smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc([C@@H]2C[C@H](c3ccc(O)cc3O)NN2C(C)=O)c(O)c1	ZINC000028137834	202165597	/nfs/dbraw/zinc/16/55/97/202165597.db2.gz	RLHVTHFMZRZMPK-CVEARBPZSA-N	0	0	344.367	2.351	1	10		EECFRN
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(O)c(O)c2)ccc1O	ZINC000006483745	560205917	/nfs/dbraw/zinc/20/59/17/560205917.db2.gz	XBCBLTNWXORJGM-UONOGXRCSA-N	0	0	344.363	2.386	1	10	biogenic,in-vitro	EECFRN
C[NH+](C)Cc1c(=O)c(O)c([O-])c2c(O)cc(-c3ccc(O)cc3)oc1-2	ZINC000095563681	203761936	/nfs/dbraw/zinc/76/19/36/203761936.db2.gz	BHQURWVVUKBNJG-UHFFFAOYSA-N	0	0	343.335	2.344	1	10		EECFRN
COc1cccc2c1C(=O)c1ccc3c(c1C2=O)[C@H](O)C[C@@](C)(O)C3	ZINC000006032160	210578937	/nfs/dbraw/zinc/57/89/37/210578937.db2.gz	ZTVTUCVOMPBGIG-XCLFUZPHSA-N	0	0	338.359	2.201	1	10	in-vitro	EECFRN
COc1cccc2c1C(=O)c1ccc3c(c1C2=O)[C@@H](O)C[C@@](C)(O)C3	ZINC000006032163	560204653	/nfs/dbraw/zinc/20/46/53/560204653.db2.gz	ZTVTUCVOMPBGIG-RBZFPXEDSA-N	0	0	338.359	2.201	1	10	in-vitro	EECFRN
O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1ccc(F)cc1	ZINC000040891816	213397004	/nfs/dbraw/zinc/39/70/04/213397004.db2.gz	KDUJLNZMVVPFOC-UHFFFAOYSA-N	0	0	339.333	2.216	1	10		EECFRN
Cc1coc2c1C(=O)C(=O)c1c-2ccc2c1CC[C@H](O)[C@]2(C)CO	ZINC000070454137	560048549	/nfs/dbraw/zinc/04/85/49/560048549.db2.gz	PTDFDQOICMYXKP-ORAYPTAESA-N	0	0	326.348	2.191	1	10	biogenic,in-vitro	EECFRN
CC(=O)Oc1cccc2c1C(=O)[C@@H]1CC=C[C@@H](OC(C)=O)[C@H]1C2=O	ZINC000104289480	219371019	/nfs/dbraw/zinc/37/10/19/219371019.db2.gz	NPMJTXFWZBYDJF-XPKDYRNWSA-N	0	0	328.320	2.115	3	10		EECFRN
CO[C@@H]1O[C@]2(OC)C[C@@H]3CC[C@@H](O)[C@@H](C)[C@@]3(C)[C@@H](OC)C2=C1C	ZINC000015159848	574413820	/nfs/dbraw/zinc/41/38/20/574413820.db2.gz	CLQUNRBWTPVVAG-UZLYDULCSA-N	0	0	326.433	2.480	1	10	endogenous,in-man	EECFRN
CCOC(=O)/C=C/c1cc(O)c2c(c1O)C(=O)c1ccccc1C2=O	ZINC000040505432	213325722	/nfs/dbraw/zinc/32/57/22/213325722.db2.gz	WGKSZKUTLYMGNO-BQYQJAHWSA-N	0	0	338.315	2.450	1	10		EECFRN
COC(=O)C(=NNc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)OC	ZINC000101812467	219165897	/nfs/dbraw/zinc/16/58/97/219165897.db2.gz	DONWRONNQYLBQG-LLCCCFLLSA-N	0	0	346.343	2.115	1	10		EECFRN
CO[C@H]1O[C@]2(OC)C[C@@H]3CC[C@@H](O)[C@@H](C)[C@@]3(C)[C@@H](OC)C2=C1C	ZINC000015159849	574413822	/nfs/dbraw/zinc/41/38/22/574413822.db2.gz	CLQUNRBWTPVVAG-QOQAXANBSA-N	0	0	326.433	2.480	1	10	endogenous,in-man	EECFRN
CC1(C)Oc2cc(OC(=O)c3ccc(O)c(O)c3)ccc2C[C@H]1O	ZINC000072176182	216064560	/nfs/dbraw/zinc/06/45/60/216064560.db2.gz	QXPNPVMNCXZYIP-MRXNPFEDSA-N	0	0	330.336	2.391	1	10		EECFRN
[18F]c1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cn1	ZINC000102899933	219239645	/nfs/dbraw/zinc/23/96/45/219239645.db2.gz	NAIGOHVHPOGNLZ-AWDFDDCISA-N	0	0	328.378	2.314	1	10		EECFRN
COc1cc2c(c(OC)c1OC)C(=O)c1c(O)c(C)cc(O)c1C2=O	ZINC000014647401	560223832	/nfs/dbraw/zinc/22/38/32/560223832.db2.gz	SLVDBDKSOJEDSU-UHFFFAOYSA-N	0	0	344.319	2.207	1	10	in-vitro	EECFRN
CC(=O)Oc1cccc2c1C(=O)[C@H]1CC=C[C@@H](OC(C)=O)[C@H]1C2=O	ZINC000104289491	219370992	/nfs/dbraw/zinc/37/09/92/219370992.db2.gz	NPMJTXFWZBYDJF-BJJXKVORSA-N	0	0	328.320	2.115	1	10		EECFRN
CN1C(=N)N[C@@]2(CC(C)(C)Oc3ccc(N4CCCCC4)cc32)C1=O	ZINC000095602815	218445053	/nfs/dbraw/zinc/44/50/53/218445053.db2.gz	PBWVAQPISDVCQW-LJQANCHMSA-N	0	0	342.443	2.220	1	10		EECFRN
COc1cc(O)c2c(c1)O[C@@H](c1ccc(O)c(O)c1)[C@H](OC)C2=O	ZINC000029037471	560091536	/nfs/dbraw/zinc/09/15/36/560091536.db2.gz	KTQFOHHZQDGISL-DLBZAZTESA-N	0	0	332.308	2.143	1	10	biogenic,in-vitro	EECFRN
COc1cc(-c2cc(=O)c3c(O)c(O)c(O)c(OC)c3o2)ccc1O	ZINC000040833813	213391170	/nfs/dbraw/zinc/39/11/70/213391170.db2.gz	CGIMOCJIBRBBKV-UHFFFAOYSA-N	0	0	346.291	2.300	1	10		EECFRN
CC(=O)O[C@@H]1Cc2ccc(O)c(O)c2O[C@H]1c1ccc(O)c(O)c1	ZINC000013537296	211574579	/nfs/dbraw/zinc/57/45/79/211574579.db2.gz	KIZOXLKDAVLXEX-ZBFHGGJFSA-N	0	0	332.308	2.117	1	10		EECFRN
CC(=O)N[C@]1(C)CC[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)C(=O)C1=O	ZINC000026403743	202142348	/nfs/dbraw/zinc/14/23/48/202142348.db2.gz	PNJRNQCAGAOFNM-HXXJEITRSA-N	0	0	333.428	2.215	1	10		EECFRN
COc1c([N+](=O)[O-])cc2c(c1[N+](=O)[O-])C(=O)c1ccccc1C2=O	ZINC000095592298	218442763	/nfs/dbraw/zinc/44/27/63/218442763.db2.gz	WNJOXEVUSWPWTO-UHFFFAOYSA-N	0	0	328.236	2.287	1	10		EECFRN
C/C=C/C(=O)OCc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O	ZINC000103235121	219273494	/nfs/dbraw/zinc/27/34/94/219273494.db2.gz	DBAJNFVKBYXSGU-DUXPYHPUSA-N	0	0	338.315	2.493	1	10		EECFRN
O=C(NN1C(=O)CCS[C@@H]1c1ccccc1O)c1ccncc1	ZINC000084632057	217622655	/nfs/dbraw/zinc/62/26/55/217622655.db2.gz	HENNITPCOYGRQZ-MRXNPFEDSA-N	0	0	329.381	2.096	1	10		EECFRN
CC1(C)Oc2cc(OC(=O)c3ccc(O)c(O)c3)ccc2C[C@@H]1O	ZINC000072176183	216065296	/nfs/dbraw/zinc/06/52/96/216065296.db2.gz	QXPNPVMNCXZYIP-INIZCTEOSA-N	0	0	330.336	2.391	1	10		EECFRN
COc1c(O)cc2c(O)c3c(c(O)c2c1O)C(OC)C(=O)C(C)=C3	ZINC000085644844	560067220	/nfs/dbraw/zinc/06/72/20/560067220.db2.gz	QNTZOEOTXIDYKV-WRWORJQWSA-N	0	0	332.308	2.094	1	10	biogenic,in-vitro	EECFRN
CCOC(=O)c1c2c(n3cccc(F)c13)C(=O)c1ncccc1C2=O	ZINC000040828281	213392060	/nfs/dbraw/zinc/39/20/60/213392060.db2.gz	DPWMKZXYJUTMAM-UHFFFAOYSA-N	0	0	338.294	2.426	1	10		EECFRN
O=C1O[C@@H](c2ccc(O)c(O)c2)[C@@H]2CO[C@@H](c3ccc(O)c(O)c3)[C@H]12	ZINC000103281686	219282414	/nfs/dbraw/zinc/28/24/14/219282414.db2.gz	DFZNKMAEHVZMHR-XLUQRUARSA-N	0	0	344.319	2.111	1	10		EECFRN
CO[C@@H]1O[C@]2(OC)C[C@@H]3CC[C@H](O)[C@H](C)[C@@]3(C)[C@H](OC)C2=C1C	ZINC000085691297	574416751	/nfs/dbraw/zinc/41/67/51/574416751.db2.gz	CLQUNRBWTPVVAG-ITYXCZMVSA-N	0	0	326.433	2.480	1	10	endogenous,in-man	EECFRN
COc1cc(O)c2c(c1)O[C@H](c1ccc(O)c(O)c1)[C@H](OC)C2=O	ZINC000029037467	202180559	/nfs/dbraw/zinc/18/05/59/202180559.db2.gz	KTQFOHHZQDGISL-IAGOWNOFSA-N	0	0	332.308	2.143	1	10		EECFRN
O=c1c(O)ccc2oc(C[NH2+]Cc3ccc([N+](=O)[O-])cc3)cc([O-])c1-2	ZINC000071341603	203093129	/nfs/dbraw/zinc/09/31/29/203093129.db2.gz	SSQVVLPPXFYQDX-UHFFFAOYSA-N	0	0	342.307	2.402	1	10		EECFRN
COc1cccc2c1C(=O)c1ccc3c(c1C2=O)[C@H](O)C[C@](C)(O)C3	ZINC000006067382	201057345	/nfs/dbraw/zinc/05/73/45/201057345.db2.gz	ZTVTUCVOMPBGIG-ZUOKHONESA-N	0	0	338.359	2.201	1	10	in-vitro	EECFRN
CN1CCc2cc(CNC(=O)[C@@H]3CCN(c4ccccc4)C3=O)ccc21	ZINC000011938016	211272474	/nfs/dbraw/zinc/27/24/74/211272474.db2.gz	YJBLXRUYZVOGIT-SFHVURJKSA-N	0	0	349.434	2.348	1	10		EECFRN
COc1cc2c(cc1OC)-c1c(O)c(O)cc3c1[C@H](C2)N(C)C[C@H]3O	ZINC000095099636	560062094	/nfs/dbraw/zinc/06/20/94/560062094.db2.gz	FHTBRYUTSCDWRN-GXTWGEPZSA-N	0	0	343.379	2.358	1	10	biogenic,in-vitro	EECFRN
CN(C)CCNC(=O)Nc1csc2c1C(=O)c1ccccc1C2=O	ZINC000072106700	216009144	/nfs/dbraw/zinc/00/91/44/216009144.db2.gz	UNDHBOZWNFFIRN-UHFFFAOYSA-N	0	0	343.408	2.207	1	10		EECFRN
Fc1ccc(CN2CCN(c3ccc4c(c3)OCCO4)CC2)cn1	ZINC000073158007	216358534	/nfs/dbraw/zinc/35/85/34/216358534.db2.gz	NAIGOHVHPOGNLZ-UHFFFAOYSA-N	0	0	329.375	2.314	1	10		EECFRN
COc1ccc(NC(=O)c2cc(O)c(O)c(OC)c2)c([N+](=O)[O-])c1	ZINC000084538175	217613201	/nfs/dbraw/zinc/61/32/01/217613201.db2.gz	XYKNLOZFSPQQES-UHFFFAOYSA-N	0	0	334.284	2.276	1	10		EECFRN
CO[C@@H]1O[C@@]2(OC)C[C@@H]3CC[C@@H](O)[C@@H](C)[C@@]3(C)[C@@H](OC)C2=C1C	ZINC000015159846	574413819	/nfs/dbraw/zinc/41/38/19/574413819.db2.gz	CLQUNRBWTPVVAG-GBGZMXSXSA-N	0	0	326.433	2.480	1	10	endogenous,in-man	EECFRN
CC(=O)Oc1cccc2c1C(=O)[C@H]1CC=C[C@H](OC(C)=O)[C@H]1C2=O	ZINC000104289494	219370575	/nfs/dbraw/zinc/37/05/75/219370575.db2.gz	NPMJTXFWZBYDJF-NOLJZWGESA-N	0	0	328.320	2.115	1	10		EECFRN
COc1c(OC)c(OC)c2c(c1OC)C(=O)c1cccc(O)c1C2=O	ZINC000014639483	560223514	/nfs/dbraw/zinc/22/35/14/560223514.db2.gz	SRUJKEFCIXYWDT-UHFFFAOYSA-N	0	0	344.319	2.202	1	10	biogenic,in-vitro	EECFRN
COc1cc2c(cc1OC)-c1c(O)c(O)cc3c1[C@H](C2)N(C)C[C@@H]3O	ZINC000095099635	560062114	/nfs/dbraw/zinc/06/21/14/560062114.db2.gz	FHTBRYUTSCDWRN-JSGCOSHPSA-N	0	0	343.379	2.358	1	10	biogenic,in-vitro	EECFRN
CCOC(=O)c1c2c(n3cccc(F)c13)C(=O)c1cccnc1C2=O	ZINC000040393141	213297068	/nfs/dbraw/zinc/29/70/68/213297068.db2.gz	BXHQQTYPTCMMRL-UHFFFAOYSA-N	0	0	338.294	2.426	1	10		EECFRN
CO[C@H]1O[C@@]2(OC)C[C@@H]3CC[C@@H](O)[C@@H](C)[C@@]3(C)[C@@H](OC)C2=C1C	ZINC000015159847	574413831	/nfs/dbraw/zinc/41/38/31/574413831.db2.gz	CLQUNRBWTPVVAG-VXNIMSTFSA-N	0	0	326.433	2.480	1	10	endogenous,in-man	EECFRN
COc1cc(O)cc2c1C(=O)[C@H]1OCc3c(O)c(O)ccc3[C@H]1O2	ZINC000013410942	560216566	/nfs/dbraw/zinc/21/65/66/560216566.db2.gz	XILDQPIWFUPOAO-IAGOWNOFSA-N	0	0	330.292	2.027	1	10	biogenic,in-vitro	EECFRN
COc1cccc2c1C(=O)c1ccc3c(c1C2=O)[C@@H](O)C[C@](C)(O)C3	ZINC000006067384	560204872	/nfs/dbraw/zinc/20/48/72/560204872.db2.gz	ZTVTUCVOMPBGIG-RNODOKPDSA-N	0	0	338.359	2.201	1	10	in-vitro	EECFRN
CC(C)(O)[C@H]1Cc2c(c(CO)cc3c2C(=O)c2ccccc2C3=O)O1	ZINC000013383132	560216051	/nfs/dbraw/zinc/21/60/51/560216051.db2.gz	FSMCCTPYIROVRO-OAHLLOKOSA-N	0	0	338.359	2.029	1	10	biogenic,in-vitro	EECFRN
CCOC(=O)c1cnc2c(/N=N\c3ccccc3)c(N)nn2c1N	ZINC000015974468	257836154	/nfs/dbraw/zinc/83/61/54/257836154.db2.gz	PDIAEKUQDRSQIV-VXPUYCOJSA-N	0	0	325.332	2.486	1	10		EECFRN
COc1ccc(N2CCN(CC(=O)Nc3ncc(C)s3)CC2)cc1	ZINC000036046443	536694164	/nfs/dbraw/zinc/69/41/64/536694164.db2.gz	VMGMAZRKBULOTR-UHFFFAOYSA-N	0	0	346.456	2.221	3	10		EECFRN
CC(=O)N1[C@H]2Cc3cc(O)c(O)cc3[C@@H]1Cc1cc(O)c(O)cc12	ZINC000027859253	212580964	/nfs/dbraw/zinc/58/09/64/212580964.db2.gz	NQWWRBREYALKBM-KBPBESRZSA-N	0	0	327.336	2.252	1	10		EECFRN
CC(=O)Oc1cccc2c1C(=O)c1c(-c3ccncc3)noc1C2=O	ZINC000084711674	217635711	/nfs/dbraw/zinc/63/57/11/217635711.db2.gz	HDWUJUBMGVCVPM-UHFFFAOYSA-N	0	0	334.287	2.437	1	10		EECFRN
CC(=O)Oc1cccc2c1C(=O)[C@@H]1CC=C[C@H](OC(C)=O)[C@H]1C2=O	ZINC000104289486	219370425	/nfs/dbraw/zinc/37/04/25/219370425.db2.gz	NPMJTXFWZBYDJF-INWMFGNUSA-N	0	0	328.320	2.115	3	10		EECFRN
Cc1nnsc1C1=NNC(=O)/C1=C\c1cn(C)c2cccc(F)c12	ZINC000028954962	212646226	/nfs/dbraw/zinc/64/62/26/212646226.db2.gz	ADIQIFNAYVHQDY-POHAHGRESA-N	0	0	341.371	2.395	1	10		EECFRN
COC(=O)c1c(N)n(-c2ccccc2)c2c1C(=O)c1cccnc1C2=O	ZINC000040391652	213296890	/nfs/dbraw/zinc/29/68/90/213296890.db2.gz	PZKJIDQQPZADAV-UHFFFAOYSA-N	0	0	347.330	2.017	1	10		EECFRN
COc1cc([C@H]2OC[C@H](Cc3ccc(O)c(O)c3)[C@@H]2CO)ccc1O	ZINC000095099105	290970778	/nfs/dbraw/zinc/97/07/78/290970778.db2.gz	HBBXOCRPFXCLKC-CKFHNAJUSA-N	0	0	346.379	2.351	1	10	biogenic,in-vitro	EECFRN
COC(=O)C(=NNc1c(C)n(C)n(-c2ccccc2)c1=O)C(=O)OC	ZINC000102659782	219219625	/nfs/dbraw/zinc/21/96/25/219219625.db2.gz	DONWRONNQYLBQG-CELSGOLJSA-N	0	0	346.343	2.115	1	10		EECFRN
COc1cc(O)cc2c1C(=O)[C@H]1OCc3cc(O)c(O)cc3[C@H]1O2	ZINC000013410928	560216391	/nfs/dbraw/zinc/21/63/91/560216391.db2.gz	VBHQQUQXWGPBBF-IAGOWNOFSA-N	0	0	330.292	2.027	1	10	biogenic,in-vitro	EECFRN
Cc1cc(C)c(O)c2c1CC(C)(C)[C@@H]2NC(=O)CN1CCOCC1	ZINC000026168455	212509393	/nfs/dbraw/zinc/50/93/93/212509393.db2.gz	LFBWWEAIEIQUBE-GOSISDBHSA-N	0	0	332.444	2.081	1	10		EECFRN
CN1CCc2cc(CNC(=O)[C@H]3CCN(c4ccccc4)C3=O)ccc21	ZINC000011938017	211271329	/nfs/dbraw/zinc/27/13/29/211271329.db2.gz	YJBLXRUYZVOGIT-GOSISDBHSA-N	0	0	349.434	2.348	1	10		EECFRN
O=c1[nH]nc(Sc2ncc([N+](=O)[O-])s2)n1-c1cccc(F)c1	ZINC000040896021	213398500	/nfs/dbraw/zinc/39/85/00/213398500.db2.gz	VIHBNQNYEOBJEB-UHFFFAOYSA-N	0	0	339.333	2.216	1	10		EECFRN