smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)O/C=C\C=C\C=N/c1nc2c(c(=O)n(C)c(=O)n2C)n1C	ZINC000017105757	201986428	/nfs/dbraw/zinc/98/64/28/201986428.db2.gz	JXQDVNCQCOVYBG-ACGPIVARSA-N	0	0	331.332	0.306	40	30		ECEBRN
COCCCN1CNC(=NS(=O)(=O)c2ccc(F)cc2)NC1	ZINC000030874914	202200716	/nfs/dbraw/zinc/20/07/16/202200716.db2.gz	SUQPTAOATYAKGH-UHFFFAOYSA-N	0	0	330.385	0.317	40	30		ECEBRN
CCOC(=O)N1CCN(C(=S)N/N=C(/C)c2cnccn2)CC1	ZINC000005830063	435994828	/nfs/dbraw/zinc/99/48/28/435994828.db2.gz	JUQXQTYBXNVOSO-BOPFTXTBSA-N	0	0	336.421	0.849	40	30		ECEBRN
CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	ZINC000008756292	436031406	/nfs/dbraw/zinc/03/14/06/436031406.db2.gz	CTRCWYGGVOETGG-JZAWBGDQSA-N	0	0	347.452	0.697	40	30		ECEBRN
COc1cccc(NN=C(C(N)=S)C(=O)N2CCN(C)CC2)c1	ZINC000025175362	436146383	/nfs/dbraw/zinc/14/63/83/436146383.db2.gz	NJHYALDOEJTFSF-QGOAFFKASA-N	0	0	335.433	0.523	40	30		ECEBRN
C=CCO[C@@H]1C[C@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1	ZINC000096183256	436520199	/nfs/dbraw/zinc/52/01/99/436520199.db2.gz	SLQNKYHIIRABES-QWHCGFSZSA-N	0	0	326.422	0.070	40	30		ECEBRN
C#CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccccc1OC	ZINC000225403924	436710008	/nfs/dbraw/zinc/71/00/08/436710008.db2.gz	SOLISWGHKQPOPB-GOEBONIOSA-N	0	0	329.400	0.696	40	30	biogenic,in-vitro	ECEBRN
COc1c(OC(C)=O)ccc(C=NNc2nnc(C)n2N)c1[N+](=O)[O-]	ZINC000408720324	438583175	/nfs/dbraw/zinc/58/31/75/438583175.db2.gz	LDEYMTFKOFYAAQ-GIDUJCDVSA-N	0	0	349.307	0.588	40	30		ECEBRN
CN(C)S(=O)(=O)N(C)CC(=O)Nc1ccc(C2(C#N)CC2)cc1	ZINC000225960346	536089780	/nfs/dbraw/zinc/08/97/80/536089780.db2.gz	XPRDTABXXJHVRB-UHFFFAOYSA-N	0	0	336.417	0.918	40	30		ECEBRN
N#Cc1ccc(N2C[C@]3(CCN(C(=O)c4nc[nH]n4)C3)CC2=O)cc1	ZINC000096077447	283172202	/nfs/dbraw/zinc/17/22/02/283172202.db2.gz	BESRXRREBLIEBB-QGZVFWFLSA-N	0	0	336.355	0.946	40	30		ECEBRN
CC(=O)ON=c1nc(C)c(CCC2OCCO2)c(SC(N)=[NH2+])[n-]1	ZINC000006520427	201682969	/nfs/dbraw/zinc/68/29/69/201682969.db2.gz	RLGWIQTYTPKYEP-UHFFFAOYSA-N	0	0	341.393	0.966	40	30		ECEBRN
COc1ccc(OC)c(C2[C@@H](C#N)[C@@H](C=O)N[C@@H](C=O)[C@H]2C#N)c1	ZINC000104147284	204098481	/nfs/dbraw/zinc/09/84/81/204098481.db2.gz	LPXRZNANTQCDGW-ZZODZRLESA-N	0	0	327.340	0.805	40	30		ECEBRN
CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000008756298	205864219	/nfs/dbraw/zinc/86/42/19/205864219.db2.gz	CTRCWYGGVOETGG-KSWRQPAISA-N	0	0	347.452	0.697	40	30		ECEBRN
C=CCSc1ncnc2c1c(C#N)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004972463	210344567	/nfs/dbraw/zinc/34/45/67/210344567.db2.gz	URJJUDXRAIGFMN-AYIJCJCZSA-N	0	0	348.384	0.193	40	30		ECEBRN
CN1CCc2c(C#N)c(N3CCOCC3)nc(N3CCOCC3)c2C1	ZINC000019118169	277186969	/nfs/dbraw/zinc/18/69/69/277186969.db2.gz	DOCRHECARXAKEM-UHFFFAOYSA-N	0	0	343.431	0.614	40	30		ECEBRN
CCOc1cc(C=C2C(=O)NC(=S)NC2=O)ccc1OCC#N	ZINC000096193596	436520745	/nfs/dbraw/zinc/52/07/45/436520745.db2.gz	SWIDVIWEWBDZKZ-UHFFFAOYSA-N	0	0	331.353	0.902	40	30		ECEBRN
Cc1cc(C(=O)N2CC[C@@]3(C2)C(=O)N(C(C)C)CCN3CC#N)[nH]n1	ZINC000096229648	436526876	/nfs/dbraw/zinc/52/68/76/436526876.db2.gz	VXDXVBUFGYTAJU-QGZVFWFLSA-N	0	0	344.419	0.379	40	30		ECEBRN
CS(=O)(=O)O[C@H]1CN(Cc2ccccc2)C[C@@H]1OS(C)(=O)=O	ZINC000100019712	436546224	/nfs/dbraw/zinc/54/62/24/436546224.db2.gz	XABHJMSICWHIOS-STQMWFEESA-N	0	0	349.430	0.192	40	30		ECEBRN
C#CCNC(=O)NCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	ZINC000005663260	518279638	/nfs/dbraw/zinc/27/96/38/518279638.db2.gz	HCESTUWCONLCON-MRXNPFEDSA-N	0	0	344.415	0.520	40	30		ECEBRN
COc1cc(C=NNc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)ccc1O	ZINC000071164217	203086879	/nfs/dbraw/zinc/08/68/79/203086879.db2.gz	GKAMDGKJSPGMOZ-APSNUPSMSA-N	0	0	344.331	0.121	40	30		ECEBRN
C#CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NC(C)=O	ZINC000072932920	277694638	/nfs/dbraw/zinc/69/46/38/277694638.db2.gz	IBLGKSKAZKNPNR-NWCWSAAOSA-N	0	0	347.367	0.341	40	30		ECEBRN
CCNS(=O)(=O)[C@H]1CCN(C(=O)Nc2ncc(OC)s2)C1	ZINC000330745387	437603288	/nfs/dbraw/zinc/60/32/88/437603288.db2.gz	SMBFRXFNWNKGON-QMMMGPOBSA-N	0	0	334.423	0.711	40	30		ECEBRN
N#CC1(C(=O)N2CCCn3c(CN4CCOCC4)nnc3C2)CC1	ZINC000096084800	436512733	/nfs/dbraw/zinc/51/27/33/436512733.db2.gz	MKMDEJCZHNFYDC-UHFFFAOYSA-N	0	0	330.392	0.146	40	30		ECEBRN
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(C)(=O)=O	ZINC000252515195	436835495	/nfs/dbraw/zinc/83/54/95/436835495.db2.gz	HUZYOICKNYJZPZ-GZBFAFLISA-N	0	0	337.353	0.999	40	30		ECEBRN
C=CCNC(=S)N1[C@H](CC(=O)OC)C(=O)N[C@@H]2CCCC[C@@H]21	ZINC000035982647	213052610	/nfs/dbraw/zinc/05/26/10/213052610.db2.gz	IOJSIBHZBCRAPJ-GRYCIOLGSA-N	0	0	325.434	0.722	40	30		ECEBRN
C=CCNC(=O)[C@@H]1C[C@H](c2cn(CC)nc2C)NS(=O)(=O)N1C	ZINC000012130721	211302286	/nfs/dbraw/zinc/30/22/86/211302286.db2.gz	CJOXSMVRXWYLKX-OLZOCXBDSA-N	0	0	341.437	0.093	40	30		ECEBRN
CCOC(=O)[C@@H]1[C@]2(C(C)=O)C=Nc3c(C#N)cnn3[C@]12C(=O)OCC	ZINC000005464513	285891881	/nfs/dbraw/zinc/89/18/81/285891881.db2.gz	NRNXBRHPBUYTMC-LYRGGWFBSA-N	0	0	344.327	0.497	40	30		ECEBRN
CC1(C)O[C@H]2[C@H](O1)O[C@@H]1COC(C)(C)O[C@@H]1[C@@H]2OS(C)(=O)=O	ZINC000004743467	435979515	/nfs/dbraw/zinc/97/95/15/435979515.db2.gz	UHZZXPYCKOLSQX-KJPMQGKISA-N	0	0	338.378	0.359	40	30		ECEBRN
N#Cc1c2[nH]c(=O)[nH]c(=O)c2sc1SCCN1CCOCC1	ZINC000004993713	435984508	/nfs/dbraw/zinc/98/45/08/435984508.db2.gz	XIFCCWVDPDADGA-UHFFFAOYSA-N	0	0	338.414	0.574	40	30		ECEBRN
COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc4c(c3)OCO4)[C@]21C#N	ZINC000019874866	436109468	/nfs/dbraw/zinc/10/94/68/436109468.db2.gz	PNKPXOCANVHXSM-NWANDNLSSA-N	0	0	326.312	0.850	40	30		ECEBRN
C=CC[N@H+]1C[C@H]2CN(C(=O)c3ccc[nH]3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000096064140	436508347	/nfs/dbraw/zinc/50/83/47/436508347.db2.gz	NLEKIOKHMUYMHB-KBPBESRZSA-N	0	0	332.404	0.344	40	30		ECEBRN
N#Cc1c(N)n(-c2ccc(S(N)(=O)=O)cc2)nc1[C@@H]1CCCO1	ZINC000096311223	436530082	/nfs/dbraw/zinc/53/00/82/436530082.db2.gz	OKWAFFUMXLATIM-LBPRGKRZSA-N	0	0	333.373	0.825	40	30		ECEBRN
C=CCOc1ccc(NC(=O)C(=O)NCCN2CCOCC2)cc1	ZINC000408707728	438583203	/nfs/dbraw/zinc/58/32/03/438583203.db2.gz	CZQIDJVOKNSSER-UHFFFAOYSA-N	0	0	333.388	0.638	40	30		ECEBRN
C#CCO[C@@H]1O[C@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NC(C)=O	ZINC000072932924	216329845	/nfs/dbraw/zinc/32/98/45/216329845.db2.gz	IBLGKSKAZKNPNR-DWMDIXPDSA-N	0	0	347.367	0.341	40	30		ECEBRN
C=CCN1/C(=N/C(=O)[C@H]2CCCO2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000105348165	204143626	/nfs/dbraw/zinc/14/36/26/204143626.db2.gz	TWCWBTLUPYOWKA-HEDJONRASA-N	0	0	330.431	0.448	40	30		ECEBRN
C[C@H]1CO[C@@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccc5c(c4)OCO5)[C@]32C#N)O1	ZINC000019933441	300366819	/nfs/dbraw/zinc/36/68/19/300366819.db2.gz	MEADOLBGZCLPDE-CXQPTDBTSA-N	0	0	338.323	0.992	40	30		ECEBRN
CCOc1ccc(N(CC(=O)NCCS)S(C)(=O)=O)cc1	ZINC000022273767	436117400	/nfs/dbraw/zinc/11/74/00/436117400.db2.gz	FMGUWPBAMMMLOW-UHFFFAOYSA-N	0	0	332.447	0.897	40	30		ECEBRN
CCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000584578377	439601992	/nfs/dbraw/zinc/60/19/92/439601992.db2.gz	CTRCWYGGVOETGG-WOYTXXSLSA-N	0	0	347.452	0.697	40	30		ECEBRN
COc1ccc(S(=O)(=O)N=C2NCN(CC(C)C)CN2)cc1	ZINC000040387176	202437013	/nfs/dbraw/zinc/43/70/13/202437013.db2.gz	UVGTZWHZFWMKGK-UHFFFAOYSA-N	0	0	326.422	0.806	40	30		ECEBRN
CC(=O)O[C@H](C#N)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](C)OC(C)=O	ZINC000004577980	435979289	/nfs/dbraw/zinc/97/92/89/435979289.db2.gz	MMUJVSPMJDQIMU-MBQMLJSQSA-N	0	0	329.305	0.257	40	30		ECEBRN
CN1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101318974	204003563	/nfs/dbraw/zinc/00/35/63/204003563.db2.gz	JHSVQHYZRDAYIE-PPIUEQTRSA-N	0	0	340.426	0.792	40	30		ECEBRN
COC(=O)c1ccc([C@H]2[C@]3(C#N)C(N)=NC(OC)(OC)[C@]23C#N)cc1	ZINC000055220675	292017115	/nfs/dbraw/zinc/01/71/15/292017115.db2.gz	YYAPFCSCMMHXDG-APHBMKBZSA-N	0	0	340.339	0.908	40	30		ECEBRN
CC1(C)O[C@H]2[C@H](O1)O[C@H]1COC(C)(C)O[C@H]1[C@@H]2OS(C)(=O)=O	ZINC000004743466	435980812	/nfs/dbraw/zinc/98/08/12/435980812.db2.gz	UHZZXPYCKOLSQX-HWUMTFDVSA-N	0	0	338.378	0.359	40	30		ECEBRN
C=CCN1CCN(C)C2(CCN(C(=O)c3cnccn3)CC2)C1=O	ZINC000096050067	436506628	/nfs/dbraw/zinc/50/66/28/436506628.db2.gz	CEEAKKMLKNPTOP-UHFFFAOYSA-N	0	0	329.404	0.411	40	30		ECEBRN
Cn1cnc2c1CCN(C(=O)C1(C#N)CC1)[C@H]2CN1CCOCC1	ZINC000096084885	436511805	/nfs/dbraw/zinc/51/18/05/436511805.db2.gz	BYLQKMFNCXRNJA-AWEZNQCLSA-N	0	0	329.404	0.482	40	30		ECEBRN
N#Cc1nn(-c2ccccc2Cl)nc1N1CCN(CCO)CC1	ZINC000256046837	436856063	/nfs/dbraw/zinc/85/60/63/436856063.db2.gz	IJEBNTMJIFSDHF-UHFFFAOYSA-N	0	0	332.795	0.907	40	30		ECEBRN
C=CCN(C)C(=O)[C@H]1C[N@@H+]2CC[C@@H]1C[C@@H]2Cn1cc(C(C)(C)O)nn1	ZINC000008298132	586180012	/nfs/dbraw/zinc/18/00/12/586180012.db2.gz	SAIAYRLPJPFRSY-KFWWJZLASA-N	0	0	347.463	0.860	40	30	biogenic,in-vitro	ECEBRN
CNC(=O)[C@H]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)C[C@@H]2N1C(C)=O	ZINC000096182776	203849852	/nfs/dbraw/zinc/84/98/52/203849852.db2.gz	HNKQOFXWQYQNRO-OAGGEKHMSA-N	0	0	340.383	0.366	40	30		ECEBRN
COCC(=O)O[C@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O	ZINC000005501328	435988858	/nfs/dbraw/zinc/98/88/58/435988858.db2.gz	IEGPEJKOKNPIHK-VIFPVBQESA-N	0	0	347.327	0.307	40	30		ECEBRN
COCC(=O)O[C@@H]1CCn2c1nc1c2C(=O)C(C)=C(NC(C)=O)C1=O	ZINC000013215412	436063045	/nfs/dbraw/zinc/06/30/45/436063045.db2.gz	IEGPEJKOKNPIHK-SECBINFHSA-N	0	0	347.327	0.307	40	30		ECEBRN
C=CCn1c(=O)ccc2c1CCN(S(=O)(=O)c1cn(C)cn1)CC2	ZINC000096196671	436521121	/nfs/dbraw/zinc/52/11/21/436521121.db2.gz	MHYPCQLLVOIGTB-UHFFFAOYSA-N	0	0	348.428	0.557	40	30		ECEBRN
C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)c1cc[nH]n1)C2	ZINC000096229645	436527267	/nfs/dbraw/zinc/52/72/67/436527267.db2.gz	SFOYPMXFXXOLAX-QGZVFWFLSA-N	0	0	331.420	0.733	40	30		ECEBRN
CCCCCCCCCC(=O)N(C)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000071788550	519975242	/nfs/dbraw/zinc/97/52/42/519975242.db2.gz	UMWKZHPREXJQGR-MUIFIZLQSA-N	0	0	349.468	0.021	40	30		ECEBRN
N#CCCN(CCC#N)CNC(=O)NCN(CCC#N)CCC#N	ZINC000031670213	526454797	/nfs/dbraw/zinc/45/47/97/526454797.db2.gz	VVXZTZUADRNEJL-UHFFFAOYSA-N	0	0	330.396	0.459	40	30		ECEBRN
CCCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	ZINC000008687089	210979754	/nfs/dbraw/zinc/97/97/54/210979754.db2.gz	CTRCWYGGVOETGG-BIVLZKPYSA-N	0	0	347.452	0.697	40	30		ECEBRN
C=CCNC(=O)CN(C)S(=O)(=O)c1cc(OC)ccc1OC	ZINC000016187766	436086952	/nfs/dbraw/zinc/08/69/52/436086952.db2.gz	CHIITJSHTBAATK-UHFFFAOYSA-N	0	0	328.390	0.627	40	30		ECEBRN
CC(=O)NCC(=O)N1CC[C@@]2(CC(=O)N(c3cccc(C#N)c3)C2)C1	ZINC000096238902	436527165	/nfs/dbraw/zinc/52/71/65/436527165.db2.gz	XEWSFDNAKQFUGF-GOSISDBHSA-N	0	0	340.383	0.650	40	30		ECEBRN
CS(=O)(=O)NC[C@H]1OC[C@H]2C[N@H+](Cc3cccc(C#N)c3)CC[C@H]21	ZINC000107208031	436607822	/nfs/dbraw/zinc/60/78/22/436607822.db2.gz	MPCXTCARCWJZRZ-BRWVUGGUSA-N	0	0	349.456	0.944	40	30		ECEBRN
N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)C2CC(O)C2)C3)nc1	ZINC000585108967	439630308	/nfs/dbraw/zinc/63/03/08/439630308.db2.gz	IJKDJLRNULAJFP-UUDIZGDISA-N	0	0	343.383	0.578	40	30		ECEBRN
CCOC(=O)COc1ccc(CN=Nc2nnc(C)n2N)cc1OC	ZINC000005716922	520800037	/nfs/dbraw/zinc/80/00/37/520800037.db2.gz	IOXQKYDQBKPKOF-CAOOACKPSA-N	0	0	348.363	0.697	40	30		ECEBRN
Cc1ccc(S(=O)(=O)OCCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])cc1	ZINC000104804616	219422495	/nfs/dbraw/zinc/42/24/95/219422495.db2.gz	UOTXNAKSOUQHAY-UHFFFAOYSA-N	0	0	349.277	0.574	40	30		ECEBRN
CCOC(=O)c1nn(-c2ccc(OC)cc2)c(=O)c(/C(N)=N/O)c1N	ZINC000005672698	210513686	/nfs/dbraw/zinc/51/36/86/210513686.db2.gz	MRJLGWBTIXZNDN-UHFFFAOYSA-N	0	0	347.331	0.095	40	30		ECEBRN
CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@H]1c1cccnc1	ZINC000004993176	210352752	/nfs/dbraw/zinc/35/27/52/210352752.db2.gz	BRHCZHBZANJODT-HNNXBMFYSA-N	0	0	331.372	0.698	40	30		ECEBRN
C=CCNC(=O)CN(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000113937233	254492587	/nfs/dbraw/zinc/49/25/87/254492587.db2.gz	FAZUSZULHVAVBK-UHFFFAOYSA-N	0	0	343.361	0.672	40	30		ECEBRN
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNn1nnnc1N	ZINC000100936140	280201310	/nfs/dbraw/zinc/20/13/10/280201310.db2.gz	FSEUPYJBRUCMDO-WSVATBPTSA-N	0	0	333.315	0.824	40	30		ECEBRN
CCOc1ccc(NN=C(C(N)=S)C(=O)N2CCOCC2)cc1	ZINC000008478493	436028318	/nfs/dbraw/zinc/02/83/18/436028318.db2.gz	OCOQWFKUAFAMSJ-QGOAFFKASA-N	0	0	336.417	0.998	40	30		ECEBRN
CC/N=C1/O[C@@]2(CN1CCOC)CN(C(=O)CC1CC1)CC[C@@H]2O	ZINC000257344692	436877111	/nfs/dbraw/zinc/87/71/11/436877111.db2.gz	ZYIBAUSAGOWNJE-ILCKISKLSA-N	0	0	339.436	0.473	40	30		ECEBRN
CS(=O)(=O)[C@@H]1CCCN(C([O-])=[NH+][C@@H]2CCc3nc[nH]c3C2)C1	ZINC000329541518	437381921	/nfs/dbraw/zinc/38/19/21/437381921.db2.gz	DLPUWMPMVWAEKX-GHMZBOCLSA-N	0	0	326.422	0.690	40	30		ECEBRN
COc1cc(CN=Nc2nnc(C)n2N)cc(OC)c1OC(C)=O	ZINC000408977341	438583384	/nfs/dbraw/zinc/58/33/84/438583384.db2.gz	VMHPSXHBBZJDAR-APSNUPSMSA-N	0	0	334.336	0.689	40	30		ECEBRN
C=CCc1c(COC)nc(N2CCN(c3ncccn3)CC2)[nH]c1=O	ZINC000022448725	212298733	/nfs/dbraw/zinc/29/87/33/212298733.db2.gz	CEFLMHICAJDNGF-UHFFFAOYSA-N	0	0	342.403	0.761	40	30		ECEBRN
COC(=O)C1=Nc2nnnn2[C@H](c2ccc(N(C)C)cc2)C1C(C)=O	ZINC000006363228	254483961	/nfs/dbraw/zinc/48/39/61/254483961.db2.gz	NBUGTBBOEKVBBN-CQSZACIVSA-N	0	0	342.359	0.770	40	30		ECEBRN
C=CCNC(=S)N1[C@@H](CC(=O)OC)C(=O)N[C@@H]2CCCC[C@@H]21	ZINC000002213298	435965521	/nfs/dbraw/zinc/96/55/21/435965521.db2.gz	IOJSIBHZBCRAPJ-WOPDTQHZSA-N	0	0	325.434	0.722	40	30		ECEBRN
CC(=O)NCC(=O)N1CC[C@]2(CC(=O)N(c3cccc(C#N)c3)C2)C1	ZINC000096238901	436526699	/nfs/dbraw/zinc/52/66/99/436526699.db2.gz	XEWSFDNAKQFUGF-SFHVURJKSA-N	0	0	340.383	0.650	40	30		ECEBRN
Cc1cc(/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO)c(Cl)cc1Cl	ZINC000255190003	436852319	/nfs/dbraw/zinc/85/23/19/436852319.db2.gz	UIMVECQHTDXIKG-KBAACTNBSA-N	0	0	338.187	0.440	40	30		ECEBRN
CC1=CC(=O)[C@@H](O)[C@@]2(C)[C@H]1CC(=O)[C@@]1(C)[C@H]3C(=O)O[C@H]([C@@H]3C)[C@H](O)[C@H]12	ZINC000049600292	214020931	/nfs/dbraw/zinc/02/09/31/214020931.db2.gz	OGHYZHNTIINXEO-LEGLBQICSA-N	0	0	348.395	0.646	40	30	biogenic,in-vitro	ECEBRN
O=C(ON1C(=O)CCC1=O)[C@H]1CC[C@H](CN2C(=O)C=CC2=O)CC1	ZINC000100008730	219087984	/nfs/dbraw/zinc/08/79/84/219087984.db2.gz	JJAHTWIKCUJRDK-PHIMTYICSA-N	0	0	334.328	0.325	40	30		ECEBRN
N#Cc1ncccc1S(=O)(=O)N1CCN(Cc2ccncc2)CC1	ZINC000277011991	268329485	/nfs/dbraw/zinc/32/94/85/268329485.db2.gz	LOYXVWPMWAMRMJ-UHFFFAOYSA-N	0	0	343.412	0.855	40	30		ECEBRN
COc1ccc(OC)c(C2[C@@H](C#N)[C@H](C=O)N[C@H](C=O)[C@@H]2C#N)c1	ZINC000016999989	295174918	/nfs/dbraw/zinc/17/49/18/295174918.db2.gz	LPXRZNANTQCDGW-NNZQMTATSA-N	0	0	327.340	0.805	40	30		ECEBRN
COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(O)c(OC)c1	ZINC000000891637	435957303	/nfs/dbraw/zinc/95/73/03/435957303.db2.gz	CGGPOPLRSBQLEK-CQSZACIVSA-N	0	0	335.312	0.858	40	30		ECEBRN
C=CCNC(=S)N1[C@H](CC(=O)OC)C(=O)N[C@H]2CCCC[C@H]21	ZINC000016756320	436094703	/nfs/dbraw/zinc/09/47/03/436094703.db2.gz	IOJSIBHZBCRAPJ-QJPTWQEYSA-N	0	0	325.434	0.722	40	30		ECEBRN
Cc1nn(CCC(=O)N[C@@H](C#N)C(N)=O)c(C)c1Br	ZINC000036614398	213102788	/nfs/dbraw/zinc/10/27/88/213102788.db2.gz	KUNATPWNDFVKBT-QMMMGPOBSA-N	0	0	328.170	0.146	40	30		ECEBRN
CCOC(=O)C(=O)Nc1c(C#N)c(C)nn1-c1nc(C)cc(C)n1	ZINC000010382132	211168899	/nfs/dbraw/zinc/16/88/99/211168899.db2.gz	WZFRUJKZEIAKFJ-UHFFFAOYSA-N	0	0	328.332	0.961	40	30		ECEBRN
CC(=O)Nc1ccc(S(=O)(=O)NNC(C)=C2CCOC2=O)cc1	ZINC000005412317	210458823	/nfs/dbraw/zinc/45/88/23/210458823.db2.gz	YHOQIKKFTVFVOM-WPBJZHHJSA-N	0	0	339.373	0.862	40	30		ECEBRN
CC(=O)Oc1ccc([C@@H](O)CN(C)OC(C)=O)cc1OC(C)=O	ZINC000001584650	435958489	/nfs/dbraw/zinc/95/84/89/435958489.db2.gz	XJKIPTWOVGPVGY-ZDUSSCGKSA-N	0	0	325.317	0.981	40	30		ECEBRN
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@H]2[C@@H]3N2C)C1=O	ZINC000029485625	436203302	/nfs/dbraw/zinc/20/33/02/436203302.db2.gz	FSJQMPDKDHPEJH-QHTVANGCSA-N	0	0	331.328	0.752	40	30	in-vitro	ECEBRN
CN(C)c1ccc(C=[NH+][N-]c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1	ZINC000031647418	436232136	/nfs/dbraw/zinc/23/21/36/436232136.db2.gz	FKSAGKOHDIBDRX-MFOYZWKCSA-N	0	0	341.375	0.472	40	30		ECEBRN
CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccccn1)CC2	ZINC000096050093	436506550	/nfs/dbraw/zinc/50/65/50/436506550.db2.gz	YNJFAKRMEZQZQT-UHFFFAOYSA-N	0	0	327.388	0.354	40	30		ECEBRN
OC[C@@H](O)CN=Nc1nc(N2CCCC2)nc(N2CCCCC2)n1	ZINC000408734932	438583526	/nfs/dbraw/zinc/58/35/26/438583526.db2.gz	HLMKVBSRXYAZIT-SEJMYLSOSA-N	0	0	335.412	0.213	40	30		ECEBRN
COCCCN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1	ZINC000040387092	213295680	/nfs/dbraw/zinc/29/56/80/213295680.db2.gz	DKYWTOLTHKXYBI-UHFFFAOYSA-N	0	0	342.421	0.186	40	30		ECEBRN
N#Cc1ccc(N2C[C@@]3(CCN(C(=O)c4nc[nH]n4)C3)CC2=O)cc1	ZINC000096077446	436510886	/nfs/dbraw/zinc/51/08/86/436510886.db2.gz	BESRXRREBLIEBB-KRWDZBQOSA-N	0	0	336.355	0.946	40	30		ECEBRN
COc1c(C=NNC(N)=N[N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408718439	438583171	/nfs/dbraw/zinc/58/31/71/438583171.db2.gz	OAZZRGWZADQHNO-WCIBSUBMSA-N	0	0	327.213	0.151	40	30		ECEBRN
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCCCO	ZINC000408707474	438583213	/nfs/dbraw/zinc/58/32/13/438583213.db2.gz	BUCBRTITWGERJG-UHFFFAOYSA-N	0	0	333.388	0.820	40	30		ECEBRN
CN([C@@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	ZINC000575420807	438748371	/nfs/dbraw/zinc/74/83/71/438748371.db2.gz	DWCQOMNKEPWHSE-ZDUSSCGKSA-N	0	0	328.415	0.756	40	30		ECEBRN
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	ZINC000008755456	211001146	/nfs/dbraw/zinc/00/11/46/211001146.db2.gz	JXLKQDFJNOXCNT-CQJMVSDSSA-N	0	0	333.425	0.307	40	30		ECEBRN
COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(N(C)C)cc2)C1C(C)=O	ZINC000006363231	435997448	/nfs/dbraw/zinc/99/74/48/435997448.db2.gz	NBUGTBBOEKVBBN-AWEZNQCLSA-N	0	0	342.359	0.770	40	30		ECEBRN
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	ZINC000056140002	436587980	/nfs/dbraw/zinc/58/79/80/436587980.db2.gz	IPCGROAGZCFGNA-CYBMUJFWSA-N	0	0	340.426	0.922	40	30		ECEBRN
C#CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1NC(C)=O	ZINC000245189438	436760848	/nfs/dbraw/zinc/76/08/48/436760848.db2.gz	IBLGKSKAZKNPNR-GQLSEVEHSA-N	0	0	347.367	0.341	40	30		ECEBRN
N#Cc1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCN(CCO)CC1	ZINC000256046331	436855631	/nfs/dbraw/zinc/85/56/31/436855631.db2.gz	FHTAWDTYIMJGKS-UHFFFAOYSA-N	0	0	343.347	0.161	40	30		ECEBRN
C=CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)Cc1cc(C)no1	ZINC000330125127	437457615	/nfs/dbraw/zinc/45/76/15/437457615.db2.gz	IHAVEKNVQNLXAY-LLVKDONJSA-N	0	0	334.419	0.488	40	30		ECEBRN
CN([C@]1(C)CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	ZINC000575420802	438748795	/nfs/dbraw/zinc/74/87/95/438748795.db2.gz	DWCQOMNKEPWHSE-CYBMUJFWSA-N	0	0	328.415	0.756	40	30		ECEBRN
CN(C)C(=O)[C@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C	ZINC000585094414	439627062	/nfs/dbraw/zinc/62/70/62/439627062.db2.gz	HFNRXYLZNQATBQ-OAHLLOKOSA-N	0	0	342.399	0.172	40	30		ECEBRN
N=C(N/N=C/c1ccc(O)cc1O)c1nc2ccccc2[n+]([O-])c1N	ZINC000035183062	213013614	/nfs/dbraw/zinc/01/36/14/213013614.db2.gz	WWDMPSJWHUDFLV-UFWORHAWSA-N	0	0	338.327	0.811	40	30		ECEBRN
C=CCn1c(=O)c2c(nc(-n3nc(C)c(C)c3C)n2C)n(C)c1=O	ZINC000012518018	211396295	/nfs/dbraw/zinc/39/62/95/211396295.db2.gz	MUZBYQSDERNJON-UHFFFAOYSA-N	0	0	328.376	0.731	40	30		ECEBRN
CCOC(=O)C([N+]#N)=C([O-])Nc1nn2nnnc2c2ccccc21	ZINC000005835475	435995158	/nfs/dbraw/zinc/99/51/58/435995158.db2.gz	ATZISFOTIRQALD-UHFFFAOYSA-N	0	0	326.276	0.494	40	30		ECEBRN
COc1cc(/C=C2/C(=O)N/C(=N\C(C)=O)N2C)ccc1OC(C)=O	ZINC000005602227	435992063	/nfs/dbraw/zinc/99/20/63/435992063.db2.gz	SZPUPKORCAXFCG-GHXNOFRVSA-N	0	0	331.328	0.926	40	30		ECEBRN
NC(N)=NS(=O)(=O)c1ccc(N=C2c3ccccc3NC2=O)cc1	ZINC000016951320	436097544	/nfs/dbraw/zinc/09/75/44/436097544.db2.gz	AGEWXEAIWPZUQD-UHFFFAOYSA-N	0	0	343.368	0.722	40	30		ECEBRN
COc1cc(Br)cc(CN=Nc2nncn2N)c1O	ZINC000408719475	438583277	/nfs/dbraw/zinc/58/32/77/438583277.db2.gz	MPQKXDJKGKXVDK-YIXHJXPBSA-N	0	0	327.142	0.915	40	30		ECEBRN
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12	ZINC000409297241	438583840	/nfs/dbraw/zinc/58/38/40/438583840.db2.gz	SSFHFZWMHDQLCB-BASYENTBSA-N	0	0	338.319	0.934	40	30		ECEBRN
CC1(C)O[C@H]2[C@H](O1)O[C@@H]1COC(C)(C)O[C@H]1[C@@H]2OS(C)(=O)=O	ZINC000004743465	435980610	/nfs/dbraw/zinc/98/06/10/435980610.db2.gz	UHZZXPYCKOLSQX-NZFPMDFQSA-N	0	0	338.378	0.359	40	30		ECEBRN
CC(=O)OCC1=C(COC(C)=O)C(=O)c2c(O)ccc(O)c2C1=O	ZINC000005664344	435991888	/nfs/dbraw/zinc/99/18/88/435991888.db2.gz	YJXJGPBESUIAMQ-UHFFFAOYSA-N	0	0	334.280	0.900	40	30		ECEBRN
CCOC(=O)C(/C=N\c1ccc(S(N)(=O)=O)cc1)C(=O)OCC	ZINC000018097549	436103003	/nfs/dbraw/zinc/10/30/03/436103003.db2.gz	AVWFYWCHXPAPRA-SXGWCWSVSA-N	0	0	342.373	0.779	40	30		ECEBRN
COC1=C(C)C(=O)c2c(c(COC(N)=O)c3n2C[C@@H]2[C@H]3N2C)C1=O	ZINC000029485622	436202025	/nfs/dbraw/zinc/20/20/25/436202025.db2.gz	FSJQMPDKDHPEJH-UWTBFGABSA-N	0	0	331.328	0.752	40	30	in-vitro	ECEBRN
C=CC[N@@H+]1C[C@@H]2CN(Cc3cnn(C)c3)CCN2C[C@H](C(=O)[O-])C1	ZINC000096100482	436512584	/nfs/dbraw/zinc/51/25/84/436512584.db2.gz	KFSWPMUZUDMSBP-HZPDHXFCSA-N	0	0	333.436	0.109	40	30		ECEBRN
C#CCO[C@@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@@H](O)[C@@H]1NC(C)=O	ZINC000245189437	436761066	/nfs/dbraw/zinc/76/10/66/436761066.db2.gz	IBLGKSKAZKNPNR-CMURFVSUSA-N	0	0	347.367	0.341	40	30		ECEBRN
N#Cc1nn(-c2ccc([N+](=O)[O-])cc2)nc1N1CCN(CCO)CC1	ZINC000256049361	436855703	/nfs/dbraw/zinc/85/57/03/436855703.db2.gz	ZNIVUHXJDNYDJO-UHFFFAOYSA-N	0	0	343.347	0.161	40	30		ECEBRN
C=CCNC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1	ZINC000408588490	438582830	/nfs/dbraw/zinc/58/28/30/438582830.db2.gz	GKTBVXSTVMICPP-UHFFFAOYSA-N	0	0	328.390	0.292	40	30		ECEBRN
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12	ZINC000409279800	438583294	/nfs/dbraw/zinc/58/32/94/438583294.db2.gz	ILGYHNCOWKMVSC-ZXFNITATSA-N	0	0	338.319	0.934	40	30		ECEBRN
O=c1[nH]cnc2[nH]c(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)nc21	ZINC000035188442	213013575	/nfs/dbraw/zinc/01/35/75/213013575.db2.gz	CCKFRIHBVFELRP-XFQLMFQHSA-N	0	0	343.259	0.729	40	30		ECEBRN
CCOc1cccc2c(C)nc(NC3=NCN(CCO)CN3)nc12	ZINC000019330731	212016056	/nfs/dbraw/zinc/01/60/56/212016056.db2.gz	QNEFIPBCNYOSQM-UHFFFAOYSA-N	0	0	330.392	0.727	40	30		ECEBRN
C=CC[S@@](=O)C[C@@H](O)C[N@@H+]1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000004026943	435976482	/nfs/dbraw/zinc/97/64/82/435976482.db2.gz	LWKOLMADZLFMAF-QNVFKOKPSA-N	0	0	336.457	0.563	40	30		ECEBRN
COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000000286141	435953779	/nfs/dbraw/zinc/95/37/79/435953779.db2.gz	KCDUIMZNSHGACT-AWEZNQCLSA-N	0	0	347.323	0.931	40	30		ECEBRN
CC1=NN(c2ccccc2)C(=O)/C1=C\N/N=C(\N)c1nonc1N	ZINC000016160625	436087450	/nfs/dbraw/zinc/08/74/50/436087450.db2.gz	DOLUOMPINKMRQR-YFHOEESVSA-N	0	0	326.320	0.168	40	30		ECEBRN
Cc1nnc(N=NCc2ccccc2I)n1N	ZINC000408972827	438583674	/nfs/dbraw/zinc/58/36/74/438583674.db2.gz	FYKDDGHFNFYONM-MLPAPPSSSA-N	0	0	342.144	1.351	40	30		ECEBRN
C[N+](C)=c1ccn(S(=O)(=O)[N-]C(=O)OCc2ccccc2)cc1	ZINC000019045979	525356996	/nfs/dbraw/zinc/35/69/96/525356996.db2.gz	IKIAGQYVHNBFEH-UHFFFAOYSA-O	0	0	336.393	0.744	40	30		ECEBRN
CC(C)(C)OC(=O)NCCCC[C@H](N)C(=O)ON1C(=O)CCC1=O	ZINC000002567658	435967454	/nfs/dbraw/zinc/96/74/54/435967454.db2.gz	FJUZFSSVHZMNMG-JTQLQIEISA-N	0	0	343.380	0.616	40	30		ECEBRN
Cn1c(/N=C\c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000017301617	436099391	/nfs/dbraw/zinc/09/93/91/436099391.db2.gz	BWHXDOVVNGGMNJ-PXNMLYILSA-N	0	0	342.315	0.630	40	30		ECEBRN
Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	ZINC000031638480	436232111	/nfs/dbraw/zinc/23/21/11/436232111.db2.gz	PKANYMRYFPNEHA-MFOYZWKCSA-N	0	0	326.360	0.725	40	30		ECEBRN
CS(=O)(=O)N[C@@H]1CN(C(=O)c2ccc(C#N)cc2)[C@@H]2CCCO[C@H]12	ZINC000096185891	436520026	/nfs/dbraw/zinc/52/00/26/436520026.db2.gz	PFLXMWXATYRRHN-RBSFLKMASA-N	0	0	349.412	0.479	40	30		ECEBRN
CC(=O)Nc1ccc(S(=O)(=O)NNC(C)=C2CCOC2=O)cc1	ZINC000004683682	210246530	/nfs/dbraw/zinc/24/65/30/210246530.db2.gz	YHOQIKKFTVFVOM-BPKVKKHESA-N	0	0	339.373	0.862	40	30		ECEBRN
Cc1nn(CCC(=O)N[C@H](C#N)C(N)=O)c(C)c1Br	ZINC000036614399	213103119	/nfs/dbraw/zinc/10/31/19/213103119.db2.gz	KUNATPWNDFVKBT-MRVPVSSYSA-N	0	0	328.170	0.146	40	30		ECEBRN
CS(=O)(=O)N[C@@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H]2CCCO[C@H]12	ZINC000096064558	295536587	/nfs/dbraw/zinc/53/65/87/295536587.db2.gz	NDLJBDJWYWAGJT-RBSFLKMASA-N	0	0	349.412	0.479	40	30		ECEBRN
COC(=O)C1=Nc2nnnn2[C@@H](c2ccc(O)c(OC)c2)C1C(C)=O	ZINC000006186094	435998039	/nfs/dbraw/zinc/99/80/39/435998039.db2.gz	OUFWQAUZHURCCJ-ZDUSSCGKSA-N	0	0	345.315	0.418	40	30		ECEBRN
CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	ZINC000007216539	436008725	/nfs/dbraw/zinc/00/87/25/436008725.db2.gz	YWCVLSMOXBQERW-LBPRGKRZSA-N	0	0	328.415	0.756	40	30		ECEBRN
N=C(N/N=C/c1ccc([N+](=O)[O-])o1)c1nc2ccccc2[n+]([O-])c1N	ZINC000016545150	436092683	/nfs/dbraw/zinc/09/26/83/436092683.db2.gz	VTVHMVDEAJJPOS-REZTVBANSA-N	0	0	341.287	0.901	40	30		ECEBRN
CCN1C(=O)[C@@H]2[C@@H](C1=O)[C@H]1O[C@@H]2[C@@H]2ON=C(c3ccc(C#N)cc3)[C@H]21	ZINC000195529315	436694029	/nfs/dbraw/zinc/69/40/29/436694029.db2.gz	YRDYEXLCOMUXMQ-OTPSAZKQSA-N	0	0	337.335	0.679	40	30		ECEBRN
Cc1ccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)c(C)c1	ZINC000256046874	436855280	/nfs/dbraw/zinc/85/52/80/436855280.db2.gz	IPGHEUKMLAQMKS-UHFFFAOYSA-N	0	0	326.404	0.870	40	30		ECEBRN
C=CC[N@@H+]1C[C@@H]2CN(Cc3cnn(C)c3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000306131479	437168480	/nfs/dbraw/zinc/16/84/80/437168480.db2.gz	KFSWPMUZUDMSBP-JKSUJKDBSA-N	0	0	333.436	0.109	40	30		ECEBRN
COc1cc(CN=Nc2nncn2N)cc(Br)c1O	ZINC000408720429	438583409	/nfs/dbraw/zinc/58/34/09/438583409.db2.gz	OMOFGHQCDPLISU-YIXHJXPBSA-N	0	0	327.142	0.915	40	30		ECEBRN
COc1ccc([C@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)cc1OC	ZINC000055220693	525435627	/nfs/dbraw/zinc/43/56/27/525435627.db2.gz	QYCLOXBFDRXWNW-NUEKZKHPSA-N	0	0	340.339	0.892	40	30		ECEBRN
CC(=O)C1=C(O)C(=O)N(CCN2CCOCC2)[C@@H]1c1cccnc1	ZINC000004993175	210353321	/nfs/dbraw/zinc/35/33/21/210353321.db2.gz	BRHCZHBZANJODT-OAHLLOKOSA-N	0	0	331.372	0.698	40	30		ECEBRN
COc1c(OC(C)=O)ccc(C=NNC(N)=N[N+](=O)[O-])c1[N+](=O)[O-]	ZINC000408718356	254764661	/nfs/dbraw/zinc/76/46/61/254764661.db2.gz	UASQTEFRQGPHJX-ACAGNQJTSA-N	0	0	340.252	0.168	40	30		ECEBRN
CC(=O)N[C@@H]1[C@H]2O[C@H]2[C@H](COC(C)=O)O[C@@H]1OCc1ccccc1	ZINC000004570192	435981390	/nfs/dbraw/zinc/98/13/90/435981390.db2.gz	IWGYBQVSFIXCCV-NNXHMXCWSA-N	0	0	335.356	0.763	40	30		ECEBRN
CCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000008687090	436029861	/nfs/dbraw/zinc/02/98/61/436029861.db2.gz	CTRCWYGGVOETGG-ZOFXXKQRSA-N	0	0	347.452	0.697	40	30		ECEBRN
CS(=O)(=O)NCc1cn2c(n1)CN(Cc1cccc(C#N)c1)CC2	ZINC000096197401	436521858	/nfs/dbraw/zinc/52/18/58/436521858.db2.gz	CBEYBNVDVXXATI-UHFFFAOYSA-N	0	0	345.428	0.820	40	30		ECEBRN
C=CCNC(=O)[C@H](C)NS(=O)(=O)c1ccc(OC)c(OC)c1	ZINC000107747404	436614211	/nfs/dbraw/zinc/61/42/11/436614211.db2.gz	GQUPILXJSACTMA-JTQLQIEISA-N	0	0	328.390	0.673	40	30		ECEBRN
NC(=O)COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1	ZINC000409354966	438583869	/nfs/dbraw/zinc/58/38/69/438583869.db2.gz	AXYTUYFKYXILHB-UHFFFAOYSA-N	0	0	338.323	0.848	40	30		ECEBRN
C=CCSc1ncnc2c1c(C#N)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000004972464	210344964	/nfs/dbraw/zinc/34/49/64/210344964.db2.gz	URJJUDXRAIGFMN-LIBKGXAOSA-N	0	0	348.384	0.193	40	30		ECEBRN
CC(=O)O[C@H](C)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](C#N)OC(C)=O	ZINC000004577982	278221525	/nfs/dbraw/zinc/22/15/25/278221525.db2.gz	MMUJVSPMJDQIMU-HTXXDJJVSA-N	0	0	329.305	0.257	40	30		ECEBRN
C[C@H]1CO[C@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccc5c(c4)OCO5)[C@]32C#N)O1	ZINC000019933435	300369323	/nfs/dbraw/zinc/36/93/23/300369323.db2.gz	MEADOLBGZCLPDE-XXFLZMBESA-N	0	0	338.323	0.992	40	30		ECEBRN
C=CCN1CCN(C)C2(CCN(C(=O)C3CCOCC3)CC2)C1=O	ZINC000096050076	436507022	/nfs/dbraw/zinc/50/70/22/436507022.db2.gz	JZTKJTGFXAQBSY-UHFFFAOYSA-N	0	0	335.448	0.734	40	30		ECEBRN
CC(=O)NCC(=O)N1CCC2(CC1)c1ccccc1N(CC#N)C2=O	ZINC000096241409	436525905	/nfs/dbraw/zinc/52/59/05/436525905.db2.gz	WALWRTNCUQHGKL-UHFFFAOYSA-N	0	0	340.383	0.553	40	30		ECEBRN
C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)[C@H]1CCCO1)C2	ZINC000248019968	436799632	/nfs/dbraw/zinc/79/96/32/436799632.db2.gz	UGCOMHNOHFFIHD-QAPCUYQASA-N	0	0	335.448	0.875	40	30		ECEBRN
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000248237946	436801424	/nfs/dbraw/zinc/80/14/24/436801424.db2.gz	CTRCWYGGVOETGG-JSRQGNBESA-N	0	0	347.452	0.697	40	30		ECEBRN
C=CCNC(=O)CN(c1ccc2c(c1)OCCO2)S(=O)(=O)CC	ZINC000408705483	254764372	/nfs/dbraw/zinc/76/43/72/254764372.db2.gz	GUWHEOYKAGEUTQ-UHFFFAOYSA-N	0	0	340.401	0.916	40	30		ECEBRN
NC(=O)c1ccc(NN=C(C(N)=S)C(=O)N2CCCCC2)cc1	ZINC000008513634	436027988	/nfs/dbraw/zinc/02/79/88/436027988.db2.gz	MWYLSJHPOKXPGX-XDHOZWIPSA-N	0	0	333.417	0.852	40	30		ECEBRN
COc1nc(N=NC(C)c2nonc2C)nc(N2CCOCC2)n1	ZINC000013477985	436061984	/nfs/dbraw/zinc/06/19/84/436061984.db2.gz	IJUOTAGQXOJOSQ-IUXPMGMMSA-N	0	0	334.340	0.244	40	30		ECEBRN
C[N-]C(=S)[NH+]=C(NCCc1c[nH]cn1)Nc1nc(C)cc(C)n1	ZINC000014730371	436072070	/nfs/dbraw/zinc/07/20/70/436072070.db2.gz	FLDANOFSNKASHF-UHFFFAOYSA-N	0	0	332.437	0.921	40	30		ECEBRN
C=CCNC(=O)[C@@H](C)NS(=O)(=O)c1ccc(OC)c(OC)c1	ZINC000107747407	436614489	/nfs/dbraw/zinc/61/44/89/436614489.db2.gz	GQUPILXJSACTMA-SNVBAGLBSA-N	0	0	328.390	0.673	40	30		ECEBRN
Cc1ccc(C)c(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)c1	ZINC000256047135	436855821	/nfs/dbraw/zinc/85/58/21/436855821.db2.gz	KQQGUHOJIZRDCT-UHFFFAOYSA-N	0	0	326.404	0.870	40	30		ECEBRN
C#CCO[C@@H]1O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NC(C)=O	ZINC000072932923	216329962	/nfs/dbraw/zinc/32/99/62/216329962.db2.gz	IBLGKSKAZKNPNR-SISKNIMQSA-N	0	0	347.367	0.341	40	30		ECEBRN
NC(=N[N+](=O)[O-])NN=Cc1cc(Br)ccc1OCCO	ZINC000408719003	254764503	/nfs/dbraw/zinc/76/45/03/254764503.db2.gz	FFCMAGLAUGZTHJ-AWNIVKPZSA-N	0	0	346.141	0.460	40	30		ECEBRN
CC1(C)OC[C@@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(C)(=O)=O)O1	ZINC000004428803	281415700	/nfs/dbraw/zinc/41/57/00/281415700.db2.gz	CLCAOXSGSHWACR-MFDAYCCISA-N	0	0	338.378	0.359	40	30		ECEBRN
COc1cc(C=NNc2nc3c([nH]2)n(C)c(=O)n(C)c3=O)ccc1O	ZINC000017002423	436097642	/nfs/dbraw/zinc/09/76/42/436097642.db2.gz	GKAMDGKJSPGMOZ-FRKPEAEDSA-N	0	0	344.331	0.121	40	30		ECEBRN
CC(C)(CO)N1CNC(=NS(=O)(=O)c2ccc(Cl)cc2)NC1	ZINC000030874904	436223494	/nfs/dbraw/zinc/22/34/94/436223494.db2.gz	VFQCIDJWLJNIDB-UHFFFAOYSA-N	0	0	346.840	0.565	40	30		ECEBRN
CCOc1ccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)cc1	ZINC000256047893	436855330	/nfs/dbraw/zinc/85/53/30/436855330.db2.gz	PFLUNBZAQQECEL-UHFFFAOYSA-N	0	0	342.403	0.652	40	30		ECEBRN
COc1ccc(N=NC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])cc1	ZINC000255965760	545946406	/nfs/dbraw/zinc/94/64/06/545946406.db2.gz	BVQRRDSDWHYCHI-NSHDSACASA-N	0	0	336.352	0.995	40	30		ECEBRN
C=CCN1/C(=N/C(=O)[C@H]2CCCO2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000105348162	219490718	/nfs/dbraw/zinc/49/07/18/219490718.db2.gz	TWCWBTLUPYOWKA-NOYFGTOUSA-N	0	0	330.431	0.448	40	30		ECEBRN
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	ZINC000218128239	241299691	/nfs/dbraw/zinc/29/96/91/241299691.db2.gz	HUZYOICKNYJZPZ-IPYPFGDCSA-N	0	0	337.353	0.999	40	30		ECEBRN
CCOC(=O)CN1c2ccccc2C2(C1=O)C(C#N)(C#N)C2(C#N)C#N	ZINC000004776666	276430950	/nfs/dbraw/zinc/43/09/50/276430950.db2.gz	QGTUNQSCIDXYCO-UHFFFAOYSA-N	0	0	345.318	0.915	40	30		ECEBRN
CN1CCN(CC#N)C(=O)C12CCN(C(=O)C1CCOCC1)CC2	ZINC000096050099	290038388	/nfs/dbraw/zinc/03/83/88/290038388.db2.gz	NBKJQWSLPDTCOX-UHFFFAOYSA-N	0	0	334.420	0.072	40	30		ECEBRN
COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccc(O)c(OC)c1	ZINC000000891633	435957812	/nfs/dbraw/zinc/95/78/12/435957812.db2.gz	CGGPOPLRSBQLEK-AWEZNQCLSA-N	0	0	335.312	0.858	40	30		ECEBRN
CCn1c(=O)/c(=C/c2ccc(Cl)cc2)s/c1=C(\C#N)C(N)=O	ZINC000033410175	436253189	/nfs/dbraw/zinc/25/31/89/436253189.db2.gz	YXBJSUMXJNDSLQ-YMIXCSKESA-N	0	0	333.800	0.571	40	30		ECEBRN
C=CCO[C@@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@H]12	ZINC000096042363	436505230	/nfs/dbraw/zinc/50/52/30/436505230.db2.gz	OGIUMVJJLHOJBE-BZPMIXESSA-N	0	0	327.406	0.543	40	30		ECEBRN
C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)[C@H]1CCCO1)C2	ZINC000248019965	436799538	/nfs/dbraw/zinc/79/95/38/436799538.db2.gz	UGCOMHNOHFFIHD-CRAIPNDOSA-N	0	0	335.448	0.875	40	30		ECEBRN
CCOCC(=O)N1Cc2ccnn2C[C@H](Oc2ccc(C#N)cn2)C1	ZINC000248341726	436802695	/nfs/dbraw/zinc/80/26/95/436802695.db2.gz	ZPGBTHGYTVGNJN-OAHLLOKOSA-N	0	0	341.371	0.976	40	30		ECEBRN
COc1ccc([C@H]2[C@]3(C#N)C(N)=NC4(OCCO4)[C@]23C#N)c(OC)c1	ZINC000055220685	525435454	/nfs/dbraw/zinc/43/54/54/525435454.db2.gz	RABNCHVJFDEXSF-NUEKZKHPSA-N	0	0	340.339	0.892	40	30		ECEBRN
C/C(=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc[n+]([O-])n1	ZINC000005892520	545655117	/nfs/dbraw/zinc/65/51/17/545655117.db2.gz	YYCPWJDTMANMDX-LCYFTJDESA-N	0	0	337.317	0.326	40	30		ECEBRN
CCCCN1CNC(=NS(=O)(=O)c2ccc(OC)cc2)NC1	ZINC000040387081	213296008	/nfs/dbraw/zinc/29/60/08/213296008.db2.gz	QGNYWWJZFHAXGB-UHFFFAOYSA-N	0	0	326.422	0.950	40	30		ECEBRN
C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)[C@@H]1CCCO1)C2	ZINC000096229639	218706281	/nfs/dbraw/zinc/70/62/81/218706281.db2.gz	UGCOMHNOHFFIHD-MAUKXSAKSA-N	0	0	335.448	0.875	40	30		ECEBRN
C#CCNC(=O)[C@@H]1CCCN1[C@@H](C(=O)NC)c1ccc(OC)cc1	ZINC000096113010	275384126	/nfs/dbraw/zinc/38/41/26/275384126.db2.gz	OSPKLQQDUNFCNH-JKSUJKDBSA-N	0	0	329.400	0.696	40	30	biogenic,in-vitro	ECEBRN
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12	ZINC000006296234	435997402	/nfs/dbraw/zinc/99/74/02/435997402.db2.gz	ILGYHNCOWKMVSC-ATNYBXOESA-N	0	0	338.319	0.934	40	30		ECEBRN
C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cn(C)cn1	ZINC000096041522	436504331	/nfs/dbraw/zinc/50/43/31/436504331.db2.gz	OVTNMDAUHRDVPH-OUCADQQQSA-N	0	0	327.406	0.543	40	30		ECEBRN
CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1ccncc1)CC2	ZINC000096050090	436506403	/nfs/dbraw/zinc/50/64/03/436506403.db2.gz	CKDDBHVZCFYQIU-UHFFFAOYSA-N	0	0	327.388	0.354	40	30		ECEBRN
C=CC[N@@H+]1C[C@H]2CN(Cc3cnn(C)c3)CCN2C[C@H](C(=O)[O-])C1	ZINC000107845527	436614818	/nfs/dbraw/zinc/61/48/18/436614818.db2.gz	KFSWPMUZUDMSBP-CVEARBPZSA-N	0	0	333.436	0.109	40	30		ECEBRN
N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCN(CCO)CC1	ZINC000256047973	436855794	/nfs/dbraw/zinc/85/57/94/436855794.db2.gz	PTFZASSWNSKCIQ-UHFFFAOYSA-N	0	0	343.347	0.161	40	30		ECEBRN
CCCCCCCCCC(=O)N(C)C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000071788549	519975819	/nfs/dbraw/zinc/97/58/19/519975819.db2.gz	UMWKZHPREXJQGR-XOSAIJSUSA-N	0	0	349.468	0.021	40	30		ECEBRN
C#CCO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](O)[C@@H]1NC(C)=O	ZINC000072932921	216329894	/nfs/dbraw/zinc/32/98/94/216329894.db2.gz	IBLGKSKAZKNPNR-PVWHLQNVSA-N	0	0	347.367	0.341	40	30		ECEBRN
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12	ZINC000409297243	254764501	/nfs/dbraw/zinc/76/45/01/254764501.db2.gz	SSFHFZWMHDQLCB-ZXFNITATSA-N	0	0	338.319	0.934	40	30		ECEBRN
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@H]1NC(C)=O	ZINC000070670170	435988742	/nfs/dbraw/zinc/98/87/42/435988742.db2.gz	JXLKQDFJNOXCNT-UYJHQMFVSA-N	0	0	333.425	0.307	40	30		ECEBRN
CCN1CCNC(=O)C12CCN(C(=O)c1cccc(C#N)c1)CC2	ZINC000096230160	436526486	/nfs/dbraw/zinc/52/64/86/436526486.db2.gz	XFZMKTRDRXVBGN-UHFFFAOYSA-N	0	0	326.400	0.985	40	30		ECEBRN
Cc1cc(=O)[n-]c(NC(=[NH2+])N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)n1	ZINC000137938505	436660047	/nfs/dbraw/zinc/66/00/47/436660047.db2.gz	WRJPIAXFOGOTML-NWDGAFQWSA-N	0	0	340.387	0.306	40	30		ECEBRN
N#CC(Br)(Br)C(=O)c1nc(N)nc(N)n1	ZINC000001574795	209761059	/nfs/dbraw/zinc/76/10/59/209761059.db2.gz	KBYKDXUHWLETKW-UHFFFAOYSA-N	0	0	335.947	0.228	40	30		ECEBRN
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@H]12	ZINC000409279798	254764814	/nfs/dbraw/zinc/76/48/14/254764814.db2.gz	ILGYHNCOWKMVSC-LDDOYCOJSA-N	0	0	338.319	0.934	40	30		ECEBRN
NS(=O)(=O)c1ccc(NC(=S)NCCc2c[nH]cn2)cc1	ZINC000006622514	435999695	/nfs/dbraw/zinc/99/96/95/435999695.db2.gz	RJDIAVCIEGETQB-UHFFFAOYSA-N	0	0	325.419	0.998	40	30		ECEBRN
O=c1[nH]cnc2[nH]c(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)nc21	ZINC000016383145	436090489	/nfs/dbraw/zinc/09/04/89/436090489.db2.gz	CCKFRIHBVFELRP-UHFFFAOYSA-N	0	0	343.259	0.729	40	30		ECEBRN
Nc1nnnn1/N=C/c1ccc(-c2ccc(S(N)(=O)=O)cc2)o1	ZINC000016429486	436093364	/nfs/dbraw/zinc/09/33/64/436093364.db2.gz	DHDVZYXPRMMYSS-VIZOYTHASA-N	0	0	333.333	0.045	40	30		ECEBRN
C=CC[N@H+]1C[C@H]2CN(C(=O)c3ccc[nH]3)CCN2C[C@H](C(=O)[O-])C1	ZINC000096064141	436508547	/nfs/dbraw/zinc/50/85/47/436508547.db2.gz	NLEKIOKHMUYMHB-KGLIPLIRSA-N	0	0	332.404	0.344	40	30		ECEBRN
C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)c1cnccn1)C2	ZINC000096076963	436509951	/nfs/dbraw/zinc/50/99/51/436509951.db2.gz	BPQIQGUJAKSSMS-SFHVURJKSA-N	0	0	343.431	0.800	40	30		ECEBRN
Cc1ccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)cc1C	ZINC000256045869	436855914	/nfs/dbraw/zinc/85/59/14/436855914.db2.gz	BKKGHMIMXRBTBY-UHFFFAOYSA-N	0	0	326.404	0.870	40	30		ECEBRN
COC(=O)CC/C(=N\NS(=O)(=O)c1ccc(C)cc1)C(=O)OC	ZINC000016310043	211895012	/nfs/dbraw/zinc/89/50/12/211895012.db2.gz	HMTSLYFKWNXOSL-NTCAYCPXSA-N	0	0	342.373	0.756	40	30		ECEBRN
CC(=O)N[C@H]1[C@H]2O[C@H]2[C@H](COC(C)=O)O[C@@H]1OCc1ccccc1	ZINC000004570206	254483978	/nfs/dbraw/zinc/48/39/78/254483978.db2.gz	IWGYBQVSFIXCCV-VIQHNZTISA-N	0	0	335.356	0.763	40	30		ECEBRN
O=C(Cn1cc(/C=N/n2cnnc2)c2ccccc21)N1CCOCC1	ZINC000408962251	254764715	/nfs/dbraw/zinc/76/47/15/254764715.db2.gz	RJFLKQVKNKXMMF-AWQFTUOYSA-N	0	0	338.371	0.974	40	30		ECEBRN
NC(=O)COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1	ZINC000409355633	254764970	/nfs/dbraw/zinc/76/49/70/254764970.db2.gz	CWCPKFNPLPSRCX-UHFFFAOYSA-N	0	0	338.323	0.848	40	30		ECEBRN
CS(=O)(=O)OC[C@@H]1[C@H]2C=C[C@H]([C@H]3C=C[C@@H]32)[C@@H]1COS(C)(=O)=O	ZINC000104284918	295541951	/nfs/dbraw/zinc/54/19/51/295541951.db2.gz	UGHUHIYFXSJKFT-QQKNPXLJSA-N	0	0	348.442	0.789	40	30		ECEBRN
CCO/C=N/n1c(=O)c2ccccc2nc1C(=O)NCCCOC	ZINC000001584899	435957863	/nfs/dbraw/zinc/95/78/63/435957863.db2.gz	MYAFOHQTOSXTDV-WOJGMQOQSA-N	0	0	332.360	0.991	40	30		ECEBRN
CS(=O)(=O)O[C@@H]1CN(Cc2ccccc2)C[C@H]1OS(C)(=O)=O	ZINC000100019709	219088483	/nfs/dbraw/zinc/08/84/83/219088483.db2.gz	XABHJMSICWHIOS-CHWSQXEVSA-N	0	0	349.430	0.192	40	30		ECEBRN
Cn1c(N=NCc2ccccc2O)nc2c1c(=O)n(C)c(=O)n2C	ZINC000103539600	219313118	/nfs/dbraw/zinc/31/31/18/219313118.db2.gz	ITVKVMVWIJENNI-PXNMLYILSA-N	0	0	328.332	0.122	40	30		ECEBRN
CC(=O)O/C=C/C=C/C=N\c1nc2c(c(=O)n(C)c(=O)n2C)n1C	ZINC000104197217	219359289	/nfs/dbraw/zinc/35/92/89/219359289.db2.gz	JXQDVNCQCOVYBG-XQCXGSQSSA-N	0	0	331.332	0.306	40	30		ECEBRN
C=CCN1CCN(C(C)C)C(=O)[C@]12CCN(C(=O)c1cnccn1)C2	ZINC000096076964	218576370	/nfs/dbraw/zinc/57/63/70/218576370.db2.gz	BPQIQGUJAKSSMS-GOSISDBHSA-N	0	0	343.431	0.800	40	30		ECEBRN
O=C(OC[C@@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2O[C@@H]21)c1ccccc1	ZINC000004901369	210315412	/nfs/dbraw/zinc/31/54/12/210315412.db2.gz	WKMZPURUSZTWHP-IGHBBLSQSA-N	0	0	330.296	0.058	40	30		ECEBRN
C=CCNC(=S)NCCN1CCN(C(=S)NCC=C)CC1	ZINC000005426476	435989513	/nfs/dbraw/zinc/98/95/13/435989513.db2.gz	ONNJEMARVURGPF-UHFFFAOYSA-N	0	0	327.523	0.315	40	30		ECEBRN
CO/N=C(\c1nonc1N)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1	ZINC000008666166	436030803	/nfs/dbraw/zinc/03/08/03/436030803.db2.gz	YHCKWXPMSRPEKF-NBVRZTHBSA-N	0	0	347.335	0.690	40	30		ECEBRN
C=CCN1CCC2(CCN(S(=O)(=O)c3cn(C)cn3)CC2)C1=O	ZINC000096157795	436517966	/nfs/dbraw/zinc/51/79/66/436517966.db2.gz	LYKFJNAOFJYTEC-UHFFFAOYSA-N	0	0	338.433	0.609	40	30		ECEBRN
C=CCN1CCN(C)C2(CCN(S(=O)(=O)C3CC3)CC2)C1=O	ZINC000096050074	436507305	/nfs/dbraw/zinc/50/73/05/436507305.db2.gz	FVGWTMFWRFILFD-UHFFFAOYSA-N	0	0	327.450	0.273	40	30		ECEBRN
N#Cc1c(N)n(-c2ccc(S(N)(=O)=O)cc2)nc1[C@H]1CCCO1	ZINC000096311224	436530663	/nfs/dbraw/zinc/53/06/63/436530663.db2.gz	OKWAFFUMXLATIM-GFCCVEGCSA-N	0	0	333.373	0.825	40	30		ECEBRN
CS(=O)(=O)OC[C@H]1[C@H]2C=C[C@H]([C@H]3C=C[C@@H]32)[C@@H]1COS(C)(=O)=O	ZINC000104284922	436558551	/nfs/dbraw/zinc/55/85/51/436558551.db2.gz	UGHUHIYFXSJKFT-GAURVVSWSA-N	0	0	348.442	0.789	40	30		ECEBRN
C[C@H](NC(=O)CN1CCCCS1(=O)=O)C(=O)N1CCCCC1	ZINC000330247820	437474864	/nfs/dbraw/zinc/47/48/64/437474864.db2.gz	YZUCBPXWAXRZEO-LBPRGKRZSA-N	0	0	331.438	0.770	40	30		ECEBRN
COc1ccc(S(=O)(=O)N/N=C\c2cccc[n+]2[O-])cc1OC	ZINC000005459531	210468120	/nfs/dbraw/zinc/46/81/20/210468120.db2.gz	DKBAGGIUMQKJEB-GDNBJRDFSA-N	0	0	337.357	0.650	40	30		ECEBRN
Cn1c(N=NCc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000005322910	435986451	/nfs/dbraw/zinc/98/64/51/435986451.db2.gz	HIJBFRTXSQGPBK-CAOOACKPSA-N	0	0	330.323	0.556	40	30		ECEBRN
C/C(=N\N=C\c1ccc(O)cc1O)c1nnn(-c2nonc2N)c1C	ZINC000008442585	436029312	/nfs/dbraw/zinc/02/93/12/436029312.db2.gz	IMBPHUZPTADYRP-KGMKFKQSSA-N	0	0	342.319	0.795	40	30		ECEBRN
C=CCN(CO)C(=S)N1CCN(C(=S)N(CO)CC=C)CC1	ZINC000000097101	537693997	/nfs/dbraw/zinc/69/39/97/537693997.db2.gz	APEANNSMOOHDNV-UHFFFAOYSA-N	0	0	344.506	0.049	40	30		ECEBRN
COc1ccc(N=NC(=O)N[C@H](CCCNC(N)=[NH2+])C(=O)[O-])cc1	ZINC000255965759	545946234	/nfs/dbraw/zinc/94/62/34/545946234.db2.gz	BVQRRDSDWHYCHI-LLVKDONJSA-N	0	0	336.352	0.995	40	30		ECEBRN
CN1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101318972	219121945	/nfs/dbraw/zinc/12/19/45/219121945.db2.gz	JHSVQHYZRDAYIE-GHMKZFAXSA-N	0	0	340.426	0.792	40	30		ECEBRN
CC(=O)c1ccc(NN=C(C(N)=S)C(=O)N2CCOCC2)cc1	ZINC000006905826	210740077	/nfs/dbraw/zinc/74/00/77/210740077.db2.gz	ZQFCGWINWVWUIR-QGOAFFKASA-N	0	0	334.401	0.802	40	30		ECEBRN
CCOC(=O)C1(C#N)C(C#N)(C(=O)OCC)C1(C#N)C(=O)OCC	ZINC000003147473	435971001	/nfs/dbraw/zinc/97/10/01/435971001.db2.gz	YJSOMJXCBUTVQA-UHFFFAOYSA-N	0	0	333.300	0.219	40	30		ECEBRN
COC(=O)C1=Nc2nnnn2[C@H](c2ccc(O)c(OC)c2)C1C(C)=O	ZINC000006186093	435997204	/nfs/dbraw/zinc/99/72/04/435997204.db2.gz	OUFWQAUZHURCCJ-CYBMUJFWSA-N	0	0	345.315	0.418	40	30		ECEBRN
CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3cccc(C#N)c3)C[C@@H]21	ZINC000108528637	436619075	/nfs/dbraw/zinc/61/90/75/436619075.db2.gz	WYOGAEGNPFOFFH-GJZGRUSLSA-N	0	0	349.412	0.433	40	30		ECEBRN
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@H]1CCCO1	ZINC000408707437	438583516	/nfs/dbraw/zinc/58/35/16/438583516.db2.gz	AXIRMBYWWWWHQQ-GFCCVEGCSA-N	0	0	331.372	0.836	40	30		ECEBRN
N#CCc1c(C#N)c(N)nc(NCCCN2CCOCC2)c1C#N	ZINC000025757462	526481193	/nfs/dbraw/zinc/48/11/93/526481193.db2.gz	UMAQABSISLBDNX-UHFFFAOYSA-N	0	0	325.376	0.607	40	30		ECEBRN
COc1ccc(S(=O)(=O)N/N=C/c2cccc[n+]2[O-])cc1OC	ZINC000001579446	201512909	/nfs/dbraw/zinc/51/29/09/201512909.db2.gz	DKBAGGIUMQKJEB-XNTDXEJSSA-N	0	0	337.357	0.650	40	30		ECEBRN
CCn1c(N=NCc2ccncc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000071782635	203112916	/nfs/dbraw/zinc/11/29/16/203112916.db2.gz	NTGKKFBZNHSRIP-MFOYZWKCSA-N	0	0	327.348	0.295	40	30		ECEBRN
CC(=O)O[C@H](C#N)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](C)OC(C)=O	ZINC000004577967	435981695	/nfs/dbraw/zinc/98/16/95/435981695.db2.gz	MMUJVSPMJDQIMU-XSELYSSBSA-N	0	0	329.305	0.257	40	30		ECEBRN
COc1cccc(C[C@@H]2C(=O)N/C(=N\C(C)=O)N2C)c1OC(C)=O	ZINC000005602237	435992331	/nfs/dbraw/zinc/99/23/31/435992331.db2.gz	CFGQXVNKVHFFIC-GFCCVEGCSA-N	0	0	333.344	0.496	40	30		ECEBRN
CCc1ccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)cc1	ZINC000256048537	436855678	/nfs/dbraw/zinc/85/56/78/436855678.db2.gz	UFSULNSIQYKFCO-UHFFFAOYSA-N	0	0	326.404	0.816	40	30		ECEBRN
CS(=O)(=O)N1CCC(CNC(=O)NCC2=CCCOC2)CC1	ZINC000329411448	437364961	/nfs/dbraw/zinc/36/49/61/437364961.db2.gz	DGACUIQRLDARCE-UHFFFAOYSA-N	0	0	331.438	0.508	40	30		ECEBRN
C=CCc1c(COC)nc(N2CCN(C(=O)OCC)CC2)[nH]c1=O	ZINC000022448698	212297520	/nfs/dbraw/zinc/29/75/20/212297520.db2.gz	OFGWWCBNWNKAOO-UHFFFAOYSA-N	0	0	336.392	0.923	40	30		ECEBRN
CC1(C)OC[C@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(C)(=O)=O)O1	ZINC000004428800	281417539	/nfs/dbraw/zinc/41/75/39/281417539.db2.gz	CLCAOXSGSHWACR-NZFPMDFQSA-N	0	0	338.378	0.359	40	30		ECEBRN
COC(=O)[C@H](CS)NC(=O)CCNC(=O)OCc1ccccc1	ZINC000004773058	435980551	/nfs/dbraw/zinc/98/05/51/435980551.db2.gz	CHCLIKCRLWETNQ-LBPRGKRZSA-N	0	0	340.401	0.891	40	30		ECEBRN
CC(=O)Nc1ccc(S(=O)(=O)NNC(C)=C2CCOC2=O)cc1	ZINC000004683681	435981331	/nfs/dbraw/zinc/98/13/31/435981331.db2.gz	YHOQIKKFTVFVOM-WFSQQTBHSA-N	0	0	339.373	0.862	40	30		ECEBRN
C=CCNC(=S)N1[C@@H](CC(=O)OC)C(=O)N[C@H]2CCCC[C@@H]21	ZINC000016756323	436094692	/nfs/dbraw/zinc/09/46/92/436094692.db2.gz	IOJSIBHZBCRAPJ-SRVKXCTJSA-N	0	0	325.434	0.722	40	30		ECEBRN
CC(=O)O/C=C/C=C\C=N/c1nc2c(c(=O)n(C)c(=O)n2C)n1C	ZINC000017105756	436098712	/nfs/dbraw/zinc/09/87/12/436098712.db2.gz	JXQDVNCQCOVYBG-XMGWLHDXSA-N	0	0	331.332	0.306	40	30		ECEBRN
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	ZINC000056140003	436588083	/nfs/dbraw/zinc/58/80/83/436588083.db2.gz	IPCGROAGZCFGNA-ZDUSSCGKSA-N	0	0	340.426	0.922	40	30		ECEBRN
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@H]4OC(=O)[C@H]([C@H]4C)[C@@]3(C)C(=O)C[C@@H]12	ZINC000299817680	437113730	/nfs/dbraw/zinc/11/37/30/437113730.db2.gz	OGHYZHNTIINXEO-UAEXTWJBSA-N	0	0	348.395	0.646	40	30	biogenic,in-vitro	ECEBRN
COc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1OCC#N	ZINC000408909437	438583547	/nfs/dbraw/zinc/58/35/47/438583547.db2.gz	HCALRYSSJUUWGB-JXMROGBWSA-N	0	0	331.353	0.854	40	30		ECEBRN
NC(=O)COc1ccc(/C=N\c2ccc(S(N)(=O)=O)cc2)cc1	ZINC000408805778	438583613	/nfs/dbraw/zinc/58/36/13/438583613.db2.gz	HNRBYSSXFNNOJF-NVMNQCDNSA-N	0	0	333.369	0.949	40	30		ECEBRN
CCCCCCCNC(=O)OC[C@@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000033185480	202251988	/nfs/dbraw/zinc/25/19/88/202251988.db2.gz	XPIVOYOQXKNYHA-ZUWCUPBKSA-N	0	0	335.397	0.137	40	30		ECEBRN
C=CCNC(=O)[C@H]1C[C@@H](c2ccc(F)cc2)NS(=O)(=O)N1C	ZINC000012129796	211302290	/nfs/dbraw/zinc/30/22/90/211302290.db2.gz	RPNWMPVQGWWHLS-QWHCGFSZSA-N	0	0	327.381	0.708	40	30		ECEBRN
COC(=O)CC/C(=N\NS(=O)(=O)c1ccccc1)C(=O)OC	ZINC000016189759	436086960	/nfs/dbraw/zinc/08/69/60/436086960.db2.gz	MBFNNJZJIBRHMP-SDNWHVSQSA-N	0	0	328.346	0.447	40	30		ECEBRN
CN(C)N([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	ZINC000575420291	438748860	/nfs/dbraw/zinc/74/88/60/438748860.db2.gz	AFGZCFRZLRYVCB-LBPRGKRZSA-N	0	0	343.430	0.213	40	30		ECEBRN
O=[N+]([O-])c1cccc(/C=N/NC(=S)NCCN2CCOCC2)c1	ZINC000020786211	527385315	/nfs/dbraw/zinc/38/53/15/527385315.db2.gz	ONACRTAJODLGML-LFIBNONCSA-N	0	0	337.405	0.725	40	30		ECEBRN
CC(=O)C(=CN1CC(=O)NC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000008665297	201755668	/nfs/dbraw/zinc/75/56/68/201755668.db2.gz	RBZMTAYQPFCXHI-IZZDOVSWSA-N	0	0	348.340	0.723	40	30		ECEBRN
C=CCNC(=O)[C@H]1C[C@H](c2cn(CC)nc2C)NS(=O)(=O)N1C	ZINC000012130730	211301643	/nfs/dbraw/zinc/30/16/43/211301643.db2.gz	CJOXSMVRXWYLKX-CHWSQXEVSA-N	0	0	341.437	0.093	40	30		ECEBRN
CN(C)S(=O)(=O)N(CC#N)CC(=O)N1CCC(c2ccccc2)=N1	ZINC000330484174	254638227	/nfs/dbraw/zinc/63/82/27/254638227.db2.gz	XQQPMZRCLABOMD-UHFFFAOYSA-N	0	0	349.416	0.255	40	30		ECEBRN
CCNS(=O)(=O)[C@@H]1CCN(C(=O)Nc2ncc(OC)s2)C1	ZINC000330745386	254642789	/nfs/dbraw/zinc/64/27/89/254642789.db2.gz	SMBFRXFNWNKGON-MRVPVSSYSA-N	0	0	334.423	0.711	40	30		ECEBRN
NC(=S)N/N=C1\C[C@H](n2nnnc2-c2ccccc2)[C@@H]2CO[C@H]1O2	ZINC000004601634	435980140	/nfs/dbraw/zinc/98/01/40/435980140.db2.gz	VADMSKYWFQXCTI-QZKMCVAUSA-N	0	0	345.388	0.216	40	30		ECEBRN
CN(C)C(=O)CO[C@H]1CN(Cc2cccc(C#N)c2)[C@@H]2COC[C@H]12	ZINC000096185022	436519868	/nfs/dbraw/zinc/51/98/68/436519868.db2.gz	RQMPUCFPZRQGOX-BBWFWOEESA-N	0	0	329.400	0.862	40	30		ECEBRN
C=CCN1CCN(C)C2(CCN(C(=O)c3ccnnc3)CC2)C1=O	ZINC000096230085	436527356	/nfs/dbraw/zinc/52/73/56/436527356.db2.gz	YWSAPPIIDZPAQT-UHFFFAOYSA-N	0	0	329.404	0.411	40	30		ECEBRN
Cc1nc(N2CCOCC2)nc2c1CCN(C(=O)C1(C#N)CC1)CC2	ZINC000096254579	436528559	/nfs/dbraw/zinc/52/85/59/436528559.db2.gz	BWZHTRGZKZHCST-UHFFFAOYSA-N	0	0	341.415	0.853	40	30		ECEBRN
COc1cccc(C[C@H]2C(=O)N/C(=N\C(C)=O)N2C)c1OC(C)=O	ZINC000005851660	435994398	/nfs/dbraw/zinc/99/43/98/435994398.db2.gz	CFGQXVNKVHFFIC-LBPRGKRZSA-N	0	0	333.344	0.496	40	30		ECEBRN
COC(=O)C(=NNc1nc(=S)[nH]n1N)[C@@H](C#N)c1ccccc1	ZINC000017197149	436100138	/nfs/dbraw/zinc/10/01/38/436100138.db2.gz	PHOAREIAKBDYBV-LHEXSIKESA-N	0	0	331.361	0.903	40	30		ECEBRN
CC(=O)O/C=C\C=C/C=N\c1nc2c(c(=O)n(C)c(=O)n2C)n1C	ZINC000017105754	436097858	/nfs/dbraw/zinc/09/78/58/436097858.db2.gz	JXQDVNCQCOVYBG-FWSRJEBQSA-N	0	0	331.332	0.306	40	30		ECEBRN
O=S(=O)(N=C1NCN(C2CC2)CN1)c1cccc2nsnc21	ZINC000040387406	436264764	/nfs/dbraw/zinc/26/47/64/436264764.db2.gz	BGDGWTXIJFPJLS-UHFFFAOYSA-N	0	0	338.418	0.308	40	30		ECEBRN
C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)c1cc[nH]n1)C2	ZINC000096229644	436527007	/nfs/dbraw/zinc/52/70/07/436527007.db2.gz	SFOYPMXFXXOLAX-KRWDZBQOSA-N	0	0	331.420	0.733	40	30		ECEBRN
COc1ccccc1-n1nc(C#N)c(N2CCN(CCO)CC2)n1	ZINC000256048150	436855833	/nfs/dbraw/zinc/85/58/33/436855833.db2.gz	RBUBYTPXGBNMAJ-UHFFFAOYSA-N	0	0	328.376	0.262	40	30		ECEBRN
CCOc1ccccc1-n1nc(C#N)c(N2CCN(CCO)CC2)n1	ZINC000256048136	436856150	/nfs/dbraw/zinc/85/61/50/436856150.db2.gz	QYGIPOMMOHDRGO-UHFFFAOYSA-N	0	0	342.403	0.652	40	30		ECEBRN
COCC(=O)N1C[C@@H]2OC[C@H](CCOc3ccc(C#N)cn3)[C@@H]2C1	ZINC000575402417	438747061	/nfs/dbraw/zinc/74/70/61/438747061.db2.gz	AJBMGQTVGLYUTO-KKUMJFAQSA-N	0	0	331.372	0.842	40	30		ECEBRN
CCCCCCCNC(=O)OC[C@@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000100798209	219107202	/nfs/dbraw/zinc/10/72/02/219107202.db2.gz	XPIVOYOQXKNYHA-HTVCTNPSSA-N	0	0	335.397	0.137	40	30		ECEBRN
CO[C@H]1O[C@@H]2CO[C@@H]([C@@H]2O)[C@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000004896971	294681844	/nfs/dbraw/zinc/68/18/44/294681844.db2.gz	SNGVHYGCQOEARP-RGDJUOJXSA-N	0	0	330.358	0.200	40	30		ECEBRN
C[C@@H]1CO[C@@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccc5c(c4)OCO5)[C@]32C#N)O1	ZINC000019933438	297164616	/nfs/dbraw/zinc/16/46/16/297164616.db2.gz	MEADOLBGZCLPDE-NJVGPLPDSA-N	0	0	338.323	0.992	40	30		ECEBRN
COC(=O)[C@H]1[C@@H]2C(=O)C=C[C@H]([C@H]1C(=O)OC)N2Cc1ccccc1	ZINC000098052534	436545857	/nfs/dbraw/zinc/54/58/57/436545857.db2.gz	PYZQFEIRZQYUJQ-MIGQKNRLSA-N	0	0	329.352	0.957	40	30	in-vitro	ECEBRN
Cc1cc(C)cc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)c1	ZINC000256049092	436855807	/nfs/dbraw/zinc/85/58/07/436855807.db2.gz	YCVWXUBAXCMHJQ-UHFFFAOYSA-N	0	0	326.404	0.870	40	30		ECEBRN
COC[C@H](NC(=O)N1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O)[C@H]1CCCO1	ZINC000329209642	437335731	/nfs/dbraw/zinc/33/57/31/437335731.db2.gz	YLWWNTAWVJGHHK-ARKGTOAJSA-N	0	0	342.436	0.956	40	30		ECEBRN
CCOC(=O)[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	ZINC000218128333	241299276	/nfs/dbraw/zinc/29/92/76/241299276.db2.gz	HUZYOICKNYJZPZ-VNHYZAJKSA-N	0	0	337.353	0.999	40	30		ECEBRN
CC(=O)Nc1ccc(NN=C(C(N)=S)C(=O)N2CCOCC2)cc1	ZINC000006905542	210740424	/nfs/dbraw/zinc/74/04/24/210740424.db2.gz	MNHGGVDJLRRNTK-CPNJWEJPSA-N	0	0	349.416	0.558	40	30		ECEBRN
C=CCSc1ncnc2c1c(C#N)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000004972462	210345425	/nfs/dbraw/zinc/34/54/25/210345425.db2.gz	URJJUDXRAIGFMN-NFOTXUCKSA-N	0	0	348.384	0.193	40	30		ECEBRN
COC(=O)C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccccc1	ZINC000017197151	436100171	/nfs/dbraw/zinc/10/01/71/436100171.db2.gz	PHOAREIAKBDYBV-CHVKRKBBSA-N	0	0	331.361	0.903	40	30		ECEBRN
CCCN1CNC(=NS(=O)(=O)c2ccc(OC)c(OC)c2)NC1	ZINC000040386967	436263891	/nfs/dbraw/zinc/26/38/91/436263891.db2.gz	CTPNFEPXBOQFGM-UHFFFAOYSA-N	0	0	342.421	0.568	40	30		ECEBRN
CN1CCN(CC#N)C(=O)C12CCN(C(=O)c1cccnc1)CC2	ZINC000096050091	436506177	/nfs/dbraw/zinc/50/61/77/436506177.db2.gz	DIUTXBRSZJJLRJ-UHFFFAOYSA-N	0	0	327.388	0.354	40	30		ECEBRN
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@@H]1NC(C)=O	ZINC000248237945	436801447	/nfs/dbraw/zinc/80/14/47/436801447.db2.gz	CTRCWYGGVOETGG-DRRXZNNHSA-N	0	0	347.452	0.697	40	30		ECEBRN
CCCCCCCCCC(=O)N(C)C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO	ZINC000071788548	519975450	/nfs/dbraw/zinc/97/54/50/519975450.db2.gz	UMWKZHPREXJQGR-TXCZRRACSA-N	0	0	349.468	0.021	40	30		ECEBRN
CC1(C)OC[C@H]([C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(C)(=O)=O)O1	ZINC000004428802	281416897	/nfs/dbraw/zinc/41/68/97/281416897.db2.gz	CLCAOXSGSHWACR-KJPMQGKISA-N	0	0	338.378	0.359	40	30		ECEBRN
C=CCNC(=O)CN(c1ccc2c(c1)OCO2)S(=O)(=O)CC	ZINC000014400126	436074278	/nfs/dbraw/zinc/07/42/78/436074278.db2.gz	IGUOCGYSTSGSST-UHFFFAOYSA-N	0	0	326.374	0.874	40	30		ECEBRN
C=CCN1CC[C@@]2(CCCN(S(=O)(=O)c3cn(C)cn3)C2)C1=O	ZINC000096224048	436525030	/nfs/dbraw/zinc/52/50/30/436525030.db2.gz	OVMYSEXCASAJMP-OAHLLOKOSA-N	0	0	338.433	0.609	40	30		ECEBRN
C=CCCS(=O)(=O)N1CCN(S(=O)(=O)CCC=C)[C@@H](C)C1	ZINC000121035628	436706941	/nfs/dbraw/zinc/70/69/41/436706941.db2.gz	PACQOIJNDNUQCH-ZDUSSCGKSA-N	0	0	336.479	0.804	40	30		ECEBRN
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@@H](O)[C@@H]4OC(=O)[C@@H]([C@H]4C)[C@]3(C)C(=O)C[C@@H]12	ZINC000004097780	210118661	/nfs/dbraw/zinc/11/86/61/210118661.db2.gz	OGHYZHNTIINXEO-MGBQOKOWSA-N	0	0	348.395	0.646	40	30	biogenic,in-vitro	ECEBRN
NN/C=N/c1ccc(S(=O)(=O)c2ccc(/N=C/NN)cc2)cc1	ZINC000017352553	211966880	/nfs/dbraw/zinc/96/68/80/211966880.db2.gz	IBSHURJADDEWER-UHFFFAOYSA-N	0	0	332.389	0.766	40	30		ECEBRN
C=CCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@@H]2CCCO[C@@H]21	ZINC000096187043	436519877	/nfs/dbraw/zinc/51/98/77/436519877.db2.gz	OGIUMVJJLHOJBE-DYEKYZERSA-N	0	0	327.406	0.543	40	30		ECEBRN
C=CCN1CCN(C)C2(CCN(C(=O)c3cccn3C)CC2)C1=O	ZINC000096077143	436509571	/nfs/dbraw/zinc/50/95/71/436509571.db2.gz	BEPFFWROUSBUBH-UHFFFAOYSA-N	0	0	330.432	0.960	40	30		ECEBRN
CCS(=O)(=O)N1Cc2ccnn2C[C@H](Oc2ccc(C#N)cn2)C1	ZINC000306136424	437166921	/nfs/dbraw/zinc/16/69/21/437166921.db2.gz	PSZUEDCQNSWTIP-CQSZACIVSA-N	0	0	347.400	0.763	40	30		ECEBRN
CCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000584578390	439601105	/nfs/dbraw/zinc/60/11/05/439601105.db2.gz	JXLKQDFJNOXCNT-QXKUPLGCSA-N	0	0	333.425	0.307	40	30		ECEBRN
CN1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101318969	219121257	/nfs/dbraw/zinc/12/12/57/219121257.db2.gz	JHSVQHYZRDAYIE-RFAVTROOSA-N	0	0	340.426	0.792	40	30		ECEBRN
CCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1NC(C)=O	ZINC000008755448	211000362	/nfs/dbraw/zinc/00/03/62/211000362.db2.gz	JXLKQDFJNOXCNT-OTJKEOIZSA-N	0	0	333.425	0.307	40	30		ECEBRN
O=C(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2O[C@@H]21)c1ccccc1	ZINC000004901367	210315536	/nfs/dbraw/zinc/31/55/36/210315536.db2.gz	WKMZPURUSZTWHP-FMKGYKFTSA-N	0	0	330.296	0.058	40	30		ECEBRN
Cn1c(/N=C/c2ccc([N+](=O)[O-])cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000001673444	435962783	/nfs/dbraw/zinc/96/27/83/435962783.db2.gz	BWHXDOVVNGGMNJ-LZYBPNLTSA-N	0	0	342.315	0.630	40	30		ECEBRN
C=CC[N@H+]1C[C@@H]2CN(C(=O)c3ccc[nH]3)CCN2C[C@H](C(=O)[O-])C1	ZINC000107768829	436614133	/nfs/dbraw/zinc/61/41/33/436614133.db2.gz	NLEKIOKHMUYMHB-ZIAGYGMSSA-N	0	0	332.404	0.344	40	30		ECEBRN
C=CC[N@H+]1C[C@@H]2CN(C(=O)c3ccc[nH]3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000248164441	436800328	/nfs/dbraw/zinc/80/03/28/436800328.db2.gz	NLEKIOKHMUYMHB-UONOGXRCSA-N	0	0	332.404	0.344	40	30		ECEBRN
Cc1cc(/N=C/[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO)c(Cl)cc1Cl	ZINC000255190001	526097833	/nfs/dbraw/zinc/09/78/33/526097833.db2.gz	UIMVECQHTDXIKG-FXUZDJBZSA-N	0	0	338.187	0.440	40	30		ECEBRN
C/C(=N\NS(=O)(=O)c1ccc([N+](=O)[O-])cc1)c1ccc[n+]([O-])n1	ZINC000016957280	545657978	/nfs/dbraw/zinc/65/79/78/545657978.db2.gz	YYCPWJDTMANMDX-UKTHLTGXSA-N	0	0	337.317	0.326	40	30		ECEBRN
CCCN1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387392	213295841	/nfs/dbraw/zinc/29/58/41/213295841.db2.gz	HMPLJTMBKYQBCJ-UHFFFAOYSA-N	0	0	340.434	0.556	40	30		ECEBRN
C=CCNc1nc(N2CCN(CCO)CC2)nc2c1C(=O)C[C@H](C)C2	ZINC000020801876	212174579	/nfs/dbraw/zinc/17/45/79/212174579.db2.gz	MQGHQOFRCBJAPE-CYBMUJFWSA-N	0	0	345.447	0.954	40	30		ECEBRN
CO[C@H]1O[C@@H]2CO[C@@H]([C@@H]2O)[C@@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000004896972	435982121	/nfs/dbraw/zinc/98/21/21/435982121.db2.gz	SNGVHYGCQOEARP-DGTMBMJNSA-N	0	0	330.358	0.200	40	30		ECEBRN
NC(=O)COc1ccccc1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409350174	438583999	/nfs/dbraw/zinc/58/39/99/438583999.db2.gz	UFUZDRAJCZYQJJ-UHFFFAOYSA-N	0	0	338.323	0.848	40	30		ECEBRN
Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	ZINC000008615783	436031190	/nfs/dbraw/zinc/03/11/90/436031190.db2.gz	PKANYMRYFPNEHA-RQZCQDPDSA-N	0	0	326.360	0.725	40	30		ECEBRN
COc1cc(/C=N/NC(N)=S)c(OC)cc1/C=N/NC(N)=S	ZINC000016194727	436087640	/nfs/dbraw/zinc/08/76/40/436087640.db2.gz	HOPBNNMMMURXCF-IAGONARPSA-N	0	0	340.434	0.038	40	30		ECEBRN
CCCCCCCNC(=O)OC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000033185482	436250743	/nfs/dbraw/zinc/25/07/43/436250743.db2.gz	XPIVOYOQXKNYHA-PEBLQZBPSA-N	0	0	335.397	0.137	40	30		ECEBRN
NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2/C=N/n2cnnc2)CC1	ZINC000059488599	436631901	/nfs/dbraw/zinc/63/19/01/436631901.db2.gz	ZYVBAJXSSUWLQC-UFWORHAWSA-N	0	0	343.347	0.770	40	30		ECEBRN
O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@H]21)ON1C(=O)CCC1=O	ZINC000059662295	436632317	/nfs/dbraw/zinc/63/23/17/436632317.db2.gz	YMXHPSHLTSZXKH-MWODSPESSA-N	0	0	341.389	0.319	40	30		ECEBRN
CCn1cc(C(=O)ON2C(=O)CCC2=O)c(=O)c2ccc(C)nc21	ZINC000329788142	437412316	/nfs/dbraw/zinc/41/23/16/437412316.db2.gz	QWXDUKCSBDXOPU-UHFFFAOYSA-N	0	0	329.312	0.946	40	30		ECEBRN
CN(C)N([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	ZINC000575420287	438748260	/nfs/dbraw/zinc/74/82/60/438748260.db2.gz	AFGZCFRZLRYVCB-GFCCVEGCSA-N	0	0	343.430	0.213	40	30		ECEBRN
COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccc(C(=O)OC)cc1	ZINC000000286147	209518383	/nfs/dbraw/zinc/51/83/83/209518383.db2.gz	KCDUIMZNSHGACT-CQSZACIVSA-N	0	0	347.323	0.931	40	30		ECEBRN
CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	ZINC000218128417	241299716	/nfs/dbraw/zinc/29/97/16/241299716.db2.gz	HUZYOICKNYJZPZ-YDHLFZDLSA-N	0	0	337.353	0.999	40	30		ECEBRN
CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	ZINC000007216536	436009389	/nfs/dbraw/zinc/00/93/89/436009389.db2.gz	YWCVLSMOXBQERW-GFCCVEGCSA-N	0	0	328.415	0.756	40	30		ECEBRN
CC(=O)NCC(=O)N1CC[C@@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1	ZINC000096238856	436527273	/nfs/dbraw/zinc/52/72/73/436527273.db2.gz	ZOXGKNJZIVIODT-GOSISDBHSA-N	0	0	340.383	0.650	40	30		ECEBRN
CS(=O)(=O)[C@@H]1CCCN(C([O-])=[NH+][C@H]2CCc3nc[nH]c3C2)C1	ZINC000329541520	437381819	/nfs/dbraw/zinc/38/18/19/437381819.db2.gz	DLPUWMPMVWAEKX-WDEREUQCSA-N	0	0	326.422	0.690	40	30		ECEBRN
CCOC(=O)C(=O)/C(=C/NC(=S)c1ccncc1)C(=O)OCC	ZINC000103014838	219248771	/nfs/dbraw/zinc/24/87/71/219248771.db2.gz	GENPCXZFXXLEPK-LUAWRHEFSA-N	0	0	336.369	0.926	40	30		ECEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1	ZINC000004804817	210282020	/nfs/dbraw/zinc/28/20/20/210282020.db2.gz	RMWKMMUSFZVFMX-RQJABVFESA-N	0	0	344.385	0.938	40	30		ECEBRN
Cc1noc([C@@H]2C[C@H](NS(=O)(=O)c3ccc(C#N)cc3)CN2C)n1	ZINC000012530052	436050951	/nfs/dbraw/zinc/05/09/51/436050951.db2.gz	SSGSHRIAZJRHPU-JSGCOSHPSA-N	0	0	347.400	0.973	40	30	biogenic,in-vitro	ECEBRN
CN(C)c1ccc(C=[NH+][N-]c2nc3c([nH]2)c(=O)n(C)c(=O)n3C)cc1	ZINC000017002403	436098336	/nfs/dbraw/zinc/09/83/36/436098336.db2.gz	FKSAGKOHDIBDRX-RQZCQDPDSA-N	0	0	341.375	0.472	40	30		ECEBRN
CS(=O)(=O)N[C@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H]2CCCO[C@@H]21	ZINC000107206857	436608272	/nfs/dbraw/zinc/60/82/72/436608272.db2.gz	NDLJBDJWYWAGJT-RRFJBIMHSA-N	0	0	349.412	0.479	40	30		ECEBRN
COC1(OC)NC(=N)[C@]2(C#N)[C@@]1(C#N)[C@]21c2ccccc2N(C)C1=O	ZINC000019932112	212086277	/nfs/dbraw/zinc/08/62/77/212086277.db2.gz	AZHSAFNWLXWSGW-PMPSAXMXSA-N	0	0	337.339	0.252	40	30		ECEBRN
CCO/C=N\n1c(=O)c2ccccc2nc1C(=O)NCCCOC	ZINC000017140705	436101178	/nfs/dbraw/zinc/10/11/78/436101178.db2.gz	MYAFOHQTOSXTDV-WQRHYEAKSA-N	0	0	332.360	0.991	40	30		ECEBRN
C=CCNC(=O)CN1[C@@H]2CC[C@H]1Cc1nc(N3CCOCC3)ncc12	ZINC000019016044	436105863	/nfs/dbraw/zinc/10/58/63/436105863.db2.gz	NNDWDVUFPREGRS-XJKSGUPXSA-N	0	0	343.431	0.677	40	30		ECEBRN
CCCCCCCNC(=O)OC[C@@H]1O[C@@H](OC)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000076945534	436219055	/nfs/dbraw/zinc/21/90/55/436219055.db2.gz	XPIVOYOQXKNYHA-MEBFFEOJSA-N	0	0	335.397	0.137	40	30	in-vitro	ECEBRN
C=CCNC(=O)[C@@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	ZINC000408702804	438583400	/nfs/dbraw/zinc/58/34/00/438583400.db2.gz	CYLQQPBXIHVWFS-LLVKDONJSA-N	0	0	340.401	0.915	40	30		ECEBRN
C=CCNC(=O)c1cc(S(=O)(=O)N2CCN(C)CC2)ccc1C	ZINC000216860310	241215586	/nfs/dbraw/zinc/21/55/86/241215586.db2.gz	AUDUVBKTPJJADW-UHFFFAOYSA-N	0	0	337.445	0.847	40	30		ECEBRN
O=C1C(Br)=C(N2CC2)C(=O)C(Br)=C1N1CC1	ZINC000001735085	296313366	/nfs/dbraw/zinc/31/33/66/296313366.db2.gz	VDWTYFRZGBERPT-UHFFFAOYSA-N	0	0	347.994	0.982	40	30		ECEBRN
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2O)cc1	ZINC000004804818	210281463	/nfs/dbraw/zinc/28/14/63/210281463.db2.gz	RMWKMMUSFZVFMX-FQUUOJAGSA-N	0	0	344.385	0.938	40	30		ECEBRN
CCOC(=O)N1CCN(C(=S)N/N=C(/C)c2ncccn2)CC1	ZINC000005830067	435993732	/nfs/dbraw/zinc/99/37/32/435993732.db2.gz	FLRITBFBEDMKDM-BOPFTXTBSA-N	0	0	336.421	0.849	40	30		ECEBRN
Cc1ccc(S(=O)(=O)OCCc2cccc3c2=CC(=O)N=3)cc1	ZINC000071605957	436007524	/nfs/dbraw/zinc/00/75/24/436007524.db2.gz	AXOCYAYJCBSIDP-UHFFFAOYSA-N	0	0	329.377	0.883	40	30		ECEBRN
C=CCNC(=O)N1CC[C@H]2CC(=O)N(CCNC(C)=O)CC[C@H]2C1	ZINC000015672862	436082800	/nfs/dbraw/zinc/08/28/00/436082800.db2.gz	LRTDBLMTEXPEMM-GJZGRUSLSA-N	0	0	336.436	0.579	40	30	biogenic,in-vitro	ECEBRN
COc1cccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)c1	ZINC000256048521	436855253	/nfs/dbraw/zinc/85/52/53/436855253.db2.gz	UDTXGQPUPGYKJS-UHFFFAOYSA-N	0	0	328.376	0.262	40	30		ECEBRN
C=CCNC(=O)c1ccc(C)c(S(=O)(=O)N2CCN(C)CC2)c1	ZINC000216853550	241214525	/nfs/dbraw/zinc/21/45/25/241214525.db2.gz	OJLHXDBKWTWCPS-UHFFFAOYSA-N	0	0	337.445	0.847	40	30		ECEBRN
C=CCNC(=O)[C@H](C)N(c1ccc2c(c1)OCCO2)S(C)(=O)=O	ZINC000408702811	254764369	/nfs/dbraw/zinc/76/43/69/254764369.db2.gz	CYLQQPBXIHVWFS-NSHDSACASA-N	0	0	340.401	0.915	40	30		ECEBRN
CC(=O)Oc1ccc([C@H](O)CN(C)OC(C)=O)cc1OC(C)=O	ZINC000005712340	435990882	/nfs/dbraw/zinc/99/08/82/435990882.db2.gz	XJKIPTWOVGPVGY-CYBMUJFWSA-N	0	0	325.317	0.981	40	30		ECEBRN
COc1ccc(NN=C(C(N)=S)C(=O)N2CCN(C)CC2)cc1	ZINC000025173195	436145704	/nfs/dbraw/zinc/14/57/04/436145704.db2.gz	OURCYZVGFXEIEC-QGOAFFKASA-N	0	0	335.433	0.523	40	30		ECEBRN
C=CCN1CCN(C(C)C)C(=O)[C@@]12CCN(C(=O)[C@@H]1CCCO1)C2	ZINC000096229638	436527048	/nfs/dbraw/zinc/52/70/48/436527048.db2.gz	UGCOMHNOHFFIHD-YJBOKZPZSA-N	0	0	335.448	0.875	40	30		ECEBRN
C=CCNC(=S)N/N=C\c1ccc(OCC(N)=O)c(OCC)c1	ZINC000409199968	438583255	/nfs/dbraw/zinc/58/32/55/438583255.db2.gz	GDHJLJOCMNQRMG-NVMNQCDNSA-N	0	0	336.417	0.933	40	30		ECEBRN
OC[C@H](O)CN=Nc1nc(N2CCCC2)nc(N2CCCCC2)n1	ZINC000408734926	438583325	/nfs/dbraw/zinc/58/33/25/438583325.db2.gz	HLMKVBSRXYAZIT-HMHNVIDESA-N	0	0	335.412	0.213	40	30		ECEBRN
COC1(OC)NC(=N)[C@@]2(C#N)[C@]3(c4ccccc4N(C)C3=O)[C@]21C#N	ZINC000033821782	522640879	/nfs/dbraw/zinc/64/08/79/522640879.db2.gz	AZHSAFNWLXWSGW-OWCLPIDISA-N	0	0	337.339	0.252	40	30		ECEBRN
O=C(CCCC[C@H]1SC[C@@H]2NC(=O)N[C@@H]21)ON1C(=O)CCC1=O	ZINC000002555347	435967959	/nfs/dbraw/zinc/96/79/59/435967959.db2.gz	YMXHPSHLTSZXKH-RWEMILLDSA-N	0	0	341.389	0.319	40	30	in-vitro	ECEBRN
CCOC(=O)[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@H]1c1ccc2c(c1)OCO2	ZINC000252515196	436836977	/nfs/dbraw/zinc/83/69/77/436836977.db2.gz	HUZYOICKNYJZPZ-UMVBOHGHSA-N	0	0	337.353	0.999	40	30		ECEBRN
C=CCNc1nc(N2CCN(CCO)CC2)nc2c1C(=O)C[C@@H](C)C2	ZINC000020801873	212174373	/nfs/dbraw/zinc/17/43/73/212174373.db2.gz	MQGHQOFRCBJAPE-ZDUSSCGKSA-N	0	0	345.447	0.954	40	30		ECEBRN
C=CCSc1ncnc2c1c(C#N)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000004972465	210344866	/nfs/dbraw/zinc/34/48/66/210344866.db2.gz	URJJUDXRAIGFMN-XDYICZGBSA-N	0	0	348.384	0.193	40	30		ECEBRN
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12	ZINC000006305629	435997505	/nfs/dbraw/zinc/99/75/05/435997505.db2.gz	SSFHFZWMHDQLCB-ATNYBXOESA-N	0	0	338.319	0.934	40	30		ECEBRN
CCCn1c(N=NCc2ccncc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000071782641	436008617	/nfs/dbraw/zinc/00/86/17/436008617.db2.gz	SCPQNBVADNBQPW-ZDLGFXPLSA-N	0	0	341.375	0.685	40	30		ECEBRN
COC(=O)C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccccc1	ZINC000008653151	436031337	/nfs/dbraw/zinc/03/13/37/436031337.db2.gz	PHOAREIAKBDYBV-LYAZPEITSA-N	0	0	331.361	0.903	40	30		ECEBRN
C=CCN1CCNC(=O)[C@H]1CC(=O)Nc1ccc2c(c1)OCCO2	ZINC000008570124	436032292	/nfs/dbraw/zinc/03/22/92/436032292.db2.gz	ZMMULHWPAWFYOM-CYBMUJFWSA-N	0	0	331.372	0.773	40	30		ECEBRN
O=c1[nH]cnc2[nH]c(NN=Cc3cc4c(cc3[N+](=O)[O-])OCO4)nc21	ZINC000016383149	436089708	/nfs/dbraw/zinc/08/97/08/436089708.db2.gz	CCKFRIHBVFELRP-HQYXKAPLSA-N	0	0	343.259	0.729	40	30		ECEBRN
CCOC(=O)N1CCN(C(=S)N/N=C(\C)c2cnccn2)CC1	ZINC000016940121	436097022	/nfs/dbraw/zinc/09/70/22/436097022.db2.gz	JUQXQTYBXNVOSO-GZTJUZNOSA-N	0	0	336.421	0.849	40	30		ECEBRN
CS(=O)(=O)N[C@@H]1CN(Cc2cccc(C#N)c2)[C@@H]2CCCO[C@H]12	ZINC000096185873	436519467	/nfs/dbraw/zinc/51/94/67/436519467.db2.gz	LNQFMHPTKSSZKX-BZUAXINKSA-N	0	0	335.429	0.839	40	30		ECEBRN
CCOCC(=O)N1Cc2ccnn2C[C@@H](Oc2ccc(C#N)cn2)C1	ZINC000248341725	436802241	/nfs/dbraw/zinc/80/22/41/436802241.db2.gz	ZPGBTHGYTVGNJN-HNNXBMFYSA-N	0	0	341.371	0.976	40	30		ECEBRN
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12	ZINC000409279794	438583058	/nfs/dbraw/zinc/58/30/58/438583058.db2.gz	ILGYHNCOWKMVSC-BASYENTBSA-N	0	0	338.319	0.934	40	30		ECEBRN
C#CCNC(=O)NCCC[C@H](NC(C)=O)C(=O)NCc1ccccc1	ZINC000005663042	518278954	/nfs/dbraw/zinc/27/89/54/518278954.db2.gz	HCESTUWCONLCON-INIZCTEOSA-N	0	0	344.415	0.520	40	30		ECEBRN
Cc1ccc(S(=O)(=O)OCCOCCN2C(=O)C=CC2=O)cc1	ZINC000214944277	545919427	/nfs/dbraw/zinc/91/94/27/545919427.db2.gz	XQOLXAOYNUGFRZ-UHFFFAOYSA-N	0	0	339.369	0.642	40	30		ECEBRN
C/C(C[C@H]1C[C@H](COCCOC(C)C)OC1=O)=N/NC(N)=S	ZINC000036169495	213074697	/nfs/dbraw/zinc/07/46/97/213074697.db2.gz	TXOIYQKACBWDQF-ADINIEGLSA-N	0	0	331.438	0.959	40	30		ECEBRN
CC(=O)OC[C@@]12C=C[C@@H](O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@H]12	ZINC000409297242	254764498	/nfs/dbraw/zinc/76/44/98/254764498.db2.gz	SSFHFZWMHDQLCB-LDDOYCOJSA-N	0	0	338.319	0.934	40	30		ECEBRN
C[C@@H]1CO[C@]2(N=C(N)[C@@]3(C#N)[C@@H](c4ccc5c(c4)OCO5)[C@]32C#N)O1	ZINC000019933432	297167438	/nfs/dbraw/zinc/16/74/38/297167438.db2.gz	MEADOLBGZCLPDE-YZAFNXBQSA-N	0	0	338.323	0.992	40	30		ECEBRN
CS(=O)(=O)OC[C@@H]1C2CCC(CC2)[C@H]1COS(C)(=O)=O	ZINC000001744367	435961920	/nfs/dbraw/zinc/96/19/20/435961920.db2.gz	OGJFGFYUOBEMRG-KIDURHIOSA-N	0	0	326.436	0.991	40	30		ECEBRN
CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1C)c1ccccc1O	ZINC000005916563	435994058	/nfs/dbraw/zinc/99/40/58/435994058.db2.gz	FCXBGERMQKJLBD-QGMBQPNBSA-N	0	0	328.332	0.502	40	30		ECEBRN
CS(=O)(=O)N1CCO[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C[C@@H]21	ZINC000108529209	436619697	/nfs/dbraw/zinc/61/96/97/436619697.db2.gz	IQGPQZJTVBIEKD-GJZGRUSLSA-N	0	0	349.412	0.433	40	30		ECEBRN
N#Cc1nn(-c2cccc(Cl)c2)nc1N1CCN(CCO)CC1	ZINC000256047548	436855485	/nfs/dbraw/zinc/85/54/85/436855485.db2.gz	NBDNYWBWXMOVBY-UHFFFAOYSA-N	0	0	332.795	0.907	40	30		ECEBRN
CCCCCCCNC(=O)OC[C@H]1O[C@@H](OC)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000100798208	219107422	/nfs/dbraw/zinc/10/74/22/219107422.db2.gz	XPIVOYOQXKNYHA-IKOXMDCHSA-N	0	0	335.397	0.137	40	30		ECEBRN
C=CCNC(=O)[C@H]1C[C@@H](c2cn(CC)nc2C)NS(=O)(=O)N1C	ZINC000012130725	211301575	/nfs/dbraw/zinc/30/15/75/211301575.db2.gz	CJOXSMVRXWYLKX-QWHCGFSZSA-N	0	0	341.437	0.093	40	30		ECEBRN
COc1ccc(OC)c(C2[C@@H](C#N)[C@@H](C=O)N[C@H](C=O)[C@@H]2C#N)c1	ZINC000005046612	295174905	/nfs/dbraw/zinc/17/49/05/295174905.db2.gz	LPXRZNANTQCDGW-BYNSBNAKSA-N	0	0	327.340	0.805	40	30		ECEBRN
CCOc1ccc2nc(NC3=NCN(CCO)CN3)nc(C)c2c1	ZINC000020634267	212158619	/nfs/dbraw/zinc/15/86/19/212158619.db2.gz	QGFYWYBSDIHCPT-UHFFFAOYSA-N	0	0	330.392	0.727	40	30		ECEBRN
COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc4c(c3)OCO4)[C@]21C#N	ZINC000019874864	212078389	/nfs/dbraw/zinc/07/83/89/212078389.db2.gz	PNKPXOCANVHXSM-BPLDGKMQSA-N	0	0	326.312	0.850	40	30		ECEBRN
Nn1cnnc1N=NCc1cc2c(cc1Br)OCO2	ZINC000006828404	436006671	/nfs/dbraw/zinc/00/66/71/436006671.db2.gz	WYWLSJULPVHFII-QLKAYGNNSA-N	0	0	325.126	0.929	40	30		ECEBRN
C[C@@H](NC(=O)CN1CCCCS1(=O)=O)C(=O)N1CCCCC1	ZINC000330247819	437474399	/nfs/dbraw/zinc/47/43/99/437474399.db2.gz	YZUCBPXWAXRZEO-GFCCVEGCSA-N	0	0	331.438	0.770	40	30		ECEBRN
COCc1cc(C)n(CC(=O)Nc2nnc(C)s2)c(=O)c1C#N	ZINC000409412502	438583885	/nfs/dbraw/zinc/58/38/85/438583885.db2.gz	PYNIWVSFDDFKNW-UHFFFAOYSA-N	0	0	333.373	0.973	40	30		ECEBRN
COc1nc(N=NCc2ccc(O)cc2)nc(N2CCOCC2)n1	ZINC000004713062	524978990	/nfs/dbraw/zinc/97/89/90/524978990.db2.gz	YBMHMIBXQLXYBS-MHWRWJLKSA-N	0	0	330.348	0.868	40	30		ECEBRN
Cc1ccc(C(=O)O/N=C(\c2nonc2N)N2CCOCC2)cc1	ZINC000000062915	526236264	/nfs/dbraw/zinc/23/62/64/526236264.db2.gz	DNAKHJQQEXVEKD-XMHGGMMESA-N	0	0	331.332	0.811	40	30		ECEBRN
COc1ccc(OC)c(C2[C@@H](C#N)[C@@H](C=O)N[C@H](C=O)[C@H]2C#N)c1	ZINC000104147288	219353579	/nfs/dbraw/zinc/35/35/79/219353579.db2.gz	LPXRZNANTQCDGW-JPEUKKKJSA-N	0	0	327.340	0.805	40	30		ECEBRN
O=S1(=O)OCCOS(=O)(=O)C1Cc1nc2ccccc2[nH]1	ZINC000073313978	216376650	/nfs/dbraw/zinc/37/66/50/216376650.db2.gz	KRVRADXBNMEUPR-UHFFFAOYSA-N	0	0	332.359	0.138	40	30		ECEBRN
NC(N)=NS(=O)(=O)c1ccc(NC(=O)c2ccccc2O)cc1	ZINC000020494740	212140809	/nfs/dbraw/zinc/14/08/09/212140809.db2.gz	JIDYWXXBJTUGCB-UHFFFAOYSA-N	0	0	334.357	0.607	40	30		ECEBRN
COC(=O)C(=NNc1nc(=S)[nH]n1N)[C@@H](C#N)c1ccccc1	ZINC000005722429	435990856	/nfs/dbraw/zinc/99/08/56/435990856.db2.gz	PHOAREIAKBDYBV-IOHWYASZSA-N	0	0	331.361	0.529	40	30		ECEBRN
C=CCN1CCNC(=O)[C@@H]1CC(=O)Nc1ccc2c(c1)OCCO2	ZINC000008570123	436031152	/nfs/dbraw/zinc/03/11/52/436031152.db2.gz	ZMMULHWPAWFYOM-ZDUSSCGKSA-N	0	0	331.372	0.773	40	30		ECEBRN
CC(=O)NCC(=O)N1CC[C@]2(CC(=O)N(c3ccc(C#N)cc3)C2)C1	ZINC000096238855	436526119	/nfs/dbraw/zinc/52/61/19/436526119.db2.gz	ZOXGKNJZIVIODT-SFHVURJKSA-N	0	0	340.383	0.650	40	30		ECEBRN
O=C(ON1C(=O)CCC1=O)[C@H]1CC[C@H](CN2C(=O)C=CC2=O)CC1	ZINC000242538947	436759204	/nfs/dbraw/zinc/75/92/04/436759204.db2.gz	JJAHTWIKCUJRDK-XYPYZODXSA-N	0	0	334.328	0.325	40	30		ECEBRN
CN(C)C(=O)[C@@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C	ZINC000585094413	439628324	/nfs/dbraw/zinc/62/83/24/439628324.db2.gz	HFNRXYLZNQATBQ-HNNXBMFYSA-N	0	0	342.399	0.172	40	30		ECEBRN
COc1ccc(CNC(=S)N/N=C/C(C)=N/NC(N)=S)cc1	ZINC000100359728	219097488	/nfs/dbraw/zinc/09/74/88/219097488.db2.gz	YNIRHPSSFQLUGW-UGPOXXRUSA-N	0	0	338.462	0.854	40	30		ECEBRN
CCN1C(=O)[C@H]2[C@H]3O[C@H]([C@@H]4ON=C(c5ccc(C#N)cc5)[C@H]43)[C@H]2C1=O	ZINC000195529314	279253722	/nfs/dbraw/zinc/25/37/22/279253722.db2.gz	YRDYEXLCOMUXMQ-XFCPKUOGSA-N	0	0	337.335	0.679	40	30		ECEBRN
CS(=O)(=O)OCCCc1nc2ccccc2n1S(C)(=O)=O	ZINC000006173861	435997057	/nfs/dbraw/zinc/99/70/57/435997057.db2.gz	QQCSFJHSHXIVMI-UHFFFAOYSA-N	0	0	332.403	0.753	40	30		ECEBRN
CCOC(=O)C(/C=N/c1ccc(S(N)(=O)=O)cc1)C(=O)OCC	ZINC000100790060	436547378	/nfs/dbraw/zinc/54/73/78/436547378.db2.gz	AVWFYWCHXPAPRA-CXUHLZMHSA-N	0	0	342.373	0.779	40	30		ECEBRN
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC[C@@H]1CCCO1	ZINC000408707438	438583404	/nfs/dbraw/zinc/58/34/04/438583404.db2.gz	AXIRMBYWWWWHQQ-LBPRGKRZSA-N	0	0	331.372	0.836	40	30		ECEBRN
COc1ccc(N=NC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])cc1	ZINC000028219280	523472818	/nfs/dbraw/zinc/47/28/18/523472818.db2.gz	BVQRRDSDWHYCHI-ASMYIELASA-N	0	0	336.352	0.995	40	30		ECEBRN
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)COC)CC2)cs1	ZINC000225471159	533108545	/nfs/dbraw/zinc/10/85/45/533108545.db2.gz	GSLWBMTZOYGSQF-UHFFFAOYSA-N	0	0	337.445	0.665	40	30	biogenic,in-vitro	ECEBRN
CS(=O)(=O)OC[C@@H]1C2CCC(CC2)[C@@H]1COS(C)(=O)=O	ZINC000104135679	436556933	/nfs/dbraw/zinc/55/69/33/436556933.db2.gz	OGJFGFYUOBEMRG-CAODYFQJSA-N	0	0	326.436	0.991	40	30		ECEBRN
N#Cc1nc2c(nc1C#N)C(=NNC(N)=N[N+](=O)[O-])c1ccccc1-2	ZINC000104155405	436558031	/nfs/dbraw/zinc/55/80/31/436558031.db2.gz	JEKJCFFEUVJLLZ-NDENLUEZSA-N	0	0	333.271	0.258	40	30		ECEBRN
Cc1cc(/N=C/[C@H](O)[C@H](O)[C@H](O)[C@H](O)CO)c(Cl)cc1Cl	ZINC000255190004	436852545	/nfs/dbraw/zinc/85/25/45/436852545.db2.gz	UIMVECQHTDXIKG-NDSOCWAQSA-N	0	0	338.187	0.440	40	30		ECEBRN
COC(=O)[C@@H](CS)NC(=O)CCNC(=O)OCc1ccccc1	ZINC000005497350	523591086	/nfs/dbraw/zinc/59/10/86/523591086.db2.gz	CHCLIKCRLWETNQ-GFCCVEGCSA-N	0	0	340.401	0.891	40	30		ECEBRN
COC[C@H](NC(=O)N1CCOC[C@@H]1[C@@H]1CCC[C@@H]1O)[C@@H]1CCCO1	ZINC000329209644	285326551	/nfs/dbraw/zinc/32/65/51/285326551.db2.gz	YLWWNTAWVJGHHK-QMHWVQJVSA-N	0	0	342.436	0.956	40	30		ECEBRN
C=CCO[C@@H]1CCN2C(=O)[C@@H]3C[C@@H](OCC4CC4)CN3C(=O)[C@@H]2C1	ZINC000015709321	257844912	/nfs/dbraw/zinc/84/49/12/257844912.db2.gz	HDPQVQSELFLTCC-WCVJEAGWSA-N	0	0	334.416	0.958	40	30	biogenic,in-vitro	ECEBRN
Cc1nc2[nH]c(=O)n(OS(=O)(=O)c3ccccc3)c(=O)c2s1	ZINC000001705837	435960521	/nfs/dbraw/zinc/96/05/21/435960521.db2.gz	CIARDSLDNCFBMB-UHFFFAOYSA-N	0	0	339.354	0.272	40	30		ECEBRN
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]1NC(C)=O	ZINC000070670171	435988377	/nfs/dbraw/zinc/98/83/77/435988377.db2.gz	JXLKQDFJNOXCNT-AALSBFMBSA-N	0	0	333.425	0.307	40	30		ECEBRN
C=CCNC(=S)N1[C@H](CC(=O)OC)C(=O)N[C@@H]2CCCC[C@H]21	ZINC000245241542	436760429	/nfs/dbraw/zinc/76/04/29/436760429.db2.gz	IOJSIBHZBCRAPJ-IJLUTSLNSA-N	0	0	325.434	0.722	40	30		ECEBRN
CC(=O)OCC(CO)(CO)COS(=O)(=O)c1ccc(C)cc1	ZINC000255190659	436851605	/nfs/dbraw/zinc/85/16/05/436851605.db2.gz	YPXNXHBXVXMXHG-UHFFFAOYSA-N	0	0	332.374	0.234	40	30		ECEBRN
COc1cc(CN=Nc2nnc(C)n2N)cc(Br)c1O	ZINC000408719413	438583224	/nfs/dbraw/zinc/58/32/24/438583224.db2.gz	DJTQRABAZVDRNS-LHHJGKSTSA-N	0	0	341.169	1.223	40	30		ECEBRN
CN1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101318967	219121892	/nfs/dbraw/zinc/12/18/92/219121892.db2.gz	JHSVQHYZRDAYIE-HAPAKHMDSA-N	0	0	340.426	0.792	40	30		ECEBRN
C=CCNC(=O)[C@@H]1C[C@@H](c2cn(CC)nc2C)NS(=O)(=O)N1C	ZINC000012130718	211301287	/nfs/dbraw/zinc/30/12/87/211301287.db2.gz	CJOXSMVRXWYLKX-STQMWFEESA-N	0	0	341.437	0.093	40	30		ECEBRN
Cc1nnc(N=NCc2cc(Br)c(O)cc2O)n1N	ZINC000008375242	436027550	/nfs/dbraw/zinc/02/75/50/436027550.db2.gz	URFGYHBSLRXZBB-YIXHJXPBSA-N	0	0	327.142	0.920	40	30		ECEBRN
CC(=O)c1ccc(NN=C(C(N)=S)C(=O)N2CCN(C)CC2)cc1	ZINC000025175379	436145830	/nfs/dbraw/zinc/14/58/30/436145830.db2.gz	GQHNIHTZCOBMNV-XMHGGMMESA-N	0	0	347.444	0.717	40	30		ECEBRN
C=CCCS(=O)(=O)N1CCN(S(=O)(=O)CCC=C)[C@H](C)C1	ZINC000121217305	436709848	/nfs/dbraw/zinc/70/98/48/436709848.db2.gz	PACQOIJNDNUQCH-CYBMUJFWSA-N	0	0	336.479	0.804	40	30		ECEBRN
C=CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)Cc1cc(C)no1	ZINC000330125128	437457185	/nfs/dbraw/zinc/45/71/85/437457185.db2.gz	IHAVEKNVQNLXAY-NSHDSACASA-N	0	0	334.419	0.488	40	30		ECEBRN
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(C)(=O)=O	ZINC000218128506	241300472	/nfs/dbraw/zinc/30/04/72/241300472.db2.gz	HUZYOICKNYJZPZ-KCQAQPDRSA-N	0	0	337.353	0.999	40	30		ECEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1	ZINC000004804819	210282393	/nfs/dbraw/zinc/28/23/93/210282393.db2.gz	RMWKMMUSFZVFMX-SYQHCUMBSA-N	0	0	344.385	0.938	40	30		ECEBRN
CCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000008687129	436031617	/nfs/dbraw/zinc/03/16/17/436031617.db2.gz	JXLKQDFJNOXCNT-ARKGTOAJSA-N	0	0	333.425	0.307	40	30		ECEBRN
NC(=S)N/N=C/Cc1nnnn1-c1ccc(Br)cc1	ZINC000016429802	436093069	/nfs/dbraw/zinc/09/30/69/436093069.db2.gz	PIWMMGCNEQPTHI-AWNIVKPZSA-N	0	0	340.210	0.786	40	30		ECEBRN
C=CC[N@@H+]1C[C@H]2CN(Cc3cnn(C)c3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000306131478	437167293	/nfs/dbraw/zinc/16/72/93/437167293.db2.gz	KFSWPMUZUDMSBP-HOTGVXAUSA-N	0	0	333.436	0.109	40	30		ECEBRN
CCOC(=O)N1CCN(C(=S)N/N=C(\C)c2ncccn2)CC1	ZINC000016942022	211942029	/nfs/dbraw/zinc/94/20/29/211942029.db2.gz	FLRITBFBEDMKDM-GZTJUZNOSA-N	0	0	336.421	0.849	40	30		ECEBRN
C=CCNC(=O)c1cc(S(=O)(=O)N2CCOCC2)ccc1OC	ZINC000008271711	436025507	/nfs/dbraw/zinc/02/55/07/436025507.db2.gz	CCIUGUYFARIPKR-UHFFFAOYSA-N	0	0	340.401	0.632	40	30		ECEBRN
Cc1cc(/N=C/[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO)c(Cl)cc1Cl	ZINC000255190002	436851072	/nfs/dbraw/zinc/85/10/72/436851072.db2.gz	UIMVECQHTDXIKG-JKHQHTHCSA-N	0	0	338.187	0.440	40	30		ECEBRN
CCc1ccccc1-n1nc(C#N)c(N2CCN(CCO)CC2)n1	ZINC000256046231	436855216	/nfs/dbraw/zinc/85/52/16/436855216.db2.gz	DPZWGEGMZVSJEP-UHFFFAOYSA-N	0	0	326.404	0.816	40	30		ECEBRN
Cc1cccc(-n2nc(C#N)c(N3CCN(CCO)CC3)n2)c1C	ZINC000256047121	436856018	/nfs/dbraw/zinc/85/60/18/436856018.db2.gz	KLZOLTORMJLTPU-UHFFFAOYSA-N	0	0	326.404	0.870	40	30		ECEBRN
C=CCN1C(=O)CO[C@@H]2CN(C(=O)Cc3cccc(OC)c3)C[C@H]21	ZINC000096246325	518836112	/nfs/dbraw/zinc/83/61/12/518836112.db2.gz	WAQMLZUXHUPPRQ-HZPDHXFCSA-N	0	0	330.384	0.862	40	30		ECEBRN
CCOC(=O)C(=O)/C(=C\NC(=S)c1ccncc1)C(=O)OCC	ZINC000104302060	219373462	/nfs/dbraw/zinc/37/34/62/219373462.db2.gz	GENPCXZFXXLEPK-PKNBQFBNSA-N	0	0	336.369	0.926	40	30		ECEBRN
COc1ccc(S(=O)(=O)N=C2NCN(C(C)(C)C)CN2)cc1	ZINC000040387090	213295934	/nfs/dbraw/zinc/29/59/34/213295934.db2.gz	YJZFIZIMDFPYES-UHFFFAOYSA-N	0	0	326.422	0.948	40	30		ECEBRN
CCCCCCCCO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000008755458	211000781	/nfs/dbraw/zinc/00/07/81/211000781.db2.gz	JXLKQDFJNOXCNT-QMHWVQJVSA-N	0	0	333.425	0.307	40	30		ECEBRN
NC(=S)N/N=C/c1cn(CC(=O)N2CCOCC2)c2ccccc12	ZINC000408962209	254764774	/nfs/dbraw/zinc/76/47/74/254764774.db2.gz	QYMFUPWBZLGHSI-GIJQJNRQSA-N	0	0	345.428	0.667	40	30		ECEBRN
C=CCN(C)C(=O)[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2Cn1cc(C(=O)OC)nn1	ZINC000008635787	436031117	/nfs/dbraw/zinc/03/11/17/436031117.db2.gz	TUXWBNOSDKOGCX-MJBXVCDLSA-N	0	0	347.419	0.420	40	30	biogenic,in-vitro	ECEBRN
C=CCn1c(=O)c2c(nc3n(CC(=O)OC)c(C)c(C)n32)n(C)c1=O	ZINC000096306569	436530510	/nfs/dbraw/zinc/53/05/10/436530510.db2.gz	VHYARKREJBCCSH-UHFFFAOYSA-N	0	0	345.359	0.125	40	30		ECEBRN
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@@H](O)[C@H]1NC(C)=O	ZINC000248237948	436800449	/nfs/dbraw/zinc/80/04/49/436800449.db2.gz	CTRCWYGGVOETGG-UHDSXZAQSA-N	0	0	347.452	0.697	40	30		ECEBRN
CC(C)N1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387398	213295878	/nfs/dbraw/zinc/29/58/78/213295878.db2.gz	IKJFBALAGXHTHW-UHFFFAOYSA-N	0	0	340.434	0.554	40	30		ECEBRN
C/C(C[C@H]1C[C@@H](COCCOC(C)C)OC1=O)=N/NC(N)=S	ZINC000036169493	213074803	/nfs/dbraw/zinc/07/48/03/213074803.db2.gz	TXOIYQKACBWDQF-MJQZAILXSA-N	0	0	331.438	0.959	40	30		ECEBRN
CCOC(=O)[C@H]1[C@]2(C(C)=O)C=Nc3c(C#N)cnn3[C@]12C(=O)OCC	ZINC000005464517	210469202	/nfs/dbraw/zinc/46/92/02/210469202.db2.gz	NRNXBRHPBUYTMC-XZJROXQQSA-N	0	0	344.327	0.497	40	30		ECEBRN
CC1(C)O[C@H]2[C@H](O1)O[C@H]1COC(C)(C)O[C@@H]1[C@@H]2OS(C)(=O)=O	ZINC000004743469	435979652	/nfs/dbraw/zinc/97/96/52/435979652.db2.gz	UHZZXPYCKOLSQX-MFDAYCCISA-N	0	0	338.378	0.359	40	30		ECEBRN
CC(=O)Nc1ccc(S(=O)(=O)NNC(C)=C2CCOC2=O)cc1	ZINC000005412314	435988668	/nfs/dbraw/zinc/98/86/68/435988668.db2.gz	YHOQIKKFTVFVOM-LWLPBDFMSA-N	0	0	339.373	0.862	40	30		ECEBRN
C=CCNC(=S)N1[C@H](CC(=O)OC)C(=O)N[C@H]2CCCC[C@@H]21	ZINC000016756325	436095840	/nfs/dbraw/zinc/09/58/40/436095840.db2.gz	IOJSIBHZBCRAPJ-SDDRHHMPSA-N	0	0	325.434	0.722	40	30		ECEBRN
N#Cc1nc2c(nc1C#N)C(=NNC(N)=N[N+](=O)[O-])c1ccccc1-2	ZINC000017021205	436096822	/nfs/dbraw/zinc/09/68/22/436096822.db2.gz	JEKJCFFEUVJLLZ-UDWIEESQSA-N	0	0	333.271	0.258	40	30		ECEBRN
C=CCN1CC[C@]2(CCCN(S(=O)(=O)c3cn(C)cn3)C2)C1=O	ZINC000096224046	436524631	/nfs/dbraw/zinc/52/46/31/436524631.db2.gz	OVMYSEXCASAJMP-HNNXBMFYSA-N	0	0	338.433	0.609	40	30		ECEBRN
Cc1cc(C(=O)N2CC[C@]3(C2)C(=O)N(C(C)C)CCN3CC#N)[nH]n1	ZINC000096229649	436526378	/nfs/dbraw/zinc/52/63/78/436526378.db2.gz	VXDXVBUFGYTAJU-KRWDZBQOSA-N	0	0	344.419	0.379	40	30		ECEBRN
CC/N=C1/O[C@@]2(CN1C)CN(C(=O)Cc1ccsc1)CC[C@@H]2O	ZINC000257303773	436866607	/nfs/dbraw/zinc/86/66/07/436866607.db2.gz	SIQQNTQQWLLVKC-HJJWUPLKSA-N	0	0	337.445	0.961	40	30		ECEBRN
CCS(=O)(=O)N1Cc2ccnn2C[C@@H](Oc2ccc(C#N)cn2)C1	ZINC000306136423	437167410	/nfs/dbraw/zinc/16/74/10/437167410.db2.gz	PSZUEDCQNSWTIP-AWEZNQCLSA-N	0	0	347.400	0.763	40	30		ECEBRN
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@@H]2O)cc1	ZINC000004804820	210281554	/nfs/dbraw/zinc/28/15/54/210281554.db2.gz	RMWKMMUSFZVFMX-DGAVXFQQSA-N	0	0	344.385	0.938	40	30		ECEBRN
CS(=O)(=O)OC[C@H]1C2CCC(CC2)[C@@H]1COS(C)(=O)=O	ZINC000001744369	257911275	/nfs/dbraw/zinc/91/12/75/257911275.db2.gz	OGJFGFYUOBEMRG-QQFIATSDSA-N	0	0	326.436	0.991	40	30		ECEBRN
NC(=S)N/N=C/c1c(=O)n2ccccc2nc1N1CCCCC1	ZINC000005521828	135672091	/nfs/dbraw/zinc/67/20/91/135672091.db2.gz	NDFXCJHLOSKTMN-LICLKQGHSA-N	0	0	330.417	0.852	40	30		ECEBRN
C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2S(=O)(=O)c1cn(C)cn1	ZINC000096042032	276906308	/nfs/dbraw/zinc/90/63/08/276906308.db2.gz	OVTNMDAUHRDVPH-SGMGOOAPSA-N	0	0	327.406	0.543	40	30		ECEBRN
CC1(C)OC[C@@H]([C@H]2O[C@H]3OC(C)(C)O[C@@H]3[C@H]2OS(C)(=O)=O)O1	ZINC000004428801	281416463	/nfs/dbraw/zinc/41/64/63/281416463.db2.gz	CLCAOXSGSHWACR-HWUMTFDVSA-N	0	0	338.378	0.359	40	30		ECEBRN
CC(=O)C(=CN1CC(=O)NC1=S)C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000005855661	435992897	/nfs/dbraw/zinc/99/28/97/435992897.db2.gz	RBZMTAYQPFCXHI-WDZFZDKYSA-N	0	0	348.340	0.723	40	30		ECEBRN
CCCCCCCCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	ZINC000248237947	436800102	/nfs/dbraw/zinc/80/01/02/436800102.db2.gz	CTRCWYGGVOETGG-NQNKBUKLSA-N	0	0	347.452	0.697	40	30		ECEBRN
Cn1cnc2c1CCN(C(=O)C1(C#N)CC1)[C@@H]2CN1CCOCC1	ZINC000096084884	303022587	/nfs/dbraw/zinc/02/25/87/303022587.db2.gz	BYLQKMFNCXRNJA-CQSZACIVSA-N	0	0	329.404	0.482	40	30		ECEBRN