smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)C(=O)CC[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	ZINC000095486062	291379545	/nfs/dbraw/zinc/37/95/45/291379545.db2.gz	HUKMOJLAHVSCJE-NAZIUYNRSA-N	0	0	440.536	4.422	1	30	biogenic,in-vitro	IIEFRN
C=C1[C@H]2[C@@H](CO)C[C@@](C(=O)CCc3cccc(-c4cccc(O)c4)c3)(C1(C)C)[C@]2(O)OC	ZINC000085546285	291378039	/nfs/dbraw/zinc/37/80/39/291378039.db2.gz	FUHJMCGSRIWMEM-FQPZXIKYSA-N	0	0	436.548	4.107	1	30	biogenic,in-vitro	IIEFRN
N#CCCn1c(=O)c(CCc2ccccc2)nc2cnc(Oc3cccc(Cl)c3)nc21	ZINC000004238469	562942834	/nfs/dbraw/zinc/94/28/34/562942834.db2.gz	ZLIODBAXNMUKHQ-UHFFFAOYSA-N	0	0	431.883	4.331	1	30		IIEFRN
O=C(CCCCCSc1ccc(NS(=O)(=O)c2ccc(Cl)cc2)cc1)NO	ZINC000013679863	563000783	/nfs/dbraw/zinc/00/07/83/563000783.db2.gz	NJAKNMWHKZEXEZ-UHFFFAOYSA-N	0	0	428.963	4.299	1	30		IIEFRN
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@@](=O)c2ccccc2)c(F)c1	ZINC000013761124	563005136	/nfs/dbraw/zinc/00/51/36/563005136.db2.gz	HOPAKVCSWOPJNE-JGCGQSQUSA-N	0	0	445.519	4.177	1	30		IIEFRN
[NH2+]=C(NCc1ccco1)c1ccc(C(=O)Nc2ccc3c(c2)C[C@@H](CC(=O)[O-])CC3)cc1	ZINC000013910586	563013912	/nfs/dbraw/zinc/01/39/12/563013912.db2.gz	JGWWDWJMZWLSKE-INIZCTEOSA-N	0	0	431.492	4.017	1	30		IIEFRN
C=C(C)[C@@H](O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	ZINC000015122029	563017604	/nfs/dbraw/zinc/01/76/04/563017604.db2.gz	VALTWXVTFHGVHS-UBMAXKKVSA-N	0	0	440.492	4.422	1	30	in-vitro	IIEFRN
O=C(CCCSc1ccc(Cl)c(Cl)c1)NC1(C(=O)NO)Cc2ccccc2C1	ZINC000026382083	563031448	/nfs/dbraw/zinc/03/14/48/563031448.db2.gz	LMNYCZICCBTEFX-UHFFFAOYSA-N	0	0	439.364	4.025	1	30		IIEFRN
COc1ccc(-n2nc(C#C[C@@H](C)N(O)C(=O)C(F)(F)F)cc2-c2ccc(C)cc2)cc1	ZINC000028108302	563050818	/nfs/dbraw/zinc/05/08/18/563050818.db2.gz	VYNUFKNGNAKQTM-MRXNPFEDSA-N	0	0	443.425	4.376	1	30		IIEFRN
COc1cc(CNC(=S)OCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O	ZINC000028458236	563054863	/nfs/dbraw/zinc/05/48/63/563054863.db2.gz	LTNAWFANMYDGNT-UHFFFAOYSA-N	0	0	436.599	4.367	1	30		IIEFRN
CCCCCC[C@H](CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1	ZINC000029389819	563078911	/nfs/dbraw/zinc/07/89/11/563078911.db2.gz	DLSHWTXXGZXIQU-QGZVFWFLSA-N	0	0	427.563	4.025	1	30		IIEFRN
CC(=O)N1c2nc[nH]c(=O)c2NC2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(Cl)cc1Cl	ZINC000040879124	563109659	/nfs/dbraw/zinc/10/96/59/563109659.db2.gz	OWJCPAIAFPTPMF-GOSISDBHSA-N	0	0	447.322	4.240	1	30		IIEFRN
N#CCCCn1c(CN2C(=O)/C(=N/OCC(F)(F)F)c3ccccc32)nc2ccccc21	ZINC000043121674	563118915	/nfs/dbraw/zinc/11/89/15/563118915.db2.gz	ZBIFHEQJLPRYHG-VFCFBJKWSA-N	0	0	441.413	4.170	1	30		IIEFRN
COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1ccccc1C	ZINC000045334412	563131072	/nfs/dbraw/zinc/13/10/72/563131072.db2.gz	WNOLNUDUPBZHRD-UHFFFAOYSA-N	0	0	434.492	4.273	1	30		IIEFRN
O=C1CNC(=S)N1N=C1C[C@H](c2ccc(Cl)cc2)N[C@@H](c2ccc(Cl)cc2)C1	ZINC000045355626	563132602	/nfs/dbraw/zinc/13/26/02/563132602.db2.gz	LXTJGEZBFLIMEE-QZTJIDSGSA-N	0	0	433.364	4.232	1	30		IIEFRN
C[C@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1c(O)ccc2ccccc21	ZINC000049114989	563138771	/nfs/dbraw/zinc/13/87/71/563138771.db2.gz	MQGPNPQECRYIHR-GHONEHJGSA-N	0	0	427.298	4.251	1	30		IIEFRN
O=C(/C=C/c1ccc(/C(=C\c2ccc(OC3CCCC3)cc2)C(=O)NC2CC2)cc1)NO	ZINC000059282959	563146527	/nfs/dbraw/zinc/14/65/27/563146527.db2.gz	VTGUEGKMXRAXID-QUQKUNPASA-N	0	0	432.520	4.346	1	30		IIEFRN
COc1ccc(CNC(=O)[C@@]2(C)Cc3c(nccc3-c3cccc(C(N)=O)c3)O2)cc1OC	ZINC000061895624	563147164	/nfs/dbraw/zinc/14/71/64/563147164.db2.gz	OMVRGQWPHNMZKC-RUZDIDTESA-N	0	0	447.491	4.499	3	30		IIEFRN
CCC=C1C(=O)c2ccccc2C(=O)C1O[C@@]1(CCC)C(=O)c2ccccc2C(=O)C1=O	ZINC000066065905	563157033	/nfs/dbraw/zinc/15/70/33/563157033.db2.gz	ZYYHKDCWWXNTTA-SANMLTNESA-N	0	0	430.456	4.324	1	30		IIEFRN
N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3ccc4ccccc4c3)CC2)cc1	ZINC000066122935	563159258	/nfs/dbraw/zinc/15/92/58/563159258.db2.gz	BHMMHNAJIVGFOS-UHFFFAOYSA-N	0	0	449.558	4.304	1	30		IIEFRN
Cc1cc([C@@H](O)C[N+](=O)[O-])cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1	ZINC000066262703	563160897	/nfs/dbraw/zinc/16/08/97/563160897.db2.gz	LYZSNZICCJSPOZ-IBGZPJMESA-N	0	0	449.423	4.324	1	30		IIEFRN
N#CCC1=NN=C(c2ccc([N+](=O)[O-])cc2)[C@H](CC(=O)c2ccc(Br)cc2)O1	ZINC000071315816	563161839	/nfs/dbraw/zinc/16/18/39/563161839.db2.gz	XNPLQQHYZFTYTQ-KRWDZBQOSA-N	0	0	441.241	4.045	1	30		IIEFRN
CCCC[C@@](C)(O)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000072180171	563166756	/nfs/dbraw/zinc/16/67/56/563166756.db2.gz	VLDUXJUTMLEOGX-NTKDMRAZSA-N	0	0	430.497	4.003	1	30		IIEFRN
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@H]2c2ccc(O)cc2)cc1	ZINC000073129828	563168647	/nfs/dbraw/zinc/16/86/47/563168647.db2.gz	DQTYINWWUYSCPW-HSZRJFAPSA-N	0	0	429.472	4.222	1	30		IIEFRN
C=C(C)/C=C\C(=C)S(=O)(=O)N[C@@H](/C(=C/c1ccco1)[N+](=O)[O-])c1ccc(OC)cc1	ZINC000084757039	563179419	/nfs/dbraw/zinc/17/94/19/563179419.db2.gz	FYGDPWWCZSDJES-YMOUPTNXSA-N	0	0	430.482	4.213	1	30		IIEFRN
CN(C)c1cc[n+]([C@H](/C=C/C(=O)[O-])C(=O)N2c3ccccc3Sc3ccccc32)cc1	ZINC000095593639	563190776	/nfs/dbraw/zinc/19/07/76/563190776.db2.gz	XKNDISMHCYSUTG-YVNCXZRQSA-O	0	0	432.525	4.052	1	30		IIEFRN
Cc1cc(C#N)cc(Cl)c1Nc1nc(Cl)cn([C@@H](COCCF)C2CC2)c1=O	ZINC000095601893	563192969	/nfs/dbraw/zinc/19/29/69/563192969.db2.gz	MSXQPFBFHYBPFZ-HNNXBMFYSA-N	0	0	425.291	4.411	1	30		IIEFRN
Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@@]1(C)O[C@@H]1CCC(C)C)C3	ZINC000085594176	291384856	/nfs/dbraw/zinc/38/48/56/291384856.db2.gz	SKBHDYXJLWDAEW-IECBHUPTSA-N	0	0	430.497	4.026	1	30	biogenic,in-vitro	IIEFRN
COC(=O)c1cc(/N=C/c2ccc(/C=N/c3ccc(O)c(C(=O)OC)c3)cc2)ccc1O	ZINC000012403168	562981834	/nfs/dbraw/zinc/98/18/34/562981834.db2.gz	ARHPTSHNXMEGFT-BKHCZYBLSA-N	0	0	432.432	4.172	1	30		IIEFRN
C=C1CCN([C@@H](CC(C)C)C(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2ccccc21	ZINC000012479195	562982354	/nfs/dbraw/zinc/98/23/54/562982354.db2.gz	GJGHGWKBRWHDQR-NRFANRHFSA-N	0	0	428.554	4.156	3	30		IIEFRN
C=C1CCN([C@@H](CC(C)C)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21	ZINC000012478872	562982374	/nfs/dbraw/zinc/98/23/74/562982374.db2.gz	UOEGPNVJDNLIFW-NRFANRHFSA-N	0	0	447.000	4.479	3	30		IIEFRN
CCCc1[n-]n(-c2ccc([N+](=O)[O-])cc2)c(=O)c1C=[NH+]CCc1ccc(OC)c(OC)c1	ZINC000013555122	562993045	/nfs/dbraw/zinc/99/30/45/562993045.db2.gz	IKAROKZPCVVDII-BUVRLJJBSA-N	0	0	438.484	4.117	1	30		IIEFRN
C#CCNC(=O)C1=C[C@@H](c2csc3ccccc32)C[C@@H](OCc2ccc(CO)cc2)O1	ZINC000013656514	562999396	/nfs/dbraw/zinc/99/93/96/562999396.db2.gz	LIHHXGRJXLTIMU-DVECYGJZSA-N	0	0	433.529	4.074	3	30		IIEFRN
COc1cc2c(cc3c4c(cc5c(c42)OCO5)C(=O)N3CCC=O)c(OC)c1OC(C)C	ZINC000027105530	563039901	/nfs/dbraw/zinc/03/99/01/563039901.db2.gz	VRRHYAKQUPOEOI-UHFFFAOYSA-N	0	0	437.448	4.075	1	30		IIEFRN
COC(=O)N=C1NC[C@@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)N1	ZINC000027706291	563045514	/nfs/dbraw/zinc/04/55/14/563045514.db2.gz	WLDOPIPWANTOGQ-NRFANRHFSA-N	0	0	431.492	4.201	1	30		IIEFRN
CCOP(=O)(OCC)O[C@H]1Cc2c(cccc2N(C)CC#CC#CC(C)(C)C)NC1=O	ZINC000029233607	563076999	/nfs/dbraw/zinc/07/69/99/563076999.db2.gz	KKACVYNFETULQR-NRFANRHFSA-N	0	0	446.484	4.237	1	30		IIEFRN
CCCCCCCC[C@@](Cc1cccnc1)(C(=O)NO)S(=O)(=O)c1ccc(OC)cc1	ZINC000034801918	563087518	/nfs/dbraw/zinc/08/75/18/563087518.db2.gz	IQNGGJYKFADFHE-HSZRJFAPSA-N	0	0	448.585	4.101	1	30		IIEFRN
N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(CO)cc3)C2=S)cc1C(F)(F)F	ZINC000034806849	563087957	/nfs/dbraw/zinc/08/79/57/563087957.db2.gz	BMWPLTWWLWJCHU-UHFFFAOYSA-N	0	0	431.439	4.130	1	30		IIEFRN
Cc1cc(COc2ccc(C(=O)NC3(CC(=O)NO)CCCCC3)cc2)c2ccccc2n1	ZINC000036351974	563093508	/nfs/dbraw/zinc/09/35/08/563093508.db2.gz	VRUYZVHIDJWWTM-UHFFFAOYSA-N	0	0	447.535	4.450	1	30		IIEFRN
C=CCN1C[C@H]2c3[nH]c4ccc(OC)cc4c3C[C@@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040429615	563103263	/nfs/dbraw/zinc/10/32/63/563103263.db2.gz	ZLCBBAFQSVPHMJ-KOSHJBKYSA-N	0	0	433.552	4.163	1	30		IIEFRN
O=C(CCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)c(F)c1)NO	ZINC000040575672	563105303	/nfs/dbraw/zinc/10/53/03/563105303.db2.gz	PQYBERAGEQHOJL-UHFFFAOYSA-N	0	0	427.476	4.323	1	30		IIEFRN
COc1cc(C2=C(c3cc(C)c(OC)c(C)c3)[C@H](OC(C)=O)CC2=O)cc(OC)c1OC	ZINC000040585280	563105462	/nfs/dbraw/zinc/10/54/62/563105462.db2.gz	JBKWPUHKNFNPLJ-LJQANCHMSA-N	0	0	440.492	4.153	1	30		IIEFRN
CCOc1cc(C)cc2c1C(=O)C=C(c1c(C)cc3c(c1OCC)C(=O)C=CC3=O)C2=O	ZINC000043587137	563120940	/nfs/dbraw/zinc/12/09/40/563120940.db2.gz	LVXQBMWGOIRFRS-UHFFFAOYSA-N	0	0	430.456	4.499	1	30		IIEFRN
COC(=O)[C@@H](NC(=O)[C@@H](Nc1ccc(C#N)c2ccccc12)C(C)(C)C)c1ccc(O)cc1	ZINC000045187507	563122867	/nfs/dbraw/zinc/12/28/67/563122867.db2.gz	FVJXYLMGSMWGIL-XZOQPEGZSA-N	0	0	445.519	4.274	1	30		IIEFRN
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)C[C@H]2C[C@@](C)(O)C(=O)O2)C[C@@H](O)C[C@@H]1O	ZINC000003927193	571684801	/nfs/dbraw/zinc/68/48/01/571684801.db2.gz	WMYIVSWWSRCZFA-RWVJFQLJSA-N	0	0	444.612	4.220	1	30	endogenous,in-man	IIEFRN
CC(C)=CC(=O)O/C=C/[C@H]1[C@H](CC(C)=O)C(=O)C(CO)=CC[C@]1(C)CC[C@H]1OC1(C)C	ZINC000095911366	291378171	/nfs/dbraw/zinc/37/81/71/291378171.db2.gz	LGHYIEHTLNHNER-LMBGYOBZSA-N	0	0	432.557	4.076	1	30	biogenic,in-vitro	IIEFRN
COc1ccc(Oc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)cc1	ZINC000004238366	562942833	/nfs/dbraw/zinc/94/28/33/562942833.db2.gz	GVDKSQWXBMSFJS-UHFFFAOYSA-N	0	0	433.855	4.221	1	30		IIEFRN
Cn1cncc1[C@@H](OCc1ccc(C#N)cc1C#Cc1ccccn1)c1ccc(C#N)cc1	ZINC000013554074	562993051	/nfs/dbraw/zinc/99/30/51/562993051.db2.gz	WKAGYWLHSJYLDM-MHZLTWQESA-N	0	0	429.483	4.264	1	30		IIEFRN
Cn1cncc1[C@H](OCc1ccc(C#N)cc1C#Cc1ccccn1)c1ccc(C#N)cc1	ZINC000013554075	562993080	/nfs/dbraw/zinc/99/30/80/562993080.db2.gz	WKAGYWLHSJYLDM-HHHXNRCGSA-N	0	0	429.483	4.264	1	30		IIEFRN
COc1cncc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)c1	ZINC000013679718	563000761	/nfs/dbraw/zinc/00/07/61/563000761.db2.gz	UDTLORPXACRJRN-UONOGXRCSA-N	0	0	433.434	4.112	1	30		IIEFRN
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@@](=O)c2ccccc2C)cc1	ZINC000013761130	563005112	/nfs/dbraw/zinc/00/51/12/563005112.db2.gz	MTMUKLFHGCASKC-YTTGMZPUSA-N	0	0	441.556	4.346	1	30		IIEFRN
CCCCC#C[C@@H]1C=C[C@H](Oc2cc(OC)c(OC)c(OC)c2)[C@@H](COC(=O)OCC)O1	ZINC000013782957	563006915	/nfs/dbraw/zinc/00/69/15/563006915.db2.gz	AMVKWTQCXHLFRT-ZWCUEREDSA-N	0	0	448.512	4.150	1	30		IIEFRN
CC(C)Oc1c(O)c(C(=O)Nc2ccc(NC(=N)N)nc2)cc2cc3ccccc3cc21	ZINC000026168001	563029341	/nfs/dbraw/zinc/02/93/41/563029341.db2.gz	MENLBUIMKCRBIQ-UHFFFAOYSA-N	0	0	429.480	4.038	1	30		IIEFRN
N#CCNC(=O)c1ccc(NCc2cncn2Cc2ccc(C#N)cc2)cc1-c1ccccc1	ZINC000027517584	563042512	/nfs/dbraw/zinc/04/25/12/563042512.db2.gz	HWKQJFNULMENHT-UHFFFAOYSA-N	0	0	446.514	4.336	1	30		IIEFRN
N#Cc1cnc2ccc(NCCN3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000028604120	563059634	/nfs/dbraw/zinc/05/96/34/563059634.db2.gz	SMVPOWYTXTZCMY-UHFFFAOYSA-N	0	0	425.895	4.387	1	30		IIEFRN
COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@@H](OC(C)=O)C2)cc1Cl	ZINC000038733529	563098260	/nfs/dbraw/zinc/09/82/60/563098260.db2.gz	INUHXKDFXPCFGA-SFHVURJKSA-N	0	0	446.883	4.190	1	30		IIEFRN
CC1(C)C(=O)CC[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	ZINC000040420937	563102269	/nfs/dbraw/zinc/10/22/69/563102269.db2.gz	HUKMOJLAHVSCJE-OASIGRBWSA-N	0	0	440.536	4.422	1	30		IIEFRN
CCCCCCCCc1ccc(-c2cc3cn([C@H]4C[C@H](O)[C@@H](CO)O4)c(=O)nc3o2)cc1	ZINC000043397043	563120261	/nfs/dbraw/zinc/12/02/61/563120261.db2.gz	DIDNACAZXCUUSC-MDNUFGMLSA-N	0	0	440.540	4.200	1	30		IIEFRN
C[C@@H]1[C@@]2(CC[C@@](C)(CO)O2)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]12O	ZINC000049033985	563136035	/nfs/dbraw/zinc/13/60/35/563136035.db2.gz	MJWCLSBMPLOHJT-BHRXFIPESA-N	0	0	444.612	4.152	1	30		IIEFRN
CCC=C1C(=O)C2=C(CCCC2)C(=O)C1O[C@@]1(CCC)C(=O)C(=O)C2=C(CCCC2)C1=O	ZINC000066065906	563156998	/nfs/dbraw/zinc/15/69/98/563156998.db2.gz	FRQWJNQRFLUIDW-AREMUKBSSA-N	0	0	438.520	4.210	1	30		IIEFRN
O/N=C(/c1ccnc(Oc2cccc3cnccc32)c1)N1CCN(c2ccccc2)CC1	ZINC000072182758	563167488	/nfs/dbraw/zinc/16/74/88/563167488.db2.gz	RPOYSLSRAIJESS-FVDSYPCUSA-N	0	0	425.492	4.380	1	30		IIEFRN
N#C[C@@H](c1ccc2c(c1)OCO2)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O	ZINC000073351393	563172547	/nfs/dbraw/zinc/17/25/47/563172547.db2.gz	FDBCGCLFQZBTLF-IBGZPJMESA-N	0	0	429.863	4.482	1	30		IIEFRN
CCOC(=O)C1=C(C)NC(=Cc2cc(C)n(-c3ccc(Br)cc3)c2C)C1=O	ZINC000095589551	563189676	/nfs/dbraw/zinc/18/96/76/563189676.db2.gz	INMWBEJPKAKMDH-WOJGMQOQSA-N	0	0	429.314	4.207	1	30		IIEFRN
CCCCCCCCOc1ccc(OC[C@H]2O[C@@H]3OC(C)(C)O[C@@H]3[C@H]3OCO[C@H]32)cc1	ZINC000095591237	563190269	/nfs/dbraw/zinc/19/02/69/563190269.db2.gz	BDXYYUODOUONNO-BMXMUORJSA-N	0	0	436.545	4.423	1	30		IIEFRN
COC(=O)[C@H](CC[C@@H]1C[C@H](OC)N(C(=O)OCc2ccccc2)C1)/N=C/c1ccccc1	ZINC000006040573	562946005	/nfs/dbraw/zinc/94/60/05/562946005.db2.gz	GBRRITNADBFKAB-OJNLFSQSSA-N	0	0	438.524	4.059	1	30		IIEFRN
C#Cc1cccc(C(=O)NCc2nc(-c3cccc(NC(=O)c4ccccn4)c3)oc2C)c1	ZINC000011841476	562979519	/nfs/dbraw/zinc/97/95/19/562979519.db2.gz	DVWRISGAYXFNEX-UHFFFAOYSA-N	0	0	436.471	4.209	1	30		IIEFRN
C=CCN1C[C@H](C)[N@H+]([C@H](c2ccc(C(=O)N(C)CC)cc2)c2cccc(OC)c2)C[C@H]1C	ZINC000022450934	563025574	/nfs/dbraw/zinc/02/55/74/563025574.db2.gz	GWFIDOKEVUDHAB-YZIHRLCOSA-N	0	0	435.612	4.457	1	30		IIEFRN
C=CCc1c2c(cc(C(=O)OC)c1C(=O)OC)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@H]1CC2	ZINC000027525698	563043293	/nfs/dbraw/zinc/04/32/93/563043293.db2.gz	OPKJVTAEJNCUTL-OWAUWMPXSA-N	0	0	428.525	4.172	1	30		IIEFRN
O=C(Cc1ccc(OCc2cccnc2)cc1)N[C@@H](CS)Cc1c[nH]c2ccccc12	ZINC000027710257	563045634	/nfs/dbraw/zinc/04/56/34/563045634.db2.gz	INAOTHCRDDATIZ-OAQYLSRUSA-N	0	0	431.561	4.342	1	30		IIEFRN
CCOC(=O)C(=CC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)OC(C)(C)C)C(C)C	ZINC000028256249	563052369	/nfs/dbraw/zinc/05/23/69/563052369.db2.gz	XGABWCMEKGAZKT-ZPBCLNFZSA-N	0	0	428.529	4.318	1	30		IIEFRN
N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(C(F)(F)F)cc1	ZINC000028529688	563057376	/nfs/dbraw/zinc/05/73/76/563057376.db2.gz	ICAYNNRAEBXXLL-UHFFFAOYSA-N	0	0	442.445	4.008	1	30		IIEFRN
COc1cc(OC)c(N2CCN(c3ccccc3)CC2)cc1C(=O)/C=C/c1ccncc1	ZINC000028871324	563067549	/nfs/dbraw/zinc/06/75/49/563067549.db2.gz	FSBVOBWKHHYDTH-CMDGGOBGSA-N	0	0	429.520	4.322	1	30		IIEFRN
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccco3)OC(=O)[C@H]3O[C@@]312	ZINC000029042388	563072171	/nfs/dbraw/zinc/07/21/71/563072171.db2.gz	IOKOUNZOTKHZGX-OASIGRBWSA-N	0	0	438.520	4.198	1	30		IIEFRN
Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2ccccc2)[C@H](c2ccccc2)C1	ZINC000029128396	563075112	/nfs/dbraw/zinc/07/51/12/563075112.db2.gz	CSBGHDWYVFPBNH-VWLOTQADSA-N	0	0	437.547	4.372	1	30		IIEFRN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](CC(C)C)c1nc2cc(C(F)(F)F)ccc2[nH]1	ZINC000029336605	563078292	/nfs/dbraw/zinc/07/82/92/563078292.db2.gz	QVXRAVFETVTALN-DYVFJYSZSA-N	0	0	442.482	4.343	1	30		IIEFRN
CCCCCC[C@@H](CC(=O)NO)S(=O)(=O)c1ccc(OC)c(OC2CCCC2)c1	ZINC000029389816	563078887	/nfs/dbraw/zinc/07/88/87/563078887.db2.gz	DLSHWTXXGZXIQU-KRWDZBQOSA-N	0	0	427.563	4.025	1	30		IIEFRN
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2c[nH]c3cc(C#N)ccc23)C(F)(F)F)c(C)c1	ZINC000034636656	563086701	/nfs/dbraw/zinc/08/67/01/563086701.db2.gz	FDMHMFIRHWCKNN-LJQANCHMSA-N	0	0	435.471	4.417	1	30		IIEFRN
CCCCCCCCCCCCC[C@H](CC(=O)NO)C(=O)N[C@H](C(=O)NC)C(C)(C)C	ZINC000034801750	563087508	/nfs/dbraw/zinc/08/75/08/563087508.db2.gz	JPKRVTXRYYGNMK-TZIWHRDSSA-N	0	0	441.657	4.476	1	30		IIEFRN
COC(=O)c1ccc(N2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)cc1	ZINC000034806471	563087971	/nfs/dbraw/zinc/08/79/71/563087971.db2.gz	YIMGOTKXGRSQTQ-UHFFFAOYSA-N	0	0	447.438	4.280	1	30		IIEFRN
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cn2cc(C#N)c3ccccc32)C(F)(F)F)c(C)c1	ZINC000035970442	563090558	/nfs/dbraw/zinc/09/05/58/563090558.db2.gz	CPXLOFOGNURDFC-IBGZPJMESA-N	0	0	435.471	4.348	1	30		IIEFRN
Cc1cc(COc2ccc(C(=O)NCC3(C(=O)NO)CCCCC3)cc2)c2ccccc2n1	ZINC000036351995	563093478	/nfs/dbraw/zinc/09/34/78/563093478.db2.gz	VWGRXRDSZRYUEN-UHFFFAOYSA-N	0	0	447.535	4.308	1	30		IIEFRN
Cc1c2cc[nH]c2ccc1Nc1c2cc(/C=C/C(=O)N3CC[C@H](O)C3)sc2ncc1C#N	ZINC000040918946	563111932	/nfs/dbraw/zinc/11/19/32/563111932.db2.gz	HAWYDMHDXJUGRR-AUYOJAJCSA-N	0	0	443.532	4.308	1	30		IIEFRN
CCCn1c(Sc2ccc(C#N)c([N+](=O)[O-])c2)nnc1-c1cc(OC)cc(OC)c1	ZINC000045193572	563124111	/nfs/dbraw/zinc/12/41/11/563124111.db2.gz	QMXZGDIYTPZBIB-UHFFFAOYSA-N	0	0	425.470	4.303	1	30		IIEFRN
C=CCn1c2ccc(C)cc2c2nnc(SCCCn3c4ccccc4[nH]c3=O)nc21	ZINC000045338693	563131753	/nfs/dbraw/zinc/13/17/53/563131753.db2.gz	LGYMQAPQIZMMAT-UHFFFAOYSA-N	0	0	430.537	4.299	1	30		IIEFRN
COc1cc2ncnc(NCc3ccc(F)cc3)c2cc1OCCCCCCC(=O)NO	ZINC000045357284	563132752	/nfs/dbraw/zinc/13/27/52/563132752.db2.gz	CNAYRPIRUOIQNH-UHFFFAOYSA-N	0	0	442.491	4.224	1	30		IIEFRN
CCO[P@](=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO	ZINC000058583411	563145271	/nfs/dbraw/zinc/14/52/71/563145271.db2.gz	PTSHMCCZVCAMNJ-GTYOFVGBSA-N	0	0	436.448	4.141	1	30		IIEFRN
CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(C#CC3CCCCC3)c2)C1=O	ZINC000064512888	563154064	/nfs/dbraw/zinc/15/40/64/563154064.db2.gz	WUXAVDKYNWCPLF-RUZDIDTESA-N	0	0	437.490	4.460	1	30		IIEFRN
Cc1ccc(S(=O)(=O)/C(=C/c2c(O)cc(O)cc2O)C(=O)c2ccc(Cl)cc2)cc1	ZINC000064516647	563154356	/nfs/dbraw/zinc/15/43/56/563154356.db2.gz	HWSHKXSQWPSBJF-CIAFOILYSA-N	0	0	444.892	4.463	1	30		IIEFRN
[O-]C(c1cnc(N2CCN(c3ccc(F)c(F)c3)CC2)s1)(C(F)(F)F)C(F)(F)F	ZINC000064539635	563155079	/nfs/dbraw/zinc/15/50/79/563155079.db2.gz	DLVAVGVFJYDHIS-UHFFFAOYSA-N	0	0	447.351	4.060	1	30		IIEFRN
O=C(Nc1c(F)c(F)c(-c2cccc(OC(F)(F)F)c2)c(F)c1F)c1no[nH]c1=O	ZINC000082153618	563173498	/nfs/dbraw/zinc/17/34/98/563173498.db2.gz	CGEIKBLLWKMFGW-UHFFFAOYSA-N	0	0	437.227	4.150	1	30		IIEFRN
C=CCC(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21	ZINC000095553954	563181122	/nfs/dbraw/zinc/18/11/22/563181122.db2.gz	BMRSXSKRCJEMNY-KRWDZBQOSA-N	0	0	441.549	4.141	1	30		IIEFRN
N#C[C@@H]1[C@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@@H](CO)N1C(=O)Nc1ccc(F)cc1	ZINC000095604920	563193885	/nfs/dbraw/zinc/19/38/85/563193885.db2.gz	RIMLVFYSAWNNSE-SDHSZQHLSA-N	0	0	443.453	4.249	1	30		IIEFRN
COc1ccc(-c2nnc(N=NCc3cccc(O)c3O)nc2-c2ccc(OC)cc2)cc1	ZINC000096935213	563199473	/nfs/dbraw/zinc/19/94/73/563199473.db2.gz	OWDQUHMHKLLNFL-AFUMVMLFSA-N	0	0	443.463	4.080	1	30		IIEFRN
C=C(C)[C@@H](O)Cc1c(O)c(CC=C(C)C)c(O)c2c1O[C@@H](c1ccc(O)c(O)c1)CC2=O	ZINC000014727547	291377690	/nfs/dbraw/zinc/37/76/90/291377690.db2.gz	AZJHCBAWHISFNV-GHTZIAJQSA-N	0	0	440.492	4.204	1	30	biogenic,in-vitro	IIEFRN
C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@H](C(=O)c1c[nH]c2ccccc12)C(C)(C)C	ZINC000003821592	562938839	/nfs/dbraw/zinc/93/88/39/562938839.db2.gz	AAPPTEGQHHRRCP-NJNPRVFISA-N	0	0	441.572	4.242	1	30		IIEFRN
CO/N=C(/C)CCC(=O)OC[C@@H]1O[C@H](c2ccccc2)C=C[C@@H]1Oc1ccc(OC)cc1	ZINC000008035604	562949007	/nfs/dbraw/zinc/94/90/07/562949007.db2.gz	GWQPYXSZVOGASI-VOYKCCRSSA-N	0	0	439.508	4.485	1	30		IIEFRN
CO/N=C(/C)CCC(=O)OC[C@@H]1O[C@H](C#Cc2ccccc2)C=C[C@@H]1Oc1ccc(C)cc1	ZINC000008035639	562949021	/nfs/dbraw/zinc/94/90/21/562949021.db2.gz	NJTHHKQVCFDLLW-SNEQDZQASA-N	0	0	447.531	4.463	1	30		IIEFRN
C=CC[C@H](C(=O)NO)[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)c1cccs1	ZINC000011688041	562979132	/nfs/dbraw/zinc/97/91/32/562979132.db2.gz	LPRBYIANGHPFSM-ZCNNSNEGSA-N	0	0	442.581	4.018	1	30		IIEFRN
CSc1nnc([C@@H]2C[C@@H](S)CN2C(=O)Nc2ccc(F)cc2)n1-c1ccccc1	ZINC000013443274	562986629	/nfs/dbraw/zinc/98/66/29/562986629.db2.gz	ZXKNXENWGSKSTK-SJORKVTESA-N	0	0	429.546	4.406	1	30		IIEFRN
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@](=O)c2ccccc2C)cc1	ZINC000013761131	563005093	/nfs/dbraw/zinc/00/50/93/563005093.db2.gz	MTMUKLFHGCASKC-JGCGQSQUSA-N	0	0	441.556	4.346	1	30		IIEFRN
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@H](Nc2ccccc2)c2ccccc2)CC1	ZINC000013833331	563011761	/nfs/dbraw/zinc/01/17/61/563011761.db2.gz	HBGPXVSHANSTKF-IZZNHLLZSA-N	0	0	439.563	4.342	1	30		IIEFRN
COc1ccc(CNc2nnc(N3CCC(OC)CC3)c3ccc(C#N)cc32)cc1Cl	ZINC000013834369	563011977	/nfs/dbraw/zinc/01/19/77/563011977.db2.gz	MIABHIVQMMZCQM-UHFFFAOYSA-N	0	0	437.931	4.391	1	30		IIEFRN
CCCC(=O)Nc1ccc2[nH]c(C(=O)N3C[C@H]4C[C@@]45C3=CC(=O)c3ccccc35)cc2c1	ZINC000026161797	563029273	/nfs/dbraw/zinc/02/92/73/563029273.db2.gz	HPVMZSNLVFCKCW-AKJBCIBTSA-N	0	0	425.488	4.400	1	30		IIEFRN
C=CCc1c2c(cc(C(=O)OC)c1C(=O)OC)[C@@]1(C)CCC[C@](C)(C(=O)OC)[C@@H]1CC2	ZINC000027525700	563043299	/nfs/dbraw/zinc/04/32/99/563043299.db2.gz	OPKJVTAEJNCUTL-WVQWTBLQSA-N	0	0	428.525	4.172	1	30		IIEFRN
CC1(C)C=C(n2cc(Br)cc(Br)c2=O)c2cc(C#N)ccc2O1	ZINC000027553083	563043563	/nfs/dbraw/zinc/04/35/63/563043563.db2.gz	NMLPUAWOWNTZQC-UHFFFAOYSA-N	0	0	436.103	4.305	1	30		IIEFRN
CC1=C2CCc3cc(C(=O)Oc4ccc(C(=O)NC(C)(C)C)cc4)ccc3N2CCC1=O	ZINC000028352987	563053315	/nfs/dbraw/zinc/05/33/15/563053315.db2.gz	PGSOVLHAXMFDCD-UHFFFAOYSA-N	0	0	432.520	4.434	1	30		IIEFRN
COc1ccc(C#CC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)cnc21	ZINC000028565704	563058129	/nfs/dbraw/zinc/05/81/29/563058129.db2.gz	GMIOVFWOKICUCJ-UHFFFAOYSA-N	0	0	435.434	4.173	1	30		IIEFRN
C=CCNC(=O)[C@@]1(N(C(=O)c2cccnc2)C2CCCCC2)CCCc2cc(OC)ccc21	ZINC000028953452	563069917	/nfs/dbraw/zinc/06/99/17/563069917.db2.gz	RPZLENHCPZBFNP-HHHXNRCGSA-N	0	0	447.579	4.399	1	30		IIEFRN
CC(=O)Nc1ccc(S(=O)(=O)Oc2ccc(C(=O)/C=C/c3ccc(O)cc3)cc2)cc1	ZINC000029038214	563071715	/nfs/dbraw/zinc/07/17/15/563071715.db2.gz	XQVNTELYZRILHY-SYZQJQIISA-N	0	0	437.473	4.014	1	30		IIEFRN
O=C(NO)[C@@H]1CSc2c(-c3ccccc3)c(Cc3cccc4ccccc43)cc(=O)n21	ZINC000029046674	563072608	/nfs/dbraw/zinc/07/26/08/563072608.db2.gz	DIHZVRYMGUIJJW-NRFANRHFSA-N	0	0	428.513	4.412	1	30		IIEFRN
C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2ccc(Cl)c(Cl)c2)cc1OC	ZINC000029126741	563074712	/nfs/dbraw/zinc/07/47/12/563074712.db2.gz	DVWSCQKPHWFLIT-QFIPXVFZSA-N	0	0	446.330	4.064	1	30		IIEFRN
CCOc1cc(C(C)(C)C)ccc1CNC(=S)NCc1ccc(NS(C)(=O)=O)cc1	ZINC000029398989	563079275	/nfs/dbraw/zinc/07/92/75/563079275.db2.gz	QGRARDLFLXROAO-UHFFFAOYSA-N	0	0	449.642	4.330	1	30		IIEFRN
C[C@H]1C(=O)N(CCCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1	ZINC000038148526	563096420	/nfs/dbraw/zinc/09/64/20/563096420.db2.gz	YTFHQLIRKKZGSE-KQMYFLNBSA-N	0	0	425.920	4.249	1	30		IIEFRN
CN(C)/C=N/c1nc(/N=C\N(C)C)c2nc(Sc3ccc(Cl)c(Cl)c3)cnc2n1	ZINC000040368909	563099409	/nfs/dbraw/zinc/09/94/09/563099409.db2.gz	PNQCEOXWZYHHGF-HOCGEZQUSA-N	0	0	449.371	4.321	1	30		IIEFRN
C=CC[C@]1([C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2)C[C@@H](OC)C=CC1=O	ZINC000040422109	563102414	/nfs/dbraw/zinc/10/24/14/563102414.db2.gz	ACAKNZGFODMHDA-GYJSXLPRSA-N	0	0	432.513	4.059	1	30		IIEFRN
CCCCCCCCCCCC[C@H](O)[C@H](CO)NC(=O)Cc1ccc(OC)c(OC)c1	ZINC000044221717	563121832	/nfs/dbraw/zinc/12/18/32/563121832.db2.gz	GJQQQGAYEBMGJL-VXKWHMMOSA-N	0	0	437.621	4.395	1	30		IIEFRN
Cc1cccnc1N1C=C2C(=O)c3ccccc3O[C@H]2C=C1CNC(=O)c1ccc(F)cc1	ZINC000045299758	563129045	/nfs/dbraw/zinc/12/90/45/563129045.db2.gz	XRWVCITYQGXMBV-QHCPKHFHSA-N	0	0	441.462	4.191	1	30		IIEFRN
COC(C)(C)/C=C/C[C@@]1(C)CC=C(CO)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C	ZINC000049068259	563137438	/nfs/dbraw/zinc/13/74/38/563137438.db2.gz	NRPDVSQCYBOWBQ-JPDPOTHHSA-N	0	0	446.584	4.490	1	30		IIEFRN
CCCCCCCCCCCCCCC(=O)C(=O)N[C@H](C(=O)NCC(=O)OC)C(C)C	ZINC000049694756	563139162	/nfs/dbraw/zinc/13/91/62/563139162.db2.gz	YTUSFCGSHYFGGR-QFIPXVFZSA-N	0	0	440.625	4.077	1	30		IIEFRN
Cc1cccc(-c2nn(CC(=O)Nc3cccc(C#N)c3)cc2-c2ccc3nccnc3c2)n1	ZINC000072177257	563165938	/nfs/dbraw/zinc/16/59/38/563165938.db2.gz	UFKUWNXTBACUNF-UHFFFAOYSA-N	0	0	445.486	4.374	1	30		IIEFRN
N#Cc1csc(NC(=O)Cn2c(=O)ccc3cc(C(F)(F)F)ccc32)c1-c1ncco1	ZINC000072181609	563167234	/nfs/dbraw/zinc/16/72/34/563167234.db2.gz	ZLFCYABKBKXJOL-UHFFFAOYSA-N	0	0	444.394	4.247	1	30		IIEFRN
COc1ccc(C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2)S(=O)(=O)Cc2ccccc2)cc1	ZINC000073293597	563171906	/nfs/dbraw/zinc/17/19/06/563171906.db2.gz	WUGPNCQWDOXCIA-PXLXIMEGSA-N	0	0	437.473	4.442	1	30		IIEFRN
C=C1[C@@H](O)CC[C@@]2(C)[C@H]3OC(C)(C)O[C@@H]3C3=C(C)C(=O)C[C@]4(OC(C)(C)O[C@H]4[C@H]12)C3(C)C	ZINC000073369318	563172636	/nfs/dbraw/zinc/17/26/36/563172636.db2.gz	XJGPBSYSHGUSPT-CWWDRGGSSA-N	0	0	446.584	4.059	1	30		IIEFRN
CC1(C)c2[nH]c3cc(C#N)ccc3c2C(=O)c2cc(C3CCN(C4COC4)CC3)ccc21	ZINC000082158106	563173890	/nfs/dbraw/zinc/17/38/90/563173890.db2.gz	BEDCQQQSSFVMSE-UHFFFAOYSA-N	0	0	425.532	4.488	1	30		IIEFRN
CC(C)(C)NC(=O)[C@@H](c1ccc(C#N)cc1)n1c2ccccc2nc(-c2ccccc2)c1=O	ZINC000095568733	563183934	/nfs/dbraw/zinc/18/39/34/563183934.db2.gz	NUWRMWJHSGLYQL-XMMPIXPASA-N	0	0	436.515	4.439	3	30		IIEFRN
COc1ccc(C(=O)c2sc3nc(N)c(C#N)c(-c4ccccc4OC)c3c2N)cc1	ZINC000095597389	563191899	/nfs/dbraw/zinc/19/18/99/563191899.db2.gz	GIVNBJSBVNASSJ-UHFFFAOYSA-N	0	0	430.489	4.248	1	30		IIEFRN
COc1cc(CN=Nc2nnc3c4ccccc4c4ncccc4c3n2)cc(OC)c1OC	ZINC000005856461	562945209	/nfs/dbraw/zinc/94/52/09/562945209.db2.gz	QPBDSPQARCBLHC-LGJNPRDNSA-N	0	0	440.463	4.198	1	30		IIEFRN
C=C1CCN([C@@H](Cc2ccccc2)C(=O)NCc2ccccc2)S(=O)(=O)c2ccccc21	ZINC000012478884	562982372	/nfs/dbraw/zinc/98/23/72/562982372.db2.gz	ZOHHECRIWFWAMO-DEOSSOPVSA-N	0	0	446.572	4.022	3	30		IIEFRN
Cn1cncc1[C@@H](OCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)nc1	ZINC000013489582	562989963	/nfs/dbraw/zinc/98/99/63/562989963.db2.gz	RGMYZJYRYHPFBW-SANMLTNESA-N	0	0	449.470	4.260	1	30		IIEFRN
Cn1cncc1[C@@H](OCc1ccc(C#N)c(-c2cccc(C#N)c2)n1)c1ccc(C#N)cc1	ZINC000013489602	562990015	/nfs/dbraw/zinc/99/00/15/562990015.db2.gz	UXEWFDNBGAQHTL-SANMLTNESA-N	0	0	430.471	4.403	1	30		IIEFRN
C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1	ZINC000013587295	562995637	/nfs/dbraw/zinc/99/56/37/562995637.db2.gz	WAYYMKPBMLBLMG-OAHLLOKOSA-N	0	0	432.480	4.117	1	30		IIEFRN
C=C1CCN([C@H](C(=O)NCc2ccc(Cl)cc2)C(C)C)S(=O)(=O)c2ccccc21	ZINC000013660005	562999548	/nfs/dbraw/zinc/99/95/48/562999548.db2.gz	ILUQJOGSKGSUSY-NRFANRHFSA-N	0	0	432.973	4.089	3	30		IIEFRN
CC(C)(C)c1ccc(CCNC(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1	ZINC000013672850	563000086	/nfs/dbraw/zinc/00/00/86/563000086.db2.gz	VUZCEJJRXIYWBZ-UHFFFAOYSA-N	0	0	437.606	4.113	1	30		IIEFRN
N#C[C@H](c1cccnc1)N1CCN(C(=O)OCC(c2ccccc2)c2ccccc2)CC1	ZINC000013729081	563001589	/nfs/dbraw/zinc/00/15/89/563001589.db2.gz	OVZIRBJNNGDJRT-RUZDIDTESA-N	0	0	426.520	4.233	1	30		IIEFRN
CC(C)C[C@H](N[C@@H](c1ccc(C(=O)c2ccccc2)cc1)C(F)(F)F)C(=O)NCC#N	ZINC000014971268	563016615	/nfs/dbraw/zinc/01/66/15/563016615.db2.gz	YNFROJBIFZUSFU-FPOVZHCZSA-N	0	0	431.458	4.165	1	30		IIEFRN
Cc1cc(C)c(N(C)S(=O)(=O)c2ccc(Sc3ccccc3)cc2)c(C(=O)NO)c1	ZINC000026281525	563030717	/nfs/dbraw/zinc/03/07/17/563030717.db2.gz	RRSNDPJAXNKWJB-UHFFFAOYSA-N	0	0	442.562	4.399	1	30		IIEFRN
COc1cccc2c3nn(CCOS(C)(=O)=O)c4cc5c(c(oc12)c43)C=CC(C)(C)O5	ZINC000026578553	563034036	/nfs/dbraw/zinc/03/40/36/563034036.db2.gz	MSYAAKDDTBIFTA-UHFFFAOYSA-N	0	0	442.493	4.105	1	30		IIEFRN
O=[N+]([O-])c1cc([N+](=O)[O-])c(N=NC(c2ccc(O)cc2)c2ccc(O)cc2)cc1Cl	ZINC000027099677	563039531	/nfs/dbraw/zinc/03/95/31/563039531.db2.gz	PIVWNMNUOAHWRO-UHFFFAOYSA-N	0	0	428.788	4.432	1	30		IIEFRN
COc1ccc(-n2nc(C#CCN(O)C(=O)c3ccncc3)cc2-c2ccc(C)cc2)cc1	ZINC000028087703	563050215	/nfs/dbraw/zinc/05/02/15/563050215.db2.gz	ZCQVKNPBTMNOQD-UHFFFAOYSA-N	0	0	438.487	4.134	1	30		IIEFRN
C=CCNC(=O)[C@H](N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1)C(Cl)(Cl)Cl	ZINC000028953210	563069887	/nfs/dbraw/zinc/06/98/87/563069887.db2.gz	QEODWBSNZSDZTQ-YOEHRIQHSA-N	0	0	440.758	4.326	1	30		IIEFRN
CO/N=C(\C)c1ccc2c(c1)c1c3c(c4c(c1n2C(C)C)CCc1nn(C)cc1-4)C(=O)NC3	ZINC000029041273	563072097	/nfs/dbraw/zinc/07/20/97/563072097.db2.gz	IIHSBRSDVGUWER-IPPBACCNSA-N	0	0	441.535	4.488	1	30		IIEFRN
Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2ccsc2)[C@@H](c2ccccc2)C1	ZINC000029129019	563075319	/nfs/dbraw/zinc/07/53/19/563075319.db2.gz	DOBQBATWARGAHQ-HSZRJFAPSA-N	0	0	443.576	4.434	1	30		IIEFRN
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5sc(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000029404852	563079431	/nfs/dbraw/zinc/07/94/31/563079431.db2.gz	ZZPJZIYVIWPYFT-HROMYWEYSA-N	0	0	432.651	4.473	1	30		IIEFRN
CC(=O)Oc1cc(OC(C)=O)c2c(c1)oc1ccc(C=NNc3ccccc3)cc1c2=O	ZINC000033961002	563085078	/nfs/dbraw/zinc/08/50/78/563085078.db2.gz	ZZDUIRWTNUNWSX-DHRITJCHSA-N	0	0	430.416	4.243	1	30		IIEFRN
O=C1C[C@H](SCCO)/C(=C\C#Cc2ccccc2)[C@H]1[C@H](SCCO)c1ccccc1	ZINC000040519691	563104401	/nfs/dbraw/zinc/10/44/01/563104401.db2.gz	SWNANCWGLJBPGA-TXFKSGAWSA-N	0	0	438.614	4.114	1	30		IIEFRN
CC[C@H]1OC(=O)C2=C1NC1=C(C(=O)COC1(C)C)[C@H]2c1ccc(F)c(Br)c1	ZINC000040764303	563106575	/nfs/dbraw/zinc/10/65/75/563106575.db2.gz	WLRALWDNXQLRMA-ZIAGYGMSSA-N	0	0	436.277	4.337	1	30		IIEFRN
N#Cc1ccc(N2CCN(c3nnc(Cc4ccc(Cl)cc4)c4ccccc43)CC2)nc1	ZINC000040976144	563115376	/nfs/dbraw/zinc/11/53/76/563115376.db2.gz	HZYOJTRPVYPKHR-UHFFFAOYSA-N	0	0	440.938	4.467	1	30		IIEFRN
CCCCCCCCCCOc1ccc(-c2nnn(CCCCc3nn[nH]n3)n2)cc1	ZINC000043409508	563120242	/nfs/dbraw/zinc/12/02/42/563120242.db2.gz	FVBQITUBXMPRLH-UHFFFAOYSA-N	0	0	426.569	4.396	1	30		IIEFRN
CCCCCCCCCCCCCCCCC(=O)COC1C(=O)C(=O)O[C@H]1[C@H](O)CO	ZINC000044118134	563121665	/nfs/dbraw/zinc/12/16/65/563121665.db2.gz	SQHDTDNSJMHYOQ-IRLDBZIGSA-N	0	0	442.593	4.492	1	30		IIEFRN
COc1ccc(F)cc1-c1ccc(C(=O)N2CCCN(c3ccc(C#N)cn3)CC2)cc1	ZINC000045192848	563124009	/nfs/dbraw/zinc/12/40/09/563124009.db2.gz	WDQWEEDODKHMSL-UHFFFAOYSA-N	0	0	430.483	4.120	1	30		IIEFRN
O=C(Nc1ccc([N+](=O)[O-])cc1)c1nn(-c2ccccc2)cc1/N=C/c1cccc(O)c1	ZINC000045337055	563131584	/nfs/dbraw/zinc/13/15/84/563131584.db2.gz	KKSGIQSQQXBMCO-ZVHZXABRSA-N	0	0	427.420	4.489	1	30		IIEFRN
CCCCCCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@H]1C(=O)NO	ZINC000058533842	563144032	/nfs/dbraw/zinc/14/40/32/563144032.db2.gz	FITSVZFOIGFQQI-UGDMGKLASA-N	0	0	446.484	4.043	1	30		IIEFRN
O=C(NO)c1nc2ccccc2c2c1CN(c1ccc(OCc3ccccc3)cc1)C2=O	ZINC000071318825	563162188	/nfs/dbraw/zinc/16/21/88/563162188.db2.gz	AUSYXXOLFARXLL-UHFFFAOYSA-N	0	0	425.444	4.093	1	30		IIEFRN
N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3ccc(F)cc3F)CC2)cc1	ZINC000072186325	563168274	/nfs/dbraw/zinc/16/82/74/563168274.db2.gz	KRGJTEZZIDDFHB-XMMPIXPASA-N	0	0	432.474	4.215	1	30		IIEFRN
O=C(NCc1ccc(C(=O)NO)cc1)c1[nH]c(-c2cccs2)cc1-c1ccc(O)cc1	ZINC000072316584	563168344	/nfs/dbraw/zinc/16/83/44/563168344.db2.gz	LFEKORZSWOREFY-UHFFFAOYSA-N	0	0	433.489	4.165	1	30		IIEFRN
Clc1cc(-c2nc3sc4ccccc4n3c2/C=N/NC2=NCCN2)c(Cl)s1	ZINC000073140095	563168860	/nfs/dbraw/zinc/16/88/60/563168860.db2.gz	NQVODTWQQHAQOK-GZIVZEMBSA-N	0	0	435.365	4.467	1	30		IIEFRN
COc1cc(Cl)c(Nc2nc(C#N)cn([C@@H](COCCF)C3CC3)c2=O)c(Cl)c1	ZINC000095602147	563193055	/nfs/dbraw/zinc/19/30/55/563193055.db2.gz	QCWHIGGQCRDNIC-INIZCTEOSA-N	0	0	441.290	4.111	1	30		IIEFRN
C[C@@H]1[C@@H](OC(=O)c2ccc(F)cc2C(F)(F)F)C(=O)C=CN1C(=O)Oc1ccccc1	ZINC000096938179	563199758	/nfs/dbraw/zinc/19/97/58/563199758.db2.gz	NLCAOKORJROYAN-KZULUSFZSA-N	0	0	437.345	4.356	1	30		IIEFRN
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)[C@H]1OC[C@@H](O)[C@@H]1O	ZINC000100168595	571802703	/nfs/dbraw/zinc/80/27/03/571802703.db2.gz	NWGKJDSIEKMTRX-VCBHMNBGSA-N	0	0	428.610	4.049	1	30	endogenous,in-man	IIEFRN
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@@H]2OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C/C)CC[C@H]1C	ZINC000100777978	571826566	/nfs/dbraw/zinc/82/65/66/571826566.db2.gz	SRBBDMVRDLLMJD-VRSXYLKGSA-N	0	0	430.541	4.298	1	30	endogenous,in-man	IIEFRN
Cn1cncc1[C@H](OCc1ccc(C#N)cc1-c1ccc2c(c1)OCO2)c1ccc(C#N)nc1	ZINC000013489583	562989939	/nfs/dbraw/zinc/98/99/39/562989939.db2.gz	RGMYZJYRYHPFBW-AREMUKBSSA-N	0	0	449.470	4.260	1	30		IIEFRN
CCCCC(C)(C)[C@@H](N=C(NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1	ZINC000013588839	562996065	/nfs/dbraw/zinc/99/60/65/562996065.db2.gz	YZTXIUCAYUNLHB-HXUWFJFHSA-N	0	0	426.952	4.355	1	30		IIEFRN
CC(C)(C)c1ccc(C(=O)NC(=NC(=O)c2ccccc2)Nc2ccc(C(N)=O)cc2)cc1	ZINC000027096271	563039436	/nfs/dbraw/zinc/03/94/36/563039436.db2.gz	WUFUCVUIOGVROM-UHFFFAOYSA-N	0	0	442.519	4.121	1	30		IIEFRN
Cc1ccc(NC(=N[C@H]2COC(C)(C)O[C@H]2c2ccccc2)NC#N)c(Br)c1	ZINC000028373835	563053835	/nfs/dbraw/zinc/05/38/35/563053835.db2.gz	NWAXKBVPKLNYOP-OALUTQOASA-N	0	0	443.345	4.298	1	30		IIEFRN
COc1ccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cc2)cn1	ZINC000028370984	563053854	/nfs/dbraw/zinc/05/38/54/563053854.db2.gz	ATSGTJJGLIGHTK-UHFFFAOYSA-N	0	0	435.487	4.462	1	30		IIEFRN
CC(C)=CC[C@H](OC(=O)Cc1c[nH]c2ccccc12)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000028771368	563064404	/nfs/dbraw/zinc/06/44/04/563064404.db2.gz	KWEFSGAPTWOFSV-QFIPXVFZSA-N	0	0	445.471	4.395	1	30		IIEFRN
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5sc(S(C)(=O)=O)cc5C[C@]4(C)[C@H]3CC[C@@]21C	ZINC000029404850	563079399	/nfs/dbraw/zinc/07/93/99/563079399.db2.gz	ZZPJZIYVIWPYFT-ICKPYGHWSA-N	0	0	432.651	4.473	1	30		IIEFRN
C#C[C@]1(O)CC[C@@H]2[C@@H]3CC[C@H]4Cc5sc(S(C)(=O)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000029404855	563079459	/nfs/dbraw/zinc/07/94/59/563079459.db2.gz	ZZPJZIYVIWPYFT-RXOZFGASSA-N	0	0	432.651	4.473	1	30		IIEFRN
COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)[C@@H](O)C2)cc1OC(C)C	ZINC000038840856	563098476	/nfs/dbraw/zinc/09/84/76/563098476.db2.gz	CUYBGEBFJMZGJL-KZIRDTCISA-N	0	0	443.496	4.014	1	30		IIEFRN
C=C(Br)C(=O)Nc1ccc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000040394737	563100566	/nfs/dbraw/zinc/10/05/66/563100566.db2.gz	WPULTJVQFMYKBI-JXMROGBWSA-N	0	0	446.297	4.456	1	30		IIEFRN
O=C1COCC2=C1[C@H](c1ccc(F)c(Br)c1)C1=C(COC3(CCCC3)C1=O)N2	ZINC000040568448	563105239	/nfs/dbraw/zinc/10/52/39/563105239.db2.gz	XZWCZDHTOLUFGC-KRWDZBQOSA-N	0	0	448.288	4.135	1	30		IIEFRN
COc1ccc(/C=N/c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1	ZINC000040916924	563111454	/nfs/dbraw/zinc/11/14/54/563111454.db2.gz	BFFNNSGRYYWQSW-UFFVCSGVSA-N	0	0	433.522	4.414	1	30		IIEFRN
CC(C)Oc1ccccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1	ZINC000040973271	563115028	/nfs/dbraw/zinc/11/50/28/563115028.db2.gz	PBQHVOJBYCISHX-UHFFFAOYSA-N	0	0	442.523	4.147	1	30		IIEFRN
C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000040976889	563115481	/nfs/dbraw/zinc/11/54/81/563115481.db2.gz	XKUBNAAIQKZMCV-BJMVGYQFSA-N	0	0	446.297	4.456	1	30		IIEFRN
CC[C@@H](Cn1cc(C#N)c2ccccc21)NS(=O)(=O)c1c(N)cc(Cl)cc1Cl	ZINC000043195550	563119268	/nfs/dbraw/zinc/11/92/68/563119268.db2.gz	KLTYQAJNDLZNSD-AWEZNQCLSA-N	0	0	437.352	4.159	1	30		IIEFRN
C=C(C)c1ccc(N2CC[C@H](NS(=O)(=O)/C=C/c3ccc(Cl)s3)C2=O)c(F)c1	ZINC000045347361	563131976	/nfs/dbraw/zinc/13/19/76/563131976.db2.gz	NNZZXQHYOLMHKT-DZZUKKPASA-N	0	0	440.949	4.269	1	30		IIEFRN
COC(C)(C)/C=C/C[C@@]1(C)CC=C(CO)C(=O)[C@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C	ZINC000049068261	563137598	/nfs/dbraw/zinc/13/75/98/563137598.db2.gz	NRPDVSQCYBOWBQ-KAQDVGGXSA-N	0	0	446.584	4.490	1	30		IIEFRN
CCN=C1NC(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@H](C)c1ccc(F)cc1	ZINC000058650452	563145994	/nfs/dbraw/zinc/14/59/94/563145994.db2.gz	SDPVRVXJUYISFJ-CTPANLQCSA-N	0	0	447.514	4.238	1	30		IIEFRN
CCC(=O)N1CCC(NC(=O)Nc2ccc(C(F)(C(F)(F)F)C(F)(F)F)cc2)CC1	ZINC000064540422	563155236	/nfs/dbraw/zinc/15/52/36/563155236.db2.gz	VCRMYMGEPNRPIC-UHFFFAOYSA-N	0	0	443.363	4.499	1	30		IIEFRN
COc1cccc(Nc2nc(Nc3ccc(C#N)nc3)nc(Nc3cccc(OC)c3)n2)c1	ZINC000084687184	563175701	/nfs/dbraw/zinc/17/57/01/563175701.db2.gz	UAIRGAHOSOMCKQ-UHFFFAOYSA-N	0	0	440.467	4.386	1	30		IIEFRN
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2c[nH]c3c2cccc3C#N)C(F)(F)F)c(C)c1	ZINC000088265809	563180395	/nfs/dbraw/zinc/18/03/95/563180395.db2.gz	NHIKVVXPLBWTNX-SFHVURJKSA-N	0	0	435.471	4.417	1	30		IIEFRN
C/C(=N\OCCCCF)c1ccc2nnc(Cc3c(F)cc4ncccc4c3F)n2n1	ZINC000096170373	563195609	/nfs/dbraw/zinc/19/56/09/563195609.db2.gz	QOTAQUQCNCNFEH-VFLNYLIXSA-N	0	0	428.418	4.032	1	30		IIEFRN
O=C(Cc1sc(NN=Cc2cccs2)nc1O)Nc1ccc(Cl)c(Cl)c1	ZINC000013142339	527186238	/nfs/dbraw/zinc/18/62/38/527186238.db2.gz	DCHVGLNMLANBGA-OPCBQMRQSA-N	0	0	427.338	4.005	1	30		IIEFRN
C=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H]2OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C/C)CC[C@H]1C	ZINC000013299782	571695885	/nfs/dbraw/zinc/69/58/85/571695885.db2.gz	SRBBDMVRDLLMJD-RXFXNGCSSA-N	0	0	430.541	4.298	1	30	endogenous,in-man	IIEFRN
CC[C@H](CO)[C@@H](O)C[C@@H](O)[C@@H](C)CC[C@@H](C)CCC[C@@]1(C)[C@@H](CC)C(=O)C=C[C@@]1(C)O	ZINC000014594713	571715207	/nfs/dbraw/zinc/71/52/07/571715207.db2.gz	HDAGCVMZABLHLE-GBDAGCGXSA-N	0	0	440.665	4.262	1	30	endogenous,in-man	IIEFRN
CO[C@@]1([C@@H]2c3ccccc3CCN2C(=O)OC(C)(C)C)C(=O)C(c2ccccc2)=C1N(C)C	ZINC000001860365	562925054	/nfs/dbraw/zinc/92/50/54/562925054.db2.gz	CFCIJWHBXHLKOF-WXVAWEFUSA-N	0	0	448.563	4.462	1	30		IIEFRN
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	ZINC000003978120	562940254	/nfs/dbraw/zinc/94/02/54/562940254.db2.gz	PMISPNORJONCHB-OASIGRBWSA-N	0	0	438.520	4.198	3	30	in-vitro	IIEFRN
CC(=O)Nc1ccc(SC[C@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1	ZINC000013554394	562993016	/nfs/dbraw/zinc/99/30/16/562993016.db2.gz	FEDHYHIWSREKGN-IBGZPJMESA-N	0	0	437.443	4.017	1	30		IIEFRN
N#C[C@@H](c1cccnc1)N1CCN(C(=O)OCC(c2ccccc2)c2ccccc2)CC1	ZINC000013729078	563001627	/nfs/dbraw/zinc/00/16/27/563001627.db2.gz	OVZIRBJNNGDJRT-VWLOTQADSA-N	0	0	426.520	4.233	1	30		IIEFRN
Cc1nnc2n1-c1sc(C#CCOc3cccnc3)cc1C(c1ccccc1Cl)=NC2	ZINC000013821126	563010063	/nfs/dbraw/zinc/01/00/63/563010063.db2.gz	WFBVGLAXUOJHIY-UHFFFAOYSA-N	0	0	445.935	4.467	1	30		IIEFRN
COc1ccc(/C=C/C(=O)c2c(-c3ccccc3)nn(C)c(=O)c2N2CCCCC2)cc1	ZINC000017196017	563021536	/nfs/dbraw/zinc/02/15/36/563021536.db2.gz	PUPYSRAGDHGXRF-DTQAZKPQSA-N	0	0	429.520	4.342	1	30		IIEFRN
COc1cc(OC)c(C(=O)/C=C/c2ccccc2Cl)c([O-])c1CN(C)CCC[NH+](C)C	ZINC000028896999	563068858	/nfs/dbraw/zinc/06/88/58/563068858.db2.gz	USLPZPFTHVQJSD-VAWYXSNFSA-N	0	0	446.975	4.342	1	30		IIEFRN
COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)C[C@@H](C)CC4)cc1OC	ZINC000028949339	563069413	/nfs/dbraw/zinc/06/94/13/563069413.db2.gz	RSZZTZGARUJOQK-LBPRGKRZSA-N	0	0	427.551	4.205	1	30		IIEFRN
C=CCNC(=O)[C@]1(N(CC(C)(C)C)C(=O)c2cccnc2)CCCc2cc(OC)ccc21	ZINC000028953468	563069890	/nfs/dbraw/zinc/06/98/90/563069890.db2.gz	YCCGKLMXLLZRMB-SANMLTNESA-N	0	0	435.568	4.113	1	30		IIEFRN
CC(=O)N1CCC(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCC(C)CC3)c2)CC1	ZINC000029046848	563072623	/nfs/dbraw/zinc/07/26/23/563072623.db2.gz	LXNSFOLMNZRZMW-UHFFFAOYSA-N	0	0	434.540	4.366	1	30		IIEFRN
C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2cccc(Cl)c2Cl)cc1OC	ZINC000029126109	563074602	/nfs/dbraw/zinc/07/46/02/563074602.db2.gz	XAJPMOHVXZGOET-JOCHJYFZSA-N	0	0	446.330	4.064	1	30		IIEFRN
Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2ccccc2)[C@@H](c2ccccc2)C1	ZINC000029128395	563075140	/nfs/dbraw/zinc/07/51/40/563075140.db2.gz	CSBGHDWYVFPBNH-RUZDIDTESA-N	0	0	437.547	4.372	1	30		IIEFRN
N#CCCCNC(N)=NC(=O)Cn1c(-c2ccccc2)ccc1C12CC3CC(CC(C3)C1)C2	ZINC000029130120	563075460	/nfs/dbraw/zinc/07/54/60/563075460.db2.gz	SBURTOXJOBDAJO-UHFFFAOYSA-N	0	0	443.595	4.358	1	30		IIEFRN
N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(O)cc3F)C2=S)cc1C(F)(F)F	ZINC000034806475	563087982	/nfs/dbraw/zinc/08/79/82/563087982.db2.gz	STEOIDKTSDJLHB-UHFFFAOYSA-N	0	0	435.402	4.483	1	30		IIEFRN
Cn1c(CN(Cc2ccccc2)Cc2ccccc2)nc2cc(/C=C/C(=O)NO)ccc21	ZINC000036410051	563095153	/nfs/dbraw/zinc/09/51/53/563095153.db2.gz	YQXILKJGVOJFGC-FYWRMAATSA-N	0	0	426.520	4.294	1	30		IIEFRN
COc1ccc(CC=C(N=Nc2nc3ccccc3c(=O)n2C)c2ccccc2)cc1OC	ZINC000040846491	563107492	/nfs/dbraw/zinc/10/74/92/563107492.db2.gz	TVOIBTJSCCYECN-HWSJZFCISA-N	0	0	440.503	4.480	1	30		IIEFRN
COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1cccc(C)c1	ZINC000045254873	563127137	/nfs/dbraw/zinc/12/71/37/563127137.db2.gz	TUIHPOJHPHHVOK-UHFFFAOYSA-N	0	0	434.492	4.273	1	30		IIEFRN
O=C1C=CC(=O)c2c1ncn2C[C@@H]1CN1C(c1ccccc1)(c1ccccc1)c1ccccc1	ZINC000049053317	563137016	/nfs/dbraw/zinc/13/70/16/563137016.db2.gz	NASRDRWUOMAFBA-IFIVVKAWSA-N	0	0	445.522	4.495	1	30		IIEFRN
CCCCCCCCC(=O)N1CCN([C@@H](CC)c2nc3ccccc3c(=O)n2C)CC1	ZINC000049709214	563139117	/nfs/dbraw/zinc/13/91/17/563139117.db2.gz	ANTQUTYLUVJNQE-QFIPXVFZSA-N	0	0	426.605	4.279	1	30		IIEFRN
CCCCCCCCCCCCNC(=O)C[C@@H](NC(=O)/C=C/c1ccccc1)C(=O)NO	ZINC000049756666	563139251	/nfs/dbraw/zinc/13/92/51/563139251.db2.gz	WNTWFQPDGSSCIF-CRGRJFMMSA-N	0	0	445.604	4.117	1	30		IIEFRN
CC(C)CC#C[C@@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F	ZINC000084689785	563176216	/nfs/dbraw/zinc/17/62/16/563176216.db2.gz	JTRCVYFIPTWBIX-HXUWFJFHSA-N	0	0	425.472	4.311	1	30		IIEFRN
O=C1N/C(=N\c2nnc(-c3ccc(F)cc3)s2)S/C1=C\c1ccc([N+](=O)[O-])cc1	ZINC000096932931	563198959	/nfs/dbraw/zinc/19/89/59/563198959.db2.gz	CYVGIKRUSWHFOQ-ZROIWOOFSA-N	0	0	427.442	4.144	1	30		IIEFRN
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@H]2OC(=O)/C(C)=C\C)[C@@H](OC(=O)/C(C)=C\C)CC[C@@H]1C	ZINC000033831622	291378003	/nfs/dbraw/zinc/37/80/03/291378003.db2.gz	SRBBDMVRDLLMJD-TUWXXBSTSA-N	0	0	430.541	4.298	1	30	biogenic,in-vitro	IIEFRN
COc1ccc(OC)c(C#Cc2ccc(OC)c(C(=O)NCCc3ccc(F)cc3)c2)c1	ZINC000001662725	562924315	/nfs/dbraw/zinc/92/43/15/562924315.db2.gz	CUCVNURZABUGNU-UHFFFAOYSA-N	0	0	433.479	4.224	1	30		IIEFRN
N#CCCn1c(=O)c(-c2cc(F)cc(F)c2)nc2cnc(Oc3cccc(Cl)c3)nc21	ZINC000004238485	562942826	/nfs/dbraw/zinc/94/28/26/562942826.db2.gz	BBWAZDKBYOFPHO-UHFFFAOYSA-N	0	0	439.809	4.491	1	30		IIEFRN
COC(=O)C/C=C\[C@@H](C)[C@@H](/C=N\O[C@@H](C)CN1CCCCc2nc(C)c(C)cc21)OC	ZINC000007998416	562948784	/nfs/dbraw/zinc/94/87/84/562948784.db2.gz	AIEBPYISGPAQIU-GVVBTTHSSA-N	0	0	431.577	4.002	1	30		IIEFRN
CC(=O)Nc1ccc(SC[C@@](C)(O)C(=O)Nc2ccc(C#N)c(C(F)(F)F)c2)cc1	ZINC000013554396	562993022	/nfs/dbraw/zinc/99/30/22/562993022.db2.gz	FEDHYHIWSREKGN-LJQANCHMSA-N	0	0	437.443	4.017	1	30		IIEFRN
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@](=O)c2ccccc2)cc1	ZINC000013746767	563004001	/nfs/dbraw/zinc/00/40/01/563004001.db2.gz	VOTCSLPLSNWCIJ-HKBQPEDESA-N	0	0	427.529	4.038	1	30		IIEFRN
COc1cc(OC)c(C(=O)/C=C/c2ccc(C(=O)N(C)c3nccs3)cc2)c(OC)c1	ZINC000013827247	563010579	/nfs/dbraw/zinc/01/05/79/563010579.db2.gz	SXSWDYXXEAMTHN-JXMROGBWSA-N	0	0	438.505	4.342	1	30		IIEFRN
CC(C)(C)C(=O)NCc1ccc(NC(=O)N(C[C@@H](O)c2cccc(C#N)c2)C2CCC2)cc1	ZINC000026653607	563034680	/nfs/dbraw/zinc/03/46/80/563034680.db2.gz	FGGZAFQDWZTBPP-HSZRJFAPSA-N	0	0	448.567	4.341	1	30		IIEFRN
C#C/C=C(/c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1)c1cccc(C(F)(F)F)c1	ZINC000027308462	563041278	/nfs/dbraw/zinc/04/12/78/563041278.db2.gz	BVHAUFWVAAAUTR-UBKPWBPPSA-N	0	0	433.455	4.289	1	30		IIEFRN
COc1ccc(OC)c(C(=O)OCC(C)(C)C=C2C(=O)c3ccccc3C(=O)C2OC)c1	ZINC000028457505	563054824	/nfs/dbraw/zinc/05/48/24/563054824.db2.gz	MKEMOKAPUGMSST-UHFFFAOYSA-N	0	0	438.476	4.257	1	30		IIEFRN
CC(Cl)(Cl)[C@H](N=C(NC#N)Nc1ccccc1F)NC(=O)c1ccc(Cl)cc1	ZINC000028866359	563067222	/nfs/dbraw/zinc/06/72/22/563067222.db2.gz	LMCBQWWZXUAFOK-INIZCTEOSA-N	0	0	442.709	4.268	1	30		IIEFRN
CCc1nn(CN2CCOCC2)c(=S)n1/N=C/c1ccc(-c2ccc(Cl)cc2)o1	ZINC000031905546	563083861	/nfs/dbraw/zinc/08/38/61/563083861.db2.gz	BHLLLKNFZSZSOA-LPYMAVHISA-N	0	0	431.949	4.062	1	30		IIEFRN
C=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3c(C)noc3C)cc2s1	ZINC000033507017	563084620	/nfs/dbraw/zinc/08/46/20/563084620.db2.gz	RUQKRDHUQIDXIQ-UHFFFAOYSA-N	0	0	432.527	4.158	1	30		IIEFRN
COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)C(=O)[C@H](OC(C)=O)C2)cc1Cl	ZINC000038733526	563098266	/nfs/dbraw/zinc/09/82/66/563098266.db2.gz	INUHXKDFXPCFGA-GOSISDBHSA-N	0	0	446.883	4.190	1	30		IIEFRN
COc1ccc(C2=C(c3cc(OC)c(OC)c(OC)c3)/C(=N\O)[C@H](O)C2)cc1OC(C)C	ZINC000038840855	563098474	/nfs/dbraw/zinc/09/84/74/563098474.db2.gz	CUYBGEBFJMZGJL-NPPSCJOGSA-N	0	0	443.496	4.014	1	30		IIEFRN
CS(=O)(=O)c1ccc([C@@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1	ZINC000039299563	563099075	/nfs/dbraw/zinc/09/90/75/563099075.db2.gz	OXJGQTIVCHEXQS-QHCPKHFHSA-N	0	0	436.508	4.053	1	30	in-vitro	IIEFRN
C#CCCCOc1ccc(OC)cc1CCNC(=S)Nc1ccc(Br)cn1	ZINC000040391069	563099771	/nfs/dbraw/zinc/09/97/71/563099771.db2.gz	OHDRZXZUBJYHNL-UHFFFAOYSA-N	0	0	448.386	4.174	1	30		IIEFRN
CC[C@@H]1OC(=O)C2=C1NC1=C(C(=O)C(C)(C)OC1)[C@H]2c1ccc(F)c(Br)c1	ZINC000040617120	563105651	/nfs/dbraw/zinc/10/56/51/563105651.db2.gz	PIRPMAZXSSPTGR-UONOGXRCSA-N	0	0	436.277	4.337	1	30		IIEFRN
CCOC(=O)C=CC(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1	ZINC000040847442	563107694	/nfs/dbraw/zinc/10/76/94/563107694.db2.gz	LYLKDBBQYSLSHM-VQHVLOKHSA-N	0	0	440.297	4.367	1	30		IIEFRN
CS(=O)(=O)c1ccc([C@H](CCNC(=O)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1	ZINC000042989808	563116367	/nfs/dbraw/zinc/11/63/67/563116367.db2.gz	OXJGQTIVCHEXQS-HSZRJFAPSA-N	0	0	436.508	4.053	1	30		IIEFRN
C=CCCCO/N=C1\c2ccccc2N(Cc2nc3ccccc3n2CCCOC)C1=O	ZINC000043020920	563117158	/nfs/dbraw/zinc/11/71/58/563117158.db2.gz	NBWCNJJJTJXFPK-SOYKGTTHSA-N	0	0	432.524	4.307	1	30		IIEFRN
CC(C)ON([C@@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1	ZINC000043075520	563118307	/nfs/dbraw/zinc/11/83/07/563118307.db2.gz	UMEYNLZNXJZVAP-JOCHJYFZSA-N	0	0	448.585	4.338	1	30		IIEFRN
Cc1ccc(C(=O)C(=C2NCCN2)c2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)cc1	ZINC000045336544	563131530	/nfs/dbraw/zinc/13/15/30/563131530.db2.gz	YNJNVPZJNPXMAP-UHFFFAOYSA-N	0	0	431.710	4.443	1	30		IIEFRN
Cc1ccc2nc(/N=C3\C(=O)N(CN4CCOCC4)c4cccc(Cl)c43)sc2c1	ZINC000045387135	563133917	/nfs/dbraw/zinc/13/39/17/563133917.db2.gz	UTCNMBDMKWBRRP-CLCOLTQESA-N	0	0	426.929	4.015	1	30		IIEFRN
COc1ccc(CNC(=O)[C@]2(C)Cc3c(nccc3-c3cccc(C(N)=O)c3)O2)cc1OC	ZINC000061895625	563147159	/nfs/dbraw/zinc/14/71/59/563147159.db2.gz	OMVRGQWPHNMZKC-VWLOTQADSA-N	0	0	447.491	4.499	3	30		IIEFRN
N#Cc1cccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)CCc3ccccc3)on2)c1	ZINC000061926644	563149957	/nfs/dbraw/zinc/14/99/57/563149957.db2.gz	NYNKJZZRDUAAQO-JOCHJYFZSA-N	0	0	428.492	4.485	3	30		IIEFRN
Cc1cccc(-c2c(-c3ccc4nccnc4c3)cnn2CC(=O)Nc2cccc(C#N)c2)n1	ZINC000072182746	563167492	/nfs/dbraw/zinc/16/74/92/563167492.db2.gz	MEFCHFPHRIKGHY-UHFFFAOYSA-N	0	0	445.486	4.374	1	30		IIEFRN
Cc1oc(=O)c2c(c1C)O[C@@]1(C2)C(C)=C[C@H](O)[C@H]2[C@@]1(C)CC[C@H]1C(C)=CC(=O)C=C[C@@]12C	ZINC000072937915	563168529	/nfs/dbraw/zinc/16/85/29/563168529.db2.gz	JTYNVLZPECDEQA-RLHAFYHFSA-N	0	0	436.548	4.375	1	30		IIEFRN
COC1=C(OC)C(=O)C(Cc2c(-c3ccccc3)nc3sc(Cl)cn23)=C(C)C1=O	ZINC000073334458	563172569	/nfs/dbraw/zinc/17/25/69/563172569.db2.gz	AMMQHJLNQBHIJM-UHFFFAOYSA-N	0	0	428.897	4.231	1	30		IIEFRN
CC(C)=CC[C@@]12OC[C@@H]3C[C@@H](C=C4C(=O)c5c(O)cc6c(c5O[C@]431)C=CC(C)(C)O6)C2=O	ZINC000095591597	563190264	/nfs/dbraw/zinc/19/02/64/563190264.db2.gz	CDIIOQLRYIQLOZ-JBWNBHLOSA-N	0	0	434.488	4.161	1	30		IIEFRN
CN1c2ccc(-c3ccc(C#N)cc3)cc2[C@@H]2[C@@H](CCN2C(=O)NC2CCCCC2)[C@@H]1CO	ZINC000095605659	563194047	/nfs/dbraw/zinc/19/40/47/563194047.db2.gz	MIWAUFFKUHGDHT-HRNNMHKYSA-N	0	0	444.579	4.441	1	30		IIEFRN
N#C[C@@H]1[C@H](c2ccccc2/C=C/c2ccccc2)[C@H](CO)N1S(=O)(=O)c1ccc(F)cc1	ZINC000095667737	563194415	/nfs/dbraw/zinc/19/44/15/563194415.db2.gz	DKMNJECFBAVXOC-HDHZQAEQSA-N	0	0	448.519	4.037	1	30		IIEFRN
CC[C@H](CO)[C@H](O)C[C@@H](O)[C@@H](C)CC[C@@H](C)CCC[C@@]1(C)[C@@H](CC)C(=O)C=C[C@@]1(C)O	ZINC000014594715	571714998	/nfs/dbraw/zinc/71/49/98/571714998.db2.gz	HDAGCVMZABLHLE-FJFKVFANSA-N	0	0	440.665	4.262	1	30	endogenous,in-man	IIEFRN
CC[C@@H](CO)[C@H](O)C[C@@H](O)[C@@H](C)CC[C@@H](C)CCC[C@@]1(C)[C@@H](CC)C(=O)C=C[C@@]1(C)O	ZINC000014594714	571715209	/nfs/dbraw/zinc/71/52/09/571715209.db2.gz	HDAGCVMZABLHLE-SPGUKOCWSA-N	0	0	440.665	4.262	1	30	endogenous,in-man	IIEFRN
C=CC[C@@]1([C@H](C)[C@@H](OC(C)=O)c2cc(OC)c(OC)c(OC)c2)C[C@@H](OC)CCC1=O	ZINC000005811340	562944785	/nfs/dbraw/zinc/94/47/85/562944785.db2.gz	CNQSJNINBFUEMD-XURZRZSSSA-N	0	0	434.529	4.283	1	30		IIEFRN
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@](=O)c2ccccc2)c(F)c1	ZINC000013761125	563005102	/nfs/dbraw/zinc/00/51/02/563005102.db2.gz	HOPAKVCSWOPJNE-YTTGMZPUSA-N	0	0	445.519	4.177	1	30		IIEFRN
COc1ccc(-n2c(SCC#N)nc3sc4c(c3c2=O)C[C@H](C)CC4)cc1OC	ZINC000028949337	563069416	/nfs/dbraw/zinc/06/94/16/563069416.db2.gz	RSZZTZGARUJOQK-GFCCVEGCSA-N	0	0	427.551	4.205	1	30		IIEFRN
CO/N=C(\C=C\c1ccc(O)c(OC)c1)CC(/C=C/c1ccc(O)c(OC)c1)=N/OC	ZINC000029128499	563075122	/nfs/dbraw/zinc/07/51/22/563075122.db2.gz	WRSWJYJQKZFELE-JBDXEPMISA-N	0	0	426.469	4.237	1	30		IIEFRN
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)COC(=O)C(C)(C)O)C[C@@H](O)C[C@@H]1O	ZINC000029545542	563081683	/nfs/dbraw/zinc/08/16/83/563081683.db2.gz	SBRTXUULDHLGFL-LBZBXKOVSA-N	0	0	432.601	4.078	1	30		IIEFRN
C#CCOc1c(OC)cc(/C=C/C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)cc1OC	ZINC000034853310	563088273	/nfs/dbraw/zinc/08/82/73/563088273.db2.gz	CVYOHOFSMHPXTO-GFULKKFKSA-N	0	0	438.476	4.037	1	30		IIEFRN
CC[C@H]1C(=O)N(CCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1	ZINC000038148616	563096429	/nfs/dbraw/zinc/09/64/29/563096429.db2.gz	WOCYCYVDERBJIY-RBGNBHCBSA-N	0	0	425.920	4.249	1	30		IIEFRN
CC(=O)C1=CC[C@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1	ZINC000038269109	563097248	/nfs/dbraw/zinc/09/72/48/563097248.db2.gz	CLKMUZWSLSZZRK-HXUWFJFHSA-N	0	0	434.355	4.409	3	30		IIEFRN
N#Cc1cc(C#N)cc(Oc2c(Br)ccc(Cc3nnc4[n-][nH+]ccc3-4)c2F)c1	ZINC000040393517	563100230	/nfs/dbraw/zinc/10/02/30/563100230.db2.gz	VNEYVXJMQOWBHM-UHFFFAOYSA-N	0	0	449.243	4.381	1	30		IIEFRN
CCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@@H]1CCN(Cc2ccccc2)C1=O	ZINC000040461598	563103781	/nfs/dbraw/zinc/10/37/81/563103781.db2.gz	AAXGNXOJOSOUQQ-AREMUKBSSA-N	0	0	441.579	4.206	1	30		IIEFRN
N#Cc1ccc(N2CCN(Cc3csc(N)c3C(=O)c3ccc(Cl)cc3)CC2)cc1	ZINC000040862216	563108282	/nfs/dbraw/zinc/10/82/82/563108282.db2.gz	GBEKMUYDTMZKOO-UHFFFAOYSA-N	0	0	436.968	4.409	1	30		IIEFRN
CN1C(=S)NC(=O)/C1=C\c1cn(CCCCCOc2ccc(C#N)cc2)c2ccccc12	ZINC000043022491	563117280	/nfs/dbraw/zinc/11/72/80/563117280.db2.gz	HQUCTTGIFGGELI-HZHRSRAPSA-N	0	0	444.560	4.450	1	30		IIEFRN
C[C@@H](CNC(=O)c1cc(Br)ccc1O)/N=C/c1c(O)ccc2ccccc21	ZINC000049114984	563138743	/nfs/dbraw/zinc/13/87/43/563138743.db2.gz	MQGPNPQECRYIHR-ZXCVBSDHSA-N	0	0	427.298	4.251	1	30		IIEFRN
Cc1ccc(S(=O)(=O)C#C[C@H](O/C=C/S(=O)(=O)c2ccc(C)cc2)C(C)C)cc1	ZINC000049793009	563139838	/nfs/dbraw/zinc/13/98/38/563139838.db2.gz	OUEFRQWGIOESDF-FDGLKFFFSA-N	0	0	432.563	4.024	1	30		IIEFRN
COc1ccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)c3ccc(C#N)cc3)on2)c(C)c1	ZINC000061927810	563150210	/nfs/dbraw/zinc/15/02/10/563150210.db2.gz	BABNCSITSSBBFQ-JOCHJYFZSA-N	0	0	444.491	4.483	3	30		IIEFRN
COc1ccc(C=CC(=O)C(OC)C(=O)C=Cc2ccc(OC)c(OC)c2)cc1OC	ZINC000072172083	563165042	/nfs/dbraw/zinc/16/50/42/563165042.db2.gz	CTXGTPDFJYOAOU-MOTXBLPSSA-N	0	0	426.465	4.433	1	30		IIEFRN
N#Cc1ccc(F)c(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)c1	ZINC000096173137	563195813	/nfs/dbraw/zinc/19/58/13/563195813.db2.gz	KJPQDADAUUVLKI-UHFFFAOYSA-N	0	0	429.499	4.050	1	30		IIEFRN
N#Cc1ccc(C(=O)O[C@H]2C(=O)C=CN(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2)cc1	ZINC000096938177	563199733	/nfs/dbraw/zinc/19/97/33/563199733.db2.gz	VFOANWSOKQBHLB-LHJALYHRSA-N	0	0	448.478	4.463	1	30		IIEFRN
C=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@H]2OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C/C)CC[C@H]1C	ZINC000100777973	571826527	/nfs/dbraw/zinc/82/65/27/571826527.db2.gz	SRBBDMVRDLLMJD-LPQVDTFZSA-N	0	0	430.541	4.298	1	30	endogenous,in-man	IIEFRN
C#CC(=O)N(c1cccc(C(F)(F)F)c1)[C@@H](C(=O)NC1CCCC1)c1cccc(OC)c1	ZINC000001376650	562921427	/nfs/dbraw/zinc/92/14/27/562921427.db2.gz	BDUHYUALIVDKAF-JOCHJYFZSA-N	0	0	444.453	4.480	1	30		IIEFRN
CO[C@]1([C@H]2c3ccccc3CCN2C(=O)OC(C)(C)C)C(=O)C(c2ccccc2)=C1N(C)C	ZINC000001860368	562925025	/nfs/dbraw/zinc/92/50/25/562925025.db2.gz	CFCIJWHBXHLKOF-AMGIVPHBSA-N	0	0	448.563	4.462	1	30		IIEFRN
CC1(C)CC(=O)C(=CNCCN2CCN(C(=S)Nc3cccc(Cl)c3)CC2)C(=O)C1	ZINC000013471422	562987888	/nfs/dbraw/zinc/98/78/88/562987888.db2.gz	AITAGLCDCADPPZ-BUVRLJJBSA-N	0	0	449.020	4.147	1	30		IIEFRN
CCC[C@@H](C(=O)NO)[C@H]1CCN(c2ccc(OCc3cc(C)nc4ccccc34)cc2)C1=O	ZINC000013490342	562990187	/nfs/dbraw/zinc/99/01/87/562990187.db2.gz	FYOBGEVGGRZAKF-DHIUTWEWSA-N	0	0	447.535	4.397	1	30		IIEFRN
Cc1cc(NC2=C(Cc3cccc(C#N)c3)C(=O)CCC2)ccc1C1=NNC(=O)C1(C)C	ZINC000013587316	562995649	/nfs/dbraw/zinc/99/56/49/562995649.db2.gz	HFPJOEDYSNNHMV-UHFFFAOYSA-N	0	0	426.520	4.389	1	30		IIEFRN
C[C@@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccc([N+](=O)[O-])cc3)C(=O)CCC2)cc1	ZINC000013587299	562995684	/nfs/dbraw/zinc/99/56/84/562995684.db2.gz	XTNVLKWVADSCKB-OAHLLOKOSA-N	0	0	432.480	4.117	1	30		IIEFRN
CS(=O)(=O)Nc1ccc(CNC(=S)NC(c2ccccc2)c2ccccc2)cc1F	ZINC000013672922	563000120	/nfs/dbraw/zinc/00/01/20/563000120.db2.gz	SWMKOOAWFQFTCD-UHFFFAOYSA-N	0	0	443.569	4.362	1	30		IIEFRN
[NH2+]=C(NCC(F)(F)F)c1ccc(-c2ccc(C3=CC[C@@](O)(CC(=O)[O-])CC3)cc2)cc1	ZINC000013739729	563002951	/nfs/dbraw/zinc/00/29/51/563002951.db2.gz	WBDSCQTTXIHAME-QFIPXVFZSA-N	0	0	432.442	4.394	1	30		IIEFRN
CCCCc1nc(Cl)c(CO)n1Cc1ccc(-c2cc(C#N)ccc2-c2nn[nH]n2)cc1	ZINC000013823667	563010312	/nfs/dbraw/zinc/01/03/12/563010312.db2.gz	LATFLKWVARBGTD-UHFFFAOYSA-N	0	0	447.930	4.138	1	30		IIEFRN
Cc1ncccc1[C@@H](C#N)N1CCN(C(=O)C[C@@H](Nc2ccccc2)c2ccccc2)CC1	ZINC000013833329	563011771	/nfs/dbraw/zinc/01/17/71/563011771.db2.gz	HBGPXVSHANSTKF-CLJLJLNGSA-N	0	0	439.563	4.342	1	30		IIEFRN
CCCCN(Cc1cncn1Cc1ccc(C#N)cc1)[C@H]1CCN(Cc2ccccc2)C1=O	ZINC000013863878	563013431	/nfs/dbraw/zinc/01/34/31/563013431.db2.gz	AAXGNXOJOSOUQQ-SANMLTNESA-N	0	0	441.579	4.206	1	30		IIEFRN
CC(C)(C)C(=O)NCc1ccc(NC(=O)N(C[C@@H](O)c2ccc(C#N)cc2)C2CCC2)cc1	ZINC000026638597	563034299	/nfs/dbraw/zinc/03/42/99/563034299.db2.gz	HTOSRJZRHDTMDA-HSZRJFAPSA-N	0	0	448.567	4.341	1	30		IIEFRN
Cc1ccc(S(=O)(=O)n2c3ccccc3cc2[C@]2(O)C=CC(=O)c3ccccc32)cc1	ZINC000028117750	563051039	/nfs/dbraw/zinc/05/10/39/563051039.db2.gz	XZKAXLIEXGDUFD-VWLOTQADSA-N	0	0	429.497	4.175	1	30		IIEFRN
CN(c1ccc(F)c(Cl)c1)c1c(C#N)cnc2ccc(NCCN3CCOCC3)cc21	ZINC000028604166	563059656	/nfs/dbraw/zinc/05/96/56/563059656.db2.gz	WRIDXMIWUUFSOV-UHFFFAOYSA-N	0	0	439.922	4.411	1	30		IIEFRN
CC#C[C@]1(O)CC[C@H]2[C@@H]3OCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C	ZINC000028703533	563061657	/nfs/dbraw/zinc/06/16/57/563061657.db2.gz	QERAYFKUUJKNBZ-TURAVAODSA-N	0	0	431.576	4.395	1	30		IIEFRN
C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2ccc(CCCC)cc2)cc1OC	ZINC000029126234	563074593	/nfs/dbraw/zinc/07/45/93/563074593.db2.gz	RHBDKBJPJXHEFQ-SANMLTNESA-N	0	0	433.548	4.100	1	30		IIEFRN
CC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4Cc5cc(C#N)c(=N)n(C(C)=O)c5[C@@]4(C)CC[C@@H]32)C1	ZINC000031905206	563083767	/nfs/dbraw/zinc/08/37/67/563083767.db2.gz	LYMOVALYYNOQPM-SXUTZIHKSA-N	0	0	447.579	4.408	1	30		IIEFRN
Cc1cc(C)c(S(=O)(=O)N[C@H](Cn2ccc3c2cccc3C#N)C(F)(F)F)c(C)c1	ZINC000034642610	563086795	/nfs/dbraw/zinc/08/67/95/563086795.db2.gz	DUZBBWARHFOMBJ-LJQANCHMSA-N	0	0	435.471	4.348	1	30		IIEFRN
CCCC[C@H]1OC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1	ZINC000040766723	563106636	/nfs/dbraw/zinc/10/66/36/563106636.db2.gz	VKDDTXQJPLLFCH-HZPDHXFCSA-N	0	0	436.277	4.338	1	30		IIEFRN
CC[C@H]1OC(=O)C2=C1NC1=C(C(=O)C(C)(C)OC1)[C@H]2c1ccc(F)c(Br)c1	ZINC000040812656	563106925	/nfs/dbraw/zinc/10/69/25/563106925.db2.gz	PIRPMAZXSSPTGR-ZIAGYGMSSA-N	0	0	436.277	4.337	1	30		IIEFRN
CCCCCCCCCCCCCCCCCCNC(=O)[C@H](CO)NS(C)(=O)=O	ZINC000043463172	563120536	/nfs/dbraw/zinc/12/05/36/563120536.db2.gz	JOHFYLXCZUBOGN-NRFANRHFSA-N	0	0	434.687	4.274	1	30		IIEFRN
CCCCCCCCCCCCCCCCC(=O)COC1C(=O)C(=O)O[C@@H]1[C@@H](O)CO	ZINC000044118139	563121637	/nfs/dbraw/zinc/12/16/37/563121637.db2.gz	SQHDTDNSJMHYOQ-RBBKRZOGSA-N	0	0	442.593	4.492	1	30		IIEFRN
CC(C)OC(=O)[C@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC(C)(C)c2cc(C#N)[nH]c21	ZINC000045244961	563126313	/nfs/dbraw/zinc/12/63/13/563126313.db2.gz	JVNOVPUUVDZWMR-KRWDZBQOSA-N	0	0	447.457	4.374	1	30		IIEFRN
O=C(N/C=N/c1cc([N+](=O)[O-])c(-c2ccncc2)n1-c1ccccc1)c1cccc(O)c1	ZINC000045302860	563129720	/nfs/dbraw/zinc/12/97/20/563129720.db2.gz	VHFBOWLPWXROMI-UHFFFAOYSA-N	0	0	427.420	4.243	1	30		IIEFRN
N#C[C@]12CCC3(OCCO3)C3=CO[C@H](Cc4cc(OCc5cc(F)cc(F)c5)ccc41)[C@@H]32	ZINC000045371576	563133452	/nfs/dbraw/zinc/13/34/52/563133452.db2.gz	MINUHJTYEKRQHD-WXFUMESZSA-N	0	0	437.442	4.297	1	30		IIEFRN
CCOc1ccc(Oc2cc(/C(=N/O)N3CCN(c4ccc(F)cc4)CC3)ccn2)cc1	ZINC000072102889	563162773	/nfs/dbraw/zinc/16/27/73/563162773.db2.gz	LGVMYMHMFVSCLT-PNHLSOANSA-N	0	0	436.487	4.370	1	30		IIEFRN
O=C(NCc1ccc(C(=O)NO)cc1)c1[nH]c(-c2ccc(O)cc2)cc1-c1ccsc1	ZINC000072316580	563168365	/nfs/dbraw/zinc/16/83/65/563168365.db2.gz	GPGGCNQZIWRUGW-UHFFFAOYSA-N	0	0	433.489	4.165	1	30		IIEFRN
COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2N2CCCCCCC2)c1	ZINC000095581849	563187681	/nfs/dbraw/zinc/18/76/81/563187681.db2.gz	GGGWWDSRONFGRD-NRFANRHFSA-N	0	0	443.551	4.332	1	30		IIEFRN
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	ZINC000003978122	560191990	/nfs/dbraw/zinc/19/19/90/560191990.db2.gz	PMISPNORJONCHB-IFZPSYHVSA-N	0	0	438.520	4.198	3	30	in-vitro	IIEFRN
CC[C@@H](CO)[C@@H](O)C[C@@H](O)[C@@H](C)CC[C@@H](C)CCC[C@@]1(C)[C@@H](CC)C(=O)C=C[C@@]1(C)O	ZINC000014594712	571715256	/nfs/dbraw/zinc/71/52/56/571715256.db2.gz	HDAGCVMZABLHLE-JXXRSRFOSA-N	0	0	440.665	4.262	1	30	endogenous,in-man	IIEFRN
C[C@@H]1SC2=NC3=C(c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)N2C1=O	ZINC000001626650	562923343	/nfs/dbraw/zinc/92/33/43/562923343.db2.gz	SBLIENYMLFEZBF-BTDLBPIBSA-N	0	0	425.307	4.431	1	30		IIEFRN
COC(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)OC)cc3O)cc2)c(O)c1	ZINC000012403154	562981899	/nfs/dbraw/zinc/98/18/99/562981899.db2.gz	AMTLMVRXTDXVEZ-BKHCZYBLSA-N	0	0	432.432	4.172	1	30		IIEFRN
Cc1ccccc1-c1cc([C@](O)(C#Cc2ccc(C#N)cc2)c2cncn2C)ccc1C#N	ZINC000013488779	562989785	/nfs/dbraw/zinc/98/97/85/562989785.db2.gz	DUORQQSLNAGSSQ-MUUNZHRXSA-N	0	0	428.495	4.426	1	30		IIEFRN
CCOC(=O)OC[C@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@@H]1OC(=O)OCC	ZINC000013783127	563006934	/nfs/dbraw/zinc/00/69/34/563006934.db2.gz	OHVPPIHKHZMNOX-QHAWAJNXSA-N	0	0	430.497	4.374	1	30		IIEFRN
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@H](Nc2ccccc2)c2ccccc2)CC1	ZINC000013833332	563011768	/nfs/dbraw/zinc/01/17/68/563011768.db2.gz	HBGPXVSHANSTKF-UIOOFZCWSA-N	0	0	439.563	4.342	1	30		IIEFRN
CCCCCCCCC#Cc1ccc2c(c1OC)C[C@@H](CO)NC(=O)[C@H](C(C)C)N2C	ZINC000014096195	563014336	/nfs/dbraw/zinc/01/43/36/563014336.db2.gz	DLMIREIQJNSNMF-URXFXBBRSA-N	0	0	428.617	4.291	1	30		IIEFRN
O=C1CSCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CSCC1=O)N2	ZINC000026951133	563038166	/nfs/dbraw/zinc/03/81/66/563038166.db2.gz	PYUGOEDWHRQHQM-HNNXBMFYSA-N	0	0	426.332	4.255	1	30		IIEFRN
N#Cc1c2c(sc1NC(=O)c1cccc3ccccc31)N(C(=O)c1cc[nH]n1)CCC2	ZINC000028821926	563065535	/nfs/dbraw/zinc/06/55/35/563065535.db2.gz	OHRSFHHDQNOOGV-UHFFFAOYSA-N	0	0	427.489	4.341	1	30		IIEFRN
COc1cc2c(cc1OCCc1scnc1C)-c1[nH]nc(-c3ccc(C#N)nc3)c1C2	ZINC000028951612	563069687	/nfs/dbraw/zinc/06/96/87/563069687.db2.gz	BIYWOJRLBPIJAN-UHFFFAOYSA-N	0	0	429.505	4.310	1	30		IIEFRN
COc1cc(OC)c(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc1Br	ZINC000029321278	563077795	/nfs/dbraw/zinc/07/77/95/563077795.db2.gz	NKFRYLBKSHPAPG-VOTSOKGWSA-N	0	0	437.286	4.388	1	30		IIEFRN
C[C@H]1NCc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N(C)C1=O	ZINC000029484636	563081282	/nfs/dbraw/zinc/08/12/82/563081282.db2.gz	SGTLQNSIWNWVHS-QGZVFWFLSA-N	0	0	437.503	4.203	1	30		IIEFRN
COCCCn1c2ccccc2nc1CN1c2ccccc2/C(=N\OCC2CCC2)C1=O	ZINC000043067648	563117944	/nfs/dbraw/zinc/11/79/44/563117944.db2.gz	MZJHCFWWRXRQHP-SOYKGTTHSA-N	0	0	432.524	4.140	1	30		IIEFRN
C#CCOc1ccc(CCNC(=O)[C@@H](OC(C)(C)C#C)c2ccc(Cl)cc2)cc1OC	ZINC000043080534	563118550	/nfs/dbraw/zinc/11/85/50/563118550.db2.gz	ZWGFRNRSWCPCNR-QHCPKHFHSA-N	0	0	439.939	4.189	1	30		IIEFRN
C=CCOC(=O)NCCSc1nc2ccc(NC(=O)c3cccc(C#N)c3)cc2s1	ZINC000045255118	563127241	/nfs/dbraw/zinc/12/72/41/563127241.db2.gz	KZQKJANBRJXWBV-UHFFFAOYSA-N	0	0	438.534	4.425	1	30		IIEFRN
Cc1ccc(C(=O)NCC2=C[C@@H]3Oc4ccccc4C(=O)C3=CN2c2ncccc2C)cc1	ZINC000045284865	563128102	/nfs/dbraw/zinc/12/81/02/563128102.db2.gz	QEYSQIPVTYIKAL-DEOSSOPVSA-N	0	0	437.499	4.360	1	30		IIEFRN
O=C1CNC(=S)N1N=C1C[C@@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)C1	ZINC000045355630	563132643	/nfs/dbraw/zinc/13/26/43/563132643.db2.gz	LXTJGEZBFLIMEE-ROUUACIJSA-N	0	0	433.364	4.232	1	30		IIEFRN
Cc1cc([C@H](O)C[N+](=O)[O-])cc(C)c1Oc1ccc([N+](=O)[O-])c(Nc2ccc(C#N)cc2)n1	ZINC000066262701	563160933	/nfs/dbraw/zinc/16/09/33/563160933.db2.gz	LYZSNZICCJSPOZ-LJQANCHMSA-N	0	0	449.423	4.324	1	30		IIEFRN
C[C@H]1CCc2ccccc2N1/C(=N\O)c1cccnc1Oc1ccc(-n2cncn2)cc1	ZINC000072182966	563167588	/nfs/dbraw/zinc/16/75/88/563167588.db2.gz	NQTQYNGKQVNWNI-JXJSSXHOSA-N	0	0	426.480	4.432	1	30		IIEFRN
O=C1N(Cc2ccccc2)c2ccccc2[C@]12C1=C(C(=O)c3ccccc3C1=O)[C@@H]1CCCN12	ZINC000073295722	563172088	/nfs/dbraw/zinc/17/20/88/563172088.db2.gz	KOBVAOKRAXQZDQ-IADCTJSHSA-N	0	0	446.506	4.283	1	30		IIEFRN
CC(C)(C)NC(=O)[C@H](c1ccc(C#N)cc1)n1c2ccccc2nc(-c2ccco2)c1=O	ZINC000095569350	563184103	/nfs/dbraw/zinc/18/41/03/563184103.db2.gz	WVDGEVCIHZGGCG-QFIPXVFZSA-N	0	0	426.476	4.032	3	30		IIEFRN
COc1ccc(-c2onc(C)c2C(=O)N=C(N)NCc2cc(Cl)cc(Cl)c2)cc1	ZINC000095571622	563184560	/nfs/dbraw/zinc/18/45/60/563184560.db2.gz	ZBYXIMHCDQIMOK-UHFFFAOYSA-N	0	0	433.295	4.210	1	30		IIEFRN
Cc1ccc(/C(=C\c2ccc(F)cc2)C(=O)N2CCc3ccc(C(=O)NO)cc3C2)cc1	ZINC000095572383	563184739	/nfs/dbraw/zinc/18/47/39/563184739.db2.gz	LUYPPCSYTCDRGG-ZVHZXABRSA-N	0	0	430.479	4.379	1	30		IIEFRN
C=CCOC(=O)[C@H](Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(Cl)cc1	ZINC000095591609	563190282	/nfs/dbraw/zinc/19/02/82/563190282.db2.gz	XSIDBQHIRGJAMV-HSRJRILOSA-N	0	0	430.884	4.254	1	30		IIEFRN
CN(C)c1cc[n+]([C@@H](/C=C/C(=O)[O-])C(=O)N2c3ccccc3Sc3ccccc32)cc1	ZINC000095593638	563190774	/nfs/dbraw/zinc/19/07/74/563190774.db2.gz	XKNDISMHCYSUTG-SGWGQVFISA-O	0	0	432.525	4.052	1	30		IIEFRN
COc1ccc(-c2nnc(N=NCc3ccc(O)cc3O)nc2-c2ccc(OC)cc2)cc1	ZINC000096935223	563199466	/nfs/dbraw/zinc/19/94/66/563199466.db2.gz	PLOMLGRAPQUOSA-AFUMVMLFSA-N	0	0	443.463	4.080	1	30		IIEFRN
CCCCCCCCCCCCCCC(=O)OC[C@@H](O)CO[P@@](=O)([O-])OCC[NH3+]	ZINC000032840700	571745319	/nfs/dbraw/zinc/74/53/19/571745319.db2.gz	FGHPDPYCRTXYNZ-LJQANCHMSA-N	0	0	439.530	4.074	1	30	endogenous,in-man	IIEFRN
C[C@H]1SC2=NC3=C(c4ccccc4C3=O)[C@H](c3ccc(Br)cc3)N2C1=O	ZINC000001626651	562923327	/nfs/dbraw/zinc/92/33/27/562923327.db2.gz	SBLIENYMLFEZBF-QGHHPUGFSA-N	0	0	425.307	4.431	1	30		IIEFRN
CC1(C)C(=O)C=C[C@@]2(C)[C@H]3CC[C@@]4(C)[C@@H](c5ccoc5)OC(=O)[C@@H]5O[C@@]54[C@]3(C)C(=O)C[C@H]12	ZINC000005640813	562944480	/nfs/dbraw/zinc/94/44/80/562944480.db2.gz	PMISPNORJONCHB-WQMQUUMASA-N	0	0	438.520	4.198	1	30		IIEFRN
CC(C)=C1C(=O)C(c2ccccc2)=C2CN3C(=O)N(CCc4ccccc4)C(=O)[C@]3(C)[C@@H]12	ZINC000008021660	562948933	/nfs/dbraw/zinc/94/89/33/562948933.db2.gz	KUGHZFRNBBLZAG-KCWPFWIISA-N	0	0	426.516	4.255	1	30		IIEFRN
CC(C)=CC[C@@H](OC(=O)C(Cl)(Cl)Cl)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000013740802	563003162	/nfs/dbraw/zinc/00/31/62/563003162.db2.gz	WMHGODXWEHOVFH-CYBMUJFWSA-N	0	0	433.671	4.042	1	30		IIEFRN
CC(C)C[C@H](N[C@@H](c1ccc(-c2ccc(C#N)cc2)cc1)C(F)(F)F)C(=O)NCC#N	ZINC000014971252	563016538	/nfs/dbraw/zinc/01/65/38/563016538.db2.gz	HDTFLVIWSNGBAC-SFTDATJTSA-N	0	0	428.458	4.473	1	30		IIEFRN
COc1ccc2nc(C3(OC)C=CC(=NS(=O)(=O)c4ccc(C)cc4)C=C3)sc2c1	ZINC000027620777	563044525	/nfs/dbraw/zinc/04/45/25/563044525.db2.gz	RZYMAXDSGSSNMP-UHFFFAOYSA-N	0	0	440.546	4.411	1	30		IIEFRN
COc1ccc(-n2nc(C#C[C@H](C)N(O)C(=O)C(F)(F)F)cc2-c2ccc(C)cc2)cc1	ZINC000028108308	563050835	/nfs/dbraw/zinc/05/08/35/563050835.db2.gz	VYNUFKNGNAKQTM-INIZCTEOSA-N	0	0	443.425	4.376	1	30		IIEFRN
COc1ccc(/C=C/C(=O)c2c([O-])c(C3CC[NH+](C)CC3)c(OC)cc2OC)c(OC)c1	ZINC000028871211	563067573	/nfs/dbraw/zinc/06/75/73/563067573.db2.gz	UMWWUIWRZBGCBP-VQHVLOKHSA-N	0	0	441.524	4.132	1	30		IIEFRN
COc1ccc(NC(=O)Nc2cccc(-c3c(C#N)c(N)nc4c3C(=O)CCC4)c2)cc1	ZINC000028871996	563067587	/nfs/dbraw/zinc/06/75/87/563067587.db2.gz	KNCOXLXRAAEOGY-UHFFFAOYSA-N	0	0	427.464	4.374	1	30		IIEFRN
CCOC(=O)c1cnc2c3c(nn2c1N)c(C#N)c(-c1ccccc1)cc3C(F)(F)F	ZINC000028948306	563069178	/nfs/dbraw/zinc/06/91/78/563069178.db2.gz	XKDYTTALZFLJGR-UHFFFAOYSA-N	0	0	425.370	4.199	1	30		IIEFRN
C=CCNC(=O)[C@H](N(C(=O)c1cccnc1)[C@H](C)c1ccccc1)C(Cl)(Cl)Cl	ZINC000028953208	563069927	/nfs/dbraw/zinc/06/99/27/563069927.db2.gz	QEODWBSNZSDZTQ-PBHICJAKSA-N	0	0	440.758	4.326	1	30		IIEFRN
COC(=O)C1=C(c2ccccn2)N(Cc2ccc(Cl)cc2)[C@H](c2ccccn2)CC1=O	ZINC000028971161	563071179	/nfs/dbraw/zinc/07/11/79/563071179.db2.gz	ANFLAHGQFJOLID-FQEVSTJZSA-N	0	0	433.895	4.230	1	30		IIEFRN
C/C(=N\OC(C)C)c1ccc2[nH]c3c(c2c1)c1c(c2c3CCc3nn(C)cc3-2)C(=O)NC1	ZINC000029041262	563072104	/nfs/dbraw/zinc/07/21/04/563072104.db2.gz	ZZOUIAPNOGIDSZ-VFLNYLIXSA-N	0	0	427.508	4.213	1	30		IIEFRN
CC(=O)Oc1cc(OC(C)=O)c2c(c1)oc1c(C=NNc3ccccc3)cccc1c2=O	ZINC000033960965	563085076	/nfs/dbraw/zinc/08/50/76/563085076.db2.gz	HPLSQHMJKGVEBQ-MXAYSNPKSA-N	0	0	430.416	4.243	1	30		IIEFRN
CCCCCCC[C@@H](C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1	ZINC000034801711	563087420	/nfs/dbraw/zinc/08/74/20/563087420.db2.gz	AIYJHCBHVDDOHF-VXKWHMMOSA-N	0	0	448.673	4.352	1	30		IIEFRN
C#Cc1cccc(Nc2ncnc3nc(Nc4ccc(CN5CCOCC5)cc4)sc32)c1	ZINC000034874890	563088353	/nfs/dbraw/zinc/08/83/53/563088353.db2.gz	VLZLKHGQUWVLCJ-UHFFFAOYSA-N	0	0	442.548	4.387	1	30		IIEFRN
O=C(NO)[C@@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCCCc1ccccc1	ZINC000035271699	563089729	/nfs/dbraw/zinc/08/97/29/563089729.db2.gz	DTXSHIHLPJTPHO-DEOSSOPVSA-N	0	0	432.520	4.282	1	30		IIEFRN
O=C(NO)[C@H](Cc1cccc(Oc2ccccc2)c1)C(=O)NCCCCc1ccccc1	ZINC000035271695	563089731	/nfs/dbraw/zinc/08/97/31/563089731.db2.gz	DTXSHIHLPJTPHO-XMMPIXPASA-N	0	0	432.520	4.282	1	30		IIEFRN
C=C([C@@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C[C@H]1OC(=O)/C(C)=C\C	ZINC000035849507	563090107	/nfs/dbraw/zinc/09/01/07/563090107.db2.gz	RYCPLJPOJZTHII-KBFKXMAASA-N	0	0	432.557	4.434	1	30		IIEFRN
C=C(C)C(=O)OCCN[C@@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1	ZINC000040568629	563105237	/nfs/dbraw/zinc/10/52/37/563105237.db2.gz	VKYJDMACQZOGLD-HHHXNRCGSA-N	0	0	426.516	4.253	1	30		IIEFRN
Cc1cc(OCc2ccc(NC(=O)[C@H]3CCCC[C@@H]3C(=O)NO)cc2)c2ccccc2n1	ZINC000040951866	563114086	/nfs/dbraw/zinc/11/40/86/563114086.db2.gz	VMQGJUBJOLUGES-PMACEKPBSA-N	0	0	433.508	4.373	1	30		IIEFRN
CC(C)ON([C@H](C(=O)NO)C(C)C)S(=O)(=O)c1ccc(-c2ccc(C(C)C)cc2)cc1	ZINC000043075517	563118321	/nfs/dbraw/zinc/11/83/21/563118321.db2.gz	UMEYNLZNXJZVAP-QFIPXVFZSA-N	0	0	448.585	4.338	1	30		IIEFRN
CCCCCCCCSc1nnc(Cn2nnn(-c3ccc(Cl)cc3)c2=O)s1	ZINC000043552836	563120810	/nfs/dbraw/zinc/12/08/10/563120810.db2.gz	ONMZHYZOOIIEAW-UHFFFAOYSA-N	0	0	439.010	4.435	1	30		IIEFRN
COc1cc(Cc2cnc(N)nc2N)ccc1OCc1ccc(-c2ccccc2C#N)cc1	ZINC000045322137	563130384	/nfs/dbraw/zinc/13/03/84/563130384.db2.gz	FYVJYBLHLLCEEZ-UHFFFAOYSA-N	0	0	437.503	4.358	1	30		IIEFRN
CN1C(=N)N[C@](c2ccc(OC(F)F)cc2)(c2cccc(C#CCCCCF)c2)C1=O	ZINC000064527853	563154663	/nfs/dbraw/zinc/15/46/63/563154663.db2.gz	GABMJOBOOPAAAJ-HSZRJFAPSA-N	0	0	429.442	4.019	1	30		IIEFRN
C=C(C)CNc1ncnc2sc3c(ncn(-c4ccc(Br)cc4)c3=O)c21	ZINC000071296125	563161690	/nfs/dbraw/zinc/16/16/90/563161690.db2.gz	XUUQEFSRPJIEFX-UHFFFAOYSA-N	0	0	428.315	4.141	1	30		IIEFRN
COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCC[C@@H]2CCCCO2)n1	ZINC000073280869	563171845	/nfs/dbraw/zinc/17/18/45/563171845.db2.gz	BBSRCFDOVRUROU-IBGZPJMESA-N	0	0	439.516	4.178	1	30		IIEFRN
Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)NCC(C)(C)O)cc1	ZINC000073310678	563172215	/nfs/dbraw/zinc/17/22/15/563172215.db2.gz	ALMASABXCFFRHW-UHFFFAOYSA-N	0	0	436.943	4.106	1	30		IIEFRN
Cc1oc(=O)c2c(c1C)O[C@@]1(C2)C(C)=C[C@@H](O)[C@H]2[C@@]1(C)CC[C@H]1C(C)=CC(=O)C=C[C@@]12C	ZINC000073407420	563172819	/nfs/dbraw/zinc/17/28/19/563172819.db2.gz	JTYNVLZPECDEQA-KHLKASDESA-N	0	0	436.548	4.375	1	30		IIEFRN
COc1cccc(CNC(=O)[C@@H](C#N)c2nc3ccccc3nc2NCc2ccccc2)c1	ZINC000095582825	563188059	/nfs/dbraw/zinc/18/80/59/563188059.db2.gz	JJDCPSKVTNYCBA-NRFANRHFSA-N	0	0	437.503	4.174	1	30		IIEFRN
COc1ccc(-c2nc(SCCc3ccccc3)nc(N3CCOCC3)c2C#N)cc1	ZINC000095586472	563189189	/nfs/dbraw/zinc/18/91/89/563189189.db2.gz	YNAICRIFHGEJPI-UHFFFAOYSA-N	0	0	432.549	4.195	1	30		IIEFRN
CC(=O)O[C@H]1CC[C@@]2(C=O)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)C[C@H]4O[C@@]432)C1	ZINC000096927223	563198123	/nfs/dbraw/zinc/19/81/23/563198123.db2.gz	QLOKXSKUSHZZEK-JHUUBJDDSA-N	0	0	440.536	4.008	1	30		IIEFRN
C=C(C)[C@H]1CC[C@](C)(/C=C/c2ccc3c(c2O)[C@@](O)(c2ccccc2)[C@H](OC)C(=O)N3)O1	ZINC000096933099	563198993	/nfs/dbraw/zinc/19/89/93/563198993.db2.gz	MXZQODLZZPOLIG-PECOPZJOSA-N	0	0	435.520	4.122	1	30		IIEFRN
CCOC(=O)c1cn(-c2c(F)c(F)c(C#N)c(F)c2F)c2c(F)c(F)c(F)cc2c1=O	ZINC000040972558	521565135	/nfs/dbraw/zinc/56/51/35/521565135.db2.gz	FOEBLBGFGWQSRQ-UHFFFAOYSA-N	0	0	444.262	4.013	1	30	in-vivo	IIEFRN
CC1(C)C(=O)C=C[C@@]2(C)[C@@H]1CC(=O)[C@]1(C)[C@H]2CC[C@@]2(C)[C@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	ZINC000003978123	560192065	/nfs/dbraw/zinc/19/20/65/560192065.db2.gz	PMISPNORJONCHB-NAZIUYNRSA-N	0	0	438.520	4.198	3	30	in-vitro	IIEFRN
CCOC(=O)ON(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(N)=O	ZINC000001533283	562922499	/nfs/dbraw/zinc/92/24/99/562922499.db2.gz	LMHXRLZFVJIYQL-UHFFFAOYSA-N	0	0	439.468	4.240	1	30		IIEFRN
C/C=C/[C@@H]1O[C@@H]2C[C@H]3[C@@H]4CCC5=CC(=O)C=C[C@]5(C)[C@@]4(F)[C@@H](O)C[C@]3(C)[C@]2(SC)O1	ZINC000003916260	562939284	/nfs/dbraw/zinc/93/92/84/562939284.db2.gz	RYPUBAAPYASYPL-DITUQHFESA-N	0	0	434.573	4.344	1	30		IIEFRN
CCCCCCO[P@@](=O)(c1ccc(OC)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	ZINC000013472476	562988066	/nfs/dbraw/zinc/98/80/66/562988066.db2.gz	FITSVZFOIGFQQI-UVDDSOTQSA-N	0	0	446.484	4.043	1	30		IIEFRN
Cc1ccccc1-c1cc([C@@](O)(C#Cc2ccc(C#N)cc2)c2cncn2C)ccc1C#N	ZINC000013488778	562989768	/nfs/dbraw/zinc/98/97/68/562989768.db2.gz	DUORQQSLNAGSSQ-NDEPHWFRSA-N	0	0	428.495	4.426	1	30		IIEFRN
O=C(N[C@H](Cc1cccc2ccccc21)C(=O)OCCCS)C1Cc2ccccc2C1	ZINC000013586943	562995519	/nfs/dbraw/zinc/99/55/19/562995519.db2.gz	ARBOPWPZIKDYTB-XMMPIXPASA-N	0	0	433.573	4.145	1	30		IIEFRN
C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc([S@@](=O)c2ccccc2)cc1	ZINC000013746765	563003985	/nfs/dbraw/zinc/00/39/85/563003985.db2.gz	VOTCSLPLSNWCIJ-WJOKGBTCSA-N	0	0	427.529	4.038	1	30		IIEFRN
CCOC(=O)OC[C@@H]1O[C@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@@H]1OC(=O)OCC	ZINC000013783126	563006935	/nfs/dbraw/zinc/00/69/35/563006935.db2.gz	OHVPPIHKHZMNOX-HKBOAZHASA-N	0	0	430.497	4.374	1	30		IIEFRN
C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3cccc([N+](=O)[O-])c3)C(=O)CCC2)cc1	ZINC000027310384	563041261	/nfs/dbraw/zinc/04/12/61/563041261.db2.gz	WAYYMKPBMLBLMG-HNNXBMFYSA-N	0	0	432.480	4.117	1	30		IIEFRN
COC(=O)N(O)[C@@H](C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1	ZINC000028094974	563050406	/nfs/dbraw/zinc/05/04/06/563050406.db2.gz	CKQXIUFNWJAPTG-HNNXBMFYSA-N	0	0	425.872	4.399	1	30		IIEFRN
CC(C)C[C@H](C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1	ZINC000028458911	563054852	/nfs/dbraw/zinc/05/48/52/563054852.db2.gz	SCZJDAUONXBNGD-KRWDZBQOSA-N	0	0	440.525	4.005	1	30		IIEFRN
COC(=O)c1cc2c(s1)C(=O)C(Cl)=C(Nc1ccc(Br)cc1)C2=O	ZINC000028521356	563056018	/nfs/dbraw/zinc/05/60/18/563056018.db2.gz	OYIOZZOXZMUDIF-UHFFFAOYSA-N	0	0	426.675	4.239	1	30		IIEFRN
N#C/C(=N/OCc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1)c1ccccc1	ZINC000028647278	563060888	/nfs/dbraw/zinc/06/08/88/563060888.db2.gz	BDVJQCCGRGFPTB-BRPDVVIDSA-N	0	0	434.402	4.371	1	30		IIEFRN
Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2cccs2)[C@H](c2ccccc2)C1	ZINC000029129059	563075278	/nfs/dbraw/zinc/07/52/78/563075278.db2.gz	GGVKMOBMFZGZAT-QHCPKHFHSA-N	0	0	443.576	4.434	1	30		IIEFRN
Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2cccs2)[C@@H](c2ccccc2)C1	ZINC000029129058	563075280	/nfs/dbraw/zinc/07/52/80/563075280.db2.gz	GGVKMOBMFZGZAT-HSZRJFAPSA-N	0	0	443.576	4.434	1	30		IIEFRN
C=C1CN(Br)CCCN(Cc2ccccc2)CCCN(Br)C1	ZINC000029132427	563075743	/nfs/dbraw/zinc/07/57/43/563075743.db2.gz	BHBFSXMWYBHLGW-UHFFFAOYSA-N	0	0	431.216	4.062	1	30		IIEFRN
CC[C@H]1OCC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1	ZINC000040567888	563105137	/nfs/dbraw/zinc/10/51/37/563105137.db2.gz	FMZZUVSALPJUJC-HZPDHXFCSA-N	0	0	438.705	4.115	1	30		IIEFRN
NC(=NC(=O)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1)NCCCc1c[nH]cn1	ZINC000040893470	563110155	/nfs/dbraw/zinc/11/01/55/563110155.db2.gz	QVNIEBVJHOQXJI-UHFFFAOYSA-N	0	0	444.366	4.302	1	30		IIEFRN
COCCNC(=O)/C=C/c1cc2c(ncc(C#N)c2Nc2ccc3[nH]ccc3c2C)s1	ZINC000040917400	563111548	/nfs/dbraw/zinc/11/15/48/563111548.db2.gz	GDORNNADINCMRQ-ZZXKWVIFSA-N	0	0	431.521	4.477	1	30		IIEFRN
CCCCCCCCCCCC[C@@H](O)[C@H](CO)NC(=O)Cc1ccc(OC)c(OC)c1	ZINC000044221722	563121845	/nfs/dbraw/zinc/12/18/45/563121845.db2.gz	GJQQQGAYEBMGJL-FCHUYYIVSA-N	0	0	437.621	4.395	1	30		IIEFRN
COc1ccc(NC(=O)Nc2cccc(C#N)c2)cc1-c1c(Br)cnn1C	ZINC000045391782	563134060	/nfs/dbraw/zinc/13/40/60/563134060.db2.gz	SXWCGHMZZQORDP-UHFFFAOYSA-N	0	0	426.274	4.374	1	30		IIEFRN
C#CCCN1CCN(C(=O)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(F)cc3)n2)CC1	ZINC000049112170	563138283	/nfs/dbraw/zinc/13/82/83/563138283.db2.gz	WFNCWKQYURWSIF-UHFFFAOYSA-N	0	0	436.918	4.113	1	30		IIEFRN
C=C(C(=O)OCCN1CCN(c2ccccc2)CC1)[C@@H]1CC[C@H](C)[C@@H]2CC(=O)C(C)=C2C1	ZINC000073298293	563172207	/nfs/dbraw/zinc/17/22/07/563172207.db2.gz	HHMDRUQTXXVEEN-KWOQKUFVSA-N	0	0	436.596	4.250	1	30		IIEFRN
CCCCCNC(=O)[C@H](c1ccc(C#N)cc1)n1c2ccccc2nc(-c2ccco2)c1=O	ZINC000095567951	563183823	/nfs/dbraw/zinc/18/38/23/563183823.db2.gz	HCPORYVOXJDVSH-DEOSSOPVSA-N	0	0	440.503	4.424	3	30		IIEFRN
CCN(CC)c1ccc(-c2cc(-c3cccc(NS(C)(=O)=O)c3)nc(N)c2C#N)cc1	ZINC000095592563	563190532	/nfs/dbraw/zinc/19/05/32/563190532.db2.gz	BXBAIGQBEQKOFS-UHFFFAOYSA-N	0	0	435.553	4.087	1	30		IIEFRN
Cc1cc(O)c2c(=O)c3c(cc-2o1)OC(C)(C)[C@H](OC(=O)[C@]1(C)O[C@@H]1CCC(C)C)C3	ZINC000085594179	291384986	/nfs/dbraw/zinc/38/49/86/291384986.db2.gz	SKBHDYXJLWDAEW-KHCICDEESA-N	0	0	430.497	4.026	1	30	biogenic,in-vitro	IIEFRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1C	ZINC000013483066	523942922	/nfs/dbraw/zinc/94/29/22/523942922.db2.gz	KZQOYWLHGVKXBW-QPJICYPMSA-N	0	0	437.536	4.094	1	30		IIEFRN
CCCCC#C[C@@H]1C=C[C@H](Oc2cc(OC)c(OC)c(OC)c2)[C@H](COC(=O)OCC)O1	ZINC000008017613	562948833	/nfs/dbraw/zinc/94/88/33/562948833.db2.gz	AMVKWTQCXHLFRT-LZNRXBQRSA-N	0	0	448.512	4.150	1	30		IIEFRN
C=CCNC(=O)c1c(CSc2ccc(Cl)cc2)noc1C(=O)NCc1ccccc1	ZINC000012725711	562983020	/nfs/dbraw/zinc/98/30/20/562983020.db2.gz	MBEZJTMBALHNIB-UHFFFAOYSA-N	0	0	441.940	4.466	3	30		IIEFRN
N#Cc1ccc(COc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1	ZINC000013686043	563001192	/nfs/dbraw/zinc/00/11/92/563001192.db2.gz	AQYMUQIJCIMKFH-UHFFFAOYSA-N	0	0	437.503	4.475	1	30		IIEFRN
[NH2+]=C(NCC(F)(F)F)c1ccc(-c2ccc(C3=CC[C@](O)(CC(=O)[O-])CC3)cc2)cc1	ZINC000013739730	563002953	/nfs/dbraw/zinc/00/29/53/563002953.db2.gz	WBDSCQTTXIHAME-JOCHJYFZSA-N	0	0	432.442	4.394	1	30		IIEFRN
CC(C)(C)C(=O)NCc1ccc(NC(=O)N(C[C@H](O)c2ccc(C#N)cc2)C2CCC2)cc1	ZINC000026638604	563034275	/nfs/dbraw/zinc/03/42/75/563034275.db2.gz	HTOSRJZRHDTMDA-QHCPKHFHSA-N	0	0	448.567	4.341	1	30		IIEFRN
C#C/C=C(\c1ccc(OC(F)(F)F)cc1)c1ccc2nc(N)n(S(=O)(=O)C(C)C)c2c1	ZINC000027308457	563041311	/nfs/dbraw/zinc/04/13/11/563041311.db2.gz	LJWZLMBLELBVME-YAXRCOADSA-N	0	0	449.454	4.168	1	30		IIEFRN
CC(=O)O[C@H]1[C@H]2O[C@]23[C@@H]2CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]2CC[C@]3(C)[C@H]1c1ccc(=O)oc1	ZINC000027634040	563044846	/nfs/dbraw/zinc/04/48/46/563044846.db2.gz	AOBHQOYFBDNLMA-BAEBVKMLSA-N	0	0	440.536	4.008	1	30		IIEFRN
CC(C)(C)c1ccc(CN(O)C(=S)NCc2ccc(NS(C)(=O)=O)c(F)c2)cc1	ZINC000028462075	563055209	/nfs/dbraw/zinc/05/52/09/563055209.db2.gz	GWGPRDUXRUCJSV-UHFFFAOYSA-N	0	0	439.578	4.172	1	30		IIEFRN
C#Cc1cccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)c1	ZINC000028868993	563067352	/nfs/dbraw/zinc/06/73/52/563067352.db2.gz	UTCVZDGBUSLXBQ-UHFFFAOYSA-N	0	0	430.379	4.307	1	30		IIEFRN
CC[C@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(Br)ccc1C#N)c1ccccc1	ZINC000029344645	563078669	/nfs/dbraw/zinc/07/86/69/563078669.db2.gz	KOODIWNQVVSVBP-STXHMFSFSA-N	0	0	426.314	4.495	1	30		IIEFRN
COc1cc(-c2c(C#N)c(=O)oc3cc(N(C)C)ccc32)cc(Br)c1OC	ZINC000038450102	563097784	/nfs/dbraw/zinc/09/77/84/563097784.db2.gz	HHAKQTUAGRMQFZ-UHFFFAOYSA-N	0	0	429.270	4.177	1	30		IIEFRN
C=C(C)C(=O)OCCN[C@]1(c2ccccc2)c2ccccc2C(=O)N1Cc1ccccc1	ZINC000040568627	563105219	/nfs/dbraw/zinc/10/52/19/563105219.db2.gz	VKYJDMACQZOGLD-MHZLTWQESA-N	0	0	426.516	4.253	1	30		IIEFRN
N#Cc1sc(NCCNc2nc(-c3ccc(Cl)cc3Cl)cn3ccnc23)nc1N	ZINC000043201672	563119445	/nfs/dbraw/zinc/11/94/45/563119445.db2.gz	ZQLAWFSNBMZAAZ-UHFFFAOYSA-N	0	0	445.339	4.137	1	30		IIEFRN
Cc1nc[nH]c1CSCCN=C(NC#N)NCCC(c1ccccc1)c1ccccc1	ZINC000049014126	563135240	/nfs/dbraw/zinc/13/52/40/563135240.db2.gz	PONRMGFNMBCHOU-UHFFFAOYSA-N	0	0	432.597	4.190	1	30		IIEFRN
C=CCn1nc(C(=O)NCc2ccccc2)cc1-c1sc(NC(=O)C(C)(C)C)nc1C	ZINC000049784369	563139625	/nfs/dbraw/zinc/13/96/25/563139625.db2.gz	UZWYUWCKTSDHEH-UHFFFAOYSA-N	0	0	437.569	4.416	1	30		IIEFRN
CCOc1ccc(S(=O)(=O)NC2=C/C(=N\c3ccc(O)cc3)C(=O)c3ccccc32)cc1	ZINC000055751638	563142578	/nfs/dbraw/zinc/14/25/78/563142578.db2.gz	MVFAWPVSAPTJLU-WJTDDFOZSA-N	0	0	448.500	4.079	1	30		IIEFRN
N#CCC1=NN=C(c2ccc([N+](=O)[O-])cc2)[C@@H](CC(=O)c2ccc(Br)cc2)O1	ZINC000071315815	563161886	/nfs/dbraw/zinc/16/18/86/563161886.db2.gz	XNPLQQHYZFTYTQ-QGZVFWFLSA-N	0	0	441.241	4.045	1	30		IIEFRN
CCOC(=O)C(CC(=O)c1cccc2c1C(=O)c1ccccc1C2=O)N=Nc1ccccc1	ZINC000096929367	563198518	/nfs/dbraw/zinc/19/85/18/563198518.db2.gz	XCAUGVJFLLSNLG-HFTWOUSFSA-N	0	0	440.455	4.066	1	30		IIEFRN
COc1cccc(OC)c1/C=C1\S/C(=N/c2nnc(-c3ccc(F)cc3)s2)NC1=O	ZINC000096932930	563198973	/nfs/dbraw/zinc/19/89/73/563198973.db2.gz	VQCQVCRNQVYMSL-YBEGLDIGSA-N	0	0	442.497	4.253	1	30		IIEFRN
CC(=O)OC[C@@H](C)c1c(O)c(OC(C)=O)c2c(c1O)C(=O)C(=O)C1C(C)(C)CCC[C@]21C	ZINC000034609642	291378160	/nfs/dbraw/zinc/37/81/60/291378160.db2.gz	KSHBYAFCTIHCOD-YDGUKXNOSA-N	0	0	446.496	4.166	1	30	biogenic,in-vitro	IIEFRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC1CCCC1)[C@@H]2c1ccccc1C	ZINC000013483061	523943009	/nfs/dbraw/zinc/94/30/09/523943009.db2.gz	KZQOYWLHGVKXBW-GNSUPJDDSA-N	0	0	437.536	4.094	1	30		IIEFRN
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)NC(C)(C)C)=CC[C@@H]23)C[C@@H](O)C[C@@H]1O	ZINC000004847182	562943642	/nfs/dbraw/zinc/94/36/42/562943642.db2.gz	KZMLDLOAPBXJLF-HMWVSTDBSA-N	0	0	443.628	4.367	1	30		IIEFRN
N#Cc1cccc([C@H](C#N)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1	ZINC000013729164	563001556	/nfs/dbraw/zinc/00/15/56/563001556.db2.gz	DYSMKZWCHPKQDB-MHZLTWQESA-N	0	0	434.543	4.489	1	30		IIEFRN
C[C@H]1CC(=O)NN=C1c1ccc(NC2=C(Cc3ccc([N+](=O)[O-])cc3)C(=O)CCC2)cc1	ZINC000027315271	563041464	/nfs/dbraw/zinc/04/14/64/563041464.db2.gz	XTNVLKWVADSCKB-HNNXBMFYSA-N	0	0	432.480	4.117	1	30		IIEFRN
CCO[P@](=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	ZINC000028006713	563049459	/nfs/dbraw/zinc/04/94/59/563049459.db2.gz	PTSHMCCZVCAMNJ-SLGOVJDISA-N	0	0	436.448	4.141	1	30		IIEFRN
CCO/N=C(/c1ccc2[nH]c3c(c2c1)c1c(c2c3CCc3nn(C)cc3-2)C(=O)NC1)C(C)C	ZINC000029041258	563072075	/nfs/dbraw/zinc/07/20/75/563072075.db2.gz	YJQJSZIDTDMDQM-BGABXYSRSA-N	0	0	441.535	4.460	1	30		IIEFRN
C[C@@](C#N)(COc1ccccc1Br)NC(=O)c1ccc(OC(F)(F)F)cc1	ZINC000029044570	563072401	/nfs/dbraw/zinc/07/24/01/563072401.db2.gz	LBHLZOGLPVWUHD-QGZVFWFLSA-N	0	0	443.219	4.439	1	30		IIEFRN
O=c1c2ccccc2nc(CSc2nnc(-c3ccncc3)o2)n1/N=C/c1ccccc1	ZINC000040391376	563099889	/nfs/dbraw/zinc/09/98/89/563099889.db2.gz	BHQJUHSTNHOFHK-AFUMVMLFSA-N	0	0	440.488	4.016	1	30		IIEFRN
CCC[C@H]1OC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(Cl)c(Br)c1	ZINC000040568406	563105138	/nfs/dbraw/zinc/10/51/38/563105138.db2.gz	QMKBSZUODNVGBF-HUUCEWRRSA-N	0	0	438.705	4.463	1	30		IIEFRN
CC1(C)C(=O)C=C[C@@]2(C)[C@H]1CC(=O)[C@]1(C)[C@@H]2CC[C@@]2(C)[C@@H](c3ccoc3)OC(=O)[C@H]3O[C@@]312	ZINC000040753487	563106269	/nfs/dbraw/zinc/10/62/69/563106269.db2.gz	PMISPNORJONCHB-OZHZTJCZSA-N	0	0	438.520	4.198	1	30		IIEFRN
CC(C)OC(=O)[C@@H]1CN(C(=O)c2cccc(C(F)(F)F)c2)CC(C)(C)c2cc(C#N)[nH]c21	ZINC000045244960	563126292	/nfs/dbraw/zinc/12/62/92/563126292.db2.gz	JVNOVPUUVDZWMR-QGZVFWFLSA-N	0	0	447.457	4.374	1	30		IIEFRN
C#Cc1cccc(Nc2ncnc3cc(OCCCCCCC(=O)NO)c(OC)cc32)c1	ZINC000045357549	563132727	/nfs/dbraw/zinc/13/27/27/563132727.db2.gz	GGLLZEGVMRMANJ-UHFFFAOYSA-N	0	0	434.496	4.198	1	30		IIEFRN
N#Cc1cccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)c3ccc4c(c3)CCO4)on2)c1	ZINC000061905749	563148399	/nfs/dbraw/zinc/14/83/99/563148399.db2.gz	LPAOHWSSUQTETP-NRFANRHFSA-N	0	0	442.475	4.101	3	30		IIEFRN
C[C@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccccc2)=C(c2ccc(/C(N)=N/O)cc2)O1	ZINC000064437219	563153057	/nfs/dbraw/zinc/15/30/57/563153057.db2.gz	UDZSKTJPIHSVDI-VWLOTQADSA-N	0	0	448.544	4.345	1	30		IIEFRN
O=C1c2ncc3c(c(COCc4ccccc4F)cn3Cc3ccc(F)cc3)c2CCN1O	ZINC000071319396	563162243	/nfs/dbraw/zinc/16/22/43/563162243.db2.gz	IZLNWXBYDXSCQD-UHFFFAOYSA-N	0	0	449.457	4.467	1	30		IIEFRN
CCn1cc(C2N=NC(=S)N2N=Cc2ccc(C(C)(C)C)cc2)c(=O)c2ccc(C)nc21	ZINC000072181344	563167165	/nfs/dbraw/zinc/16/71/65/563167165.db2.gz	GWTCPTYFMRJJBQ-DHRITJCHSA-N	0	0	446.580	4.452	1	30		IIEFRN
CC(C)CC#C[C@](O)(c1ccc(N(C)S(=O)(=O)c2ccccc2)cc1)C(F)(F)F	ZINC000084689786	563176218	/nfs/dbraw/zinc/17/62/18/563176218.db2.gz	JTRCVYFIPTWBIX-FQEVSTJZSA-N	0	0	425.472	4.311	1	30		IIEFRN
N#CC1CCN(c2nc3ccccc3nc2OC2CN(c3ccc4ccccc4n3)C2)CC1	ZINC000096168741	563195284	/nfs/dbraw/zinc/19/52/84/563195284.db2.gz	QIOHKGLJJSDRKO-UHFFFAOYSA-N	0	0	436.519	4.186	1	30		IIEFRN
C=C1COC(=O)[C@]12C[C@@]1(C)[C@@H]([C@H]2OC(=O)/C(C)=C/C)[C@H](OC(=O)/C(C)=C/C)CC[C@H]1C	ZINC000100777976	571826515	/nfs/dbraw/zinc/82/65/15/571826515.db2.gz	SRBBDMVRDLLMJD-QVAXZPECSA-N	0	0	430.541	4.298	1	30	endogenous,in-man	IIEFRN
CC(=NN=C(N)Sc1cc(O)n(-c2ccc(Cl)c(Cl)c2)c1O)c1cccs1	ZINC000013154809	518448514	/nfs/dbraw/zinc/44/85/14/518448514.db2.gz	URBMKPBTNIPICZ-FGJCKKKHSA-N	0	0	441.365	4.159	1	30		IIEFRN
COc1ccc(CN=Nc2nc(Nc3ccccc3)nc(N3CCCCC3)n2)cc1OC	ZINC000035073508	523460366	/nfs/dbraw/zinc/46/03/66/523460366.db2.gz	IZOFUPNVUOGQTP-JLPGSUDCSA-N	0	0	433.516	4.069	1	30		IIEFRN
Cc1c2cc(Cl)ccc2sc1S(=O)(=O)NC(N=N)Nc1ccc(Cl)cc1	ZINC000006010075	562945758	/nfs/dbraw/zinc/94/57/58/562945758.db2.gz	VZOXVAVAGUOFGQ-UHFFFAOYSA-N	0	0	429.354	4.137	1	30		IIEFRN
CCCCC#C[C@@H]1C=C[C@@H](Oc2cc(OC)c(OC)c(OC)c2)[C@H](COC(=O)OCC)O1	ZINC000008017624	562948862	/nfs/dbraw/zinc/94/88/62/562948862.db2.gz	AMVKWTQCXHLFRT-JUXOCIIHSA-N	0	0	448.512	4.150	1	30		IIEFRN
CC1(C)C(=O)NN=C1c1ccc(NC2=C(Cc3cccc(C#N)c3)C(=O)CCC2)cc1F	ZINC000013587318	562995609	/nfs/dbraw/zinc/99/56/09/562995609.db2.gz	WNUOOVYVQLAOGQ-UHFFFAOYSA-N	0	0	430.483	4.219	1	30		IIEFRN
C/C(=N\NC(=S)NNC(=S)Nc1cc(Cl)c(Cl)cc1Cl)c1ccccn1	ZINC000013650680	562999051	/nfs/dbraw/zinc/99/90/51/562999051.db2.gz	UFAJOETWSOYHSY-ODCIPOBUSA-N	0	0	447.804	4.132	1	30		IIEFRN
N#CCNC(=O)C1(NC(=O)c2ccc(-c3ccc(-c4ccno4)cc3)cc2)CCCCC1	ZINC000013676360	563000478	/nfs/dbraw/zinc/00/04/78/563000478.db2.gz	IEMWVIHJZPIGLR-UHFFFAOYSA-N	0	0	428.492	4.081	1	30		IIEFRN
CC(C)Oc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2	ZINC000014958224	563015929	/nfs/dbraw/zinc/01/59/29/563015929.db2.gz	OHSODMATVZZWII-UHFFFAOYSA-N	0	0	431.880	4.374	1	30		IIEFRN
O=c1nc2n(-c3ccccc3)c3ccccc3nc-2c(=O)n1CCCCCCCCS	ZINC000026168068	563029361	/nfs/dbraw/zinc/02/93/61/563029361.db2.gz	ABKZJMPWSRDTBM-UHFFFAOYSA-N	0	0	434.565	4.318	1	30		IIEFRN
N#CCCNC(=S)C1=CC(C(F)(F)F)(C(F)(F)F)Oc2ccc([N+](=O)[O-])cc21	ZINC000026389579	563031646	/nfs/dbraw/zinc/03/16/46/563031646.db2.gz	VAVKORLWGHXGMK-UHFFFAOYSA-N	0	0	425.310	4.476	1	30		IIEFRN
N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1ccc(Cl)c(Cl)c1	ZINC000028529723	563057386	/nfs/dbraw/zinc/05/73/86/563057386.db2.gz	BNAFFKOTSISKMR-UHFFFAOYSA-N	0	0	443.338	4.296	1	30		IIEFRN
C=CCNC(=O)[C@@]1(N(CC(C)(C)C)C(=O)c2cccnc2)CCCc2cc(OC)ccc21	ZINC000028953469	563069940	/nfs/dbraw/zinc/06/99/40/563069940.db2.gz	YCCGKLMXLLZRMB-AREMUKBSSA-N	0	0	435.568	4.113	1	30		IIEFRN
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc([S@](=O)C(F)(F)C(F)F)cc1F	ZINC000031500250	563083393	/nfs/dbraw/zinc/08/33/93/563083393.db2.gz	RVQSTZNBXXJVHY-GDLZYMKVSA-N	0	0	442.312	4.031	1	30		IIEFRN
C=C1[C@@H]2[C@@H]3OC(C)(C)O[C@]34CC(=O)C(C)=C([C@H]3OC(C)(C)O[C@@H]3[C@]2(C)CC[C@@H]1O)C4(C)C	ZINC000031852814	563083582	/nfs/dbraw/zinc/08/35/82/563083582.db2.gz	XJGPBSYSHGUSPT-UCNCCPTASA-N	0	0	446.584	4.059	1	30		IIEFRN
O=C1COCC2=C1[C@@H](c1ccc(F)c(Br)c1)C1=C(COC3(CCCC3)C1=O)N2	ZINC000040568446	563105158	/nfs/dbraw/zinc/10/51/58/563105158.db2.gz	XZWCZDHTOLUFGC-QGZVFWFLSA-N	0	0	448.288	4.135	1	30		IIEFRN
COc1cc(C2=C(c3cc(C)c(OC)c(C)c3)[C@@H](OC(C)=O)CC2=O)cc(OC)c1OC	ZINC000040585278	563105453	/nfs/dbraw/zinc/10/54/53/563105453.db2.gz	JBKWPUHKNFNPLJ-IBGZPJMESA-N	0	0	440.492	4.153	1	30		IIEFRN
Cc1c2cc[nH]c2ccc1Nc1c2cc(/C=C/C(=O)N3CC[C@@H](O)C3)sc2ncc1C#N	ZINC000040918947	563111923	/nfs/dbraw/zinc/11/19/23/563111923.db2.gz	HAWYDMHDXJUGRR-OUGHUQCRSA-N	0	0	443.532	4.308	1	30		IIEFRN
COc1cc([C@@H]2Oc3c(c(OC)cc(O)c3C(=O)/C=C/c3ccccc3)C[C@@H]2O)ccc1O	ZINC000043063404	563117728	/nfs/dbraw/zinc/11/77/28/563117728.db2.gz	DOVZXLLTBZQJDB-ALFJMTECSA-N	0	0	448.471	4.048	1	30		IIEFRN
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@@H](O)[C@@]2(C)CO2)C[C@@H](O)C[C@@H]1O	ZINC000043693056	563121214	/nfs/dbraw/zinc/12/12/14/563121214.db2.gz	BHERBPSRYGFACH-YFVIFBBESA-N	0	0	428.613	4.470	1	30		IIEFRN
N#Cc1c(F)c(C#N)c(C(C(=O)c2ccccc2)=C2NCCN2)c(F)c1Nc1ccccc1	ZINC000045352163	563132356	/nfs/dbraw/zinc/13/23/56/563132356.db2.gz	JYMRJHHFZKEECA-UHFFFAOYSA-N	0	0	441.441	4.196	1	30		IIEFRN
CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2nc(C)c(C)s2)c(Cl)c1	ZINC000066099954	563158181	/nfs/dbraw/zinc/15/81/81/563158181.db2.gz	BWQSHCDPSQDWGQ-HCGXMYGOSA-N	0	0	447.908	4.202	1	30		IIEFRN
COc1ccc(C(C)(C)C)cc1Cn1c(C(=O)NCC2(CO)CC2)cc2cc(C#N)ccc21	ZINC000071318864	563162165	/nfs/dbraw/zinc/16/21/65/563162165.db2.gz	DYNCAYKKYHHXGH-UHFFFAOYSA-N	0	0	445.563	4.370	1	30		IIEFRN
CN(c1ccc([C@](O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	ZINC000084688079	563175980	/nfs/dbraw/zinc/17/59/80/563175980.db2.gz	DHNCBPDODFIQEF-JOCHJYFZSA-N	0	0	445.462	4.313	1	30		IIEFRN
N#C[C@H]1[C@@H](c2ccc(C#Cc3ccc(F)cc3)cc2)[C@H](CO)N1C(=O)Nc1ccc(F)cc1	ZINC000095602360	563193105	/nfs/dbraw/zinc/19/31/05/563193105.db2.gz	RIMLVFYSAWNNSE-CCDWMCETSA-N	0	0	443.453	4.249	1	30		IIEFRN
O=C(c1ccccc1)N1CC[C@H]2[C@@H]1c1cc(C#Cc3cccc(F)c3)ccc1N[C@H]2CO	ZINC000095604331	563193735	/nfs/dbraw/zinc/19/37/35/563193735.db2.gz	NWUYLRQWYSDAMH-ZSQFBXSQSA-N	0	0	426.491	4.215	1	30		IIEFRN
CSc1ccc(/C=C2\N=C(c3ccccc3)N(/N=C3\C(=O)Nc4ccccc43)C2=O)cc1	ZINC000001089770	562920393	/nfs/dbraw/zinc/92/03/93/562920393.db2.gz	UOFUWGXMINBKEP-QNGOZBTKSA-N	0	0	438.512	4.395	1	30		IIEFRN
C[C@@H]1SC2=NC3=C(c4ccccc4C3=O)[C@@H](c3ccc(Br)cc3)N2C1=O	ZINC000001626652	562923344	/nfs/dbraw/zinc/92/33/44/562923344.db2.gz	SBLIENYMLFEZBF-DYZYQPBXSA-N	0	0	425.307	4.431	1	30		IIEFRN
CC(C)C[C@H](CCS(=O)(=O)c1ccc2ccccc2c1)C(=O)N[C@H](C=O)CC(C)C	ZINC000001893722	562925239	/nfs/dbraw/zinc/92/52/39/562925239.db2.gz	ZIHDCWGBLPZTRG-VXKWHMMOSA-N	0	0	431.598	4.396	1	30		IIEFRN
COc1ccc(-c2nc3cc(Cl)ccc3o2)cc1NC(=O)NCCCCCC(=O)NO	ZINC000003818718	562938740	/nfs/dbraw/zinc/93/87/40/562938740.db2.gz	HZGUVCKYMCTGIS-UHFFFAOYSA-N	0	0	446.891	4.344	1	30		IIEFRN
N#Cc1cccc(NC(=O)Nc2ccc3cc(C(=O)N[C@H]4CN5CCC4CC5)sc3c2)c1	ZINC000003938427	562939514	/nfs/dbraw/zinc/93/95/14/562939514.db2.gz	QNQOVTZANISRRO-FQEVSTJZSA-N	0	0	445.548	4.241	1	30		IIEFRN
O=C(N[C@H](Cc1ccc2ccccc2c1)C(=O)OCCCS)C1Cc2ccccc2C1	ZINC000013586985	562995550	/nfs/dbraw/zinc/99/55/50/562995550.db2.gz	UOSWESUXIRNRFM-XMMPIXPASA-N	0	0	433.573	4.145	1	30		IIEFRN
C=C1CCN([C@H](CC(C)C)C(=O)NCc2ccc(Cl)cc2)S(=O)(=O)c2ccccc21	ZINC000013829989	563011014	/nfs/dbraw/zinc/01/10/14/563011014.db2.gz	UOEGPNVJDNLIFW-OAQYLSRUSA-N	0	0	447.000	4.479	1	30		IIEFRN
Cc1ncccc1[C@H](C#N)N1CCN(C(=O)C[C@@H](Nc2ccccc2)c2ccccc2)CC1	ZINC000013833330	563011751	/nfs/dbraw/zinc/01/17/51/563011751.db2.gz	HBGPXVSHANSTKF-FTJBHMTQSA-N	0	0	439.563	4.342	1	30		IIEFRN
C=CC[C@@]1([C@H](C)[C@@H](OC(C)=O)c2ccc(OC)c(OC)c2)C=C(OC)C(OC)=CC1=O	ZINC000014658214	563014692	/nfs/dbraw/zinc/01/46/92/563014692.db2.gz	SVCDSCSVRZHKRQ-PQRODAJWSA-N	0	0	430.497	4.150	1	30		IIEFRN
COC(=O)N=C1NC[C@H](c2ccc(OCc3ccccc3)c(OCc3ccccc3)c2)N1	ZINC000027706286	563045577	/nfs/dbraw/zinc/04/55/77/563045577.db2.gz	WLDOPIPWANTOGQ-OAQYLSRUSA-N	0	0	431.492	4.201	1	30		IIEFRN
C=CCNC(=O)[C@@H](N(C(=O)c1cccnc1)[C@H](C)c1ccccc1)C(Cl)(Cl)Cl	ZINC000028953212	563069909	/nfs/dbraw/zinc/06/99/09/563069909.db2.gz	QEODWBSNZSDZTQ-RHSMWYFYSA-N	0	0	440.758	4.326	1	30		IIEFRN
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@@H](OC(=O)CCCCC)C1=CCOC1=O	ZINC000028956277	563070330	/nfs/dbraw/zinc/07/03/30/563070330.db2.gz	DYCJVCVWQNHRAI-BQFZYXLFSA-N	0	0	448.600	4.094	1	30		IIEFRN
C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2ccc(CCCC)cc2)cc1OC	ZINC000029126233	563074565	/nfs/dbraw/zinc/07/45/65/563074565.db2.gz	RHBDKBJPJXHEFQ-AREMUKBSSA-N	0	0	433.548	4.100	1	30		IIEFRN
COc1ccc(-c2noc(C)c2C(=O)N=C(N)NCc2cc(Cl)cc(Cl)c2)cc1	ZINC000034775655	563087076	/nfs/dbraw/zinc/08/70/76/563087076.db2.gz	DFAMLAZFSKMPLB-UHFFFAOYSA-N	0	0	433.295	4.210	1	30		IIEFRN
C=C(C#Cc1ccc(OC)cc1)CCN1C=C(C(=O)OCC)[C@H](c2ccccc2)NC1=O	ZINC000038142398	563096039	/nfs/dbraw/zinc/09/60/39/563096039.db2.gz	SZYYZRCNMYKIRC-DEOSSOPVSA-N	0	0	430.504	4.207	1	30		IIEFRN
CC[C@@H]1C(=O)N(CCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1	ZINC000038148615	563096379	/nfs/dbraw/zinc/09/63/79/563096379.db2.gz	WOCYCYVDERBJIY-FKSYRZLGSA-N	0	0	425.920	4.249	1	30		IIEFRN
C=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)O[C@@H]1O[C@@H](C)[C@@H](O)[C@H](O)[C@H]1O	ZINC000040379930	563099572	/nfs/dbraw/zinc/09/95/72/563099572.db2.gz	SHBMAOBNYQEHHP-YEIFRONOSA-N	0	0	436.633	4.354	1	30		IIEFRN
N#Cc1ccc(N2CCN(c3nnc(Cc4cccc(Cl)c4)c4ccccc43)CC2)nc1	ZINC000040425395	563103067	/nfs/dbraw/zinc/10/30/67/563103067.db2.gz	UWCQBFHABOTGRR-UHFFFAOYSA-N	0	0	440.938	4.467	1	30		IIEFRN
C=C(CC)C(=O)c1ccc(OCC(=O)Nc2ccc3c(c2)C(=O)NC3=O)c(Cl)c1Cl	ZINC000040933947	563112292	/nfs/dbraw/zinc/11/22/92/563112292.db2.gz	ZNKDZJODRWKMBV-UHFFFAOYSA-N	0	0	447.274	4.043	1	30		IIEFRN
CCCCCCCCC(=O)N1CCN([C@H](CC)c2nc3ccccc3c(=O)n2C)CC1	ZINC000049709216	563139150	/nfs/dbraw/zinc/13/91/50/563139150.db2.gz	ANTQUTYLUVJNQE-JOCHJYFZSA-N	0	0	426.605	4.279	1	30		IIEFRN
CC(=O)Nc1ccc(NC(=O)[C@]2(C)Cc3c(nccc3-c3ccc4c(c3)OCO4)O2)cc1	ZINC000061929373	563150406	/nfs/dbraw/zinc/15/04/06/563150406.db2.gz	QRPSCUVQUDPTQW-DEOSSOPVSA-N	0	0	431.448	4.418	3	30		IIEFRN
C#CCN1C=CC(=O)[C@@H](OC(=O)Nc2ccc(C)cc2)[C@H]1c1ccccc1Br	ZINC000061936358	563150982	/nfs/dbraw/zinc/15/09/82/563150982.db2.gz	KAKOFVKZTPYMLS-NHCUHLMSSA-N	0	0	439.309	4.448	3	30		IIEFRN
CC(C)(C)OC(=O)N=C(NC1=NC(=O)CN1C(C)(C)C)Nc1ccc(Cl)c(Cl)c1	ZINC000072142501	563164765	/nfs/dbraw/zinc/16/47/65/563164765.db2.gz	TWYBUDASLYDCGG-UHFFFAOYSA-N	0	0	442.347	4.283	1	30		IIEFRN
COc1ccc(CCN2C(=O)C(O)=C(C(=O)c3ccccc3)[C@@H]2c2ccc(O)cc2)cc1	ZINC000073129833	563168612	/nfs/dbraw/zinc/16/86/12/563168612.db2.gz	DQTYINWWUYSCPW-QHCPKHFHSA-N	0	0	429.472	4.222	1	30		IIEFRN
Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)N2CCOCC2)cc1	ZINC000073312605	563172376	/nfs/dbraw/zinc/17/23/76/563172376.db2.gz	JJIMFZACOOJEFI-UHFFFAOYSA-N	0	0	436.899	4.279	1	30		IIEFRN
CC1(C)Cc2cc(Cl)ccc2C(N[C@@H](Cc2ccccc2)c2ncc(C#N)c(=O)[n-]2)=[NH+]1	ZINC000095602622	563193186	/nfs/dbraw/zinc/19/31/86/563193186.db2.gz	SSQLUPVACAMCTQ-FQEVSTJZSA-N	0	0	431.927	4.362	1	30	in-vitro	IIEFRN
C=CC[C@H](NC(C)=O)C(=O)N1CCC[C@H]1c1nc(-c2ccc(-c3ccccc3)cc2)c[nH]1	ZINC000095603833	563193587	/nfs/dbraw/zinc/19/35/87/563193587.db2.gz	XGMDGLQJBUCLOO-UPVQGACJSA-N	0	0	428.536	4.488	1	30		IIEFRN
O=C(c1ccccc1F)N1CC[C@@H]2[C@H]1c1cc(C#Cc3ccc(F)cc3)ccc1N[C@H]2CO	ZINC000095794898	563194439	/nfs/dbraw/zinc/19/44/39/563194439.db2.gz	IDYYQGWMPBEZJG-MZBJOSPHSA-N	0	0	444.481	4.354	1	30		IIEFRN
CO[C@@]1(CC=C(C)C)C(=O)C(CC=C(C)C)C(=O)[C@](O)(C(=O)C=Cc2ccccc2)C1=O	ZINC000014594077	291382165	/nfs/dbraw/zinc/38/21/65/291382165.db2.gz	YUMQTFFNTQBOGJ-GZCDYTBJSA-N	0	0	438.520	4.062	1	30	biogenic,in-vitro	IIEFRN
NC(=NS(=O)(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)Nc1ccc(Cl)cc1	ZINC000005579365	562944182	/nfs/dbraw/zinc/94/41/82/562944182.db2.gz	MYQLXLGLKAOCDH-UHFFFAOYSA-N	0	0	445.772	4.493	1	30		IIEFRN
CCCCCCCCCCCCCC[C@H](C(=O)OC)[C@@](O)(CC(=O)OC)C(=O)OC	ZINC000008681571	562961695	/nfs/dbraw/zinc/96/16/95/562961695.db2.gz	RQTDIDYLOQZACG-XXBNENTESA-N	0	0	430.582	4.334	1	30		IIEFRN
CCO[P@@](=O)(c1ccc(-c2ccccc2)cc1)N1Cc2ccccc2C[C@@H]1C(=O)NO	ZINC000013472493	562988053	/nfs/dbraw/zinc/98/80/53/562988053.db2.gz	PTSHMCCZVCAMNJ-IPBJYNAHSA-N	0	0	436.448	4.141	1	30		IIEFRN
CC(=O)c1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1	ZINC000013679728	563000763	/nfs/dbraw/zinc/00/07/63/563000763.db2.gz	GAFBIUNXSWKZSH-UONOGXRCSA-N	0	0	445.445	4.306	1	30		IIEFRN
CCCc1nc(-n2cccc2)c(C#N)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1	ZINC000013832356	563011360	/nfs/dbraw/zinc/01/13/60/563011360.db2.gz	SIVSOBXJFOBQKQ-UHFFFAOYSA-N	0	0	434.507	4.393	1	30		IIEFRN
C=C(C)[C@H](O)CC/C(C)=C/Cc1c(O)cc2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	ZINC000015122030	563017698	/nfs/dbraw/zinc/01/76/98/563017698.db2.gz	VALTWXVTFHGVHS-XRZLUYHLSA-N	0	0	440.492	4.422	1	30	in-vitro	IIEFRN
CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)Cc1cccc2ccccc21	ZINC000027311578	563041393	/nfs/dbraw/zinc/04/13/93/563041393.db2.gz	OITJHBJCHPRBCI-UPVQGACJSA-N	0	0	432.520	4.017	1	30		IIEFRN
COc1ccc(COC(=O)O[C@@H]2CC[C@]3(CO3)[C@@H]([C@@]3(C)O[C@@H]3CC=C(C)C)[C@@H]2OC)cc1	ZINC000027425640	563042236	/nfs/dbraw/zinc/04/22/36/563042236.db2.gz	JEHMSGLBTLTGHB-AJKYEQNVSA-N	0	0	446.540	4.425	1	30		IIEFRN
CCOCCOC(=O)C(=O)Nc1nc(-c2cc(-c3c(F)cccc3Cl)no2)cs1	ZINC000027654836	563045244	/nfs/dbraw/zinc/04/52/44/563045244.db2.gz	LRHWBQLTPRQAQW-UHFFFAOYSA-N	0	0	439.852	4.425	1	30		IIEFRN
N#Cc1cnc2ccc(NCCN3CCOCC3)cc2c1Oc1ccc(F)c(Cl)c1	ZINC000028604183	563059627	/nfs/dbraw/zinc/05/96/27/563059627.db2.gz	YZVMGHDYPOFPBH-UHFFFAOYSA-N	0	0	426.879	4.435	1	30		IIEFRN
C[C@@](O)(c1[nH]c2cc(C(F)(F)F)c(C#N)cc2c1I)C(F)(F)F	ZINC000028818447	563064941	/nfs/dbraw/zinc/06/49/41/563064941.db2.gz	IZPNMVPNQLMWBB-LLVKDONJSA-N	0	0	448.104	4.433	1	30		IIEFRN
CCOC(=O)c1cnc2c3c(nn2c1N)c(C#N)c(C(F)(F)F)cc3-c1ccccc1	ZINC000028948309	563069218	/nfs/dbraw/zinc/06/92/18/563069218.db2.gz	LFBBMZDTDAIFTO-UHFFFAOYSA-N	0	0	425.370	4.199	1	30		IIEFRN
C#CCOc1ccc(CCNC(=O)[C@H](CC2=C(C)CCCC2(C)C)OCC#C)cc1OC	ZINC000029126695	563074772	/nfs/dbraw/zinc/07/47/72/563074772.db2.gz	NUPVNHTXGZGOIC-VWLOTQADSA-N	0	0	437.580	4.301	1	30		IIEFRN
C#CCNC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000029127394	563074941	/nfs/dbraw/zinc/07/49/41/563074941.db2.gz	MGBIUWWOXMHKFE-DIENXTIDSA-N	0	0	429.645	4.143	1	30		IIEFRN
N#Cc1ccc(/C=C/C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1	ZINC000034636432	563086698	/nfs/dbraw/zinc/08/66/98/563086698.db2.gz	FDNBRUPZXDMACL-LFYBBSHMSA-N	0	0	425.404	4.372	1	30		IIEFRN
CCCCCCCC[C@H]([NH2+][C@H](C)C(=O)[O-])C(=O)N[C@@H](CC(C)C)C(=O)Nc1ccccc1	ZINC000034801764	563087514	/nfs/dbraw/zinc/08/75/14/563087514.db2.gz	QSYNMGQKALWUKE-HJNYFJLDSA-N	0	0	447.620	4.338	1	30		IIEFRN
C=C([C@H](C[C@@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C[C@H]1OC(=O)/C(C)=C\C	ZINC000035849511	563090171	/nfs/dbraw/zinc/09/01/71/563090171.db2.gz	RYCPLJPOJZTHII-QMZRUYQQSA-N	0	0	432.557	4.434	1	30		IIEFRN
O=C(CCCCCCOc1ccc(NC(=O)Cc2c[nH]c3ccccc23)cc1F)NO	ZINC000040576038	563105315	/nfs/dbraw/zinc/10/53/15/563105315.db2.gz	SCYRNQUNRQOOHP-UHFFFAOYSA-N	0	0	427.476	4.323	1	30		IIEFRN
CC(=O)N1c2nc[nH]c(=O)c2NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000040879120	563109664	/nfs/dbraw/zinc/10/96/64/563109664.db2.gz	OWJCPAIAFPTPMF-SFHVURJKSA-N	0	0	447.322	4.240	1	30		IIEFRN
CC(C)NC(=O)[C@H](C)[C@H]1CC[C@@H](C[C@@H](C)n2cc(C#Cc3cccc4ccccc34)nn2)O1	ZINC000040934402	563112455	/nfs/dbraw/zinc/11/24/55/563112455.db2.gz	JBDAKXAPWVJYEC-ZLAJYTSZSA-N	0	0	444.579	4.491	1	30		IIEFRN
COC(=O)[C@@H](NC(=O)[C@H](CC(C)C)Nc1ccc(C#N)c2ccccc12)c1ccc(O)cc1	ZINC000045337547	563131614	/nfs/dbraw/zinc/13/16/14/563131614.db2.gz	GAANZQPJNKYTBL-ZEQRLZLVSA-N	0	0	445.519	4.274	1	30		IIEFRN
COC(=O)CCC(=O)OC[C@]1(C)CCC[C@]2(C)[C@H]3CC[C@](O)(C(C)C)C=C3C(=O)C[C@@]12C	ZINC000045367219	563133151	/nfs/dbraw/zinc/13/31/51/563133151.db2.gz	AHBQIYSLXQMIEO-WBZPMCRCSA-N	0	0	448.600	4.382	1	30		IIEFRN
COc1ccc(C(=O)C(=C2NCCN2)c2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)cc1	ZINC000045369476	563133350	/nfs/dbraw/zinc/13/33/50/563133350.db2.gz	MIIJSYBXRDAEJE-UHFFFAOYSA-N	0	0	447.709	4.143	1	30		IIEFRN
CCNC(=S)NN=C(c1cccc(Br)c1)c1cccc(Br)c1	ZINC000045372748	563133547	/nfs/dbraw/zinc/13/35/47/563133547.db2.gz	CXQWYHDDYQTDBT-UHFFFAOYSA-N	0	0	441.192	4.448	1	30		IIEFRN
N#Cc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)cc1	ZINC000061896467	563147438	/nfs/dbraw/zinc/14/74/38/563147438.db2.gz	YQADNIJPRRWEOT-OAQYLSRUSA-N	0	0	425.448	4.038	3	30		IIEFRN
N#Cc1cccc(NC(=O)c2cc([C@H]3CCCCN3C(=O)c3ccc4c(c3)CCO4)on2)c1	ZINC000061905750	563148381	/nfs/dbraw/zinc/14/83/81/563148381.db2.gz	LPAOHWSSUQTETP-OAQYLSRUSA-N	0	0	442.475	4.101	3	30		IIEFRN
C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2nc(Br)cs2)CC1	ZINC000062241903	563152147	/nfs/dbraw/zinc/15/21/47/563152147.db2.gz	XXNJHIJZQXGDEO-UHFFFAOYSA-N	0	0	441.782	4.119	1	30		IIEFRN
C[C@]1(c2ccccc2)CC(S(=O)(=O)c2ccc(/C(N)=N/O)cc2)=C(c2ccccc2)O1	ZINC000064380900	563152789	/nfs/dbraw/zinc/15/27/89/563152789.db2.gz	YEWYTYVZOHTSTI-XMMPIXPASA-N	0	0	434.517	4.259	1	30		IIEFRN
C[C@](O)(COc1ccc(C#N)c2ccccc12)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000066167073	563159752	/nfs/dbraw/zinc/15/97/52/563159752.db2.gz	BCJNRNBOQWJRIM-QFIPXVFZSA-N	0	0	439.393	4.370	1	30	in-vitro	IIEFRN
N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3cccc(F)c3F)CC2)cc1	ZINC000072185163	563168000	/nfs/dbraw/zinc/16/80/00/563168000.db2.gz	UTFMUFSYZYTQRD-DEOSSOPVSA-N	0	0	432.474	4.215	1	30		IIEFRN
Cc1cc(C)c(S(=O)(=O)N[C@H](Cc2c[nH]c3c2cccc3C#N)C(F)(F)F)c(C)c1	ZINC000088265811	563180404	/nfs/dbraw/zinc/18/04/04/563180404.db2.gz	NHIKVVXPLBWTNX-GOSISDBHSA-N	0	0	435.471	4.417	1	30		IIEFRN
CN(C)c1ccc(Nc2c(Cl)c(Cl)c(C#N)c(Cl)c2C#N)c2nc[nH]c(=O)c12	ZINC000096932871	563198944	/nfs/dbraw/zinc/19/89/44/563198944.db2.gz	AKYFJQGFCYRNNP-UHFFFAOYSA-N	0	0	433.686	4.436	1	30		IIEFRN
CCCCCCCCCCCCCCC(=O)O[C@H](CO)CO[P@@](=O)([O-])OCC[NH3+]	ZINC000032840585	571745265	/nfs/dbraw/zinc/74/52/65/571745265.db2.gz	GIUNBNKDUHWVHI-LJQANCHMSA-N	0	0	439.530	4.074	1	30	endogenous,in-man	IIEFRN
COC(=O)[C@H](CC[C@H]1C[C@H](OC)N(C(=O)OCc2ccccc2)C1)/N=C/c1ccccc1	ZINC000006040571	562945985	/nfs/dbraw/zinc/94/59/85/562945985.db2.gz	GBRRITNADBFKAB-HJSHIZDTSA-N	0	0	438.524	4.059	1	30		IIEFRN
C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@H]4[C@@H](O)CC4=CC(=O)CC[C@@]45C)[C@@H]3C(=O)N2C1	ZINC000008681841	562961688	/nfs/dbraw/zinc/96/16/88/562961688.db2.gz	JRKNTCDSHHKHTC-QBGJVOLSSA-N	0	0	425.613	4.218	1	30		IIEFRN
COc1ncccc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C	ZINC000013679714	563000815	/nfs/dbraw/zinc/00/08/15/563000815.db2.gz	FNOJODPBNQXNDZ-UONOGXRCSA-N	0	0	433.434	4.112	1	30		IIEFRN
CNC(=O)c1ccc(C#Cc2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cn1	ZINC000014957183	563015928	/nfs/dbraw/zinc/01/59/28/563015928.db2.gz	ZMHVJFIIASNLTM-UHFFFAOYSA-N	0	0	437.421	4.421	1	30		IIEFRN
CCCC[C@@H](C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1	ZINC000028456882	563054771	/nfs/dbraw/zinc/05/47/71/563054771.db2.gz	DGHWUYQHCWDSCX-QGZVFWFLSA-N	0	0	440.525	4.149	1	30		IIEFRN
N#Cc1cnc2cnc(NCCCN3CCOCC3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000028529655	563057388	/nfs/dbraw/zinc/05/73/88/563057388.db2.gz	NXVAWZCBOMXMGU-UHFFFAOYSA-N	0	0	440.910	4.172	1	30		IIEFRN
C[C@](C#N)(COc1ccccc1Br)NC(=O)c1ccc(OC(F)(F)F)cc1	ZINC000029044573	563072410	/nfs/dbraw/zinc/07/24/10/563072410.db2.gz	LBHLZOGLPVWUHD-KRWDZBQOSA-N	0	0	443.219	4.439	1	30		IIEFRN
CCOC(=O)c1c[nH]c2c3c(nn2c1=O)c(C#N)c(C(F)(F)F)cc3-c1ccccc1	ZINC000028948264	563069170	/nfs/dbraw/zinc/06/91/70/563069170.db2.gz	OOFOELLEZKKOBJ-UHFFFAOYSA-N	0	0	426.354	4.322	1	30		IIEFRN
COC(=O)C1=C(c2ccccn2)N(Cc2ccc(Cl)cc2)[C@@H](c2ccccn2)CC1=O	ZINC000028971155	563071177	/nfs/dbraw/zinc/07/11/77/563071177.db2.gz	ANFLAHGQFJOLID-HXUWFJFHSA-N	0	0	433.895	4.230	1	30		IIEFRN
O=C(CC1CCN(C(=O)c2cccc(C#Cc3ccccn3)c2)CC1)Nc1ccc(O)cc1	ZINC000034298621	563086034	/nfs/dbraw/zinc/08/60/34/563086034.db2.gz	ZZYPNFRQRIAOSY-UHFFFAOYSA-N	0	0	439.515	4.068	1	30		IIEFRN
C=C1[C@@H](O)CCC(C)(C)[C@@H]1Cc1c(O)c2c(O)cc(-c3ccc(O)c(O)c3)oc-2cc1=O	ZINC000043016089	563116881	/nfs/dbraw/zinc/11/68/81/563116881.db2.gz	OISBJOVEPZACQR-CVEARBPZSA-N	0	0	438.476	4.178	1	30		IIEFRN
COc1ccc(CCCC(=O)N[C@@H](N=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc1	ZINC000045506175	563134830	/nfs/dbraw/zinc/13/48/30/563134830.db2.gz	FQMPCLYFSSMAJX-QHCPKHFHSA-N	0	0	435.572	4.354	1	30		IIEFRN
COc1cc(Nc2cc(C#N)cn(Cc3ccc(F)cc3)c2=O)ccc1-n1cnc(C)c1	ZINC000059150813	563146329	/nfs/dbraw/zinc/14/63/29/563146329.db2.gz	NOFNUDXLUYLHBS-UHFFFAOYSA-N	0	0	429.455	4.154	1	30		IIEFRN
N#Cc1ccc(Cn2cncc2CN2CCCN(C(=O)c3cccc4ccccc43)CC2)cc1	ZINC000066122932	563159274	/nfs/dbraw/zinc/15/92/74/563159274.db2.gz	ZBOLHPLNRJSEIK-UHFFFAOYSA-N	0	0	449.558	4.304	1	30		IIEFRN
O=C1CS/C(=N\N=C2/C(=O)Nc3ccccc32)N1c1ccc(OCc2ccccc2)cc1	ZINC000071329962	563162333	/nfs/dbraw/zinc/16/23/33/563162333.db2.gz	IPCFGPWVNDQXEV-PNHLSOANSA-N	0	0	442.500	4.058	1	30		IIEFRN
Cc1ccc(/C(=N/O)N2CCN(c3ccc(F)cc3)CC2)c(OCc2ccccc2F)n1	ZINC000072185543	563168111	/nfs/dbraw/zinc/16/81/11/563168111.db2.gz	QKKPCKKXAFABFZ-NFFVHWSESA-N	0	0	438.478	4.205	1	30		IIEFRN
CCc1ccc([C@@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000073219319	563170456	/nfs/dbraw/zinc/17/04/56/563170456.db2.gz	LXWGYQCHYALFHX-HSZRJFAPSA-N	0	0	445.519	4.123	1	30		IIEFRN
Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Oc1ccc(C(=O)NCC(C)(C)O)cc1	ZINC000073295762	563172067	/nfs/dbraw/zinc/17/20/67/563172067.db2.gz	GQTKYRSGBNQPSZ-UHFFFAOYSA-N	0	0	438.915	4.307	1	30		IIEFRN
CN(c1ccc([C@@](O)(C#Cc2ccccc2)C(F)(F)F)cc1)S(=O)(=O)c1ccccc1	ZINC000084688078	563176003	/nfs/dbraw/zinc/17/60/03/563176003.db2.gz	DHNCBPDODFIQEF-QFIPXVFZSA-N	0	0	445.462	4.313	1	30		IIEFRN
O=C1CCc2ccc(OCC#CCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1	ZINC000095554397	563181088	/nfs/dbraw/zinc/18/10/88/563181088.db2.gz	FNZOOYYZKQCPEG-UHFFFAOYSA-N	0	0	444.362	4.083	1	30		IIEFRN
C#CCNC(=O)C[C@@H]1C[C@@]2(C(=O)OC)CC(C)(C)CC=C2N(CCCCCCCC)C1=O	ZINC000095568451	563183938	/nfs/dbraw/zinc/18/39/38/563183938.db2.gz	TZQKOEQMRUQCAB-FQRUVTKNSA-N	0	0	444.616	4.198	3	30		IIEFRN
CN1CCN(c2ccc(Nc3ncc(Cl)c(-c4cccc(CC#N)c4)n3)cc2F)CC1	ZINC000096272937	563196870	/nfs/dbraw/zinc/19/68/70/563196870.db2.gz	HJDWTGMIRQXKFE-UHFFFAOYSA-N	0	0	436.922	4.498	1	30		IIEFRN
N#Cc1cccc(C(=O)O[C@H]2C(=O)C=CN(C(=O)C=Cc3ccccc3)[C@@H]2c2ccccc2)c1	ZINC000096938178	563199700	/nfs/dbraw/zinc/19/97/00/563199700.db2.gz	OOZRBFNEVPFDKJ-AYFFHWRWSA-N	0	0	448.478	4.463	1	30		IIEFRN
C=C(C)[C@@H](O)Cc1c(O)c(C=CC(C)C)c2c(c1O)C(=O)C[C@@H](c1ccc(O)c(O)c1)O2	ZINC000039034546	291377694	/nfs/dbraw/zinc/37/76/94/291377694.db2.gz	FAUBWJZFUIHBLR-QLAXGMPUSA-N	0	0	440.492	4.364	1	30	biogenic,in-vitro	IIEFRN
C=CC[C@]1([C@H](C)[C@@H](OC(C)=O)c2ccc(OC)c(OC)c2)C=C(OC)C(OC)=CC1=O	ZINC000014658211	291378177	/nfs/dbraw/zinc/37/81/77/291378177.db2.gz	SVCDSCSVRZHKRQ-ZYNUUPFYSA-N	0	0	430.497	4.150	1	30	biogenic,in-vitro	IIEFRN
CC(=O)O[C@H]1CC[C@@H](C)[C@@]23C[C@@H](C[C@H](OC(=O)[C@H]4O[C@H]4c4ccccc4)[C@]12C)C(C)(C)O3	ZINC000096316290	291378517	/nfs/dbraw/zinc/37/85/17/291378517.db2.gz	UVQBFVAQOIQSEE-QNQXYPHRSA-N	0	0	442.552	4.364	1	30		IIEFRN
C=CCN1C(=O)/C(=C2\C(=O)Nc3ccc(Br)cc32)S/C1=N/c1nccs1	ZINC000038183400	518830963	/nfs/dbraw/zinc/83/09/63/518830963.db2.gz	KDFQGOKQDNDKGE-SQWDPEPJSA-N	0	0	447.339	4.018	1	30		IIEFRN
COc1cc([C@@H]2O[C@]34CC[C@@H](C(C)(C)C)C[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)ccc1O	ZINC000096336927	522933081	/nfs/dbraw/zinc/93/30/81/522933081.db2.gz	PGLZVZXJDOKOQM-NWKUTAJGSA-N	0	0	434.496	4.182	2	30		IIEFRN
CO[C@@]1([C@H]2c3ccccc3CCN2C(=O)OC(C)(C)C)C(=O)C(c2ccccc2)=C1N(C)C	ZINC000001860366	562925033	/nfs/dbraw/zinc/92/50/33/562925033.db2.gz	CFCIJWHBXHLKOF-AJTFRIOCSA-N	0	0	448.563	4.462	1	30		IIEFRN
CCOC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@@H]1OC(=O)OCC	ZINC000008020092	562948948	/nfs/dbraw/zinc/94/89/48/562948948.db2.gz	OHVPPIHKHZMNOX-ACRUOGEOSA-N	0	0	430.497	4.374	1	30		IIEFRN
CCCCCCCCCCCCCC[C@H](C(=O)OC)[C@](O)(CC(=O)OC)C(=O)OC	ZINC000008681573	562961693	/nfs/dbraw/zinc/96/16/93/562961693.db2.gz	RQTDIDYLOQZACG-AUSIDOKSSA-N	0	0	430.582	4.334	1	30		IIEFRN
C=C1CCN([C@H](CC(C)C)C(=O)Nc2ccc(OC)cc2)S(=O)(=O)c2ccccc21	ZINC000013829959	563011027	/nfs/dbraw/zinc/01/10/27/563011027.db2.gz	GJGHGWKBRWHDQR-OAQYLSRUSA-N	0	0	428.554	4.156	1	30		IIEFRN
C=C([C@@H](C[C@@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C[C@H]1OC(=O)/C(C)=C\C	ZINC000014968274	563016392	/nfs/dbraw/zinc/01/63/92/563016392.db2.gz	RYCPLJPOJZTHII-TWIFTSAGSA-N	0	0	432.557	4.434	1	30		IIEFRN
C=C[C@]1(C)CC[C@H]([C@H](C)C(=O)C(=CC(C)C)OC(C)=O)[C@]12C(=O)Oc1ccccc1C2=O	ZINC000017220087	563021751	/nfs/dbraw/zinc/02/17/51/563021751.db2.gz	VLAIOKFPOXWDDO-RJXYPKSVSA-N	0	0	438.520	4.480	1	30		IIEFRN
N#Cc1cnc2cnc(NCCN3CCOCC3)cc2c1Nc1cc(Cl)cc(Cl)c1	ZINC000028529734	563057393	/nfs/dbraw/zinc/05/73/93/563057393.db2.gz	QXGZFXTTXWORPP-UHFFFAOYSA-N	0	0	443.338	4.296	1	30		IIEFRN
CC/C(=N/Nc1ccc([N+](=O)[O-])cc1)Sc1cc(Cl)c(C)cc1S(N)(=O)=O	ZINC000040576130	563105289	/nfs/dbraw/zinc/10/52/89/563105289.db2.gz	ZBLAAHDPBNVTSV-SILNSSARSA-N	0	0	428.923	4.132	1	30		IIEFRN
CCC[C@H]1OC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1	ZINC000040764415	563106607	/nfs/dbraw/zinc/10/66/07/563106607.db2.gz	SFRJZUUWOHSDKB-HUUCEWRRSA-N	0	0	438.705	4.463	1	30		IIEFRN
C[C@H](C[C@@H]1CC[C@H]([C@@H](C)C(=O)N(C)Cc2ccccc2)O1)n1cc(C#CCCCC#N)nn1	ZINC000040864211	563108649	/nfs/dbraw/zinc/10/86/49/563108649.db2.gz	MHHUSKMECGVSMI-KZKYLIHBSA-N	0	0	447.583	4.117	1	30		IIEFRN
COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCC(=O)NO	ZINC000045366482	563133073	/nfs/dbraw/zinc/13/30/73/563133073.db2.gz	UCSIYDCODBRGKW-UHFFFAOYSA-N	0	0	434.855	4.229	1	30		IIEFRN
C[C@@H]1[C@@]2(CC[C@](C)(O)CO2)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@@]12O	ZINC000049032048	563135831	/nfs/dbraw/zinc/13/58/31/563135831.db2.gz	VIICIDHJJSSKLQ-PSMVTDORSA-N	0	0	444.612	4.152	1	30		IIEFRN
CC(=O)Nc1ccc(NC(=O)[C@@]2(C)Cc3c(nccc3-c3ccc4c(c3)OCO4)O2)cc1	ZINC000061929375	563150433	/nfs/dbraw/zinc/15/04/33/563150433.db2.gz	QRPSCUVQUDPTQW-XMMPIXPASA-N	0	0	431.448	4.418	3	30		IIEFRN
O=C1N(Cc2ccccc2)c2ccccc2[C@]12C1=C(C(=O)c3ccccc3C1=O)[C@H]1CCCN12	ZINC000073295719	563172063	/nfs/dbraw/zinc/17/20/63/563172063.db2.gz	KOBVAOKRAXQZDQ-BTYSJIOQSA-N	0	0	446.506	4.283	1	30		IIEFRN
C[C@@H]1[C@@]2(CC[C@@H](C)CO2)O[C@H]2C[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4C[C@@H](O)[C@]3(C)[C@@]12O	ZINC000044405954	291384819	/nfs/dbraw/zinc/38/48/19/291384819.db2.gz	YWWQQPDLTAKFSH-ANLDUCOMSA-N	0	0	444.612	4.008	1	30	biogenic,in-vitro	IIEFRN
COc1cc([C@@H]2O[C@]34CC[C@H](C(C)(C)C)C[C@H]3[C@@](C#N)(C(=N)O4)C2(C#N)C#N)ccc1O	ZINC000096336929	522931575	/nfs/dbraw/zinc/93/15/75/522931575.db2.gz	PGLZVZXJDOKOQM-GLZCZZKUSA-N	0	0	434.496	4.182	2	30		IIEFRN
Cc1c(N=C2NC(=NC(=O)c3cccs3)c3ccccc32)c(=O)n(-c2ccccc2)n1C	ZINC000012731137	525867978	/nfs/dbraw/zinc/86/79/78/525867978.db2.gz	HDIQTPDPEVFBGS-UHFFFAOYSA-N	0	0	441.516	4.005	3	30		IIEFRN
CCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@](O)(CC(=O)OC)C(=O)OC	ZINC000008681572	562961715	/nfs/dbraw/zinc/96/17/15/562961715.db2.gz	RQTDIDYLOQZACG-WMZHIEFXSA-N	0	0	430.582	4.334	1	30		IIEFRN
N#Cc1cccc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)c1	ZINC000013782660	563006884	/nfs/dbraw/zinc/00/68/84/563006884.db2.gz	KVIQOVBLAYGLMI-TWJOJJKGSA-N	0	0	425.532	4.057	1	30		IIEFRN
COc1cc(COC(=S)NCc2ccc(C(C)(C)C)cc2)ccc1NS(C)(=O)=O	ZINC000028463868	563055202	/nfs/dbraw/zinc/05/52/02/563055202.db2.gz	FUMGOIKHESWHPT-UHFFFAOYSA-N	0	0	436.599	4.367	1	30		IIEFRN
C[C@](O)(c1[nH]c2cc(C(F)(F)F)c(C#N)cc2c1I)C(F)(F)F	ZINC000028818448	563064977	/nfs/dbraw/zinc/06/49/77/563064977.db2.gz	IZPNMVPNQLMWBB-NSHDSACASA-N	0	0	448.104	4.433	1	30		IIEFRN
CC(Cl)(Cl)[C@@H](N=C(NC#N)Nc1ccccc1F)NC(=O)c1ccc(Cl)cc1	ZINC000028866361	563067203	/nfs/dbraw/zinc/06/72/03/563067203.db2.gz	LMCBQWWZXUAFOK-MRXNPFEDSA-N	0	0	442.709	4.268	1	30		IIEFRN
O=C(CCCCC[C@H](OCc1ccc(Br)cc1)C(=O)Nc1ccccc1)NO	ZINC000028956699	563070337	/nfs/dbraw/zinc/07/03/37/563070337.db2.gz	ISBWRLBUAPWBQR-IBGZPJMESA-N	0	0	449.345	4.429	1	30		IIEFRN
CC(C)CC#Cc1cn([C@H](C)C[C@@H]2CC[C@H]([C@@H](C)C(=O)N(C)Cc3ccccc3)O2)nn1	ZINC000040411294	563101801	/nfs/dbraw/zinc/10/18/01/563101801.db2.gz	PJEBVUWFOOYVSM-KZKYLIHBSA-N	0	0	436.600	4.469	1	30		IIEFRN
CC(C)C[C@@H]1OC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1	ZINC000040764188	563106529	/nfs/dbraw/zinc/10/65/29/563106529.db2.gz	ZQCQFIFTSDGLPN-JKSUJKDBSA-N	0	0	436.277	4.194	1	30		IIEFRN
CN(C)c1ccc(/C=N/c2nnc(CNc3nnc4c5ccccc5nc-4s3)s2)cc1	ZINC000040917734	563111549	/nfs/dbraw/zinc/11/15/49/563111549.db2.gz	SUONEQYNSQBHAT-SSDVNMTOSA-N	0	0	446.565	4.471	1	30		IIEFRN
CCCC[C@H](NC(=O)c1ccc(NC[NH2+]CCCCS)cc1-c1ccccc1)C(=O)[O-]	ZINC000040974981	563115189	/nfs/dbraw/zinc/11/51/89/563115189.db2.gz	ADPORCLATFOQCV-QFIPXVFZSA-N	0	0	443.613	4.396	1	30		IIEFRN
COc1cc([C@@H]2Oc3c(c(OC)cc(O)c3C(=O)/C=C/c3ccccc3)C[C@H]2O)ccc1O	ZINC000043063398	563117751	/nfs/dbraw/zinc/11/77/51/563117751.db2.gz	DOVZXLLTBZQJDB-CTCXMXBXSA-N	0	0	448.471	4.048	1	30		IIEFRN
COc1ccc(CCCC(=O)N[C@H](N=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc1	ZINC000045506178	563134794	/nfs/dbraw/zinc/13/47/94/563134794.db2.gz	FQMPCLYFSSMAJX-HSZRJFAPSA-N	0	0	435.572	4.354	1	30		IIEFRN
C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cnc(Br)s2)CC1	ZINC000062241900	563152155	/nfs/dbraw/zinc/15/21/55/563152155.db2.gz	INGLARCWUNLRGV-UHFFFAOYSA-N	0	0	441.782	4.119	1	30		IIEFRN
CCOC(=O)c1ccc(N=NC(C(=O)c2ccc(Cl)cc2)c2nc(C)cc(=O)[nH]2)cc1	ZINC000066259679	563160556	/nfs/dbraw/zinc/16/05/56/563160556.db2.gz	BDOCBIRJJHGXKX-ZXVVBBHZSA-N	0	0	438.871	4.020	1	30		IIEFRN
COc1ccc(-c2noc(C)c2C(=O)N=C(N)NCc2ccc(Cl)c(Cl)c2)cc1	ZINC000095580369	563187293	/nfs/dbraw/zinc/18/72/93/563187293.db2.gz	ZRVVMVRFSRLDNU-UHFFFAOYSA-N	0	0	433.295	4.210	1	30		IIEFRN
O=C(N[C@@H](Cc1ccc2ccccc2c1)C(=O)OCCCS)C1Cc2ccccc2C1	ZINC000013586986	562995524	/nfs/dbraw/zinc/99/55/24/562995524.db2.gz	UOSWESUXIRNRFM-DEOSSOPVSA-N	0	0	433.573	4.145	1	30		IIEFRN
C=C1CCN([C@H](Cc2ccccc2)C(=O)NCc2ccccc2)S(=O)(=O)c2ccccc21	ZINC000013830599	563011135	/nfs/dbraw/zinc/01/11/35/563011135.db2.gz	ZOHHECRIWFWAMO-XMMPIXPASA-N	0	0	446.572	4.022	1	30		IIEFRN
COc1ccc(CNc2nnc(N3CCC(C)(O)CC3)c3ccc(C#N)cc32)cc1Cl	ZINC000013834366	563011966	/nfs/dbraw/zinc/01/19/66/563011966.db2.gz	NXDRUTUJYWVZIP-UHFFFAOYSA-N	0	0	437.931	4.127	1	30		IIEFRN
COc1ccc(-n2nc(C#C[C@@H](C(C)C)N(O)C(N)=O)cc2-c2ccc(Cl)cc2)cc1	ZINC000028022815	563050088	/nfs/dbraw/zinc/05/00/88/563050088.db2.gz	KPUGFSWFSAUDGJ-NRFANRHFSA-N	0	0	438.915	4.347	1	30		IIEFRN
CCN(CC)C(=O)c1ccc(OC(=O)c2ccc3c(c2)CCC2=C(C)C(=O)CCN32)cc1	ZINC000028346058	563053070	/nfs/dbraw/zinc/05/30/70/563053070.db2.gz	NBWCLRVVIODTDE-UHFFFAOYSA-N	0	0	432.520	4.387	1	30		IIEFRN
COc1ccc(C#CC(C)(C)O)cc1-c1[nH]nc2nc(Nc3ccc(F)cc3F)ncc21	ZINC000028566001	563058174	/nfs/dbraw/zinc/05/81/74/563058174.db2.gz	IAGSNOORGQILGA-UHFFFAOYSA-N	0	0	435.434	4.173	1	30		IIEFRN
CC(C)CO/N=C/c1c(N)ncnc1Nc1ccc2c(cnn2Cc2cccc(F)c2)c1	ZINC000029044074	563072458	/nfs/dbraw/zinc/07/24/58/563072458.db2.gz	FZRBAMDZJYDNRB-VPUKRXIYSA-N	0	0	433.491	4.346	1	30		IIEFRN
CC(C)C[C@H](CC(=O)NO)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)c1nc2ccccc2[nH]1	ZINC000029342935	563078598	/nfs/dbraw/zinc/07/85/98/563078598.db2.gz	UVBJVUYVRZYYHC-ZHRRBRCNSA-N	0	0	447.539	4.002	1	30		IIEFRN
Nc1nccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1	ZINC000034799990	563087196	/nfs/dbraw/zinc/08/71/96/563087196.db2.gz	WRXRFFUVXFNKGG-UHFFFAOYSA-N	0	0	446.873	4.364	1	30		IIEFRN
Cc1cc(C)c(S(=O)(=O)N[C@H](Cn2cc(C#N)c3ccccc32)C(F)(F)F)c(C)c1	ZINC000035970446	563090562	/nfs/dbraw/zinc/09/05/62/563090562.db2.gz	CPXLOFOGNURDFC-LJQANCHMSA-N	0	0	435.471	4.348	1	30		IIEFRN
N#Cc1cnn(-c2nc(-c3ccccc3)nc3c2[C@@H]2CCCN2C(=O)N3c2ccccc2)c1N	ZINC000045302323	563129489	/nfs/dbraw/zinc/12/94/89/563129489.db2.gz	UOVVYFSWCYCYQU-IBGZPJMESA-N	0	0	448.490	4.192	1	30		IIEFRN
C#CCn1cc(C(=O)NC23CC4CC(CC(C4)C2)C3)c(=O)c2cc(Br)ccc21	ZINC000058569131	563144653	/nfs/dbraw/zinc/14/46/53/563144653.db2.gz	PHNRPWAVVNJJKR-UHFFFAOYSA-N	0	0	439.353	4.096	1	30		IIEFRN
N#Cc1cccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)CCc3ccccc3)on2)c1	ZINC000061926645	563149982	/nfs/dbraw/zinc/14/99/82/563149982.db2.gz	NYNKJZZRDUAAQO-QFIPXVFZSA-N	0	0	428.492	4.485	3	30		IIEFRN
CCCC#Cc1cc([C@@]2(c3ccc(OC(F)F)c(C)c3)NC(=N)N(C)C2=O)ccc1F	ZINC000064513070	563154077	/nfs/dbraw/zinc/15/40/77/563154077.db2.gz	GASOVDDSXLJYME-HSZRJFAPSA-N	0	0	429.442	4.127	1	30		IIEFRN
COc1c(C)cc([C@]2(c3cccc(-c4cncnc4)c3)NC(=N)c3c2cccc3F)cc1C#N	ZINC000068205986	563161306	/nfs/dbraw/zinc/16/13/06/563161306.db2.gz	YFSROEJZFCNGBG-MHZLTWQESA-N	0	0	449.489	4.482	1	30		IIEFRN
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(=O)C=C(OCc2ccccc2)C[C@H]1C	ZINC000073295861	563172087	/nfs/dbraw/zinc/17/20/87/563172087.db2.gz	SPYONLUZMGZZAO-ZLOXQWCVSA-N	0	0	428.868	4.381	1	30		IIEFRN
CC1(C)C=CC(=O)[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@@H]12	ZINC000096941576	563200329	/nfs/dbraw/zinc/20/03/29/563200329.db2.gz	VOKBOMKQXKLQSI-WKNZXDARSA-N	0	0	438.520	4.198	1	30		IIEFRN
CC(C)=CC(=O)O/C=C/[C@H]1[C@H](CC(C)=O)C(=O)C(CO)=CC[C@]1(C)CC[C@@H]1OC1(C)C	ZINC000095911367	291378132	/nfs/dbraw/zinc/37/81/32/291378132.db2.gz	LGHYIEHTLNHNER-NSFUVXOJSA-N	0	0	432.557	4.076	1	30	biogenic,in-vitro	IIEFRN
C[C@H](C=O)CCCCC[C@H](CCCC/C(=C/C(=O)[O-])CNC(N)=[NH2+])Cc1ccc(O)cc1	ZINC000085510408	291384436	/nfs/dbraw/zinc/38/44/36/291384436.db2.gz	FTSGQSBQSSZTGD-OXIVMGLTSA-N	0	0	445.604	4.181	1	30	biogenic,in-vitro	IIEFRN
CO[C@]1([C@@H]2c3ccccc3CCN2C(=O)OC(C)(C)C)C(=O)C(c2ccccc2)=C1N(C)C	ZINC000001860367	562925023	/nfs/dbraw/zinc/92/50/23/562925023.db2.gz	CFCIJWHBXHLKOF-CUNXSJBXSA-N	0	0	448.563	4.462	1	30		IIEFRN
CCCC(=O)O[C@]1(C(=O)CS)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000003915129	562939282	/nfs/dbraw/zinc/93/92/82/562939282.db2.gz	HOAKOHHSHOCDLI-TUFAYURCSA-N	0	0	448.625	4.070	1	30	in-man	IIEFRN
N#CCCn1c(=O)c(-c2cccc(C#N)c2)nc2cnc(Oc3cccc(Cl)c3)nc21	ZINC000004238698	562942902	/nfs/dbraw/zinc/94/29/02/562942902.db2.gz	GXOHVCNJTONGJV-UHFFFAOYSA-N	0	0	428.839	4.085	1	30	aggregator	IIEFRN
COc1ccc(CN=Nc2nc(-c3cc4oc(=O)n(C)c4cc3Cl)cs2)cc1OC	ZINC000005891633	562945347	/nfs/dbraw/zinc/94/53/47/562945347.db2.gz	NMZCVFJKRYFQSK-LSFURLLWSA-N	0	0	444.900	4.372	1	30		IIEFRN
CN1Cc2cncn2Cc2ccc(C#N)c(c2)Oc2ccc3cccc(c3c2)N2CC[C@H]1C2=O	ZINC000013473914	562988519	/nfs/dbraw/zinc/98/85/19/562988519.db2.gz	LLIPALBHLJKSHD-VWLOTQADSA-N	0	0	449.514	4.299	1	30		IIEFRN
O=C1CSCC2=C1C(c1ccc(F)c(Br)c1)C1=C(CSCC1=O)N2	ZINC000013580055	562994478	/nfs/dbraw/zinc/99/44/78/562994478.db2.gz	PYUGOEDWHRQHQM-OAHLLOKOSA-N	0	0	426.332	4.255	1	30		IIEFRN
CCn1nccc1NC(=O)c1ccc(C)c(Nc2ncnc(NC3CCCC3)c2C#N)c1	ZINC000013674011	563000319	/nfs/dbraw/zinc/00/03/19/563000319.db2.gz	OPBZEBLTFIONGE-UHFFFAOYSA-N	0	0	430.516	4.224	1	30		IIEFRN
N#Cc1cc(CN2C(=O)N[C@H](CCc3ccccc3)[C@@H](O)[C@H]2Cc2ccccc2)ccc1F	ZINC000013782661	563006862	/nfs/dbraw/zinc/00/68/62/563006862.db2.gz	DIKLLMZRODYYHG-TWJOJJKGSA-N	0	0	443.522	4.196	1	30		IIEFRN
CCOCN1c2cc3ccccc3cc2N2CCC(=O)C(C(=O)Nc3ccccc3F)=C12	ZINC000013817204	563009476	/nfs/dbraw/zinc/00/94/76/563009476.db2.gz	DBZUVHYEIURUSP-UHFFFAOYSA-N	0	0	431.467	4.422	1	30		IIEFRN
O=C(Nc1ccccc1F)C1=C2N(CCc3ccccn3)c3cc(F)ccc3N2CCC1=O	ZINC000013817144	563009491	/nfs/dbraw/zinc/00/94/91/563009491.db2.gz	VCRNDZMLAJDWIU-UHFFFAOYSA-N	0	0	446.457	4.052	1	30		IIEFRN
N#Cc1cnc(NC(=O)Nc2cc(Cl)c(OCc3cccnc3)cc2N2CCCC2)cn1	ZINC000014956172	563015824	/nfs/dbraw/zinc/01/58/24/563015824.db2.gz	HTBDVDNDLDNEJI-UHFFFAOYSA-N	0	0	449.902	4.220	1	30		IIEFRN
CCCCCCCCCCCCCC[C@@H](C(=O)OC)[C@@](O)(CC(=O)OC)C(=O)OC	ZINC000015449177	563017915	/nfs/dbraw/zinc/01/79/15/563017915.db2.gz	RQTDIDYLOQZACG-CVDCTZTESA-N	0	0	430.582	4.334	1	30		IIEFRN
COC(=O)C(C)(C)CCCOc1ccc(OCCCC(C)(C)C(=O)OC)c(C#N)c1C#N	ZINC000025978928	563027973	/nfs/dbraw/zinc/02/79/73/563027973.db2.gz	NSCRQHFEBWOKRK-UHFFFAOYSA-N	0	0	444.528	4.146	1	30		IIEFRN
COC(=O)N(O)[C@H](C)C#Cc1cc(-c2ccc(Cl)cc2)n(-c2ccc(OC)cc2)n1	ZINC000028094979	563050414	/nfs/dbraw/zinc/05/04/14/563050414.db2.gz	CKQXIUFNWJAPTG-OAHLLOKOSA-N	0	0	425.872	4.399	1	30		IIEFRN
C#CCOc1ccc(CCNC(=O)[C@@H](OCC#C)c2cccc(Cl)c2Cl)cc1OC	ZINC000029126108	563074581	/nfs/dbraw/zinc/07/45/81/563074581.db2.gz	XAJPMOHVXZGOET-QFIPXVFZSA-N	0	0	446.330	4.064	1	30		IIEFRN
CCCCCCCCCCNS(=O)(=O)c1ccc(NC(=O)C(C)(C)O)c(Cl)c1	ZINC000035960276	563090559	/nfs/dbraw/zinc/09/05/59/563090559.db2.gz	IXDDQBXMCLHQOR-UHFFFAOYSA-N	0	0	433.014	4.468	1	30		IIEFRN
COc1cc(OCc2ccccc2)c2c(c1Cl)O[C@]1(C2=O)C(OC)=CC(=O)C[C@H]1C	ZINC000040423693	563102807	/nfs/dbraw/zinc/10/28/07/563102807.db2.gz	IXLMMSVGPRNBCX-ZLOXQWCVSA-N	0	0	428.868	4.381	1	30		IIEFRN
Nc1ncnc(Nc2ccc3c(cnn3Cc3cccc(F)c3)c2)c1/C=N/N1CCCCC1	ZINC000040430046	563103338	/nfs/dbraw/zinc/10/33/38/563103338.db2.gz	RCUSFXIASRCUQJ-IPPBACCNSA-N	0	0	444.518	4.159	1	30		IIEFRN
CC[C@@H]1OC(=O)C2=C1NC1=C(C(=O)COC1(C)C)[C@H]2c1ccc(F)c(Br)c1	ZINC000040791302	563106783	/nfs/dbraw/zinc/10/67/83/563106783.db2.gz	WLRALWDNXQLRMA-UONOGXRCSA-N	0	0	436.277	4.337	1	30		IIEFRN
O=C(NO)c1ccc(C(=O)Nc2cccc(Nc3ncc(-c4cccnc4)s3)c2)cc1	ZINC000040899703	563110835	/nfs/dbraw/zinc/11/08/35/563110835.db2.gz	CJXZQDNBKDLDLD-UHFFFAOYSA-N	0	0	431.477	4.320	1	30		IIEFRN
CC(C)c1ccccc1-c1cccc(CNc2nc(C#N)nc3c2ncn3CCCO)c1	ZINC000045259158	563127560	/nfs/dbraw/zinc/12/75/60/563127560.db2.gz	ICUVCOAXOLUVPJ-UHFFFAOYSA-N	0	0	426.524	4.483	1	30		IIEFRN
N#Cc1c2n(c(C(=O)Nc3ccc(Cl)cc3)c1N1C(=O)c3ccccc3C1=O)CCC2	ZINC000045291272	563128883	/nfs/dbraw/zinc/12/88/83/563128883.db2.gz	HLZXWOVMJSPVES-UHFFFAOYSA-N	0	0	430.851	4.012	1	30		IIEFRN
C=CCN1C(=O)C(=Cc2cc3ccccc3n2Cc2ccc([N+](=O)[O-])cc2)C(=O)NC1=S	ZINC000045336049	563131407	/nfs/dbraw/zinc/13/14/07/563131407.db2.gz	RXZXFUMAZUBRES-UYRXBGFRSA-N	0	0	446.488	4.251	1	30		IIEFRN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1/C=C/c1ccc(S(N)(=O)=O)cc1	ZINC000049792907	563139897	/nfs/dbraw/zinc/13/98/97/563139897.db2.gz	BTFQHCKJTLZZRE-GORDUTHDSA-N	0	0	429.505	4.304	1	30		IIEFRN
COc1ccc(/C(=C\c2ccc(SC)cc2)C(=O)NCCCCCC(=O)NO)cc1	ZINC000059261267	563146473	/nfs/dbraw/zinc/14/64/73/563146473.db2.gz	YGGGXDOBLIHUOI-LTGZKZEYSA-N	0	0	428.554	4.140	1	30		IIEFRN
O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2cccc(OC3CCCC3)c2)cc1)NO	ZINC000059280344	563146568	/nfs/dbraw/zinc/14/65/68/563146568.db2.gz	FTMUVNDHZZETFT-UPKKXIRLSA-N	0	0	432.520	4.346	1	30		IIEFRN
C[C@@]1(c2ccccc2)CC(S(=O)(=O)c2ccc(/C(N)=N/O)cc2)=C(c2ccccc2)O1	ZINC000064380901	563152817	/nfs/dbraw/zinc/15/28/17/563152817.db2.gz	YEWYTYVZOHTSTI-DEOSSOPVSA-N	0	0	434.517	4.259	1	30		IIEFRN
Cc1cc(NC(=O)NCCCC[C@@H](Nc2cc(C)c(F)c(C)c2)C(=O)NO)ccc1F	ZINC000064527632	563154592	/nfs/dbraw/zinc/15/45/92/563154592.db2.gz	YSGOTQDWSQSGFJ-LJQANCHMSA-N	0	0	434.487	4.168	1	30		IIEFRN
N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3c(F)cccc3F)CC2)cc1	ZINC000072185045	563167952	/nfs/dbraw/zinc/16/79/52/563167952.db2.gz	YDPUFILBTRXZID-DEOSSOPVSA-N	0	0	432.474	4.215	1	30		IIEFRN
O=C1N(Cc2ccccc2)c2ccccc2[C@@]12C1=C(C(=O)c3ccccc3C1=O)[C@@H]1CCCN12	ZINC000073295724	563172066	/nfs/dbraw/zinc/17/20/66/563172066.db2.gz	KOBVAOKRAXQZDQ-MUAVYFROSA-N	0	0	446.506	4.283	1	30		IIEFRN
C=CCOC(=O)[C@@H](Cc1ccc(OC)c(OC)c1)OC(=O)/C=C/c1ccc(Cl)cc1	ZINC000095591610	563190290	/nfs/dbraw/zinc/19/02/90/563190290.db2.gz	XSIDBQHIRGJAMV-NBILRRPASA-N	0	0	430.884	4.254	1	30		IIEFRN
COc1ccc(NC(=O)N2C[C@H](C)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@H]2C)cn1	ZINC000003963656	132268358	/nfs/dbraw/zinc/26/83/58/132268358.db2.gz	OEXFHGDRMDVSJT-UONOGXRCSA-N	0	0	433.434	4.112	1	30		IIEFRN
CC1(C)C(=O)C=C[C@]2(C)[C@H]3CC[C@@]4(C)[C@H](c5ccoc5)OC(=O)[C@H]5O[C@]54[C@]3(C)C(=O)C[C@H]12	ZINC000003978121	560192024	/nfs/dbraw/zinc/19/20/24/560192024.db2.gz	PMISPNORJONCHB-GLLRUIEJSA-N	0	0	438.520	4.198	3	30	in-vitro	IIEFRN
C#CC(=O)N(c1cccc(C(F)(F)F)c1)[C@H](C(=O)NC1CCCC1)c1cccc(OC)c1	ZINC000001376649	562921438	/nfs/dbraw/zinc/92/14/38/562921438.db2.gz	BDUHYUALIVDKAF-QFIPXVFZSA-N	0	0	444.453	4.480	1	30		IIEFRN
CNC(=O)N(Cc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)OC(=O)OC	ZINC000001533284	562922491	/nfs/dbraw/zinc/92/24/91/562922491.db2.gz	OBDQSNAJNLSIIP-UHFFFAOYSA-N	0	0	439.468	4.111	1	30		IIEFRN
COc1cccc(Nc2ncc3nc(-c4ccc(Cl)cc4)c(=O)n(CCC#N)c3n2)c1	ZINC000004238339	562942839	/nfs/dbraw/zinc/94/28/39/562942839.db2.gz	TUAREQMJESWARL-UHFFFAOYSA-N	0	0	432.871	4.173	1	30		IIEFRN
COC(=O)[C@H](CC[C@H]1C[C@@H](OC)N(C(=O)OCc2ccccc2)C1)/N=C/c1ccccc1	ZINC000006040570	562945991	/nfs/dbraw/zinc/94/59/91/562945991.db2.gz	GBRRITNADBFKAB-SXWHPDETSA-N	0	0	438.524	4.059	1	30		IIEFRN
N#C[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)c1cccs1	ZINC000013492545	562990664	/nfs/dbraw/zinc/99/06/64/562990664.db2.gz	KYEBLWCRKMEWQN-RTWAWAEBSA-N	0	0	439.581	4.042	1	30		IIEFRN
N#Cc1nc2c(ncn2C2CCCC2)c(Nc2ccccc2OCCCn2ccnc2)n1	ZINC000013584947	562995018	/nfs/dbraw/zinc/99/50/18/562995018.db2.gz	JJNKDTWKWYLERH-UHFFFAOYSA-N	0	0	428.500	4.222	1	30	in-vivo	IIEFRN
N#Cc1cccc([C@@H](C#N)N2CCN(C(=O)CC(c3ccccc3)c3ccccc3)CC2)c1	ZINC000013729167	563001620	/nfs/dbraw/zinc/00/16/20/563001620.db2.gz	DYSMKZWCHPKQDB-HHHXNRCGSA-N	0	0	434.543	4.489	1	30		IIEFRN
CC(C)Nc1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCCO2	ZINC000014958259	563016015	/nfs/dbraw/zinc/01/60/15/563016015.db2.gz	BARSDGIGYLFJFE-UHFFFAOYSA-N	0	0	430.896	4.407	1	30		IIEFRN
N#Cc1ccc(Cn2cncc2COCc2ccc(C#N)cc2-c2ccc3c(c2)OCO3)nc1	ZINC000028391477	563054364	/nfs/dbraw/zinc/05/43/64/563054364.db2.gz	QVFGWJZNSYEFOA-UHFFFAOYSA-N	0	0	449.470	4.182	1	30		IIEFRN
C#Cc1ccc(C(=O)NCCCCN2CCN(c3cccc(Cl)c3Cl)CC2)cc1	ZINC000028868980	563067397	/nfs/dbraw/zinc/06/73/97/563067397.db2.gz	WOZSFGJKUOKIMV-UHFFFAOYSA-N	0	0	430.379	4.307	1	30		IIEFRN
Cc1ccccc1NC(=NC#N)N1CCN(C(=O)Cc2ccsc2)[C@H](c2ccccc2)C1	ZINC000029129020	563075327	/nfs/dbraw/zinc/07/53/27/563075327.db2.gz	DOBQBATWARGAHQ-QHCPKHFHSA-N	0	0	443.576	4.434	1	30		IIEFRN
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cc2c[nH]c3cc(C#N)ccc23)C(F)(F)F)c(C)c1	ZINC000034636655	563086709	/nfs/dbraw/zinc/08/67/09/563086709.db2.gz	FDMHMFIRHWCKNN-IBGZPJMESA-N	0	0	435.471	4.417	1	30		IIEFRN
COc1ccc(NC(=O)N2CCCN(c3nc4c(C)c(C)ccc4cc3C#N)CC2)cc1	ZINC000040011581	563099268	/nfs/dbraw/zinc/09/92/68/563099268.db2.gz	ZLTYTPVFUJIGSD-UHFFFAOYSA-N	0	0	429.524	4.476	1	30		IIEFRN
C=CCN1C[C@@H]2c3[nH]c4ccc(OC)cc4c3C[C@H]1CN2Cc1ccc(OC)cc1OC	ZINC000040428668	563103076	/nfs/dbraw/zinc/10/30/76/563103076.db2.gz	ZLCBBAFQSVPHMJ-MHECFPHRSA-N	0	0	433.552	4.163	1	30		IIEFRN
C=CCOC[C@@H]1C[C@H](OC(C)=O)C(=O)[C@@H]2[C@@]3(C)C[C@@H](c4ccoc4)OC(=O)[C@@H]3CC[C@@]12C	ZINC000040762234	563106247	/nfs/dbraw/zinc/10/62/47/563106247.db2.gz	QCUHVOOYKOXPNN-RKFNIUNESA-N	0	0	444.524	4.030	1	30		IIEFRN
CC(C)C[C@H]1OC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1	ZINC000040766994	563106697	/nfs/dbraw/zinc/10/66/97/563106697.db2.gz	ZQCQFIFTSDGLPN-HZPDHXFCSA-N	0	0	436.277	4.194	1	30		IIEFRN
COc1cc([C@H]2Oc3c(c(OC)cc(O)c3C(=O)/C=C/c3ccccc3)C[C@@H]2O)ccc1O	ZINC000043063401	563117762	/nfs/dbraw/zinc/11/77/62/563117762.db2.gz	DOVZXLLTBZQJDB-SKDKGQFXSA-N	0	0	448.471	4.048	1	30		IIEFRN
COc1cc([C@H]2Oc3c(c(OC)cc(O)c3C(=O)/C=C/c3ccccc3)C[C@H]2O)ccc1O	ZINC000043063393	563117776	/nfs/dbraw/zinc/11/77/76/563117776.db2.gz	DOVZXLLTBZQJDB-KZJNQIRTSA-N	0	0	448.471	4.048	1	30		IIEFRN
O=C1CNC(=S)N1N=C1C[C@H](c2ccc(Cl)cc2)N[C@H](c2ccc(Cl)cc2)C1	ZINC000045355622	563132631	/nfs/dbraw/zinc/13/26/31/563132631.db2.gz	LXTJGEZBFLIMEE-HDICACEKSA-N	0	0	433.364	4.232	1	30		IIEFRN
COc1ccc(C(=O)N2CCCC[C@@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)cc1	ZINC000061926507	563149987	/nfs/dbraw/zinc/14/99/87/563149987.db2.gz	MGOSOQODPKTOAZ-OAQYLSRUSA-N	0	0	430.464	4.175	3	30		IIEFRN
N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3cc(F)ccc3F)CC2)cc1	ZINC000072102451	563162812	/nfs/dbraw/zinc/16/28/12/563162812.db2.gz	SZCJPADZLMILRQ-XMMPIXPASA-N	0	0	432.474	4.215	1	30		IIEFRN
C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2NS(=O)(=O)c1cccc(C#N)c1	ZINC000073199012	563170194	/nfs/dbraw/zinc/17/01/94/563170194.db2.gz	KPUDYTREAONEBR-VAFBSOEGSA-N	0	0	436.577	4.467	1	30		IIEFRN
COc1ccc(-n2cnc3c(sc4ncnc(Nc5ccc(C#N)cc5)c43)c2=O)cc1	ZINC000095561798	563182476	/nfs/dbraw/zinc/18/24/76/563182476.db2.gz	GHZJIVQVSFTJGW-UHFFFAOYSA-N	0	0	426.461	4.014	1	30		IIEFRN
CC(C)(C)NC(=O)[C@H](c1ccc(C#N)cc1)n1c2ccccc2nc(-c2ccccc2)c1=O	ZINC000095568734	563183915	/nfs/dbraw/zinc/18/39/15/563183915.db2.gz	NUWRMWJHSGLYQL-DEOSSOPVSA-N	0	0	436.515	4.439	3	30		IIEFRN
COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2NCc2ccccc2)c1	ZINC000095582826	563188063	/nfs/dbraw/zinc/18/80/63/563188063.db2.gz	JJDCPSKVTNYCBA-OAQYLSRUSA-N	0	0	437.503	4.174	1	30		IIEFRN
CCOC(=O)C1=C(C)NC(=Cc2c(C)nn(-c3ccc(C(F)(F)F)cc3)c2Cl)C1=O	ZINC000095591083	563190218	/nfs/dbraw/zinc/19/02/18/563190218.db2.gz	RMALJGWRSDMBSO-OQLLNIDSSA-N	0	0	439.821	4.203	1	30		IIEFRN
CCCCCCCCCCCCOC[C@@H](O)CO[P@@](=O)([O-])OCC[N+](C)(C)C	ZINC000100311499	717142881	/nfs/dbraw/zinc/14/28/81/717142881.db2.gz	URUYDXJUCOUNCY-HXUWFJFHSA-O	0	0	426.555	4.125	1	30	in-vitro	IIEFRN
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(O)c2c1O[C@@H](c1ccc(O)cc1O)[C@H](O)C2=O	ZINC000085991547	291377684	/nfs/dbraw/zinc/37/76/84/291377684.db2.gz	ZJRPDIPXWGIHRB-NYEJTYJQSA-N	0	0	440.492	4.277	1	30	biogenic,in-vitro	IIEFRN
[NH2+]=C(NCc1ccco1)c1ccc(C(=O)Nc2ccc3c(c2)C[C@H](CC(=O)[O-])CC3)cc1	ZINC000003951492	562939872	/nfs/dbraw/zinc/93/98/72/562939872.db2.gz	JGWWDWJMZWLSKE-MRXNPFEDSA-N	0	0	431.492	4.017	1	30		IIEFRN
CCOC(=O)N1C/C(=C\c2ccc(N(C)C)cc2)C(=O)/C(=C/c2ccc(N(C)C)cc2)C1	ZINC000005615731	562944510	/nfs/dbraw/zinc/94/45/10/562944510.db2.gz	HOAKJJGMYDFZRN-YHARCJFQSA-N	0	0	433.552	4.327	1	30		IIEFRN
O=C(CN1CCCC1)Nc1nc2cc3nc(NC(=O)CN4CCCC4)sc3cc2s1	ZINC000027110038	563040097	/nfs/dbraw/zinc/04/00/97/563040097.db2.gz	CDJAFJJOUNZTEY-UHFFFAOYSA-N	0	0	444.586	4.274	1	30		IIEFRN
CC(=O)O[C@H]1CC[C@@]2(C)[C@H](CC[C@@H]3[C@@H]2CC[C@]2(C)[C@@H](c4ccc(=O)oc4)C(=O)[C@H]4O[C@@]432)C1	ZINC000027628477	563044753	/nfs/dbraw/zinc/04/47/53/563044753.db2.gz	QYXGSOMVJVXJPR-UPUAVPHDSA-N	0	0	440.536	4.008	1	30		IIEFRN
C=C(C#Cc1ccc(OC)cc1)CCN1C=C(C(=O)OCC)[C@@H](c2ccccc2)NC1=O	ZINC000036382030	563093828	/nfs/dbraw/zinc/09/38/28/563093828.db2.gz	SZYYZRCNMYKIRC-XMMPIXPASA-N	0	0	430.504	4.207	1	30		IIEFRN
O=C1CC[C@@H]2C[C@@]3(C[C@@H]4CCN1[C@@H]42)Nc1cc([N+](=O)[O-])ccc1NC3=NCc1ccccc1	ZINC000036383178	563094183	/nfs/dbraw/zinc/09/41/83/563094183.db2.gz	SISMDDCPDNQGFC-NJLIDXMJSA-N	0	0	445.523	4.191	3	30		IIEFRN
Cc1ccc(OCc2ccccc2)c(/C(CC[NH+]2CCN(c3ccccn3)CC2)=N/[O-])c1	ZINC000036475945	563095393	/nfs/dbraw/zinc/09/53/93/563095393.db2.gz	SJLNUFQJFJWDEH-ZZIIXHQDSA-N	0	0	430.552	4.360	1	30		IIEFRN
CC(=O)C1=CC[C@@H](c2ccc(Br)cc2)N(S(=O)(=O)c2ccc(C)cc2)C1	ZINC000038269110	563097353	/nfs/dbraw/zinc/09/73/53/563097353.db2.gz	CLKMUZWSLSZZRK-FQEVSTJZSA-N	0	0	434.355	4.409	3	30		IIEFRN
C=C(Br)C(=O)Nc1ccc(C(=O)/C=C/c2ccc(OC)c(OC)c2OC)cc1	ZINC000040976891	563115518	/nfs/dbraw/zinc/11/55/18/563115518.db2.gz	LIBAPVLYQUYISK-YRNVUSSQSA-N	0	0	446.297	4.456	1	30		IIEFRN
C#CCOc1ccc(CCNC(=O)[C@H](OC(C)(C)C#C)c2ccc(Cl)cc2)cc1OC	ZINC000043080537	563118556	/nfs/dbraw/zinc/11/85/56/563118556.db2.gz	ZWGFRNRSWCPCNR-HSZRJFAPSA-N	0	0	439.939	4.189	1	30		IIEFRN
CCCCCCCCCCCCCCCCCCO[C@H]1[C@H](O)[C@@H](CO)O[C@H](O)[C@@H]1O	ZINC000044032134	563121515	/nfs/dbraw/zinc/12/15/15/563121515.db2.gz	YNGKHDGMHKHRLC-VDLPQLTJSA-N	0	0	432.642	4.064	1	30		IIEFRN
Cc1c2cc[nH]c2ccc1Nc1c(C#N)cncc1-c1coc(CN2CCN(C)CC2)c1	ZINC000045254987	563127234	/nfs/dbraw/zinc/12/72/34/563127234.db2.gz	AWKZERSILQVXCP-UHFFFAOYSA-N	0	0	426.524	4.494	1	30		IIEFRN
N#Cc1cnn(-c2nc(-c3ccccc3)nc3c2[C@H]2CCCN2C(=O)N3c2ccccc2)c1N	ZINC000045302322	563129520	/nfs/dbraw/zinc/12/95/20/563129520.db2.gz	UOVVYFSWCYCYQU-LJQANCHMSA-N	0	0	448.490	4.192	1	30		IIEFRN
N#Cc1c(F)c(Cl)c(C(C(=O)c2ccc(F)cc2)=C2NCCCCN2)c(C#N)c1F	ZINC000045374470	563133612	/nfs/dbraw/zinc/13/36/12/563133612.db2.gz	XKXBCSLUZPIRTD-UHFFFAOYSA-N	0	0	430.817	4.025	1	30		IIEFRN
COc1cc(CC/C=C/C(=O)CCc2ccc(OC(C)=O)c(OC)c2)ccc1OC(C)=O	ZINC000049052812	563137013	/nfs/dbraw/zinc/13/70/13/563137013.db2.gz	YJRWMEAIUXRIQX-SOFGYWHQSA-N	0	0	440.492	4.245	1	30		IIEFRN
COc1ccc(CC(=O)Nc2nc(Oc3ccccc3)nc3nc(-c4ccco4)nn32)cc1	ZINC000049066683	563137276	/nfs/dbraw/zinc/13/72/76/563137276.db2.gz	PSVHAWJNCNBNAP-UHFFFAOYSA-N	0	0	442.435	4.411	1	30		IIEFRN
CCCCCCN=C(NC1=NC(=O)C(=O)N1C(C)C)Nc1ccc(Cl)c(Cl)c1	ZINC000066103697	563158656	/nfs/dbraw/zinc/15/86/56/563158656.db2.gz	PDCJRODZGKBBSW-UHFFFAOYSA-N	0	0	426.348	4.064	1	30		IIEFRN
N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3cc(F)ccc3F)CC2)cc1	ZINC000072102452	563162825	/nfs/dbraw/zinc/16/28/25/563162825.db2.gz	SZCJPADZLMILRQ-DEOSSOPVSA-N	0	0	432.474	4.215	1	30		IIEFRN
N#C[C@H](c1ccc2c(c1)OCO2)c1c(Cl)cnn(Cc2cccc3ccccc32)c1=O	ZINC000073351394	563172561	/nfs/dbraw/zinc/17/25/61/563172561.db2.gz	FDBCGCLFQZBTLF-LJQANCHMSA-N	0	0	429.863	4.482	1	30		IIEFRN
COc1cc(C)cc2c1C(=O)C=C(c1c(C)c(OC)c3ccc(O)c(OC)c3c1O)C2=O	ZINC000084705152	563176724	/nfs/dbraw/zinc/17/67/24/563176724.db2.gz	WIPIGOWWHMKYKO-UHFFFAOYSA-N	0	0	434.444	4.356	1	30		IIEFRN
CC(C)=CCc1c(O)cc2c(c1O)C(=O)C1=C[C@@H]3C[C@H]4CO[C@@](CC=C(C)C)(C3=O)[C@@]14O2	ZINC000095589558	563189738	/nfs/dbraw/zinc/18/97/38/563189738.db2.gz	ZMMPPBWNSJCZGR-PNNQTHCFSA-N	0	0	436.504	4.191	1	30		IIEFRN
COC(=O)c1c(/N=C\N(C)C)sc2c1CCN(c1ncc(C(F)(F)F)cc1Cl)C2	ZINC000013142692	521748078	/nfs/dbraw/zinc/74/80/78/521748078.db2.gz	LIPWCRFXAHYZJZ-OPVMPGTRSA-N	0	0	446.882	4.386	1	30		IIEFRN
O=C(Cc1sc(NN=Cc2cccs2)nc1O)Nc1ccc(Cl)c(Cl)c1	ZINC000013142338	527145720	/nfs/dbraw/zinc/14/57/20/527145720.db2.gz	DCHVGLNMLANBGA-YPPWBJDHSA-N	0	0	427.338	4.005	1	30		IIEFRN
CN1CC(=O)N(C)c2cccc3ccc(cc32)Oc2cc(ccc2C#N)Cn2cncc2C1	ZINC000003923909	562939345	/nfs/dbraw/zinc/93/93/45/562939345.db2.gz	ICFXMOZSPFIDAS-UHFFFAOYSA-N	0	0	437.503	4.157	1	30		IIEFRN
Cn1cncc1[C@H](OCc1ccc(C#N)c(-c2cccc(C#N)c2)n1)c1ccc(C#N)cc1	ZINC000013489603	562989942	/nfs/dbraw/zinc/98/99/42/562989942.db2.gz	UXEWFDNBGAQHTL-AREMUKBSSA-N	0	0	430.471	4.403	1	30		IIEFRN
CCCCC(C)(C)[C@H](N=C(NC#N)Nc1cccnc1)NC(=O)c1ccc(Cl)cc1	ZINC000013588838	562996052	/nfs/dbraw/zinc/99/60/52/562996052.db2.gz	YZTXIUCAYUNLHB-FQEVSTJZSA-N	0	0	426.952	4.355	1	30		IIEFRN
CS(=O)(=O)Nc1ccc(CNC(=S)NCc2ccc(-c3ccccc3)cc2)cc1F	ZINC000013672924	563000111	/nfs/dbraw/zinc/00/01/11/563000111.db2.gz	ODXOFVKIYYKKGF-UHFFFAOYSA-N	0	0	443.569	4.440	1	30		IIEFRN
CCCCCCCC(=O)O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1cc(O)c(O)c(O)c1	ZINC000014128226	563014378	/nfs/dbraw/zinc/01/43/78/563014378.db2.gz	ROUJNDVDSIPAEE-NFBKMPQASA-N	0	0	432.469	4.163	1	30		IIEFRN
COC1=CC(=O)c2c(c(COC(=O)Cc3ccc(-c4ccccc4)cc3)c(C)n2C)C1=O	ZINC000026656345	563034793	/nfs/dbraw/zinc/03/47/93/563034793.db2.gz	YMODUSVJCJOSEK-UHFFFAOYSA-N	0	0	429.472	4.196	1	30		IIEFRN
O=C1C[C@H](SCCO)/C(=C\C#Cc2ccccc2)[C@H]1[C@@H](SCCO)c1ccccc1	ZINC000027894387	563048044	/nfs/dbraw/zinc/04/80/44/563048044.db2.gz	SWNANCWGLJBPGA-WTTZHSFVSA-N	0	0	438.614	4.114	1	30		IIEFRN
CC(C)CCCSc1c(C#N)c(C(F)(F)F)nn1-c1ccc(S(C)(=O)=O)cn1	ZINC000028570072	563059053	/nfs/dbraw/zinc/05/90/53/563059053.db2.gz	LAUZMBZMCRJAHP-UHFFFAOYSA-N	0	0	432.493	4.090	1	30		IIEFRN
CC(C)(C)c1nc2cc(S(=O)(=O)c3ccc(C#N)cc3)ccc2n1CC1CCOCC1	ZINC000029048288	563072733	/nfs/dbraw/zinc/07/27/33/563072733.db2.gz	MJCZEFJBJWLZRW-UHFFFAOYSA-N	0	0	437.565	4.465	1	30		IIEFRN
CC(C)(C)c1nc2cc(S(=O)(=O)c3cccc(C#N)c3)ccc2n1CC1CCOCC1	ZINC000029048299	563072734	/nfs/dbraw/zinc/07/27/34/563072734.db2.gz	IWEFTUKNURVIIK-UHFFFAOYSA-N	0	0	437.565	4.465	1	30		IIEFRN
O=C(NC(=O)c1c(F)cccc1F)Nc1ccc([S@@](=O)C(F)(F)C(F)F)cc1F	ZINC000031500254	563083410	/nfs/dbraw/zinc/08/34/10/563083410.db2.gz	RVQSTZNBXXJVHY-LJAQVGFWSA-N	0	0	442.312	4.031	1	30		IIEFRN
N#Cc1ccc(N2C(=O)C3(CCC3)N(c3ccc(C=O)cc3)C2=S)cc1C(F)(F)F	ZINC000034806982	563087985	/nfs/dbraw/zinc/08/79/85/563087985.db2.gz	GTZNPTXXQCBAQV-UHFFFAOYSA-N	0	0	429.423	4.450	1	30		IIEFRN
C=C([C@H](C[C@H]1OC1(C)C)OC(=O)/C(C)=C\C)[C@H]1C[C@H]2O[C@@]2(C)C[C@H]1OC(=O)/C(C)=C\C	ZINC000035849509	563090173	/nfs/dbraw/zinc/09/01/73/563090173.db2.gz	RYCPLJPOJZTHII-GTTFQKNCSA-N	0	0	432.557	4.434	1	30		IIEFRN
C[C@@H]1C(=O)N(CCCCCCOc2ccc(Cl)cc2)/C(=N\C#N)N1c1ccncc1	ZINC000038148525	563096382	/nfs/dbraw/zinc/09/63/82/563096382.db2.gz	YTFHQLIRKKZGSE-JMBSQFONSA-N	0	0	425.920	4.249	1	30		IIEFRN
COc1ccc(OCCCC#N)c(CCNC(=S)Nc2ccc(Br)cn2)c1	ZINC000040863879	563108560	/nfs/dbraw/zinc/10/85/60/563108560.db2.gz	NAMFTYQSPOXGDQ-UHFFFAOYSA-N	0	0	449.374	4.064	1	30		IIEFRN
C=C1/C(=C\C=C2/CCC[C@@]3(C)[C@H]2CC[C@@H]3[C@H](C)/C=C/[C@H](O)[C@]2(C)CO2)C[C@@H](O)C[C@@H]1O	ZINC000043099900	563118541	/nfs/dbraw/zinc/11/85/41/563118541.db2.gz	BHERBPSRYGFACH-QJZZCUHDSA-N	0	0	428.613	4.470	1	30		IIEFRN
CCCCCCCCCCCCCCCCC(=O)COC1C(=O)C(=O)O[C@H]1[C@@H](O)CO	ZINC000044118144	563121610	/nfs/dbraw/zinc/12/16/10/563121610.db2.gz	SQHDTDNSJMHYOQ-UNMCSNQZSA-N	0	0	442.593	4.492	1	30		IIEFRN
CCCCCCCCCCCCCCCCC(=O)COC1C(=O)C(=O)O[C@@H]1[C@H](O)CO	ZINC000044118129	563121658	/nfs/dbraw/zinc/12/16/58/563121658.db2.gz	SQHDTDNSJMHYOQ-IFMALSPDSA-N	0	0	442.593	4.492	1	30		IIEFRN
COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1ccc(C)cc1	ZINC000045255670	563127338	/nfs/dbraw/zinc/12/73/38/563127338.db2.gz	TYBKAGQAGMTCNV-UHFFFAOYSA-N	0	0	434.492	4.273	1	30		IIEFRN
C[C@@]1(Cc2ccccc2)CC(S(=O)(=O)c2ccccc2)=C(c2ccc(/C(N)=N/O)cc2)O1	ZINC000064437221	563153026	/nfs/dbraw/zinc/15/30/26/563153026.db2.gz	UDZSKTJPIHSVDI-RUZDIDTESA-N	0	0	448.544	4.345	1	30		IIEFRN
CCCCCC(=NNC(=N)N)c1cn(S(=O)(=O)c2ccc(C)cc2)c2cc(C)ccc12	ZINC000064560100	563156226	/nfs/dbraw/zinc/15/62/26/563156226.db2.gz	GGICNQYNJYQTSZ-YYADALCUSA-N	0	0	439.585	4.263	1	30		IIEFRN
COc1cc(C=C2SC(=O)NC2=O)ccc1Oc1ccc(C#N)cc1Br	ZINC000066076616	563157609	/nfs/dbraw/zinc/15/76/09/563157609.db2.gz	QBHKKRFRXYNYNA-PXNMLYILSA-N	0	0	431.267	4.446	1	30		IIEFRN
N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3c(F)cccc3F)CC2)cc1	ZINC000072185046	563167977	/nfs/dbraw/zinc/16/79/77/563167977.db2.gz	YDPUFILBTRXZID-XMMPIXPASA-N	0	0	432.474	4.215	1	30		IIEFRN
CCc1ccc([C@H]2C(C(=O)c3ccc(OC)cc3)=C(O)C(=O)N2CCCn2ccnc2)cc1	ZINC000073219321	563170428	/nfs/dbraw/zinc/17/04/28/563170428.db2.gz	LXWGYQCHYALFHX-QHCPKHFHSA-N	0	0	445.519	4.123	1	30		IIEFRN
CCn1cc([C@]2(c3cccc(C#CC4CC4)c3)NC(=N)c3c2cccc3F)cc(C)c1=O	ZINC000095579272	563186963	/nfs/dbraw/zinc/18/69/63/563186963.db2.gz	MTNHQSSEAULFMW-MHZLTWQESA-N	0	0	425.507	4.088	1	30		IIEFRN
CC(C)=CCc1c(O)cc(O)c2c1O[C@]13C(=C[C@@H]4C[C@H]1CO[C@@]3(CC=C(C)C)C4=O)C2=O	ZINC000095586650	563189269	/nfs/dbraw/zinc/18/92/69/563189269.db2.gz	QSJAAIXXDPZJDI-PNNQTHCFSA-N	0	0	436.504	4.191	1	30		IIEFRN
C=C1COC(=O)[C@]12C[C@@]1(C)[C@H]([C@@H]2OC(=O)/C(C)=C/C)[C@@H](OC(=O)/C(C)=C/C)CC[C@H]1C	ZINC000013299784	574413090	/nfs/dbraw/zinc/41/30/90/574413090.db2.gz	SRBBDMVRDLLMJD-GHNYXXHFSA-N	0	0	430.541	4.298	1	30	endogenous,in-man	IIEFRN
N#Cc1ccc(Cn2cncc2CN[C@@H]2c3ccccc3CCN(c3ccccc3)C2=O)cc1	ZINC000000603832	562918749	/nfs/dbraw/zinc/91/87/49/562918749.db2.gz	VLPFBBPLGMITHP-HHHXNRCGSA-N	0	0	447.542	4.223	1	30		IIEFRN
C[C@H]1SC2=NC3=C(c4ccccc4C3=O)[C@@H](c3ccc(Br)cc3)N2C1=O	ZINC000001626653	562923320	/nfs/dbraw/zinc/92/33/20/562923320.db2.gz	SBLIENYMLFEZBF-BMLIUANNSA-N	0	0	425.307	4.431	1	30		IIEFRN
C[C@@H]1CC[C@H]2[C@H](C)[C@H]3CC[C@@H]4[C@@H](C[C@H]5[C@@H]4[C@@H](O)CC4=CC(=O)CC[C@@]45C)[C@@H]3C(=O)N2C1	ZINC000008681839	562961713	/nfs/dbraw/zinc/96/17/13/562961713.db2.gz	JRKNTCDSHHKHTC-WVRYJMOXSA-N	0	0	425.613	4.218	1	30		IIEFRN
Cc1ccc(S(=O)(=O)n2c3ccccc3cc2[C@@]2(O)C=CC(=O)c3ccccc32)cc1	ZINC000028117743	563051033	/nfs/dbraw/zinc/05/10/33/563051033.db2.gz	XZKAXLIEXGDUFD-RUZDIDTESA-N	0	0	429.497	4.175	1	30		IIEFRN
COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)nc2)c1	ZINC000028389399	563054354	/nfs/dbraw/zinc/05/43/54/563054354.db2.gz	JEFGVHRSOIKILD-UHFFFAOYSA-N	0	0	435.487	4.462	1	30		IIEFRN
COc1cc2c(cc1OCCc1scnc1C)Cc1c(-c3ccc(C#N)nc3)n[nH]c1-2	ZINC000028951608	563069633	/nfs/dbraw/zinc/06/96/33/563069633.db2.gz	LWTQKJWSEYEBMG-UHFFFAOYSA-N	0	0	429.505	4.310	1	30		IIEFRN
CC(C)C[C@H](NC(=O)[C@@H](CC(=O)NO)C1CCCCC1)c1nc(-c2ccccc2)c[nH]1	ZINC000029344708	563078693	/nfs/dbraw/zinc/07/86/93/563078693.db2.gz	FVGUURIXHJHLQF-PMACEKPBSA-N	0	0	426.561	4.372	1	30		IIEFRN
C#C[C@]1(O)CC[C@@H]2[C@H]3CC[C@H]4Cc5sc(S(C)(=O)=O)cc5C[C@]4(C)[C@@H]3CC[C@@]21C	ZINC000029404858	563079416	/nfs/dbraw/zinc/07/94/16/563079416.db2.gz	ZZPJZIYVIWPYFT-LNCNOFJKSA-N	0	0	432.651	4.473	1	30		IIEFRN
C=C1C[C@@H](OC(=O)C2=C(C)OC2)[C@@H](C(C)C)[C@H]2[C@H]1C[C@H](OC(=O)/C(C)=C\C)[C@@H]2C(C)=O	ZINC000040394125	563100391	/nfs/dbraw/zinc/10/03/91/563100391.db2.gz	WYABLCZFBNCHMK-XPCSIBJKSA-N	0	0	430.541	4.154	1	30		IIEFRN
COc1cc(/C=C/C(=O)c2cccc(NS(=O)(=O)c3ccc(F)cc3)c2)ccc1O	ZINC000040872579	563109028	/nfs/dbraw/zinc/10/90/28/563109028.db2.gz	YOCPOXVHSYJRHA-VZUCSPMQSA-N	0	0	427.453	4.237	1	30		IIEFRN
COc1cc(CCC(=O)Nc2ccc(C(=O)NO)cc2)ccc1OCc1cccs1	ZINC000045258944	563127579	/nfs/dbraw/zinc/12/75/79/563127579.db2.gz	AFDJIPZINRNVSS-UHFFFAOYSA-N	0	0	426.494	4.026	1	30		IIEFRN
COc1cc(OC)c(Cl)c2c1C(=O)[C@@]1(O2)C(OCCc2ccccc2)=CC(=O)C[C@H]1C	ZINC000045506507	563134925	/nfs/dbraw/zinc/13/49/25/563134925.db2.gz	RNHQTYFNOYNEHU-SHACYNPGSA-N	0	0	442.895	4.423	1	30		IIEFRN
COc1ccc(-c2cn(-c3cccc(C(=O)/C=C/c4ccc(O)c(OC)c4)c3)c(=O)[nH]2)cc1	ZINC000058538137	563144059	/nfs/dbraw/zinc/14/40/59/563144059.db2.gz	XDUAIQUMHPFQPB-WUXMJOGZSA-N	0	0	442.471	4.452	1	30		IIEFRN
CCN=C1NC(=Cc2ccc(-n3cnc(C)c3)c(OC)c2)C(=O)N1[C@@H](C)c1ccc(F)cc1	ZINC000058582574	563145151	/nfs/dbraw/zinc/14/51/51/563145151.db2.gz	SDPVRVXJUYISFJ-WCEBZYJUSA-N	0	0	447.514	4.238	1	30		IIEFRN
COc1ccc(/C(=C\c2ccc(SC)cc2)C(=O)NCc2ccc(C(=O)NO)cc2)cc1	ZINC000059259818	563146457	/nfs/dbraw/zinc/14/64/57/563146457.db2.gz	GONUDRZNKYWMTF-HZHRSRAPSA-N	0	0	448.544	4.393	1	30		IIEFRN
C=C(C)CNc1ccnc2sc3c(ncn(-c4ccc(Br)cc4)c3=O)c21	ZINC000071295185	563161633	/nfs/dbraw/zinc/16/16/33/563161633.db2.gz	VSZGTFORDITXDC-UHFFFAOYSA-N	0	0	427.327	4.168	1	30		IIEFRN
CCCC[C@](C)(O)CC(=O)O[C@H](CC=C(C)C)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000072180170	563166753	/nfs/dbraw/zinc/16/67/53/563166753.db2.gz	VLDUXJUTMLEOGX-DVECYGJZSA-N	0	0	430.497	4.003	1	30		IIEFRN
N#Cc1ccc([C@H](c2cccnc2)N2CCC(NC(=O)c3cccc(F)c3F)CC2)cc1	ZINC000072185164	563167969	/nfs/dbraw/zinc/16/79/69/563167969.db2.gz	UTFMUFSYZYTQRD-XMMPIXPASA-N	0	0	432.474	4.215	1	30		IIEFRN
COc1nc(Nc2ccc(C#N)c(OCC=C(C)C)c2)nc(OCC[C@H]2CCCCO2)n1	ZINC000073280871	563171817	/nfs/dbraw/zinc/17/18/17/563171817.db2.gz	BBSRCFDOVRUROU-LJQANCHMSA-N	0	0	439.516	4.178	1	30		IIEFRN
CCCCCCCCCCCCCC(=O)Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1	ZINC000084672037	563175491	/nfs/dbraw/zinc/17/54/91/563175491.db2.gz	HHSMIDNHNUAGBT-LEWJYISDSA-N	0	0	439.622	4.463	1	30		IIEFRN
CC(C)(C)NC(=O)[C@@H](c1ccc(C#N)cc1)n1c2ccccc2nc(-c2ccco2)c1=O	ZINC000095569349	563184101	/nfs/dbraw/zinc/18/41/01/563184101.db2.gz	WVDGEVCIHZGGCG-JOCHJYFZSA-N	0	0	426.476	4.032	3	30		IIEFRN
COc1cccc(CNC(=O)[C@H](C#N)c2nc3ccccc3nc2N2CCCCCCC2)c1	ZINC000095581850	563187670	/nfs/dbraw/zinc/18/76/70/563187670.db2.gz	GGGWWDSRONFGRD-OAQYLSRUSA-N	0	0	443.551	4.332	1	30		IIEFRN
N#Cc1cc(CN2CCCC3(CCN(c4cnc5ccccc5n4)CC3)C2=O)ccc1F	ZINC000096173132	563195794	/nfs/dbraw/zinc/19/57/94/563195794.db2.gz	CXKYRWCBDIEKSR-UHFFFAOYSA-N	0	0	429.499	4.050	1	30		IIEFRN
C=C(C)[C@H](O)CC[C@@]1(C)CC=C(COC)C(=O)[C@@H](CC(C)=O)[C@@H]1/C=C/OC(=O)C=C(C)C	ZINC000095913718	291377957	/nfs/dbraw/zinc/37/79/57/291377957.db2.gz	CZICNTPMRXWHHG-ZSYSCPHNSA-N	0	0	446.584	4.490	1	30	biogenic,in-vitro	IIEFRN
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@@H](O)[C@@H]1OC[C@@H](O)[C@@H]1O	ZINC000100168589	519969386	/nfs/dbraw/zinc/96/93/86/519969386.db2.gz	NWGKJDSIEKMTRX-MRUXJTGESA-N	0	0	428.610	4.049	1	30	endogenous,in-man	IIEFRN
COc1ccc(C(=O)N2CCC3(CCCN(C(=O)Nc4cccc(C#N)c4)C3)CC2)cc1	ZINC000004238069	562942772	/nfs/dbraw/zinc/94/27/72/562942772.db2.gz	ORFXDWZVDOOHOL-UHFFFAOYSA-N	0	0	432.524	4.117	1	30		IIEFRN
COC(=O)[C@H](CC[C@@H]1C[C@@H](OC)N(C(=O)OCc2ccccc2)C1)/N=C/c1ccccc1	ZINC000006040572	562946018	/nfs/dbraw/zinc/94/60/18/562946018.db2.gz	GBRRITNADBFKAB-MBGYBKBXSA-N	0	0	438.524	4.059	1	30		IIEFRN
CN(C(=O)/C=C/c1ccc(C#N)cc1)c1ccc(S(=O)(=O)NC2CCCCCC2)cc1	ZINC000013650010	562998984	/nfs/dbraw/zinc/99/89/84/562998984.db2.gz	XXAIVOXZEYLSMN-SFQUDFHCSA-N	0	0	437.565	4.236	1	30		IIEFRN
Cc1nnc2n1-c1ccc(C#CCOc3cccnc3)cc1C(c1ccccc1Cl)=NC2	ZINC000013821106	563010072	/nfs/dbraw/zinc/01/00/72/563010072.db2.gz	FMXRCLHEYDEDDR-UHFFFAOYSA-N	0	0	439.906	4.406	1	30		IIEFRN
COc1ccc(CNc2nc(C#CC3(O)CCCCCC3)nc3c2ncn3C(C)C)cc1	ZINC000013834579	563012057	/nfs/dbraw/zinc/01/20/57/563012057.db2.gz	FNWAMEIUHBOYFJ-UHFFFAOYSA-N	0	0	433.556	4.465	1	30		IIEFRN
CCOC(=O)[C@H](CS)NC(=O)Cc1ccccc1Nc1c(Cl)cccc1Cl	ZINC000027191281	563040358	/nfs/dbraw/zinc/04/03/58/563040358.db2.gz	BXBMVVGCNQTFFL-INIZCTEOSA-N	0	0	427.353	4.257	1	30		IIEFRN
Cc1cc(/C=C2\SC(=S)N(CCCCCC(=O)NO)C2=O)c(C)n1-c1ccccc1	ZINC000028637457	563059887	/nfs/dbraw/zinc/05/98/87/563059887.db2.gz	MFBNFVGBQFVQOV-RGEXLXHISA-N	0	0	443.594	4.361	1	30		IIEFRN
C=C1CC[C@@H]2[C@](C)(CO)[C@H](O)CC[C@@]2(C)[C@@H]1C[C@H](OC(=O)CCCCC)C1=CCOC1=O	ZINC000028956275	563070332	/nfs/dbraw/zinc/07/03/32/563070332.db2.gz	DYCJVCVWQNHRAI-ZOYCBLEFSA-N	0	0	448.600	4.094	1	30		IIEFRN
CCN(CC)c1cc2c(cc1Cl)NC(=O)Nc1cnc(C#N)c(n1)OCCCCO2	ZINC000028963222	563070893	/nfs/dbraw/zinc/07/08/93/563070893.db2.gz	NKOIQIIJJUFFDP-UHFFFAOYSA-N	0	0	430.896	4.043	1	30		IIEFRN
C#CCOc1ccc(CCNC(=O)[C@@H](CC2=C(C)CCCC2(C)C)OCC#C)cc1OC	ZINC000029126694	563074745	/nfs/dbraw/zinc/07/47/45/563074745.db2.gz	NUPVNHTXGZGOIC-RUZDIDTESA-N	0	0	437.580	4.301	1	30		IIEFRN
CCOP(=O)(OCC)O[C@@H]1Cc2c(cccc2N(C)CC#CC#CC(C)(C)C)NC1=O	ZINC000029233600	563076986	/nfs/dbraw/zinc/07/69/86/563076986.db2.gz	KKACVYNFETULQR-OAQYLSRUSA-N	0	0	446.484	4.237	1	30		IIEFRN
COc1cc(OC)c(C(=O)/C=C/c2cc(Br)c(OC)c(OC)c2)cc1OC	ZINC000029314492	563077561	/nfs/dbraw/zinc/07/75/61/563077561.db2.gz	AJSLHXLYVCPHBJ-VOTSOKGWSA-N	0	0	437.286	4.388	1	30		IIEFRN
CN(Cc1ccccc1)C(=O)c1noc([C@H](CCCC2CCCCC2)CC(=O)NO)n1	ZINC000034391676	563086214	/nfs/dbraw/zinc/08/62/14/563086214.db2.gz	JRIDLXYLYGFXAV-LJQANCHMSA-N	0	0	428.533	4.072	1	30		IIEFRN
COc1ccc(S(=O)(=O)Nc2cccc(C(=O)/C=C/c3ccc(O)c(OC)c3)c2)cc1	ZINC000040872800	563109101	/nfs/dbraw/zinc/10/91/01/563109101.db2.gz	DVOZJQBEQIQONU-WUXMJOGZSA-N	0	0	439.489	4.106	1	30		IIEFRN
CC(=O)N1CCN(CC/C=C/c2cncc(C#N)c2Nc2ccc3[nH]ccc3c2C)CC1	ZINC000045351955	563132316	/nfs/dbraw/zinc/13/23/16/563132316.db2.gz	KEBDGBLZUWTDQL-HWKANZROSA-N	0	0	428.540	4.054	1	30		IIEFRN
O=C(/C=C/c1ccc(/C=C(/C(=O)NC2CC2)c2ccc(OC3CCCC3)cc2)cc1)NO	ZINC000059278861	563146560	/nfs/dbraw/zinc/14/65/60/563146560.db2.gz	BEFCXNXLZSESRD-QUQKUNPASA-N	0	0	432.520	4.346	1	30		IIEFRN
N#Cc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)cc1	ZINC000061896464	563147431	/nfs/dbraw/zinc/14/74/31/563147431.db2.gz	YQADNIJPRRWEOT-NRFANRHFSA-N	0	0	425.448	4.038	3	30		IIEFRN
CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2C)c(Cl)c1	ZINC000066100616	563158166	/nfs/dbraw/zinc/15/81/66/563158166.db2.gz	OQPPHJGTBMKOQK-KIBLKLHPSA-N	0	0	426.864	4.437	1	30		IIEFRN
Cc1nn(-c2ccc(C#N)c(Cl)c2)c(C)c1Cc1ccc(C(=O)N2CCOCC2)cc1	ZINC000073294269	563171992	/nfs/dbraw/zinc/17/19/92/563171992.db2.gz	FOEGMCMLXFDQTK-UHFFFAOYSA-N	0	0	434.927	4.077	1	30		IIEFRN
O=C1N(Cc2ccccc2)c2ccccc2[C@@]12C1=C(C(=O)c3ccccc3C1=O)[C@H]1CCCN12	ZINC000073295720	563172074	/nfs/dbraw/zinc/17/20/74/563172074.db2.gz	KOBVAOKRAXQZDQ-RNWIMVQKSA-N	0	0	446.506	4.283	1	30		IIEFRN
COc1cc(C(=O)N=C(N)Nc2cccc(-n3ccc4ccccc43)c2)cc(OC)c1OC	ZINC000084652188	563174904	/nfs/dbraw/zinc/17/49/04/563174904.db2.gz	RXXFRHDYIHRLSF-UHFFFAOYSA-N	0	0	444.491	4.223	1	30		IIEFRN
COc1ccccc1-c1c2c(N)c(C(=O)c3ccc(C#N)cc3)sc2nc(N)c1C#N	ZINC000095596478	563191551	/nfs/dbraw/zinc/19/15/51/563191551.db2.gz	JQYVIGTVBOFOLA-UHFFFAOYSA-N	0	0	425.473	4.111	1	30		IIEFRN
O=C(c1cccc(F)c1)N1CC[C@@H]2[C@H]1c1cc(C#Cc3cccc(F)c3)ccc1N[C@H]2CO	ZINC000095794032	563194467	/nfs/dbraw/zinc/19/44/67/563194467.db2.gz	XYRALGMKWZZIFP-HRNNMHKYSA-N	0	0	444.481	4.354	1	30		IIEFRN
COc1ccccc1[C@H]1C(C(=O)C(C)(C)C)=C(N)C(=O)N1c1ccc(-c2ccon2)cc1	ZINC000096176461	563196244	/nfs/dbraw/zinc/19/62/44/563196244.db2.gz	OEAWDJCECNRYGY-QFIPXVFZSA-N	0	0	431.492	4.266	1	30		IIEFRN
CCCCCCCC/C=C/CCCCCCCC(=O)OC[C@H](O)[C@H]1OC[C@@H](O)[C@@H]1O	ZINC000100168598	571802682	/nfs/dbraw/zinc/80/26/82/571802682.db2.gz	NWGKJDSIEKMTRX-FDXAZTIJSA-N	0	0	428.610	4.049	1	30	endogenous,in-man	IIEFRN
CC(C)=CC=C1C(=O)C2=C(O[C@]3(C)CC[C@H](C(C)(C)O)[C@H]2C3)C(=O)C1OC(=O)C(C)C	ZINC000095911368	291378904	/nfs/dbraw/zinc/37/89/04/291378904.db2.gz	JTTNQUCEWDQPMF-LEHBWIKQSA-N	0	0	430.541	4.178	1	30	biogenic,in-vitro	IIEFRN
COc1ccc(C(=O)N2CCC3(CCN(C(=O)Nc4cccc(C#N)c4)CC3)CC2)cc1	ZINC000004238084	562942762	/nfs/dbraw/zinc/94/27/62/562942762.db2.gz	WOCAWUCLWZFVBR-UHFFFAOYSA-N	0	0	432.524	4.117	1	30		IIEFRN
C=C[C@]1(C)CC[C@H]([C@H](C)C(=O)C(=CC(C)C)OC(C)=O)[C@@]12C(=O)Oc1ccccc1C2=O	ZINC000005846912	562945066	/nfs/dbraw/zinc/94/50/66/562945066.db2.gz	VLAIOKFPOXWDDO-OAKNYHCFSA-N	0	0	438.520	4.480	1	30		IIEFRN
COC(=O)c1ccc(/N=C/c2ccc(/C=N/c3ccc(C(=O)OC)c(O)c3)cc2)cc1O	ZINC000012403166	562981912	/nfs/dbraw/zinc/98/19/12/562981912.db2.gz	ZVEDQQFECQGMEO-BKHCZYBLSA-N	0	0	432.432	4.172	1	30		IIEFRN
CS[C@@]12OC(C)(C)O[C@@H]1C[C@H]1[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]12C	ZINC000013760509	563004896	/nfs/dbraw/zinc/00/48/96/563004896.db2.gz	CUNTZNNJKRZTOG-DDNRCTTBSA-N	0	0	440.552	4.126	1	30		IIEFRN
CCCCNC(=O)c1cccc(NC(=NC#N)Nc2ccc(-c3cnco3)c(OC)c2)c1	ZINC000013818908	563009788	/nfs/dbraw/zinc/00/97/88/563009788.db2.gz	JKMGTVKAENOREX-UHFFFAOYSA-N	0	0	432.484	4.050	1	30		IIEFRN
C=C1CCN([C@H](CC(C)C)C(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc21	ZINC000013830695	563011120	/nfs/dbraw/zinc/01/11/20/563011120.db2.gz	LCEZFLVYZRWFJK-HSZRJFAPSA-N	0	0	440.609	4.258	1	30		IIEFRN
CC(C)C[C@@H](C=O)NC(=O)[C@H](CCS(=O)(=O)c1ccc2ccccc2c1)CC(C)C	ZINC000026741330	563036209	/nfs/dbraw/zinc/03/62/09/563036209.db2.gz	ZIHDCWGBLPZTRG-YADHBBJMSA-N	0	0	431.598	4.396	1	30		IIEFRN
Fc1ccc(/C(Cn2ccnc2)=N/O[C@H](Cn2ccnc2)c2ccc(F)cc2F)c(F)c1	ZINC000027553908	563043531	/nfs/dbraw/zinc/04/35/31/563043531.db2.gz	YKXDRMHJZOJDLE-PJZBTWFMSA-N	0	0	443.404	4.498	1	30		IIEFRN
Fc1ccc(/C(Cn2ccnc2)=N/O[C@@H](Cn2ccnc2)c2ccc(F)cc2F)c(F)c1	ZINC000027553911	563043571	/nfs/dbraw/zinc/04/35/71/563043571.db2.gz	YKXDRMHJZOJDLE-YTWDJBGZSA-N	0	0	443.404	4.498	1	30		IIEFRN
COc1ccc(-n2nc(C#C[C@H](C(C)C)N(O)C(N)=O)cc2-c2ccc(Cl)cc2)cc1	ZINC000028022820	563050143	/nfs/dbraw/zinc/05/01/43/563050143.db2.gz	KPUGFSWFSAUDGJ-OAQYLSRUSA-N	0	0	438.915	4.347	1	30		IIEFRN
COc1cccc(-c2cc(C#N)ccc2COCc2cncn2Cc2ccc(C#N)cn2)c1	ZINC000028376555	563053954	/nfs/dbraw/zinc/05/39/54/563053954.db2.gz	IGYNXVNTBCJLMY-UHFFFAOYSA-N	0	0	435.487	4.462	1	30		IIEFRN
C=CCNC(=O)[C@@H](N(C(=O)c1cccnc1)[C@@H](C)c1ccccc1)C(Cl)(Cl)Cl	ZINC000028953214	563069948	/nfs/dbraw/zinc/06/99/48/563069948.db2.gz	QEODWBSNZSDZTQ-WMLDXEAASA-N	0	0	440.758	4.326	1	30		IIEFRN
O=C(CCCCC[C@@H](OCc1ccc(Br)cc1)C(=O)Nc1ccccc1)NO	ZINC000028956696	563070340	/nfs/dbraw/zinc/07/03/40/563070340.db2.gz	ISBWRLBUAPWBQR-LJQANCHMSA-N	0	0	449.345	4.429	1	30		IIEFRN
CCCn1c2ccc(/C(C)=N/OC)cc2c2c3c(c4c(c21)CCc1nn(C)cc1-4)C(=O)NC3	ZINC000029041271	563072065	/nfs/dbraw/zinc/07/20/65/563072065.db2.gz	WUAFHKQNKVWJFU-IPPBACCNSA-N	0	0	441.535	4.317	1	30		IIEFRN
CO/N=C(/c1ccc2[nH]c3c(c2c1)c1c(c2c3CCc3nn(C)cc3-2)C(=O)NC1)C(C)C	ZINC000029041256	563072120	/nfs/dbraw/zinc/07/21/20/563072120.db2.gz	OKFRLDRBRRTBBF-BYNJWEBRSA-N	0	0	427.508	4.070	1	30		IIEFRN
C#CCOc1ccc(CCNC(=O)[C@H](OCC#C)c2ccc(Cl)c(Cl)c2)cc1OC	ZINC000029126742	563074762	/nfs/dbraw/zinc/07/47/62/563074762.db2.gz	DVWSCQKPHWFLIT-JOCHJYFZSA-N	0	0	446.330	4.064	1	30		IIEFRN
S=C(N/N=C(\c1ccccc1)c1ccccn1)N(Cc1ccccn1)Cc1ccccn1	ZINC000033493224	563084484	/nfs/dbraw/zinc/08/44/84/563084484.db2.gz	CIUKMZPIIFWZBP-RMLRFSFXSA-N	0	0	438.560	4.201	1	30		IIEFRN
COc1ccc(/C=C/C(=O)C(C)(F)C(=O)/C=C/c2ccc(OC)c(OC)c2)cc1OC	ZINC000040565150	563104780	/nfs/dbraw/zinc/10/47/80/563104780.db2.gz	DDWCHGSDWLJKTE-QHKWOANTSA-N	0	0	428.456	4.314	1	30		IIEFRN
CC[C@H]1OCC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(Br)c(Cl)c1	ZINC000040764410	563106625	/nfs/dbraw/zinc/10/66/25/563106625.db2.gz	KUIOIHQBUWMGSN-HZPDHXFCSA-N	0	0	438.705	4.115	1	30		IIEFRN
C[C@]12C[C@@H](O)[C@H]3[C@H]([C@@H]1CC[C@@H]2C(=O)/C=C/c1ccccc1)[C@H](O)C=C1C[C@@H](O)CC[C@@]13C	ZINC000045316504	563129861	/nfs/dbraw/zinc/12/98/61/563129861.db2.gz	ULVFMYWKCHEDAV-UHOYZKJZSA-N	0	0	436.592	4.150	1	30		IIEFRN
CCOP(=O)(CCN1C/C(=C\c2cccnc2)C(=O)/C(=C/c2cccnc2)C1)OCC	ZINC000066058852	563156909	/nfs/dbraw/zinc/15/69/09/563156909.db2.gz	KNHYTBXWQYRMRI-JFMUQQRKSA-N	0	0	441.468	4.094	1	30		IIEFRN
CCC=C1C(=O)C2=C(CCCC2)C(=O)C1O[C@]1(CCC)C(=O)C(=O)C2=C(CCCC2)C1=O	ZINC000066065907	563156969	/nfs/dbraw/zinc/15/69/69/563156969.db2.gz	FRQWJNQRFLUIDW-SANMLTNESA-N	0	0	438.520	4.210	1	30		IIEFRN
CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)Nc2ccccc2OC)c(Cl)c1	ZINC000066101370	563158375	/nfs/dbraw/zinc/15/83/75/563158375.db2.gz	HYWCNZPMWKYWHG-KIBLKLHPSA-N	0	0	442.863	4.137	1	30		IIEFRN
COc1c(C)cc([C@@]2(c3cccc(-c4cncnc4)c3)NC(=N)c3c2cccc3F)cc1C#N	ZINC000068205985	563161338	/nfs/dbraw/zinc/16/13/38/563161338.db2.gz	YFSROEJZFCNGBG-HHHXNRCGSA-N	0	0	449.489	4.482	1	30		IIEFRN
N#Cc1ccc([C@@H](c2cccnc2)N2CCC(NC(=O)c3ccc(F)cc3F)CC2)cc1	ZINC000072186326	563168293	/nfs/dbraw/zinc/16/82/93/563168293.db2.gz	KRGJTEZZIDDFHB-DEOSSOPVSA-N	0	0	432.474	4.215	1	30		IIEFRN
CC(C)(C)[C@@H](C#N)NC(=O)[C@@H]1CCCC[C@H]1C(=O)N1CCc2[nH]c3ccc(F)cc3c2C1	ZINC000095552429	563180871	/nfs/dbraw/zinc/18/08/71/563180871.db2.gz	UURLOHJPNABCHM-DRSNIGMVSA-N	0	0	438.547	4.053	1	30		IIEFRN
COc1cc([C@H]2O[C@@]3(c4cc(OC)c(OC)c(OC)c4)O[C@@]3(C)[C@@H]2C)cc(OC)c1OC	ZINC000095561743	563182483	/nfs/dbraw/zinc/18/24/83/563182483.db2.gz	VPWGVHVPLFYMJZ-POAYHSMPSA-N	0	0	446.496	4.088	1	30		IIEFRN
C=CCn1c(SCC(=O)c2ccccc2)nnc1-c1cc(OC)c(OC)c(OC)c1	ZINC000096924046	563198075	/nfs/dbraw/zinc/19/80/75/563198075.db2.gz	RYJIFDGJKXVMLX-UHFFFAOYSA-N	0	0	425.510	4.132	1	30		IIEFRN
CCCCCCCC(=O)C=C(O)C=Cc1cc(OCO)c(O)cc1Cc1ccc(N)nc1	ZINC000085630726	291381086	/nfs/dbraw/zinc/38/10/86/291381086.db2.gz	SUOSACNWPQMYMW-MDZDMXLPSA-N	0	0	440.540	4.191	1	30	biogenic,in-vitro	IIEFRN
C=C1CCN([C@@H](CC(C)C)C(=O)NCCCc2ccccc2)S(=O)(=O)c2ccccc21	ZINC000012478916	562982381	/nfs/dbraw/zinc/98/23/81/562982381.db2.gz	LCEZFLVYZRWFJK-QHCPKHFHSA-N	0	0	440.609	4.258	3	30		IIEFRN
S=C(N/N=C(/c1ccccc1)c1ccccn1)N(Cc1ccccn1)Cc1ccccn1	ZINC000013222851	562985682	/nfs/dbraw/zinc/98/56/82/562985682.db2.gz	CIUKMZPIIFWZBP-OLFWJLLRSA-N	0	0	438.560	4.201	1	30		IIEFRN
O=C1Nc2ccc(Br)cc2/C1=N/c1ccc(I)cc1	ZINC000013902901	563013871	/nfs/dbraw/zinc/01/38/71/563013871.db2.gz	CNLOLZXHFKDMEN-UHFFFAOYSA-N	0	0	427.039	4.127	1	30		IIEFRN
COC(CNC(=S)Nc1c(Br)cc(Cl)cc1Br)OC	ZINC000026669916	563035307	/nfs/dbraw/zinc/03/53/07/563035307.db2.gz	ASFJGPFYOKNXBQ-UHFFFAOYSA-N	0	0	432.565	4.182	1	30		IIEFRN
CC(C)c1nc(N2CCN(C(=O)Nc3ccccc3)CC2)c(C#N)c2c1COC(C)(C)C2	ZINC000027570221	563044438	/nfs/dbraw/zinc/04/44/38/563044438.db2.gz	FLRXQOMZWCPUJQ-UHFFFAOYSA-N	0	0	433.556	4.282	1	30		IIEFRN
CC1=C(S[C@@H]2CCOC2=O)[C@@]2(C)C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]2C1	ZINC000027712168	563045627	/nfs/dbraw/zinc/04/56/27/563045627.db2.gz	JBNWTNXLSLDHLW-VUHVDNMGSA-N	0	0	432.557	4.290	1	30		IIEFRN
CCCC[C@H](C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1	ZINC000028456884	563054835	/nfs/dbraw/zinc/05/48/35/563054835.db2.gz	DGHWUYQHCWDSCX-KRWDZBQOSA-N	0	0	440.525	4.149	1	30		IIEFRN
C=CCNC(=O)[C@]1(N(C(=O)c2cccnc2)C2CCCCC2)CCCc2cc(OC)ccc21	ZINC000028953450	563069895	/nfs/dbraw/zinc/06/98/95/563069895.db2.gz	RPZLENHCPZBFNP-MHZLTWQESA-N	0	0	447.579	4.399	1	30		IIEFRN
C/C(=N\OCC(C)C)c1ccc2[nH]c3c(c2c1)c1c(c2c3CCc3nn(C)cc3-2)C(=O)NC1	ZINC000029041264	563072089	/nfs/dbraw/zinc/07/20/89/563072089.db2.gz	TWTGVJCQGBDNIT-AMVVHIIESA-N	0	0	441.535	4.460	1	30		IIEFRN
O=C(NO)[C@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(Cc2ccccc2)cc1	ZINC000029247559	563077207	/nfs/dbraw/zinc/07/72/07/563077207.db2.gz	LQNNJMYUCBDMHA-HSZRJFAPSA-N	0	0	437.561	4.196	1	30		IIEFRN
O=C(NO)[C@@H](CCCc1ccccc1)CS(=O)(=O)c1ccc(Cc2ccccc2)cc1	ZINC000029247553	563077235	/nfs/dbraw/zinc/07/72/35/563077235.db2.gz	LQNNJMYUCBDMHA-QHCPKHFHSA-N	0	0	437.561	4.196	1	30		IIEFRN
Cc1cc(C)c(S(=O)(=O)N[C@@H](Cn2ccc3c2cccc3C#N)C(F)(F)F)c(C)c1	ZINC000034642609	563086838	/nfs/dbraw/zinc/08/68/38/563086838.db2.gz	DUZBBWARHFOMBJ-IBGZPJMESA-N	0	0	435.471	4.348	1	30		IIEFRN
CCCCCCC[C@H](C(=O)CS)C(=O)N[C@@H](CC(C)C)C(=O)NCCc1ccccc1	ZINC000034801712	563087520	/nfs/dbraw/zinc/08/75/20/563087520.db2.gz	AIYJHCBHVDDOHF-YADHBBJMSA-N	0	0	448.673	4.352	1	30		IIEFRN
N#Cc1ccc(Cn2cncc2CN[C@H]2c3ccccc3CCN(c3ccccc3)C2=O)cc1	ZINC000036330371	563092835	/nfs/dbraw/zinc/09/28/35/563092835.db2.gz	VLPFBBPLGMITHP-MHZLTWQESA-N	0	0	447.542	4.223	1	30		IIEFRN
C=C[C@@](C)(CC[C@H]1C(C)=CC[C@H]2C(C)(C)CCC[C@]12C)O[C@@H]1O[C@H](C)[C@H](O)[C@H](O)[C@H]1O	ZINC000040846393	563107509	/nfs/dbraw/zinc/10/75/09/563107509.db2.gz	SHBMAOBNYQEHHP-OGVOCQFYSA-N	0	0	436.633	4.354	1	30		IIEFRN
CCCCCCCCCCCCCCCCCCO[C@@H]1[C@@H](O)[C@H](O)O[C@H](CO)[C@H]1O	ZINC000044032136	563121570	/nfs/dbraw/zinc/12/15/70/563121570.db2.gz	YNGKHDGMHKHRLC-ZSXJVMONSA-N	0	0	432.642	4.064	1	30		IIEFRN
CCc1nc2c(o1)C(=O)C(Nc1ccc(Br)cc1)=C(Br)C2=O	ZINC000045300446	563129122	/nfs/dbraw/zinc/12/91/22/563129122.db2.gz	ZAQAWFYVXIFRRV-UHFFFAOYSA-N	0	0	426.064	4.097	1	30		IIEFRN
Cc1ccc2nc(/N=C3\C(=O)N(CN(C)C)c4cccc(Br)c43)sc2c1	ZINC000045389921	563134013	/nfs/dbraw/zinc/13/40/13/563134013.db2.gz	KMLLCINGEAKGIX-XLNRJJMWSA-N	0	0	429.343	4.354	1	30		IIEFRN
Cn1ccc2c1cc(-c1ccc(OCCN3CCCC3=O)c(C(F)(F)F)c1)nc2C#N	ZINC000058512577	563143906	/nfs/dbraw/zinc/14/39/06/563143906.db2.gz	LXVXQOHLOGZNAT-UHFFFAOYSA-N	0	0	428.414	4.132	1	30		IIEFRN
COc1ccc(C(=O)N2CCCC[C@H]2c2cc(C(=O)Nc3cccc(C#N)c3)no2)cc1	ZINC000061926508	563149967	/nfs/dbraw/zinc/14/99/67/563149967.db2.gz	MGOSOQODPKTOAZ-NRFANRHFSA-N	0	0	430.464	4.175	3	30		IIEFRN
C=CCN1CCN(c2c(Cl)cccc2NC(=O)c2cccc(Br)n2)CC1	ZINC000062241927	563152211	/nfs/dbraw/zinc/15/22/11/563152211.db2.gz	DMGNBBQZNYEGLE-UHFFFAOYSA-N	0	0	435.753	4.058	1	30		IIEFRN
COc1ccc(Cl)cc1Cn1c(C(=O)NCC2(CO)CCC2)cc2cc(C#N)ccc21	ZINC000071316297	563161971	/nfs/dbraw/zinc/16/19/71/563161971.db2.gz	BGXMTPNPBVICTD-UHFFFAOYSA-N	0	0	437.927	4.116	1	30		IIEFRN
CCc1c(CN2CCCc3ccccc32)nc(SCC(=O)c2ccc(C#N)cc2)[nH]c1=O	ZINC000072178111	563166177	/nfs/dbraw/zinc/16/61/77/563166177.db2.gz	IEAATXBWLPYSSB-UHFFFAOYSA-N	0	0	444.560	4.132	1	30		IIEFRN
CCn1cc(C2N=NC(=S)N2N=Cc2ccc(C(C)C)cc2)c(=O)c2ccc(C)nc21	ZINC000072179619	563166520	/nfs/dbraw/zinc/16/65/20/563166520.db2.gz	PCNLZCWPHFGUDW-WYMPLXKRSA-N	0	0	432.553	4.278	1	30		IIEFRN
O/N=C(/c1ccc(Oc2c(F)c(F)cc(F)c2F)nc1)N1CCN(c2ccccc2)CC1	ZINC000072182793	563167519	/nfs/dbraw/zinc/16/75/19/563167519.db2.gz	POEAEUVOMJVMIP-SLMZUGIISA-N	0	0	446.404	4.388	1	30		IIEFRN
COc1ccc(C(=O)/C(=C\c2ccccc2[N+](=O)[O-])S(=O)(=O)Cc2ccccc2)cc1	ZINC000073293605	563171904	/nfs/dbraw/zinc/17/19/04/563171904.db2.gz	CPKGEZNXPGVLHV-PXLXIMEGSA-N	0	0	437.473	4.442	1	30		IIEFRN
C=CCO[C@@H]1O[C@H](Cn2c(=S)[nH]nc2-c2ccc(Cl)cc2)[C@H]2OC3(CCCC3)O[C@@H]12	ZINC000082153899	563173483	/nfs/dbraw/zinc/17/34/83/563173483.db2.gz	ZRJBACOOYAQCAU-YWTNHNAXSA-N	0	0	449.960	4.243	1	30		IIEFRN
CCCCCNC(=O)[C@@H](c1ccc(C#N)cc1)n1c2ccccc2nc(-c2ccco2)c1=O	ZINC000095567950	563183849	/nfs/dbraw/zinc/18/38/49/563183849.db2.gz	HCPORYVOXJDVSH-XMMPIXPASA-N	0	0	440.503	4.424	3	30		IIEFRN
CS(=O)(=O)Nc1cccc(-c2cc(-c3ccccc3Br)c(C#N)c(N)n2)c1	ZINC000095592094	563190475	/nfs/dbraw/zinc/19/04/75/563190475.db2.gz	DKBPPTSUAUGVIU-UHFFFAOYSA-N	0	0	443.326	4.003	1	30		IIEFRN
COc1ccc(N2CC(=O)C(c3nc(-c4ccc(Br)cc4)cs3)=C2N)cc1	ZINC000003178398	562932613	/nfs/dbraw/zinc/93/26/13/562932613.db2.gz	FYDPMNCMLXQBRT-UHFFFAOYSA-N	0	0	442.338	4.298	3	30		IIEFRN
N#Cc1ccc(Cn2c3cc(O)c(O)cc3c3c2c(O)c(O)cc3Br)cc1	ZINC000003832363	562939062	/nfs/dbraw/zinc/93/90/62/562939062.db2.gz	XZOSJZSEPFOKPX-UHFFFAOYSA-N	0	0	425.238	4.299	1	30		IIEFRN
COc1ccc(-c2nc3cnc(Oc4cccc(Cl)c4)nc3n(CCC#N)c2=O)cc1	ZINC000004238884	562942906	/nfs/dbraw/zinc/94/29/06/562942906.db2.gz	LWXSSQXKOLILKB-UHFFFAOYSA-N	0	0	433.855	4.221	1	30		IIEFRN
CCOC(=O)OC[C@@H]1O[C@@H](C#Cc2ccc(C(C)(C)C)cc2)C=C[C@H]1OC(=O)OCC	ZINC000008020072	562948945	/nfs/dbraw/zinc/94/89/45/562948945.db2.gz	OHVPPIHKHZMNOX-HBMCJLEFSA-N	0	0	430.497	4.374	1	30		IIEFRN
COc1ccncc1NC(=O)N1C[C@H](C)N(c2ccc(C#N)c(C(F)(F)F)c2)C[C@H]1C	ZINC000013679716	563000787	/nfs/dbraw/zinc/00/07/87/563000787.db2.gz	TVLWNDHVNHEARD-UONOGXRCSA-N	0	0	433.434	4.112	1	30		IIEFRN
O=C(/C=C(/CN1CCC(O)(c2ccc(Cl)cc2)CC1)SCCO)c1ccccc1	ZINC000013734699	563002261	/nfs/dbraw/zinc/00/22/61/563002261.db2.gz	JRUVHLFZMXLTIT-PGMHBOJBSA-N	0	0	431.985	4.116	1	30		IIEFRN
C=CCN(CCOC)c1nc(C)nc2c1nnn2-c1ccc(C(C)C)cc1Br	ZINC000013794733	563007127	/nfs/dbraw/zinc/00/71/27/563007127.db2.gz	OCBFXGUBQBDTPI-UHFFFAOYSA-N	0	0	445.365	4.044	1	30		IIEFRN
C=CCN(CC=C)c1nc(C)nc(N(CC)c2ccc(N(C)C)cc2Br)n1	ZINC000013794569	563007168	/nfs/dbraw/zinc/00/71/68/563007168.db2.gz	LLMLSOQJGYIJIR-UHFFFAOYSA-N	0	0	431.382	4.345	1	30		IIEFRN
COc1ccc(CNc2nnc(N3CCSCC3)c3ccc(C#N)cc32)cc1Cl	ZINC000013834372	563011982	/nfs/dbraw/zinc/01/19/82/563011982.db2.gz	XGCSEQRDRFMGIU-UHFFFAOYSA-N	0	0	425.945	4.329	1	30		IIEFRN
CO/N=C1\[C@@H](Cn2cncn2)[C@H](COc2ccc(OC(F)(F)F)cc2)CCC1(C)C	ZINC000013910187	563013914	/nfs/dbraw/zinc/01/39/14/563013914.db2.gz	SDSXDFPBKDFDPM-OUVMHPDLSA-N	0	0	426.439	4.311	1	30		IIEFRN
N#Cc1ccc(Nc2nc(Cc3c(Cl)cccc3Cl)nc(N3CCOCC3)n2)cc1	ZINC000026294437	563030996	/nfs/dbraw/zinc/03/09/96/563030996.db2.gz	QVMFPVKLIMNGAA-UHFFFAOYSA-N	0	0	441.322	4.221	1	30		IIEFRN
CC(C)(C)C(=O)NCc1ccc(NC(=O)N(C[C@H](O)c2cccc(C#N)c2)C2CCC2)cc1	ZINC000026653612	563034716	/nfs/dbraw/zinc/03/47/16/563034716.db2.gz	FGGZAFQDWZTBPP-QHCPKHFHSA-N	0	0	448.567	4.341	1	30		IIEFRN
CC(=O)N(O)c1cccc(C(=O)c2ccc(Cc3nc4scc(C)c4c(=O)o3)cc2)c1	ZINC000026844282	563037597	/nfs/dbraw/zinc/03/75/97/563037597.db2.gz	YYUVBJSVGUHFJZ-UHFFFAOYSA-N	0	0	434.473	4.122	1	30		IIEFRN
N#Cc1ccc(Cn2cncc2CNc2ccc(S(=O)(=O)c3ccccc3)cc2)cc1	ZINC000026978465	563038497	/nfs/dbraw/zinc/03/84/97/563038497.db2.gz	ZDHCZPBJZQRBMP-UHFFFAOYSA-N	0	0	428.517	4.248	1	30		IIEFRN
CC(C)C[C@@H](C(=O)NO)c1csc(NC(=O)c2cccc(COc3ccccc3)n2)n1	ZINC000028458908	563054881	/nfs/dbraw/zinc/05/48/81/563054881.db2.gz	SCZJDAUONXBNGD-QGZVFWFLSA-N	0	0	440.525	4.005	1	30		IIEFRN
CCOC(=O)c1cn2ncc(C#N)c(Nc3ccc(Oc4ccccc4)cc3)c2c1CO	ZINC000028567958	563058335	/nfs/dbraw/zinc/05/83/35/563058335.db2.gz	FKCSXCBPLSXAJD-UHFFFAOYSA-N	0	0	428.448	4.411	1	30		IIEFRN
CC(C)=CC[C@@H](OC(=O)Cc1c[nH]c2ccccc12)C1=CC(=O)c2c(O)ccc(O)c2C1=O	ZINC000028771365	563064394	/nfs/dbraw/zinc/06/43/94/563064394.db2.gz	KWEFSGAPTWOFSV-JOCHJYFZSA-N	0	0	445.471	4.395	1	30		IIEFRN
COc1cc(/C=C/C(=O)c2cc(OC)c(OC)c(OC)c2)cc(Br)c1OC	ZINC000029252226	563077397	/nfs/dbraw/zinc/07/73/97/563077397.db2.gz	WAUWIDFGIIVPBL-VOTSOKGWSA-N	0	0	437.286	4.388	1	30		IIEFRN
CC[C@@H](C#N)C(=O)N[C@H](C)[C@@H](Oc1cc(Br)ccc1C#N)c1ccccc1	ZINC000029344642	563078636	/nfs/dbraw/zinc/07/86/36/563078636.db2.gz	KOODIWNQVVSVBP-QEEYODRMSA-N	0	0	426.314	4.495	1	30		IIEFRN
CC(=O)Oc1cc(OC(C)=O)c2c(c1)oc1cc(C=NNc3ccccc3)ccc1c2=O	ZINC000033960996	563085054	/nfs/dbraw/zinc/08/50/54/563085054.db2.gz	IMRMRURESUSYLF-DHRITJCHSA-N	0	0	430.416	4.243	1	30		IIEFRN
CCN(CC)OC(=O)c1cn(-c2ccc(S(C)(=O)=O)cc2)c(-c2ccc(Cl)cc2)n1	ZINC000040498279	563104147	/nfs/dbraw/zinc/10/41/47/563104147.db2.gz	YXMLCXDSGJAZJH-UHFFFAOYSA-N	0	0	447.944	4.010	1	30		IIEFRN
C=C1/C(=C\C=C2/CCC[C@]3(C)C([C@H](C)OCC(=O)NC(C)(C)C)=CC[C@H]23)C[C@@H](O)C[C@@H]1O	ZINC000040566771	563104964	/nfs/dbraw/zinc/10/49/64/563104964.db2.gz	KZMLDLOAPBXJLF-NKURVZDASA-N	0	0	443.628	4.367	1	30		IIEFRN
CCCC[C@@H]1OC(=O)C2=C1NC1=C(C(=O)COC1)[C@H]2c1ccc(F)c(Br)c1	ZINC000040764377	563106617	/nfs/dbraw/zinc/10/66/17/563106617.db2.gz	VKDDTXQJPLLFCH-JKSUJKDBSA-N	0	0	436.277	4.338	1	30		IIEFRN
C=CCC[C@@H](C[C@@H]1OC(=O)[C@H]1CCCCCC)OC(=O)[C@H](Cc1ccccc1)NC=O	ZINC000040972602	563114964	/nfs/dbraw/zinc/11/49/64/563114964.db2.gz	KNNBWNDMPJDPEY-MLCQCVOFSA-N	0	0	429.557	4.124	1	30		IIEFRN
N#C/C(=N\OCc1ccccc1)c1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1	ZINC000058523752	563143931	/nfs/dbraw/zinc/14/39/31/563143931.db2.gz	DUTNOCLEWPCXGX-ZTKZIYFRSA-N	0	0	434.402	4.371	1	30		IIEFRN
COc1ccc(NC(=O)c2cc([C@@H]3CCCCN3C(=O)c3ccc(C#N)cc3)on2)c(C)c1	ZINC000061927808	563150194	/nfs/dbraw/zinc/15/01/94/563150194.db2.gz	BABNCSITSSBBFQ-QFIPXVFZSA-N	0	0	444.491	4.483	3	30		IIEFRN
CCC=C1C(=O)c2ccccc2C(=O)C1O[C@]1(CCC)C(=O)c2ccccc2C(=O)C1=O	ZINC000066065904	563156985	/nfs/dbraw/zinc/15/69/85/563156985.db2.gz	ZYYHKDCWWXNTTA-AREMUKBSSA-N	0	0	430.456	4.324	1	30		IIEFRN
C[C@H]([NH2+][C@H]1CC[C@H](OCC#Cc2c3ccccc3oc2-c2ccccc2)O[C@H]1C)C(=O)[O-]	ZINC000071341958	563162621	/nfs/dbraw/zinc/16/26/21/563162621.db2.gz	JZGAPTPOXDQBOE-LOUMEOBWSA-N	0	0	433.504	4.424	1	30		IIEFRN
COc1c(F)cccc1C1CCN(c2ccn3c(CC(F)(F)F)nnc3c2C#N)CC1	ZINC000095560282	563182105	/nfs/dbraw/zinc/18/21/05/563182105.db2.gz	KIKMVMBYJOLYAG-UHFFFAOYSA-N	0	0	433.409	4.237	1	30		IIEFRN
CCCCCNC(=S)[N-]c1cc(C=CC(=O)NO)ccc1SCC[NH+](CC)CC	ZINC000096939279	563200014	/nfs/dbraw/zinc/20/00/14/563200014.db2.gz	QZLNNHDYXVNXSB-ZRDIBKRKSA-N	0	0	438.663	4.116	1	30		IIEFRN