smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CN(CCCc1cc(=O)[nH][n-]1)c1cc(Cl)cc(Cl)c1	ZINC000095583875	185381250	/nfs/dbraw/zinc/38/12/50/185381250.db2.gz	PTAZWZGFSFXWAY-UHFFFAOYSA-N	-1	3	300.189	3.491	1	0		DGAFHM
COc1ccc2c(OC)c(=O)[n-]c3c2c1-c1ccccc1C3=O	ZINC000013373029	290917610	/nfs/dbraw/zinc/91/76/10/290917610.db2.gz	CXPABOHANFIQBK-UHFFFAOYSA-N	-1	3	307.305	3.169	1	0	biogenic,in-vitro	DGAFHM
C[C@H]1CCC[C@@H](O)CCC/C=C\c2cc([O-])cc(O)c2C(=O)O1	ZINC000005258651	181222923	/nfs/dbraw/zinc/22/29/23/181222923.db2.gz	FPQFYIAXQDXNOR-NPHVUNIESA-N	-1	3	320.385	3.371	1	0		DGAFHM
CCOc1ccccc1-c1nc2c(ncn2C2CCCC2)c(=O)[n-]1	ZINC000028339321	581098295	/nfs/dbraw/zinc/09/82/95/581098295.db2.gz	QMMVRSQAVADTQB-UHFFFAOYSA-N	-1	3	324.384	3.300	1	0		DGAFHM
COc1cccc(-c2cc(-c3cc(OC)ccc3[O-])nc(N)n2)c1	ZINC000082149914	192361737	/nfs/dbraw/zinc/36/17/37/192361737.db2.gz	LBLXYWCZPUXWEH-UHFFFAOYSA-N	-1	3	323.352	3.116	1	0		DGAFHM
O=C(C=Cc1cccc(Cl)c1)Nc1nc(-c2ccccc2)n[n-]1	ZINC000073161626	191287382	/nfs/dbraw/zinc/28/73/82/191287382.db2.gz	LCUVPRHRXRSSGV-MDZDMXLPSA-N	-1	3	324.771	3.199	1	0		DGAFHM
O=C(NC(=O)c1c([O-])cccc1O)Nc1cccc2ccccc21	ZINC000043022470	183330569	/nfs/dbraw/zinc/33/05/69/183330569.db2.gz	CTSGSDZMMLKPCM-UHFFFAOYSA-N	-1	3	322.320	3.213	1	0		DGAFHM
N[C@H](Cc1ccc(F)cc1)c1csc([N-]c2ncccn2)n1	ZINC000061902809	184193504	/nfs/dbraw/zinc/19/35/04/184193504.db2.gz	HVRBMHAMUMSISP-GFCCVEGCSA-N	-1	3	315.377	3.058	3	0		DGAFHM
N[C@@H](Cc1ccc(F)cc1)c1csc([N-]c2ncccn2)n1	ZINC000061902810	184193779	/nfs/dbraw/zinc/19/37/79/184193779.db2.gz	HVRBMHAMUMSISP-LBPRGKRZSA-N	-1	3	315.377	3.058	3	0		DGAFHM
COc1cc(O)cc(/C=C/c2ccc(OC)c([O-])c2OC)c1	ZINC000015113736	560228360	/nfs/dbraw/zinc/22/83/60/560228360.db2.gz	DYWOJJOORBDHBP-SNAWJCMRSA-N	-1	3	302.326	3.294	1	0	in-vitro	DGAFHM
[O-]c1cc([C@H](O)C(F)(F)F)ccc1Oc1cccc(F)n1	ZINC000095573496	185380576	/nfs/dbraw/zinc/38/05/76/185380576.db2.gz	PHHYWTZCLMDQLC-LBPRGKRZSA-N	-1	3	303.211	3.314	1	0		DGAFHM
c1ccc(-c2nnc3n2N=Cc2cc4ccccc4nc2[N-]3)cc1	ZINC000072175660	191070756	/nfs/dbraw/zinc/07/07/56/191070756.db2.gz	JZNWJCSCYKJENC-UHFFFAOYSA-N	-1	3	312.336	3.433	1	0		DGAFHM
O=c1[nH]c(-c2c([O-])cccc2Br)nc2ccccc12	ZINC000169353963	197745376	/nfs/dbraw/zinc/74/53/76/197745376.db2.gz	LHMMDOKMWWYKEI-UHFFFAOYSA-N	-1	3	317.142	3.058	1	0		DGAFHM
COc1ccccc1[C@@H]1CC(=O)c2c(O)c(C)c([O-])c(C)c2O1	ZINC000058592302	184123985	/nfs/dbraw/zinc/12/39/85/184123985.db2.gz	FBBGOAHRHCYAPA-AWEZNQCLSA-N	-1	3	314.337	3.430	1	0		DGAFHM
N[C@@H](c1csc([N-]c2cnccn2)n1)c1ccccc1Cl	ZINC000061903713	184194332	/nfs/dbraw/zinc/19/43/32/184194332.db2.gz	ROVCZLRAZXJZET-CYBMUJFWSA-N	-1	3	317.805	3.378	3	0		DGAFHM
COc1cc([O-])c2c(c1)O[C@@H](c1ccccc1OC)CC2=O	ZINC000095912026	560057626	/nfs/dbraw/zinc/05/76/26/560057626.db2.gz	PVGRYICVBXLJGB-OAHLLOKOSA-N	-1	3	300.310	3.116	1	0	biogenic,in-vitro	DGAFHM
C[C@@H]1[N-]S(=O)(=O)c2cccc(Cl)c2O[C@H]1c1ccccc1	ZINC000072138363	191047679	/nfs/dbraw/zinc/04/76/79/191047679.db2.gz	GNYOHGJCLCXVGL-IINYFYTJSA-N	-1	3	323.801	3.141	1	0		DGAFHM
C[C@H]1[N-]S(=O)(=O)c2cccc(Cl)c2O[C@H]1c1ccccc1	ZINC000072138362	191047924	/nfs/dbraw/zinc/04/79/24/191047924.db2.gz	GNYOHGJCLCXVGL-QMTHXVAHSA-N	-1	3	323.801	3.141	1	0		DGAFHM
COc1c(C)c([O-])c(C=O)c2c1[C@@H](O)C[C@@H](c1ccccc1)O2	ZINC000006068790	181310663	/nfs/dbraw/zinc/31/06/63/181310663.db2.gz	DAAVAQORZATFQC-KBPBESRZSA-N	-1	3	314.337	3.079	1	0		DGAFHM
O=C(Nc1ccc(F)cc1F)c1cc(-c2ccccn2)[n-]n1	ZINC000015785526	182017170	/nfs/dbraw/zinc/01/71/70/182017170.db2.gz	ATNOKQSKVKPRCA-UHFFFAOYSA-N	-1	3	300.268	3.002	1	0		DGAFHM
CC(C)=CCc1cc2c(c(C=O)c1[O-])CC[C@H](/C=C/[C@@H](C)O)O2	ZINC000013385301	560216134	/nfs/dbraw/zinc/21/61/34/560216134.db2.gz	XWZLFKLXNARMNW-LGVMCUBASA-N	-1	3	316.397	3.344	1	0	in-vitro	DGAFHM
COc1ccc(-c2cnc(N)nc2-c2ccccc2[O-])cc1C	ZINC000040876787	183145242	/nfs/dbraw/zinc/14/52/42/183145242.db2.gz	OCPLTHUVBCNDLA-UHFFFAOYSA-N	-1	3	307.353	3.415	1	0		DGAFHM
CCOC(=O)C=Cc1c(=O)[n-]cnc1Oc1ccccc1Cl	ZINC000072177349	191070231	/nfs/dbraw/zinc/07/02/31/191070231.db2.gz	BHENOHBDHAIRNL-BQYQJAHWSA-N	-1	3	320.732	3.204	1	0		DGAFHM
CCCC1(CCC)C(=O)N=C(Nc2ccc(C)cc2)[N-]C1=O	ZINC000006493318	181346002	/nfs/dbraw/zinc/34/60/02/181346002.db2.gz	WWEMTCBGYKIQKE-UHFFFAOYSA-N	-1	3	301.390	3.006	3	0		DGAFHM
O=C1N2c3c(cccc3CCc3ccccc32)[C@]1([O-])C(F)(F)F	ZINC000003103091	180981255	/nfs/dbraw/zinc/98/12/55/180981255.db2.gz	NLNATMYORVUROW-MRXNPFEDSA-N	-1	3	319.282	3.213	3	0		DGAFHM
COc1c(C)c([O-])c(C=O)c2c1[C@@H](O)C[C@H](c1ccccc1)O2	ZINC000003581762	181037434	/nfs/dbraw/zinc/03/74/34/181037434.db2.gz	DAAVAQORZATFQC-UONOGXRCSA-N	-1	3	314.337	3.079	1	0	biogenic,in-vitro	DGAFHM
CC1(C)COc2cc([O-])c(C(=O)N3Cc4ccccc4C3)cc21	ZINC000058581148	184123581	/nfs/dbraw/zinc/12/35/81/184123581.db2.gz	JWGMTUMWXOAWGS-UHFFFAOYSA-N	-1	3	309.365	3.218	1	0		DGAFHM
C[C@](N)(C(=O)[O-])c1cccc(OCc2cccc(Cl)c2)c1	ZINC000005445202	181244481	/nfs/dbraw/zinc/24/44/81/181244481.db2.gz	HUBAYVPKJQJYSB-MRXNPFEDSA-N	-1	3	305.761	3.178	3	0		DGAFHM
CC[C@@H](C)Sc1nc2c(cnn2-c2ccc(C)cc2)c(=O)[n-]1	ZINC000006531130	181350537	/nfs/dbraw/zinc/35/05/37/181350537.db2.gz	XVPBLANCKAPBTR-LLVKDONJSA-N	-1	3	314.414	3.308	1	0		DGAFHM
C[C@@H]1C/C=C/CCCCC(=O)Cc2cc([O-])cc(O)c2C(=O)O1	ZINC000006030541	181307168	/nfs/dbraw/zinc/30/71/68/181307168.db2.gz	WSBASKMWDAUNEI-OGOUPESXSA-N	-1	3	318.369	3.275	1	0		DGAFHM
CN1CC[C@H](Nc2nc(-c3ccccc3[O-])nc3ccccc32)C1	ZINC000059275536	184136308	/nfs/dbraw/zinc/13/63/08/184136308.db2.gz	HKIOEJLYMGIAOQ-ZDUSSCGKSA-N	-1	3	320.396	3.118	1	0		DGAFHM
Cc1cnc(C)c([N-]c2nc([C@@H](N)c3ccccc3)cs2)n1	ZINC000061908274	184194851	/nfs/dbraw/zinc/19/48/51/184194851.db2.gz	FCMPHDBXDZZPRD-AWEZNQCLSA-N	-1	3	311.414	3.342	3	0		DGAFHM
CCC(=O)Nc1cc(NC(=O)/C=C/c2ccccc2)ccc1[O-]	ZINC000096929288	185392184	/nfs/dbraw/zinc/39/21/84/185392184.db2.gz	WRYFNCHXFIGFPD-DHZHZOJOSA-N	-1	3	310.353	3.393	1	0		DGAFHM
COc1cc([O-])cc2c1C(=O)O[C@@H](C)CC(=O)CCCCC2	ZINC000006018209	181306446	/nfs/dbraw/zinc/30/64/46/181306446.db2.gz	INSZIEBAMCBLFE-NSHDSACASA-N	-1	3	306.358	3.022	1	0		DGAFHM
Cc1sc(C)c2[n-]c([S@](=O)Cc3ccc(C)cn3)nc12	ZINC000013448848	181851247	/nfs/dbraw/zinc/85/12/47/181851247.db2.gz	KFDDUABLCIPTOB-FQEVSTJZSA-N	-1	3	305.428	3.252	1	0		DGAFHM
COc1cc2ccnc3c2c(c1OC)C(=O)c1cc([O-])ccc1-3	ZINC000014588332	560222623	/nfs/dbraw/zinc/22/26/23/560222623.db2.gz	YDWCYBHIDYZMRV-UHFFFAOYSA-N	-1	3	307.305	3.169	1	0	biogenic,in-vitro	DGAFHM
COc1ccc([C@@H]2CC(=O)c3ccc([O-])c(C)c3O2)c(OC)c1	ZINC000073198152	191291744	/nfs/dbraw/zinc/29/17/44/191291744.db2.gz	SCDRDJZGPKYSJC-KRWDZBQOSA-N	-1	3	314.337	3.424	1	0		DGAFHM
Cc1c([O-])c(C)c2c(c1O)C(=O)C[C@@H](c1ccccc1O)O2	ZINC000006068781	181310626	/nfs/dbraw/zinc/31/06/26/181310626.db2.gz	WOGYXYDORXIAGE-ZDUSSCGKSA-N	-1	3	300.310	3.127	1	0	biogenic,in-vitro	DGAFHM
CC(=O)c1c([O-])n(O)c2cc(NC(=O)c3cccs3)ccc21	ZINC000017837281	182085975	/nfs/dbraw/zinc/08/59/75/182085975.db2.gz	JNRVUYYOUJFYCM-UHFFFAOYSA-N	-1	3	316.338	3.101	1	0		DGAFHM
CCc1cc([O-])c(Oc2ccc(C(=O)NC)cc2F)cc1F	ZINC000095576384	185380721	/nfs/dbraw/zinc/38/07/21/185380721.db2.gz	AYWSGCFRAPNCFU-UHFFFAOYSA-N	-1	3	307.296	3.385	1	0		DGAFHM
O=C(/C=C/c1ccccc1)Nc1ccc([O-])c(NC(=O)C2CC2)c1	ZINC000096929289	185392392	/nfs/dbraw/zinc/39/23/92/185392392.db2.gz	SRPSCIDDADFRHQ-IZZDOVSWSA-N	-1	3	322.364	3.393	1	0		DGAFHM
CCc1ccc(Oc2ccc(S(C)(=O)=O)cc2F)c([O-])c1	ZINC000095575802	185380387	/nfs/dbraw/zinc/38/03/87/185380387.db2.gz	XPHJCRSNVXJMRS-UHFFFAOYSA-N	-1	3	310.346	3.290	1	0		DGAFHM
[O-]c1ccc(-c2nnc(CN3CCc4ccsc4C3)o2)cc1	ZINC000095601121	185382378	/nfs/dbraw/zinc/38/23/78/185382378.db2.gz	IXRXWUHZDNJKKL-UHFFFAOYSA-N	-1	3	313.382	3.062	1	0		DGAFHM
C[C@H]1[N-]S(=O)(=O)c2cc(Cl)ccc2O[C@@H]1c1ccccc1	ZINC000061924297	184195569	/nfs/dbraw/zinc/19/55/69/184195569.db2.gz	AZSTVLMEUGAUHT-BMIGLBTASA-N	-1	3	323.801	3.141	3	0		DGAFHM
CCCc1c([O-])cc(O)c2c1O[C@H](c1ccc(O)cc1)CC2=O	ZINC000014970962	581094540	/nfs/dbraw/zinc/09/45/40/581094540.db2.gz	PFCDDRUHZAMKHP-INIZCTEOSA-N	-1	3	314.337	3.462	1	0	in-vivo	DGAFHM
[O-]c1cc([C@@H](O)C(F)(F)F)ccc1Oc1cccc(F)n1	ZINC000095573497	185380514	/nfs/dbraw/zinc/38/05/14/185380514.db2.gz	PHHYWTZCLMDQLC-GFCCVEGCSA-N	-1	3	303.211	3.314	1	0		DGAFHM
O=C(C=Cc1ccc(Cl)cc1)Nc1nc(-c2ccccc2)n[n-]1	ZINC000073163942	191286530	/nfs/dbraw/zinc/28/65/30/191286530.db2.gz	CADOYRXEODKSFS-DHZHZOJOSA-N	-1	3	324.771	3.199	1	0		DGAFHM
CC1(C)CNc2cc([O-])c(C(=O)N3Cc4ccccc4C3)cc21	ZINC000058575992	184122636	/nfs/dbraw/zinc/12/26/36/184122636.db2.gz	ATFBTSVSJAEVMV-UHFFFAOYSA-N	-1	3	308.381	3.251	1	0	in-vitro	DGAFHM
COc1c(C)c([O-])c(C=O)c2c1[C@H](O)C[C@@H](c1ccccc1)O2	ZINC000006068788	181310622	/nfs/dbraw/zinc/31/06/22/181310622.db2.gz	DAAVAQORZATFQC-KGLIPLIRSA-N	-1	3	314.337	3.079	1	0		DGAFHM
CCOC(=O)c1c(N)oc2c1c(SC)c([O-])c1ncccc21	ZINC000066157576	184393803	/nfs/dbraw/zinc/39/38/03/184393803.db2.gz	RQKBPFDQICQADA-UHFFFAOYSA-N	-1	3	318.354	3.167	1	0		DGAFHM
COc1cccc(-c2nnc(-c3ccc(O)cc3[O-])s2)c1	ZINC000095586899	185381668	/nfs/dbraw/zinc/38/16/68/185381668.db2.gz	MJKXTXVMNWICJB-UHFFFAOYSA-N	-1	3	300.339	3.292	1	0		DGAFHM
N[C@H](c1csc([N-]c2cnccn2)n1)c1ccccc1Cl	ZINC000061903712	184194023	/nfs/dbraw/zinc/19/40/23/184194023.db2.gz	ROVCZLRAZXJZET-ZDUSSCGKSA-N	-1	3	317.805	3.378	3	0		DGAFHM
CC(C)c1cc2c(cc1[O-])[C@@]1(O)CCC[C@](C)(CO)[C@@H]1CC2=O	ZINC000066102567	184389515	/nfs/dbraw/zinc/38/95/15/184389515.db2.gz	RDRFKMSTCAZPEC-OTWHNJEPSA-N	-1	3	318.413	3.088	1	0	in-vitro	DGAFHM
COc1cc2oc3c(c2c([O-])c1)COc1cc(OC)cc(O)c1-3	ZINC000014763555	560225843	/nfs/dbraw/zinc/22/58/43/560225843.db2.gz	RVGZSUMTFIEORY-UHFFFAOYSA-N	-1	3	314.293	3.421	1	0	biogenic,in-vitro	DGAFHM
COc1c(C)c2c(c([O-])c1C=O)C(=O)C[C@@H](c1ccccc1)O2	ZINC000015217432	560229425	/nfs/dbraw/zinc/22/94/25/560229425.db2.gz	HGTSZOYDQGUVER-AWEZNQCLSA-N	-1	3	312.321	3.228	1	0	in-vitro	DGAFHM
COc1ccccc1-c1nnc(-c2ccc(O)cc2[O-])s1	ZINC000095591930	185382021	/nfs/dbraw/zinc/38/20/21/185382021.db2.gz	JKHQRBJYLPJJLG-UHFFFAOYSA-N	-1	3	300.339	3.292	1	0		DGAFHM
C[C@@H]1[N-]S(=O)(=O)c2cccc(Cl)c2O[C@@H]1c1ccccc1	ZINC000072138365	191047635	/nfs/dbraw/zinc/04/76/35/191047635.db2.gz	GNYOHGJCLCXVGL-HZMBPMFUSA-N	-1	3	323.801	3.141	3	0		DGAFHM
Cc1ccc([O-])c(C(=O)NC[C@]2(C)C[C@H](O)CC(C)(C)C2)c1	ZINC000003596339	181037916	/nfs/dbraw/zinc/03/79/16/181037916.db2.gz	KKAWWXZKEJBVTJ-FZKQIMNGSA-N	-1	3	305.418	3.008	1	0		DGAFHM
COc1ccc2c(c1)[C@H](CC[N-]C(=O)C(F)(F)F)CCC2	ZINC000003825734	181046866	/nfs/dbraw/zinc/04/68/66/181046866.db2.gz	MFGFWEKQJLGWKW-NSHDSACASA-N	-1	3	301.308	3.184	1	0		DGAFHM
C[C@@](N)(C(=O)[O-])c1cccc(OCc2cccc(Cl)c2)c1	ZINC000005445207	181243894	/nfs/dbraw/zinc/24/38/94/181243894.db2.gz	HUBAYVPKJQJYSB-INIZCTEOSA-N	-1	3	305.761	3.178	3	0		DGAFHM
Cc1c(C)c2ccc(OCc3n[n-]c(=S)s3)cc2oc1=O	ZINC000095579816	185380846	/nfs/dbraw/zinc/38/08/46/185380846.db2.gz	BEQHZKCBHKEYQI-UHFFFAOYSA-N	-1	3	320.395	3.129	1	0		DGAFHM
O=C([N-]c1nonc1-c1nc2ccccc2[nH]1)c1ccccc1F	ZINC000096915289	185391572	/nfs/dbraw/zinc/39/15/72/185391572.db2.gz	HHCLGAAQDLMHRV-UHFFFAOYSA-N	-1	3	323.287	3.004	1	0		DGAFHM
CCOc1ccc(-c2cnc(N)nc2-c2ccccc2[O-])cc1	ZINC000040896913	183146961	/nfs/dbraw/zinc/14/69/61/183146961.db2.gz	CYYAPSPMQLAUOB-UHFFFAOYSA-N	-1	3	307.353	3.497	1	0		DGAFHM
CCCCCCc1ccc(Cn2cc(Cl)c(=O)[n-]c2=O)cc1	ZINC000040940305	183149671	/nfs/dbraw/zinc/14/96/71/183149671.db2.gz	FPQNNGRMQUCKJS-UHFFFAOYSA-N	-1	3	320.820	3.361	1	0		DGAFHM
O=C(Nc1nc2ccc(O)cc2s1)c1cc([O-])ccc1F	ZINC000095553775	185378992	/nfs/dbraw/zinc/37/89/92/185378992.db2.gz	UFBYJINGGRNSFO-UHFFFAOYSA-N	-1	3	304.302	3.099	1	0		DGAFHM
COc1ccc(-c2nnc(-c3ccc(O)cc3[O-])s2)cc1	ZINC000095587999	185381760	/nfs/dbraw/zinc/38/17/60/185381760.db2.gz	VPIWBAQUZNZAAJ-UHFFFAOYSA-N	-1	3	300.339	3.292	1	0		DGAFHM
COc1ccc([O-])c(-c2cc(-c3ccc(F)cc3)nc(N)n2)c1	ZINC000073276571	191300027	/nfs/dbraw/zinc/30/00/27/191300027.db2.gz	MSLRHWMGUIOYGL-UHFFFAOYSA-N	-1	3	311.316	3.246	1	0		DGAFHM
COc1ccc(-c2cnc(N)nc2-c2ccccc2[O-])cc1OC	ZINC000039406774	183018383	/nfs/dbraw/zinc/01/83/83/183018383.db2.gz	DFIKJZTWXBZGFC-UHFFFAOYSA-N	-1	3	323.352	3.116	1	0		DGAFHM
COc1cc2c(cc1[O-])[C@@]1(C)CC[C@H](O)C(C)(C)[C@H]1CC2=O	ZINC000035465002	431830675	/nfs/dbraw/zinc/83/06/75/431830675.db2.gz	JKTSDLANZJEZMK-SOLBZPMBSA-N	-1	3	304.386	3.042	1	0		DGAFHM
Cc1c(=O)[n-]c(NC2CCCC2)nc1Cc1c(F)cccc1F	ZINC000009692003	581092037	/nfs/dbraw/zinc/09/20/37/581092037.db2.gz	KKDXAEVIBXHCBE-UHFFFAOYSA-N	-1	3	319.355	3.302	1	0		DGAFHM
COC(=O)c1cccc(Oc2nc[n-]c(=O)c2-c2ccccc2)c1	ZINC000072175764	191070240	/nfs/dbraw/zinc/07/02/40/191070240.db2.gz	FRQVDWUFJNYMHD-UHFFFAOYSA-N	-1	3	322.320	3.016	1	0		DGAFHM
COc1ccc([C@@H]2CC(=O)c3c(O)c(C)c([O-])c(C)c3O2)cc1	ZINC000006068777	181310880	/nfs/dbraw/zinc/31/08/80/181310880.db2.gz	DZTRDRPCROOSOG-AWEZNQCLSA-N	-1	3	314.337	3.430	1	0	biogenic,in-vitro	DGAFHM
Nc1nc(=S)[n-]c2c1[C@H]1CCCN1C(=O)N2c1ccccc1	ZINC000096935384	185392721	/nfs/dbraw/zinc/39/27/21/185392721.db2.gz	CMMUUUMXJVVBDO-SNVBAGLBSA-N	-1	3	313.386	3.130	1	0		DGAFHM
CC(=O)Nc1ccc2oc(-c3cccc(F)c3)c([O-])c(=O)c2c1	ZINC000058583116	184123415	/nfs/dbraw/zinc/12/34/15/184123415.db2.gz	PDEFJXVKLVEWIO-UHFFFAOYSA-N	-1	3	313.284	3.263	1	0		DGAFHM
COc1ccc([C@H]2CC(=O)c3c(O)c(C)c([O-])c(C)c3O2)cc1	ZINC000014780059	560226247	/nfs/dbraw/zinc/22/62/47/560226247.db2.gz	DZTRDRPCROOSOG-CQSZACIVSA-N	-1	3	314.337	3.430	1	0	biogenic,in-vitro	DGAFHM
O=C(CCc1ccccc1)[N-]c1nc2ccccc2c(=O)s1	ZINC000096905752	185390824	/nfs/dbraw/zinc/39/08/24/185390824.db2.gz	KLNYLDYPZCWDDA-UHFFFAOYSA-N	-1	3	310.378	3.228	1	0		DGAFHM
C[C@H]1[N-]S(=O)(=O)c2cccc(Cl)c2O[C@@H]1c1ccccc1	ZINC000072138364	191047863	/nfs/dbraw/zinc/04/78/63/191047863.db2.gz	GNYOHGJCLCXVGL-YGRLFVJLSA-N	-1	3	323.801	3.141	3	0		DGAFHM
Cc1cnc(C)c([N-]c2nc([C@H](N)c3ccccc3)cs2)n1	ZINC000061908273	184194638	/nfs/dbraw/zinc/19/46/38/184194638.db2.gz	FCMPHDBXDZZPRD-CQSZACIVSA-N	-1	3	311.414	3.342	3	0		DGAFHM
CC(C)=CCc1cc2c(c(C=O)c1[O-])CC[C@@H](/C=C/[C@H](C)O)O2	ZINC000013385298	560216154	/nfs/dbraw/zinc/21/61/54/560216154.db2.gz	XWZLFKLXNARMNW-KSLFURFDSA-N	-1	3	316.397	3.344	1	0	in-vitro	DGAFHM
[O-]c1cc2c(cc1Cl)CCN1Cc3ccc(O)cc3C[C@H]21	ZINC000096930019	185392174	/nfs/dbraw/zinc/39/21/74/185392174.db2.gz	CJOFMPAUHPDCBS-MRXNPFEDSA-N	-1	3	301.773	3.407	1	0		DGAFHM
CCOc1ccc([O-])c(-c2cc(-c3ccccc3)nc(N)n2)c1	ZINC000073292519	191301554	/nfs/dbraw/zinc/30/15/54/191301554.db2.gz	INLQAVSBAAUSMG-UHFFFAOYSA-N	-1	3	307.353	3.497	1	0		DGAFHM
CC(=O)Oc1cc(/C=C/c2ccc([O-])cc2)cc(OC(C)=O)c1	ZINC000005858382	181290428	/nfs/dbraw/zinc/29/04/28/181290428.db2.gz	YBTSXNIAKDYGPK-ONEGZZNKSA-N	-1	3	312.321	3.413	1	0		DGAFHM
[O-]c1cc(O)ccc1-c1n[nH]cc1-c1cnn(-c2ccccc2)c1	ZINC000017920484	182088281	/nfs/dbraw/zinc/08/82/81/182088281.db2.gz	ICSLOTATNMMLRA-UHFFFAOYSA-N	-1	3	318.336	3.341	1	0		DGAFHM
CN(C)c1ccc(-c2cnc(N)nc2-c2ccccc2[O-])cc1	ZINC000040845264	183141392	/nfs/dbraw/zinc/14/13/92/183141392.db2.gz	YMGYTJBSFNAKGY-UHFFFAOYSA-N	-1	3	306.369	3.164	1	0		DGAFHM
C[C@@H]1[N-]S(=O)(=O)c2cc(Cl)ccc2O[C@@H]1c1ccccc1	ZINC000061931125	184196618	/nfs/dbraw/zinc/19/66/18/184196618.db2.gz	AZSTVLMEUGAUHT-BONVTDFDSA-N	-1	3	323.801	3.141	3	0		DGAFHM
Cc1cc([O-])c2c(c1)oc(=O)c1c2CCN(Cc2ccccc2)C1	ZINC000003609897	181040036	/nfs/dbraw/zinc/04/00/36/181040036.db2.gz	ZGJQCYQHRMZBNX-UHFFFAOYSA-N	-1	3	321.376	3.365	1	0		DGAFHM
CCCCCc1cc([O-])c2c(c1)oc(=O)c1c2CCN(C)C1	ZINC000019855585	182157403	/nfs/dbraw/zinc/15/74/03/182157403.db2.gz	MEBZGLZNIWIHGA-UHFFFAOYSA-N	-1	3	301.386	3.219	3	0		DGAFHM
COc1ccccc1[C@H]1CC(=O)c2c(O)c(C)c([O-])c(C)c2O1	ZINC000064379358	184295860	/nfs/dbraw/zinc/29/58/60/184295860.db2.gz	FBBGOAHRHCYAPA-CQSZACIVSA-N	-1	3	314.337	3.430	1	0		DGAFHM
Nc1nc(=S)[n-]c2c1[C@@H]1CCCN1C(=O)N2c1ccccc1	ZINC000096935383	185392677	/nfs/dbraw/zinc/39/26/77/185392677.db2.gz	CMMUUUMXJVVBDO-JTQLQIEISA-N	-1	3	313.386	3.130	1	0		DGAFHM
CC(=O)Nc1ccc2oc(-c3ccccc3F)c([O-])c(=O)c2c1	ZINC000058576599	184122807	/nfs/dbraw/zinc/12/28/07/184122807.db2.gz	LJWUYLROEFKHFI-UHFFFAOYSA-N	-1	3	313.284	3.263	1	0		DGAFHM
CC(C)=CCc1cc2c(c(C=O)c1[O-])CC[C@@H](/C=C/[C@@H](C)O)O2	ZINC000013385299	560216184	/nfs/dbraw/zinc/21/61/84/560216184.db2.gz	XWZLFKLXNARMNW-RLWBPUTGSA-N	-1	3	316.397	3.344	1	0	in-vitro	DGAFHM
[O-]c1csc(N2N=C(c3ccccc3)C[C@@H]2c2ccccc2)n1	ZINC000073351303	191308300	/nfs/dbraw/zinc/30/83/00/191308300.db2.gz	ZJSPQEYXVVTWGL-MRXNPFEDSA-N	-1	3	321.405	3.467	1	0		DGAFHM
O=C(OCc1cccnc1)c1cc2c3ccccc3nc-2c[n-]1	ZINC000100707861	193802931	/nfs/dbraw/zinc/80/29/31/193802931.db2.gz	OLMRGLYJTFPUHQ-UHFFFAOYSA-N	-1	3	303.321	3.420	1	0		DGAFHM
CC(=O)Nc1ccc2oc(-c3ccc(F)cc3)c([O-])c(=O)c2c1	ZINC000058581867	184123465	/nfs/dbraw/zinc/12/34/65/184123465.db2.gz	CCWAGRVNVRKFRK-UHFFFAOYSA-N	-1	3	313.284	3.263	1	0		DGAFHM
CC(C)=CCc1cc2c(c(C=O)c1[O-])CC[C@H](/C=C/[C@H](C)O)O2	ZINC000013385300	560216196	/nfs/dbraw/zinc/21/61/96/560216196.db2.gz	XWZLFKLXNARMNW-HSRYQADGSA-N	-1	3	316.397	3.344	1	0	in-vitro	DGAFHM
[O-]c1cc2c(cc1Cl)CCN1Cc3ccc(O)cc3C[C@@H]21	ZINC000096930020	185392180	/nfs/dbraw/zinc/39/21/80/185392180.db2.gz	CJOFMPAUHPDCBS-INIZCTEOSA-N	-1	3	301.773	3.407	1	0		DGAFHM
COc1ccc(-c2cc(-c3cc(OC)ccc3[O-])nc(N)n2)cc1	ZINC000082152213	192361479	/nfs/dbraw/zinc/36/14/79/192361479.db2.gz	ITHSFDUGPLLJNI-UHFFFAOYSA-N	-1	3	323.352	3.116	1	0		DGAFHM
COc1ccc([C@H]2CC(=O)c3ccc([O-])c(C)c3O2)c(OC)c1	ZINC000073198153	191291857	/nfs/dbraw/zinc/29/18/57/191291857.db2.gz	SCDRDJZGPKYSJC-QGZVFWFLSA-N	-1	3	314.337	3.424	1	0		DGAFHM
CC(C)(C)c1cnc(C(=O)Nc2cc([O-])ccc2Cl)cn1	ZINC000040424726	183065303	/nfs/dbraw/zinc/06/53/03/183065303.db2.gz	BBEGMNNKWSMKFC-UHFFFAOYSA-N	-1	3	305.765	3.385	1	0		DGAFHM
[O-]c1csc(N2N=C(c3ccccc3)C[C@H]2c2ccccc2)n1	ZINC000073351302	191308586	/nfs/dbraw/zinc/30/85/86/191308586.db2.gz	ZJSPQEYXVVTWGL-INIZCTEOSA-N	-1	3	321.405	3.467	1	0		DGAFHM
COc1cc([O-])cc(/C=C/c2ccc(O)c(OC)c2OC)c1	ZINC000015113734	560228380	/nfs/dbraw/zinc/22/83/80/560228380.db2.gz	VACLJIVMBBSOOR-SNAWJCMRSA-N	-1	3	302.326	3.294	1	0	in-vitro	DGAFHM