smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)OC[C@H]1OC(C(Br)(Br)Br)O[C@@H]1COS(C)(=O)=O	ZINC000001692536	551689383	/nfs/dbraw/zinc/68/93/83/551689383.db2.gz	VXBGKBJVGLMJDF-PHDIDXHHSA-N	0	0	541.030	0.887	40	30		KCEBRN
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H]1CC[NH+]=C(N)N1)C(=O)N[C@H](C=O)Cc1ccccc1	ZINC000004099072	552436690	/nfs/dbraw/zinc/43/66/90/552436690.db2.gz	MRXDGVXSWIXTQL-LROMGURASA-N	0	0	607.712	0.694	40	30	in-vivo	KCEBRN
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1cccc(N2CCOCC2)c1	ZINC000004147790	552442881	/nfs/dbraw/zinc/44/28/81/552442881.db2.gz	ZHVWVXORYJKOHB-JFJDKTSWSA-N	0	0	539.574	0.859	40	30	biogenic,in-vitro	KCEBRN
C=CCNC(=O)N[C@H]1C[C@@H](C(=O)N[C@H](Cc2c[nH]c3ccccc23)C(N)=O)N(C(=O)c2cccn2C)C1	ZINC000004200866	291645302	/nfs/dbraw/zinc/64/53/02/291645302.db2.gz	FMGCNLFCWCEJPX-WEYGHZABSA-N	0	0	505.579	0.788	40	30	biogenic,in-vitro	KCEBRN
N#Cc1ccccc1S(=O)(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@@H]2n1nnnc1Oc1ccc(-n2cncn2)cc1	ZINC000004259873	552453829	/nfs/dbraw/zinc/45/38/29/552453829.db2.gz	NHDWRDJBFFETSG-FMWKFLBASA-N	0	0	521.519	0.604	40	30	biogenic,in-vitro	KCEBRN
CC(=O)O[C@@H]1O[C@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004536671	552464371	/nfs/dbraw/zinc/46/43/71/552464371.db2.gz	IWKNNNHECVVJTH-NXNFSMPISA-N	0	0	502.494	0.783	40	30		KCEBRN
CC(=O)O[C@@H]1O[C@@H](COS(=O)(=O)c2ccc(C)cc2)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000004536674	552464350	/nfs/dbraw/zinc/46/43/50/552464350.db2.gz	IWKNNNHECVVJTH-UQVNRYHBSA-N	0	0	502.494	0.783	40	30		KCEBRN
CC(=O)O[C@@H]1[C@@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004536675	552464328	/nfs/dbraw/zinc/46/43/28/552464328.db2.gz	IWKNNNHECVVJTH-CRSSMBPESA-N	0	0	502.494	0.783	40	30		KCEBRN
CC(=O)O[C@@H]1[C@H](COS(=O)(=O)c2ccc(C)cc2)O[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000004536677	552464345	/nfs/dbraw/zinc/46/43/45/552464345.db2.gz	IWKNNNHECVVJTH-HGJUEJDCSA-N	0	0	502.494	0.783	40	30		KCEBRN
Cc1c2cccc(O)c2c(O)c2c1C[C@@H]1[C@H]([NH+](C)C)C([O-])=C(C(=O)NCNc3ccc(C(N)=O)cn3)C(=O)[C@]1(O)C2=O	ZINC000004715216	552472496	/nfs/dbraw/zinc/47/24/96/552472496.db2.gz	GEQUJUGGMPUIJI-VJVSOWNWSA-N	0	0	575.578	0.650	40	30		KCEBRN
Cc1c2cccc(O)c2c(O)c2c1C[C@H]1[C@H]([NH+](C)C)C([O-])=C(C(=O)NCNc3ccc(C(N)=O)cn3)C(=O)[C@]1(O)C2=O	ZINC000004715217	552472520	/nfs/dbraw/zinc/47/25/20/552472520.db2.gz	GEQUJUGGMPUIJI-HMTQACMUSA-N	0	0	575.578	0.650	40	30		KCEBRN
Cc1c2cccc(O)c2c(O)c2c1C[C@@H]1[C@@H]([NH+](C)C)C([O-])=C(C(=O)NCNc3ccc(C(N)=O)cn3)C(=O)[C@]1(O)C2=O	ZINC000004715218	552472533	/nfs/dbraw/zinc/47/25/33/552472533.db2.gz	GEQUJUGGMPUIJI-VSUWZMIJSA-N	0	0	575.578	0.650	40	30		KCEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3ncnc4NC=O)[C@@H](OC=O)[C@H]2OC=O)cc1	ZINC000004994751	552491630	/nfs/dbraw/zinc/49/16/30/552491630.db2.gz	MDJJWKIMHFERMP-HSSOGYSNSA-N	0	0	505.465	0.089	40	30		KCEBRN
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c3ncnc4NC=O)[C@@H](OC=O)[C@H]2OC=O)cc1	ZINC000004994752	552491598	/nfs/dbraw/zinc/49/15/98/552491598.db2.gz	MDJJWKIMHFERMP-JWWIWJDOSA-N	0	0	505.465	0.089	40	30		KCEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2O[C@@H](n3cnc4c3ncnc4NC=O)[C@@H](OC=O)[C@@H]2OC=O)cc1	ZINC000004994755	552491677	/nfs/dbraw/zinc/49/16/77/552491677.db2.gz	MDJJWKIMHFERMP-DFYYWFRZSA-N	0	0	505.465	0.089	40	30		KCEBRN
Cc1ccc(S(=O)(=O)OC[C@@H]2O[C@@H](n3cnc4c3ncnc4NC=O)[C@@H](OC=O)[C@@H]2OC=O)cc1	ZINC000004994757	552491615	/nfs/dbraw/zinc/49/16/15/552491615.db2.gz	MDJJWKIMHFERMP-DZIWXPPMSA-N	0	0	505.465	0.089	40	30		KCEBRN
N#Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(F)cc3)[C@@H](C(=O)N[C@H]3CCCNC3=O)C2)cc1	ZINC000005415623	552501694	/nfs/dbraw/zinc/50/16/94/552501694.db2.gz	BRFXJEUJVYJQCR-LEWJYISDSA-N	0	0	513.551	0.607	40	30	biogenic,in-vitro	KCEBRN
C=C[C@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1CC(=O)C[C@H](CCc2ccc(O)cc2)O1	ZINC000005519410	552503863	/nfs/dbraw/zinc/50/38/63/552503863.db2.gz	GGNFGJZLCXTJLH-QFJWBMNESA-N	0	0	578.611	0.480	40	30	biogenic,in-vitro	KCEBRN
C=C[C@@H]1[C@H](C[C@@H]2CC(=O)C[C@H](CCc3ccc(O)cc3)O2)C(C(=O)OC)=CO[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005519412	291647227	/nfs/dbraw/zinc/64/72/27/291647227.db2.gz	GGNFGJZLCXTJLH-XHKHXBQBSA-N	0	0	578.611	0.480	40	30	biogenic,in-vitro	KCEBRN
C=C[C@@H]1[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1C[C@@H]1CC(=O)C[C@H](CCc2ccc(O)cc2)O1	ZINC000005519415	291646924	/nfs/dbraw/zinc/64/69/24/291646924.db2.gz	GGNFGJZLCXTJLH-OTPOXHRFSA-N	0	0	578.611	0.480	40	30	biogenic,in-vitro	KCEBRN
C=C[C@H]1[C@H](C[C@@H]2CC(=O)C[C@H](CCc3ccc(O)cc3)O2)C(C(=O)OC)=CO[C@H]1O[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O	ZINC000005519417	552503881	/nfs/dbraw/zinc/50/38/81/552503881.db2.gz	GGNFGJZLCXTJLH-NFLPYEAJSA-N	0	0	578.611	0.480	40	30	biogenic,in-vitro	KCEBRN
C=CC[C@H]1OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]([C@H](C)CC)NC(=O)[C@H]2CCCN2C1=O	ZINC000005519996	552503922	/nfs/dbraw/zinc/50/39/22/552503922.db2.gz	XIYSEKITPHTMJT-JGELFBEGSA-N	0	0	577.723	0.846	40	30	biogenic,in-vitro	KCEBRN
C=CC[C@H]1OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)NC(=O)[C@H]2CCCN2C1=O	ZINC000005519998	552503876	/nfs/dbraw/zinc/50/38/76/552503876.db2.gz	XIYSEKITPHTMJT-RUHLZPOJSA-N	0	0	577.723	0.846	40	30	biogenic,in-vitro	KCEBRN
C=CC[C@H]1OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]2CCCN2C1=O	ZINC000005520003	552503938	/nfs/dbraw/zinc/50/39/38/552503938.db2.gz	XIYSEKITPHTMJT-PGHFCAIBSA-N	0	0	577.723	0.846	40	30	biogenic,in-vitro	KCEBRN
C=CC[C@H]1OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H]2CCCN2C1=O	ZINC000005520005	552503926	/nfs/dbraw/zinc/50/39/26/552503926.db2.gz	XIYSEKITPHTMJT-GUIPAGCOSA-N	0	0	577.723	0.846	40	30	biogenic,in-vitro	KCEBRN
CC[C@@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](C[C@@H]2CO2)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O	ZINC000005520011	552503909	/nfs/dbraw/zinc/50/39/09/552503909.db2.gz	NIAYGGCQOYIHAF-XWAVVWGJSA-N	0	0	593.722	0.059	40	30		KCEBRN
CC[C@H](C)[C@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](C[C@@H]2CO2)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O	ZINC000005520012	552503812	/nfs/dbraw/zinc/50/38/12/552503812.db2.gz	NIAYGGCQOYIHAF-PUMXMOFGSA-N	0	0	593.722	0.059	40	30		KCEBRN
CC[C@@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](C[C@@H]2CO2)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O	ZINC000005520018	552503853	/nfs/dbraw/zinc/50/38/53/552503853.db2.gz	NIAYGGCQOYIHAF-JVQYHYCXSA-N	0	0	593.722	0.059	40	30		KCEBRN
CC[C@H](C)[C@@H]1NC(=O)[C@H]2CCCN2C(=O)[C@@H](C[C@@H]2CO2)OC(=O)CCNC(=O)[C@@H](C)N(C)C(=O)[C@@H](C(C)C)N(C)C1=O	ZINC000005520020	552503901	/nfs/dbraw/zinc/50/39/01/552503901.db2.gz	NIAYGGCQOYIHAF-GSZMAKCDSA-N	0	0	593.722	0.059	40	30		KCEBRN
COC(=O)C(O)=C(C(=O)C(=O)Nc1ccc([N+](=O)[O-])cc1C#N)c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000005723743	552507710	/nfs/dbraw/zinc/50/77/10/552507710.db2.gz	ZHGRBNLMLOCOOQ-OAHLLOKOSA-N	0	0	508.359	0.645	40	30		KCEBRN
COc1ccc(C#CC[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)c2ccc(OC)c(OC)c2)cc1OC	ZINC000005807950	552509330	/nfs/dbraw/zinc/50/93/30/552509330.db2.gz	IKIFYAWQFDKTCM-XRSIHYKDSA-N	0	0	534.558	0.381	40	30		KCEBRN
COc1ccc(C#CC[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@H](O)c2ccc(OC)c(OC)c2)cc1OC	ZINC000005807952	552509380	/nfs/dbraw/zinc/50/93/80/552509380.db2.gz	IKIFYAWQFDKTCM-UDGBYNOFSA-N	0	0	534.558	0.381	40	30		KCEBRN
COc1ccc(C#CC[C@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)c2ccc(OC)c(OC)c2)cc1OC	ZINC000005807953	552509346	/nfs/dbraw/zinc/50/93/46/552509346.db2.gz	IKIFYAWQFDKTCM-MRLOQMQUSA-N	0	0	534.558	0.381	40	30		KCEBRN
COc1ccc(C#CC[C@@H](O[C@H]2O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]2O)[C@@H](O)c2ccc(OC)c(OC)c2)cc1OC	ZINC000005807955	552509341	/nfs/dbraw/zinc/50/93/41/552509341.db2.gz	IKIFYAWQFDKTCM-ZAIPYKEWSA-N	0	0	534.558	0.381	40	30		KCEBRN
C=CC[C@@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O	ZINC000005811148	552509782	/nfs/dbraw/zinc/50/97/82/552509782.db2.gz	XIYSEKITPHTMJT-CGRIZKAYSA-N	0	0	577.723	0.846	40	30	biogenic,in-vitro	KCEBRN
CSc1nc(N[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C	ZINC000005811691	552509791	/nfs/dbraw/zinc/50/97/91/552509791.db2.gz	SRZIGGDTXYROBB-AWBVABDLSA-N	0	0	584.604	0.679	40	30		KCEBRN
CSc1nc(N[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C	ZINC000005811692	552509826	/nfs/dbraw/zinc/50/98/26/552509826.db2.gz	SRZIGGDTXYROBB-BMDVIZQDSA-N	0	0	584.604	0.679	40	30		KCEBRN
CSc1nc(N[C@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C	ZINC000005811697	552509796	/nfs/dbraw/zinc/50/97/96/552509796.db2.gz	YQUJLRUXUSYSIY-DLQWRZRRSA-N	0	0	512.541	0.747	40	30		KCEBRN
CSc1nc(N[C@@H]2OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c(/N=C(\C)C(C)=O)c(=O)n1C	ZINC000005811699	552509853	/nfs/dbraw/zinc/50/98/53/552509853.db2.gz	YQUJLRUXUSYSIY-VYNCQSJSSA-N	0	0	512.541	0.747	40	30		KCEBRN
C=C(CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1	ZINC000006907018	552978880	/nfs/dbraw/zinc/97/88/80/552978880.db2.gz	CCBXLSSQLOKUNL-FYGOBUPKSA-N	0	0	572.563	0.500	40	30		KCEBRN
C=C(CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1	ZINC000006907019	552978842	/nfs/dbraw/zinc/97/88/42/552978842.db2.gz	CCBXLSSQLOKUNL-AWURVFNHSA-N	0	0	572.563	0.500	40	30		KCEBRN
C=C(CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1	ZINC000006907020	552978873	/nfs/dbraw/zinc/97/88/73/552978873.db2.gz	CCBXLSSQLOKUNL-ZDTBRNCWSA-N	0	0	572.563	0.500	40	30		KCEBRN
C=C(CO[C@H]1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]1O)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1	ZINC000006907021	552978877	/nfs/dbraw/zinc/97/88/77/552978877.db2.gz	CCBXLSSQLOKUNL-QVOUMFCJSA-N	0	0	572.563	0.500	40	30		KCEBRN
CCOC(=O)[C@@]1(C#N)[C@@H](c2cccc(I)c2)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21	ZINC000008442318	553043333	/nfs/dbraw/zinc/04/33/33/553043333.db2.gz	ZEQOOIMBIDRECL-ZKNHNOBHSA-N	0	0	506.300	0.925	40	30		KCEBRN
CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(I)c2)[C@@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21	ZINC000008442319	553043366	/nfs/dbraw/zinc/04/33/66/553043366.db2.gz	ZEQOOIMBIDRECL-ULMVMLMRSA-N	0	0	506.300	0.925	40	30		KCEBRN
CCOC(=O)[C@]1(C#N)[C@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1cccc(I)c1	ZINC000008442320	553043290	/nfs/dbraw/zinc/04/32/90/553043290.db2.gz	ZEQOOIMBIDRECL-NARAOEGZSA-N	0	0	506.300	0.925	40	30		KCEBRN
CCOC(=O)[C@@]1(C#N)[C@H]2C=CC(C(N)=O)=CN2[C@H](C(N)=O)[C@@H]1c1cccc(I)c1	ZINC000008442321	553043350	/nfs/dbraw/zinc/04/33/50/553043350.db2.gz	ZEQOOIMBIDRECL-OLPIVMHESA-N	0	0	506.300	0.925	40	30		KCEBRN
S=C(N/N=C/c1ccc2c(c1)OCO2)NN1CCN(NC(=S)N/N=C/c2ccc3c(c2)OCO3)CC1	ZINC000008618728	553102976	/nfs/dbraw/zinc/10/29/76/553102976.db2.gz	WXDKHFURGTVWSL-ASIDMNOUSA-N	0	0	528.620	0.888	40	30		KCEBRN
CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3cccc(O)c3C2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000008739986	553131538	/nfs/dbraw/zinc/13/15/38/553131538.db2.gz	CSKWWVYJAXDCIP-ANQOARCNSA-N	0	0	520.443	0.755	40	30		KCEBRN
CC(=O)OC[C@@H]1O[C@@H](OC2=CC(=O)c3cccc(O)c3C2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000008739987	553131568	/nfs/dbraw/zinc/13/15/68/553131568.db2.gz	CSKWWVYJAXDCIP-KGZUAYNTSA-N	0	0	520.443	0.755	40	30		KCEBRN
CC(=O)N[C@H]1[C@@H](O/N=C2\c3ccccc3N(C)C2=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000010271798	553331073	/nfs/dbraw/zinc/33/10/73/553331073.db2.gz	BBTZEMVLPXANPT-XPSMWIPBSA-N	0	0	505.480	0.040	40	30		KCEBRN
CC(=O)N[C@@H]1[C@@H](O/N=C2\c3ccccc3N(C)C2=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000010271799	553331098	/nfs/dbraw/zinc/33/10/98/553331098.db2.gz	BBTZEMVLPXANPT-PIMXWFLWSA-N	0	0	505.480	0.040	40	30		KCEBRN
CC(=O)N[C@H]1[C@@H](O/N=C2\c3ccccc3N(C)C2=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000010271800	553331076	/nfs/dbraw/zinc/33/10/76/553331076.db2.gz	BBTZEMVLPXANPT-CHVVDWOBSA-N	0	0	505.480	0.040	40	30		KCEBRN
CC(=O)N[C@@H]1[C@@H](O/N=C2\c3ccccc3N(C)C2=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000010271801	553331091	/nfs/dbraw/zinc/33/10/91/553331091.db2.gz	BBTZEMVLPXANPT-FSYUPWMJSA-N	0	0	505.480	0.040	40	30		KCEBRN
CCN1c2ccccc2/C(=N\O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)C1=O	ZINC000010271802	553331094	/nfs/dbraw/zinc/33/10/94/553331094.db2.gz	SHRSXHPTYPHVHS-NSORREAQSA-N	0	0	519.507	0.430	40	30		KCEBRN
CCN1c2ccccc2/C(=N\O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2NC(C)=O)C1=O	ZINC000010271803	553331238	/nfs/dbraw/zinc/33/12/38/553331238.db2.gz	SHRSXHPTYPHVHS-IDCPQYIOSA-N	0	0	519.507	0.430	40	30		KCEBRN
CCN1c2ccccc2/C(=N\O[C@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)C1=O	ZINC000010271804	553331246	/nfs/dbraw/zinc/33/12/46/553331246.db2.gz	SHRSXHPTYPHVHS-WQTSUVTLSA-N	0	0	519.507	0.430	40	30		KCEBRN
CCN1c2ccccc2/C(=N\O[C@@H]2O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2NC(C)=O)C1=O	ZINC000010271805	553331236	/nfs/dbraw/zinc/33/12/36/553331236.db2.gz	SHRSXHPTYPHVHS-XLTPBOILSA-N	0	0	519.507	0.430	40	30		KCEBRN
CC(=O)N[C@H]1[C@@H](O/N=C2\c3cc(C)ccc3N(C)C2=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000010271806	553331179	/nfs/dbraw/zinc/33/11/79/553331179.db2.gz	GYOMRFJEJCJTAP-NSORREAQSA-N	0	0	519.507	0.348	40	30		KCEBRN
CC(=O)N[C@H]1[C@H](O/N=C2\c3cc(C)ccc3N(C)C2=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000010271807	553331217	/nfs/dbraw/zinc/33/12/17/553331217.db2.gz	GYOMRFJEJCJTAP-IDCPQYIOSA-N	0	0	519.507	0.348	40	30		KCEBRN
CC(=O)N[C@@H]1[C@@H](O/N=C2\c3cc(C)ccc3N(C)C2=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000010271808	553331273	/nfs/dbraw/zinc/33/12/73/553331273.db2.gz	GYOMRFJEJCJTAP-WQTSUVTLSA-N	0	0	519.507	0.348	40	30		KCEBRN
CC(=O)N[C@@H]1[C@H](O/N=C2\c3cc(C)ccc3N(C)C2=O)O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000010271809	553331230	/nfs/dbraw/zinc/33/12/30/553331230.db2.gz	GYOMRFJEJCJTAP-XLTPBOILSA-N	0	0	519.507	0.348	40	30		KCEBRN
CC(=O)N[C@H]1[C@@H](O/N=C2\c3cc(C)ccc3N(CCOc3ccccc3C)C2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000010271818	553331220	/nfs/dbraw/zinc/33/12/20/553331220.db2.gz	GSMYGJLDGDFBCP-QZVZSEEGSA-N	0	0	513.547	0.393	40	30		KCEBRN
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(CCOc2ccccc2C)C1=O	ZINC000010271819	553331197	/nfs/dbraw/zinc/33/11/97/553331197.db2.gz	GSMYGJLDGDFBCP-JIQLSQKRSA-N	0	0	513.547	0.393	40	30		KCEBRN
CC(=O)N[C@@H]1[C@@H](O/N=C2\c3cc(C)ccc3N(CCOc3ccccc3C)C2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000010271820	553331258	/nfs/dbraw/zinc/33/12/58/553331258.db2.gz	GSMYGJLDGDFBCP-QLUPMWMQSA-N	0	0	513.547	0.393	40	30		KCEBRN
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(CCOc2ccccc2C)C1=O	ZINC000010271821	553331223	/nfs/dbraw/zinc/33/12/23/553331223.db2.gz	GSMYGJLDGDFBCP-KVMBFCMNSA-N	0	0	513.547	0.393	40	30		KCEBRN
CC(=O)N[C@H]1[C@@H](O/N=C2\c3cc(C)ccc3N(CCOc3ccc(C)cc3)C2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000010271822	553331252	/nfs/dbraw/zinc/33/12/52/553331252.db2.gz	UDFOVKKOUWRRLB-QZVZSEEGSA-N	0	0	513.547	0.393	40	30		KCEBRN
CC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(CCOc2ccc(C)cc2)C1=O	ZINC000010271823	553331255	/nfs/dbraw/zinc/33/12/55/553331255.db2.gz	UDFOVKKOUWRRLB-JIQLSQKRSA-N	0	0	513.547	0.393	40	30		KCEBRN
CC(=O)N[C@@H]1[C@@H](O/N=C2\c3cc(C)ccc3N(CCOc3ccc(C)cc3)C2=O)O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000010271824	553331194	/nfs/dbraw/zinc/33/11/94/553331194.db2.gz	UDFOVKKOUWRRLB-QLUPMWMQSA-N	0	0	513.547	0.393	40	30		KCEBRN
CC(=O)N[C@H]1[C@H](O)[C@H](O)[C@H](CO)O[C@H]1O/N=C1\c2cc(C)ccc2N(CCOc2ccc(C)cc2)C1=O	ZINC000010271825	553331207	/nfs/dbraw/zinc/33/12/07/553331207.db2.gz	UDFOVKKOUWRRLB-KVMBFCMNSA-N	0	0	513.547	0.393	40	30		KCEBRN
COCC1=C(C(=O)O[C@@H](C)OC(=O)OC(C)C)N2C(=O)[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@@H]2SC1	ZINC000011615936	553339378	/nfs/dbraw/zinc/33/93/78/553339378.db2.gz	LTINZAODLRIQIX-DIIXDYEXSA-N	0	0	557.607	0.827	40	30	in-vitro	KCEBRN
COCC1=C(C(=O)O[C@H](C)OC(=O)OC(C)C)N2C(=O)[C@H](NC(=O)/C(=N\OC)c3csc(N)n3)[C@@H]2SC1	ZINC000011615937	553339425	/nfs/dbraw/zinc/33/94/25/553339425.db2.gz	LTINZAODLRIQIX-BYYBPHIESA-N	0	0	557.607	0.827	40	30		KCEBRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@@H]12)c1csc(N)n1	ZINC000011616418	1066292194	/nfs/dbraw/zinc/29/21/94/1066292194.db2.gz	DASYMCLQENWCJG-RZGLCWBTSA-N	0	0	511.582	0.840	40	30		KCEBRN
COCCCn1c(=O)/c(=C\c2ccc(SC)cc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1	ZINC000012528724	553384625	/nfs/dbraw/zinc/38/46/25/553384625.db2.gz	HOEFBRMKLOGJCL-OQLSJMBCSA-N	0	0	502.662	0.620	40	30		KCEBRN
CC(=O)OC[C@@H]1O[C@@H](OC2=CC(=O)c3cccc(O)c3C2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000012652697	553410027	/nfs/dbraw/zinc/41/00/27/553410027.db2.gz	CSKWWVYJAXDCIP-PIAWWSJMSA-N	0	0	520.443	0.755	40	30		KCEBRN
CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3cccc(O)c3C2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000012652703	553410019	/nfs/dbraw/zinc/41/00/19/553410019.db2.gz	CSKWWVYJAXDCIP-CJNUZUDLSA-N	0	0	520.443	0.755	40	30		KCEBRN
CC(=O)OC[C@@H]1O[C@@H](OC2=CC(=O)c3c(O)cccc3C2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000012656584	553410700	/nfs/dbraw/zinc/41/07/00/553410700.db2.gz	NDLVJKROXRAOQG-PIAWWSJMSA-N	0	0	520.443	0.755	40	30		KCEBRN
CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3c(O)cccc3C2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000012656587	553410579	/nfs/dbraw/zinc/41/05/79/553410579.db2.gz	NDLVJKROXRAOQG-CJNUZUDLSA-N	0	0	520.443	0.755	40	30		KCEBRN
CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C=O)CC(C)C	ZINC000014233122	291653120	/nfs/dbraw/zinc/65/31/20/291653120.db2.gz	MFXAGCQVWGPEJH-LRSLUSHPSA-N	0	0	555.717	0.718	40	30	biogenic,in-vitro	KCEBRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C[C@H](C[n+]3cccc4c3CCC4)S[C@H]12)c1csc(N)n1	ZINC000026892199	553822068	/nfs/dbraw/zinc/82/20/68/553822068.db2.gz	QKBOSOPGTMZQAW-MBKROJIOSA-O	0	0	515.597	0.289	40	30		KCEBRN
CO/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C[C@@H](C[n+]3cccc4c3CCC4)S[C@H]12)c1csc(N)n1	ZINC000026892204	553822001	/nfs/dbraw/zinc/82/20/01/553822001.db2.gz	QKBOSOPGTMZQAW-SAOLQBTBSA-O	0	0	515.597	0.289	40	30		KCEBRN
O=C1CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN(O)C(=O)CCC(=O)NCCCCCN1	ZINC000028539727	553842823	/nfs/dbraw/zinc/84/28/23/553842823.db2.gz	ABHHIGWFFMCQOC-UHFFFAOYSA-N	0	0	584.715	0.752	40	30	biogenic,in-vitro	KCEBRN
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)CC(C)C)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC000028969955	291661363	/nfs/dbraw/zinc/66/13/63/291661363.db2.gz	LPZSTPCYWWRQFU-VILODJCFSA-N	0	0	522.547	0.597	40	30	biogenic,in-vitro	KCEBRN
CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000029249103	1066292128	/nfs/dbraw/zinc/29/21/28/1066292128.db2.gz	FPZLLRFZJZRHSY-LFQAQTPQSA-N	0	0	585.658	0.513	40	30		KCEBRN
O=S(=O)(c1ccc(N2CCOCC2)c(NC(=S)N/N=C/c2ccc(O)c(O)c2O)c1)N1CCOCC1	ZINC000033861408	553975488	/nfs/dbraw/zinc/97/54/88/553975488.db2.gz	DNBPCXNASNOZTO-OEAKJJBVSA-N	0	0	537.620	0.981	40	30		KCEBRN
CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3c(O)cccc3C2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000033931861	553977369	/nfs/dbraw/zinc/97/73/69/553977369.db2.gz	NDLVJKROXRAOQG-ANQOARCNSA-N	0	0	520.443	0.755	40	30		KCEBRN
CC(=O)OC[C@@H]1O[C@@H](OC2=CC(=O)c3c(O)cccc3C2=O)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000033931862	553977354	/nfs/dbraw/zinc/97/73/54/553977354.db2.gz	NDLVJKROXRAOQG-KGZUAYNTSA-N	0	0	520.443	0.755	40	30		KCEBRN
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)OCOC(=O)C(C)(C)C)=C(C)CS[C@H]12)c1csc(N)n1	ZINC000034027229	553980338	/nfs/dbraw/zinc/98/03/38/553980338.db2.gz	DASYMCLQENWCJG-VCUHZILTSA-N	0	0	511.582	0.840	40	30	in-vitro	KCEBRN
COC(=O)[C@@]12OC[C@]34[C@H]1[C@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@@]1(C)[C@H]4[C@H](O)[C@@H]2O	ZINC000038806177	554277759	/nfs/dbraw/zinc/27/77/59/554277759.db2.gz	ZZZYHIMVKOHVIH-YZWYWRBLSA-N	0	0	520.531	0.517	40	30		KCEBRN
COC(=O)[C@@]12OC[C@]34[C@H]1[C@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@H](O)[C@@H]2O	ZINC000038806180	554277844	/nfs/dbraw/zinc/27/78/44/554277844.db2.gz	ZZZYHIMVKOHVIH-QAQZCGMJSA-N	0	0	520.531	0.517	40	30		KCEBRN
C=C(C)C(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO	ZINC000039613257	554279742	/nfs/dbraw/zinc/27/97/42/554279742.db2.gz	ANVPMFOXHJVWBT-UHFFFAOYSA-N	0	0	526.620	0.247	40	30		KCEBRN
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCCC4)CS[C@H]12)c1csc(N)n1	ZINC000045329625	554311287	/nfs/dbraw/zinc/31/12/87/554311287.db2.gz	YWKJNRNSJKEFMK-KJXIDEHUSA-O	0	0	529.624	0.681	40	30		KCEBRN
C=CC[C@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O	ZINC000049889039	554326910	/nfs/dbraw/zinc/32/69/10/554326910.db2.gz	XIYSEKITPHTMJT-OCCJOITDSA-N	0	0	577.723	0.846	40	30	biogenic,in-vitro	KCEBRN
COC(=O)[C@@]12OC[C@]34[C@H]1[C@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@@H]1C(C)C(=O)C(=O)C[C@@]1(C)[C@H]4[C@H](O)[C@@H]2O	ZINC000059364579	554392895	/nfs/dbraw/zinc/39/28/95/554392895.db2.gz	ZZZYHIMVKOHVIH-SSOVFDHWSA-N	0	0	520.531	0.517	40	30		KCEBRN
COC(=O)[C@@]12OC[C@]34[C@H]1[C@H](OC(=O)C=C(C)C)C(=O)O[C@@H]3C[C@@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@H](O)[C@@H]2O	ZINC000059364583	193896416	/nfs/dbraw/zinc/89/64/16/193896416.db2.gz	ZZZYHIMVKOHVIH-MVFYTEBSSA-N	0	0	520.531	0.517	40	30		KCEBRN
COC[C@H](NC(=O)c1cnc(C)s1)C(=O)N[C@@H](COC)C(=O)N[C@@H](Cc1ccccc1)C(=O)[C@]1(C)CO1	ZINC000064504047	554511403	/nfs/dbraw/zinc/51/14/03/554511403.db2.gz	SWZXEVABPLUDIO-NUDCOPPTSA-N	0	0	532.619	0.413	40	30		KCEBRN
CC(C)OC[C@@H]1O[C@H](O[C@@H]2OCC[C@H]3[C@H](OC(=O)c4ccc(O)cc4)[C@@H]4O[C@]4(CO)[C@H]32)[C@@H](O)[C@H](O)[C@H]1OC(C)C	ZINC000068569479	554539724	/nfs/dbraw/zinc/53/97/24/554539724.db2.gz	NDJHSYAYSHRPJZ-YOELEHEQSA-N	0	0	568.616	0.722	40	30		KCEBRN
C[C@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O	ZINC000070691690	553608284	/nfs/dbraw/zinc/60/82/84/553608284.db2.gz	HULMNSIAKWANQO-PZXOABCJSA-N	0	0	550.645	0.750	40	30	biogenic	KCEBRN
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000070698531	553614429	/nfs/dbraw/zinc/61/44/29/553614429.db2.gz	HULMNSIAKWANQO-MDODRSICSA-N	0	0	550.645	0.750	40	30	biogenic	KCEBRN
C[C@@H]1O[C@@H](O[C@H]2CC[C@]3(C=O)[C@H]4CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000070698540	553614457	/nfs/dbraw/zinc/61/44/57/553614457.db2.gz	HULMNSIAKWANQO-QNXQPPSZSA-N	0	0	550.645	0.750	40	30	biogenic	KCEBRN
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000070712435	553634213	/nfs/dbraw/zinc/63/42/13/553634213.db2.gz	HULMNSIAKWANQO-RIYQTZSLSA-N	0	0	550.645	0.750	40	30	biogenic	KCEBRN
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000070712439	553634198	/nfs/dbraw/zinc/63/41/98/553634198.db2.gz	HULMNSIAKWANQO-XSTSMVBLSA-N	0	0	550.645	0.750	40	30	biogenic	KCEBRN
C/C(=C\C(=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O)CCCCn1c(=O)c2c(ncn2C)n(C)c1=O	ZINC000072131532	553643148	/nfs/dbraw/zinc/64/31/48/553643148.db2.gz	JZAQVESYNLRDBT-SAPNQHFASA-N	0	0	538.609	0.737	40	30	in-vitro	KCEBRN
Cc1c2cccc(O)c2c(O)c2c1C[C@H]1[C@@H]([NH+](C)C)C([O-])=C(C(=O)NCNc3ccc(C(N)=O)cn3)C(=O)[C@]1(O)C2=O	ZINC000072430698	553652168	/nfs/dbraw/zinc/65/21/68/553652168.db2.gz	GEQUJUGGMPUIJI-NSAOEMHISA-N	0	0	575.578	0.650	40	30		KCEBRN
CC(=O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C	ZINC000073165086	290687594	/nfs/dbraw/zinc/68/75/94/290687594.db2.gz	ZRNZYSQTUUUEOQ-ZCDXCMHTSA-N	0	0	562.656	0.820	40	30	biogenic,in-vitro	KCEBRN
C=CC[C@@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)[C@@H]2CCCN2C1=O	ZINC000073312518	291645312	/nfs/dbraw/zinc/64/53/12/291645312.db2.gz	XIYSEKITPHTMJT-HFWOUJIZSA-N	0	0	577.723	0.846	40	30	biogenic,in-vitro	KCEBRN
CCCCCCCCCC=CC=CC(=O)NCC(=O)N[C@@H]1[C@H](O)[C@H](O)[C@H](Nc2ncnc3nc[nH]c32)O[C@@H]1[C@H](O)CO	ZINC000073332197	553653305	/nfs/dbraw/zinc/65/33/05/553653305.db2.gz	LQIPDFIUPOYMPR-GXPANQAJSA-N	0	0	589.694	0.419	40	30	in-vitro	KCEBRN
C=CCO[C@@H]1[C@@H](NC(C)=O)[C@@H](OCc2ccccc2)O[C@H](COCc2ccccc2)[C@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O	ZINC000077272465	553656979	/nfs/dbraw/zinc/65/69/79/553656979.db2.gz	FCKVPVFZZXCEPV-VRCCGHJXSA-N	0	0	603.665	0.406	40	30	in-vitro	KCEBRN
CC(=O)O[C@H]1OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@@H](OCc2ccccc2)[C@H]1OC(C)=O	ZINC000077291345	553659148	/nfs/dbraw/zinc/65/91/48/553659148.db2.gz	ZEVFGCXHAWLZAT-SQNIBIBYSA-N	0	0	510.539	0.114	40	30	in-vitro	KCEBRN
CC(=O)O[C@H]1[C@H](OC(C)=O)OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H]1OCc1ccccc1	ZINC000077291348	553659136	/nfs/dbraw/zinc/65/91/36/553659136.db2.gz	ZEVFGCXHAWLZAT-FGTMMUONSA-N	0	0	510.539	0.114	40	30	in-vitro	KCEBRN
COC1=CC([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O	ZINC000077292366	553659691	/nfs/dbraw/zinc/65/96/91/553659691.db2.gz	SBLYXIKLMHGUJZ-FMEAWWTOSA-N	0	0	572.519	0.176	40	30	in-man	KCEBRN
COC1=CC([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O	ZINC000077292367	553659695	/nfs/dbraw/zinc/65/96/95/553659695.db2.gz	SBLYXIKLMHGUJZ-CVVBPBLLSA-N	0	0	572.519	0.176	40	30	in-vitro	KCEBRN
COC1=CC([C@@H]2c3cc4c(cc3[C@@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O	ZINC000077292373	553659645	/nfs/dbraw/zinc/65/96/45/553659645.db2.gz	SBLYXIKLMHGUJZ-GBMFZNGPSA-N	0	0	572.519	0.176	40	30	in-vitro	KCEBRN
COC1=CC([C@@H]2c3cc4c(cc3[C@H](O[C@@H]3O[C@@H]5CO[C@@H](C)O[C@H]5[C@H](O)[C@H]3O)[C@@H]3COC(=O)[C@@H]32)OCO4)=CC(=O)C1=O	ZINC000077292374	553659679	/nfs/dbraw/zinc/65/96/79/553659679.db2.gz	SBLYXIKLMHGUJZ-ITCLLBKNSA-N	0	0	572.519	0.176	40	30	in-vitro	KCEBRN
CCCCCCCCC[C@@H](O)CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C=O)CC(C)C	ZINC000085599955	291652855	/nfs/dbraw/zinc/65/28/55/291652855.db2.gz	MFXAGCQVWGPEJH-CZYKHXBRSA-N	0	0	555.717	0.718	40	30	biogenic,in-vitro	KCEBRN
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OCC[C@H]3[C@H](OC(=O)c4ccc(OC(C)=O)cc4)[C@@H]4O[C@]4(COC(C)=O)[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095100313	553698523	/nfs/dbraw/zinc/69/85/23/553698523.db2.gz	PQOCEHLFBYLODU-IFVPVEIWSA-N	0	0	736.676	0.930	40	30		KCEBRN
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H]1CC[NH+]=C(N)N1)C(=O)N[C@H](C=O)Cc1ccccc1	ZINC000095670528	553707004	/nfs/dbraw/zinc/70/70/04/553707004.db2.gz	OLVPQBGMUGIKIW-KTHKBMNISA-N	0	0	607.712	0.694	40	30	in-vitro	KCEBRN
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@H]1CC[NH+]=C(N)N1)C(=O)N[C@H](C=O)Cc1ccccc1	ZINC000095670529	553707079	/nfs/dbraw/zinc/70/70/79/553707079.db2.gz	OLVPQBGMUGIKIW-JYTZNYAVSA-N	0	0	607.712	0.694	40	30	in-vitro	KCEBRN
CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3cccc(O)c3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095742408	553711819	/nfs/dbraw/zinc/71/18/19/553711819.db2.gz	CSKWWVYJAXDCIP-REXJZNOJSA-N	0	0	520.443	0.755	40	30		KCEBRN
CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3c(O)cccc3C2=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000095742410	553711860	/nfs/dbraw/zinc/71/18/60/553711860.db2.gz	NDLVJKROXRAOQG-REXJZNOJSA-N	0	0	520.443	0.755	40	30		KCEBRN
CC(C)(C)CC(=O)N1C[C@H]2O[C@@H](CC(=O)N[C@H]3C[C@@H](C(=O)N4CCO[C@H](C1)C4)N(Cc1ccc(C#N)cc1)C3)[C@H](O)[C@@H]2O	ZINC000097976522	553970628	/nfs/dbraw/zinc/97/06/28/553970628.db2.gz	SHNXBXZKXHUZOB-XATRQXDNSA-N	0	0	597.713	0.002	40	30		KCEBRN
COCCCn1c(=O)/c(=C/c2ccc(Br)cc2)s/c1=C(\C#N)C(=O)NCCN1CCOCC1	ZINC000097981814	553997313	/nfs/dbraw/zinc/99/73/13/553997313.db2.gz	MCCUNIGGEPJGGF-YKEOJURQSA-N	0	0	535.464	0.660	40	30		KCEBRN
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)NCCN3CCOCC3)n(-c3ccccc3F)c2=O)cc1	ZINC000097981929	553998208	/nfs/dbraw/zinc/99/82/08/553998208.db2.gz	SZXZOLAGQWYIMW-SAKKEUGESA-N	0	0	536.585	0.776	40	30		KCEBRN
COCCCn1c(=O)/c(=C/c2ccc(SC)cc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1	ZINC000097993621	554031273	/nfs/dbraw/zinc/03/12/73/554031273.db2.gz	HOEFBRMKLOGJCL-JPVVWYJXSA-N	0	0	502.662	0.620	40	30		KCEBRN
CO/N=C\[C@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1	ZINC000100004267	554177766	/nfs/dbraw/zinc/17/77/66/554177766.db2.gz	JPCJLZZTGSLWOE-QWAIDEJBSA-O	0	0	529.624	0.656	40	30		KCEBRN
CO/N=C\[C@@H](C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1	ZINC000100004268	554177710	/nfs/dbraw/zinc/17/77/10/554177710.db2.gz	JPCJLZZTGSLWOE-UELBOBRZSA-O	0	0	529.624	0.656	40	30		KCEBRN
CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100022633	554182187	/nfs/dbraw/zinc/18/21/87/554182187.db2.gz	ZXGBRIBPJBHLMO-SBMFAFPZSA-N	0	0	585.658	0.357	40	30	in-vitro	KCEBRN
CC(=O)O[C@@H]1OC(COS(C)(=O)=O)(COS(C)(=O)=O)[C@H](OCc2ccccc2)[C@@H]1OC(C)=O	ZINC000100186341	554242972	/nfs/dbraw/zinc/24/29/72/554242972.db2.gz	ZEVFGCXHAWLZAT-RCCFBDPRSA-N	0	0	510.539	0.114	40	30		KCEBRN
Cc1ccc(S(=O)(=O)NC[C@H](OS(C)(=O)=O)[C@H](CNS(=O)(=O)c2ccc(C)cc2)OS(C)(=O)=O)cc1	ZINC000100253666	554263767	/nfs/dbraw/zinc/26/37/67/554263767.db2.gz	ZSFFBNLCVMNDCK-PMACEKPBSA-N	0	0	584.716	0.250	40	30		KCEBRN
CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@]3(O)C(=O)C1=C2[O-]	ZINC000100342968	554328280	/nfs/dbraw/zinc/32/82/80/554328280.db2.gz	SOVUOXKZCCAWOJ-AVRMYTHASA-N	0	0	585.658	0.357	40	30		KCEBRN
CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@]3(O)C(=O)C1=C2[O-]	ZINC000100342977	554328468	/nfs/dbraw/zinc/32/84/68/554328468.db2.gz	SOVUOXKZCCAWOJ-FQJDDDMPSA-N	0	0	585.658	0.357	40	30		KCEBRN
CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@]3(O)C(=O)C1=C2[O-]	ZINC000100342984	554328509	/nfs/dbraw/zinc/32/85/09/554328509.db2.gz	SOVUOXKZCCAWOJ-MSJKHNJRSA-N	0	0	585.658	0.357	40	30		KCEBRN
CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@]3(O)C(=O)C1=C2[O-]	ZINC000100342991	554328496	/nfs/dbraw/zinc/32/84/96/554328496.db2.gz	SOVUOXKZCCAWOJ-ZQNIFDBMSA-N	0	0	585.658	0.357	40	30		KCEBRN
CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@@H]1C[C@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100453052	562807143	/nfs/dbraw/zinc/80/71/43/562807143.db2.gz	FPZLLRFZJZRHSY-MBEZNTRQSA-N	0	0	585.658	0.513	40	30		KCEBRN
CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000100453056	1066293128	/nfs/dbraw/zinc/29/31/28/1066293128.db2.gz	FPZLLRFZJZRHSY-RCFZYIOVSA-N	0	0	585.658	0.513	40	30		KCEBRN
COC(=O)c1c(C#N)c2n(c1C(=O)OC)-c1ccccc1N1[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@@H](C(=O)OC)[C@]21C(=O)OC	ZINC000100694516	554450723	/nfs/dbraw/zinc/45/07/23/554450723.db2.gz	XLJIXOGFVVYKJJ-SYRQCANASA-N	0	0	583.506	0.244	40	30		KCEBRN
O=[N+]([O-])c1cccc(S(=O)(=O)O[C@H]2CS(=O)(=O)C[C@H]2OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000100747795	554465561	/nfs/dbraw/zinc/46/55/61/554465561.db2.gz	VJYMCOUEEBNABE-IYBDPMFKSA-N	0	0	522.491	0.779	40	30		KCEBRN
O=[N+]([O-])c1cccc(S(=O)(=O)O[C@@H]2CS(=O)(=O)C[C@H]2OS(=O)(=O)c2cccc([N+](=O)[O-])c2)c1	ZINC000100847922	554491440	/nfs/dbraw/zinc/49/14/40/554491440.db2.gz	VJYMCOUEEBNABE-HZPDHXFCSA-N	0	0	522.491	0.779	40	30		KCEBRN
C=C[C@@H]1[C@H](O[C@H]2O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)OC=C(C(=O)OC)[C@H]1C1OCCO1	ZINC000101132581	554650506	/nfs/dbraw/zinc/65/05/06/554650506.db2.gz	GAMJFBCDYFNXRU-FBYDZNICSA-N	0	0	586.543	0.291	40	30		KCEBRN
C=C[C@H]1[C@@H](C2OCCO2)C(C(=O)OC)=CO[C@H]1O[C@H]1O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000101132591	554650542	/nfs/dbraw/zinc/65/05/42/554650542.db2.gz	GAMJFBCDYFNXRU-OJOKVDFSSA-N	0	0	586.543	0.291	40	30		KCEBRN
CC(=O)N[C@@H]1[C@@H](OS(C)(=O)=O)[C@H](OS(C)(=O)=O)[C@@H](CSC(C)=O)O[C@@H]1OCc1ccccc1	ZINC000101135675	554651345	/nfs/dbraw/zinc/65/13/45/554651345.db2.gz	MRNSOUPJSSLCIM-NNIGNNQHSA-N	0	0	525.623	0.402	40	30		KCEBRN
C=CCn1c(SCCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)nc2c1c(=O)[nH]c(=O)n2C	ZINC000101364159	554743547	/nfs/dbraw/zinc/74/35/47/554743547.db2.gz	KTBPRTCJTFJSQC-UHFFFAOYSA-N	0	0	523.373	0.291	40	30		KCEBRN
CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@@H]1CC[NH+]=C(N)N1)C(=O)N[C@H](C=O)Cc1ccccc1	ZINC000102179316	554893593	/nfs/dbraw/zinc/89/35/93/554893593.db2.gz	OLVPQBGMUGIKIW-ROMXMSMSSA-N	0	0	607.712	0.694	40	30	in-vitro	KCEBRN
COC(=O)c1ccc(/C=c2/s/c(=C(/C#N)C(=O)NCCN3CCOCC3)n(-c3ccccc3F)c2=O)cc1	ZINC000102962939	555179134	/nfs/dbraw/zinc/17/91/34/555179134.db2.gz	SZXZOLAGQWYIMW-JKESBKQOSA-N	0	0	536.585	0.776	40	30		KCEBRN
COCCCn1c(=O)/c(=C/c2ccc(Br)cc2)s/c1=C(/C#N)C(=O)NCCN1CCOCC1	ZINC000102963275	555179413	/nfs/dbraw/zinc/17/94/13/555179413.db2.gz	MCCUNIGGEPJGGF-QCTOZEGWSA-N	0	0	535.464	0.660	40	30		KCEBRN
C=CC[C@@H]1OC(=O)CCNC(=O)[C@H](C)N(C)C(=O)[C@H](C(C)C)N(C)C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H]2CCCN2C1=O	ZINC000103076601	555255673	/nfs/dbraw/zinc/25/56/73/555255673.db2.gz	XIYSEKITPHTMJT-KXXUDAHISA-N	0	0	577.723	0.846	40	30	biogenic,in-vitro	KCEBRN
S=C(N/N=C\c1ccc2c(c1)OCO2)NN1CCN(NC(=S)N/N=C\c2ccc3c(c2)OCO3)CC1	ZINC000104062961	571372060	/nfs/dbraw/zinc/37/20/60/571372060.db2.gz	WXDKHFURGTVWSL-CBSQCECLSA-N	0	0	528.620	0.888	40	30		KCEBRN
S=C(N/N=C/c1ccc2c(c1)OCO2)NN1CCN(NC(=S)N/N=C\c2ccc3c(c2)OCO3)CC1	ZINC000104062964	571372057	/nfs/dbraw/zinc/37/20/57/571372057.db2.gz	WXDKHFURGTVWSL-QEUMEHMPSA-N	0	0	528.620	0.888	40	30		KCEBRN
Cc1ccc(S(=O)(=O)NC[C@@H](OS(C)(=O)=O)[C@H](CNS(=O)(=O)c2ccc(C)cc2)OS(C)(=O)=O)cc1	ZINC000104066217	571372181	/nfs/dbraw/zinc/37/21/81/571372181.db2.gz	ZSFFBNLCVMNDCK-BGYRXZFFSA-N	0	0	584.716	0.250	40	30		KCEBRN
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CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000198575993	571568108	/nfs/dbraw/zinc/56/81/08/571568108.db2.gz	SOVUOXKZCCAWOJ-RCFZYIOVSA-N	0	0	585.658	0.357	40	30		KCEBRN
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CN(C)c1cc(NC(=O)C[NH2+]C(C)(C)C)c(O)c2c1C[C@@H]1C[C@@H]3[C@@H]([NH+](C)C)C([O-])=C(C(N)=O)C(=O)[C@@]3(O)C(=O)C1=C2[O-]	ZINC000252586795	572265659	/nfs/dbraw/zinc/26/56/59/572265659.db2.gz	SOVUOXKZCCAWOJ-CAOKCPENSA-N	0	0	585.658	0.357	40	30		KCEBRN
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C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000253499176	572293295	/nfs/dbraw/zinc/29/32/95/572293295.db2.gz	XMNREHIXCIWCGI-WOSNQIAKSA-N	0	0	536.618	0.362	40	30		KCEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O[C@@H]5OC[C@H](O)[C@H](O)[C@@H]5O)CC[C@]34C=O)[C@@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000253499179	572293257	/nfs/dbraw/zinc/29/32/57/572293257.db2.gz	XMNREHIXCIWCGI-XYHAQNMLSA-N	0	0	536.618	0.362	40	30		KCEBRN
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C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000253530327	572298249	/nfs/dbraw/zinc/29/82/49/572298249.db2.gz	HULMNSIAKWANQO-HNHQRICYSA-N	0	0	550.645	0.750	40	30		KCEBRN
C[C@@H]1O[C@@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@@]5(O)[C@@H]4CC[C@@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000253530328	572298261	/nfs/dbraw/zinc/29/82/61/572298261.db2.gz	HULMNSIAKWANQO-KCSNDWOGSA-N	0	0	550.645	0.750	40	30		KCEBRN
C=C[C@@H]1[C@@H](C[C@@H]2CC(=O)C[C@@H](CCc3ccc(O)cc3)O2)C(C(=O)OC)=CO[C@@H]1O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000253532150	560038119	/nfs/dbraw/zinc/03/81/19/560038119.db2.gz	GGNFGJZLCXTJLH-BHKOMBGFSA-N	0	0	578.611	0.480	40	30	biogenic,in-vitro	KCEBRN
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CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)N[C@H](CCC(=O)[O-])C(=O)NCC(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)Nc1ccc([N+](=O)[O-])cc1	ZINC000256016961	572305135	/nfs/dbraw/zinc/30/51/35/572305135.db2.gz	ZYECEUZMVSGTMR-UAUZMGQXSA-N	0	0	697.750	0.382	40	30		KCEBRN
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Nc1nc2c(nc([N-][NH+]=Cc3ccc(N4CCCCC4)c([N+](=O)[O-])c3)n2[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)c(=O)[nH]1	ZINC000257346823	572320433	/nfs/dbraw/zinc/32/04/33/572320433.db2.gz	ZYCZTSUYBWTLDM-VHVSHMJVSA-N	0	0	529.514	0.070	40	30		KCEBRN
CC(=O)O[C@H]1[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000257347194	572320821	/nfs/dbraw/zinc/32/08/21/572320821.db2.gz	YQYLQFFSKUEVTF-FWEWCHRDSA-N	0	0	838.897	0.287	40	30		KCEBRN
CC(=O)O[C@H]1[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000257347195	572320744	/nfs/dbraw/zinc/32/07/44/572320744.db2.gz	YQYLQFFSKUEVTF-RRWLKXJLSA-N	0	0	838.897	0.287	40	30		KCEBRN
CC(=O)O[C@H]1[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](CO[C@@H]2O[C@H](C)[C@@H](O)[C@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000257347196	572320739	/nfs/dbraw/zinc/32/07/39/572320739.db2.gz	YQYLQFFSKUEVTF-SMLILQRZSA-N	0	0	838.897	0.287	40	30		KCEBRN
CC(=O)O[C@H]1[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@H]4CC[C@@]3(O)C2)O[C@@H](CO[C@@H]2O[C@H](C)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000257347197	572320796	/nfs/dbraw/zinc/32/07/96/572320796.db2.gz	YQYLQFFSKUEVTF-UEDBCVEOSA-N	0	0	838.897	0.287	40	30		KCEBRN
CC[C@@H](C)[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@H]1CC[NH+]=C(N)N1)C(=O)N[C@H](C=O)Cc1ccccc1	ZINC000299817239	572138822	/nfs/dbraw/zinc/13/88/22/572138822.db2.gz	OLVPQBGMUGIKIW-CMXXHOFESA-N	0	0	607.712	0.694	40	30	in-vitro	KCEBRN
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)CC(C)C)C(=O)O[C@H]3C[C@@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@@H]4[C@@H](O)[C@@H]2O	ZINC000299817623	572139559	/nfs/dbraw/zinc/13/95/59/572139559.db2.gz	LPZSTPCYWWRQFU-CPVVBSOQSA-N	0	0	522.547	0.597	40	30	biogenic,in-vitro	KCEBRN
COC(=O)[C@]12OC[C@@]34[C@@H]1[C@H](OC(=O)CC(C)C)C(=O)O[C@H]3C[C@@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@@H]4[C@@H](O)[C@@H]2O	ZINC000299817624	572139666	/nfs/dbraw/zinc/13/96/66/572139666.db2.gz	LPZSTPCYWWRQFU-DCEKBBEWSA-N	0	0	522.547	0.597	40	30	biogenic,in-vitro	KCEBRN
COC(=O)[C@]12OC[C@@]34[C@@H]1[C@@H](OC(=O)CC(C)C)C(=O)O[C@H]3C[C@@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@@H]4[C@@H](O)[C@@H]2O	ZINC000299817625	572139588	/nfs/dbraw/zinc/13/95/88/572139588.db2.gz	LPZSTPCYWWRQFU-OOEJMUCLSA-N	0	0	522.547	0.597	40	30	biogenic,in-vitro	KCEBRN
COC(=O)[C@]12OC[C@@]34[C@H]1[C@H](OC(=O)CC(C)C)C(=O)O[C@H]3C[C@@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@@H]4[C@@H](O)[C@@H]2O	ZINC000299817626	572139655	/nfs/dbraw/zinc/13/96/55/572139655.db2.gz	LPZSTPCYWWRQFU-UGOGCWPYSA-N	0	0	522.547	0.597	40	30	biogenic,in-vitro	KCEBRN
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@@H](O)[C@H]1O	ZINC000301054302	572142673	/nfs/dbraw/zinc/14/26/73/572142673.db2.gz	HULMNSIAKWANQO-RIENMWFMSA-N	0	0	550.645	0.750	40	30		KCEBRN
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@H]1O	ZINC000301054303	572142679	/nfs/dbraw/zinc/14/26/79/572142679.db2.gz	HULMNSIAKWANQO-VCUIWDSVSA-N	0	0	550.645	0.750	40	30		KCEBRN
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@H](O)[C@@H]1O	ZINC000301054304	572142681	/nfs/dbraw/zinc/14/26/81/572142681.db2.gz	HULMNSIAKWANQO-YVANGWTASA-N	0	0	550.645	0.750	40	30		KCEBRN
C[C@@H]1O[C@H](O[C@@H]2CC[C@]3(C=O)[C@@H]4CC[C@]5(C)[C@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@H]4CC[C@]3(O)C2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000301054305	572142676	/nfs/dbraw/zinc/14/26/76/572142676.db2.gz	HULMNSIAKWANQO-ZYPCQTOFSA-N	0	0	550.645	0.750	40	30		KCEBRN
COC[C@@H](NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1)C(=O)N[C@H](Cc1ccccc1)C(=O)[C@]1(C)CO1	ZINC000301055045	572143043	/nfs/dbraw/zinc/14/30/43/572143043.db2.gz	SWZXEVABPLUDIO-FRBSRZPYSA-N	0	0	532.619	0.413	40	30	in-vitro	KCEBRN
COC[C@@H](NC(=O)[C@H](COC)NC(=O)c1cnc(C)s1)C(=O)N[C@H](Cc1ccccc1)C(=O)[C@@]1(C)CO1	ZINC000301055046	572143261	/nfs/dbraw/zinc/14/32/61/572143261.db2.gz	SWZXEVABPLUDIO-UHYQSWOWSA-N	0	0	532.619	0.413	40	30		KCEBRN
COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1Oc1nc(N2CCOCC2)nc(N2CCOCC2)n1	ZINC000408976713	1066280267	/nfs/dbraw/zinc/28/02/67/1066280267.db2.gz	SLAGADWPLCVTMM-NJZRLIGZSA-N	0	0	664.728	0.650	40	30		KCEBRN
COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)N1CCOCC1	ZINC000409194330	1066281039	/nfs/dbraw/zinc/28/10/39/1066281039.db2.gz	KCFAOXQJGDYSFX-ONUIUJJFSA-N	0	0	542.597	0.237	40	30		KCEBRN
CCOc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCC(=O)N1CCOCC1	ZINC000409194465	1066281112	/nfs/dbraw/zinc/28/11/12/1066281112.db2.gz	CDIVYCWDUIADOZ-IMRQLAEWSA-N	0	0	556.624	0.627	40	30		KCEBRN
CCOC(=O)COc1cc(CN=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OC	ZINC000409202471	1066281024	/nfs/dbraw/zinc/28/10/24/1066281024.db2.gz	STDAFECCFGGZOT-IWIPYMOSSA-N	0	0	501.544	0.941	40	30		KCEBRN
C[C@]1(N(CCNS(=O)(=O)c2cccc(C#N)c2)S(=O)(=O)c2cccc(C#N)c2)CCS(=O)(=O)C1	ZINC000575423084	1066234827	/nfs/dbraw/zinc/23/48/27/1066234827.db2.gz	NVRBBUMYNNAGQV-NRFANRHFSA-N	0	0	522.630	0.976	40	30		KCEBRN
C[C@@]1(N(CCNS(=O)(=O)c2cccc(C#N)c2)S(=O)(=O)c2cccc(C#N)c2)CCS(=O)(=O)C1	ZINC000575423087	1066234686	/nfs/dbraw/zinc/23/46/86/1066234686.db2.gz	NVRBBUMYNNAGQV-OAQYLSRUSA-N	0	0	522.630	0.976	40	30		KCEBRN
N#Cc1cccc(S(=O)(=O)NCCN([C@@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000575424901	1066235529	/nfs/dbraw/zinc/23/55/29/1066235529.db2.gz	VXQWPADLKLRZNZ-GOSISDBHSA-N	0	0	508.603	0.586	40	30		KCEBRN
N#Cc1cccc(S(=O)(=O)NCCN([C@H]2CCS(=O)(=O)C2)S(=O)(=O)c2cccc(C#N)c2)c1	ZINC000575424904	1066235646	/nfs/dbraw/zinc/23/56/46/1066235646.db2.gz	VXQWPADLKLRZNZ-SFHVURJKSA-N	0	0	508.603	0.586	40	30		KCEBRN
COC(=O)[C@@]12OC[C@]34[C@@H]1[C@H](OC(=O)CC(C)C)C(=O)O[C@H]3C[C@@H]1C(C)C(=O)C(=O)C[C@@]1(C)[C@@H]4[C@H](O)[C@H]2O	ZINC000584566998	1066236753	/nfs/dbraw/zinc/23/67/53/1066236753.db2.gz	LPZSTPCYWWRQFU-YDCQDUJGSA-N	0	0	522.547	0.597	40	30		KCEBRN
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C[C@H](C[n+]3cccc4c3CCC4)S[C@@H]12)c1csc(N)n1	ZINC000584577515	1066204244	/nfs/dbraw/zinc/20/42/44/1066204244.db2.gz	QKBOSOPGTMZQAW-LHBYGJIJSA-O	0	0	515.597	0.289	40	30		KCEBRN
CO/N=C(\C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C[C@@H](C[n+]3cccc4c3CCC4)S[C@@H]12)c1csc(N)n1	ZINC000584577518	1066204258	/nfs/dbraw/zinc/20/42/58/1066204258.db2.gz	QKBOSOPGTMZQAW-PTEXUSGFSA-O	0	0	515.597	0.289	40	30		KCEBRN
CC(=O)O[C@]12C[C@@H](C)[C@H](O)[C@H]1C=C(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@H]1[C@H](C=C(C)C2=O)C1(C)C	ZINC000958317943	1066282010	/nfs/dbraw/zinc/28/20/10/1066282010.db2.gz	WJZFXCPBSLOUNH-HKBPRGGLSA-N	0	0	538.634	0.630	40	30		KCEBRN
CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@H]1C=C(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@H]1[C@H](C=C(C)C2=O)C1(C)C	ZINC000958317944	1066281989	/nfs/dbraw/zinc/28/19/89/1066281989.db2.gz	WJZFXCPBSLOUNH-JOJJWIIRSA-N	0	0	538.634	0.630	40	30		KCEBRN
CC(=O)O[C@]12C[C@@H](C)[C@H](O)[C@H]1C=C(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@H]1[C@@H](C=C(C)C2=O)C1(C)C	ZINC000958317945	1066282153	/nfs/dbraw/zinc/28/21/53/1066282153.db2.gz	WJZFXCPBSLOUNH-KKTDWMAESA-N	0	0	538.634	0.630	40	30		KCEBRN
CC(=O)O[C@]12C[C@H](C)[C@H](O)[C@H]1C=C(CO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)CC[C@@H]1[C@@H](C=C(C)C2=O)C1(C)C	ZINC000958317946	1066282273	/nfs/dbraw/zinc/28/22/73/1066282273.db2.gz	WJZFXCPBSLOUNH-MGKYOZKQSA-N	0	0	538.634	0.630	40	30		KCEBRN
C=CCNC(=O)N1C[C@@H]2[C@H](C1)Oc1cc(C3CCN(C(C)=O)CC3)ccc1S(=O)(=O)NC[C@H](O)CN2C	ZINC001534612834	1066288097	/nfs/dbraw/zinc/28/80/97/1066288097.db2.gz	MKCIFHGQZCVRRJ-XJUOHMSHSA-N	0	0	535.667	0.324	40	30		KCEBRN
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCCOCCOCCOCCOCCOCCO)cc1	ZINC001542984441	1066288957	/nfs/dbraw/zinc/28/89/57/1066288957.db2.gz	BATSGAMYRXMKIU-UHFFFAOYSA-N	0	0	612.735	0.842	40	30		KCEBRN
C[C@H]1O[C@@H](O[C@H]2C=CC=CC=CC=CC[C@@H](C)OC(=O)C=C[C@H]3O[C@@H]3C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)[O-])[C@H](C2)O3)[C@@H](O)[C@@H]([NH3+])[C@H]1O	ZINC001547138053	1066289092	/nfs/dbraw/zinc/28/90/92/1066289092.db2.gz	NCXMLFZGDNKEPB-WXOATYRLSA-N	0	0	665.733	0.120	40	30		KCEBRN
C[C@@H]1O[C@H](O[C@@H]2C=CC=CC=CC=CC[C@@H](C)OC(=O)C=C[C@@H]3O[C@H]3C[C@@H](O)C[C@@]3(O)C[C@@H](O)[C@H](C(=O)[O-])[C@@H](C2)O3)[C@H](O)[C@@H]([NH3+])[C@@H]1O	ZINC001547139914	1066288985	/nfs/dbraw/zinc/28/89/85/1066288985.db2.gz	NCXMLFZGDNKEPB-AIIZWNEXSA-N	0	0	665.733	0.120	40	30		KCEBRN
C[C@@H]1O[C@H](O[C@H]2C=CC=CC=CC=CC[C@@H](C)OC(=O)C=C[C@@H]3O[C@H]3C[C@@H](O)C[C@@]3(O)C[C@@H](O)[C@H](C(=O)[O-])[C@@H](C2)O3)[C@H](O)[C@@H]([NH3+])[C@@H]1O	ZINC001547139915	1066289120	/nfs/dbraw/zinc/28/91/20/1066289120.db2.gz	NCXMLFZGDNKEPB-FBMUPFRESA-N	0	0	665.733	0.120	40	30		KCEBRN
C[C@H]1O[C@@H](O[C@H]2C=CC=CC=CC=CC[C@H](C)OC(=O)C=C[C@H]3O[C@@H]3C[C@H](O)C[C@]3(O)C[C@H](O)[C@@H](C(=O)[O-])[C@H](C2)O3)[C@@H](O)[C@@H]([NH3+])[C@@H]1O	ZINC001559604249	1066290939	/nfs/dbraw/zinc/29/09/39/1066290939.db2.gz	NCXMLFZGDNKEPB-WGNYBHOWSA-N	0	0	665.733	0.120	40	30		KCEBRN
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)C=C(C)C)C(=O)O[C@H]3C[C@@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC001560406259	1066290838	/nfs/dbraw/zinc/29/08/38/1066290838.db2.gz	ZZZYHIMVKOHVIH-YLAIPQESSA-N	0	0	520.531	0.517	40	30		KCEBRN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)[O-]	ZINC001569999076	1066290749	/nfs/dbraw/zinc/29/07/49/1066290749.db2.gz	TXVPSVUFROLQLW-GKIXMTHWSA-N	0	0	743.822	0.686	40	30		KCEBRN