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(N[C@H]1[C@H](n2cnc3c2ncnc3NCc2cccc3ccccc32)O[C@H](CO)[C@H]1O)c1ccc([O-])c(O)c1	ZINC000026180212	561771498	/nfs/dbraw/zinc/77/14/98/561771498.db2.gz	DXZDIVMKEICYMY-XABBOIKWSA-N	-1	3	542.552	2.052	1	10		KECFHM
CC(C)(C)NC(=O)[C@@H]1CN(Cc2ccccc2[O-])CCN1C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CCOC1	ZINC000026389923	561785423	/nfs/dbraw/zinc/78/54/23/561785423.db2.gz	NEERRBMRXPJUQB-KJNQLLBQSA-N	-1	3	568.715	2.280	1	10		KECFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCC(OC)CC2)[C@@H](O)[C@H](C)O1	ZINC000026475241	561790947	/nfs/dbraw/zinc/79/09/47/561790947.db2.gz	PGFYOUAPNAXANG-VUFYHFHZSA-N	-1	3	625.671	2.181	1	10		KECFHM
O=C(Cc1ccc([O-])c(CN2CCN(CC(=O)N3CCCC3)CC2)c1)OC[C@@H]1COc2ccccc2O1	ZINC000026567170	561797265	/nfs/dbraw/zinc/79/72/65/561797265.db2.gz	VCWCDCYEBGTFDS-QHCPKHFHSA-N	-1	3	509.603	2.058	1	10		KECFHM
O=C(Cc1ccc([O-])c(CN2CCN(CC(=O)N3CCCC3)CC2)c1)OC[C@H]1COc2ccccc2O1	ZINC000026567174	561797292	/nfs/dbraw/zinc/79/72/92/561797292.db2.gz	VCWCDCYEBGTFDS-HSZRJFAPSA-N	-1	3	509.603	2.058	1	10		KECFHM
CSCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NCc1cc(O)ccc1O)C(C)C)C(=O)[O-]	ZINC000026824800	561821743	/nfs/dbraw/zinc/82/17/43/561821743.db2.gz	MFGYLDFIJCYORJ-FUDKSRODSA-N	-1	3	517.648	2.262	1	10		KECFHM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C=C4SC(NC#N)=NC4=O)cc3)CC2)ccc1[O-]	ZINC000028103541	561902078	/nfs/dbraw/zinc/90/20/78/561902078.db2.gz	HURVPTVUCFGPMY-PARNTHTPSA-N	-1	3	556.670	2.097	1	10		KECFHM
CS(=O)(=O)[N-]c1cc([C@@H](O)C[NH2+]C2CCN(c3ccc(C=C4SC(NO)=NC4=O)cc3)CC2)ccc1[O-]	ZINC000028105874	561902283	/nfs/dbraw/zinc/90/22/83/561902283.db2.gz	JXLHTBPBEWKEPH-QPLWNTGLSA-N	-1	3	547.659	2.005	1	10		KECFHM
CC[C@@H](NC1=NS(=O)(=O)N=C1Nc1cccc(C(=O)N(C)C)c1[O-])c1ccc2c(c1)OCCN2C	ZINC000029037893	561988801	/nfs/dbraw/zinc/98/88/01/561988801.db2.gz	MTPPDQAZXQWYES-MRXNPFEDSA-N	-1	3	500.581	2.131	1	10		KECFHM
CC(C)[C@H](NC(=O)c1ccc([O-])c(O)c1)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(=O)C(F)(F)F)C(C)C	ZINC000029551135	562030948	/nfs/dbraw/zinc/03/09/48/562030948.db2.gz	PSQRFGGDNOJQCN-WBAXXEDZSA-N	-1	3	501.502	2.115	1	10		KECFHM
O=C1c2c([O-])ccc(O)c2C(=O)c2c(NCCCN3CCOCC3)ccc(NCCCN3CCOCC3)c21	ZINC000031440436	562036252	/nfs/dbraw/zinc/03/62/52/562036252.db2.gz	LJIBKDQTFLJOGJ-UHFFFAOYSA-N	-1	3	524.618	2.142	1	10		KECFHM
CCOC(=O)[C@H](C)N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc21	ZINC000044305841	562653574	/nfs/dbraw/zinc/65/35/74/562653574.db2.gz	FUBAGXCVJIZKDQ-SVVSTKRXSA-N	-1	3	614.512	2.275	1	10		KECFHM
CCOC(=O)[C@H](C)N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1cccc2ccccc21	ZINC000044305844	562653584	/nfs/dbraw/zinc/65/35/84/562653584.db2.gz	FUBAGXCVJIZKDQ-GFNQSWPQSA-N	-1	3	614.512	2.275	1	10		KECFHM
C/C=C1/CN2[C@@H]3C[C@@]45c6cc(O)ccc6N(C)[C@]4(O3)[C@@H]2C[C@@H]1[C@@]5(COC(=O)c1cc(O)c([O-])c(O)c1)C(=O)OC	ZINC000049767740	562677706	/nfs/dbraw/zinc/67/77/06/562677706.db2.gz	KQUFXNLUYHXCIV-QTRXUKGZSA-N	-1	3	550.564	2.320	1	10		KECFHM
C[C@H](N[P@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	ZINC000049898506	562692592	/nfs/dbraw/zinc/69/25/92/562692592.db2.gz	JVGJFFVAVCPQHT-UAIMBRFQSA-N	-1	3	626.523	2.302	1	10		KECFHM
CCCCOC(=O)N1CO[C@H]2[C@@H]1C[C@H](O[C@H]1C[C@](O)(C(=O)CO)Cc3c([O-])c4c(c(O)c31)C(=O)c1c(OC)cccc1C4=O)O[C@H]2C	ZINC000049942253	562695372	/nfs/dbraw/zinc/69/53/72/562695372.db2.gz	KGLSKZAQOVUMPW-MJJKCYMVSA-N	-1	3	655.653	2.277	1	10		KECFHM
CCCCOC(=O)N1CO[C@H]2[C@@H]1C[C@H](O[C@H]1C[C@](O)(C(=O)CO)Cc3c(O)c4c(c([O-])c31)C(=O)c1c(OC)cccc1C4=O)O[C@H]2C	ZINC000049942253	562695371	/nfs/dbraw/zinc/69/53/71/562695371.db2.gz	KGLSKZAQOVUMPW-MJJKCYMVSA-N	-1	3	655.653	2.277	1	10		KECFHM
CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1cc(CN2CCOCC2)c([O-])c(CN2CCOCC2)c1	ZINC000064245797	562704606	/nfs/dbraw/zinc/70/46/06/562704606.db2.gz	YOOGMFCKZDGRNU-UHFFFAOYSA-N	-1	3	543.661	2.418	1	10		KECFHM
CC(=O)O[C@H]1[C@@H](F)[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@@H](C)[C@H]1OC(C)=O	ZINC000064539346	562707529	/nfs/dbraw/zinc/70/75/29/562707529.db2.gz	KSPIDFVFEYXKKS-LDEBZEBFSA-N	-1	3	600.548	2.144	1	10		KECFHM
CC(=O)O[C@H]1[C@@H](F)[C@H](O[C@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)O[C@@H](C)[C@H]1OC(C)=O	ZINC000064539346	562707528	/nfs/dbraw/zinc/70/75/28/562707528.db2.gz	KSPIDFVFEYXKKS-LDEBZEBFSA-N	-1	3	600.548	2.144	1	10		KECFHM
Cc1cc(O)c2c(ccc3c2C(=O)c2c([O-])ccc(O[C@H]4C[C@@H](O)[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@@H](C)O4)c2C3=O)c1	ZINC000066079890	562710668	/nfs/dbraw/zinc/71/06/68/562710668.db2.gz	NIYADHCAUUYEPB-YWQDWRTKSA-N	-1	3	580.586	2.451	1	10		KECFHM
Cc1cc([O-])c2c(c1)C(=O)c1c3ccnc4c3cc(c1C2=O)O[C@]12C=CC3=C(CC5(CCCC5)[C@H](O)[C@@]3(O1)[C@@H](O)[C@H](O)[C@H]2O)C[C@H](O)CN4	ZINC000085568691	565143669	/nfs/dbraw/zinc/14/36/69/565143669.db2.gz	SVEBYWHNCAFTJL-OXPVTVHRSA-N	-1	3	668.699	2.319	1	10	biogenic,in-vitro	KECFHM
COc1cc(O[C@@H]2O[C@H](CO)[C@](O)(CCc3ccnc(N)c3)[C@H](O)[C@H]2O)c2c(c1)C(=O)c1cc(CCc3ccccc3)cc([O-])c1C2=O	ZINC000085568982	291745221	/nfs/dbraw/zinc/74/52/21/291745221.db2.gz	SFEHUVCROVBTEP-QWFNLHSOSA-N	-1	3	656.688	2.120	1	10	biogenic,in-vitro	KECFHM
Nc1cc(CCO[C@H]2[C@H](O)[C@@H](O)[C@H](CO)O[C@@H]2Oc2c(Cc3ccccc3)cc3c(c2[O-])C(=O)c2ccccc2C3=O)ccn1	ZINC000085593150	565149477	/nfs/dbraw/zinc/14/94/77/565149477.db2.gz	JBTRXHNZCWEFNI-BTAHYAQGSA-N	-1	3	612.635	2.181	1	10	biogenic,in-vitro	KECFHM
O=C1c2ccccc2C(=O)c2c(CC3(c4ccccc4)CCCC3)cc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)c([O-])c21	ZINC000085593162	291750003	/nfs/dbraw/zinc/75/00/03/291750003.db2.gz	APCSVDBYROQASB-YNYAAZGASA-N	-1	3	560.599	2.401	1	10	biogenic,in-vitro	KECFHM
O=C1c2ccccc2C(=O)c2c([O-])c(O[C@H]3O[C@@H](C4(O)CCCC4)[C@H](O)[C@@H](O)[C@@H]3O)c(Cc3ccccc3)cc21	ZINC000085593164	560065381	/nfs/dbraw/zinc/06/53/81/560065381.db2.gz	OLPCVAQNLGPMCX-QLWYNGESSA-N	-1	3	546.572	2.250	1	10	biogenic,in-vitro	KECFHM
CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(Cc3cccc(C(N)N)c3C=O)c([O-])c1C2=O	ZINC000085593289	291734812	/nfs/dbraw/zinc/73/48/12/291734812.db2.gz	GZYYXXJURAPHAM-DVSVZXMBSA-N	-1	3	738.746	2.281	1	10	biogenic,in-vitro	KECFHM
CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(Cc3cccc(C(N)N)c3)c([O-])c1C2=O	ZINC000085593355	291735367	/nfs/dbraw/zinc/73/53/67/291735367.db2.gz	HAWBCBZGKXODOD-GLYOMUJXSA-N	-1	3	696.709	2.296	1	10	biogenic,in-vitro	KECFHM
CC(=O)Oc1cc(CO)c2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c([O-])c1C2=O	ZINC000085593390	560065418	/nfs/dbraw/zinc/06/54/18/560065418.db2.gz	XXQMHCIPIXHGRV-KXKWZEBRSA-N	-1	3	590.581	2.270	1	10	biogenic,in-vitro	KECFHM
CC(=O)Oc1ccc2c(c1/C=C/c1ccccc1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)C(O)(O)[C@H]3O)c(C)c([O-])c1C2=O	ZINC000085593420	560065170	/nfs/dbraw/zinc/06/51/70/560065170.db2.gz	UWKRWINEEGQMQG-HUBRINBLSA-N	-1	3	576.554	2.098	1	10	biogenic,in-vitro	KECFHM
CC(=O)Oc1ccc2c(c1/C=C/c1cccc(CCO)c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C)c([O-])c1C2=O	ZINC000085593422	291735120	/nfs/dbraw/zinc/73/51/20/291735120.db2.gz	OUPSFFCTPZYUKI-VTYXRLSSSA-N	-1	3	604.608	2.313	1	10	biogenic,in-vitro	KECFHM
CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(C3CCCCC3)c([O-])c1C2=O	ZINC000085593509	560065059	/nfs/dbraw/zinc/06/50/59/560065059.db2.gz	MYPLMIPBSCRKCZ-PVPPSBRVSA-N	-1	3	526.538	2.347	1	10	biogenic,in-vitro	KECFHM
CC(=O)Oc1ccc2c(c1)C(=O)c1cc(O[C@H]3O[C@@H](C)[C@@H](O)[C@@H](O)[C@H]3O)c(CCCc3ccccc3)c([O-])c1C2=O	ZINC000085593517	560065054	/nfs/dbraw/zinc/06/50/54/560065054.db2.gz	YOPUEIWIIIAOII-NQDLKJEISA-N	-1	3	562.571	2.475	1	10	biogenic,in-vitro	KECFHM
O=C1c2ccccc2C(=O)c2c([O-])c3c(cc21)[C@@H](c1ccccc1)/C=C/OC[C@@H]1O[C@H](O3)[C@@H](O)[C@H](O)[C@H]1O	ZINC000103527558	560051150	/nfs/dbraw/zinc/05/11/50/560051150.db2.gz	XDNDFEOYACRKGR-KEVNZAIRSA-N	-1	3	516.502	2.030	1	10	biogenic,in-vitro	KECFHM
Cc1cc([O-])c2c(c1)C(=O)c1c3ccnc4c3cc(c1C2=O)O[C@]12C=CC(=CC3(CCCCC3)[C@@H](O)CN4)[C@](CO)(O1)[C@@H](O)[C@H](O)[C@H]2O	ZINC000150343404	565201070	/nfs/dbraw/zinc/20/10/70/565201070.db2.gz	JLDLUWRTWNJRFC-SLUHNMEZSA-N	-1	3	656.688	2.176	1	10	biogenic,in-vitro	KECFHM
C[C@H](N[P@@](=O)(OC[C@@]1(N=[N+]=[N-])O[C@@H](n2cnc3c2nc[n-]c3=O)[C@H](O)[C@@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1	ZINC000150555480	562844714	/nfs/dbraw/zinc/84/47/14/562844714.db2.gz	JVGJFFVAVCPQHT-SEELSPBRSA-N	-1	3	626.523	2.302	1	10		KECFHM
CC(=O)NC(=Cc1ccc(C=C(NC(C)=O)C2=N[C@@H]3C(=O)c4ccccc4C(=O)[C@@H]3N2)cc1)c1nc2c([nH]1)c(O)c1ccccc1c2[O-]	ZINC000150632985	562848985	/nfs/dbraw/zinc/84/89/85/562848985.db2.gz	JCIXNTQVQXGQAS-FKASRZKLSA-N	-1	3	640.656	2.277	1	10		KECFHM
COc1cccc2c1C(=O)c1c(O)c3c(c([O-])c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)O1	ZINC000169337366	562859973	/nfs/dbraw/zinc/85/99/73/562859973.db2.gz	SXIZIQFAUOJIHP-QICMXJLRSA-N	-1	3	612.584	2.204	1	10		KECFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)O1	ZINC000169337366	562859972	/nfs/dbraw/zinc/85/99/72/562859972.db2.gz	SXIZIQFAUOJIHP-QICMXJLRSA-N	-1	3	612.584	2.204	1	10		KECFHM
COc1cccc2c1C(=O)c1c([O-])c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@@H]1C[C@H](N2CCC(OC)CC2)[C@@H](O)[C@@H](C)O1	ZINC000169370375	562864755	/nfs/dbraw/zinc/86/47/55/562864755.db2.gz	PGFYOUAPNAXANG-PWKFKNBXSA-N	-1	3	625.671	2.181	1	10		KECFHM
CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@@H](F)[C@H]1OC(C)=O	ZINC000299848204	562890186	/nfs/dbraw/zinc/89/01/86/562890186.db2.gz	KSPIDFVFEYXKKS-JHBQOMAOSA-N	-1	3	600.548	2.144	1	10		KECFHM
CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)[C@@H](F)[C@H]1OC(C)=O	ZINC000299848204	562890185	/nfs/dbraw/zinc/89/01/85/562890185.db2.gz	KSPIDFVFEYXKKS-JHBQOMAOSA-N	-1	3	600.548	2.144	1	10		KECFHM
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@H]1C	ZINC000299848208	562890199	/nfs/dbraw/zinc/89/01/99/562890199.db2.gz	KSPIDFVFEYXKKS-MVFKWMFESA-N	-1	3	600.548	2.144	1	10		KECFHM
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@H](F)[C@@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)O[C@H]1C	ZINC000299848208	562890198	/nfs/dbraw/zinc/89/01/98/562890198.db2.gz	KSPIDFVFEYXKKS-MVFKWMFESA-N	-1	3	600.548	2.144	1	10		KECFHM
CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2ccccc2C4=O)[C@H](F)[C@H]1OC(C)=O	ZINC000299848210	562890195	/nfs/dbraw/zinc/89/01/95/562890195.db2.gz	KSPIDFVFEYXKKS-OJJUVUTCSA-N	-1	3	600.548	2.144	1	10		KECFHM
CC(=O)O[C@@H]1[C@H](C)O[C@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)[C@H](F)[C@H]1OC(C)=O	ZINC000299848210	562890194	/nfs/dbraw/zinc/89/01/94/562890194.db2.gz	KSPIDFVFEYXKKS-OJJUVUTCSA-N	-1	3	600.548	2.144	1	10		KECFHM
CC(=O)O[C@H]1[C@@H](F)[C@@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c([O-])c4c(c(O)c32)C(=O)c2ccccc2C4=O)O[C@@H](C)[C@H]1OC(C)=O	ZINC000299848213	562890190	/nfs/dbraw/zinc/89/01/90/562890190.db2.gz	KSPIDFVFEYXKKS-WYBVUFMVSA-N	-1	3	600.548	2.144	1	10		KECFHM
CC(=O)O[C@H]1[C@@H](F)[C@@H](O[C@@H]2C[C@](O)(C(C)=O)Cc3c(O)c4c(c([O-])c32)C(=O)c2ccccc2C4=O)O[C@@H](C)[C@H]1OC(C)=O	ZINC000299848213	562890189	/nfs/dbraw/zinc/89/01/89/562890189.db2.gz	KSPIDFVFEYXKKS-WYBVUFMVSA-N	-1	3	600.548	2.144	1	10		KECFHM
COc1c(=O)n(C)c(Cc2ccc(Cl)c(Cl)c2)nc1C(=O)N1CCN(CCCNC(=O)c2cc(O)c([O-])c(O)c2)CC1	ZINC000299856601	562891989	/nfs/dbraw/zinc/89/19/89/562891989.db2.gz	KBXSRBNRRFSHPV-UHFFFAOYSA-N	-1	3	620.490	2.381	1	10		KECFHM