smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(F)cc1	ZINC000001351229	570296863	/nfs/dbraw/zinc/29/68/63/570296863.db2.gz	RVFASPDTYORNEO-RZSFDFLPSA-N	0	0	397.406	-0.028	40	30		GBEBRN
CCOC(=O)C(COS(C)(=O)=O)(COS(C)(=O)=O)C(=O)OCC	ZINC000001632235	212111431	/nfs/dbraw/zinc/11/14/31/212111431.db2.gz	IPNRYBPVZHCTJL-UHFFFAOYSA-N	0	0	376.405	-0.949	40	30		GBEBRN
C=CCNC(=O)N[C@H]1CCN(C(=O)CSC)[C@@H]1C(=O)N1CCC[C@@H]1C(N)=O	ZINC000003839095	560190070	/nfs/dbraw/zinc/19/00/70/560190070.db2.gz	HAUKEAXGIYQLIA-SCRDCRAPSA-N	0	0	397.501	-0.720	40	30	biogenic,in-vitro	GBEBRN
C=CCNC(=O)N[C@H]1CCN(C(=O)CC(C)(C)C)[C@@H]1C(=O)N(C)CC(N)=O	ZINC000003839116	220666840	/nfs/dbraw/zinc/66/68/40/220666840.db2.gz	TTWMBHFDTFHFAF-WFASDCNBSA-N	0	0	381.477	-0.179	40	30	biogenic,in-vitro	GBEBRN
C#CCO[C@@H]1CCN(S(=O)(=O)c2cccs2)[C@H](C(=O)N[C@H](C)C(N)=O)C1	ZINC000003839734	211527367	/nfs/dbraw/zinc/52/73/67/211527367.db2.gz	HHBZSQLZWDOYCR-UPJWGTAASA-N	0	0	399.494	-0.090	40	30	biogenic,in-vitro	GBEBRN
O=C[C@@H](O)[C@@H](O)[C@H](O)COc1cc(CO)cc2c1C(=O)c1ccccc1C2=O	ZINC000004404443	527142871	/nfs/dbraw/zinc/14/28/71/527142871.db2.gz	UYKVHRDZCLQKBM-STXHMFSFSA-N	0	0	386.356	-0.385	40	30		GBEBRN
O=C[C@@H](O)[C@H](O)[C@H](O)COc1cc(CO)cc2c1C(=O)c1ccccc1C2=O	ZINC000004404445	527142998	/nfs/dbraw/zinc/14/29/98/527142998.db2.gz	UYKVHRDZCLQKBM-SXGZJXTBSA-N	0	0	386.356	-0.385	40	30		GBEBRN
CC(=O)N[C@@H]1[C@H](O)[C@H](OS(C)(=O)=O)[C@H](CO)O[C@@H]1OCc1ccccc1	ZINC000004530797	570728267	/nfs/dbraw/zinc/72/82/67/570728267.db2.gz	YFFGUILUCDKECD-NPJQDHAYSA-N	0	0	389.426	-0.869	40	30		GBEBRN
CC(=O)N[C@H]1[C@H](O)[C@H](OS(C)(=O)=O)[C@H](CO)O[C@@H]1OCc1ccccc1	ZINC000004530798	570728380	/nfs/dbraw/zinc/72/83/80/570728380.db2.gz	YFFGUILUCDKECD-GVRJEKJASA-N	0	0	389.426	-0.869	40	30		GBEBRN
CC(=O)N[C@@H]1[C@@H](O)[C@H](OS(C)(=O)=O)[C@H](CO)O[C@@H]1OCc1ccccc1	ZINC000004530799	570728193	/nfs/dbraw/zinc/72/81/93/570728193.db2.gz	YFFGUILUCDKECD-GCSSGZNBSA-N	0	0	389.426	-0.869	40	30		GBEBRN
CC(=O)N[C@H]1[C@@H](O)[C@H](OS(C)(=O)=O)[C@H](CO)O[C@@H]1OCc1ccccc1	ZINC000004530800	570728249	/nfs/dbraw/zinc/72/82/49/570728249.db2.gz	YFFGUILUCDKECD-RBZJEDDUSA-N	0	0	389.426	-0.869	40	30		GBEBRN
CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	ZINC000004531009	570728305	/nfs/dbraw/zinc/72/83/05/570728305.db2.gz	DOONFIJMDQKEEF-ADVQIIOHSA-N	0	0	389.426	-0.756	40	30		GBEBRN
CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	ZINC000004531010	570728309	/nfs/dbraw/zinc/72/83/09/570728309.db2.gz	DOONFIJMDQKEEF-SQCNAZHOSA-N	0	0	389.426	-0.756	40	30		GBEBRN
CCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	ZINC000004531011	570728135	/nfs/dbraw/zinc/72/81/35/570728135.db2.gz	DOONFIJMDQKEEF-HAFSJTIUSA-N	0	0	389.426	-0.756	40	30		GBEBRN
CCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	ZINC000004531012	570728243	/nfs/dbraw/zinc/72/82/43/570728243.db2.gz	DOONFIJMDQKEEF-JHZZJYKESA-N	0	0	389.426	-0.756	40	30		GBEBRN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O	ZINC000004683466	570829626	/nfs/dbraw/zinc/82/96/26/570829626.db2.gz	INCBLRCTSZYSJE-QXSJWSMHSA-N	0	0	387.341	-0.200	40	30		GBEBRN
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O	ZINC000004683468	570392857	/nfs/dbraw/zinc/39/28/57/570392857.db2.gz	INCBLRCTSZYSJE-FPCVCCKLSA-N	0	0	387.341	-0.200	40	30		GBEBRN
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O	ZINC000004683469	206541797	/nfs/dbraw/zinc/54/17/97/206541797.db2.gz	INCBLRCTSZYSJE-QKPAOTATSA-N	0	0	387.341	-0.200	40	30		GBEBRN
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O	ZINC000004683473	570392909	/nfs/dbraw/zinc/39/29/09/570392909.db2.gz	INCBLRCTSZYSJE-KLHDSHLOSA-N	0	0	387.341	-0.200	40	30		GBEBRN
COC(=O)[C@H](NC(=O)C(=O)N[C@@H](C(=O)OC)C(C)(C)S)C(C)(C)S	ZINC000004809372	204077022	/nfs/dbraw/zinc/07/70/22/204077022.db2.gz	PBLWTICLRGLFBS-YUMQZZPRSA-N	0	0	380.488	-0.281	40	30		GBEBRN
COC(=O)[C@@H](NC(=O)C(=O)N[C@H](C(=O)OC)C(C)(C)S)C(C)(C)S	ZINC000004809377	530073112	/nfs/dbraw/zinc/07/31/12/530073112.db2.gz	PBLWTICLRGLFBS-HTQZYQBOSA-N	0	0	380.488	-0.281	40	30		GBEBRN
CC(=O)OC[C@H]1O[C@@H](n2cnc([N+](=O)[O-])c2C#N)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004877272	570352028	/nfs/dbraw/zinc/35/20/28/570352028.db2.gz	KBNKULLQJGILOP-UKTARXLSSA-N	0	0	396.312	-0.013	40	30		GBEBRN
CC(=O)OC[C@@H]1O[C@@H](n2cnc([N+](=O)[O-])c2C#N)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004877275	204086186	/nfs/dbraw/zinc/08/61/86/204086186.db2.gz	KBNKULLQJGILOP-PWNZVWSESA-N	0	0	396.312	-0.013	40	30		GBEBRN
CC(=O)OC[C@@H]1O[C@@H](n2cnc([N+](=O)[O-])c2C#N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004877280	204085785	/nfs/dbraw/zinc/08/57/85/204085785.db2.gz	KBNKULLQJGILOP-SFDCQRBFSA-N	0	0	396.312	-0.013	40	30		GBEBRN
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(F)cc1	ZINC000005000468	570651272	/nfs/dbraw/zinc/65/12/72/570651272.db2.gz	RVFASPDTYORNEO-IALVOCICSA-N	0	0	397.406	-0.028	40	30		GBEBRN
C#CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NCc1ccc(F)cc1	ZINC000005000469	570651328	/nfs/dbraw/zinc/65/13/28/570651328.db2.gz	RVFASPDTYORNEO-FMWYQGOYSA-N	0	0	397.406	-0.028	40	30		GBEBRN
CC(=O)N[C@@H](C=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	ZINC000005063574	570427533	/nfs/dbraw/zinc/42/75/33/570427533.db2.gz	IQZPSLFUPRAAFH-XUWVNRHRSA-N	0	0	389.357	-0.952	40	30		GBEBRN
CC(=O)N[C@H](C=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	ZINC000005063576	570427541	/nfs/dbraw/zinc/42/75/41/570427541.db2.gz	IQZPSLFUPRAAFH-LVQVYYBASA-N	0	0	389.357	-0.952	40	30		GBEBRN
CC(=O)N[C@@H](C=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	ZINC000005063579	570427603	/nfs/dbraw/zinc/42/76/03/570427603.db2.gz	IQZPSLFUPRAAFH-ZJIFWQFVSA-N	0	0	389.357	-0.952	40	30		GBEBRN
CC(=O)N[C@H](C=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O	ZINC000005063582	570427592	/nfs/dbraw/zinc/42/75/92/570427592.db2.gz	IQZPSLFUPRAAFH-KLHDSHLOSA-N	0	0	389.357	-0.952	40	30		GBEBRN
CC(=O)O[C@@H]1CO[C@H](n2cnc(C#N)c2C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005386021	204129735	/nfs/dbraw/zinc/12/97/35/204129735.db2.gz	KPIOTNXTNODTPK-FPCVCCKLSA-N	0	0	376.325	-0.050	40	30		GBEBRN
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](n2cnc(C#N)c2C#N)OC[C@@H]1OC(C)=O	ZINC000005386022	570574173	/nfs/dbraw/zinc/57/41/73/570574173.db2.gz	KPIOTNXTNODTPK-JJXSEGSLSA-N	0	0	376.325	-0.050	40	30		GBEBRN
CC(=O)O[C@@H]1CO[C@@H](n2cnc(C#N)c2C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005386023	570574039	/nfs/dbraw/zinc/57/40/39/570574039.db2.gz	KPIOTNXTNODTPK-KLHDSHLOSA-N	0	0	376.325	-0.050	40	30		GBEBRN
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@H]1n1cnc(C#N)c1C#N	ZINC000005386024	570574254	/nfs/dbraw/zinc/57/42/54/570574254.db2.gz	KPIOTNXTNODTPK-ZJIFWQFVSA-N	0	0	376.325	-0.050	40	30		GBEBRN
Cn1c(/C=N\N2CCN(/N=C\c3ncc([N+](=O)[O-])n3C)CC2)ncc1[N+](=O)[O-]	ZINC000005386189	570436871	/nfs/dbraw/zinc/43/68/71/570436871.db2.gz	VAQAPFZZUCFMRC-MZAUSLISSA-N	0	0	390.364	-0.044	40	30		GBEBRN
CC(=O)OC[C@H]1O[C@@H](n2nc(C#N)c(C#N)n2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005572969	570656298	/nfs/dbraw/zinc/65/62/98/570656298.db2.gz	MNEUJADKDRGRJW-CBBWQLFWSA-N	0	0	377.313	-0.655	40	30		GBEBRN
CC(=O)OC[C@@H]1O[C@@H](n2nc(C#N)c(C#N)n2)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000005572970	204140578	/nfs/dbraw/zinc/14/05/78/204140578.db2.gz	MNEUJADKDRGRJW-ZQDZILKHSA-N	0	0	377.313	-0.655	40	30		GBEBRN
CC(=O)OC[C@H]1O[C@@H](n2nc(C#N)c(C#N)n2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005572972	209603527	/nfs/dbraw/zinc/60/35/27/209603527.db2.gz	MNEUJADKDRGRJW-APIJFGDWSA-N	0	0	377.313	-0.655	40	30		GBEBRN
CC(=O)OC[C@@H]1O[C@@H](n2nc(C#N)c(C#N)n2)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005572973	570650570	/nfs/dbraw/zinc/65/05/70/570650570.db2.gz	MNEUJADKDRGRJW-LJISPDSOSA-N	0	0	377.313	-0.655	40	30		GBEBRN
CC(=O)O[C@@H]1CO[C@H](n2nnc(C#N)c2C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005572983	220883229	/nfs/dbraw/zinc/88/32/29/220883229.db2.gz	YKOUFBSDCJNMPB-TUVASFSCSA-N	0	0	377.313	-0.655	40	30		GBEBRN
CC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@H](n2nnc(C#N)c2C#N)OC[C@@H]1OC(C)=O	ZINC000005572985	209604012	/nfs/dbraw/zinc/60/40/12/209604012.db2.gz	YKOUFBSDCJNMPB-YJNKXOJESA-N	0	0	377.313	-0.655	40	30		GBEBRN
CC(=O)O[C@@H]1CO[C@@H](n2nnc(C#N)c2C#N)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000005572986	570650574	/nfs/dbraw/zinc/65/05/74/570650574.db2.gz	YKOUFBSDCJNMPB-KBUPBQIOSA-N	0	0	377.313	-0.655	40	30		GBEBRN
CC(=O)O[C@@H]1[C@H](OC(C)=O)[C@@H](OC(C)=O)CO[C@H]1n1nnc(C#N)c1C#N	ZINC000005572989	209603065	/nfs/dbraw/zinc/60/30/65/209603065.db2.gz	YKOUFBSDCJNMPB-GBJTYRQASA-N	0	0	377.313	-0.655	40	30		GBEBRN
CCCNC(=O)[C@@H]1O[C@@H]1C(=O)N[C@H](C(=O)N1CCC[C@@H]1C(=O)OC)[C@@H](C)CC	ZINC000005647808	570898390	/nfs/dbraw/zinc/89/83/90/570898390.db2.gz	XGWSRLSPWIEMLQ-ZQNQSHIBSA-N	0	0	397.472	-0.025	40	30		GBEBRN
CC(=O)OC[C@H](OC(C)=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O	ZINC000005664931	206624423	/nfs/dbraw/zinc/62/44/23/206624423.db2.gz	AIZPOKLQRFRYRE-OFTGVCEQSA-N	0	0	382.387	-0.298	40	30		GBEBRN
CC(=O)OC[C@@H](OC(C)=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O	ZINC000005664934	530073098	/nfs/dbraw/zinc/07/30/98/530073098.db2.gz	AIZPOKLQRFRYRE-LBELIVKGSA-N	0	0	382.387	-0.298	40	30		GBEBRN
CC(=O)OC[C@H](OC(C)=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O	ZINC000005664936	530073142	/nfs/dbraw/zinc/07/31/42/530073142.db2.gz	AIZPOKLQRFRYRE-NWBUJAPZSA-N	0	0	382.387	-0.298	40	30		GBEBRN
CC(=O)OC[C@@H](OC(C)=O)[C@@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1OS(C)(=O)=O	ZINC000005664938	204146008	/nfs/dbraw/zinc/14/60/08/204146008.db2.gz	AIZPOKLQRFRYRE-SJHCENCUSA-N	0	0	382.387	-0.298	40	30		GBEBRN
COC(=O)C(NNC(N)=S)=C(C(=O)OC)C(=O)C(=O)Nc1ccc(C)cc1	ZINC000005810095	204153374	/nfs/dbraw/zinc/15/33/74/204153374.db2.gz	PPTHZKAVQOQLDA-CPWHCIOUSA-N	0	0	394.409	-0.346	40	30		GBEBRN
COC(=O)C(NNC(N)=S)=C(C(=O)OC)C(=O)C(=O)Nc1ccc(C)cc1	ZINC000005810096	570457837	/nfs/dbraw/zinc/45/78/37/570457837.db2.gz	PPTHZKAVQOQLDA-KNFNVKMYSA-N	0	0	394.409	-0.346	40	30		GBEBRN
Cn1c(/C=N/N2CCN(/N=C/c3ncc([N+](=O)[O-])n3C)CC2)ncc1[N+](=O)[O-]	ZINC000008648921	570536488	/nfs/dbraw/zinc/53/64/88/570536488.db2.gz	VAQAPFZZUCFMRC-ZEELXFFVSA-N	0	0	390.364	-0.044	40	30		GBEBRN
Nc1ncnc2c1nc(NN=Cc1cccs1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008740472	570455897	/nfs/dbraw/zinc/45/58/97/570455897.db2.gz	YUVTUYJOQQZKEH-WVZJXGDCSA-N	0	0	391.413	-0.473	40	30		GBEBRN
Nc1ncnc2c1nc(NN=Cc1cccs1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008740473	570456094	/nfs/dbraw/zinc/45/60/94/570456094.db2.gz	YUVTUYJOQQZKEH-SMAZOPGASA-N	0	0	391.413	-0.473	40	30		GBEBRN
Nc1ncnc2c1nc(NN=Cc1cccs1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008740475	570456027	/nfs/dbraw/zinc/45/60/27/570456027.db2.gz	YUVTUYJOQQZKEH-ZXZXLEMUSA-N	0	0	391.413	-0.473	40	30		GBEBRN
Nc1ncnc2c1nc(NN=Cc1cccs1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008740476	570455911	/nfs/dbraw/zinc/45/59/11/570455911.db2.gz	YUVTUYJOQQZKEH-ZCKNQMPVSA-N	0	0	391.413	-0.473	40	30		GBEBRN
Nc1ncnc2c1nc(NN=Cc1ccco1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008740521	570456243	/nfs/dbraw/zinc/45/62/43/570456243.db2.gz	ZXYMWJFGLVDXDC-WVZJXGDCSA-N	0	0	375.345	-0.941	40	30		GBEBRN
Nc1ncnc2c1nc(NN=Cc1ccco1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008740523	570456036	/nfs/dbraw/zinc/45/60/36/570456036.db2.gz	ZXYMWJFGLVDXDC-SMAZOPGASA-N	0	0	375.345	-0.941	40	30		GBEBRN
Nc1ncnc2c1nc(N=NCc1ccccc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008740540	570456066	/nfs/dbraw/zinc/45/60/66/570456066.db2.gz	BYHXYKVPYGWHQF-XZHTVREFSA-N	0	0	385.384	-0.534	40	30		GBEBRN
Nc1ncnc2c1nc(N=NCc1ccccc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000008740541	570456257	/nfs/dbraw/zinc/45/62/57/570456257.db2.gz	BYHXYKVPYGWHQF-OZPAFQDWSA-N	0	0	385.384	-0.534	40	30		GBEBRN
Nc1ncnc2c1nc(N=NCc1ccccc1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008740542	570456234	/nfs/dbraw/zinc/45/62/34/570456234.db2.gz	BYHXYKVPYGWHQF-ZETBQUEVSA-N	0	0	385.384	-0.534	40	30		GBEBRN
Nc1ncnc2c1nc(N=NCc1ccccc1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000008740543	570456783	/nfs/dbraw/zinc/45/67/83/570456783.db2.gz	BYHXYKVPYGWHQF-LQQIDHQLSA-N	0	0	385.384	-0.534	40	30		GBEBRN
CC(=O)O[C@H](COS(C)(=O)=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@H]1OC(C)=O	ZINC000009637027	530124001	/nfs/dbraw/zinc/12/40/01/530124001.db2.gz	GACYQHCHYHMTIS-LBELIVKGSA-N	0	0	382.387	-0.298	40	30		GBEBRN
CC(=O)O[C@H](COS(C)(=O)=O)[C@H]1O[C@H]2OC(C)(C)O[C@@H]2[C@@H]1OC(C)=O	ZINC000009637030	530123809	/nfs/dbraw/zinc/12/38/09/530123809.db2.gz	GACYQHCHYHMTIS-VEGXAWMVSA-N	0	0	382.387	-0.298	40	30		GBEBRN
CC(=O)O[C@H](COS(C)(=O)=O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@H]1OC(C)=O	ZINC000009637033	530123843	/nfs/dbraw/zinc/12/38/43/530123843.db2.gz	GACYQHCHYHMTIS-BNDIWNMDSA-N	0	0	382.387	-0.298	40	30		GBEBRN
CC(=O)O[C@H](COS(C)(=O)=O)[C@H]1O[C@H]2OC(C)(C)O[C@H]2[C@@H]1OC(C)=O	ZINC000009637036	530123966	/nfs/dbraw/zinc/12/39/66/530123966.db2.gz	GACYQHCHYHMTIS-KVSVUVNWSA-N	0	0	382.387	-0.298	40	30		GBEBRN
CC(=O)OC[C@H]1O[C@@H](n2cnc([N+](=O)[O-])c2C#N)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000013284777	210056590	/nfs/dbraw/zinc/05/65/90/210056590.db2.gz	KBNKULLQJGILOP-GUIRCDHDSA-N	0	0	396.312	-0.013	40	30		GBEBRN
Cn1ccc(C(=O)NC(=S)Nc2ccc(S(=O)(=O)N=C(N)N)cc2)n1	ZINC000013602960	527341110	/nfs/dbraw/zinc/34/11/10/527341110.db2.gz	UYFMMXQUITUMFT-UHFFFAOYSA-N	0	0	381.443	-0.491	40	30		GBEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)C[C@@H]2O)cc1	ZINC000013673329	570771402	/nfs/dbraw/zinc/77/14/02/570771402.db2.gz	CNGFNNCQXVJZDZ-GZBFAFLISA-N	0	0	382.394	-0.101	40	30		GBEBRN
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](C(=O)NCC)[C@@H](O)[C@@H]2O)c(N)n1	ZINC000014952718	519903932	/nfs/dbraw/zinc/90/39/32/519903932.db2.gz	FDEACFAXFCKCHZ-WZTLGTBRSA-N	0	0	388.428	-0.295	40	30	in-vitro	GBEBRN
O=C(C(=O)[C@@H](O)C(CNNc1ccccc1)NNc1ccccc1)[C@H](O)CO	ZINC000016891685	570934304	/nfs/dbraw/zinc/93/43/04/570934304.db2.gz	DYJQLKKHVVZAOP-AJNAJCGCSA-N	0	0	388.424	-0.012	40	30		GBEBRN
O=C[C@@H](O)[C@@H](O)[C@@H](O)COc1cc(CO)cc2c1C(=O)c1ccccc1C2=O	ZINC000016892229	570934475	/nfs/dbraw/zinc/93/44/75/570934475.db2.gz	UYKVHRDZCLQKBM-QEEYODRMSA-N	0	0	386.356	-0.385	40	30		GBEBRN
COC(=O)C(NNC(N)=S)=C(C(=O)OC)C(=O)C(=O)Nc1ccc(C)cc1	ZINC000016957764	570935700	/nfs/dbraw/zinc/93/57/00/570935700.db2.gz	PPTHZKAVQOQLDA-NNRPXQMMSA-N	0	0	394.409	-0.346	40	30		GBEBRN
COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1=O	ZINC000017079232	570918134	/nfs/dbraw/zinc/91/81/34/570918134.db2.gz	KOOUEJBVXRRBLX-LLVKDONJSA-N	0	0	388.336	-0.266	40	30		GBEBRN
COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2ccc([N+](=O)[O-])cc2)CC1=O	ZINC000017079233	570918043	/nfs/dbraw/zinc/91/80/43/570918043.db2.gz	KOOUEJBVXRRBLX-NSHDSACASA-N	0	0	388.336	-0.266	40	30		GBEBRN
Cn1c(/C=N/N2CCN(/N=C\c3ncc([N+](=O)[O-])n3C)CC2)ncc1[N+](=O)[O-]	ZINC000017109267	527019446	/nfs/dbraw/zinc/01/94/46/527019446.db2.gz	VAQAPFZZUCFMRC-ZZDPWUPLSA-N	0	0	390.364	-0.044	40	30		GBEBRN
COC(=O)C(NNC(N)=S)=C(C(=O)OC)C(=O)C(=O)Nc1ccc(C)cc1	ZINC000017211613	570943708	/nfs/dbraw/zinc/94/37/08/570943708.db2.gz	PPTHZKAVQOQLDA-LWELBDGCSA-N	0	0	394.409	-0.346	40	30		GBEBRN
C[C@@H](C(/C=N/NC(N)=S)=N/NC(N)=S)N1C(=O)c2ccccc2C1=O	ZINC000018062794	526238427	/nfs/dbraw/zinc/23/84/27/526238427.db2.gz	OPXFZJLGAZHBMA-HYUOMXMJSA-N	0	0	377.455	-0.321	40	30		GBEBRN
COC(=O)[C@@H](NC(=O)C(=O)N[C@@H](C(=O)OC)C(C)(C)S)C(C)(C)S	ZINC000018096883	523603529	/nfs/dbraw/zinc/60/35/29/523603529.db2.gz	PBLWTICLRGLFBS-OCAPTIKFSA-N	0	0	380.488	-0.281	40	30		GBEBRN
O=C(C(=O)[C@@H](O)C(CNNc1ccccc1)NNc1ccccc1)[C@H](O)CO	ZINC000018206539	527585410	/nfs/dbraw/zinc/58/54/10/527585410.db2.gz	DYJQLKKHVVZAOP-QHWWMKMUSA-N	0	0	388.424	-0.012	40	30		GBEBRN
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(N3CCN(C)CC3)CN2)cc1	ZINC000019171621	570924253	/nfs/dbraw/zinc/92/42/53/570924253.db2.gz	JFCRVZWZZMMNCQ-UHFFFAOYSA-N	0	0	395.489	-0.738	40	30		GBEBRN
C=CCO[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1NC(C)=O	ZINC000022047906	212106806	/nfs/dbraw/zinc/10/68/06/212106806.db2.gz	PRSVMSRDBOXABR-WRQOLXDDSA-N	0	0	387.385	-0.155	40	30	in-vitro	GBEBRN
Cn1c2nnc(Cn3c(=O)c(C#N)c4n(c3=O)CCC4)n2c2ccccc2c1=O	ZINC000022081203	570784269	/nfs/dbraw/zinc/78/42/69/570784269.db2.gz	VPEDXSHNZJUWBB-UHFFFAOYSA-N	0	0	389.375	-0.229	40	30		GBEBRN
C=CCNC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000022228140	518881260	/nfs/dbraw/zinc/88/12/60/518881260.db2.gz	FRADRXPSANZZPL-UHFFFAOYSA-N	0	0	381.454	-0.332	40	30		GBEBRN
CN1CCN([C@H]2[C@@H]3OC[C@@H](O3)[C@@H](NC(=O)Nc3cccc(C#N)c3)[C@@H]2O)CC1	ZINC000022922192	560091986	/nfs/dbraw/zinc/09/19/86/560091986.db2.gz	RUSVHWLFZURMNP-HSFUPAIVSA-N	0	0	387.440	-0.220	40	30	biogenic,in-vitro	GBEBRN
CC(=O)N[C@@H](CCCNC(N)=N[N+](=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000025665465	570417766	/nfs/dbraw/zinc/41/77/66/570417766.db2.gz	MJLXCIPMAXYBEK-LBPRGKRZSA-N	0	0	381.349	-0.086	40	30		GBEBRN
CC(=O)N[C@H](CCCNC(N)=N[N+](=O)[O-])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000025665472	526891921	/nfs/dbraw/zinc/89/19/21/526891921.db2.gz	MJLXCIPMAXYBEK-GFCCVEGCSA-N	0	0	381.349	-0.086	40	30		GBEBRN
CCCCC#Cc1nc2c(ncn2[C@@H]2O[C@H](C(=O)NCC)[C@H](O)[C@@H]2O)c(N)n1	ZINC000026725761	212107915	/nfs/dbraw/zinc/10/79/15/212107915.db2.gz	FDEACFAXFCKCHZ-KHSSZTOVSA-N	0	0	388.428	-0.295	40	30	in-vitro	GBEBRN
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031154891	207379733	/nfs/dbraw/zinc/37/97/33/207379733.db2.gz	SWYRVCGNMNAFEK-MHXFFUGFSA-N	0	0	386.441	-0.576	40	30	biogenic,in-vitro	GBEBRN
CC1=CC(=O)CC(C)(C)[C@@]1(O)/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031154896	210562005	/nfs/dbraw/zinc/56/20/05/210562005.db2.gz	SWYRVCGNMNAFEK-PUVRWCMWSA-N	0	0	386.441	-0.576	40	30	biogenic,in-vitro	GBEBRN
CC(=O)C=C=C1C(C)(C)C[C@@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031155111	519371622	/nfs/dbraw/zinc/37/16/22/519371622.db2.gz	XTODSGVDHGMKSN-WLUDRWKVSA-N	0	0	386.441	-0.587	40	30	biogenic,in-vitro	GBEBRN
CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031155114	560090782	/nfs/dbraw/zinc/09/07/82/560090782.db2.gz	XTODSGVDHGMKSN-SIEIHWOKSA-N	0	0	386.441	-0.587	40	30	biogenic,in-vitro	GBEBRN
CC(=O)C=C=C1C(C)(C)C[C@@H](O)C[C@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031155119	519372122	/nfs/dbraw/zinc/37/21/22/519372122.db2.gz	XTODSGVDHGMKSN-MIRAOBKKSA-N	0	0	386.441	-0.587	40	30	biogenic,in-vitro	GBEBRN
CC(=O)C=C=C1C(C)(C)C[C@H](O)C[C@]1(C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031155124	519371163	/nfs/dbraw/zinc/37/11/63/519371163.db2.gz	XTODSGVDHGMKSN-CVIWVNNASA-N	0	0	386.441	-0.587	40	30	biogenic,in-vitro	GBEBRN
CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031161212	520849171	/nfs/dbraw/zinc/84/91/71/520849171.db2.gz	PYYCXUBJCCEGKB-UTLQJJODSA-N	0	0	386.441	-0.719	40	30	biogenic,in-vitro	GBEBRN
CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@H](CO)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031161216	520849991	/nfs/dbraw/zinc/84/99/91/520849991.db2.gz	PYYCXUBJCCEGKB-STPOHCCESA-N	0	0	386.441	-0.719	40	30	biogenic,in-vitro	GBEBRN
CC1=CC(=O)CC(C)(C)[C@@]1(O)CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031161972	520849894	/nfs/dbraw/zinc/84/98/94/520849894.db2.gz	CZYPGTRKJFYXLT-SUHXYMONSA-N	0	0	388.457	-0.352	40	30	biogenic,in-vitro	GBEBRN
CC(=O)C=C=C1C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]1(C)O	ZINC000034614538	519372930	/nfs/dbraw/zinc/37/29/30/519372930.db2.gz	OSUSRWMGHUUXBY-YARXSPMZSA-N	0	0	386.441	-0.587	40	30	biogenic,in-vitro	GBEBRN
CC(=O)C=C=C1C(C)(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@@]1(C)O	ZINC000035465752	519372368	/nfs/dbraw/zinc/37/23/68/519372368.db2.gz	OSUSRWMGHUUXBY-ZBBPMGHLSA-N	0	0	386.441	-0.587	40	30	biogenic,in-vitro	GBEBRN
CC(=O)C=C=C1C(C)(C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]1(C)O	ZINC000035465754	519372670	/nfs/dbraw/zinc/37/26/70/519372670.db2.gz	OSUSRWMGHUUXBY-XTQXZYSZSA-N	0	0	386.441	-0.587	40	30	biogenic,in-vitro	GBEBRN
CC(=O)C=C=C1C(C)(C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C[C@]1(C)O	ZINC000035465756	519372577	/nfs/dbraw/zinc/37/25/77/519372577.db2.gz	OSUSRWMGHUUXBY-WRRTUZSUSA-N	0	0	386.441	-0.587	40	30	biogenic,in-vitro	GBEBRN
C=CCn1c2nn(CC(N)=O)c(=O)n2c2cc(C(=O)NCC(C)C)ccc2c1=O	ZINC000035481517	519271737	/nfs/dbraw/zinc/27/17/37/519271737.db2.gz	OTPZDVPZKRANGK-UHFFFAOYSA-N	0	0	398.423	-0.132	40	30		GBEBRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C3=C(COC3=O)CS[C@H]12)c1csc(N)n1	ZINC000039390677	570590609	/nfs/dbraw/zinc/59/06/09/570590609.db2.gz	MCSWUKXFFGUOQE-GHXIOONMSA-N	0	0	395.422	-0.713	40	30	in-vitro	GBEBRN
C#CC[C@@]1(OC(C)=O)O[C@H](CO)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000039957150	527165218	/nfs/dbraw/zinc/16/52/18/527165218.db2.gz	BYHFRRRNIXUTFL-NQNKBUKLSA-N	0	0	386.353	-0.545	40	30		GBEBRN
COc1ccc(S(=O)(=O)N=C2NCN(CCN3CCOCC3)CN2)cc1	ZINC000040387154	525051513	/nfs/dbraw/zinc/05/15/13/525051513.db2.gz	PULRDGNLURGAFB-UHFFFAOYSA-N	0	0	383.474	-0.518	40	30		GBEBRN
COc1ccc(S(=O)(=O)N=C2NCN(CCCN3CCOCC3)CN2)cc1	ZINC000040387156	525051177	/nfs/dbraw/zinc/05/11/77/525051177.db2.gz	FYVPDYYOBIEOMM-UHFFFAOYSA-N	0	0	397.501	-0.128	40	30		GBEBRN
Nc1ncnc2c1nc(NN=Cc1ccco1)n2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000085889144	527575814	/nfs/dbraw/zinc/57/58/14/527575814.db2.gz	ZXYMWJFGLVDXDC-ZDPSZSTRSA-N	0	0	375.345	-0.941	40	30		GBEBRN
Nc1ncnc2c1nc(NN=Cc1ccco1)n2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000085889148	527576254	/nfs/dbraw/zinc/57/62/54/527576254.db2.gz	ZXYMWJFGLVDXDC-HHEOKXCASA-N	0	0	375.345	-0.941	40	30		GBEBRN
Nc1ncnc2c1nc(NN=Cc1ccco1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000096220826	231000816	/nfs/dbraw/zinc/00/08/16/231000816.db2.gz	ZXYMWJFGLVDXDC-KNXCXGSQSA-N	0	0	375.345	-0.941	40	30		GBEBRN
O=C[C@@H](O)[C@H](O)[C@@H](O)COc1cc(CO)cc2c1C(=O)c1ccccc1C2=O	ZINC000100735329	527143305	/nfs/dbraw/zinc/14/33/05/527143305.db2.gz	UYKVHRDZCLQKBM-SIFCLUCFSA-N	0	0	386.356	-0.385	40	30		GBEBRN
C[C@@H](C(/C=N/NC(N)=S)=N\NC(N)=S)N1C(=O)c2ccccc2C1=O	ZINC000103660847	526238834	/nfs/dbraw/zinc/23/88/34/526238834.db2.gz	OPXFZJLGAZHBMA-NSWVYOBRSA-N	0	0	377.455	-0.321	40	30		GBEBRN
O=C(C(=O)[C@@H](O)C(CNNc1ccccc1)NNc1ccccc1)[C@H](O)CO	ZINC000104037316	527585577	/nfs/dbraw/zinc/58/55/77/527585577.db2.gz	DYJQLKKHVVZAOP-CNFHWVDXSA-N	0	0	388.424	-0.012	40	30		GBEBRN
O=C(C(=O)[C@@H](O)C(CNNc1ccccc1)NNc1ccccc1)[C@H](O)CO	ZINC000104037321	527585357	/nfs/dbraw/zinc/58/53/57/527585357.db2.gz	DYJQLKKHVVZAOP-CCKXFVSGSA-N	0	0	388.424	-0.012	40	30		GBEBRN
C[C@@H](C(/C=N\NC(N)=S)=N\NC(N)=S)N1C(=O)c2ccccc2C1=O	ZINC000104271222	530103322	/nfs/dbraw/zinc/10/33/22/530103322.db2.gz	OPXFZJLGAZHBMA-HATJWFCRSA-N	0	0	377.455	-0.321	40	30		GBEBRN
C[C@@H](C(/C=N\NC(N)=S)=N/NC(N)=S)N1C(=O)c2ccccc2C1=O	ZINC000104271227	530103608	/nfs/dbraw/zinc/10/36/08/530103608.db2.gz	OPXFZJLGAZHBMA-TZRPURBRSA-N	0	0	377.455	-0.321	40	30		GBEBRN
COC(=O)C(N=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1)C(=O)OC	ZINC000105252200	1072034739	/nfs/dbraw/zinc/03/47/39/1072034739.db2.gz	AMJXMABKEFLZMB-UHFFFAOYSA-N	0	0	385.398	-0.179	40	30		GBEBRN
COC(=O)C(N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1)C(=O)OC	ZINC000105252234	1072034764	/nfs/dbraw/zinc/03/47/64/1072034764.db2.gz	JIJWAVHIYITLMF-UHFFFAOYSA-N	0	0	385.398	-0.179	40	30		GBEBRN
Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000110143320	1072658891	/nfs/dbraw/zinc/65/88/91/1072658891.db2.gz	SQEICCJHZQNSLF-YBFXNURJSA-N	0	0	380.386	-0.504	40	30		GBEBRN
C[C@H](/C=C/[C@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000166160292	291096579	/nfs/dbraw/zinc/09/65/79/291096579.db2.gz	AURHKHAKYLTFJN-YIOPDIOLSA-N	0	0	386.441	-0.719	40	30	biogenic,in-vitro	GBEBRN
C[C@@H](/C=C/[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000238746834	291095728	/nfs/dbraw/zinc/09/57/28/291095728.db2.gz	AURHKHAKYLTFJN-CXZTWHSPSA-N	0	0	386.441	-0.719	40	30	biogenic,in-vitro	GBEBRN
C[C@@H](/C=C/[C@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000238756240	291095742	/nfs/dbraw/zinc/09/57/42/291095742.db2.gz	AURHKHAKYLTFJN-DSFNCLLUSA-N	0	0	386.441	-0.719	40	30	biogenic,in-vitro	GBEBRN
C#CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NCc1ccc(F)cc1	ZINC000245227664	526915595	/nfs/dbraw/zinc/91/55/95/526915595.db2.gz	RVFASPDTYORNEO-UETRRIKXSA-N	0	0	397.406	-0.028	40	30		GBEBRN
CNS(=O)(=O)N=C(Nc1ccc(S(N)(=O)=O)cc1)N(C)C(=O)OC	ZINC000255188736	530013003	/nfs/dbraw/zinc/01/30/03/530013003.db2.gz	LFTGDGXNNSPAIA-UHFFFAOYSA-N	0	0	379.420	-0.736	40	30		GBEBRN
C[C@H](C(C=NNC(N)=S)=NNC(N)=S)N1C(=O)c2ccccc2C1=O	ZINC000263604418	637387068	/nfs/dbraw/zinc/38/70/68/637387068.db2.gz	OPXFZJLGAZHBMA-SSDOTTSWSA-N	0	0	377.455	-0.321	40	30		GBEBRN
C[C@@H](C(C=NNC(N)=S)=NNC(N)=S)N1C(=O)c2ccccc2C1=O	ZINC000263604419	637387281	/nfs/dbraw/zinc/38/72/81/637387281.db2.gz	OPXFZJLGAZHBMA-ZETCQYMHSA-N	0	0	377.455	-0.321	40	30		GBEBRN
C[C@H](/C=C/[C@@H]1C(CO)=CC(=O)CC1(C)C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000514288286	560035310	/nfs/dbraw/zinc/03/53/10/560035310.db2.gz	AURHKHAKYLTFJN-NCHWGZSNSA-N	0	0	386.441	-0.719	40	30	biogenic,in-vitro	GBEBRN
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1cccc(C#N)c1	ZINC000575421171	530300751	/nfs/dbraw/zinc/30/07/51/530300751.db2.gz	HCNUBCQVWXUJRO-CHWSQXEVSA-N	0	0	387.439	-0.252	40	30		GBEBRN
CCOC(=O)N[C@@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cccc(C#N)c1	ZINC000575421177	530300558	/nfs/dbraw/zinc/30/05/58/530300558.db2.gz	HCNUBCQVWXUJRO-OLZOCXBDSA-N	0	0	387.439	-0.252	40	30		GBEBRN
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@H]1NS(=O)(=O)c1cccc(C#N)c1	ZINC000575421179	530300688	/nfs/dbraw/zinc/30/06/88/530300688.db2.gz	HCNUBCQVWXUJRO-QWHCGFSZSA-N	0	0	387.439	-0.252	40	30		GBEBRN
CCOC(=O)N[C@H]1CS(=O)(=O)C[C@@H]1NS(=O)(=O)c1cccc(C#N)c1	ZINC000575421180	530300577	/nfs/dbraw/zinc/30/05/77/530300577.db2.gz	HCNUBCQVWXUJRO-STQMWFEESA-N	0	0	387.439	-0.252	40	30		GBEBRN