zinc/14/95/42/563149542.db2.gz	AQRVMGARWWOQPL-UHFFFAOYSA-N	-2	3	452.295	2.464	1	0		JEAFHL
Cn1c(Cc2nc3cc(Cl)ccc3[nH]2)nc2ccc(C(=O)N[C@@H](CP(=O)([O-])[O-])C(=O)[O-])cc21	ZINC000003588007	562927272	/nfs/dbraw/zinc/92/72/72/562927272.db2.gz	SSGASICGZBSISG-HNNXBMFYSA-N	-3	3	491.828	2.055	1	0		JEAFHL
O=C([O-])C[C@@](O)(CSCCCC[N-]S(=O)(=O)c1ccc(Cl)cc1Cl)C(=O)[O-]	ZINC000013758215	562988922	/nfs/dbraw/zinc/98/89/22/562988922.db2.gz	VWUJUDPNIQGABH-OAHLLOKOSA-N	-3	3	460.357	2.076	1	0		JEAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OCCNC(=O)c2ccc(O)cc2)cc1[O-]	ZINC000013760671	562989517	/nfs/dbraw/zinc/98/95/17/562989517.db2.gz	AGFZKGRTVAVKSP-UHFFFAOYSA-N	-4	3	481.413	2.025	1	0		JEAFHL
O=C([O-])c1cccc([O-])c1C(=O)c1c([O-])cc(C(=O)OCCNC(=O)c2ccc([O-])cc2)cc1[O-]	ZINC000013760671	562989518	/nfs/dbraw/zinc/98/95/18/562989518.db2.gz	AGFZKGRTVAVKSP-UHFFFAOYSA-N	-5	3	481.413	2.025	1	0		JEAFHL
CC(C)n1c(Cc2nc3ccccc3[nH]2)nc2ccc(C(=O)N[C@H](CP(=O)([O-])[O-])C(=O)[O-])cc21	ZINC000013860272	563002063	/nfs/dbraw/zinc/00/20/63/563002063.db2.gz	DNHOZBARQJWCQC-QGZVFWFLSA-N	-3	3	485.437	2.445	1	0		JEAFHL