smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C#CCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21	ZINC000069593078	518312683	/nfs/dbraw/zinc/31/26/83/518312683.db2.gz	JLVHOQREPCMLLM-QEQOIWAHSA-N	0	0	437.492	2.565	40	30		IFEBRN
C=C1C(=O)O[C@H]2CC(COC(=O)C(C)C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@@H]12	ZINC000035459302	518659234	/nfs/dbraw/zinc/65/92/34/518659234.db2.gz	AAHSTEUFCXJGIV-AUXSQSTDSA-N	0	0	436.501	2.895	40	30	biogenic,in-vitro	IFEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(OC)cc1	ZINC000013507135	518731904	/nfs/dbraw/zinc/73/19/04/518731904.db2.gz	ACTFVSXNZBCZEO-QFIPXVFZSA-N	0	0	439.512	2.833	40	30		IFEBRN
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000225040793	518804876	/nfs/dbraw/zinc/80/48/76/518804876.db2.gz	ZPINYGJFZUUGBY-UHFFFAOYSA-N	0	0	436.442	2.780	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(CC)cc1)S(C)(=O)=O	ZINC000220274587	518939201	/nfs/dbraw/zinc/93/92/01/518939201.db2.gz	SXBJNOGDDXFTSL-MRXNPFEDSA-N	0	0	429.542	2.958	40	30		IFEBRN
C=CCSc1nnc(NC(=O)CN(c2ccccc2OCC)S(C)(=O)=O)s1	ZINC000224203796	519086913	/nfs/dbraw/zinc/08/69/13/519086913.db2.gz	MDMJOUVFMZXBHJ-UHFFFAOYSA-N	0	0	428.561	2.620	40	30		IFEBRN
CCC[C@@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000036377945	520896012	/nfs/dbraw/zinc/89/60/12/520896012.db2.gz	VOVIALXJUBGFJZ-MOEZGEHJSA-N	0	0	430.541	2.717	40	30		IFEBRN
CCC[C@H]1O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	ZINC000253527956	521255822	/nfs/dbraw/zinc/25/58/22/521255822.db2.gz	VOVIALXJUBGFJZ-PJMDACOMSA-N	0	0	430.541	2.717	40	30		IFEBRN
CC(=O)N[C@@H](Cc1ccccc1F)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	ZINC000013565643	534568083	/nfs/dbraw/zinc/56/80/83/534568083.db2.gz	BXDRBKNELCIPCA-QFIPXVFZSA-N	0	0	437.519	2.542	40	30		IFEBRN
CCN1C(=O)[C@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1cccs1	ZINC000100973136	521533650	/nfs/dbraw/zinc/53/36/50/521533650.db2.gz	KIFVLHKLOJGIGL-XXADUYMVSA-N	0	0	441.531	2.925	40	30		IFEBRN
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(N(C)C)cc1)C1C(=O)C[C@@H](C)CC1=N2	ZINC000022608627	523248402	/nfs/dbraw/zinc/24/84/02/523248402.db2.gz	ZLPRUJZZNDCNCS-HXPMCKFVSA-N	0	0	427.530	2.877	40	30		IFEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318343	524018809	/nfs/dbraw/zinc/01/88/09/524018809.db2.gz	YMKSPBJHXBDBJS-QSDHIIRHSA-N	0	0	430.551	2.535	40	30		IFEBRN
Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1	ZINC000032507335	524243712	/nfs/dbraw/zinc/24/37/12/524243712.db2.gz	MEFQCUWQWROHFF-RRQHQGNBSA-N	0	0	432.542	2.974	40	30		IFEBRN
COc1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000084489137	524533901	/nfs/dbraw/zinc/53/39/01/524533901.db2.gz	MNYIMFIXJMNPHN-FGRRUMEVSA-N	0	0	430.551	2.929	40	30		IFEBRN
COc1cccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000032507255	526138043	/nfs/dbraw/zinc/13/80/43/526138043.db2.gz	NSXUCMBHVCQSDA-YTCPRFGJSA-N	0	0	430.551	2.848	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)cc(Cl)c1)[C@@H]1CCCO1	ZINC000008997162	527662412	/nfs/dbraw/zinc/66/24/12/527662412.db2.gz	XEVILXMDARFIPW-DLPRYXMGSA-N	0	0	435.354	2.774	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000009580417	555590967	/nfs/dbraw/zinc/59/09/67/555590967.db2.gz	MXRYBCAFOQBVRU-ZMXPYHLOSA-N	0	0	434.514	2.895	40	30		IFEBRN
CCOC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	ZINC000001758505	555712709	/nfs/dbraw/zinc/71/27/09/555712709.db2.gz	MGGJLUDZHXFKCV-PAFDXDHHSA-N	0	0	434.529	2.962	40	30		IFEBRN
O=C(COc1ccc2ccccc2c1/C=N/c1ccc2[nH]c(=O)[nH]c2c1)N1CCOCC1	ZINC000002242205	555761622	/nfs/dbraw/zinc/76/16/22/555761622.db2.gz	JWNOCVGEDZHYEI-AFUMVMLFSA-N	0	0	430.464	2.998	40	30		IFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000004428501	555994604	/nfs/dbraw/zinc/99/46/04/555994604.db2.gz	OGDQCSZNJSAJKD-IJUIUGIXSA-N	0	0	436.520	2.691	40	30	in-vitro	IFEBRN
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(S(=O)(=O)CCO)cc1	ZINC000006181195	556079578	/nfs/dbraw/zinc/07/95/78/556079578.db2.gz	BIVFUCQHGNGMNS-ZMOGYAJESA-N	0	0	434.477	2.890	40	30		IFEBRN
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1	ZINC000408704380	556109937	/nfs/dbraw/zinc/10/99/37/556109937.db2.gz	MQQXFOCQUVGXIJ-OAHLLOKOSA-N	0	0	432.498	2.816	40	30		IFEBRN
O=[N+]([O-])c1ccc(Cl)c(CN=Nc2nc3nonc3nc2Nc2ccc(F)cc2)c1	ZINC000408721685	556147554	/nfs/dbraw/zinc/14/75/54/556147554.db2.gz	XAQKGPWFSRNKHE-ZBKNUEDVSA-N	0	0	428.771	2.747	40	30		IFEBRN
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccc(OC)c4)c(=O)n32)cc1	ZINC000408731211	556186886	/nfs/dbraw/zinc/18/68/86/556186886.db2.gz	YRUAPSCQNPGUDZ-WVWKGNOCSA-N	0	0	434.517	2.841	40	30		IFEBRN
CO/N=C1/c2sccc2[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O	ZINC000008665763	556197526	/nfs/dbraw/zinc/19/75/26/556197526.db2.gz	JDHFUGJVMSDXFK-FJAPVNEESA-N	0	0	445.541	2.766	40	30		IFEBRN
COc1ccc(CN2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508358	556540066	/nfs/dbraw/zinc/54/00/66/556540066.db2.gz	HEIBDQWIRIQVJE-SFEJASTKSA-N	0	0	444.578	2.843	40	30		IFEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508361	556540072	/nfs/dbraw/zinc/54/00/72/556540072.db2.gz	ODTFTXXYKQSGMC-SBONIWPVSA-N	0	0	444.578	2.843	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(N(C)C)cc1	ZINC000033936363	556569643	/nfs/dbraw/zinc/56/96/43/556569643.db2.gz	CNLXETIZSUIMJV-MJWYBRSISA-N	0	0	426.513	2.929	40	30		IFEBRN
Oc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Br	ZINC000016384270	556604323	/nfs/dbraw/zinc/60/43/23/556604323.db2.gz	KXUJUHMLRYUVAR-UDWIEESQSA-N	0	0	432.326	2.986	40	30		IFEBRN
C=CCSc1nnc(NC(=O)CN(c2ccc(OC)c(Cl)c2)S(C)(=O)=O)s1	ZINC000224491533	556629579	/nfs/dbraw/zinc/62/95/79/556629579.db2.gz	FOKVPZCUXIOQQY-UHFFFAOYSA-N	0	0	448.979	2.883	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)s1	ZINC000225087376	556678080	/nfs/dbraw/zinc/67/80/80/556678080.db2.gz	AUJHDDFPOIOOHU-LLVKDONJSA-N	0	0	428.561	2.618	40	30		IFEBRN
Cn1c(Cn2ccc(C(F)(F)F)c(Oc3cc(Cl)cc(C#N)c3)c2=O)n[nH]c1=O	ZINC000072317283	556696077	/nfs/dbraw/zinc/69/60/77/556696077.db2.gz	ZIAOVIPSKUPPQW-UHFFFAOYSA-N	0	0	425.754	2.655	40	30	investigational	IFEBRN
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)c(OC)c1	ZINC000006239564	556830485	/nfs/dbraw/zinc/83/04/85/556830485.db2.gz	RVVBCVVYEZMTDH-HXUWFJFHSA-N	0	0	427.453	2.901	40	30		IFEBRN
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)c1	ZINC000006239616	556830583	/nfs/dbraw/zinc/83/05/83/556830583.db2.gz	OOHFJHHITBNRDQ-HXUWFJFHSA-N	0	0	427.453	2.901	40	30		IFEBRN
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)ccc1OS(=O)(=O)c1ccccc1	ZINC000408886711	556879391	/nfs/dbraw/zinc/87/93/91/556879391.db2.gz	IMCNYXPJOKDLMJ-RCCKNPSSSA-N	0	0	446.506	2.775	40	30		IFEBRN
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC)cc2Br)C(=O)NC1=S	ZINC000408901782	556882742	/nfs/dbraw/zinc/88/27/42/556882742.db2.gz	CDNBQWQWBJQTIO-YRNVUSSQSA-N	0	0	425.304	2.669	40	30		IFEBRN
C=CCN1C(=O)/C(=C/c2cc(OC)c(O)c(Cl)c2Br)C(=O)NC1=S	ZINC000408901835	556882869	/nfs/dbraw/zinc/88/28/69/556882869.db2.gz	HRGYJPPACQKPLJ-VMPITWQZSA-N	0	0	431.695	2.629	40	30		IFEBRN
C/N=C1/S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C(=O)N1C	ZINC000408929095	556893624	/nfs/dbraw/zinc/89/36/24/556893624.db2.gz	GXOWWOUAMDJUMW-VNTGNJGSSA-N	0	0	429.292	2.541	40	30		IFEBRN
CN1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+][N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CC1	ZINC000409006742	556916331	/nfs/dbraw/zinc/91/63/31/556916331.db2.gz	KOGVBYGWQKIQAZ-XDHOZWIPSA-N	0	0	429.393	2.609	40	30		IFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]3CC[C@@]21C	ZINC000257350166	557010552	/nfs/dbraw/zinc/01/05/52/557010552.db2.gz	VGWHXLPBXXDYHH-AJCKJUDKSA-N	0	0	448.556	2.955	40	30		IFEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1Cl	ZINC000409218489	557012918	/nfs/dbraw/zinc/01/29/18/557012918.db2.gz	VPDQGOBZICBMFJ-XGHPXPSOSA-N	0	0	434.901	2.684	40	30		IFEBRN
COc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc(Cl)c1OCC(N)=O	ZINC000409218521	557012957	/nfs/dbraw/zinc/01/29/57/557012957.db2.gz	JIQNZRZXFJAXMR-UHFFFAOYSA-N	0	0	430.888	2.914	40	30		IFEBRN
CCOc1c(I)cc(C=NN2C(=O)CSC2=S)cc1OC	ZINC000409330727	557064894	/nfs/dbraw/zinc/06/48/94/557064894.db2.gz	LQRNGWNJPYQFAG-UUASQNMZSA-N	0	0	436.296	2.893	40	30		IFEBRN
COC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC	ZINC000409341735	557069287	/nfs/dbraw/zinc/06/92/87/557069287.db2.gz	FHPJSZIXEGRWMI-NSHDSACASA-N	0	0	431.832	2.587	40	30		IFEBRN
CCOC(=O)[C@@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1OC	ZINC000409360343	557086539	/nfs/dbraw/zinc/08/65/39/557086539.db2.gz	PDWFYJYRODLKER-GFCCVEGCSA-N	0	0	445.859	2.977	40	30		IFEBRN
CSC1=NC(=O)C2c3ccccc3N[C@H](C3=CC(=O)C(=O)C(Br)=C3)N2N1	ZINC000588224914	557151440	/nfs/dbraw/zinc/15/14/40/557151440.db2.gz	URTFZNMBZXQSBM-HNNXBMFYSA-N	0	0	433.287	2.519	40	30		IFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(Br)cc3)N2N1	ZINC000588227063	557154017	/nfs/dbraw/zinc/15/40/17/557154017.db2.gz	LXDBJYCWCAYBGQ-KRWDZBQOSA-N	0	0	427.327	2.511	40	30		IFEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000095915210	557161338	/nfs/dbraw/zinc/16/13/38/557161338.db2.gz	AXCCGBUXBXBQJQ-ZWTLYLSISA-N	0	0	438.477	2.645	40	30		IFEBRN
Cn1c2nc(NN=Cc3c(F)cccc3Cl)n(CCc3ccccc3)c2c(=O)[nH]c1=O	ZINC000096306633	557196026	/nfs/dbraw/zinc/19/60/26/557196026.db2.gz	APGFKGOBEVCDGI-WYMPLXKRSA-N	0	0	440.866	2.905	40	30		IFEBRN
Cn1c2nc(NN=Cc3c(F)cccc3Cl)n(Cc3ccccc3F)c2c(=O)[nH]c1=O	ZINC000096306678	557196052	/nfs/dbraw/zinc/19/60/52/557196052.db2.gz	MWEHRORUULSHOF-PGGKNCGUSA-N	0	0	444.829	2.849	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(OC)cc1)S(C)(=O)=O	ZINC000220646624	557221915	/nfs/dbraw/zinc/22/19/15/557221915.db2.gz	SWXGJXOVYLFXQH-HXUWFJFHSA-N	0	0	445.541	2.794	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(C)cc2)cc1	ZINC000101301655	557286295	/nfs/dbraw/zinc/28/62/95/557286295.db2.gz	XTUQXJZAONZVGJ-SFEJASTKSA-N	0	0	444.578	2.843	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1	ZINC000101302035	557286313	/nfs/dbraw/zinc/28/63/13/557286313.db2.gz	GVTKZUZRDUJVHV-NSARFRHESA-N	0	0	444.578	2.843	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(C)cc2)cc1	ZINC000101301651	557286358	/nfs/dbraw/zinc/28/63/58/557286358.db2.gz	XTUQXJZAONZVGJ-SBONIWPVSA-N	0	0	444.578	2.843	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1	ZINC000101305864	557287154	/nfs/dbraw/zinc/28/71/54/557287154.db2.gz	OUGHJTGHPSRKOV-VAIHUBBGSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2OC)cc1	ZINC000101306817	557287494	/nfs/dbraw/zinc/28/74/94/557287494.db2.gz	ZYNJOSQETDSJRM-VAIHUBBGSA-N	0	0	446.550	2.548	40	30		IFEBRN
Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101309346	557287725	/nfs/dbraw/zinc/28/77/25/557287725.db2.gz	UEWBWULYZSJARA-QZDOXPCSSA-N	0	0	430.551	2.984	40	30		IFEBRN
COc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312588	557289221	/nfs/dbraw/zinc/28/92/21/557289221.db2.gz	FGGBSRYTZIGAFZ-QNVBTPIISA-N	0	0	432.523	2.619	40	30		IFEBRN
Cc1cc(Br)cc(C)c1N1C(=NC(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101313181	557289521	/nfs/dbraw/zinc/28/95/21/557289521.db2.gz	YJRGYDCAIDTYOB-MMTAYPJXSA-N	0	0	442.360	2.581	40	30		IFEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	ZINC000101316882	557290537	/nfs/dbraw/zinc/29/05/37/557290537.db2.gz	NIYTZZUAUHJQEA-NKTAYWHGSA-N	0	0	442.868	2.607	40	30		IFEBRN
CCCCOc1cccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000105358686	557331038	/nfs/dbraw/zinc/33/10/38/557331038.db2.gz	KRTPJMAFLUUXJI-POYDUOAFSA-N	0	0	438.571	2.646	40	30		IFEBRN
C=CCSc1nnc(NC(=O)CN(c2cccc(OCC)c2)S(C)(=O)=O)s1	ZINC000223785387	557370508	/nfs/dbraw/zinc/37/05/08/557370508.db2.gz	ILHYMZXHGWOCSY-UHFFFAOYSA-N	0	0	428.561	2.620	40	30		IFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	ZINC000033936451	557380885	/nfs/dbraw/zinc/38/08/85/557380885.db2.gz	CMYOFWFVLMKEEQ-OACQNMCBSA-N	0	0	443.496	2.967	40	30		IFEBRN
COc1cc([C@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O	ZINC000018271003	557497238	/nfs/dbraw/zinc/49/72/38/557497238.db2.gz	KXCWKQLZZOTILR-NRFANRHFSA-N	0	0	427.453	2.945	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000034092369	557811018	/nfs/dbraw/zinc/81/10/18/557811018.db2.gz	GKONDRLBMCUNPO-GCKAQTDUSA-N	0	0	441.480	2.982	40	30		IFEBRN
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2O)C[C@H](C)O1	ZINC000059523009	557827289	/nfs/dbraw/zinc/82/72/89/557827289.db2.gz	SUXQIUAVJPSNOQ-GTNFAZHKSA-N	0	0	434.474	2.544	40	30		IFEBRN
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c2ccc(OC)cc2)C=C1C	ZINC000030881364	560089923	/nfs/dbraw/zinc/08/99/23/560089923.db2.gz	RJSHBESBPFDJHQ-IPJJNNNSSA-N	0	0	432.586	2.968	40	30	biogenic,in-vitro	IFEBRN
C=CC(C)(C)[C@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@]1(O)C[C@H]1C(=O)N3CCC[C@@H]3C(=O)N12	ZINC000031160393	560090455	/nfs/dbraw/zinc/09/04/55/560090455.db2.gz	IDMNDTVGFAYTCQ-TVVQXOPJSA-N	0	0	449.551	2.998	40	30	biogenic,in-vitro	IFEBRN
CCOP(=O)(OCC)OC(=O)C(=NOCC(=O)OC(C)(C)C)c1csc(N)n1	ZINC000255965884	568662428	/nfs/dbraw/zinc/66/24/28/568662428.db2.gz	BXFSLSJYAWNUBY-UHFFFAOYSA-N	0	0	437.411	2.512	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	ZINC000015609587	568828496	/nfs/dbraw/zinc/82/84/96/568828496.db2.gz	RPOWAYVKQZBLDE-INIZCTEOSA-N	0	0	445.516	2.781	40	30		IFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3ccccc3C)c2)C1=O	ZINC000019237438	568853729	/nfs/dbraw/zinc/85/37/29/568853729.db2.gz	FYSQIJXOGRIZGO-UPVQGACJSA-N	0	0	445.563	2.956	40	30		IFEBRN
C=CCN1CCN(C(=O)c2nc[nH]n2)C[C@@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	ZINC000019558291	568854640	/nfs/dbraw/zinc/85/46/40/568854640.db2.gz	WDASXTIGFXGXLU-OAQYLSRUSA-N	0	0	445.523	2.810	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1C	ZINC000020061454	568855478	/nfs/dbraw/zinc/85/54/78/568855478.db2.gz	IEJQZKBMBMILHF-UHFFFAOYSA-N	0	0	427.526	2.948	40	30		IFEBRN
CCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(C#N)n2C(=O)[C@H](c2cccs2)S1	ZINC000006545882	568930931	/nfs/dbraw/zinc/93/09/31/568930931.db2.gz	ATXIMBJAYKZSFZ-KQPPXVQYSA-N	0	0	441.559	2.693	40	30		IFEBRN
COC(=O)c1sc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)c(C#N)c1C	ZINC000017096822	569172364	/nfs/dbraw/zinc/17/23/64/569172364.db2.gz	ONMZZBIOGLCGQM-UHFFFAOYSA-N	0	0	430.442	2.712	40	30		IFEBRN
N#Cc1cc2c(=O)n3ccccc3nc2n(Cc2ccccc2)/c1=N/C(=O)c1cccnc1	ZINC000009090322	569293627	/nfs/dbraw/zinc/29/36/27/569293627.db2.gz	NHGQSKVCRNOEEE-QUPMIFSKSA-N	0	0	432.443	2.705	40	30		IFEBRN
CC(C)(C)P(=NC(=S)N/N=C/c1cccnc1)(N1CCOCC1)N1CCOCC1	ZINC000009144439	569293981	/nfs/dbraw/zinc/29/39/81/569293981.db2.gz	WRGWHEUDGIXVOE-LTGZKZEYSA-N	0	0	438.538	2.784	40	30		IFEBRN
CC(C)Nc1nc(N2CCCC2)nc2c1CN(S(=O)(=O)c1ccc(C#N)cc1)CC2	ZINC000096254262	569387978	/nfs/dbraw/zinc/38/79/78/569387978.db2.gz	ZOGOULZVEHBNSU-UHFFFAOYSA-N	0	0	426.546	2.516	40	30		IFEBRN
N#Cc1cccc(NC(=O)O[C@@H]2CO[C@@H]3[C@@H](n4nnnc4SC4CCCC4)CO[C@H]23)c1	ZINC000004259408	291349175	/nfs/dbraw/zinc/34/91/75/291349175.db2.gz	QMJQETSRTNOJOS-BSDSXHPESA-N	0	0	442.501	2.535	40	30	biogenic,in-vitro	IFEBRN
N#CC1(c2nc3ccccc3o2)C(=O)C(=O)N(c2ccc(Cl)c(Cl)c2)C(=O)C1=O	ZINC000001624379	132246193	/nfs/dbraw/zinc/24/61/93/132246193.db2.gz	ZRCMNVCWZMGSFP-UHFFFAOYSA-N	0	0	428.187	2.608	40	30		IFEBRN
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@@H](C)COC)C1	ZINC000004327744	132271624	/nfs/dbraw/zinc/27/16/24/132271624.db2.gz	VRNMYRSDOYQESS-YESZJQIVSA-N	0	0	440.500	2.595	40	30		IFEBRN
C#CCOc1ccc(CN2CCN(c3ccccc3[C@H](O)c3nccn3C)CC2)cc1OC	ZINC000057744261	518326677	/nfs/dbraw/zinc/32/66/77/518326677.db2.gz	LGUFRMUZINJDKW-VWLOTQADSA-N	0	0	446.551	2.845	40	30		IFEBRN
C=CC(C)(C)[C@@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	ZINC000035270685	518682511	/nfs/dbraw/zinc/68/25/11/518682511.db2.gz	IDMNDTVGFAYTCQ-SSQYTKQRSA-N	0	0	449.551	2.998	40	30	biogenic,in-vitro	IFEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccccc1F	ZINC000013507021	518732258	/nfs/dbraw/zinc/73/22/58/518732258.db2.gz	DCELHIQNWQDETP-NRFANRHFSA-N	0	0	427.476	2.963	40	30		IFEBRN
C=CCN1CCN([C@H](c2nnnn2CCc2ccccc2)c2ccc(OC)cc2OC)CC1	ZINC000035310845	518867545	/nfs/dbraw/zinc/86/75/45/518867545.db2.gz	JRPUJRODGPZSQR-DEOSSOPVSA-N	0	0	448.571	2.826	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O	ZINC000013686438	518941143	/nfs/dbraw/zinc/94/11/43/518941143.db2.gz	YXTORKQZDJYOAN-IBGZPJMESA-N	0	0	433.505	2.925	40	30		IFEBRN
C=CC[NH2+][C@@H](CC(=O)Nc1ccc(Nc2nc(C)c(C(=O)OCC)s2)cc1)C(=O)[O-]	ZINC000065090314	518959931	/nfs/dbraw/zinc/95/99/31/518959931.db2.gz	SDESFRLMUHHLJA-HNNXBMFYSA-N	0	0	432.502	2.929	40	30		IFEBRN
CC(=O)Nc1ccc(C#CC2(NC(=O)CN3Cc4ccccc4C3=O)CCCCC2)cn1	ZINC000012144126	519709232	/nfs/dbraw/zinc/70/92/32/519709232.db2.gz	PIOHPLGLGGDJRF-UHFFFAOYSA-N	0	0	430.508	2.867	40	30		IFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000101311554	519861417	/nfs/dbraw/zinc/86/14/17/519861417.db2.gz	YTJDQLNJHNGXSL-PTTFWAKNSA-N	0	0	435.340	2.990	40	30		IFEBRN
CCC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1ccc(O)cc1	ZINC000057594403	520179788	/nfs/dbraw/zinc/17/97/88/520179788.db2.gz	NNTCHKQPNSWFEV-LVZFUZTISA-N	0	0	434.474	2.548	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000034092365	520504814	/nfs/dbraw/zinc/50/48/14/520504814.db2.gz	GKONDRLBMCUNPO-ZQBYOIRZSA-N	0	0	441.480	2.982	40	30		IFEBRN
CCC[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000036377943	520896085	/nfs/dbraw/zinc/89/60/85/520896085.db2.gz	VOVIALXJUBGFJZ-CMVRJZLVSA-N	0	0	430.541	2.717	40	30		IFEBRN
CCOC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	ZINC000118917868	520998773	/nfs/dbraw/zinc/99/87/73/520998773.db2.gz	MGGJLUDZHXFKCV-MKDFWDGESA-N	0	0	434.529	2.962	40	30		IFEBRN
CC(=O)N[C@H](Cc1cccc(F)c1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	ZINC000013565734	534647021	/nfs/dbraw/zinc/64/70/21/534647021.db2.gz	QPFKYKIXMWEHAC-JOCHJYFZSA-N	0	0	437.519	2.542	40	30		IFEBRN
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(N(C)C)cc1)C1C(=O)C[C@H](C)CC1=N2	ZINC000022608637	523247131	/nfs/dbraw/zinc/24/71/31/523247131.db2.gz	ZLPRUJZZNDCNCS-BLVKFPJESA-N	0	0	427.530	2.877	40	30		IFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)c(OC)c1	ZINC000004763082	523943445	/nfs/dbraw/zinc/94/34/45/523943445.db2.gz	QNONCVJEOYXUBE-ZQBYOIRZSA-N	0	0	443.496	2.965	40	30		IFEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508363	524018835	/nfs/dbraw/zinc/01/88/35/524018835.db2.gz	ODTFTXXYKQSGMC-LPDJZZSPSA-N	0	0	444.578	2.843	40	30		IFEBRN
COc1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101307019	524533254	/nfs/dbraw/zinc/53/32/54/524533254.db2.gz	MNYIMFIXJMNPHN-AEZKDZDTSA-N	0	0	430.551	2.929	40	30		IFEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@H](O[N+](=O)[O-])CC[C@@]43C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118921740	525353340	/nfs/dbraw/zinc/35/33/40/525353340.db2.gz	RJAUVGPQRJIERL-QYHXECSCSA-N	0	0	433.501	2.999	40	30		IFEBRN
C/C(C/C(C)=N\NS(=O)(=O)c1ccc(C)cc1)=N/NS(=O)(=O)c1ccc(C)cc1	ZINC000005081749	556031700	/nfs/dbraw/zinc/03/17/00/556031700.db2.gz	CQGQHFJZJRDEGY-ISPAOBMBSA-N	0	0	436.559	2.702	40	30		IFEBRN
COc1cc([C@@H]2NC(=O)N(N)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000408732740	556198896	/nfs/dbraw/zinc/19/88/96/556198896.db2.gz	YDTBCMRXYXIHNS-FQEVSTJZSA-N	0	0	426.429	2.985	40	30		IFEBRN
COc1c(I)cc(C=NNc2ccc([N+](=O)[O-])cn2)cc1[N+](=O)[O-]	ZINC000408750121	556227220	/nfs/dbraw/zinc/22/72/20/556227220.db2.gz	KPFJUSFVCMRFEC-SOFYXZRVSA-N	0	0	443.157	2.957	40	30		IFEBRN
COC(=O)COc1cc(Br)c(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC	ZINC000408749487	556231352	/nfs/dbraw/zinc/23/13/52/556231352.db2.gz	HISQOOAICVOPLB-GXHLCREISA-N	0	0	439.222	2.759	40	30		IFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	ZINC000032505790	556539279	/nfs/dbraw/zinc/53/92/79/556539279.db2.gz	SWJDUTCPBUJCCQ-CWHBOQEOSA-N	0	0	432.951	2.759	40	30		IFEBRN
Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)c1	ZINC000032507332	556539513	/nfs/dbraw/zinc/53/95/13/556539513.db2.gz	NVQILFMQKYHFOF-FZVFMAQTSA-N	0	0	432.542	2.974	40	30		IFEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508421	556540065	/nfs/dbraw/zinc/54/00/65/556540065.db2.gz	AVQOCACEAUQPKI-NJOYMBDGSA-N	0	0	430.551	2.848	40	30		IFEBRN
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000032635008	556543558	/nfs/dbraw/zinc/54/35/58/556543558.db2.gz	HILIUMWXMCJCOW-INGRWJPNSA-N	0	0	435.340	2.846	40	30		IFEBRN
C=CCN(c1ccc(C(=O)NCCCN2CCOCC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224378086	556622349	/nfs/dbraw/zinc/62/23/49/556622349.db2.gz	HGLCVAJYQFCCRY-UHFFFAOYSA-N	0	0	443.569	2.520	40	30		IFEBRN
C=CCN(Cc1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(OC)cc1	ZINC000224483847	556629620	/nfs/dbraw/zinc/62/96/20/556629620.db2.gz	JGEQFSGKJYJBLA-UHFFFAOYSA-N	0	0	430.526	2.545	40	30		IFEBRN
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000224905499	556663002	/nfs/dbraw/zinc/66/30/02/556663002.db2.gz	VDDSXCJSNSKGOI-UHFFFAOYSA-N	0	0	448.497	2.830	40	30		IFEBRN
CCC(C)(C)n1nnnc1[C@H](c1cccc(C#N)c1)N1CCN(C(=O)c2ccco2)CC1	ZINC000013561771	556697094	/nfs/dbraw/zinc/69/70/94/556697094.db2.gz	KWXFMXARPWHNNQ-FQEVSTJZSA-N	0	0	433.516	2.830	40	30		IFEBRN
N#CCOc1ccccc1/C=N/NS(=O)(=O)c1ccc(I)cc1	ZINC000408806163	556860989	/nfs/dbraw/zinc/86/09/89/556860989.db2.gz	ACDRIILQAYEEIS-WOJGMQOQSA-N	0	0	441.250	2.506	40	30		IFEBRN
C#CCOc1cc(Br)c(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OCC	ZINC000408901458	556882609	/nfs/dbraw/zinc/88/26/09/556882609.db2.gz	FJGBNZKNXRRKGG-UKTHLTGXSA-N	0	0	449.326	2.673	40	30		IFEBRN
C#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1Br	ZINC000408902525	556885298	/nfs/dbraw/zinc/88/52/98/556885298.db2.gz	JAJQEAMZTWLQKT-YRNVUSSQSA-N	0	0	439.718	2.927	40	30		IFEBRN
O=c1c2c3c(sc2ncn1/N=C/c1cc([N+](=O)[O-])ccc1N1CCOCC1)CCCC3	ZINC000409002312	556914843	/nfs/dbraw/zinc/91/48/43/556914843.db2.gz	SYBSHEVAGDKARW-FSJBWODESA-N	0	0	439.497	2.964	40	30		IFEBRN
C#CCOc1c(Br)cc(C=C(C(=O)OC)C(=O)OC)cc1Br	ZINC000409048660	556932112	/nfs/dbraw/zinc/93/21/12/556932112.db2.gz	UFFVEJMULCXQIY-UHFFFAOYSA-N	0	0	432.064	2.953	40	30		IFEBRN
COC(=O)CN1C(=S)N(c2ccc(OC)cc2)C(=O)/C1=C/c1ccccc1OCC#N	ZINC000409057895	556934970	/nfs/dbraw/zinc/93/49/70/556934970.db2.gz	LQMSPLMCBNPVKK-AQTBWJFISA-N	0	0	437.477	2.745	40	30		IFEBRN
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1OCC	ZINC000409199105	556994214	/nfs/dbraw/zinc/99/42/14/556994214.db2.gz	BCKCHWUSERBIQA-BKAYVGFPSA-N	0	0	446.525	2.982	40	30		IFEBRN
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCOC)C2=O)cc1OCC	ZINC000409201407	557000581	/nfs/dbraw/zinc/00/05/81/557000581.db2.gz	MSPJSULPICCRLM-AQTBWJFISA-N	0	0	434.514	2.839	40	30		IFEBRN
COC(=O)COc1ccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)cc1	ZINC000409284356	557048841	/nfs/dbraw/zinc/04/88/41/557048841.db2.gz	LDEICBOKTZTILJ-UHFFFAOYSA-N	0	0	430.258	2.901	40	30		IFEBRN
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nc(C)cs1	ZINC000409330051	557064512	/nfs/dbraw/zinc/06/45/12/557064512.db2.gz	JYWRRDDWVICGSF-UHFFFAOYSA-N	0	0	428.543	2.890	40	30		IFEBRN
COc1cc(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCC(=O)OC(C)C	ZINC000409340759	557068491	/nfs/dbraw/zinc/06/84/91/557068491.db2.gz	AVFWXAFCYMZUDI-UHFFFAOYSA-N	0	0	445.859	2.977	40	30		IFEBRN
COC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC	ZINC000409341730	557069365	/nfs/dbraw/zinc/06/93/65/557069365.db2.gz	FHPJSZIXEGRWMI-LLVKDONJSA-N	0	0	431.832	2.587	40	30		IFEBRN
O=c1[nH]c2ccccc2c(=O)n1N=Cc1cc([N+](=O)[O-])ccc1Oc1ccc([N+](=O)[O-])cn1	ZINC000409353138	557080371	/nfs/dbraw/zinc/08/03/71/557080371.db2.gz	YMTSFRVQIQNOSN-UHFFFAOYSA-N	0	0	448.351	2.988	40	30		IFEBRN
COC(=O)[C@@H](C)Oc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409361605	557082505	/nfs/dbraw/zinc/08/25/05/557082505.db2.gz	DISRKYRDRQELQT-LLVKDONJSA-N	0	0	446.257	2.687	40	30		IFEBRN
COC(=O)[C@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1OC	ZINC000409365154	557083569	/nfs/dbraw/zinc/08/35/69/557083569.db2.gz	XOLMGQKHANLEKV-NSHDSACASA-N	0	0	431.832	2.587	40	30		IFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(Br)s3)N2N1	ZINC000588227031	557154035	/nfs/dbraw/zinc/15/40/35/557154035.db2.gz	GWADDPBQHZPAFT-OAHLLOKOSA-N	0	0	433.356	2.573	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1cccc(OC)c1)S(C)(=O)=O	ZINC000220620260	557183087	/nfs/dbraw/zinc/18/30/87/557183087.db2.gz	UEDKGADFHFSGGW-HXUWFJFHSA-N	0	0	445.541	2.794	40	30		IFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12c1ccccc1N(C)C2=O	ZINC000009926783	557194115	/nfs/dbraw/zinc/19/41/15/557194115.db2.gz	RUEFHJCUDIVAIA-YEBMWUKDSA-N	0	0	434.448	2.658	40	30		IFEBRN
CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)cc1	ZINC000096306594	557196030	/nfs/dbraw/zinc/19/60/30/557196030.db2.gz	XEXJWQNBGINDPC-AFUMVMLFSA-N	0	0	446.511	2.635	40	30		IFEBRN
Cc1ccc(C)c(Cn2c(N=NCc3ccc(F)cc3)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000096306622	557196104	/nfs/dbraw/zinc/19/61/04/557196104.db2.gz	NIUKJRBEZDFVDL-BRJLIKDPSA-N	0	0	434.475	2.684	40	30		IFEBRN
COc1cc2c(cc1OC)N(C)S(=O)(=O)C(C(=O)Nc1ccc(CC#N)cc1)=C2C	ZINC000219189074	557230613	/nfs/dbraw/zinc/23/06/13/557230613.db2.gz	IMHNTMMDGDEICC-UHFFFAOYSA-N	0	0	427.482	2.919	40	30		IFEBRN
C=CCN1CCN([C@@H](c2nnnn2Cc2ccccc2)c2cc(OC)ccc2OC)CC1	ZINC000022929224	557277591	/nfs/dbraw/zinc/27/75/91/557277591.db2.gz	NMFNPFDXDLEUIW-HSZRJFAPSA-N	0	0	434.544	2.632	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1	ZINC000101302050	557286351	/nfs/dbraw/zinc/28/63/51/557286351.db2.gz	GVTKZUZRDUJVHV-MVYQIASVSA-N	0	0	444.578	2.843	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2OC)cc1	ZINC000101306813	557287365	/nfs/dbraw/zinc/28/73/65/557287365.db2.gz	ZYNJOSQETDSJRM-AEZKDZDTSA-N	0	0	446.550	2.548	40	30		IFEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	ZINC000101311073	557288629	/nfs/dbraw/zinc/28/86/29/557288629.db2.gz	ZYXNUOOAIYOQDR-BCJDZXADSA-N	0	0	442.868	2.607	40	30		IFEBRN
Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1C	ZINC000101310674	557288734	/nfs/dbraw/zinc/28/87/34/557288734.db2.gz	BKXYQYVGRQVFFG-QZDOXPCSSA-N	0	0	430.551	2.984	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1	ZINC000101314792	557289802	/nfs/dbraw/zinc/28/98/02/557289802.db2.gz	MHZPBXWDHRMOJO-PPFPCCQSSA-N	0	0	448.541	2.987	40	30		IFEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	ZINC000101317605	557290797	/nfs/dbraw/zinc/29/07/97/557290797.db2.gz	HZZIDQLHJPOTLG-QZDOXPCSSA-N	0	0	446.550	2.513	40	30		IFEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	ZINC000101317603	557290804	/nfs/dbraw/zinc/29/08/04/557290804.db2.gz	HZZIDQLHJPOTLG-QSDHIIRHSA-N	0	0	446.550	2.513	40	30		IFEBRN
COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318786	557291226	/nfs/dbraw/zinc/29/12/26/557291226.db2.gz	ABCOIBKXAHBHQV-QSDHIIRHSA-N	0	0	430.551	2.929	40	30		IFEBRN
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@@H](C#N)C(=O)O[C@H](C)COC)C1	ZINC000102691343	557305503	/nfs/dbraw/zinc/30/55/03/557305503.db2.gz	VRNMYRSDOYQESS-IXDOHACOSA-N	0	0	440.500	2.595	40	30		IFEBRN
C=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)[C@H](Cc2cccc(-c3cccc(F)c3)c2)C1=O	ZINC000072351419	557323090	/nfs/dbraw/zinc/32/30/90/557323090.db2.gz	XLYVBBQMWIDMBM-JOCHJYFZSA-N	0	0	446.482	2.658	40	30		IFEBRN
COc1cc([C@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c2c1OCO2	ZINC000085409500	557345972	/nfs/dbraw/zinc/34/59/72/557345972.db2.gz	SFMMCUKAPIKZBY-OAHLLOKOSA-N	0	0	434.408	2.855	40	30		IFEBRN
CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000222546931	557349625	/nfs/dbraw/zinc/34/96/25/557349625.db2.gz	MQXYQOYAKCYUFP-QGZVFWFLSA-N	0	0	446.485	2.853	40	30		IFEBRN
CCN1C(=O)/C(=C\c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccc(C(=O)OC)cc1	ZINC000013940974	557397109	/nfs/dbraw/zinc/39/71/09/557397109.db2.gz	VJMGHVFBEZGSSC-PUCVJYRNSA-N	0	0	439.493	2.961	40	30		IFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	ZINC000118917833	557406308	/nfs/dbraw/zinc/40/63/08/557406308.db2.gz	HTJFRKHNCHTUNL-XWRGVIDISA-N	0	0	438.948	2.714	40	30		IFEBRN
C=C(C)[C@H]1Cc2c(cc(O)c3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000014829208	557454251	/nfs/dbraw/zinc/45/42/51/557454251.db2.gz	JCJPVNDLAAXNEX-NTDBCUBYSA-N	0	0	426.421	2.513	40	30	biogenic,in-vitro	IFEBRN
C#CCN1C(=O)[C@@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21	ZINC000017083404	557476430	/nfs/dbraw/zinc/47/64/30/557476430.db2.gz	JUYMPBVGBLEAGS-LJQANCHMSA-N	0	0	429.226	2.798	40	30		IFEBRN
Cc1cc2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc2cc1C	ZINC000020151305	557516573	/nfs/dbraw/zinc/51/65/73/557516573.db2.gz	HZYMPQHYLSHNNP-UHFFFAOYSA-N	0	0	426.590	2.733	40	30	aggregator	IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1C	ZINC000004454149	557536196	/nfs/dbraw/zinc/53/61/96/557536196.db2.gz	UYDSZLJNLVFBAW-HEFCMCLBSA-N	0	0	427.497	2.798	40	30		IFEBRN
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OCC#N	ZINC000059139927	557817171	/nfs/dbraw/zinc/81/71/71/557817171.db2.gz	DQHNXBHFLAFWPI-UHFFFAOYSA-N	0	0	434.315	2.679	40	30		IFEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2F)C[C@@H](C)O1	ZINC000059522952	557827208	/nfs/dbraw/zinc/82/72/08/557827208.db2.gz	DOGGXGPSLFBNJJ-LEDPUSKWSA-N	0	0	436.465	2.978	40	30		IFEBRN
COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@H](C)O[C@@H](C)C2)cc1	ZINC000059522986	557827282	/nfs/dbraw/zinc/82/72/82/557827282.db2.gz	QPVJRRWEAFNLMR-UXQBZLPBSA-N	0	0	448.501	2.847	40	30		IFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@@]21C	ZINC000123430387	557837489	/nfs/dbraw/zinc/83/74/89/557837489.db2.gz	VGWHXLPBXXDYHH-SFQGNZFOSA-N	0	0	448.556	2.955	40	30		IFEBRN
C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1	ZINC000229771696	560036238	/nfs/dbraw/zinc/03/62/38/560036238.db2.gz	JCJPVNDLAAXNEX-FAHJTYSBSA-N	0	0	426.421	2.513	40	30	biogenic,in-vitro	IFEBRN
C=CC(C)(C)[C@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@]1(O)C[C@@H]1C(=O)N3CCC[C@@H]3C(=O)N12	ZINC000031160399	560090450	/nfs/dbraw/zinc/09/04/50/560090450.db2.gz	IDMNDTVGFAYTCQ-AMDOOTJESA-N	0	0	449.551	2.998	40	30	biogenic,in-vitro	IFEBRN
CCOC(=O)COc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC	ZINC000001019372	562920046	/nfs/dbraw/zinc/92/00/46/562920046.db2.gz	WBQVFCYIVUYCMD-MRXNPFEDSA-N	0	0	441.278	2.617	40	30		IFEBRN
COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)cc(I)c1O	ZINC000002773037	568789012	/nfs/dbraw/zinc/78/90/12/568789012.db2.gz	BCGGCCOBYXVQEA-DJKKODMXSA-N	0	0	435.221	2.906	40	30		IFEBRN
C[C@@H](NC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)C(=O)N1CCCCC1	ZINC000019078902	568852948	/nfs/dbraw/zinc/85/29/48/568852948.db2.gz	POFFDPFFNWWZCB-LJQANCHMSA-N	0	0	427.508	2.798	40	30		IFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O	ZINC000019015388	568853371	/nfs/dbraw/zinc/85/33/71/568853371.db2.gz	YERXZVBVIKHNOK-PKTZIBPZSA-N	0	0	431.536	2.648	40	30		IFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	ZINC000019015370	568853541	/nfs/dbraw/zinc/85/35/41/568853541.db2.gz	ROJVSEUBOFZFRV-GGAORHGYSA-N	0	0	449.526	2.787	40	30		IFEBRN
C=CCN1C[C@@H](C(=O)NC2CCN(c3ncc(-c4ccncc4)c(C(C)C)n3)CC2)CC1=O	ZINC000019451571	568854048	/nfs/dbraw/zinc/85/40/48/568854048.db2.gz	HNOSYGFUQNVRFA-IBGZPJMESA-N	0	0	448.571	2.782	40	30		IFEBRN
C=CCS(=O)(=O)N1CCNC(=O)[C@H](Cc2ccccc2-c2cc(F)ccc2OC)C1	ZINC000019561818	568854625	/nfs/dbraw/zinc/85/46/25/568854625.db2.gz	JLLLTIGGPIAYLJ-QGZVFWFLSA-N	0	0	432.517	2.608	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)[C@@H]1CCCO1	ZINC000015894411	568858289	/nfs/dbraw/zinc/85/82/89/568858289.db2.gz	FRNHSCMVRMEJEB-ABOIIOPRSA-N	0	0	435.354	2.774	40	30		IFEBRN
C=CCOc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)cc1	ZINC000216886019	568858728	/nfs/dbraw/zinc/85/87/28/568858728.db2.gz	NCQAJSGOCSFHHJ-UHFFFAOYSA-N	0	0	429.542	2.581	40	30		IFEBRN
N#Cc1ccc(OCC2(O)CN(S(=O)(=O)c3ccc(Cl)cc3Cl)C2)cc1F	ZINC000169330771	568933601	/nfs/dbraw/zinc/93/36/01/568933601.db2.gz	RZAIRBXIVAVGHE-UHFFFAOYSA-N	0	0	431.272	2.819	40	30		IFEBRN
COc1ccc(S(=O)(=O)N/N=C/c2cc(Br)c(OC)c(OC)c2)cc1	ZINC000059401604	569249743	/nfs/dbraw/zinc/24/97/43/569249743.db2.gz	DACXQMXBPFUJSS-VCHYOVAHSA-N	0	0	429.292	2.787	40	30		IFEBRN
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OCC)c1O	ZINC000110418961	569253497	/nfs/dbraw/zinc/25/34/97/569253497.db2.gz	JCYMQLQBIHTTSG-YBEGLDIGSA-N	0	0	426.425	2.992	40	30		IFEBRN
N#Cc1c(NC(=O)COC(=O)c2cccc(N3C(=O)C=CC3=O)c2)sc2c1CCCC2	ZINC000409224450	569287281	/nfs/dbraw/zinc/28/72/81/569287281.db2.gz	KEODVSLZCRBSQN-UHFFFAOYSA-N	0	0	435.461	2.723	40	30		IFEBRN
N#Cc1ccc(NC(=O)CSc2nnc(CN3CCOCC3)n2-c2ccccc2)cc1	ZINC000409203789	569287392	/nfs/dbraw/zinc/28/73/92/569287392.db2.gz	YVJIGZRHNHNYNV-UHFFFAOYSA-N	0	0	434.525	2.702	40	30		IFEBRN
N#Cc1cccc(-c2ccnc(N[C@H]3CO[C@H]4[C@@H]3OC[C@@H]4NC(=O)C3CCCCC3)n2)c1	ZINC000008299952	291349179	/nfs/dbraw/zinc/34/91/79/291349179.db2.gz	QIIGRIKCAYWKIL-FNAHDJPLSA-N	0	0	433.512	2.658	40	30	biogenic,in-vitro	IFEBRN
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=C([C@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12	ZINC000031166127	518657437	/nfs/dbraw/zinc/65/74/37/518657437.db2.gz	AAHSTEUFCXJGIV-SRXWUYEGSA-N	0	0	436.501	2.895	40	30	biogenic,in-vitro	IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OC(C)C)cc1)S(C)(=O)=O	ZINC000022390725	518939484	/nfs/dbraw/zinc/93/94/84/518939484.db2.gz	CQOLJPHLPIEAEN-UHFFFAOYSA-N	0	0	445.541	2.794	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(F)cc2)C1	ZINC000015609586	518941404	/nfs/dbraw/zinc/94/14/04/518941404.db2.gz	RPOWAYVKQZBLDE-MRXNPFEDSA-N	0	0	445.516	2.781	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1	ZINC000225800631	519087961	/nfs/dbraw/zinc/08/79/61/519087961.db2.gz	OJRYEKJIGXJAOI-SNVBAGLBSA-N	0	0	443.532	2.518	40	30		IFEBRN
C=CCn1c2nc(-c3cccc(F)c3)nc(C(N)=O)c2n(CC(=O)c2ccccc2F)c1=O	ZINC000072396530	519270550	/nfs/dbraw/zinc/27/05/50/519270550.db2.gz	OPTBUWWMSCEFNN-UHFFFAOYSA-N	0	0	449.417	2.706	40	30		IFEBRN
CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2cc(OC)c(OC)c(OC)c2)nc1	ZINC000020987000	520797955	/nfs/dbraw/zinc/79/79/55/520797955.db2.gz	ZWCIWLZRPPXBJH-HYARGMPZSA-N	0	0	436.534	2.974	40	30		IFEBRN
CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)cc1	ZINC000096306584	520853795	/nfs/dbraw/zinc/85/37/95/520853795.db2.gz	HZFJWRCMNWUYKR-DHRITJCHSA-N	0	0	446.511	2.933	40	30		IFEBRN
CCOc1ccc(/N=C2\SCCCN2C(=O)C2=CC=CN3CCS(=O)(=O)N=C23)cc1	ZINC000008825979	520860967	/nfs/dbraw/zinc/86/09/67/520860967.db2.gz	SSHBLDRRFZKJDG-MRCUWXFGSA-N	0	0	446.554	2.536	40	30		IFEBRN
COC(=O)c1ccc(S(=O)(=O)NCCNc2nc3c(C)cc(C)cc3cc2C#N)cc1	ZINC000035313050	522155871	/nfs/dbraw/zinc/15/58/71/522155871.db2.gz	SFRXTFJLUYHKEP-UHFFFAOYSA-N	0	0	438.509	2.900	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(C)cc2)cc1	ZINC000101301659	523886419	/nfs/dbraw/zinc/88/64/19/523886419.db2.gz	XTUQXJZAONZVGJ-LPDJZZSPSA-N	0	0	444.578	2.843	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)cc1	ZINC000101312339	523886740	/nfs/dbraw/zinc/88/67/40/523886740.db2.gz	UEAWDADDXZQHGK-NJOYMBDGSA-N	0	0	430.551	2.848	40	30		IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)cc1	ZINC000004454153	523970356	/nfs/dbraw/zinc/97/03/56/523970356.db2.gz	WQTXBCXWLFPVDC-HEFCMCLBSA-N	0	0	427.497	2.798	40	30		IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(F)c1	ZINC000013482770	523970462	/nfs/dbraw/zinc/97/04/62/523970462.db2.gz	AVWUQCUEXPVDKZ-OYYNGEPBSA-N	0	0	431.460	2.628	40	30		IFEBRN
C[C@](O)(CS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000035644358	525184416	/nfs/dbraw/zinc/18/44/16/525184416.db2.gz	YIUWHKCCUUFPGY-KRWDZBQOSA-N	0	0	430.379	2.880	40	30	in-vitro	IFEBRN
Cc1[nH]c2ccccc2c1CN=Nc1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]	ZINC000009139131	525432516	/nfs/dbraw/zinc/43/25/16/525432516.db2.gz	BDTGEQHEHCXMBY-FYJGNVAPSA-N	0	0	443.485	2.851	40	30		IFEBRN
COc1ccc2nc(NCCCNS(=O)(=O)c3ccc([N+](=O)[O-])cc3)c(C#N)cc2c1	ZINC000035313918	525676568	/nfs/dbraw/zinc/67/65/68/525676568.db2.gz	NGGVMKDQHXWFMB-UHFFFAOYSA-N	0	0	441.469	2.804	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	ZINC000035876525	525946687	/nfs/dbraw/zinc/94/66/87/525946687.db2.gz	GMXGKUIUZPUYLI-AMODQZRMSA-N	0	0	430.551	2.751	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccccc1	ZINC000035855927	525947032	/nfs/dbraw/zinc/94/70/32/525947032.db2.gz	FSNVEWXSIOZVMV-BGYGGASZSA-N	0	0	444.578	2.794	40	30		IFEBRN
O=C(NCCN1C(=O)CSC1=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1	ZINC000072343161	526299830	/nfs/dbraw/zinc/29/98/30/526299830.db2.gz	PCDQXWPRKNVSJA-UHFFFAOYSA-N	0	0	430.489	2.697	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)[C@H]1CCCO1	ZINC000105348117	527662699	/nfs/dbraw/zinc/66/26/99/527662699.db2.gz	OVKZVYYHRRGHMQ-OYCKNUKDSA-N	0	0	435.354	2.774	40	30		IFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)c(OC)c1	ZINC000004763114	556010654	/nfs/dbraw/zinc/01/06/54/556010654.db2.gz	QNONCVJEOYXUBE-LIUKBUMOSA-N	0	0	443.496	2.965	40	30		IFEBRN
COc1cccc(C=c2sc3n(c2=O)[C@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)c1	ZINC000408730931	556187218	/nfs/dbraw/zinc/18/72/18/556187218.db2.gz	WILKCBIANVCAAE-XOYGFPHKSA-N	0	0	447.560	2.899	40	30		IFEBRN
CCCn1c2nnc(S[C@@H](C)C(=O)N[C@](C)(C#N)C(C)C)n2c2ccccc2c1=O	ZINC000009395857	556287520	/nfs/dbraw/zinc/28/75/20/556287520.db2.gz	YYNOKELPFFHMMF-LHSJRXKWSA-N	0	0	426.546	2.989	40	30		IFEBRN
COc1ccccc1N1C(=NC(=O)Cc2cccc(C)c2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000032504848	556538906	/nfs/dbraw/zinc/53/89/06/556538906.db2.gz	SRIUHTBYTXVSGZ-VAIHUBBGSA-N	0	0	430.551	2.848	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000033936401	556570009	/nfs/dbraw/zinc/57/00/09/556570009.db2.gz	PGJRKXDZAYCQCM-XTDINYQCSA-N	0	0	427.453	2.591	40	30		IFEBRN
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1cccnc1	ZINC000004083306	556818653	/nfs/dbraw/zinc/81/86/53/556818653.db2.gz	AXWXNHBOAPKINH-JOCHJYFZSA-N	0	0	439.516	2.911	40	30		IFEBRN
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(Cl)c2)C(=O)NC1=S	ZINC000408902848	556885490	/nfs/dbraw/zinc/88/54/90/556885490.db2.gz	MDEHAQLKUKDOTM-IZZDOVSWSA-N	0	0	443.308	2.748	40	30		IFEBRN
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3cc([N+](=O)[O-])ccc3OC)c2C)C(=O)NC1=S	ZINC000408903296	556885757	/nfs/dbraw/zinc/88/57/57/556885757.db2.gz	QJMLXKQOWCFUQZ-MHWRWJLKSA-N	0	0	440.481	2.824	40	30		IFEBRN
C=CCN1C(=O)/C(=C/c2cc(OCC)c(OC)cc2Br)C(=O)NC1=S	ZINC000408903485	556886039	/nfs/dbraw/zinc/88/60/39/556886039.db2.gz	YMZMTOZJUOSUKS-YRNVUSSQSA-N	0	0	425.304	2.669	40	30		IFEBRN
C#CCOc1ccc(/C=C2/C(=O)N(c3ccc(OC)cc3)C(=S)N2CC(=O)OC)cc1	ZINC000409061359	556939101	/nfs/dbraw/zinc/93/91/01/556939101.db2.gz	DIIDTGDJQJJCNY-ZHZULCJRSA-N	0	0	436.489	2.855	40	30		IFEBRN
CCN(CC)c1ccc(/C=N\n2cnnc2)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1	ZINC000409063105	556940420	/nfs/dbraw/zinc/94/04/20/556940420.db2.gz	HACGJQSPQBEICA-MSXFZWOLSA-N	0	0	437.460	2.932	40	30		IFEBRN
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC#N)c(OC)c2)S1	ZINC000409090372	556951612	/nfs/dbraw/zinc/95/16/12/556951612.db2.gz	PFJKEUPJLIBIMS-VBKFSLOCSA-N	0	0	430.482	2.945	40	30		IFEBRN
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)c(OC)c(OC)c1	ZINC000409125516	556964920	/nfs/dbraw/zinc/96/49/20/556964920.db2.gz	FWNORUAJFJYPQI-CQSZACIVSA-N	0	0	438.274	2.931	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1C)S(C)(=O)=O	ZINC000409126412	556965347	/nfs/dbraw/zinc/96/53/47/556965347.db2.gz	FUXXEZAIMRLIQH-UHFFFAOYSA-N	0	0	435.933	2.969	40	30		IFEBRN
C=CCOc1c(I)cc(/C=C2/NC(=O)N(C)C2=O)cc1OCC	ZINC000409192879	556992408	/nfs/dbraw/zinc/99/24/08/556992408.db2.gz	FOHUMUICWWUHGW-XYOKQWHBSA-N	0	0	428.226	2.777	40	30		IFEBRN
C#CCOc1ccc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1Br	ZINC000409209999	557004356	/nfs/dbraw/zinc/00/43/56/557004356.db2.gz	KHAGUXZYWQSODT-JYRVWZFOSA-N	0	0	426.313	2.835	40	30		IFEBRN
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	ZINC000257346764	557008793	/nfs/dbraw/zinc/00/87/93/557008793.db2.gz	GLHQLZDGJTWNGA-VDATZWAYSA-N	0	0	430.541	2.909	40	30		IFEBRN
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	ZINC000257346765	557008829	/nfs/dbraw/zinc/00/88/29/557008829.db2.gz	GLHQLZDGJTWNGA-ZYUUOKAOSA-N	0	0	430.541	2.909	40	30		IFEBRN
COC(=O)COc1ccccc1C=Nn1c(C)nc2ccc(Br)cc2c1=O	ZINC000409287296	557050965	/nfs/dbraw/zinc/05/09/65/557050965.db2.gz	SZCADWTXIPNICW-UHFFFAOYSA-N	0	0	430.258	2.901	40	30		IFEBRN
CC(=O)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	ZINC000409341689	557069019	/nfs/dbraw/zinc/06/90/19/557069019.db2.gz	FJHZXPHSKIDPFX-UHFFFAOYSA-N	0	0	447.201	2.580	40	30		IFEBRN
C#CCOc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1I	ZINC000409344435	557071462	/nfs/dbraw/zinc/07/14/62/557071462.db2.gz	GVGWAEGQCRYLJO-UHFFFAOYSA-N	0	0	445.216	2.601	40	30		IFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(Br)cc3)N2N1	ZINC000588227064	557154050	/nfs/dbraw/zinc/15/40/50/557154050.db2.gz	LXDBJYCWCAYBGQ-QGZVFWFLSA-N	0	0	427.327	2.511	40	30		IFEBRN
Cn1c2nc(N=NCc3ccc(Cl)cc3)n(CCc3ccccc3)c2c(=O)n(C)c1=O	ZINC000096306641	557196100	/nfs/dbraw/zinc/19/61/00/557196100.db2.gz	PHHBLFJILIVAHA-ZVHZXABRSA-N	0	0	436.903	2.776	40	30		IFEBRN
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)N4CCC(O)CC4)cs3)n2)C1	ZINC000585294597	557239915	/nfs/dbraw/zinc/23/99/15/557239915.db2.gz	SEKAMTOGNSZUQZ-HNNXBMFYSA-N	0	0	426.546	2.582	40	30		IFEBRN
C=CCN1CCN([C@@H](c2nnnn2Cc2ccccc2)c2ccc(OC)cc2OC)CC1	ZINC000022929186	557277563	/nfs/dbraw/zinc/27/75/63/557277563.db2.gz	TYFNVXSUYSDXOH-HSZRJFAPSA-N	0	0	434.544	2.632	40	30		IFEBRN
COc1ccc(CCN2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302615	557286599	/nfs/dbraw/zinc/28/65/99/557286599.db2.gz	VYVDTADAMCBDTN-ANUZPMASSA-N	0	0	444.578	2.577	40	30		IFEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000101309517	557287934	/nfs/dbraw/zinc/28/79/34/557287934.db2.gz	AXCCGBUXBXBQJQ-XWGOGYMWSA-N	0	0	438.477	2.645	40	30		IFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000101311553	557288902	/nfs/dbraw/zinc/28/89/02/557288902.db2.gz	YTJDQLNJHNGXSL-WBWGMUNBSA-N	0	0	435.340	2.990	40	30		IFEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	ZINC000101317601	557290761	/nfs/dbraw/zinc/29/07/61/557290761.db2.gz	HZZIDQLHJPOTLG-YTCPRFGJSA-N	0	0	446.550	2.513	40	30		IFEBRN
CCOc1ccc(NC(=O)C(NNC(C)(C)C)=C2C(=O)Nc3ccccc3[S@@]2=O)cc1	ZINC000104297187	557324601	/nfs/dbraw/zinc/32/46/01/557324601.db2.gz	ORMFPHAIBARLKU-QDLQUAAUSA-N	0	0	442.541	2.896	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)cc1Cl)[C@H]1CCCO1	ZINC000105350363	557331007	/nfs/dbraw/zinc/33/10/07/557331007.db2.gz	FRNHSCMVRMEJEB-JGPPNWPKSA-N	0	0	435.354	2.774	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)s1	ZINC000223675091	557336297	/nfs/dbraw/zinc/33/62/97/557336297.db2.gz	ZQWIEWURPYZQNM-NSHDSACASA-N	0	0	428.561	2.618	40	30		IFEBRN
COc1ccc(/N=C2\S[C@H](C(N)=O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1	ZINC000018175663	557495930	/nfs/dbraw/zinc/49/59/30/557495930.db2.gz	CMAOJFPDXIRJKX-COPMAWBXSA-N	0	0	443.525	2.762	40	30		IFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@@]21C	ZINC000119359244	557496874	/nfs/dbraw/zinc/49/68/74/557496874.db2.gz	VGWHXLPBXXDYHH-HIAOUFCWSA-N	0	0	448.556	2.955	40	30		IFEBRN
C#CCOc1c(Br)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1CC=C	ZINC000059139931	557817147	/nfs/dbraw/zinc/81/71/47/557817147.db2.gz	XLSHZKPAXCTFGB-UHFFFAOYSA-N	0	0	433.327	2.788	40	30		IFEBRN
CC1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2NN=C2c3ccccc3NC2=O)CC1	ZINC000059489829	557826078	/nfs/dbraw/zinc/82/60/78/557826078.db2.gz	IHFBYWZGFRBGQR-UHFFFAOYSA-N	0	0	443.485	2.784	40	30		IFEBRN
C=CCN(CC=C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1C(=O)Nc2ccccc21	ZINC000059489840	557826106	/nfs/dbraw/zinc/82/61/06/557826106.db2.gz	PRPOIHCQPSUPBM-UHFFFAOYSA-N	0	0	441.469	2.726	40	30		IFEBRN
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12	ZINC000031166123	560090261	/nfs/dbraw/zinc/09/02/61/560090261.db2.gz	AAHSTEUFCXJGIV-ODHPHVRJSA-N	0	0	436.501	2.895	40	30	biogenic,in-vitro	IFEBRN
COc1cc(CN=Nc2nc(NCc3ccccc3)nc(N(C)C)n2)ccc1OC(C)=O	ZINC000008872939	568793619	/nfs/dbraw/zinc/79/36/19/568793619.db2.gz	WRQBTPZPIXHMPY-ZVHZXABRSA-N	0	0	435.488	2.930	40	30		IFEBRN
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3ccccc3)c2)C1=O	ZINC000019015390	568853156	/nfs/dbraw/zinc/85/31/56/568853156.db2.gz	YERXZVBVIKHNOK-DHIUTWEWSA-N	0	0	431.536	2.648	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Cl)c1Cl)[C@@H]1CCCO1	ZINC000015894567	568858293	/nfs/dbraw/zinc/85/82/93/568858293.db2.gz	OVKZVYYHRRGHMQ-WPUGDNQHSA-N	0	0	435.354	2.774	40	30		IFEBRN
COc1ccccc1N1/C(=N/C(=O)[C@@H](C)Oc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000015894486	568858341	/nfs/dbraw/zinc/85/83/41/568858341.db2.gz	QRDZHQQUWCPLNL-CBPDHOOOSA-N	0	0	446.550	2.764	40	30		IFEBRN
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1OC	ZINC000107974839	569251943	/nfs/dbraw/zinc/25/19/43/569251943.db2.gz	HAFXELPBSQLGLY-YBEGLDIGSA-N	0	0	426.425	2.905	40	30		IFEBRN
CCOc1ccccc1NC(=O)Cn1c(C)c(Br)c(COC)c(C#N)c1=O	ZINC000409372426	569287540	/nfs/dbraw/zinc/28/75/40/569287540.db2.gz	NFJDSOMNBXYQKE-UHFFFAOYSA-N	0	0	434.290	2.975	40	30		IFEBRN
CC(=O)N[C@H](Cc1ccccc1C)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	ZINC000018212465	569315998	/nfs/dbraw/zinc/31/59/98/569315998.db2.gz	YKTXPVOJIUSFCJ-HSZRJFAPSA-N	0	0	433.556	2.711	40	30		IFEBRN
COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(C#N)ccc2O3)cc1OC	ZINC000225823905	569409215	/nfs/dbraw/zinc/40/92/15/569409215.db2.gz	VDKWMTRBEOLPKH-UHFFFAOYSA-N	0	0	442.493	2.764	40	30		IFEBRN
N#Cc1ccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4cccnc4)[C@@H]3CO)cc2)cc1	ZINC000072321230	291349166	/nfs/dbraw/zinc/34/91/66/291349166.db2.gz	HUFVBZBIEMFARR-ISKFKSNPSA-N	0	0	442.475	2.667	40	30	biogenic,in-vitro	IFEBRN
N#Cc1cccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(C3CCCC3)n2)c1	ZINC000008299948	291349193	/nfs/dbraw/zinc/34/91/93/291349193.db2.gz	RLAQJSQYFMWIBP-UWHLTILDSA-N	0	0	434.500	2.774	40	30	biogenic,in-vitro	IFEBRN
C/C(=N\OCC(=O)OCC(=O)Nc1ccc(OC(F)F)cc1)c1ccc2c(c1)OCO2	ZINC000012880215	518470138	/nfs/dbraw/zinc/47/01/38/518470138.db2.gz	AHFXNGIYGNIPRF-WYMPLXKRSA-N	0	0	436.367	2.939	40	30		IFEBRN
C=C(Cl)COC(=O)[C@H](C)OC(=O)/C=C(/Cl)C(=O)O[C@@H](C)C(=O)OCC(=C)Cl	ZINC000017160743	518650964	/nfs/dbraw/zinc/65/09/64/518650964.db2.gz	DUKCIDYLNONMCT-RRFMWMSESA-N	0	0	443.663	2.564	40	30		IFEBRN
C=CC(C)(C)[C@@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	ZINC000035270681	518681383	/nfs/dbraw/zinc/68/13/83/518681383.db2.gz	IDMNDTVGFAYTCQ-JZWJADFXSA-N	0	0	449.551	2.998	40	30	biogenic,in-vitro	IFEBRN
C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3cccs3)C2)s1	ZINC000021582250	519089572	/nfs/dbraw/zinc/08/95/72/519089572.db2.gz	LNOZBBIWPVOFHD-NSHDSACASA-N	0	0	430.602	2.917	40	30		IFEBRN
C=CCc1cc(OC)c(O[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@H](O)CO)c(OC)c1	ZINC000077257273	519132930	/nfs/dbraw/zinc/13/29/30/519132930.db2.gz	ITSQKXXMLOEVGE-IERDGZPVSA-N	0	0	434.485	2.931	40	30	biogenic,in-vitro	IFEBRN
CCCCCCCCCCSC[C@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O	ZINC000059364643	520023857	/nfs/dbraw/zinc/02/38/57/520023857.db2.gz	DEXMFKROHRYHOD-FLVLSHQESA-N	0	0	425.595	2.736	40	30		IFEBRN
CCOC(=O)[C@H]1CCCN(CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C1	ZINC000036646501	521297748	/nfs/dbraw/zinc/29/77/48/521297748.db2.gz	RDOHRKBCHPLPQT-LBPRGKRZSA-N	0	0	425.532	2.563	40	30		IFEBRN
CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	ZINC000013565607	534566494	/nfs/dbraw/zinc/56/64/94/534566494.db2.gz	KTAMEJWCEXINTC-QHCPKHFHSA-N	0	0	433.556	2.711	40	30		IFEBRN
COc1ccc(C=C2NC(=S)N(C=C3C(=O)Oc4ccccc4C3=O)C2=O)cc1OC	ZINC000035132622	523410037	/nfs/dbraw/zinc/41/00/37/523410037.db2.gz	WXELTYCTUAXNJP-UFRGALIOSA-N	0	0	436.445	2.859	40	30		IFEBRN
CN1C[C@@H](NS(=O)(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc(Cl)cc2)no1	ZINC000012529999	524012298	/nfs/dbraw/zinc/01/22/98/524012298.db2.gz	DPWWYWOCSGKMDQ-WMZOPIPTSA-N	0	0	443.916	2.985	40	30	biogenic,in-vitro	IFEBRN
Cc1ccc(C)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101312925	524120300	/nfs/dbraw/zinc/12/03/00/524120300.db2.gz	DXRZTGNVBZUIHJ-NJOYMBDGSA-N	0	0	430.551	2.984	40	30		IFEBRN
Cc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301764	524426318	/nfs/dbraw/zinc/42/63/18/524426318.db2.gz	YHWFMESFZITWEN-YTCPRFGJSA-N	0	0	430.551	2.671	40	30		IFEBRN
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)c1	ZINC000226046674	524874490	/nfs/dbraw/zinc/87/44/90/524874490.db2.gz	ABMMLNCKFMWHDR-UHFFFAOYSA-N	0	0	443.525	2.809	40	30		IFEBRN
NS(=O)(=O)c1ccc(NN=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)cc1	ZINC000009086584	527315273	/nfs/dbraw/zinc/31/52/73/527315273.db2.gz	ACUSBCBCUBPDRS-LPYMAVHISA-N	0	0	440.437	2.907	40	30		IFEBRN
O=[N+]([O-])c1cc(/C=N/c2ccc(S(=O)(=O)N[C@@H]3NC=CS3)cc2)c2c(c1)COCO2	ZINC000012428969	527326942	/nfs/dbraw/zinc/32/69/42/527326942.db2.gz	XGTBYQCKNVLXEM-VTTDFXIBSA-N	0	0	448.482	2.581	40	30		IFEBRN
CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)ccc1O	ZINC000001441888	555697930	/nfs/dbraw/zinc/69/79/30/555697930.db2.gz	MQDGCSWFIMQKEN-HXUWFJFHSA-N	0	0	427.453	2.988	40	30		IFEBRN
NC(=NNS(=O)(=O)c1ccccc1)Oc1ccc(Br)cc1Br	ZINC000001624898	555706732	/nfs/dbraw/zinc/70/67/32/555706732.db2.gz	GBJOSNYSRHFVLB-UHFFFAOYSA-N	0	0	449.124	2.799	40	30		IFEBRN
COc1cccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c1O	ZINC000408719378	556143039	/nfs/dbraw/zinc/14/30/39/556143039.db2.gz	LXRPUAOSUPZMPG-QRVIBDJDSA-N	0	0	439.451	2.751	40	30		IFEBRN
Fc1ccc(Nc2nc3nonc3nc2N=NCc2ccc(Br)cc2)cc1	ZINC000408720859	556148116	/nfs/dbraw/zinc/14/81/16/556148116.db2.gz	GAYCGAZDSLERDY-UKWGHVSLSA-N	0	0	428.225	2.948	40	30		IFEBRN
COc1cc([C@H]2NC(=O)N(N)C(C)=C2C(C)=O)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC000408732741	556198894	/nfs/dbraw/zinc/19/88/94/556198894.db2.gz	YDTBCMRXYXIHNS-HXUWFJFHSA-N	0	0	426.429	2.985	40	30		IFEBRN
O=S(=O)(N=C1NCN(CCC2=CCCCC2)CN1)c1ccc(Br)cc1	ZINC000030874670	556514347	/nfs/dbraw/zinc/51/43/47/556514347.db2.gz	HXFXKNYOUAOCGL-UHFFFAOYSA-N	0	0	427.368	2.794	40	30		IFEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccc(C)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000032504855	556538914	/nfs/dbraw/zinc/53/89/14/556538914.db2.gz	BEWFIYOCUZWTLU-VAIHUBBGSA-N	0	0	430.551	2.848	40	30		IFEBRN
Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)c1	ZINC000032508222	556539778	/nfs/dbraw/zinc/53/97/78/556539778.db2.gz	UISZMLCDGRMCAW-STWLBSENSA-N	0	0	444.534	2.568	40	30		IFEBRN
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000032635009	556543508	/nfs/dbraw/zinc/54/35/08/556543508.db2.gz	HILIUMWXMCJCOW-PTTFWAKNSA-N	0	0	435.340	2.846	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000033834197	556568463	/nfs/dbraw/zinc/56/84/63/556568463.db2.gz	IDJQZNDBBBHWMN-DPZKZMLUSA-N	0	0	428.441	2.771	40	30		IFEBRN
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000225015536	556673919	/nfs/dbraw/zinc/67/39/19/556673919.db2.gz	XATXMTXXJSJSBM-UHFFFAOYSA-N	0	0	436.442	2.780	40	30		IFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(O)c1	ZINC000018030797	556681839	/nfs/dbraw/zinc/68/18/39/556681839.db2.gz	ZUHUKYOJROICEJ-UOXRKKOCSA-N	0	0	443.496	2.965	40	30		IFEBRN
C#CCOc1c(Br)cc([C@H]2NC(=S)N=C(C)C2C(=O)OCC)cc1OC	ZINC000408826863	556866430	/nfs/dbraw/zinc/86/64/30/556866430.db2.gz	TZQOQQFLPOXGOR-OAHLLOKOSA-N	0	0	439.331	2.826	40	30		IFEBRN
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)cc(Br)c1OCC(=O)OC	ZINC000408930341	556894365	/nfs/dbraw/zinc/89/43/65/556894365.db2.gz	VTICZJTUZDUOKQ-VTKQNTJFSA-N	0	0	443.319	2.932	40	30		IFEBRN
COCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)S/C1=N\c1ccc(OC)cc1	ZINC000408939656	556896508	/nfs/dbraw/zinc/89/65/08/556896508.db2.gz	TVXRIGJUNZCLCS-ZZSQQICMSA-N	0	0	441.509	2.810	40	30		IFEBRN
COC(=O)COc1cc(Br)c(CN=Nc2ncccc2[N+](=O)[O-])cc1OC	ZINC000409094158	556949746	/nfs/dbraw/zinc/94/97/46/556949746.db2.gz	CKZQFGAFXNDBLZ-UFWORHAWSA-N	0	0	439.222	2.759	40	30		IFEBRN
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(N3CCOCC3)cc2)S1	ZINC000409091803	556951874	/nfs/dbraw/zinc/95/18/74/556951874.db2.gz	RVNASFBRJRBECZ-VKAVYKQESA-N	0	0	430.526	2.871	40	30		IFEBRN
C=CCOc1c(I)cc(/C=C2\NC(=O)N(CC=C)C2=O)cc1OC	ZINC000409126419	556965356	/nfs/dbraw/zinc/96/53/56/556965356.db2.gz	OVZZMLWDKVZWBC-LCYFTJDESA-N	0	0	440.237	2.943	40	30		IFEBRN
C=CCN1C(=O)N/C(=C/c2cccc(OC)c2OCC(=O)Nc2ccc(F)cc2)C1=O	ZINC000409128128	556966288	/nfs/dbraw/zinc/96/62/88/556966288.db2.gz	RQRWXSPZEFRUCI-SFQUDFHCSA-N	0	0	425.416	2.931	40	30		IFEBRN
C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1O[C@@H](C)C(=O)OC	ZINC000409340750	557068468	/nfs/dbraw/zinc/06/84/68/557068468.db2.gz	AUKJNYXSQRSIRW-AWEZNQCLSA-N	0	0	437.452	2.662	40	30		IFEBRN
C#CCOc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC	ZINC000409362401	557082838	/nfs/dbraw/zinc/08/28/38/557082838.db2.gz	VFQJKVZRWKJISD-UHFFFAOYSA-N	0	0	428.242	2.767	40	30		IFEBRN
CCOC(=O)COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br	ZINC000409357956	557085073	/nfs/dbraw/zinc/08/50/73/557085073.db2.gz	SIEGZLQZWVNUAI-UHFFFAOYSA-N	0	0	446.257	2.689	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccccc1F)S(C)(=O)=O	ZINC000220594557	557127366	/nfs/dbraw/zinc/12/73/66/557127366.db2.gz	AYEDGMHJHAUCTO-SFHVURJKSA-N	0	0	433.505	2.925	40	30		IFEBRN
COc1cc(C=NNc2nc(C)cc(=O)[nH]2)ccc1OS(=O)(=O)c1cc(C)ccc1C	ZINC000097991095	557186667	/nfs/dbraw/zinc/18/66/67/557186667.db2.gz	SCOGQZWZIPCXHQ-UUYOSTAYSA-N	0	0	442.497	2.917	40	30		IFEBRN
Cn1c2nc(N=NCc3ccccc3Cl)n(Cc3ccccc3F)c2c(=O)n(C)c1=O	ZINC000096306649	557196082	/nfs/dbraw/zinc/19/60/82/557196082.db2.gz	DHQXYOZRSJSLJN-BHGWPJFGSA-N	0	0	440.866	2.721	40	30		IFEBRN
Cc1nc(Nc2nc(C(=O)NCCOC(C)C)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	ZINC000585294823	557269286	/nfs/dbraw/zinc/26/92/86/557269286.db2.gz	VGCLHCJBWKHUEZ-MRXNPFEDSA-N	0	0	443.577	2.843	40	30		IFEBRN
CCc1nc(CNC(=O)c2csc(Nc3cccc([C@H]4CCCN4CC#N)n3)n2)no1	ZINC000585295009	557270166	/nfs/dbraw/zinc/27/01/66/557270166.db2.gz	XXGSMUUVIVNZEU-OAHLLOKOSA-N	0	0	438.517	2.818	40	30		IFEBRN
COc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000100891946	557277921	/nfs/dbraw/zinc/27/79/21/557277921.db2.gz	FOARISQLKNSGLW-UOOAFGRTSA-N	0	0	447.494	2.519	40	30		IFEBRN
C=CCN1C(=O)[C@@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1cccs1	ZINC000100973099	557280255	/nfs/dbraw/zinc/28/02/55/557280255.db2.gz	CIWYERJYYMQTGW-NXHAUGRDSA-N	0	0	435.552	2.952	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2)cc1	ZINC000101305507	557287176	/nfs/dbraw/zinc/28/71/76/557287176.db2.gz	VOWLSUKVCZQKBA-NJOYMBDGSA-N	0	0	430.551	2.848	40	30		IFEBRN
Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101309918	557288163	/nfs/dbraw/zinc/28/81/63/557288163.db2.gz	DDEYLNXZTKOVSD-CKVSNKFESA-N	0	0	430.551	2.984	40	30		IFEBRN
Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1C	ZINC000101310670	557288711	/nfs/dbraw/zinc/28/87/11/557288711.db2.gz	BKXYQYVGRQVFFG-YTCPRFGJSA-N	0	0	430.551	2.984	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)cc1	ZINC000101311992	557288853	/nfs/dbraw/zinc/28/88/53/557288853.db2.gz	YFADRBXGIOOYPF-QZDOXPCSSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)cc1	ZINC000101311987	557288915	/nfs/dbraw/zinc/28/89/15/557288915.db2.gz	YFADRBXGIOOYPF-NJOYMBDGSA-N	0	0	430.551	2.848	40	30		IFEBRN
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	ZINC000101312773	557289155	/nfs/dbraw/zinc/28/91/55/557289155.db2.gz	PTGFAGSNFNYCJZ-RSBDWGPQSA-N	0	0	426.560	2.741	40	30		IFEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312595	557289297	/nfs/dbraw/zinc/28/92/97/557289297.db2.gz	SKTLJGHNULCFRC-AEZKDZDTSA-N	0	0	446.550	2.548	40	30		IFEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1C	ZINC000101318135	557290931	/nfs/dbraw/zinc/29/09/31/557290931.db2.gz	NUPXXMIOKWNTNZ-QZDOXPCSSA-N	0	0	430.551	2.984	40	30		IFEBRN
Cc1ccc(C(=O)Nc2cccc(/C=N/NC(=S)NCCCN3CCOCC3)c2)cc1	ZINC000024037965	557321024	/nfs/dbraw/zinc/32/10/24/557321024.db2.gz	VFUILSAZUJUAQZ-KOEQRZSOSA-N	0	0	439.585	2.768	40	30		IFEBRN
N#CC1(c2ccc(NC(=O)CCc3ccc(S(=O)(=O)N4CCOCC4)cc3)cc2)CC1	ZINC000222892526	557399598	/nfs/dbraw/zinc/39/95/98/557399598.db2.gz	HENOEHVCEHWMAI-UHFFFAOYSA-N	0	0	439.537	2.834	40	30		IFEBRN
COc1ccc(C(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1S(=O)(=O)N1CCOCC1	ZINC000222919712	557402586	/nfs/dbraw/zinc/40/25/86/557402586.db2.gz	HJTGBMFNPTZEHW-UHFFFAOYSA-N	0	0	441.509	2.524	40	30		IFEBRN
C=CCOc1ccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)cc1	ZINC000014396882	557435313	/nfs/dbraw/zinc/43/53/13/557435313.db2.gz	WWCFPQJTORRCIW-UHFFFAOYSA-N	0	0	432.498	2.817	40	30		IFEBRN
COc1cc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CCc2ccc(OC)c(OC)c2)ccc1O	ZINC000018268150	557497224	/nfs/dbraw/zinc/49/72/24/557497224.db2.gz	KXCWKQLZZOTILR-OAQYLSRUSA-N	0	0	427.453	2.945	40	30		IFEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(O)cc2)C[C@H](C)O1	ZINC000059523012	557827202	/nfs/dbraw/zinc/82/72/02/557827202.db2.gz	LXXBZBFTJMLPCT-ONHWBPOFSA-N	0	0	434.474	2.544	40	30		IFEBRN
C#CCOc1c(Br)cc(Br)cc1C=C1C(=O)NC(=S)NC1=O	ZINC000096593805	557838501	/nfs/dbraw/zinc/83/85/01/557838501.db2.gz	PTPFYPGUJGRPAK-UHFFFAOYSA-N	0	0	444.104	2.978	40	30		IFEBRN
C=CCN(C)C(=O)C[C@@H]1c2nc(NC(C)=O)sc2C[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]12C	ZINC000003841069	560190133	/nfs/dbraw/zinc/19/01/33/560190133.db2.gz	FDXUSXBTMDBYBB-LUAASJNPSA-N	0	0	435.590	2.552	40	30	biogenic,in-vitro	IFEBRN
CCCOc1ccc(/C=N/c2ccc(OC)c(S(=O)(=O)N3CCOCC3)c2)c(O)c1	ZINC000009509169	562972543	/nfs/dbraw/zinc/97/25/43/562972543.db2.gz	GFEZJVFCUQAHFG-PXLXIMEGSA-N	0	0	434.514	2.961	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(CC)cc1)S(C)(=O)=O	ZINC000220274665	568795650	/nfs/dbraw/zinc/79/56/50/568795650.db2.gz	SXBJNOGDDXFTSL-INIZCTEOSA-N	0	0	429.542	2.958	40	30		IFEBRN
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)s1	ZINC000016008115	568828913	/nfs/dbraw/zinc/82/89/13/568828913.db2.gz	JKRCJLPIDQHMIX-UHFFFAOYSA-N	0	0	442.563	2.995	40	30		IFEBRN
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)c2cccnc2)CCO1	ZINC000019016001	568852759	/nfs/dbraw/zinc/85/27/59/568852759.db2.gz	PCJKKQFXRTYPKC-SANMLTNESA-N	0	0	442.519	2.900	40	30		IFEBRN
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	ZINC000019015241	568853012	/nfs/dbraw/zinc/85/30/12/568853012.db2.gz	ZHMZOMONSGPDBX-NFBKMPQASA-N	0	0	449.526	2.787	40	30		IFEBRN
CN(CC(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1)[C@@H]1CCS(=O)(=O)C1	ZINC000019585930	568854439	/nfs/dbraw/zinc/85/44/39/568854439.db2.gz	NGSAQOCUDKPJRQ-OAQYLSRUSA-N	0	0	439.581	2.524	40	30		IFEBRN
C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(C(=O)OC)cc1	ZINC000102960500	568900272	/nfs/dbraw/zinc/90/02/72/568900272.db2.gz	ZKOMLDXKWHIFPM-NZSCJIQFSA-N	0	0	436.493	2.777	40	30		IFEBRN
CCOC(=O)C1=c2/c(=C/c3cccs3)c(N)c(C#N)n2C(=O)[C@@H](c2cccs2)S1	ZINC000006545884	568930987	/nfs/dbraw/zinc/93/09/87/568930987.db2.gz	ATXIMBJAYKZSFZ-XLNAKTSKSA-N	0	0	441.559	2.693	40	30		IFEBRN
CC(=O)OCC(=O)[C@]12N=C(C)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C	ZINC000253534625	569182835	/nfs/dbraw/zinc/18/28/35/569182835.db2.gz	FBHSPRKOSMHSIF-AKUCTZEXSA-N	0	0	441.524	2.563	40	30		IFEBRN
COC(=O)c1ccc(CN2C(=O)N/C(=C/c3cc(Cl)cc(OC)c3OCC#N)C2=O)o1	ZINC000108089608	569252320	/nfs/dbraw/zinc/25/23/20/569252320.db2.gz	JWGMDDQWFBOFSK-RIYZIHGNSA-N	0	0	445.815	2.723	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	ZINC000008971739	569292711	/nfs/dbraw/zinc/29/27/11/569292711.db2.gz	ALRTVVBESAYMHI-ZMXPYHLOSA-N	0	0	434.514	2.895	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000009449486	569296515	/nfs/dbraw/zinc/29/65/15/569296515.db2.gz	PYRYQNICPQAOSV-WEOMKZMOSA-N	0	0	434.514	2.895	40	30		IFEBRN
Cc1cc(C)c2cc(C#N)c(NCCCNC(=S)NCCCN3CCOCC3)nc2c1	ZINC000020151316	569336231	/nfs/dbraw/zinc/33/62/31/569336231.db2.gz	QTDFRLFUFZHRLA-UHFFFAOYSA-N	0	0	440.617	2.712	40	30		IFEBRN
CC(=O)NC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1/C=C1/C(=O)Oc2ccccc2C1=O	ZINC000017222470	341977367	/nfs/dbraw/zinc/97/73/67/341977367.db2.gz	ZZOIDNCOXBGNNJ-NMYAVHRMSA-N	0	0	435.823	2.701	40	30		IFEBRN
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3cccnc3)C2)cc1	ZINC000004259003	291349189	/nfs/dbraw/zinc/34/91/89/291349189.db2.gz	BRGGTTYHSKXIIQ-FXAWDEMLSA-N	0	0	439.475	2.627	40	30	biogenic,in-vitro	IFEBRN
Cc1ccc(Cn2c(N=NC(C)c3ccc([N+](=O)[O-])cc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000026608006	518452601	/nfs/dbraw/zinc/45/26/01/518452601.db2.gz	ZISXCEIZKFHJGL-QFEZKATASA-N	0	0	447.455	2.524	40	30		IFEBRN
C=C1C(=O)O[C@H]2CC(COC(=O)C(C)C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@H]12	ZINC000035459305	518659263	/nfs/dbraw/zinc/65/92/63/518659263.db2.gz	AAHSTEUFCXJGIV-SBHNUVDQSA-N	0	0	436.501	2.895	40	30	biogenic,in-vitro	IFEBRN
C=CC(C)(C)[C@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	ZINC000035270688	518682792	/nfs/dbraw/zinc/68/27/92/518682792.db2.gz	IDMNDTVGFAYTCQ-PWAJYCBGSA-N	0	0	449.551	2.998	40	30	biogenic,in-vitro	IFEBRN
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1ccncc1	ZINC000013505790	518730393	/nfs/dbraw/zinc/73/03/93/518730393.db2.gz	ROLIHOPWVNPPMN-QFIPXVFZSA-N	0	0	439.516	2.911	40	30		IFEBRN
C=CCN1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(OC)cc2)CC1	ZINC000022929528	518868431	/nfs/dbraw/zinc/86/84/31/518868431.db2.gz	CWPIDPSUKOEKLY-HSZRJFAPSA-N	0	0	434.544	2.632	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1	ZINC000224786044	518941656	/nfs/dbraw/zinc/94/16/56/518941656.db2.gz	FIEJAPFPWVXRBF-FQEVSTJZSA-N	0	0	445.541	2.794	40	30		IFEBRN
CC(=O)N=C1NC(=Cc2ccc(Cl)cc2)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O	ZINC000001636607	519355871	/nfs/dbraw/zinc/35/58/71/519355871.db2.gz	ZZOIDNCOXBGNNJ-KQRVFROYSA-N	0	0	435.823	2.701	40	30		IFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000019638147	520208267	/nfs/dbraw/zinc/20/82/67/520208267.db2.gz	HINJDGKTYIISTG-FOPRYUNUSA-N	0	0	443.496	2.967	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000035402000	520502983	/nfs/dbraw/zinc/50/29/83/520502983.db2.gz	RVMZVLGNRJHSPE-GCKAQTDUSA-N	0	0	443.496	2.967	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000013567995	520504596	/nfs/dbraw/zinc/50/45/96/520504596.db2.gz	GKONDRLBMCUNPO-LIUKBUMOSA-N	0	0	441.480	2.982	40	30		IFEBRN
CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCc2ccccc2)cc1	ZINC000012551630	520855164	/nfs/dbraw/zinc/85/51/64/520855164.db2.gz	DMPKECIKJAXJCH-BUVRLJJBSA-N	0	0	432.484	2.511	40	30		IFEBRN
CCC[C@H](O)O[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	ZINC000021999642	521191947	/nfs/dbraw/zinc/19/19/47/521191947.db2.gz	AHBITDWKGYOVSC-JRMPYUKISA-N	0	0	432.557	2.556	40	30		IFEBRN
CCCn1c2nnc(S[C@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n2c2ccccc2c1=O	ZINC000009395856	521642315	/nfs/dbraw/zinc/64/23/15/521642315.db2.gz	YYNOKELPFFHMMF-SZNDQCEHSA-N	0	0	426.546	2.989	40	30		IFEBRN
COc1ccc(/C(C)=N/N=C2/NC(=O)C[C@H](C(=O)Nc3cccc([N+](=O)[O-])c3)S2)cc1	ZINC000013423971	523361945	/nfs/dbraw/zinc/36/19/45/523361945.db2.gz	SLVTXCSQAKMUIJ-UXHMZNKVSA-N	0	0	441.469	2.944	40	30		IFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc2c(c1)OCO2	ZINC000004624847	523943269	/nfs/dbraw/zinc/94/32/69/523943269.db2.gz	KZWIGPYSXCKUMT-ZQBYOIRZSA-N	0	0	441.480	2.980	40	30		IFEBRN
COc1ccc(N2/C(=N/C(=O)[C@@H](C)Oc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000013554371	524380704	/nfs/dbraw/zinc/38/07/04/524380704.db2.gz	JOUVMXMFQXLNKZ-OZUGXWKWSA-N	0	0	446.550	2.764	40	30		IFEBRN
COc1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000084489138	524532686	/nfs/dbraw/zinc/53/26/86/524532686.db2.gz	MNYIMFIXJMNPHN-CAYDIFKVSA-N	0	0	430.551	2.929	40	30		IFEBRN
COc1ccccc1N1/C(=N/C(=O)[C@@H](C)Oc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000013556122	524534224	/nfs/dbraw/zinc/53/42/24/524534224.db2.gz	QRDZHQQUWCPLNL-JPNCMOIGSA-N	0	0	446.550	2.764	40	30		IFEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	ZINC000101314634	524916718	/nfs/dbraw/zinc/91/67/18/524916718.db2.gz	VBQQNEUSINWYCT-UGJKGHESSA-N	0	0	434.514	2.815	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(F)c1	ZINC000015894374	525947388	/nfs/dbraw/zinc/94/73/88/525947388.db2.gz	ALRTVVBESAYMHI-JSYKFMEYSA-N	0	0	434.514	2.895	40	30		IFEBRN
NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccc(Cl)cc1)N2Cc1ccc(F)cc1	ZINC000008295601	527013964	/nfs/dbraw/zinc/01/39/64/527013964.db2.gz	NBWGAFSZNPLOBJ-NEZSUUKFSA-N	0	0	449.935	2.680	40	30	biogenic,in-vitro	IFEBRN
O=S(=O)(Cc1cccc(F)c1)OC1CCN(S(=O)(=O)Cc2cccc(F)c2)CC1	ZINC000091351573	527194780	/nfs/dbraw/zinc/19/47/80/527194780.db2.gz	PYHKPBVCGIMVRD-UHFFFAOYSA-N	0	0	445.509	2.806	40	30		IFEBRN
COC(=O)[C@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1	ZINC000001728177	555710857	/nfs/dbraw/zinc/71/08/57/555710857.db2.gz	CRGZVZQOSILHGM-IEBWSBKVSA-N	0	0	433.482	2.653	40	30		IFEBRN
COC(=O)[C@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1	ZINC000001728176	555710924	/nfs/dbraw/zinc/71/09/24/555710924.db2.gz	CRGZVZQOSILHGM-PKOBYXMFSA-N	0	0	433.482	2.653	40	30		IFEBRN
CC(=O)N=C1NC(=Cc2ccc(Cl)cc2)C(=O)N1C=C1C(=O)Oc2ccccc2C1=O	ZINC000005853513	556067790	/nfs/dbraw/zinc/06/77/90/556067790.db2.gz	ZZOIDNCOXBGNNJ-ZTLHOUMVSA-N	0	0	435.823	2.701	40	30		IFEBRN
C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2OC)c1	ZINC000408700861	556105787	/nfs/dbraw/zinc/10/57/87/556105787.db2.gz	NBSHIHAYIBWWKF-UHFFFAOYSA-N	0	0	432.498	2.533	40	30		IFEBRN
CO/N=C1\c2sccc2[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O	ZINC000008665760	556197649	/nfs/dbraw/zinc/19/76/49/556197649.db2.gz	JDHFUGJVMSDXFK-WHUGZBEWSA-N	0	0	445.541	2.766	40	30		IFEBRN
C=CCc1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)cc(OCC)c1OC	ZINC000214672050	556339905	/nfs/dbraw/zinc/33/99/05/556339905.db2.gz	QIHWITQRBFBKKK-QGOAFFKASA-N	0	0	446.525	2.718	40	30		IFEBRN
O=S(=O)(N=C1NCN(Cc2ccccc2Cl)CN1)c1ccc(Br)cc1	ZINC000030874740	556514289	/nfs/dbraw/zinc/51/42/89/556514289.db2.gz	CKQFEZIIDFFEQL-UHFFFAOYSA-N	0	0	443.754	2.757	40	30		IFEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccc(C)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000032504850	556538971	/nfs/dbraw/zinc/53/89/71/556538971.db2.gz	BEWFIYOCUZWTLU-FGRRUMEVSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1cccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000032507254	556539556	/nfs/dbraw/zinc/53/95/56/556539556.db2.gz	NSXUCMBHVCQSDA-NJOYMBDGSA-N	0	0	430.551	2.848	40	30		IFEBRN
Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1	ZINC000032508226	556539861	/nfs/dbraw/zinc/53/98/61/556539861.db2.gz	NSZLPGPVBQJRRQ-STWLBSENSA-N	0	0	444.534	2.568	40	30		IFEBRN
C=CCN(Cc1ccc(C(=O)NCCCOC)cc1)S(=O)(=O)c1ccc(OC)cc1	ZINC000224483990	556630509	/nfs/dbraw/zinc/63/05/09/556630509.db2.gz	IBWWHXNHWOZHSP-UHFFFAOYSA-N	0	0	432.542	2.838	40	30		IFEBRN
O=C(C=Cc1ccccc1)Cc1nc2nnc(NC(=O)Nc3ccc(Cl)cc3)n2[nH]c1=O	ZINC000017143037	556669746	/nfs/dbraw/zinc/66/97/46/556669746.db2.gz	ZQYLIVXSAVZSMJ-WDZFZDKYSA-N	0	0	449.858	2.935	40	30		IFEBRN
COc1cc(/C=C2/SC(=S)N(/C=C3\C(=O)C=C(C)OC3=O)C2=O)cc(OC)c1OC	ZINC000017223286	556673966	/nfs/dbraw/zinc/67/39/66/556673966.db2.gz	OTFUGQJRYJEDLQ-JWSKOIFUSA-N	0	0	447.490	2.827	40	30		IFEBRN
C=CCSc1nnc(NC(=O)CN(c2ccc(OCC)cc2)S(C)(=O)=O)s1	ZINC000225677077	556682848	/nfs/dbraw/zinc/68/28/48/556682848.db2.gz	LQCHRJJWDSLCGE-UHFFFAOYSA-N	0	0	428.561	2.620	40	30		IFEBRN
CC[C@@]1(C)NC(=O)N(N=Cc2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)C1=O	ZINC000003528366	556817425	/nfs/dbraw/zinc/81/74/25/556817425.db2.gz	CCPWULCYFYILIC-IGPUNGKJSA-N	0	0	425.441	2.977	40	30		IFEBRN
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)cc1OC	ZINC000006282465	556831084	/nfs/dbraw/zinc/83/10/84/556831084.db2.gz	KLNBWWLLYKQTOM-FQEVSTJZSA-N	0	0	427.453	2.901	40	30		IFEBRN
O=C(Oc1ccc(/C=N/NC(=S)NC[C@@H]2CCCO2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000008883126	556850704	/nfs/dbraw/zinc/85/07/04/556850704.db2.gz	BURIAYWBIUDTLV-YPKZHZFPSA-N	0	0	428.470	2.791	40	30		IFEBRN
C#CCOc1c(I)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OC	ZINC000408930505	556894346	/nfs/dbraw/zinc/89/43/46/556894346.db2.gz	XXKVPMFNUGEWMM-PKOZXGCMSA-N	0	0	442.278	2.844	40	30		IFEBRN
C[C@@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1C=NNC(N)=N[N+](=O)[O-]	ZINC000408975502	556906004	/nfs/dbraw/zinc/90/60/04/556906004.db2.gz	LDNUNWVUXILLBK-RHJMSYDWSA-N	0	0	446.512	2.992	40	30		IFEBRN
CCOc1cc(/C=N\NC(=S)Nc2ccccc2)ccc1OCC(=O)N1CCOCC1	ZINC000409015178	556920711	/nfs/dbraw/zinc/92/07/11/556920711.db2.gz	ARYCTBIAELDJCN-HAHDFKILSA-N	0	0	442.541	2.643	40	30		IFEBRN
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)c(OC)c(OC)c1	ZINC000409125513	556964906	/nfs/dbraw/zinc/96/49/06/556964906.db2.gz	FWNORUAJFJYPQI-AWEZNQCLSA-N	0	0	438.274	2.931	40	30		IFEBRN
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OC)c(Br)c2)C1=O	ZINC000409125388	556964949	/nfs/dbraw/zinc/96/49/49/556964949.db2.gz	DBWZHLYEBHXNBO-KPKJPENVSA-N	0	0	429.654	2.733	40	30		IFEBRN
CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/NC(N)=S)nnc1-c1ccncc1	ZINC000409188821	556988674	/nfs/dbraw/zinc/98/86/74/556988674.db2.gz	AUSTVCZYTHYYGC-KEBDBYFISA-N	0	0	428.503	2.587	40	30		IFEBRN
COc1cc(/C=C2\SC(=O)N(CC(=O)NCc3ccco3)C2=O)ccc1OCC#N	ZINC000409215526	557010411	/nfs/dbraw/zinc/01/04/11/557010411.db2.gz	AODUJYHKVQCEEX-YVLHZVERSA-N	0	0	427.438	2.543	40	30		IFEBRN
CCCNC(=O)CN1C(=O)S/C(=C\c2cc(Br)ccc2OCC#N)C1=O	ZINC000409217579	557012276	/nfs/dbraw/zinc/01/22/76/557012276.db2.gz	QHVYNKXGMKVXJC-ZROIWOOFSA-N	0	0	438.303	2.914	40	30		IFEBRN
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3CC)C2=O)cc1OC	ZINC000409242895	557032913	/nfs/dbraw/zinc/03/29/13/557032913.db2.gz	PPDITZVTBYKIPB-CPNJWEJPSA-N	0	0	433.464	2.801	40	30		IFEBRN
COC(=O)COc1cccc(C=Nn2c(C)nc3ccc(Br)cc3c2=O)c1	ZINC000409304614	557058547	/nfs/dbraw/zinc/05/85/47/557058547.db2.gz	KFPPLWMUERJBNJ-UHFFFAOYSA-N	0	0	430.258	2.901	40	30		IFEBRN
C=CCn1c(CNC(=O)c2cccc(C)c2)nnc1SCC(=O)Nc1nccs1	ZINC000409327778	557062349	/nfs/dbraw/zinc/06/23/49/557062349.db2.gz	MTPLSVKXKZWVQG-UHFFFAOYSA-N	0	0	428.543	2.890	40	30		IFEBRN
COC(=O)COc1ccc(-n2c(C)cc(C=Nn3c(=O)[nH]c4ccccc4c3=O)c2C)cc1	ZINC000409353064	557080378	/nfs/dbraw/zinc/08/03/78/557080378.db2.gz	YFUJVPFUBTWDOC-UHFFFAOYSA-N	0	0	446.463	2.944	40	30		IFEBRN
N#CCOc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]	ZINC000409359403	557085964	/nfs/dbraw/zinc/08/59/64/557085964.db2.gz	OEXBMWBXJAJTNA-UHFFFAOYSA-N	0	0	444.201	2.557	40	30		IFEBRN
COc1cccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c1OCC(N)=O	ZINC000409406722	557106669	/nfs/dbraw/zinc/10/66/69/557106669.db2.gz	YLGPBNCYQMENLC-UHFFFAOYSA-N	0	0	428.448	2.818	40	30		IFEBRN
C=CCSc1nnc(NC(=O)CN(c2cccc(SC)c2)S(C)(=O)=O)s1	ZINC000222996536	557147787	/nfs/dbraw/zinc/14/77/87/557147787.db2.gz	UTNUTMFUMGVIDA-UHFFFAOYSA-N	0	0	430.602	2.943	40	30		IFEBRN
CN1CCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(CC#N)cc3)ccc2Cl)CC1	ZINC000216870270	557160051	/nfs/dbraw/zinc/16/00/51/557160051.db2.gz	ODFGTFMDQCGTKR-UHFFFAOYSA-N	0	0	432.933	2.594	40	30		IFEBRN
C#CCOc1c(Br)cc(/C=C2\SC(=O)N(CC(=O)OC)C2=O)cc1OC	ZINC000106744309	557160562	/nfs/dbraw/zinc/16/05/62/557160562.db2.gz	VOWOXBCZWDGPHI-JYRVWZFOSA-N	0	0	440.271	2.679	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC	ZINC000095915240	557161275	/nfs/dbraw/zinc/16/12/75/557161275.db2.gz	ULZQMLXVJQUVCC-AQJJMAKXSA-N	0	0	446.550	2.548	40	30		IFEBRN
CCCn1c(N=NCc2ccc(OCc3ccccc3)cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306592	557196093	/nfs/dbraw/zinc/19/60/93/557196093.db2.gz	JRAYHJQPIXVFCC-MFKUBSTISA-N	0	0	446.511	2.869	40	30		IFEBRN
CCOCCCNC(=O)c1csc(Nc2cc(C)nc([C@@H]3CCCN(CC#N)C3)n2)n1	ZINC000585294483	557234517	/nfs/dbraw/zinc/23/45/17/557234517.db2.gz	RWWQSIQWFUOMDU-MRXNPFEDSA-N	0	0	443.577	2.845	40	30		IFEBRN
Cc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301770	557286241	/nfs/dbraw/zinc/28/62/41/557286241.db2.gz	YHWFMESFZITWEN-QSDHIIRHSA-N	0	0	430.551	2.671	40	30		IFEBRN
COc1ccc(CCN2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302612	557286603	/nfs/dbraw/zinc/28/66/03/557286603.db2.gz	VYVDTADAMCBDTN-LPDJZZSPSA-N	0	0	444.578	2.577	40	30		IFEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304333	557286877	/nfs/dbraw/zinc/28/68/77/557286877.db2.gz	XALBKCZGXGTXJN-IVLCKQPMSA-N	0	0	432.523	2.619	40	30		IFEBRN
Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101309912	557288185	/nfs/dbraw/zinc/28/81/85/557288185.db2.gz	DDEYLNXZTKOVSD-MVMOUZJFSA-N	0	0	430.551	2.984	40	30		IFEBRN
Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1C	ZINC000101310667	557288395	/nfs/dbraw/zinc/28/83/95/557288395.db2.gz	BKXYQYVGRQVFFG-NJOYMBDGSA-N	0	0	430.551	2.984	40	30		IFEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	ZINC000101316886	557290566	/nfs/dbraw/zinc/29/05/66/557290566.db2.gz	NIYTZZUAUHJQEA-BCJDZXADSA-N	0	0	442.868	2.607	40	30		IFEBRN
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000101317967	557290963	/nfs/dbraw/zinc/29/09/63/557290963.db2.gz	VGBGGHOZOIXJBL-YBTPXPDKSA-N	0	0	436.555	2.987	40	30		IFEBRN
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc2c(c1)OCO2	ZINC000101317970	557290966	/nfs/dbraw/zinc/29/09/66/557290966.db2.gz	VGBGGHOZOIXJBL-FXENKHCOSA-N	0	0	436.555	2.987	40	30		IFEBRN
COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318788	557291197	/nfs/dbraw/zinc/29/11/97/557291197.db2.gz	ABCOIBKXAHBHQV-QZDOXPCSSA-N	0	0	430.551	2.929	40	30		IFEBRN
CCOc1ccccc1NC(=O)C(NNC(C)(C)C)=C1C(=O)Nc2ccccc2[S@@]1=O	ZINC000104297158	557324293	/nfs/dbraw/zinc/32/42/93/557324293.db2.gz	FQCVZGNUANHBPR-QDLQUAAUSA-N	0	0	442.541	2.896	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000015894398	557466404	/nfs/dbraw/zinc/46/64/04/557466404.db2.gz	RMGWVPUCEBTLGP-GZGGRLTQSA-N	0	0	448.541	2.890	40	30		IFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](OC(C)=O)C4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C	ZINC000118935491	557494212	/nfs/dbraw/zinc/49/42/12/557494212.db2.gz	OTJRAKWLHKLUFY-XTCBLOAJSA-N	0	0	446.540	2.923	40	30		IFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@@]21C	ZINC000119359388	557497024	/nfs/dbraw/zinc/49/70/24/557497024.db2.gz	VGWHXLPBXXDYHH-UJJXKLMESA-N	0	0	448.556	2.955	40	30		IFEBRN
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2ccc(CC#N)cc2)C1	ZINC000226050040	557802707	/nfs/dbraw/zinc/80/27/07/557802707.db2.gz	CMCKUVKSJNWMBH-MRXNPFEDSA-N	0	0	431.489	2.940	40	30		IFEBRN
C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000014829204	560226960	/nfs/dbraw/zinc/22/69/60/560226960.db2.gz	JCJPVNDLAAXNEX-FKHUDQKESA-N	0	0	426.421	2.513	40	30	biogenic,in-vitro	IFEBRN
C=CCS(=O)(=O)N1CCNC(=O)[C@@H](Cc2ccccc2-c2cc(F)ccc2OC)C1	ZINC000019561821	568854489	/nfs/dbraw/zinc/85/44/89/568854489.db2.gz	JLLLTIGGPIAYLJ-KRWDZBQOSA-N	0	0	432.517	2.608	40	30		IFEBRN
CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(O)c(OCC)c1	ZINC000102960692	568890957	/nfs/dbraw/zinc/89/09/57/568890957.db2.gz	HPWDVKLSXDLGOD-CUAZKVIDSA-N	0	0	426.498	2.928	40	30		IFEBRN
O=C(NCCCc1cn[nH]c1)c1cnc(N2CCOCC2)c(C#Cc2ccc(F)cc2)c1	ZINC000257321039	568922136	/nfs/dbraw/zinc/92/21/36/568922136.db2.gz	VZVOKSWUNHTZBL-UHFFFAOYSA-N	0	0	433.487	2.543	40	30		IFEBRN
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(NCCCn3ccnc3)o2)cc1	ZINC000036627634	569124938	/nfs/dbraw/zinc/12/49/38/569124938.db2.gz	IDAKJPBADSGDBF-UHFFFAOYSA-N	0	0	428.518	2.942	40	30		IFEBRN
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	ZINC000254716670	569209343	/nfs/dbraw/zinc/20/93/43/569209343.db2.gz	RHHFNCUIJAEFFE-NWDGGSPOSA-N	0	0	428.525	2.685	40	30		IFEBRN
CCC[C@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	ZINC000253527954	569283848	/nfs/dbraw/zinc/28/38/48/569283848.db2.gz	VOVIALXJUBGFJZ-LUOOCCKISA-N	0	0	430.541	2.717	40	30		IFEBRN
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000020310228	569359973	/nfs/dbraw/zinc/35/99/73/569359973.db2.gz	WIYJHRZBFYSQOB-HXUWFJFHSA-N	0	0	426.469	2.549	40	30		IFEBRN
CCC[C@@H]1O[C@@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	ZINC000245312522	569503016	/nfs/dbraw/zinc/50/30/16/569503016.db2.gz	VOVIALXJUBGFJZ-DUWQEGQWSA-N	0	0	430.541	2.717	40	30		IFEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1	ZINC000013506962	518732266	/nfs/dbraw/zinc/73/22/66/518732266.db2.gz	HFTDZPLVIPNSFB-QFIPXVFZSA-N	0	0	439.512	2.833	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cc(C)ccc1OC)S(C)(=O)=O	ZINC000220336897	518940996	/nfs/dbraw/zinc/94/09/96/518940996.db2.gz	LBIFBVVNOAALMF-INIZCTEOSA-N	0	0	445.541	2.713	40	30		IFEBRN
C=CC[NH2+][C@H](CC(=O)Nc1ccc(Nc2nc(C)c(C(=O)OCC)s2)cc1)C(=O)[O-]	ZINC000065090316	518960974	/nfs/dbraw/zinc/96/09/74/518960974.db2.gz	SDESFRLMUHHLJA-OAHLLOKOSA-N	0	0	432.502	2.929	40	30		IFEBRN
C=CCn1c2nc(-c3cccc(F)c3)nc(C(N)=O)c2n(CC(=O)c2ccccc2)c1=O	ZINC000012219399	519270590	/nfs/dbraw/zinc/27/05/90/519270590.db2.gz	GHWCFSNBWNUWMX-UHFFFAOYSA-N	0	0	431.427	2.567	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000035402004	520501591	/nfs/dbraw/zinc/50/15/91/520501591.db2.gz	RVMZVLGNRJHSPE-FOPRYUNUSA-N	0	0	443.496	2.967	40	30		IFEBRN
CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)cc1	ZINC000012558730	520855129	/nfs/dbraw/zinc/85/51/29/520855129.db2.gz	WMTVDJWAEWOAJO-PCLIKHOPSA-N	0	0	446.511	2.901	40	30		IFEBRN
CCOc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101308964	521032889	/nfs/dbraw/zinc/03/28/89/521032889.db2.gz	HNNGSRAHPMOJIP-QZDOXPCSSA-N	0	0	430.551	2.929	40	30		IFEBRN
COC(=O)c1ccc(/C=c2\s/c(=C(/C#N)C(=O)C(C)(C)C)n(-c3ccccc3)c2=O)cc1	ZINC000012621716	521939302	/nfs/dbraw/zinc/93/93/02/521939302.db2.gz	CLZAEOWMVIFRBU-FYNIDAKTSA-N	0	0	446.528	2.804	40	30		IFEBRN
COc1cc(/C=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(Br)c1O	ZINC000013382138	521990932	/nfs/dbraw/zinc/99/09/32/521990932.db2.gz	QHGCGRDLNQBZCY-CAOOACKPSA-N	0	0	444.263	2.692	40	30		IFEBRN
COC[C@@H]1OC(=O)c2coc3c2[C@]1(C)C1=C(C3=O)[C@H]2CCC(=O)[C@]2(C)C[C@H]1OC(C)=O	ZINC000071789745	522514864	/nfs/dbraw/zinc/51/48/64/522514864.db2.gz	QDLHCMPXEPAAMD-NKYCBMCGSA-N	0	0	428.437	2.536	40	30	in-vitro	IFEBRN
CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	ZINC000013565608	534645418	/nfs/dbraw/zinc/64/54/18/534645418.db2.gz	KTAMEJWCEXINTC-HSZRJFAPSA-N	0	0	433.556	2.711	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2)cc1	ZINC000101312342	523887025	/nfs/dbraw/zinc/88/70/25/523887025.db2.gz	UEAWDADDXZQHGK-YTCPRFGJSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508418	524384024	/nfs/dbraw/zinc/38/40/24/524384024.db2.gz	MAAYRFWESPTCEN-YTCPRFGJSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304329	524843400	/nfs/dbraw/zinc/84/34/00/524843400.db2.gz	XALBKCZGXGTXJN-AUSANRGPSA-N	0	0	432.523	2.619	40	30		IFEBRN
COc1cccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000032507257	526137637	/nfs/dbraw/zinc/13/76/37/526137637.db2.gz	NSXUCMBHVCQSDA-QZDOXPCSSA-N	0	0	430.551	2.848	40	30		IFEBRN
Cc1ccc2nc(NCCCNS(=O)(=O)c3ccc4c(c3)OCCO4)c(C#N)cc2c1	ZINC000035313093	526253986	/nfs/dbraw/zinc/25/39/86/526253986.db2.gz	CBTFAPPDUOELHB-UHFFFAOYSA-N	0	0	438.509	2.967	40	30		IFEBRN
O=C(C1=CC=CN2CCS(=O)(=O)N=C12)N1CCCS/C1=N\c1ccccc1Cl	ZINC000102380380	526272493	/nfs/dbraw/zinc/27/24/93/526272493.db2.gz	JRISINSPVUUTSV-ZZEZOPTASA-N	0	0	436.946	2.791	40	30		IFEBRN
NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccc(Cl)cc1)N2CC1CCCCC1	ZINC000008295940	527014394	/nfs/dbraw/zinc/01/43/94/527014394.db2.gz	BMDNEKFOOIBWGI-ZJQYEIQWSA-N	0	0	437.993	2.921	40	30	biogenic,in-vitro	IFEBRN
Cc1nc2sccn2c1/C=N/Nc1ccc(S(=O)(=O)N2CCCC2)cc1[N+](=O)[O-]	ZINC000009090760	527210048	/nfs/dbraw/zinc/21/00/48/527210048.db2.gz	INWVGDCNUIQYLY-WOJGMQOQSA-N	0	0	434.503	2.843	40	30		IFEBRN
C#CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC	ZINC000408566123	555908783	/nfs/dbraw/zinc/90/87/83/555908783.db2.gz	MVLDFRIIYHOXJV-UPNLOYSTSA-N	0	0	441.871	2.883	40	30		IFEBRN
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	ZINC000408704248	556109515	/nfs/dbraw/zinc/10/95/15/556109515.db2.gz	LGUJJQVDHMSNKT-OAHLLOKOSA-N	0	0	432.498	2.816	40	30		IFEBRN
N#Cc1ccccc1NC(=O)/C(=N\N)[C@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21	ZINC000008653538	556196844	/nfs/dbraw/zinc/19/68/44/556196844.db2.gz	IJLCEOMLHZLXON-XNWREOTLSA-N	0	0	439.431	2.617	40	30		IFEBRN
CCOC1(OCC)NC(=N)[C@@]2(C#N)[C@]1(C#N)[C@]21c2ccccc2N(Cc2ccccc2)C1=O	ZINC000015079607	556500651	/nfs/dbraw/zinc/50/06/51/556500651.db2.gz	NCLXADIGAJSLKZ-VXNXHJTFSA-N	0	0	441.491	2.602	40	30		IFEBRN
C[C@@H]1CCC[C@@H](N2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)[C@@H]1C	ZINC000030874581	556514254	/nfs/dbraw/zinc/51/42/54/556514254.db2.gz	GCQSNAMFGIYCLD-XJKCOSOUSA-N	0	0	429.384	2.728	40	30		IFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C	ZINC000031771408	556526175	/nfs/dbraw/zinc/52/61/75/556526175.db2.gz	OGDQCSZNJSAJKD-ICAWJIOWSA-N	0	0	436.520	2.691	40	30		IFEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccc(C)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000032504853	556538933	/nfs/dbraw/zinc/53/89/33/556538933.db2.gz	BEWFIYOCUZWTLU-AEZKDZDTSA-N	0	0	430.551	2.848	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000033936372	556569698	/nfs/dbraw/zinc/56/96/98/556569698.db2.gz	GZSFKJPQRLRXNY-JLBUNGTFSA-N	0	0	441.480	2.649	40	30		IFEBRN
CCOc1cc(/C=C2\SC(=N)NC2=O)cc(I)c1OCC#N	ZINC000013914787	556662159	/nfs/dbraw/zinc/66/21/59/556662159.db2.gz	NTKOTCQAKSWSGB-XFFZJAGNSA-N	0	0	429.239	2.731	40	30		IFEBRN
CCOc1ccccc1NC(=O)C(NNC(C)(C)C)=C1C(=O)Nc2ccccc2[S@@]1=O	ZINC000017216084	556673715	/nfs/dbraw/zinc/67/37/15/556673715.db2.gz	FQCVZGNUANHBPR-NUQFDRMSSA-N	0	0	442.541	2.896	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)s1	ZINC000225803334	556683105	/nfs/dbraw/zinc/68/31/05/556683105.db2.gz	GEOPJGJDDRBCRK-VIFPVBQESA-N	0	0	434.515	2.888	40	30		IFEBRN
CC(C)(C)P(=NC(=S)N/N=C1/CCCC(=O)C1)(N1CCOCC1)N1CCOCC1	ZINC000095351689	556756553	/nfs/dbraw/zinc/75/65/53/556756553.db2.gz	QOFAHVXNKJVXCZ-SILNSSARSA-N	0	0	443.554	2.854	40	30		IFEBRN
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)NCc3ccco3)cc2)C(C(=O)OC)=C1C	ZINC000408767857	556830259	/nfs/dbraw/zinc/83/02/59/556830259.db2.gz	QDSMIAVIEWLFDS-MOSHPQCFSA-N	0	0	436.464	2.833	40	30		IFEBRN
COc1ccc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)c(OC)c1	ZINC000006239594	556830661	/nfs/dbraw/zinc/83/06/61/556830661.db2.gz	RVVBCVVYEZMTDH-FQEVSTJZSA-N	0	0	427.453	2.901	40	30		IFEBRN
C#CCN1C(=O)S/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C1=O	ZINC000409046517	556929703	/nfs/dbraw/zinc/92/97/03/556929703.db2.gz	LBGOLUYGOVGXCS-MDWZMJQESA-N	0	0	440.271	2.679	40	30		IFEBRN
C#CCOc1c(Br)cc(Br)cc1C=C(C(=O)OC)C(=O)OC	ZINC000409044798	556930312	/nfs/dbraw/zinc/93/03/12/556930312.db2.gz	DIINSCUKYMRWPQ-UHFFFAOYSA-N	0	0	432.064	2.953	40	30		IFEBRN
COC(=O)COc1c(Br)cc(CN=Nc2ncccc2[N+](=O)[O-])cc1OC	ZINC000409072259	556945996	/nfs/dbraw/zinc/94/59/96/556945996.db2.gz	JMBGRGOJSICVDW-UFWORHAWSA-N	0	0	439.222	2.759	40	30		IFEBRN
C=CCc1cc(C=C(C(=O)OC)C(=O)OC)cc(OC)c1OS(=O)(=O)c1ccccc1	ZINC000409072519	556946002	/nfs/dbraw/zinc/94/60/02/556946002.db2.gz	VTKOWSZWGGSLIR-UHFFFAOYSA-N	0	0	446.477	2.921	40	30		IFEBRN
C#CCOc1ccc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Br	ZINC000409123238	556962189	/nfs/dbraw/zinc/96/21/89/556962189.db2.gz	AYPVJWPGSYTQKW-INIZCTEOSA-N	0	0	432.270	2.925	40	30		IFEBRN
C=CCN1C(=O)N/C(=C\c2cc(I)c(OCC)c(OC)c2)C1=O	ZINC000409132750	556963888	/nfs/dbraw/zinc/96/38/88/556963888.db2.gz	KSDWWLDVXWRMKW-WQLSENKSSA-N	0	0	428.226	2.777	40	30		IFEBRN
C=CCOc1ccc(Br)cc1/C=C1/C(=O)N(CC(=O)OC)C(=S)N1C	ZINC000409200910	557000118	/nfs/dbraw/zinc/00/01/18/557000118.db2.gz	KHPJNDPQJRQFPT-LCYFTJDESA-N	0	0	425.304	2.587	40	30		IFEBRN
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1OC	ZINC000409213404	557007826	/nfs/dbraw/zinc/00/78/26/557007826.db2.gz	UHMVHEGUKHVNTE-GZQZNAIASA-N	0	0	432.498	2.592	40	30		IFEBRN
COc1ccc(CNC(=O)CN2C(=O)S/C(=C\c3ccccc3OCC#N)C2=O)cc1	ZINC000409213578	557008073	/nfs/dbraw/zinc/00/80/73/557008073.db2.gz	ULYBGEAFYVHRRN-UNOMPAQXSA-N	0	0	437.477	2.950	40	30		IFEBRN
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)c(Cl)c1	ZINC000409289657	557052090	/nfs/dbraw/zinc/05/20/90/557052090.db2.gz	HJIJSQVDDGCFFL-UHFFFAOYSA-N	0	0	449.692	2.867	40	30		IFEBRN
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccc(OCC(N)=O)cc1	ZINC000409319531	557061343	/nfs/dbraw/zinc/06/13/43/557061343.db2.gz	HVRCJFKEZADMFA-UHFFFAOYSA-N	0	0	443.301	2.858	40	30		IFEBRN
C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1OCC(=O)OCC	ZINC000409346319	557074986	/nfs/dbraw/zinc/07/49/86/557074986.db2.gz	KBECYZVKEJSULT-UHFFFAOYSA-N	0	0	437.452	2.663	40	30		IFEBRN
CCOC(=O)[C@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1OC	ZINC000409360346	557086598	/nfs/dbraw/zinc/08/65/98/557086598.db2.gz	PDWFYJYRODLKER-LBPRGKRZSA-N	0	0	445.859	2.977	40	30		IFEBRN
CN(C)c1ccc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)c(OCC(N)=O)c1	ZINC000409403100	557102711	/nfs/dbraw/zinc/10/27/11/557102711.db2.gz	GXDNWGGCLGLMQG-UHFFFAOYSA-N	0	0	441.491	2.876	40	30		IFEBRN
CCO[C@H]1O[C@@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@H]1NC(=O)c1ccccc1	ZINC000004531078	557142461	/nfs/dbraw/zinc/14/24/61/557142461.db2.gz	VJNPFHBGYKJSRT-JGLNRKDHSA-N	0	0	425.547	2.718	40	30		IFEBRN
CSC1=NC(=O)C2c3cc(Br)ccc3N[C@@H](C3=CC(=O)C(=O)C=C3)N2N1	ZINC000588226536	557153173	/nfs/dbraw/zinc/15/31/73/557153173.db2.gz	WAQMFSZCIXKRFQ-OAHLLOKOSA-N	0	0	433.287	2.558	40	30		IFEBRN
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NCCc4cnccn4)cs3)n2)C1	ZINC000585293216	557231653	/nfs/dbraw/zinc/23/16/53/557231653.db2.gz	DPDVJULOFJZDTF-INIZCTEOSA-N	0	0	448.556	2.747	40	30		IFEBRN
C=CCN1CCN([C@H](c2nnnn2CCc2ccccc2)c2ccc(OC)c(OC)c2)CC1	ZINC000022929948	557274344	/nfs/dbraw/zinc/27/43/44/557274344.db2.gz	TZKYOVRCPPYFFK-DEOSSOPVSA-N	0	0	448.571	2.826	40	30		IFEBRN
C=CCN1CCN([C@H](c2nnnn2Cc2ccccc2)c2ccc(OC)cc2OC)CC1	ZINC000022929188	557277485	/nfs/dbraw/zinc/27/74/85/557277485.db2.gz	TYFNVXSUYSDXOH-QHCPKHFHSA-N	0	0	434.544	2.632	40	30		IFEBRN
Cc1ccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301913	557286361	/nfs/dbraw/zinc/28/63/61/557286361.db2.gz	BTQHSDWWVSSIBJ-YMYHBSLRSA-N	0	0	432.542	2.974	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)cc2)cc1	ZINC000101305511	557287190	/nfs/dbraw/zinc/28/71/90/557287190.db2.gz	VOWLSUKVCZQKBA-YTCPRFGJSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000101306309	557287396	/nfs/dbraw/zinc/28/73/96/557287396.db2.gz	QUWNIVBAZVSUEP-ZRFXMRQPSA-N	0	0	434.514	2.678	40	30		IFEBRN
Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101309913	557288183	/nfs/dbraw/zinc/28/81/83/557288183.db2.gz	DDEYLNXZTKOVSD-MVWSPQEZSA-N	0	0	430.551	2.984	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1OC	ZINC000101310970	557288693	/nfs/dbraw/zinc/28/86/93/557288693.db2.gz	ULZQMLXVJQUVCC-JETITXFFSA-N	0	0	446.550	2.548	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C	ZINC000101312159	557288889	/nfs/dbraw/zinc/28/88/89/557288889.db2.gz	VBXNZEMTYJFRBR-VAIHUBBGSA-N	0	0	430.551	2.848	40	30		IFEBRN
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@@H](C)COC)C1	ZINC000102691345	557305399	/nfs/dbraw/zinc/30/53/99/557305399.db2.gz	VRNMYRSDOYQESS-ULQDDVLXSA-N	0	0	440.500	2.595	40	30		IFEBRN
C=CCn1c(CNC(=O)c2ccccc2F)nnc1SCC(=O)NCc1ccccc1	ZINC000033708913	557809228	/nfs/dbraw/zinc/80/92/28/557809228.db2.gz	RTCNVPXHTQJQEH-UHFFFAOYSA-N	0	0	439.516	2.942	40	30		IFEBRN
CCOC1(OCC)NC(=N)[C@@]2(C#N)[C@]1(C#N)[C@@]21c2ccccc2N(Cc2ccccc2)C1=O	ZINC000227190366	557813267	/nfs/dbraw/zinc/81/32/67/557813267.db2.gz	NCLXADIGAJSLKZ-RBZQAINGSA-N	0	0	441.491	2.602	40	30		IFEBRN
C#CCOc1c(Cl)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1Br	ZINC000059139421	557816751	/nfs/dbraw/zinc/81/67/51/557816751.db2.gz	WOBWZEJALQPWAB-UHFFFAOYSA-N	0	0	427.707	2.713	40	30		IFEBRN
CN1C(=O)C(=Cc2cc(Cl)c(OCC#N)c(Br)c2)C(=O)N(C)C1=S	ZINC000059139416	557816788	/nfs/dbraw/zinc/81/67/88/557816788.db2.gz	ZJQDUGNBSNRDMM-UHFFFAOYSA-N	0	0	428.695	2.604	40	30		IFEBRN
COc1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c2ccccc12	ZINC000059514395	557826918	/nfs/dbraw/zinc/82/69/18/557826918.db2.gz	NXRYGBCNGDKQQT-LFVJCYFKSA-N	0	0	433.516	2.916	40	30		IFEBRN
COc1cc(CN=Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(OC)c1	ZINC000059514568	557827072	/nfs/dbraw/zinc/82/70/72/557827072.db2.gz	ORXACSZABBHTDD-HZHRSRAPSA-N	0	0	435.488	2.915	40	30		IFEBRN
COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@@H](C)O[C@@H](C)C2)cc1	ZINC000059522984	557827224	/nfs/dbraw/zinc/82/72/24/557827224.db2.gz	QPVJRRWEAFNLMR-KDCUOAPNSA-N	0	0	448.501	2.847	40	30		IFEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2F)C[C@H](C)O1	ZINC000059522948	557827239	/nfs/dbraw/zinc/82/72/39/557827239.db2.gz	DOGGXGPSLFBNJJ-WKCCHSHQSA-N	0	0	436.465	2.978	40	30		IFEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2O)C[C@@H](C)O1	ZINC000059523010	557827260	/nfs/dbraw/zinc/82/72/60/557827260.db2.gz	SUXQIUAVJPSNOQ-UCYOQAJXSA-N	0	0	434.474	2.544	40	30		IFEBRN
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1OC	ZINC000260714985	557850326	/nfs/dbraw/zinc/85/03/26/557850326.db2.gz	LEQVAGXFRIDTBA-KRWDZBQOSA-N	0	0	443.525	2.809	40	30		IFEBRN
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2ccc(CC#N)cc2)C1	ZINC000260707935	557850357	/nfs/dbraw/zinc/85/03/57/557850357.db2.gz	CMCKUVKSJNWMBH-INIZCTEOSA-N	0	0	431.489	2.940	40	30		IFEBRN
COc1ccc(-[n+]2nc(S(=O)(=O)[O-])c(/C=C/c3ccc(N(C)C)cc3)cc2C#N)cc1	ZINC000001650453	562923777	/nfs/dbraw/zinc/92/37/77/562923777.db2.gz	GZMJLHCVIWYLHT-UHFFFAOYSA-O	0	0	437.501	2.722	40	30		IFEBRN
C=CCN(c1ccc(C(=O)N[C@H](C)c2ccc(S(C)(=O)=O)cc2)cc1)S(C)(=O)=O	ZINC000260931061	568630613	/nfs/dbraw/zinc/63/06/13/568630613.db2.gz	LYRYWWRWSDROFC-OAHLLOKOSA-N	0	0	436.555	2.533	40	30		IFEBRN
C=C(Cl)COC(=O)[C@H](C)OC(=O)/C=C(\Cl)C(=O)O[C@@H](C)C(=O)OCC(=C)Cl	ZINC000005735043	568804647	/nfs/dbraw/zinc/80/46/47/568804647.db2.gz	DUKCIDYLNONMCT-FGZWYADISA-N	0	0	443.663	2.564	40	30		IFEBRN
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)c2ccncc2)CCO1	ZINC000019016003	568852786	/nfs/dbraw/zinc/85/27/86/568852786.db2.gz	LEKBZPFBFRHOEB-AREMUKBSSA-N	0	0	442.519	2.900	40	30		IFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	ZINC000019015372	568853154	/nfs/dbraw/zinc/85/31/54/568853154.db2.gz	ROJVSEUBOFZFRV-GMAHTHKFSA-N	0	0	449.526	2.787	40	30		IFEBRN
C=CCN1C[C@H](C(=O)NC2CCN(c3ncc(-c4ccncc4)c(C(C)C)n3)CC2)CC1=O	ZINC000019451573	568854002	/nfs/dbraw/zinc/85/40/02/568854002.db2.gz	HNOSYGFUQNVRFA-LJQANCHMSA-N	0	0	448.571	2.782	40	30		IFEBRN
C[C@H]1C[C@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)C1	ZINC000036627697	569125119	/nfs/dbraw/zinc/12/51/19/569125119.db2.gz	PTRKVLYWTWCONN-HOTGVXAUSA-N	0	0	430.530	2.716	40	30		IFEBRN
CCCCCCCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](O)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21	ZINC000245189643	569205030	/nfs/dbraw/zinc/20/50/30/569205030.db2.gz	YUXNZXKOYFVBGF-RRWKQDFOSA-N	0	0	435.517	2.595	40	30		IFEBRN
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	ZINC000254716674	569209354	/nfs/dbraw/zinc/20/93/54/569209354.db2.gz	RHHFNCUIJAEFFE-QONMRHOQSA-N	0	0	428.525	2.685	40	30		IFEBRN
CC(=O)C1=C(C)N=c2sc(=Cc3ccccc3O)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	ZINC000033490540	569261754	/nfs/dbraw/zinc/26/17/54/569261754.db2.gz	NFWBVJSFXFONMS-WVWKGNOCSA-N	0	0	433.533	2.596	40	30		IFEBRN
C=CCOc1c(Br)cc([C@H]2CC(=O)N=C3NC=NN32)cc1Br	ZINC000038201181	569262138	/nfs/dbraw/zinc/26/21/38/569262138.db2.gz	HATCNQJXIDXMAA-LLVKDONJSA-N	0	0	428.084	2.952	40	30		IFEBRN
C=CCn1c(Cc2ccc(OC)cc2)nnc1SCC(=O)Nc1ccc(C(N)=O)cc1	ZINC000010134645	569299431	/nfs/dbraw/zinc/29/94/31/569299431.db2.gz	KNPVXOCUPNZMLV-UHFFFAOYSA-N	0	0	437.525	2.893	40	30		IFEBRN
COc1cccc(N[C@H]2COC3(C2)CCN(S(=O)(=O)c2ccc(C#N)cc2)CC3)c1	ZINC000096221488	569386773	/nfs/dbraw/zinc/38/67/73/569386773.db2.gz	FQKVARSTXIRRAZ-LJQANCHMSA-N	0	0	427.526	2.991	40	30		IFEBRN
CSc1ccc(/C=c2\s/c(=C(/C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)cc1	ZINC000003305167	569444957	/nfs/dbraw/zinc/44/49/57/569444957.db2.gz	UUNHQIDHBVQGGD-XITLWQRKSA-N	0	0	447.585	2.746	40	30		IFEBRN
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccccc1	ZINC000242701559	569462113	/nfs/dbraw/zinc/46/21/13/569462113.db2.gz	WIRKZMYCOSNRFC-NNMXDRDESA-N	0	0	445.493	2.817	40	30		IFEBRN
C/C=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000118921242	518508658	/nfs/dbraw/zinc/50/86/58/518508658.db2.gz	GLHQLZDGJTWNGA-NGOIBEICSA-N	0	0	430.541	2.909	40	30		IFEBRN
C=CCN1CCN(C(=O)c2nccn2C)C[C@H](Cc2ccccc2-c2cccnc2)C1=O	ZINC000019291164	518865677	/nfs/dbraw/zinc/86/56/77/518865677.db2.gz	RRKOWPIZWSQCLR-NRFANRHFSA-N	0	0	429.524	2.811	40	30		IFEBRN
C=CCNC(=O)C1(Cc2cccc(-c3cncnc3)c2)CCN(C(=O)c2cnccn2)CC1	ZINC000072345337	518882418	/nfs/dbraw/zinc/88/24/18/518882418.db2.gz	ZUTKLFGAGWVQSC-UHFFFAOYSA-N	0	0	442.523	2.701	40	30		IFEBRN
C=CCNC(SCC(=O)c1ccc(Cl)cc1Cl)=C1C(=O)N(C)C(=O)N(C)C1=O	ZINC000019680876	518949896	/nfs/dbraw/zinc/94/98/96/518949896.db2.gz	ZIQZJJJXMPVIEE-UHFFFAOYSA-N	0	0	442.324	2.947	40	30		IFEBRN
CCCCCCCCCCSC[C@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O	ZINC000059364640	520023542	/nfs/dbraw/zinc/02/35/42/520023542.db2.gz	DEXMFKROHRYHOD-CPFIRTDXSA-N	0	0	425.595	2.736	40	30		IFEBRN
CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cc(OC)ccc1OC	ZINC000013145408	520209586	/nfs/dbraw/zinc/20/95/86/520209586.db2.gz	RMLOEUPVXMBINS-DOQLONCLSA-N	0	0	426.498	2.841	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000013567993	520502834	/nfs/dbraw/zinc/50/28/34/520502834.db2.gz	GKONDRLBMCUNPO-UOXRKKOCSA-N	0	0	441.480	2.982	40	30		IFEBRN
CCCCOc1cccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000105358681	520902918	/nfs/dbraw/zinc/90/29/18/520902918.db2.gz	KRTPJMAFLUUXJI-SEEFQAEXSA-N	0	0	438.571	2.646	40	30		IFEBRN
CC(=O)N[C@@H](Cc1ccc(F)cc1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	ZINC000013565715	534567016	/nfs/dbraw/zinc/56/70/16/534567016.db2.gz	UEZGXXLSZUVGKH-QFIPXVFZSA-N	0	0	437.519	2.542	40	30		IFEBRN
CCCn1c2nnc(S[C@@H](C)C(=O)N[C@@](C)(C#N)C(C)C)n2c2ccccc2c1=O	ZINC000009395855	521642057	/nfs/dbraw/zinc/64/20/57/521642057.db2.gz	YYNOKELPFFHMMF-QKKBWIMNSA-N	0	0	426.546	2.989	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)cc1	ZINC000101314582	523886327	/nfs/dbraw/zinc/88/63/27/523886327.db2.gz	NGCHLIXWYRLESD-RRQHQGNBSA-N	0	0	448.541	2.987	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)cc2)cc1	ZINC000101305518	523886788	/nfs/dbraw/zinc/88/67/88/523886788.db2.gz	VOWLSUKVCZQKBA-QZDOXPCSSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccc(CCN2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302597	523943314	/nfs/dbraw/zinc/94/33/14/523943314.db2.gz	ODVAWRUYAIXVLI-YTCPRFGJSA-N	0	0	430.551	2.649	40	30		IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(F)c1	ZINC000101316354	523970772	/nfs/dbraw/zinc/97/07/72/523970772.db2.gz	AVWUQCUEXPVDKZ-JLBUNGTFSA-N	0	0	431.460	2.628	40	30		IFEBRN
Cc1cc(C)c2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1	ZINC000035311708	524350129	/nfs/dbraw/zinc/35/01/29/524350129.db2.gz	DFRQIWUHIHEFTD-UHFFFAOYSA-N	0	0	438.509	2.885	40	30		IFEBRN
COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318783	524383845	/nfs/dbraw/zinc/38/38/45/524383845.db2.gz	ABCOIBKXAHBHQV-NJOYMBDGSA-N	0	0	430.551	2.929	40	30		IFEBRN
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1OC	ZINC000226037134	525002000	/nfs/dbraw/zinc/00/20/00/525002000.db2.gz	DJEVDUCNXHTRSM-UHFFFAOYSA-N	0	0	429.498	2.518	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1	ZINC000013557562	525946622	/nfs/dbraw/zinc/94/66/22/525946622.db2.gz	RMGWVPUCEBTLGP-SULLEDLUSA-N	0	0	448.541	2.890	40	30		IFEBRN
Cc1cc(Br)cc(C)c1N1C(=NC(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101313186	526154965	/nfs/dbraw/zinc/15/49/65/526154965.db2.gz	YJRGYDCAIDTYOB-IVHAYALXSA-N	0	0	442.360	2.581	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	ZINC000009448494	555572578	/nfs/dbraw/zinc/57/25/78/555572578.db2.gz	FSNVEWXSIOZVMV-RXIYKJSJSA-N	0	0	444.578	2.794	40	30		IFEBRN
COC(=O)[C@@H]1C[C@@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1	ZINC000001728175	555710926	/nfs/dbraw/zinc/71/09/26/555710926.db2.gz	CRGZVZQOSILHGM-MJGOQNOKSA-N	0	0	433.482	2.653	40	30		IFEBRN
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(Br)cc2)cc1	ZINC000408550203	555861874	/nfs/dbraw/zinc/86/18/74/555861874.db2.gz	BJBHSDKYAHSBJI-UHFFFAOYSA-N	0	0	425.304	2.931	40	30		IFEBRN
CCOC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000004683351	556006317	/nfs/dbraw/zinc/00/63/17/556006317.db2.gz	MGGJLUDZHXFKCV-ZJUZSDNKSA-N	0	0	434.529	2.962	40	30		IFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)c(OC)c1	ZINC000004763100	556010330	/nfs/dbraw/zinc/01/03/30/556010330.db2.gz	QNONCVJEOYXUBE-GCKAQTDUSA-N	0	0	443.496	2.965	40	30		IFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)c(OC)c1	ZINC000004763127	556010521	/nfs/dbraw/zinc/01/05/21/556010521.db2.gz	QNONCVJEOYXUBE-UOXRKKOCSA-N	0	0	443.496	2.965	40	30		IFEBRN
C=CCOc1ccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)cc1	ZINC000408704247	556109520	/nfs/dbraw/zinc/10/95/20/556109520.db2.gz	LGUJJQVDHMSNKT-HNNXBMFYSA-N	0	0	432.498	2.816	40	30		IFEBRN
C=CCOc1cccc(NC(=O)CN(c2ccc3c(c2)OCCO3)S(=O)(=O)CC)c1	ZINC000408705950	556112267	/nfs/dbraw/zinc/11/22/67/556112267.db2.gz	RBBQEEXHTXXOMR-UHFFFAOYSA-N	0	0	432.498	2.817	40	30		IFEBRN
COc1ccc(C=c2sc3n(c2=O)[C@H](c2ccc(OC)cc2)C(C(C)=O)=C(C)N=3)cc1	ZINC000408730236	556179332	/nfs/dbraw/zinc/17/93/32/556179332.db2.gz	PEUTWUOGFWQIGV-WVWKGNOCSA-N	0	0	434.517	2.841	40	30		IFEBRN
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n32)cc1	ZINC000408730417	556181594	/nfs/dbraw/zinc/18/15/94/556181594.db2.gz	QSPQXUMSLHYKRV-PRWBYUBPSA-N	0	0	449.488	2.741	40	30		IFEBRN
C#CCN1CCN(Cn2nc3n(c2=S)c2ccccc2c(=O)n3-c2ccc(C)cc2)CC1	ZINC000022921974	556340887	/nfs/dbraw/zinc/34/08/87/556340887.db2.gz	UBGAVRDALZBGDL-UHFFFAOYSA-N	0	0	444.564	2.686	40	30		IFEBRN
Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NC(=O)COc2ccc(Cl)cc2)n1	ZINC000014729859	556436337	/nfs/dbraw/zinc/43/63/37/556436337.db2.gz	RBSVJAGHGCVLGU-UHFFFAOYSA-N	0	0	427.896	2.676	40	30		IFEBRN
CCOC1(OCC)NC(=N)[C@]2(C#N)[C@@]1(C#N)[C@]21c2ccccc2N(Cc2ccccc2)C1=O	ZINC000015079604	556500792	/nfs/dbraw/zinc/50/07/92/556500792.db2.gz	NCLXADIGAJSLKZ-SGNDLWITSA-N	0	0	441.491	2.602	40	30		IFEBRN
O=S(=O)(N=C1NCN(Cc2ccc(Cl)cc2)CN1)c1ccc(Br)cc1	ZINC000030874700	556514304	/nfs/dbraw/zinc/51/43/04/556514304.db2.gz	BDAVGBZBNRQRHZ-UHFFFAOYSA-N	0	0	443.754	2.757	40	30		IFEBRN
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC	ZINC000032504218	556538755	/nfs/dbraw/zinc/53/87/55/556538755.db2.gz	JJSSJXMANICRDT-QNFDFVDRSA-N	0	0	426.560	2.741	40	30		IFEBRN
COc1cccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000032507259	556539516	/nfs/dbraw/zinc/53/95/16/556539516.db2.gz	KBGAMNOFRCXAQC-YTCPRFGJSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508424	556540084	/nfs/dbraw/zinc/54/00/84/556540084.db2.gz	AVQOCACEAUQPKI-QZDOXPCSSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508417	556540101	/nfs/dbraw/zinc/54/01/01/556540101.db2.gz	MAAYRFWESPTCEN-NJOYMBDGSA-N	0	0	430.551	2.848	40	30		IFEBRN
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000224846290	556657546	/nfs/dbraw/zinc/65/75/46/556657546.db2.gz	JYKGSHLZMBGWJI-UHFFFAOYSA-N	0	0	449.481	2.643	40	30		IFEBRN
C=CCSc1nnc(NC(=O)CCc2cc(S(=O)(=O)N(C)C)ccc2OC)s1	ZINC000225552680	556682490	/nfs/dbraw/zinc/68/24/90/556682490.db2.gz	CAODZAWNNRIPJQ-UHFFFAOYSA-N	0	0	442.588	2.646	40	30		IFEBRN
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/NC(N)=S)cc2Br)cc1	ZINC000408760570	556687292	/nfs/dbraw/zinc/68/72/92/556687292.db2.gz	AYXPFQFMFRHAHL-GIJQJNRQSA-N	0	0	428.333	2.692	40	30		IFEBRN
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@H](C(=O)NC1CCCC1)c1cccnc1	ZINC000004083305	556818555	/nfs/dbraw/zinc/81/85/55/556818555.db2.gz	AXWXNHBOAPKINH-QFIPXVFZSA-N	0	0	439.516	2.911	40	30		IFEBRN
O=C(Oc1ccc(/C=N/NC(=S)NC[C@H]2CCCO2)cc1)c1cccc([N+](=O)[O-])c1	ZINC000008883129	556850701	/nfs/dbraw/zinc/85/07/01/556850701.db2.gz	BURIAYWBIUDTLV-FNLSEGDXSA-N	0	0	428.470	2.791	40	30		IFEBRN
C=CCN1C(=O)/C(=C/c2ccc(Oc3ccc([N+](=O)[O-])cn3)c(OC)c2)C(=O)NC1=S	ZINC000408901436	556882596	/nfs/dbraw/zinc/88/25/96/556882596.db2.gz	FEIGKLDMCAFZJR-NTEUORMPSA-N	0	0	440.437	2.603	40	30		IFEBRN
C=CCOc1c(Br)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OC	ZINC000408903045	556885483	/nfs/dbraw/zinc/88/54/83/556885483.db2.gz	OJXIOQFDWLYTBM-XYOKQWHBSA-N	0	0	437.315	2.835	40	30		IFEBRN
C=CCN1C(=O)/C(=C/c2cc(Br)c(OC)c(OCC)c2)C(=O)NC1=S	ZINC000408903479	556886067	/nfs/dbraw/zinc/88/60/67/556886067.db2.gz	YKUHMMDFYPGIDN-YRNVUSSQSA-N	0	0	425.304	2.669	40	30		IFEBRN
C=CCN1C(=O)/C(=C\c2ccc(CNS(=O)(=O)c3ccccc3)o2)C(C(=O)OC)=C1C	ZINC000409018868	556919417	/nfs/dbraw/zinc/91/94/17/556919417.db2.gz	ZPOXAHKXVJVNQF-CPNJWEJPSA-N	0	0	442.493	2.617	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(C)c(Cl)c1)S(C)(=O)=O	ZINC000409135696	556969395	/nfs/dbraw/zinc/96/93/95/556969395.db2.gz	QFUGBFCASIYNNT-UHFFFAOYSA-N	0	0	435.933	2.969	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O	ZINC000222602310	556973943	/nfs/dbraw/zinc/97/39/43/556973943.db2.gz	LDWJGWJZCJQKSB-UHFFFAOYSA-N	0	0	445.541	2.796	40	30		IFEBRN
Cc1nnc(Sc2ccc(C=NNS(=O)(=O)c3ccc(C)cc3)cc2[N+](=O)[O-])[nH]1	ZINC000409189382	556995838	/nfs/dbraw/zinc/99/58/38/556995838.db2.gz	FYUDQSLBBUHJCA-VCHYOVAHSA-N	0	0	432.487	2.793	40	30		IFEBRN
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cn(CC(N)=O)c2ccccc12	ZINC000409293774	557050362	/nfs/dbraw/zinc/05/03/62/557050362.db2.gz	ZXXZVTOIIVGGSB-UHFFFAOYSA-N	0	0	438.285	2.790	40	30		IFEBRN
COc1ccccc1NC(=O)COc1ccc(C=NN2C(=O)CSC2=S)cc1OC	ZINC000409340517	557068175	/nfs/dbraw/zinc/06/81/75/557068175.db2.gz	YKZNTNBBQDOPQZ-UFFVCSGVSA-N	0	0	445.522	2.916	40	30		IFEBRN
CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCC(=O)OC(C)C	ZINC000409340742	557068385	/nfs/dbraw/zinc/06/83/85/557068385.db2.gz	AZXIDOIRXJFSFZ-UHFFFAOYSA-N	0	0	425.441	2.713	40	30		IFEBRN
C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OC)c1O[C@H](C)C(=O)OC	ZINC000409340753	557068522	/nfs/dbraw/zinc/06/85/22/557068522.db2.gz	AUKJNYXSQRSIRW-CQSZACIVSA-N	0	0	437.452	2.662	40	30		IFEBRN
C=CCn1c(CNC(=O)c2ccccc2C)nnc1SCC(=O)Nc1nccs1	ZINC000409341905	557069259	/nfs/dbraw/zinc/06/92/59/557069259.db2.gz	ALRJDNUFUUQKIW-UHFFFAOYSA-N	0	0	428.543	2.890	40	30		IFEBRN
CCOC(=O)COc1c(Br)cc(C=NN2C(=O)CSC2=S)cc1OC	ZINC000409338075	557073123	/nfs/dbraw/zinc/07/31/23/557073123.db2.gz	CNDGRVXNACVTOI-UBKPWBPPSA-N	0	0	447.332	2.594	40	30		IFEBRN
CCOC(=O)COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1OC	ZINC000409355572	557081663	/nfs/dbraw/zinc/08/16/63/557081663.db2.gz	CXAUZEJHMQXECV-UHFFFAOYSA-N	0	0	431.832	2.588	40	30		IFEBRN
C=CCN1C(=O)/C(=C\c2cn(Cc3ccc(C(=O)OC)o3)c3ccccc23)C(=O)NC1=S	ZINC000409391115	557095729	/nfs/dbraw/zinc/09/57/29/557095729.db2.gz	HIHKFKVOAMYNCG-BOPFTXTBSA-N	0	0	449.488	2.882	40	30		IFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(OC)c4ccccc43)N2N1	ZINC000588225691	557152645	/nfs/dbraw/zinc/15/26/45/557152645.db2.gz	OSDNHUISQJOUQB-QFIPXVFZSA-N	0	0	428.517	2.911	40	30		IFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(OC)c4ccccc43)N2N1	ZINC000588225690	557152682	/nfs/dbraw/zinc/15/26/82/557152682.db2.gz	OSDNHUISQJOUQB-JOCHJYFZSA-N	0	0	428.517	2.911	40	30		IFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccccc3Br)N2N1	ZINC000588227117	557153930	/nfs/dbraw/zinc/15/39/30/557153930.db2.gz	NGRWIXLVGZAWGE-KRWDZBQOSA-N	0	0	427.327	2.511	40	30		IFEBRN
O=[N+]([O-])c1cc(-n2cnnn2)ccc1NN=Cc1cc2c(cc1Br)OCO2	ZINC000016386018	557154698	/nfs/dbraw/zinc/15/46/98/557154698.db2.gz	GEYUOOJRJUMDIK-UBKPWBPPSA-N	0	0	432.194	2.508	40	30		IFEBRN
CCOc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C)c2)cc1	ZINC000096306612	557196032	/nfs/dbraw/zinc/19/60/32/557196032.db2.gz	SCUPRVWSCCSHKW-AFUMVMLFSA-N	0	0	446.511	2.635	40	30		IFEBRN
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NCc4ccnnc4)cs3)n2)C1	ZINC000585294710	557258113	/nfs/dbraw/zinc/25/81/13/557258113.db2.gz	UIHNQUXWXSHFRM-MRXNPFEDSA-N	0	0	434.529	2.705	40	30		IFEBRN
Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101309343	557287667	/nfs/dbraw/zinc/28/76/67/557287667.db2.gz	UEWBWULYZSJARA-NJOYMBDGSA-N	0	0	430.551	2.984	40	30		IFEBRN
Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101309345	557287705	/nfs/dbraw/zinc/28/77/05/557287705.db2.gz	UEWBWULYZSJARA-QSDHIIRHSA-N	0	0	430.551	2.984	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1	ZINC000101312528	557289192	/nfs/dbraw/zinc/28/91/92/557289192.db2.gz	UFENVTWYFKIMOR-FGRRUMEVSA-N	0	0	430.551	2.848	40	30		IFEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	ZINC000101314630	557289818	/nfs/dbraw/zinc/28/98/18/557289818.db2.gz	VBQQNEUSINWYCT-SCQYRGFBSA-N	0	0	434.514	2.815	40	30		IFEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	ZINC000101316884	557290503	/nfs/dbraw/zinc/29/05/03/557290503.db2.gz	NIYTZZUAUHJQEA-VDJZKRNCSA-N	0	0	442.868	2.607	40	30		IFEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	ZINC000101316890	557290568	/nfs/dbraw/zinc/29/05/68/557290568.db2.gz	NIYTZZUAUHJQEA-FTOQEHEOSA-N	0	0	442.868	2.607	40	30		IFEBRN
COc1ccc(N2/C(=N\C(=O)CCc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318784	557291220	/nfs/dbraw/zinc/29/12/20/557291220.db2.gz	ABCOIBKXAHBHQV-YTCPRFGJSA-N	0	0	430.551	2.929	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(OC)cc2)S(C)(=O)=O)s1	ZINC000223675008	557335415	/nfs/dbraw/zinc/33/54/15/557335415.db2.gz	ZQWIEWURPYZQNM-LLVKDONJSA-N	0	0	428.561	2.618	40	30		IFEBRN
CC1(C)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000118917736	557406035	/nfs/dbraw/zinc/40/60/35/557406035.db2.gz	TZFZVQNBXVBQDC-YTEJHVNCSA-N	0	0	436.520	2.643	40	30		IFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000138574409	557459837	/nfs/dbraw/zinc/45/98/37/557459837.db2.gz	OJEZSJGIAHDCQD-FOPRYUNUSA-N	0	0	441.480	2.982	40	30		IFEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1	ZINC000137934145	557459871	/nfs/dbraw/zinc/45/98/71/557459871.db2.gz	BUWLAXHFOIPNJY-YHJVDBJQSA-N	0	0	443.496	2.585	40	30		IFEBRN
COc1ccc(/N=C2\S[C@@H](C(N)=O)CC(=O)N2CCc2ccc(OC)c(OC)c2)cc1	ZINC000017782255	557494076	/nfs/dbraw/zinc/49/40/76/557494076.db2.gz	CMAOJFPDXIRJKX-MAVBTGMRSA-N	0	0	443.525	2.762	40	30		IFEBRN
O=[N+]([O-])c1ccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)cc1	ZINC000033740906	557809425	/nfs/dbraw/zinc/80/94/25/557809425.db2.gz	BBVUTKCDVMMZOI-LPYMAVHISA-N	0	0	438.423	2.945	40	30		IFEBRN
CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000059535751	557827444	/nfs/dbraw/zinc/82/74/44/557827444.db2.gz	DJGBXLJAKHUDQS-KEBDBYFISA-N	0	0	427.935	2.982	40	30		IFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@@]21C	ZINC000123430574	557837554	/nfs/dbraw/zinc/83/75/54/557837554.db2.gz	VGWHXLPBXXDYHH-TVWDIEONSA-N	0	0	448.556	2.955	40	30		IFEBRN
C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1	ZINC000229771685	560036233	/nfs/dbraw/zinc/03/62/33/560036233.db2.gz	JCJPVNDLAAXNEX-HLNIAZEUSA-N	0	0	426.421	2.513	40	30	biogenic,in-vitro	IFEBRN
N#Cc1ccc(C(=O)N2Cc3nc[nH]c3C[C@H]2c2nc(-c3ccc4c(c3)OCO4)no2)cc1	ZINC000015707338	560096725	/nfs/dbraw/zinc/09/67/25/560096725.db2.gz	TUMHRNCRRYLARG-SFHVURJKSA-N	0	0	440.419	3.000	40	30	biogenic,in-vitro	IFEBRN
Cc1ccc(S(=O)(=O)Cc2noc([C@@H]3C[C@@H](O)CN3Cc3cccc(C#N)c3)n2)cc1	ZINC000015674537	560231057	/nfs/dbraw/zinc/23/10/57/560231057.db2.gz	MILAXPYSRRJQHR-QUCCMNQESA-N	0	0	438.509	2.532	40	30	biogenic,in-vitro	IFEBRN
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@]1(C=O)NC(=O)OC(C)(C)C	ZINC000218209701	568740464	/nfs/dbraw/zinc/74/04/64/568740464.db2.gz	PSRYSTLDYZTJBC-VBQJREDUSA-N	0	0	432.336	2.812	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(SC)c1)S(C)(=O)=O	ZINC000220066129	568795459	/nfs/dbraw/zinc/79/54/59/568795459.db2.gz	LECMTGWUPYJJAJ-UHFFFAOYSA-N	0	0	433.555	2.729	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccc(C)cc2)CC1	ZINC000015609460	568828533	/nfs/dbraw/zinc/82/85/33/568828533.db2.gz	QKJUADHGYJJVCZ-UHFFFAOYSA-N	0	0	441.553	2.950	40	30		IFEBRN
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	ZINC000019015243	568852942	/nfs/dbraw/zinc/85/29/42/568852942.db2.gz	ZHMZOMONSGPDBX-NZQKXSOJSA-N	0	0	449.526	2.787	40	30		IFEBRN
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2ccccc2)CN(C(=O)c2cnccn2)CCO1	ZINC000019016011	568853220	/nfs/dbraw/zinc/85/32/20/568853220.db2.gz	PTKVSEKHNJWGOA-AREMUKBSSA-N	0	0	442.519	2.900	40	30		IFEBRN
C=CCN1CCN(C(=O)CN2N=C(C(C)(C)C)Cn3c4ccsc4cc3C2=O)CC1	ZINC000019082236	568853335	/nfs/dbraw/zinc/85/33/35/568853335.db2.gz	WRXUROVNLMEUJM-UHFFFAOYSA-N	0	0	427.574	2.891	40	30		IFEBRN
Cc1ccc(C(=O)NC2(C#Cc3cncc(C(=O)N4CCCC4)c3)CCCCC2)c(=O)[nH]1	ZINC000019131475	568853516	/nfs/dbraw/zinc/85/35/16/568853516.db2.gz	IAUJZVGTVKADTJ-UHFFFAOYSA-N	0	0	432.524	2.799	40	30		IFEBRN
C=CCN(c1ccc(C(=O)NCc2nc(-c3cccc(C)c3)no2)cc1)S(C)(=O)=O	ZINC000218393263	568883949	/nfs/dbraw/zinc/88/39/49/568883949.db2.gz	PNGHZRRLFWBVJY-UHFFFAOYSA-N	0	0	426.498	2.927	40	30		IFEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1	ZINC000103539304	568897563	/nfs/dbraw/zinc/89/75/63/568897563.db2.gz	NGPYZQVKGHLXAL-HDICACEKSA-N	0	0	440.539	2.962	40	30		IFEBRN
N#Cc1nc(/C=C2\SC(=S)N(Cc3ccc(F)cc3)C2=O)oc1N1CCOCC1	ZINC000002424540	569094766	/nfs/dbraw/zinc/09/47/66/569094766.db2.gz	AEHPTIDBODCFPY-DHDCSXOGSA-N	0	0	430.486	2.923	40	30		IFEBRN
C[C@@H]1C[C@@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)C1	ZINC000036627698	569125132	/nfs/dbraw/zinc/12/51/32/569125132.db2.gz	PTRKVLYWTWCONN-HZPDHXFCSA-N	0	0	430.530	2.716	40	30		IFEBRN
CCCCCCCC(=O)O[C@H]1[C@H](NC(C)=O)[C@H](O)O[C@H]2CO[C@H](c3ccccc3)O[C@H]21	ZINC000245189642	569205039	/nfs/dbraw/zinc/20/50/39/569205039.db2.gz	YUXNZXKOYFVBGF-PEVSYZRBSA-N	0	0	435.517	2.595	40	30		IFEBRN
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@]21C	ZINC000254399510	569209167	/nfs/dbraw/zinc/20/91/67/569209167.db2.gz	GLHQLZDGJTWNGA-QONMRHOQSA-N	0	0	430.541	2.909	40	30		IFEBRN
CCOc1ccc(/C=N/OCC(=O)Nc2cc(S(=O)(=O)N(C)C)ccc2C)cc1OC	ZINC000009633784	569297494	/nfs/dbraw/zinc/29/74/94/569297494.db2.gz	CRSAHYGJHBEJLL-LPYMAVHISA-N	0	0	449.529	2.642	40	30		IFEBRN
C/C(=N\OCC(=O)OCc1cc([N+](=O)[O-])cc2c1OCOC2)c1ccc2c(c1)OCO2	ZINC000009959853	569298724	/nfs/dbraw/zinc/29/87/24/569298724.db2.gz	GZHHOTQPHDRVLV-CIAFOILYSA-N	0	0	430.369	2.674	40	30		IFEBRN
CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	ZINC000013085002	569309340	/nfs/dbraw/zinc/30/93/40/569309340.db2.gz	RWUXHMIONBZVAF-QHCPKHFHSA-N	0	0	447.539	2.727	40	30		IFEBRN
CC(=O)N[C@H](Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	ZINC000013084959	569309357	/nfs/dbraw/zinc/30/93/57/569309357.db2.gz	FLWULFVXHPRHPM-HSZRJFAPSA-N	0	0	447.539	2.727	40	30		IFEBRN
Cc1ccc2cc(C#N)c(NCCCNC(=S)NCCCN3CCOCC3)nc2c1C	ZINC000020151312	569336377	/nfs/dbraw/zinc/33/63/77/569336377.db2.gz	UFBHUBYCBSZRMO-UHFFFAOYSA-N	0	0	440.617	2.712	40	30		IFEBRN
CCS(=O)(=O)[C@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	ZINC000225643186	569406334	/nfs/dbraw/zinc/40/63/34/569406334.db2.gz	PSRYSTLDYZTJBC-GRDNDAEWSA-N	0	0	432.336	2.812	40	30		IFEBRN
CC(=O)NC1=N/C(=C/c2ccc(Cl)cc2)C(=O)N1/C=C1/C(=O)Oc2ccccc2C1=O	ZINC000017222473	341977368	/nfs/dbraw/zinc/97/73/68/341977368.db2.gz	ZZOIDNCOXBGNNJ-XAXODXSJSA-N	0	0	435.823	2.701	40	30		IFEBRN
CC(C)(C)c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=S)Nc2cccc(C#N)c2)n1	ZINC000005398580	291341181	/nfs/dbraw/zinc/34/11/81/291341181.db2.gz	MHHXGVUXSKIBRP-RNIPGJKVSA-N	0	0	438.557	2.579	40	30	biogenic,in-vitro	IFEBRN
N#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(-c3ccccc3)nn2)c1	ZINC000003842102	291349455	/nfs/dbraw/zinc/34/94/55/291349455.db2.gz	DZPWVBPBCAPNDP-UWHLTILDSA-N	0	0	432.509	2.511	40	30	biogenic,in-vitro	IFEBRN
N#Cc1ccc(CNC2(Cc3cc(CN4CCN(c5ccccc5)CC4)on3)COC2)cc1	ZINC000067898442	291349155	/nfs/dbraw/zinc/34/91/55/291349155.db2.gz	OYRZFTDMAGZCCY-UHFFFAOYSA-N	0	0	443.551	2.970	40	30	biogenic,in-vitro	IFEBRN
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000224762906	518805059	/nfs/dbraw/zinc/80/50/59/518805059.db2.gz	HZTHMJQSSBSSID-UHFFFAOYSA-N	0	0	436.442	2.780	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1c(C)cc(C)cc1C)S(C)(=O)=O	ZINC000022390743	518940277	/nfs/dbraw/zinc/94/02/77/518940277.db2.gz	YKKMFOAEHPMSJL-UHFFFAOYSA-N	0	0	429.542	2.932	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1	ZINC000223037681	519089429	/nfs/dbraw/zinc/08/94/29/519089429.db2.gz	JVDGTVIGKJWCCF-NSHDSACASA-N	0	0	428.561	2.618	40	30		IFEBRN
CC(=CCc1ccccc1)N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1	ZINC000013562075	519348801	/nfs/dbraw/zinc/34/88/01/519348801.db2.gz	VKTHKBNABGMYDG-KOASKHKRSA-N	0	0	428.496	2.983	40	30		IFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	ZINC000032505796	519861566	/nfs/dbraw/zinc/86/15/66/519861566.db2.gz	SWJDUTCPBUJCCQ-BHUPGPESSA-N	0	0	432.951	2.759	40	30		IFEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)o1	ZINC000033936455	519973948	/nfs/dbraw/zinc/97/39/48/519973948.db2.gz	ADPJUNZCXPRHHI-ZINOCKGTSA-N	0	0	431.485	2.781	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1OC	ZINC000033936423	520501363	/nfs/dbraw/zinc/50/13/63/520501363.db2.gz	FWSHVILWFZJKJE-OACQNMCBSA-N	0	0	443.496	2.880	40	30		IFEBRN
CCC[C@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000036377944	521255717	/nfs/dbraw/zinc/25/57/17/521255717.db2.gz	VOVIALXJUBGFJZ-MGEFFRDLSA-N	0	0	430.541	2.717	40	30		IFEBRN
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	ZINC000101312781	521479964	/nfs/dbraw/zinc/47/99/64/521479964.db2.gz	PTGFAGSNFNYCJZ-RHRUAYILSA-N	0	0	426.560	2.741	40	30		IFEBRN
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(OC)ccc1OC	ZINC000032504220	521481513	/nfs/dbraw/zinc/48/15/13/521481513.db2.gz	JJSSJXMANICRDT-RSBDWGPQSA-N	0	0	426.560	2.741	40	30		IFEBRN
CC(=O)N[C@@H](Cc1cccc(C)c1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	ZINC000013565565	534566274	/nfs/dbraw/zinc/56/62/74/534566274.db2.gz	NYYPERPKFNSVHI-QHCPKHFHSA-N	0	0	433.556	2.711	40	30		IFEBRN
CN(C)c1nc(N=NCc2ccc(N3CCOCC3)cc2)nc(NCc2ccccc2)n1	ZINC000006136024	522331568	/nfs/dbraw/zinc/33/15/68/522331568.db2.gz	SVUDIWYEYVLYHU-KOEQRZSOSA-N	0	0	432.532	2.832	40	30		IFEBRN
COc1cc(OC)c(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101310235	522796784	/nfs/dbraw/zinc/79/67/84/522796784.db2.gz	GPZILJXGZXXNNX-QNCGUBEYSA-N	0	0	432.951	2.615	40	30		IFEBRN
COC(=O)C(=C(NN)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc(Cl)cc2[nH]c1=O	ZINC000017782481	523479542	/nfs/dbraw/zinc/47/95/42/523479542.db2.gz	LNYJQMPOOARILC-OHYMYOQYSA-N	0	0	441.875	2.816	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)c(F)c2)cc1	ZINC000101314578	523886753	/nfs/dbraw/zinc/88/67/53/523886753.db2.gz	NGCHLIXWYRLESD-FZVFMAQTSA-N	0	0	448.541	2.987	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000013554981	525946703	/nfs/dbraw/zinc/94/67/03/525946703.db2.gz	PYRYQNICPQAOSV-JSYKFMEYSA-N	0	0	434.514	2.895	40	30		IFEBRN
Cc1ccc2cc(C#N)c(N3CCN(S(=O)(=O)c4ccc([N+](=O)[O-])cc4)CC3)nc2c1	ZINC000035310756	526223899	/nfs/dbraw/zinc/22/38/99/526223899.db2.gz	PHVVBRMJDFTAQA-UHFFFAOYSA-N	0	0	437.481	2.834	40	30		IFEBRN
N#Cc1ccc2c(c1)C(=O)CC1(CCN(S(=O)(=O)c3ccc4c(c3)OCCO4)CC1)O2	ZINC000225823953	526691188	/nfs/dbraw/zinc/69/11/88/526691188.db2.gz	XILQDQWQZUSQOX-UHFFFAOYSA-N	0	0	440.477	2.518	40	30		IFEBRN
Cn1c2[nH]c(=NN=Cc3ccc(F)cc3)n(Cc3cccc(Cl)c3)c2c(=O)[nH]c1=O	ZINC000012559287	527120197	/nfs/dbraw/zinc/12/01/97/527120197.db2.gz	QTQOIZGDOXKWRV-AUEPDCJTSA-N	0	0	426.839	2.710	40	30		IFEBRN
NS(=O)(=O)c1ccc(-n2cccc2C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1	ZINC000023380903	527305897	/nfs/dbraw/zinc/30/58/97/527305897.db2.gz	RGAZUMQYWMJWSR-UHFFFAOYSA-N	0	0	437.521	2.826	40	30		IFEBRN
O=[N+]([O-])c1cc(/C=N/c2ccc(S(=O)(=O)N[C@H]3NC=CS3)cc2)c2c(c1)COCO2	ZINC000008781284	527325731	/nfs/dbraw/zinc/32/57/31/527325731.db2.gz	XGTBYQCKNVLXEM-DZZWEGAPSA-N	0	0	448.482	2.581	40	30		IFEBRN
C=CCN1c2ccccc2[C@]2(C1=O)[C@@H]1C(=O)N(Cc3ccccc3)C(=O)[C@@H]1[C@H]1CCC[N@@H+]12	ZINC000100184970	555553185	/nfs/dbraw/zinc/55/31/85/555553185.db2.gz	YDQQYFHSOXIFBE-ZUVQJFRASA-N	0	0	427.504	2.694	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1OC	ZINC000000816118	555562431	/nfs/dbraw/zinc/56/24/31/555562431.db2.gz	AOGIKVKQUUQERL-LWLIDHTLSA-N	0	0	443.496	2.880	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1	ZINC000006196071	556080190	/nfs/dbraw/zinc/08/01/90/556080190.db2.gz	COIRAZHAZULBNA-CCMJGWDWSA-N	0	0	443.496	2.967	40	30		IFEBRN
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1	ZINC000408729689	556162096	/nfs/dbraw/zinc/16/20/96/556162096.db2.gz	IBKNATYQIQWDDT-PRWBYUBPSA-N	0	0	449.488	2.741	40	30		IFEBRN
COc1ccc(C=c2sc3n(c2=O)[C@@H](c2ccc(OC)cc2)C(C(C)=O)=C(C)N=3)cc1	ZINC000408730233	556179327	/nfs/dbraw/zinc/17/93/27/556179327.db2.gz	PEUTWUOGFWQIGV-IMEWXKHHSA-N	0	0	434.517	2.841	40	30		IFEBRN
CC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)cc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	ZINC000408730939	556187086	/nfs/dbraw/zinc/18/70/86/556187086.db2.gz	WSOZUJJWUXCBJA-IMEWXKHHSA-N	0	0	433.533	2.596	40	30		IFEBRN
COC(=O)COc1c(Br)cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1OC	ZINC000408751137	556228317	/nfs/dbraw/zinc/22/83/17/556228317.db2.gz	WYUSJFOWZVPNRT-GXHLCREISA-N	0	0	439.222	2.759	40	30		IFEBRN
CN(C)c1nc(N=NC=C(Br)Cc2ccccc2)nc(N2CCOCC2)n1	ZINC000008872771	556229992	/nfs/dbraw/zinc/22/99/92/556229992.db2.gz	OCIWOFJKZAJGQW-VFBGBMQPSA-N	0	0	432.326	2.608	40	30		IFEBRN
COc1ccc(C=CC(=O)N=C(NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1OC	ZINC000014729862	556436247	/nfs/dbraw/zinc/43/62/47/556436247.db2.gz	PBBDTNPFUFILIS-SOFGYWHQSA-N	0	0	449.515	2.674	40	30		IFEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccc(C)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032504851	556538960	/nfs/dbraw/zinc/53/89/60/556538960.db2.gz	BEWFIYOCUZWTLU-CAYDIFKVSA-N	0	0	430.551	2.848	40	30		IFEBRN
Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1	ZINC000032507333	556539508	/nfs/dbraw/zinc/53/95/08/556539508.db2.gz	MEFQCUWQWROHFF-YMYHBSLRSA-N	0	0	432.542	2.974	40	30		IFEBRN
Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)cc1	ZINC000032508227	556539822	/nfs/dbraw/zinc/53/98/22/556539822.db2.gz	NSZLPGPVBQJRRQ-JETITXFFSA-N	0	0	444.534	2.568	40	30		IFEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508423	556540096	/nfs/dbraw/zinc/54/00/96/556540096.db2.gz	AVQOCACEAUQPKI-QSDHIIRHSA-N	0	0	430.551	2.848	40	30		IFEBRN
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000032635010	556543468	/nfs/dbraw/zinc/54/34/68/556543468.db2.gz	HILIUMWXMCJCOW-BHQQRDBZSA-N	0	0	435.340	2.846	40	30		IFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(O)c1	ZINC000100640961	556563174	/nfs/dbraw/zinc/56/31/74/556563174.db2.gz	ZUHUKYOJROICEJ-GCKAQTDUSA-N	0	0	443.496	2.965	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000033834198	556568360	/nfs/dbraw/zinc/56/83/60/556568360.db2.gz	IDJQZNDBBBHWMN-VOZBZGINSA-N	0	0	428.441	2.771	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1	ZINC000225519208	556682471	/nfs/dbraw/zinc/68/24/71/556682471.db2.gz	RKRLFMGYYBYZSX-SFHVURJKSA-N	0	0	441.553	2.950	40	30		IFEBRN
C=CCC(=O)N[C@@H]1C[C@@H](Oc2cccc(F)c2)[C@H](O)[C@H]1N1CCN(c2ccccc2)CC1	ZINC000257208909	556702249	/nfs/dbraw/zinc/70/22/49/556702249.db2.gz	BOAPZHPKIDOUGP-SDZTWWDVSA-N	0	0	439.531	2.589	40	30		IFEBRN
COc1ccc(C(=O)Oc2c(Br)cc(/C=N/NC(N)=S)cc2OC)cc1	ZINC000408890205	556879155	/nfs/dbraw/zinc/87/91/55/556879155.db2.gz	PQJJVWHYAFGMBB-AWQFTUOYSA-N	0	0	438.303	2.853	40	30		IFEBRN
C#CCN1C(=O)S/C(=C/c2cc(I)c(OC)c(OC)c2)C1=O	ZINC000409054836	556938507	/nfs/dbraw/zinc/93/85/07/556938507.db2.gz	GVOOBWHIIJTFGJ-XYOKQWHBSA-N	0	0	429.235	2.978	40	30		IFEBRN
CCOC(=O)COc1ccccc1/C=C1\SC(NC(=O)CC)=C(C(=O)OCC)C1=O	ZINC000409088808	556951186	/nfs/dbraw/zinc/95/11/86/556951186.db2.gz	HDJGZGZBZUEFDI-PTNGSMBKSA-N	0	0	433.482	2.586	40	30		IFEBRN
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)OCC)cc2)S1	ZINC000409091393	556951824	/nfs/dbraw/zinc/95/18/24/556951824.db2.gz	QDYCUFLWKIQTBZ-VBKFSLOCSA-N	0	0	447.509	2.976	40	30		IFEBRN
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NCCOC)c3c2cccc3CC)C1=O	ZINC000409136862	556969952	/nfs/dbraw/zinc/96/99/52/556969952.db2.gz	YQBJLZWUDXZSDU-PDGQHHTCSA-N	0	0	425.510	2.636	40	30		IFEBRN
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(OC)c(OC)cc1Br	ZINC000409139842	556971668	/nfs/dbraw/zinc/97/16/68/556971668.db2.gz	CDPCDYBRBRYOQZ-HNNXBMFYSA-N	0	0	438.274	2.931	40	30		IFEBRN
N#C/C(C(=O)c1ccc(F)cc1)=c1/s/c(=C/c2ccncc2)c(=O)n1-c1ccccc1	ZINC000097998993	557002674	/nfs/dbraw/zinc/00/26/74/557002674.db2.gz	YYDCGHHSHVEHJR-XVXXCEHASA-N	0	0	427.460	2.819	40	30		IFEBRN
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(OCC)c2)SC1=S	ZINC000409211549	557006192	/nfs/dbraw/zinc/00/61/92/557006192.db2.gz	NVOKETCWUJVNQG-QGOAFFKASA-N	0	0	448.566	2.710	40	30		IFEBRN
C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1OC	ZINC000409217104	557012108	/nfs/dbraw/zinc/01/21/08/557012108.db2.gz	RRCVFXWTLOWUTM-GDNBJRDFSA-N	0	0	440.905	2.712	40	30		IFEBRN
C=CCOc1c(I)cc(/C=C2\NC(=O)N(CC)C2=O)cc1OC	ZINC000409227835	557014756	/nfs/dbraw/zinc/01/47/56/557014756.db2.gz	RSHZWXFISPOSDM-WQLSENKSSA-N	0	0	428.226	2.777	40	30		IFEBRN
C#CCOc1c(I)cc(C=NN2C(=O)CSC2=S)cc1OC	ZINC000409338863	557074093	/nfs/dbraw/zinc/07/40/93/557074093.db2.gz	PTDQDCBXFBETBQ-APSNUPSMSA-N	0	0	446.291	2.506	40	30		IFEBRN
CC(=O)Oc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]	ZINC000409355056	557081139	/nfs/dbraw/zinc/08/11/39/557081139.db2.gz	BGOASCBKTTYIFM-UHFFFAOYSA-N	0	0	447.201	2.580	40	30		IFEBRN
CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OCC(=O)OC	ZINC000409357595	557084776	/nfs/dbraw/zinc/08/47/76/557084776.db2.gz	JLCRBMYGIRAJTR-UHFFFAOYSA-N	0	0	431.832	2.588	40	30		IFEBRN
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCC(C)CC3)C2=O)ccc1OCC#N	ZINC000409358077	557084996	/nfs/dbraw/zinc/08/49/96/557084996.db2.gz	JSSWTLPWMNTICG-PDGQHHTCSA-N	0	0	429.498	2.892	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccccc1F)S(C)(=O)=O	ZINC000220594496	557127198	/nfs/dbraw/zinc/12/71/98/557127198.db2.gz	AYEDGMHJHAUCTO-GOSISDBHSA-N	0	0	433.505	2.925	40	30		IFEBRN
Brc1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCOCC3)n2)o1	ZINC000408728220	557141188	/nfs/dbraw/zinc/14/11/88/557141188.db2.gz	WYHWECQPGUXNDG-XDHOZWIPSA-N	0	0	436.314	2.500	40	30		IFEBRN
CCO[C@H]1O[C@@H]([C@@H]2CCC(C)(C)C2)[C@@H](OS(C)(=O)=O)[C@@H]1NC(=O)c1ccccc1	ZINC000004531080	557142424	/nfs/dbraw/zinc/14/24/24/557142424.db2.gz	VJNPFHBGYKJSRT-NSOKGPEJSA-N	0	0	425.547	2.718	40	30		IFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(Br)s3)N2N1	ZINC000588227030	557153941	/nfs/dbraw/zinc/15/39/41/557153941.db2.gz	GWADDPBQHZPAFT-HNNXBMFYSA-N	0	0	433.356	2.573	40	30		IFEBRN
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)Cc3ccccc3)CC2)s1	ZINC000223546662	557234240	/nfs/dbraw/zinc/23/42/40/557234240.db2.gz	MGBHNUNMUOLIRH-UHFFFAOYSA-N	0	0	438.600	2.997	40	30		IFEBRN
Cc1nc(Nc2nc(C(=O)NC3CCOCC3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	ZINC000585294353	557234329	/nfs/dbraw/zinc/23/43/29/557234329.db2.gz	QFFDOHHWPSVURK-OAHLLOKOSA-N	0	0	441.561	2.597	40	30		IFEBRN
C=CCN1CCN([C@H](c2nnnn2Cc2ccccc2)c2cc(OC)ccc2OC)CC1	ZINC000022929226	557277404	/nfs/dbraw/zinc/27/74/04/557277404.db2.gz	NMFNPFDXDLEUIW-QHCPKHFHSA-N	0	0	434.544	2.632	40	30		IFEBRN
COc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000100891947	557277952	/nfs/dbraw/zinc/27/79/52/557277952.db2.gz	FOARISQLKNSGLW-NNGLLJABSA-N	0	0	447.494	2.519	40	30		IFEBRN
Cc1ccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301905	557286304	/nfs/dbraw/zinc/28/63/04/557286304.db2.gz	BTQHSDWWVSSIBJ-SJYAKKJOSA-N	0	0	432.542	2.974	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(C)cc2)cc1	ZINC000101305515	557287117	/nfs/dbraw/zinc/28/71/17/557287117.db2.gz	VOWLSUKVCZQKBA-QSDHIIRHSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000101306299	557287453	/nfs/dbraw/zinc/28/74/53/557287453.db2.gz	QUWNIVBAZVSUEP-RQIDFLJBSA-N	0	0	434.514	2.678	40	30		IFEBRN
COc1cc(OC)c(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101310241	557288389	/nfs/dbraw/zinc/28/83/89/557288389.db2.gz	GPZILJXGZXXNNX-CWHBOQEOSA-N	0	0	432.951	2.615	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1	ZINC000101312535	557289293	/nfs/dbraw/zinc/28/92/93/557289293.db2.gz	UFENVTWYFKIMOR-VAIHUBBGSA-N	0	0	430.551	2.848	40	30		IFEBRN
Cc1cc(Br)cc(C)c1N1C(=NC(=O)CC#N)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101313184	557289468	/nfs/dbraw/zinc/28/94/68/557289468.db2.gz	YJRGYDCAIDTYOB-YMGJWICHSA-N	0	0	442.360	2.581	40	30		IFEBRN
Cc1cc(Br)cc(C)c1N1C(=NC(=O)CC#N)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101313185	557289478	/nfs/dbraw/zinc/28/94/78/557289478.db2.gz	YJRGYDCAIDTYOB-IEFMBFDVSA-N	0	0	442.360	2.581	40	30		IFEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1C	ZINC000101318128	557290986	/nfs/dbraw/zinc/29/09/86/557290986.db2.gz	NUPXXMIOKWNTNZ-NJOYMBDGSA-N	0	0	430.551	2.984	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)[C@H]1CCCO1	ZINC000105349680	557331131	/nfs/dbraw/zinc/33/11/31/557331131.db2.gz	WGHIYLJRVSAVDE-JGPPNWPKSA-N	0	0	435.354	2.774	40	30		IFEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(C)o1	ZINC000033936454	557380878	/nfs/dbraw/zinc/38/08/78/557380878.db2.gz	ADPJUNZCXPRHHI-GIJMVEMTSA-N	0	0	431.485	2.781	40	30		IFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]21C	ZINC000118917835	557406314	/nfs/dbraw/zinc/40/63/14/557406314.db2.gz	HTJFRKHNCHTUNL-UDZABEMNSA-N	0	0	438.948	2.714	40	30		IFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@H](O)C[C@@]21C	ZINC000118917834	557406404	/nfs/dbraw/zinc/40/64/04/557406404.db2.gz	HTJFRKHNCHTUNL-BLONLQRCSA-N	0	0	438.948	2.714	40	30		IFEBRN
Brc1cccc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)c1	ZINC000059392136	557822632	/nfs/dbraw/zinc/82/26/32/557822632.db2.gz	BDKWLTIMLVAXIF-KGENOOAVSA-N	0	0	446.353	2.907	40	30		IFEBRN
CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2NC1=O	ZINC000059489819	557826101	/nfs/dbraw/zinc/82/61/01/557826101.db2.gz	AEFLWHIYJYPKMJ-UHFFFAOYSA-N	0	0	431.474	2.784	40	30		IFEBRN
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1OC	ZINC000260737206	557851326	/nfs/dbraw/zinc/85/13/26/557851326.db2.gz	KINQMDLJMCIJQV-INIZCTEOSA-N	0	0	429.498	2.615	40	30		IFEBRN
C=CCn1c(SCC(=O)Nc2ccc(S(N)(=O)=O)cc2)nnc1-c1ccccc1C	ZINC000016807927	568830191	/nfs/dbraw/zinc/83/01/91/568830191.db2.gz	WEBYEBCQJIZQFH-UHFFFAOYSA-N	0	0	443.554	2.818	40	30		IFEBRN
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CN(C(=O)c2ccccn2)CCO1	ZINC000019015997	568853360	/nfs/dbraw/zinc/85/33/60/568853360.db2.gz	APSMYSYZJRLSEJ-SANMLTNESA-N	0	0	442.519	2.900	40	30		IFEBRN
C=CCN1CCN(C(=O)c2nc[nH]n2)C[C@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	ZINC000019015262	568853373	/nfs/dbraw/zinc/85/33/73/568853373.db2.gz	ILJWMXQSUDAJDU-IBGZPJMESA-N	0	0	433.487	2.940	40	30		IFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O	ZINC000019237437	568853575	/nfs/dbraw/zinc/85/35/75/568853575.db2.gz	FYSQIJXOGRIZGO-VWNXMTODSA-N	0	0	445.563	2.956	40	30		IFEBRN
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3ccccc3C)c2)C1=O	ZINC000019237440	568853727	/nfs/dbraw/zinc/85/37/27/568853727.db2.gz	FYSQIJXOGRIZGO-LADGPHEKSA-N	0	0	445.563	2.956	40	30		IFEBRN
C=CCN1CCN(C(=O)c2nccn2C)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O	ZINC000019291166	568853747	/nfs/dbraw/zinc/85/37/47/568853747.db2.gz	RRKOWPIZWSQCLR-OAQYLSRUSA-N	0	0	429.524	2.811	40	30		IFEBRN
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2c[nH]nc2C)C1	ZINC000019582282	568854438	/nfs/dbraw/zinc/85/44/38/568854438.db2.gz	VMKAQKPWXZQYGO-VWLOTQADSA-N	0	0	427.508	2.605	40	30		IFEBRN
COC(=O)c1cc(C(=O)OC)cc(-n2c(C)cc(C=NNc3nc(C)cc(=O)[nH]3)c2C)c1	ZINC000015906842	568858455	/nfs/dbraw/zinc/85/84/55/568858455.db2.gz	KIMFTCONRYMPFP-FOKLQQMPSA-N	0	0	437.456	2.505	40	30		IFEBRN
CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	ZINC000225643125	568880060	/nfs/dbraw/zinc/88/00/60/568880060.db2.gz	PSRYSTLDYZTJBC-JKIFEVAISA-N	0	0	432.336	2.812	40	30		IFEBRN
COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2CCCc2ccccc2)cc1	ZINC000032933397	568895850	/nfs/dbraw/zinc/89/58/50/568895850.db2.gz	SYVMJYVFRORERX-PCLIKHOPSA-N	0	0	446.511	2.521	40	30		IFEBRN
CC(C)NC(=O)c1ccc2c(c1)n1c(SCC#N)nnc1n(Cc1ccccc1)c2=O	ZINC000023126247	569217528	/nfs/dbraw/zinc/21/75/28/569217528.db2.gz	DPNIGERUYGQBNP-UHFFFAOYSA-N	0	0	432.509	2.846	40	30		IFEBRN
C=CCOc1c(Br)cc([C@@H]2CC(=O)N=C3NC=NN32)cc1Br	ZINC000038201180	569262168	/nfs/dbraw/zinc/26/21/68/569262168.db2.gz	HATCNQJXIDXMAA-NSHDSACASA-N	0	0	428.084	2.952	40	30		IFEBRN
CCOC(=O)c1ccc(N2CCN(C(=O)c3ccc(C#N)cc3F)CC2)c([N+](=O)[O-])c1	ZINC000408573144	569286277	/nfs/dbraw/zinc/28/62/77/569286277.db2.gz	MGLGSUUGEWXLBH-UHFFFAOYSA-N	0	0	426.404	2.745	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1)[C@@H]1CCCO1	ZINC000008997163	569292799	/nfs/dbraw/zinc/29/27/99/569292799.db2.gz	XEVILXMDARFIPW-ABOIIOPRSA-N	0	0	435.354	2.774	40	30		IFEBRN
CC(=O)N[C@@H](Cc1ccc(C)cc1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	ZINC000013084957	569309314	/nfs/dbraw/zinc/30/93/14/569309314.db2.gz	FLWULFVXHPRHPM-QHCPKHFHSA-N	0	0	447.539	2.727	40	30		IFEBRN
CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(C(=O)Nc2ccc(C#N)cc2)CC1	ZINC000013085004	569309369	/nfs/dbraw/zinc/30/93/69/569309369.db2.gz	RWUXHMIONBZVAF-HSZRJFAPSA-N	0	0	447.539	2.727	40	30		IFEBRN
COCCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c2cccc(C#N)c2)C=C1C	ZINC000030880504	291344486	/nfs/dbraw/zinc/34/44/86/291344486.db2.gz	VXRODCJUVOZNFW-ONTIZHBOSA-N	0	0	447.601	2.844	40	30	biogenic,in-vitro	IFEBRN
N#Cc1cccc(NC(=O)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3cccs3)n2)c1	ZINC000008299960	291349184	/nfs/dbraw/zinc/34/91/84/291349184.db2.gz	MPGOBXNCXZQPTR-RAUXBKROSA-N	0	0	448.508	2.845	40	30	biogenic,in-vitro	IFEBRN
N#Cc1cccc(C(=O)Nc2ccc([C@H]3OCC(=O)N(Cc4cccnc4)[C@@H]3CO)cc2)c1	ZINC000072321261	291349197	/nfs/dbraw/zinc/34/91/97/291349197.db2.gz	XVQBPXVKMAZZHS-ISKFKSNPSA-N	0	0	442.475	2.667	40	30	biogenic,in-vitro	IFEBRN
C#CCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@@H]12	ZINC000069593083	518312319	/nfs/dbraw/zinc/31/23/19/518312319.db2.gz	JLVHOQREPCMLLM-NCIBGLJCSA-N	0	0	437.492	2.565	40	30		IFEBRN
C#CCOc1ccc(CN2CCN(c3ccccc3[C@@H](O)c3nccn3C)CC2)cc1OC	ZINC000057744253	518325707	/nfs/dbraw/zinc/32/57/07/518325707.db2.gz	LGUFRMUZINJDKW-RUZDIDTESA-N	0	0	446.551	2.845	40	30		IFEBRN
C=C(C[C@@H]1CC(=O)NC1=O)OC(=O)[C@H](CSCc1ccccc1)NC(=O)OC(C)(C)C	ZINC000064219618	518649601	/nfs/dbraw/zinc/64/96/01/518649601.db2.gz	WXDIKRLHOUDZHF-SJORKVTESA-N	0	0	448.541	2.923	40	30		IFEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(F)cc1	ZINC000013506615	518731671	/nfs/dbraw/zinc/73/16/71/518731671.db2.gz	OASGTEXGOOMUSD-OAQYLSRUSA-N	0	0	427.476	2.963	40	30		IFEBRN
C=CCN(Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccc(OC)cc1	ZINC000224484247	518779076	/nfs/dbraw/zinc/77/90/76/518779076.db2.gz	WUARVPJRZQISQB-NRFANRHFSA-N	0	0	444.553	2.981	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(OCCC)cc1)S(C)(=O)=O	ZINC000022390747	518939265	/nfs/dbraw/zinc/93/92/65/518939265.db2.gz	SPTNWIQGQGEMDO-UHFFFAOYSA-N	0	0	445.541	2.796	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O	ZINC000220451254	518941421	/nfs/dbraw/zinc/94/14/21/518941421.db2.gz	OHZDSWOYHQFFAE-ZDUSSCGKSA-N	0	0	437.468	2.674	40	30		IFEBRN
C=CCc1cc(OC)c(O[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H](O)CO)c(OC)c1	ZINC000077257278	519132847	/nfs/dbraw/zinc/13/28/47/519132847.db2.gz	ITSQKXXMLOEVGE-KKSFZXQISA-N	0	0	434.485	2.931	40	30	biogenic,in-vitro	IFEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1	ZINC000033834402	519973040	/nfs/dbraw/zinc/97/30/40/519973040.db2.gz	BUWLAXHFOIPNJY-ORPRQENYSA-N	0	0	443.496	2.585	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000013082604	520499529	/nfs/dbraw/zinc/49/95/29/520499529.db2.gz	RMTIAZBHHSEAFY-XTDINYQCSA-N	0	0	429.469	2.577	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC(C)=O)cc1	ZINC000033936414	520500139	/nfs/dbraw/zinc/50/01/39/520500139.db2.gz	KKZINGQNQKZVKV-CCMJGWDWSA-N	0	0	441.480	2.788	40	30		IFEBRN
CCC[C@@H](O)O[C@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	ZINC000021999636	520807933	/nfs/dbraw/zinc/80/79/33/520807933.db2.gz	AHBITDWKGYOVSC-YAMJVBGGSA-N	0	0	432.557	2.556	40	30		IFEBRN
CCC[C@H](O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	ZINC000021999631	521192132	/nfs/dbraw/zinc/19/21/32/521192132.db2.gz	AHBITDWKGYOVSC-USZLRQLASA-N	0	0	432.557	2.556	40	30		IFEBRN
CCC[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000013816115	521256073	/nfs/dbraw/zinc/25/60/73/521256073.db2.gz	VOVIALXJUBGFJZ-WWZYZSMTSA-N	0	0	430.541	2.717	40	30		IFEBRN
CN(C)c1nc(N)nc(-c2s/c(=N/C(=N/c3ccccc3)c3ccccc3)n(C)c2N)n1	ZINC000226851238	522324703	/nfs/dbraw/zinc/32/47/03/522324703.db2.gz	QONYTMOHUDJULQ-RJCLZNACSA-N	0	0	445.556	2.848	40	30		IFEBRN
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(N(C)C)cc1)C1C(=O)C[C@H](C)CC1=N2	ZINC000022608635	523247267	/nfs/dbraw/zinc/24/72/67/523247267.db2.gz	ZLPRUJZZNDCNCS-CWTRNNRKSA-N	0	0	427.530	2.877	40	30		IFEBRN
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(N(C)C)cc1)C1C(=O)C[C@@H](C)CC1=N2	ZINC000022608631	523248540	/nfs/dbraw/zinc/24/85/40/523248540.db2.gz	ZLPRUJZZNDCNCS-BUXKBTBVSA-N	0	0	427.530	2.877	40	30		IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(F)cc1	ZINC000101316490	523970666	/nfs/dbraw/zinc/97/06/66/523970666.db2.gz	VQYOKPAOCCSANK-JLBUNGTFSA-N	0	0	431.460	2.628	40	30		IFEBRN
COc1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508419	524382753	/nfs/dbraw/zinc/38/27/53/524382753.db2.gz	MAAYRFWESPTCEN-QSDHIIRHSA-N	0	0	430.551	2.848	40	30		IFEBRN
Cc1cc(C)cc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101309344	524410811	/nfs/dbraw/zinc/41/08/11/524410811.db2.gz	UEWBWULYZSJARA-YTCPRFGJSA-N	0	0	430.551	2.984	40	30		IFEBRN
N#Cc1cc2cc3c(cc2nc1NCCNS(=O)(=O)c1cccc(Cl)c1)OCO3	ZINC000035312151	526581116	/nfs/dbraw/zinc/58/11/16/526581116.db2.gz	YLCMVEMRKQSYJS-UHFFFAOYSA-N	0	0	430.873	2.879	40	30		IFEBRN
N#Cc1ccccc1NC(=O)/C(=N/N)[C@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21	ZINC000104291036	526742140	/nfs/dbraw/zinc/74/21/40/526742140.db2.gz	IJLCEOMLHZLXON-UMFKYENMSA-N	0	0	439.431	2.617	40	30		IFEBRN
O=[N+]([O-])c1cc(S(=O)(=O)N2CCOCC2)ccc1N=NCc1ccc2ncccc2c1	ZINC000009539402	555579811	/nfs/dbraw/zinc/57/98/11/555579811.db2.gz	AFUQZQCQCIQHEW-HYARGMPZSA-N	0	0	441.469	2.610	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000003631437	555941776	/nfs/dbraw/zinc/94/17/76/555941776.db2.gz	DWADMOHZQICJOL-XTDINYQCSA-N	0	0	429.469	2.577	40	30		IFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@@]21C	ZINC000004429266	555994620	/nfs/dbraw/zinc/99/46/20/555994620.db2.gz	HTJFRKHNCHTUNL-GSLJADNHSA-N	0	0	438.948	2.714	40	30	in-vitro	IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1	ZINC000006195968	556080337	/nfs/dbraw/zinc/08/03/37/556080337.db2.gz	COIRAZHAZULBNA-OPURJYLOSA-N	0	0	443.496	2.967	40	30		IFEBRN
C=CCOc1cccc(NC(=O)[C@H](C)N(c2ccc3c(c2)OCCO3)S(C)(=O)=O)c1	ZINC000408704379	556109955	/nfs/dbraw/zinc/10/99/55/556109955.db2.gz	MQQXFOCQUVGXIJ-HNNXBMFYSA-N	0	0	432.498	2.816	40	30		IFEBRN
Cc1ccc(NN=c2[nH]c3nonc3nc2NN=Cc2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000408721797	556147304	/nfs/dbraw/zinc/14/73/04/556147304.db2.gz	YUMFLNHPOCAICZ-UKWGHVSLSA-N	0	0	439.823	2.612	40	30		IFEBRN
Brc1ccc(C=NNc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)o1	ZINC000408725310	556154884	/nfs/dbraw/zinc/15/48/84/556154884.db2.gz	FAINJLWYTMYMEQ-UDWIEESQSA-N	0	0	444.293	2.675	40	30		IFEBRN
CO/N=C1/c2sccc2[C@@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O	ZINC000008665761	556197673	/nfs/dbraw/zinc/19/76/73/556197673.db2.gz	JDHFUGJVMSDXFK-VIPLSENZSA-N	0	0	445.541	2.766	40	30		IFEBRN
COc1ccccc1N1C(=NC(=O)Cc2cccc(C)c2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032504844	556538941	/nfs/dbraw/zinc/53/89/41/556538941.db2.gz	SRIUHTBYTXVSGZ-CAYDIFKVSA-N	0	0	430.551	2.848	40	30		IFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(OC)c(O)c1	ZINC000100640960	556563173	/nfs/dbraw/zinc/56/31/73/556563173.db2.gz	ZUHUKYOJROICEJ-ZQBYOIRZSA-N	0	0	443.496	2.965	40	30		IFEBRN
N#Cc1ccc(N2C(=O)[C@@H]3[C@H](c4ccc(Br)cc4)N4CCCN4[C@@H]3C2=O)cc1	ZINC000100821418	556593878	/nfs/dbraw/zinc/59/38/78/556593878.db2.gz	CBMAMNOFCPYNPT-QYZOEREBSA-N	0	0	437.297	2.856	40	30		IFEBRN
C(=[NH+][N-]c1ccccc1)c1ccc(N(CCN2CCOCC2)CCN2CCOCC2)cc1	ZINC000016488174	556611901	/nfs/dbraw/zinc/61/19/01/556611901.db2.gz	CSWFZQLCAWGWCD-XTCLZLMSSA-N	0	0	437.588	2.603	40	30		IFEBRN
C=C(C)[C@@H]1Cc2c(cc(O)c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000014829206	556616076	/nfs/dbraw/zinc/61/60/76/556616076.db2.gz	JCJPVNDLAAXNEX-LEDSTXDGSA-N	0	0	426.421	2.513	40	30	biogenic,in-vitro	IFEBRN
CCOc1ccccc1NC(=O)C(NNC(C)(C)C)=C1C(=O)Nc2ccccc2[S@@]1=O	ZINC000017216082	556673690	/nfs/dbraw/zinc/67/36/90/556673690.db2.gz	FQCVZGNUANHBPR-SJMZUPBFSA-N	0	0	442.541	2.896	40	30		IFEBRN
COc1ccc(OC)c([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)c1	ZINC000006239645	556830500	/nfs/dbraw/zinc/83/05/00/556830500.db2.gz	OOHFJHHITBNRDQ-FQEVSTJZSA-N	0	0	427.453	2.901	40	30		IFEBRN
COC(=O)c1ccc(CN=Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1	ZINC000006879030	556840170	/nfs/dbraw/zinc/84/01/70/556840170.db2.gz	XFLPJZPKXPWIMF-PCLIKHOPSA-N	0	0	447.499	2.553	40	30		IFEBRN
NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)NCCc3ccccc3)cc2)cc1	ZINC000408811525	556862638	/nfs/dbraw/zinc/86/26/38/556862638.db2.gz	RFAGJMACVWUYLS-QQXSKIMKSA-N	0	0	437.521	2.822	40	30		IFEBRN
COc1ccc(C)cc1N=C1NC(=O)/C(=C/c2ccc(OCC(N)=O)c(OC)c2)S1	ZINC000408856317	556872149	/nfs/dbraw/zinc/87/21/49/556872149.db2.gz	BYDBCUJFYACLGG-ZDLGFXPLSA-N	0	0	427.482	2.768	40	30		IFEBRN
C=CCOc1c(Br)cc(C=C2C(=O)NC(=S)NC2=O)cc1Br	ZINC000408891393	556879083	/nfs/dbraw/zinc/87/90/83/556879083.db2.gz	PZWWMSAYFXTZHG-UHFFFAOYSA-N	0	0	446.120	2.691	40	30		IFEBRN
COc1cccc(/C=N/NS(=O)(=O)c2ccccc2)c1OS(=O)(=O)c1ccccc1	ZINC000408895143	556880455	/nfs/dbraw/zinc/88/04/55/556880455.db2.gz	MEIGHULFXMIUIH-RCCKNPSSSA-N	0	0	446.506	2.775	40	30		IFEBRN
C#CCOc1ccc(/C=C2/SC(=O)N(CCOC)C2=O)cc1I	ZINC000409132822	556965148	/nfs/dbraw/zinc/96/51/48/556965148.db2.gz	LCAQIPWSPLLFDR-GXDHUFHOSA-N	0	0	443.262	2.986	40	30		IFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@@]21C	ZINC000257350168	557010545	/nfs/dbraw/zinc/01/05/45/557010545.db2.gz	VGWHXLPBXXDYHH-VQDKFRJASA-N	0	0	448.556	2.955	40	30		IFEBRN
C=CCc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(OCC)c1OCC(=O)OC	ZINC000409343289	557070581	/nfs/dbraw/zinc/07/05/81/557070581.db2.gz	DKRWYVCILJLWLE-UHFFFAOYSA-N	0	0	437.452	2.663	40	30		IFEBRN
COc1cc(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCC#N	ZINC000409355556	557081373	/nfs/dbraw/zinc/08/13/73/557081373.db2.gz	DOKLZBXFTJCOAO-UHFFFAOYSA-N	0	0	429.230	2.658	40	30		IFEBRN
C#CCOc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]	ZINC000409361478	557082460	/nfs/dbraw/zinc/08/24/60/557082460.db2.gz	SAXAPFIAXKVGSQ-UHFFFAOYSA-N	0	0	443.213	2.667	40	30		IFEBRN
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OCC(=O)OC(C)C	ZINC000409357789	557084797	/nfs/dbraw/zinc/08/47/97/557084797.db2.gz	JZFHLVDTWKFHIH-UHFFFAOYSA-N	0	0	445.859	2.977	40	30		IFEBRN
NC(=O)COc1c(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cccc1[N+](=O)[O-]	ZINC000409403286	557101722	/nfs/dbraw/zinc/10/17/22/557101722.db2.gz	HRTROMNKEPCXQE-UHFFFAOYSA-N	0	0	443.419	2.718	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)Oc2ccc(N(C)S(C)(=O)=O)cc2)s1	ZINC000223037622	557150940	/nfs/dbraw/zinc/15/09/40/557150940.db2.gz	JVDGTVIGKJWCCF-LLVKDONJSA-N	0	0	428.561	2.618	40	30		IFEBRN
CSC1=NC(=O)C2c3cc(Br)ccc3N[C@H](C3=CC(=O)C(=O)C=C3)N2N1	ZINC000588226534	557153194	/nfs/dbraw/zinc/15/31/94/557153194.db2.gz	WAQMFSZCIXKRFQ-HNNXBMFYSA-N	0	0	433.287	2.558	40	30		IFEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000095915211	557161325	/nfs/dbraw/zinc/16/13/25/557161325.db2.gz	AXCCGBUXBXBQJQ-JFOZHCFESA-N	0	0	438.477	2.645	40	30		IFEBRN
Cc1cc(Nc2nc(C(=O)NCCOC(C)C)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	ZINC000585294698	557256826	/nfs/dbraw/zinc/25/68/26/557256826.db2.gz	UCSRWYHCMCLWAH-MRXNPFEDSA-N	0	0	443.577	2.843	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(C)cc1	ZINC000101302044	557286299	/nfs/dbraw/zinc/28/62/99/557286299.db2.gz	GVTKZUZRDUJVHV-GOQWEPIVSA-N	0	0	444.578	2.843	40	30		IFEBRN
Cc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301775	557286330	/nfs/dbraw/zinc/28/63/30/557286330.db2.gz	YHWFMESFZITWEN-QZDOXPCSSA-N	0	0	430.551	2.671	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1	ZINC000101305854	557287138	/nfs/dbraw/zinc/28/71/38/557287138.db2.gz	OUGHJTGHPSRKOV-FGRRUMEVSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2C)cc1	ZINC000101311990	557288933	/nfs/dbraw/zinc/28/89/33/557288933.db2.gz	YFADRBXGIOOYPF-QSDHIIRHSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C)c1	ZINC000101312533	557289260	/nfs/dbraw/zinc/28/92/60/557289260.db2.gz	UFENVTWYFKIMOR-AEZKDZDTSA-N	0	0	430.551	2.848	40	30		IFEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1C	ZINC000101318129	557290960	/nfs/dbraw/zinc/29/09/60/557290960.db2.gz	NUPXXMIOKWNTNZ-YTCPRFGJSA-N	0	0	430.551	2.984	40	30		IFEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318342	557291207	/nfs/dbraw/zinc/29/12/07/557291207.db2.gz	YMKSPBJHXBDBJS-YTCPRFGJSA-N	0	0	430.551	2.535	40	30		IFEBRN
C=CCN(Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1)S(=O)(=O)c1ccc(OC)cc1	ZINC000260565842	557292758	/nfs/dbraw/zinc/29/27/58/557292758.db2.gz	WUARVPJRZQISQB-OAQYLSRUSA-N	0	0	444.553	2.981	40	30		IFEBRN
CCCCCCCCCC[S@](=O)C[C@@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O	ZINC000104190837	557321839	/nfs/dbraw/zinc/32/18/39/557321839.db2.gz	WEIMMLJFQRUMOU-OMYHXEGJSA-N	0	0	441.594	2.576	40	30		IFEBRN
COc1cc([C@@H]2c3ccc(O)cc3Oc3nc(N)c(C#N)c(N)c32)c(OC)c2c1OCO2	ZINC000085409497	557346292	/nfs/dbraw/zinc/34/62/92/557346292.db2.gz	SFMMCUKAPIKZBY-HNNXBMFYSA-N	0	0	434.408	2.855	40	30		IFEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1	ZINC000033834403	557371081	/nfs/dbraw/zinc/37/10/81/557371081.db2.gz	BUWLAXHFOIPNJY-MJWYBRSISA-N	0	0	443.496	2.585	40	30		IFEBRN
C=CCSc1nnc(NC(=O)c2cc(S(=O)(=O)N3CCCC3)ccc2OC)s1	ZINC000224235448	557419423	/nfs/dbraw/zinc/41/94/23/557419423.db2.gz	IHURRJVCNYQKPS-UHFFFAOYSA-N	0	0	440.572	2.862	40	30		IFEBRN
C/C=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000118921238	557494454	/nfs/dbraw/zinc/49/44/54/557494454.db2.gz	RHHFNCUIJAEFFE-NGOIBEICSA-N	0	0	428.525	2.685	40	30		IFEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@H](O[N+](=O)[O-])CC[C@@]43C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118921743	557494470	/nfs/dbraw/zinc/49/44/70/557494470.db2.gz	RJAUVGPQRJIERL-TWKWKSHMSA-N	0	0	433.501	2.999	40	30		IFEBRN
O=C1Nc2ccccc2C1=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCC1	ZINC000059489822	557826093	/nfs/dbraw/zinc/82/60/93/557826093.db2.gz	RDBHTBFAYIVZBK-UHFFFAOYSA-N	0	0	429.458	2.538	40	30		IFEBRN
COc1ccc(CN=Nc2ccc([N+](=O)[O-])cc2S(=O)(=O)N2C[C@@H](C)O[C@H](C)C2)cc1	ZINC000059522989	557827212	/nfs/dbraw/zinc/82/72/12/557827212.db2.gz	QPVJRRWEAFNLMR-YUUYUSRLSA-N	0	0	448.501	2.847	40	30		IFEBRN
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=C([C@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@@H]12	ZINC000031166119	560090294	/nfs/dbraw/zinc/09/02/94/560090294.db2.gz	AAHSTEUFCXJGIV-MFILLYDJSA-N	0	0	436.501	2.895	40	30	biogenic,in-vitro	IFEBRN
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	ZINC000019015376	568853383	/nfs/dbraw/zinc/85/33/83/568853383.db2.gz	ROJVSEUBOFZFRV-JTHBVZDNSA-N	0	0	449.526	2.787	40	30		IFEBRN
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3ccccc3C)c2)C1=O	ZINC000019237439	568853744	/nfs/dbraw/zinc/85/37/44/568853744.db2.gz	FYSQIJXOGRIZGO-ISKFKSNPSA-N	0	0	445.563	2.956	40	30		IFEBRN
C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)c1	ZINC000216857511	568858816	/nfs/dbraw/zinc/85/88/16/568858816.db2.gz	VXXFEVOQEVCPHI-UHFFFAOYSA-N	0	0	429.542	2.748	40	30		IFEBRN
C=CCN(c1ccc(C(=O)NCc2ccc(OC)c(OC)c2OC)cc1)S(C)(=O)=O	ZINC000218388948	568883760	/nfs/dbraw/zinc/88/37/60/568883760.db2.gz	RAUQTZSAXXIVCK-UHFFFAOYSA-N	0	0	434.514	2.594	40	30		IFEBRN
CCn1c2nnc(CN3C(=O)CS/C3=C\C(=O)C(C)(C)C)n2c2ccccc2c1=O	ZINC000102813542	568889595	/nfs/dbraw/zinc/88/95/95/568889595.db2.gz	LNUAQOQBMQWLRP-ZDLGFXPLSA-N	0	0	425.514	2.596	40	30		IFEBRN
C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc2c(c1)OCCO2	ZINC000102960491	568890973	/nfs/dbraw/zinc/89/09/73/568890973.db2.gz	UVMCJIICVUHTPM-NZSCJIQFSA-N	0	0	436.493	2.761	40	30		IFEBRN
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)CC[C@]4(C)[C@@H]3[C@@H](O)C[C@@]21C	ZINC000254399499	569209254	/nfs/dbraw/zinc/20/92/54/569209254.db2.gz	GLHQLZDGJTWNGA-NWDGGSPOSA-N	0	0	430.541	2.909	40	30		IFEBRN
C#CCOc1c(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC	ZINC000108289738	569253052	/nfs/dbraw/zinc/25/30/52/569253052.db2.gz	XNGLJAFDXYSBJT-DHDCSXOGSA-N	0	0	444.827	2.833	40	30		IFEBRN
C#CCOc1c(I)cc(/C=N/NC(=S)NCC)cc1OCC	ZINC000033659613	569261867	/nfs/dbraw/zinc/26/18/67/569261867.db2.gz	PGNNYOAQNMQYTK-VCHYOVAHSA-N	0	0	431.299	2.520	40	30		IFEBRN
CCNC(=S)N/N=C/c1cc(Br)c(OCC(=O)OCC)c(OCC)c1	ZINC000107932046	569262402	/nfs/dbraw/zinc/26/24/02/569262402.db2.gz	SRHBHMYDOAITKP-DJKKODMXSA-N	0	0	432.340	2.608	40	30		IFEBRN
C=CCc1cc(/C=c2\sc3nc4ccccc4n3c2=O)cc(OC)c1OCC(=O)OC	ZINC000138039284	569262706	/nfs/dbraw/zinc/26/27/06/569262706.db2.gz	WKCQLPFLGNTBQI-UNOMPAQXSA-N	0	0	436.489	2.746	40	30		IFEBRN
CCOc1cc(/C=C2/NC(=O)N(CC(=O)OC)C2=O)ccc1OCc1ccccc1C#N	ZINC000408549767	569286250	/nfs/dbraw/zinc/28/62/50/569286250.db2.gz	YRNIFIQFHAJXSO-VCHYOVAHSA-N	0	0	435.436	2.602	40	30		IFEBRN
N#Cc1ccc(COc2ccc(C=C3C(=O)NC(=S)NC3=O)cc2Br)cc1	ZINC000408923248	569286722	/nfs/dbraw/zinc/28/67/22/569286722.db2.gz	PDOJCBBDGMRSJI-UHFFFAOYSA-N	0	0	442.294	2.814	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(F)c1	ZINC000008971733	569292671	/nfs/dbraw/zinc/29/26/71/569292671.db2.gz	ALRTVVBESAYMHI-WEOMKZMOSA-N	0	0	434.514	2.895	40	30		IFEBRN
CN(C)c1ncc(-c2cc(F)cc(C#N)c2)c([C@@H]2CCCN(C(=O)Cn3cccn3)C2)n1	ZINC000257288227	569301802	/nfs/dbraw/zinc/30/18/02/569301802.db2.gz	PTKWUICHNXXJLQ-QGZVFWFLSA-N	0	0	433.491	2.823	40	30		IFEBRN
CSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Br)cc21	ZINC000261361766	569315559	/nfs/dbraw/zinc/31/55/59/569315559.db2.gz	CDWHAVGPTQZKAP-GOSISDBHSA-O	0	0	443.306	2.700	40	30		IFEBRN
CCOC(=O)c1n[nH]cc1CN1CCC(c2csc(Nc3ccc(C#N)nc3)n2)CC1	ZINC000585293816	569584373	/nfs/dbraw/zinc/58/43/73/569584373.db2.gz	APKHCPCZFNGATP-UHFFFAOYSA-N	0	0	437.529	3.433	40	30		IFEBRN
N#Cc1cccc(NC(=S)N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3Nc2nccc(-c3ccco3)n2)c1	ZINC000005398698	291349410	/nfs/dbraw/zinc/34/94/10/291349410.db2.gz	UJXULTIMXDFLTK-RAUXBKROSA-N	0	0	448.508	2.542	40	30	biogenic,in-vitro	IFEBRN
Cc1ccc2nc(N3CCN(Cc4nnnn4Cc4ccc(F)cc4)CC3)c(C#N)cc2c1	ZINC000013512632	132349078	/nfs/dbraw/zinc/34/90/78/132349078.db2.gz	OFOWGQUUSPSRFO-UHFFFAOYSA-N	0	0	442.502	2.911	40	30		IFEBRN
C=C(C)CN1CCN(CC(=O)N2C[C@@H](c3ccc(F)cc3)[C@H](c3csnn3)C2)CC1	ZINC000022915842	518603422	/nfs/dbraw/zinc/60/34/22/518603422.db2.gz	UTEUWQXRIZXKAO-VQTJNVASSA-N	0	0	429.565	2.581	40	30		IFEBRN
C=C(Cl)COC(=O)[C@@H](C)OC(=O)/C=C(\Cl)C(=O)O[C@@H](C)C(=O)OCC(=C)Cl	ZINC000017160740	518651011	/nfs/dbraw/zinc/65/10/11/518651011.db2.gz	DUKCIDYLNONMCT-LMNRWEBOSA-N	0	0	443.663	2.564	40	30		IFEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccc(OC)cc1	ZINC000013507133	518731948	/nfs/dbraw/zinc/73/19/48/518731948.db2.gz	ACTFVSXNZBCZEO-JOCHJYFZSA-N	0	0	439.512	2.833	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccc(F)cc1)S(C)(=O)=O	ZINC000013686434	518940806	/nfs/dbraw/zinc/94/08/06/518940806.db2.gz	YXTORKQZDJYOAN-LJQANCHMSA-N	0	0	433.505	2.925	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(F)c(F)c2)S(C)(=O)=O)s1	ZINC000225803308	519087719	/nfs/dbraw/zinc/08/77/19/519087719.db2.gz	GEOPJGJDDRBCRK-SECBINFHSA-N	0	0	434.515	2.888	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)s1	ZINC000224971795	519089441	/nfs/dbraw/zinc/08/94/41/519089441.db2.gz	UFDVGQIWZIFRQF-LBPRGKRZSA-N	0	0	442.588	2.926	40	30		IFEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1	ZINC000035898406	519974163	/nfs/dbraw/zinc/97/41/63/519974163.db2.gz	ZXAAUXRFUHPKIQ-MJWYBRSISA-N	0	0	443.496	2.585	40	30		IFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000033936450	520208794	/nfs/dbraw/zinc/20/87/94/520208794.db2.gz	CMYOFWFVLMKEEQ-CCMJGWDWSA-N	0	0	443.496	2.967	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000033936369	520501720	/nfs/dbraw/zinc/50/17/20/520501720.db2.gz	DWADMOHZQICJOL-RDBACFOTSA-N	0	0	429.469	2.577	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000034092367	520501837	/nfs/dbraw/zinc/50/18/37/520501837.db2.gz	GKONDRLBMCUNPO-CCMJGWDWSA-N	0	0	441.480	2.982	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000013567987	520504655	/nfs/dbraw/zinc/50/46/55/520504655.db2.gz	RVMZVLGNRJHSPE-LIUKBUMOSA-N	0	0	443.496	2.967	40	30		IFEBRN
COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1C(=O)c1ccc(C#N)cc1	ZINC000012530278	523807024	/nfs/dbraw/zinc/80/70/24/523807024.db2.gz	FJBDXLIYLAZVJD-NRFANRHFSA-N	0	0	430.464	2.552	40	30	biogenic,in-vitro	IFEBRN
COc1ccc(CCN2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302593	523943868	/nfs/dbraw/zinc/94/38/68/523943868.db2.gz	ODVAWRUYAIXVLI-NJOYMBDGSA-N	0	0	430.551	2.649	40	30		IFEBRN
Cc1ccc(S(=O)(=O)OC[C@H]2CC[C@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1	ZINC000001575615	525622842	/nfs/dbraw/zinc/62/28/42/525622842.db2.gz	NGPYZQVKGHLXAL-QZTJIDSGSA-N	0	0	440.539	2.962	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000015894520	525948119	/nfs/dbraw/zinc/94/81/19/525948119.db2.gz	GMXGKUIUZPUYLI-GSZFCPOGSA-N	0	0	430.551	2.751	40	30		IFEBRN
Cc1ccc2cc(C#N)c(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)nc2c1C	ZINC000035291924	526225630	/nfs/dbraw/zinc/22/56/30/526225630.db2.gz	QVSADQQTELYVCL-UHFFFAOYSA-N	0	0	438.509	2.885	40	30		IFEBRN
Cn1c2nc(N=NCc3ccc(F)cc3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O	ZINC000065098351	527121056	/nfs/dbraw/zinc/12/10/56/527121056.db2.gz	VJUNVWXYQWFWCK-MYKKPKGFSA-N	0	0	440.866	2.721	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	ZINC000009451447	555573326	/nfs/dbraw/zinc/57/33/26/555573326.db2.gz	MXRYBCAFOQBVRU-WEOMKZMOSA-N	0	0	434.514	2.895	40	30		IFEBRN
COC(=O)[C@@H]1C[C@H](OS(=O)(=O)c2ccc(C)cc2)CN1C(=O)OCc1ccccc1	ZINC000001728174	555710905	/nfs/dbraw/zinc/71/09/05/555710905.db2.gz	CRGZVZQOSILHGM-HKUYNNGSSA-N	0	0	433.482	2.653	40	30		IFEBRN
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc([N+](=O)[O-])cc4)c(=O)n32)cc1	ZINC000408729691	556162169	/nfs/dbraw/zinc/16/21/69/556162169.db2.gz	IBKNATYQIQWDDT-SRKIZSPNSA-N	0	0	449.488	2.741	40	30		IFEBRN
CC(=O)C1=C(C)N=c2sc(=Cc3cccc(O)c3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	ZINC000408731133	556187497	/nfs/dbraw/zinc/18/74/97/556187497.db2.gz	XUUIOZZGDKBLIP-IMEWXKHHSA-N	0	0	433.533	2.596	40	30		IFEBRN
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC	ZINC000032504216	556538772	/nfs/dbraw/zinc/53/87/72/556538772.db2.gz	JJSSJXMANICRDT-WLLWXBRJSA-N	0	0	426.560	2.741	40	30		IFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)c(OC)cc1OC	ZINC000032505794	556539268	/nfs/dbraw/zinc/53/92/68/556539268.db2.gz	SWJDUTCPBUJCCQ-XJMNHYTNSA-N	0	0	432.951	2.759	40	30		IFEBRN
COc1ccc(CN2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508359	556540109	/nfs/dbraw/zinc/54/01/09/556540109.db2.gz	HEIBDQWIRIQVJE-LPDJZZSPSA-N	0	0	444.578	2.843	40	30		IFEBRN
COc1ccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508422	556540117	/nfs/dbraw/zinc/54/01/17/556540117.db2.gz	AVQOCACEAUQPKI-YTCPRFGJSA-N	0	0	430.551	2.848	40	30		IFEBRN
C=CCN1C(=O)/C(=C\N(C)C)S/C1=N/S(=O)(=O)c1ccc(Br)cc1	ZINC000016754739	556639008	/nfs/dbraw/zinc/63/90/08/556639008.db2.gz	YRILQQZLAVTWFG-WFKIQOLASA-N	0	0	430.349	2.658	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cccc(OC)c2)S(C)(=O)=O)s1	ZINC000225087423	556678283	/nfs/dbraw/zinc/67/82/83/556678283.db2.gz	AUJHDDFPOIOOHU-NSHDSACASA-N	0	0	428.561	2.618	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1	ZINC000225081134	556678312	/nfs/dbraw/zinc/67/83/12/556678312.db2.gz	UNXMLUHOEBANKE-GFCCVEGCSA-N	0	0	446.963	2.635	40	30		IFEBRN
C#CCO[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@@H](c3ccccc3)O[C@H]21	ZINC000245189456	556683927	/nfs/dbraw/zinc/68/39/27/556683927.db2.gz	JLVHOQREPCMLLM-JTCYRHKZSA-N	0	0	437.492	2.565	40	30		IFEBRN
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1	ZINC000001431783	556756399	/nfs/dbraw/zinc/75/63/99/556756399.db2.gz	PGTHVNOOVOQNSQ-DGCWBMGLSA-N	0	0	425.437	2.787	40	30		IFEBRN
CCN(CC)C(=O)[C@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/n2c(C)nnc2C)C1	ZINC000004905870	556825564	/nfs/dbraw/zinc/82/55/64/556825564.db2.gz	BKEYKHNIMUFDMG-KOWBDXASSA-N	0	0	427.509	2.770	40	30		IFEBRN
CC/N=C1\S/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)C(=O)N1CC	ZINC000408854366	556871715	/nfs/dbraw/zinc/87/17/15/556871715.db2.gz	DGOSBQCSVNLQPG-NMSSZPRHSA-N	0	0	426.542	2.812	40	30		IFEBRN
C=CCN1C(=O)/C(=C/c2ccccc2OCC(=O)Nc2ccc(F)cc2)C(=O)NC1=S	ZINC000408902005	556883067	/nfs/dbraw/zinc/88/30/67/556883067.db2.gz	JSYYDAZHTNRVEB-SFQUDFHCSA-N	0	0	439.468	2.656	40	30		IFEBRN
C[C@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c([N+](=O)[O-])cc1C=NNC(N)=N[N+](=O)[O-]	ZINC000408975504	556906046	/nfs/dbraw/zinc/90/60/46/556906046.db2.gz	LDNUNWVUXILLBK-RJSXDPMQSA-N	0	0	446.512	2.992	40	30		IFEBRN
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc1OCC	ZINC000409202757	557001838	/nfs/dbraw/zinc/00/18/38/557001838.db2.gz	RZQPGUODFPQIQV-LDADJPATSA-N	0	0	437.427	2.768	40	30		IFEBRN
O=[N+]([O-])c1cc(CN=Nc2ncc(F)c(N3CCOCC3)n2)ccc1Br	ZINC000409203700	557002641	/nfs/dbraw/zinc/00/26/41/557002641.db2.gz	YJMFJLRSHITEER-UFWORHAWSA-N	0	0	425.218	2.569	40	30		IFEBRN
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1OC	ZINC000409213405	557007827	/nfs/dbraw/zinc/00/78/27/557007827.db2.gz	UHMVHEGUKHVNTE-JQFNYASXSA-N	0	0	432.498	2.592	40	30		IFEBRN
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@]21C	ZINC000257346804	557008826	/nfs/dbraw/zinc/00/88/26/557008826.db2.gz	RHHFNCUIJAEFFE-ZYUUOKAOSA-N	0	0	428.525	2.685	40	30		IFEBRN
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc(Cl)ccc1OCC(N)=O	ZINC000409301111	557055715	/nfs/dbraw/zinc/05/57/15/557055715.db2.gz	ZQKGYRLKVDMHAT-UHFFFAOYSA-N	0	0	449.692	2.867	40	30		IFEBRN
CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OCC	ZINC000409364341	557083624	/nfs/dbraw/zinc/08/36/24/557083624.db2.gz	XKBJGEIXHPVPTO-CQSZACIVSA-N	0	0	425.441	2.713	40	30		IFEBRN
N#CCOc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	ZINC000409360465	557086526	/nfs/dbraw/zinc/08/65/26/557086526.db2.gz	QFVZVAPTXRUVMM-UHFFFAOYSA-N	0	0	444.201	2.557	40	30		IFEBRN
NC(=O)COc1ccc([N+](=O)[O-])cc1C=Nn1c(=O)c2ccccc2nc1-c1ccccc1	ZINC000409408605	557108020	/nfs/dbraw/zinc/10/80/20/557108020.db2.gz	YSXRVHAOLCSCTI-UHFFFAOYSA-N	0	0	443.419	2.718	40	30		IFEBRN
O=[N+]([O-])c1ccc(N=NCc2cccc3c2OCO3)c(S(=O)(=O)N2CCCCC2)c1	ZINC000100567483	557115467	/nfs/dbraw/zinc/11/54/67/557115467.db2.gz	SYADSWRTPKTVTG-NDENLUEZSA-N	0	0	432.458	2.944	40	30		IFEBRN
CCSC1=NC(=O)C2c3ccccc3N[C@@H](C3=CC(=O)C(=O)C(Br)=C3)N2N1	ZINC000588225031	557151765	/nfs/dbraw/zinc/15/17/65/557151765.db2.gz	INEMIGWDSSZNHI-MRXNPFEDSA-N	0	0	447.314	2.909	40	30		IFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccccc3Br)N2N1	ZINC000588227118	557154039	/nfs/dbraw/zinc/15/40/39/557154039.db2.gz	NGRWIXLVGZAWGE-QGZVFWFLSA-N	0	0	427.327	2.511	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1cccc(OC)c1)S(C)(=O)=O	ZINC000220620338	557183151	/nfs/dbraw/zinc/18/31/51/557183151.db2.gz	UEDKGADFHFSGGW-FQEVSTJZSA-N	0	0	445.541	2.794	40	30		IFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12c1ccccc1N(C)C2=O	ZINC000009926781	557194189	/nfs/dbraw/zinc/19/41/89/557194189.db2.gz	RUEFHJCUDIVAIA-RKNYENMMSA-N	0	0	434.448	2.658	40	30		IFEBRN
Cn1c2nc(NN=Cc3c(F)cccc3Cl)n(Cc3ccccc3)c2c(=O)[nH]c1=O	ZINC000096306634	557196050	/nfs/dbraw/zinc/19/60/50/557196050.db2.gz	HIMQWAYFRYXJSL-AUEPDCJTSA-N	0	0	426.839	2.710	40	30		IFEBRN
C=CCn1nnc(NC(=O)COc2c(C)cc(Br)cc2Br)n1	ZINC000010149041	557207491	/nfs/dbraw/zinc/20/74/91/557207491.db2.gz	NZPLDGSAAPKHDQ-UHFFFAOYSA-N	0	0	431.088	2.710	40	30		IFEBRN
CCOCCCNC(=O)c1csc(Nc2cc([C@@H]3CCCN(CC#N)C3)nc(C)n2)n1	ZINC000585292760	557229941	/nfs/dbraw/zinc/22/99/41/557229941.db2.gz	AIBJSXAZUSINAY-MRXNPFEDSA-N	0	0	443.577	2.845	40	30		IFEBRN
C=CCN1CCN([C@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(OC)cc2)CC1	ZINC000022929524	557273929	/nfs/dbraw/zinc/27/39/29/557273929.db2.gz	CWPIDPSUKOEKLY-QHCPKHFHSA-N	0	0	434.544	2.632	40	30		IFEBRN
COc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000100891949	557277917	/nfs/dbraw/zinc/27/79/17/557277917.db2.gz	FOARISQLKNSGLW-ZNWLFMFGSA-N	0	0	447.494	2.519	40	30		IFEBRN
CCN1C(=O)[C@@H](CC(=O)Nc2ccc(F)cc2)S/C1=N/S(=O)(=O)c1cccs1	ZINC000100973138	557280259	/nfs/dbraw/zinc/28/02/59/557280259.db2.gz	KIFVLHKLOJGIGL-HZDTVXMRSA-N	0	0	441.531	2.925	40	30		IFEBRN
Cc1ccc(CN2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301759	557286309	/nfs/dbraw/zinc/28/63/09/557286309.db2.gz	YHWFMESFZITWEN-NJOYMBDGSA-N	0	0	430.551	2.671	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)cc1	ZINC000101305861	557287194	/nfs/dbraw/zinc/28/71/94/557287194.db2.gz	OUGHJTGHPSRKOV-AEZKDZDTSA-N	0	0	430.551	2.848	40	30		IFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000101311558	557288919	/nfs/dbraw/zinc/28/89/19/557288919.db2.gz	YTJDQLNJHNGXSL-INGRWJPNSA-N	0	0	435.340	2.990	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(C)c(F)c1	ZINC000101314788	557289764	/nfs/dbraw/zinc/28/97/64/557289764.db2.gz	MHZPBXWDHRMOJO-FYSZDROOSA-N	0	0	448.541	2.987	40	30		IFEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	ZINC000101317599	557290724	/nfs/dbraw/zinc/29/07/24/557290724.db2.gz	HZZIDQLHJPOTLG-NJOYMBDGSA-N	0	0	446.550	2.513	40	30		IFEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318344	557291209	/nfs/dbraw/zinc/29/12/09/557291209.db2.gz	YMKSPBJHXBDBJS-QZDOXPCSSA-N	0	0	430.551	2.535	40	30		IFEBRN
CCOC(=O)[C@H]1CCCN(c2nc3ccccc3nc2[C@H](C#N)C(=O)O[C@H](C)COC)C1	ZINC000102691348	557305378	/nfs/dbraw/zinc/30/53/78/557305378.db2.gz	VRNMYRSDOYQESS-IKGGRYGDSA-N	0	0	440.500	2.595	40	30		IFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000033834391	557371061	/nfs/dbraw/zinc/37/10/61/557371061.db2.gz	HINJDGKTYIISTG-OACQNMCBSA-N	0	0	443.496	2.967	40	30		IFEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1	ZINC000138599365	557459826	/nfs/dbraw/zinc/45/98/26/557459826.db2.gz	ZXAAUXRFUHPKIQ-YHJVDBJQSA-N	0	0	443.496	2.585	40	30		IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1C	ZINC000004454148	557536001	/nfs/dbraw/zinc/53/60/01/557536001.db2.gz	UYDSZLJNLVFBAW-WNYOCNMUSA-N	0	0	427.497	2.798	40	30		IFEBRN
O=C1Nc2ccccc2C1=NNc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCCCCC1	ZINC000059489823	557826070	/nfs/dbraw/zinc/82/60/70/557826070.db2.gz	NJFYDCGOVSHETG-UHFFFAOYSA-N	0	0	443.485	2.928	40	30		IFEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(O)cc2)C[C@@H](C)O1	ZINC000059523015	557827233	/nfs/dbraw/zinc/82/72/33/557827233.db2.gz	LXXBZBFTJMLPCT-UCYOQAJXSA-N	0	0	434.474	2.544	40	30		IFEBRN
CCOc1ccc([C@H]2C(C(=O)C=Cc3ccccc3)C(C(=O)OC)=Nc3nnnn32)cc1	ZINC000100248894	568791551	/nfs/dbraw/zinc/79/15/51/568791551.db2.gz	GKIWVYQYGWDRTK-PBAKHKOTSA-N	0	0	431.452	2.796	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cc(C)ccc1OC)S(C)(=O)=O	ZINC000220336828	568795802	/nfs/dbraw/zinc/79/58/02/568795802.db2.gz	LBIFBVVNOAALMF-MRXNPFEDSA-N	0	0	445.541	2.713	40	30		IFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	ZINC000019015237	568853170	/nfs/dbraw/zinc/85/31/70/568853170.db2.gz	ZHMZOMONSGPDBX-OFNKIYASSA-N	0	0	449.526	2.787	40	30		IFEBRN
C[C@H](NC(=O)c1ccc(-n2cccn2)c(C#Cc2ccccn2)c1)C(=O)N1CCCCC1	ZINC000019078904	568853212	/nfs/dbraw/zinc/85/32/12/568853212.db2.gz	POFFDPFFNWWZCB-IBGZPJMESA-N	0	0	427.508	2.798	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Cl)c1Cl)[C@@H]1CCCO1	ZINC000015894568	568858300	/nfs/dbraw/zinc/85/83/00/568858300.db2.gz	OVKZVYYHRRGHMQ-FHDRUWAJSA-N	0	0	435.354	2.774	40	30		IFEBRN
COc1ccc(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)cc1OC	ZINC000028632029	568864556	/nfs/dbraw/zinc/86/45/56/568864556.db2.gz	UHRSMFMDTHOOAX-DJKKODMXSA-N	0	0	431.478	2.957	40	30		IFEBRN
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	ZINC000225643101	568880153	/nfs/dbraw/zinc/88/01/53/568880153.db2.gz	PSRYSTLDYZTJBC-CKEIUWERSA-N	0	0	432.336	2.812	40	30		IFEBRN
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)cc(OC)c3OCC#N)C2=O)o1	ZINC000108089605	569252324	/nfs/dbraw/zinc/25/23/24/569252324.db2.gz	JWGMDDQWFBOFSK-ZSOIEALJSA-N	0	0	445.815	2.723	40	30		IFEBRN
Cn1c2cc(/C=C3\SC(=O)N(Cc4ccccc4C#N)C3=O)c([N+](=O)[O-])cc2n(C)c1=O	ZINC000408529748	569286230	/nfs/dbraw/zinc/28/62/30/569286230.db2.gz	JEQPAHWCZSSYKD-LSCVHKIXSA-N	0	0	449.448	2.893	40	30		IFEBRN
CCOC(=O)c1c(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)sc2c1CCCC2	ZINC000408599476	569286526	/nfs/dbraw/zinc/28/65/26/569286526.db2.gz	HSZKJXVYEAJRQK-UHFFFAOYSA-N	0	0	443.525	2.931	40	30		IFEBRN
COCc1c(Br)c(C)n(CC(=O)Nc2ccc(NC(C)=O)cc2)c(=O)c1C#N	ZINC000009235092	569294708	/nfs/dbraw/zinc/29/47/08/569294708.db2.gz	QSPJLJPLSJLVBE-UHFFFAOYSA-N	0	0	447.289	2.534	40	30		IFEBRN
Cc1ccc(-n2c(=O)/c(=C/c3ccc(Cl)cc3)s/c2=C(/C#N)C(=O)N2CCCC2)cc1	ZINC000096400390	569400267	/nfs/dbraw/zinc/40/02/67/569400267.db2.gz	KRBFLOUBDMLPPH-MTOSODPESA-N	0	0	449.963	2.986	40	30		IFEBRN
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1	ZINC000218162169	569456583	/nfs/dbraw/zinc/45/65/83/569456583.db2.gz	WIRKZMYCOSNRFC-DXIQSLLYSA-N	0	0	445.493	2.817	40	30		IFEBRN
N#Cc1ccc(C(=O)Nc2ccc3n(c2=O)C[C@H]2C[C@@H]3CN(C(=O)c3ccccn3)C2)cc1	ZINC000005413306	291349150	/nfs/dbraw/zinc/34/91/50/291349150.db2.gz	ZJOMTZROJMLPSR-PKOBYXMFSA-N	0	0	439.475	2.627	40	30	biogenic,in-vitro	IFEBRN
N#Cc1ccc(C(=O)Nc2ccc([C@@H](O)[C@H]3COCC(=O)N3Cc3ccccn3)cc2)cc1	ZINC000067896723	291349170	/nfs/dbraw/zinc/34/91/70/291349170.db2.gz	QYFLKOPDDTYPDR-ISKFKSNPSA-N	0	0	442.475	2.667	40	30	biogenic,in-vitro	IFEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1ccccc1F	ZINC000013507020	518731955	/nfs/dbraw/zinc/73/19/55/518731955.db2.gz	DCELHIQNWQDETP-OAQYLSRUSA-N	0	0	427.476	2.963	40	30		IFEBRN
C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1	ZINC000222958475	518923712	/nfs/dbraw/zinc/92/37/12/518923712.db2.gz	IBXSNKMBZGKMJU-KRWDZBQOSA-N	0	0	426.513	2.974	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccc(C)cc2)C1	ZINC000064787877	518941428	/nfs/dbraw/zinc/94/14/28/518941428.db2.gz	RKRLFMGYYBYZSX-GOSISDBHSA-N	0	0	441.553	2.950	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(CS(=O)(=O)N2CCCC2)cc1	ZINC000044902900	518942086	/nfs/dbraw/zinc/94/20/86/518942086.db2.gz	RZAPZGNFDCBXSW-UHFFFAOYSA-N	0	0	427.526	2.780	40	30		IFEBRN
C=CCn1c2cc(C)oc2c2cnn(CC(=O)NCc3nc4ccccc4n3C)c(=O)c21	ZINC000019125951	519261396	/nfs/dbraw/zinc/26/13/96/519261396.db2.gz	KPIMQIZIGSXJMG-UHFFFAOYSA-N	0	0	430.468	2.642	40	30		IFEBRN
CCCCCCCCCCSC[C@@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O	ZINC000059364635	520024380	/nfs/dbraw/zinc/02/43/80/520024380.db2.gz	DEXMFKROHRYHOD-WFTPILKQSA-N	0	0	425.595	2.736	40	30		IFEBRN
CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(OC)cc1OC	ZINC000013134592	520210741	/nfs/dbraw/zinc/21/07/41/520210741.db2.gz	KPFOURJEYWRNJG-DOQLONCLSA-N	0	0	426.498	2.841	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(O)c1	ZINC000013082603	520501572	/nfs/dbraw/zinc/50/15/72/520501572.db2.gz	RMTIAZBHHSEAFY-RDBACFOTSA-N	0	0	429.469	2.577	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000035401995	520501769	/nfs/dbraw/zinc/50/17/69/520501769.db2.gz	RVMZVLGNRJHSPE-CCMJGWDWSA-N	0	0	443.496	2.967	40	30		IFEBRN
CCOc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)cc1	ZINC000012558753	520854100	/nfs/dbraw/zinc/85/41/00/520854100.db2.gz	DFDPVYKELQFTBL-ZMOGYAJESA-N	0	0	432.484	2.625	40	30		IFEBRN
CC(=O)N[C@@H](Cc1cccc(F)c1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	ZINC000013565733	534567997	/nfs/dbraw/zinc/56/79/97/534567997.db2.gz	QPFKYKIXMWEHAC-QFIPXVFZSA-N	0	0	437.519	2.542	40	30		IFEBRN
COc1ccc(/C(C)=N/N=C2/NC(=O)C[C@@H](C(=O)Nc3cccc([N+](=O)[O-])c3)S2)cc1	ZINC000013423970	523360865	/nfs/dbraw/zinc/36/08/65/523360865.db2.gz	SLVTXCSQAKMUIJ-FZJZADEZSA-N	0	0	441.469	2.944	40	30		IFEBRN
CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(Cl)cc2)CC1	ZINC000036265317	523914616	/nfs/dbraw/zinc/91/46/16/523914616.db2.gz	ZNSMTHMAVVFDIR-DEDYPNTBSA-N	0	0	437.909	2.630	40	30		IFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc2c(c1)OCO2	ZINC000004789121	523943687	/nfs/dbraw/zinc/94/36/87/523943687.db2.gz	KZWIGPYSXCKUMT-LIUKBUMOSA-N	0	0	441.480	2.980	40	30		IFEBRN
Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)c1	ZINC000032507331	524336651	/nfs/dbraw/zinc/33/66/51/524336651.db2.gz	NVQILFMQKYHFOF-RRQHQGNBSA-N	0	0	432.542	2.974	40	30		IFEBRN
Cc1cc(C)c2cc(C#N)c(NCCNC(=S)NCCCN3CCOCC3)nc2c1	ZINC000013598939	524349972	/nfs/dbraw/zinc/34/99/72/524349972.db2.gz	LCIWKSUKWJOVSC-UHFFFAOYSA-N	0	0	426.590	2.733	40	30		IFEBRN
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)c1	ZINC000226050379	524874231	/nfs/dbraw/zinc/87/42/31/524874231.db2.gz	HTTLOJJPCVBAQK-QGZVFWFLSA-N	0	0	443.525	2.809	40	30		IFEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	ZINC000101314632	524917176	/nfs/dbraw/zinc/91/71/76/524917176.db2.gz	VBQQNEUSINWYCT-QNWGQDPCSA-N	0	0	434.514	2.815	40	30		IFEBRN
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(/N=N/c2ccccc2)cc1	ZINC000095857966	525228357	/nfs/dbraw/zinc/22/83/57/525228357.db2.gz	WNJYIBMKWBJCBD-FMQUCBEESA-N	0	0	441.531	2.861	40	30		IFEBRN
COc1ccc([C@H]2CC(=NO)C[C@H](c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1	ZINC000012420585	525395853	/nfs/dbraw/zinc/39/58/53/525395853.db2.gz	CZSBFAKQNQVHNY-RTBURBONSA-N	0	0	437.452	2.548	40	30		IFEBRN
COc1ccc([C@H]2CC(=NO)C[C@@H](c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1	ZINC000012420583	525396681	/nfs/dbraw/zinc/39/66/81/525396681.db2.gz	CZSBFAKQNQVHNY-KDURUIRLSA-N	0	0	437.452	2.548	40	30		IFEBRN
COc1cccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000032507260	526137857	/nfs/dbraw/zinc/13/78/57/526137857.db2.gz	KBGAMNOFRCXAQC-QSDHIIRHSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1cccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000032507256	526138632	/nfs/dbraw/zinc/13/86/32/526138632.db2.gz	NSXUCMBHVCQSDA-QSDHIIRHSA-N	0	0	430.551	2.848	40	30		IFEBRN
C=CCn1c(CNC(=O)c2ccc(OC)cc2)nnc1SCC(=O)NC1CCCCC1	ZINC000034761781	555508518	/nfs/dbraw/zinc/50/85/18/555508518.db2.gz	JNFRTKKHHLAGSK-UHFFFAOYSA-N	0	0	443.573	2.944	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C(=O)OC)cc1	ZINC000000816133	555562557	/nfs/dbraw/zinc/56/25/57/555562557.db2.gz	GZSFKJPQRLRXNY-LWLIDHTLSA-N	0	0	441.480	2.649	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1OC	ZINC000003631506	555941804	/nfs/dbraw/zinc/94/18/04/555941804.db2.gz	FWSHVILWFZJKJE-CCMJGWDWSA-N	0	0	443.496	2.880	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)c(OCC)c1	ZINC000006195986	556080173	/nfs/dbraw/zinc/08/01/73/556080173.db2.gz	COIRAZHAZULBNA-OACQNMCBSA-N	0	0	443.496	2.967	40	30		IFEBRN
O=[N+]([O-])c1cccc(CN=Nc2nc(Nc3ccc(F)cc3)nc(N3CCOCC3)n2)c1	ZINC000408721581	556147563	/nfs/dbraw/zinc/14/75/63/556147563.db2.gz	VDGJOPPWGMTGFO-LPYMAVHISA-N	0	0	438.423	2.945	40	30		IFEBRN
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccc([N+](=O)[O-])c4)c(=O)n32)cc1	ZINC000408730418	556181640	/nfs/dbraw/zinc/18/16/40/556181640.db2.gz	QSPQXUMSLHYKRV-SRKIZSPNSA-N	0	0	449.488	2.741	40	30		IFEBRN
COc1cccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000032507258	556539527	/nfs/dbraw/zinc/53/95/27/556539527.db2.gz	KBGAMNOFRCXAQC-NJOYMBDGSA-N	0	0	430.551	2.848	40	30		IFEBRN
Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)c1	ZINC000032508223	556539809	/nfs/dbraw/zinc/53/98/09/556539809.db2.gz	UISZMLCDGRMCAW-JETITXFFSA-N	0	0	444.534	2.568	40	30		IFEBRN
Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)cc1	ZINC000032508225	556539815	/nfs/dbraw/zinc/53/98/15/556539815.db2.gz	NSZLPGPVBQJRRQ-VAYKLRKYSA-N	0	0	444.534	2.568	40	30		IFEBRN
Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc3c(c2)OCO3)c1	ZINC000032508221	556539853	/nfs/dbraw/zinc/53/98/53/556539853.db2.gz	UISZMLCDGRMCAW-VAYKLRKYSA-N	0	0	444.534	2.568	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(N(C)C)cc1	ZINC000033936362	556569705	/nfs/dbraw/zinc/56/97/05/556569705.db2.gz	CNLXETIZSUIMJV-ORPRQENYSA-N	0	0	426.513	2.929	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1OC	ZINC000033936333	556569737	/nfs/dbraw/zinc/56/97/37/556569737.db2.gz	AOGIKVKQUUQERL-JLBUNGTFSA-N	0	0	443.496	2.880	40	30		IFEBRN
CCOc1ccc(NC(=O)C(NNC(C)(C)C)=C2C(=O)Nc3ccccc3[S@@]2=O)cc1	ZINC000017216103	556673727	/nfs/dbraw/zinc/67/37/27/556673727.db2.gz	ORMFPHAIBARLKU-NUQFDRMSSA-N	0	0	442.541	2.896	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)s1	ZINC000225800652	556683128	/nfs/dbraw/zinc/68/31/28/556683128.db2.gz	OJRYEKJIGXJAOI-JTQLQIEISA-N	0	0	443.532	2.518	40	30		IFEBRN
C=CCOc1cc(Br)c(C=C2C(=O)NC(=S)N(C)C2=O)cc1OCC	ZINC000408916695	556890456	/nfs/dbraw/zinc/89/04/56/556890456.db2.gz	GGMSHRNTEWGEOA-YRNVUSSQSA-N	0	0	425.304	2.669	40	30		IFEBRN
CCOc1ccc(N=C2NC(=O)/C(=C\c3ccc(OCC(N)=O)c(OC)c3)S2)cc1	ZINC000408949959	556897750	/nfs/dbraw/zinc/89/77/50/556897750.db2.gz	CTFJUVBLIDEBSG-WOJGMQOQSA-N	0	0	427.482	2.850	40	30		IFEBRN
C=CCN1C(=O)/C(=C/c2cn(CC(=O)N3CCOCC3)c3ccccc23)SC1=S	ZINC000408960787	556899527	/nfs/dbraw/zinc/89/95/27/556899527.db2.gz	IYMXCFBNAOAIQD-PDGQHHTCSA-N	0	0	427.551	2.887	40	30		IFEBRN
CCOC(=O)COc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1	ZINC000409091448	556951778	/nfs/dbraw/zinc/95/17/78/556951778.db2.gz	QQRQWBDKVOVIMX-PTNGSMBKSA-N	0	0	433.482	2.586	40	30		IFEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCc3ccco3)C2=O)cc1OC	ZINC000409207861	556996950	/nfs/dbraw/zinc/99/69/50/556996950.db2.gz	BNQPSXOTPRMRBH-WQRHYEAKSA-N	0	0	426.450	2.653	40	30		IFEBRN
C#CCOc1ccc(Br)cc1/C=C1\SC(=S)N(CC(=O)OC)C1=O	ZINC000409209404	557001729	/nfs/dbraw/zinc/00/17/29/557001729.db2.gz	GSCXDUNPXQELTM-JYRVWZFOSA-N	0	0	426.313	2.835	40	30		IFEBRN
COC(=O)CN1C(=O)/C(=C/c2cc(Br)ccc2OCC#N)SC1=S	ZINC000409203241	557002152	/nfs/dbraw/zinc/00/21/52/557002152.db2.gz	WDKVDXMMSMYMLV-GHXNOFRVSA-N	0	0	427.301	2.726	40	30		IFEBRN
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1Cl	ZINC000409214102	557008633	/nfs/dbraw/zinc/00/86/33/557008633.db2.gz	VXYLODIDBNFGSS-ZROIWOOFSA-N	0	0	443.308	2.804	40	30		IFEBRN
C#CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1OCC	ZINC000409243854	557033383	/nfs/dbraw/zinc/03/33/83/557033383.db2.gz	VHURBTKQZOXVAV-QGOAFFKASA-N	0	0	449.463	2.637	40	30		IFEBRN
C#CCOc1c(I)cc(C=C2SC(=S)NC2=O)cc1OC	ZINC000409339814	557067501	/nfs/dbraw/zinc/06/75/01/557067501.db2.gz	YWRWVNWFVIKMJU-XFFZJAGNSA-N	0	0	431.276	2.801	40	30		IFEBRN
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)cc1OCC#N	ZINC000409353908	557080572	/nfs/dbraw/zinc/08/05/72/557080572.db2.gz	UNXSLKJHUBVVAW-UHFFFAOYSA-N	0	0	429.230	2.658	40	30		IFEBRN
C#CCOc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1OC	ZINC000409353465	557080575	/nfs/dbraw/zinc/08/05/75/557080575.db2.gz	LMBFZNKMRULXCP-UHFFFAOYSA-N	0	0	428.242	2.767	40	30		IFEBRN
COC(=O)[C@H](C)Oc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409361606	557082467	/nfs/dbraw/zinc/08/24/67/557082467.db2.gz	DISRKYRDRQELQT-NSHDSACASA-N	0	0	446.257	2.687	40	30		IFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@]12c1ccccc1N(C)C2=O	ZINC000009926780	557194193	/nfs/dbraw/zinc/19/41/93/557194193.db2.gz	RUEFHJCUDIVAIA-RZFZLAGVSA-N	0	0	434.448	2.658	40	30		IFEBRN
Cc1nc(Nc2nc(C(=O)NC3CCOCC3)cs2)cc(C2CCN(CC#N)CC2)n1	ZINC000585293563	557231981	/nfs/dbraw/zinc/23/19/81/557231981.db2.gz	IXJVPOYMGORLNL-UHFFFAOYSA-N	0	0	441.561	2.597	40	30		IFEBRN
CCc1nc(CNC(=O)c2csc(Nc3cccc([C@@H]4CCCN4CC#N)n3)n2)no1	ZINC000585295005	557270155	/nfs/dbraw/zinc/27/01/55/557270155.db2.gz	XXGSMUUVIVNZEU-HNNXBMFYSA-N	0	0	438.517	2.818	40	30		IFEBRN
Cc1nc(Nc2nc(C(=O)N3CC(F)(F)C3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	ZINC000585295079	557276436	/nfs/dbraw/zinc/27/64/36/557276436.db2.gz	ZFDIUDPPIGJCAV-CYBMUJFWSA-N	0	0	433.488	2.779	40	30		IFEBRN
COc1ccc(N2/C(=N\C(=O)c3cccc([N+](=O)[O-])c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000100891945	557277945	/nfs/dbraw/zinc/27/79/45/557277945.db2.gz	FOARISQLKNSGLW-YTLYVFJMSA-N	0	0	447.494	2.519	40	30		IFEBRN
COc1ccc(CCN2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302603	557286614	/nfs/dbraw/zinc/28/66/14/557286614.db2.gz	VYVDTADAMCBDTN-SBONIWPVSA-N	0	0	444.578	2.577	40	30		IFEBRN
COc1cc(OC)c(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101310232	557288409	/nfs/dbraw/zinc/28/84/09/557288409.db2.gz	GPZILJXGZXXNNX-BHUPGPESSA-N	0	0	432.951	2.615	40	30		IFEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	ZINC000101311072	557288545	/nfs/dbraw/zinc/28/85/45/557288545.db2.gz	ZYXNUOOAIYOQDR-VDJZKRNCSA-N	0	0	442.868	2.607	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C	ZINC000101312150	557288856	/nfs/dbraw/zinc/28/88/56/557288856.db2.gz	VBXNZEMTYJFRBR-FGRRUMEVSA-N	0	0	430.551	2.848	40	30		IFEBRN
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1OC	ZINC000101312778	557289277	/nfs/dbraw/zinc/28/92/77/557289277.db2.gz	PTGFAGSNFNYCJZ-QNFDFVDRSA-N	0	0	426.560	2.741	40	30		IFEBRN
O=C(CCC1CCCC1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000101317972	557290914	/nfs/dbraw/zinc/29/09/14/557290914.db2.gz	VGBGGHOZOIXJBL-VGHMCYQWSA-N	0	0	436.555	2.987	40	30		IFEBRN
N#Cc1ccccc1NC(=O)/C(=N/N)[C@@H](C(=O)c1ccncc1)[C@H]1OC(=O)c2ccccc21	ZINC000104291041	557324221	/nfs/dbraw/zinc/32/42/21/557324221.db2.gz	IJLCEOMLHZLXON-LYFHNYIKSA-N	0	0	439.431	2.617	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)[C@H]1CCCO1	ZINC000105348645	557331181	/nfs/dbraw/zinc/33/11/81/557331181.db2.gz	WNIARNRLBVSFSA-JGPPNWPKSA-N	0	0	435.354	2.774	40	30		IFEBRN
Cc1ccc(S(=O)(=O)CCOCCOCCOS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000013633204	557383831	/nfs/dbraw/zinc/38/38/31/557383831.db2.gz	OPFLOFGFHOOMEI-UHFFFAOYSA-N	0	0	442.555	2.516	40	30		IFEBRN
O=C(N[C@H](Cc1c[nH]c2ccccc12)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	ZINC000103686052	557440238	/nfs/dbraw/zinc/44/02/38/557440238.db2.gz	PLMKYGHASWACNG-LJQANCHMSA-N	0	0	435.436	2.613	40	30		IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1F	ZINC000101316394	557456452	/nfs/dbraw/zinc/45/64/52/557456452.db2.gz	LBNHQZSYZAQARQ-JLBUNGTFSA-N	0	0	431.460	2.628	40	30		IFEBRN
C/C=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	ZINC000118921244	557494526	/nfs/dbraw/zinc/49/45/26/557494526.db2.gz	GLHQLZDGJTWNGA-QXYLHVFISA-N	0	0	430.541	2.909	40	30		IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)cc1	ZINC000004454151	557536150	/nfs/dbraw/zinc/53/61/50/557536150.db2.gz	WQTXBCXWLFPVDC-ADLFWFRXSA-N	0	0	427.497	2.798	40	30		IFEBRN
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)c1	ZINC000260710485	557851152	/nfs/dbraw/zinc/85/11/52/557851152.db2.gz	HTTLOJJPCVBAQK-KRWDZBQOSA-N	0	0	443.525	2.809	40	30		IFEBRN
C=CCN1CCN(C(=O)[C@H]2CCC(=O)N2)C[C@@H](Cc2cccc(-c3ccc(F)cc3)c2)C1=O	ZINC000019015374	568852829	/nfs/dbraw/zinc/85/28/29/568852829.db2.gz	ROJVSEUBOFZFRV-FYYLOGMGSA-N	0	0	449.526	2.787	40	30		IFEBRN
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2c[nH]nc2C)C1	ZINC000019582378	568854709	/nfs/dbraw/zinc/85/47/09/568854709.db2.gz	FPCFNMKFCXSJFE-VWLOTQADSA-N	0	0	444.539	2.942	40	30		IFEBRN
COc1ccccc1N1/C(=N/C(=O)[C@@H](C)Oc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000015894487	568858268	/nfs/dbraw/zinc/85/82/68/568858268.db2.gz	QRDZHQQUWCPLNL-AFPLUHCHSA-N	0	0	446.550	2.764	40	30		IFEBRN
COc1ccc(N2/C(=N/C(=O)[C@@H](C)Oc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000015890563	568858291	/nfs/dbraw/zinc/85/82/91/568858291.db2.gz	JOUVMXMFQXLNKZ-KQEQJCLBSA-N	0	0	446.550	2.764	40	30		IFEBRN
COc1ccc(N2/C(=N/C(=O)[C@@H](C)Oc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000015890565	568858358	/nfs/dbraw/zinc/85/83/58/568858358.db2.gz	JOUVMXMFQXLNKZ-OBNYPDDZSA-N	0	0	446.550	2.764	40	30		IFEBRN
C=CCOc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCN(C)CC3)cc2)c1	ZINC000216886077	568858936	/nfs/dbraw/zinc/85/89/36/568858936.db2.gz	PSYJCRZNTHGJAQ-UHFFFAOYSA-N	0	0	429.542	2.581	40	30		IFEBRN
C=CCN(c1ccc(C(=O)NCc2nc(-c3cccc(OC)c3)no2)cc1)S(C)(=O)=O	ZINC000218393490	568883767	/nfs/dbraw/zinc/88/37/67/568883767.db2.gz	SAXFYPKFEPSJOM-UHFFFAOYSA-N	0	0	442.497	2.627	40	30		IFEBRN
C=CCN(c1ccc(C(=O)N(C)Cc2nc(-c3ccccc3)no2)cc1)S(C)(=O)=O	ZINC000218394030	568883974	/nfs/dbraw/zinc/88/39/74/568883974.db2.gz	CRFAOKZLJVZTGE-UHFFFAOYSA-N	0	0	426.498	2.961	40	30		IFEBRN
Cc1ccc(NN=C(C#N)c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1	ZINC000034781944	568896259	/nfs/dbraw/zinc/89/62/59/568896259.db2.gz	QIWXILBIUNVQML-ULJHMMPZSA-N	0	0	441.538	2.965	40	30		IFEBRN
C#CCO[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@H]21	ZINC000245189455	569205053	/nfs/dbraw/zinc/20/50/53/569205053.db2.gz	JLVHOQREPCMLLM-GDHSZCHUSA-N	0	0	437.492	2.565	40	30		IFEBRN
C=CCOc1c(OC)cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	ZINC000108083071	569252315	/nfs/dbraw/zinc/25/23/15/569252315.db2.gz	VOIUWMWLPNPALG-DHDCSXOGSA-N	0	0	442.424	2.741	40	30		IFEBRN
CCNC(=S)N/N=C/c1cc(OCC)c(OCC(=O)OCC)cc1Br	ZINC000033375263	569261757	/nfs/dbraw/zinc/26/17/57/569261757.db2.gz	WQRDKNUDKNYTRJ-DJKKODMXSA-N	0	0	432.340	2.608	40	30		IFEBRN
CC(=O)C1=C(C)N=c2sc(=Cc3ccccc3O)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	ZINC000033490543	569261785	/nfs/dbraw/zinc/26/17/85/569261785.db2.gz	NFWBVJSFXFONMS-IMEWXKHHSA-N	0	0	433.533	2.596	40	30		IFEBRN
Cc1ccc(S(=O)(=O)OCCOCCOCCOCCOCc2ccccc2)cc1	ZINC000147110273	569262657	/nfs/dbraw/zinc/26/26/57/569262657.db2.gz	VDKAUDYAZGYGDM-UHFFFAOYSA-N	0	0	438.542	2.967	40	30		IFEBRN
Cc1cc(I)cc(C)c1NC(=O)CSc1ncc(C#N)c(N)n1	ZINC000408599100	569286557	/nfs/dbraw/zinc/28/65/57/569286557.db2.gz	DVFPTPMBGXXDOR-UHFFFAOYSA-N	0	0	439.282	2.713	40	30		IFEBRN
NC(=S)C(=NNc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)N1CCOCC1	ZINC000008694656	569290054	/nfs/dbraw/zinc/29/00/54/569290054.db2.gz	NZUXUZJOVNHZEV-BHGWPJFGSA-N	0	0	428.358	2.637	40	30		IFEBRN
Cn1c2ccccc2s/c1=N/C(=O)C1CCN(S(=O)(=O)c2ccc(C#N)cc2)CC1	ZINC000008779869	569290422	/nfs/dbraw/zinc/29/04/22/569290422.db2.gz	KZTXBCTVBTZDKB-XTQSDGFTSA-N	0	0	440.550	2.640	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000009449495	569296434	/nfs/dbraw/zinc/29/64/34/569296434.db2.gz	PYRYQNICPQAOSV-ZMXPYHLOSA-N	0	0	434.514	2.895	40	30		IFEBRN
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1OC	ZINC000009856105	569298351	/nfs/dbraw/zinc/29/83/51/569298351.db2.gz	UQFMJARXDNISKM-UHFFFAOYSA-N	0	0	429.498	2.615	40	30		IFEBRN
COC(=O)c1ccc(S(=O)(=O)NCCNc2nc3c(C)c(C)ccc3cc2C#N)cc1	ZINC000020151374	569336227	/nfs/dbraw/zinc/33/62/27/569336227.db2.gz	VDKPGHCXCGIYCD-UHFFFAOYSA-N	0	0	438.509	2.900	40	30		IFEBRN
CC(C)(C)OC(=O)N[C@]1(C=O)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1	ZINC000218162442	569456538	/nfs/dbraw/zinc/45/65/38/569456538.db2.gz	WIRKZMYCOSNRFC-CNNODRBYSA-N	0	0	445.493	2.817	40	30		IFEBRN
CS(=O)(=O)c1ccc(CN2C[C@@H](F)[C@@H](OCc3nc4cc(C#N)ccc4[nH]3)C2)cc1	ZINC000096112291	291347977	/nfs/dbraw/zinc/34/79/77/291347977.db2.gz	NQDPVMRYVIHEIT-XLIONFOSSA-N	0	0	428.489	2.577	40	30	biogenic,in-vitro	IFEBRN
C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNS(=O)(=O)c2cccc(C#N)c2)C=C1C	ZINC000030881383	518277142	/nfs/dbraw/zinc/27/71/42/518277142.db2.gz	AQJOGJRZNOVBIF-ONTIZHBOSA-N	0	0	427.570	2.831	40	30	biogenic,in-vitro	IFEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1ccc(F)cc1	ZINC000013506616	518732685	/nfs/dbraw/zinc/73/26/85/518732685.db2.gz	OASGTEXGOOMUSD-NRFANRHFSA-N	0	0	427.476	2.963	40	30		IFEBRN
C=CCN1C(=O)[C@H](CC(=O)Nc2ccccc2)S/C1=N/S(=O)(=O)c1cccs1	ZINC000100973096	518846200	/nfs/dbraw/zinc/84/62/00/518846200.db2.gz	CIWYERJYYMQTGW-AOMYARPXSA-N	0	0	435.552	2.952	40	30		IFEBRN
C=CCNC(=O)CSc1nnc(-c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)o1	ZINC000012645490	518897403	/nfs/dbraw/zinc/89/74/03/518897403.db2.gz	QCYYYIFPUXKDMS-UHFFFAOYSA-N	0	0	436.559	2.552	40	30		IFEBRN
C=CCNC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(/C=C/c4ccc(OC)cc4)cc3C(=O)N2C1	ZINC000008297005	518910996	/nfs/dbraw/zinc/91/09/96/518910996.db2.gz	RIVZMHALMLBOGB-NQQCORKOSA-N	0	0	446.507	2.886	40	30	biogenic,in-vitro	IFEBRN
C=CCSc1nnc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)s1	ZINC000223504732	519084839	/nfs/dbraw/zinc/08/48/39/519084839.db2.gz	GONVUIVPIBWMKW-UHFFFAOYSA-N	0	0	428.561	2.538	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3cccs3)C2)s1	ZINC000021582246	519089395	/nfs/dbraw/zinc/08/93/95/519089395.db2.gz	LNOZBBIWPVOFHD-LLVKDONJSA-N	0	0	430.602	2.917	40	30		IFEBRN
C=CCn1c2nc(-c3cccc(F)c3)nc(C(N)=O)c2n(CC(=O)c2ccc(C)cc2)c1=O	ZINC000013226976	519270072	/nfs/dbraw/zinc/27/00/72/519270072.db2.gz	OFOOJYOPJIVAOR-UHFFFAOYSA-N	0	0	445.454	2.875	40	30		IFEBRN
CC(=O)O[C@H]1C(=O)C2=C(C(=O)[C@]13C[C@@H]3C)[C@H](OC(C)=O)[C@@H](O)[C@H]1C(C)(C)CCC[C@]21C	ZINC000068601882	519757949	/nfs/dbraw/zinc/75/79/49/519757949.db2.gz	LYZWFHSKOKHRBC-ZHPURNOWSA-N	0	0	432.513	2.532	40	30		IFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000033834390	520208844	/nfs/dbraw/zinc/20/88/44/520208844.db2.gz	HINJDGKTYIISTG-CCMJGWDWSA-N	0	0	443.496	2.967	40	30		IFEBRN
CC(=O)N[C@H](Cc1ccc(F)cc1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	ZINC000013565716	534646145	/nfs/dbraw/zinc/64/61/45/534646145.db2.gz	UEZGXXLSZUVGKH-JOCHJYFZSA-N	0	0	437.519	2.542	40	30		IFEBRN
COc1cc(OC)c(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101310238	522796651	/nfs/dbraw/zinc/79/66/51/522796651.db2.gz	GPZILJXGZXXNNX-XJMNHYTNSA-N	0	0	432.951	2.615	40	30		IFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc2c(c1)OCO2	ZINC000004789111	523941636	/nfs/dbraw/zinc/94/16/36/523941636.db2.gz	KZWIGPYSXCKUMT-GCKAQTDUSA-N	0	0	441.480	2.980	40	30		IFEBRN
COc1ccc(CN2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508360	524018968	/nfs/dbraw/zinc/01/89/68/524018968.db2.gz	HEIBDQWIRIQVJE-ANUZPMASSA-N	0	0	444.578	2.843	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C	ZINC000101312153	524377183	/nfs/dbraw/zinc/37/71/83/524377183.db2.gz	VBXNZEMTYJFRBR-CAYDIFKVSA-N	0	0	430.551	2.848	40	30		IFEBRN
Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1C	ZINC000101310671	524531488	/nfs/dbraw/zinc/53/14/88/524531488.db2.gz	BKXYQYVGRQVFFG-QSDHIIRHSA-N	0	0	430.551	2.984	40	30		IFEBRN
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1OC	ZINC000226050528	525029114	/nfs/dbraw/zinc/02/91/14/525029114.db2.gz	LEQVAGXFRIDTBA-QGZVFWFLSA-N	0	0	443.525	2.809	40	30		IFEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@H]4C[C@@H](O[N+](=O)[O-])CC[C@@]43C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000009059046	525352738	/nfs/dbraw/zinc/35/27/38/525352738.db2.gz	RJAUVGPQRJIERL-GXJCMCCISA-N	0	0	433.501	2.999	40	30		IFEBRN
O=[N+]([O-])c1cc(/C=N\NS(=O)(=O)c2ccc3ccccc3c2)ccc1N1CCOCC1	ZINC000035212608	527326807	/nfs/dbraw/zinc/32/68/07/527326807.db2.gz	RCWZHJIBZMYXSU-JCMHNJIXSA-N	0	0	440.481	2.897	40	30		IFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F)C1CC1	ZINC000084521244	527661177	/nfs/dbraw/zinc/66/11/77/527661177.db2.gz	KIDRSQIOMUDHDO-PTTFWAKNSA-N	0	0	433.324	2.600	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1	ZINC000096458302	527662356	/nfs/dbraw/zinc/66/23/56/527662356.db2.gz	WGHIYLJRVSAVDE-ABOIIOPRSA-N	0	0	435.354	2.774	40	30		IFEBRN
C#CCOc1c(Cl)cc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC	ZINC000408566122	555908724	/nfs/dbraw/zinc/90/87/24/555908724.db2.gz	MVLDFRIIYHOXJV-PRPYNDMISA-N	0	0	441.871	2.883	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)c(OCC)c1	ZINC000006196049	556080312	/nfs/dbraw/zinc/08/03/12/556080312.db2.gz	COIRAZHAZULBNA-FOPRYUNUSA-N	0	0	443.496	2.967	40	30		IFEBRN
C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)c1	ZINC000408693281	556093485	/nfs/dbraw/zinc/09/34/85/556093485.db2.gz	MJMJLMCOISNWAU-UHFFFAOYSA-N	0	0	432.498	2.533	40	30		IFEBRN
CC(=O)C1=C(C)N=c2sc(=Cc3ccc(O)cc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	ZINC000408730940	556187195	/nfs/dbraw/zinc/18/71/95/556187195.db2.gz	WSOZUJJWUXCBJA-WVWKGNOCSA-N	0	0	433.533	2.596	40	30		IFEBRN
Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccc(F)cc2)cc1	ZINC000032507336	556539531	/nfs/dbraw/zinc/53/95/31/556539531.db2.gz	MEFQCUWQWROHFF-FZVFMAQTSA-N	0	0	432.542	2.974	40	30		IFEBRN
COc1ccc(CN2C(=NC(=O)Cc3cccc(C)c3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000032508357	556540088	/nfs/dbraw/zinc/54/00/88/556540088.db2.gz	HEIBDQWIRIQVJE-SBONIWPVSA-N	0	0	444.578	2.843	40	30		IFEBRN
N#Cc1ccc(N2C(=O)[C@H]3[C@@H](C2=O)N2CCCN2[C@@H]3c2ccc(Br)cc2)cc1	ZINC000100821419	556593846	/nfs/dbraw/zinc/59/38/46/556593846.db2.gz	CBMAMNOFCPYNPT-QRVBRYPASA-N	0	0	437.297	2.856	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(Cc1ccccc1Cl)S(C)(=O)=O	ZINC000224402932	556623919	/nfs/dbraw/zinc/62/39/19/556623919.db2.gz	ODXFNEGXZFGIHY-UHFFFAOYSA-N	0	0	435.933	2.656	40	30		IFEBRN
CCOC(=O)COc1ccc(CN=Nc2nnc3c(n2)C(=O)c2ccccc2-3)cc1OCC	ZINC000013915014	556662066	/nfs/dbraw/zinc/66/20/66/556662066.db2.gz	AEKVZDYISSSSIJ-WYMPLXKRSA-N	0	0	447.451	2.870	40	30		IFEBRN
CCOc1ccc(NC(=O)C(NNC(C)(C)C)=C2C(=O)Nc3ccccc3[S@@]2=O)cc1	ZINC000017216100	556673720	/nfs/dbraw/zinc/67/37/20/556673720.db2.gz	ORMFPHAIBARLKU-SJMZUPBFSA-N	0	0	442.541	2.896	40	30		IFEBRN
COC(=O)C(=C(NN)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc(Cl)cc2[nH]c1=O	ZINC000018125892	556684505	/nfs/dbraw/zinc/68/45/05/556684505.db2.gz	LNYJQMPOOARILC-BDTAHIOXSA-N	0	0	441.875	2.816	40	30		IFEBRN
O=[N+]([O-])c1cc(Br)c([O-])c(/C=N/c2ccc(N3CC[NH+](CCO)CC3)cc2)c1	ZINC000000910151	556745080	/nfs/dbraw/zinc/74/50/80/556745080.db2.gz	PVLBBISXKWOCSK-FYJGNVAPSA-N	0	0	449.305	2.928	40	30		IFEBRN
COc1ccc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)cc1OC	ZINC000006279751	556830989	/nfs/dbraw/zinc/83/09/89/556830989.db2.gz	KLNBWWLLYKQTOM-HXUWFJFHSA-N	0	0	427.453	2.901	40	30		IFEBRN
NS(=O)(=O)c1ccc(-c2ccc(CN=Nc3ccc([N+](=O)[O-])cc3[N+](=O)[O-])o2)cc1	ZINC000408886912	556879274	/nfs/dbraw/zinc/87/92/74/556879274.db2.gz	MXVIKIAKXOZZJR-VXLYETTFSA-N	0	0	431.386	2.856	40	30		IFEBRN
C=CCN1C(=O)/C(=C/c2ccc(OCC)c(I)c2)C(=O)NC1=S	ZINC000408902563	556885185	/nfs/dbraw/zinc/88/51/85/556885185.db2.gz	KAVMZZSRNAYAEL-DHZHZOJOSA-N	0	0	442.278	2.503	40	30		IFEBRN
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCC(=O)OC)S1	ZINC000409084766	556948372	/nfs/dbraw/zinc/94/83/72/556948372.db2.gz	XNNASQDLLJULCW-PTNGSMBKSA-N	0	0	433.482	2.586	40	30		IFEBRN
C/C=C/C(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@H](O)C[C@@]21C	ZINC000257346803	557008749	/nfs/dbraw/zinc/00/87/49/557008749.db2.gz	RHHFNCUIJAEFFE-VDATZWAYSA-N	0	0	428.525	2.685	40	30		IFEBRN
CN(/N=C1\c2ccccc2N(C)C1=O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000409218022	557012701	/nfs/dbraw/zinc/01/27/01/557012701.db2.gz	CDIYUAGIWCIYLQ-ZXVVBBHZSA-N	0	0	434.548	2.669	40	30		IFEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@H]3CCCO3)C2=O)cc1Cl	ZINC000409218487	557012900	/nfs/dbraw/zinc/01/29/00/557012900.db2.gz	VPDQGOBZICBMFJ-AYCSXLNKSA-N	0	0	434.901	2.684	40	30		IFEBRN
C#CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)c2ccccc21	ZINC000409232123	557023983	/nfs/dbraw/zinc/02/39/83/557023983.db2.gz	NFEPRMIKLBPNCH-CPNJWEJPSA-N	0	0	428.448	2.815	40	30		IFEBRN
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1cccc(OCC(N)=O)c1	ZINC000409304538	557053116	/nfs/dbraw/zinc/05/31/16/557053116.db2.gz	RVTPAPVTDZXAKW-UHFFFAOYSA-N	0	0	443.301	2.858	40	30		IFEBRN
O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(Oc2ccc([N+](=O)[O-])cn2)c([N+](=O)[O-])c1	ZINC000409349722	557077840	/nfs/dbraw/zinc/07/78/40/557077840.db2.gz	QMNTYYYXFCEECE-UHFFFAOYSA-N	0	0	448.351	2.988	40	30		IFEBRN
O=c1[nH]c2ccccc2c(=O)n1N=Cc1cccc([N+](=O)[O-])c1Oc1ccc([N+](=O)[O-])cn1	ZINC000409353665	557080556	/nfs/dbraw/zinc/08/05/56/557080556.db2.gz	PGYKAVXGAKBNEM-UHFFFAOYSA-N	0	0	448.351	2.988	40	30		IFEBRN
CCOC(=O)COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OCC	ZINC000409364753	557083552	/nfs/dbraw/zinc/08/35/52/557083552.db2.gz	YQKSVOFVQQHDKM-UHFFFAOYSA-N	0	0	445.859	2.978	40	30		IFEBRN
CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OCC	ZINC000409364338	557083604	/nfs/dbraw/zinc/08/36/04/557083604.db2.gz	XKBJGEIXHPVPTO-AWEZNQCLSA-N	0	0	425.441	2.713	40	30		IFEBRN
CCOC(=O)COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC	ZINC000409358942	557085659	/nfs/dbraw/zinc/08/56/59/557085659.db2.gz	LRQWZKOKANXPLI-UHFFFAOYSA-N	0	0	431.832	2.588	40	30		IFEBRN
COc1cc(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OC(C)=O	ZINC000409360396	557086519	/nfs/dbraw/zinc/08/65/19/557086519.db2.gz	PPPIXOSJHKZJGN-UHFFFAOYSA-N	0	0	432.230	2.681	40	30		IFEBRN
Cc1cccc(Cn2c(N=NCc3ccccc3Cl)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000096306656	557195993	/nfs/dbraw/zinc/19/59/93/557195993.db2.gz	DOSSVZMVJWGBME-WYMPLXKRSA-N	0	0	436.903	2.890	40	30		IFEBRN
Cn1c2nc(N=NCc3ccc(Cl)cc3)n(Cc3ccccc3F)c2c(=O)n(C)c1=O	ZINC000096306638	557196008	/nfs/dbraw/zinc/19/60/08/557196008.db2.gz	JMDUCDQWUGTUDB-BHGWPJFGSA-N	0	0	440.866	2.721	40	30		IFEBRN
Cc1cc(Nc2nc(C(=O)NC3CCOCC3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	ZINC000585294147	557233898	/nfs/dbraw/zinc/23/38/98/557233898.db2.gz	OTHSZWULFJDIHB-OAHLLOKOSA-N	0	0	441.561	2.597	40	30		IFEBRN
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)N4CCC(O)CC4)cs3)n2)C1	ZINC000585294600	557240285	/nfs/dbraw/zinc/24/02/85/557240285.db2.gz	SEKAMTOGNSZUQZ-OAHLLOKOSA-N	0	0	426.546	2.582	40	30		IFEBRN
O=S(=O)(N(c1c(F)c(F)c(F)c(F)c1F)S(=O)(=O)C(F)(F)F)C(F)(F)F	ZINC000100542104	557264029	/nfs/dbraw/zinc/26/40/29/557264029.db2.gz	JVSVJMOBVLGMLU-UHFFFAOYSA-N	0	0	447.203	2.888	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)cc1	ZINC000101305856	557287080	/nfs/dbraw/zinc/28/70/80/557287080.db2.gz	OUGHJTGHPSRKOV-CAYDIFKVSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312585	557289245	/nfs/dbraw/zinc/28/92/45/557289245.db2.gz	FGGBSRYTZIGAFZ-MJJLBULHSA-N	0	0	432.523	2.619	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1	ZINC000101314790	557289775	/nfs/dbraw/zinc/28/97/75/557289775.db2.gz	MHZPBXWDHRMOJO-DGJSXLQFSA-N	0	0	448.541	2.987	40	30		IFEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318341	557291212	/nfs/dbraw/zinc/29/12/12/557291212.db2.gz	YMKSPBJHXBDBJS-NJOYMBDGSA-N	0	0	430.551	2.535	40	30		IFEBRN
CCCCCCCCCC[S@@](=O)C[C@@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O	ZINC000104190832	557321924	/nfs/dbraw/zinc/32/19/24/557321924.db2.gz	WEIMMLJFQRUMOU-JOHZQXCKSA-N	0	0	441.594	2.576	40	30		IFEBRN
CCOc1ccc(NC(=O)C(NNC(C)(C)C)=C2C(=O)Nc3ccccc3[S@@]2=O)cc1	ZINC000104297181	557324494	/nfs/dbraw/zinc/32/44/94/557324494.db2.gz	ORMFPHAIBARLKU-PCJWABTASA-N	0	0	442.541	2.896	40	30		IFEBRN
COc1c2c(cc([C@H]3c4ccc(O)cc4Oc4nc(N)c(C#N)c(N)c43)c1OC)OCO2	ZINC000085409453	557345994	/nfs/dbraw/zinc/34/59/94/557345994.db2.gz	YRCYRHKVUCZTMQ-OAHLLOKOSA-N	0	0	434.408	2.855	40	30		IFEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@@H]4C[C@@H](O[N+](=O)[O-])CC[C@@]43C=O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118921738	557494538	/nfs/dbraw/zinc/49/45/38/557494538.db2.gz	RJAUVGPQRJIERL-CRKISCSPSA-N	0	0	433.501	2.999	40	30		IFEBRN
C=CCNC(=O)CN(c1ccccc1)S(=O)(=O)c1cc(Br)ccc1OC	ZINC000059490168	557826308	/nfs/dbraw/zinc/82/63/08/557826308.db2.gz	UXTCPVPJTBWWDL-UHFFFAOYSA-N	0	0	439.331	2.955	40	30		IFEBRN
COc1cc(C(=O)Nc2sc(C(=O)N3CCOCC3)c(C)c2C#N)cc(OC)c1OC	ZINC000039708650	563099295	/nfs/dbraw/zinc/09/92/95/563099295.db2.gz	RFEALDNKUDGETD-UHFFFAOYSA-N	0	0	445.497	2.679	40	30		IFEBRN
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)cc1OC	ZINC000222572158	568653405	/nfs/dbraw/zinc/65/34/05/568653405.db2.gz	KINQMDLJMCIJQV-MRXNPFEDSA-N	0	0	429.498	2.615	40	30		IFEBRN
C=CCN1CCN(c2ncc(-c3cc(C)no3)c(-c3ccc(N4CCOCC4)nc3)n2)CC1	ZINC000019123990	568853526	/nfs/dbraw/zinc/85/35/26/568853526.db2.gz	MVMFDSFQMOGINH-UHFFFAOYSA-N	0	0	447.543	2.647	40	30		IFEBRN
NC(=O)c1cncc(C#CC2(NC(=O)Cc3ccc4c(c3)OCCCO4)CCCCC2)c1	ZINC000019345721	568854071	/nfs/dbraw/zinc/85/40/71/568854071.db2.gz	IEUAQYZTPVUDSR-UHFFFAOYSA-N	0	0	433.508	2.755	40	30		IFEBRN
C=CCN1CCN(C(=O)c2nc[nH]n2)C[C@H](Cc2ccc(-c3ccc(OC)cc3)cc2)C1=O	ZINC000019558294	568854627	/nfs/dbraw/zinc/85/46/27/568854627.db2.gz	WDASXTIGFXGXLU-NRFANRHFSA-N	0	0	445.523	2.810	40	30		IFEBRN
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cncnc2)CCCN(C(=O)c2c[nH]nc2C)C1	ZINC000019582380	568854659	/nfs/dbraw/zinc/85/46/59/568854659.db2.gz	FPCFNMKFCXSJFE-RUZDIDTESA-N	0	0	444.539	2.942	40	30		IFEBRN
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2c[nH]nc2C)C1	ZINC000019582285	568854706	/nfs/dbraw/zinc/85/47/06/568854706.db2.gz	VMKAQKPWXZQYGO-RUZDIDTESA-N	0	0	427.508	2.605	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1Cl)[C@@H]1CCCO1	ZINC000015894518	568858249	/nfs/dbraw/zinc/85/82/49/568858249.db2.gz	WNIARNRLBVSFSA-DLPRYXMGSA-N	0	0	435.354	2.774	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)cc1Cl)[C@@H]1CCCO1	ZINC000015894410	568858338	/nfs/dbraw/zinc/85/83/38/568858338.db2.gz	FRNHSCMVRMEJEB-DLPRYXMGSA-N	0	0	435.354	2.774	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CCCN(S(=O)(=O)c2ccccc2)C1	ZINC000032955556	568866185	/nfs/dbraw/zinc/86/61/85/568866185.db2.gz	FOZMTXMYFGEVJK-KRWDZBQOSA-N	0	0	427.526	2.642	40	30		IFEBRN
CC(C)Oc1ccccc1CN=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1	ZINC000009402920	568882783	/nfs/dbraw/zinc/88/27/83/568882783.db2.gz	PPNUPMKSZICMFS-KGENOOAVSA-N	0	0	448.501	2.849	40	30		IFEBRN
C[C@@H]1C[C@H](C)CN(c2oc(-c3ccc(S(=O)(=O)N4CCOCC4)cc3)nc2C#N)C1	ZINC000036627695	569125159	/nfs/dbraw/zinc/12/51/59/569125159.db2.gz	PTRKVLYWTWCONN-IYBDPMFKSA-N	0	0	430.530	2.716	40	30		IFEBRN
Cc1ccccc1NC(=O)/C(C#N)=c1/s/c(=C/c2cccnc2)c(=O)n1-c1ccccc1	ZINC000016779056	569161905	/nfs/dbraw/zinc/16/19/05/569161905.db2.gz	VHGWFCZCTRYCHU-QFNLQLBXSA-N	0	0	438.512	2.744	40	30		IFEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(C)o1	ZINC000020029034	569217381	/nfs/dbraw/zinc/21/73/81/569217381.db2.gz	ADPJUNZCXPRHHI-CYFODOTGSA-N	0	0	431.485	2.781	40	30		IFEBRN
C#CCOc1c(/C=C2/NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(Cl)cc1OC	ZINC000108289740	569253046	/nfs/dbraw/zinc/25/30/46/569253046.db2.gz	XNGLJAFDXYSBJT-OQLLNIDSSA-N	0	0	444.827	2.833	40	30		IFEBRN
COC(=O)CN1C(=O)N/C(=C/c2cc(C)n(-c3sc4c(c3C#N)CCCC4)c2C)C1=O	ZINC000408549726	569286285	/nfs/dbraw/zinc/28/62/85/569286285.db2.gz	XSVQQWDVPVIRMK-RQZCQDPDSA-N	0	0	438.509	2.972	40	30		IFEBRN
COC(=O)CN1C(=O)N/C(=C/c2c(C)n(Cc3ccccc3C#N)c3ccccc23)C1=O	ZINC000408549213	569286375	/nfs/dbraw/zinc/28/63/75/569286375.db2.gz	QWEUPAOAJIBHQB-RGVLZGJSSA-N	0	0	428.448	2.935	40	30		IFEBRN
CSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Br)cc21	ZINC000261361816	569315563	/nfs/dbraw/zinc/31/55/63/569315563.db2.gz	CDWHAVGPTQZKAP-SFHVURJKSA-O	0	0	443.306	2.700	40	30		IFEBRN
Cc1cc(C)c2nc(NCCCNC(=S)NCCCN3CCOCC3)c(C#N)cc2c1	ZINC000020151314	569336192	/nfs/dbraw/zinc/33/61/92/569336192.db2.gz	BPDQEFLTWAUZOA-UHFFFAOYSA-N	0	0	440.617	2.712	40	30		IFEBRN
CCOC(=O)c1ccc(S(=O)(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1	ZINC000020151378	569336200	/nfs/dbraw/zinc/33/62/00/569336200.db2.gz	YNRBQWCPPAIAKE-UHFFFAOYSA-N	0	0	438.509	2.982	40	30		IFEBRN
COc1cccc(N[C@@H]2COC3(C2)CCN(S(=O)(=O)c2ccc(C#N)cc2)CC3)c1	ZINC000096221491	569386728	/nfs/dbraw/zinc/38/67/28/569386728.db2.gz	FQKVARSTXIRRAZ-IBGZPJMESA-N	0	0	427.526	2.991	40	30		IFEBRN
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1	ZINC000218162356	569456547	/nfs/dbraw/zinc/45/65/47/569456547.db2.gz	WIRKZMYCOSNRFC-IPJJNNNSSA-N	0	0	445.493	2.817	40	30		IFEBRN
Cc1cc(-c2cnc(N3CCOCC3)nc2C2CCN(c3ncccc3C#N)CC2)on1	ZINC000013566971	132350462	/nfs/dbraw/zinc/35/04/62/132350462.db2.gz	ACBAFMGBLAXEBD-UHFFFAOYSA-N	0	0	431.500	2.927	40	30		IFEBRN
C=CCN1CCN([C@@H](c2nnnn2CCc2ccccc2)c2ccc(OC)cc2OC)CC1	ZINC000035310846	518868492	/nfs/dbraw/zinc/86/84/92/518868492.db2.gz	JRPUJRODGPZSQR-XMMPIXPASA-N	0	0	448.571	2.826	40	30		IFEBRN
C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(=O)Cc1ccc(OC)c(OC)c1	ZINC000222958413	518911625	/nfs/dbraw/zinc/91/16/25/518911625.db2.gz	IBXSNKMBZGKMJU-QGZVFWFLSA-N	0	0	426.513	2.974	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1OC)S(C)(=O)=O	ZINC000222580908	518940251	/nfs/dbraw/zinc/94/02/51/518940251.db2.gz	HACGGWIIUODARZ-UHFFFAOYSA-N	0	0	445.541	2.796	40	30		IFEBRN
C=CCc1cc(OC)c(O[C@H](c2cc(OC)c(OC)c(OC)c2)[C@@H](O)CO)c(OC)c1	ZINC000077257279	519131532	/nfs/dbraw/zinc/13/15/32/519131532.db2.gz	ITSQKXXMLOEVGE-HRAATJIYSA-N	0	0	434.485	2.931	40	30	biogenic,in-vitro	IFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](OC(C)=O)C[C@@]21C	ZINC000118922282	519754910	/nfs/dbraw/zinc/75/49/10/519754910.db2.gz	NTDDKQGHIJOKSN-GTCMEMFRSA-N	0	0	444.524	2.699	40	30		IFEBRN
CCOCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1	ZINC000035898405	519974410	/nfs/dbraw/zinc/97/44/10/519974410.db2.gz	ZXAAUXRFUHPKIQ-ORPRQENYSA-N	0	0	443.496	2.585	40	30		IFEBRN
CCCCCCCCCCSC[C@@H](CO)NC(=O)C=Cc1c(C)[nH]c(=O)[nH]c1=O	ZINC000059364637	520024301	/nfs/dbraw/zinc/02/43/01/520024301.db2.gz	DEXMFKROHRYHOD-FMQWLBJXSA-N	0	0	425.595	2.736	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@@H](C)C2)[C@H]1c1ccc(O)c(OC)c1	ZINC000013567985	520502786	/nfs/dbraw/zinc/50/27/86/520502786.db2.gz	RVMZVLGNRJHSPE-UOXRKKOCSA-N	0	0	443.496	2.967	40	30		IFEBRN
CCOc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101308961	521032133	/nfs/dbraw/zinc/03/21/33/521032133.db2.gz	HNNGSRAHPMOJIP-QSDHIIRHSA-N	0	0	430.551	2.929	40	30		IFEBRN
CCC[C@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000036377946	521255969	/nfs/dbraw/zinc/25/59/69/521255969.db2.gz	VOVIALXJUBGFJZ-RHTRBPCBSA-N	0	0	430.541	2.717	40	30		IFEBRN
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1OC	ZINC000101312777	521481730	/nfs/dbraw/zinc/48/17/30/521481730.db2.gz	PTGFAGSNFNYCJZ-WLLWXBRJSA-N	0	0	426.560	2.741	40	30		IFEBRN
CO/N=C1\c2sccc2[C@@H](NC(=O)[C@@H](Cc2ccccc2)NC(=O)OC(C)(C)C)[C@H]1O	ZINC000008665762	522736567	/nfs/dbraw/zinc/73/65/67/522736567.db2.gz	JDHFUGJVMSDXFK-HNDYXMAMSA-N	0	0	445.541	2.766	40	30		IFEBRN
COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)cc1	ZINC000012551634	523450493	/nfs/dbraw/zinc/45/04/93/523450493.db2.gz	LDOYGARAACEBTL-WYMPLXKRSA-N	0	0	432.484	2.543	40	30		IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1F	ZINC000013482825	523970311	/nfs/dbraw/zinc/97/03/11/523970311.db2.gz	LBNHQZSYZAQARQ-OYYNGEPBSA-N	0	0	431.460	2.628	40	30		IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccc(C)cc1	ZINC000004454150	523970534	/nfs/dbraw/zinc/97/05/34/523970534.db2.gz	WQTXBCXWLFPVDC-DCPHZVHLSA-N	0	0	427.497	2.798	40	30		IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccccc1C	ZINC000004454147	523970757	/nfs/dbraw/zinc/97/07/57/523970757.db2.gz	UYDSZLJNLVFBAW-ADLFWFRXSA-N	0	0	427.497	2.798	40	30		IFEBRN
Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)cc1	ZINC000032508228	524243614	/nfs/dbraw/zinc/24/36/14/524243614.db2.gz	NSZLPGPVBQJRRQ-AQJJMAKXSA-N	0	0	444.534	2.568	40	30		IFEBRN
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2ccc(CC#N)cc2)CC1	ZINC000226048100	524326757	/nfs/dbraw/zinc/32/67/57/524326757.db2.gz	FQKZRFWZEJNGOF-UHFFFAOYSA-N	0	0	431.489	2.940	40	30		IFEBRN
Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc3c(c2)OCO3)c1	ZINC000032508224	524336985	/nfs/dbraw/zinc/33/69/85/524336985.db2.gz	UISZMLCDGRMCAW-AQJJMAKXSA-N	0	0	444.534	2.568	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000101306304	524377137	/nfs/dbraw/zinc/37/71/37/524377137.db2.gz	QUWNIVBAZVSUEP-OAVRJRIGSA-N	0	0	434.514	2.678	40	30		IFEBRN
Cc1ccccc1Cn1c(N=NCc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	ZINC000012558790	525208626	/nfs/dbraw/zinc/20/86/26/525208626.db2.gz	HTZCVHJUGKAJSM-WYMPLXKRSA-N	0	0	436.903	2.890	40	30		IFEBRN
Cc1ccc(S(=O)(=O)OC[C@@H]2CC[C@@H](COS(=O)(=O)c3ccc(C)cc3)O2)cc1	ZINC000001575614	525619909	/nfs/dbraw/zinc/61/99/09/525619909.db2.gz	NGPYZQVKGHLXAL-ROUUACIJSA-N	0	0	440.539	2.962	40	30		IFEBRN
N#Cc1cc2cc3c(cc2nc1NCCCNS(=O)(=O)c1ccc(F)cc1)OCO3	ZINC000035311915	526581657	/nfs/dbraw/zinc/58/16/57/526581657.db2.gz	WVZGRVNOEFBDPU-UHFFFAOYSA-N	0	0	428.445	2.755	40	30		IFEBRN
Cn1c2nc(N=NCc3ccc(F)cc3)n(Cc3cccc(Cl)c3)c2c(=O)n(C)c1=O	ZINC000012559295	527120578	/nfs/dbraw/zinc/12/05/78/527120578.db2.gz	LMWYMELYHQULSD-BHGWPJFGSA-N	0	0	440.866	2.721	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(Cl)c1)[C@@H]1CCCO1	ZINC000096458301	527662427	/nfs/dbraw/zinc/66/24/27/527662427.db2.gz	WGHIYLJRVSAVDE-DLPRYXMGSA-N	0	0	435.354	2.774	40	30		IFEBRN
CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)ccc1O	ZINC000001441887	555697894	/nfs/dbraw/zinc/69/78/94/555697894.db2.gz	MQDGCSWFIMQKEN-FQEVSTJZSA-N	0	0	427.453	2.988	40	30		IFEBRN
COc1cc(/C=C2\SC(=S)N(/C=C3/C(=O)C=C(C)OC3=O)C2=O)cc(OC)c1OC	ZINC000001637314	555707556	/nfs/dbraw/zinc/70/75/56/555707556.db2.gz	OTFUGQJRYJEDLQ-AHKYYNFJSA-N	0	0	447.490	2.827	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC(C)=O)cc1	ZINC000003631496	555941771	/nfs/dbraw/zinc/94/17/71/555941771.db2.gz	KKZINGQNQKZVKV-OACQNMCBSA-N	0	0	441.480	2.788	40	30		IFEBRN
Cc1ccc(NN=c2[nH]c3nonc3nc2NN=Cc2cc([N+](=O)[O-])ccc2Cl)cc1	ZINC000408721511	556147228	/nfs/dbraw/zinc/14/72/28/556147228.db2.gz	RWTPPOYYWKHARK-UKWGHVSLSA-N	0	0	439.823	2.612	40	30		IFEBRN
CC(N=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc(Br)cc1	ZINC000408724810	556151831	/nfs/dbraw/zinc/15/18/31/556151831.db2.gz	BDFUKEIMWBJJBZ-ZVHZXABRSA-N	0	0	446.353	2.907	40	30		IFEBRN
COc1ccccc1N1C(=NC(=O)Cc2cccc(C)c2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000032504846	556538938	/nfs/dbraw/zinc/53/89/38/556538938.db2.gz	SRIUHTBYTXVSGZ-AEZKDZDTSA-N	0	0	430.551	2.848	40	30		IFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)c(OC)cc1OC	ZINC000032505792	556539309	/nfs/dbraw/zinc/53/93/09/556539309.db2.gz	SWJDUTCPBUJCCQ-QNCGUBEYSA-N	0	0	432.951	2.759	40	30		IFEBRN
Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)c1	ZINC000032507330	556539490	/nfs/dbraw/zinc/53/94/90/556539490.db2.gz	NVQILFMQKYHFOF-SJYAKKJOSA-N	0	0	432.542	2.974	40	30		IFEBRN
Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)c1	ZINC000032507329	556539544	/nfs/dbraw/zinc/53/95/44/556539544.db2.gz	NVQILFMQKYHFOF-YMYHBSLRSA-N	0	0	432.542	2.974	40	30		IFEBRN
COC(=O)c1ccc(/C=c2/s/c(=C(\C#N)C(=O)C(C)(C)C)n(-c3ccccc3)c2=O)cc1	ZINC000033797205	556636420	/nfs/dbraw/zinc/63/64/20/556636420.db2.gz	CLZAEOWMVIFRBU-QWXGMBFCSA-N	0	0	446.528	2.804	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cc(C)ccc2OC)S(C)(=O)=O)s1	ZINC000224971754	556669005	/nfs/dbraw/zinc/66/90/05/556669005.db2.gz	UFDVGQIWZIFRQF-GFCCVEGCSA-N	0	0	442.588	2.926	40	30		IFEBRN
C#CCO[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21	ZINC000245189457	556683956	/nfs/dbraw/zinc/68/39/56/556683956.db2.gz	JLVHOQREPCMLLM-PROFCWERSA-N	0	0	437.492	2.565	40	30		IFEBRN
CCC(C)(C)n1nnnc1[C@@H](c1cccc(C#N)c1)N1CCN(C(=O)c2ccco2)CC1	ZINC000013561772	556697101	/nfs/dbraw/zinc/69/71/01/556697101.db2.gz	KWXFMXARPWHNNQ-HXUWFJFHSA-N	0	0	433.516	2.830	40	30		IFEBRN
CCN(CC)C(=O)[C@@H]1CCCN(c2ccc([N+](=O)[O-])cc2/C=N/n2c(C)nnc2C)C1	ZINC000004905867	556825532	/nfs/dbraw/zinc/82/55/32/556825532.db2.gz	BKEYKHNIMUFDMG-NEIHUHTASA-N	0	0	427.509	2.770	40	30		IFEBRN
COc1cc(/C=C2\SC(=O)N(C)C2=O)cc(I)c1OCC#N	ZINC000408820154	556865959	/nfs/dbraw/zinc/86/59/59/556865959.db2.gz	VQKOZLINOCIRIE-XFFZJAGNSA-N	0	0	430.223	2.868	40	30		IFEBRN
C#CCOc1c(Br)cc([C@@H]2NC(=S)N=C(C)C2C(=O)OCC)cc1OC	ZINC000408826854	556866410	/nfs/dbraw/zinc/86/64/10/556866410.db2.gz	TZQOQQFLPOXGOR-HNNXBMFYSA-N	0	0	439.331	2.826	40	30		IFEBRN
C=CCOc1c(Br)cc(C=C2C(=O)NC(=S)N(C)C2=O)cc1OCC	ZINC000408917669	556888952	/nfs/dbraw/zinc/88/89/52/556888952.db2.gz	ZPGOUBDWVUDONS-YRNVUSSQSA-N	0	0	425.304	2.669	40	30		IFEBRN
CCOC(=O)COc1cc(Br)c(/C=C2/S/C(=N/C)N(C)C2=O)cc1OC	ZINC000408928729	556893330	/nfs/dbraw/zinc/89/33/30/556893330.db2.gz	DZCHVOZLHXLKPV-AEVILUGTSA-N	0	0	443.319	2.932	40	30		IFEBRN
C/N=C1/S/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C(=O)N1C	ZINC000408929081	556893614	/nfs/dbraw/zinc/89/36/14/556893614.db2.gz	GVUNDLHCJYMLJF-ISRHJDGYSA-N	0	0	429.292	2.541	40	30		IFEBRN
CCOC(=O)c1ccc(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1	ZINC000408961209	556900845	/nfs/dbraw/zinc/90/08/45/556900845.db2.gz	BIRMPUPROLWISG-IWNQXXOGSA-N	0	0	439.493	2.961	40	30		IFEBRN
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(OCC(=O)OC)cc2)S1	ZINC000409077932	556946099	/nfs/dbraw/zinc/94/60/99/556946099.db2.gz	GJANQIAYHBPNLX-PTNGSMBKSA-N	0	0	433.482	2.586	40	30		IFEBRN
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCC(=O)OCC)S1	ZINC000409089439	556951297	/nfs/dbraw/zinc/95/12/97/556951297.db2.gz	JECRRSBLMJMLHL-VBKFSLOCSA-N	0	0	447.509	2.976	40	30		IFEBRN
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)c(OC)c2)C1=O	ZINC000409126439	556965451	/nfs/dbraw/zinc/96/54/51/556965451.db2.gz	OBKNCAODLDNNCB-GZTJUZNOSA-N	0	0	425.416	2.931	40	30		IFEBRN
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)N3CCOCC3)c3c2cccc3CC)C1=O	ZINC000409129975	556967307	/nfs/dbraw/zinc/96/73/07/556967307.db2.gz	LNIJUBOSCMDVTP-UYRXBGFRSA-N	0	0	437.521	2.732	40	30		IFEBRN
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NC[C@@H]3CCCO3)C2=O)cc1OCC	ZINC000409199108	556994429	/nfs/dbraw/zinc/99/44/29/556994429.db2.gz	BCKCHWUSERBIQA-JJBLJPBOSA-N	0	0	446.525	2.982	40	30		IFEBRN
Cc1ccc(NC(=O)COC(=O)c2ccc(C=NN3C(=O)CSC3=S)cc2)cc1	ZINC000409216776	557011727	/nfs/dbraw/zinc/01/17/27/557011727.db2.gz	LLDYPJMWJZNBQT-UFFVCSGVSA-N	0	0	427.507	2.985	40	30		IFEBRN
COc1ccccc1NC(=O)CN1C(=O)N/C(=C/c2cn(CC#N)c3ccccc23)C1=O	ZINC000409232638	557024485	/nfs/dbraw/zinc/02/44/85/557024485.db2.gz	RXHGHUSUDASGAL-LDADJPATSA-N	0	0	429.436	2.705	40	30		IFEBRN
CCOC(=O)[C@@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC	ZINC000409349769	557077810	/nfs/dbraw/zinc/07/78/10/557077810.db2.gz	RKLPIOCDTPSFJY-GFCCVEGCSA-N	0	0	445.859	2.977	40	30		IFEBRN
CCOC(=O)[C@H](C)Oc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC	ZINC000409349773	557077847	/nfs/dbraw/zinc/07/78/47/557077847.db2.gz	RKLPIOCDTPSFJY-LBPRGKRZSA-N	0	0	445.859	2.977	40	30		IFEBRN
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br	ZINC000409352372	557079687	/nfs/dbraw/zinc/07/96/87/557079687.db2.gz	VMNGCBBWTABTIS-NSHDSACASA-N	0	0	446.257	2.687	40	30		IFEBRN
CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1O[C@@H](C)C(=O)OC	ZINC000409353276	557080292	/nfs/dbraw/zinc/08/02/92/557080292.db2.gz	ZYOLBRGOSJZXCI-LBPRGKRZSA-N	0	0	445.859	2.977	40	30		IFEBRN
N#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1	ZINC000409353720	557080544	/nfs/dbraw/zinc/08/05/44/557080544.db2.gz	QFBSGIGXVGILTL-NVMNQCDNSA-N	0	0	437.433	2.993	40	30		IFEBRN
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)cc1OC(C)=O	ZINC000409355369	557081410	/nfs/dbraw/zinc/08/14/10/557081410.db2.gz	CBUOKJZZOMIDKY-UHFFFAOYSA-N	0	0	432.230	2.681	40	30		IFEBRN
COC(=O)[C@@H](C)Oc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)cc1OC	ZINC000409365149	557083652	/nfs/dbraw/zinc/08/36/52/557083652.db2.gz	XOLMGQKHANLEKV-LLVKDONJSA-N	0	0	431.832	2.587	40	30		IFEBRN
C#CCOc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	ZINC000409359542	557085973	/nfs/dbraw/zinc/08/59/73/557085973.db2.gz	OUWVQKGUWOKDIU-UHFFFAOYSA-N	0	0	443.213	2.667	40	30		IFEBRN
NC(=O)COc1ccc(C=Nn2c(=O)c3ccccc3nc2-c2ccccc2)cc1[N+](=O)[O-]	ZINC000409407699	557107339	/nfs/dbraw/zinc/10/73/39/557107339.db2.gz	VIIPKHLHXGOJPX-UHFFFAOYSA-N	0	0	443.419	2.718	40	30		IFEBRN
Cn1c2nc(N=NCc3ccccc3Cl)n(Cc3ccc(F)cc3)c2c(=O)n(C)c1=O	ZINC000096306660	557196039	/nfs/dbraw/zinc/19/60/39/557196039.db2.gz	JMOVCICFXYXYLA-BHGWPJFGSA-N	0	0	440.866	2.721	40	30		IFEBRN
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NC4CCOCC4)cs3)n2)C1	ZINC000585292953	557230974	/nfs/dbraw/zinc/23/09/74/557230974.db2.gz	BDPVLHVMNNOYHX-HNNXBMFYSA-N	0	0	426.546	2.893	40	30		IFEBRN
Cc1cc(Nc2nc(C(=O)NCCOC(C)C)cs2)nc([C@H]2CCCN(CC#N)C2)n1	ZINC000585294696	557256779	/nfs/dbraw/zinc/25/67/79/557256779.db2.gz	UCSRWYHCMCLWAH-INIZCTEOSA-N	0	0	443.577	2.843	40	30		IFEBRN
C=CCN1CCN([C@@H](c2nnnn2CCc2ccccc2)c2ccc(OC)c(OC)c2)CC1	ZINC000022929946	557274331	/nfs/dbraw/zinc/27/43/31/557274331.db2.gz	TZKYOVRCPPYFFK-XMMPIXPASA-N	0	0	448.571	2.826	40	30		IFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F)C1CC1	ZINC000101061333	557282012	/nfs/dbraw/zinc/28/20/12/557282012.db2.gz	KIDRSQIOMUDHDO-BHQQRDBZSA-N	0	0	433.324	2.600	40	30		IFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F)C1CC1	ZINC000101061334	557282036	/nfs/dbraw/zinc/28/20/36/557282036.db2.gz	KIDRSQIOMUDHDO-INGRWJPNSA-N	0	0	433.324	2.600	40	30		IFEBRN
Cc1ccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301899	557286341	/nfs/dbraw/zinc/28/63/41/557286341.db2.gz	BTQHSDWWVSSIBJ-FZVFMAQTSA-N	0	0	432.542	2.974	40	30		IFEBRN
COc1ccccc1N1/C(=N\C(=O)CCc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307026	557287433	/nfs/dbraw/zinc/28/74/33/557287433.db2.gz	MNYIMFIXJMNPHN-VAIHUBBGSA-N	0	0	430.551	2.929	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2OC)cc1	ZINC000101306804	557287487	/nfs/dbraw/zinc/28/74/87/557287487.db2.gz	ZYNJOSQETDSJRM-FGRRUMEVSA-N	0	0	446.550	2.548	40	30		IFEBRN
CCOc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101308953	557287713	/nfs/dbraw/zinc/28/77/13/557287713.db2.gz	HNNGSRAHPMOJIP-NJOYMBDGSA-N	0	0	430.551	2.929	40	30		IFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000101311556	557288904	/nfs/dbraw/zinc/28/89/04/557288904.db2.gz	YTJDQLNJHNGXSL-BHQQRDBZSA-N	0	0	435.340	2.990	40	30		IFEBRN
COc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312583	557289170	/nfs/dbraw/zinc/28/91/70/557289170.db2.gz	FGGBSRYTZIGAFZ-IVLCKQPMSA-N	0	0	432.523	2.619	40	30		IFEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312598	557289216	/nfs/dbraw/zinc/28/92/16/557289216.db2.gz	SKTLJGHNULCFRC-VAIHUBBGSA-N	0	0	446.550	2.548	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C)c1	ZINC000101312531	557289271	/nfs/dbraw/zinc/28/92/71/557289271.db2.gz	UFENVTWYFKIMOR-CAYDIFKVSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)cc1	ZINC000101314584	557289744	/nfs/dbraw/zinc/28/97/44/557289744.db2.gz	NGCHLIXWYRLESD-YMYHBSLRSA-N	0	0	448.541	2.987	40	30		IFEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1C	ZINC000101318132	557290917	/nfs/dbraw/zinc/29/09/17/557290917.db2.gz	NUPXXMIOKWNTNZ-QSDHIIRHSA-N	0	0	430.551	2.984	40	30		IFEBRN
COC(=O)C(=C(NN)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc(Cl)cc2[nH]c1=O	ZINC000104297328	557324644	/nfs/dbraw/zinc/32/46/44/557324644.db2.gz	LNYJQMPOOARILC-KDDXFAOSSA-N	0	0	441.875	2.816	40	30		IFEBRN
C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc(S(C)(=O)=O)cc2)cc1)S(C)(=O)=O	ZINC000223845958	557372495	/nfs/dbraw/zinc/37/24/95/557372495.db2.gz	LYRYWWRWSDROFC-HNNXBMFYSA-N	0	0	436.555	2.533	40	30		IFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000033936439	557380881	/nfs/dbraw/zinc/38/08/81/557380881.db2.gz	OJEZSJGIAHDCQD-OACQNMCBSA-N	0	0	441.480	2.982	40	30		IFEBRN
CCOC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000118917867	557406330	/nfs/dbraw/zinc/40/63/30/557406330.db2.gz	MGGJLUDZHXFKCV-WISLBOHZSA-N	0	0	434.529	2.962	40	30		IFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	ZINC000118927521	557406953	/nfs/dbraw/zinc/40/69/53/557406953.db2.gz	OGDQCSZNJSAJKD-GJGXMDDMSA-N	0	0	436.520	2.691	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000015894506	557466435	/nfs/dbraw/zinc/46/64/35/557466435.db2.gz	MXRYBCAFOQBVRU-JSYKFMEYSA-N	0	0	434.514	2.895	40	30		IFEBRN
CCOC(=O)COc1c(Br)cc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC	ZINC000001019371	562920028	/nfs/dbraw/zinc/92/00/28/562920028.db2.gz	WBQVFCYIVUYCMD-INIZCTEOSA-N	0	0	441.278	2.617	40	30		IFEBRN
CN(C)c1ncc(-c2cc(F)cc(C#N)c2)c([C@H]2CCCN(C(=O)Cn3cccn3)C2)n1	ZINC000257288226	568705921	/nfs/dbraw/zinc/70/59/21/568705921.db2.gz	PTKWUICHNXXJLQ-KRWDZBQOSA-N	0	0	433.491	2.823	40	30		IFEBRN
C=CCN1CCN(C(=O)c2nc[nH]n2)C[C@@H](Cc2ccc(-c3ccccc3F)cc2)C1=O	ZINC000019015261	568853644	/nfs/dbraw/zinc/85/36/44/568853644.db2.gz	ILJWMXQSUDAJDU-LJQANCHMSA-N	0	0	433.487	2.940	40	30		IFEBRN
CCOC(=O)N1CCN(C(=O)c2ccc(-n3cccn3)c(C#Cc3ccccn3)c2)CC1	ZINC000019530607	568854760	/nfs/dbraw/zinc/85/47/60/568854760.db2.gz	BHQRRSAEMKLUIV-UHFFFAOYSA-N	0	0	429.480	2.581	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1Cl)[C@@H]1CCCO1	ZINC000015894519	568858251	/nfs/dbraw/zinc/85/82/51/568858251.db2.gz	WNIARNRLBVSFSA-ABOIIOPRSA-N	0	0	435.354	2.774	40	30		IFEBRN
C=CCN1CCN([C@H](c2nnnn2Cc2cccs2)c2ccc(OC)c(OC)c2)CC1	ZINC000022929810	568859095	/nfs/dbraw/zinc/85/90/95/568859095.db2.gz	WZQFEAXSZAPXGB-NRFANRHFSA-N	0	0	440.573	2.693	40	30		IFEBRN
C=CCN(c1ccc(C(=O)NCc2nc(-c3ccc(C)cc3)no2)cc1)S(C)(=O)=O	ZINC000218393386	568883763	/nfs/dbraw/zinc/88/37/63/568883763.db2.gz	FTXBERIFDALGDA-UHFFFAOYSA-N	0	0	426.498	2.927	40	30		IFEBRN
C=CCN(c1ccc(C(=O)NCc2cc(OC)c(OC)c(OC)c2)cc1)S(C)(=O)=O	ZINC000218390727	568883802	/nfs/dbraw/zinc/88/38/02/568883802.db2.gz	YAJAYSRAXZYHML-UHFFFAOYSA-N	0	0	434.514	2.594	40	30		IFEBRN
C=CCN(c1ccc(C(=O)Nc2cc(OC)c(OC)cc2C(=O)OC)cc1)S(C)(=O)=O	ZINC000218388633	568883939	/nfs/dbraw/zinc/88/39/39/568883939.db2.gz	JTQCKTRKLVHAEP-UHFFFAOYSA-N	0	0	448.497	2.695	40	30		IFEBRN
C=CCN(c1ccc(C(=O)NCc2nc(-c3ccc(OC)cc3)no2)cc1)S(C)(=O)=O	ZINC000218393605	568883967	/nfs/dbraw/zinc/88/39/67/568883967.db2.gz	PPWQDCQFGAAHRP-UHFFFAOYSA-N	0	0	442.497	2.627	40	30		IFEBRN
COC(=O)c1sc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(C#N)c1C	ZINC000017096825	569172617	/nfs/dbraw/zinc/17/26/17/569172617.db2.gz	IXSZGFXOJCTBIK-UHFFFAOYSA-N	0	0	430.442	2.712	40	30		IFEBRN
Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1nnc2n1c1ccccc1c(=O)n2C	ZINC000017188277	569175668	/nfs/dbraw/zinc/17/56/68/569175668.db2.gz	GCULUSAJJGCQJB-UHFFFAOYSA-N	0	0	428.408	2.502	40	30		IFEBRN
CC(=O)OCC(=O)[C@]12N=C(C)O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@]12C	ZINC000253534626	569182771	/nfs/dbraw/zinc/18/27/71/569182771.db2.gz	FBHSPRKOSMHSIF-FIGSMAHISA-N	0	0	441.524	2.563	40	30		IFEBRN
CC(=O)N[C@H](Cc1ccccc1F)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	ZINC000018194214	569286634	/nfs/dbraw/zinc/28/66/34/569286634.db2.gz	BXDRBKNELCIPCA-JOCHJYFZSA-N	0	0	437.519	2.542	40	30		IFEBRN
N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCN(c4ccccc4)CC3)C2=O)cc1	ZINC000409205859	569287388	/nfs/dbraw/zinc/28/73/88/569287388.db2.gz	PMOPCFVPRVZFCH-XSFVSMFZSA-N	0	0	432.505	2.943	40	30		IFEBRN
CCOc1ccc(NC(=O)Cn2c(C)c(Br)c(COC)c(C#N)c2=O)cc1	ZINC000409369612	569287533	/nfs/dbraw/zinc/28/75/33/569287533.db2.gz	RMGXHJLVQUMLNB-UHFFFAOYSA-N	0	0	434.290	2.975	40	30		IFEBRN
Cc1cc2cc(C#N)c(NCCCNC(=S)NCCCN3CCOCC3)nc2cc1C	ZINC000020151318	569336343	/nfs/dbraw/zinc/33/63/43/569336343.db2.gz	HLKVAOKJZNTMMZ-UHFFFAOYSA-N	0	0	440.617	2.712	40	30		IFEBRN
CC(C)(C)OC(=O)N[C@@]1(C=O)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccc2c(c1)OCO2	ZINC000242701660	569462127	/nfs/dbraw/zinc/46/21/27/569462127.db2.gz	WIRKZMYCOSNRFC-WOIUINJBSA-N	0	0	445.493	2.817	40	30		IFEBRN
C#CCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@H](c3ccccc3)O[C@H]21	ZINC000069593071	518312378	/nfs/dbraw/zinc/31/23/78/518312378.db2.gz	JLVHOQREPCMLLM-WEJAWSEMSA-N	0	0	437.492	2.565	40	30		IFEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1	ZINC000013506961	518732379	/nfs/dbraw/zinc/73/23/79/518732379.db2.gz	HFTDZPLVIPNSFB-JOCHJYFZSA-N	0	0	439.512	2.833	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)C1CCN(S(=O)(=O)c2ccccc2)CC1	ZINC000015609399	518939966	/nfs/dbraw/zinc/93/99/66/518939966.db2.gz	GHTLDMGTFAZWRJ-UHFFFAOYSA-N	0	0	427.526	2.642	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1	ZINC000223952928	518939998	/nfs/dbraw/zinc/93/99/98/518939998.db2.gz	NXOMJVHGRUNVTP-UHFFFAOYSA-N	0	0	433.555	2.584	40	30		IFEBRN
C=CCSc1nnc(NC(=O)CN(c2cc(Cl)ccc2OC)S(C)(=O)=O)s1	ZINC000222921402	519085994	/nfs/dbraw/zinc/08/59/94/519085994.db2.gz	OZVCSKCGQQGAEZ-UHFFFAOYSA-N	0	0	448.979	2.883	40	30		IFEBRN
C=CCc1cc(OC)c(O[C@H](c2cc(OC)c(OC)c(OC)c2)[C@H](O)CO)c(OC)c1	ZINC000077257275	519131625	/nfs/dbraw/zinc/13/16/25/519131625.db2.gz	ITSQKXXMLOEVGE-IIBYNOLFSA-N	0	0	434.485	2.931	40	30	biogenic,in-vitro	IFEBRN
C=CCn1c(SCC(=O)Nc2ccccc2C(=O)OC)nnc1-c1sc(N)nc1C	ZINC000016755340	519224419	/nfs/dbraw/zinc/22/44/19/519224419.db2.gz	OEPOCJBMRWBJKU-UHFFFAOYSA-N	0	0	444.542	2.996	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@H](C(=O)OCC)[C@H](C)C2)[C@@H]1c1ccc(O)c(OC)c1	ZINC000035401990	520504810	/nfs/dbraw/zinc/50/48/10/520504810.db2.gz	RVMZVLGNRJHSPE-ZQBYOIRZSA-N	0	0	443.496	2.967	40	30		IFEBRN
CCOC(=O)[C@@H]1CCCN(CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)C1	ZINC000036646499	521111604	/nfs/dbraw/zinc/11/16/04/521111604.db2.gz	RDOHRKBCHPLPQT-GFCCVEGCSA-N	0	0	425.532	2.563	40	30		IFEBRN
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1ccc(O)c(OC)c1	ZINC000012412966	521277633	/nfs/dbraw/zinc/27/76/33/521277633.db2.gz	PGTHVNOOVOQNSQ-PXIJXODZSA-N	0	0	425.437	2.787	40	30		IFEBRN
CC(=O)N[C@H](Cc1cccc(C)c1)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	ZINC000013565566	534646136	/nfs/dbraw/zinc/64/61/36/534646136.db2.gz	NYYPERPKFNSVHI-HSZRJFAPSA-N	0	0	433.556	2.711	40	30		IFEBRN
COc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(C)ccc2C)cc1	ZINC000096306606	523449445	/nfs/dbraw/zinc/44/94/45/523449445.db2.gz	GREQQOXAXNVZLQ-DHRITJCHSA-N	0	0	446.511	2.553	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2cccc(C)c2)cc1	ZINC000101312343	523887327	/nfs/dbraw/zinc/88/73/27/523887327.db2.gz	UEAWDADDXZQHGK-QSDHIIRHSA-N	0	0	430.551	2.848	40	30		IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(F)cc1	ZINC000013482985	523969727	/nfs/dbraw/zinc/96/97/27/523969727.db2.gz	VQYOKPAOCCSANK-OYYNGEPBSA-N	0	0	431.460	2.628	40	30		IFEBRN
Cc1ccc(C)c(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101312927	524120332	/nfs/dbraw/zinc/12/03/32/524120332.db2.gz	DXRZTGNVBZUIHJ-YTCPRFGJSA-N	0	0	430.551	2.984	40	30		IFEBRN
Cc1cccc(C)c1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101309916	524265144	/nfs/dbraw/zinc/26/51/44/524265144.db2.gz	DDEYLNXZTKOVSD-IPCNLGOESA-N	0	0	430.551	2.984	40	30		IFEBRN
COc1ccc(N2C(=NC(=O)Cc3cccc(C)c3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508420	524384074	/nfs/dbraw/zinc/38/40/74/524384074.db2.gz	MAAYRFWESPTCEN-QZDOXPCSSA-N	0	0	430.551	2.848	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1	ZINC000035877039	525947989	/nfs/dbraw/zinc/94/79/89/525947989.db2.gz	RMGWVPUCEBTLGP-MLNCHUKPSA-N	0	0	448.541	2.890	40	30		IFEBRN
Cn1c2nc(N=NCc3ccccc3Cl)n(Cc3ccccc3F)c2c(=O)[nH]c1=O	ZINC000012551629	527121893	/nfs/dbraw/zinc/12/18/93/527121893.db2.gz	FGZRCBQJRSZKHA-AUEPDCJTSA-N	0	0	426.839	2.710	40	30		IFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F)C1CC1	ZINC000084521243	527661896	/nfs/dbraw/zinc/66/18/96/527661896.db2.gz	KIDRSQIOMUDHDO-WBWGMUNBSA-N	0	0	433.324	2.600	40	30		IFEBRN
CCN(CC)S(=O)(=O)c1ccc(N=NCc2ccc(C(=O)OC)cc2)c([N+](=O)[O-])c1	ZINC000009403013	555583480	/nfs/dbraw/zinc/58/34/80/555583480.db2.gz	GHIWKVYCLBWZNO-DEDYPNTBSA-N	0	0	434.474	2.858	40	30		IFEBRN
C=CCN(c1ccc(C(=O)Nc2ccccc2C(=O)NCCCOC)cc1)S(C)(=O)=O	ZINC000408629966	556000471	/nfs/dbraw/zinc/00/04/71/556000471.db2.gz	LKKHEJPMYCPMEA-UHFFFAOYSA-N	0	0	445.541	2.657	40	30		IFEBRN
CC(=O)C1=C(C)N=c2sc(=Cc3cccc(O)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	ZINC000408731135	556187560	/nfs/dbraw/zinc/18/75/60/556187560.db2.gz	XUUIOZZGDKBLIP-WVWKGNOCSA-N	0	0	433.533	2.596	40	30		IFEBRN
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1OC	ZINC000015029708	556489103	/nfs/dbraw/zinc/48/91/03/556489103.db2.gz	ZVKJSZNGSJBUSZ-UHFFFAOYSA-N	0	0	443.525	2.809	40	30		IFEBRN
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(OC)ccc1OC	ZINC000032504214	556538651	/nfs/dbraw/zinc/53/86/51/556538651.db2.gz	JJSSJXMANICRDT-RHRUAYILSA-N	0	0	426.560	2.741	40	30		IFEBRN
COc1cccc(N2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000032507261	556539547	/nfs/dbraw/zinc/53/95/47/556539547.db2.gz	KBGAMNOFRCXAQC-QZDOXPCSSA-N	0	0	430.551	2.848	40	30		IFEBRN
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000032635011	556543499	/nfs/dbraw/zinc/54/34/99/556543499.db2.gz	HILIUMWXMCJCOW-WBWGMUNBSA-N	0	0	435.340	2.846	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)c(OC)c1	ZINC000033936390	556569988	/nfs/dbraw/zinc/56/99/88/556569988.db2.gz	ZTTUZRARXLILAA-CCMJGWDWSA-N	0	0	443.496	2.880	40	30		IFEBRN
C=CCN(Cc1ccc(C(=O)N2CCN(CC)CC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224472737	556628689	/nfs/dbraw/zinc/62/86/89/556628689.db2.gz	KBTMATUSSNSNCH-UHFFFAOYSA-N	0	0	427.570	2.841	40	30		IFEBRN
C=CCn1c2nnc(SCCN3C(=O)c4ccccc4C3=O)n2c2ccccc2c1=O	ZINC000003531910	556634975	/nfs/dbraw/zinc/63/49/75/556634975.db2.gz	CALVOWHFEJUSJX-UHFFFAOYSA-N	0	0	431.477	2.619	40	30		IFEBRN
CCC[C@@H]1O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000013816112	556661821	/nfs/dbraw/zinc/66/18/21/556661821.db2.gz	VOVIALXJUBGFJZ-USGMDDEVSA-N	0	0	430.541	2.717	40	30		IFEBRN
COc1cc(/C=C2\SC(=S)N(/C=C3\C(=O)C=C(C)OC3=O)C2=O)cc(OC)c1OC	ZINC000017223289	556674000	/nfs/dbraw/zinc/67/40/00/556674000.db2.gz	OTFUGQJRYJEDLQ-PBIWSQFLSA-N	0	0	447.490	2.827	40	30		IFEBRN
CCC[C@@H]1O[C@H]2C[C@@H]3[C@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@H]4[C@@H](O)C[C@]3(C)[C@@]2(C(=O)CO)O1	ZINC000253527953	556697728	/nfs/dbraw/zinc/69/77/28/556697728.db2.gz	VOVIALXJUBGFJZ-LEMCBXQQSA-N	0	0	430.541	2.717	40	30		IFEBRN
C=C(C[C@H]1CC(=O)NC1=O)OC(=O)[C@H](CSCc1ccccc1)NC(=O)OC(C)(C)C	ZINC000100499021	556747164	/nfs/dbraw/zinc/74/71/64/556747164.db2.gz	WXDIKRLHOUDZHF-IRXDYDNUSA-N	0	0	448.541	2.923	40	30		IFEBRN
C#CCOc1c(I)cc(/C=C2\SC(=O)N(C)C2=O)cc1OC	ZINC000408809781	556862064	/nfs/dbraw/zinc/86/20/64/556862064.db2.gz	IADAQAPYFCDIHZ-WQLSENKSSA-N	0	0	429.235	2.978	40	30		IFEBRN
CCOC(=O)COc1c(Br)cc(C=NN2C(=S)N=NC2C)cc1OCC	ZINC000408869975	556874723	/nfs/dbraw/zinc/87/47/23/556874723.db2.gz	RKWYQXXHZGOWIL-QGMBQPNBSA-N	0	0	443.323	2.861	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O	ZINC000222591570	556887436	/nfs/dbraw/zinc/88/74/36/556887436.db2.gz	BVYGFVGDQULMMK-UHFFFAOYSA-N	0	0	445.541	2.796	40	30		IFEBRN
CCOC(=O)COc1c(Br)cc(/C=C2/S/C(=N/C)N(C)C2=O)cc1OC	ZINC000408928858	556893401	/nfs/dbraw/zinc/89/34/01/556893401.db2.gz	FKCMVXYLVZSIEQ-VTKQNTJFSA-N	0	0	443.319	2.932	40	30		IFEBRN
C[C@@H]1CCCCN1c1cc(N2CCCC[C@@H]2C)c(C=NNC(N)=N[N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000408975498	556905963	/nfs/dbraw/zinc/90/59/63/556905963.db2.gz	LDNUNWVUXILLBK-FOCYVMGBSA-N	0	0	446.512	2.992	40	30		IFEBRN
C[C@@H]1CCCCN1c1cc(N2CCCC[C@H]2C)c([N+](=O)[O-])cc1C=NNC(N)=N[N+](=O)[O-]	ZINC000408975500	556905972	/nfs/dbraw/zinc/90/59/72/556905972.db2.gz	LDNUNWVUXILLBK-JLXMYUAZSA-N	0	0	446.512	2.992	40	30		IFEBRN
COC(=O)c1ccc(-c2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)o2)cc1	ZINC000409004506	556915144	/nfs/dbraw/zinc/91/51/44/556915144.db2.gz	AJHVKCIKHXRILW-MSXFZWOLSA-N	0	0	425.420	2.945	40	30		IFEBRN
COc1cc(/C=N/O)cc(I)c1OS(=O)(=O)c1ccccc1	ZINC000409065029	556941103	/nfs/dbraw/zinc/94/11/03/556941103.db2.gz	GSHKTYSPEBENCT-CXUHLZMHSA-N	0	0	433.223	2.876	40	30		IFEBRN
C#CCOc1ccc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1Br	ZINC000409123239	556962182	/nfs/dbraw/zinc/96/21/82/556962182.db2.gz	AYPVJWPGSYTQKW-MRXNPFEDSA-N	0	0	432.270	2.925	40	30		IFEBRN
C=CCN1C(=O)N/C(=C\c2cc(Br)cc(I)c2O)C1=O	ZINC000409127279	556965904	/nfs/dbraw/zinc/96/59/04/556965904.db2.gz	PISIMPJHLCBSNT-YHYXMXQVSA-N	0	0	449.042	2.838	40	30		IFEBRN
C=CCN1C(=O)N/C(=C/c2cc(I)c(OC)c(OCC)c2)C1=O	ZINC000409134952	556968888	/nfs/dbraw/zinc/96/88/88/556968888.db2.gz	QHSMUPJSOGBMCV-XYOKQWHBSA-N	0	0	428.226	2.777	40	30		IFEBRN
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(OC)c(OC)cc1Br	ZINC000409139847	556971571	/nfs/dbraw/zinc/97/15/71/556971571.db2.gz	CDPCDYBRBRYOQZ-OAHLLOKOSA-N	0	0	438.274	2.931	40	30		IFEBRN
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CC)C2=O)cc1OCC	ZINC000409166323	556982209	/nfs/dbraw/zinc/98/22/09/556982209.db2.gz	DOPSLRIEAGBDHQ-UKTHLTGXSA-N	0	0	440.237	2.615	40	30		IFEBRN
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NC[C@H]2CCCO2)C1=O	ZINC000409210322	557004844	/nfs/dbraw/zinc/00/48/44/557004844.db2.gz	KBCMTKCCPHIZDF-DISPHTKASA-N	0	0	434.901	2.684	40	30		IFEBRN
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc(OC)c1O	ZINC000409237955	557019400	/nfs/dbraw/zinc/01/94/00/557019400.db2.gz	KNGVLYVXJZBNPT-GZTJUZNOSA-N	0	0	437.452	2.669	40	30		IFEBRN
Cc1nc2ccc(Br)cc2c(=O)n1N=Cc1cc2c(cc1[N+](=O)[O-])OCO2	ZINC000409281737	557047512	/nfs/dbraw/zinc/04/75/12/557047512.db2.gz	LPXHICNLTPWIRL-UHFFFAOYSA-N	0	0	431.202	2.987	40	30		IFEBRN
CCCc1nc2ccc(Br)cc2c(=O)n1N=Cc1ccccc1OCC(N)=O	ZINC000409312947	557058237	/nfs/dbraw/zinc/05/82/37/557058237.db2.gz	AIOLJWSXEYSYLK-UHFFFAOYSA-N	0	0	443.301	2.858	40	30		IFEBRN
CCOc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1I	ZINC000409342545	557069956	/nfs/dbraw/zinc/06/99/56/557069956.db2.gz	GUFZRIJNSWMHTQ-UHFFFAOYSA-N	0	0	435.221	2.988	40	30		IFEBRN
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1OC(C)=O	ZINC000409344055	557071203	/nfs/dbraw/zinc/07/12/03/557071203.db2.gz	JDDGQFGJHHKQRQ-UHFFFAOYSA-N	0	0	432.230	2.681	40	30		IFEBRN
COc1ccc(/N=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)cn1	ZINC000409379726	557094556	/nfs/dbraw/zinc/09/45/56/557094556.db2.gz	YRCMGWVOHQETAR-NHDPSOOVSA-N	0	0	434.290	2.841	40	30		IFEBRN
CCSC1=NC(=O)C2c3ccccc3N[C@H](C3=CC(=O)C(=O)C(Br)=C3)N2N1	ZINC000588225030	557151818	/nfs/dbraw/zinc/15/18/18/557151818.db2.gz	INEMIGWDSSZNHI-INIZCTEOSA-N	0	0	447.314	2.909	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1OC	ZINC000095915241	557161252	/nfs/dbraw/zinc/16/12/52/557161252.db2.gz	ULZQMLXVJQUVCC-STWLBSENSA-N	0	0	446.550	2.548	40	30		IFEBRN
Cn1c2nc(N=NCc3ccc(F)cc3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O	ZINC000096306652	557196013	/nfs/dbraw/zinc/19/60/13/557196013.db2.gz	DFTNXBYZFTUUEI-MFKUBSTISA-N	0	0	434.475	2.652	40	30		IFEBRN
Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cc(C)ccc2C)cc1	ZINC000096306605	557196022	/nfs/dbraw/zinc/19/60/22/557196022.db2.gz	AOPDCILTCWXVHR-DHRITJCHSA-N	0	0	430.512	2.853	40	30		IFEBRN
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NCCc4cnccn4)cs3)n2)C1	ZINC000585293222	557231646	/nfs/dbraw/zinc/23/16/46/557231646.db2.gz	DPDVJULOFJZDTF-MRXNPFEDSA-N	0	0	448.556	2.747	40	30		IFEBRN
Cc1cc(Nc2nc(C(=O)N3CC(F)(F)C3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	ZINC000585293715	557232690	/nfs/dbraw/zinc/23/26/90/557232690.db2.gz	KTHIPYQBGVEMQW-ZDUSSCGKSA-N	0	0	433.488	2.779	40	30		IFEBRN
Cc1nc(Nc2nc(C(=O)NCCOC(C)C)cs2)cc([C@H]2CCCN(CC#N)C2)n1	ZINC000585294821	557269366	/nfs/dbraw/zinc/26/93/66/557269366.db2.gz	VGCLHCJBWKHUEZ-INIZCTEOSA-N	0	0	443.577	2.843	40	30		IFEBRN
Cc1nc(Nc2nc(C(=O)N3CC(F)(F)C3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	ZINC000585295080	557276429	/nfs/dbraw/zinc/27/64/29/557276429.db2.gz	ZFDIUDPPIGJCAV-ZDUSSCGKSA-N	0	0	433.488	2.779	40	30		IFEBRN
COc1cc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c(OC)cc1Cl	ZINC000220055782	557279058	/nfs/dbraw/zinc/27/90/58/557279058.db2.gz	WSNFNAAQVQRZQU-UHFFFAOYSA-N	0	0	437.905	2.828	40	30		IFEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101304341	557286874	/nfs/dbraw/zinc/28/68/74/557286874.db2.gz	XALBKCZGXGTXJN-QNVBTPIISA-N	0	0	432.523	2.619	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2OC)cc1	ZINC000101306808	557287450	/nfs/dbraw/zinc/28/74/50/557287450.db2.gz	ZYNJOSQETDSJRM-CAYDIFKVSA-N	0	0	446.550	2.548	40	30		IFEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000101309516	557287928	/nfs/dbraw/zinc/28/79/28/557287928.db2.gz	AXCCGBUXBXBQJQ-FBILQTODSA-N	0	0	438.477	2.645	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C	ZINC000101312157	557288876	/nfs/dbraw/zinc/28/88/76/557288876.db2.gz	VBXNZEMTYJFRBR-AEZKDZDTSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2cccc(C)c2)cc1	ZINC000101312344	557288886	/nfs/dbraw/zinc/28/88/86/557288886.db2.gz	UEAWDADDXZQHGK-QZDOXPCSSA-N	0	0	430.551	2.848	40	30		IFEBRN
Cc1ccc(C)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101312929	557289539	/nfs/dbraw/zinc/28/95/39/557289539.db2.gz	DXRZTGNVBZUIHJ-QSDHIIRHSA-N	0	0	430.551	2.984	40	30		IFEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	ZINC000101314633	557289723	/nfs/dbraw/zinc/28/97/23/557289723.db2.gz	VBQQNEUSINWYCT-LNQCCUSDSA-N	0	0	434.514	2.815	40	30		IFEBRN
O=C(CCC1CCCC1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc2c(c1)OCO2	ZINC000101317968	557290983	/nfs/dbraw/zinc/29/09/83/557290983.db2.gz	VGBGGHOZOIXJBL-MSBDTBHYSA-N	0	0	436.555	2.987	40	30		IFEBRN
C=CCN1CCN(C(=O)c2ccc(=O)[nH]n2)[C@@H](Cc2cccc(-c3cccc(F)c3)c2)C1=O	ZINC000072351420	557323038	/nfs/dbraw/zinc/32/30/38/557323038.db2.gz	XLYVBBQMWIDMBM-QFIPXVFZSA-N	0	0	446.482	2.658	40	30		IFEBRN
COC(=O)c1ccc(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1	ZINC000254856951	557336845	/nfs/dbraw/zinc/33/68/45/557336845.db2.gz	YMWMMYFMCBHOMV-RUTCVDLDSA-N	0	0	425.466	2.571	40	30		IFEBRN
CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000222546869	557349644	/nfs/dbraw/zinc/34/96/44/557349644.db2.gz	MQXYQOYAKCYUFP-KRWDZBQOSA-N	0	0	446.485	2.853	40	30		IFEBRN
C=CCSc1nnc(NC(=O)CN(Cc2ccccc2Cl)S(C)(=O)=O)s1	ZINC000224151025	557410555	/nfs/dbraw/zinc/41/05/55/557410555.db2.gz	IFUUGPMQJJUXQT-UHFFFAOYSA-N	0	0	432.980	2.870	40	30		IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccccc1	ZINC000015894563	557466329	/nfs/dbraw/zinc/46/63/29/557466329.db2.gz	FSNVEWXSIOZVMV-DUEIXVORSA-N	0	0	444.578	2.794	40	30		IFEBRN
C#CCN1C(=O)[C@](O)(CC(=O)c2cccc([N+](=O)[O-])c2)c2cc(Br)ccc21	ZINC000017083405	557476429	/nfs/dbraw/zinc/47/64/29/557476429.db2.gz	JUYMPBVGBLEAGS-IBGZPJMESA-N	0	0	429.226	2.798	40	30		IFEBRN
C/C=C/C(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	ZINC000118921240	557494493	/nfs/dbraw/zinc/49/44/93/557494493.db2.gz	RHHFNCUIJAEFFE-QXYLHVFISA-N	0	0	428.525	2.685	40	30		IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@H]1c1ccccc1C	ZINC000004454146	557536170	/nfs/dbraw/zinc/53/61/70/557536170.db2.gz	UYDSZLJNLVFBAW-DCPHZVHLSA-N	0	0	427.497	2.798	40	30		IFEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2O)C[C@H](C)O1	ZINC000059523007	557827247	/nfs/dbraw/zinc/82/72/47/557827247.db2.gz	SUXQIUAVJPSNOQ-ONHWBPOFSA-N	0	0	434.474	2.544	40	30		IFEBRN
CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Br)cc2)[C@]1(C=O)NC(=O)OC(C)(C)C	ZINC000218209543	568740516	/nfs/dbraw/zinc/74/05/16/568740516.db2.gz	PSRYSTLDYZTJBC-CPUCHLNUSA-N	0	0	432.336	2.812	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(OC(C)C)c1)S(C)(=O)=O	ZINC000220106146	568795461	/nfs/dbraw/zinc/79/54/61/568795461.db2.gz	ASFOHWJPQMUORO-UHFFFAOYSA-N	0	0	445.541	2.794	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O	ZINC000220451199	568795838	/nfs/dbraw/zinc/79/58/38/568795838.db2.gz	OHZDSWOYHQFFAE-CYBMUJFWSA-N	0	0	437.468	2.674	40	30		IFEBRN
C=C(Cl)COC(=O)[C@@H](C)OC(=O)/C=C(/Cl)C(=O)O[C@@H](C)C(=O)OCC(=C)Cl	ZINC000008652321	568815329	/nfs/dbraw/zinc/81/53/29/568815329.db2.gz	DUKCIDYLNONMCT-DSSBGTQQSA-N	0	0	443.663	2.564	40	30		IFEBRN
C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCN(C)CC3)c2)cc1	ZINC000216857475	568858691	/nfs/dbraw/zinc/85/86/91/568858691.db2.gz	MHTULEJGYYBHDY-UHFFFAOYSA-N	0	0	429.542	2.748	40	30		IFEBRN
C=CCN1CCN([C@@H](c2nnnn2Cc2cccs2)c2ccc(OC)c(OC)c2)CC1	ZINC000022929808	568859087	/nfs/dbraw/zinc/85/90/87/568859087.db2.gz	WZQFEAXSZAPXGB-OAQYLSRUSA-N	0	0	440.573	2.693	40	30		IFEBRN
COC(=O)C12CC(COS(=O)(=O)c3ccc(C)cc3)(C1)CN2C(=O)OC(C)(C)C	ZINC000575423704	568864151	/nfs/dbraw/zinc/86/41/51/568864151.db2.gz	QTALLWVHOPLTJT-UHFFFAOYSA-N	0	0	425.503	2.643	40	30		IFEBRN
CC(=O)OCC(=O)[C@]12N=C(C)O[C@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C	ZINC000252584961	569182679	/nfs/dbraw/zinc/18/26/79/569182679.db2.gz	FBHSPRKOSMHSIF-YQZRGZCQSA-N	0	0	441.524	2.563	40	30		IFEBRN
CCOC(=O)c1sc(NC(=O)CN2CCN(Cc3ccccc3)CC2)c(C#N)c1C	ZINC000409386027	569287682	/nfs/dbraw/zinc/28/76/82/569287682.db2.gz	QFVCFFMYENCRKL-UHFFFAOYSA-N	0	0	426.542	2.861	40	30		IFEBRN
CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc(N3CCOCC3)cc2)nc1	ZINC000008826351	569290969	/nfs/dbraw/zinc/29/09/69/569290969.db2.gz	ZNRSMOCUHPNOAE-HAVVHWLPSA-N	0	0	431.562	2.785	40	30		IFEBRN
C=CCN(C(=O)CCC(=O)Nc1cc(C)on1)[C@@H](C(=O)NC1CCCC1)c1ccncc1	ZINC000013505789	518730792	/nfs/dbraw/zinc/73/07/92/518730792.db2.gz	ROLIHOPWVNPPMN-JOCHJYFZSA-N	0	0	439.516	2.911	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccc(OC)cc1)S(C)(=O)=O	ZINC000220646705	518941988	/nfs/dbraw/zinc/94/19/88/518941988.db2.gz	SWXGJXOVYLFXQH-FQEVSTJZSA-N	0	0	445.541	2.794	40	30		IFEBRN
C=CCOc1ccc(C(=O)NCCOc2ccc(S(=O)(=O)N3CCCC3)cc2)cc1	ZINC000224328685	519026520	/nfs/dbraw/zinc/02/65/20/519026520.db2.gz	SNHJKLGXQDOYBD-UHFFFAOYSA-N	0	0	430.526	2.845	40	30		IFEBRN
C=CCSc1nnc(NC(=O)CN(C)S(=O)(=O)c2ccc(SC)cc2)s1	ZINC000223616794	519085052	/nfs/dbraw/zinc/08/50/52/519085052.db2.gz	LKQORZZOWNEXPA-UHFFFAOYSA-N	0	0	430.602	2.797	40	30		IFEBRN
CC(=O)N[C@@H](Cc1ccccc1C)C(=O)NC1CCN(c2nc(C)cc(C)c2C#N)CC1	ZINC000013565761	534566921	/nfs/dbraw/zinc/56/69/21/534566921.db2.gz	YKTXPVOJIUSFCJ-QHCPKHFHSA-N	0	0	433.556	2.711	40	30		IFEBRN
CN(CC(=O)NC1(C#Cc2cnc3ccccc3c2)CCCCC1)[C@H]1CCS(=O)(=O)C1	ZINC000019585932	522461163	/nfs/dbraw/zinc/46/11/63/522461163.db2.gz	NGSAQOCUDKPJRQ-NRFANRHFSA-N	0	0	439.581	2.524	40	30		IFEBRN
COc1ccc(C(=O)n2c(=N)c(C#N)c3cc(-c4ccc(OC)cc4)c(C#N)c(N)n32)cc1	ZINC000016217429	523783548	/nfs/dbraw/zinc/78/35/48/523783548.db2.gz	KGFYEIZHIOZAMO-UHFFFAOYSA-N	0	0	438.447	2.919	40	30		IFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc2c(c1)OCO2	ZINC000004789128	523941625	/nfs/dbraw/zinc/94/16/25/523941625.db2.gz	KZWIGPYSXCKUMT-UOXRKKOCSA-N	0	0	441.480	2.980	40	30		IFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(OC)c(O)c1	ZINC000013082606	523943097	/nfs/dbraw/zinc/94/30/97/523943097.db2.gz	ZUHUKYOJROICEJ-LIUKBUMOSA-N	0	0	443.496	2.965	40	30		IFEBRN
COc1ccc(CCN2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101302599	523943563	/nfs/dbraw/zinc/94/35/63/523943563.db2.gz	ODVAWRUYAIXVLI-QSDHIIRHSA-N	0	0	430.551	2.649	40	30		IFEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccc(C)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508364	524018949	/nfs/dbraw/zinc/01/89/49/524018949.db2.gz	ODTFTXXYKQSGMC-ANUZPMASSA-N	0	0	444.578	2.843	40	30		IFEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312590	524383701	/nfs/dbraw/zinc/38/37/01/524383701.db2.gz	SKTLJGHNULCFRC-FGRRUMEVSA-N	0	0	446.550	2.548	40	30		IFEBRN
COc1ccccc1N1C(=NC(=O)Cc2cccc(C)c2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000032504842	524534005	/nfs/dbraw/zinc/53/40/05/524534005.db2.gz	SRIUHTBYTXVSGZ-FGRRUMEVSA-N	0	0	430.551	2.848	40	30		IFEBRN
C[C@@](O)(CS(=O)(=O)c1ccccc1F)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000035644354	525779634	/nfs/dbraw/zinc/77/96/34/525779634.db2.gz	YIUWHKCCUUFPGY-QGZVFWFLSA-N	0	0	430.379	2.880	40	30	in-vitro	IFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000013555298	525948080	/nfs/dbraw/zinc/94/80/80/525948080.db2.gz	GMXGKUIUZPUYLI-PTXCTAAKSA-N	0	0	430.551	2.751	40	30		IFEBRN
O=C(C[C@@H]1[C@]2([N+](=O)[O-])C=CC(=O)[C@@]1([N+](=O)[O-])CN(Cc1ccccc1)C2)c1ccccc1	ZINC000036033893	527145639	/nfs/dbraw/zinc/14/56/39/527145639.db2.gz	QRVOIJURZDHSOJ-AKIFATBCSA-N	0	0	435.436	2.561	40	30		IFEBRN
O=[N+]([O-])c1ccc(Nc2nc(N=NCc3ccccc3F)nc(N3CCOCC3)n2)cc1	ZINC000014920798	527369307	/nfs/dbraw/zinc/36/93/07/527369307.db2.gz	OWFQDTNZRBLXOX-LPYMAVHISA-N	0	0	438.423	2.945	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc2c(c1)OCO2	ZINC000000816142	555562514	/nfs/dbraw/zinc/56/25/14/555562514.db2.gz	PGJRKXDZAYCQCM-RDBACFOTSA-N	0	0	427.453	2.591	40	30		IFEBRN
C#CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC	ZINC000408566120	555908751	/nfs/dbraw/zinc/90/87/51/555908751.db2.gz	MVLDFRIIYHOXJV-OTPBECDQSA-N	0	0	441.871	2.883	40	30		IFEBRN
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccc(OC)c4)c(=O)n32)cc1	ZINC000408731210	556186805	/nfs/dbraw/zinc/18/68/05/556186805.db2.gz	YRUAPSCQNPGUDZ-IMEWXKHHSA-N	0	0	434.517	2.841	40	30		IFEBRN
Oc1cc(O)c(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc1Br	ZINC000408733928	556195580	/nfs/dbraw/zinc/19/55/80/556195580.db2.gz	RXGLKMFOQQURKE-JAIQZWGSSA-N	0	0	448.325	2.692	40	30		IFEBRN
C[C@H]1[C@H](N2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)CCC[C@@H]1C	ZINC000030874585	556514351	/nfs/dbraw/zinc/51/43/51/556514351.db2.gz	GCQSNAMFGIYCLD-WOSRLPQWSA-N	0	0	429.384	2.728	40	30		IFEBRN
C[C@@H]1CCC[C@H](N2CNC(=NS(=O)(=O)c3ccc(Br)cc3)NC2)[C@@H]1C	ZINC000030874590	556514371	/nfs/dbraw/zinc/51/43/71/556514371.db2.gz	GCQSNAMFGIYCLD-IOASZLSFSA-N	0	0	429.384	2.728	40	30		IFEBRN
COc1ccc(CN2C(=NC(=O)Cc3ccc(C)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000032508362	556540120	/nfs/dbraw/zinc/54/01/20/556540120.db2.gz	ODTFTXXYKQSGMC-SFEJASTKSA-N	0	0	444.578	2.843	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000033834204	556568375	/nfs/dbraw/zinc/56/83/75/556568375.db2.gz	DTYKYOVCJZYUAE-DPZKZMLUSA-N	0	0	428.441	2.771	40	30		IFEBRN
Cc1nn(-c2ccccn2)c2c1C(=O)/C(=N/NS(=O)(=O)c1ccc(C)cc1)C(C)(C)C2	ZINC000016310071	556599252	/nfs/dbraw/zinc/59/92/52/556599252.db2.gz	OFGCMTSVYVZVHQ-FLFQWRMESA-N	0	0	437.525	2.984	40	30		IFEBRN
C=CCSc1nnc(NC(=O)CN(c2cc(C)ccc2C)S(=O)(=O)N(C)C)s1	ZINC000224387961	556623203	/nfs/dbraw/zinc/62/32/03/556623203.db2.gz	BAEGSIVXZAJZJE-UHFFFAOYSA-N	0	0	441.604	2.685	40	30		IFEBRN
CCOC1=CC(C=NNC(=N)c2nonc2N)=CC(=NNc2cccc([N+](=O)[O-])c2)C1=O	ZINC000016688222	556626108	/nfs/dbraw/zinc/62/61/08/556626108.db2.gz	KABKEHALWKXJLJ-IIWZNULFSA-N	0	0	439.392	2.819	40	30		IFEBRN
C=CCSc1nnc(NC(=O)[C@@H]2CN(S(C)(=O)=O)c3cc(Cl)ccc3O2)s1	ZINC000225081085	556678051	/nfs/dbraw/zinc/67/80/51/556678051.db2.gz	UNXMLUHOEBANKE-LBPRGKRZSA-N	0	0	446.963	2.635	40	30		IFEBRN
C/C(C/C(C)=N\NS(=O)(=O)c1ccc(C)cc1)=N\NS(=O)(=O)c1ccc(C)cc1	ZINC000017783027	556679198	/nfs/dbraw/zinc/67/91/98/556679198.db2.gz	CQGQHFJZJRDEGY-ARHRGINZSA-N	0	0	436.559	2.702	40	30		IFEBRN
C=CC(C)(C)[C@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@]1(O)C[C@@H]1C(=O)N3CCC[C@H]3C(=O)N12	ZINC000248332081	556680267	/nfs/dbraw/zinc/68/02/67/556680267.db2.gz	IDMNDTVGFAYTCQ-AHVNWGTOSA-N	0	0	449.551	2.998	40	30	biogenic,in-vitro	IFEBRN
C#CCO[C@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@@H]2CO[C@@H](c3ccccc3)O[C@H]21	ZINC000245189458	556683942	/nfs/dbraw/zinc/68/39/42/556683942.db2.gz	JLVHOQREPCMLLM-RCYYMIMJSA-N	0	0	437.492	2.565	40	30		IFEBRN
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CC(=O)Nc2ccccc21)OCCO3	ZINC000001355106	556782034	/nfs/dbraw/zinc/78/20/34/556782034.db2.gz	BOSMGONXRZUKIR-UHFFFAOYSA-N	0	0	432.461	2.955	40	30		IFEBRN
CCN(CC)S(=O)(=O)c1ccc(NC(=O)CO/N=C/C(=O)Nc2ccc(C)cc2)cc1	ZINC000003284925	556808686	/nfs/dbraw/zinc/80/86/86/556808686.db2.gz	RVOIYNFUASZBEY-HYARGMPZSA-N	0	0	446.529	2.605	40	30		IFEBRN
CCOc1cc(C=NNc2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N1CCOCC1	ZINC000409011413	556918216	/nfs/dbraw/zinc/91/82/16/556918216.db2.gz	NHAPSDXBQKEOFI-HMAPJEAMSA-N	0	0	428.445	2.677	40	30		IFEBRN
CCN(CC)c1ccc(/C=N\NC(N)=S)c(OCC(=O)Nc2cccc([N+](=O)[O-])c2)c1	ZINC000409063943	556940609	/nfs/dbraw/zinc/94/06/09/556940609.db2.gz	OBUQUFRZQYQZHJ-UUYOSTAYSA-N	0	0	444.517	2.626	40	30		IFEBRN
CC(C)CN1C(=O)/C(=C/c2ccc(CN(CCC#N)S(C)(=O)=O)o2)SC1=S	ZINC000409125549	556964934	/nfs/dbraw/zinc/96/49/34/556964934.db2.gz	AVTLRHPYBNPGNO-DHDCSXOGSA-N	0	0	427.573	2.812	40	30		IFEBRN
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NC[C@@H]2CCCO2)C1=O	ZINC000409210324	557004841	/nfs/dbraw/zinc/00/48/41/557004841.db2.gz	KBCMTKCCPHIZDF-HAKPAVFJSA-N	0	0	434.901	2.684	40	30		IFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(C)=O)CC[C@]5(C)[C@H]3CC[C@]21C	ZINC000257350167	557010644	/nfs/dbraw/zinc/01/06/44/557010644.db2.gz	VGWHXLPBXXDYHH-JBQPXDSKSA-N	0	0	448.556	2.955	40	30		IFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@@H]2[C@@H]3C[C@@H]4O[C@@]45C[C@H](OC(C)=O)CC[C@]5(C)[C@@H]3CC[C@]21C	ZINC000257350169	557010649	/nfs/dbraw/zinc/01/06/49/557010649.db2.gz	VGWHXLPBXXDYHH-ZIYZUMKBSA-N	0	0	448.556	2.955	40	30		IFEBRN
O=[N+]([O-])c1ccc(Oc2ccc(CN=Nc3ncc(F)c(N4CCOCC4)n3)cc2)nc1	ZINC000409217618	557012290	/nfs/dbraw/zinc/01/22/90/557012290.db2.gz	QUADJPZWLPQBEO-BHGWPJFGSA-N	0	0	439.407	2.994	40	30		IFEBRN
O=C(COc1ccc(/C=C2\SC(=Nc3ccc(F)cc3)NC2=O)cc1)N1CCOCC1	ZINC000409250754	557031370	/nfs/dbraw/zinc/03/13/70/557031370.db2.gz	SAPFTNHOPQDHDP-UYRXBGFRSA-N	0	0	441.484	2.955	40	30		IFEBRN
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1OCC#N	ZINC000409346522	557074905	/nfs/dbraw/zinc/07/49/05/557074905.db2.gz	OSKDHRVWZDVIHV-UHFFFAOYSA-N	0	0	429.230	2.658	40	30		IFEBRN
COc1cc(C=Nn2c(-c3ccccc3)nc3ccccc3c2=O)ccc1OCC(N)=O	ZINC000409404254	557105595	/nfs/dbraw/zinc/10/55/95/557105595.db2.gz	OWQNVCMDQIFOBE-UHFFFAOYSA-N	0	0	428.448	2.818	40	30		IFEBRN
CSC1=NC(=O)C2c3ccccc3N[C@@H](C3=CC(=O)C(=O)C(Br)=C3)N2N1	ZINC000588224915	557151475	/nfs/dbraw/zinc/15/14/75/557151475.db2.gz	URTFZNMBZXQSBM-OAHLLOKOSA-N	0	0	433.287	2.519	40	30		IFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3cccc(Br)c3)N2N1	ZINC000588226826	557153751	/nfs/dbraw/zinc/15/37/51/557153751.db2.gz	APBFTYPZEPFJDH-QGZVFWFLSA-N	0	0	427.327	2.511	40	30		IFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@]12c1ccccc1N(C)C2=O	ZINC000009926782	557194183	/nfs/dbraw/zinc/19/41/83/557194183.db2.gz	RUEFHJCUDIVAIA-OZAJXLCCSA-N	0	0	434.448	2.658	40	30		IFEBRN
CC(N=Nc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccccc1Cl)c1ccccc1	ZINC000096306380	557195850	/nfs/dbraw/zinc/19/58/50/557195850.db2.gz	UZQDPSADTYFUTJ-QFEZKATASA-N	0	0	436.903	2.972	40	30		IFEBRN
Cc1cc(Nc2nc(C(=O)N3CC(F)(F)C3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	ZINC000585293714	557232633	/nfs/dbraw/zinc/23/26/33/557232633.db2.gz	KTHIPYQBGVEMQW-CYBMUJFWSA-N	0	0	433.488	2.779	40	30		IFEBRN
Cc1cc(Nc2nc(C(=O)NC3CCOCC3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	ZINC000585294145	557233861	/nfs/dbraw/zinc/23/38/61/557233861.db2.gz	OTHSZWULFJDIHB-HNNXBMFYSA-N	0	0	441.561	2.597	40	30		IFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@@]3(F)[C@H](O)C[C@@]21C	ZINC000026979180	557253115	/nfs/dbraw/zinc/25/31/15/557253115.db2.gz	OGDQCSZNJSAJKD-BHRNTRPOSA-N	0	0	436.520	2.691	40	30		IFEBRN
COc1ccc(CCN2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302608	557286562	/nfs/dbraw/zinc/28/65/62/557286562.db2.gz	VYVDTADAMCBDTN-SFEJASTKSA-N	0	0	444.578	2.577	40	30		IFEBRN
COc1ccc(OC)c(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101304337	557286815	/nfs/dbraw/zinc/28/68/15/557286815.db2.gz	XALBKCZGXGTXJN-MJJLBULHSA-N	0	0	432.523	2.619	40	30		IFEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	ZINC000101311071	557288599	/nfs/dbraw/zinc/28/85/99/557288599.db2.gz	ZYXNUOOAIYOQDR-NKTAYWHGSA-N	0	0	442.868	2.607	40	30		IFEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	ZINC000101311075	557288605	/nfs/dbraw/zinc/28/86/05/557288605.db2.gz	ZYXNUOOAIYOQDR-FTOQEHEOSA-N	0	0	442.868	2.607	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2C)cc1	ZINC000101311989	557288911	/nfs/dbraw/zinc/28/89/11/557288911.db2.gz	YFADRBXGIOOYPF-YTCPRFGJSA-N	0	0	430.551	2.848	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(C)c(F)c2)cc1	ZINC000101314579	557289726	/nfs/dbraw/zinc/28/97/26/557289726.db2.gz	NGCHLIXWYRLESD-SJYAKKJOSA-N	0	0	448.541	2.987	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(C)c(F)c1	ZINC000101314795	557289807	/nfs/dbraw/zinc/28/98/07/557289807.db2.gz	MHZPBXWDHRMOJO-PFXHXHRVSA-N	0	0	448.541	2.987	40	30		IFEBRN
COC(=O)C(=C(NN)C(=O)Nc1ccc(C)c(C)c1)c1nc2ccc(Cl)cc2[nH]c1=O	ZINC000104297321	557324535	/nfs/dbraw/zinc/32/45/35/557324535.db2.gz	LNYJQMPOOARILC-LBBJGNCOSA-N	0	0	441.875	2.816	40	30		IFEBRN
COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	ZINC000222370325	557336043	/nfs/dbraw/zinc/33/60/43/557336043.db2.gz	RBAINEOXGPSQMF-UHFFFAOYSA-N	0	0	446.485	2.854	40	30		IFEBRN
COc1c2c(cc([C@@H]3c4ccc(O)cc4Oc4nc(N)c(C#N)c(N)c43)c1OC)OCO2	ZINC000085409449	557346353	/nfs/dbraw/zinc/34/63/53/557346353.db2.gz	YRCYRHKVUCZTMQ-HNNXBMFYSA-N	0	0	434.408	2.855	40	30		IFEBRN
CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1ccc2c(c1)OCCO2	ZINC000222671070	557371600	/nfs/dbraw/zinc/37/16/00/557371600.db2.gz	SSWMRUMJMOPZQM-UHFFFAOYSA-N	0	0	429.498	2.709	40	30		IFEBRN
CC1(C)O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@@]4(F)[C@H](O)C[C@]3(C)[C@]2(C(=O)CO)O1	ZINC000118917735	557406018	/nfs/dbraw/zinc/40/60/18/557406018.db2.gz	TZFZVQNBXVBQDC-GPSQPDJPSA-N	0	0	436.520	2.643	40	30		IFEBRN
C=C(C)[C@H]1Cc2c(cc(O)c3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@]2(O)C3=O)O1	ZINC000014829210	557454209	/nfs/dbraw/zinc/45/42/09/557454209.db2.gz	JCJPVNDLAAXNEX-WNHYQHMGSA-N	0	0	426.421	2.513	40	30	biogenic,in-vitro	IFEBRN
COc1ccc(OC)c(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)c1	ZINC000226078431	557804583	/nfs/dbraw/zinc/80/45/83/557804583.db2.gz	DHROSPAZFWSPAZ-UHFFFAOYSA-N	0	0	429.498	2.615	40	30		IFEBRN
C=CCN1C(=O)C(=Cc2cc(I)c(O)c(OC)c2)C(=O)NC1=S	ZINC000034138234	557811078	/nfs/dbraw/zinc/81/10/78/557811078.db2.gz	MSZBKRAPNJJVFX-WEVVVXLNSA-N	0	0	444.250	2.658	40	30		IFEBRN
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccc(O)cc2)C[C@H](C)O1	ZINC000059523014	557827251	/nfs/dbraw/zinc/82/72/51/557827251.db2.gz	LXXBZBFTJMLPCT-GTNFAZHKSA-N	0	0	434.474	2.544	40	30		IFEBRN
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)c1	ZINC000260753528	557852967	/nfs/dbraw/zinc/85/29/67/557852967.db2.gz	ZKBYPTMMJUENKN-INIZCTEOSA-N	0	0	429.498	2.615	40	30		IFEBRN
C=C1C(=O)O[C@@H]2CC(COC(=O)C(C)C)=C([C@@H](C)CCCOC(C)=O)[C@@H](OC(C)=O)[C@@H]12	ZINC000031166115	560090273	/nfs/dbraw/zinc/09/02/73/560090273.db2.gz	AAHSTEUFCXJGIV-NHOOAETJSA-N	0	0	436.501	2.895	40	30	biogenic,in-vitro	IFEBRN
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3cccs3)CC2)s1	ZINC000016008479	568828857	/nfs/dbraw/zinc/82/88/57/568828857.db2.gz	RAEAOPGLNQWONS-UHFFFAOYSA-N	0	0	430.602	2.917	40	30		IFEBRN
C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)c1	ZINC000216863613	568858932	/nfs/dbraw/zinc/85/89/32/568858932.db2.gz	QAVKGPALLLTXMD-UHFFFAOYSA-N	0	0	429.542	2.748	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CCCN(S(=O)(=O)c2ccccc2)C1	ZINC000032955555	568866262	/nfs/dbraw/zinc/86/62/62/568866262.db2.gz	FOZMTXMYFGEVJK-QGZVFWFLSA-N	0	0	427.526	2.642	40	30		IFEBRN
CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Br)cc2)[C@@]1(C=O)NC(=O)OC(C)(C)C	ZINC000225643155	568880096	/nfs/dbraw/zinc/88/00/96/568880096.db2.gz	PSRYSTLDYZTJBC-JJRVBVJISA-N	0	0	432.336	2.812	40	30		IFEBRN
Cc1ccc(-n2c(=O)/c(=C/c3ccc(Cl)cc3)s/c2=C(\C#N)C(=O)N2CCCC2)cc1	ZINC000102963545	568891040	/nfs/dbraw/zinc/89/10/40/568891040.db2.gz	KRBFLOUBDMLPPH-MYQHPHAUSA-N	0	0	449.963	2.986	40	30		IFEBRN
COc1cc(/C=N/NS(=O)(=O)c2ccccc2)cc(I)c1OC	ZINC000062683716	569250051	/nfs/dbraw/zinc/25/00/51/569250051.db2.gz	MERIYISXVMBCJY-LICLKQGHSA-N	0	0	446.266	2.621	40	30		IFEBRN
N#Cc1ccccc1NC(=O)CSc1nnc(CN2CCOCC2)n1-c1ccccc1	ZINC000408543321	569286288	/nfs/dbraw/zinc/28/62/88/569286288.db2.gz	NYKRTWWHWZMJRR-UHFFFAOYSA-N	0	0	434.525	2.702	40	30		IFEBRN
CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccccc3OC)CC2)c(C#N)c1C	ZINC000408554867	569286384	/nfs/dbraw/zinc/28/63/84/569286384.db2.gz	FZINBPYBXZCYAV-UHFFFAOYSA-N	0	0	442.541	2.874	40	30		IFEBRN
COCc1c(Br)c(C)n(CC(=O)Nc2ccc(C(C)=O)cc2)c(=O)c1C#N	ZINC000409369813	569287549	/nfs/dbraw/zinc/28/75/49/569287549.db2.gz	YTTGRIJQRQHJHR-UHFFFAOYSA-N	0	0	432.274	2.779	40	30		IFEBRN
CCOC(=O)c1sc(NC(=O)Cn2c(C)cc(C)c(C#N)c2=O)c(C(=O)OCC)c1C	ZINC000409412468	569287626	/nfs/dbraw/zinc/28/76/26/569287626.db2.gz	NAFPCTJYMLEUAP-UHFFFAOYSA-N	0	0	445.497	2.699	40	30		IFEBRN
COc1ccc([C@@H]2CC(=NO)C[C@@H](c3ccc(OC)cc3)C23C(=O)NC(=O)NC3=O)cc1	ZINC000008893038	569292039	/nfs/dbraw/zinc/29/20/39/569292039.db2.gz	CZSBFAKQNQVHNY-OALUTQOASA-N	0	0	437.452	2.548	40	30		IFEBRN
Cc1ccc(NN=C(C#N)c2nc3ccccc3s2)cc1S(=O)(=O)N1CCOCC1	ZINC000009090449	569293746	/nfs/dbraw/zinc/29/37/46/569293746.db2.gz	QIWXILBIUNVQML-JJIBRWJFSA-N	0	0	441.538	2.965	40	30		IFEBRN
COc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3[O-])=C(O)C(=O)N2CC[NH+](C)C)cc1	ZINC000020310226	569360125	/nfs/dbraw/zinc/36/01/25/569360125.db2.gz	WIYJHRZBFYSQOB-FQEVSTJZSA-N	0	0	426.469	2.549	40	30		IFEBRN
C=CCNC(=S)N/N=C/c1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12	ZINC000003643072	569455559	/nfs/dbraw/zinc/45/55/59/569455559.db2.gz	XEVOIXBWAKIETJ-BHGWPJFGSA-N	0	0	435.509	2.993	40	30		IFEBRN
C#CCO[C@@H]1[C@H](NC(C)=O)[C@H](OCc2ccccc2)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]12	ZINC000069593076	518312777	/nfs/dbraw/zinc/31/27/77/518312777.db2.gz	JLVHOQREPCMLLM-JXQUOSBXSA-N	0	0	437.492	2.565	40	30		IFEBRN
C/C(=N\OCC(=O)Nc1cccc(S(=O)(=O)N(C)c2ccccc2)c1)c1cnn(C)c1	ZINC000096134156	518470654	/nfs/dbraw/zinc/47/06/54/518470654.db2.gz	AUQULNOOKBVXMC-LFVJCYFKSA-N	0	0	441.513	2.625	40	30		IFEBRN
C=CC(C)(C)[C@]12Nc3c(ccc4c3OC(C)(C)C=C4)[C@@]1(O)C[C@H]1C(=O)N3CCC[C@H]3C(=O)N12	ZINC000035270684	518681892	/nfs/dbraw/zinc/68/18/92/518681892.db2.gz	IDMNDTVGFAYTCQ-NKSQBKDSSA-N	0	0	449.551	2.998	40	30	biogenic,in-vitro	IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)Oc1ccc(N(C)S(C)(=O)=O)cc1	ZINC000224786005	518940793	/nfs/dbraw/zinc/94/07/93/518940793.db2.gz	FIEJAPFPWVXRBF-HXUWFJFHSA-N	0	0	445.541	2.794	40	30		IFEBRN
CCC[C@@H](O)O[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	ZINC000021999626	520807949	/nfs/dbraw/zinc/80/79/49/520807949.db2.gz	AHBITDWKGYOVSC-AFFZNOTDSA-N	0	0	432.557	2.556	40	30		IFEBRN
CCOc1ccc([C@@H]2C(C(=O)C=Cc3ccccc3)C(C(=O)OC)=Nc3nnnn32)cc1	ZINC000100248893	521233784	/nfs/dbraw/zinc/23/37/84/521233784.db2.gz	GKIWVYQYGWDRTK-ZGQNHIEXSA-N	0	0	431.452	2.796	40	30		IFEBRN
COc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)cc1	ZINC000012551650	523450599	/nfs/dbraw/zinc/45/05/99/523450599.db2.gz	QOULNQHQJPKDJC-FOKLQQMPSA-N	0	0	438.875	2.580	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1OC	ZINC000101310972	523886777	/nfs/dbraw/zinc/88/67/77/523886777.db2.gz	ULZQMLXVJQUVCC-VAYKLRKYSA-N	0	0	446.550	2.548	40	30		IFEBRN
Cc1cc(C)c2nc(NCCNS(=O)(=O)c3ccc4c(c3)OCCO4)c(C#N)cc2c1	ZINC000035312862	524352454	/nfs/dbraw/zinc/35/24/54/524352454.db2.gz	YPUMDYJDJCCZII-UHFFFAOYSA-N	0	0	438.509	2.885	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000101306311	524378238	/nfs/dbraw/zinc/37/82/38/524378238.db2.gz	QUWNIVBAZVSUEP-NZEUXEMISA-N	0	0	434.514	2.678	40	30		IFEBRN
N#Cc1cc2cc3c(cc2nc1NCCCNS(=O)(=O)c1ccccc1F)OCO3	ZINC000035311918	526581799	/nfs/dbraw/zinc/58/17/99/526581799.db2.gz	DDMISVCMTDNWHG-UHFFFAOYSA-N	0	0	428.445	2.755	40	30		IFEBRN
COc1cc(/C=N/NS(=O)(=O)c2ccccc2[N+](=O)[O-])cc(Br)c1OC	ZINC000034701116	555506960	/nfs/dbraw/zinc/50/69/60/555506960.db2.gz	JKDBYJJUBQHZQC-RQZCQDPDSA-N	0	0	444.263	2.687	40	30		IFEBRN
C#CCOc1c(Cl)cc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC	ZINC000408566118	555908843	/nfs/dbraw/zinc/90/88/43/555908843.db2.gz	MVLDFRIIYHOXJV-FSJXIACGSA-N	0	0	441.871	2.883	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)c(OC)c1	ZINC000003631465	555941792	/nfs/dbraw/zinc/94/17/92/555941792.db2.gz	ZTTUZRARXLILAA-OACQNMCBSA-N	0	0	443.496	2.880	40	30		IFEBRN
C=CCOc1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2OC)S(C)(=O)=O)cc1	ZINC000408615642	555986876	/nfs/dbraw/zinc/98/68/76/555986876.db2.gz	BSAZNHCYIDULFA-UHFFFAOYSA-N	0	0	435.458	2.573	40	30		IFEBRN
C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(C(=O)N3CCOCC3)c2)cc1	ZINC000408693472	556099301	/nfs/dbraw/zinc/09/93/01/556099301.db2.gz	VXWINXLGHHBIHT-UHFFFAOYSA-N	0	0	432.498	2.533	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccc(F)cc1)S(C)(=O)=O	ZINC000408702358	556106145	/nfs/dbraw/zinc/10/61/45/556106145.db2.gz	DTNSWTMZGULEQD-UHFFFAOYSA-N	0	0	433.505	2.926	40	30		IFEBRN
COc1c(O)ccc(C=NN=c2nc(Nc3ccc(F)cc3)[nH]c(N(C)C)n2)c1[N+](=O)[O-]	ZINC000408721075	556147977	/nfs/dbraw/zinc/14/79/77/556147977.db2.gz	KBPOTIOXWHQWQA-UFFVCSGVSA-N	0	0	442.411	2.889	40	30		IFEBRN
COc1cccc(C=c2sc3n(c2=O)[C@@H](c2ccc(N(C)C)cc2)C(C(C)=O)=C(C)N=3)c1	ZINC000408730932	556187183	/nfs/dbraw/zinc/18/71/83/556187183.db2.gz	WILKCBIANVCAAE-YJADQXIJSA-N	0	0	447.560	2.899	40	30		IFEBRN
CCCn1c2nnc(S[C@H](C)C(=O)N[C@](C)(C#N)C(C)C)n2c2ccccc2c1=O	ZINC000009395858	556287536	/nfs/dbraw/zinc/28/75/36/556287536.db2.gz	YYNOKELPFFHMMF-SPLOXXLWSA-N	0	0	426.546	2.989	40	30		IFEBRN
C[C@@H]1[C@@H](C)CCC[C@@H]1N1CNC(=NS(=O)(=O)c2ccc(Br)cc2)NC1	ZINC000030874595	556514331	/nfs/dbraw/zinc/51/43/31/556514331.db2.gz	GCQSNAMFGIYCLD-ZENOOKHLSA-N	0	0	429.384	2.728	40	30		IFEBRN
COc1cc(/C=C2/SC(=S)N(/C=C3/C(=O)C=C(C)OC3=O)C2=O)cc(OC)c1OC	ZINC000031853137	556527158	/nfs/dbraw/zinc/52/71/58/556527158.db2.gz	OTFUGQJRYJEDLQ-DMVONSDUSA-N	0	0	447.490	2.827	40	30		IFEBRN
Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(F)cc2)cc1	ZINC000032507334	556539533	/nfs/dbraw/zinc/53/95/33/556539533.db2.gz	MEFQCUWQWROHFF-SJYAKKJOSA-N	0	0	432.542	2.974	40	30		IFEBRN
O=C(CCCCCN1C(=O)CSC1=S)O/N=C1/NC(=O)C(=Cc2ccco2)S1	ZINC000032597662	556542104	/nfs/dbraw/zinc/54/21/04/556542104.db2.gz	VQWMDPSHRIJHNO-XFXZXTDPSA-N	0	0	439.540	2.718	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000033834205	556568383	/nfs/dbraw/zinc/56/83/83/556568383.db2.gz	DTYKYOVCJZYUAE-VOZBZGINSA-N	0	0	428.441	2.771	40	30		IFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OCC)[C@@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000034092371	556570864	/nfs/dbraw/zinc/57/08/64/556570864.db2.gz	GKONDRLBMCUNPO-FOPRYUNUSA-N	0	0	441.480	2.982	40	30		IFEBRN
CCN(CCNS(C)(=O)=O)c1ccc(/N=C2\C(=O)N(c3ccccc3)N=C2C)c(C)c1	ZINC000016678681	556623481	/nfs/dbraw/zinc/62/34/81/556623481.db2.gz	UOFMHFWNEYTYJW-FLFQWRMESA-N	0	0	441.557	2.866	40	30		IFEBRN
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc3c(c2)OCCO3)cc1	ZINC000224845840	556657829	/nfs/dbraw/zinc/65/78/29/556657829.db2.gz	ZUGPYUHKZZRECK-UHFFFAOYSA-N	0	0	433.482	2.781	40	30		IFEBRN
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	ZINC000224905081	556662186	/nfs/dbraw/zinc/66/21/86/556662186.db2.gz	XMXMUUGXEXRNMS-UHFFFAOYSA-N	0	0	432.498	2.968	40	30		IFEBRN
CSc1ccc(/C=c2/s/c(=C(\C#N)C(=O)N3CCCC3)n(-c3ccccc3)c2=O)cc1	ZINC000003305162	556809169	/nfs/dbraw/zinc/80/91/69/556809169.db2.gz	UUNHQIDHBVQGGD-GGQBFWCMSA-N	0	0	447.585	2.746	40	30		IFEBRN
CC[C@]1(C)NC(=O)N(N=Cc2ccc(OC(=O)c3ccc(OC)cc3)c(OC)c2)C1=O	ZINC000003528364	556817388	/nfs/dbraw/zinc/81/73/88/556817388.db2.gz	CCPWULCYFYILIC-XMHVBLFMSA-N	0	0	425.441	2.977	40	30		IFEBRN
CCOc1cc(/C=C2/S/C(=N/C)N(C)C2=O)c(Br)cc1OCC(=O)OC	ZINC000408930521	556894348	/nfs/dbraw/zinc/89/43/48/556894348.db2.gz	YCVCSIWLULIGJR-AEVILUGTSA-N	0	0	443.319	2.932	40	30		IFEBRN
CCOc1cc(/C=C2/SC(=Nc3ccc(OC)cc3)NC2=O)ccc1OCC(N)=O	ZINC000408965583	556902488	/nfs/dbraw/zinc/90/24/88/556902488.db2.gz	WBSKGJJIHOFNHF-WOJGMQOQSA-N	0	0	427.482	2.850	40	30		IFEBRN
O=[N+]([O-])c1ccc(N2CCCCC2)c(CN=Nc2ncc(F)c(N3CCOCC3)n2)c1	ZINC000409002458	556914767	/nfs/dbraw/zinc/91/47/67/556914767.db2.gz	UZPKHQJLCZCNNV-YDZHTSKRSA-N	0	0	429.456	2.797	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(Cl)ccc1C)S(C)(=O)=O	ZINC000409116063	556962899	/nfs/dbraw/zinc/96/28/99/556962899.db2.gz	TUGAEOOKMHNHEO-UHFFFAOYSA-N	0	0	435.933	2.969	40	30		IFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1F)S(C)(=O)=O	ZINC000222655046	556977187	/nfs/dbraw/zinc/97/71/87/556977187.db2.gz	XMUGLBISCLBBDZ-UHFFFAOYSA-N	0	0	433.505	2.926	40	30		IFEBRN
C=CCc1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)cc(OC)c1O	ZINC000409216436	557011436	/nfs/dbraw/zinc/01/14/36/557011436.db2.gz	LCRBVJYTBZHWGI-LICLKQGHSA-N	0	0	425.416	2.800	40	30		IFEBRN
C#CCOc1c(I)cc(/C=C2/NC(=O)N(CCC)C2=O)cc1OC	ZINC000409222834	557017373	/nfs/dbraw/zinc/01/73/73/557017373.db2.gz	XTTOCPXLJIBZQB-UKTHLTGXSA-N	0	0	440.237	2.615	40	30		IFEBRN
CCOc1cc(C=NN2C(=O)CSC2=S)cc(I)c1OC	ZINC000409330846	557064956	/nfs/dbraw/zinc/06/49/56/557064956.db2.gz	NBIJCLPUMYKWNU-UUASQNMZSA-N	0	0	436.296	2.893	40	30		IFEBRN
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)Nc1nccs1	ZINC000409339317	557074687	/nfs/dbraw/zinc/07/46/87/557074687.db2.gz	TZBUBQNSVZETGP-UHFFFAOYSA-N	0	0	428.543	2.890	40	30		IFEBRN
CCOc1cc(C=NN2C(=O)CSC2=S)cc(Br)c1OCC(=O)OC	ZINC000409346836	557075293	/nfs/dbraw/zinc/07/52/93/557075293.db2.gz	LNRVEEDYXRBYLX-UBKPWBPPSA-N	0	0	447.332	2.594	40	30		IFEBRN
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)NCCc1ccccc1	ZINC000409347010	557075518	/nfs/dbraw/zinc/07/55/18/557075518.db2.gz	PHQAPPYJELVYQQ-UHFFFAOYSA-N	0	0	435.553	2.845	40	30		IFEBRN
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br	ZINC000409352369	557079602	/nfs/dbraw/zinc/07/96/02/557079602.db2.gz	VMNGCBBWTABTIS-LLVKDONJSA-N	0	0	446.257	2.687	40	30		IFEBRN
CC(=O)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1I	ZINC000409352331	557079621	/nfs/dbraw/zinc/07/96/21/557079621.db2.gz	BYUQKEZCCCORQS-UHFFFAOYSA-N	0	0	449.204	2.514	40	30		IFEBRN
CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1O[C@H](C)C(=O)OC	ZINC000409353275	557080362	/nfs/dbraw/zinc/08/03/62/557080362.db2.gz	ZYOLBRGOSJZXCI-GFCCVEGCSA-N	0	0	445.859	2.977	40	30		IFEBRN
CCOC(=O)COc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409355632	557081715	/nfs/dbraw/zinc/08/17/15/557081715.db2.gz	DPVLUZNOFZXWQC-UHFFFAOYSA-N	0	0	446.257	2.689	40	30		IFEBRN
C#CCOc1cc(Br)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC	ZINC000409364352	557083619	/nfs/dbraw/zinc/08/36/19/557083619.db2.gz	XLHSVRLLFJIEIJ-UHFFFAOYSA-N	0	0	428.242	2.767	40	30		IFEBRN
CCCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NN=C1c2ccccc2N(C)C1=O	ZINC000100175496	557111620	/nfs/dbraw/zinc/11/16/20/557111620.db2.gz	AJUIZILUVVHONF-QOCHGBHMSA-N	0	0	445.501	2.808	40	30		IFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3cccc(Br)c3)N2N1	ZINC000588226825	557153702	/nfs/dbraw/zinc/15/37/02/557153702.db2.gz	APBFTYPZEPFJDH-KRWDZBQOSA-N	0	0	427.327	2.511	40	30		IFEBRN
C[C@H]1CCC[C@]2(C)C[C@H]3OC(=O)[C@H](C[N@H+]4C[C@H]5C[C@H](Cn6c(=O)cccc65)C4)[C@H]3[C@@H]3O[C@]312	ZINC000217386766	557168575	/nfs/dbraw/zinc/16/85/75/557168575.db2.gz	GGXUQTMSZWUDNK-DZHGQIFOSA-N	0	0	438.568	2.793	40	30		IFEBRN
CCOCCCNC(=O)c1csc(Nc2cc([C@H]3CCCN(CC#N)C3)nc(C)n2)n1	ZINC000585292757	557230029	/nfs/dbraw/zinc/23/00/29/557230029.db2.gz	AIBJSXAZUSINAY-INIZCTEOSA-N	0	0	443.577	2.845	40	30		IFEBRN
N#CCN1CCC[C@@H](c2cccc(Nc3nc(C(=O)NC4CCOCC4)cs3)n2)C1	ZINC000585292955	557230901	/nfs/dbraw/zinc/23/09/01/557230901.db2.gz	BDPVLHVMNNOYHX-OAHLLOKOSA-N	0	0	426.546	2.893	40	30		IFEBRN
Cc1nc(Nc2nc(C(=O)NC3CCOCC3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	ZINC000585294352	557234259	/nfs/dbraw/zinc/23/42/59/557234259.db2.gz	QFFDOHHWPSVURK-HNNXBMFYSA-N	0	0	441.561	2.597	40	30		IFEBRN
CCOCCCNC(=O)c1csc(Nc2cc(C)nc([C@H]3CCCN(CC#N)C3)n2)n1	ZINC000585294482	557234587	/nfs/dbraw/zinc/23/45/87/557234587.db2.gz	RWWQSIQWFUOMDU-INIZCTEOSA-N	0	0	443.577	2.845	40	30		IFEBRN
N#CCN1CCC[C@H](c2cccc(Nc3nc(C(=O)NCc4ccnnc4)cs3)n2)C1	ZINC000585294709	557257509	/nfs/dbraw/zinc/25/75/09/557257509.db2.gz	UIHNQUXWXSHFRM-INIZCTEOSA-N	0	0	434.529	2.705	40	30		IFEBRN
Cc1ccc(CN2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301908	557286337	/nfs/dbraw/zinc/28/63/37/557286337.db2.gz	BTQHSDWWVSSIBJ-RRQHQGNBSA-N	0	0	432.542	2.974	40	30		IFEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccc(C)cc2)cc1	ZINC000101301661	557286347	/nfs/dbraw/zinc/28/63/47/557286347.db2.gz	XTUQXJZAONZVGJ-ANUZPMASSA-N	0	0	444.578	2.843	40	30		IFEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(C)cc1	ZINC000101302038	557286354	/nfs/dbraw/zinc/28/63/54/557286354.db2.gz	GVTKZUZRDUJVHV-NSUIDEHESA-N	0	0	444.578	2.843	40	30		IFEBRN
COc1ccc(CCN2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101302601	557286626	/nfs/dbraw/zinc/28/66/26/557286626.db2.gz	ODVAWRUYAIXVLI-QZDOXPCSSA-N	0	0	430.551	2.649	40	30		IFEBRN
CCOc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101308957	557287680	/nfs/dbraw/zinc/28/76/80/557287680.db2.gz	HNNGSRAHPMOJIP-YTCPRFGJSA-N	0	0	430.551	2.929	40	30		IFEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(OC)c1	ZINC000101312593	557289231	/nfs/dbraw/zinc/28/92/31/557289231.db2.gz	SKTLJGHNULCFRC-CAYDIFKVSA-N	0	0	446.550	2.548	40	30		IFEBRN
COc1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c(OC)c1	ZINC000101312580	557289255	/nfs/dbraw/zinc/28/92/55/557289255.db2.gz	FGGBSRYTZIGAFZ-AUSANRGPSA-N	0	0	432.523	2.619	40	30		IFEBRN
Cc1ccc(C)c(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101312931	557289526	/nfs/dbraw/zinc/28/95/26/557289526.db2.gz	DXRZTGNVBZUIHJ-QZDOXPCSSA-N	0	0	430.551	2.984	40	30		IFEBRN
CCOc1ccccc1NC(=O)C(NNC(C)(C)C)=C1C(=O)Nc2ccccc2[S@@]1=O	ZINC000104297150	557324284	/nfs/dbraw/zinc/32/42/84/557324284.db2.gz	FQCVZGNUANHBPR-PCJWABTASA-N	0	0	442.541	2.896	40	30		IFEBRN
O=C(/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)cc(Cl)c1)[C@H]1CCCO1	ZINC000105350011	557331203	/nfs/dbraw/zinc/33/12/03/557331203.db2.gz	XEVILXMDARFIPW-JGPPNWPKSA-N	0	0	435.354	2.774	40	30		IFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc2c(c1)OCO2	ZINC000033936438	557380892	/nfs/dbraw/zinc/38/08/92/557380892.db2.gz	OJEZSJGIAHDCQD-CCMJGWDWSA-N	0	0	441.480	2.982	40	30		IFEBRN
COCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(C)cc1	ZINC000004454152	557536177	/nfs/dbraw/zinc/53/61/77/557536177.db2.gz	WQTXBCXWLFPVDC-WNYOCNMUSA-N	0	0	427.497	2.798	40	30		IFEBRN
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2F)C[C@H](C)O1	ZINC000059522950	557827235	/nfs/dbraw/zinc/82/72/35/557827235.db2.gz	DOGGXGPSLFBNJJ-UOXGDLRUSA-N	0	0	436.465	2.978	40	30		IFEBRN
NC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@H]2[C@@H]1S/C(=N\c1ccc(Cl)cc1)N2Cc1ccccc1	ZINC000008296062	560208118	/nfs/dbraw/zinc/20/81/18/560208118.db2.gz	JFGCKJWZZIZXFI-ZJQYEIQWSA-N	0	0	431.945	2.541	40	30	biogenic,in-vitro	IFEBRN
COCCCn1c2nc3c(C)cccn3c(=O)c2cc(C#N)/c1=N/C(=O)/C=C/C=C/SC	ZINC000585139775	568626985	/nfs/dbraw/zinc/62/69/85/568626985.db2.gz	LVKDQPNKTSEUHZ-MKJSQIQSSA-N	0	0	449.536	2.726	40	30		IFEBRN
COc1ccc(OC)c(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)c1	ZINC000222568166	568653239	/nfs/dbraw/zinc/65/32/39/568653239.db2.gz	ZKBYPTMMJUENKN-MRXNPFEDSA-N	0	0	429.498	2.615	40	30		IFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCC(=O)N2)C[C@H](Cc2cccc(-c3ccccc3)c2)C1=O	ZINC000019015393	568852959	/nfs/dbraw/zinc/85/29/59/568852959.db2.gz	YERXZVBVIKHNOK-GOTSBHOMSA-N	0	0	431.536	2.648	40	30		IFEBRN
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)c2cccnc2)CCO1	ZINC000019015999	568853159	/nfs/dbraw/zinc/85/31/59/568853159.db2.gz	PCJKKQFXRTYPKC-AREMUKBSSA-N	0	0	442.519	2.900	40	30		IFEBRN
C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCN(C)CC3)ccc2C)cc1	ZINC000216863577	568859464	/nfs/dbraw/zinc/85/94/64/568859464.db2.gz	IGAHGMDEMGBBBU-UHFFFAOYSA-N	0	0	429.542	2.748	40	30		IFEBRN
C=CCN(c1ccc(C(=O)Nc2ccc(N3CC[NH+](C)CC3)cc2)cc1)S(C)(=O)=O	ZINC000113936399	568866992	/nfs/dbraw/zinc/86/69/92/568866992.db2.gz	KMYDYLIRYNMLDG-UHFFFAOYSA-N	0	0	428.558	2.643	40	30		IFEBRN
N#Cc1ccc(N2C(=O)[C@H]3[C@H](C2=O)N2CCCN2[C@@H]3c2ccc(Br)cc2)cc1	ZINC000102689084	568888168	/nfs/dbraw/zinc/88/81/68/568888168.db2.gz	CBMAMNOFCPYNPT-GUDVDZBRSA-N	0	0	437.297	2.856	40	30		IFEBRN
COc1cc(C=NNc2nc(C)cc(=O)[nH]2)ccc1OS(=O)(=O)c1cc(C)ccc1C	ZINC000014361281	568893227	/nfs/dbraw/zinc/89/32/27/568893227.db2.gz	SCOGQZWZIPCXHQ-WSDLNYQXSA-N	0	0	442.497	2.917	40	30		IFEBRN
CC(=O)OCC(=O)[C@]12N=C(C)O[C@@H]1C[C@@H]1[C@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@H]3[C@@H](O)C[C@@]12C	ZINC000252584960	569182694	/nfs/dbraw/zinc/18/26/94/569182694.db2.gz	FBHSPRKOSMHSIF-MQEYOBKKSA-N	0	0	441.524	2.563	40	30		IFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(OC)c(O)c1	ZINC000019638199	569217429	/nfs/dbraw/zinc/21/74/29/569217429.db2.gz	CMYOFWFVLMKEEQ-FOPRYUNUSA-N	0	0	443.496	2.967	40	30		IFEBRN
COC(=O)c1ccc(S(=O)(=O)NCCNc2nc3cc(C)cc(C)c3cc2C#N)cc1	ZINC000020151376	569336224	/nfs/dbraw/zinc/33/62/24/569336224.db2.gz	ISOYYRJBCIAZSB-UHFFFAOYSA-N	0	0	438.509	2.900	40	30		IFEBRN
CC(C)(C)OC(=O)N[C@]1(C=O)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccccc1	ZINC000218162264	569456554	/nfs/dbraw/zinc/45/65/54/569456554.db2.gz	WIRKZMYCOSNRFC-XQBPLPMBSA-N	0	0	445.493	2.817	40	30		IFEBRN
Cc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c(C)n1-c1ccccc1	ZINC000059514417	569583147	/nfs/dbraw/zinc/58/31/47/569583147.db2.gz	VOBUHKBBMZCZES-KOEQRZSOSA-N	0	0	446.559	3.162	40	30		IFEBRN