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@H]1CN(C2=NC(=O)/C(=C\c3ccccc3[O-])S2)C[C@H](C)O1	ZINC000005696764	181273499	/nfs/dbraw/zinc/27/34/99/181273499.db2.gz	WXAKZNMWICFPFG-UDDXXMGHSA-N	-1	3	318.398	2.472	50	10		DECAHM
CSC1=NSC2=NC(=O)/C(=C\c3ccc([O-])cc3)C(=N)N12	ZINC000003894846	401725038	/nfs/dbraw/zinc/72/50/38/401725038.db2.gz	VYODTPGNACSQJS-OAOWJTDASA-N	-1	3	318.383	2.332	50	10		DECAHM
C[C@@H]1CN(C2=NC(=O)/C(=C\c3ccc([O-])cc3)S2)C[C@@H](C)O1	ZINC000004614711	288113687	/nfs/dbraw/zinc/11/36/87/288113687.db2.gz	VMDWJVZCKMYDND-PRRORJFTSA-N	-1	3	318.398	2.472	50	10		DECAHM
Cc1nn(C)c(C)c1CCCNC(=O)c1ccc(C)c(O)c1[O-]	ZINC000097079821	402104350	/nfs/dbraw/zinc/10/43/50/402104350.db2.gz	FBQWFTXNYUQEGS-UHFFFAOYSA-N	-1	3	317.389	2.119	50	10		DECAHM
CCc1cnc(N2CCN(Cc3ccc(F)cc3[O-])CC2)nc1	ZINC000065454439	402124887	/nfs/dbraw/zinc/12/48/87/402124887.db2.gz	AQYXNSMDHAUFMG-UHFFFAOYSA-N	-1	3	316.380	2.206	50	10		DECAHM
COc1cc(Br)cc(CN2CCC(O)CC2)c1[O-]	ZINC000023282159	182355930	/nfs/dbraw/zinc/35/59/30/182355930.db2.gz	GTYWWIWMPWAHQA-UHFFFAOYSA-N	-1	3	316.195	2.120	50	10		DECAHM
COC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)cc1	ZINC000000363229	401695578	/nfs/dbraw/zinc/69/55/78/401695578.db2.gz	GOYWUZJPYLTVRJ-UHFFFAOYSA-N	-1	3	322.342	2.371	50	10		DECAHM
COC(=O)c1cc([N-]S(=O)(=O)c2ccc(C)cc2)ccc1O	ZINC000000365603	401695696	/nfs/dbraw/zinc/69/56/96/401695696.db2.gz	MJGASXSWYPYCFU-UHFFFAOYSA-N	-1	3	321.354	2.288	50	10		DECAHM
CC(=O)Nc1ccc([O-])c(C(=O)N(C)Cc2ccccc2O)c1	ZINC000055285969	402079636	/nfs/dbraw/zinc/07/96/36/402079636.db2.gz	SMWLXQLYSXSDPZ-UHFFFAOYSA-N	-1	3	314.341	2.328	50	10		DECAHM
COC(=O)c1c(C)oc2ccc([O-])c(CN3CCOCC3)c21	ZINC000019793994	182149978	/nfs/dbraw/zinc/14/99/78/182149978.db2.gz	JYGKEBQBPFRIKB-UHFFFAOYSA-N	-1	3	305.330	2.066	50	10		DECAHM
COc1cccc([O-])c1CN1CCN(C2CCCCC2)C(=O)C1	ZINC000065375863	184331083	/nfs/dbraw/zinc/33/10/83/184331083.db2.gz	UXJIGBFIDNHRTE-UHFFFAOYSA-N	-1	3	318.417	2.378	50	10		DECAHM
COc1ccc([C@]23NCCCN2C(=O)c2ccccc23)c([O-])c1	ZINC000071782946	295253099	/nfs/dbraw/zinc/25/30/99/295253099.db2.gz	YPBOBFSCDHHQFC-GOSISDBHSA-N	-1	3	310.353	2.051	50	10		DECAHM
C[C@H]1CN(C2=NC(=O)/C(=C\c3ccc([O-])cc3)S2)C[C@H](C)O1	ZINC000013533172	300231112	/nfs/dbraw/zinc/23/11/12/300231112.db2.gz	VMDWJVZCKMYDND-UDDXXMGHSA-N	-1	3	318.398	2.472	50	10		DECAHM
N=C1Nc2nc3ccccc3n2[C@@H](c2cc(Cl)ccc2[O-])N1	ZINC000007126830	303360444	/nfs/dbraw/zinc/36/04/44/303360444.db2.gz	ZHMWPCZTUSWCMW-ZDUSSCGKSA-N	-1	3	313.748	2.492	50	10		DECAHM
COc1ccc([C@]23OCCCN2C(=O)c2ccccc23)c([O-])c1	ZINC000019799613	354045450	/nfs/dbraw/zinc/04/54/50/354045450.db2.gz	FVJACRLJGMRBNP-SFHVURJKSA-N	-1	3	311.337	2.478	50	10		DECAHM
O=C1CN(Cc2ccccc2[O-])CCN1Cc1ccc(F)cc1	ZINC000065405122	184337971	/nfs/dbraw/zinc/33/79/71/184337971.db2.gz	CKMJVEUWGMYGQN-UHFFFAOYSA-N	-1	3	314.360	2.376	50	10		DECAHM
CCC1=NN2C(=NC(=O)/C(=C\c3ccc([O-])cc3)C2=N)S1	ZINC000004996878	401728133	/nfs/dbraw/zinc/72/81/33/401728133.db2.gz	FZHLGMJAWAGIDG-IYTUHVGOSA-N	-1	3	300.343	2.421	50	10		DECAHM
C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc([O-])cc3)S2)C[C@H](C)O1	ZINC000033429990	401890657	/nfs/dbraw/zinc/89/06/57/401890657.db2.gz	VMDWJVZCKMYDND-FGLUKDLVSA-N	-1	3	318.398	2.472	50	10		DECAHM
O=C(Cc1ccc2c(c1)OCCCO2)c1ccc([O-])c(O)c1O	ZINC000000241872	401691915	/nfs/dbraw/zinc/69/19/15/401691915.db2.gz	VIMZUXAZRCQPHN-UHFFFAOYSA-N	-1	3	316.309	2.390	50	10	biogenic	DECAHM
Cc1ccc(CNC(=O)c2ccc([O-])c(O)c2)c(N(C)C)c1	ZINC000097235038	402119018	/nfs/dbraw/zinc/11/90/18/402119018.db2.gz	YCQDRRCQQVZCHF-UHFFFAOYSA-N	-1	3	300.358	2.402	50	10		DECAHM
COc1ccc([C@@]23OCCCN2C(=O)c2ccccc23)c([O-])c1	ZINC000019799611	354045204	/nfs/dbraw/zinc/04/52/04/354045204.db2.gz	FVJACRLJGMRBNP-GOSISDBHSA-N	-1	3	311.337	2.478	50	10		DECAHM
CN(C)Cc1ccc(CNC(=O)c2ccc([O-])c(O)c2)cc1F	ZINC000097050730	402103354	/nfs/dbraw/zinc/10/33/54/402103354.db2.gz	OQDMCXDGWJNQIH-UHFFFAOYSA-N	-1	3	318.348	2.229	50	10		DECAHM
COc1ccc(N=Cc2c(N)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000106348555	194199206	/nfs/dbraw/zinc/19/92/06/194199206.db2.gz	GVRLBGUIJVWUIG-RVDMUPIBSA-N	-1	3	308.341	2.310	50	10		DECAHM
CCC12CN3CC(C)(CN(C1)C3c1cccc(OC)c1[O-])C2=O	ZINC000019323557	401821979	/nfs/dbraw/zinc/82/19/79/401821979.db2.gz	PGRZKKGBLLDBOW-UHFFFAOYSA-N	-1	3	316.401	2.016	50	10	biogenic	DECAHM
CCCC12CN3CC(C)(CN(C1)C3c1ccc(O)cc1[O-])C2=O	ZINC000019322269	182115317	/nfs/dbraw/zinc/11/53/17/182115317.db2.gz	QIWUZRLMUZFCGZ-UHFFFAOYSA-N	-1	3	316.401	2.103	50	10		DECAHM
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Cl)ccc1[O-]	ZINC000000191852	401689493	/nfs/dbraw/zinc/68/94/93/401689493.db2.gz	JOYOMAFSELZVOP-GFCCVEGCSA-N	-1	3	310.737	2.237	50	10		DECAHM
O=C1NC[C@@]2(CCCN(Cc3cc(Cl)c(F)cc3[O-])C2)O1	ZINC000952874673	792790409	/nfs/dbraw/zinc/79/04/09/792790409.db2.gz	LKEWTSNLRKGMOQ-CQSZACIVSA-N	-1	3	314.744	2.259	50	10		DECAHM
CCOCc1cc(CN2CCN(C)CC2)c([O-])c2ncccc12	ZINC000021167846	182268116	/nfs/dbraw/zinc/26/81/16/182268116.db2.gz	NOYJZIIMKZIQSO-UHFFFAOYSA-N	-1	3	315.417	2.224	50	10		DECAHM
COc1ccc(S(=O)(=O)[N-]c2ccc3c(c2)OCO3)cc1	ZINC000000433959	401698160	/nfs/dbraw/zinc/69/81/60/401698160.db2.gz	CVVMLFWUNMQWGQ-UHFFFAOYSA-N	-1	3	307.327	2.225	50	10		DECAHM
Cc1c(C)c(=O)oc2c(C)c([O-])c(CN3CCN(C)CC3)cc12	ZINC000020412213	401823954	/nfs/dbraw/zinc/82/39/54/401823954.db2.gz	XWODARNIAWIHSE-UHFFFAOYSA-N	-1	3	316.401	2.171	50	10		DECAHM
Nc1nc2c(c(-c3cccnc3)n1)CN(Cc1ccccc1[O-])C2	ZINC000065425264	184343076	/nfs/dbraw/zinc/34/30/76/184343076.db2.gz	QNGMJNFBBXKRAD-UHFFFAOYSA-N	-1	3	319.368	2.342	50	10		DECAHM
COc1ccc(NC(=S)NN=c2nc(C)cc(C)[n-]2)cc1	ZINC000001447481	401707857	/nfs/dbraw/zinc/70/78/57/401707857.db2.gz	PTQRRRVCKBIEAB-UHFFFAOYSA-N	-1	3	303.391	2.416	50	10		DECAHM
Cn1cc(CNC(=O)c2cccc(O)c2[O-])c(-c2ccccc2)n1	ZINC000193159041	356223042	/nfs/dbraw/zinc/22/30/42/356223042.db2.gz	CJWYEVFBBYKUNL-UHFFFAOYSA-N	-1	3	323.352	2.428	50	10		DECAHM
CCOC(C)=c1c(=O)n(-c2ccc(F)cc2)[n-]c1=CC(=O)OC	ZINC000010493869	401770593	/nfs/dbraw/zinc/77/05/93/401770593.db2.gz	YOXQKXHBAGEVID-GDNBJRDFSA-N	-1	3	320.320	2.402	50	10		DECAHM
O=C(CC1CCCC1)N1CCN(C(=O)c2cc([O-])cs2)CC1	ZINC000101072632	424846656	/nfs/dbraw/zinc/84/66/56/424846656.db2.gz	CXPXHRFAJRICMZ-UHFFFAOYSA-N	-1	3	322.430	2.318	50	10		DECAHM
COc1ccccc1[C@H](Nn1cnnc1)c1cccc(F)c1[O-]	ZINC000022018998	354052055	/nfs/dbraw/zinc/05/20/55/354052055.db2.gz	SPXZWCAJRKSTBG-HNNXBMFYSA-N	-1	3	314.320	2.465	50	10		DECAHM
[O-]c1ccc2ccncc2c1CN1CCN(c2cnccn2)CC1	ZINC000012979411	401794604	/nfs/dbraw/zinc/79/46/04/401794604.db2.gz	RGPNFGSFFGLMRG-UHFFFAOYSA-N	-1	3	321.384	2.053	50	10		DECAHM
COc1ccc(C(=O)NCc2ccc(N(C)C)cc2)c([O-])c1	ZINC000018214905	182099290	/nfs/dbraw/zinc/09/92/90/182099290.db2.gz	UAENUISPSXCKAI-UHFFFAOYSA-N	-1	3	300.358	2.397	50	10		DECAHM
COc1ccc(/C=C2/C(=O)[N-]N(c3ccc(F)cc3)C2=O)cc1	ZINC000032099681	182635098	/nfs/dbraw/zinc/63/50/98/182635098.db2.gz	LINXJZUGPQVKNT-GDNBJRDFSA-N	-1	3	312.300	2.296	50	10		DECAHM
CCCN1C(=O)/C(=C\c2cc(Cl)ccc2[O-])C(=O)N(C)C1=O	ZINC000575443083	406811109	/nfs/dbraw/zinc/81/11/09/406811109.db2.gz	WAEKNAPGSIGQFW-FLIBITNWSA-N	-1	3	322.748	2.260	50	10		DECAHM
O=C(NCC[S@](=O)Cc1ccccc1)c1cc([O-])cs1	ZINC000101167247	424846669	/nfs/dbraw/zinc/84/66/69/424846669.db2.gz	WKTLXHVHSCPKPD-HXUWFJFHSA-N	-1	3	309.412	2.132	50	10		DECAHM
COC(=O)C1=C(C)NC(=O)N[C@@H]1c1c([O-])ccc2ccccc21	ZINC000000284075	401693577	/nfs/dbraw/zinc/69/35/77/401693577.db2.gz	QMEOVZJDOROKDD-HNNXBMFYSA-N	-1	3	312.325	2.346	50	10		DECAHM
O=C1NCCCC[C@@H]1NCc1cc(Cl)cc(Cl)c1[O-]	ZINC000036977299	401909628	/nfs/dbraw/zinc/90/96/28/401909628.db2.gz	QATZZPFQEUBNRL-NSHDSACASA-N	-1	3	303.189	2.457	50	10		DECAHM
Cc1ccc(C(=O)N2CCC(c3cnn(C)c3)CC2)c([O-])c1O	ZINC000097059348	402103844	/nfs/dbraw/zinc/10/38/44/402103844.db2.gz	JRBCVAFTAXCKGY-UHFFFAOYSA-N	-1	3	315.373	2.160	50	10		DECAHM
C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccccc3[O-])S2)C[C@H](C)O1	ZINC000013784896	401804695	/nfs/dbraw/zinc/80/46/95/401804695.db2.gz	WXAKZNMWICFPFG-FGLUKDLVSA-N	-1	3	318.398	2.472	50	10		DECAHM
C[C@@H]1CN(C2=NC(=O)/C(=C\c3ccc([O-])cc3)S2)C[C@H](C)O1	ZINC000004614709	296971555	/nfs/dbraw/zinc/97/15/55/296971555.db2.gz	VMDWJVZCKMYDND-WMNKIYBBSA-N	-1	3	318.398	2.472	50	10		DECAHM
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Cl)ccc1[O-]	ZINC000000191843	180720998	/nfs/dbraw/zinc/72/09/98/180720998.db2.gz	JOYOMAFSELZVOP-LBPRGKRZSA-N	-1	3	310.737	2.237	50	10		DECAHM
COc1cc(Br)cc(CN2CCC[C@H](O)C2)c1[O-]	ZINC000023281727	354058671	/nfs/dbraw/zinc/05/86/71/354058671.db2.gz	ZOVHCYNWJLRZTL-NSHDSACASA-N	-1	3	316.195	2.120	50	10		DECAHM
COC(=O)C1=C(C)NC(=O)N[C@H]1c1c([O-])ccc2ccccc21	ZINC000000284076	401693657	/nfs/dbraw/zinc/69/36/57/401693657.db2.gz	QMEOVZJDOROKDD-OAHLLOKOSA-N	-1	3	312.325	2.346	50	10		DECAHM
[O-]c1ccc(Cl)cc1CN1CCC[C@H](N2CCOCC2)C1	ZINC000022853450	182337319	/nfs/dbraw/zinc/33/73/19/182337319.db2.gz	LUNPGGYLJJSZJV-HNNXBMFYSA-N	-1	3	310.825	2.342	50	10		DECAHM
CN(C)c1ccc(/C=C/C(=O)NC(=O)c2ccccc2[O-])cc1	ZINC000000177332	401688885	/nfs/dbraw/zinc/68/88/85/401688885.db2.gz	OUOXWGOIQRXHGN-FMIVXFBMSA-N	-1	3	310.353	2.428	50	10	biogenic	DECAHM
CN1CCN(Cc2c([O-])ccc3c4ccccc4c(=O)oc32)CC1	ZINC000019789535	277108915	/nfs/dbraw/zinc/10/89/15/277108915.db2.gz	NWHFPTVSFCZSAL-UHFFFAOYSA-N	-1	3	324.380	2.399	50	10		DECAHM
Cc1noc(C)c1CCCNC(=O)c1ccc(C)c(O)c1[O-]	ZINC000097059723	402104109	/nfs/dbraw/zinc/10/41/09/402104109.db2.gz	BFNYYBBWHSMCAX-UHFFFAOYSA-N	-1	3	304.346	2.374	50	10		DECAHM
C[C@@H]1CN(C2=NC(=O)/C(=C\c3ccccc3[O-])S2)C[C@@H](C)O1	ZINC000005696379	181273721	/nfs/dbraw/zinc/27/37/21/181273721.db2.gz	WXAKZNMWICFPFG-PRRORJFTSA-N	-1	3	318.398	2.472	50	10		DECAHM
COCc1[n-][nH]c(=O)c1C=Nc1cc(Cl)cc(Cl)c1	ZINC000095921750	402034691	/nfs/dbraw/zinc/03/46/91/402034691.db2.gz	RXMMHDHTEPBBGK-BJMVGYQFSA-N	-1	3	300.145	2.421	50	10		DECAHM
COc1cc(Br)cc(CN2CCC[C@@H](O)C2)c1[O-]	ZINC000023281725	354058174	/nfs/dbraw/zinc/05/81/74/354058174.db2.gz	ZOVHCYNWJLRZTL-LLVKDONJSA-N	-1	3	316.195	2.120	50	10		DECAHM
CCOC(=O)[C@H]1CCCN(Cc2cc([N+](=O)[O-])ccc2[O-])C1	ZINC000004989022	181185842	/nfs/dbraw/zinc/18/58/42/181185842.db2.gz	AYGPNTYYTYMSKS-NSHDSACASA-N	-1	3	308.334	2.076	50	10		DECAHM
Cc1ccc(C(=O)[N-]N2C(=O)CSC2=S)c(Cl)c1	ZINC000005243629	181220451	/nfs/dbraw/zinc/22/04/51/181220451.db2.gz	DINQTNLAHBMFBF-UHFFFAOYSA-N	-1	3	300.792	2.154	50	10		DECAHM
CC1(C)C[C@@H]1C(=O)Nc1ccc([O-])c(CN2CCOCC2)c1	ZINC000151843022	402060565	/nfs/dbraw/zinc/06/05/65/402060565.db2.gz	LLEDAWLGNXVEKT-CQSZACIVSA-N	-1	3	304.390	2.209	50	10		DECAHM
Cn1c(-c2ccc(O)c(O)c2[O-])cs/c1=N\c1ccccn1	ZINC000101721003	402154571	/nfs/dbraw/zinc/15/45/71/402154571.db2.gz	WDEDZVNPMXYUBR-ICFOKQHNSA-N	-1	3	315.354	2.498	50	10		DECAHM
C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccccc3[O-])S2)C[C@@H](C)O1	ZINC000004549322	181123219	/nfs/dbraw/zinc/12/32/19/181123219.db2.gz	WXAKZNMWICFPFG-QOWMEECXSA-N	-1	3	318.398	2.472	50	10		DECAHM
O=C(Cc1ccc2c(c1)OCCO2)c1ccc([O-])c(O)c1O	ZINC000000138873	401688415	/nfs/dbraw/zinc/68/84/15/401688415.db2.gz	KPXGYSOEVDIKOH-UHFFFAOYSA-N	-1	3	302.282	2.000	50	10	biogenic	DECAHM
CC(=O)Nc1ccc(S(=O)(=O)[N-]c2ccc(O)cc2)cc1	ZINC000000406652	401696605	/nfs/dbraw/zinc/69/66/05/401696605.db2.gz	CNWGAZFNVSWBAI-UHFFFAOYSA-N	-1	3	306.343	2.151	50	10		DECAHM
CCCC12CN3CC(C)(CN(C1)C3c1ccccc1[O-])C2=O	ZINC000019322259	401822409	/nfs/dbraw/zinc/82/24/09/401822409.db2.gz	CLFWXCTZHKCXSI-UHFFFAOYSA-N	-1	3	300.402	2.398	50	10	biogenic	DECAHM
CCC12CN3CC(CC)(CN(C1)C3c1ccccc1[O-])C2=O	ZINC000019320130	401822394	/nfs/dbraw/zinc/82/23/94/401822394.db2.gz	DFYNGHVHFGIPBD-UHFFFAOYSA-N	-1	3	300.402	2.398	50	10	biogenic	DECAHM
NS(=O)(=O)c1ccc(NCc2cc(Cl)ccc2[O-])cc1	ZINC000020547388	331588112	/nfs/dbraw/zinc/58/81/12/331588112.db2.gz	VNQKYCSNBORKSG-UHFFFAOYSA-N	-1	3	312.778	2.305	50	10		DECAHM
Nc1ccc([N-]S(=O)(=O)c2ccc3c(c2)OCCCO3)cc1	ZINC000003394242	181014742	/nfs/dbraw/zinc/01/47/42/181014742.db2.gz	JAODYQUJLOXKCH-UHFFFAOYSA-N	-1	3	320.370	2.231	50	10		DECAHM
CCc1cc(=O)oc2c(C)c([O-])c(CN3CCN(C)CC3)cc12	ZINC000020649447	281375397	/nfs/dbraw/zinc/37/53/97/281375397.db2.gz	GCQQJTYIHUMFQK-UHFFFAOYSA-N	-1	3	316.401	2.117	50	10		DECAHM
C[C@H]1CN(C2=NC(=O)/C(=C/c3ccccc3[O-])S2)C[C@H](C)O1	ZINC000004549320	181123085	/nfs/dbraw/zinc/12/30/85/181123085.db2.gz	WXAKZNMWICFPFG-ZCJISOJFSA-N	-1	3	318.398	2.472	50	10		DECAHM
CCN1CCN(C2=NC(=O)/C(=C/c3ccc([O-])cc3)S2)CC1	ZINC000019842084	182155520	/nfs/dbraw/zinc/15/55/20/182155520.db2.gz	QWAPFOOAKZYIRB-KAMYIIQDSA-N	-1	3	317.414	2.000	50	10		DECAHM
CCOCc1cc(CN2CCOCC2)c([O-])c2ncccc12	ZINC000020439850	182217800	/nfs/dbraw/zinc/21/78/00/182217800.db2.gz	ZKVXQPRLXAKKMS-UHFFFAOYSA-N	-1	3	302.374	2.309	50	10		DECAHM
O=CN1N=C(c2ccccc2[O-])C[C@H]1c1ccc2c(c1)OCO2	ZINC000066091608	184388846	/nfs/dbraw/zinc/38/88/46/184388846.db2.gz	IZRQQFNTVFIKRQ-AWEZNQCLSA-N	-1	3	310.309	2.428	50	10		DECAHM
[O-]c1cc(C2=Nn3c(nnc3-c3ccco3)SC2)ccc1O	ZINC000013122547	401796673	/nfs/dbraw/zinc/79/66/73/401796673.db2.gz	DDUUUIHMOYDWLN-UHFFFAOYSA-N	-1	3	314.326	2.307	50	10		DECAHM
Cc1ccc(C(=O)N2CCC(n3cccn3)CC2)c([O-])c1O	ZINC000097059134	402103871	/nfs/dbraw/zinc/10/38/71/402103871.db2.gz	DICTUCDYUHNFNU-UHFFFAOYSA-N	-1	3	301.346	2.080	50	10		DECAHM
CCn1ncc(CNCc2cc(Br)ccc2[O-])n1	ZINC000585087117	540255882	/nfs/dbraw/zinc/25/58/82/540255882.db2.gz	GNZBMSVSLGLETM-UHFFFAOYSA-N	-1	3	311.183	2.056	50	10		DECAHM
N=C1Nc2nc3ccccc3n2[C@H](c2cc(Cl)ccc2[O-])N1	ZINC000007126821	295210699	/nfs/dbraw/zinc/21/06/99/295210699.db2.gz	ZHMWPCZTUSWCMW-CYBMUJFWSA-N	-1	3	313.748	2.492	50	10		DECAHM
O=C(NCc1ccccc1-n1cccn1)c1cccc(O)c1[O-]	ZINC000192991694	200974265	/nfs/dbraw/zinc/97/42/65/200974265.db2.gz	DKSMPXZYERKGSH-UHFFFAOYSA-N	-1	3	309.325	2.214	50	10		DECAHM
CCC12CN3CC(CC)(CN(C1)C3c1ccc(O)cc1[O-])C2=O	ZINC000019323127	401822151	/nfs/dbraw/zinc/82/21/51/401822151.db2.gz	RTMVIRVYQKFXPB-UHFFFAOYSA-N	-1	3	316.401	2.103	50	10	biogenic	DECAHM
O=S(=O)([N-]c1ccc(O)cc1)c1ccc(-n2cccn2)cc1	ZINC000036359886	401905008	/nfs/dbraw/zinc/90/50/08/401905008.db2.gz	TZTAMZHJUBNKOS-UHFFFAOYSA-N	-1	3	315.354	2.379	50	10		DECAHM
Cc1ccc2c(c1)[N-]C=C(C(=O)N1CCCCCC1)S2(=O)=O	ZINC000067340734	301891241	/nfs/dbraw/zinc/89/12/41/301891241.db2.gz	LQMQMYYWDMYBOX-UHFFFAOYSA-N	-1	3	320.414	2.438	50	10		DECAHM
CCN1CCN(C2=NC(=O)/C(=C/c3ccccc3[O-])S2)CC1	ZINC000019841929	182155688	/nfs/dbraw/zinc/15/56/88/182155688.db2.gz	MXVGPIGMEBUHIA-KAMYIIQDSA-N	-1	3	317.414	2.000	50	10		DECAHM
CS(=O)(=O)N1N=C(c2ccccc2[O-])C[C@@H]1c1ccco1	ZINC000019815972	182153624	/nfs/dbraw/zinc/15/36/24/182153624.db2.gz	JQZZGAJZFHFZMR-GFCCVEGCSA-N	-1	3	306.343	2.096	50	10		DECAHM
[O-]c1ccc(Br)cc1CN1CCC[C@@H](CO)C1	ZINC000023281197	182355727	/nfs/dbraw/zinc/35/57/27/182355727.db2.gz	KAEPIAULGMMCTL-SNVBAGLBSA-N	-1	3	300.196	2.359	50	10		DECAHM
CCOC(=O)[C@@H]1CCCN(Cc2cc([N+](=O)[O-])ccc2[O-])C1	ZINC000004989021	181186069	/nfs/dbraw/zinc/18/60/69/181186069.db2.gz	AYGPNTYYTYMSKS-LLVKDONJSA-N	-1	3	308.334	2.076	50	10		DECAHM
CCCc1cc(=O)oc2c1ccc([O-])c2CN1CCN(C)CC1	ZINC000019361344	182119299	/nfs/dbraw/zinc/11/92/99/182119299.db2.gz	NBARNRAPUINKJV-UHFFFAOYSA-N	-1	3	316.401	2.199	50	10		DECAHM
O=C(Cc1cnn(-c2ccccc2)c1)c1ccc([O-])c(O)c1O	ZINC000000314992	401694606	/nfs/dbraw/zinc/69/46/06/401694606.db2.gz	DUNQZZMQXKCENE-UHFFFAOYSA-N	-1	3	310.309	2.415	50	10		DECAHM
COCc1[n-][nH]c(=O)c1C=Nc1cc(Cl)cc(Cl)c1	ZINC000013394496	401799188	/nfs/dbraw/zinc/79/91/88/401799188.db2.gz	RXMMHDHTEPBBGK-YHYXMXQVSA-N	-1	3	300.145	2.421	50	10		DECAHM
CC(C)NC(=O)C1CCN(Cc2cc([N+](=O)[O-])ccc2[O-])CC1	ZINC000069586220	402233365	/nfs/dbraw/zinc/23/33/65/402233365.db2.gz	HXCJANWLMVWZQL-UHFFFAOYSA-N	-1	3	321.377	2.037	50	10		DECAHM
O=C(NCc1cccc(Cn2ccnc2)c1)c1cccc(O)c1[O-]	ZINC000192979762	424866333	/nfs/dbraw/zinc/86/63/33/424866333.db2.gz	WNQNVMJWKZWTNC-UHFFFAOYSA-N	-1	3	323.352	2.273	50	10		DECAHM
CS(=O)(=O)N1N=C(c2ccccc2[O-])C[C@H]1c1ccco1	ZINC000019815974	182153456	/nfs/dbraw/zinc/15/34/56/182153456.db2.gz	JQZZGAJZFHFZMR-LBPRGKRZSA-N	-1	3	306.343	2.096	50	10		DECAHM
[O-]c1ccc(Br)cc1CN1CCC[C@H](CO)C1	ZINC000023281199	182355433	/nfs/dbraw/zinc/35/54/33/182355433.db2.gz	KAEPIAULGMMCTL-JTQLQIEISA-N	-1	3	300.196	2.359	50	10		DECAHM
O=C1NCCCC[C@H]1NCc1cc(Cl)cc(Cl)c1[O-]	ZINC000036977297	401909471	/nfs/dbraw/zinc/90/94/71/401909471.db2.gz	QATZZPFQEUBNRL-LLVKDONJSA-N	-1	3	303.189	2.457	50	10		DECAHM
COc1ccc2ccc([O-])c(CN3CCN(C(C)=O)CC3)c2c1	ZINC000016077752	182032073	/nfs/dbraw/zinc/03/20/73/182032073.db2.gz	YBKHAOQBKOHRLQ-UHFFFAOYSA-N	-1	3	314.385	2.218	50	10		DECAHM
CCOC(=O)C1CCN(Cc2cc([N+](=O)[O-])ccc2[O-])CC1	ZINC000004988307	181185832	/nfs/dbraw/zinc/18/58/32/181185832.db2.gz	FREWUSAIGFEDGG-UHFFFAOYSA-N	-1	3	308.334	2.076	50	10		DECAHM
C[C@@H]1CN(C2=NC(=O)/C(=C\c3ccccc3[O-])S2)C[C@H](C)O1	ZINC000005696360	181273618	/nfs/dbraw/zinc/27/36/18/181273618.db2.gz	WXAKZNMWICFPFG-WMNKIYBBSA-N	-1	3	318.398	2.472	50	10		DECAHM
C[NH+](C)Cc1c([O-])ccc(C(=O)COc2ccccc2)c1[O-]	ZINC000019912008	182163729	/nfs/dbraw/zinc/16/37/29/182163729.db2.gz	YVWPPPWERBFVRN-UHFFFAOYSA-N	-1	3	301.342	2.421	50	10		DECAHM
CCOC(=O)N1CCN(Cc2c([O-])ccc3ccncc32)CC1	ZINC000014250354	401810672	/nfs/dbraw/zinc/81/06/72/401810672.db2.gz	KYWQVOZVDODJPD-UHFFFAOYSA-N	-1	3	315.373	2.215	50	10		DECAHM
COC(=O)c1ccc(N=Cc2c(=O)[nH][n-]c2-c2ccccc2)cc1	ZINC000100281608	402140921	/nfs/dbraw/zinc/14/09/21/402140921.db2.gz	RVMAVZRHQGFWRN-RVDMUPIBSA-N	-1	3	321.336	2.303	50	10		DECAHM
O=C(NCC[S@@](=O)Cc1ccccc1)c1cc([O-])cs1	ZINC000101167251	424846682	/nfs/dbraw/zinc/84/66/82/424846682.db2.gz	WKTLXHVHSCPKPD-FQEVSTJZSA-N	-1	3	309.412	2.132	50	10		DECAHM
CC(=O)[N-]C1=NC(=O)/C(=C\c2ccc(Br)o2)S1	ZINC000005668707	181269261	/nfs/dbraw/zinc/26/92/61/181269261.db2.gz	TVASYCQXZBXBQQ-QPJJXVBHSA-N	-1	3	315.148	2.149	50	10		DECAHM
CC(C)C12CN3CC(C)(CN(C1)C3c1ccccc1[O-])C2=O	ZINC000032123817	401876638	/nfs/dbraw/zinc/87/66/38/401876638.db2.gz	YBKPGSQISZHPRL-UHFFFAOYSA-N	-1	3	300.402	2.253	50	10	biogenic	DECAHM
Cn1ccnc1-c1cccc(CNC(=O)c2cccc(O)c2[O-])c1	ZINC000365757940	404715926	/nfs/dbraw/zinc/71/59/26/404715926.db2.gz	LENWJBGMKGCEJC-UHFFFAOYSA-N	-1	3	323.352	2.428	50	10		DECAHM
O=C1NC[C@]2(CCCN(Cc3cc(Cl)c(F)cc3[O-])C2)O1	ZINC000952874672	792790136	/nfs/dbraw/zinc/79/01/36/792790136.db2.gz	LKEWTSNLRKGMOQ-AWEZNQCLSA-N	-1	3	314.744	2.259	50	10		DECAHM
COc1ccc(N=Cc2c(N)[n-]n(-c3ccccc3)c2=O)cc1	ZINC000005175306	181213374	/nfs/dbraw/zinc/21/33/74/181213374.db2.gz	GVRLBGUIJVWUIG-PTNGSMBKSA-N	-1	3	308.341	2.310	50	10		DECAHM
CCc1ccc(N2[N-]C(=O)/C(=C/c3ccc(O)cc3)C2=O)cc1	ZINC000032099536	182635043	/nfs/dbraw/zinc/63/50/43/182635043.db2.gz	JHODQYPEIJUZJH-WJDWOHSUSA-N	-1	3	308.337	2.416	50	10		DECAHM
CCOC(C)=c1c(=O)n(-c2ccccc2)[n-]c1=CC(=O)OC	ZINC000012412124	401785313	/nfs/dbraw/zinc/78/53/13/401785313.db2.gz	BCGPKKJTYSIUHL-PTNGSMBKSA-N	-1	3	302.330	2.263	50	10		DECAHM
COc1ccc(C(=O)C(=O)c2ccc(OC)c(O)c2)cc1[O-]	ZINC000095115802	402025770	/nfs/dbraw/zinc/02/57/70/402025770.db2.gz	YDXGJZKMUKDLDH-UHFFFAOYSA-N	-1	3	302.282	2.181	50	10		DECAHM
O=C1[N-]C(c2cccs2)=C2C(=O)NC(c3cccs3)=C12	ZINC000100025124	402139360	/nfs/dbraw/zinc/13/93/60/402139360.db2.gz	YIUHGBNJJRTMIE-UHFFFAOYSA-N	-1	3	300.364	2.192	50	10		DECAHM
O=C(COC(=O)c1cc([O-])cs1)NCCc1ccc(F)cc1	ZINC000069594180	402233272	/nfs/dbraw/zinc/23/32/72/402233272.db2.gz	KCIQFQQOSJVVLH-UHFFFAOYSA-N	-1	3	323.345	2.109	50	10		DECAHM
Cc1ccc(S(=O)(=O)[N-]c2ccc(N)cc2)cc1[N+](=O)[O-]	ZINC000003885614	181052445	/nfs/dbraw/zinc/05/24/45/181052445.db2.gz	FFXVSOSQRKGZPH-UHFFFAOYSA-N	-1	3	307.331	2.286	50	10		DECAHM
COC(=O)c1cc([N-]S(=O)(=O)c2ccccc2C)ccc1O	ZINC000000365550	401695499	/nfs/dbraw/zinc/69/54/99/401695499.db2.gz	VZUAQFHKGFGVDF-UHFFFAOYSA-N	-1	3	321.354	2.288	50	10		DECAHM
COc1ccccc1[C@@H](Nn1cnnc1)c1cccc(F)c1[O-]	ZINC000022018996	354051994	/nfs/dbraw/zinc/05/19/94/354051994.db2.gz	SPXZWCAJRKSTBG-OAHLLOKOSA-N	-1	3	314.320	2.465	50	10		DECAHM
O=C(Nc1ccn(CC(F)(F)F)n1)c1cccc(O)c1[O-]	ZINC000193143289	201000160	/nfs/dbraw/zinc/00/01/60/201000160.db2.gz	MDVHGERRYORYPC-UHFFFAOYSA-N	-1	3	301.224	2.109	50	10		DECAHM
C[C@@H]1CN(C2=NC(=O)/C(=C/c3ccc([O-])cc3)S2)C[C@@H](C)O1	ZINC000000355296	401694947	/nfs/dbraw/zinc/69/49/47/401694947.db2.gz	VMDWJVZCKMYDND-QOWMEECXSA-N	-1	3	318.398	2.472	50	10		DECAHM
COc1cc(C=C2C(=O)OC(C)(C)OC2=O)cc(Cl)c1[O-]	ZINC000002941268	286216488	/nfs/dbraw/zinc/21/64/88/286216488.db2.gz	UEEBGIAKZDIXFW-UHFFFAOYSA-N	-1	3	312.705	2.274	50	10		DECAHM
COC(=O)c1ccc(N=Cc2c(=O)[nH][n-]c2-c2ccccc2)cc1	ZINC000100281611	402141004	/nfs/dbraw/zinc/14/10/04/402141004.db2.gz	RVMAVZRHQGFWRN-PTNGSMBKSA-N	-1	3	321.336	2.303	50	10		DECAHM
[O-]c1ccc(Cl)cc1CN1CCC[C@@H](N2CCOCC2)C1	ZINC000022853446	182337849	/nfs/dbraw/zinc/33/78/49/182337849.db2.gz	LUNPGGYLJJSZJV-OAHLLOKOSA-N	-1	3	310.825	2.342	50	10		DECAHM
COC(=O)c1cc2ccccc2c(CN2CCOCC2)c1[O-]	ZINC000023701614	182367081	/nfs/dbraw/zinc/36/70/81/182367081.db2.gz	VSGQCVFXLBSYHD-UHFFFAOYSA-N	-1	3	301.342	2.164	50	10		DECAHM
CCOC(C)=c1c(=O)n(-c2ccccc2)[n-]c1=CC(=O)OC	ZINC000001433026	401707861	/nfs/dbraw/zinc/70/78/61/401707861.db2.gz	BCGPKKJTYSIUHL-RVDMUPIBSA-N	-1	3	302.330	2.263	50	10		DECAHM
CN(C)c1ccc(/C=C\C(=O)NC(=O)c2ccccc2[O-])cc1	ZINC000005931581	181297189	/nfs/dbraw/zinc/29/71/89/181297189.db2.gz	OUOXWGOIQRXHGN-XFXZXTDPSA-N	-1	3	310.353	2.428	50	10		DECAHM
CC1=NN(c2ccccc2)C(=O)C1=CNN=c1nc(C)cc(C)[n-]1	ZINC000334160281	257262552	/nfs/dbraw/zinc/26/25/52/257262552.db2.gz	AAXZOGFEXYWGHK-GDNBJRDFSA-N	-1	3	322.372	2.317	50	10		DECAHM
Cc1cc(N(C)C)ccc1CNC(=O)c1cc([O-])cc(O)c1	ZINC000134137877	196364118	/nfs/dbraw/zinc/36/41/18/196364118.db2.gz	NXJQZAMZGZRNAC-UHFFFAOYSA-N	-1	3	300.358	2.402	50	10		DECAHM
COc1ccc([C@@]23NCCCN2C(=O)c2ccccc23)c([O-])c1	ZINC000071782947	295233075	/nfs/dbraw/zinc/23/30/75/295233075.db2.gz	YPBOBFSCDHHQFC-SFHVURJKSA-N	-1	3	310.353	2.051	50	10		DECAHM
CN(C)c1cccc(CN(C)C(=O)c2cccc(O)c2[O-])c1	ZINC000193140485	356223059	/nfs/dbraw/zinc/22/30/59/356223059.db2.gz	QHAGJIJRCZGZSZ-UHFFFAOYSA-N	-1	3	300.358	2.436	50	10		DECAHM
CCC12CN3CC(CC)(CN(C1)C3c1ccccc1[O-])C2O	ZINC000019320209	182115018	/nfs/dbraw/zinc/11/50/18/182115018.db2.gz	KVUSYDDIDNYQLV-UHFFFAOYSA-N	-1	3	302.418	2.189	50	10	biogenic	DECAHM
O=CN1N=C(c2ccccc2[O-])C[C@@H]1c1ccc2c(c1)OCO2	ZINC000066091609	184388817	/nfs/dbraw/zinc/38/88/17/184388817.db2.gz	IZRQQFNTVFIKRQ-CQSZACIVSA-N	-1	3	310.309	2.428	50	10		DECAHM