smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](Cl)C(=O)NCCC(=O)Nc1cccc2ccccc21	ZINC000008733114	398374247	/nfs/dbraw/zinc/37/42/47/398374247.db2.gz	JIQNTWOLRKNFIC-NSHDSACASA-N	0	0	304.777	2.912	40	50		DFGBRN
Cc1cc(C)n(C(=O)/C(C#N)=C/c2ccc(C)c([N+](=O)[O-])c2)n1	ZINC000408975649	269912071	/nfs/dbraw/zinc/91/20/71/269912071.db2.gz	BSTJJFSHNVHWKI-VGOFMYFVSA-N	0	0	310.313	2.964	40	50		DFGBRN
COc1ccc(/C=C(\C#N)C(=O)NCc2ccccc2)c(OC)c1	ZINC000028355642	264000206	/nfs/dbraw/zinc/00/02/06/264000206.db2.gz	XCZIBTMTZQIFGR-MHWRWJLKSA-N	0	0	322.364	2.927	40	50		DFGBRN
COc1ccc(NC(=O)/C(C#N)=C\c2ccc3c(c2)OCO3)cc1	ZINC000005917299	264002237	/nfs/dbraw/zinc/00/22/37/264002237.db2.gz	YRVHVOYNUQWILQ-JYRVWZFOSA-N	0	0	322.320	2.970	40	50		DFGBRN
COc1cccc(/C=C(\C#N)C(=O)NCCc2ccccc2)c1	ZINC000007158692	264003497	/nfs/dbraw/zinc/00/34/97/264003497.db2.gz	YXTDPHHKEABQBC-SFQUDFHCSA-N	0	0	306.365	2.961	40	50		DFGBRN
CCOC(=O)/C(C#N)=C\c1cc(Br)c(N(C)C)o1	ZINC000408861653	266253558	/nfs/dbraw/zinc/25/35/58/266253558.db2.gz	DYRGKHBLFNXNBU-YVMONPNESA-N	0	0	313.151	2.578	40	50		DFGBRN
COc1ccc(/C=N/NC(=O)[C@H](C#N)c2ccccc2)cc1C	ZINC000008336390	398372208	/nfs/dbraw/zinc/37/22/08/398372208.db2.gz	SLKHGRYXHWRCQW-DDLUMYACSA-N	0	0	307.353	2.761	40	50		DFGBRN
Cc1cc2c(cc1C)CN(CC(=O)N/N=C\c1cccs1)C2	ZINC000008336807	398372260	/nfs/dbraw/zinc/37/22/60/398372260.db2.gz	WGKCKYVIUKCHNQ-LSCVHKIXSA-N	0	0	313.426	2.831	40	50		DFGBRN
O=C(N/N=C/c1cccc2c1OCCO2)c1ccccc1Cl	ZINC000054860870	398913321	/nfs/dbraw/zinc/91/33/21/398913321.db2.gz	YXHIISKIINOREU-VCHYOVAHSA-N	0	0	316.744	2.875	40	50		DFGBRN
CCOc1ccc(Cl)cc1/C=C(\C#N)C(=O)NCCCOC	ZINC000408818662	269673511	/nfs/dbraw/zinc/67/35/11/269673511.db2.gz	YHXJQJBHRLDDLD-UKTHLTGXSA-N	0	0	322.792	2.798	40	50		DFGBRN
Cc1ccc2nc(N3CCCCC3)c(/C=C(\C#N)C(N)=O)cc2c1	ZINC000035147599	264011088	/nfs/dbraw/zinc/01/10/88/264011088.db2.gz	DOUJOFXAQFYETI-LFIBNONCSA-N	0	0	320.396	2.926	40	50		DFGBRN
N#CC1=C(N)Oc2ccc3ccc(=O)oc3c2[C@H]1c1ccco1	ZINC000005945245	264022800	/nfs/dbraw/zinc/02/28/00/264022800.db2.gz	XVFYWCSXHRZUHX-CQSZACIVSA-N	0	0	306.277	2.604	40	50		DFGBRN
COC(=O)c1ccc([C@@H]2c3ccccc3OC(N)=C2C#N)cc1	ZINC000408946372	269999674	/nfs/dbraw/zinc/99/96/74/269999674.db2.gz	MNAFRQVLBMTDDE-MRXNPFEDSA-N	0	0	306.321	2.691	40	50		DFGBRN
O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/c1ccco1	ZINC000006286636	398354598	/nfs/dbraw/zinc/35/45/98/398354598.db2.gz	WHGDKKQNXHEAAA-UFWORHAWSA-N	0	0	311.263	2.861	40	50		DFGBRN
N#CC1=C(N)Oc2ccc3ccc(=O)oc3c2[C@@H]1c1ccco1	ZINC000005945256	264022422	/nfs/dbraw/zinc/02/24/22/264022422.db2.gz	XVFYWCSXHRZUHX-AWEZNQCLSA-N	0	0	306.277	2.604	40	50		DFGBRN
CC[C@H](C)n1cc(/C=C(/C#N)C(=O)NC(N)=O)c2ccccc21	ZINC000409228122	266394319	/nfs/dbraw/zinc/39/43/19/266394319.db2.gz	UIKAWXGFEZXBMT-LCFDYFRESA-N	0	0	310.357	2.714	40	50		DFGBRN
CCOc1ccccc1/C=N/NC(=O)CNc1ccc(F)cc1	ZINC000000487142	398346219	/nfs/dbraw/zinc/34/62/19/398346219.db2.gz	MSWDXCWAVALTKP-RGVLZGJSSA-N	0	0	315.348	2.787	40	50		DFGBRN
C[C@@H](Oc1ccc(Cl)cc1)C(=O)NN=Cc1cccnc1	ZINC000006183392	398353465	/nfs/dbraw/zinc/35/34/65/398353465.db2.gz	BLRIDBBUDYUETG-LLVKDONJSA-N	0	0	303.749	2.653	40	50		DFGBRN
CCOc1cc(/C=N/NC(=O)c2ccco2)cc(Cl)c1O	ZINC000008043525	398368977	/nfs/dbraw/zinc/36/89/77/398368977.db2.gz	QAHWETDVSYOAHP-LZYBPNLTSA-N	0	0	308.721	2.801	40	50		DFGBRN
C[C@@H](Oc1ccc(C#N)cc1)C(=O)N/N=C1\CCc2ccccc21	ZINC000008499803	269849570	/nfs/dbraw/zinc/84/95/70/269849570.db2.gz	QXBPLPWTSVHMQB-WMOYVWFSSA-N	0	0	319.364	2.792	40	50		DFGBRN
CCOc1ccc(/C=C(\C#N)C(=O)N[C@@H](C)CC)cc1OC	ZINC000005656267	263987054	/nfs/dbraw/zinc/98/70/54/263987054.db2.gz	LIWYEOOAJVYROJ-IGVUGNCQSA-N	0	0	302.374	2.916	40	50		DFGBRN
COc1ccc(/C=C(\C#N)C(=O)OC(C)C)c(OC)c1OC	ZINC000006364721	264000370	/nfs/dbraw/zinc/00/03/70/264000370.db2.gz	ZFPMABVFFHSNSY-XYOKQWHBSA-N	0	0	305.330	2.571	40	50	biogenic,in-vitro	DFGBRN
N#C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)NC[C@@H]1CCCO1	ZINC000013471326	264015853	/nfs/dbraw/zinc/01/58/53/264015853.db2.gz	GCEHAGRESJNFQR-UNJUUPHPSA-N	0	0	324.302	2.908	40	50		DFGBRN
CCOc1ccc(NC=C(C#N)C(=O)OC(F)(F)F)cc1	ZINC000100247359	264901168	/nfs/dbraw/zinc/90/11/68/264901168.db2.gz	RHYJBICXFSAGCE-HJWRWDBZSA-N	0	0	300.236	2.968	40	50		DFGBRN
CC[C@H](C)n1nccc1[C@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	ZINC000253398762	266395341	/nfs/dbraw/zinc/39/53/41/266395341.db2.gz	HKHRCBUNFOBBQI-ZUZCIYMTSA-N	0	0	312.373	2.669	40	50		DFGBRN
CCOC(=O)CN(C(=O)CCl)c1c(CC)cccc1CC	ZINC000002007709	560185436	/nfs/dbraw/zinc/18/54/36/560185436.db2.gz	WFKSADNZWSKCRZ-UHFFFAOYSA-N	0	0	311.809	2.946	40	50	in-vitro	DFGBRN
COc1ccc(/C=N/NC(=O)Cc2ccc(C)cc2)c(OC)c1	ZINC000000512124	398346265	/nfs/dbraw/zinc/34/62/65/398346265.db2.gz	CUXBKIWTNIIOIP-XDHOZWIPSA-N	0	0	312.369	2.705	40	50		DFGBRN
COc1ccc(/C(C)=N/NC(=O)[C@H](OC)c2ccccc2)cc1	ZINC000020248473	398409410	/nfs/dbraw/zinc/40/94/10/398409410.db2.gz	VBEDXFCSCPDYGH-HNMKQIAWSA-N	0	0	312.369	2.923	40	50		DFGBRN
CCOc1cccc(/C=N/NC(=O)CNc2ccc(C)cc2)c1	ZINC000047080886	398735772	/nfs/dbraw/zinc/73/57/72/398735772.db2.gz	LRDSRDWBECLABT-UDWIEESQSA-N	0	0	311.385	2.956	40	50		DFGBRN
COc1ccc(CNC(=O)/C(C#N)=C\c2cccc(OC)c2)cc1	ZINC000007068661	264002324	/nfs/dbraw/zinc/00/23/24/264002324.db2.gz	WKDYCXWXACLVLJ-YBEGLDIGSA-N	0	0	322.364	2.927	40	50		DFGBRN
N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)NCc1ccccc1	ZINC000005946980	264016241	/nfs/dbraw/zinc/01/62/41/264016241.db2.gz	GBMZRAHROINDEX-GDNBJRDFSA-N	0	0	307.309	2.818	40	50		DFGBRN
CC[C@@H](C)Oc1ccccc1/C=C(\C#N)C(=O)N1CCOCC1	ZINC000408601238	266363723	/nfs/dbraw/zinc/36/37/23/266363723.db2.gz	JGHFZUQBNHHRCA-RGHBXIHOSA-N	0	0	314.385	2.630	40	50		DFGBRN
COc1ccc(/C=C(\C#N)C(=O)n2nc(C)cc2C)c(OC)c1	ZINC000408977272	266854400	/nfs/dbraw/zinc/85/44/00/266854400.db2.gz	HXYLUEFPJQCHOO-RIYZIHGNSA-N	0	0	311.341	2.765	40	50		DFGBRN
COc1ccc(CC(=O)N/N=C(\C)c2ccccc2)cc1OC	ZINC000005638632	398352487	/nfs/dbraw/zinc/35/24/87/398352487.db2.gz	KRULZOPGHIGSHF-CPNJWEJPSA-N	0	0	312.369	2.787	40	50		DFGBRN
CCc1cccc(CC)c1NC(=O)C(=O)N/N=C/c1ccccc1	ZINC000007782038	398365055	/nfs/dbraw/zinc/36/50/55/398365055.db2.gz	ZVQVKKCYEQQHJE-DEDYPNTBSA-N	0	0	323.396	2.900	40	50		DFGBRN
Cc1ccc(SCC(=O)N/N=C/c2ccccc2O)cc1	ZINC000008515344	398372999	/nfs/dbraw/zinc/37/29/99/398372999.db2.gz	YABRFXIBBONALD-LICLKQGHSA-N	0	0	300.383	2.943	40	50		DFGBRN
C[C@@H](Br)C(=O)NC1=C(C#N)[C@H]2CCC[C@@H]2S1	ZINC000004872052	269819072	/nfs/dbraw/zinc/81/90/72/269819072.db2.gz	HWZYDWHXBXTAKG-BHNWBGBOSA-N	0	0	301.209	2.537	40	50		DFGBRN
Cc1ccc([C@@H]2NN(c3nc(C)cc(C)n3)C(=O)C2C#N)cc1	ZINC000014162626	264010870	/nfs/dbraw/zinc/01/08/70/264010870.db2.gz	SFMGPDWMHAMSFL-HNNXBMFYSA-N	0	0	307.357	2.761	40	50		DFGBRN
N#CC1=C2CCCC[C@@H]2[C@H](c2ccccc2O)C(C#N)(C#N)C1=N	ZINC000035185225	264020458	/nfs/dbraw/zinc/02/04/58/264020458.db2.gz	HRCPXAXVIQIBQS-SUMWQHHRSA-N	0	0	316.364	2.986	40	50		DFGBRN
CC[C@H](C)n1nccc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	ZINC000253398752	266393873	/nfs/dbraw/zinc/39/38/73/266393873.db2.gz	HKHRCBUNFOBBQI-BONVTDFDSA-N	0	0	312.373	2.669	40	50		DFGBRN
COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cccc(O)c2)cc1	ZINC000408938442	266666294	/nfs/dbraw/zinc/66/62/94/266666294.db2.gz	QQTHFYUCTOSCOT-ZROIWOOFSA-N	0	0	322.320	2.724	40	50		DFGBRN
N#C/C(=C\c1ccccc1OCC(N)=O)c1ccc([N+](=O)[O-])cc1	ZINC000409270450	267910208	/nfs/dbraw/zinc/91/02/08/267910208.db2.gz	PPPLNHCNHNDQSB-NTEUORMPSA-N	0	0	323.308	2.523	40	50		DFGBRN
C[C@@H](NC(=O)/C(C#N)=C/c1ccc(O)c(O)c1)c1ccccc1	ZINC000003871437	560190834	/nfs/dbraw/zinc/19/08/34/560190834.db2.gz	UMGQVUWXNOJOSJ-KMHUVPDISA-N	0	0	308.337	2.882	40	50	in-vitro	DFGBRN
O=C(CNc1cccc(C(F)(F)F)c1)N/N=C/c1ccc[nH]1	ZINC000003527261	398348212	/nfs/dbraw/zinc/34/82/12/398348212.db2.gz	RYHRFALJVLYVFQ-DNTJNYDQSA-N	0	0	310.279	2.596	40	50		DFGBRN
CCOc1ccc(O)c(/C=N/NC(=O)c2ccc(F)cc2)c1	ZINC000008812499	398374303	/nfs/dbraw/zinc/37/43/03/398374303.db2.gz	HYADVBZYAFBJGH-VCHYOVAHSA-N	0	0	302.305	2.694	40	50		DFGBRN
CCOc1ccc(CC(=O)N/N=C/c2ccc(CC)o2)cc1	ZINC000010475907	398378375	/nfs/dbraw/zinc/37/83/75/398378375.db2.gz	ZSFWMVDQIKKQRI-LDADJPATSA-N	0	0	300.358	2.934	40	50		DFGBRN
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccnn1C1CCCC1	ZINC000253400991	269944809	/nfs/dbraw/zinc/94/48/09/269944809.db2.gz	MGEYIAWUSUVTHQ-MRXNPFEDSA-N	0	0	324.384	2.813	40	50		DFGBRN
N#CC1=C(N)OC2=C(CCC[C@@H]2O)[C@H]1c1cccc(Cl)c1	ZINC000000125775	263617834	/nfs/dbraw/zinc/61/78/34/263617834.db2.gz	SUNPSVNZDLHGJS-UONOGXRCSA-N	0	0	302.761	2.947	40	50		DFGBRN
COc1ccc(NC(=O)/C(C#N)=C\c2ccc(O)cc2O)cc1	ZINC000033328472	264002296	/nfs/dbraw/zinc/00/22/96/264002296.db2.gz	KIZRNJHVBQIQEY-WQLSENKSSA-N	0	0	310.309	2.652	40	50		DFGBRN
Cc1ccc(/C=C(\C#N)C(=O)NCc2ccco2)cc1[N+](=O)[O-]	ZINC000007157090	264009753	/nfs/dbraw/zinc/00/97/53/264009753.db2.gz	XAFBHDQCXRGEOY-NTUHNPAUSA-N	0	0	311.297	2.720	40	50		DFGBRN
N#C/C(=C/c1ccc(O)c(O)c1)C(=O)NCCCc1ccccc1	ZINC000012352684	264015607	/nfs/dbraw/zinc/01/56/07/264015607.db2.gz	GSQOBTOAOGXIFL-WJDWOHSUSA-N	0	0	322.364	2.754	40	50		DFGBRN
N#CC(C#N)=Cc1ccccc1OS(=O)(=O)c1ccccc1	ZINC000058822428	264020242	/nfs/dbraw/zinc/02/02/42/264020242.db2.gz	OKHOCYQVMKOSHH-UHFFFAOYSA-N	0	0	310.334	2.885	40	50		DFGBRN
CCOc1ccc(/C=C(/C#N)C(=O)N2CCOCC2)cc1Cl	ZINC000408772452	266309885	/nfs/dbraw/zinc/30/98/85/266309885.db2.gz	LRXBTWUXHUKOJE-LCYFTJDESA-N	0	0	320.776	2.504	40	50		DFGBRN
Cc1ccc(C(=O)N/N=C/c2ccc(N3CCOCC3)cc2)cc1	ZINC000008043348	398368636	/nfs/dbraw/zinc/36/86/36/398368636.db2.gz	PMPOLYYYWDYWSO-XSFVSMFZSA-N	0	0	323.396	2.596	40	50		DFGBRN
C[C@H](Cl)C(=O)NCCC(=O)Nc1ccc2ccccc2c1	ZINC000015423146	398396135	/nfs/dbraw/zinc/39/61/35/398396135.db2.gz	TUYNMBNGLSLBGB-NSHDSACASA-N	0	0	304.777	2.912	40	50		DFGBRN
COc1ccc([C@@H]2NC(=O)NC(C(C)(C)C)=C2C#N)c(OC)c1	ZINC000409368267	269789698	/nfs/dbraw/zinc/78/96/98/269789698.db2.gz	WEXKKTSXLUCYAY-AWEZNQCLSA-N	0	0	315.373	2.881	40	50		DFGBRN
CCC1(CC)[C@@H](OC)NC(Br)=C(C#N)C1(C#N)C#N	ZINC000022145740	263975035	/nfs/dbraw/zinc/97/50/35/263975035.db2.gz	GLBKASGTJINECH-LLVKDONJSA-N	0	0	323.194	2.532	40	50		DFGBRN
COc1cccc(/C=C(/C#N)C(=O)NC2CCCC2)c1OC	ZINC000033728255	264003324	/nfs/dbraw/zinc/00/33/24/264003324.db2.gz	OSLWFCPVCSDISL-RAXLEYEMSA-N	0	0	300.358	2.670	40	50		DFGBRN
Cc1ccc(NC(=O)/C(C#N)=C2/c3ccccc3N(C)C2=O)cc1	ZINC000059146108	264009812	/nfs/dbraw/zinc/00/98/12/264009812.db2.gz	MDVJVUVCOLRXTF-ICFOKQHNSA-N	0	0	317.348	2.887	40	50		DFGBRN
N#C/C(=C\c1ccc([N+](=O)[O-])cc1)C(=O)NCc1cccs1	ZINC000059534285	264017875	/nfs/dbraw/zinc/01/78/75/264017875.db2.gz	ODBUCBGZVAPDQE-XYOKQWHBSA-N	0	0	313.338	2.880	40	50		DFGBRN
N#CC(C#N)=C1Sc2nc3ccc([N+](=O)[O-])cc3nc2S1	ZINC000001560502	264020266	/nfs/dbraw/zinc/02/02/66/264020266.db2.gz	KCUQNXLQUHZXPH-UHFFFAOYSA-N	0	0	313.323	2.995	40	50		DFGBRN
CCOc1c(/C=C(\C#N)C(=O)N2CCCC2)cccc1OC	ZINC000409372869	266305092	/nfs/dbraw/zinc/30/50/92/266305092.db2.gz	PDMZAXRJGNLHLD-SDNWHVSQSA-N	0	0	300.358	2.623	40	50		DFGBRN
CCOc1cc(/C=C(\C#N)C(=O)N[C@H](C)CC)ccc1OC	ZINC000408803691	266306288	/nfs/dbraw/zinc/30/62/88/266306288.db2.gz	SEJKRYHZAMOGPP-ZMTLZGASSA-N	0	0	302.374	2.916	40	50		DFGBRN
N#C/C(C(=O)Nc1ccccc1F)=C1/C(=O)Nc2ccccc21	ZINC000408817634	267912690	/nfs/dbraw/zinc/91/26/90/267912690.db2.gz	LXTVLPIBTRMQDI-PTNGSMBKSA-N	0	0	307.284	2.694	40	50		DFGBRN
COc1cc(OC)cc(C(=O)N/N=C(\C)c2ccc(C)o2)c1	ZINC000006685724	398356183	/nfs/dbraw/zinc/35/61/83/398356183.db2.gz	RBYXFECVQWRMLS-GZTJUZNOSA-N	0	0	302.330	2.759	40	50		DFGBRN
O=C(CN1CCCCC1)N/N=C/c1c(Cl)cccc1Cl	ZINC000020248589	398409297	/nfs/dbraw/zinc/40/92/97/398409297.db2.gz	YVTSKMYKTBDTCF-RQZCQDPDSA-N	0	0	314.216	2.929	40	50		DFGBRN
CC[C@@H](C)n1nccc1[C@@H]1C(C#N)=C(N)OC2=C1C(=O)CCC2	ZINC000253398750	269674502	/nfs/dbraw/zinc/67/45/02/269674502.db2.gz	HKHRCBUNFOBBQI-BMIGLBTASA-N	0	0	312.373	2.669	40	50		DFGBRN
COc1ccc([C@@H]2[C@H]3CCCC3=C(C#N)C(=N)C2(C#N)C#N)cc1	ZINC000000042424	264003281	/nfs/dbraw/zinc/00/32/81/264003281.db2.gz	WCHAKJWMMRWZLX-DOTOQJQBSA-N	0	0	316.364	2.899	40	50		DFGBRN
N#CC(C#N)=Cc1ccc(OS(=O)(=O)c2ccccc2)cc1	ZINC000058822426	264020765	/nfs/dbraw/zinc/02/07/65/264020765.db2.gz	MBMVEWNWZDBEET-UHFFFAOYSA-N	0	0	310.334	2.885	40	50		DFGBRN
N#CC1=C(N)OC2=C(C(=O)OC2)[C@@H]1c1ccc(Cl)cc1Cl	ZINC000005943880	264021394	/nfs/dbraw/zinc/02/13/94/264021394.db2.gz	MOHLQGXIDNMFEV-LLVKDONJSA-N	0	0	323.135	2.612	40	50		DFGBRN
COc1cc(C)c(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)cc1C	ZINC000409205102	266804565	/nfs/dbraw/zinc/80/45/65/266804565.db2.gz	LTDVOHKPUDGPDD-LRQZKABGSA-N	0	0	314.385	2.514	40	50		DFGBRN
Cc1cc2c(cc1/C=C(\C#N)C(=O)NCc1ccccc1)OCO2	ZINC000408979689	267365776	/nfs/dbraw/zinc/36/57/76/267365776.db2.gz	CREAWURRRVDFKQ-LZYBPNLTSA-N	0	0	320.348	2.947	40	50		DFGBRN
CCCN1c2ccccc2/C(=N\NC(=O)c2cccc(C)c2)C1=O	ZINC000006879396	398356485	/nfs/dbraw/zinc/35/64/85/398356485.db2.gz	STRYYAXRZHNJSB-LVZFUZTISA-N	0	0	321.380	2.886	40	50		DFGBRN
C/C(CC(C)(C)c1ccccc1)=N\NC(=O)CC1(C)OCCO1	ZINC000006295495	398354586	/nfs/dbraw/zinc/35/45/86/398354586.db2.gz	ZCTOBHJQWSRDNJ-XMHGGMMESA-N	0	0	318.417	3.000	40	50		DFGBRN
CC[C@@H](C)n1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cn1	ZINC000253406342	269674542	/nfs/dbraw/zinc/67/45/42/269674542.db2.gz	UKNPEHUTHCUOOO-BMIGLBTASA-N	0	0	312.373	2.669	40	50		DFGBRN
CC[C@@H](C)n1cc(/C=C(/C#N)C(=O)NC(N)=O)c2ccccc21	ZINC000409228121	269674569	/nfs/dbraw/zinc/67/45/69/269674569.db2.gz	UIKAWXGFEZXBMT-HQQGHWSLSA-N	0	0	310.357	2.714	40	50		DFGBRN
CC[C@@H](C)NC(=O)/C(C#N)=C/c1cc(Br)ccc1O	ZINC000408796516	266360727	/nfs/dbraw/zinc/36/07/27/266360727.db2.gz	AKHLJOLZRQDGNZ-VKRGWIQLSA-N	0	0	323.190	2.976	40	50		DFGBRN
CCN1c2ccccc2/C(=N\NC(=O)Nc2ccccc2)C1=O	ZINC000006953723	398357283	/nfs/dbraw/zinc/35/72/83/398357283.db2.gz	LQRVVKKTVZVGJP-XDJHFCHBSA-N	0	0	308.341	2.579	40	50		DFGBRN
COc1ccc(/C(C)=N/NC(=O)c2ccccc2)cc1[N+](=O)[O-]	ZINC000005621175	398352728	/nfs/dbraw/zinc/35/27/28/398352728.db2.gz	RGWXJCNIUYDDDX-GZTJUZNOSA-N	0	0	313.313	2.757	40	50		DFGBRN
COc1ccc(/C=N/NC(=O)[C@@H](C#N)c2ccccc2)cc1C	ZINC000008336389	398372454	/nfs/dbraw/zinc/37/24/54/398372454.db2.gz	SLKHGRYXHWRCQW-DORSJAEJSA-N	0	0	307.353	2.761	40	50		DFGBRN
CCn1cc(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c2ccccc21	ZINC000006568610	263989152	/nfs/dbraw/zinc/98/91/52/263989152.db2.gz	JHMONLVQSLIUQP-DKGMDFAASA-N	0	0	323.396	2.863	40	50		DFGBRN
COc1ccc([C@@H]2[C@@H]3CCCC3=C(C#N)C(=N)C2(C#N)C#N)cc1	ZINC000000042422	264003363	/nfs/dbraw/zinc/00/33/63/264003363.db2.gz	WCHAKJWMMRWZLX-NVXWUHKLSA-N	0	0	316.364	2.899	40	50		DFGBRN
N#C/C(=C/c1ccccc1[N+](=O)[O-])C(=O)NCCc1ccccc1	ZINC000040889420	264016301	/nfs/dbraw/zinc/01/63/01/264016301.db2.gz	VIFOTWBADHELRQ-VBKFSLOCSA-N	0	0	321.336	2.861	40	50		DFGBRN
N#C/C(=C\[C@H]1CC[C@H]2OCO[C@@H]2C1)C1CCC([N+](=O)[O-])CC1	ZINC000005328166	264016746	/nfs/dbraw/zinc/01/67/46/264016746.db2.gz	XYMAGFLDLDRDMP-YJGLUABNSA-N	0	0	306.362	2.813	40	50		DFGBRN
CCOC(=O)C(C#N)=CC=C(C(C#N)=C=N)c1ccc(OC)cc1	ZINC000409415809	266239916	/nfs/dbraw/zinc/23/99/16/266239916.db2.gz	STQDXINAFVXASA-FYULHIFVSA-N	0	0	321.336	2.790	40	50		DFGBRN
COc1cc(/C=C(\C#N)c2ccc(C)cc2)ccc1OCC(N)=O	ZINC000000560461	398346136	/nfs/dbraw/zinc/34/61/36/398346136.db2.gz	CDULTGROUZIZBY-CXUHLZMHSA-N	0	0	322.364	2.932	40	50		DFGBRN
COc1ccc(/C=C(\C#N)C(=O)NC2CC2)cc1Br	ZINC000007164063	264000859	/nfs/dbraw/zinc/00/08/59/264000859.db2.gz	OZLZWXRJLNXLGI-UXBLZVDNSA-N	0	0	321.174	2.643	40	50		DFGBRN
N#C/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)Nc1ccccc1O	ZINC000004906024	264016340	/nfs/dbraw/zinc/01/63/40/264016340.db2.gz	BWGMKYDVZHMHBC-WQLSENKSSA-N	0	0	309.281	2.846	40	50		DFGBRN
C=CCn1c(C)c(/C=C(\C#N)C(=O)NCCOC)c2ccccc21	ZINC000408861875	265641739	/nfs/dbraw/zinc/64/17/39/265641739.db2.gz	BMCGFVKRKCGGHJ-NTCAYCPXSA-N	0	0	323.396	2.805	40	50		DFGBRN
CCOc1cc(/C=C(\C#N)C(=O)N[C@@H](C)CC)ccc1OC	ZINC000408803690	266306366	/nfs/dbraw/zinc/30/63/66/266306366.db2.gz	SEJKRYHZAMOGPP-IGVUGNCQSA-N	0	0	302.374	2.916	40	50		DFGBRN
CC[C@H](C)n1cc([C@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cn1	ZINC000253406345	266395470	/nfs/dbraw/zinc/39/54/70/266395470.db2.gz	UKNPEHUTHCUOOO-BONVTDFDSA-N	0	0	312.373	2.669	40	50		DFGBRN
COc1cccc([C@H]2NC(=O)NC(C(C)(C)C)=C2C#N)c1OC	ZINC000409367514	266891747	/nfs/dbraw/zinc/89/17/47/266891747.db2.gz	CSTCIARNUSBOBN-CYBMUJFWSA-N	0	0	315.373	2.881	40	50		DFGBRN
Cc1cc2c(cc1C)CN(CC(=O)N/N=C/c1ccccc1)C2	ZINC000008336800	398372087	/nfs/dbraw/zinc/37/20/87/398372087.db2.gz	SYGDBOKVTBTBAJ-KEBDBYFISA-N	0	0	307.397	2.769	40	50		DFGBRN
N#CC(C#N)=Cc1cc(CSc2nnc(N)s2)cs1	ZINC000008306827	264020549	/nfs/dbraw/zinc/02/05/49/264020549.db2.gz	UTTVCGGENISLOR-UHFFFAOYSA-N	0	0	305.413	2.905	40	50		DFGBRN
N#C/C(=C\c1ccccc1Sc1ccccc1)C(=O)NC(N)=O	ZINC000409228884	267910653	/nfs/dbraw/zinc/91/06/53/267910653.db2.gz	GPYFSTZYQSNLEZ-JLHYYAGUSA-N	0	0	323.377	2.940	40	50		DFGBRN
C[C@H](Oc1ccc(Cl)cc1)C(=O)NN=Cc1cccnc1	ZINC000006182819	398353560	/nfs/dbraw/zinc/35/35/60/398353560.db2.gz	BLRIDBBUDYUETG-NSHDSACASA-N	0	0	303.749	2.653	40	50		DFGBRN
CCOc1ccc(C(=O)N/N=C\c2ccccc2O)cc1OC	ZINC000006355556	398354563	/nfs/dbraw/zinc/35/45/63/398354563.db2.gz	CRAKYKRZEZGYPM-WQRHYEAKSA-N	0	0	314.341	2.563	40	50		DFGBRN
COc1ccc(C=NNC(=O)[C@H](C)Oc2cccc(C)c2)cc1	ZINC000023397257	398424512	/nfs/dbraw/zinc/42/45/12/398424512.db2.gz	TYYPDKUMNWGUSF-AWEZNQCLSA-N	0	0	312.369	2.921	40	50		DFGBRN
COc1cc(/C=C(/C#N)C(=O)NC(C)C)cc(Cl)c1OC	ZINC000211618247	269762663	/nfs/dbraw/zinc/76/26/63/269762663.db2.gz	JSIFFZNGZXAIMK-WZUFQYTHSA-N	0	0	308.765	2.789	40	50		DFGBRN
COc1ccc(CNC(=O)/C(C#N)=C\c2cccc(O)c2)cc1	ZINC000007068649	264002124	/nfs/dbraw/zinc/00/21/24/264002124.db2.gz	XWHCJKHRXCXZHD-DHDCSXOGSA-N	0	0	308.337	2.624	40	50		DFGBRN
N#C/C(=C/c1ccc([N+](=O)[O-])cc1)C(=O)NCCc1ccccc1	ZINC000033362173	264016201	/nfs/dbraw/zinc/01/62/01/264016201.db2.gz	QLOXXULZNHGFCU-VBKFSLOCSA-N	0	0	321.336	2.861	40	50		DFGBRN
CC(C)NC(=O)/C(C#N)=C\c1cc(Br)ccc1O	ZINC000408784961	265855209	/nfs/dbraw/zinc/85/52/09/265855209.db2.gz	DTADFWWFEFXATG-YHYXMXQVSA-N	0	0	309.163	2.586	40	50		DFGBRN
COc1ccc(/C=C(\C#N)C(N)=O)c(Cc2cccc(F)c2)c1	ZINC000408872951	266854087	/nfs/dbraw/zinc/85/40/87/266854087.db2.gz	PUQKBOHUSAKEOQ-OQLLNIDSSA-N	0	0	310.328	2.817	40	50		DFGBRN
COc1cccc(/C=C(\C#N)C(=O)NCc2ccccc2)c1O	ZINC000408746227	266879312	/nfs/dbraw/zinc/87/93/12/266879312.db2.gz	CQSSQSDNUGAETF-XNTDXEJSSA-N	0	0	308.337	2.624	40	50		DFGBRN
COc1ccc2c3c1O[C@@H]1[C@H](Cl)C=C[C@@H]4[C@H](C2)[N@@H+](C)CC[C@@]314	ZINC000004972552	560200260	/nfs/dbraw/zinc/20/02/60/560200260.db2.gz	CVLHOXTTXWEUCL-QQCQHEPOSA-N	0	0	317.816	2.748	40	50	biogenic,in-vitro	DFGBRN
COc1cc(/C=N/NC(=O)c2ccc(C)cc2)ccc1OCC#N	ZINC000008043455	398368838	/nfs/dbraw/zinc/36/88/38/398368838.db2.gz	NBNSWODCQPJDRA-UDWIEESQSA-N	0	0	323.352	2.670	40	50		DFGBRN
CN1c2ccccc2/C(=C(\C#N)C(=O)Nc2ccccc2)C1=O	ZINC000059145903	263992109	/nfs/dbraw/zinc/99/21/09/263992109.db2.gz	LFQULVVBBSJQCH-PEZBUJJGSA-N	0	0	303.321	2.579	40	50		DFGBRN
COc1cc(/C=C(\C#N)C(=O)NC2CC2)ccc1OCC(C)C	ZINC000006827239	263998010	/nfs/dbraw/zinc/99/80/10/263998010.db2.gz	FHBDOAHQYSCUIP-RIYZIHGNSA-N	0	0	314.385	2.916	40	50		DFGBRN
COc1cccc(NC(=O)/C(C#N)=C/c2ccc(OC)c(O)c2)c1	ZINC000028355898	264003706	/nfs/dbraw/zinc/00/37/06/264003706.db2.gz	WCLGZFBAXUZGEB-MDWZMJQESA-N	0	0	324.336	2.955	40	50		DFGBRN
C[C@H](Oc1ccc(C#N)cc1)C(=O)N/N=C/c1cccc(F)c1	ZINC000008499754	264005369	/nfs/dbraw/zinc/00/53/69/264005369.db2.gz	PEKCSSBOFRGIQY-DQAKUKQTSA-N	0	0	311.316	2.615	40	50		DFGBRN
N#C/C(=C/c1ccccc1O)C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000016448902	264015497	/nfs/dbraw/zinc/01/54/97/264015497.db2.gz	VDEGTMRIPXMDKE-WQLSENKSSA-N	0	0	309.281	2.846	40	50		DFGBRN
N#CC(C#N)=Cc1ccc(-c2cnc(N3CCOCC3)s2)o1	ZINC000016430417	264020002	/nfs/dbraw/zinc/02/00/02/264020002.db2.gz	RTAAMMHJXSPRCL-UHFFFAOYSA-N	0	0	312.354	2.670	40	50		DFGBRN
N#CC1=C(N)OC2=C(C(=O)OC2)[C@H]1c1ccc(Cl)cc1Cl	ZINC000005943881	264021649	/nfs/dbraw/zinc/02/16/49/264021649.db2.gz	MOHLQGXIDNMFEV-NSHDSACASA-N	0	0	323.135	2.612	40	50		DFGBRN
CCOc1cc(/C=C(\C#N)C(N)=O)cc(Cl)c1OC(C)C	ZINC000408881219	266305716	/nfs/dbraw/zinc/30/57/16/266305716.db2.gz	KHHJXJSXEQUCKE-VZUCSPMQSA-N	0	0	308.765	2.918	40	50		DFGBRN
CCOc1ccc(/C=N/NC(=O)c2ccc(C#N)cc2F)cc1	ZINC000408967645	266324112	/nfs/dbraw/zinc/32/41/12/266324112.db2.gz	RJNBQURSEFWPRZ-RGVLZGJSSA-N	0	0	311.316	2.860	40	50		DFGBRN
C#CCn1cc(/C=N/NC(=O)c2ccc(C)o2)c2ccccc21	ZINC000000583092	398346325	/nfs/dbraw/zinc/34/63/25/398346325.db2.gz	QMCUAONKTUXXNP-YBFXNURJSA-N	0	0	305.337	2.940	40	50		DFGBRN
CCOc1cc(/C=N/NC(=O)[C@H](C#N)c2ccccc2)ccc1O	ZINC000006960069	398356997	/nfs/dbraw/zinc/35/69/97/398356997.db2.gz	FCRQQNAVKQSXCD-RVZJCZPVSA-N	0	0	323.352	2.548	40	50		DFGBRN
COc1ccc(NC(=O)/C(C#N)=C\c2ccc([N+](=O)[O-])o2)cc1	ZINC000408744689	269785087	/nfs/dbraw/zinc/78/50/87/269785087.db2.gz	GMSRSIWPLWKQND-NTMALXAHSA-N	0	0	313.269	2.742	40	50		DFGBRN
N#CC1=C(N)OC2=C(C(=O)OC2)[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000005943978	264021434	/nfs/dbraw/zinc/02/14/34/264021434.db2.gz	BSWWEXSKXCBQKO-LLVKDONJSA-N	0	0	323.135	2.612	40	50		DFGBRN
COc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccccc1)OCO2	ZINC000409066913	266848229	/nfs/dbraw/zinc/84/82/29/266848229.db2.gz	DGLQISJDXRVDCN-NTUHNPAUSA-N	0	0	322.320	2.970	40	50		DFGBRN
CCOc1cc(C(=O)N/N=C\c2ccccc2O)ccc1OC	ZINC000006355014	398354545	/nfs/dbraw/zinc/35/45/45/398354545.db2.gz	OZHZUIQUYXTLDQ-WQRHYEAKSA-N	0	0	314.341	2.563	40	50		DFGBRN
C[C@@H](Cl)C(=O)NCCC(=O)Nc1ccc2ccccc2c1	ZINC000015423144	398395544	/nfs/dbraw/zinc/39/55/44/398395544.db2.gz	TUYNMBNGLSLBGB-LLVKDONJSA-N	0	0	304.777	2.912	40	50		DFGBRN
Cc1c(C#N)c(N)sc1C(=O)NN=Cc1c[nH]c2ccccc12	ZINC000408730358	269902781	/nfs/dbraw/zinc/90/27/81/269902781.db2.gz	QATDSAARDARDFN-UHFFFAOYSA-N	0	0	323.381	2.756	40	50		DFGBRN
Cc1cc(C)n(C(=O)/C(C#N)=C/c2ccccc2OCC#N)n1	ZINC000408818417	269912027	/nfs/dbraw/zinc/91/20/27/269912027.db2.gz	OBYSYPJFFPNBBE-XNTDXEJSSA-N	0	0	306.325	2.650	40	50		DFGBRN
C=CCOc1c(Cl)cc(/C=C(/C#N)C(=O)N(C)C)cc1OC	ZINC000059334308	263970720	/nfs/dbraw/zinc/97/07/20/263970720.db2.gz	MZWBFVSYVICKOU-GHXNOFRVSA-N	0	0	320.776	2.909	40	50		DFGBRN
N#C/C(=C/c1cccc(O)c1)C(=O)Nc1cccc([N+](=O)[O-])c1	ZINC000059133143	264016220	/nfs/dbraw/zinc/01/62/20/264016220.db2.gz	UBKVMFGGUADZHB-GHXNOFRVSA-N	0	0	309.281	2.846	40	50		DFGBRN
N#CC(=NNc1ccc(Cl)cc1)C(=O)NN=C1CCCC1	ZINC000005569743	264019614	/nfs/dbraw/zinc/01/96/14/264019614.db2.gz	BAKHRTMHCDSCBB-UYRXBGFRSA-N	0	0	303.753	2.678	40	50		DFGBRN
N#CC1=C2CCCC[C@@H]2[C@@H](c2ccccc2O)C(C#N)(C#N)C1=N	ZINC000035185223	264020258	/nfs/dbraw/zinc/02/02/58/264020258.db2.gz	HRCPXAXVIQIBQS-GUYCJALGSA-N	0	0	316.364	2.986	40	50		DFGBRN
CC[C@@H](C)NC(=O)/C(C#N)=C/c1cc(OC)c(OC)c(OC)c1	ZINC000408800499	266360623	/nfs/dbraw/zinc/36/06/23/266360623.db2.gz	NAVCGDIOKKQAIU-ZTFCMROMSA-N	0	0	318.373	2.534	40	50		DFGBRN
C/C(=N\NC(=O)c1ccc(C)cc1)c1ccc2c(c1)OCCO2	ZINC000006683609	398356422	/nfs/dbraw/zinc/35/64/22/398356422.db2.gz	ANOYYSNKUJRIAY-CPNJWEJPSA-N	0	0	310.353	2.920	40	50		DFGBRN
COc1ccc(OC)c([C@@H]2NC(=O)NC(C(C)(C)C)=C2C#N)c1	ZINC000409367678	269787992	/nfs/dbraw/zinc/78/79/92/269787992.db2.gz	DHRPYRRXCLJKER-AWEZNQCLSA-N	0	0	315.373	2.881	40	50		DFGBRN
CS/C(Br)=C(\C#N)C(=O)NCc1ccccc1	ZINC000016248574	264004571	/nfs/dbraw/zinc/00/45/71/264004571.db2.gz	PBVXHSDPLWWNTD-ZHACJKMWSA-N	0	0	311.204	2.796	40	50		DFGBRN
COc1ccc(OC)c(/C=C(/C#N)C(=O)NCc2ccccc2)c1	ZINC000040889235	264002004	/nfs/dbraw/zinc/00/20/04/264002004.db2.gz	HENBQCGWARXVEO-YBEGLDIGSA-N	0	0	322.364	2.927	40	50		DFGBRN
COc1ccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)OCO3)cc1	ZINC000000048011	264002153	/nfs/dbraw/zinc/00/21/53/264002153.db2.gz	YRVHVOYNUQWILQ-MDWZMJQESA-N	0	0	322.320	2.970	40	50		DFGBRN
COc1ccc([C@H]2[C@H]3CCCC3=C(C#N)C(=N)C2(C#N)C#N)cc1	ZINC000000042423	264002771	/nfs/dbraw/zinc/00/27/71/264002771.db2.gz	WCHAKJWMMRWZLX-RDJZCZTQSA-N	0	0	316.364	2.899	40	50		DFGBRN
Cc1cccc(C(=O)Oc2ccc(/C=C(\C#N)C(N)=O)cc2)c1	ZINC000005815252	264010800	/nfs/dbraw/zinc/01/08/00/264010800.db2.gz	MZFSIFWDWDBZOH-XNTDXEJSSA-N	0	0	306.321	2.607	40	50		DFGBRN
N#C/C(=C/[C@@H]1CC[C@H]2OCO[C@@H]2C1)C1CCC([N+](=O)[O-])CC1	ZINC000008642167	264014764	/nfs/dbraw/zinc/01/47/64/264014764.db2.gz	XYMAGFLDLDRDMP-QQVXOCDASA-N	0	0	306.362	2.813	40	50		DFGBRN
N#CC(C#N)=C1c2ccccc2N(CN2CCCCCC2)C1=O	ZINC000059488430	264020694	/nfs/dbraw/zinc/02/06/94/264020694.db2.gz	MMMKOHAKJLTTEM-UHFFFAOYSA-N	0	0	306.369	2.667	40	50		DFGBRN
COc1cc(/C=C(\C#N)C(N)=O)ccc1Cc1cccc(F)c1	ZINC000408874717	266781301	/nfs/dbraw/zinc/78/13/01/266781301.db2.gz	FRUYQBLHXKNLOO-OVCLIPMQSA-N	0	0	310.328	2.817	40	50		DFGBRN
Cc1cc2c(cc1/C=C(\C#N)C(=O)NCc1ccco1)OCO2	ZINC000408992138	267365787	/nfs/dbraw/zinc/36/57/87/267365787.db2.gz	ZUFNSWUCHXJOMN-AWNIVKPZSA-N	0	0	310.309	2.540	40	50		DFGBRN
COc1ccc2c3c1O[C@@H]1[C@H](Cl)C=C[C@H]4[C@@H](C2)[N@@H+](C)CC[C@]314	ZINC000201160979	560036392	/nfs/dbraw/zinc/03/63/92/560036392.db2.gz	CVLHOXTTXWEUCL-QDQNSEEQSA-N	0	0	317.816	2.748	40	50	biogenic,in-vitro	DFGBRN
CC[C@@H](C)n1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cn1	ZINC000253406358	269674702	/nfs/dbraw/zinc/67/47/02/269674702.db2.gz	UKNPEHUTHCUOOO-MEBBXXQBSA-N	0	0	312.373	2.669	40	50		DFGBRN
COc1ccc(NC(=O)/C(C#N)=C2/c3ccccc3NC2=O)cc1	ZINC000408744955	269785305	/nfs/dbraw/zinc/78/53/05/269785305.db2.gz	ISHMRIQKJMQYET-PEZBUJJGSA-N	0	0	319.320	2.563	40	50		DFGBRN
COc1ccc([C@H]2[C@@H]3CCCC3=C(C#N)C(=N)C2(C#N)C#N)cc1	ZINC000000042421	264002652	/nfs/dbraw/zinc/00/26/52/264002652.db2.gz	WCHAKJWMMRWZLX-WBVHZDCISA-N	0	0	316.364	2.899	40	50		DFGBRN
COc1cccc(NC(=O)/C(C#N)=C/c2ccc(O)c(OC)c2)c1	ZINC000016409797	264003671	/nfs/dbraw/zinc/00/36/71/264003671.db2.gz	RPEXMDYKAZCALD-MDWZMJQESA-N	0	0	324.336	2.955	40	50		DFGBRN
COc1cccc(/C=C(\C#N)C(=O)NCc2ccco2)c1OC	ZINC000057395734	264004218	/nfs/dbraw/zinc/00/42/18/264004218.db2.gz	BSYLCLMOTPGCIJ-UKTHLTGXSA-N	0	0	312.325	2.520	40	50		DFGBRN
Cc1c(C#N)c(N)sc1C(=O)NN=Cc1ccccc1Cl	ZINC000408730109	269902796	/nfs/dbraw/zinc/90/27/96/269902796.db2.gz	NHZOVYLJIACVCH-UHFFFAOYSA-N	0	0	318.789	2.928	40	50		DFGBRN
CCOC(=O)/C(C#N)=C1/S[C@H](C)C(=O)N1c1ccc(C)cc1	ZINC000015056991	263981966	/nfs/dbraw/zinc/98/19/66/263981966.db2.gz	XPCHGOBERLLDPV-QORHXFOUSA-N	0	0	316.382	2.762	40	50		DFGBRN
Cc1ccc(NC=C2C(=O)N(C)C(=O)C(C#N)=C2C)cc1Cl	ZINC000002741892	264009679	/nfs/dbraw/zinc/00/96/79/264009679.db2.gz	ZTPCKUWPGSHXMF-JYRVWZFOSA-N	0	0	315.760	2.783	40	50		DFGBRN
N#C/C(=C/c1ccc(C(F)(F)F)cc1)C(=O)NC[C@H]1CCCO1	ZINC000013471329	264015528	/nfs/dbraw/zinc/01/55/28/264015528.db2.gz	GCEHAGRESJNFQR-ICDLMJIXSA-N	0	0	324.302	2.908	40	50		DFGBRN
N#C/C(=C\c1ccccc1)C(=O)NCc1ccc2c(c1)OCO2	ZINC000006258926	264019276	/nfs/dbraw/zinc/01/92/76/264019276.db2.gz	XLQNGJAVSFZAQW-OVCLIPMQSA-N	0	0	306.321	2.639	40	50		DFGBRN
N#C/C(=C\c1ccccc1F)C(=O)NCc1ccc2c(c1)OCO2	ZINC000059133205	264019565	/nfs/dbraw/zinc/01/95/65/264019565.db2.gz	KTUWOELWUFKCJY-RIYZIHGNSA-N	0	0	324.311	2.778	40	50		DFGBRN
C#CCOc1c(C=C(C#N)C#N)cc(Br)cc1OC	ZINC000408817335	269999665	/nfs/dbraw/zinc/99/96/65/269999665.db2.gz	WBZQFZOZDJPHRX-UHFFFAOYSA-N	0	0	317.142	2.900	40	50		DFGBRN
COc1ccc(/C=C(\C#N)C(N)=O)c(OCc2cccc(C)c2)c1	ZINC000408866322	266854090	/nfs/dbraw/zinc/85/40/90/266854090.db2.gz	DZGUPVNMMILGOY-CXUHLZMHSA-N	0	0	322.364	2.975	40	50		DFGBRN
NC(=O)N/N=C/c1ccc(-c2ccc(Cl)c([N+](=O)[O-])c2)o1	ZINC000003153885	398347715	/nfs/dbraw/zinc/34/77/15/398347715.db2.gz	NZRITTUADSAXNN-GIDUJCDVSA-N	0	0	308.681	2.510	40	50		DFGBRN
O=C(N/N=C/c1ccc(N2CCCCC2)o1)c1ccccc1O	ZINC000060684641	399142566	/nfs/dbraw/zinc/14/25/66/399142566.db2.gz	NKUPNWZORWRVDO-LDADJPATSA-N	0	0	313.357	2.739	40	50		DFGBRN
COc1ccc([C@H]2NC(=O)NC(C(C)(C)C)=C2C#N)cc1OC	ZINC000409370710	269790886	/nfs/dbraw/zinc/79/08/86/269790886.db2.gz	DKLVMXLJYILTCW-CQSZACIVSA-N	0	0	315.373	2.881	40	50		DFGBRN
COc1ccc(CNC(=O)/C(C#N)=C/c2ccco2)c(OC)c1	ZINC000045363315	264002382	/nfs/dbraw/zinc/00/23/82/264002382.db2.gz	ZWYYCLHIHKYGAT-MDWZMJQESA-N	0	0	312.325	2.520	40	50		DFGBRN
N#CC1=C(N)OC2=C(C(=O)OC2)[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000005943979	264021601	/nfs/dbraw/zinc/02/16/01/264021601.db2.gz	BSWWEXSKXCBQKO-NSHDSACASA-N	0	0	323.135	2.612	40	50		DFGBRN
CCOC(=O)/C(C#N)=C/c1cc([N+](=O)[O-])ccc1N(CC)CC	ZINC000408996888	266253136	/nfs/dbraw/zinc/25/31/36/266253136.db2.gz	KIOVRTMFUMLQBO-UKTHLTGXSA-N	0	0	317.345	2.911	40	50		DFGBRN
CCc1nnc(NC=C(C=O)c2nc3ccccc3o2)s1	ZINC000005248011	276706892	/nfs/dbraw/zinc/70/68/92/276706892.db2.gz	RUMIKRUPXRRESE-VQHVLOKHSA-N	0	0	300.343	2.894	40	50		DFGBRN
COc1ccc(/C=N/NC(=O)Cc2ccc(C)cc2)cc1OC	ZINC000000516812	398346382	/nfs/dbraw/zinc/34/63/82/398346382.db2.gz	HMZSSSMXUJJXRO-XDHOZWIPSA-N	0	0	312.369	2.705	40	50		DFGBRN
O=C(N/N=C/c1ccc(Br)o1)c1ccccc1F	ZINC000005867140	398353410	/nfs/dbraw/zinc/35/34/10/398353410.db2.gz	MFSSVWDCLOQJSD-VIZOYTHASA-N	0	0	311.110	2.945	40	50		DFGBRN
CCc1ccc(/C=N/NC(=O)c2cc(OC)cc(OC)c2)o1	ZINC000008811090	398374310	/nfs/dbraw/zinc/37/43/10/398374310.db2.gz	OKEXEDZGZUVKAI-LICLKQGHSA-N	0	0	302.330	2.623	40	50		DFGBRN
O=C(CSCc1ccc([N+](=O)[O-])cc1)NN=C1CCCC1	ZINC000020248872	398409646	/nfs/dbraw/zinc/40/96/46/398409646.db2.gz	GICIRJWXKKIJPM-UHFFFAOYSA-N	0	0	307.375	2.874	40	50		DFGBRN
N#C/C(=C/c1cccc([N+](=O)[O-])c1)C(=O)NCCc1ccccc1	ZINC000040889419	264015780	/nfs/dbraw/zinc/01/57/80/264015780.db2.gz	OGQYWTCFKTYBPU-WJDWOHSUSA-N	0	0	321.336	2.861	40	50		DFGBRN
N#C/C(=C\c1cc([N+](=O)[O-])ccc1Cl)C(=O)N1CCCC1	ZINC000016438144	264017027	/nfs/dbraw/zinc/01/70/27/264017027.db2.gz	GUSVGTHSXKLZNO-YRNVUSSQSA-N	0	0	305.721	2.778	40	50		DFGBRN
N#CC(C#N)=Cc1cccc(OS(=O)(=O)c2ccccc2)c1	ZINC000059399058	264020770	/nfs/dbraw/zinc/02/07/70/264020770.db2.gz	SLXCCYWYWGXNKK-UHFFFAOYSA-N	0	0	310.334	2.885	40	50		DFGBRN
N#Cc1ccc(/C=N/NC(=O)c2ccc(N3CCCC3)cc2)cc1	ZINC000007385448	398362731	/nfs/dbraw/zinc/36/27/31/398362731.db2.gz	SXGSPNSXFMJOOC-KGENOOAVSA-N	0	0	318.380	2.922	40	50		DFGBRN
CC/C(=N\NC(=O)c1cc(OC)cc(OC)c1)c1ccco1	ZINC000008811236	398373976	/nfs/dbraw/zinc/37/39/76/398373976.db2.gz	MDOCEMRYLAZDHU-SAPNQHFASA-N	0	0	302.330	2.841	40	50		DFGBRN
COc1ccc(OC)c(/C=C(\C#N)C(=O)n2nc(C)cc2C)c1	ZINC000408979488	269786649	/nfs/dbraw/zinc/78/66/49/269786649.db2.gz	RBQWHHYJQCJELO-RIYZIHGNSA-N	0	0	311.341	2.765	40	50		DFGBRN
N#CC1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cnn(C2CCCC2)c1	ZINC000253400188	269944877	/nfs/dbraw/zinc/94/48/77/269944877.db2.gz	KWOIUSZMRNNGPW-INIZCTEOSA-N	0	0	324.384	2.813	40	50		DFGBRN
CC1=C(C(=O)OC(C)C)[C@H](c2cccc(F)c2)C(C#N)=C(N)O1	ZINC000004476296	263974774	/nfs/dbraw/zinc/97/47/74/263974774.db2.gz	RKDQKTQCSYXXRI-OAHLLOKOSA-N	0	0	316.332	2.859	40	50		DFGBRN
COC(=O)/C(C#N)=C/c1cccc(OC(=O)CCCCl)c1	ZINC000001791047	263992787	/nfs/dbraw/zinc/99/27/87/263992787.db2.gz	WTDQQFXLBUKKEY-XYOKQWHBSA-N	0	0	307.733	2.691	40	50		DFGBRN
COc1ccc(/C=C(\C#N)C(=O)Nc2ccco2)cc1[N+](=O)[O-]	ZINC000006182330	264000618	/nfs/dbraw/zinc/00/06/18/264000618.db2.gz	YGKOSIAOIVGRDY-YRNVUSSQSA-N	0	0	313.269	2.742	40	50		DFGBRN
COc1ccc([C@H]2c3c(O)cccc3OC(N)=C2C#N)c(OC)c1	ZINC000000042512	264002481	/nfs/dbraw/zinc/00/24/81/264002481.db2.gz	SKJFSGSUJLWYRQ-MRXNPFEDSA-N	0	0	324.336	2.628	40	50		DFGBRN
COc1ccc(OC)c(/C=C(/C#N)C(=O)NCc2ccco2)c1	ZINC000040889321	264002582	/nfs/dbraw/zinc/00/25/82/264002582.db2.gz	DIAIIQHIQPPDHM-JYRVWZFOSA-N	0	0	312.325	2.520	40	50		DFGBRN
CS(=O)(=O)c1ccc(C(=C(C#N)C#N)c2ccccc2)cc1	ZINC000026897248	264004563	/nfs/dbraw/zinc/00/45/63/264004563.db2.gz	XNVZSRKLUTXJAQ-UHFFFAOYSA-N	0	0	308.362	2.939	40	50		DFGBRN
N#C/C(=C/[C@H]1CC[C@H]2OCO[C@@H]2C1)C1CCC([N+](=O)[O-])CC1	ZINC000008642168	264015007	/nfs/dbraw/zinc/01/50/07/264015007.db2.gz	XYMAGFLDLDRDMP-AKELKRHSSA-N	0	0	306.362	2.813	40	50		DFGBRN
CCOc1cc(/C=C(\C#N)C(=O)n2nc(C)cc2C)ccc1O	ZINC000408976865	266305936	/nfs/dbraw/zinc/30/59/36/266305936.db2.gz	GVUVVCIFDHIBNQ-RIYZIHGNSA-N	0	0	311.341	2.852	40	50		DFGBRN
COc1ccc(Br)cc1C(=O)N/N=C/c1ccc[nH]1	ZINC000008812671	398373724	/nfs/dbraw/zinc/37/37/24/398373724.db2.gz	PBKUEAMTMODHOW-LZYBPNLTSA-N	0	0	322.162	2.550	40	50		DFGBRN
Cc1cc(/C=C(/C#N)C(=O)N(C)C)c(C)n1-c1ccc(O)cc1	ZINC000059334464	264007309	/nfs/dbraw/zinc/00/73/09/264007309.db2.gz	AETGTXWESXROGO-GDNBJRDFSA-N	0	0	309.369	2.795	40	50		DFGBRN
Cc1ccc([C@H]2NN(c3nc(C)cc(C)n3)C(=O)C2C#N)cc1	ZINC000014162629	264011460	/nfs/dbraw/zinc/01/14/60/264011460.db2.gz	SFMGPDWMHAMSFL-OAHLLOKOSA-N	0	0	307.357	2.761	40	50		DFGBRN
CC(=O)/C(C#N)=C1\NC(=O)[C@@H](Cc2ccc(C)c(Cl)c2)S1	ZINC000084460039	264899144	/nfs/dbraw/zinc/89/91/44/264899144.db2.gz	STOJBCRSBMZIEX-WDGDVPDHSA-N	0	0	320.801	2.747	40	50		DFGBRN
CCOC(=O)C(C#N)=CC=C(C(C#N)=C=N)c1ccc(OC)cc1	ZINC000409415810	266239928	/nfs/dbraw/zinc/23/99/28/266239928.db2.gz	STQDXINAFVXASA-LBOIKMCRSA-N	0	0	321.336	2.790	40	50		DFGBRN
N#C/C(=C/c1ccc(-c2ccc(Cl)cc2)o1)C(=O)NC(N)=O	ZINC000409222797	267875249	/nfs/dbraw/zinc/87/52/49/267875249.db2.gz	XMGHBMOMMBLWEK-YFHOEESVSA-N	0	0	315.716	2.702	40	50		DFGBRN
N#Cc1ccc(-c2ccc(/C=N/NC(=O)c3cccnc3)o2)cc1	ZINC000409022622	268027726	/nfs/dbraw/zinc/02/77/26/268027726.db2.gz	DBLNPSGLDDKINB-CIAFOILYSA-N	0	0	316.320	2.977	40	50		DFGBRN
C/C(=N\NC(=O)Cc1ccccc1)c1ccc2c(c1)OCCO2	ZINC000005288667	398350363	/nfs/dbraw/zinc/35/03/63/398350363.db2.gz	IINOBEYTSYHJRK-CPNJWEJPSA-N	0	0	310.353	2.541	40	50		DFGBRN
COc1ccc(/C(C)=N/NC(=O)[C@@H](OC)c2ccccc2)cc1	ZINC000020248476	398409286	/nfs/dbraw/zinc/40/92/86/398409286.db2.gz	VBEDXFCSCPDYGH-AMRJIULGSA-N	0	0	312.369	2.923	40	50		DFGBRN
COc1ccc(C=NNC(=O)[C@@H](C)Oc2cccc(C)c2)cc1	ZINC000023397254	398423956	/nfs/dbraw/zinc/42/39/56/398423956.db2.gz	TYYPDKUMNWGUSF-CQSZACIVSA-N	0	0	312.369	2.921	40	50		DFGBRN
N#C/C(=C\c1ccc(O)c(O)c1)C(=O)OCCc1cccs1	ZINC000000012514	263615587	/nfs/dbraw/zinc/61/55/87/263615587.db2.gz	KCGLTUBCAGZLHP-XYOKQWHBSA-N	0	0	315.350	2.852	40	50	in-vitro	DFGBRN
C=CCc1cc(/C=C(/C#N)C(=O)N(C)C)cc(OC)c1OCC	ZINC000059334846	263970700	/nfs/dbraw/zinc/97/07/00/263970700.db2.gz	BZELIGVJEBVOMH-GDNBJRDFSA-N	0	0	314.385	2.818	40	50		DFGBRN
C[C@H](NC(=O)/C(C#N)=C\c1ccc(O)c(O)c1)c1ccccc1	ZINC000003871435	264006293	/nfs/dbraw/zinc/00/62/93/264006293.db2.gz	UMGQVUWXNOJOSJ-ZENNRRHLSA-N	0	0	308.337	2.882	40	50		DFGBRN
Cc1cccc2cc(/C=C(\C#N)C(N)=O)c(N3CCCCC3)nc12	ZINC000035147595	264012416	/nfs/dbraw/zinc/01/24/16/264012416.db2.gz	SOLAMTZTGCIGLW-LFIBNONCSA-N	0	0	320.396	2.926	40	50		DFGBRN
N#C/C(=C\[C@@H]1CC[C@H]2OCO[C@@H]2C1)C1CCC([N+](=O)[O-])CC1	ZINC000005328164	264017008	/nfs/dbraw/zinc/01/70/08/264017008.db2.gz	XYMAGFLDLDRDMP-NIPBHORESA-N	0	0	306.362	2.813	40	50		DFGBRN
N#CC1=C2CCCC[C@H]2[C@@H](c2ccccc2O)C(C#N)(C#N)C1=N	ZINC000035185219	264020753	/nfs/dbraw/zinc/02/07/53/264020753.db2.gz	HRCPXAXVIQIBQS-DYVFJYSZSA-N	0	0	316.364	2.986	40	50		DFGBRN
COC(=O)c1ccc([C@H]2c3ccccc3OC(N)=C2C#N)cc1	ZINC000408946371	269999605	/nfs/dbraw/zinc/99/96/05/269999605.db2.gz	MNAFRQVLBMTDDE-INIZCTEOSA-N	0	0	306.321	2.691	40	50		DFGBRN
CC(C)OC(=O)C(C#N)=CNc1ccc(Br)cn1	ZINC000101645833	264900985	/nfs/dbraw/zinc/90/09/85/264900985.db2.gz	IVFBVOXXLOGJGY-RMKNXTFCSA-N	0	0	310.151	2.615	40	50		DFGBRN
CCCN1c2ccccc2/C(=N\NC(=O)Nc2ccccc2)C1=O	ZINC000006879390	398356195	/nfs/dbraw/zinc/35/61/95/398356195.db2.gz	XLIMGSBILMLJSN-CAPFRKAQSA-N	0	0	322.368	2.969	40	50		DFGBRN
CCOc1cc(/C=N/NC(=O)[C@@H](C#N)c2ccccc2)ccc1O	ZINC000006960053	398357110	/nfs/dbraw/zinc/35/71/10/398357110.db2.gz	FCRQQNAVKQSXCD-SLDJAQPHSA-N	0	0	323.352	2.548	40	50		DFGBRN
COc1ccc(/C=C(\C#N)C(=O)NCc2ccco2)c(OC)c1	ZINC000028355940	264000570	/nfs/dbraw/zinc/00/05/70/264000570.db2.gz	MYRRLLGDLMEJGT-MDWZMJQESA-N	0	0	312.325	2.520	40	50		DFGBRN
COc1cccc(/C=C(/C#N)C(=O)NCc2ccccc2)c1OC	ZINC000035058617	264003817	/nfs/dbraw/zinc/00/38/17/264003817.db2.gz	ZOQXMJVMBXPMSY-WJDWOHSUSA-N	0	0	322.364	2.927	40	50		DFGBRN
C=CCOc1ccc(/C=C(/C#N)C(=O)NC(C)C)cc1OC	ZINC000213933293	265623752	/nfs/dbraw/zinc/62/37/52/265623752.db2.gz	FIAGTGYIWYIFKL-ZROIWOOFSA-N	0	0	300.358	2.692	40	50		DFGBRN
CC[C@@H](C)NC(=O)/C(C#N)=C/c1cc2c(cc1Cl)OCO2	ZINC000408805775	266360009	/nfs/dbraw/zinc/36/00/09/266360009.db2.gz	LLXGVOUHLKBDIG-VMDVGJCFSA-N	0	0	306.749	2.890	40	50		DFGBRN
COc1cccc(/C=N/NC(=O)c2ccccn2)c1OC(C)C	ZINC000007893126	398367203	/nfs/dbraw/zinc/36/72/03/398367203.db2.gz	UTZJPIOZQJMYKN-YBFXNURJSA-N	0	0	313.357	2.641	40	50		DFGBRN
CC(C)(C)NC(=S)NNC(=O)c1cccc2ccccc21	ZINC000014894722	398391949	/nfs/dbraw/zinc/39/19/49/398391949.db2.gz	XOVYCTFLABJGET-UHFFFAOYSA-N	0	0	301.415	2.747	40	50		DFGBRN
CC(C)(C)c1[nH]nc2c1[C@H](c1ccsc1)C(C#N)=C(N)O2	ZINC000013151290	263971638	/nfs/dbraw/zinc/97/16/38/263971638.db2.gz	NSBXVNGFYPNCIY-SNVBAGLBSA-N	0	0	300.387	2.987	40	50		DFGBRN
CC1=C(C#N)[C@@H](C(=O)Nc2cccc(C(F)(F)F)c2)CC(=O)N1	ZINC000014165603	263974849	/nfs/dbraw/zinc/97/48/49/263974849.db2.gz	YYDSZULXVQHQBZ-NSHDSACASA-N	0	0	323.274	2.578	40	50		DFGBRN
COc1cc(/C=C(\C#N)C(N)=O)ccc1OCc1cccc(C)c1	ZINC000059133200	263997991	/nfs/dbraw/zinc/99/79/91/263997991.db2.gz	BJAQZSSQPVGOEH-CXUHLZMHSA-N	0	0	322.364	2.975	40	50		DFGBRN
N#CC1=C2CCCC[C@H]2[C@H](c2ccccc2O)C(C#N)(C#N)C1=N	ZINC000035185221	264020342	/nfs/dbraw/zinc/02/03/42/264020342.db2.gz	HRCPXAXVIQIBQS-CXAGYDPISA-N	0	0	316.364	2.986	40	50		DFGBRN
N#CC1=C(N)SC(N)=C(C#N)C1c1ccccc1C(F)(F)F	ZINC000033284684	264022673	/nfs/dbraw/zinc/02/26/73/264022673.db2.gz	IEZFPYLINBWXPK-UHFFFAOYSA-N	0	0	322.315	2.924	40	50		DFGBRN
N#CCC(=O)N/N=C/c1ccc(OCc2ccccc2C#N)cc1	ZINC000059140152	264023323	/nfs/dbraw/zinc/02/33/23/264023323.db2.gz	PPSJCNCHZCQVLI-CIAFOILYSA-N	0	0	318.336	2.501	40	50		DFGBRN
N#CCc1nc(/C(C#N)=C/c2ccc(Cl)cc2)nc(N)c1C#N	ZINC000005394811	264023876	/nfs/dbraw/zinc/02/38/76/264023876.db2.gz	IHJXFXHYJVXKDU-YRNVUSSQSA-N	0	0	320.743	2.714	40	50		DFGBRN
COc1cc(OC)c(OC)cc1/C=C(\C#N)C(=O)OC(C)C	ZINC000006364714	560205605	/nfs/dbraw/zinc/20/56/05/560205605.db2.gz	IZHSYDHRUOUIHA-WUXMJOGZSA-N	0	0	305.330	2.571	40	50	biogenic,in-vitro	DFGBRN
Cn1cc(/C=N/NC(=O)CNc2ccc(F)cc2)c2ccccc21	ZINC000000487150	398346235	/nfs/dbraw/zinc/34/62/35/398346235.db2.gz	JIFZLAYRIDGVFC-UFFVCSGVSA-N	0	0	324.359	2.880	40	50		DFGBRN
CCOc1ccc(Cl)cc1/C=C(/C#N)C(=O)N1CCOCC1	ZINC000409099001	269673395	/nfs/dbraw/zinc/67/33/95/269673395.db2.gz	REOLSFDTRDYFJT-LCYFTJDESA-N	0	0	320.776	2.504	40	50		DFGBRN
COc1ccc([C@@H]2c3c(O)cccc3OC(N)=C2C#N)c(OC)c1	ZINC000000042513	264002925	/nfs/dbraw/zinc/00/29/25/264002925.db2.gz	SKJFSGSUJLWYRQ-INIZCTEOSA-N	0	0	324.336	2.628	40	50		DFGBRN
CCc1ccc([C@@H]2C(C#N)=C(N)N(C)C3=C2C(=O)CCC3)cc1	ZINC000409130119	266443027	/nfs/dbraw/zinc/44/30/27/266443027.db2.gz	KKIZVLFMCYIEHS-QGZVFWFLSA-N	0	0	307.397	2.979	40	50		DFGBRN
C[C@@H](Cl)C(=O)NCCC(=O)Nc1cccc2ccccc21	ZINC000008733115	398374136	/nfs/dbraw/zinc/37/41/36/398374136.db2.gz	JIQNTWOLRKNFIC-LLVKDONJSA-N	0	0	304.777	2.912	40	50		DFGBRN
Cc1ccc(/C=N/NC(=O)c2ccc(F)cc2)cc1[N+](=O)[O-]	ZINC000008812166	398374156	/nfs/dbraw/zinc/37/41/56/398374156.db2.gz	CDOLLJSMPKZMAB-RQZCQDPDSA-N	0	0	301.277	2.806	40	50		DFGBRN
CCOc1ccc(CC(=O)N/N=C/c2cccc(OC)c2)cc1	ZINC000010475954	398378799	/nfs/dbraw/zinc/37/87/99/398378799.db2.gz	RBNCLCBUXYBTJH-CPNJWEJPSA-N	0	0	312.369	2.787	40	50		DFGBRN
O=C(NN=Cc1ccc2c(c1)OCO2)c1ccccc1Cl	ZINC000026531233	398454714	/nfs/dbraw/zinc/45/47/14/398454714.db2.gz	YVIPTYQTDKOHBF-UHFFFAOYSA-N	0	0	302.717	2.833	40	50		DFGBRN
Cc1c(/C=C(\C#N)C(=O)NC[C@@H]2CCCO2)c2ccccc2n1C	ZINC000016249767	269901884	/nfs/dbraw/zinc/90/18/84/269901884.db2.gz	QWCFMYFYGGAJOX-IPJDOKCGSA-N	0	0	323.396	2.689	40	50		DFGBRN
COCCCNC(=O)/C(C#N)=C/c1c(OC)ccc2ccccc21	ZINC000007165270	263994749	/nfs/dbraw/zinc/99/47/49/263994749.db2.gz	HMUVQCRVFZMYSH-NTCAYCPXSA-N	0	0	324.380	2.908	40	50		DFGBRN
COc1ccc(OC)c(/C=C(/C#N)C(=O)NC2CCCC2)c1	ZINC000007065812	264002384	/nfs/dbraw/zinc/00/23/84/264002384.db2.gz	GAWCHLKKGUSUKA-LCYFTJDESA-N	0	0	300.358	2.670	40	50		DFGBRN
Cc1ccc(/C=C(\C#N)C(=O)NCc2ccc3c(c2)OCO3)cc1	ZINC000006029547	264010025	/nfs/dbraw/zinc/01/00/25/264010025.db2.gz	WHBFFLBVDDNKAY-LZYBPNLTSA-N	0	0	320.348	2.947	40	50		DFGBRN
N#CC(=CN1CCNC1=S)C(=O)c1ccc2ccccc2c1	ZINC000008665254	264014759	/nfs/dbraw/zinc/01/47/59/264014759.db2.gz	DOIZNVFBSUQVLL-PTNGSMBKSA-N	0	0	307.378	2.620	40	50	in-vitro	DFGBRN
N#C/C(=C\c1cccc([N+](=O)[O-])c1)C(=O)NCc1cccs1	ZINC000059534282	264017889	/nfs/dbraw/zinc/01/78/89/264017889.db2.gz	ROVOJSSUAUERQW-KPKJPENVSA-N	0	0	313.338	2.880	40	50		DFGBRN
N#CC1=C(N)OC2=C(C(=O)OC2)[C@H]1c1c(Cl)cccc1Cl	ZINC000004854560	264021314	/nfs/dbraw/zinc/02/13/14/264021314.db2.gz	RAGQDBQREMZGIK-SNVBAGLBSA-N	0	0	323.135	2.612	40	50		DFGBRN
N#CC1=C(N)Oc2cc(O)ccc2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000007516640	264022641	/nfs/dbraw/zinc/02/26/41/264022641.db2.gz	CPLIQGQRONMRSE-OAHLLOKOSA-N	0	0	309.281	2.519	40	50		DFGBRN
CC[C@@H](C)NC(=O)/C(C#N)=C/c1cc(Cl)c(O)c(OC)c1	ZINC000408808296	266358827	/nfs/dbraw/zinc/35/88/27/266358827.db2.gz	FLTRZVQIKQTQGI-JTTRITNRSA-N	0	0	308.765	2.876	40	50		DFGBRN
N#C/C(=C\c1cc(F)c(F)c(Cl)c1F)C(=O)NC1CC1	ZINC000255190052	267880140	/nfs/dbraw/zinc/88/01/40/267880140.db2.gz	UQYTWLDRZYYYMY-XVNBXDOJSA-N	0	0	300.667	2.943	40	50		DFGBRN
CCOc1cc(/C=N/NC(=O)Cc2ccc(C)cc2)ccc1O	ZINC000000512098	398346302	/nfs/dbraw/zinc/34/63/02/398346302.db2.gz	XPKNKICJCMWQMP-XDHOZWIPSA-N	0	0	312.369	2.792	40	50		DFGBRN
C/C(=N/NC(=O)Cc1ccc(C)cc1)c1cccc([N+](=O)[O-])c1	ZINC000005968264	398353216	/nfs/dbraw/zinc/35/32/16/398353216.db2.gz	KBPGKRRKUVHMSB-AQTBWJFISA-N	0	0	311.341	2.986	40	50		DFGBRN
Nc1ccccc1C(=O)N/N=C/c1ccc(Br)cc1	ZINC000041212929	398564560	/nfs/dbraw/zinc/56/45/60/398564560.db2.gz	PHMGUMROLSQJFM-RQZCQDPDSA-N	0	0	318.174	2.795	40	50		DFGBRN
O=C(N/N=C/c1cccc2c1OCCO2)c1ccc(Cl)cc1	ZINC000054861695	398913457	/nfs/dbraw/zinc/91/34/57/398913457.db2.gz	AGFIAUDTVAEVHF-VCHYOVAHSA-N	0	0	316.744	2.875	40	50		DFGBRN
COc1ccc(/C=C(/C#N)C(=O)Nc2ccccc2O)cc1OC	ZINC000013381970	264000476	/nfs/dbraw/zinc/00/04/76/264000476.db2.gz	ASBWKDPWQBUOJO-LCYFTJDESA-N	0	0	324.336	2.955	40	50		DFGBRN
COc1ccc(NC(=O)/C(C#N)=C/c2ccc(OC)c(O)c2)cc1	ZINC000003570731	264002284	/nfs/dbraw/zinc/00/22/84/264002284.db2.gz	VEBQRVQNRJAYBC-UKTHLTGXSA-N	0	0	324.336	2.955	40	50		DFGBRN
COc1cc(/C=N/NC(C)=O)ccc1OCc1ccc(F)cc1	ZINC000007946684	398368005	/nfs/dbraw/zinc/36/80/05/398368005.db2.gz	DTPRHQQAZXIMJK-VXLYETTFSA-N	0	0	316.332	2.883	40	50		DFGBRN
CC(C)(C)NC(=S)NNC(=O)c1ccc(Cl)cc1Cl	ZINC000014895307	398392044	/nfs/dbraw/zinc/39/20/44/398392044.db2.gz	CENXMKPTUGOZHZ-UHFFFAOYSA-N	0	0	320.245	2.901	40	50		DFGBRN
CCOC(=O)/C(C#N)=C1\CCCC1C(SC)=C(C#N)C#N	ZINC000059662364	263981130	/nfs/dbraw/zinc/98/11/30/263981130.db2.gz	YMFQPMHOQFLOGK-OWRWYXLESA-N	0	0	301.371	2.834	40	50		DFGBRN
N#CC(=CN1CCNC1=S)C(=O)c1ccc2ccccc2c1	ZINC000006576597	264017188	/nfs/dbraw/zinc/01/71/88/264017188.db2.gz	DOIZNVFBSUQVLL-RVDMUPIBSA-N	0	0	307.378	2.620	40	50	aggregator,in-vitro	DFGBRN
N#C/C(=C\c1ccc(F)cc1)C(=O)NCc1ccc2c(c1)OCO2	ZINC000006241331	264018021	/nfs/dbraw/zinc/01/80/21/264018021.db2.gz	XWIPZLWWWHEZTG-VGOFMYFVSA-N	0	0	324.311	2.778	40	50		DFGBRN
NC(=O)N/N=C/c1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1	ZINC000007895004	398366971	/nfs/dbraw/zinc/36/69/71/398366971.db2.gz	DJHZNWYHXXTLOK-GIDUJCDVSA-N	0	0	308.681	2.510	40	50		DFGBRN
CC1(CC(=O)N/N=C\c2ccc(C#N)cc2)SCCS1	ZINC000032116888	263974532	/nfs/dbraw/zinc/97/45/32/263974532.db2.gz	PVMSAXMFUMTIEA-YBEGLDIGSA-N	0	0	305.428	2.595	40	50		DFGBRN
C[C@H](Oc1ccc(C#N)cc1)C(=O)N/N=C1\CCc2ccccc21	ZINC000008499801	264005337	/nfs/dbraw/zinc/00/53/37/264005337.db2.gz	QXBPLPWTSVHMQB-OADOCSNJSA-N	0	0	319.364	2.792	40	50		DFGBRN
N#CC1=C(N)Oc2cc(O)ccc2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000007516641	264022681	/nfs/dbraw/zinc/02/26/81/264022681.db2.gz	CPLIQGQRONMRSE-HNNXBMFYSA-N	0	0	309.281	2.519	40	50		DFGBRN
CC[C@H](C)n1cc([C@@H]2C(C#N)=C(N)OC3=C2C(=O)CCC3)cn1	ZINC000253406372	266394329	/nfs/dbraw/zinc/39/43/29/266394329.db2.gz	UKNPEHUTHCUOOO-ZUZCIYMTSA-N	0	0	312.373	2.669	40	50		DFGBRN
N#C/C(=C\c1ccc(OCc2nc3ccccc3[nH]2)cc1)C(N)=O	ZINC000408759365	267906967	/nfs/dbraw/zinc/90/69/67/267906967.db2.gz	CVIUSLAJSWOKMY-UKTHLTGXSA-N	0	0	318.336	2.534	40	50		DFGBRN