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(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1	ZINC000003947515	291214377	/nfs/dbraw/zinc/21/43/77/291214377.db2.gz	ZJMLELXRQUXRIU-HBGVWJBISA-N	0	0	410.422	2.676	40	30	biogenic,in-vitro	HFEBRN
C=CCN(Cc1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccc(C)cc1	ZINC000224476255	518776585	/nfs/dbraw/zinc/77/65/85/518776585.db2.gz	ZYVFJROIOSBGEG-UHFFFAOYSA-N	0	0	414.527	2.844	40	30		HFEBRN
C=CCOc1cccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)c1	ZINC000038755829	519056123	/nfs/dbraw/zinc/05/61/23/519056123.db2.gz	PEGAYHPIJJTEIH-UHFFFAOYSA-N	0	0	416.499	2.666	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cccc(F)c2)S(C)(=O)=O)s1	ZINC000223993501	519087570	/nfs/dbraw/zinc/08/75/70/519087570.db2.gz	JWAHIEASLFPBAJ-SNVBAGLBSA-N	0	0	416.525	2.749	40	30		HFEBRN
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1	ZINC000032503562	519904129	/nfs/dbraw/zinc/90/41/29/519904129.db2.gz	OSTKLZGCJPQPSU-ZNWLFMFGSA-N	0	0	410.561	2.525	40	30		HFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(OC)cc1	ZINC000033936379	520499779	/nfs/dbraw/zinc/49/97/79/520499779.db2.gz	MQDQNROVPAEDHA-JLBUNGTFSA-N	0	0	413.470	2.871	40	30		HFEBRN
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C	ZINC000032508541	521069019	/nfs/dbraw/zinc/06/90/19/521069019.db2.gz	YNRVPTHKAPPUFZ-YTLYVFJMSA-N	0	0	409.577	2.853	40	30		HFEBRN
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1	ZINC000101302871	521481448	/nfs/dbraw/zinc/48/14/48/521481448.db2.gz	OHCPHPSIMRFATG-CQOSDQHZSA-N	0	0	424.588	2.771	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	ZINC000032507696	523821812	/nfs/dbraw/zinc/82/18/12/523821812.db2.gz	DSHWCQRIJHALJA-KGYVCRTCSA-N	0	0	416.952	2.996	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1	ZINC000032506209	524242691	/nfs/dbraw/zinc/24/26/91/524242691.db2.gz	CREIDUHOFFQDFD-JDGZLABWSA-N	0	0	400.525	2.839	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1	ZINC000032504663	524242820	/nfs/dbraw/zinc/24/28/20/524242820.db2.gz	CUGKPYUFTFJCRZ-LNQCCUSDSA-N	0	0	418.515	2.978	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1	ZINC000032506215	524242934	/nfs/dbraw/zinc/24/29/34/524242934.db2.gz	CREIDUHOFFQDFD-ZYGCFWSJSA-N	0	0	400.525	2.839	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1	ZINC000032504661	524243699	/nfs/dbraw/zinc/24/36/99/524243699.db2.gz	CUGKPYUFTFJCRZ-QNWGQDPCSA-N	0	0	418.515	2.978	40	30		HFEBRN
COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000032507690	524380885	/nfs/dbraw/zinc/38/08/85/524380885.db2.gz	IXXRMHJQYBFBOQ-SCEFNNRXSA-N	0	0	416.952	2.996	40	30		HFEBRN
CSc1nc2c(c(=O)[nH]1)[C@H](c1ccc(N3CCOCC3)cc1)C1=C(CCCC1=O)N2	ZINC000028629476	526214576	/nfs/dbraw/zinc/21/45/76/526214576.db2.gz	BFCDCKVMNUHOJW-QGZVFWFLSA-N	0	0	424.526	2.893	40	30		HFEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000101306607	527227947	/nfs/dbraw/zinc/22/79/47/527227947.db2.gz	PKBFLIZPVDIMDM-QNWGQDPCSA-N	0	0	418.515	2.665	40	30		HFEBRN
CS(=O)(=O)N1C[C@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccc(Cl)cc21	ZINC000020045980	558327330	/nfs/dbraw/zinc/32/73/30/558327330.db2.gz	UZKZLOXALDUROJ-QGZVFWFLSA-N	0	0	405.863	2.572	40	30		HFEBRN
CCOc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1	ZINC000023652479	558565236	/nfs/dbraw/zinc/56/52/36/558565236.db2.gz	QOFXMAQDEVPWTP-UHFFFAOYSA-N	0	0	413.499	2.996	40	30		HFEBRN
CNC(=N)NN=C(C)c1ccc2sc3ccc(C(C)=NNC(=N)NC)cc3c2c1	ZINC000017125805	558823325	/nfs/dbraw/zinc/82/33/25/558823325.db2.gz	XCSSSGMWRCNFBK-UIXGLJBASA-N	0	0	408.535	2.990	40	30		HFEBRN
C=CCN1C[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccc(C)nc4)o3)CC2)CC1=O	ZINC000257276661	558997564	/nfs/dbraw/zinc/99/75/64/558997564.db2.gz	NUQRGBSHSYLWGB-ZHALLVOQSA-N	0	0	423.517	2.865	40	30		HFEBRN
C=CCN1C(=O)C[C@@H](c2ccccc2)C12CCN(C(=O)CCc1cncnc1)CC2	ZINC000585113192	559031113	/nfs/dbraw/zinc/03/11/13/559031113.db2.gz	SVQZOBNOWGKACU-NRFANRHFSA-N	0	0	404.514	2.973	40	30		HFEBRN
Cn1c2nc(N=NCc3ccccc3)n(Cc3cccc(Cl)c3)c2c(=O)[nH]c1=O	ZINC000096306580	559109232	/nfs/dbraw/zinc/10/92/32/559109232.db2.gz	ZNUXBFDDBOVZOA-SSDVNMTOSA-N	0	0	408.849	2.571	40	30		HFEBRN
CN(CCC#N)C(=O)c1csc(Nc2cccc([C@H]3CCCN(CC#N)C3)n2)n1	ZINC000585294337	559127131	/nfs/dbraw/zinc/12/71/31/559127131.db2.gz	PZTXYBBBDSERCP-HNNXBMFYSA-N	0	0	409.519	2.970	40	30		HFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)C1CC1	ZINC000101308425	559145084	/nfs/dbraw/zinc/14/50/84/559145084.db2.gz	QHJFOVKUSNHYDR-MMWUGRLFSA-N	0	0	404.435	2.717	40	30		HFEBRN
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	ZINC000101311077	559145520	/nfs/dbraw/zinc/14/55/20/559145520.db2.gz	LSWLKMNOQROKNJ-PACUVWJTSA-N	0	0	412.842	2.980	40	30		HFEBRN
Cc1ccccc1N1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101311986	559145547	/nfs/dbraw/zinc/14/55/47/559145547.db2.gz	VEQZHRJTAIYHRF-JDGZLABWSA-N	0	0	400.525	2.839	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000101312216	559145575	/nfs/dbraw/zinc/14/55/75/559145575.db2.gz	BTWYQMBYOICNAT-BREGNPSQSA-N	0	0	417.350	2.851	40	30		HFEBRN
Cc1cccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101312445	559145696	/nfs/dbraw/zinc/14/56/96/559145696.db2.gz	YQSNXQQWPQRUGG-SCQYRGFBSA-N	0	0	418.515	2.978	40	30		HFEBRN
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	ZINC000101316900	559146097	/nfs/dbraw/zinc/14/60/97/559146097.db2.gz	SKZOQSCKAPYVMB-VHSQPYSWSA-N	0	0	412.842	2.980	40	30		HFEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318643	559146367	/nfs/dbraw/zinc/14/63/67/559146367.db2.gz	XEWMXWBCFDRJSC-CQOSDQHZSA-N	0	0	416.524	2.539	40	30		HFEBRN
O=S(=O)(ON=C1C=CC(=NOS(=O)(=O)c2ccccc2)C=C1)c1ccccc1	ZINC000104080142	559157719	/nfs/dbraw/zinc/15/77/19/559157719.db2.gz	BZOWZEMYFNPJFQ-UHFFFAOYSA-N	0	0	418.452	2.635	40	30		HFEBRN
C=CCSc1nnc(NC(=O)CN(c2ccc(Cl)cc2)S(C)(=O)=O)s1	ZINC000225060950	559269260	/nfs/dbraw/zinc/26/92/60/559269260.db2.gz	NVPMAVGHUVLNGR-UHFFFAOYSA-N	0	0	418.953	2.874	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O	ZINC000409128531	560681334	/nfs/dbraw/zinc/68/13/34/560681334.db2.gz	FIVNCZVAJUTPGP-UHFFFAOYSA-N	0	0	415.515	2.624	40	30		HFEBRN
CCOC(=O)COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl	ZINC000409351949	560714009	/nfs/dbraw/zinc/71/40/09/560714009.db2.gz	XXCBDWWHSWKZPG-UHFFFAOYSA-N	0	0	401.806	2.580	40	30		HFEBRN
CCOC(=O)COc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409364662	560715243	/nfs/dbraw/zinc/71/52/43/560715243.db2.gz	XUZDHMBVIPWSJY-UHFFFAOYSA-N	0	0	401.806	2.580	40	30		HFEBRN
C=CCSC1=NN2[C@@H](C(=O)N1)c1ccccc1N[C@@]21C(=O)Nc2ccc(F)cc21	ZINC000588229276	560743782	/nfs/dbraw/zinc/74/37/82/560743782.db2.gz	RSDXVNUMVIPULZ-OXQOHEQNSA-N	0	0	409.446	2.719	40	30		HFEBRN
C=CCSC1=NN2[C@@H](C(=O)N1)c1ccccc1N[C@]21C(=O)Nc2ccc(F)cc21	ZINC000588229277	560743815	/nfs/dbraw/zinc/74/38/15/560743815.db2.gz	RSDXVNUMVIPULZ-UZLBHIALSA-N	0	0	409.446	2.719	40	30		HFEBRN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)OC(C)C)C2=O)ccc1OCC#N	ZINC000106754590	560746028	/nfs/dbraw/zinc/74/60/28/560746028.db2.gz	VYULWRUUIJPYNW-YBEGLDIGSA-N	0	0	404.444	2.976	40	30		HFEBRN
Cc1ccc(S(=O)(=O)Oc2ccccc2/C=N/N=C2\NC(=O)CS2)cc1Cl	ZINC000003175822	560886488	/nfs/dbraw/zinc/88/64/88/560886488.db2.gz	DVGAYSLRDVXQEL-DJKKODMXSA-N	0	0	423.903	2.969	40	30		HFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(O)c1	ZINC000004786629	568420568	/nfs/dbraw/zinc/42/05/68/568420568.db2.gz	YPPCRLBAFFEXIQ-OEPMTFCVSA-N	0	0	413.470	2.957	40	30		HFEBRN
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1	ZINC000226085490	568693612	/nfs/dbraw/zinc/69/36/12/568693612.db2.gz	BUNBMXGZWQEYNA-UHFFFAOYSA-N	0	0	401.488	2.801	40	30		HFEBRN
C=CCN1C(=O)/C(=C/c2cc(Br)c(Br)o2)C(=O)NC1=S	ZINC000059565727	568706671	/nfs/dbraw/zinc/70/66/71/568706671.db2.gz	JESJMXLUOPJMKK-QPJJXVBHSA-N	0	0	420.082	2.617	40	30		HFEBRN
CCOc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)cc1	ZINC000222586060	568763395	/nfs/dbraw/zinc/76/33/95/568763395.db2.gz	CIGCRMKUHZVAMG-QGZVFWFLSA-N	0	0	413.499	2.996	40	30		HFEBRN
C[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)ON1C(=O)CCC1=O	ZINC000002539217	568781315	/nfs/dbraw/zinc/78/13/15/568781315.db2.gz	FZBMNXOJLBTQHV-CYBMUJFWSA-N	0	0	408.410	2.521	40	30		HFEBRN
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C2CCC2)CCO1	ZINC000072389198	568920429	/nfs/dbraw/zinc/92/04/29/568920429.db2.gz	FRYUSFOIGQFPHS-RUZDIDTESA-N	0	0	419.525	2.991	40	30		HFEBRN
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1	ZINC000218164720	568926967	/nfs/dbraw/zinc/92/69/67/568926967.db2.gz	KBOSWTUQJDJAMR-IRFCIJBXSA-N	0	0	413.451	2.737	40	30		HFEBRN
O=[N+]([O-])c1ccc(NN=Cc2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	ZINC000059102548	568929937	/nfs/dbraw/zinc/92/99/37/568929937.db2.gz	GSJRZVWFCQIOQP-MKMNVTDBSA-N	0	0	421.238	2.674	40	30		HFEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)C1	ZINC000004559301	568963913	/nfs/dbraw/zinc/96/39/13/568963913.db2.gz	QIKNKKILJWCFPA-QGZVFWFLSA-N	0	0	407.470	2.668	40	30		HFEBRN
C=CCN1CCN(C(=O)CCOC)C[C@H](Cc2ccc(-c3cccnc3)cc2)C1=O	ZINC000019593182	569018103	/nfs/dbraw/zinc/01/81/03/569018103.db2.gz	RXBKWZQXQMJRNE-QFIPXVFZSA-N	0	0	407.514	2.801	40	30		HFEBRN
C=CCOc1ccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)cc1	ZINC000020489843	569018887	/nfs/dbraw/zinc/01/88/87/569018887.db2.gz	AICMLVJHIRBLMQ-UHFFFAOYSA-N	0	0	407.467	2.642	40	30		HFEBRN
C#Cc1ccccc1CN1CCO[C@]2(CCCC[C@H]2NC(=O)c2cnc(C)cn2)C1	ZINC000306139587	569027346	/nfs/dbraw/zinc/02/73/46/569027346.db2.gz	TVMZVUAHCCYJTA-ISKFKSNPSA-N	0	0	404.514	2.710	40	30		HFEBRN
COc1cc(OC)cc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	ZINC000035311325	569030804	/nfs/dbraw/zinc/03/08/04/569030804.db2.gz	ACBBIOJDMGWNJB-UHFFFAOYSA-N	0	0	420.425	2.694	40	30		HFEBRN
C=CCOc1cccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c1	ZINC000218260980	569039148	/nfs/dbraw/zinc/03/91/48/569039148.db2.gz	OEQRAWWQEOYMIQ-UHFFFAOYSA-N	0	0	420.487	2.673	40	30		HFEBRN
C=CCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)ccc1OC	ZINC000218653843	569039184	/nfs/dbraw/zinc/03/91/84/569039184.db2.gz	XJZTZWRBQNJWJN-UHFFFAOYSA-N	0	0	400.500	2.570	40	30		HFEBRN
CN1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccco4)o3)sc2C1	ZINC000408582008	569385941	/nfs/dbraw/zinc/38/59/41/569385941.db2.gz	KZAAVMASUPHRMR-UHFFFAOYSA-N	0	0	401.473	2.981	40	30		HFEBRN
CC(=O)N[C@H]1CCCC[C@]12CN(Cc1ccc(C#N)cc1Br)CCO2	ZINC000306129728	569386126	/nfs/dbraw/zinc/38/61/26/569386126.db2.gz	ILDPWBIOEINSFG-OALUTQOASA-N	0	0	406.324	2.970	40	30		HFEBRN
Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@H]1COCCN(C(=O)N(C)C)C1	ZINC000257324014	569397855	/nfs/dbraw/zinc/39/78/55/569397855.db2.gz	WMVAMCKWUYDQNF-CQSZACIVSA-N	0	0	400.508	2.634	40	30		HFEBRN
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)Nc3ccc(F)cc3)CC2)cs1	ZINC000225424542	518255580	/nfs/dbraw/zinc/25/55/80/518255580.db2.gz	INAWPTZLIVANII-UHFFFAOYSA-N	0	0	402.495	2.863	40	30	biogenic,in-vitro	HFEBRN
C=CCNC(=O)N1CC[C@H]2CC(=O)N(CCc3cccc(OC)c3OC)CC[C@H]2C1	ZINC000015672737	518904371	/nfs/dbraw/zinc/90/43/71/518904371.db2.gz	BIXODWGOQYAWSB-OALUTQOASA-N	0	0	415.534	2.702	40	30	biogenic,in-vitro	HFEBRN
C=CCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1)S(C)(=O)=O	ZINC000022253238	518931981	/nfs/dbraw/zinc/93/19/81/518931981.db2.gz	OJDGMWUGSIVLII-UHFFFAOYSA-N	0	0	404.488	2.586	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1	ZINC000030868624	518943263	/nfs/dbraw/zinc/94/32/63/518943263.db2.gz	CTLNGMBQWFMIDK-UHFFFAOYSA-N	0	0	407.879	2.880	40	30		HFEBRN
C=CCOc1cccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)c1	ZINC000055722549	519057099	/nfs/dbraw/zinc/05/70/99/519057099.db2.gz	VLUYXXCADRDZRR-UHFFFAOYSA-N	0	0	416.499	2.833	40	30		HFEBRN
C=CCSc1nnc(NC(=O)c2ccc(CS(=O)(=O)N3CCCC3)cc2)s1	ZINC000225477503	519091155	/nfs/dbraw/zinc/09/11/55/519091155.db2.gz	BHQWCKVNJYGQKV-UHFFFAOYSA-N	0	0	424.573	2.994	40	30		HFEBRN
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	ZINC000101060624	519356310	/nfs/dbraw/zinc/35/63/10/519356310.db2.gz	WQYPYONVBUROEM-XUMKSBJFSA-N	0	0	423.741	2.724	40	30		HFEBRN
CCCCCCCC(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12	ZINC000067911891	519965211	/nfs/dbraw/zinc/96/52/11/519965211.db2.gz	ROWCOMZNXJCEGO-MCMMJTLISA-N	0	0	412.567	2.718	40	30	biogenic,in-vitro	HFEBRN
CN(C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101299855	522218557	/nfs/dbraw/zinc/21/85/57/522218557.db2.gz	DRZIYKYPTXVRQW-XJUSPUEMSA-N	0	0	415.540	2.668	40	30		HFEBRN
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1C(=O)C[C@@H](C)CC1=N2	ZINC000022608595	523247933	/nfs/dbraw/zinc/24/79/33/523247933.db2.gz	RTSKPVXNXJELLV-BTDLBPIBSA-N	0	0	402.451	2.950	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	ZINC000032507694	523820829	/nfs/dbraw/zinc/82/08/29/523820829.db2.gz	DSHWCQRIJHALJA-PXXXZTOQSA-N	0	0	416.952	2.996	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000101305960	527275370	/nfs/dbraw/zinc/27/53/70/527275370.db2.gz	ZTNXOJMRWWNVBR-OOADYSHXSA-N	0	0	404.488	2.670	40	30		HFEBRN
O=C1[C@@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(I)cc1)C31CC1	ZINC000001058631	557162772	/nfs/dbraw/zinc/16/27/72/557162772.db2.gz	NJDZIZYSGJRXKN-MMNWFBIOSA-N	0	0	418.234	2.822	40	30		HFEBRN
Cc1ccc(S(=O)(=O)ON2C(=O)c3cccc4cc([N+](=O)[O-])cc(c43)C2=O)cc1	ZINC000001705708	557281954	/nfs/dbraw/zinc/28/19/54/557281954.db2.gz	UNVINAWGNYGOQK-UHFFFAOYSA-N	0	0	412.379	2.973	40	30		HFEBRN
C=CCOc1cccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)c1	ZINC000408629915	557564882	/nfs/dbraw/zinc/56/48/82/557564882.db2.gz	KHTVDPVTHFIGKC-UHFFFAOYSA-N	0	0	420.487	2.673	40	30		HFEBRN
C/C(=N\N)[C@@H](C[NH+]1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000005831748	557676619	/nfs/dbraw/zinc/67/66/19/557676619.db2.gz	COLVBLXTZSBAMV-YRLHZAROSA-N	0	0	421.497	2.914	40	30		HFEBRN
COC(=O)COc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1Br	ZINC000033683160	558770775	/nfs/dbraw/zinc/77/07/75/558770775.db2.gz	NVEFMWLVVPOBJK-WSVATBPTSA-N	0	0	409.196	2.750	40	30		HFEBRN
CCOc1ccccc1/C=C1\NC(=O)N(/C=C2/C(=O)Oc3ccccc3C2=O)C1=O	ZINC000017221758	558825954	/nfs/dbraw/zinc/82/59/54/558825954.db2.gz	HXCFWRDKNVJZBL-UMPHWWIRSA-N	0	0	404.378	2.664	40	30		HFEBRN
O=C(/C(=C(/c1cccc([N+](=O)[O-])c1)N1CCOCC1)N1CCOCC1)c1ccccc1	ZINC000017301020	558826757	/nfs/dbraw/zinc/82/67/57/558826757.db2.gz	XPKMHRYRAMXDNT-QURGRASLSA-N	0	0	423.469	2.811	40	30		HFEBRN
C=CCSc1nnc(NC(=O)CN(c2cccc(C)c2C)S(C)(=O)=O)s1	ZINC000223135312	559087985	/nfs/dbraw/zinc/08/79/85/559087985.db2.gz	QNIQKMKVLZYAHE-UHFFFAOYSA-N	0	0	412.562	2.838	40	30		HFEBRN
Cc1nc(Nc2nc(C(=O)N(C)CCC#N)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	ZINC000585294150	559127047	/nfs/dbraw/zinc/12/70/47/559127047.db2.gz	OUAAETVCCVREIC-OAHLLOKOSA-N	0	0	424.534	2.674	40	30		HFEBRN
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000101104055	559143367	/nfs/dbraw/zinc/14/33/67/559143367.db2.gz	QSVLWDMYTHXSGI-BLCHQYFCSA-N	0	0	417.350	2.707	40	30		HFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)C1CC1	ZINC000101311427	559145522	/nfs/dbraw/zinc/14/55/22/559145522.db2.gz	VLAPYUISKPAMPQ-HKLFTGHQSA-N	0	0	404.435	2.717	40	30		HFEBRN
NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@@H](O)c1ccc(Cl)c(Cl)c1	ZINC000102952163	559153759	/nfs/dbraw/zinc/15/37/59/559153759.db2.gz	DEXILZZODLBGCW-NSMHLIOHSA-N	0	0	408.201	2.947	40	30		HFEBRN
C=CCNC(=O)N[C@H]1CCN2C(=O)c3cc(-c4ccccc4F)ccc3NC(=O)[C@@H]2C1	ZINC000008300084	560208624	/nfs/dbraw/zinc/20/86/24/560208624.db2.gz	PQENUZMMABLRQO-YWZLYKJASA-N	0	0	422.460	2.903	40	30	biogenic,in-vitro	HFEBRN
CC[C@@]1(C)NC(=O)N(N=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)C1=O	ZINC000003528106	560596115	/nfs/dbraw/zinc/59/61/15/560596115.db2.gz	APONYUBXUDDGPC-BCVDLATCSA-N	0	0	410.386	2.868	40	30		HFEBRN
C=C(CO)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1	ZINC000003947516	560597999	/nfs/dbraw/zinc/59/79/99/560597999.db2.gz	ZJMLELXRQUXRIU-CZAAIQMYSA-N	0	0	410.422	2.676	40	30		HFEBRN
C=CCN(C(=O)c1csnn1)[C@@H](C(=O)NCc1ccc(F)cc1)c1ccccn1	ZINC000004858866	560612547	/nfs/dbraw/zinc/61/25/47/560612547.db2.gz	WATDQGXTXQIMNW-GOSISDBHSA-N	0	0	411.462	2.758	40	30		HFEBRN
C=CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(OC)c(OC)cc1OC)CC(=O)N2	ZINC000004944338	560616444	/nfs/dbraw/zinc/61/64/44/560616444.db2.gz	XCNJLWVBSVFMGM-NSHDSACASA-N	0	0	403.460	2.548	40	30		HFEBRN
COc1ccc(C(=O)CSc2sc3c([nH]c(=O)[nH]c3=O)c2C#N)cc1OC	ZINC000004987688	560619359	/nfs/dbraw/zinc/61/93/59/560619359.db2.gz	IKGLCTDQQJORSM-UHFFFAOYSA-N	0	0	403.441	2.554	40	30		HFEBRN
COc1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)c(OC)c1	ZINC000005408734	560627133	/nfs/dbraw/zinc/62/71/33/560627133.db2.gz	INDVPPQTNMHVGF-IBGZPJMESA-N	0	0	413.426	2.929	40	30		HFEBRN
CC[C@H]1S/C(=N\N=C\c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O	ZINC000006271542	560630435	/nfs/dbraw/zinc/63/04/35/560630435.db2.gz	OPNABLWOAXDJQY-PUMYGXPMSA-N	0	0	403.485	2.786	40	30		HFEBRN
C=CCN1C(=O)/C(=C/c2ccc(-c3cccc(C(=O)OC)c3C)o2)C(=O)NC1=S	ZINC000408903719	560652400	/nfs/dbraw/zinc/65/24/00/560652400.db2.gz	XJLOPWMFMUQXNQ-LFIBNONCSA-N	0	0	410.451	2.854	40	30		HFEBRN
C=CCc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(OC)c1OCC(=O)OC	ZINC000408912729	560652678	/nfs/dbraw/zinc/65/26/78/560652678.db2.gz	RTSKHCJOIYVMBA-FBHDLOMBSA-N	0	0	400.391	2.725	40	30		HFEBRN
C#CCOc1c(Br)cc(/C=C2/C(=O)N(C)C(=S)N2C)cc1OCC	ZINC000409032869	560668386	/nfs/dbraw/zinc/66/83/86/560668386.db2.gz	KERLQZBXFSURKR-LCYFTJDESA-N	0	0	409.305	2.889	40	30		HFEBRN
COC(=O)COc1ccc(CN=Nc2ncccc2[N+](=O)[O-])cc1Br	ZINC000409067981	560672617	/nfs/dbraw/zinc/67/26/17/560672617.db2.gz	FEGAOCNVCPNAGX-QGMBQPNBSA-N	0	0	409.196	2.750	40	30		HFEBRN
O=C(COc1ccc(/C=N/c2ccc(N3CCOCC3)cc2)cc1)N1CCOCC1	ZINC000409244552	560701202	/nfs/dbraw/zinc/70/12/02/560701202.db2.gz	FJOKBRHUCBNEIK-JJIBRWJFSA-N	0	0	409.486	2.511	40	30		HFEBRN
C=CCc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cc(OC)c1O	ZINC000106769708	560746267	/nfs/dbraw/zinc/74/62/67/560746267.db2.gz	HMGVJQIXNCGHHT-WJDWOHSUSA-N	0	0	402.472	2.788	40	30		HFEBRN
CCOc1cccc([C@H]2C(C(=O)OC)=C3C(=O)NCCN3C3=C2C(=O)CC(C)(C)C3)c1	ZINC000009926812	560760702	/nfs/dbraw/zinc/76/07/02/560760702.db2.gz	SKAUMGJBBYQHMV-GOSISDBHSA-N	0	0	424.497	2.685	40	30		HFEBRN
CCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1cc(F)ccc1OC	ZINC000226076543	568693135	/nfs/dbraw/zinc/69/31/35/568693135.db2.gz	YHEWULVVWNCXPT-UHFFFAOYSA-N	0	0	405.451	2.550	40	30		HFEBRN
CC[C@@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1	ZINC000226086697	568693663	/nfs/dbraw/zinc/69/36/63/568693663.db2.gz	BKKCAPFQFTZNSM-OAHLLOKOSA-N	0	0	401.488	2.847	40	30		HFEBRN
c1ccc2cc(CN=Nc3nc(N4CCCC4)nc(N4CCOCC4)n3)ccc2c1	ZINC000059514549	568709040	/nfs/dbraw/zinc/70/90/40/568709040.db2.gz	CSPDZVKGYJANGL-XQNSMLJCSA-N	0	0	403.490	2.908	40	30		HFEBRN
COc1ccc2[nH]c3c([nH]c(=O)n(N=CC(C)=Cc4ccc5c(c4)OCO5)c3=O)c2c1	ZINC000096246539	568721762	/nfs/dbraw/zinc/72/17/62/568721762.db2.gz	DYRPQLOATZOTCS-SHRNMYNBSA-N	0	0	418.409	2.846	40	30		HFEBRN
C=CCN1CCN(c2ncc(-c3cc(OC)nc(OC)n3)c(-c3ccco3)n2)CC1	ZINC000072396888	568920113	/nfs/dbraw/zinc/92/01/13/568920113.db2.gz	UWPJSZSYUXEPFS-UHFFFAOYSA-N	0	0	408.462	2.519	40	30		HFEBRN
CCOC(=O)[C@@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1	ZINC000218164482	568926886	/nfs/dbraw/zinc/92/68/86/568926886.db2.gz	KBOSWTUQJDJAMR-DYXWJJEUSA-N	0	0	413.451	2.737	40	30		HFEBRN
CCOc1ccc(C(=O)C2C(C(=O)OC)=Nc3nnnn3[C@H]2c2ccccc2F)cc1	ZINC000010232116	568940981	/nfs/dbraw/zinc/94/09/81/568940981.db2.gz	PGKOXIPWHRNYGK-SFHVURJKSA-N	0	0	423.404	2.536	40	30		HFEBRN
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)C1	ZINC000004559331	568963870	/nfs/dbraw/zinc/96/38/70/568963870.db2.gz	DTSULTFAWMVPDZ-SFHVURJKSA-N	0	0	421.497	2.976	40	30		HFEBRN
C=CCN1C(=O)/C(=C/c2cc(Cl)c(OC)c(Br)c2)C(=O)NC1=S	ZINC000009260198	568986255	/nfs/dbraw/zinc/98/62/55/568986255.db2.gz	FYBLNXRJLBNDEZ-WEVVVXLNSA-N	0	0	415.696	2.924	40	30		HFEBRN
C=CCN(c1ccc(C(=O)NCCCN(C)c2ccccc2)cc1)S(C)(=O)=O	ZINC000218394683	569039188	/nfs/dbraw/zinc/03/91/88/569039188.db2.gz	QBPHNYHISLUZSS-UHFFFAOYSA-N	0	0	401.532	2.895	40	30		HFEBRN
C=CC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1	ZINC000102960495	569042238	/nfs/dbraw/zinc/04/22/38/569042238.db2.gz	YVFYVBLUEAEFIH-ZZZRMYSXSA-N	0	0	408.483	2.999	40	30		HFEBRN
C[C@H]1CN(c2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)C[C@H](C)O1	ZINC000036627719	569211197	/nfs/dbraw/zinc/21/11/97/569211197.db2.gz	HBLPKTIEIOPWIS-GJZGRUSLSA-N	0	0	416.503	2.611	40	30		HFEBRN
O=C1N(C[C@H]2CO2)[C@H](c2ccccc2)N2C(=O)N(C[C@@H]3CO3)[C@@H](c3ccccc3)N12	ZINC000102665597	569327213	/nfs/dbraw/zinc/32/72/13/569327213.db2.gz	JNKSXJHURXOFMG-FGYAAKKASA-N	0	0	406.442	2.572	40	30		HFEBRN
CC[C@@H](C)Oc1c(OC)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]	ZINC000006621342	569333966	/nfs/dbraw/zinc/33/39/66/569333966.db2.gz	UWEJDGSELJJRBH-GFCCVEGCSA-N	0	0	412.402	2.666	40	30		HFEBRN
O=C(COc1ccc(/C=N/NS(=O)(=O)c2ccccc2)cc1)NC1CCCCC1	ZINC000019855763	569349163	/nfs/dbraw/zinc/34/91/63/569349163.db2.gz	UUAGLYROAITSPD-PXLXIMEGSA-N	0	0	415.515	2.827	40	30		HFEBRN
CCNC(=S)N/N=C/c1cccc(OC)c1OCC(=O)Nc1ccc(C)cc1	ZINC000006891541	569362075	/nfs/dbraw/zinc/36/20/75/569362075.db2.gz	CMQOUQSRVVUDEH-WSDLNYQXSA-N	0	0	400.504	2.839	40	30		HFEBRN
COC(=O)c1sc(NC(=S)NC(=O)c2ccc(OC)cc2OC)c(C#N)c1C	ZINC000057316003	569383186	/nfs/dbraw/zinc/38/31/86/569383186.db2.gz	PDBULKVZKWZJKX-UHFFFAOYSA-N	0	0	419.484	2.859	40	30		HFEBRN
COc1cccc(C2=NN(C(=O)COc3ccccc3C#N)[C@](O)(C(F)(F)F)C2)c1	ZINC000408563142	569385834	/nfs/dbraw/zinc/38/58/34/569385834.db2.gz	IUCPMORYFPOBMN-LJQANCHMSA-N	0	0	419.359	2.833	40	30		HFEBRN
COC(=O)[C@@H]1Cc2ncn(Cc3ccc(OC)cc3)c2CN1Cc1cccc(C#N)c1	ZINC000015707063	291221142	/nfs/dbraw/zinc/22/11/42/291221142.db2.gz	GHZCPHOEDGYXLW-QFIPXVFZSA-N	0	0	416.481	2.912	40	30	biogenic,in-vitro	HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccccc1F)S(C)(=O)=O	ZINC000220305644	518940915	/nfs/dbraw/zinc/94/09/15/518940915.db2.gz	QGZWCBWZCOHFDC-AWEZNQCLSA-N	0	0	419.478	2.535	40	30		HFEBRN
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000101104058	519447231	/nfs/dbraw/zinc/44/72/31/519447231.db2.gz	QSVLWDMYTHXSGI-BREGNPSQSA-N	0	0	417.350	2.707	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000118934927	519755340	/nfs/dbraw/zinc/75/53/40/519755340.db2.gz	ZWFSSTRQQHGWAU-WMHQAVGRSA-N	0	0	418.530	2.598	40	30		HFEBRN
CC(C)SC1=NSC2=NC(=O)C(=CC3=CO[C@H]4C=CCC=C4C3=O)C(=N)N12	ZINC000041077876	519787445	/nfs/dbraw/zinc/78/74/45/519787445.db2.gz	WIMGYEDGXVLZCQ-UZLWCZJMSA-N	0	0	400.485	2.842	40	30		HFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccccc1OC	ZINC000033936384	520501781	/nfs/dbraw/zinc/50/17/81/520501781.db2.gz	XDJVHMUKDGEJRE-LWLIDHTLSA-N	0	0	413.470	2.871	40	30		HFEBRN
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OCC)cc1	ZINC000224595065	520773655	/nfs/dbraw/zinc/77/36/55/520773655.db2.gz	OSFNGTSPMPXOTK-UHFFFAOYSA-N	0	0	402.472	2.910	40	30		HFEBRN
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000032635006	521066794	/nfs/dbraw/zinc/06/67/94/521066794.db2.gz	NKFFFULCVZMTKU-DRYFDLRVSA-N	0	0	421.313	2.600	40	30		HFEBRN
CCOc1ccccc1/C=C1/NC(=O)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O	ZINC000031852432	521447899	/nfs/dbraw/zinc/44/78/99/521447899.db2.gz	HXCFWRDKNVJZBL-QKMJZAKKSA-N	0	0	404.378	2.664	40	30		HFEBRN
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1	ZINC000032508370	521481794	/nfs/dbraw/zinc/48/17/94/521481794.db2.gz	XYVXMYKLFAPXFR-UOOAFGRTSA-N	0	0	410.561	2.728	40	30		HFEBRN
CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000100973468	521511673	/nfs/dbraw/zinc/51/16/73/521511673.db2.gz	QEXXDYXBSDUQLV-ABFYXFRKSA-N	0	0	404.469	2.779	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1	ZINC000032502866	524243263	/nfs/dbraw/zinc/24/32/63/524243263.db2.gz	VPTJKEMTLDFUJT-UGJKGHESSA-N	0	0	418.515	2.978	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)c1	ZINC000032504711	524335956	/nfs/dbraw/zinc/33/59/56/524335956.db2.gz	VSJHDCJGOHITQZ-QZDOXPCSSA-N	0	0	414.552	2.835	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)c1	ZINC000032504715	524336510	/nfs/dbraw/zinc/33/65/10/524336510.db2.gz	VSJHDCJGOHITQZ-QSDHIIRHSA-N	0	0	414.552	2.835	40	30		HFEBRN
COc1ccccc1N(CCCC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	ZINC000222579586	524530757	/nfs/dbraw/zinc/53/07/57/524530757.db2.gz	OHFNHEPTMSMRNL-UHFFFAOYSA-N	0	0	401.488	2.946	40	30		HFEBRN
O=S(=O)(c1ccc(NC(=S)N/N=C\c2ccccc2O)cc1)N1CCCCC1	ZINC000017062584	527277985	/nfs/dbraw/zinc/27/79/85/527277985.db2.gz	HBJIKGJHUYWZDP-ZHZULCJRSA-N	0	0	418.544	2.887	40	30		HFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1)C1CC1	ZINC000095548728	527661769	/nfs/dbraw/zinc/66/17/69/527661769.db2.gz	GUGCKBVPENKQTQ-HKLFTGHQSA-N	0	0	420.434	2.597	40	30		HFEBRN
Nc1ncnc(N=NCc2cn(-c3ccccc3)nc2-c2cccnc2)c1[N+](=O)[O-]	ZINC000009087029	557017794	/nfs/dbraw/zinc/01/77/94/557017794.db2.gz	JAYBJAOGHRQKNU-YSURURNPSA-N	0	0	401.390	2.661	40	30		HFEBRN
CCN(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1N=NCc1ccc([N+](=O)[O-])o1	ZINC000009137510	557018048	/nfs/dbraw/zinc/01/80/48/557018048.db2.gz	PLNXBWRXPVWPIE-MHWRWJLKSA-N	0	0	411.396	2.573	40	30		HFEBRN
C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OCC	ZINC000408563401	557453758	/nfs/dbraw/zinc/45/37/58/557453758.db2.gz	AIIBSRQUIBKIJO-YTJPUZGESA-N	0	0	421.453	2.619	40	30		HFEBRN
C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1Cl	ZINC000408564812	557472286	/nfs/dbraw/zinc/47/22/86/557472286.db2.gz	FVWMZLIUESSCQY-ONTRVFCTSA-N	0	0	411.845	2.874	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000004748304	557592328	/nfs/dbraw/zinc/59/23/28/557592328.db2.gz	TYDJTKYPRTVNEB-CEDBDYPOSA-N	0	0	416.514	2.807	40	30		HFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)cc1	ZINC000004765524	557596206	/nfs/dbraw/zinc/59/62/06/557596206.db2.gz	VCBASRSLEQYOGP-OEPMTFCVSA-N	0	0	413.470	2.957	40	30		HFEBRN
COC(=O)C=C(N=NC1Nc2ccc(Cl)cc2[C@H](c2ccccc2)N1)C(=O)OC	ZINC000006639956	557711646	/nfs/dbraw/zinc/71/16/46/557711646.db2.gz	RHEXMSYKHFYOTH-WSLHGYQHSA-N	0	0	414.849	2.702	40	30		HFEBRN
Cc1cccc(Cn2c(N=NCc3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000010103141	557854974	/nfs/dbraw/zinc/85/49/74/557854974.db2.gz	URUBNZDXKLKDLV-FOKLQQMPSA-N	0	0	422.876	2.879	40	30		HFEBRN
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1	ZINC000016741031	558803468	/nfs/dbraw/zinc/80/34/68/558803468.db2.gz	AKQFUYRMSNFJRT-TWWIOWFMSA-N	0	0	417.350	2.769	40	30		HFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1)C1CC1	ZINC000095548727	559087328	/nfs/dbraw/zinc/08/73/28/559087328.db2.gz	GUGCKBVPENKQTQ-MMWUGRLFSA-N	0	0	420.434	2.597	40	30		HFEBRN
Cc1nc(Nc2nc(C(=O)N(C)CCC#N)cs2)cc(C2CCN(CC#N)CC2)n1	ZINC000585293306	559125940	/nfs/dbraw/zinc/12/59/40/559125940.db2.gz	DZGRJPFNEIIIBF-UHFFFAOYSA-N	0	0	424.534	2.674	40	30		HFEBRN
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	ZINC000100937904	559142080	/nfs/dbraw/zinc/14/20/80/559142080.db2.gz	YILWHVGTMXIZBP-MMWUGRLFSA-N	0	0	406.451	2.963	40	30		HFEBRN
Cc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301614	559144672	/nfs/dbraw/zinc/14/46/72/559144672.db2.gz	AQHHIBYZZPADJI-ZYGCFWSJSA-N	0	0	400.525	2.906	40	30		HFEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000101306055	559144945	/nfs/dbraw/zinc/14/49/45/559144945.db2.gz	LDLHRFMOSXOOPC-JROKQLJMSA-N	0	0	420.487	2.506	40	30		HFEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101306785	559145107	/nfs/dbraw/zinc/14/51/07/559145107.db2.gz	KHDJTHZFDMWGCW-AUSANRGPSA-N	0	0	416.524	2.539	40	30		HFEBRN
Cc1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101312081	559145565	/nfs/dbraw/zinc/14/55/65/559145565.db2.gz	QUQRGKHJZGFHOJ-SCQYRGFBSA-N	0	0	418.515	2.978	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1	ZINC000101312211	559145585	/nfs/dbraw/zinc/14/55/85/559145585.db2.gz	BTWYQMBYOICNAT-BLCHQYFCSA-N	0	0	417.350	2.851	40	30		HFEBRN
CCOC(=O)C(=O)/C(=C\NC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)OCC	ZINC000104302194	559160120	/nfs/dbraw/zinc/16/01/20/559160120.db2.gz	IPVQNFYBEBASBU-CSKARUKUSA-N	0	0	419.286	2.859	40	30		HFEBRN
CCCCc1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000105349520	559162511	/nfs/dbraw/zinc/16/25/11/559162511.db2.gz	CWTJIFQNPVKFBE-SEEFQAEXSA-N	0	0	422.572	2.810	40	30		HFEBRN
CC(=O)OCC(=O)[C@]12O[C@H]1C[C@H]1[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]12C	ZINC000118936587	559206743	/nfs/dbraw/zinc/20/67/43/559206743.db2.gz	RWXXVDGCRIMAQJ-QIASXISASA-N	0	0	402.487	2.657	40	30		HFEBRN
C=CCOc1ccc(NC(=O)C2(NS(=O)(=O)Cc3ccc(F)cc3F)CC2)cn1	ZINC000225928190	559272582	/nfs/dbraw/zinc/27/25/82/559272582.db2.gz	CGIBJZCPBPKURK-UHFFFAOYSA-N	0	0	423.441	2.515	40	30		HFEBRN
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@H]1c1ccc(N2CCOCC2)o1	ZINC000408788124	560641832	/nfs/dbraw/zinc/64/18/32/560641832.db2.gz	BFLRPQQLBJLCMG-IBGZPJMESA-N	0	0	406.438	2.858	40	30		HFEBRN
COc1cc(/C=N/c2ccc([N+](=O)[O-])cc2)cc(Br)c1OCC(N)=O	ZINC000409225589	560698123	/nfs/dbraw/zinc/69/81/23/560698123.db2.gz	PXNBJANQSYRGCG-UFWORHAWSA-N	0	0	408.208	2.981	40	30		HFEBRN
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)NC1CCCCC1	ZINC000409328718	560709936	/nfs/dbraw/zinc/70/99/36/560709936.db2.gz	AHKSUXVVWFYYMU-UHFFFAOYSA-N	0	0	413.547	2.935	40	30		HFEBRN
COc1cc(C=NN2C(=O)CSC2=S)ccc1Oc1ccc([N+](=O)[O-])cn1	ZINC000409328593	560709948	/nfs/dbraw/zinc/70/99/48/560709948.db2.gz	YGUZDZOTBPZGIG-WSVATBPTSA-N	0	0	404.429	2.985	40	30		HFEBRN
COC(=O)COc1ccc2ccccc2c1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409351676	560713942	/nfs/dbraw/zinc/71/39/42/560713942.db2.gz	YDWGXMZMIINHPE-UHFFFAOYSA-N	0	0	403.394	2.689	40	30		HFEBRN
COc1cc(Br)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1OC	ZINC000409353368	560714192	/nfs/dbraw/zinc/71/41/92/560714192.db2.gz	JUBNJRGVEBKICS-UHFFFAOYSA-N	0	0	404.220	2.764	40	30		HFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccccc3OCCC)N2N1	ZINC000588227116	560743332	/nfs/dbraw/zinc/74/33/32/560743332.db2.gz	NBDWHBOPPACOJM-HXUWFJFHSA-N	0	0	406.511	2.538	40	30		HFEBRN
CCCCN1c2ccccc2[C@@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)CCC1	ZINC000010339235	560768366	/nfs/dbraw/zinc/76/83/66/560768366.db2.gz	HFZRBKWHBSLMGV-QHCPKHFHSA-N	0	0	410.470	2.842	40	30		HFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1ccc(O)cc1	ZINC000138614950	560853857	/nfs/dbraw/zinc/85/38/57/560853857.db2.gz	IBZZJWFXJTYKFS-OYYNGEPBSA-N	0	0	413.470	2.958	40	30		HFEBRN
COC(=O)c1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)cc1	ZINC000018191754	560870923	/nfs/dbraw/zinc/87/09/23/560870923.db2.gz	IYYRIZMXEHVKMS-GOSISDBHSA-N	0	0	411.410	2.699	40	30		HFEBRN
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@@H]1c1cccs1	ZINC000095116736	568596085	/nfs/dbraw/zinc/59/60/85/568596085.db2.gz	RIBZLCQIFYZKMZ-QGZVFWFLSA-N	0	0	411.487	2.953	40	30		HFEBRN
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C#N)c2)C1	ZINC000260753610	568737522	/nfs/dbraw/zinc/73/75/22/568737522.db2.gz	ZXPOUWQUYQAXDJ-HNNXBMFYSA-N	0	0	417.462	2.745	40	30		HFEBRN
CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@@H]1c1ccc(OCC#N)c(OC)c1	ZINC000002773769	568808008	/nfs/dbraw/zinc/80/80/08/568808008.db2.gz	AAGYZRPYYGBFNV-HXUWFJFHSA-N	0	0	407.426	2.926	40	30		HFEBRN
C#CCOc1c(I)cc(C=C2SC(=O)NC2=O)cc1OC	ZINC000003769678	568926081	/nfs/dbraw/zinc/92/60/81/568926081.db2.gz	LAOLNMAZHPZGDI-YRNVUSSQSA-N	0	0	415.208	2.636	40	30		HFEBRN
C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC	ZINC000020009350	569018614	/nfs/dbraw/zinc/01/86/14/569018614.db2.gz	SMKQWQWCWARMAE-MRXNPFEDSA-N	0	0	408.907	2.540	40	30		HFEBRN
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc(Br)c1OC	ZINC000016195117	569029748	/nfs/dbraw/zinc/02/97/48/569029748.db2.gz	OXNMFNLKMCJNFD-DCTHBYKBSA-N	0	0	405.248	2.607	40	30		HFEBRN
N#Cc1cc2cc3c(cc2nc1NCCCNC(=O)COc1ccccc1)OCO3	ZINC000035311928	569030868	/nfs/dbraw/zinc/03/08/68/569030868.db2.gz	ZKTWQLCNNRRLLI-UHFFFAOYSA-N	0	0	404.426	2.832	40	30		HFEBRN
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)[C@@H]2C[C@@H]2C)CCO1	ZINC000253591354	569318196	/nfs/dbraw/zinc/31/81/96/569318196.db2.gz	MNBUSEMZFWDTOZ-FKRCVWNDSA-N	0	0	419.525	2.847	40	30		HFEBRN
COCc1c(Br)c(C)n(CC(=O)Nc2ccc(C)cc2)c(=O)c1C#N	ZINC000409369432	569387089	/nfs/dbraw/zinc/38/70/89/569387089.db2.gz	NKZYJRISUCKVPR-UHFFFAOYSA-N	0	0	404.264	2.884	40	30		HFEBRN
COCc1c(Br)c(C)n(CC(=O)Nc2cccc(OC)c2)c(=O)c1C#N	ZINC000409373066	569387093	/nfs/dbraw/zinc/38/70/93/569387093.db2.gz	SQMOBGXOWJYFKF-UHFFFAOYSA-N	0	0	420.263	2.585	40	30		HFEBRN
COc1cccc(C=C2SC(=NNc3nc(C)c(C(C)=O)s3)NC2=O)c1O	ZINC000017223135	571309404	/nfs/dbraw/zinc/30/94/04/571309404.db2.gz	VDFVWDUGQMWNGL-KPKJPENVSA-N	0	0	404.473	2.955	40	30		HFEBRN
CC(N=Nc1nc2c(c(=O)[nH]c(=O)n2C)n1Cc1ccc(Cl)cc1)c1ccccc1	ZINC000026608015	518453067	/nfs/dbraw/zinc/45/30/67/518453067.db2.gz	WQPDCWYNYBKEMZ-MXAYSNPKSA-N	0	0	422.876	2.961	40	30		HFEBRN
C=CCNC(=O)N[C@H]1C[C@H]2C(=O)Nc3ccc(/C=C/c4ccccc4)cc3C(=O)N2C1	ZINC000008297022	518910543	/nfs/dbraw/zinc/91/05/43/518910543.db2.gz	LLWJYIBUILEHPM-QOEVCOJSSA-N	0	0	416.481	2.877	40	30	biogenic,in-vitro	HFEBRN
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	ZINC000032507695	521900024	/nfs/dbraw/zinc/90/00/24/521900024.db2.gz	DSHWCQRIJHALJA-UHMJFHRWSA-N	0	0	416.952	2.996	40	30		HFEBRN
COc1cc(/C=N\N2CCOCC2)ccc1OS(=O)(=O)c1cc(C)ccc1C	ZINC000038164921	522004544	/nfs/dbraw/zinc/00/45/44/522004544.db2.gz	WQQRGINMMKOHNT-STZFKDTASA-N	0	0	404.488	2.746	40	30		HFEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307466	524216902	/nfs/dbraw/zinc/21/69/02/524216902.db2.gz	DQJKBNDJRJIZPP-LMCNMRDDSA-N	0	0	416.952	2.996	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1	ZINC000032502869	524244006	/nfs/dbraw/zinc/24/40/06/524244006.db2.gz	VPTJKEMTLDFUJT-LNQCCUSDSA-N	0	0	418.515	2.978	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)c1	ZINC000032502863	524336768	/nfs/dbraw/zinc/33/67/68/524336768.db2.gz	IWGGUBGFJPVOSC-LNQCCUSDSA-N	0	0	418.515	2.978	40	30		HFEBRN
Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101312396	524531284	/nfs/dbraw/zinc/53/12/84/524531284.db2.gz	PHELIRSUPWYJJN-XJUSPUEMSA-N	0	0	416.524	2.675	40	30		HFEBRN
Cc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101312038	525219161	/nfs/dbraw/zinc/21/91/61/525219161.db2.gz	ANXYAPAEGDWHHL-XJUSPUEMSA-N	0	0	416.524	2.675	40	30		HFEBRN
Cc1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101312086	525219506	/nfs/dbraw/zinc/21/95/06/525219506.db2.gz	QUQRGKHJZGFHOJ-LNQCCUSDSA-N	0	0	418.515	2.978	40	30		HFEBRN
Cc1c(NN=Cc2cc([N+](=O)[O-])cc3c2OCOC3)c(=O)n(-c2ccccc2)n1C	ZINC000032220688	525823088	/nfs/dbraw/zinc/82/30/88/525823088.db2.gz	GFIJXZXNEARXHR-FBHDLOMBSA-N	0	0	409.402	2.705	40	30		HFEBRN
O=C1CCCC2=C1[C@@H](c1cccc(Cl)c1)c1c(=O)[nH]c(N3CCOCC3)nc1N2	ZINC000020673845	526966826	/nfs/dbraw/zinc/96/68/26/526966826.db2.gz	WPKYVRVMERNHTP-MRXNPFEDSA-N	0	0	412.877	2.824	40	30		HFEBRN
O=C1CCCC2=C1[C@H](c1ccc(Cl)cc1)c1c(=O)[nH]c(N3CCOCC3)nc1N2	ZINC000020673828	526968829	/nfs/dbraw/zinc/96/88/29/526968829.db2.gz	YMMJBHYNKJWALR-INIZCTEOSA-N	0	0	412.877	2.824	40	30		HFEBRN
Cn1c2nc(N=NCc3ccccc3Cl)n(Cc3ccccc3)c2c(=O)n(C)c1=O	ZINC000033411323	527121977	/nfs/dbraw/zinc/12/19/77/527121977.db2.gz	KAEWQFRCORDYGU-FMCGGJTJSA-N	0	0	422.876	2.581	40	30		HFEBRN
CCOc1cc(/C=N/N2CCN(/N=C/c3ccc(O)c(OCC)c3)CC2)ccc1O	ZINC000001700776	557281672	/nfs/dbraw/zinc/28/16/72/557281672.db2.gz	JYQDERZCRVJOIC-DFEHQXHXSA-N	0	0	412.490	2.881	40	30		HFEBRN
C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OCC	ZINC000408563393	557452997	/nfs/dbraw/zinc/45/29/97/557452997.db2.gz	AIIBSRQUIBKIJO-POCHDABASA-N	0	0	421.453	2.619	40	30		HFEBRN
C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	ZINC000408583644	557482436	/nfs/dbraw/zinc/48/24/36/557482436.db2.gz	IZCPFNGZCSASIT-KRWDZBQOSA-N	0	0	423.332	2.641	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000004416776	557553597	/nfs/dbraw/zinc/55/35/97/557553597.db2.gz	IKJVLEFNIBROAJ-GUTMJZMYSA-N	0	0	418.530	2.598	40	30	in-vitro	HFEBRN
C=CCOc1ccc(NC(=O)CN(c2ccc(OC)c(OC)c2)S(C)(=O)=O)cc1	ZINC000408630472	557568707	/nfs/dbraw/zinc/56/87/07/557568707.db2.gz	VCLJBZFHDKMQCK-UHFFFAOYSA-N	0	0	420.487	2.673	40	30		HFEBRN
C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)ccc1OC	ZINC000408706003	557732050	/nfs/dbraw/zinc/73/20/50/557732050.db2.gz	SMIQFONUBFPZRM-UHFFFAOYSA-N	0	0	416.499	2.697	40	30		HFEBRN
O=C1[C@H]2[C@H]3C=C[C@@H]([C@@H]2C(=O)N1/N=C/c1ccc(I)cc1)C31CC1	ZINC000008663692	557799105	/nfs/dbraw/zinc/79/91/05/557799105.db2.gz	NJDZIZYSGJRXKN-BHPARCMQSA-N	0	0	418.234	2.822	40	30		HFEBRN
COc1ccc(NC(=O)CSc2nnc(NN=Cc3ccc(C)o3)[nH]2)c(OC)c1	ZINC000020407298	558360491	/nfs/dbraw/zinc/36/04/91/558360491.db2.gz	HSBPDWJNXPDNMG-DJKKODMXSA-N	0	0	416.463	2.900	40	30		HFEBRN
Cc1ncc(CO)c(/C=N\CCCCCC/N=C\c2c(O)c(C)ncc2CO)c1O	ZINC000013704036	558575167	/nfs/dbraw/zinc/57/51/67/558575167.db2.gz	SNWKSXOYLZEWPI-CBSQCECLSA-N	0	0	414.506	2.588	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000016740945	558803442	/nfs/dbraw/zinc/80/34/42/558803442.db2.gz	WITOUCMTRQHRRB-JVBYBSERSA-N	0	0	422.450	2.987	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1cc(N(C)S(C)(=O)=O)ccc1Cl	ZINC000222495744	558891587	/nfs/dbraw/zinc/89/15/87/558891587.db2.gz	URRYTZDJSDXHSU-UHFFFAOYSA-N	0	0	421.906	2.904	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)cc1Cl	ZINC000222514642	558893012	/nfs/dbraw/zinc/89/30/12/558893012.db2.gz	STESRGSGVHKFHN-UHFFFAOYSA-N	0	0	421.906	2.904	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	ZINC000101316236	559146065	/nfs/dbraw/zinc/14/60/65/559146065.db2.gz	CKFATUHNVYJSLR-GCLSFWCWSA-N	0	0	402.925	2.750	40	30		HFEBRN
N/N=C1/C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@@H]1c1nc2ccccc2o1	ZINC000104278000	559159691	/nfs/dbraw/zinc/15/96/91/559159691.db2.gz	MCQVCSPRKTXCTO-DZOGZAPRSA-N	0	0	417.208	2.675	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000118929795	559206329	/nfs/dbraw/zinc/20/63/29/559206329.db2.gz	XCOPDCRBAKMLDQ-CEDBDYPOSA-N	0	0	416.514	2.807	40	30		HFEBRN
COc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1OC	ZINC000169903452	559277698	/nfs/dbraw/zinc/27/76/98/559277698.db2.gz	VEJPATXRNAHKKQ-GIJQJNRQSA-N	0	0	417.256	2.918	40	30		HFEBRN
CC[C@@]1(C)NC(=O)N(N=Cc2sc(N3CCOCC3)nc2-c2ccccc2)C1=O	ZINC000007987624	560636490	/nfs/dbraw/zinc/63/64/90/560636490.db2.gz	UUGYLGQNFXOXPX-TTYLXTBDSA-N	0	0	413.503	2.701	40	30		HFEBRN
CCN(CC)c1ccc([N+](=O)[O-])cc1CN=Nc1ncc(F)c(N2CCOCC2)n1	ZINC000408999457	560663560	/nfs/dbraw/zinc/66/35/60/560663560.db2.gz	LFLICNBLYJECAF-WSDLNYQXSA-N	0	0	417.445	2.653	40	30		HFEBRN
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)N3[C@H](C)CCC[C@@H]3C)cc2)C1	ZINC000409151169	560684078	/nfs/dbraw/zinc/68/40/78/560684078.db2.gz	GNJCBKJDMCIUAW-KSZLIROESA-N	0	0	413.518	2.510	40	30		HFEBRN
CCCCOC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	ZINC000409214801	560696562	/nfs/dbraw/zinc/69/65/62/560696562.db2.gz	YHVVTWJTQLLISX-WJDWOHSUSA-N	0	0	404.444	2.977	40	30		HFEBRN
C=CCOc1ccc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3OC)C2=O)cc1	ZINC000409242552	560702617	/nfs/dbraw/zinc/70/26/17/560702617.db2.gz	OMVICKRAGATNJH-QGOAFFKASA-N	0	0	407.426	2.791	40	30		HFEBRN
COC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl	ZINC000409350964	560713758	/nfs/dbraw/zinc/71/37/58/560713758.db2.gz	VHVMLRMYVCZCNG-NSHDSACASA-N	0	0	401.806	2.578	40	30		HFEBRN
CCOC(=O)[C@H](C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl	ZINC000409355907	560714699	/nfs/dbraw/zinc/71/46/99/560714699.db2.gz	FHRHCAHXWWWVFF-LBPRGKRZSA-N	0	0	415.833	2.968	40	30		HFEBRN
CCOc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)ccc1OCC#N	ZINC000006960611	560748750	/nfs/dbraw/zinc/74/87/50/560748750.db2.gz	AWEWSSYTQSNRAD-ATVHPVEESA-N	0	0	415.471	2.646	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@]12c1ccccc1N(CC(C)C)C2=O	ZINC000010339241	560768321	/nfs/dbraw/zinc/76/83/21/560768321.db2.gz	SWMMGQJPSYQXAV-LFPIHBKWSA-N	0	0	424.497	2.944	40	30		HFEBRN
CCOc1ccc([C@@H]2C(C(=O)OC)=C3C(=O)NCCN3C3=C2C(=O)CC(C)(C)C3)cc1	ZINC000010339307	560768504	/nfs/dbraw/zinc/76/85/04/560768504.db2.gz	DARCEJJAANAMQZ-SFHVURJKSA-N	0	0	424.497	2.685	40	30		HFEBRN
C=CCN1CCN([C@@H](c2nnnn2Cc2ccc(F)cc2)c2ccccc2OC)CC1	ZINC000020141281	560881585	/nfs/dbraw/zinc/88/15/85/560881585.db2.gz	WFSVWBSCQAXEOT-JOCHJYFZSA-N	0	0	422.508	2.762	40	30		HFEBRN
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc(Br)c1OC	ZINC000005675413	568453651	/nfs/dbraw/zinc/45/36/51/568453651.db2.gz	OXNMFNLKMCJNFD-NDUYRMTBSA-N	0	0	405.248	2.607	40	30		HFEBRN
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(Cl)c1	ZINC000224960419	568606076	/nfs/dbraw/zinc/60/60/76/568606076.db2.gz	SRRMTCQBQKTMPM-UHFFFAOYSA-N	0	0	408.863	2.783	40	30		HFEBRN
CCOC(=O)[C@H]1C(=O)C2=C(C[C@@H]1c1ccco1)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000012413001	568715799	/nfs/dbraw/zinc/71/57/99/568715799.db2.gz	UFFYUZFURUUZIN-BXTJHSDWSA-N	0	0	424.409	2.981	40	30		HFEBRN
C[C@@H]1c2nc(C(=O)NCc3cccs3)cn2CCN1C(=O)c1cccc(C#N)c1	ZINC000585096565	568742295	/nfs/dbraw/zinc/74/22/95/568742295.db2.gz	TXJCYAOYLFTUSR-CQSZACIVSA-N	0	0	405.483	2.963	40	30		HFEBRN
O=C1c2ccccc2C(=O)N1CCOS(=O)(=O)c1ccc2c3c(cccc31)CC2	ZINC000226862161	568824699	/nfs/dbraw/zinc/82/46/99/568824699.db2.gz	QJJFCKKVOHVRGH-UHFFFAOYSA-N	0	0	407.447	2.940	40	30		HFEBRN
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1)[C@H]1CCS(=O)(=O)C1	ZINC000072343164	568920450	/nfs/dbraw/zinc/92/04/50/568920450.db2.gz	YWJCWLQKBKJDHX-NRFANRHFSA-N	0	0	419.506	2.531	40	30		HFEBRN
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2	ZINC000077273593	568924135	/nfs/dbraw/zinc/92/41/35/568924135.db2.gz	NRHJKQBNXBOJBW-RYDDGEKRSA-N	0	0	400.471	2.917	40	30	in-vitro	HFEBRN
CCOC(=O)[C@]1(C#N)[C@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1	ZINC000218164546	568926924	/nfs/dbraw/zinc/92/69/24/568926924.db2.gz	KBOSWTUQJDJAMR-SVFBPWRDSA-N	0	0	413.451	2.737	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(S(=O)(=O)N2CCCC2)c1	ZINC000015609468	569005036	/nfs/dbraw/zinc/00/50/36/569005036.db2.gz	OIMZQSIAGSXODV-UHFFFAOYSA-N	0	0	413.499	2.639	40	30		HFEBRN
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1	ZINC000019818974	569018536	/nfs/dbraw/zinc/01/85/36/569018536.db2.gz	JJDPAVWWHAEVBR-MRXNPFEDSA-N	0	0	407.474	2.858	40	30		HFEBRN
COCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@H](C)C3)cc2)nc1C#N	ZINC000036627916	569211163	/nfs/dbraw/zinc/21/11/63/569211163.db2.gz	WLWRBXYNVGTJHA-AWEZNQCLSA-N	0	0	404.492	2.692	40	30		HFEBRN
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3C[C@@H](C)O[C@H](C)C3)o2)cc1	ZINC000036627624	569211199	/nfs/dbraw/zinc/21/11/99/569211199.db2.gz	KRNCNSOVALQSES-HUUCEWRRSA-N	0	0	418.519	2.857	40	30		HFEBRN
CCNC(=S)N/N=C/c1cc(I)c(OC(C)C)c(OC)c1	ZINC000108046837	569362814	/nfs/dbraw/zinc/36/28/14/569362814.db2.gz	DYEPUICDWPLHPZ-CAOOACKPSA-N	0	0	421.304	2.905	40	30		HFEBRN
N#Cc1ccc(OCC(=O)N2N=C(c3ccc(F)cc3)C[C@]2(O)C(F)(F)F)cc1	ZINC000408563615	569385845	/nfs/dbraw/zinc/38/58/45/569385845.db2.gz	QEERNENPYMPFKF-SFHVURJKSA-N	0	0	407.323	2.964	40	30		HFEBRN
CN1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccccn4)o3)sc2C1	ZINC000408580123	569385992	/nfs/dbraw/zinc/38/59/92/569385992.db2.gz	AKGGEXHKNVWSLZ-UHFFFAOYSA-N	0	0	412.500	2.783	40	30		HFEBRN
CN1CCc2c(C#N)c(NC(=O)CN3CCN(c4ccc(F)cc4)CC3)sc2C1	ZINC000408580596	569385999	/nfs/dbraw/zinc/38/59/99/569385999.db2.gz	CXBKEQXDZPFRAW-UHFFFAOYSA-N	0	0	413.522	2.507	40	30		HFEBRN
COCc1c(Br)c(C)n(CC(=O)Nc2ccccc2C)c(=O)c1C#N	ZINC000409368752	569386979	/nfs/dbraw/zinc/38/69/79/569386979.db2.gz	KTYLTSBLKVWIBV-UHFFFAOYSA-N	0	0	404.264	2.884	40	30		HFEBRN
CN(C)c1ncc(-c2ccc(C#N)cc2)c([C@@H]2CCCN(C(=O)Cn3cccn3)C2)n1	ZINC000257211858	569397736	/nfs/dbraw/zinc/39/77/36/569397736.db2.gz	CATLBTOZJWETAF-LJQANCHMSA-N	0	0	415.501	2.684	40	30		HFEBRN
CSc1ncc(CN2CCC[C@@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1	ZINC000585294101	571310303	/nfs/dbraw/zinc/31/03/03/571310303.db2.gz	OAXJBRMWRKEHBC-GOSISDBHSA-N	0	0	404.503	3.336	40	30		HFEBRN
CC1=C[C@@H](CNS(C)(=O)=O)[C@H](C(C)C)C[C@H]1CC(=O)NCc1ccc(C#N)cc1	ZINC000030881953	291218217	/nfs/dbraw/zinc/21/82/17/291218217.db2.gz	GCDAPAPRTQHAPD-ACRUOGEOSA-N	0	0	417.575	2.968	40	30	biogenic,in-vitro	HFEBRN
C=CCN(Cc1ccc(C(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1	ZINC000224470731	518779174	/nfs/dbraw/zinc/77/91/74/518779174.db2.gz	OTEZCYZBOOFJRO-FQEVSTJZSA-N	0	0	414.527	2.972	40	30		HFEBRN
C=CCN1CCN(C(=O)COC)[C@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O	ZINC000072351472	518862544	/nfs/dbraw/zinc/86/25/44/518862544.db2.gz	YDLIQNPFILGTFF-JOCHJYFZSA-N	0	0	408.498	2.777	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	ZINC000019015326	518864313	/nfs/dbraw/zinc/86/43/13/518864313.db2.gz	BMCLLHIRKWSTPX-PKTZIBPZSA-N	0	0	419.525	2.943	40	30		HFEBRN
CC(C)n1cc(C=NNc2nnc(SCC(=O)N[C@@H](C)c3ccccc3)[nH]2)cn1	ZINC000020910429	519930071	/nfs/dbraw/zinc/93/00/71/519930071.db2.gz	YTMLBDCJIOBADF-IEEVUCOHSA-N	0	0	412.523	2.998	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000032503737	523821217	/nfs/dbraw/zinc/82/12/17/523821217.db2.gz	CJYSFNNLUYAROX-BDNKIJGJSA-N	0	0	400.953	2.983	40	30		HFEBRN
COc1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101306776	524532996	/nfs/dbraw/zinc/53/29/96/524532996.db2.gz	MVPAXPYBSRXKFZ-QNFDFVDRSA-N	0	0	402.497	2.610	40	30		HFEBRN
Cc1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101312088	525218964	/nfs/dbraw/zinc/21/89/64/525218964.db2.gz	QUQRGKHJZGFHOJ-UGJKGHESSA-N	0	0	418.515	2.978	40	30		HFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)c1ccccc1	ZINC000101315288	527661341	/nfs/dbraw/zinc/66/13/41/527661341.db2.gz	RBVLGJOSDNYXEH-UGJKGHESSA-N	0	0	418.515	2.779	40	30		HFEBRN
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2[N+](=O)[O-])N2NN=NC2=N1	ZINC000035147386	557451583	/nfs/dbraw/zinc/45/15/83/557451583.db2.gz	FMJUZBPGXAVNJO-INIZCTEOSA-N	0	0	406.358	2.503	40	30		HFEBRN
C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1Cl	ZINC000408564813	557472339	/nfs/dbraw/zinc/47/23/39/557472339.db2.gz	FVWMZLIUESSCQY-UQIDSAAFSA-N	0	0	411.845	2.874	40	30		HFEBRN
Cc1ccc(Nc2nc(N=NCc3ccccc3O)nc(N3CCOCC3)n2)cc1	ZINC000004358512	557546051	/nfs/dbraw/zinc/54/60/51/557546051.db2.gz	LNZQBANDZPKLGJ-HYARGMPZSA-N	0	0	405.462	2.912	40	30		HFEBRN
O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccccc1I)[C@H]1C=C[C@@H]2CC1	ZINC000005024244	557627074	/nfs/dbraw/zinc/62/70/74/557627074.db2.gz	GVEOHOQTPSOLTP-IQEVEXTFSA-N	0	0	406.223	2.822	40	30		HFEBRN
CC(=O)C1=C(C)N=c2sc(=Cc3ccccc3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	ZINC000408729542	557785155	/nfs/dbraw/zinc/78/51/55/557785155.db2.gz	GOPYBNCXYRTOLY-VOSMRYOYSA-N	0	0	417.534	2.890	40	30		HFEBRN
COc1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1Br	ZINC000408730933	557793792	/nfs/dbraw/zinc/79/37/92/557793792.db2.gz	WJLUOJFLJIYOIS-UHFFFAOYSA-N	0	0	410.247	2.669	40	30		HFEBRN
COc1cc([C@@H]2NC(=N[N+](=O)[O-])NC(C)=C2C(C)=O)ccc1OCc1ccccc1	ZINC000408732716	557799745	/nfs/dbraw/zinc/79/97/45/557799745.db2.gz	XUZFQOJHWSAHNN-FQEVSTJZSA-N	0	0	410.430	2.919	40	30		HFEBRN
CC(C)=C1SC(=O)N=C1N=NC1NC(=O)[C@H](CC(=O)Nc2ccc(C)cc2)S1	ZINC000016779028	558806701	/nfs/dbraw/zinc/80/67/01/558806701.db2.gz	QIPAHQDMDMRAPE-LBPRGKRZSA-N	0	0	417.516	2.975	40	30		HFEBRN
CCOC(=O)[C@H](CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cccc(OC)c1	ZINC000017162082	558824531	/nfs/dbraw/zinc/82/45/31/558824531.db2.gz	JQSCPPQBDYRFTA-BEWREHSGSA-N	0	0	418.362	2.920	40	30		HFEBRN
CCOc1cc(/C=N/N2CCN(/N=C\c3ccc(O)c(OCC)c3)CC2)ccc1O	ZINC000017422731	558827514	/nfs/dbraw/zinc/82/75/14/558827514.db2.gz	JYQDERZCRVJOIC-REPVBDINSA-N	0	0	412.490	2.881	40	30		HFEBRN
CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccc(F)cc1	ZINC000100973759	559142368	/nfs/dbraw/zinc/14/23/68/559142368.db2.gz	RRLYTRNPZHGMJT-TXZCWDHISA-N	0	0	422.459	2.918	40	30		HFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)C1CC1	ZINC000101308439	559145043	/nfs/dbraw/zinc/14/50/43/559145043.db2.gz	QHJFOVKUSNHYDR-RFJJIOGSSA-N	0	0	404.435	2.717	40	30		HFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)C1CC1	ZINC000101311431	559145519	/nfs/dbraw/zinc/14/55/19/559145519.db2.gz	VLAPYUISKPAMPQ-JVBYBSERSA-N	0	0	404.435	2.717	40	30		HFEBRN
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	ZINC000101316896	559146105	/nfs/dbraw/zinc/14/61/05/559146105.db2.gz	SKZOQSCKAPYVMB-PACUVWJTSA-N	0	0	412.842	2.980	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000118917824	559205816	/nfs/dbraw/zinc/20/58/16/559205816.db2.gz	ZWEFPCOQVDIOJD-PMZNRXFLSA-N	0	0	418.530	2.598	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccccc3)C2)s1	ZINC000225517153	559272021	/nfs/dbraw/zinc/27/20/21/559272021.db2.gz	SOATZWKJSOPRKN-ZDUSSCGKSA-N	0	0	424.573	2.856	40	30		HFEBRN
CCOC(=O)Oc1ccc2c3c1O[C@H]1C(=O)C=C[C@@H]4[C@@H](C2)N(C(=O)OCC)CC[C@]314	ZINC000253504994	560038407	/nfs/dbraw/zinc/03/84/07/560038407.db2.gz	OIMGGBNBEIKFKD-XJWDEFRUSA-N	0	0	413.426	2.763	40	30	biogenic,in-vitro	HFEBRN
COc1cc(/C=N/NS(C)(=O)=O)cc(Br)c1OCc1ccccc1	ZINC000408862324	560648128	/nfs/dbraw/zinc/64/81/28/560648128.db2.gz	FFFZKLBNAROFBS-VCHYOVAHSA-N	0	0	413.293	2.920	40	30		HFEBRN
O=S(=O)(N/N=C/c1cccc(OS(=O)(=O)c2ccccc2)c1)c1ccccc1	ZINC000408897606	560651620	/nfs/dbraw/zinc/65/16/20/560651620.db2.gz	YWGJXSTUVQZBBC-HMMYKYKNSA-N	0	0	416.480	2.767	40	30		HFEBRN
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)C(=O)NC1=S	ZINC000408902977	560652303	/nfs/dbraw/zinc/65/23/03/560652303.db2.gz	SYLLYRSLZOVUQP-LDADJPATSA-N	0	0	403.463	2.950	40	30		HFEBRN
C=CCOc1ccc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1Br	ZINC000408903792	560652563	/nfs/dbraw/zinc/65/25/63/560652563.db2.gz	ZFFLCRXHGCPOKH-FMIVXFBMSA-N	0	0	407.289	2.827	40	30		HFEBRN
CN(C)c1ccc(N=C2S/C(=C\c3ccc(OCC(N)=O)cc3)C(=O)N2C)cc1	ZINC000408965598	560659112	/nfs/dbraw/zinc/65/91/12/560659112.db2.gz	WFQWYSMZOZAMHD-AQEWOIMGSA-N	0	0	410.499	2.851	40	30		HFEBRN
C#CCN1C(=O)S/C(=C/c2cc(Br)ccc2OCC(=O)OC)C1=O	ZINC000409042642	560669062	/nfs/dbraw/zinc/66/90/62/560669062.db2.gz	NXRUVKDHBUTYRQ-MDWZMJQESA-N	0	0	410.245	2.670	40	30		HFEBRN
CC[C@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	ZINC000409212016	560695432	/nfs/dbraw/zinc/69/54/32/560695432.db2.gz	LJELAQWWFQNRQI-KPENOIPVSA-N	0	0	404.444	2.976	40	30		HFEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)cc1OC	ZINC000409212388	560695649	/nfs/dbraw/zinc/69/56/49/560695649.db2.gz	LTDISJVIOIAFEB-YVLHZVERSA-N	0	0	403.456	2.943	40	30		HFEBRN
C/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)NNS(=O)(=O)c1ccccc1	ZINC000409364746	560715251	/nfs/dbraw/zinc/71/52/51/560715251.db2.gz	YOYHOHXTVAYBMS-BQYQJAHWSA-N	0	0	408.295	2.775	40	30		HFEBRN
Cc1c(/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c(=O)n(-c2ccccc2)n1C	ZINC000100503061	560850324	/nfs/dbraw/zinc/85/03/24/560850324.db2.gz	RMFKHNFCLLMFGL-HZHRSRAPSA-N	0	0	421.457	2.980	40	30		HFEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@@H]4C(=O)C5=C(O)CC[C@@]3(C)[C@@]54C#N)[C@@H]1CC[C@@]21CCC(=O)O1	ZINC000119257898	560871171	/nfs/dbraw/zinc/87/11/71/560871171.db2.gz	NZCAVZYUHDBHGW-HDKPGUNPSA-N	0	0	411.498	2.573	40	30		HFEBRN
Cc1ccc([N+](=O)[O-])cc1N([C@H](C)C(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	ZINC000220386211	568505378	/nfs/dbraw/zinc/50/53/78/568505378.db2.gz	VGCSHXOTHZWBJS-CQSZACIVSA-N	0	0	416.459	2.763	40	30		HFEBRN
CCOC(=O)[C@@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@@H]1S(=O)(=O)c1ccc(C)cc1	ZINC000218164619	568926908	/nfs/dbraw/zinc/92/69/08/568926908.db2.gz	KBOSWTUQJDJAMR-ZJOUEHCJSA-N	0	0	413.451	2.737	40	30		HFEBRN
C=CCn1c(C)cn2c1nc1c2c(=O)n(Cc2ccc(Cl)cc2Cl)c(=O)n1C	ZINC000006444619	568967738	/nfs/dbraw/zinc/96/77/38/568967738.db2.gz	ZGCHOSRYUFSDTR-UHFFFAOYSA-N	0	0	418.284	2.999	40	30		HFEBRN
C=CCN(c1ccc(C(=O)NCc2nc(-c3cccs3)no2)cc1)S(C)(=O)=O	ZINC000218393912	569039217	/nfs/dbraw/zinc/03/92/17/569039217.db2.gz	CXTATIGNCGHPBC-UHFFFAOYSA-N	0	0	418.500	2.680	40	30		HFEBRN
C=CCOc1cccc(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)c1	ZINC000219439066	569039420	/nfs/dbraw/zinc/03/94/20/569039420.db2.gz	LKNWTKNPQQBOBW-UHFFFAOYSA-N	0	0	400.456	2.815	40	30		HFEBRN
C[C@@H]1CN(c2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)C[C@H](C)O1	ZINC000036627717	569211155	/nfs/dbraw/zinc/21/11/55/569211155.db2.gz	HBLPKTIEIOPWIS-GASCZTMLSA-N	0	0	416.503	2.611	40	30		HFEBRN
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)[C@@H]2C[C@H]2C)CCO1	ZINC000253591356	569318214	/nfs/dbraw/zinc/31/82/14/569318214.db2.gz	MNBUSEMZFWDTOZ-KPCPBYSCSA-N	0	0	419.525	2.847	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CCCN(c1ccccc1)S(C)(=O)=O	ZINC000008492517	569341675	/nfs/dbraw/zinc/34/16/75/569341675.db2.gz	WDXCABZLFBSDJO-UHFFFAOYSA-N	0	0	415.515	2.787	40	30		HFEBRN
CC(=O)N[C@@H]1CCCC[C@]12CN(Cc1ccc(C#N)cc1Br)CCO2	ZINC000306129727	569386144	/nfs/dbraw/zinc/38/61/44/569386144.db2.gz	ILDPWBIOEINSFG-MOPGFXCFSA-N	0	0	406.324	2.970	40	30		HFEBRN
COCc1c(Br)c(C)n(CC(=O)Nc2ccc(OC)cc2)c(=O)c1C#N	ZINC000409371330	569387234	/nfs/dbraw/zinc/38/72/34/569387234.db2.gz	HNMSHLGOPCKQQI-UHFFFAOYSA-N	0	0	420.263	2.585	40	30		HFEBRN
COc1c(CN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)c(C)nn1C	ZINC000585294707	571308105	/nfs/dbraw/zinc/30/81/05/571308105.db2.gz	UHSYMKRKWSHXHK-KRWDZBQOSA-N	0	0	409.519	3.541	40	30		HFEBRN
CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1cccs1	ZINC000033733156	518452909	/nfs/dbraw/zinc/45/29/09/518452909.db2.gz	IVYRNMKHAPYYJH-ATVHPVEESA-N	0	0	410.477	2.513	40	30		HFEBRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000033849005	518657634	/nfs/dbraw/zinc/65/76/34/518657634.db2.gz	LVPCBECJXWCROK-JKROYUKMSA-N	0	0	404.459	2.551	40	30		HFEBRN
C=CC(C)(C)[C@]12C=C(OC)C(=O)N3[C@@H](C(C)C)C(=O)N[C@]31N(OC)c1ccccc12	ZINC000072320098	518682023	/nfs/dbraw/zinc/68/20/23/518682023.db2.gz	KANZNGGFUBNDNY-NMNUPHIUSA-N	0	0	411.502	2.699	40	30	biogenic,in-vitro	HFEBRN
C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(Cl)c1	ZINC000022269298	518926108	/nfs/dbraw/zinc/92/61/08/518926108.db2.gz	XXNZAFIPLNOQOZ-SFHVURJKSA-N	0	0	422.934	2.931	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)s1	ZINC000224031829	519087639	/nfs/dbraw/zinc/08/76/39/519087639.db2.gz	GTNUALJLSNTQQK-SNVBAGLBSA-N	0	0	416.525	2.749	40	30		HFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccc(O)cc1	ZINC000033834346	520209250	/nfs/dbraw/zinc/20/92/50/520209250.db2.gz	IBZZJWFXJTYKFS-JLBUNGTFSA-N	0	0	413.470	2.958	40	30		HFEBRN
CO[C@]12C[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]3(O)[C@@H]3CCC4=CC(=O)CC[C@]4(CO1)[C@H]32	ZINC000118936475	521774475	/nfs/dbraw/zinc/77/44/75/521774475.db2.gz	PGKJNAXCLTZKDU-SLAPSGMLSA-N	0	0	414.498	2.696	40	30		HFEBRN
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	ZINC000032634511	521899006	/nfs/dbraw/zinc/89/90/06/521899006.db2.gz	OSQBKDSUXJBCCL-UHMJFHRWSA-N	0	0	416.952	2.996	40	30		HFEBRN
COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@H]1c1ccc(C(=O)OC)cc1	ZINC000035323734	523797024	/nfs/dbraw/zinc/79/70/24/523797024.db2.gz	WJRHZCBDYKCPQM-MRXNPFEDSA-N	0	0	401.440	2.759	40	30		HFEBRN
COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000032507656	524380294	/nfs/dbraw/zinc/38/02/94/524380294.db2.gz	NFOSNHFWFLLFLN-YHRORPSNSA-N	0	0	416.952	2.996	40	30		HFEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318638	524383832	/nfs/dbraw/zinc/38/38/32/524383832.db2.gz	XEWMXWBCFDRJSC-XJUSPUEMSA-N	0	0	416.524	2.539	40	30		HFEBRN
Cc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101305493	524916099	/nfs/dbraw/zinc/91/60/99/524916099.db2.gz	DGJFSYINUCNRHM-ZYGCFWSJSA-N	0	0	400.525	2.839	40	30		HFEBRN
COc1cccc(/C=N/N2CCN(/N=C/c3cccc(OC)c3OC)CC2)c1OC	ZINC000001700792	525772894	/nfs/dbraw/zinc/77/28/94/525772894.db2.gz	PLYKDSCXBNJMKN-DFEHQXHXSA-N	0	0	412.490	2.707	40	30		HFEBRN
N#CC1=C([O-])N=C(NC(=O)c2ccccc2)NC12CC[NH+](Cc1ccccc1)CC2	ZINC000020673358	526511252	/nfs/dbraw/zinc/51/12/52/526511252.db2.gz	VYDUOAYKPFDUNZ-IBGZPJMESA-N	0	0	401.470	2.652	40	30		HFEBRN
Cn1c2nc(N=NCc3ccccc3)n(Cc3ccccc3Cl)c2c(=O)n(C)c1=O	ZINC000010327496	527121725	/nfs/dbraw/zinc/12/17/25/527121725.db2.gz	UIHMZNWANICTHK-FMCGGJTJSA-N	0	0	422.876	2.581	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000000608283	557019021	/nfs/dbraw/zinc/01/90/21/557019021.db2.gz	ITRJWOMZKQRYTA-AZAFNYDCSA-N	0	0	402.487	2.561	40	30		HFEBRN
Cn1c2cc(Br)c(C=NNc3ccc([N+](=O)[O-])cc3)cc2n(C)c1=O	ZINC000006925480	557730484	/nfs/dbraw/zinc/73/04/84/557730484.db2.gz	UBWHDLJXMXIJDP-GIJQJNRQSA-N	0	0	404.224	2.994	40	30		HFEBRN
CC(=NNc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1ccc(F)cc1	ZINC000408725430	557779347	/nfs/dbraw/zinc/77/93/47/557779347.db2.gz	GGFSNSPDBGDDDJ-JFLMPSFJSA-N	0	0	407.453	2.849	40	30		HFEBRN
Brc1ccc(C=NN=c2nc(N3CCCC3)[nH]c(N3CCCC3)n2)o1	ZINC000408727809	557782955	/nfs/dbraw/zinc/78/29/55/557782955.db2.gz	SEEWUUJDNOLQAA-WOJGMQOQSA-N	0	0	406.288	2.874	40	30		HFEBRN
N/N=C1/C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@H]1c1nc2ccccc2o1	ZINC000008655869	557798850	/nfs/dbraw/zinc/79/88/50/557798850.db2.gz	MCQVCSPRKTXCTO-ODSPIHKRSA-N	0	0	417.208	2.675	40	30		HFEBRN
COc1cc([C@H]2NC(=N[N+](=O)[O-])NC(C)=C2C(C)=O)ccc1OCc1ccccc1	ZINC000408732717	557799742	/nfs/dbraw/zinc/79/97/42/557799742.db2.gz	XUZFQOJHWSAHNN-HXUWFJFHSA-N	0	0	410.430	2.919	40	30		HFEBRN
Cc1cccc(Cn2c(N=NCc3ccc(Cl)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000010103139	557854966	/nfs/dbraw/zinc/85/49/66/557854966.db2.gz	AEDUHAZEKBXODP-FOKLQQMPSA-N	0	0	422.876	2.879	40	30		HFEBRN
CC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	ZINC000015188241	558727266	/nfs/dbraw/zinc/72/72/66/558727266.db2.gz	LMBUQKHBDJVUQX-YWFITGJYSA-N	0	0	423.563	2.952	40	30		HFEBRN
COc1ccc(/C=N/N2CCN(/N=C\c3ccc(OC)c(OC)c3)CC2)cc1OC	ZINC000017422503	558827499	/nfs/dbraw/zinc/82/74/99/558827499.db2.gz	FWAKOWKZXOFNHS-REPVBDINSA-N	0	0	412.490	2.707	40	30		HFEBRN
N#Cc1ccccc1NC(=O)CSC(=S)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2	ZINC000013572789	558843957	/nfs/dbraw/zinc/84/39/57/558843957.db2.gz	VZJWUPAMJSOWSA-ZBFHGGJFSA-N	0	0	424.551	2.796	40	30		HFEBRN
COc1ccc2c(c1)OC1(CCN(CC(=O)Nc3nnc(C)s3)CC1)CC2=O	ZINC000019288333	558861338	/nfs/dbraw/zinc/86/13/38/558861338.db2.gz	FWROSPWZHYSYNV-UHFFFAOYSA-N	0	0	402.476	2.943	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000095915206	559088927	/nfs/dbraw/zinc/08/89/27/559088927.db2.gz	IIMHMXXKBCBRDS-FBILQTODSA-N	0	0	422.478	2.809	40	30		HFEBRN
Cc1ccc(CN2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301632	559144670	/nfs/dbraw/zinc/14/46/70/559144670.db2.gz	KZBUOBVAZPLXRD-NJOYMBDGSA-N	0	0	414.552	2.835	40	30		HFEBRN
Cc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301617	559144701	/nfs/dbraw/zinc/14/47/01/559144701.db2.gz	AQHHIBYZZPADJI-XJUSPUEMSA-N	0	0	400.525	2.906	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000101305954	559144969	/nfs/dbraw/zinc/14/49/69/559144969.db2.gz	ZTNXOJMRWWNVBR-SFEXGQDGSA-N	0	0	404.488	2.670	40	30		HFEBRN
Cc1ccccc1N1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101311985	559145528	/nfs/dbraw/zinc/14/55/28/559145528.db2.gz	VEQZHRJTAIYHRF-CQOSDQHZSA-N	0	0	400.525	2.839	40	30		HFEBRN
Cc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101312037	559145557	/nfs/dbraw/zinc/14/55/57/559145557.db2.gz	ANXYAPAEGDWHHL-ZYGCFWSJSA-N	0	0	416.524	2.675	40	30		HFEBRN
COc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318336	559146316	/nfs/dbraw/zinc/14/63/16/559146316.db2.gz	PKGBRBMYIGYRSH-ZYGCFWSJSA-N	0	0	416.524	2.606	40	30		HFEBRN
N#C[C@H](C(=O)C(=NNc1nc(=S)[nH]n1N)[C@H](C#N)c1ccccc1)c1ccccc1	ZINC000104286286	559159858	/nfs/dbraw/zinc/15/98/58/559159858.db2.gz	GQWCRHUVCJUWCU-KFFOMANRSA-N	0	0	416.470	2.606	40	30		HFEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N\O)[C@]1(O)CC[C@@H]2C1=COC(=O)C1	ZINC000118917622	559205732	/nfs/dbraw/zinc/20/57/32/559205732.db2.gz	SLLODQQGCJRULY-MNLJJXECSA-N	0	0	419.518	2.507	40	30		HFEBRN
CCOC([O-])=C([N+]#N)C(=O)Nc1cnn(-c2ccccc2)c(=O)c1Br	ZINC000136492710	559290197	/nfs/dbraw/zinc/29/01/97/559290197.db2.gz	REOFTCUYZDAMHN-UHFFFAOYSA-O	0	0	407.204	2.550	40	30		HFEBRN
CS(=O)(=O)c1ccc(-c2c[nH]c([C@@H]3COCCN3Cc3cccc(C#N)c3)n2)cc1	ZINC000072322009	560076387	/nfs/dbraw/zinc/07/63/87/560076387.db2.gz	KHPVVHHNNPGEEX-NRFANRHFSA-N	0	0	422.510	2.925	40	30	biogenic,in-vitro	HFEBRN
COc1ccccc1NC(=S)N/N=C/c1cc(OC)c(OC(C)=O)c(OC)c1	ZINC000003318274	560592348	/nfs/dbraw/zinc/59/23/48/560592348.db2.gz	FTKAFRAQBVQVBN-RGVLZGJSSA-N	0	0	403.460	2.958	40	30		HFEBRN
COc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)ccc1O	ZINC000005445616	560626301	/nfs/dbraw/zinc/62/63/01/560626301.db2.gz	YQSFQLKGMUOCSF-LJQANCHMSA-N	0	0	413.426	2.598	40	30		HFEBRN
C#CCOc1c(Cl)cc(C=C2C(=O)NC(=S)N(CC=C)C2=O)cc1OCC	ZINC000408902967	560652324	/nfs/dbraw/zinc/65/23/24/560652324.db2.gz	STRLBTYHMQBWQU-UKTHLTGXSA-N	0	0	404.875	2.563	40	30		HFEBRN
O=C(COc1ccc(/C=C2/SC(=Nc3ccccc3)NC2=O)cc1)N1CCOCC1	ZINC000409018436	560666032	/nfs/dbraw/zinc/66/60/32/560666032.db2.gz	WULWCVFIWXNGIK-XMHGGMMESA-N	0	0	423.494	2.816	40	30		HFEBRN
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(C)C2=O)cc1Br	ZINC000409194582	560690030	/nfs/dbraw/zinc/69/00/30/560690030.db2.gz	PHFLTROQGLWMDX-YRNVUSSQSA-N	0	0	414.053	2.746	40	30		HFEBRN
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)NCc1ccccc1	ZINC000409330898	560710353	/nfs/dbraw/zinc/71/03/53/560710353.db2.gz	MLEORCBSMWRCGX-UHFFFAOYSA-N	0	0	421.526	2.803	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](C)C2)[C@]12c1ccccc1N(CC(C)C)C2=O	ZINC000010339243	560768371	/nfs/dbraw/zinc/76/83/71/560768371.db2.gz	SWMMGQJPSYQXAV-JBEBIEQOSA-N	0	0	424.497	2.944	40	30		HFEBRN
C=CCN1CCN([C@H](c2nnnn2CCC(C)C)c2cccc(OC)c2OC)CC1	ZINC000019447010	560873112	/nfs/dbraw/zinc/87/31/12/560873112.db2.gz	FIUMSJMULYEKPT-FQEVSTJZSA-N	0	0	414.554	2.629	40	30		HFEBRN
C=CCN1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(F)cc2)CC1	ZINC000019556052	560874102	/nfs/dbraw/zinc/87/41/02/560874102.db2.gz	AZPTWGBEKLAHHP-JOCHJYFZSA-N	0	0	422.508	2.762	40	30		HFEBRN
Cc1ccc([N+](=O)[O-])cc1N([C@@H](C)C(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	ZINC000220386138	568505390	/nfs/dbraw/zinc/50/53/90/568505390.db2.gz	VGCSHXOTHZWBJS-AWEZNQCLSA-N	0	0	416.459	2.763	40	30		HFEBRN
CCOCCCNC(=S)NCCNc1nc2ccc(OCC)cc2cc1C#N	ZINC000020151253	568590513	/nfs/dbraw/zinc/59/05/13/568590513.db2.gz	WLXZDUMUCXTMCW-UHFFFAOYSA-N	0	0	401.536	2.808	40	30		HFEBRN
COc1ccc([C@H](CC(=O)Nc2ccc(C3(C#N)CC3)cc2)NS(C)(=O)=O)cc1	ZINC000225953737	568688721	/nfs/dbraw/zinc/68/87/21/568688721.db2.gz	UWASZLFYIFLBEB-IBGZPJMESA-N	0	0	413.499	2.869	40	30		HFEBRN
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@H](C(=O)Nc2cccc(C#N)c2)C1	ZINC000260746568	568737204	/nfs/dbraw/zinc/73/72/04/568737204.db2.gz	SMWOXJVRPAWCKX-KRWDZBQOSA-N	0	0	413.499	2.915	40	30		HFEBRN
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CC(=O)NCc3cccs3)C2)c1	ZINC000585095920	568742320	/nfs/dbraw/zinc/74/23/20/568742320.db2.gz	UKUZBYWPWQKYGN-SFHVURJKSA-N	0	0	405.483	2.720	40	30		HFEBRN
CCNC(=S)N/N=C/c1cn(CC(=O)Nc2ccc3c(c2)OCO3)c2ccccc12	ZINC000003643069	568865752	/nfs/dbraw/zinc/86/57/52/568865752.db2.gz	OZCMNHZNLJZUQT-AUEPDCJTSA-N	0	0	423.498	2.827	40	30		HFEBRN
COc1ccc(/C=N\OCc2nc3c4c(C)c(C)n(CCCO)c4ncn3n2)cc1	ZINC000095101282	568934414	/nfs/dbraw/zinc/93/44/14/568934414.db2.gz	JPDVOSMHQRQVOG-KSEXSDGBSA-N	0	0	408.462	2.638	40	30		HFEBRN
NC(=O)c1ccccc1OCc1nc2ccccc2c(=O)n1/N=C/c1ccc(O)cc1	ZINC000006931737	568936863	/nfs/dbraw/zinc/93/68/63/568936863.db2.gz	IOHGDYCDPYCBLO-DHRITJCHSA-N	0	0	414.421	2.662	40	30		HFEBRN
C=CCOc1cccc(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c1	ZINC000010009234	568987727	/nfs/dbraw/zinc/98/77/27/568987727.db2.gz	KEKTWCKWUIQCLC-IBGZPJMESA-N	0	0	402.472	2.807	40	30		HFEBRN
C=CCn1cc(CN2CCN(c3ccccc3[C@H](O)c3nccn3C)CC2)c(C)n1	ZINC000012143378	568993888	/nfs/dbraw/zinc/99/38/88/568993888.db2.gz	KNUOXUHNHPCQMX-QFIPXVFZSA-N	0	0	406.534	2.515	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1cc(NS(C)(=O)=O)ccc1Cl	ZINC000216280010	569009246	/nfs/dbraw/zinc/00/92/46/569009246.db2.gz	RMZUEHHOIJWHDL-UHFFFAOYSA-N	0	0	407.879	2.880	40	30		HFEBRN
C=CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CN(C(=O)C(C)C)CCO1	ZINC000019085877	569017719	/nfs/dbraw/zinc/01/77/19/569017719.db2.gz	QVIXPDQYJMVQPY-XMMPIXPASA-N	0	0	407.514	2.847	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O	ZINC000019015510	569017740	/nfs/dbraw/zinc/01/77/40/569017740.db2.gz	XFWIFEAEWUAJCC-GOTSBHOMSA-N	0	0	419.525	2.943	40	30		HFEBRN
N#Cc1cccc(NC(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	ZINC000035292174	569025386	/nfs/dbraw/zinc/02/53/86/569025386.db2.gz	VUSISUVJLJTAHL-UHFFFAOYSA-N	0	0	400.398	2.940	40	30		HFEBRN
C=CCOc1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)cc1	ZINC000219988739	569039555	/nfs/dbraw/zinc/03/95/55/569039555.db2.gz	WRGTYXLMJJHQCJ-UHFFFAOYSA-N	0	0	402.472	2.525	40	30		HFEBRN
COC(=O)c1sc(NC(=S)NC(=O)c2ccc3nsnc3c2)c(C#N)c1C	ZINC000057315898	569383176	/nfs/dbraw/zinc/38/31/76/569383176.db2.gz	RXMAHKINFJPLDZ-UHFFFAOYSA-N	0	0	417.497	2.846	40	30		HFEBRN
COCc1cc(C)n(CC(=O)Nc2ccc(Br)cc2C)c(=O)c1C#N	ZINC000408599144	569386003	/nfs/dbraw/zinc/38/60/03/569386003.db2.gz	FGVWHLQPHRUGII-UHFFFAOYSA-N	0	0	404.264	2.884	40	30		HFEBRN
Cc1sc(NC(=O)CN2CCN(Cc3ccc4c(c3)OCO4)CC2)c(C#N)c1C	ZINC000019824018	569430601	/nfs/dbraw/zinc/43/06/01/569430601.db2.gz	ZROJELBWCIIYTF-UHFFFAOYSA-N	0	0	412.515	2.722	40	30		HFEBRN
CC(=O)O[C@H]1C[C@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2	ZINC000004212924	291216346	/nfs/dbraw/zinc/21/63/46/291216346.db2.gz	PHHROXLDZHUIGO-RGBOINFLSA-N	0	0	424.490	2.742	40	30	biogenic,in-vitro	HFEBRN
COc1cc(=O)oc(/C(C)=C/[C@](C)(O)[C@H](O)/C(C)=C/[C@]2(C)O[C@H](C)[C@@]3(C)O[C@H]32)c1C	ZINC000252515237	291222746	/nfs/dbraw/zinc/22/27/46/291222746.db2.gz	HYVHGKDHDRBYPY-XZIGNYAZSA-N	0	0	420.502	2.753	40	30	biogenic,in-vitro	HFEBRN
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000032504018	519572615	/nfs/dbraw/zinc/57/26/15/519572615.db2.gz	XJSYKIOABFBMNM-YKHTYXQRSA-N	0	0	400.953	2.983	40	30		HFEBRN
CC(C)CCn1c(N=NCc2ccccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306639	519700428	/nfs/dbraw/zinc/70/04/28/519700428.db2.gz	VKUDXFXIISBMGB-SRZZPIQSSA-N	0	0	402.886	2.579	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000118930575	519755242	/nfs/dbraw/zinc/75/52/42/519755242.db2.gz	IKJVLEFNIBROAJ-PMZNRXFLSA-N	0	0	418.530	2.598	40	30		HFEBRN
CCCC1=CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1c(C)cc(OC)cc1O)[C@H](O)C2	ZINC000035465733	519893616	/nfs/dbraw/zinc/89/36/16/519893616.db2.gz	MXJRGHQPKCPBAN-GCJKJVERSA-N	0	0	402.443	2.969	40	30	biogenic,in-vitro	HFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(OC)c1	ZINC000033936341	520501035	/nfs/dbraw/zinc/50/10/35/520501035.db2.gz	QAMUWEZAPWJTKM-LWLIDHTLSA-N	0	0	413.470	2.871	40	30		HFEBRN
CCOc1ccccc1[C@H]1c2c(N)nc(N3CCOCC3)nc2NC2=C1C(=O)CCC2	ZINC000020635596	521591758	/nfs/dbraw/zinc/59/17/58/521591758.db2.gz	KIVNPPHYAXDSKG-GOSISDBHSA-N	0	0	421.501	2.859	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)c1	ZINC000032504713	524335370	/nfs/dbraw/zinc/33/53/70/524335370.db2.gz	VSJHDCJGOHITQZ-YTCPRFGJSA-N	0	0	414.552	2.835	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)c1	ZINC000032504657	524335440	/nfs/dbraw/zinc/33/54/40/524335440.db2.gz	IDSNFQWHIPDLMI-SCQYRGFBSA-N	0	0	418.515	2.978	40	30		HFEBRN
O=C1CCCC2=C1[C@@H](c1ccc(Cl)cc1)c1c(=O)[nH]c(N3CCOCC3)nc1N2	ZINC000020673825	526966613	/nfs/dbraw/zinc/96/66/13/526966613.db2.gz	YMMJBHYNKJWALR-MRXNPFEDSA-N	0	0	412.877	2.824	40	30		HFEBRN
Cn1c2nc(N=NCc3ccc(Cl)cc3)n(Cc3ccccc3)c2c(=O)n(C)c1=O	ZINC000034367271	527120947	/nfs/dbraw/zinc/12/09/47/527120947.db2.gz	ZVADSUILRWKECD-FMCGGJTJSA-N	0	0	422.876	2.581	40	30		HFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1ccc(O)cc1	ZINC000004765517	557596238	/nfs/dbraw/zinc/59/62/38/557596238.db2.gz	VCBASRSLEQYOGP-QHLBDZCJSA-N	0	0	413.470	2.957	40	30		HFEBRN
C=CCOc1cccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)c1	ZINC000408703139	557728289	/nfs/dbraw/zinc/72/82/89/557728289.db2.gz	NRKQLWSAZYCKJY-UHFFFAOYSA-N	0	0	404.488	2.660	40	30		HFEBRN
C/N=C1\S/C(=C\c2cc(I)cc(OC)c2O)C(=O)N1C	ZINC000006947116	557731020	/nfs/dbraw/zinc/73/10/20/557731020.db2.gz	HGLKNUPGCWOZGC-ANKWJQRPSA-N	0	0	404.229	2.537	40	30		HFEBRN
COc1ccc(C=CC(=O)N=C(NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1	ZINC000014729861	558665008	/nfs/dbraw/zinc/66/50/08/558665008.db2.gz	APLPNYOBHMZYLU-RMKNXTFCSA-N	0	0	419.489	2.665	40	30		HFEBRN
COc1cc(/C=N/N=C2\NC(=O)CS2)ccc1Oc1ccc([N+](=O)[O-])cc1C#N	ZINC000016214982	558779068	/nfs/dbraw/zinc/77/90/68/558779068.db2.gz	JIBLNFJWBCXLCA-AWQFTUOYSA-N	0	0	411.399	2.820	40	30		HFEBRN
O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccco2)ccc1N=NCc1ccccn1	ZINC000017125981	558823323	/nfs/dbraw/zinc/82/33/23/558823323.db2.gz	BQMOAICCXBJMCA-YBFXNURJSA-N	0	0	401.404	2.507	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000017287316	558826538	/nfs/dbraw/zinc/82/65/38/558826538.db2.gz	XCOPDCRBAKMLDQ-GFAMEGBGSA-N	0	0	416.514	2.807	40	30		HFEBRN
C=CCN1C(=O)C[C@H](c2ccccc2)C12CCN(C(=O)c1cccc(=O)n1C)CC2	ZINC000585113189	559031123	/nfs/dbraw/zinc/03/11/23/559031123.db2.gz	IIRUZPYNVJHSAM-LJQANCHMSA-N	0	0	405.498	2.562	40	30		HFEBRN
Cc1nc(Nc2nc(C(=O)N3CCCC3)cs2)cc([C@H]2CCCN(CC#N)C2)n1	ZINC000585294446	559127031	/nfs/dbraw/zinc/12/70/31/559127031.db2.gz	RPJQWRVMNVSSKS-HNNXBMFYSA-N	0	0	411.535	2.924	40	30		HFEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000101300449	559144613	/nfs/dbraw/zinc/14/46/13/559144613.db2.gz	WYHMBAYLASQSLP-OOADYSHXSA-N	0	0	420.487	2.506	40	30		HFEBRN
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1	ZINC000101302865	559144757	/nfs/dbraw/zinc/14/47/57/559144757.db2.gz	OHCPHPSIMRFATG-ZYGCFWSJSA-N	0	0	424.588	2.771	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000101306399	559144975	/nfs/dbraw/zinc/14/49/75/559144975.db2.gz	SMJKNEGAJIZQIQ-JDGZLABWSA-N	0	0	400.525	2.526	40	30		HFEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	ZINC000101306613	559145116	/nfs/dbraw/zinc/14/51/16/559145116.db2.gz	PKBFLIZPVDIMDM-LNQCCUSDSA-N	0	0	418.515	2.665	40	30		HFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1)C1CC1	ZINC000101315684	559145910	/nfs/dbraw/zinc/14/59/10/559145910.db2.gz	GUGCKBVPENKQTQ-RFJJIOGSSA-N	0	0	420.434	2.597	40	30		HFEBRN
C=CCNC(=O)N1CCC(O)(c2csc(CN3CCc4ccccc4C3)n2)CC1	ZINC000225474199	560043248	/nfs/dbraw/zinc/04/32/48/560043248.db2.gz	NXXGFVXPLYWMBL-UHFFFAOYSA-N	0	0	412.559	2.880	40	30	biogenic,in-vitro	HFEBRN
C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1cc(OC)c(OC)cc1OC	ZINC000004944626	560616485	/nfs/dbraw/zinc/61/64/85/560616485.db2.gz	DTKVTZDFFLJEGF-LBPRGKRZSA-N	0	0	417.487	2.558	40	30		HFEBRN
CCOc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(=O)OC)ccc1O	ZINC000005444450	560626314	/nfs/dbraw/zinc/62/63/14/560626314.db2.gz	ZUMBGWIZYFJSJA-IBGZPJMESA-N	0	0	411.410	2.542	40	30		HFEBRN
COCCN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccccc1	ZINC000408962034	560658425	/nfs/dbraw/zinc/65/84/25/560658425.db2.gz	FVFOIDBLAHFFJM-FQGQUVFJSA-N	0	0	411.483	2.801	40	30		HFEBRN
CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(Br)c(OCC#N)c(OC)c1	ZINC000408984284	560661963	/nfs/dbraw/zinc/66/19/63/560661963.db2.gz	GJNNUTSQZRFWQJ-AWEZNQCLSA-N	0	0	424.251	2.551	40	30		HFEBRN
CCCCN1C(=O)S/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O	ZINC000409127743	560681275	/nfs/dbraw/zinc/68/12/75/560681275.db2.gz	RDNZPOCGPCINBN-PTNGSMBKSA-N	0	0	411.505	2.791	40	30		HFEBRN
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccc(OC)c(Br)c1	ZINC000409143417	560684252	/nfs/dbraw/zinc/68/42/52/560684252.db2.gz	CANFZLGKCLHGLC-CQSZACIVSA-N	0	0	408.248	2.922	40	30		HFEBRN
CCOC(=O)COc1cc(CN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])ccc1OC	ZINC000409208372	560691828	/nfs/dbraw/zinc/69/18/28/560691828.db2.gz	BEOYWQAPYBTISV-GRSHGNNSSA-N	0	0	418.362	2.900	40	30		HFEBRN
COc1cc(OC)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br	ZINC000409344199	560712003	/nfs/dbraw/zinc/71/20/03/560712003.db2.gz	JJQLBZPDPSVWCF-UHFFFAOYSA-N	0	0	404.220	2.764	40	30		HFEBRN
CC(=O)Oc1ccc(Br)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409355871	560714481	/nfs/dbraw/zinc/71/44/81/560714481.db2.gz	FAHLANKAQKDBDN-UHFFFAOYSA-N	0	0	402.204	2.672	40	30		HFEBRN
C=CCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)N=C(SCCC)NN32)cc1	ZINC000588227137	560743327	/nfs/dbraw/zinc/74/33/27/560743327.db2.gz	OODWKSOEXQSROV-FQEVSTJZSA-N	0	0	406.511	2.538	40	30		HFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccccc3OCCC)N2N1	ZINC000588227115	560743354	/nfs/dbraw/zinc/74/33/54/560743354.db2.gz	NBDWHBOPPACOJM-FQEVSTJZSA-N	0	0	406.511	2.538	40	30		HFEBRN
C=CCN1CCN([C@H](c2nnnn2C2CCCC2)c2ccc(OC)c(OC)c2)CC1	ZINC000019559939	560874092	/nfs/dbraw/zinc/87/40/92/560874092.db2.gz	IIDKSIBGFKSTBJ-NRFANRHFSA-N	0	0	412.538	2.698	40	30		HFEBRN
C=CCN1CCN([C@@H](c2nnnn2Cc2ccccc2)c2ccccc2OC)CC1	ZINC000019569131	560874297	/nfs/dbraw/zinc/87/42/97/560874297.db2.gz	CMVJEIUGBJMYPD-JOCHJYFZSA-N	0	0	404.518	2.623	40	30		HFEBRN
O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cc3c(cc1Br)OCO3)[C@H]1C=C[C@@H]2CC1	ZINC000003117657	560886260	/nfs/dbraw/zinc/88/62/60/560886260.db2.gz	RUFGSPYMQCBMRA-HFPDIFEGSA-N	0	0	403.232	2.709	40	30		HFEBRN
Cc1cc(S(=O)(=O)NC(C)C)ccc1OCC(=O)Nc1ccc(CC#N)cc1	ZINC000226054487	568692126	/nfs/dbraw/zinc/69/21/26/568692126.db2.gz	UPVQGGCCXGMNMT-UHFFFAOYSA-N	0	0	401.488	2.765	40	30		HFEBRN
CCN1C[C@]2([N+](=O)[O-])c3ccccc3C(=O)[C@]([N+](=O)[O-])(C1)[C@@H]2CC(=O)c1ccccc1	ZINC000245235273	568736035	/nfs/dbraw/zinc/73/60/35/568736035.db2.gz	ITIAKBGSKJZALU-HJNYFJLDSA-N	0	0	423.425	2.595	40	30		HFEBRN
CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C(=O)OC)[C@H]1c1ccc(C#N)cc1	ZINC000001073830	568765193	/nfs/dbraw/zinc/76/51/93/568765193.db2.gz	RIQOXTQHGCFRLQ-KRWDZBQOSA-N	0	0	404.422	2.990	40	30		HFEBRN
CCc1ccc(-n2c(=O)/c(=C\c3cccc(OC)c3OC)sc2=C(C#N)C#N)cc1	ZINC000028742998	568805575	/nfs/dbraw/zinc/80/55/75/568805575.db2.gz	PMWZZCNMVOTGRI-UDWIEESQSA-N	0	0	417.490	2.505	40	30		HFEBRN
C=CCn1cc(CN2CCc3c(=O)[nH]c(N4CCOCC4)nc3C2)c2ccccc21	ZINC000072335522	568920354	/nfs/dbraw/zinc/92/03/54/568920354.db2.gz	OYLUWIYORONHCM-UHFFFAOYSA-N	0	0	405.502	2.718	40	30		HFEBRN
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1	ZINC000004399784	568963742	/nfs/dbraw/zinc/96/37/42/568963742.db2.gz	KWSVYAVAJMLOSU-KRWDZBQOSA-N	0	0	407.470	2.668	40	30		HFEBRN
C=CCN1CCN(c2ncc(-c3cc(OC)nc(OC)n3)c(-c3cccs3)n2)CC1	ZINC000019550381	569018147	/nfs/dbraw/zinc/01/81/47/569018147.db2.gz	JQCVTRVSUYGAKQ-UHFFFAOYSA-N	0	0	424.530	2.987	40	30		HFEBRN
C=CCN(c1ccc(C(=O)N[C@@H](C)COc2ccc(OC)cc2)cc1)S(C)(=O)=O	ZINC000218389902	569039195	/nfs/dbraw/zinc/03/91/95/569039195.db2.gz	QJACMDFSWVAAMP-INIZCTEOSA-N	0	0	418.515	2.845	40	30		HFEBRN
COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(F)cc1	ZINC000102959757	569042277	/nfs/dbraw/zinc/04/22/77/569042277.db2.gz	BOCKFRFZTHNSQZ-XATMHOQWSA-N	0	0	414.462	2.590	40	30		HFEBRN
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)[C@H]2C[C@@H]2C)CCO1	ZINC000253591361	569318197	/nfs/dbraw/zinc/31/81/97/569318197.db2.gz	MNBUSEMZFWDTOZ-PZGSVQSZSA-N	0	0	419.525	2.847	40	30		HFEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3[C@@H](C)CCC[C@@H]3C)cc2)C1	ZINC000008269401	569339900	/nfs/dbraw/zinc/33/99/00/569339900.db2.gz	GNJCBKJDMCIUAW-OKZBNKHCSA-N	0	0	413.518	2.510	40	30		HFEBRN
COc1ccc(C2=NN(C(=O)COc3ccccc3C#N)[C@](O)(C(F)(F)F)C2)cc1	ZINC000408563313	569385833	/nfs/dbraw/zinc/38/58/33/569385833.db2.gz	LBZHPSYKSDJSNL-LJQANCHMSA-N	0	0	419.359	2.833	40	30		HFEBRN
COC(=O)CN1C(=O)/C(=C/c2ccccc2OCc2ccccc2C#N)N(C)C1=S	ZINC000409211973	569386922	/nfs/dbraw/zinc/38/69/22/569386922.db2.gz	LBXXXLQVPPVVMZ-WQRHYEAKSA-N	0	0	421.478	2.710	40	30		HFEBRN
CN(C)c1ncc(CN2CCC[C@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1	ZINC000585294065	571304886	/nfs/dbraw/zinc/30/48/86/571304886.db2.gz	NKADZWNVUSWKPU-KRWDZBQOSA-N	0	0	406.519	3.346	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(N2CCCCS2(=O)=O)c1	ZINC000222553541	518943107	/nfs/dbraw/zinc/94/31/07/518943107.db2.gz	DDFZNXJRYHMADD-UHFFFAOYSA-N	0	0	413.499	2.785	40	30		HFEBRN
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000032504020	519571561	/nfs/dbraw/zinc/57/15/61/519571561.db2.gz	XJSYKIOABFBMNM-SYWZAZHRSA-N	0	0	400.953	2.983	40	30		HFEBRN
CCCC1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@@H](OC(=O)c1c(C)cc(OC)cc1O)C2	ZINC000035465747	519893582	/nfs/dbraw/zinc/89/35/82/519893582.db2.gz	PHCSXGHZIAKXHR-AVRDEDQJSA-N	0	0	402.443	2.969	40	30	biogenic,in-vitro	HFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(OC)cc1	ZINC000033936380	520501398	/nfs/dbraw/zinc/50/13/98/520501398.db2.gz	MQDQNROVPAEDHA-LWLIDHTLSA-N	0	0	413.470	2.871	40	30		HFEBRN
CCOc1ccc([C@H]2c3c(=O)[nH]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000020673835	521276153	/nfs/dbraw/zinc/27/61/53/521276153.db2.gz	IOCBYFSDGHHZCI-GOSISDBHSA-N	0	0	422.485	2.570	40	30		HFEBRN
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000032504025	521898181	/nfs/dbraw/zinc/89/81/81/521898181.db2.gz	RKZWEUWGSHBQRV-HZNIYADJSA-N	0	0	400.953	2.983	40	30		HFEBRN
CC[C@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(CC#N)cc1	ZINC000225149578	522874334	/nfs/dbraw/zinc/87/43/34/522874334.db2.gz	JVTJHTXSXAHGIR-IBGZPJMESA-N	0	0	401.488	2.945	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1	ZINC000032504717	524243848	/nfs/dbraw/zinc/24/38/48/524243848.db2.gz	KWDDQKAUXPGSGY-QZDOXPCSSA-N	0	0	414.552	2.835	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)c1	ZINC000032502861	524335833	/nfs/dbraw/zinc/33/58/33/524335833.db2.gz	IWGGUBGFJPVOSC-QNWGQDPCSA-N	0	0	418.515	2.978	40	30		HFEBRN
COc1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316383	524380196	/nfs/dbraw/zinc/38/01/96/524380196.db2.gz	PXBCYXZHSKNXFP-IYVCPAFWSA-N	0	0	402.925	2.606	40	30		HFEBRN
COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000032507689	524381202	/nfs/dbraw/zinc/38/12/02/524381202.db2.gz	IXXRMHJQYBFBOQ-KDTXOIQASA-N	0	0	416.952	2.996	40	30		HFEBRN
CSc1nc2c(c(=O)[nH]1)[C@@H](c1ccc(N3CCOCC3)cc1)C1=C(CCCC1=O)N2	ZINC000028629477	526214157	/nfs/dbraw/zinc/21/41/57/526214157.db2.gz	BFCDCKVMNUHOJW-KRWDZBQOSA-N	0	0	424.526	2.893	40	30		HFEBRN
CCOc1cc(/C=N/NC(=S)N/N=C/c2ccc(O)c(OCC)c2)ccc1O	ZINC000001682133	557280404	/nfs/dbraw/zinc/28/04/04/557280404.db2.gz	QSOKKSJVYIWIOP-HGEIODPWSA-N	0	0	402.476	2.727	40	30		HFEBRN
C=CCOc1c(/C=C2\SC(=O)N(CC(=O)N3CCCC3)C2=O)cccc1OC	ZINC000408534607	557322172	/nfs/dbraw/zinc/32/21/72/557322172.db2.gz	TUXXVASTZKVMAZ-VBKFSLOCSA-N	0	0	402.472	2.919	40	30		HFEBRN
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)c(Cl)c2)cc1	ZINC000408551877	557428577	/nfs/dbraw/zinc/42/85/77/557428577.db2.gz	JJNFUWDQUUGZAC-UHFFFAOYSA-N	0	0	410.879	2.830	40	30		HFEBRN
C=CCOc1cccc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)c1	ZINC000408615444	557540690	/nfs/dbraw/zinc/54/06/90/557540690.db2.gz	AEBRUAZIJVKJQD-UHFFFAOYSA-N	0	0	404.488	2.973	40	30		HFEBRN
Cc1c(C=[NH+][N-]c2nnc3c4ccccc4n(C)c3n2)c(=O)n(-c2ccccc2)n1C	ZINC000005330492	557645133	/nfs/dbraw/zinc/64/51/33/557645133.db2.gz	ZVGLGHIUPOXVIM-YDZHTSKRSA-N	0	0	412.457	2.760	40	30		HFEBRN
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccc(O)c4)c(=O)n32)cc1	ZINC000408730079	557789356	/nfs/dbraw/zinc/78/93/56/557789356.db2.gz	MWQAMWBHNKCGNH-PRWBYUBPSA-N	0	0	420.490	2.538	40	30		HFEBRN
O=C(CSc1n[nH]c(N=NC2CCCCC2)n1)NCc1ccc2c(c1)OCO2	ZINC000020493983	558379403	/nfs/dbraw/zinc/37/94/03/558379403.db2.gz	SVWYFDBDXYWWKE-UHFFFAOYSA-N	0	0	402.480	2.674	40	30		HFEBRN
CCOC(=O)[C@@H](CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cccc(OC)c1	ZINC000017162085	558824497	/nfs/dbraw/zinc/82/44/97/558824497.db2.gz	JQSCPPQBDYRFTA-HPKGMJOESA-N	0	0	418.362	2.920	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000017287180	558826430	/nfs/dbraw/zinc/82/64/30/558826430.db2.gz	TYDJTKYPRTVNEB-GFAMEGBGSA-N	0	0	416.514	2.807	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F	ZINC000095915208	559088929	/nfs/dbraw/zinc/08/89/29/559088929.db2.gz	IIMHMXXKBCBRDS-ZWTLYLSISA-N	0	0	422.478	2.809	40	30		HFEBRN
COCCN(C)C(=O)c1csc(Nc2cccc(C3CCN(CC#N)CC3)n2)n1	ZINC000585294721	559137045	/nfs/dbraw/zinc/13/70/45/559137045.db2.gz	UUTMWMPYCCRMMF-UHFFFAOYSA-N	0	0	414.535	2.703	40	30		HFEBRN
CSc1ccc(NC(=O)CSc2sc3c([nH]c(=O)[nH]c3=O)c2C#N)cc1	ZINC000004993688	559225166	/nfs/dbraw/zinc/22/51/66/559225166.db2.gz	RDGQJVQGSHZJIX-UHFFFAOYSA-N	0	0	404.498	2.602	40	30		HFEBRN
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(F)c2)cc1	ZINC000225118232	559270259	/nfs/dbraw/zinc/27/02/59/559270259.db2.gz	UVAOCBPJEGXEJI-UHFFFAOYSA-N	0	0	409.435	2.767	40	30		HFEBRN
CC(C)(C)OC(=O)C1=C(N)Oc2ccccc2[C@]12C(=O)NC1=C2C(=O)CC(C)(C)C1	ZINC000004517109	560608085	/nfs/dbraw/zinc/60/80/85/560608085.db2.gz	GMYQQGWVUUWLOT-HSZRJFAPSA-N	0	0	410.470	2.602	40	30		HFEBRN
Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@@H]2CCCO2)c2ccccc2)no1	ZINC000004875677	560614373	/nfs/dbraw/zinc/61/43/73/560614373.db2.gz	SKFPWCKWKYZETO-KRWDZBQOSA-N	0	0	414.462	2.870	40	30		HFEBRN
C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@H]2c1ccc(OC)c(OC)c1OC	ZINC000004944624	560616490	/nfs/dbraw/zinc/61/64/90/560616490.db2.gz	PFQXQTNDIVICKK-LBPRGKRZSA-N	0	0	417.487	2.558	40	30		HFEBRN
NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)NC3CCCCC3)cc2)cc1	ZINC000408800545	560642286	/nfs/dbraw/zinc/64/22/86/560642286.db2.gz	PNKBLAHRFODQLH-UCQKPKSFSA-N	0	0	415.515	2.912	40	30		HFEBRN
C=CCN1C(=O)/C(=C/c2ccc(OCc3cccc([N+](=O)[O-])c3)cc2)C(=O)NC1=S	ZINC000408903605	560652413	/nfs/dbraw/zinc/65/24/13/560652413.db2.gz	UFGBXSDFRFXPQF-LDADJPATSA-N	0	0	423.450	2.987	40	30		HFEBRN
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc(OC)c(O)c(OC)c2)S1	ZINC000409085299	560674262	/nfs/dbraw/zinc/67/42/62/560674262.db2.gz	WYKYQXNPPYIIFI-UVTDQMKNSA-N	0	0	421.471	2.757	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(CC)cc1)S(C)(=O)=O	ZINC000409146983	560683599	/nfs/dbraw/zinc/68/35/99/560683599.db2.gz	UUEMEFZFLRZYSW-UHFFFAOYSA-N	0	0	415.515	2.570	40	30		HFEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1OC	ZINC000409211685	560695401	/nfs/dbraw/zinc/69/54/01/560695401.db2.gz	NUMYVGJRSZVKPY-YVLHZVERSA-N	0	0	402.472	2.516	40	30		HFEBRN
CCNC(=S)N/N=C/c1cc(I)c(OCC)c(OCC)c1	ZINC000409373029	560717057	/nfs/dbraw/zinc/71/70/57/560717057.db2.gz	PNWWLNZZDYRALV-RQZCQDPDSA-N	0	0	421.304	2.907	40	30		HFEBRN
CCN1c2ccc(C3=NNC(=O)CC3)cc2/C(=C\N/N=C/c2ccc(OC)cc2)C1=O	ZINC000100192218	560723969	/nfs/dbraw/zinc/72/39/69/560723969.db2.gz	FPKWWAUMCGUUQQ-NHEPCLRSSA-N	0	0	417.469	2.640	40	30		HFEBRN
CCCCCCCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccncc3)N2N1	ZINC000588226635	560743171	/nfs/dbraw/zinc/74/31/71/560743171.db2.gz	FQCHFQZRQAXDIB-HXUWFJFHSA-N	0	0	407.543	2.928	40	30		HFEBRN
COC(=O)C1=Nc2nnnn2[C@@H](c2ccccc2Cl)C1C(=O)c1ccc(C)cc1	ZINC000006501846	560743871	/nfs/dbraw/zinc/74/38/71/560743871.db2.gz	SAYHEBHGXSJMDF-KRWDZBQOSA-N	0	0	409.833	2.960	40	30		HFEBRN
Cc1c(NC(=S)NN=Cc2ccc([N+](=O)[O-])cc2)c(=O)n(-c2ccccc2)n1C	ZINC000015357005	560854701	/nfs/dbraw/zinc/85/47/01/560854701.db2.gz	LRROGKBZZQSTGH-NDENLUEZSA-N	0	0	410.459	2.713	40	30		HFEBRN
C=CCN1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2ccccc2)CC1	ZINC000019556107	560874077	/nfs/dbraw/zinc/87/40/77/560874077.db2.gz	OHMATWKLJODNKJ-JOCHJYFZSA-N	0	0	404.518	2.623	40	30		HFEBRN
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1cccc(Br)c1	ZINC000020236946	560882943	/nfs/dbraw/zinc/88/29/43/560882943.db2.gz	YXICSTFYDGDCIB-UHFFFAOYSA-N	0	0	422.304	2.920	40	30		HFEBRN
CCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(C)c1	ZINC000226076739	568693130	/nfs/dbraw/zinc/69/31/30/568693130.db2.gz	XRIFVRNYXWWXAZ-UHFFFAOYSA-N	0	0	401.488	2.719	40	30		HFEBRN
CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(OC)c(Cl)c1	ZINC000226071158	568785251	/nfs/dbraw/zinc/78/52/51/568785251.db2.gz	XULZVYHSBUXLPT-UHFFFAOYSA-N	0	0	407.879	2.870	40	30		HFEBRN
CN(C(=O)c1ccc(-n2cccn2)c(C#Cc2ccccc2)c1)[C@@H]1CCS(=O)(=O)C1	ZINC000072343163	568920086	/nfs/dbraw/zinc/92/00/86/568920086.db2.gz	YWJCWLQKBKJDHX-OAQYLSRUSA-N	0	0	419.506	2.531	40	30		HFEBRN
C#CCOc1ccc(CN2CCc3c(nc(N4CCC(C)CC4)[nH]c3=O)C2)cc1OC	ZINC000072347436	568920087	/nfs/dbraw/zinc/92/00/87/568920087.db2.gz	VZLAFVOJCOLHBW-UHFFFAOYSA-N	0	0	422.529	2.997	40	30		HFEBRN
C=CCOc1ccccc1CN1CCc2c(nc(N3C[C@H](C)O[C@@H](C)C3)[nH]c2=O)C1	ZINC000072347307	568920153	/nfs/dbraw/zinc/92/01/53/568920153.db2.gz	OALNIHBRNXDDHA-IRXDYDNUSA-N	0	0	410.518	2.507	40	30		HFEBRN
CCOC(=O)[C@@]1(C#N)[C@H](S(=O)(=O)c2ccc(C)cc2)[C@H]1c1ccc2c(c1)OCO2	ZINC000242543487	568964066	/nfs/dbraw/zinc/96/40/66/568964066.db2.gz	KBOSWTUQJDJAMR-SFHLNBCPSA-N	0	0	413.451	2.737	40	30		HFEBRN
C=CCOc1ccc(C(=O)N2CCC[C@@H](c3nn(C)c4nccnc34)C2)cc1OC	ZINC000012365165	568994869	/nfs/dbraw/zinc/99/48/69/568994869.db2.gz	VGCNTXDEYQUQIW-MRXNPFEDSA-N	0	0	407.474	2.957	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	ZINC000019015462	569017732	/nfs/dbraw/zinc/01/77/32/569017732.db2.gz	WCCZLAHRYUAVRY-DHIUTWEWSA-N	0	0	419.525	2.943	40	30		HFEBRN
C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1	ZINC000020005914	569018581	/nfs/dbraw/zinc/01/85/81/569018581.db2.gz	OGQSAROPFSFEEL-KRWDZBQOSA-N	0	0	408.907	2.540	40	30		HFEBRN
Cc1c2c(cc3c1OCN([C@@H]1CCS(=O)(=O)C1)C3)C(=O)/C(=C/c1ccccc1)O2	ZINC000095916633	569067865	/nfs/dbraw/zinc/06/78/65/569067865.db2.gz	LLEKYKZQSYSWRR-CNQPKBAFSA-N	0	0	411.479	2.950	40	30		HFEBRN
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)[C@H]2C[C@H]2C)CCO1	ZINC000253591359	569318224	/nfs/dbraw/zinc/31/82/24/569318224.db2.gz	MNBUSEMZFWDTOZ-MOADCYBESA-N	0	0	419.525	2.847	40	30		HFEBRN
CN1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccccn4)n3)sc2C1	ZINC000408580583	569385944	/nfs/dbraw/zinc/38/59/44/569385944.db2.gz	CQTODVPLAXHFLP-UHFFFAOYSA-N	0	0	411.516	2.519	40	30		HFEBRN
Cn1cc(C(=O)N2CC(F)(F)C[C@]3(CCCN(c4cccc(C#N)c4)C3=O)C2)cn1	ZINC000306136160	569386253	/nfs/dbraw/zinc/38/62/53/569386253.db2.gz	PLDCJEVCQDJMOJ-HXUWFJFHSA-N	0	0	413.428	2.586	40	30		HFEBRN
CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@@H]2[C@@]12CO2	ZINC000004098336	291216042	/nfs/dbraw/zinc/21/60/42/291216042.db2.gz	PHHROXLDZHUIGO-PNBTUHDLSA-N	0	0	424.490	2.742	40	30	biogenic,in-man	HFEBRN
CC(=O)O[C@H]1C[C@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2	ZINC000031164233	291216300	/nfs/dbraw/zinc/21/63/00/291216300.db2.gz	PHHROXLDZHUIGO-BXLRBYEISA-N	0	0	424.490	2.742	40	30	biogenic,in-vitro	HFEBRN
CNC(NCCC[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)[O-])=[NH+]C	ZINC000098089145	518570694	/nfs/dbraw/zinc/57/06/94/518570694.db2.gz	DQWCPMLQUQTZMJ-HXUWFJFHSA-N	0	0	424.501	2.553	40	30		HFEBRN
C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(C)c1	ZINC000022268083	518926607	/nfs/dbraw/zinc/92/66/07/518926607.db2.gz	ZBFBQAWDWOZZFG-IBGZPJMESA-N	0	0	402.516	2.586	40	30		HFEBRN
C=CCSc1nnc(NC(=O)c2cccc(N3CCCCS3(=O)=O)c2)s1	ZINC000224904661	519091044	/nfs/dbraw/zinc/09/10/44/519091044.db2.gz	LKWLNUYQJWQRFO-UHFFFAOYSA-N	0	0	410.546	2.999	40	30		HFEBRN
C=CCc1c(COC)nc(N2CCN(c3cccc(C(F)(F)F)c3)CC2)[nH]c1=O	ZINC000022448715	519122365	/nfs/dbraw/zinc/12/23/65/519122365.db2.gz	YXPQDCWMQUAJKC-UHFFFAOYSA-N	0	0	408.424	2.990	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000032634538	519861623	/nfs/dbraw/zinc/86/16/23/519861623.db2.gz	ADRWUSCLOFHOJL-BREGNPSQSA-N	0	0	417.350	2.851	40	30		HFEBRN
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000032635005	521066688	/nfs/dbraw/zinc/06/66/88/521066688.db2.gz	NKFFFULCVZMTKU-LWPKIGSASA-N	0	0	421.313	2.600	40	30		HFEBRN
CCOC(=O)[C@H]1C(=O)C2=C(C[C@H]1c1ccco1)NC(=O)C[C@H]2c1cccc([N+](=O)[O-])c1	ZINC000012412997	521277008	/nfs/dbraw/zinc/27/70/08/521277008.db2.gz	UFFYUZFURUUZIN-AUSJPIAWSA-N	0	0	424.409	2.981	40	30		HFEBRN
CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@@H]1C	ZINC000020467313	521742842	/nfs/dbraw/zinc/74/28/42/521742842.db2.gz	JTGOFPKLZCALSU-PVAHAGOESA-N	0	0	406.571	2.506	40	30	biogenic,in-vitro	HFEBRN
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000032503739	521900246	/nfs/dbraw/zinc/90/02/46/521900246.db2.gz	CJYSFNNLUYAROX-HZNIYADJSA-N	0	0	400.953	2.983	40	30		HFEBRN
COC(=O)CSc1nc2n(n1)[C@H](c1cccc(O)c1)C1C(=O)C[C@@H](C)CC1=N2	ZINC000022608640	523248773	/nfs/dbraw/zinc/24/87/73/523248773.db2.gz	VPIOKDAYSUHOPP-DYZYQPBXSA-N	0	0	400.460	2.517	40	30		HFEBRN
COC(=O)[C@@H]1C(N=Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1	ZINC000035323706	523659103	/nfs/dbraw/zinc/65/91/03/523659103.db2.gz	FNQSYUISCOHNER-HTIONIQCSA-N	0	0	410.470	2.971	40	30		HFEBRN
Cc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301623	524426895	/nfs/dbraw/zinc/42/68/95/524426895.db2.gz	AQHHIBYZZPADJI-CQOSDQHZSA-N	0	0	400.525	2.906	40	30		HFEBRN
COc1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101306767	524534213	/nfs/dbraw/zinc/53/42/13/524534213.db2.gz	MVPAXPYBSRXKFZ-RSBDWGPQSA-N	0	0	402.497	2.610	40	30		HFEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101305619	524916199	/nfs/dbraw/zinc/91/61/99/524916199.db2.gz	DTCWTDKXTQPWJK-ZYGCFWSJSA-N	0	0	416.524	2.675	40	30		HFEBRN
O=C(NC[C@H]1CCCO1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1	ZINC000002938219	557428605	/nfs/dbraw/zinc/42/86/05/557428605.db2.gz	FADLZIDFHOKIHR-IEBWSBKVSA-N	0	0	406.479	2.851	40	30		HFEBRN
C=CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC	ZINC000408565301	557463485	/nfs/dbraw/zinc/46/34/85/557463485.db2.gz	JLFHIBPJUGTFJG-GNSUPJDDSA-N	0	0	409.442	2.782	40	30		HFEBRN
COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc(F)cc1	ZINC000007612090	557751682	/nfs/dbraw/zinc/75/16/82/557751682.db2.gz	BOCKFRFZTHNSQZ-XZXQKEKISA-N	0	0	414.462	2.590	40	30		HFEBRN
CCOC(=O)c1ccc(N2C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3)C2=O)cc1	ZINC000013573301	558542751	/nfs/dbraw/zinc/54/27/51/558542751.db2.gz	JWVMKFPGDXCSFA-QGZVFWFLSA-N	0	0	422.466	2.987	40	30		HFEBRN
Cc1cc(C)nc(NC(=NC(=S)Nc2ccc(F)cc2)NCCc2c[nH]cn2)n1	ZINC000014156529	558625725	/nfs/dbraw/zinc/62/57/25/558625725.db2.gz	RSCJWISOKBNSBY-UHFFFAOYSA-N	0	0	412.498	2.953	40	30		HFEBRN
CNC(=N)NN=C(C)c1ccc2sc3ccc(C(C)=NNC(=N)NC)cc3c2c1	ZINC000017125807	558823314	/nfs/dbraw/zinc/82/33/14/558823314.db2.gz	XCSSSGMWRCNFBK-RSKRUZOQSA-N	0	0	408.535	2.571	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000251932053	558943761	/nfs/dbraw/zinc/94/37/61/558943761.db2.gz	RKZWEUWGSHBQRV-GDDNPXTKSA-N	0	0	400.953	2.983	40	30		HFEBRN
COc1ccc(/C=N\NC(=S)N/N=C\c2ccc(OC)c(OC)c2)cc1OC	ZINC000061887748	558947270	/nfs/dbraw/zinc/94/72/70/558947270.db2.gz	ZTHWACMGNMHVPB-ACXSEBCSSA-N	0	0	402.476	2.553	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000095915207	559088923	/nfs/dbraw/zinc/08/89/23/559088923.db2.gz	IIMHMXXKBCBRDS-XWGOGYMWSA-N	0	0	422.478	2.809	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccccc2F)S(C)(=O)=O)s1	ZINC000223290250	559118487	/nfs/dbraw/zinc/11/84/87/559118487.db2.gz	JLAINQFHWHMBAV-SNVBAGLBSA-N	0	0	416.525	2.749	40	30		HFEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101305626	559144875	/nfs/dbraw/zinc/14/48/75/559144875.db2.gz	DTCWTDKXTQPWJK-CQOSDQHZSA-N	0	0	416.524	2.675	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000101305950	559144985	/nfs/dbraw/zinc/14/49/85/559144985.db2.gz	ZTNXOJMRWWNVBR-GFGLJSBJSA-N	0	0	404.488	2.670	40	30		HFEBRN
Cc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101312040	559145561	/nfs/dbraw/zinc/14/55/61/559145561.db2.gz	ANXYAPAEGDWHHL-JDGZLABWSA-N	0	0	416.524	2.675	40	30		HFEBRN
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	ZINC000101316893	559146117	/nfs/dbraw/zinc/14/61/17/559146117.db2.gz	SKZOQSCKAPYVMB-OSAPSKFASA-N	0	0	412.842	2.980	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3[C@H](C)CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000118934926	559206560	/nfs/dbraw/zinc/20/65/60/559206560.db2.gz	ZWFSSTRQQHGWAU-ZFEPTNOJSA-N	0	0	418.530	2.598	40	30		HFEBRN
C=CCN(Cc1ccc(C(=O)NC2CC2)cc1)S(=O)(=O)c1ccc(OC)cc1	ZINC000224484398	559239579	/nfs/dbraw/zinc/23/95/79/559239579.db2.gz	CYPLNASKOGKXTI-UHFFFAOYSA-N	0	0	400.500	2.964	40	30		HFEBRN
C=CCNC(=O)N1C[C@@H]2[C@H](C1)Oc1cc(-c3cccc(OC)c3)ccc1C(=O)N2C	ZINC000514289618	560032206	/nfs/dbraw/zinc/03/22/06/560032206.db2.gz	MJHMUUYQRVHDOF-CTNGQTDRSA-N	0	0	407.470	2.775	40	30	biogenic,in-vitro	HFEBRN
C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1ccc(OC)c(OC)c1OC	ZINC000004944625	560616493	/nfs/dbraw/zinc/61/64/93/560616493.db2.gz	PFQXQTNDIVICKK-GFCCVEGCSA-N	0	0	417.487	2.558	40	30		HFEBRN
COCCNC(=O)Cn1cc(/C=N/NC(=S)Nc2ccccc2)c2ccccc21	ZINC000005014782	560623643	/nfs/dbraw/zinc/62/36/43/560623643.db2.gz	ZNCSLMKDDFDPJY-YDZHTSKRSA-N	0	0	409.515	2.724	40	30		HFEBRN
CC[C@@H]1S/C(=N\N=C\c2cccc(OS(=O)(=O)c3ccccc3)c2)NC1=O	ZINC000005447115	560626505	/nfs/dbraw/zinc/62/65/05/560626505.db2.gz	OPNABLWOAXDJQY-QUYZQLMHSA-N	0	0	403.485	2.786	40	30		HFEBRN
COc1ccc(OC)c(C=Nn2cnnc2N=NCc2cc(OC)ccc2OC)c1	ZINC000005526718	560626999	/nfs/dbraw/zinc/62/69/99/560626999.db2.gz	MXCKVPPHFRFSAM-JCGHQQRISA-N	0	0	410.434	2.641	40	30		HFEBRN
O=C(C1=C(O)C(=O)N(CCOCCO)[C@H]1c1cccs1)c1ccc(Cl)cc1	ZINC000006445950	560630577	/nfs/dbraw/zinc/63/05/77/560630577.db2.gz	XCMWIDBNCDBUBQ-INIZCTEOSA-N	0	0	407.875	2.989	40	30		HFEBRN
CCCOc1c(I)cc(/C=N/n2cnnc2)cc1OCC	ZINC000409063007	560671988	/nfs/dbraw/zinc/67/19/88/560671988.db2.gz	FIWOZSORSPBKJP-QGMBQPNBSA-N	0	0	400.220	2.952	40	30		HFEBRN
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2cc3c(cc2OC)OCO3)S1	ZINC000409086791	560674839	/nfs/dbraw/zinc/67/48/39/560674839.db2.gz	WWZIAERDHFHELC-NVNXTCNLSA-N	0	0	419.455	2.772	40	30		HFEBRN
C=CCc1cc(CN=Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(OC)c1O	ZINC000409201577	560693002	/nfs/dbraw/zinc/69/30/02/560693002.db2.gz	MSJQHUXHAHHQMX-HAHDFKILSA-N	0	0	423.521	2.961	40	30		HFEBRN
N#CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21	ZINC000409216567	560697336	/nfs/dbraw/zinc/69/73/36/560697336.db2.gz	MHDTZXCNIYBQRS-WOJGMQOQSA-N	0	0	417.400	2.835	40	30		HFEBRN
CC(C)OC(=O)Cn1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc21	ZINC000409342888	560711827	/nfs/dbraw/zinc/71/18/27/560711827.db2.gz	HQQVPPXIJYTETN-UHFFFAOYSA-N	0	0	404.426	2.891	40	30		HFEBRN
CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1O	ZINC000409347858	560713129	/nfs/dbraw/zinc/71/31/29/560713129.db2.gz	RFPAYUDHOJTZRT-UHFFFAOYSA-N	0	0	404.220	2.851	40	30		HFEBRN
CC(C)OC(=O)COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl	ZINC000409351655	560713924	/nfs/dbraw/zinc/71/39/24/560713924.db2.gz	YAVILGLZEYUAFY-UHFFFAOYSA-N	0	0	415.833	2.968	40	30		HFEBRN
COc1cc(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OC	ZINC000409364686	560715246	/nfs/dbraw/zinc/71/52/46/560715246.db2.gz	XYPOTMWKMRBJEG-UHFFFAOYSA-N	0	0	404.220	2.764	40	30		HFEBRN
CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Cl)c1OC(C)=O	ZINC000409365822	560715421	/nfs/dbraw/zinc/71/54/21/560715421.db2.gz	YQWUZLFWNOLGPV-UHFFFAOYSA-N	0	0	401.806	2.962	40	30		HFEBRN
Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1NC(=O)c1ccccc1	ZINC000409359127	560715814	/nfs/dbraw/zinc/71/58/14/560715814.db2.gz	MYANHDIORNCXJH-UHFFFAOYSA-N	0	0	401.426	2.787	40	30		HFEBRN
C=CCSC1=NN2[C@H](C(=O)N1)c1ccccc1N[C@]21C(=O)Nc2ccc(F)cc21	ZINC000588229274	560743809	/nfs/dbraw/zinc/74/38/09/560743809.db2.gz	RSDXVNUMVIPULZ-JXFKEZNVSA-N	0	0	409.446	2.719	40	30		HFEBRN
COc1cc(CN=Nc2ccc(C(F)(F)F)cc2[N+](=O)[O-])ccc1OCC(N)=O	ZINC000006684035	560744858	/nfs/dbraw/zinc/74/48/58/560744858.db2.gz	UJPRMVIUVQHRBD-GZIVZEMBSA-N	0	0	412.324	2.932	40	30		HFEBRN
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccccc1Cl	ZINC000010339305	560768519	/nfs/dbraw/zinc/76/85/19/560768519.db2.gz	MPWDPLGLHDAMJI-MRXNPFEDSA-N	0	0	414.889	2.939	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(=O)(=O)CC)cc1	ZINC000014399587	560842113	/nfs/dbraw/zinc/84/21/13/560842113.db2.gz	JFTYUBDSLDKUTC-UHFFFAOYSA-N	0	0	401.488	2.641	40	30		HFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1	ZINC000006658656	568457035	/nfs/dbraw/zinc/45/70/35/568457035.db2.gz	GOAQEOPMALZDEP-FJBNFQSKSA-N	0	0	416.524	2.756	40	30		HFEBRN
COc1cc(C=NNc2ccc3ccccc3n2)ccc1OCC(=O)N1CCOCC1	ZINC000020986202	568460880	/nfs/dbraw/zinc/46/08/80/568460880.db2.gz	BUPRNPDUGFVVAD-BUVRLJJBSA-N	0	0	420.469	2.927	40	30		HFEBRN
CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000222520387	568517163	/nfs/dbraw/zinc/51/71/63/568517163.db2.gz	CPFUIAPZWLOYLY-GOSISDBHSA-N	0	0	416.459	2.844	40	30		HFEBRN
CS(=O)(=O)N[C@@H](CC(=O)Nc1ccc(C2(C#N)CC2)cc1)c1ccc(F)cc1	ZINC000225943911	568688068	/nfs/dbraw/zinc/68/80/68/568688068.db2.gz	LWDLJOAURNUXNB-SFHVURJKSA-N	0	0	401.463	3.000	40	30		HFEBRN
FC(F)(F)c1cccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)c1	ZINC000059514352	568708702	/nfs/dbraw/zinc/70/87/02/568708702.db2.gz	GGHMIFPRUPUUBK-YDZHTSKRSA-N	0	0	421.427	2.773	40	30		HFEBRN
CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C(=O)OC)[C@@H]1c1ccc(C#N)cc1	ZINC000001073832	568765204	/nfs/dbraw/zinc/76/52/04/568765204.db2.gz	RIQOXTQHGCFRLQ-QGZVFWFLSA-N	0	0	404.422	2.990	40	30		HFEBRN
COc1ccc(F)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C#N)c2)C1	ZINC000222624045	568765585	/nfs/dbraw/zinc/76/55/85/568765585.db2.gz	ZXPOUWQUYQAXDJ-OAHLLOKOSA-N	0	0	417.462	2.745	40	30		HFEBRN
CC1CCN(S(=O)(=O)c2ccc(OCC(=O)Nc3cccc(C#N)c3)cc2)CC1	ZINC000222753213	568770945	/nfs/dbraw/zinc/77/09/45/568770945.db2.gz	ZMDYFQCPYQXZGI-UHFFFAOYSA-N	0	0	413.499	2.996	40	30		HFEBRN
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2cccc(C#N)c2)cc1C	ZINC000226065298	568785228	/nfs/dbraw/zinc/78/52/28/568785228.db2.gz	GSTFSLBACPZFTA-UHFFFAOYSA-N	0	0	401.488	2.915	40	30		HFEBRN
C=CCOc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)cc1	ZINC000220031377	568941397	/nfs/dbraw/zinc/94/13/97/568941397.db2.gz	NNNOQPAKZRQBOU-UHFFFAOYSA-N	0	0	419.459	2.873	40	30		HFEBRN
C=CCN1CCN(C(=O)CN2N=C(C(C)(C)C)Cn3c(cc4ccccc43)C2=O)CC1	ZINC000019082251	569017574	/nfs/dbraw/zinc/01/75/74/569017574.db2.gz	CIIUURAYJAXQQV-UHFFFAOYSA-N	0	0	421.545	2.829	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2cccc(-c3cccnc3)c2)C1=O	ZINC000019015460	569017635	/nfs/dbraw/zinc/01/76/35/569017635.db2.gz	WCCZLAHRYUAVRY-PKTZIBPZSA-N	0	0	419.525	2.943	40	30		HFEBRN
C#Cc1ccccc1CN1CCO[C@@]2(CCCC[C@H]2NC(=O)c2cnc(C)cn2)C1	ZINC000306139590	569027324	/nfs/dbraw/zinc/02/73/24/569027324.db2.gz	TVMZVUAHCCYJTA-VWNXMTODSA-N	0	0	404.514	2.710	40	30		HFEBRN
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)C1	ZINC000008369180	569340149	/nfs/dbraw/zinc/34/01/49/569340149.db2.gz	MQWQZQFYRXGMNW-SFHVURJKSA-N	0	0	421.497	2.976	40	30		HFEBRN
COc1cc(C=Nn2c(C)n[nH]c2=S)cc(I)c1OC	ZINC000062683867	569352538	/nfs/dbraw/zinc/35/25/38/569352538.db2.gz	JZAKZKKYOKVDIK-MKMNVTDBSA-N	0	0	404.233	2.753	40	30		HFEBRN
COCc1cc(C)n(CC(=O)Nc2ccc(Br)cc2F)c(=O)c1C#N	ZINC000408599032	569385952	/nfs/dbraw/zinc/38/59/52/569385952.db2.gz	CWDDCTUVAXUSMG-UHFFFAOYSA-N	0	0	408.227	2.715	40	30		HFEBRN
N#Cc1c2c(sc1NC(=O)Cn1nnc(-c3ccc([N+](=O)[O-])cc3)n1)CCCC2	ZINC000012486967	569401526	/nfs/dbraw/zinc/40/15/26/569401526.db2.gz	UFBGDDRMKXIBSL-UHFFFAOYSA-N	0	0	409.431	2.699	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000032504023	121089852	/nfs/dbraw/zinc/08/98/52/121089852.db2.gz	RKZWEUWGSHBQRV-BDNKIJGJSA-N	0	0	400.953	2.983	40	30		HFEBRN
CC(C)CN1C(=O)COC[C@@H]1[C@H](O)c1ccc(NC(=O)c2ccc(C#N)cc2)cc1	ZINC000067896631	291216723	/nfs/dbraw/zinc/21/67/23/291216723.db2.gz	ICJKHYMEAWNPCT-IFMALSPDSA-N	0	0	407.470	2.727	40	30	biogenic,in-vitro	HFEBRN
C/C=C/C1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@@H](OC(=O)c1c(C)cc(OC)cc1O)C2	ZINC000031168746	518508630	/nfs/dbraw/zinc/50/86/30/518508630.db2.gz	VNQRSFQBEKLVHZ-IHMXKHASSA-N	0	0	400.427	2.745	40	30	biogenic,in-vitro	HFEBRN
C/N=C1/S/C(=C/c2cc(I)c(O)c(OC)c2)C(=O)N1C	ZINC000033546342	518570793	/nfs/dbraw/zinc/57/07/93/518570793.db2.gz	JNFMHOMBOJPMCY-IZGNUEAASA-N	0	0	404.229	2.537	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1ccc(F)cc1)S(C)(=O)=O	ZINC000007872057	518942106	/nfs/dbraw/zinc/94/21/06/518942106.db2.gz	OJTZWWODKOWIBM-AWEZNQCLSA-N	0	0	419.478	2.535	40	30		HFEBRN
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000016740949	519447501	/nfs/dbraw/zinc/44/75/01/519447501.db2.gz	JTPUPLUTVNQJAJ-JVBYBSERSA-N	0	0	422.450	2.843	40	30		HFEBRN
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F	ZINC000100937913	519447907	/nfs/dbraw/zinc/44/79/07/519447907.db2.gz	YILWHVGTMXIZBP-JVBYBSERSA-N	0	0	406.451	2.963	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	ZINC000032634479	519861601	/nfs/dbraw/zinc/86/16/01/519861601.db2.gz	KPAOSJNCWUQYED-GCLSFWCWSA-N	0	0	402.925	2.750	40	30		HFEBRN
COC(=O)[C@@H]1C(N=Nc2ccccc2)C[C@@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1	ZINC000035323709	523659060	/nfs/dbraw/zinc/65/90/60/523659060.db2.gz	FNQSYUISCOHNER-RQPMSLAJSA-N	0	0	410.470	2.971	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)cc1	ZINC000032502871	524243583	/nfs/dbraw/zinc/24/35/83/524243583.db2.gz	VPTJKEMTLDFUJT-SCQYRGFBSA-N	0	0	418.515	2.978	40	30		HFEBRN
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1	ZINC000008127103	525029400	/nfs/dbraw/zinc/02/94/00/525029400.db2.gz	NNYJZTILWLGNRS-QGZVFWFLSA-N	0	0	413.499	2.801	40	30		HFEBRN
O=C1CCCC2=C1[C@H](c1cccc(Cl)c1)c1c(=O)[nH]c(N3CCOCC3)nc1N2	ZINC000020673848	526969866	/nfs/dbraw/zinc/96/98/66/526969866.db2.gz	WPKYVRVMERNHTP-INIZCTEOSA-N	0	0	412.877	2.824	40	30		HFEBRN
Cn1c2nc(N=NCc3ccc(F)cc3)n(CCCc3ccccc3)c2c(=O)[nH]c1=O	ZINC000096306631	527119972	/nfs/dbraw/zinc/11/99/72/527119972.db2.gz	WJEBOZLOTIAXFO-ZVHZXABRSA-N	0	0	420.448	2.641	40	30		HFEBRN
C=CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC	ZINC000408565303	557463602	/nfs/dbraw/zinc/46/36/02/557463602.db2.gz	JLFHIBPJUGTFJG-LVWPNOBMSA-N	0	0	409.442	2.782	40	30		HFEBRN
CN(C)c1ccc(/C=C2\N=C(c3ccccc3)N(/N=C3\NC(=O)CS3)C2=O)cc1	ZINC000005333942	557645379	/nfs/dbraw/zinc/64/53/79/557645379.db2.gz	INKSBIDSYAXIFX-ATVHPVEESA-N	0	0	405.483	2.517	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]1(O)[C@@H](C)C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000006066697	557685860	/nfs/dbraw/zinc/68/58/60/557685860.db2.gz	RZAMUHXEOMZXET-ABQXZQTJSA-N	0	0	414.498	2.583	40	30	in-vitro	HFEBRN
CC(C)(C)C1CCC(N=Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)CC1	ZINC000006298136	557698419	/nfs/dbraw/zinc/69/84/19/557698419.db2.gz	DLSWYGYAHJJTST-UHFFFAOYSA-N	0	0	417.558	2.549	40	30		HFEBRN
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)c(C)c1	ZINC000016741030	558803405	/nfs/dbraw/zinc/80/34/05/558803405.db2.gz	AKQFUYRMSNFJRT-RGHHBTPQSA-N	0	0	417.350	2.769	40	30		HFEBRN
C=CCO/N=C(\CCCCCC(=O)OC)[C@@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	ZINC000101271710	559144361	/nfs/dbraw/zinc/14/43/61/559144361.db2.gz	KRXZKBHXJURBMY-NSXFKCEZSA-N	0	0	409.479	2.642	40	30		HFEBRN
CN(C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101299852	559144483	/nfs/dbraw/zinc/14/44/83/559144483.db2.gz	DRZIYKYPTXVRQW-ZYGCFWSJSA-N	0	0	415.540	2.668	40	30		HFEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301498	559144711	/nfs/dbraw/zinc/14/47/11/559144711.db2.gz	XYELVXZVUQPNJA-UOOAFGRTSA-N	0	0	409.577	2.790	40	30		HFEBRN
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1	ZINC000101302876	559144749	/nfs/dbraw/zinc/14/47/49/559144749.db2.gz	OHCPHPSIMRFATG-JDGZLABWSA-N	0	0	424.588	2.771	40	30		HFEBRN
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000101303981	559144789	/nfs/dbraw/zinc/14/47/89/559144789.db2.gz	CLVYOOQNJPVULR-DBOZTHHTSA-N	0	0	400.953	2.983	40	30		HFEBRN
Cc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1F	ZINC000101314575	559145850	/nfs/dbraw/zinc/14/58/50/559145850.db2.gz	JPHGWVQVLHMVNF-UGJKGHESSA-N	0	0	418.515	2.978	40	30		HFEBRN
Cc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1F	ZINC000101314570	559145872	/nfs/dbraw/zinc/14/58/72/559145872.db2.gz	JPHGWVQVLHMVNF-QNWGQDPCSA-N	0	0	418.515	2.978	40	30		HFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)c1ccccc1	ZINC000101315284	559145930	/nfs/dbraw/zinc/14/59/30/559145930.db2.gz	RBVLGJOSDNYXEH-LNQCCUSDSA-N	0	0	418.515	2.779	40	30		HFEBRN
CCOC(=O)C(=O)/C(=C/NC(=S)Nc1ccc(Cl)c(Cl)c1)C(=O)OCC	ZINC000102957256	559153755	/nfs/dbraw/zinc/15/37/55/559153755.db2.gz	IPVQNFYBEBASBU-NTMALXAHSA-N	0	0	419.286	2.859	40	30		HFEBRN
Cc1ccccc1N1C(=O)C[C@H](SC(=N)NN=Cc2ccc(N(C)C)cc2)C1=O	ZINC000018170040	559179639	/nfs/dbraw/zinc/17/96/39/559179639.db2.gz	SAUFSXRGBJCNEI-XNQWGTPPSA-N	0	0	409.515	2.985	40	30		HFEBRN
C=CCN(c1ccc(C(=O)N2CCN(CC)CC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224374695	559229627	/nfs/dbraw/zinc/22/96/27/559229627.db2.gz	RVJCTLUTLZSSRI-UHFFFAOYSA-N	0	0	413.543	2.846	40	30		HFEBRN
C=CCN(c1cc(OC)c(OC)cc1C(=O)OC)S(=O)(=O)c1ccc(OC)cc1	ZINC000224872264	559260634	/nfs/dbraw/zinc/26/06/34/559260634.db2.gz	QWZUYEYWSWWLNR-UHFFFAOYSA-N	0	0	421.471	2.880	40	30		HFEBRN
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2cc([N+](=O)[O-])ccc2C)cc1	ZINC000225092789	559269721	/nfs/dbraw/zinc/26/97/21/559269721.db2.gz	LGCRCSQKORGWLD-UHFFFAOYSA-N	0	0	420.443	2.836	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccccc3)C2)s1	ZINC000225517138	559271963	/nfs/dbraw/zinc/27/19/63/559271963.db2.gz	SOATZWKJSOPRKN-CYBMUJFWSA-N	0	0	424.573	2.856	40	30		HFEBRN
CC(=O)Oc1ccc(Br)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1	ZINC000408759679	559275583	/nfs/dbraw/zinc/27/55/83/559275583.db2.gz	JMDQPAVOBPXABN-VCHYOVAHSA-N	0	0	411.277	2.995	40	30		HFEBRN
CCCCCCCC(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@@]2(C)[C@H]1C(C)(C)CC[C@@H]2O	ZINC000248113421	560036555	/nfs/dbraw/zinc/03/65/55/560036555.db2.gz	ROWCOMZNXJCEGO-XIDXOBTMSA-N	0	0	412.567	2.718	40	30	biogenic,in-vitro	HFEBRN
CC(C)(C)OC(=O)C1=C(N)Oc2ccccc2[C@@]12C(=O)NC1=C2C(=O)CC(C)(C)C1	ZINC000004517110	560608101	/nfs/dbraw/zinc/60/81/01/560608101.db2.gz	GMYQQGWVUUWLOT-QHCPKHFHSA-N	0	0	410.470	2.602	40	30		HFEBRN
C#CCOc1c(Br)cc([C@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OC	ZINC000408813138	560643552	/nfs/dbraw/zinc/64/35/52/560643552.db2.gz	FIZWKYWNNWAOSC-OAHLLOKOSA-N	0	0	423.263	2.661	40	30		HFEBRN
CN1C(=O)S/C(=C\c2ccc(OCC#N)c(I)c2)C1=O	ZINC000408829751	560645675	/nfs/dbraw/zinc/64/56/75/560645675.db2.gz	XKGYJOPVUGEVHD-XFFZJAGNSA-N	0	0	400.197	2.860	40	30		HFEBRN
CCOc1cc(C=NN2C(=S)N=NC2CC)cc(I)c1O	ZINC000408875040	560648850	/nfs/dbraw/zinc/64/88/50/560648850.db2.gz	HZDZXIZNMZHUFK-VIZOYTHASA-N	0	0	418.260	2.720	40	30		HFEBRN
COC(=O)C1=C(C)NC(=Cc2ccc(OCC(=O)N[C@@H](C)c3ccccc3)cc2)C1=O	ZINC000408984030	560661943	/nfs/dbraw/zinc/66/19/43/560661943.db2.gz	HTWGFTUWKWESTC-NPRIEWAGSA-N	0	0	420.465	2.903	40	30		HFEBRN
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(OC)cc2OC)C1=O	ZINC000409078577	560674404	/nfs/dbraw/zinc/67/44/04/560674404.db2.gz	IIYDSNVAGJFYRD-DHDCSXOGSA-N	0	0	421.471	2.670	40	30		HFEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCC(C)C)C2=O)cc1OCC	ZINC000409200724	560692700	/nfs/dbraw/zinc/69/27/00/560692700.db2.gz	ISPZXOVLKMGPTG-WQRHYEAKSA-N	0	0	416.499	2.906	40	30		HFEBRN
C#CCOc1ccc(/C=C2/NC(=O)N(CCC)C2=O)cc1I	ZINC000409242311	560702589	/nfs/dbraw/zinc/70/25/89/560702589.db2.gz	WTQNLVDNXZUKQH-JLHYYAGUSA-N	0	0	410.211	2.606	40	30		HFEBRN
COC(=O)COc1c(Cl)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl	ZINC000409346255	560712900	/nfs/dbraw/zinc/71/29/00/560712900.db2.gz	LVFLEYOHUFKFLL-UHFFFAOYSA-N	0	0	422.224	2.843	40	30		HFEBRN
C=CCOc1ccc([C@H]2N=c3ccccc3=C3C(=O)N=C(SCCCC)NN32)cc1	ZINC000588227005	560743322	/nfs/dbraw/zinc/74/33/22/560743322.db2.gz	DVNYHUIVQSYCGD-NRFANRHFSA-N	0	0	420.538	2.928	40	30		HFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3c(F)cccc3Cl)N2N1	ZINC000588227011	560743343	/nfs/dbraw/zinc/74/33/43/560743343.db2.gz	FQKCFVORSLEZGE-KRWDZBQOSA-N	0	0	400.866	2.541	40	30		HFEBRN
C=CCN(Cc1ccc(C(=O)NC[C@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1	ZINC000260565481	560795372	/nfs/dbraw/zinc/79/53/72/560795372.db2.gz	OTEZCYZBOOFJRO-HXUWFJFHSA-N	0	0	414.527	2.972	40	30		HFEBRN
C=CCN1CCN([C@@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(C)cc2)CC1	ZINC000020141439	560881542	/nfs/dbraw/zinc/88/15/42/560881542.db2.gz	XYVIGQVUQDJKNY-HSZRJFAPSA-N	0	0	418.545	2.931	40	30		HFEBRN
COc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1Cl	ZINC000020237518	560883164	/nfs/dbraw/zinc/88/31/64/560883164.db2.gz	WHKGKLAXANUKLI-UHFFFAOYSA-N	0	0	407.879	2.819	40	30		HFEBRN
CCN1C[C@]2([N+](=O)[O-])c3ccccc3C(=O)[C@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1	ZINC000224929889	568604657	/nfs/dbraw/zinc/60/46/57/568604657.db2.gz	ITIAKBGSKJZALU-BVSLBCMMSA-N	0	0	423.425	2.595	40	30		HFEBRN
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)c(C)c1	ZINC000226054366	568692263	/nfs/dbraw/zinc/69/22/63/568692263.db2.gz	WMHLBUJOSFBKBN-UHFFFAOYSA-N	0	0	401.488	2.767	40	30		HFEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2)C[C@H](C)O1	ZINC000059522941	568709062	/nfs/dbraw/zinc/70/90/62/568709062.db2.gz	CILITYDHBXITKN-WQWSMTKPSA-N	0	0	418.475	2.839	40	30		HFEBRN
Cc1cc(S(=O)(=O)NCC(C)C)ccc1OCC(=O)Nc1cccc(C#N)c1	ZINC000222759805	568771024	/nfs/dbraw/zinc/77/10/24/568771024.db2.gz	MMBBUZFOAYTSHM-UHFFFAOYSA-N	0	0	401.488	2.819	40	30		HFEBRN
C[C@](O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000028015903	568777358	/nfs/dbraw/zinc/77/73/58/568777358.db2.gz	GDXNOJUTJPBYEC-KRWDZBQOSA-N	0	0	412.389	2.740	40	30	in-vitro	HFEBRN
C=CCn1nc(C)c(-c2cc(C(=O)N3CCC(O)(c4cccnc4F)CC3)[nH]n2)c1C	ZINC000072340081	568920296	/nfs/dbraw/zinc/92/02/96/568920296.db2.gz	FSAABTSRSRZVNO-UHFFFAOYSA-N	0	0	424.480	2.734	40	30		HFEBRN
CCOc1ccc(C(=O)C2C(C(=O)OC)=Nc3nnnn3[C@H]2c2ccc(F)cc2)cc1	ZINC000010232112	568940994	/nfs/dbraw/zinc/94/09/94/568940994.db2.gz	ZBMNBRGKHWYUPP-SFHVURJKSA-N	0	0	423.404	2.536	40	30		HFEBRN
CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@@]21C(=O)Nc2ccc(Cl)cc21	ZINC000261364768	569413781	/nfs/dbraw/zinc/41/37/81/569413781.db2.gz	NNUVWFJAHCBCJV-LJQANCHMSA-O	0	0	412.882	2.981	40	30		HFEBRN
C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](OC(=O)c1c(C)cc(OC)cc1O)C2	ZINC000031168754	518508705	/nfs/dbraw/zinc/50/87/05/518508705.db2.gz	VNQRSFQBEKLVHZ-TYNOOCNWSA-N	0	0	400.427	2.745	40	30	biogenic,in-vitro	HFEBRN
CCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	ZINC000222666956	519982287	/nfs/dbraw/zinc/98/22/87/519982287.db2.gz	QWHOEQDCRZMDAP-UHFFFAOYSA-N	0	0	413.499	2.948	40	30		HFEBRN
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C	ZINC000032508542	521069617	/nfs/dbraw/zinc/06/96/17/521069617.db2.gz	YNRVPTHKAPPUFZ-UOOAFGRTSA-N	0	0	409.577	2.853	40	30		HFEBRN
CCOc1ccc([C@@H]2c3c(=O)[nH]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000020673838	521247994	/nfs/dbraw/zinc/24/79/94/521247994.db2.gz	IOCBYFSDGHHZCI-SFHVURJKSA-N	0	0	422.485	2.570	40	30		HFEBRN
COc1cc(C=NNC(=S)Nc2c(C)n(C)n(-c3ccccc3)c2=O)ccc1O	ZINC000035984017	522004173	/nfs/dbraw/zinc/00/41/73/522004173.db2.gz	AIHGUERSCNMINM-MTJSOVHGSA-N	0	0	411.487	2.519	40	30		HFEBRN
N#CC1=C([O-])N=C(NC(=O)c2ccccc2)NC12CC[NH+](Cc1ccccc1)CC2	ZINC000020673355	526497775	/nfs/dbraw/zinc/49/77/75/526497775.db2.gz	VYDUOAYKPFDUNZ-LJQANCHMSA-N	0	0	401.470	2.652	40	30		HFEBRN
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1I)[C@@H]1C=C[C@H]2CC1	ZINC000015220005	527110682	/nfs/dbraw/zinc/11/06/82/527110682.db2.gz	GVEOHOQTPSOLTP-PPWWCNPISA-N	0	0	406.223	2.822	40	30		HFEBRN
CN1c2ccccc2/C(=N/OC(=O)c2ccccc2I)C1=O	ZINC000001211855	557243674	/nfs/dbraw/zinc/24/36/74/557243674.db2.gz	AWXKHCRFTZVVMR-JXAWBTAJSA-N	0	0	406.179	2.829	40	30		HFEBRN
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OC)cc2)cc1Cl	ZINC000408637284	557612108	/nfs/dbraw/zinc/61/21/08/557612108.db2.gz	ZMZIBEMKLAZLCX-UHFFFAOYSA-N	0	0	410.879	2.830	40	30		HFEBRN
N#CCc1ccc(NC(=O)[C@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1	ZINC000008127098	557772897	/nfs/dbraw/zinc/77/28/97/557772897.db2.gz	SYWZABJJKCEKJY-INIZCTEOSA-N	0	0	401.463	2.931	40	30		HFEBRN
C/C(Cl)=C\Cn1c(N=NCc2ccc(Cl)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004566820	558730620	/nfs/dbraw/zinc/73/06/20/558730620.db2.gz	FSUHYEPFJRCGOH-GWBBCWBUSA-N	0	0	407.261	2.665	40	30		HFEBRN
CCOc1cc(/C=C/C(=O)ON2C(=O)CCC2=O)cc(Br)c1OCC	ZINC000097942937	558948126	/nfs/dbraw/zinc/94/81/26/558948126.db2.gz	DBEXLOWEBWYMSA-VMPITWQZSA-N	0	0	412.236	2.867	40	30		HFEBRN
CCOC(=O)c1n[nH]cc1CN1CCC[C@H]1c1ccnc(Nc2ccc(C#N)nc2)n1	ZINC000585293034	559125489	/nfs/dbraw/zinc/12/54/89/559125489.db2.gz	CJRHXKCHHKPVIR-SFHVURJKSA-N	0	0	418.461	2.724	40	30		HFEBRN
Cc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101305748	559144971	/nfs/dbraw/zinc/14/49/71/559144971.db2.gz	ZADKYXICIOWJKQ-UGJKGHESSA-N	0	0	418.515	2.978	40	30		HFEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101307245	559145059	/nfs/dbraw/zinc/14/50/59/559145059.db2.gz	SHSILPJOEKIVPE-BUONULKZSA-N	0	0	416.952	2.996	40	30		HFEBRN
CCOc1cc(/C=N\NC(=S)N/N=C\c2ccc(O)c(OCC)c2)ccc1O	ZINC000104372763	559160628	/nfs/dbraw/zinc/16/06/28/559160628.db2.gz	QSOKKSJVYIWIOP-ACXSEBCSSA-N	0	0	402.476	2.727	40	30		HFEBRN
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)NCC)c2)c1	ZINC000223880668	559185694	/nfs/dbraw/zinc/18/56/94/559185694.db2.gz	NIUCVAQCPHWXCQ-UHFFFAOYSA-N	0	0	418.515	2.830	40	30		HFEBRN
CO[C@@]12C[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@@]3(O)[C@@H]3CCC4=CC(=O)CC[C@]4(CO1)[C@H]32	ZINC000118936476	559206784	/nfs/dbraw/zinc/20/67/84/559206784.db2.gz	PGKJNAXCLTZKDU-JPUUQXDCSA-N	0	0	414.498	2.696	40	30		HFEBRN
O=C(OCC#CCSc1nnc(-c2ccco2)o1)C1=CC2C=CC=C[C@H]2OC1=O	ZINC000004501888	560606568	/nfs/dbraw/zinc/60/65/68/560606568.db2.gz	PCBHEELMLQKYOU-UKRRQHHQSA-N	0	0	410.407	2.562	40	30		HFEBRN
Cc1cc(NC(=O)CCC(=O)N(CC(=O)NC[C@H]2CCCO2)c2ccccc2)no1	ZINC000004875679	560614400	/nfs/dbraw/zinc/61/44/00/560614400.db2.gz	SKFPWCKWKYZETO-QGZVFWFLSA-N	0	0	414.462	2.870	40	30		HFEBRN
COc1ccc(CN=Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1	ZINC000005004978	560620566	/nfs/dbraw/zinc/62/05/66/560620566.db2.gz	FFDHOGJEPUSNEL-LFVJCYFKSA-N	0	0	419.489	2.775	40	30		HFEBRN
C#CCN1C(=O)S/C(=C/c2cc(I)c(O)c(OC)c2)C1=O	ZINC000409047277	560669739	/nfs/dbraw/zinc/66/97/39/560669739.db2.gz	OAOSVASIPPVTJC-YRNVUSSQSA-N	0	0	415.208	2.675	40	30		HFEBRN
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1cc(Br)ccc1OC	ZINC000409139124	560683197	/nfs/dbraw/zinc/68/31/97/560683197.db2.gz	MSCSVWGEBRUHQH-AWEZNQCLSA-N	0	0	408.248	2.922	40	30		HFEBRN
C#CCOc1c(Cl)cc([C@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	ZINC000409144899	560684498	/nfs/dbraw/zinc/68/44/98/560684498.db2.gz	POADNNIRQJGKKT-MRXNPFEDSA-N	0	0	417.845	2.825	40	30		HFEBRN
CCn1c(Sc2ccc([N+](=O)[O-])cc2/C=N/NC(N)=S)nnc1-c1ccco1	ZINC000409189799	560691122	/nfs/dbraw/zinc/69/11/22/560691122.db2.gz	SVODXKWCSUGPHJ-GIJQJNRQSA-N	0	0	417.476	2.785	40	30		HFEBRN
Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@@H]2c1cccc(Cl)c1	ZINC000003641066	560734049	/nfs/dbraw/zinc/73/40/49/560734049.db2.gz	WVXAMQUVYXAFPP-HNNXBMFYSA-N	0	0	405.841	2.902	40	30		HFEBRN
CCCCN1c2ccccc2[C@]2(C1=O)C(C(=O)OCC)=C(N)OC1=C2C(=O)CCC1	ZINC000010339234	560768361	/nfs/dbraw/zinc/76/83/61/560768361.db2.gz	HFZRBKWHBSLMGV-HSZRJFAPSA-N	0	0	410.470	2.842	40	30		HFEBRN
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNc1ccc(S(N)(=O)=O)cc1	ZINC000016249478	560859615	/nfs/dbraw/zinc/85/96/15/560859615.db2.gz	ONIDNSSIFPDBKU-FOKLQQMPSA-N	0	0	405.439	2.771	40	30		HFEBRN
CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc(OC)c1)S(C)(=O)=O	ZINC000220617765	568507530	/nfs/dbraw/zinc/50/75/30/568507530.db2.gz	NHYVGIMKKLVXPV-IBGZPJMESA-N	0	0	401.488	2.945	40	30		HFEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@H]4C(=O)C5=C(O)CC[C@@]3(C)[C@@]54C#N)[C@@H]1CC[C@@]21CCC(=O)O1	ZINC000122622741	568716658	/nfs/dbraw/zinc/71/66/58/568716658.db2.gz	NZCAVZYUHDBHGW-CRJXZWFNSA-N	0	0	411.498	2.573	40	30		HFEBRN
COc1ccc(C)cc1S(=O)(=O)N1CCC[C@@H](C(=O)Nc2cccc(C#N)c2)C1	ZINC000222548397	568763311	/nfs/dbraw/zinc/76/33/11/568763311.db2.gz	SMWOXJVRPAWCKX-QGZVFWFLSA-N	0	0	413.499	2.915	40	30		HFEBRN
N=C(NN=Cc1ccccc1F)S[C@@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000003188619	568860381	/nfs/dbraw/zinc/86/03/81/568860381.db2.gz	OWSGZPBDJXYISN-SBUZPKSBSA-N	0	0	415.406	2.657	40	30		HFEBRN
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C2CCC2)CCO1	ZINC000072389197	568920190	/nfs/dbraw/zinc/92/01/90/568920190.db2.gz	FRYUSFOIGQFPHS-VWLOTQADSA-N	0	0	419.525	2.991	40	30		HFEBRN
C=CCn1nnc(NC(=O)c2cc(Br)cc(Br)c2OC)n1	ZINC000010010745	568987735	/nfs/dbraw/zinc/98/77/35/568987735.db2.gz	SPUFYMDBYAPDMY-UHFFFAOYSA-N	0	0	417.061	2.645	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](CC)N(c1ccccc1)S(C)(=O)=O	ZINC000013685858	569000460	/nfs/dbraw/zinc/00/04/60/569000460.db2.gz	HDQKDHISAJVFTN-IBGZPJMESA-N	0	0	415.515	2.786	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O	ZINC000019015507	569017658	/nfs/dbraw/zinc/01/76/58/569017658.db2.gz	XFWIFEAEWUAJCC-DHIUTWEWSA-N	0	0	419.525	2.943	40	30		HFEBRN
N#Cc1ccccc1OCC(=O)NCc1nnc2c(Cl)cc(C(F)(F)F)cn12	ZINC000036625370	569211206	/nfs/dbraw/zinc/21/12/06/569211206.db2.gz	SABSURIAOXNCNG-UHFFFAOYSA-N	0	0	409.755	2.968	40	30		HFEBRN
C=CCNC(=O)COc1ccc(S(=O)(=O)Nc2ccc(OCC)cc2)cc1C	ZINC000007362019	569337361	/nfs/dbraw/zinc/33/73/61/569337361.db2.gz	CETDAWOTPHXQJJ-UHFFFAOYSA-N	0	0	404.488	2.876	40	30		HFEBRN
Cc1ccsc1C(=O)N1CCOC[C@@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306135242	569386158	/nfs/dbraw/zinc/38/61/58/569386158.db2.gz	OLLJKYGZDOJDMF-LAUBAEHRSA-N	0	0	412.515	2.826	40	30		HFEBRN
Cn1cc(C(=O)N2CC(F)(F)C[C@@]3(CCCN(c4cccc(C#N)c4)C3=O)C2)cn1	ZINC000306136159	569386282	/nfs/dbraw/zinc/38/62/82/569386282.db2.gz	PLDCJEVCQDJMOJ-FQEVSTJZSA-N	0	0	413.428	2.586	40	30		HFEBRN
CCOC(=O)c1c(C)c(C)sc1NC(=O)Cn1c(C)cc(COC)c(C#N)c1=O	ZINC000409412676	569387173	/nfs/dbraw/zinc/38/71/73/569387173.db2.gz	WWIZWRHGEIDSHW-UHFFFAOYSA-N	0	0	417.487	2.669	40	30		HFEBRN
COc1ccc(-c2noc([C@@H]3C[C@H](NC(=O)c4ccc(C#N)cc4)CN3C)n2)cc1	ZINC000012529912	291224722	/nfs/dbraw/zinc/22/47/22/291224722.db2.gz	LDJMCHWSPMPXMU-HKUYNNGSSA-N	0	0	403.442	2.792	40	30	biogenic,in-vitro	HFEBRN
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000225040306	519036167	/nfs/dbraw/zinc/03/61/67/519036167.db2.gz	SDNQPWDVJOPHQK-UHFFFAOYSA-N	0	0	420.443	2.918	40	30		HFEBRN
C=CCOc1cccc(NC(=O)CN(c2ccccc2F)S(=O)(=O)N(C)C)c1	ZINC000044900077	519055010	/nfs/dbraw/zinc/05/50/10/519055010.db2.gz	NYILICHZIDQWTM-UHFFFAOYSA-N	0	0	407.467	2.642	40	30		HFEBRN
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H]3C[C@]12[C@@H](O)O3	ZINC000077270714	519755165	/nfs/dbraw/zinc/75/51/65/519755165.db2.gz	JUHQUIOIVOVZQG-UCXBLYIOSA-N	0	0	402.487	2.574	40	30	in-vitro	HFEBRN
CCN1C[C@@]2([N+](=O)[O-])c3ccccc3C(=O)[C@@]([N+](=O)[O-])(C1)[C@@H]2CC(=O)c1ccccc1	ZINC000036033912	521727498	/nfs/dbraw/zinc/72/74/98/521727498.db2.gz	ITIAKBGSKJZALU-CEMLEFRQSA-N	0	0	423.425	2.595	40	30		HFEBRN
COCc1cc(C)nc(N=NCc2ccc(SCCO)c([N+](=O)[O-])c2)c1C#N	ZINC000032124803	522920542	/nfs/dbraw/zinc/92/05/42/522920542.db2.gz	FTMFYUAFOPJAGS-JMIUGGIZSA-N	0	0	401.448	2.847	40	30		HFEBRN
COc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318339	524018973	/nfs/dbraw/zinc/01/89/73/524018973.db2.gz	PKGBRBMYIGYRSH-CQOSDQHZSA-N	0	0	416.524	2.606	40	30		HFEBRN
C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1	ZINC000408584073	557484064	/nfs/dbraw/zinc/48/40/64/557484064.db2.gz	LLIITCSLQZCFPO-UHFFFAOYSA-N	0	0	408.907	2.842	40	30		HFEBRN
C=CCOc1ccc(NC(=O)CN(c2ccc(OC)cc2OC)S(C)(=O)=O)cc1	ZINC000408604619	557527218	/nfs/dbraw/zinc/52/72/18/557527218.db2.gz	HJHJWMIGFNMFOQ-UHFFFAOYSA-N	0	0	420.487	2.673	40	30		HFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)cc1	ZINC000004765533	557596122	/nfs/dbraw/zinc/59/61/22/557596122.db2.gz	VCBASRSLEQYOGP-LLSQANQASA-N	0	0	413.470	2.957	40	30		HFEBRN
Clc1ccc(C=NNc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1	ZINC000408718240	557760796	/nfs/dbraw/zinc/76/07/96/557760796.db2.gz	DPHRKYGGXAWFNK-BUVRLJJBSA-N	0	0	423.908	2.842	40	30		HFEBRN
N#CCOc1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)cc1I	ZINC000408750891	557812363	/nfs/dbraw/zinc/81/23/63/557812363.db2.gz	TUOUIIKKWGEEGB-LSCVHKIXSA-N	0	0	423.170	2.943	40	30		HFEBRN
Cc1ccc(C)c(N(CC(=O)Nc2ccc(CC#N)cc2)S(=O)(=O)N(C)C)c1	ZINC000020244719	558350985	/nfs/dbraw/zinc/35/09/85/558350985.db2.gz	JZXCGFOFRLHSLN-UHFFFAOYSA-N	0	0	400.504	2.621	40	30		HFEBRN
CN(C)c1ncc(CN2CCC[C@@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)cn1	ZINC000585293263	559125794	/nfs/dbraw/zinc/12/57/94/559125794.db2.gz	DQRBLLOGVYJGPY-LJQANCHMSA-N	0	0	401.478	2.680	40	30		HFEBRN
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	ZINC000101060618	559142960	/nfs/dbraw/zinc/14/29/60/559142960.db2.gz	WQYPYONVBUROEM-KBUSKATCSA-N	0	0	423.741	2.724	40	30		HFEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301501	559144708	/nfs/dbraw/zinc/14/47/08/559144708.db2.gz	XYELVXZVUQPNJA-NNGLLJABSA-N	0	0	409.577	2.790	40	30		HFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(C(F)(F)F)c1)C1CC1	ZINC000101311424	559145521	/nfs/dbraw/zinc/14/55/21/559145521.db2.gz	VLAPYUISKPAMPQ-MMWUGRLFSA-N	0	0	404.435	2.717	40	30		HFEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319223	559146386	/nfs/dbraw/zinc/14/63/86/559146386.db2.gz	WSPKUMYEODQIFK-XJUSPUEMSA-N	0	0	421.588	2.853	40	30		HFEBRN
C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc(NC(C)=O)cc1	ZINC000224899203	559261243	/nfs/dbraw/zinc/26/12/43/559261243.db2.gz	OGNJGJRMTCMXSQ-UHFFFAOYSA-N	0	0	405.432	2.943	40	30		HFEBRN
C=CCN(c1ccc(C(=O)Nc2ccc(N3CCOCC3)cc2)cc1)S(C)(=O)=O	ZINC000224993617	559266037	/nfs/dbraw/zinc/26/60/37/559266037.db2.gz	QIMFBCYXILFKSX-UHFFFAOYSA-N	0	0	415.515	2.728	40	30		HFEBRN
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000225014940	559267606	/nfs/dbraw/zinc/26/76/06/559267606.db2.gz	NRRMHEDPPVMSHK-UHFFFAOYSA-N	0	0	406.416	2.528	40	30		HFEBRN
C=CCSc1nnc([N-]S(=O)(=O)c2ccc3c(c2)sc(=O)n3C)s1	ZINC000225685178	559272120	/nfs/dbraw/zinc/27/21/20/559272120.db2.gz	RYJVULPSNVKXDP-UHFFFAOYSA-N	0	0	400.532	2.530	40	30		HFEBRN
C=CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(OC)c(OC)cc1OC)CC(=O)N2	ZINC000004944339	560616424	/nfs/dbraw/zinc/61/64/24/560616424.db2.gz	XCNJLWVBSVFMGM-LLVKDONJSA-N	0	0	403.460	2.548	40	30		HFEBRN
C=CCSc1nc(=O)c2c(n1C)NC(=O)C[C@@H]2c1cc(OC)c(OC)cc1OC	ZINC000004944627	560616465	/nfs/dbraw/zinc/61/64/65/560616465.db2.gz	DTKVTZDFFLJEGF-GFCCVEGCSA-N	0	0	417.487	2.558	40	30		HFEBRN
C=CCN1C(=O)N/C(=C/c2ccc(OCC(=O)Nc3ccccc3)c(OC)c2)C1=O	ZINC000409128338	560681356	/nfs/dbraw/zinc/68/13/56/560681356.db2.gz	FFVMNNRNVOQNBV-SFQUDFHCSA-N	0	0	407.426	2.791	40	30		HFEBRN
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@H]3CCCO3)c3ccccc23)C1=O	ZINC000409139680	560683288	/nfs/dbraw/zinc/68/32/88/560683288.db2.gz	CVZKLWWEUZVNOD-VXIUPONVSA-N	0	0	423.494	2.606	40	30		HFEBRN
COc1cc(/C=C2\SC(=O)N(CC(=O)OCC(C)C)C2=O)ccc1OCC#N	ZINC000409211867	560695439	/nfs/dbraw/zinc/69/54/39/560695439.db2.gz	KKWGLAKBJSMIKS-SXGWCWSVSA-N	0	0	404.444	2.833	40	30		HFEBRN
CCOC(=O)COc1cc(/C=N\NC(=S)NCc2ccccc2)ccc1OC	ZINC000409216659	560697310	/nfs/dbraw/zinc/69/73/10/560697310.db2.gz	NKFIVJLQJJTOIL-XKZIYDEJSA-N	0	0	401.488	2.635	40	30		HFEBRN
C=CCOc1c(OCC)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]	ZINC000409341017	560711325	/nfs/dbraw/zinc/71/13/25/560711325.db2.gz	BVKHYYLCUZVHLQ-UHFFFAOYSA-N	0	0	410.386	2.856	40	30		HFEBRN
C=CCN(c1ccc(C(=O)Nc2cc(C(=O)OC)ccc2C)cc1)S(C)(=O)=O	ZINC000409410984	560721455	/nfs/dbraw/zinc/72/14/55/560721455.db2.gz	BUSPOQHTESRJPK-UHFFFAOYSA-N	0	0	402.472	2.986	40	30		HFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccccc3OCCCC)N2N1	ZINC000588225100	560742774	/nfs/dbraw/zinc/74/27/74/560742774.db2.gz	PPIFEZYGIBVMPR-NRFANRHFSA-N	0	0	420.538	2.928	40	30		HFEBRN
O=C1N(C[C@@H]2CO2)[C@@H](c2ccccc2)N2C(=O)N(C[C@@H]3CO3)[C@@H](c3ccccc3)N12	ZINC000004728704	560871792	/nfs/dbraw/zinc/87/17/92/560871792.db2.gz	JNKSXJHURXOFMG-UAFMIMERSA-N	0	0	406.442	2.572	40	30		HFEBRN
C=CCN1CCN([C@H](c2nnnn2Cc2ccccc2)c2ccccc2OC)CC1	ZINC000019569134	560874234	/nfs/dbraw/zinc/87/42/34/560874234.db2.gz	CMVJEIUGBJMYPD-QFIPXVFZSA-N	0	0	404.518	2.623	40	30		HFEBRN
COc1ccc(S(=O)(=O)N(C)C)cc1CCC(=O)Nc1ccc(CC#N)cc1	ZINC000223528183	568551060	/nfs/dbraw/zinc/55/10/60/568551060.db2.gz	HRHPFYFELPBPOM-UHFFFAOYSA-N	0	0	401.488	2.583	40	30		HFEBRN
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)cc1Cl	ZINC000226058207	568692376	/nfs/dbraw/zinc/69/23/76/568692376.db2.gz	FBNUKSQNQXUDGK-UHFFFAOYSA-N	0	0	407.879	2.674	40	30		HFEBRN
C=CCOc1c(CC=C)cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc1OCC	ZINC000059140007	568701927	/nfs/dbraw/zinc/70/19/27/568701927.db2.gz	WAFFRIGZXVNRMV-UHFFFAOYSA-N	0	0	400.500	2.977	40	30		HFEBRN
COC(=O)[C@@H]1C(N=Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OC)[C@@H]1c1ccccc1	ZINC000228707395	568712277	/nfs/dbraw/zinc/71/22/77/568712277.db2.gz	FNQSYUISCOHNER-KNONJVJPSA-N	0	0	410.470	2.971	40	30		HFEBRN
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CC(=O)NCCc3cccs3)C2)c1	ZINC000585095795	568742196	/nfs/dbraw/zinc/74/21/96/568742196.db2.gz	LJNPTMXRONDOKY-LJQANCHMSA-N	0	0	419.510	2.762	40	30		HFEBRN
CCN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(Br)cc1	ZINC000226054365	568785040	/nfs/dbraw/zinc/78/50/40/568785040.db2.gz	KNIMBWNWNGSVMS-UHFFFAOYSA-N	0	0	422.304	2.970	40	30		HFEBRN
CCCCCCCC(=O)N[C@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl	ZINC000003106847	568855882	/nfs/dbraw/zinc/85/58/82/568855882.db2.gz	ADUZMCGYZNVDAN-YPMHNXCESA-N	0	0	407.791	2.936	40	30		HFEBRN
C=CCNC(=O)CCc1c(C)nc2cc([C@H]3CCN(C(=O)C(C)(C)C)C3)nn2c1C	ZINC000072369632	568920186	/nfs/dbraw/zinc/92/01/86/568920186.db2.gz	YACBMBYPLIYZSW-KRWDZBQOSA-N	0	0	411.550	2.943	40	30		HFEBRN
COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@H]1c1ccc([N+](=O)[O-])cc1)OC	ZINC000005799971	568935839	/nfs/dbraw/zinc/93/58/39/568935839.db2.gz	JXPXOUJQEMHIMC-GOSISDBHSA-N	0	0	412.398	2.792	40	30		HFEBRN
CCOc1ccc(C(=O)C2C(C(=O)OC)=Nc3nnnn3[C@@H]2c2cccc(F)c2)cc1	ZINC000010232113	568941007	/nfs/dbraw/zinc/94/10/07/568941007.db2.gz	GEVBDEBLCNEKBS-GOSISDBHSA-N	0	0	423.404	2.536	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccc(F)cc1)S(C)(=O)=O	ZINC000007872058	568970165	/nfs/dbraw/zinc/97/01/65/568970165.db2.gz	OJTZWWODKOWIBM-CQSZACIVSA-N	0	0	419.478	2.535	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	ZINC000019015464	569017535	/nfs/dbraw/zinc/01/75/35/569017535.db2.gz	WCCZLAHRYUAVRY-GOTSBHOMSA-N	0	0	419.525	2.943	40	30		HFEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3[C@H](C)CCC[C@H]3C)cc2)C1	ZINC000008222360	569339930	/nfs/dbraw/zinc/33/99/30/569339930.db2.gz	GNJCBKJDMCIUAW-KZNAEPCWSA-N	0	0	413.518	2.510	40	30		HFEBRN
CCNC(=S)N/N=C/c1cccc(OC)c1OCC(=O)Nc1ccc(F)cc1	ZINC000107789143	569362806	/nfs/dbraw/zinc/36/28/06/569362806.db2.gz	FCKHHDKZEXEYDZ-SSDVNMTOSA-N	0	0	404.467	2.670	40	30		HFEBRN
CCOC(=O)c1sc(NC(=O)CN2CCN(c3ccccc3)CC2)c(C#N)c1C	ZINC000408545813	569385810	/nfs/dbraw/zinc/38/58/10/569385810.db2.gz	AHWLBHOHCUFNJK-UHFFFAOYSA-N	0	0	412.515	2.866	40	30		HFEBRN
N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(F)cc2)C[C@@]1(O)C(F)(F)F	ZINC000408562679	569385846	/nfs/dbraw/zinc/38/58/46/569385846.db2.gz	AFABXUMZPKAWEI-GOSISDBHSA-N	0	0	407.323	2.964	40	30		HFEBRN
COCc1cc(C)nc(SCC(=O)NCCc2ccc(OC)c(OC)c2)c1C#N	ZINC000408729830	569386320	/nfs/dbraw/zinc/38/63/20/569386320.db2.gz	JJYYKJIZRFXIPK-UHFFFAOYSA-N	0	0	415.515	2.876	40	30		HFEBRN
COc1cc(/C=C2/SC(=O)N(Cc3ccccc3C#N)C2=O)ccc1OCC(N)=O	ZINC000409167820	569386688	/nfs/dbraw/zinc/38/66/88/569386688.db2.gz	NQZBUAQNJKFYGX-GIJQJNRQSA-N	0	0	423.450	2.667	40	30		HFEBRN
COCc1c(Br)c(C)n(CC(=O)Nc2cccc(C)c2)c(=O)c1C#N	ZINC000409370503	569387113	/nfs/dbraw/zinc/38/71/13/569387113.db2.gz	RVYDYKIDXUZLIV-UHFFFAOYSA-N	0	0	404.264	2.884	40	30		HFEBRN
CCOC(=O)C(=O)C(=CNc1nc(N)c(F)cc1F)c1cc(F)c(F)cc1F	ZINC000575624132	571310762	/nfs/dbraw/zinc/31/07/62/571310762.db2.gz	JPIINNUETYKZPE-SOFGYWHQSA-N	0	0	401.291	2.945	40	30		HFEBRN
CCOC(=O)Oc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@@H](C2)N(C(=O)OCC)CC[C@]314	ZINC000034651036	290701175	/nfs/dbraw/zinc/70/11/75/290701175.db2.gz	OIMGGBNBEIKFKD-GZAFZTIPSA-N	0	0	413.426	2.763	40	30	biogenic,in-vitro	HFEBRN
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000101303986	518550236	/nfs/dbraw/zinc/55/02/36/518550236.db2.gz	CLVYOOQNJPVULR-QTTXMIHLSA-N	0	0	400.953	2.983	40	30		HFEBRN
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000032503672	518552545	/nfs/dbraw/zinc/55/25/45/518552545.db2.gz	QHNJXWJXLWUZFE-DBOZTHHTSA-N	0	0	400.953	2.983	40	30		HFEBRN
C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(C)c1	ZINC000022268085	518916016	/nfs/dbraw/zinc/91/60/16/518916016.db2.gz	ZBFBQAWDWOZZFG-LJQANCHMSA-N	0	0	402.516	2.586	40	30		HFEBRN
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	ZINC000036638615	521899789	/nfs/dbraw/zinc/89/97/89/521899789.db2.gz	OSQBKDSUXJBCCL-LOFRJLRMSA-N	0	0	416.952	2.996	40	30		HFEBRN
COc1cc(CN=Nc2nncn2N)ccc1OC(=O)c1cc(F)c(F)cc1Cl	ZINC000035174968	522008205	/nfs/dbraw/zinc/00/82/05/522008205.db2.gz	WXAHZQPDKBZZGE-HOEBFWFUSA-N	0	0	422.779	2.597	40	30		HFEBRN
CN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Br)cc1	ZINC000031705247	522501585	/nfs/dbraw/zinc/50/15/85/522501585.db2.gz	AITPBAABAYPNCV-UHFFFAOYSA-N	0	0	422.304	2.774	40	30		HFEBRN
COCCCNC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3	ZINC000018163391	522994428	/nfs/dbraw/zinc/99/44/28/522994428.db2.gz	ODSGMEMXLCTXCA-UHFFFAOYSA-N	0	0	401.492	2.549	40	30		HFEBRN
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(F)cc1)C1C(=O)C[C@H](C)CC1=N2	ZINC000022608601	523248562	/nfs/dbraw/zinc/24/85/62/523248562.db2.gz	RTSKPVXNXJELLV-QGHHPUGFSA-N	0	0	402.451	2.950	40	30		HFEBRN
COC(=O)[C@H]1C(N=Nc2ccccc2)C[C@@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1	ZINC000035323703	523942171	/nfs/dbraw/zinc/94/21/71/523942171.db2.gz	FNQSYUISCOHNER-KETMSFMISA-N	0	0	410.470	2.971	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)cc1	ZINC000032506213	524243057	/nfs/dbraw/zinc/24/30/57/524243057.db2.gz	CREIDUHOFFQDFD-CQOSDQHZSA-N	0	0	400.525	2.839	40	30		HFEBRN
Cc1ccccc1N1C(=NC(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101311983	525219430	/nfs/dbraw/zinc/21/94/30/525219430.db2.gz	VEQZHRJTAIYHRF-ZYGCFWSJSA-N	0	0	400.525	2.839	40	30		HFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(F)cc1)c1ccccc1	ZINC000101315281	527661359	/nfs/dbraw/zinc/66/13/59/527661359.db2.gz	RBVLGJOSDNYXEH-QNWGQDPCSA-N	0	0	418.515	2.779	40	30		HFEBRN
O=C(NC[C@H]1CCCO1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1	ZINC000002938218	557428570	/nfs/dbraw/zinc/42/85/70/557428570.db2.gz	FADLZIDFHOKIHR-MJGOQNOKSA-N	0	0	406.479	2.851	40	30		HFEBRN
O=C(NC[C@@H]1CCCO1)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1	ZINC000002938224	557428598	/nfs/dbraw/zinc/42/85/98/557428598.db2.gz	FADLZIDFHOKIHR-PKOBYXMFSA-N	0	0	406.479	2.851	40	30		HFEBRN
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccc([N+](=O)[O-])cc2)N2NN=NC2=N1	ZINC000035147391	557451513	/nfs/dbraw/zinc/45/15/13/557451513.db2.gz	YQCSACMXYCQMAX-KRWDZBQOSA-N	0	0	420.385	2.811	40	30		HFEBRN
CCOC(=O)[C@H](CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cccc(OC)c1	ZINC000005743135	557672357	/nfs/dbraw/zinc/67/23/57/557672357.db2.gz	JQSCPPQBDYRFTA-WAKXPGHKSA-N	0	0	418.362	2.920	40	30		HFEBRN
COc1ccc2c(c1)CC[C@@H](OS(=O)(=O)C[C@]13CC[C@H](CC1=O)C3(C)C)C2=O	ZINC000005742309	557672433	/nfs/dbraw/zinc/67/24/33/557672433.db2.gz	AAOLLBKWRGWTEW-SOIKWTOOSA-N	0	0	406.500	2.935	40	30		HFEBRN
CC(=NNc1nnc(SCC(=O)Nc2ccccn2)[nH]1)c1ccc([N+](=O)[O-])cc1	ZINC000020159932	558342625	/nfs/dbraw/zinc/34/26/25/558342625.db2.gz	GCFJSHKYPNSMTF-SRZZPIQSSA-N	0	0	412.435	2.675	40	30		HFEBRN
CCC(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)c(C)c1	ZINC000016741032	558803432	/nfs/dbraw/zinc/80/34/32/558803432.db2.gz	AKQFUYRMSNFJRT-OVJMFRMASA-N	0	0	417.350	2.769	40	30		HFEBRN
CC(=O)c1ccc(NC(=O)C(=CC(=O)C=Cc2ccccc2)NNC(N)=S)cc1	ZINC000017216027	558825972	/nfs/dbraw/zinc/82/59/72/558825972.db2.gz	VAXAVVZQELEXOO-WNLZPUCHSA-N	0	0	408.483	2.690	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccccc2F)S(C)(=O)=O)s1	ZINC000223290302	559118395	/nfs/dbraw/zinc/11/83/95/559118395.db2.gz	JLAINQFHWHMBAV-JTQLQIEISA-N	0	0	416.525	2.749	40	30		HFEBRN
CN(CCC#N)C(=O)c1csc(Nc2cccc(C3CCN(CC#N)CC3)n2)n1	ZINC000585293434	559126045	/nfs/dbraw/zinc/12/60/45/559126045.db2.gz	HGXUIAQHQSJQNU-UHFFFAOYSA-N	0	0	409.519	2.970	40	30		HFEBRN
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1Cl	ZINC000101060621	559142958	/nfs/dbraw/zinc/14/29/58/559142958.db2.gz	WQYPYONVBUROEM-HPJJITKJSA-N	0	0	423.741	2.724	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)c(Cl)c1	ZINC000101316241	559146014	/nfs/dbraw/zinc/14/60/14/559146014.db2.gz	CKFATUHNVYJSLR-MHLBVLOLSA-N	0	0	402.925	2.750	40	30		HFEBRN
Cc1ccccc1[C@H](c1ccccc1)C(COS(C)(=O)=O)COS(C)(=O)=O	ZINC000104044637	559157449	/nfs/dbraw/zinc/15/74/49/559157449.db2.gz	UCUZQOQAUDVEKM-LJQANCHMSA-N	0	0	412.529	2.696	40	30		HFEBRN
CC(=O)Nc1ccc(/C=N\N2CCN(/N=C\c3ccc(NC(C)=O)cc3)CC2)cc1	ZINC000104084489	559157664	/nfs/dbraw/zinc/15/76/64/559157664.db2.gz	FQDZUNHXALYAAI-MPKYGIEOSA-N	0	0	406.490	2.589	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000118917853	559205844	/nfs/dbraw/zinc/20/58/44/559205844.db2.gz	YQRNSFDWVLAWQX-RWWZUALXSA-N	0	0	420.477	2.509	40	30		HFEBRN
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000224762331	559257020	/nfs/dbraw/zinc/25/70/20/559257020.db2.gz	SKFIOJFGSGREED-UHFFFAOYSA-N	0	0	420.443	2.918	40	30		HFEBRN
C=CCOc1ccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	ZINC000225037572	559268415	/nfs/dbraw/zinc/26/84/15/559268415.db2.gz	PPPVCGFXRCEYMO-UHFFFAOYSA-N	0	0	420.487	2.528	40	30		HFEBRN
NC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(Br)cc2)cc1	ZINC000408758862	559271418	/nfs/dbraw/zinc/27/14/18/559271418.db2.gz	SQPGSBVYWFWKND-DJKKODMXSA-N	0	0	407.293	2.634	40	30		HFEBRN
CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000004083877	560193375	/nfs/dbraw/zinc/19/33/75/560193375.db2.gz	KYJGQLUNABFGGK-RPPPWEFESA-N	0	0	416.514	2.519	40	30	in-vitro	HFEBRN
N#CCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@@H]([C@@H]23)[C@@H]2C(=O)N(c3ccccc3)C(=O)[C@@H]42)cc1	ZINC000004744590	560608490	/nfs/dbraw/zinc/60/84/90/560608490.db2.gz	OBVYLNOOHNFOAS-AGMHDLFCSA-N	0	0	413.433	2.764	40	30		HFEBRN
COc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)ccc1OCC(N)=O	ZINC000408964971	560658937	/nfs/dbraw/zinc/65/89/37/560658937.db2.gz	JGABRJGPZQMIAI-CXUHLZMHSA-N	0	0	401.419	2.590	40	30		HFEBRN
COCc1cc(C)nc([N-][NH+]=Cc2cc([N+](=O)[O-])ccc2N2CCN(C)CC2)c1C#N	ZINC000409007880	560664839	/nfs/dbraw/zinc/66/48/39/560664839.db2.gz	RCOBCWLMRJZVBC-YDZHTSKRSA-N	0	0	423.477	2.514	40	30		HFEBRN
COC(=O)COc1ccc(/C=N\NC(F)(F)C(F)(F)C(F)(F)F)cc1OC	ZINC000409050218	560669925	/nfs/dbraw/zinc/66/99/25/560669925.db2.gz	SOEDQOJVNJDNCT-HCDFXORVSA-N	0	0	406.254	2.961	40	30		HFEBRN
C#CCOc1ccc(/C=C2\SC(NC(=O)CC)=C(C(=O)OCC)C2=O)cc1OC	ZINC000409081076	560673780	/nfs/dbraw/zinc/67/37/80/560673780.db2.gz	MYVMYGBZEFFKTI-VBKFSLOCSA-N	0	0	415.467	2.665	40	30		HFEBRN
CCOc1cc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)ccc1OCC(N)=O	ZINC000409224419	560699029	/nfs/dbraw/zinc/69/90/29/560699029.db2.gz	KAGBWLIMGSCVDC-UHFFFAOYSA-N	0	0	410.470	2.650	40	30		HFEBRN
CCNC(=S)N/N=C/c1cc(I)c(OC)c(OCC)c1	ZINC000409371750	560716915	/nfs/dbraw/zinc/71/69/15/560716915.db2.gz	HDOUKYNQAWWHJD-LZYBPNLTSA-N	0	0	407.277	2.516	40	30		HFEBRN
C=CCSC1=NN2[C@H](C(=O)N1)c1ccccc1N[C@@]21C(=O)Nc2ccc(F)cc21	ZINC000588229275	560743770	/nfs/dbraw/zinc/74/37/70/560743770.db2.gz	RSDXVNUMVIPULZ-OXJNMPFZSA-N	0	0	409.446	2.719	40	30		HFEBRN
Cc1cc(C)nc(N=C(NC(=O)CC(C)C)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)n1	ZINC000010382035	560768555	/nfs/dbraw/zinc/76/85/55/560768555.db2.gz	QADMHQWDUDWUEB-MSOLQXFVSA-N	0	0	422.533	2.715	40	30		HFEBRN
C=CCN1C[C@@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccc(C)nc4)o3)CC2)CC1=O	ZINC000100155901	568465726	/nfs/dbraw/zinc/46/57/26/568465726.db2.gz	NUQRGBSHSYLWGB-SCTDSRPQSA-N	0	0	423.517	2.865	40	30		HFEBRN
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	ZINC000226044549	568691645	/nfs/dbraw/zinc/69/16/45/568691645.db2.gz	XNORTECHHCLKCF-UHFFFAOYSA-N	0	0	413.499	2.900	40	30		HFEBRN
CC[C@H](C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1	ZINC000226086709	568693646	/nfs/dbraw/zinc/69/36/46/568693646.db2.gz	BKKCAPFQFTZNSM-HNNXBMFYSA-N	0	0	401.488	2.847	40	30		HFEBRN
O=[N+]([O-])c1ccc(N=NCc2ccccc2O)c(S(=O)(=O)N2CCCCC2)c1	ZINC000059523114	568709050	/nfs/dbraw/zinc/70/90/50/568709050.db2.gz	WANJTIXXSNOSLN-CPNJWEJPSA-N	0	0	404.448	2.921	40	30		HFEBRN
CCOc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1	ZINC000260731103	568736868	/nfs/dbraw/zinc/73/68/68/568736868.db2.gz	CIGCRMKUHZVAMG-KRWDZBQOSA-N	0	0	413.499	2.996	40	30		HFEBRN
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CC(=O)N3CCC(F)(F)CC3)C2)c1	ZINC000585096070	568742342	/nfs/dbraw/zinc/74/23/42/568742342.db2.gz	ZCOXTSJEOFXOBT-GOSISDBHSA-N	0	0	413.428	2.600	40	30		HFEBRN
CN(C)c1ncc(CN2CCC[C@H]2c2ccnc(Nc3ccc(C#N)nc3)n2)cn1	ZINC000585293258	568746726	/nfs/dbraw/zinc/74/67/26/568746726.db2.gz	DQRBLLOGVYJGPY-IBGZPJMESA-N	0	0	401.478	2.680	40	30		HFEBRN
C=CCNC(=O)CSc1nc2ccccc2c(=O)n1CCCn1nc(C)cc1C	ZINC000002741082	568931764	/nfs/dbraw/zinc/93/17/64/568931764.db2.gz	GZKXXTAIIOPGCL-UHFFFAOYSA-N	0	0	411.531	2.694	40	30		HFEBRN
N#Cc1cc2cc3c(cc2nc1SCC(=O)NCc1ccc2c(c1)OCO2)OCO3	ZINC000035288661	569016882	/nfs/dbraw/zinc/01/68/82/569016882.db2.gz	NGRRALHWCRVJBC-UHFFFAOYSA-N	0	0	421.434	2.972	40	30		HFEBRN
C=CCOc1ccc(NC(=O)c2ccc(CS(=O)(=O)N3CCOCC3)cc2)cc1	ZINC000020488764	569018830	/nfs/dbraw/zinc/01/88/30/569018830.db2.gz	AXXFCDHHRJMQOI-UHFFFAOYSA-N	0	0	416.499	2.666	40	30		HFEBRN
COc1cccc(C2=NN(C(=O)COc3ccccc3C#N)[C@@](O)(C(F)(F)F)C2)c1	ZINC000408563141	569385799	/nfs/dbraw/zinc/38/57/99/569385799.db2.gz	IUCPMORYFPOBMN-IBGZPJMESA-N	0	0	419.359	2.833	40	30		HFEBRN
CCN(C(=O)Cn1c(C)c(Br)c(COC)c(C#N)c1=O)c1ccccc1	ZINC000409368965	569387030	/nfs/dbraw/zinc/38/70/30/569387030.db2.gz	VEZDUNUZXWYHAW-UHFFFAOYSA-N	0	0	418.291	2.990	40	30		HFEBRN
CC(N=Nc1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCOCC1)c1cccs1	ZINC000009138752	569391655	/nfs/dbraw/zinc/39/16/55/569391655.db2.gz	IVYRNMKHAPYYJH-SFQUDFHCSA-N	0	0	410.477	2.513	40	30		HFEBRN
N#Cc1ccccc1Nc1cc(-c2cccc(OC(F)(F)F)c2)nc(NCCO)n1	ZINC000329040787	569424001	/nfs/dbraw/zinc/42/40/01/569424001.db2.gz	SFOZQJLYRPCDKL-UHFFFAOYSA-N	0	0	415.375	2.905	40	30		HFEBRN
CC(=O)c1ccc(NC(=O)C(=CC(=O)C=Cc2ccccc2)NNC(N)=S)cc1	ZINC000104297042	518355775	/nfs/dbraw/zinc/35/57/75/518355775.db2.gz	VAXAVVZQELEXOO-GJLIPUNOSA-N	0	0	408.483	2.690	40	30		HFEBRN
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000225040183	519036104	/nfs/dbraw/zinc/03/61/04/519036104.db2.gz	QOPIYIATOQFUGE-UHFFFAOYSA-N	0	0	406.416	2.528	40	30		HFEBRN
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccccc2[N+](=O)[O-])cc1	ZINC000224762201	519036232	/nfs/dbraw/zinc/03/62/32/519036232.db2.gz	KGUJHMKBTXSDEG-UHFFFAOYSA-N	0	0	406.416	2.528	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@@H](CC)N(c2ccccc2)S(C)(=O)=O)s1	ZINC000224711275	519088347	/nfs/dbraw/zinc/08/83/47/519088347.db2.gz	RCCSKEKBXNYDEU-CYBMUJFWSA-N	0	0	412.562	3.000	40	30		HFEBRN
C=CCn1c(SCc2ccc(OC)cc2)nnc(Nc2ccc(C(N)=O)cc2)c1=O	ZINC000028537826	519242570	/nfs/dbraw/zinc/24/25/70/519242570.db2.gz	AHNGDQOOPPQXHF-UHFFFAOYSA-N	0	0	423.498	2.968	40	30		HFEBRN
CCCCNC(=S)N(C)/N=C\c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1	ZINC000033415301	520689136	/nfs/dbraw/zinc/68/91/36/520689136.db2.gz	VRCSEKSTXPKUTF-GRSHGNNSSA-N	0	0	407.525	2.815	40	30		HFEBRN
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C	ZINC000225083120	520773720	/nfs/dbraw/zinc/77/37/20/520773720.db2.gz	VVMYRFMYRXJILY-UHFFFAOYSA-N	0	0	417.443	2.728	40	30		HFEBRN
CCN(CC)S(=O)(=O)c1ccc(N=NCc2c(OC)cc(OC)cc2OC)nc1	ZINC000009617044	520797771	/nfs/dbraw/zinc/79/77/71/520797771.db2.gz	CTHZGBWEWQLSNE-FYJGNVAPSA-N	0	0	422.507	2.584	40	30		HFEBRN
CCN(CC)S(=O)(=O)c1ccc(N=NC(C)c2ccc3c(c2)OCCO3)nc1	ZINC000007986210	520798333	/nfs/dbraw/zinc/79/83/33/520798333.db2.gz	AOBAOEGIJPXWFZ-KGENOOAVSA-N	0	0	404.492	2.719	40	30		HFEBRN
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1	ZINC000032508372	521481835	/nfs/dbraw/zinc/48/18/35/521481835.db2.gz	XYVXMYKLFAPXFR-YTLYVFJMSA-N	0	0	410.561	2.728	40	30		HFEBRN
COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000032507655	524381663	/nfs/dbraw/zinc/38/16/63/524381663.db2.gz	NFOSNHFWFLLFLN-BUONULKZSA-N	0	0	416.952	2.996	40	30		HFEBRN
NC(=O)NC(=O)[C@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(F)cc2)S1	ZINC000015305079	526927365	/nfs/dbraw/zinc/92/73/65/526927365.db2.gz	PLVAULFRNIVDBE-GUYLDNPGSA-N	0	0	418.425	2.682	40	30		HFEBRN
O=S(=O)(N=C1NCN(C2CCCCCC2)CN1)c1ccc(Br)cc1	ZINC000030874599	527204729	/nfs/dbraw/zinc/20/47/29/527204729.db2.gz	MILZSPSPJGZMPZ-UHFFFAOYSA-N	0	0	415.357	2.626	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	ZINC000101300302	527274797	/nfs/dbraw/zinc/27/47/97/527274797.db2.gz	JPLHRNTYXKCMOO-GFGLJSBJSA-N	0	0	404.488	2.670	40	30		HFEBRN
COc1cccc(/C=N/NC(=S)N/N=C/c2cccc(OC)c2OC)c1OC	ZINC000001685031	557280696	/nfs/dbraw/zinc/28/06/96/557280696.db2.gz	SBZKDFUITZBPFC-HGEIODPWSA-N	0	0	402.476	2.553	40	30		HFEBRN
CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000004082910	557510991	/nfs/dbraw/zinc/51/09/91/557510991.db2.gz	MRECAIZOMKKXOZ-RPPPWEFESA-N	0	0	418.530	2.743	40	30	in-vitro	HFEBRN
C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc3C2)cc1Cl	ZINC000408617390	557544120	/nfs/dbraw/zinc/54/41/20/557544120.db2.gz	CTFGCQSZLAUHCT-UHFFFAOYSA-N	0	0	420.918	2.768	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3[C@@H](C)CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000004743999	557591563	/nfs/dbraw/zinc/59/15/63/557591563.db2.gz	ZWFSSTRQQHGWAU-JIKNWKIHSA-N	0	0	418.530	2.598	40	30		HFEBRN
CCOC(=O)[C@H](C(N)=O)c1nc2cc([N+](=O)[O-])ccc2nc1CC(=O)c1ccccc1	ZINC000005596266	557664224	/nfs/dbraw/zinc/66/42/24/557664224.db2.gz	JCYOFNXWVBEWIP-QMJOVRGKSA-N	0	0	422.397	2.524	40	30		HFEBRN
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(F)cc4)c(=O)n32)cc1	ZINC000408730636	557793127	/nfs/dbraw/zinc/79/31/27/557793127.db2.gz	SPISTIUTRGQONM-PRWBYUBPSA-N	0	0	422.481	2.972	40	30		HFEBRN
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(O)cc4)c(=O)n32)cc1	ZINC000408730966	557794293	/nfs/dbraw/zinc/79/42/93/557794293.db2.gz	XCJJXEBRKFNMBQ-PRWBYUBPSA-N	0	0	420.490	2.538	40	30		HFEBRN
COc1ccc(CN/N=C/c2cc([N+](=O)[O-])ccc2N2CCOCC2)cc1OC	ZINC000020196251	558345221	/nfs/dbraw/zinc/34/52/21/558345221.db2.gz	UWUWFLOPUWHVGF-HYARGMPZSA-N	0	0	400.435	2.572	40	30		HFEBRN
COc1ccccc1C=CC(=O)N=C(NCCc1c[nH]cn1)Nc1nc(C)cc(C)n1	ZINC000014729866	558665038	/nfs/dbraw/zinc/66/50/38/558665038.db2.gz	RIFJVFMEMQZXRC-CMDGGOBGSA-N	0	0	419.489	2.665	40	30		HFEBRN
Cc1cccc(N=C2S[C@@H](C)CN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1	ZINC000061704064	559088573	/nfs/dbraw/zinc/08/85/73/559088573.db2.gz	MPDGIYKQTKPRNI-MPHHAOFMSA-N	0	0	400.504	2.811	40	30		HFEBRN
Cn1c2nc(N=NCc3ccccc3)n(CCCc3ccccc3)c2c(=O)n(C)c1=O	ZINC000096306586	559109248	/nfs/dbraw/zinc/10/92/48/559109248.db2.gz	IVLLHKJHRQPUTK-LFVJCYFKSA-N	0	0	416.485	2.513	40	30		HFEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301337	559144548	/nfs/dbraw/zinc/14/45/48/559144548.db2.gz	PTNFQYGSXNNQOE-UOOAFGRTSA-N	0	0	407.561	2.544	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000101305957	559144967	/nfs/dbraw/zinc/14/49/67/559144967.db2.gz	ZTNXOJMRWWNVBR-JROKQLJMSA-N	0	0	404.488	2.670	40	30		HFEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	ZINC000101306604	559145067	/nfs/dbraw/zinc/14/50/67/559145067.db2.gz	PKBFLIZPVDIMDM-SCQYRGFBSA-N	0	0	418.515	2.665	40	30		HFEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101307236	559145069	/nfs/dbraw/zinc/14/50/69/559145069.db2.gz	SHSILPJOEKIVPE-DGJUHVGCSA-N	0	0	416.952	2.996	40	30		HFEBRN
Cc1cccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101312447	559145670	/nfs/dbraw/zinc/14/56/70/559145670.db2.gz	YQSNXQQWPQRUGG-QNWGQDPCSA-N	0	0	418.515	2.978	40	30		HFEBRN
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	ZINC000101317612	559146214	/nfs/dbraw/zinc/14/62/14/559146214.db2.gz	KILDNONXOQANBS-SXMUIAOJSA-N	0	0	416.524	2.887	40	30		HFEBRN
CCOc1cc(/C=N\N2CCN(/N=C\c3ccc(O)c(OCC)c3)CC2)ccc1O	ZINC000104084576	559157685	/nfs/dbraw/zinc/15/76/85/559157685.db2.gz	JYQDERZCRVJOIC-MPKYGIEOSA-N	0	0	412.490	2.881	40	30		HFEBRN
C=CCNC(=O)C1(Cc2ccccc2-c2cccc(C(=O)NCCO)c2)CCOCC1	ZINC000257325957	559283229	/nfs/dbraw/zinc/28/32/29/559283229.db2.gz	WVEYQRAXNRLLLI-UHFFFAOYSA-N	0	0	422.525	2.717	40	30		HFEBRN
CCOc1cccc(NC(=O)CSc2sc3c([nH]c(=O)[nH]c3=O)c2C#N)c1	ZINC000004987742	560619332	/nfs/dbraw/zinc/61/93/32/560619332.db2.gz	QMNDXWFDYZCHIC-UHFFFAOYSA-N	0	0	402.457	2.691	40	30		HFEBRN
CC[C@]1(C)NC(=O)N(N=Cc2sc(N3CCOCC3)nc2-c2ccccc2)C1=O	ZINC000007987625	560636452	/nfs/dbraw/zinc/63/64/52/560636452.db2.gz	UUGYLGQNFXOXPX-DZSVRRGNSA-N	0	0	413.503	2.701	40	30		HFEBRN
C#CCOc1c(Br)cc([C@@H]2NC(=O)NC(C)=C2C(=O)OCC)cc1OC	ZINC000408813132	560643534	/nfs/dbraw/zinc/64/35/34/560643534.db2.gz	FIZWKYWNNWAOSC-HNNXBMFYSA-N	0	0	423.263	2.661	40	30		HFEBRN
CCOC(=O)c1ccc(Nc2nc3nonc3nc2N=NCc2sccc2C)cc1	ZINC000408974596	560659968	/nfs/dbraw/zinc/65/99/68/560659968.db2.gz	BSMQOQJNSGCACL-KEBDBYFISA-N	0	0	423.458	2.593	40	30		HFEBRN
C#CCN1C(=O)S/C(=C\c2cn(CC(=O)NC[C@@H]3CCCO3)c3ccccc23)C1=O	ZINC000409139681	560683306	/nfs/dbraw/zinc/68/33/06/560683306.db2.gz	CVZKLWWEUZVNOD-YLRSXTQRSA-N	0	0	423.494	2.606	40	30		HFEBRN
C=CCNC(=S)N/N=C\c1ccc(C(=O)OCC(=O)Nc2ccc(C)cc2)cc1	ZINC000409213285	560696045	/nfs/dbraw/zinc/69/60/45/560696045.db2.gz	SGKLMTIHSXCOBA-QRVIBDJDSA-N	0	0	410.499	2.775	40	30		HFEBRN
CC(=O)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Br	ZINC000409342331	560711630	/nfs/dbraw/zinc/71/16/30/560711630.db2.gz	BHHKWMPPZXIOCK-UHFFFAOYSA-N	0	0	402.204	2.672	40	30		HFEBRN
CCOC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl	ZINC000409355905	560714509	/nfs/dbraw/zinc/71/45/09/560714509.db2.gz	FHRHCAHXWWWVFF-GFCCVEGCSA-N	0	0	415.833	2.968	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@]12c1ccccc1N(CC(C)C)C2=O	ZINC000009926756	560760587	/nfs/dbraw/zinc/76/05/87/560760587.db2.gz	ZQHGRLMKUNULSA-QHCPKHFHSA-N	0	0	410.470	2.698	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](C)C2)[C@@]12c1ccccc1N(CC(C)C)C2=O	ZINC000010339240	560768331	/nfs/dbraw/zinc/76/83/31/560768331.db2.gz	SWMMGQJPSYQXAV-BSEYFRJRSA-N	0	0	424.497	2.944	40	30		HFEBRN
C=CCN(c1ccc(C(=O)NC[C@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1	ZINC000260565864	560797828	/nfs/dbraw/zinc/79/78/28/560797828.db2.gz	XEAQHTHUPKAWMC-LJQANCHMSA-N	0	0	400.500	2.977	40	30		HFEBRN
COc1ccc(OC)c(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1	ZINC000220213155	568503495	/nfs/dbraw/zinc/50/34/95/568503495.db2.gz	RHURYPNRWUITDN-CQSZACIVSA-N	0	0	417.487	2.563	40	30		HFEBRN
C=CCN(c1ccc(C(=O)N[C@H](C)c2ccc3c(c2)OCCO3)cc1)S(C)(=O)=O	ZINC000260826470	568740557	/nfs/dbraw/zinc/74/05/57/568740557.db2.gz	BFNYCWOFAULRNA-OAHLLOKOSA-N	0	0	416.499	2.901	40	30		HFEBRN
CCOc1ccc(C(=O)C2C(C(=O)OC)=Nc3nnnn3[C@@H]2c2ccccc2F)cc1	ZINC000010232115	568941009	/nfs/dbraw/zinc/94/10/09/568941009.db2.gz	PGKOXIPWHRNYGK-GOSISDBHSA-N	0	0	423.404	2.536	40	30		HFEBRN
C=CCOc1ccc(C(=O)N2CCC[C@H](c3nn(C)c4nccnc34)C2)cc1OC	ZINC000012365166	568994740	/nfs/dbraw/zinc/99/47/40/568994740.db2.gz	VGCNTXDEYQUQIW-INIZCTEOSA-N	0	0	407.474	2.957	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](CC)N(c1ccccc1)S(C)(=O)=O	ZINC000013685854	569000414	/nfs/dbraw/zinc/00/04/14/569000414.db2.gz	HDQKDHISAJVFTN-LJQANCHMSA-N	0	0	415.515	2.786	40	30		HFEBRN
Cc1cc(C)n(CCNC(=O)c2ccc(-n3cccn3)c(C#Cc3cccnc3)c2)n1	ZINC000019574281	569018192	/nfs/dbraw/zinc/01/81/92/569018192.db2.gz	UXSFFPVPWFJACB-UHFFFAOYSA-N	0	0	410.481	2.910	40	30		HFEBRN
COC(=O)CON=C(C(=O)Sc1nc2ccccc2s1)c1csc(N)n1	ZINC000255991511	569058607	/nfs/dbraw/zinc/05/86/07/569058607.db2.gz	OAMJLTUHASKYSM-UHFFFAOYSA-N	0	0	408.486	2.548	40	30		HFEBRN
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3C[C@@H](C)O[C@@H](C)C3)o2)cc1	ZINC000036627623	569211174	/nfs/dbraw/zinc/21/11/74/569211174.db2.gz	KRNCNSOVALQSES-GASCZTMLSA-N	0	0	418.519	2.857	40	30		HFEBRN
CC(N=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1)c1ccc(Cl)cc1	ZINC000038821724	569362583	/nfs/dbraw/zinc/36/25/83/569362583.db2.gz	QYFWWVCVOPBAMV-ZVHZXABRSA-N	0	0	401.902	2.798	40	30		HFEBRN
Cn1c2ccc(/C=C3/SC(=O)N(Cc4ccccc4C#N)C3=O)cc2n(C)c1=O	ZINC000409164049	569386582	/nfs/dbraw/zinc/38/65/82/569386582.db2.gz	BTHCSGIZPDKTND-VCHYOVAHSA-N	0	0	404.451	2.985	40	30		HFEBRN
Cc1cc(I)ccc1NC(=O)Cn1c(C)cc(C)c(C#N)c1=O	ZINC000409412239	569387190	/nfs/dbraw/zinc/38/71/90/569387190.db2.gz	AIULUUJFGQOSCR-UHFFFAOYSA-N	0	0	421.238	2.889	40	30		HFEBRN
COc1ccc(-n2nc(NC(=O)Nc3ccc([N+](=O)[O-])cc3)c(C)c(C#N)c2=O)cc1	ZINC000018996122	569414147	/nfs/dbraw/zinc/41/41/47/569414147.db2.gz	CGIDOPQFFXAMEL-UHFFFAOYSA-N	0	0	420.385	2.973	40	30		HFEBRN
COc1c(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)c(C)nn1C	ZINC000585294708	571308062	/nfs/dbraw/zinc/30/80/62/571308062.db2.gz	UHSYMKRKWSHXHK-QGZVFWFLSA-N	0	0	409.519	3.541	40	30		HFEBRN
CC(=O)O[C@H]1C[C@@H]2C(COC(=O)CC(C)C)=CO[C@@H](OC(=O)CC(C)C)[C@H]2[C@@]12CO2	ZINC000031164228	291216035	/nfs/dbraw/zinc/21/60/35/291216035.db2.gz	PHHROXLDZHUIGO-DQHPBMIUSA-N	0	0	424.490	2.742	40	30	biogenic,in-vitro	HFEBRN
N#Cc1cccc(C[NH2+][C@H]2CO[C@H]3[C@@H]2OC[C@@H]3n2cc(CC3CCCCC3)nn2)c1	ZINC000067899023	291227475	/nfs/dbraw/zinc/22/74/75/291227475.db2.gz	FGCDGKAXZVGIBL-MYDTUXCISA-N	0	0	407.518	2.770	40	30	biogenic,in-vitro	HFEBRN
C=CCNC(=S)Nc1nc(Sc2ncccn2)cc(Sc2ncccn2)n1	ZINC000225925594	518950890	/nfs/dbraw/zinc/95/08/90/518950890.db2.gz	URVBUPRMMXGSCW-UHFFFAOYSA-N	0	0	414.545	2.831	40	30		HFEBRN
C=CCOc1cccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)c1	ZINC000055722489	519056184	/nfs/dbraw/zinc/05/61/84/519056184.db2.gz	WDVVPKYRIGAXNO-UHFFFAOYSA-N	0	0	402.472	2.525	40	30		HFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@@H](C)C2)[C@@H]1c1cccc(O)c1	ZINC000020561660	520208586	/nfs/dbraw/zinc/20/85/86/520208586.db2.gz	QAMQWUITDSRAEF-OYYNGEPBSA-N	0	0	413.470	2.958	40	30		HFEBRN
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1C(=O)C[C@@H](C)CC1=N2	ZINC000022608592	523248223	/nfs/dbraw/zinc/24/82/23/523248223.db2.gz	RTSKPVXNXJELLV-DYZYQPBXSA-N	0	0	402.451	2.950	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccc(F)cc2)c1	ZINC000032502864	524336823	/nfs/dbraw/zinc/33/68/23/524336823.db2.gz	IWGGUBGFJPVOSC-SCQYRGFBSA-N	0	0	418.515	2.978	40	30		HFEBRN
COc1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101306780	524532942	/nfs/dbraw/zinc/53/29/42/524532942.db2.gz	MVPAXPYBSRXKFZ-RHRUAYILSA-N	0	0	402.497	2.610	40	30		HFEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101305629	524916956	/nfs/dbraw/zinc/91/69/56/524916956.db2.gz	DTCWTDKXTQPWJK-JDGZLABWSA-N	0	0	416.524	2.675	40	30		HFEBRN
COc1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101313331	526139052	/nfs/dbraw/zinc/13/90/52/526139052.db2.gz	MDXCEKDSRFCURL-JDGZLABWSA-N	0	0	416.524	2.539	40	30		HFEBRN
C=CCOc1ccc(NC(=O)CN(c2cc(C)ccc2OC)S(C)(=O)=O)cc1	ZINC000408628158	557561636	/nfs/dbraw/zinc/56/16/36/557561636.db2.gz	VBCKGOSPWLTCTH-UHFFFAOYSA-N	0	0	404.488	2.973	40	30		HFEBRN
C=CCOc1cccc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)c1	ZINC000408628332	557562403	/nfs/dbraw/zinc/56/24/03/557562403.db2.gz	WXLAMLLQGXTEQP-UHFFFAOYSA-N	0	0	402.472	2.859	40	30		HFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1ccc(O)cc1	ZINC000004765542	557596223	/nfs/dbraw/zinc/59/62/23/557596223.db2.gz	VCBASRSLEQYOGP-WILYLXEWSA-N	0	0	413.470	2.957	40	30		HFEBRN
CC(=O)C1=C(C)N=c2sc(=Cc3ccccc3)c(=O)n2[C@H]1c1ccc(N(C)C)cc1	ZINC000408729540	557785101	/nfs/dbraw/zinc/78/51/01/557785101.db2.gz	GOPYBNCXYRTOLY-FGGAIWKESA-N	0	0	417.534	2.890	40	30		HFEBRN
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccccc4O)c(=O)n32)cc1	ZINC000408730226	557790122	/nfs/dbraw/zinc/79/01/22/557790122.db2.gz	PBKDODYFMKVRJZ-SRKIZSPNSA-N	0	0	420.490	2.538	40	30		HFEBRN
CCOc1cc(C=NN2C(=O)CSC2=S)cc(I)c1O	ZINC000009234335	557831261	/nfs/dbraw/zinc/83/12/61/557831261.db2.gz	HLRRSJHPJDPMEH-LHHJGKSTSA-N	0	0	422.269	2.590	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000017287183	558826413	/nfs/dbraw/zinc/82/64/13/558826413.db2.gz	TYDJTKYPRTVNEB-GIRPMRAMSA-N	0	0	416.514	2.807	40	30		HFEBRN
N#Cc1ccc(NC(=O)CSC(=S)N2C[C@H]3C[C@@H](C2)c2cccc(=O)n2C3)cc1	ZINC000013572159	558843945	/nfs/dbraw/zinc/84/39/45/558843945.db2.gz	RHRGFHAALZZTOD-CVEARBPZSA-N	0	0	424.551	2.796	40	30		HFEBRN
CC(C)N=Nc1nc2c(ccc(Cl)c2N2CCN(S(C)(=O)=O)CC2)s1	ZINC000072230189	558932221	/nfs/dbraw/zinc/93/22/21/558932221.db2.gz	ZZWIDBNWFRVBEP-UHFFFAOYSA-N	0	0	401.945	2.839	40	30		HFEBRN
O=[N+]([O-])c1ccc(N=NCc2ccc(SCCO)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	ZINC000100369062	559134601	/nfs/dbraw/zinc/13/46/01/559134601.db2.gz	KWXDTEFRRZIAMC-SXGWCWSVSA-N	0	0	407.364	2.942	40	30		HFEBRN
CN(C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101299864	559144500	/nfs/dbraw/zinc/14/45/00/559144500.db2.gz	DRZIYKYPTXVRQW-JDGZLABWSA-N	0	0	415.540	2.668	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	ZINC000101306387	559144948	/nfs/dbraw/zinc/14/49/48/559144948.db2.gz	SMJKNEGAJIZQIQ-ZYGCFWSJSA-N	0	0	400.525	2.526	40	30		HFEBRN
COc1ccccc1N1/C(=N\C(=O)c2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101306772	559145074	/nfs/dbraw/zinc/14/50/74/559145074.db2.gz	MVPAXPYBSRXKFZ-WLLWXBRJSA-N	0	0	402.497	2.610	40	30		HFEBRN
O=C(Cc1ccc(F)cc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000101306616	559145099	/nfs/dbraw/zinc/14/50/99/559145099.db2.gz	PKBFLIZPVDIMDM-UGJKGHESSA-N	0	0	418.515	2.665	40	30		HFEBRN
COc1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101313329	559145736	/nfs/dbraw/zinc/14/57/36/559145736.db2.gz	MDXCEKDSRFCURL-CQOSDQHZSA-N	0	0	416.524	2.539	40	30		HFEBRN
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OCc2ccccc2)cc1	ZINC000101317616	559146181	/nfs/dbraw/zinc/14/61/81/559146181.db2.gz	KILDNONXOQANBS-QUQDIQEOSA-N	0	0	416.524	2.887	40	30		HFEBRN
Cc1ncc(CO)c(/C=N/CCCCCC/N=C/c2c(O)c(C)ncc2CO)c1O	ZINC000102832962	559153123	/nfs/dbraw/zinc/15/31/23/559153123.db2.gz	SNWKSXOYLZEWPI-ASIDMNOUSA-N	0	0	414.506	2.588	40	30		HFEBRN
Cc1ncc(CO)c(/C=N/CCCCCC/N=C\c2c(O)c(C)ncc2CO)c1O	ZINC000104243244	559159428	/nfs/dbraw/zinc/15/94/28/559159428.db2.gz	SNWKSXOYLZEWPI-QEUMEHMPSA-N	0	0	414.506	2.588	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]12O[C@@H]1C[C@H]1[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@@]12C	ZINC000118936590	559206760	/nfs/dbraw/zinc/20/67/60/559206760.db2.gz	RWXXVDGCRIMAQJ-YVVNACRRSA-N	0	0	402.487	2.657	40	30		HFEBRN
CCCCNC(=S)N(C)/N=C/c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1	ZINC000003298953	560592734	/nfs/dbraw/zinc/59/27/34/560592734.db2.gz	VRCSEKSTXPKUTF-VXLYETTFSA-N	0	0	407.525	2.815	40	30		HFEBRN
CCOc1ccc(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1	ZINC000408915264	560654011	/nfs/dbraw/zinc/65/40/11/560654011.db2.gz	YWKKQEDQPRIWMN-HNNXBMFYSA-N	0	0	401.488	2.945	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O	ZINC000409127668	560681296	/nfs/dbraw/zinc/68/12/96/560681296.db2.gz	QTBJNTPDMWNPTB-UHFFFAOYSA-N	0	0	415.515	2.624	40	30		HFEBRN
CC[C@@H](C)OC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	ZINC000409212021	560695450	/nfs/dbraw/zinc/69/54/50/560695450.db2.gz	LJELAQWWFQNRQI-YUSFRKCESA-N	0	0	404.444	2.976	40	30		HFEBRN
CN(N=C1c2ccccc2NC1=O)c1nc(N2CCCCC2)nc(N2CCCCC2)n1	ZINC000409224651	560697977	/nfs/dbraw/zinc/69/79/77/560697977.db2.gz	LBZKERPCHDQWMU-UHFFFAOYSA-N	0	0	420.521	2.645	40	30		HFEBRN
CC(C)OC(=O)COc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409362160	560714914	/nfs/dbraw/zinc/71/49/14/560714914.db2.gz	SLUGKTKMZPQADI-UHFFFAOYSA-N	0	0	415.833	2.968	40	30		HFEBRN
CCOC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409359973	560715949	/nfs/dbraw/zinc/71/59/49/560715949.db2.gz	NTLZDRJGQJGIEV-GFCCVEGCSA-N	0	0	415.833	2.968	40	30		HFEBRN
C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCc3ccccc32)cc1Cl	ZINC000409393144	560719396	/nfs/dbraw/zinc/71/93/96/560719396.db2.gz	VOSZEWCVXBIJAH-UHFFFAOYSA-N	0	0	406.891	2.772	40	30		HFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccccc3OCCCC)N2N1	ZINC000588225101	560742789	/nfs/dbraw/zinc/74/27/89/560742789.db2.gz	PPIFEZYGIBVMPR-OAQYLSRUSA-N	0	0	420.538	2.928	40	30		HFEBRN
COC(=O)C1=Nc2nnnn2[C@H](c2ccccc2Cl)C1C(=O)c1ccc(C)cc1	ZINC000006501845	560743853	/nfs/dbraw/zinc/74/38/53/560743853.db2.gz	SAYHEBHGXSJMDF-QGZVFWFLSA-N	0	0	409.833	2.960	40	30		HFEBRN
C=CCOc1ccc(NC(=O)COc2ccc(CN(C)S(C)(=O)=O)cc2)cc1	ZINC000014397895	560841713	/nfs/dbraw/zinc/84/17/13/560841713.db2.gz	NSMDSSICKAMTSC-UHFFFAOYSA-N	0	0	404.488	2.660	40	30		HFEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@@H]4C(=O)C5=C(O)CC[C@@]3(C)[C@@]54C#N)[C@@H]1CC[C@@]21CCC(=O)O1	ZINC000119257769	560871157	/nfs/dbraw/zinc/87/11/57/560871157.db2.gz	NZCAVZYUHDBHGW-AONUAMTQSA-N	0	0	411.498	2.573	40	30		HFEBRN
COc1ccc(C)cc1N([C@@H](C)C(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	ZINC000220334244	568504810	/nfs/dbraw/zinc/50/48/10/568504810.db2.gz	MKHWIAZRHWQLJV-HNNXBMFYSA-N	0	0	401.488	2.863	40	30		HFEBRN
COc1ccc(C)cc1N([C@H](C)C(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	ZINC000220334312	568504834	/nfs/dbraw/zinc/50/48/34/568504834.db2.gz	MKHWIAZRHWQLJV-OAHLLOKOSA-N	0	0	401.488	2.863	40	30		HFEBRN
CC(C)NS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1	ZINC000222632863	568521564	/nfs/dbraw/zinc/52/15/64/568521564.db2.gz	HDVIOJISTQGHFM-UHFFFAOYSA-N	0	0	413.499	2.946	40	30		HFEBRN
CC[C@@H](Oc1ccc(N(C)S(C)(=O)=O)cc1)C(=O)Nc1ccc(CC#N)cc1	ZINC000225149542	568617896	/nfs/dbraw/zinc/61/78/96/568617896.db2.gz	JVTJHTXSXAHGIR-LJQANCHMSA-N	0	0	401.488	2.945	40	30		HFEBRN
C[C@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2)C[C@H](C)O1	ZINC000059522944	568709013	/nfs/dbraw/zinc/70/90/13/568709013.db2.gz	CILITYDHBXITKN-IVTDNZOPSA-N	0	0	418.475	2.839	40	30		HFEBRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@@H](OC(=O)/C(C)=C/C)[C@@H]12	ZINC000104125722	568968858	/nfs/dbraw/zinc/96/88/58/568968858.db2.gz	LVPCBECJXWCROK-NYDYCVKKSA-N	0	0	404.459	2.551	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	ZINC000019015332	569017783	/nfs/dbraw/zinc/01/77/83/569017783.db2.gz	BMCLLHIRKWSTPX-XZOQPEGZSA-N	0	0	419.525	2.943	40	30		HFEBRN
COC(=O)[C@H](NC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1)C(C)C	ZINC000019445277	569017900	/nfs/dbraw/zinc/01/79/00/569017900.db2.gz	RCRLGAOFPRJKCQ-OAQYLSRUSA-N	0	0	402.454	2.595	40	30		HFEBRN
C=CCN1CCN(C(=O)CCOC)C[C@@H](Cc2ccc(-c3cccnc3)cc2)C1=O	ZINC000019593183	569018142	/nfs/dbraw/zinc/01/81/42/569018142.db2.gz	RXBKWZQXQMJRNE-JOCHJYFZSA-N	0	0	407.514	2.801	40	30		HFEBRN
C=CCOc1cccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)c1	ZINC000020245367	569018754	/nfs/dbraw/zinc/01/87/54/569018754.db2.gz	JAGLLRDURHTIDF-UHFFFAOYSA-N	0	0	407.467	2.642	40	30		HFEBRN
COc1cccc(OC)c1C(=O)NCCNc1nc2cc3c(cc2cc1C#N)OCO3	ZINC000035311324	569030792	/nfs/dbraw/zinc/03/07/92/569030792.db2.gz	FAEGAPKRDFZBTN-UHFFFAOYSA-N	0	0	420.425	2.694	40	30		HFEBRN
CCN(CC)S(=O)(=O)c1ccc(N=NCc2ccccc2[N+](=O)[O-])c([N+](=O)[O-])c1	ZINC000012555465	569042968	/nfs/dbraw/zinc/04/29/68/569042968.db2.gz	QCRVDNGOBBWRLQ-LDADJPATSA-N	0	0	421.435	2.980	40	30		HFEBRN
CCOC(=O)c1c2c(sc1NC(=O)CSc1ncc(C#N)c(N)n1)CCCC2	ZINC000005584402	569328646	/nfs/dbraw/zinc/32/86/46/569328646.db2.gz	QWZQVGNDUAGEOS-UHFFFAOYSA-N	0	0	417.516	2.778	40	30		HFEBRN
Cc1ccsc1C(=O)N1CCOC[C@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306135243	569386318	/nfs/dbraw/zinc/38/63/18/569386318.db2.gz	OLLJKYGZDOJDMF-UTKZUKDTSA-N	0	0	412.515	2.826	40	30		HFEBRN
CN(C)c1ncc(CN2CCC[C@@H]2c2cccc(Nc3ncc(C#N)s3)n2)cn1	ZINC000585294067	571304856	/nfs/dbraw/zinc/30/48/56/571304856.db2.gz	NKADZWNVUSWKPU-QGZVFWFLSA-N	0	0	406.519	3.346	40	30		HFEBRN
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000032503671	518549979	/nfs/dbraw/zinc/54/99/79/518549979.db2.gz	QHNJXWJXLWUZFE-MHXCMXBESA-N	0	0	400.953	2.983	40	30		HFEBRN
C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OCC)c(Cl)c1	ZINC000022269302	518915683	/nfs/dbraw/zinc/91/56/83/518915683.db2.gz	XXNZAFIPLNOQOZ-GOSISDBHSA-N	0	0	422.934	2.931	40	30		HFEBRN
CCCC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@@H](OC(=O)c1c(C)cc(OC)cc1O)C2	ZINC000035465750	519893871	/nfs/dbraw/zinc/89/38/71/519893871.db2.gz	PHCSXGHZIAKXHR-PGRDOPGGSA-N	0	0	402.443	2.969	40	30	biogenic,in-vitro	HFEBRN
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1	ZINC000032503563	519904821	/nfs/dbraw/zinc/90/48/21/519904821.db2.gz	OSTKLZGCJPQPSU-UOOAFGRTSA-N	0	0	410.561	2.525	40	30		HFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(O)c1	ZINC000033834298	520210825	/nfs/dbraw/zinc/21/08/25/520210825.db2.gz	QAMQWUITDSRAEF-JLBUNGTFSA-N	0	0	413.470	2.958	40	30		HFEBRN
CCCOc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1	ZINC000022387453	520382951	/nfs/dbraw/zinc/38/29/51/520382951.db2.gz	WSSYNNDDECJJIC-UHFFFAOYSA-N	0	0	401.488	2.946	40	30		HFEBRN
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C1C(=O)C[C@@H](C)CC1=N2	ZINC000022608607	523246982	/nfs/dbraw/zinc/24/69/82/523246982.db2.gz	YQDZRLSEFYSWOW-VOJFVSQTSA-N	0	0	414.487	2.820	40	30		HFEBRN
COC(=O)CSc1nc2n(n1)[C@@H](c1cccc(O)c1)C1C(=O)C[C@@H](C)CC1=N2	ZINC000022608643	523248372	/nfs/dbraw/zinc/24/83/72/523248372.db2.gz	VPIOKDAYSUHOPP-BTDLBPIBSA-N	0	0	400.460	2.517	40	30		HFEBRN
COc1ccc(CCN2C(=O)[C@@H](CC(N)=O)S/C2=N\c2ccccc2)cc1OC	ZINC000020259049	523946352	/nfs/dbraw/zinc/94/63/52/523946352.db2.gz	XSVVPWLNSFMBQF-GLEDVZQVSA-N	0	0	413.499	2.753	40	30		HFEBRN
Cc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101305497	524915950	/nfs/dbraw/zinc/91/59/50/524915950.db2.gz	DGJFSYINUCNRHM-XJUSPUEMSA-N	0	0	400.525	2.839	40	30		HFEBRN
N#CC1=C([O-])NC(N2CCc3ccccc3C2)=NC12CC[NH+](Cc1ccccc1)CC2	ZINC000020636421	526498772	/nfs/dbraw/zinc/49/87/72/526498772.db2.gz	RLXBCLQCKCPOON-JOCHJYFZSA-N	0	0	413.525	2.705	40	30		HFEBRN
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccc([N+](=O)[O-])cc2)N2NN=NC2=N1	ZINC000035147384	557451549	/nfs/dbraw/zinc/45/15/49/557451549.db2.gz	IXRCWNASHAWKAD-MRXNPFEDSA-N	0	0	406.358	2.503	40	30		HFEBRN
COc1cc(/C=N/n2c(C)nc3ccccc3c2=O)ccc1OCC(=O)OC(C)C	ZINC000408602418	557523205	/nfs/dbraw/zinc/52/32/05/557523205.db2.gz	NKCZYCINSOXPLF-FSJBWODESA-N	0	0	409.442	2.926	40	30		HFEBRN
C=CCOc1ccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1	ZINC000408604670	557527521	/nfs/dbraw/zinc/52/75/21/557527521.db2.gz	HPJCWEVWAGJZCC-UHFFFAOYSA-N	0	0	405.432	2.564	40	30		HFEBRN
COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(F)c1	ZINC000007612089	557751717	/nfs/dbraw/zinc/75/17/17/557751717.db2.gz	SLZAMMIQVSAHEK-XZXQKEKISA-N	0	0	414.462	2.590	40	30		HFEBRN
CC(=O)Oc1ccc(/C=N/NS(=O)(=O)c2ccc(C)cc2)cc1Br	ZINC000408756115	557817835	/nfs/dbraw/zinc/81/78/35/557817835.db2.gz	TXTRJAREYZDWPW-VCHYOVAHSA-N	0	0	411.277	2.995	40	30		HFEBRN
C[C@@H]1C[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)C=C[C@]4(C)[C@@]3(Cl)[C@@H](O)C[C@]2(C)[C@H]1C(=O)CO	ZINC000021981454	558457106	/nfs/dbraw/zinc/45/71/06/558457106.db2.gz	YMTMADLUXIRMGX-RFPWEZLHSA-N	0	0	410.913	2.998	40	30	fda	HFEBRN
CC(=O)Nc1ccc(N2C(=O)C[C@@H](SC(=NC#N)Nc3ccccc3)C2=O)cc1	ZINC000013574261	558543056	/nfs/dbraw/zinc/54/30/56/558543056.db2.gz	UPKGOMZYADSVFI-QGZVFWFLSA-N	0	0	407.455	2.959	40	30		HFEBRN
COC(=O)c1sc(NC(=S)NC(=O)c2c(OC)cccc2OC)c(C#N)c1C	ZINC000017091839	558820369	/nfs/dbraw/zinc/82/03/69/558820369.db2.gz	UNPUMTPFVWZBKB-UHFFFAOYSA-N	0	0	419.484	2.859	40	30		HFEBRN
C=CCn1c2nnc(SCC(=O)N(C)c3ccccc3)n2c2ccccc2c1=O	ZINC000003590557	558825656	/nfs/dbraw/zinc/82/56/56/558825656.db2.gz	CLHFABMORQJPHN-UHFFFAOYSA-N	0	0	405.483	2.985	40	30		HFEBRN
C=CCN1C(=O)C[C@@H](c2ccccc2)C12CCN(C(=O)c1cccc(=O)n1C)CC2	ZINC000585113188	559031107	/nfs/dbraw/zinc/03/11/07/559031107.db2.gz	IIRUZPYNVJHSAM-IBGZPJMESA-N	0	0	405.498	2.562	40	30		HFEBRN
Cc1cccc(N=C2S[C@H](C)CN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1	ZINC000061704066	559088567	/nfs/dbraw/zinc/08/85/67/559088567.db2.gz	MPDGIYKQTKPRNI-DIGCTUSJSA-N	0	0	400.504	2.811	40	30		HFEBRN
C=CCSc1nnc(NC(=O)CN(c2ccccc2CC)S(C)(=O)=O)s1	ZINC000223460505	559122255	/nfs/dbraw/zinc/12/22/55/559122255.db2.gz	WSCKMBQZIGJFJD-UHFFFAOYSA-N	0	0	412.562	2.783	40	30		HFEBRN
Cc1nc(Nc2nc(C(=O)N(C)CCC#N)cs2)cc([C@H]2CCCN(CC#N)C2)n1	ZINC000585294149	559127008	/nfs/dbraw/zinc/12/70/08/559127008.db2.gz	OUAAETVCCVREIC-HNNXBMFYSA-N	0	0	424.534	2.674	40	30		HFEBRN
N#CCN1CCC[C@H]1c1cccc(Nc2nc(C(=O)NC3CCOCC3)cs2)n1	ZINC000585294638	559133827	/nfs/dbraw/zinc/13/38/27/559133827.db2.gz	SSMPVKVDMRHPRX-KRWDZBQOSA-N	0	0	412.519	2.851	40	30		HFEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	ZINC000101300443	559144474	/nfs/dbraw/zinc/14/44/74/559144474.db2.gz	WYHMBAYLASQSLP-JROKQLJMSA-N	0	0	420.487	2.506	40	30		HFEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000101300440	559144521	/nfs/dbraw/zinc/14/45/21/559144521.db2.gz	WYHMBAYLASQSLP-SFEXGQDGSA-N	0	0	420.487	2.506	40	30		HFEBRN
Cc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101305500	559144854	/nfs/dbraw/zinc/14/48/54/559144854.db2.gz	DGJFSYINUCNRHM-CQOSDQHZSA-N	0	0	400.525	2.839	40	30		HFEBRN
O=C(COc1ccccc1)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000101306056	559144990	/nfs/dbraw/zinc/14/49/90/559144990.db2.gz	LDLHRFMOSXOOPC-OOADYSHXSA-N	0	0	420.487	2.506	40	30		HFEBRN
Cc1ccccc1N1/C(=N\C(=O)COc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101312039	559145571	/nfs/dbraw/zinc/14/55/71/559145571.db2.gz	ANXYAPAEGDWHHL-CQOSDQHZSA-N	0	0	416.524	2.675	40	30		HFEBRN
Cc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1F	ZINC000101314573	559145841	/nfs/dbraw/zinc/14/58/41/559145841.db2.gz	JPHGWVQVLHMVNF-LNQCCUSDSA-N	0	0	418.515	2.978	40	30		HFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(F)cc1)c1ccccc1	ZINC000101315277	559145914	/nfs/dbraw/zinc/14/59/14/559145914.db2.gz	RBVLGJOSDNYXEH-SCQYRGFBSA-N	0	0	418.515	2.779	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	ZINC000101316239	559146038	/nfs/dbraw/zinc/14/60/38/559146038.db2.gz	CKFATUHNVYJSLR-IYVCPAFWSA-N	0	0	402.925	2.750	40	30		HFEBRN
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	ZINC000101317608	559146188	/nfs/dbraw/zinc/14/61/88/559146188.db2.gz	KILDNONXOQANBS-HZRZVHCCSA-N	0	0	416.524	2.887	40	30		HFEBRN
CCCCN1c2ccccc2/C(=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)C1=O	ZINC000102399459	559150127	/nfs/dbraw/zinc/15/01/27/559150127.db2.gz	FZCUEAWKBPVOFI-ZZEZOPTASA-N	0	0	416.459	2.733	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(F)cc2)S(C)(=O)=O)s1	ZINC000224031890	559190258	/nfs/dbraw/zinc/19/02/58/559190258.db2.gz	GTNUALJLSNTQQK-JTQLQIEISA-N	0	0	416.525	2.749	40	30		HFEBRN
C=CCSc1nnc(NC(=O)CN(c2ccc(CC)cc2)S(C)(=O)=O)s1	ZINC000225866008	559272504	/nfs/dbraw/zinc/27/25/04/559272504.db2.gz	YERATGRWMPGCPA-UHFFFAOYSA-N	0	0	412.562	2.783	40	30		HFEBRN
COc1cc([C@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(OC)OC)ccc1O	ZINC000005445627	560626336	/nfs/dbraw/zinc/62/63/36/560626336.db2.gz	YQSFQLKGMUOCSF-IBGZPJMESA-N	0	0	413.426	2.598	40	30		HFEBRN
CCOC(=O)COc1ccc(C=NN2C(=S)N=NC2CC)cc1Br	ZINC000408878383	560649605	/nfs/dbraw/zinc/64/96/05/560649605.db2.gz	AFTODZARICDRRI-CAOOACKPSA-N	0	0	413.297	2.716	40	30		HFEBRN
C=CCc1cc(C=C2C(=O)NC(=S)NC2=O)cc(OC)c1OCc1ccccc1	ZINC000409067660	560672466	/nfs/dbraw/zinc/67/24/66/560672466.db2.gz	QMYSQODYYAHREL-UHFFFAOYSA-N	0	0	408.479	2.917	40	30		HFEBRN
COc1cc(C=NN2C(=O)CSC2=S)ccc1Oc1ncccc1[N+](=O)[O-]	ZINC000409340033	560711090	/nfs/dbraw/zinc/71/10/90/560711090.db2.gz	PAFSOOWVBQHCOY-QGMBQPNBSA-N	0	0	404.429	2.985	40	30		HFEBRN
COC(=O)[C@H](C)n1c(C)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc21	ZINC000409359060	560715786	/nfs/dbraw/zinc/71/57/86/560715786.db2.gz	VPPBGGALDLEGEH-AWEZNQCLSA-N	0	0	404.426	2.981	40	30		HFEBRN
CCNC(=S)N/N=C\c1cc(I)c(OCC)c(OC)c1	ZINC000409372348	560716925	/nfs/dbraw/zinc/71/69/25/560716925.db2.gz	KGTZICZZDNXWKN-PXNMLYILSA-N	0	0	407.277	2.516	40	30		HFEBRN
Cn1c(=O)c2c(n(C)c1=O)NC1=C(C(=O)c3ccccc31)[C@H]2c1cccc(Cl)c1	ZINC000002894670	560732681	/nfs/dbraw/zinc/73/26/81/560732681.db2.gz	WVXAMQUVYXAFPP-OAHLLOKOSA-N	0	0	405.841	2.902	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12c1cccc3c1N(CCC3)C2=O	ZINC000008559964	560755644	/nfs/dbraw/zinc/75/56/44/560755644.db2.gz	VPMLHXOCOYNAOG-XMMPIXPASA-N	0	0	422.481	2.624	40	30		HFEBRN
CCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@H]1c1ccc(F)cc1	ZINC000009926615	560760613	/nfs/dbraw/zinc/76/06/13/560760613.db2.gz	ASURSYTWUFYCTA-QGZVFWFLSA-N	0	0	412.461	2.815	40	30		HFEBRN
CCc1ccc([C@@H]2C(C(=O)OC)=C3C(=O)NCCN3C3=C2C(=O)CC(C)(C)C3)cc1	ZINC000014671981	560847786	/nfs/dbraw/zinc/84/77/86/560847786.db2.gz	LRBRBFFANLECGO-SFHVURJKSA-N	0	0	408.498	2.848	40	30		HFEBRN
COc1cc(/C=N/N2CCOCC2)ccc1OS(=O)(=O)c1cc(C)ccc1C	ZINC000003576250	560890947	/nfs/dbraw/zinc/89/09/47/560890947.db2.gz	WQQRGINMMKOHNT-KGENOOAVSA-N	0	0	404.488	2.746	40	30		HFEBRN
COc1cc(C=NN2C(=O)CSC2=S)ccc1OCC(=O)Nc1ccccc1	ZINC000033648546	568698117	/nfs/dbraw/zinc/69/81/17/568698117.db2.gz	CHKVOGASIDRXBE-KEBDBYFISA-N	0	0	415.496	2.907	40	30		HFEBRN
C/N=C1/S/C(=C\c2ccc(OCC#N)c(I)c2)C(=O)N1C	ZINC000059105174	568700450	/nfs/dbraw/zinc/70/04/50/568700450.db2.gz	AVVQHXIPGRYXRT-TYNIREQSSA-N	0	0	413.240	2.725	40	30		HFEBRN
C=CCc1cc(C=C2C(=O)N(C)C(=S)N(C)C2=O)cc(Br)c1OC	ZINC000059139900	568701833	/nfs/dbraw/zinc/70/18/33/568701833.db2.gz	FTNKGSOVFBOCTP-UHFFFAOYSA-N	0	0	409.305	2.785	40	30		HFEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](C[C@H]4C(=O)C5=C(O)CC[C@@]3(C)[C@@]54C#N)[C@@H]1CC[C@@]21CCC(=O)O1	ZINC000122622930	568716740	/nfs/dbraw/zinc/71/67/40/568716740.db2.gz	NZCAVZYUHDBHGW-JZCQNDBCSA-N	0	0	411.498	2.573	40	30		HFEBRN
CN(CC(=O)Nc1cccc(C#N)c1)S(=O)(=O)c1ccc(Br)cc1	ZINC000031676902	568929120	/nfs/dbraw/zinc/92/91/20/568929120.db2.gz	OCJXJULTJMSQIL-UHFFFAOYSA-N	0	0	408.277	2.580	40	30		HFEBRN
C=CCc1cc(C(=O)N2CCc3cc(S(=O)(=O)N(C)C)ccc32)ccc1OC	ZINC000218653955	569039189	/nfs/dbraw/zinc/03/91/89/569039189.db2.gz	YDJCTZASVXKLOI-UHFFFAOYSA-N	0	0	400.500	2.877	40	30		HFEBRN
COc1cc(/C=N/n2c(-c3ccc(O)c(C(N)=O)c3)cs/c2=N/C2CC2)ccc1O	ZINC000102411268	569039517	/nfs/dbraw/zinc/03/95/17/569039517.db2.gz	BRLCJDXXEQEALG-HKPXGLIESA-N	0	0	424.482	2.681	40	30		HFEBRN
COC(=O)c1sc(NC(=S)NC(=O)c2ccc3c(c2)OCCO3)c(C#N)c1C	ZINC000002240946	569323352	/nfs/dbraw/zinc/32/33/52/569323352.db2.gz	BSPOAHQVBPFGCE-UHFFFAOYSA-N	0	0	417.468	2.613	40	30		HFEBRN
C=CCOc1ccc(C(=O)Nc2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	ZINC000008041094	569339221	/nfs/dbraw/zinc/33/92/21/569339221.db2.gz	NOAQFFXXQVPTSF-UHFFFAOYSA-N	0	0	402.472	2.525	40	30		HFEBRN
COCc1cc(C)n(CC(=O)Nc2ccc(Br)c(C)c2)c(=O)c1C#N	ZINC000408600096	569385915	/nfs/dbraw/zinc/38/59/15/569385915.db2.gz	UJYPJTKNLIUSFN-UHFFFAOYSA-N	0	0	404.264	2.884	40	30		HFEBRN
Cn1c2nc(N=NCc3ccc(Cl)cc3)n(CCc3ccccc3)c2c(=O)[nH]c1=O	ZINC000012558823	569401867	/nfs/dbraw/zinc/40/18/67/569401867.db2.gz	LLQGTXWVWVZGIU-YDZHTSKRSA-N	0	0	422.876	2.765	40	30		HFEBRN
C=CCN(c1ccc(C(=O)NCc2ccc(-n3ccnc3)cc2)cc1)S(C)(=O)=O	ZINC000030869784	518807421	/nfs/dbraw/zinc/80/74/21/518807421.db2.gz	YNNOONHCWZSMTN-UHFFFAOYSA-N	0	0	410.499	2.754	40	30		HFEBRN
C=CCOc1c(I)cc(CO)cc1I	ZINC000034772856	519005515	/nfs/dbraw/zinc/00/55/15/519005515.db2.gz	OUYNVSDZCXSMHG-UHFFFAOYSA-N	0	0	415.996	2.953	40	30		HFEBRN
C=CCSc1nnc(NC(=O)CN(c2cccc(Cl)c2)S(C)(=O)=O)s1	ZINC000222914367	519087596	/nfs/dbraw/zinc/08/75/96/519087596.db2.gz	FUOZDRDKAXOZBZ-UHFFFAOYSA-N	0	0	418.953	2.874	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000118930573	519755060	/nfs/dbraw/zinc/75/50/60/519755060.db2.gz	IKJVLEFNIBROAJ-LFYFAGGJSA-N	0	0	418.530	2.598	40	30		HFEBRN
CC(C)SC1=NSC2=NC(=O)C(=CC3=CO[C@@H]4C=CCC=C4C3=O)C(=N)N12	ZINC000041077875	519787357	/nfs/dbraw/zinc/78/73/57/519787357.db2.gz	WIMGYEDGXVLZCQ-GVTKOSAASA-N	0	0	400.485	2.842	40	30		HFEBRN
CCCC1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(OC)cc1O)C2	ZINC000035465745	519893653	/nfs/dbraw/zinc/89/36/53/519893653.db2.gz	PHCSXGHZIAKXHR-XMSQKQJNSA-N	0	0	402.443	2.969	40	30	biogenic,in-vitro	HFEBRN
CCCCCCCC(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@]2(C)[C@@H](O)CCC(C)(C)[C@H]12	ZINC000248113411	519966683	/nfs/dbraw/zinc/96/66/83/519966683.db2.gz	ROWCOMZNXJCEGO-MDCYRCGOSA-N	0	0	412.567	2.718	40	30	biogenic,in-vitro	HFEBRN
CCN1c2ccc(C3=NNC(=O)CC3)cc2/C(=C/N/N=C\c2ccc(OC)cc2)C1=O	ZINC000036166775	521730795	/nfs/dbraw/zinc/73/07/95/521730795.db2.gz	FPKWWAUMCGUUQQ-ALVCLNBGSA-N	0	0	417.469	2.640	40	30		HFEBRN
COCCN1C(=O)C(O)=C(C(=O)c2cccs2)[C@@H]1c1ccc(C(=O)OC)cc1	ZINC000035323736	523796848	/nfs/dbraw/zinc/79/68/48/523796848.db2.gz	WJRHZCBDYKCPQM-INIZCTEOSA-N	0	0	401.440	2.759	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)c1	ZINC000032504655	524335611	/nfs/dbraw/zinc/33/56/11/524335611.db2.gz	IDSNFQWHIPDLMI-LNQCCUSDSA-N	0	0	418.515	2.978	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)c1	ZINC000032506205	524336671	/nfs/dbraw/zinc/33/66/71/524336671.db2.gz	PFDDAYZYGRBUCB-CQOSDQHZSA-N	0	0	400.525	2.839	40	30		HFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1)c1ccccc1	ZINC000032507301	527661867	/nfs/dbraw/zinc/66/18/67/527661867.db2.gz	CFVBDASXBSZZRB-GFGLJSBJSA-N	0	0	404.488	2.737	40	30		HFEBRN
C=CCNC(=O)CN(c1ccc(OC)cc1)S(=O)(=O)c1cc(C)ccc1OC	ZINC000408587704	557491104	/nfs/dbraw/zinc/49/11/04/557491104.db2.gz	TYMPUHUAGYTITK-UHFFFAOYSA-N	0	0	404.488	2.510	40	30		HFEBRN
COc1cccc(/C=N\N2CCN(/N=C\c3cccc(OC)c3OC)CC2)c1OC	ZINC000004990766	557622147	/nfs/dbraw/zinc/62/21/47/557622147.db2.gz	PLYKDSCXBNJMKN-MPKYGIEOSA-N	0	0	412.490	2.707	40	30		HFEBRN
C=CCOc1cccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)c1	ZINC000408702905	557727498	/nfs/dbraw/zinc/72/74/98/557727498.db2.gz	JWTFYNZHDKHDMK-UHFFFAOYSA-N	0	0	418.471	2.775	40	30		HFEBRN
COc1ccc(CN/N=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OC	ZINC000020196253	558345180	/nfs/dbraw/zinc/34/51/80/558345180.db2.gz	RYDMWGUGNJKHBG-FYJGNVAPSA-N	0	0	400.435	2.572	40	30		HFEBRN
COc1ccc(CCN2C(=O)[C@H](CC(N)=O)S/C2=N\c2ccc(F)cc2)cc1	ZINC000020248472	558351560	/nfs/dbraw/zinc/35/15/60/558351560.db2.gz	UOVXKCQDPKWAOD-DVCONVQISA-N	0	0	401.463	2.884	40	30		HFEBRN
C=CCOc1c(Br)cc(Br)cc1CN=Nc1nncn1N	ZINC000016138441	558773381	/nfs/dbraw/zinc/77/33/81/558773381.db2.gz	NMGLCVRFMVTNPS-OMCISZLKSA-N	0	0	416.077	2.528	40	30		HFEBRN
CCOc1ccccc1/C=C1/NC(=O)N(/C=C2/C(=O)Oc3ccccc3C2=O)C1=O	ZINC000017221756	558825983	/nfs/dbraw/zinc/82/59/83/558825983.db2.gz	HXCFWRDKNVJZBL-KSELWQEASA-N	0	0	404.378	2.664	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	ZINC000245228740	558943959	/nfs/dbraw/zinc/94/39/59/558943959.db2.gz	DSHWCQRIJHALJA-GCUXMDGTSA-N	0	0	416.952	2.996	40	30		HFEBRN
C=CCSc1nnc(NC(=O)CN(c2c(C)cccc2C)S(C)(=O)=O)s1	ZINC000223480499	559124224	/nfs/dbraw/zinc/12/42/24/559124224.db2.gz	ZBFOLBQRRRJZIX-UHFFFAOYSA-N	0	0	412.562	2.838	40	30		HFEBRN
N#Cc1c(SCC(=O)Nc2ccc(Cl)cc2F)sc2c1[nH]c(=O)[nH]c2=O	ZINC000013990408	559129885	/nfs/dbraw/zinc/12/98/85/559129885.db2.gz	NBYLHYIBCARSLL-UHFFFAOYSA-N	0	0	410.839	2.673	40	30		HFEBRN
N#CCN1CCC[C@@H]1c1cccc(Nc2nc(C(=O)NC3CCOCC3)cs2)n1	ZINC000585294640	559133825	/nfs/dbraw/zinc/13/38/25/559133825.db2.gz	SSMPVKVDMRHPRX-QGZVFWFLSA-N	0	0	412.519	2.851	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000101300307	559144523	/nfs/dbraw/zinc/14/45/23/559144523.db2.gz	JPLHRNTYXKCMOO-SFEXGQDGSA-N	0	0	404.488	2.670	40	30		HFEBRN
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000101303994	559144769	/nfs/dbraw/zinc/14/47/69/559144769.db2.gz	CLVYOOQNJPVULR-VTNSMKTPSA-N	0	0	400.953	2.983	40	30		HFEBRN
Cc1ccccc1N1C(=NC(=O)Cc2ccc(F)cc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101312084	559145584	/nfs/dbraw/zinc/14/55/84/559145584.db2.gz	QUQRGKHJZGFHOJ-QNWGQDPCSA-N	0	0	418.515	2.978	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	ZINC000101316234	559146029	/nfs/dbraw/zinc/14/60/29/559146029.db2.gz	CKFATUHNVYJSLR-JFYLHOEJSA-N	0	0	402.925	2.750	40	30		HFEBRN
O=C(OCC#CCSc1nnc(-c2ccco2)o1)C1=CC2C=CC=C[C@@H]2OC1=O	ZINC000004501886	560606616	/nfs/dbraw/zinc/60/66/16/560606616.db2.gz	PCBHEELMLQKYOU-HIFRSBDPSA-N	0	0	410.407	2.562	40	30		HFEBRN
C=CCN1C(=O)/C(=C/c2ccc(OCc3ccccc3)c([N+](=O)[O-])c2)C(=O)NC1=S	ZINC000408901417	560651343	/nfs/dbraw/zinc/65/13/43/560651343.db2.gz	FBTCGJQPYDBUGK-LFIBNONCSA-N	0	0	423.450	2.987	40	30		HFEBRN
C=CCN1C(=O)/C(=C/c2ccc(-c3cc(C(=O)OC)ccc3C)o2)C(=O)NC1=S	ZINC000408901980	560651423	/nfs/dbraw/zinc/65/14/23/560651423.db2.gz	DFHFSKLZDAKGHA-LFIBNONCSA-N	0	0	410.451	2.854	40	30		HFEBRN
C#CCN1C(=O)S/C(=C/c2cc(Cl)c(OCC(=O)OC)c(OCC)c2)C1=O	ZINC000408916265	560654267	/nfs/dbraw/zinc/65/42/67/560654267.db2.gz	ANKIOLDDJRXJKY-NTEUORMPSA-N	0	0	409.847	2.960	40	30		HFEBRN
COC(=O)COc1ccc(Br)cc1CN=Nc1ncccc1[N+](=O)[O-]	ZINC000409075368	560672879	/nfs/dbraw/zinc/67/28/79/560672879.db2.gz	XOCXFAZNTLNSBS-QGMBQPNBSA-N	0	0	409.196	2.750	40	30		HFEBRN
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(OC)c(OC)c2)C1=O	ZINC000409079523	560674381	/nfs/dbraw/zinc/67/43/81/560674381.db2.gz	GKCRVFHCTFOHPV-UVTDQMKNSA-N	0	0	421.471	2.670	40	30		HFEBRN
C#CCOc1c(Br)cc(/C=C2/NC(=O)N(CC=C)C2=O)cc1OCC	ZINC000409146308	560684683	/nfs/dbraw/zinc/68/46/83/560684683.db2.gz	RZNKMCBFOUBTEK-GXDHUFHOSA-N	0	0	405.248	2.939	40	30		HFEBRN
C#CCOc1cc(Br)c(/C=C2/NC(=O)N(CC=C)C2=O)cc1OCC	ZINC000409146873	560684769	/nfs/dbraw/zinc/68/47/69/560684769.db2.gz	UGRBNELHBNMGRP-NTEUORMPSA-N	0	0	405.248	2.939	40	30		HFEBRN
COC(=O)[C@@H](C)Oc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1Cl	ZINC000409350962	560713761	/nfs/dbraw/zinc/71/37/61/560713761.db2.gz	VHVMLRMYVCZCNG-LLVKDONJSA-N	0	0	401.806	2.578	40	30		HFEBRN
COc1cc(N2CCCCC2)c(OC)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409356360	560715427	/nfs/dbraw/zinc/71/54/27/560715427.db2.gz	MURXMSPPNSLDCN-UHFFFAOYSA-N	0	0	408.458	2.992	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@@]12c1ccccc1NC2=O	ZINC000009926784	560760640	/nfs/dbraw/zinc/76/06/40/560760640.db2.gz	CKTSZENEGAGBOA-MYODQAERSA-N	0	0	420.421	2.634	40	30		HFEBRN
Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1	ZINC000012558727	560781744	/nfs/dbraw/zinc/78/17/44/560781744.db2.gz	KLHMCWVGCPARMS-FOKLQQMPSA-N	0	0	422.876	2.879	40	30		HFEBRN
C=CCN1CCN([C@@H](c2nnnn2CCC(C)C)c2cc(OC)ccc2OC)CC1	ZINC000019446975	560873063	/nfs/dbraw/zinc/87/30/63/560873063.db2.gz	AGHPXRNNSXATGH-OAQYLSRUSA-N	0	0	414.554	2.629	40	30		HFEBRN
Cc1ccc(S(=O)(=O)Oc2ccc(/C=N/N=C3/NC(=O)CS3)cc2)cc1Cl	ZINC000003175888	560886490	/nfs/dbraw/zinc/88/64/90/560886490.db2.gz	KOJGICPLGUGZKK-DJKKODMXSA-N	0	0	423.903	2.969	40	30		HFEBRN
C=CCn1c2nnc(SCC(=O)NCc3ccccc3)n2c2ccccc2c1=O	ZINC000003599507	560891021	/nfs/dbraw/zinc/89/10/21/560891021.db2.gz	PKOQLCMAMJCFJA-UHFFFAOYSA-N	0	0	405.483	2.639	40	30		HFEBRN
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O	ZINC000004435041	560896446	/nfs/dbraw/zinc/89/64/46/560896446.db2.gz	ROCPNBZZAAHRMU-RDGWCUKFSA-N	0	0	407.850	2.700	40	30		HFEBRN
CC(C)OP(=O)(OC(C)C)/C(=N\OC(=O)c1ccc([N+](=O)[O-])cc1)C(N)=O	ZINC000004480193	560897001	/nfs/dbraw/zinc/89/70/01/560897001.db2.gz	KUTQYFHQYNZUFS-VKAVYKQESA-N	0	0	401.312	2.594	40	30		HFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(O)c1	ZINC000004786639	568420633	/nfs/dbraw/zinc/42/06/33/568420633.db2.gz	YPPCRLBAFFEXIQ-WILYLXEWSA-N	0	0	413.470	2.957	40	30		HFEBRN
COc1ccc([C@H]2NC3=C(CCCC3)[C@@]3(C#N)C(OC)(OC)NC(=N)[C@@]23C#N)cc1	ZINC000005076561	568432351	/nfs/dbraw/zinc/43/23/51/568432351.db2.gz	PVFLXJZGNAAWOH-HMXCVIKNSA-N	0	0	407.474	2.505	40	30		HFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	ZINC000006658658	568457027	/nfs/dbraw/zinc/45/70/27/568457027.db2.gz	GOAQEOPMALZDEP-NTJWJMFMSA-N	0	0	416.524	2.756	40	30		HFEBRN
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CC(=O)N3CCC(F)(F)CC3)C2)c1	ZINC000585096071	568742154	/nfs/dbraw/zinc/74/21/54/568742154.db2.gz	ZCOXTSJEOFXOBT-SFHVURJKSA-N	0	0	413.428	2.600	40	30		HFEBRN
Cc1nn(C)c(C(=O)Nc2sc(C(=O)N(C)C)c(C)c2C#N)c1Br	ZINC000002778740	568807705	/nfs/dbraw/zinc/80/77/05/568807705.db2.gz	GLJARTTWNJVMPV-UHFFFAOYSA-N	0	0	410.297	2.687	40	30		HFEBRN
CCOC(=O)C1C(c2ccccc2)=NC(=O)N[C@H]1c1ccc(OCC#N)c(OC)c1	ZINC000002773768	568807966	/nfs/dbraw/zinc/80/79/66/568807966.db2.gz	AAGYZRPYYGBFNV-FQEVSTJZSA-N	0	0	407.426	2.926	40	30		HFEBRN
O=C1c2cccc3cccc(c32)C(=O)N1OS(=O)(=O)c1ccc(F)c([N+](=O)[O-])c1	ZINC000226862794	568824780	/nfs/dbraw/zinc/82/47/80/568824780.db2.gz	JNTYXLDSWWOQEO-UHFFFAOYSA-N	0	0	416.342	2.804	40	30		HFEBRN
O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C/c1ccc([N+](=O)[O-])cc1	ZINC000031719235	568929673	/nfs/dbraw/zinc/92/96/73/568929673.db2.gz	SSAMIOWVUGBIJK-VULZFCBJSA-N	0	0	414.395	2.968	40	30	in-vitro	HFEBRN
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)[nH]c(=O)c32)cc1	ZINC000019818975	569018567	/nfs/dbraw/zinc/01/85/67/569018567.db2.gz	JJDPAVWWHAEVBR-INIZCTEOSA-N	0	0	407.474	2.858	40	30		HFEBRN
C=CCNC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1cc(Cl)ccc1OC	ZINC000020009347	569018692	/nfs/dbraw/zinc/01/86/92/569018692.db2.gz	SMKQWQWCWARMAE-INIZCTEOSA-N	0	0	408.907	2.540	40	30		HFEBRN
C#Cc1ccccc1CN1CCO[C@@]2(CCCC[C@@H]2NC(=O)c2cnc(C)cn2)C1	ZINC000306139589	569027376	/nfs/dbraw/zinc/02/73/76/569027376.db2.gz	TVMZVUAHCCYJTA-UPVQGACJSA-N	0	0	404.514	2.710	40	30		HFEBRN
COC(=O)c1sc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C	ZINC000006469936	569057333	/nfs/dbraw/zinc/05/73/33/569057333.db2.gz	XSZCCHIHANCCPA-UHFFFAOYSA-N	0	0	403.441	2.570	40	30		HFEBRN
CN(C)/C=C\C(=O)c1cccc(OCCN2CCN(C(=O)OC(C)(C)C)CC2)c1	ZINC000095908708	569070050	/nfs/dbraw/zinc/07/00/50/569070050.db2.gz	USLAIYKMCDOXCD-KTKRTIGZSA-N	0	0	403.523	2.876	40	30		HFEBRN
CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(F)cc2)c(OC)c1	ZINC000006594457	569362081	/nfs/dbraw/zinc/36/20/81/569362081.db2.gz	KZJXHVZMNSYJRI-SSDVNMTOSA-N	0	0	404.467	2.670	40	30		HFEBRN
COc1ccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@@](O)(C(F)(F)F)C2)cc1	ZINC000408563555	569385840	/nfs/dbraw/zinc/38/58/40/569385840.db2.gz	NTGMUFCMAAFALW-IBGZPJMESA-N	0	0	419.359	2.833	40	30		HFEBRN
COc1cccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@](O)(C(F)(F)F)C2)c1	ZINC000408563093	569385864	/nfs/dbraw/zinc/38/58/64/569385864.db2.gz	IHEPTGFHPXQGGE-LJQANCHMSA-N	0	0	419.359	2.833	40	30		HFEBRN
Cc1ccsc1C(=O)N1CCOC[C@@]2(CC[C@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306135241	569386135	/nfs/dbraw/zinc/38/61/35/569386135.db2.gz	OLLJKYGZDOJDMF-DYESRHJHSA-N	0	0	412.515	2.826	40	30		HFEBRN
COCC(=O)Nc1ccc(-c2noc([C@@H]3CCCN3Cc3cccc(C#N)c3)n2)cn1	ZINC000035425640	291221990	/nfs/dbraw/zinc/22/19/90/291221990.db2.gz	PGPYXVKJDGVGRS-SFHVURJKSA-N	0	0	418.457	2.925	40	30	biogenic,in-vitro	HFEBRN
CC(N=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1)c1ccc(N)cc1	ZINC000033960865	518466256	/nfs/dbraw/zinc/46/62/56/518466256.db2.gz	HITWHDBNCITWOL-JFLMPSFJSA-N	0	0	404.478	2.870	40	30		HFEBRN
C=CCN1C(=O)/C(=C\c2cc(Br)c(Br)o2)C(=O)NC1=S	ZINC000032193800	518829577	/nfs/dbraw/zinc/82/95/77/518829577.db2.gz	JESJMXLUOPJMKK-DAXSKMNVSA-N	0	0	420.082	2.617	40	30		HFEBRN
C=CCNC(=O)C1(C[C@@H]2CC(c3ccccc3)=NO2)CCN(C(=O)n2ccnc2)CC1	ZINC000019015940	518882116	/nfs/dbraw/zinc/88/21/16/518882116.db2.gz	ZSUJJWWQBOBHFM-IBGZPJMESA-N	0	0	421.501	2.819	40	30		HFEBRN
CCCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1	ZINC000032503567	519905598	/nfs/dbraw/zinc/90/55/98/519905598.db2.gz	OSTKLZGCJPQPSU-YTLYVFJMSA-N	0	0	410.561	2.525	40	30		HFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1ccccc1OC	ZINC000033936383	520500413	/nfs/dbraw/zinc/50/04/13/520500413.db2.gz	XDJVHMUKDGEJRE-JLBUNGTFSA-N	0	0	413.470	2.871	40	30		HFEBRN
CCCCOc1cccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101310458	520905919	/nfs/dbraw/zinc/90/59/19/520905919.db2.gz	RCLTVWNGVZGVGK-NNGLLJABSA-N	0	0	408.545	2.877	40	30		HFEBRN
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(N(CC)CC)cc1C	ZINC000032508543	521067805	/nfs/dbraw/zinc/06/78/05/521067805.db2.gz	YNRVPTHKAPPUFZ-NNGLLJABSA-N	0	0	409.577	2.853	40	30		HFEBRN
COc1ccc(/C=N/NC(=S)N/N=C\c2ccc(OC)c(OC)c2)cc1OC	ZINC000038798992	523442362	/nfs/dbraw/zinc/44/23/62/523442362.db2.gz	ZTHWACMGNMHVPB-WELBJSHPSA-N	0	0	402.476	2.553	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000036638564	523822080	/nfs/dbraw/zinc/82/20/80/523822080.db2.gz	CJYSFNNLUYAROX-PRSZSOJNSA-N	0	0	400.953	2.983	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	ZINC000036638617	523822542	/nfs/dbraw/zinc/82/25/42/523822542.db2.gz	OSQBKDSUXJBCCL-OWVIYAJESA-N	0	0	416.952	2.996	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)c1	ZINC000032506201	524335491	/nfs/dbraw/zinc/33/54/91/524335491.db2.gz	PFDDAYZYGRBUCB-JDGZLABWSA-N	0	0	400.525	2.839	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)c1	ZINC000032502859	524336166	/nfs/dbraw/zinc/33/61/66/524336166.db2.gz	IWGGUBGFJPVOSC-UGJKGHESSA-N	0	0	418.515	2.978	40	30		HFEBRN
Cc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101305736	524917292	/nfs/dbraw/zinc/91/72/92/524917292.db2.gz	ZADKYXICIOWJKQ-SCQYRGFBSA-N	0	0	418.515	2.978	40	30		HFEBRN
O=C1/C(=C\c2ccc([N+](=O)[O-])cc2)CS(=O)(=O)C/C1=C\c1ccc([N+](=O)[O-])cc1	ZINC000018044999	526945861	/nfs/dbraw/zinc/94/58/61/526945861.db2.gz	SSAMIOWVUGBIJK-CKOAPEAFSA-N	0	0	414.395	2.968	40	30		HFEBRN
O=[N+]([O-])c1ccc(C=NN=c2nc(N3CCCCC3)[nH]c(N3CCCCC3)n2)o1	ZINC000008671270	527346329	/nfs/dbraw/zinc/34/63/29/527346329.db2.gz	VQYZZPLRCWHTKJ-UYRXBGFRSA-N	0	0	400.443	2.799	40	30		HFEBRN
Cc1ccccc1[C@@H](c1ccccc1)C(COS(C)(=O)=O)COS(C)(=O)=O	ZINC000002037087	557300109	/nfs/dbraw/zinc/30/01/09/557300109.db2.gz	UCUZQOQAUDVEKM-IBGZPJMESA-N	0	0	412.529	2.696	40	30		HFEBRN
O=C(NC[C@@H]1CCCO1)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(F)cc1	ZINC000002938223	557428550	/nfs/dbraw/zinc/42/85/50/557428550.db2.gz	FADLZIDFHOKIHR-HKUYNNGSSA-N	0	0	406.479	2.851	40	30		HFEBRN
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccc([N+](=O)[O-])cc2)N2NN=NC2=N1	ZINC000035147382	557451573	/nfs/dbraw/zinc/45/15/73/557451573.db2.gz	IXRCWNASHAWKAD-INIZCTEOSA-N	0	0	406.358	2.503	40	30		HFEBRN
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2ccccc2[N+](=O)[O-])N2NN=NC2=N1	ZINC000035147409	557451811	/nfs/dbraw/zinc/45/18/11/557451811.db2.gz	SQLWXOOKIISLSA-KRWDZBQOSA-N	0	0	420.385	2.811	40	30		HFEBRN
C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OCC	ZINC000408563397	557453096	/nfs/dbraw/zinc/45/30/96/557453096.db2.gz	AIIBSRQUIBKIJO-YROCYRMSSA-N	0	0	421.453	2.619	40	30		HFEBRN
C=CCOc1ccc(NC(=O)CN(c2cccc(C(C)=O)c2)S(C)(=O)=O)cc1	ZINC000408601655	557522176	/nfs/dbraw/zinc/52/21/76/557522176.db2.gz	BBWHJCUXHSIYDW-UHFFFAOYSA-N	0	0	402.472	2.859	40	30		HFEBRN
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(O)cc4)c(=O)n32)cc1	ZINC000408730968	557794229	/nfs/dbraw/zinc/79/42/29/557794229.db2.gz	XCJJXEBRKFNMBQ-SRKIZSPNSA-N	0	0	420.490	2.538	40	30		HFEBRN
COc1ccc(CCN2C(=O)[C@@H](CC(N)=O)S/C2=N\c2ccc(F)cc2)cc1	ZINC000020248470	558351606	/nfs/dbraw/zinc/35/16/06/558351606.db2.gz	UOVXKCQDPKWAOD-HLGQQVFSSA-N	0	0	401.463	2.884	40	30		HFEBRN
NC(=O)NC(=O)[C@@H]1CC(=O)N(Cc2ccc(F)cc2)/C(=N/c2ccc(F)cc2)S1	ZINC000015305077	558731141	/nfs/dbraw/zinc/73/11/41/558731141.db2.gz	PLVAULFRNIVDBE-BXPXOOBPSA-N	0	0	418.425	2.682	40	30		HFEBRN
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000016740950	558803430	/nfs/dbraw/zinc/80/34/30/558803430.db2.gz	JTPUPLUTVNQJAJ-MMWUGRLFSA-N	0	0	422.450	2.843	40	30		HFEBRN
C/C(Cl)=C\Cn1c(N=NCc2ccccc2Cl)nc2c1c(=O)[nH]c(=O)n2C	ZINC000004663938	558876067	/nfs/dbraw/zinc/87/60/67/558876067.db2.gz	ZHHPCLQMGCLXTO-GWBBCWBUSA-N	0	0	407.261	2.665	40	30		HFEBRN
CCOC(=O)c1sc(NC(=O)CN2CCC(O)(c3ccccn3)CC2)nc1C	ZINC000019530710	558911634	/nfs/dbraw/zinc/91/16/34/558911634.db2.gz	HFNRWRIZCBFJJA-UHFFFAOYSA-N	0	0	404.492	2.595	40	30		HFEBRN
C=CCN(c1ccc(C(=O)N[C@@H](C)c2ccc3c(c2)OCCO3)cc1)S(C)(=O)=O	ZINC000222680433	558989114	/nfs/dbraw/zinc/98/91/14/558989114.db2.gz	BFNYCWOFAULRNA-HNNXBMFYSA-N	0	0	416.499	2.901	40	30		HFEBRN
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C[C@H](O)CS(=O)(=O)[O-]	ZINC000100071277	559129556	/nfs/dbraw/zinc/12/95/56/559129556.db2.gz	IXOCGRPBILEGOX-IBGZPJMESA-O	0	0	423.640	2.739	40	30		HFEBRN
CCCCCCCCn1c(N=NCc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000101461064	559147008	/nfs/dbraw/zinc/14/70/08/559147008.db2.gz	AGNNAMZMWAOZJK-HMAPJEAMSA-N	0	0	412.494	2.935	40	30		HFEBRN
N#CC(=C(NNc1nc(=S)[nH]n1N)C(=O)[C@@H](C#N)c1ccccc1)c1ccccc1	ZINC000104286291	559159863	/nfs/dbraw/zinc/15/98/63/559159863.db2.gz	GQWCRHUVCJUWCU-QAUNAVRSSA-N	0	0	416.470	2.606	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000118929793	559206315	/nfs/dbraw/zinc/20/63/15/559206315.db2.gz	XCOPDCRBAKMLDQ-ONRXPHHFSA-N	0	0	416.514	2.807	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34O[C@@H]4C[C@@]21C	ZINC000118936642	559206792	/nfs/dbraw/zinc/20/67/92/559206792.db2.gz	QEBOBFQKUHEXGB-FCZNNESMSA-N	0	0	402.487	2.513	40	30		HFEBRN
C=C(C)[C@@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@@]2(O)C3=O)O1	ZINC000001531848	560181543	/nfs/dbraw/zinc/18/15/43/560181543.db2.gz	JFVKWCYZKMUTLH-GRWTVWFQSA-N	0	0	410.422	2.807	40	30	biogenic,in-vitro	HFEBRN
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@H](CC(C)C)C(=O)NO)cc1	ZINC000003808311	560189666	/nfs/dbraw/zinc/18/96/66/560189666.db2.gz	VKUYLANQOAKALN-LJQANCHMSA-N	0	0	406.504	2.806	40	30	in-vitro	HFEBRN
O=C(C1=C(O)C(=O)N(CCOCCO)[C@@H]1c1cccs1)c1ccc(Cl)cc1	ZINC000006445940	560630568	/nfs/dbraw/zinc/63/05/68/560630568.db2.gz	XCMWIDBNCDBUBQ-MRXNPFEDSA-N	0	0	407.875	2.989	40	30		HFEBRN
CCOc1ccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1	ZINC000408915266	560654032	/nfs/dbraw/zinc/65/40/32/560654032.db2.gz	YWKKQEDQPRIWMN-OAHLLOKOSA-N	0	0	401.488	2.945	40	30		HFEBRN
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccc(C(=O)OC)cc2)S1	ZINC000409092800	560674482	/nfs/dbraw/zinc/67/44/82/560674482.db2.gz	XAMJEQONYMJBSN-KAMYIIQDSA-N	0	0	403.456	2.821	40	30		HFEBRN
C#CCOc1c(Cl)cc([C@@H]2C(C(=O)OC)=C(N)OC3=C2C(=O)CCC3)cc1OC	ZINC000409144893	560684506	/nfs/dbraw/zinc/68/45/06/560684506.db2.gz	POADNNIRQJGKKT-INIZCTEOSA-N	0	0	417.845	2.825	40	30		HFEBRN
C#CCOc1ccc(Cl)cc1/C=C1\SC(=O)N(CC(=O)NCCCOC)C1=O	ZINC000409209846	560694548	/nfs/dbraw/zinc/69/45/48/560694548.db2.gz	JJMJLTXSAVPITN-WJDWOHSUSA-N	0	0	422.890	2.541	40	30		HFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3c(F)cccc3Cl)N2N1	ZINC000588227012	560743312	/nfs/dbraw/zinc/74/33/12/560743312.db2.gz	FQKCFVORSLEZGE-QGZVFWFLSA-N	0	0	400.866	2.541	40	30		HFEBRN
CCOc1ccc([C@H]2C(C(=O)OC)=C3C(=O)NCCN3C3=C2C(=O)CC(C)(C)C3)cc1	ZINC000010339306	560768479	/nfs/dbraw/zinc/76/84/79/560768479.db2.gz	DARCEJJAANAMQZ-GOSISDBHSA-N	0	0	424.497	2.685	40	30		HFEBRN
Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cc(C)ccc2C)cc1	ZINC000012551619	560781671	/nfs/dbraw/zinc/78/16/71/560781671.db2.gz	LVKBJKFRTFOKSF-WYMPLXKRSA-N	0	0	416.485	2.843	40	30		HFEBRN
Cc1ccc(C)c(Cn2c(N=NCc3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000012558769	560781736	/nfs/dbraw/zinc/78/17/36/560781736.db2.gz	QTCWEXGOZIROJJ-FSJBWODESA-N	0	0	402.458	2.534	40	30		HFEBRN
COc1ccc(OC)c([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)c1	ZINC000017992732	560870710	/nfs/dbraw/zinc/87/07/10/560870710.db2.gz	KLHGKPGPKOCKOI-LJQANCHMSA-N	0	0	413.426	2.929	40	30		HFEBRN
CCN(CC(=O)Nc1ccc(CC#N)cc1)S(=O)(=O)c1cc(C)ccc1OC	ZINC000226055709	568692394	/nfs/dbraw/zinc/69/23/94/568692394.db2.gz	WUWSGSOECDGWKG-UHFFFAOYSA-N	0	0	401.488	2.719	40	30		HFEBRN
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)NC3CCCC3)cc2)cc1	ZINC000226086346	568693693	/nfs/dbraw/zinc/69/36/93/568693693.db2.gz	PCSHDLYRZZLZNZ-UHFFFAOYSA-N	0	0	413.499	2.991	40	30		HFEBRN
NC(=O)C1CCN(c2ccc([N+](=O)[O-])cc2C=[NH+][N-]c2ccc([N+](=O)[O-])cc2)CC1	ZINC000059488601	568707760	/nfs/dbraw/zinc/70/77/60/568707760.db2.gz	MHFJDCLZWJZKLN-CIAFOILYSA-N	0	0	412.406	2.651	40	30		HFEBRN
C=CCn1c2ccccc2nc1N1CCC(C(=O)NCCCN2CCCC2=O)CC1	ZINC000012116486	568993755	/nfs/dbraw/zinc/99/37/55/568993755.db2.gz	UNDOSSBEZZWGKM-UHFFFAOYSA-N	0	0	409.534	2.567	40	30		HFEBRN
C=CCn1cc(CN2CCN(c3ccccc3[C@@H](O)c3nccn3C)CC2)c(C)n1	ZINC000012143377	568993880	/nfs/dbraw/zinc/99/38/80/568993880.db2.gz	KNUOXUHNHPCQMX-JOCHJYFZSA-N	0	0	406.534	2.515	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O	ZINC000019015611	569017644	/nfs/dbraw/zinc/01/76/44/569017644.db2.gz	VAEHBNGIPIGQFL-GGAORHGYSA-N	0	0	419.525	2.943	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2cccc(-c3cccnc3)c2)C1=O	ZINC000019015466	569017720	/nfs/dbraw/zinc/01/77/20/569017720.db2.gz	WCCZLAHRYUAVRY-XZOQPEGZSA-N	0	0	419.525	2.943	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(NS(C)(=O)=O)cc1Cl	ZINC000020461432	569018876	/nfs/dbraw/zinc/01/88/76/569018876.db2.gz	MDPDAGYKWZDNFQ-UHFFFAOYSA-N	0	0	407.879	2.880	40	30		HFEBRN
C=C(C)COc1cccc(C(=O)N2CCN(S(=O)(=O)c3ccccc3)CC2)c1	ZINC000219785228	569039407	/nfs/dbraw/zinc/03/94/07/569039407.db2.gz	XSPWIYXMQIRNBH-UHFFFAOYSA-N	0	0	400.500	2.788	40	30		HFEBRN
N#Cc1ccccc1NC(=O)CN1CC(=O)N(c2ccc(Br)cc2)C1=O	ZINC000036615472	569208740	/nfs/dbraw/zinc/20/87/40/569208740.db2.gz	PZODWYJQVCORKL-UHFFFAOYSA-N	0	0	413.231	2.728	40	30		HFEBRN
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O	ZINC000013147407	569326824	/nfs/dbraw/zinc/32/68/24/569326824.db2.gz	ROCPNBZZAAHRMU-YRXQGLPXSA-N	0	0	407.850	2.700	40	30		HFEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)C1	ZINC000006035042	569329341	/nfs/dbraw/zinc/32/93/41/569329341.db2.gz	VAGMRSKHYGVAMM-GOSISDBHSA-N	0	0	421.497	2.976	40	30		HFEBRN
C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(Cl)c1	ZINC000008209227	569339871	/nfs/dbraw/zinc/33/98/71/569339871.db2.gz	RAMVZKGXHMIJJS-UHFFFAOYSA-N	0	0	422.934	2.884	40	30		HFEBRN
C=CCOc1cccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)c1	ZINC000010337763	569343965	/nfs/dbraw/zinc/34/39/65/569343965.db2.gz	CRZVCEQODBPURY-UHFFFAOYSA-N	0	0	419.459	2.873	40	30		HFEBRN
COc1ccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@](O)(C(F)(F)F)C2)cc1	ZINC000408563556	569385820	/nfs/dbraw/zinc/38/58/20/569385820.db2.gz	NTGMUFCMAAFALW-LJQANCHMSA-N	0	0	419.359	2.833	40	30		HFEBRN
CCOc1ccsc1C(=O)N1C[C@@]2(F)C(=O)N(c3cccc(C#N)c3)C[C@@]2(F)C1	ZINC000306126972	569386105	/nfs/dbraw/zinc/38/61/05/569386105.db2.gz	FKQGPLFGUPDHQC-VQTJNVASSA-N	0	0	417.437	2.938	40	30		HFEBRN
CC(=O)c1ccc(NC(=O)C(=CC(=O)C=Cc2ccccc2)NNC(N)=S)cc1	ZINC000104297046	518355054	/nfs/dbraw/zinc/35/50/54/518355054.db2.gz	VAXAVVZQELEXOO-KCHOLMDKSA-N	0	0	408.483	2.690	40	30		HFEBRN
C=CCNC(=O)c1cc(OC)c(OC)cc1N(Cc1ccccc1F)S(C)(=O)=O	ZINC000022254288	518932315	/nfs/dbraw/zinc/93/23/15/518932315.db2.gz	LHCGRFRNTSQCPR-UHFFFAOYSA-N	0	0	422.478	2.725	40	30		HFEBRN
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2c4ccccc4C=CN2[C@@H]3C#N)cc1	ZINC000009356974	521484810	/nfs/dbraw/zinc/48/48/10/521484810.db2.gz	AGXHHOGQOGPILH-PLACYPQZSA-N	0	0	413.433	2.902	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1	ZINC000032504720	524244191	/nfs/dbraw/zinc/24/41/91/524244191.db2.gz	KWDDQKAUXPGSGY-QSDHIIRHSA-N	0	0	414.552	2.835	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)c1	ZINC000032504654	524336117	/nfs/dbraw/zinc/33/61/17/524336117.db2.gz	IDSNFQWHIPDLMI-QNWGQDPCSA-N	0	0	418.515	2.978	40	30		HFEBRN
Cc1cccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101312451	524532196	/nfs/dbraw/zinc/53/21/96/524532196.db2.gz	YQSNXQQWPQRUGG-UGJKGHESSA-N	0	0	418.515	2.978	40	30		HFEBRN
Cc1ccccc1C(=O)Oc1ccccc1/C=N/Nc1nnc(C(C)(C)C)c(=O)n1N	ZINC000027525687	525066403	/nfs/dbraw/zinc/06/64/03/525066403.db2.gz	IVNGUCKSTWCAQR-ZMOGYAJESA-N	0	0	420.473	2.623	40	30		HFEBRN
COc1cccc(/C=N\NC(=S)N/N=C\c2cccc(OC)c2OC)c1OC	ZINC000033551919	525776284	/nfs/dbraw/zinc/77/62/84/525776284.db2.gz	SBZKDFUITZBPFC-ACXSEBCSSA-N	0	0	402.476	2.553	40	30		HFEBRN
COc1ccc([C@@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccccc4O)c(=O)n32)cc1	ZINC000408730225	557790166	/nfs/dbraw/zinc/79/01/66/557790166.db2.gz	PBKDODYFMKVRJZ-PRWBYUBPSA-N	0	0	420.490	2.538	40	30		HFEBRN
COc1cc(I)cc(CN=Nc2ccc([N+](=O)[O-])cn2)c1O	ZINC000408750593	557812345	/nfs/dbraw/zinc/81/23/45/557812345.db2.gz	PEDVDJQLDXOWJO-SOFYXZRVSA-N	0	0	414.159	2.755	40	30		HFEBRN
CCOc1cc(/C=N/NCc2ccc(OC)c(OC)c2)ccc1OCC(=O)OC	ZINC000020196483	558345390	/nfs/dbraw/zinc/34/53/90/558345390.db2.gz	WGSKUEYASYFRFJ-YDZHTSKRSA-N	0	0	402.447	2.778	40	30		HFEBRN
Cc1ccc(C=NNc2nnc(SCC(=O)Nc3ccccc3[N+](=O)[O-])[nH]2)o1	ZINC000020407302	558360357	/nfs/dbraw/zinc/36/03/57/558360357.db2.gz	FDJFAKGQRBBVGQ-CAOOACKPSA-N	0	0	401.408	2.791	40	30		HFEBRN
CCc1ccc(OCC(=O)N=C(NCCc2c[nH]cn2)Nc2nc(C)cc(C)n2)cc1	ZINC000017831965	558828064	/nfs/dbraw/zinc/82/80/64/558828064.db2.gz	CDLBWNJBEPHGAH-UHFFFAOYSA-N	0	0	421.505	2.585	40	30		HFEBRN
CCCCCCCC(=O)O[C@@H]1[C@@H]2[C@@H](CC1(C)C)C(=O)[C@]13O[C@H]1C(=O)[C@]1(CO1)[C@]23C	ZINC000085954136	559057885	/nfs/dbraw/zinc/05/78/85/559057885.db2.gz	WEFMOIXWHANDPP-DQHITVDOSA-N	0	0	404.503	2.999	40	30		HFEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307458	559145056	/nfs/dbraw/zinc/14/50/56/559145056.db2.gz	DQJKBNDJRJIZPP-SCEFNNRXSA-N	0	0	416.952	2.996	40	30		HFEBRN
Cc1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101312335	559145683	/nfs/dbraw/zinc/14/56/83/559145683.db2.gz	MQNWKRUNPRBYPA-XJUSPUEMSA-N	0	0	400.525	2.839	40	30		HFEBRN
N/N=C1\C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@@H]1c1nc2ccccc2o1	ZINC000102934295	559153552	/nfs/dbraw/zinc/15/35/52/559153552.db2.gz	MCQVCSPRKTXCTO-HLHDEOROSA-N	0	0	417.208	2.675	40	30		HFEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N\O)[C@]1(O)CC[C@@H]2C1=COC(=O)C1	ZINC000118917620	559205736	/nfs/dbraw/zinc/20/57/36/559205736.db2.gz	SLLODQQGCJRULY-QAHOWVJJSA-N	0	0	419.518	2.507	40	30		HFEBRN
COc1ccc(NC(=O)CSc2sc3c([nH]c(=O)[nH]c3=O)c2C#N)c(C)c1	ZINC000004987750	559223429	/nfs/dbraw/zinc/22/34/29/559223429.db2.gz	OSTQWZQLUJMXEC-UHFFFAOYSA-N	0	0	402.457	2.610	40	30		HFEBRN
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(C)c2)cc1	ZINC000224660061	559249575	/nfs/dbraw/zinc/24/95/75/559249575.db2.gz	IQBRTWHPSAJEDF-UHFFFAOYSA-N	0	0	405.472	2.937	40	30		HFEBRN
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1	ZINC000224816854	559258414	/nfs/dbraw/zinc/25/84/14/559258414.db2.gz	VEXFNHAQZMCDHO-UHFFFAOYSA-N	0	0	421.471	2.637	40	30		HFEBRN
C=CCN(C(=O)c1csnn1)[C@H](C(=O)NCc1ccc(F)cc1)c1ccccn1	ZINC000004858865	560612540	/nfs/dbraw/zinc/61/25/40/560612540.db2.gz	WATDQGXTXQIMNW-SFHVURJKSA-N	0	0	411.462	2.758	40	30		HFEBRN
CCOc1ccccc1NC(=O)CSc1sc2c([nH]c(=O)[nH]c2=O)c1C#N	ZINC000004987741	560619306	/nfs/dbraw/zinc/61/93/06/560619306.db2.gz	VIXSWPUFAFDBHD-UHFFFAOYSA-N	0	0	402.457	2.691	40	30		HFEBRN
COc1ccc(OC)c([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)c1	ZINC000005408728	560627076	/nfs/dbraw/zinc/62/70/76/560627076.db2.gz	KLHGKPGPKOCKOI-IBGZPJMESA-N	0	0	413.426	2.929	40	30		HFEBRN
CNC(=S)N/N=C/c1ccc(OS(=O)(=O)c2cc(C)ccc2C)c(OC)c1	ZINC000006674497	560632930	/nfs/dbraw/zinc/63/29/30/560632930.db2.gz	KAYBUVOXSQUQAY-RGVLZGJSSA-N	0	0	407.517	2.508	40	30		HFEBRN
COc1cc(/C=N/NS(=O)(=O)c2ccc(F)cc2)cc(Br)c1O	ZINC000408860102	560647992	/nfs/dbraw/zinc/64/79/92/560647992.db2.gz	SDWLQEZPXKYNPK-CAOOACKPSA-N	0	0	403.229	2.615	40	30		HFEBRN
C/N=C1/S/C(=C\c2cc(I)cc(OC)c2OC)C(=O)N1C	ZINC000408860206	560648055	/nfs/dbraw/zinc/64/80/55/560648055.db2.gz	YUXVLSAWIOZNLK-HKVQIXTNSA-N	0	0	418.256	2.840	40	30		HFEBRN
CCOC(=O)C1=C(C)NC(SCC#N)=N[C@@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000408991853	560662409	/nfs/dbraw/zinc/66/24/09/560662409.db2.gz	RGNSKXUQYKGJFT-MRXNPFEDSA-N	0	0	405.476	2.807	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1ccc(Cl)cc1)S(C)(=O)=O	ZINC000409135423	560682330	/nfs/dbraw/zinc/68/23/30/560682330.db2.gz	QOOQBXUUIVJDSG-UHFFFAOYSA-N	0	0	421.906	2.661	40	30		HFEBRN
C=CCOc1c(Cl)cc(/C=C2\NC(=S)N(CC(=O)OC)C2=O)cc1OCC	ZINC000409213446	560696078	/nfs/dbraw/zinc/69/60/78/560696078.db2.gz	VHWRRIFGQIQISY-JYRVWZFOSA-N	0	0	410.879	2.534	40	30		HFEBRN
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)c1OC	ZINC000409363830	560715116	/nfs/dbraw/zinc/71/51/16/560715116.db2.gz	UPKSTYWBIYGXDH-UHFFFAOYSA-N	0	0	404.220	2.764	40	30		HFEBRN
C[C@@H](Oc1ccccc1)C(=O)/N=C1\S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1	ZINC000105347854	560738210	/nfs/dbraw/zinc/73/82/10/560738210.db2.gz	GOAQEOPMALZDEP-SQBGYHNJSA-N	0	0	416.524	2.756	40	30		HFEBRN
COc1cc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)ccc1OCC#N	ZINC000106758752	560746184	/nfs/dbraw/zinc/74/61/84/560746184.db2.gz	XCPHXIAHHKLPQY-ATVHPVEESA-N	0	0	415.471	2.646	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](C)C2)[C@@]12c1ccccc1N(CC(C)C)C2=O	ZINC000010339242	560768344	/nfs/dbraw/zinc/76/83/44/560768344.db2.gz	SWMMGQJPSYQXAV-SHACYNPGSA-N	0	0	424.497	2.944	40	30		HFEBRN
COC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccccc1Cl	ZINC000010339304	560768477	/nfs/dbraw/zinc/76/84/77/560768477.db2.gz	MPWDPLGLHDAMJI-INIZCTEOSA-N	0	0	414.889	2.939	40	30		HFEBRN
CC(C)CNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1	ZINC000226087032	568693654	/nfs/dbraw/zinc/69/36/54/568693654.db2.gz	DEGYRJOLXROSIE-UHFFFAOYSA-N	0	0	401.488	2.704	40	30		HFEBRN
C=CCNC(=O)[C@@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C(C)C)CCO1	ZINC000072389193	568920410	/nfs/dbraw/zinc/92/04/10/568920410.db2.gz	SVEPKRPPMNAQGM-XMMPIXPASA-N	0	0	407.514	2.847	40	30		HFEBRN
CCOc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccccc1C#N	ZINC000059194409	568945511	/nfs/dbraw/zinc/94/55/11/568945511.db2.gz	QXYJRJBTKUYDNF-UHFFFAOYSA-N	0	0	419.437	2.970	40	30		HFEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1	ZINC000004399783	568963605	/nfs/dbraw/zinc/96/36/05/568963605.db2.gz	KWSVYAVAJMLOSU-QGZVFWFLSA-N	0	0	407.470	2.668	40	30		HFEBRN
C=CCn1c(=O)c2c(nc3n2[C@@H](C)C(C)=NN3C/C=C/c2ccccc2)n(C)c1=O	ZINC000010335389	568988819	/nfs/dbraw/zinc/98/88/19/568988819.db2.gz	ZRKKWNHWUJUBMS-YHVDPYDOSA-N	0	0	404.474	2.553	40	30		HFEBRN
C=CCN(c1ccc(C(=O)N(C)Cc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O	ZINC000216350846	569009409	/nfs/dbraw/zinc/00/94/09/569009409.db2.gz	RRSIOWGJPWQOPM-UHFFFAOYSA-N	0	0	418.515	2.928	40	30		HFEBRN
C=CCOc1ccc(NC(=O)CN(c2ccc(F)cc2)S(=O)(=O)N(C)C)cc1	ZINC000020245365	569018779	/nfs/dbraw/zinc/01/87/79/569018779.db2.gz	YLIKZTOXDZUGRG-UHFFFAOYSA-N	0	0	407.467	2.642	40	30		HFEBRN
COc1cccc(CC(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)c1	ZINC000035311937	569030884	/nfs/dbraw/zinc/03/08/84/569030884.db2.gz	HEWSVKICXKQCST-UHFFFAOYSA-N	0	0	404.426	2.615	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CCCN(C)S(=O)(=O)c1ccccc1	ZINC000219715569	569039504	/nfs/dbraw/zinc/03/95/04/569039504.db2.gz	BCDUAVZSIWPDRL-UHFFFAOYSA-N	0	0	415.515	2.642	40	30		HFEBRN
C[C@@H]1CN(c2oc(-c3ccc(S(=O)(=O)N4CCCC4)cc3)nc2C#N)C[C@@H](C)O1	ZINC000036627721	569211161	/nfs/dbraw/zinc/21/11/61/569211161.db2.gz	HBLPKTIEIOPWIS-HUUCEWRRSA-N	0	0	416.503	2.611	40	30		HFEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)N3[C@H](C)CCC[C@@H]3C)cc2)C1	ZINC000008222212	569339904	/nfs/dbraw/zinc/33/99/04/569339904.db2.gz	GNJCBKJDMCIUAW-FGTMMUONSA-N	0	0	413.518	2.510	40	30		HFEBRN
N#Cc1ccc(OCC(=O)N2N=C(c3ccc(F)cc3)C[C@@]2(O)C(F)(F)F)cc1	ZINC000408563614	569385827	/nfs/dbraw/zinc/38/58/27/569385827.db2.gz	QEERNENPYMPFKF-GOSISDBHSA-N	0	0	407.323	2.964	40	30		HFEBRN
CN1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccco4)n3)sc2C1	ZINC000408580226	569385920	/nfs/dbraw/zinc/38/59/20/569385920.db2.gz	BHMNLXFOHCBQSG-UHFFFAOYSA-N	0	0	400.489	2.717	40	30		HFEBRN
C#CCOc1c(Br)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OC	ZINC000027369844	518314909	/nfs/dbraw/zinc/31/49/09/518314909.db2.gz	HOHSJFRWVYRWOA-MDWZMJQESA-N	0	0	409.261	2.576	40	30		HFEBRN
C/C=C/C1=CC2=C(CO1)C(=O)[C@](C)(O)[C@H](OC(=O)c1c(C)cc(OC)cc1O)C2	ZINC000031168750	518508607	/nfs/dbraw/zinc/50/86/07/518508607.db2.gz	VNQRSFQBEKLVHZ-KXJNKWKMSA-N	0	0	400.427	2.745	40	30	biogenic,in-vitro	HFEBRN
C=CCN(c1ccc(C(=O)NCc2ccc(OC)c(OC)c2)cc1)S(C)(=O)=O	ZINC000030853563	518806536	/nfs/dbraw/zinc/80/65/36/518806536.db2.gz	RLFBQOQIKRSNQQ-UHFFFAOYSA-N	0	0	404.488	2.586	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O	ZINC000019015614	518864042	/nfs/dbraw/zinc/86/40/42/518864042.db2.gz	VAEHBNGIPIGQFL-GMAHTHKFSA-N	0	0	419.525	2.943	40	30		HFEBRN
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Cl)c(C(F)(F)F)c1	ZINC000101316898	519355978	/nfs/dbraw/zinc/35/59/78/519355978.db2.gz	SKZOQSCKAPYVMB-IPTRXNABSA-N	0	0	412.842	2.980	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	ZINC000032634480	519861521	/nfs/dbraw/zinc/86/15/21/519861521.db2.gz	KPAOSJNCWUQYED-IYVCPAFWSA-N	0	0	402.925	2.750	40	30		HFEBRN
COC(=O)[C@@H]1[C@@H](c2ccccc2)[C@H](C(=O)OC)C(N=Nc2ccccc2)C[C@]1(C)O	ZINC000230095047	523810225	/nfs/dbraw/zinc/81/02/25/523810225.db2.gz	FNQSYUISCOHNER-XNGUANMOSA-N	0	0	410.470	2.971	40	30		HFEBRN
COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000032507654	524381507	/nfs/dbraw/zinc/38/15/07/524381507.db2.gz	NFOSNHFWFLLFLN-JKWCJKDJSA-N	0	0	416.952	2.996	40	30		HFEBRN
N#CCc1ccc(NC(=O)[C@@H]2CCCN(S(=O)(=O)c3ccc(F)cc3)C2)cc1	ZINC000008127096	526484025	/nfs/dbraw/zinc/48/40/25/526484025.db2.gz	SYWZABJJKCEKJY-MRXNPFEDSA-N	0	0	401.463	2.931	40	30		HFEBRN
[NH2+]=C1C=CC2=CC(S(=O)(=O)[O-])=CC(=O)C2=C1NNc1ccccc1C(F)(F)F	ZINC000038613437	526838706	/nfs/dbraw/zinc/83/87/06/526838706.db2.gz	UCAWAPUAEYCXET-UHFFFAOYSA-N	0	0	411.361	2.746	40	30		HFEBRN
CCOC(=O)c1ccc(-n2c(C)cc(CN=Nc3nc(N)ncc3[N+](=O)[O-])c2C)cc1	ZINC000009087030	557017624	/nfs/dbraw/zinc/01/76/24/557017624.db2.gz	XKABWJJJPWXRLK-AUEPDCJTSA-N	0	0	423.433	2.997	40	30		HFEBRN
O=S(=O)(OCCCCOS(=O)(=O)c1ccc(F)cc1)c1ccc(F)cc1	ZINC000001646448	557278582	/nfs/dbraw/zinc/27/85/82/557278582.db2.gz	PFGZKJOAFSXUKT-UHFFFAOYSA-N	0	0	406.428	2.856	40	30		HFEBRN
CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccc2c(c1)OCCO2	ZINC000013145331	558522705	/nfs/dbraw/zinc/52/27/05/558522705.db2.gz	LAHSBLOBYCRJJD-DOQLONCLSA-N	0	0	424.482	2.595	40	30		HFEBRN
CCNC(=N)NN=C(C)c1ccc2c(c1)Cc1cc(C(C)=NNC(=N)NCC)ccc1-2	ZINC000017120210	558823035	/nfs/dbraw/zinc/82/30/35/558823035.db2.gz	KZBMQLJHISJQNL-UCVGCXKCSA-N	0	0	418.549	2.974	40	30		HFEBRN
CCNC(=N)NN=C(C)c1ccc2c(c1)Cc1cc(C(C)=NNC(=N)NCC)ccc1-2	ZINC000017120213	558823110	/nfs/dbraw/zinc/82/31/10/558823110.db2.gz	KZBMQLJHISJQNL-SYACUJGXSA-N	0	0	418.549	2.974	40	30		HFEBRN
O=C(NOC(=O)c1ccccc1)[C@@H]1CCCC[C@@H]1C(=O)NOC(=O)c1ccccc1	ZINC000017311541	558826858	/nfs/dbraw/zinc/82/68/58/558826858.db2.gz	HJPLYZAWLHBHKW-HDICACEKSA-N	0	0	410.426	2.569	40	30		HFEBRN
C=CCN1C(=O)C[C@H](c2ccccc2)C12CCN(C(=O)c1cccn(C)c1=O)CC2	ZINC000585113187	559031103	/nfs/dbraw/zinc/03/11/03/559031103.db2.gz	FNGXFODBOKLAIX-HXUWFJFHSA-N	0	0	405.498	2.562	40	30		HFEBRN
C=CCN1C(=O)C[C@H](c2ccccc2)C12CCN(C(=O)CCc1cncnc1)CC2	ZINC000585113193	559031106	/nfs/dbraw/zinc/03/11/06/559031106.db2.gz	SVQZOBNOWGKACU-OAQYLSRUSA-N	0	0	404.514	2.973	40	30		HFEBRN
Cc1nc(Nc2nc(C(=O)N3CCCC3)cs2)cc([C@@H]2CCCN(CC#N)C2)n1	ZINC000585294447	559127038	/nfs/dbraw/zinc/12/70/38/559127038.db2.gz	RPJQWRVMNVSSKS-OAHLLOKOSA-N	0	0	411.535	2.924	40	30		HFEBRN
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1Cl	ZINC000101060622	559142966	/nfs/dbraw/zinc/14/29/66/559142966.db2.gz	WQYPYONVBUROEM-ZFHNCLSMSA-N	0	0	423.741	2.724	40	30		HFEBRN
CCCCOc1cccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101310453	559145408	/nfs/dbraw/zinc/14/54/08/559145408.db2.gz	RCLTVWNGVZGVGK-YTLYVFJMSA-N	0	0	408.545	2.877	40	30		HFEBRN
O=[N+]([O-])c1ccc(N=NCCN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	ZINC000104263843	559159606	/nfs/dbraw/zinc/15/96/06/559159606.db2.gz	ZJFKDRQLHABQHQ-KNBRTIFXSA-N	0	0	418.282	2.815	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000118917823	559205813	/nfs/dbraw/zinc/20/58/13/559205813.db2.gz	ZWEFPCOQVDIOJD-LTGUEPTQSA-N	0	0	418.530	2.598	40	30		HFEBRN
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21OCO[C@]12COCO2	ZINC000118919276	559205857	/nfs/dbraw/zinc/20/58/57/559205857.db2.gz	VVVBIGJTQWJCHV-POBGKJHXSA-N	0	0	404.503	2.933	40	30		HFEBRN
C=CCN(c1cc(C(=O)OC)ccc1C)S(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000224836204	559259096	/nfs/dbraw/zinc/25/90/96/559259096.db2.gz	LEENHNZREFENSH-UHFFFAOYSA-N	0	0	403.456	2.934	40	30		HFEBRN
C=CCOc1cccc(NC(=O)CN(C)S(=O)(=O)c2ccc(OC)c(OC)c2)c1	ZINC000225727378	559272251	/nfs/dbraw/zinc/27/22/51/559272251.db2.gz	QDPQKLMVYWNJQI-UHFFFAOYSA-N	0	0	420.487	2.528	40	30		HFEBRN
C=CC(C)(C)[C@]12C=C(OC)C(=O)N3[C@@H](C(C)C)C(=O)N[C@@]31N(OC)c1ccccc12	ZINC000072320096	560077980	/nfs/dbraw/zinc/07/79/80/560077980.db2.gz	KANZNGGFUBNDNY-CDNPAEQRSA-N	0	0	411.502	2.699	40	30	biogenic,in-vitro	HFEBRN
O=C(OCC#CCSc1nnc(-c2ccco2)o1)C1=CC2C=CC=C[C@@H]2OC1=O	ZINC000004501884	560606580	/nfs/dbraw/zinc/60/65/80/560606580.db2.gz	PCBHEELMLQKYOU-ZFWWWQNUSA-N	0	0	410.407	2.562	40	30		HFEBRN
CCOC(=O)COc1ccc(Br)cc1/C=C1/S/C(=N/C)N(C)C1=O	ZINC000408928467	560655257	/nfs/dbraw/zinc/65/52/57/560655257.db2.gz	BPIBVISJKGINMH-WXLRXACCSA-N	0	0	413.293	2.923	40	30		HFEBRN
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1cc(Br)ccc1OC	ZINC000409139125	560683158	/nfs/dbraw/zinc/68/31/58/560683158.db2.gz	MSCSVWGEBRUHQH-CQSZACIVSA-N	0	0	408.248	2.922	40	30		HFEBRN
CCOc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(Br)cc1O	ZINC000409354291	560714299	/nfs/dbraw/zinc/71/42/99/560714299.db2.gz	BQPKHJOUEIXZNL-UHFFFAOYSA-N	0	0	404.220	2.851	40	30		HFEBRN
CCCCCCCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccncc3)N2N1	ZINC000588226634	560743148	/nfs/dbraw/zinc/74/31/48/560743148.db2.gz	FQCHFQZRQAXDIB-FQEVSTJZSA-N	0	0	407.543	2.928	40	30		HFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(N(CC)CC)cc3)N2N1	ZINC000588227122	560743345	/nfs/dbraw/zinc/74/33/45/560743345.db2.gz	NISCFFMDBHAFTB-OAQYLSRUSA-N	0	0	419.554	2.595	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@]12c1ccccc1N(CC(C)C)C2=O	ZINC000009926757	560760609	/nfs/dbraw/zinc/76/06/09/560760609.db2.gz	ZQHGRLMKUNULSA-HSZRJFAPSA-N	0	0	410.470	2.698	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@]12c1ccccc1N(CC)C2=O	ZINC000010339248	560768369	/nfs/dbraw/zinc/76/83/69/560768369.db2.gz	NGLFBEYHRUOSCN-HSZRJFAPSA-N	0	0	410.470	2.698	40	30		HFEBRN
Cn1c2nc(N=NCc3ccccc3Cl)n(Cc3ccccc3)c2c(=O)[nH]c1=O	ZINC000012559291	560781826	/nfs/dbraw/zinc/78/18/26/560781826.db2.gz	CTAUTLVHCRJCMU-SSDVNMTOSA-N	0	0	408.849	2.571	40	30		HFEBRN
COc1ccc(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1OC	ZINC000220232180	568503706	/nfs/dbraw/zinc/50/37/06/568503706.db2.gz	VTTWCPQJAYVNFB-AWEZNQCLSA-N	0	0	417.487	2.563	40	30		HFEBRN
COc1ccc(S(=O)(=O)N2CCC[C@@H](C(=O)Nc3cccc(C#N)c3)C2)cc1C	ZINC000226084643	568693343	/nfs/dbraw/zinc/69/33/43/568693343.db2.gz	DFNHKRQJRXIJGI-QGZVFWFLSA-N	0	0	413.499	2.915	40	30		HFEBRN
C[C@@H]1CN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2ccccc2)C[C@@H](C)O1	ZINC000059522945	568709028	/nfs/dbraw/zinc/70/90/28/568709028.db2.gz	CILITYDHBXITKN-SEWSTDIBSA-N	0	0	418.475	2.839	40	30		HFEBRN
C=CCOc1ccc(NC(=O)[C@]23C[C@H]2CN(c2ccc(OC)cc2)S3(=O)=O)cc1	ZINC000260830719	568740905	/nfs/dbraw/zinc/74/09/05/568740905.db2.gz	HCDXUVSDIIENOA-BTYIYWSLSA-N	0	0	414.483	2.807	40	30		HFEBRN
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](CC(=O)NCCc3cccs3)C2)c1	ZINC000585095794	568742165	/nfs/dbraw/zinc/74/21/65/568742165.db2.gz	LJNPTMXRONDOKY-IBGZPJMESA-N	0	0	419.510	2.762	40	30		HFEBRN
C=CCOc1ccc(CC2(CCc3ccncc3)C(=O)N(C)C(=O)N(C)C2=O)cc1	ZINC000059417329	568932043	/nfs/dbraw/zinc/93/20/43/568932043.db2.gz	JHTYQYZEUNVVCX-UHFFFAOYSA-N	0	0	407.470	2.859	40	30		HFEBRN
CCOc1ccc(C(=O)C2C(C(=O)OC)=Nc3nnnn3[C@H]2c2cccc(F)c2)cc1	ZINC000010232114	568940936	/nfs/dbraw/zinc/94/09/36/568940936.db2.gz	GEVBDEBLCNEKBS-SFHVURJKSA-N	0	0	423.404	2.536	40	30		HFEBRN
CCOC(=O)[C@]1(C#N)[C@@H](c2ccc3c(c2)OCO3)[C@H]1S(=O)(=O)c1ccc(C)cc1	ZINC000242543486	568963949	/nfs/dbraw/zinc/96/39/49/568963949.db2.gz	KBOSWTUQJDJAMR-QKNQBKEWSA-N	0	0	413.451	2.737	40	30		HFEBRN
C=CCNC(=O)c1sc2nc3n(c(=O)c2c1C)CCN(Cc1ccccc1)CC3	ZINC000019565193	569018139	/nfs/dbraw/zinc/01/81/39/569018139.db2.gz	ACFVKHCTLAQIRH-UHFFFAOYSA-N	0	0	408.527	2.741	40	30		HFEBRN
Cc1ccc(S(=O)(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	ZINC000035312148	569030833	/nfs/dbraw/zinc/03/08/33/569030833.db2.gz	COUQZTBIQQNBOM-UHFFFAOYSA-N	0	0	410.455	2.534	40	30		HFEBRN
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3C)cc2)C1	ZINC000006035043	569329357	/nfs/dbraw/zinc/32/93/57/569329357.db2.gz	VAGMRSKHYGVAMM-SFHVURJKSA-N	0	0	421.497	2.976	40	30		HFEBRN
CCNC(=S)N/N=C/c1cc(OC)c(O)c(Br)c1Br	ZINC000006843270	569362101	/nfs/dbraw/zinc/36/21/01/569362101.db2.gz	JLWDAPVETACHHJ-PJQLUOCWSA-N	0	0	411.119	2.744	40	30		HFEBRN
COc1cc(C=C2C(=O)N(C)C(=O)N(C)C2=O)ccc1OCc1ccccc1C#N	ZINC000113834232	569392927	/nfs/dbraw/zinc/39/29/27/569392927.db2.gz	AXKVUHQCLGBYDR-UHFFFAOYSA-N	0	0	405.410	2.580	40	30		HFEBRN
COC(=O)c1ccc(S(=O)(=O)NCCNc2nc3c(C)cccc3cc2C#N)cc1	ZINC000012646252	569402322	/nfs/dbraw/zinc/40/23/22/569402322.db2.gz	KCTSOPQYSNPIDC-UHFFFAOYSA-N	0	0	424.482	2.592	40	30		HFEBRN
COC(=O)c1ccc2[nH]c(CO[C@H]3CN(Cc4cccc(C#N)c4)C[C@H]3F)nc2c1	ZINC000096112372	291221636	/nfs/dbraw/zinc/22/16/36/291221636.db2.gz	GXAHPBGPLAAJJG-XLIONFOSSA-N	0	0	408.433	2.960	40	30	biogenic,in-vitro	HFEBRN
C=CCN(Cc1ccc(C(=O)N2CCOCC2)cc1)S(=O)(=O)c1ccccc1	ZINC000224468254	518776014	/nfs/dbraw/zinc/77/60/14/518776014.db2.gz	XEWNQTLRSPQEOB-UHFFFAOYSA-N	0	0	400.500	2.536	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(CC)S(C)(=O)=O)cc1	ZINC000010008587	518940898	/nfs/dbraw/zinc/94/08/98/518940898.db2.gz	WPEFQFNHTDQFNF-UHFFFAOYSA-N	0	0	401.488	2.641	40	30		HFEBRN
C=CCOc1ccc(/C=c2\s/c(=C\c3ccccc3)n(CCOC)c2=O)cc1OC	ZINC000032117158	519018823	/nfs/dbraw/zinc/01/88/23/519018823.db2.gz	ZRSJACCSSVWIHZ-IDUDEYGOSA-N	0	0	423.534	2.787	40	30		HFEBRN
C=CCSc1nnc(NC(=O)CCCN(C)S(=O)(=O)c2ccccc2)s1	ZINC000225721491	519085140	/nfs/dbraw/zinc/08/51/40/519085140.db2.gz	BIRKRQXUTKJVDG-UHFFFAOYSA-N	0	0	412.562	2.856	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@H](CC)N(c2ccccc2)S(C)(=O)=O)s1	ZINC000224711324	519088696	/nfs/dbraw/zinc/08/86/96/519088696.db2.gz	RCCSKEKBXNYDEU-ZDUSSCGKSA-N	0	0	412.562	3.000	40	30		HFEBRN
CC(C)=C1SC(=O)N=C1N=NC1NC(=O)[C@@H](CC(=O)Nc2ccc(C)cc2)S1	ZINC000016779026	519392965	/nfs/dbraw/zinc/39/29/65/519392965.db2.gz	QIPAHQDMDMRAPE-GFCCVEGCSA-N	0	0	417.516	2.975	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000101312218	519861251	/nfs/dbraw/zinc/86/12/51/519861251.db2.gz	BTWYQMBYOICNAT-LTUGMUNRSA-N	0	0	417.350	2.851	40	30		HFEBRN
CCCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1CCc1ccc(OC)cc1	ZINC000032503565	519905074	/nfs/dbraw/zinc/90/50/74/519905074.db2.gz	OSTKLZGCJPQPSU-NNGLLJABSA-N	0	0	410.561	2.525	40	30		HFEBRN
CCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)cc1F	ZINC000032635007	521069198	/nfs/dbraw/zinc/06/91/98/521069198.db2.gz	NKFFFULCVZMTKU-AAGTZJIKSA-N	0	0	421.313	2.600	40	30		HFEBRN
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(OC)cc1	ZINC000032508371	521481648	/nfs/dbraw/zinc/48/16/48/521481648.db2.gz	XYVXMYKLFAPXFR-NNGLLJABSA-N	0	0	410.561	2.728	40	30		HFEBRN
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ccc(CC#N)cc3)CC2)cc1	ZINC000017368391	525018993	/nfs/dbraw/zinc/01/89/93/525018993.db2.gz	RQBHHHLQPQQNRR-UHFFFAOYSA-N	0	0	413.499	2.801	40	30		HFEBRN
Cc1cc(S(=O)(=O)N(C)C)ccc1OCC(=O)Nc1ccc(C2(C#N)CC2)cc1	ZINC000222815281	525390329	/nfs/dbraw/zinc/39/03/29/525390329.db2.gz	XFVASIMUVZTHBW-UHFFFAOYSA-N	0	0	413.499	2.818	40	30		HFEBRN
Cc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2C)cc1	ZINC000096306593	525964277	/nfs/dbraw/zinc/96/42/77/525964277.db2.gz	MSEALOGQHFZNMD-ZMOGYAJESA-N	0	0	416.485	2.545	40	30		HFEBRN
N#C[C@@H](c1ccc2c(c1)OCO2)N1CCN([C@H](C#N)c2ccc3c(c2)OCO3)CC1	ZINC000022925070	526498687	/nfs/dbraw/zinc/49/86/87/526498687.db2.gz	MEILBWOCFJHMSA-HDICACEKSA-N	0	0	404.426	2.591	40	30		HFEBRN
NC(NC(=O)c1ccccc1)=C(C(=O)c1ccccc1)S(=O)(=O)c1ccccc1	ZINC000030822968	526816294	/nfs/dbraw/zinc/81/62/94/526816294.db2.gz	PGHCHPYUPWQSPR-QZQOTICOSA-N	0	0	406.463	2.901	40	30		HFEBRN
Cn1c2[nH]c(=NN=Cc3ccccc3)n(Cc3ccccc3Cl)c2c(=O)[nH]c1=O	ZINC000010103115	527120352	/nfs/dbraw/zinc/12/03/52/527120352.db2.gz	ZRAWOQQVEOELQR-SSDVNMTOSA-N	0	0	408.849	2.571	40	30		HFEBRN
O=[N+]([O-])c1ccc(N=NCc2ccc(Cl)cc2)c(S(=O)(=O)N2CCOCC2)c1	ZINC000009056335	557016999	/nfs/dbraw/zinc/01/69/99/557016999.db2.gz	JFSCKTQFSHNZOK-XDHOZWIPSA-N	0	0	424.866	2.715	40	30		HFEBRN
COc1ccc(/C=N/NC(=S)N/N=C/c2ccc(OC)c(OC)c2)cc1OC	ZINC000001682156	557280413	/nfs/dbraw/zinc/28/04/13/557280413.db2.gz	ZTHWACMGNMHVPB-HGEIODPWSA-N	0	0	402.476	2.553	40	30		HFEBRN
C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(OC)c(C)c1	ZINC000408535299	557315299	/nfs/dbraw/zinc/31/52/99/557315299.db2.gz	VSRMOAVLFXMHGU-UHFFFAOYSA-N	0	0	402.516	2.539	40	30		HFEBRN
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2cccc([N+](=O)[O-])c2)N2NN=NC2=N1	ZINC000035147393	557451729	/nfs/dbraw/zinc/45/17/29/557451729.db2.gz	UQAQLAQBPCEFLU-QGZVFWFLSA-N	0	0	420.385	2.811	40	30		HFEBRN
C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(Br)cc1	ZINC000408583645	557482302	/nfs/dbraw/zinc/48/23/02/557482302.db2.gz	IZCPFNGZCSASIT-QGZVFWFLSA-N	0	0	423.332	2.641	40	30		HFEBRN
COCCNC(=O)CN(C(=O)CCC(=O)Nc1cc(C)on1)c1cccc(C)c1C	ZINC000004411409	557552811	/nfs/dbraw/zinc/55/28/11/557552811.db2.gz	PPPWARJGCYQMPW-UHFFFAOYSA-N	0	0	416.478	2.955	40	30		HFEBRN
NC(N)=NS(=O)(=O)c1ccc(NCc2c3ccccc3nc3ccccc32)cc1	ZINC000005594120	557664118	/nfs/dbraw/zinc/66/41/18/557664118.db2.gz	RXMJKDVBBVPVDA-UHFFFAOYSA-N	0	0	405.483	2.962	40	30		HFEBRN
O=[N+]([O-])c1cc(S(=O)(=O)NCc2ccco2)ccc1N=NCc1ccccn1	ZINC000005664703	557667411	/nfs/dbraw/zinc/66/74/11/557667411.db2.gz	BQMOAICCXBJMCA-ODLFYWEKSA-N	0	0	401.404	2.507	40	30		HFEBRN
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@@H](O)CC[C@@]43/C=N/O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000118917572	558545106	/nfs/dbraw/zinc/54/51/06/558545106.db2.gz	HSAWPLMZZCZALC-ANXVBHKMSA-N	0	0	401.503	2.965	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N(C)S(C)(=O)=O)c(C)c1	ZINC000222474443	558890427	/nfs/dbraw/zinc/89/04/27/558890427.db2.gz	HWXPJJFUCUKGBG-UHFFFAOYSA-N	0	0	401.488	2.559	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(N2CCCCS2(=O)=O)cc1	ZINC000222582067	558909814	/nfs/dbraw/zinc/90/98/14/558909814.db2.gz	QLCKYJGIZDCICX-UHFFFAOYSA-N	0	0	413.499	2.785	40	30		HFEBRN
Cn1c2nc(N=NCc3ccccc3)n(Cc3cccc(Cl)c3)c2c(=O)n(C)c1=O	ZINC000096306625	559109207	/nfs/dbraw/zinc/10/92/07/559109207.db2.gz	RWUKPKSUYURZCR-FSJBWODESA-N	0	0	422.876	2.581	40	30		HFEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301339	559144552	/nfs/dbraw/zinc/14/45/52/559144552.db2.gz	PTNFQYGSXNNQOE-NNGLLJABSA-N	0	0	407.561	2.544	40	30		HFEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307239	559145080	/nfs/dbraw/zinc/14/50/80/559145080.db2.gz	SHSILPJOEKIVPE-JKWCJKDJSA-N	0	0	416.952	2.996	40	30		HFEBRN
COc1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000101316379	559146073	/nfs/dbraw/zinc/14/60/73/559146073.db2.gz	PXBCYXZHSKNXFP-JFYLHOEJSA-N	0	0	402.925	2.606	40	30		HFEBRN
CCCCc1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000105349525	559162540	/nfs/dbraw/zinc/16/25/40/559162540.db2.gz	CWTJIFQNPVKFBE-POYDUOAFSA-N	0	0	422.572	2.810	40	30		HFEBRN
C=CCNC(=O)c1ccc(CN(CC=C)S(=O)(=O)c2ccc(OC)cc2)cc1	ZINC000224483356	559239594	/nfs/dbraw/zinc/23/95/94/559239594.db2.gz	WGBNUHLRYCGLAE-UHFFFAOYSA-N	0	0	400.500	2.988	40	30		HFEBRN
C=CCNC(=S)Nc1nc(N2CCCC2)cc(N2CCN(c3ccccc3)CC2)n1	ZINC000225923960	559272453	/nfs/dbraw/zinc/27/24/53/559272453.db2.gz	CIYHJNVMJLTGSV-UHFFFAOYSA-N	0	0	423.590	2.876	40	30		HFEBRN
CC(C)CN1C(=O)CO[C@H](c2ccc(NC(=O)c3cccc(C#N)c3)cc2)[C@H]1CO	ZINC000072321161	560076831	/nfs/dbraw/zinc/07/68/31/560076831.db2.gz	STYXDUFDEWBXHL-IFMALSPDSA-N	0	0	407.470	2.727	40	30	biogenic,in-vitro	HFEBRN
C#CCOc1c(Br)cc(/C=C2\NC(=S)N(CC)C2=O)cc1OCC	ZINC000409005517	560664518	/nfs/dbraw/zinc/66/45/18/560664518.db2.gz	FJMFUXBTYPYZST-LCYFTJDESA-N	0	0	409.305	2.937	40	30		HFEBRN
CC(C)CN1C(=O)S/C(=C\c2ccc(CN(CCC#N)S(C)(=O)=O)o2)C1=O	ZINC000409138628	560682969	/nfs/dbraw/zinc/68/29/69/560682969.db2.gz	FQQHMGMXDWROEQ-DHDCSXOGSA-N	0	0	411.505	2.647	40	30		HFEBRN
C=CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCOC)C2=O)cc1Cl	ZINC000409208368	560691840	/nfs/dbraw/zinc/69/18/40/560691840.db2.gz	FNNFMWYSRADFEV-GDNBJRDFSA-N	0	0	410.879	2.704	40	30		HFEBRN
C#CCOc1c(Cl)cc(/C=C2\SC(=S)N(CC(=O)OC)C2=O)cc1OC	ZINC000409209413	560693796	/nfs/dbraw/zinc/69/37/96/560693796.db2.gz	FJAHOSLOEJAJNZ-JYRVWZFOSA-N	0	0	411.888	2.735	40	30		HFEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCC)C2=O)cc1OCC	ZINC000409209681	560694496	/nfs/dbraw/zinc/69/44/96/560694496.db2.gz	HSYIZEPVRIBLBQ-ATVHPVEESA-N	0	0	402.472	2.660	40	30		HFEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCC)C2=O)cc1OC	ZINC000409215320	560696759	/nfs/dbraw/zinc/69/67/59/560696759.db2.gz	XLHUZVHZAGGEKX-ATVHPVEESA-N	0	0	402.472	2.660	40	30		HFEBRN
CCNC(=S)N/N=C/c1ccc(OCC(=O)Nc2ccc(C)cc2)c(OC)c1	ZINC000409370988	560716820	/nfs/dbraw/zinc/71/68/20/560716820.db2.gz	BQLZWRCAXDRELL-WSDLNYQXSA-N	0	0	400.504	2.839	40	30		HFEBRN
CC(C)SC1=NSC2=NC(=O)C(=CC3=CO[C@@H]4C=CCC=C4C3=O)C(=N)N12	ZINC000200187834	560733120	/nfs/dbraw/zinc/73/31/20/560733120.db2.gz	WIMGYEDGXVLZCQ-PQKYTFFUSA-N	0	0	400.485	2.842	40	30		HFEBRN
C=CCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)N=C(SCCC)NN32)cc1	ZINC000588227138	560743418	/nfs/dbraw/zinc/74/34/18/560743418.db2.gz	OODWKSOEXQSROV-HXUWFJFHSA-N	0	0	406.511	2.538	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H]1CC(=O)N(c2ccc(OCC)cc2)C1	ZINC000006962965	560748774	/nfs/dbraw/zinc/74/87/74/560748774.db2.gz	KPBIKOZMLPFQCM-MRXNPFEDSA-N	0	0	407.470	2.993	40	30		HFEBRN
Cc1ccc(C(=O)CSC2=C(C(N)=O)[C@H](c3ccccc3)C(C#N)C(=O)N2)cc1	ZINC000102413772	560810839	/nfs/dbraw/zinc/81/08/39/560810839.db2.gz	GTWUPUKHMRYBNW-SJLPKXTDSA-N	0	0	405.479	2.661	40	30		HFEBRN
CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc([N+](=O)[O-])c1)S(C)(=O)=O	ZINC000222520335	568517305	/nfs/dbraw/zinc/51/73/05/568517305.db2.gz	CPFUIAPZWLOYLY-SFHVURJKSA-N	0	0	416.459	2.844	40	30		HFEBRN
COc1ccc(F)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1	ZINC000222620563	568765709	/nfs/dbraw/zinc/76/57/09/568765709.db2.gz	GUSKUMWSOFBSBO-UHFFFAOYSA-N	0	0	417.462	2.745	40	30		HFEBRN
CN(C)c1ncc(-c2ccc(C#N)cc2)c([C@H]2CCCN(C(=O)Cn3cccn3)C2)n1	ZINC000257211857	568779638	/nfs/dbraw/zinc/77/96/38/568779638.db2.gz	CATLBTOZJWETAF-IBGZPJMESA-N	0	0	415.501	2.684	40	30		HFEBRN
COc1ccc(C)cc1S(=O)(=O)N1CCC(C(=O)Nc2cccc(C#N)c2)CC1	ZINC000226081272	568785081	/nfs/dbraw/zinc/78/50/81/568785081.db2.gz	AFRNLHAOMXEYIS-UHFFFAOYSA-N	0	0	413.499	2.915	40	30		HFEBRN
O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cc3c(cc1Br)OCO3)[C@@H]1C=C[C@H]2CC1	ZINC000015162052	568818367	/nfs/dbraw/zinc/81/83/67/568818367.db2.gz	RUFGSPYMQCBMRA-WALVPQJSSA-N	0	0	403.232	2.709	40	30		HFEBRN
C=CCNC(=O)[C@]1(Cc2ccc(-c3cccnc3)cc2)CN(C(=O)C(C)C)CCO1	ZINC000072389194	568920406	/nfs/dbraw/zinc/92/04/06/568920406.db2.gz	SVEPKRPPMNAQGM-DEOSSOPVSA-N	0	0	407.514	2.847	40	30		HFEBRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C/[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000104125727	568968904	/nfs/dbraw/zinc/96/89/04/568968904.db2.gz	LVPCBECJXWCROK-AMFMGMPCSA-N	0	0	404.459	2.551	40	30		HFEBRN
CC(=O)Nc1ccc(C#CC2(NC(=O)c3cc(C)c(C)[nH]c3=O)CCCCC2)cn1	ZINC000012222952	568994317	/nfs/dbraw/zinc/99/43/17/568994317.db2.gz	VBJPLUWNNFHNEX-UHFFFAOYSA-N	0	0	406.486	2.830	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2ccc(-c3ccncc3)cc2)C1=O	ZINC000019015328	569017757	/nfs/dbraw/zinc/01/77/57/569017757.db2.gz	BMCLLHIRKWSTPX-DHIUTWEWSA-N	0	0	419.525	2.943	40	30		HFEBRN
CCOc1cc(C=NNc2nc(O)cs2)ccc1OC(=O)c1ccccc1OC	ZINC000006537641	569361884	/nfs/dbraw/zinc/36/18/84/569361884.db2.gz	IGWUVMUFRPCUTM-SRZZPIQSSA-N	0	0	413.455	2.866	40	30		HFEBRN
CCOC(=O)c1cc(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)ccc1Cl	ZINC000408600076	569385950	/nfs/dbraw/zinc/38/59/50/569385950.db2.gz	SYRKVEZZXUGDHY-UHFFFAOYSA-N	0	0	417.849	2.644	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cccc(C)c1)S(C)(=O)=O	ZINC000220131628	518941603	/nfs/dbraw/zinc/94/16/03/518941603.db2.gz	SMRNCKPWCZMUAP-INIZCTEOSA-N	0	0	415.515	2.704	40	30		HFEBRN
CC(C)CCn1c(N=NCc2ccc(Cl)cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306637	519700782	/nfs/dbraw/zinc/70/07/82/519700782.db2.gz	BWRPBFGLGFKBOR-SRZZPIQSSA-N	0	0	402.886	2.579	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1	ZINC000101312213	519861542	/nfs/dbraw/zinc/86/15/42/519861542.db2.gz	BTWYQMBYOICNAT-YXEAAEFPSA-N	0	0	417.350	2.851	40	30		HFEBRN
CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(OC)cc1O)[C@@H](O)C2	ZINC000035465740	519893804	/nfs/dbraw/zinc/89/38/04/519893804.db2.gz	MXJRGHQPKCPBAN-PGRDOPGGSA-N	0	0	402.443	2.969	40	30	biogenic,in-vitro	HFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1cccc(O)c1	ZINC000033834299	520211138	/nfs/dbraw/zinc/21/11/38/520211138.db2.gz	QAMQWUITDSRAEF-LWLIDHTLSA-N	0	0	413.470	2.958	40	30		HFEBRN
CC1=C(C(=O)OCCC#N)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCCC#N)=C(C)N1	ZINC000033689987	520821432	/nfs/dbraw/zinc/82/14/32/520821432.db2.gz	UTPXNFLURSEJBL-UHFFFAOYSA-N	0	0	424.413	2.743	40	30		HFEBRN
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(CC#N)cc2)cc1C	ZINC000226058026	521185219	/nfs/dbraw/zinc/18/52/19/521185219.db2.gz	GHTIOCFHZVTYRA-UHFFFAOYSA-N	0	0	401.488	2.719	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000032504027	523820614	/nfs/dbraw/zinc/82/06/14/523820614.db2.gz	RKZWEUWGSHBQRV-ABYNGDBDSA-N	0	0	400.953	2.983	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)c1	ZINC000032504716	524336997	/nfs/dbraw/zinc/33/69/97/524336997.db2.gz	VSJHDCJGOHITQZ-NJOYMBDGSA-N	0	0	414.552	2.835	40	30		HFEBRN
COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000032507692	524380744	/nfs/dbraw/zinc/38/07/44/524380744.db2.gz	IXXRMHJQYBFBOQ-LMCNMRDDSA-N	0	0	416.952	2.996	40	30		HFEBRN
Cc1c2c(cc3c1OCN([C@H]1CCS(=O)(=O)C1)C3)C(=O)/C(=C/c1ccccc1)O2	ZINC000095916634	525933225	/nfs/dbraw/zinc/93/32/25/525933225.db2.gz	LLEKYKZQSYSWRR-DUPIZPNJSA-N	0	0	411.479	2.950	40	30		HFEBRN
Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2Cl)cc1	ZINC000059358924	525965315	/nfs/dbraw/zinc/96/53/15/525965315.db2.gz	LKZKDMQHHOKQSI-KSEXSDGBSA-N	0	0	422.876	2.879	40	30		HFEBRN
Cn1c2ccccc2c(/C=N/NC(=S)NCCN2CCOCC2)c1-c1ccccc1	ZINC000021555221	527109804	/nfs/dbraw/zinc/10/98/04/527109804.db2.gz	DLSWWAQTWTUEDB-KOEQRZSOSA-N	0	0	421.570	2.976	40	30		HFEBRN
CC(=O)Nc1ccc(C(C)N=Nc2nc3nonc3nc2Nc2ccc(F)cc2)cc1	ZINC000408721168	557768952	/nfs/dbraw/zinc/76/89/52/557768952.db2.gz	LUIHQWFJOISCLE-KBKYJPHKSA-N	0	0	420.408	2.534	40	30		HFEBRN
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4cccc(O)c4)c(=O)n32)cc1	ZINC000408730081	557789671	/nfs/dbraw/zinc/78/96/71/557789671.db2.gz	MWQAMWBHNKCGNH-SRKIZSPNSA-N	0	0	420.490	2.538	40	30		HFEBRN
O=C(CSc1nnc(NN=Cc2ccc(O)cc2)[nH]1)Nc1ccc(F)cc1F	ZINC000020457366	558370468	/nfs/dbraw/zinc/37/04/68/558370468.db2.gz	CTLFMTMZUREMNB-DNTJNYDQSA-N	0	0	404.402	2.965	40	30		HFEBRN
C=CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(OC)c1	ZINC000013139008	558521731	/nfs/dbraw/zinc/52/17/31/558521731.db2.gz	YVFYVBLUEAEFIH-KRJGEVQMSA-N	0	0	408.483	2.999	40	30		HFEBRN
COc1cccc(/C=N/N2CCN(/N=C\c3cccc(OC)c3OC)CC2)c1OC	ZINC000017422754	558827504	/nfs/dbraw/zinc/82/75/04/558827504.db2.gz	PLYKDSCXBNJMKN-REPVBDINSA-N	0	0	412.490	2.707	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1cccc(N(C)S(C)(=O)=O)c1C	ZINC000222432577	558985616	/nfs/dbraw/zinc/98/56/16/558985616.db2.gz	VMFIGQNVRUDVBJ-UHFFFAOYSA-N	0	0	401.488	2.559	40	30		HFEBRN
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000100936938	559141954	/nfs/dbraw/zinc/14/19/54/559141954.db2.gz	JTPUPLUTVNQJAJ-RFJJIOGSSA-N	0	0	422.450	2.843	40	30		HFEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101306799	559145071	/nfs/dbraw/zinc/14/50/71/559145071.db2.gz	KHDJTHZFDMWGCW-QNVBTPIISA-N	0	0	416.524	2.539	40	30		HFEBRN
Cc1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101312336	559145699	/nfs/dbraw/zinc/14/56/99/559145699.db2.gz	MQNWKRUNPRBYPA-CQOSDQHZSA-N	0	0	400.525	2.839	40	30		HFEBRN
COc1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316382	559146017	/nfs/dbraw/zinc/14/60/17/559146017.db2.gz	PXBCYXZHSKNXFP-GCLSFWCWSA-N	0	0	402.925	2.606	40	30		HFEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319224	559146327	/nfs/dbraw/zinc/14/63/27/559146327.db2.gz	WSPKUMYEODQIFK-CQOSDQHZSA-N	0	0	421.588	2.853	40	30		HFEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c(C)c1	ZINC000101319225	559146334	/nfs/dbraw/zinc/14/63/34/559146334.db2.gz	WSPKUMYEODQIFK-JDGZLABWSA-N	0	0	421.588	2.853	40	30		HFEBRN
COC(=O)[C@@H]1[C@H](c2ccccc2)[C@H](C(=O)OC)C(N=Nc2ccccc2)C[C@]1(C)O	ZINC000106258976	559163553	/nfs/dbraw/zinc/16/35/53/559163553.db2.gz	FNQSYUISCOHNER-FYJONJCLSA-N	0	0	410.470	2.971	40	30		HFEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@]1(O)CC[C@@H]2C1=COC(=O)C1	ZINC000118917623	559205682	/nfs/dbraw/zinc/20/56/82/559205682.db2.gz	SLLODQQGCJRULY-JQUFRPTESA-N	0	0	419.518	2.507	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000118929385	559206316	/nfs/dbraw/zinc/20/63/16/559206316.db2.gz	TYDJTKYPRTVNEB-ONRXPHHFSA-N	0	0	416.514	2.807	40	30		HFEBRN
COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@H]12	ZINC000072320280	560078070	/nfs/dbraw/zinc/07/80/70/560078070.db2.gz	ROWKODQLOIEBHL-SSQPMERFSA-N	0	0	416.470	2.686	40	30	biogenic,in-vitro	HFEBRN
COc1ccc(S(=O)(=O)N(Cc2ccccc2)[C@@H](CC(C)C)C(=O)NO)cc1	ZINC000010450282	560211338	/nfs/dbraw/zinc/21/13/38/560211338.db2.gz	VKUYLANQOAKALN-IBGZPJMESA-N	0	0	406.504	2.806	40	30	in-vitro	HFEBRN
C=CCOC(=O)C1=C(C)NC(=O)N[C@H]1c1cc(OC)c(Br)cc1OC	ZINC000004696886	560610876	/nfs/dbraw/zinc/61/08/76/560610876.db2.gz	WMKCQHKCHRCFQT-HNNXBMFYSA-N	0	0	411.252	2.823	40	30		HFEBRN
CCC1N=NC(=S)N1N=Cc1cc(OC)c(OC)cc1I	ZINC000408861252	560648034	/nfs/dbraw/zinc/64/80/34/560648034.db2.gz	AYYDKPUQHQSIEG-VIZOYTHASA-N	0	0	418.260	2.633	40	30		HFEBRN
O=S(=O)(N/N=C/c1ccc(OS(=O)(=O)c2ccccc2)cc1)c1ccccc1	ZINC000408897540	560651551	/nfs/dbraw/zinc/65/15/51/560651551.db2.gz	XSNSEMUEUYKDNB-HMMYKYKNSA-N	0	0	416.480	2.767	40	30		HFEBRN
C=CCN1C(=O)/C(=C/c2ccc(-c3ccc(C(=O)OC)cc3C)o2)C(=O)NC1=S	ZINC000408902558	560652170	/nfs/dbraw/zinc/65/21/70/560652170.db2.gz	JXDRCOPCKZFFOS-LFIBNONCSA-N	0	0	410.451	2.854	40	30		HFEBRN
C#CCOc1c(Cl)cc(/C=C2\SC(=O)N(CC(=O)NCCC)C2=O)cc1OC	ZINC000409215801	560697105	/nfs/dbraw/zinc/69/71/05/560697105.db2.gz	FLLAWKBYQJGDOB-GDNBJRDFSA-N	0	0	422.890	2.923	40	30		HFEBRN
CCOC(=O)Cn1c(C)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc21	ZINC000409343653	560711900	/nfs/dbraw/zinc/71/19/00/560711900.db2.gz	IKEYLNKIOCUZTD-UHFFFAOYSA-N	0	0	404.426	2.811	40	30		HFEBRN
CC(C)SC1=NSC2=NC(=O)C(=CC3=CO[C@H]4C=CCC=C4C3=O)C(=N)N12	ZINC000200187864	560733108	/nfs/dbraw/zinc/73/31/08/560733108.db2.gz	WIMGYEDGXVLZCQ-UDWHVFCZSA-N	0	0	400.485	2.842	40	30		HFEBRN
Cc1ccc(S(=O)(=O)/N=C2/NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)cc1	ZINC000013633033	560825840	/nfs/dbraw/zinc/82/58/40/560825840.db2.gz	SBJGJDKDCCCYDT-SXGWCWSVSA-N	0	0	402.453	2.673	40	30		HFEBRN
C=CCN1CCN([C@H](c2nnnn2CCC(C)C)c2cc(OC)ccc2OC)CC1	ZINC000019446977	560873030	/nfs/dbraw/zinc/87/30/30/560873030.db2.gz	AGHPXRNNSXATGH-NRFANRHFSA-N	0	0	414.554	2.629	40	30		HFEBRN
C=CCN1CCN([C@@H](c2nnnn2C2CCCC2)c2ccc(OC)c(OC)c2)CC1	ZINC000019559937	560874086	/nfs/dbraw/zinc/87/40/86/560874086.db2.gz	IIDKSIBGFKSTBJ-OAQYLSRUSA-N	0	0	412.538	2.698	40	30		HFEBRN
CN(C)c1ccc(/C=N/NC(=N)S[C@@H]2CC(=O)N(Cc3ccccc3)C2=O)cc1	ZINC000003013157	560886292	/nfs/dbraw/zinc/88/62/92/560886292.db2.gz	MQUHVPPOJMAQDN-ZMPUUUETSA-N	0	0	409.515	2.672	40	30		HFEBRN
COc1cccc(N(CCCC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1	ZINC000222590227	568519564	/nfs/dbraw/zinc/51/95/64/568519564.db2.gz	WBGVTOVMVJVPTE-UHFFFAOYSA-N	0	0	401.488	2.946	40	30		HFEBRN
CS(=O)(=O)N(CC(=O)Nc1ccc(C2(C#N)CC2)cc1)Cc1ccc(F)cc1	ZINC000226062692	568692678	/nfs/dbraw/zinc/69/26/78/568692678.db2.gz	JFYHSJFWPPVIIR-UHFFFAOYSA-N	0	0	401.463	2.781	40	30		HFEBRN
CCNC(=S)N/N=C/c1cc(Cl)c(OCC(=O)OCC)c(Br)c1	ZINC000033797345	568698318	/nfs/dbraw/zinc/69/83/18/568698318.db2.gz	KIOHEBWULWWASH-CNHKJKLMSA-N	0	0	422.732	2.862	40	30		HFEBRN
CSc1ccc(CN=Nc2nc(N3CCCCC3)nc(N3CCOCC3)n2)cc1	ZINC000059514528	568709010	/nfs/dbraw/zinc/70/90/10/568709010.db2.gz	XPFUGZGFAVYEBL-RCCKNPSSSA-N	0	0	413.551	2.866	40	30		HFEBRN
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2)c2c(=O)[nH]c(C)nc2O1	ZINC000066088285	568940684	/nfs/dbraw/zinc/94/06/84/568940684.db2.gz	DIRQIASBGCTJAH-MRXNPFEDSA-N	0	0	402.406	2.913	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1cccc(F)c1)S(C)(=O)=O	ZINC000220474916	568942280	/nfs/dbraw/zinc/94/22/80/568942280.db2.gz	AOHQCOFLVMTRBC-CQSZACIVSA-N	0	0	419.478	2.535	40	30		HFEBRN
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H](C#N)N2C=Cc4ccccc4[C@H]32)cc1	ZINC000101358774	568968847	/nfs/dbraw/zinc/96/88/47/568968847.db2.gz	AGXHHOGQOGPILH-XRXFAXGQSA-N	0	0	413.433	2.902	40	30		HFEBRN
C#CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccccn2)C1	ZINC000019014204	569017620	/nfs/dbraw/zinc/01/76/20/569017620.db2.gz	MMKXJEGCWICBNF-SANMLTNESA-N	0	0	424.504	2.968	40	30		HFEBRN
N#Cc1cc2cc3c(cc2nc1NCCNC(=S)NCCc1ccccc1)OCO3	ZINC000035292187	569025485	/nfs/dbraw/zinc/02/54/85/569025485.db2.gz	IBRPAZJQQUBUNM-UHFFFAOYSA-N	0	0	419.510	2.954	40	30		HFEBRN
N#Cc1cc2cc3c(cc2nc1NCCCNS(=O)(=O)c1ccccc1)OCO3	ZINC000035311913	569030876	/nfs/dbraw/zinc/03/08/76/569030876.db2.gz	ORNAGYKKGAVPCX-UHFFFAOYSA-N	0	0	410.455	2.616	40	30		HFEBRN
C=CCc1cc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc(OC)c1O	ZINC000105475488	569352624	/nfs/dbraw/zinc/35/26/24/569352624.db2.gz	GEFJMVKDLDMMAP-DHDCSXOGSA-N	0	0	412.398	2.602	40	30		HFEBRN
C=CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1OC	ZINC000107852482	569353055	/nfs/dbraw/zinc/35/30/55/569353055.db2.gz	FCAMEYYIESGIKK-GDNBJRDFSA-N	0	0	412.398	2.733	40	30		HFEBRN
CCC(=O)O[C@]1(C(=O)CO)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000065742798	569393353	/nfs/dbraw/zinc/39/33/53/569393353.db2.gz	JZUOTTDVXIVTTR-RPPPWEFESA-N	0	0	418.530	2.743	40	30	in-vitro	HFEBRN
Cc1cc(Nc2ncc(C#N)s2)ncc1C[C@@H]1COCCN(C(=O)N(C)C)C1	ZINC000257247543	569397812	/nfs/dbraw/zinc/39/78/12/569397812.db2.gz	IZLFOJFCGHDDAK-AWEZNQCLSA-N	0	0	400.508	2.634	40	30		HFEBRN
N#Cc1cccc(Nc2cc(-c3cccc(OC(F)(F)F)c3)nc(NCCO)n2)c1	ZINC000328977354	569423042	/nfs/dbraw/zinc/42/30/42/569423042.db2.gz	FTKTXVGIXMZHNI-UHFFFAOYSA-N	0	0	415.375	2.905	40	30		HFEBRN
C=CCN1C[C@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccc(C)nc4)o3)CC2)CC1=O	ZINC000100155904	518872038	/nfs/dbraw/zinc/87/20/38/518872038.db2.gz	NUQRGBSHSYLWGB-ZIFCJYIRSA-N	0	0	423.517	2.865	40	30		HFEBRN
CC(C)CN1C(=O)CO[C@H](c2ccc(NC(=O)c3ccc(C#N)cc3)cc2)[C@H]1CO	ZINC000072321131	519719405	/nfs/dbraw/zinc/71/94/05/519719405.db2.gz	JFCCLFIXNQCSOX-IFMALSPDSA-N	0	0	407.470	2.727	40	30	biogenic,in-vitro	HFEBRN
CC(C)Oc1ccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1	ZINC000022387429	519780342	/nfs/dbraw/zinc/78/03/42/519780342.db2.gz	QNZXDMGLZOMSGC-UHFFFAOYSA-N	0	0	401.488	2.945	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	ZINC000032634481	519861611	/nfs/dbraw/zinc/86/16/11/519861611.db2.gz	KPAOSJNCWUQYED-JFYLHOEJSA-N	0	0	402.925	2.750	40	30		HFEBRN
CCCC1=CC2=C(CO1)C(=O)[C@@](C)(OC(=O)c1c(C)cc(OC)cc1O)[C@@H](O)C2	ZINC000035465737	519893963	/nfs/dbraw/zinc/89/39/63/519893963.db2.gz	MXJRGHQPKCPBAN-AVRDEDQJSA-N	0	0	402.443	2.969	40	30	biogenic,in-vitro	HFEBRN
CCC(=O)/N=C1\S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(Br)c(C)c1	ZINC000016741033	521069894	/nfs/dbraw/zinc/06/98/94/521069894.db2.gz	AKQFUYRMSNFJRT-OJVXUPTESA-N	0	0	417.350	2.769	40	30		HFEBRN
CCOc1cccc([C@@H]2c3c(=O)[nH]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)c1	ZINC000020673858	521419034	/nfs/dbraw/zinc/41/90/34/521419034.db2.gz	GYLHBFMFDUBNJM-SFHVURJKSA-N	0	0	422.485	2.570	40	30		HFEBRN
COC(=O)CSc1nc2n(n1)[C@@H](c1ccc(OC)cc1)C1C(=O)C[C@H](C)CC1=N2	ZINC000022608613	523247065	/nfs/dbraw/zinc/24/70/65/523247065.db2.gz	YQDZRLSEFYSWOW-ZMZPIMSZSA-N	0	0	414.487	2.820	40	30		HFEBRN
COc1ccc(/C=N/N2CCN(/N=C/c3ccc(OC)c(OC)c3)CC2)cc1OC	ZINC000001700690	523440291	/nfs/dbraw/zinc/44/02/91/523440291.db2.gz	FWAKOWKZXOFNHS-DFEHQXHXSA-N	0	0	412.490	2.707	40	30		HFEBRN
CCc1ccc([C@H]2c3c(=O)[nH]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000020673830	524056654	/nfs/dbraw/zinc/05/66/54/524056654.db2.gz	DARVPFSRMOWTLG-GOSISDBHSA-N	0	0	406.486	2.733	40	30		HFEBRN
Cc1ccc(C)c(Cn2c(N=NCc3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1	ZINC000012559297	524112651	/nfs/dbraw/zinc/11/26/51/524112651.db2.gz	NWADCEBDCFTLLN-ZMOGYAJESA-N	0	0	416.485	2.545	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2Cc2ccccc2)cc1	ZINC000032504721	524242976	/nfs/dbraw/zinc/24/29/76/524242976.db2.gz	KWDDQKAUXPGSGY-NJOYMBDGSA-N	0	0	414.552	2.835	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)c1	ZINC000032504652	524335409	/nfs/dbraw/zinc/33/54/09/524335409.db2.gz	IDSNFQWHIPDLMI-UGJKGHESSA-N	0	0	418.515	2.978	40	30		HFEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101318635	524383069	/nfs/dbraw/zinc/38/30/69/524383069.db2.gz	XEWMXWBCFDRJSC-ZYGCFWSJSA-N	0	0	416.524	2.539	40	30		HFEBRN
C[C@]12CC(=O)[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@@]21OCO[C@@]12COCO2	ZINC000077273599	525341371	/nfs/dbraw/zinc/34/13/71/525341371.db2.gz	NRHJKQBNXBOJBW-MWJPOEIKSA-N	0	0	400.471	2.917	40	30	in-vitro	HFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(F)cc1)c1ccccc1	ZINC000032507303	527661023	/nfs/dbraw/zinc/66/10/23/527661023.db2.gz	CFVBDASXBSZZRB-JROKQLJMSA-N	0	0	404.488	2.737	40	30		HFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1)c1ccccc1	ZINC000032507304	527661090	/nfs/dbraw/zinc/66/10/90/527661090.db2.gz	CFVBDASXBSZZRB-OOADYSHXSA-N	0	0	404.488	2.737	40	30		HFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)c1ccccc1	ZINC000032634777	527661953	/nfs/dbraw/zinc/66/19/53/527661953.db2.gz	AEXCZVSWPDVSJB-SPVSLQEXSA-N	0	0	408.451	2.880	40	30		HFEBRN
O=C1C(Br)=C(Br)C(=O)C1(Br)Br	ZINC000001610548	557276093	/nfs/dbraw/zinc/27/60/93/557276093.db2.gz	JVROKIVKBQCTIW-UHFFFAOYSA-N	0	0	411.669	2.626	40	30		HFEBRN
COC1=C(NCCc2ccccc2)C(=O)C(OC)=C(NCCc2ccccc2)C1=O	ZINC000001680320	557280106	/nfs/dbraw/zinc/28/01/06/557280106.db2.gz	PYMPIXZLVMZDKO-UHFFFAOYSA-N	0	0	406.482	2.519	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000001760659	557285320	/nfs/dbraw/zinc/28/53/20/557285320.db2.gz	YQRNSFDWVLAWQX-ISAYWRDVSA-N	0	0	420.477	2.509	40	30		HFEBRN
C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1Cl	ZINC000408564806	557472336	/nfs/dbraw/zinc/47/23/36/557472336.db2.gz	FVWMZLIUESSCQY-JBYOLUDKSA-N	0	0	411.845	2.874	40	30		HFEBRN
C=CCNC(=O)CN(Cc1ccccc1)S(=O)(=O)c1cc(Cl)ccc1OC	ZINC000408618098	557534956	/nfs/dbraw/zinc/53/49/56/557534956.db2.gz	CPZLVGLIOVQKHD-UHFFFAOYSA-N	0	0	408.907	2.842	40	30		HFEBRN
COc1cc(CN=Nc2ccc([N+](=O)[O-])cn2)cc(I)c1O	ZINC000408751209	557812569	/nfs/dbraw/zinc/81/25/69/557812569.db2.gz	XSYMNHQESXFAJT-SOFYXZRVSA-N	0	0	414.159	2.755	40	30		HFEBRN
CCOC(=O)C1=NN(c2ccc(C)cc2)C(=NNc2ccc3c(c2)OCCO3)C1=O	ZINC000100844313	558799317	/nfs/dbraw/zinc/79/93/17/558799317.db2.gz	IUCYKDHJNQEZKT-BSYVCWPDSA-N	0	0	408.414	2.500	40	30		HFEBRN
Cc1ccc(CSC[C@@H](NC(=O)OC(C)(C)C)C(=O)ON2C(=O)CCC2=O)cc1	ZINC000071788041	558809303	/nfs/dbraw/zinc/80/93/03/558809303.db2.gz	JMTFQOBMHSNDOP-OAHLLOKOSA-N	0	0	422.503	2.729	40	30		HFEBRN
CC(=O)c1ccc(NC(=O)C(=CC(=O)C=Cc2ccccc2)NNC(N)=S)cc1	ZINC000017216024	558825965	/nfs/dbraw/zinc/82/59/65/558825965.db2.gz	VAXAVVZQELEXOO-WNJKSNJESA-N	0	0	408.483	2.690	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(C)c(N(C)S(C)(=O)=O)c1	ZINC000222453551	558890182	/nfs/dbraw/zinc/89/01/82/558890182.db2.gz	XIQRCRAIGCGVMW-UHFFFAOYSA-N	0	0	401.488	2.559	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)s1	ZINC000223200133	559102123	/nfs/dbraw/zinc/10/21/23/559102123.db2.gz	RQGOPUKSNLVLQZ-GFCCVEGCSA-N	0	0	412.562	2.918	40	30		HFEBRN
C=CCNC(=O)c1cc(OC)c(OC)cc1N(C)S(=O)(=O)c1ccc(C)cc1	ZINC000223391657	559120878	/nfs/dbraw/zinc/12/08/78/559120878.db2.gz	CWEDFIQQKWXPRW-UHFFFAOYSA-N	0	0	404.488	2.753	40	30		HFEBRN
C=CCO/N=C(\CCCCCC(=O)OC)[C@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O	ZINC000101271700	559144350	/nfs/dbraw/zinc/14/43/50/559144350.db2.gz	KRXZKBHXJURBMY-UFLIMNOESA-N	0	0	409.479	2.642	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	ZINC000101300313	559144478	/nfs/dbraw/zinc/14/44/78/559144478.db2.gz	JPLHRNTYXKCMOO-JROKQLJMSA-N	0	0	404.488	2.670	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1	ZINC000101300318	559144481	/nfs/dbraw/zinc/14/44/81/559144481.db2.gz	JPLHRNTYXKCMOO-OOADYSHXSA-N	0	0	404.488	2.670	40	30		HFEBRN
Cc1ccc(CN2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301641	559144668	/nfs/dbraw/zinc/14/46/68/559144668.db2.gz	KZBUOBVAZPLXRD-QSDHIIRHSA-N	0	0	414.552	2.835	40	30		HFEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1F	ZINC000101306046	559144955	/nfs/dbraw/zinc/14/49/55/559144955.db2.gz	LDLHRFMOSXOOPC-GFGLJSBJSA-N	0	0	420.487	2.506	40	30		HFEBRN
Cc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101305744	559144978	/nfs/dbraw/zinc/14/49/78/559144978.db2.gz	ZADKYXICIOWJKQ-LNQCCUSDSA-N	0	0	418.515	2.978	40	30		HFEBRN
CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	ZINC000101311076	559145493	/nfs/dbraw/zinc/14/54/93/559145493.db2.gz	LSWLKMNOQROKNJ-OSAPSKFASA-N	0	0	412.842	2.980	40	30		HFEBRN
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OCc2ccccc2)cc1	ZINC000101317613	559146197	/nfs/dbraw/zinc/14/61/97/559146197.db2.gz	KILDNONXOQANBS-ITLNLKMJSA-N	0	0	416.524	2.887	40	30		HFEBRN
CCOc1cc(/C=N/NC(=S)N/N=C\c2ccc(O)c(OCC)c2)ccc1O	ZINC000104372766	559160613	/nfs/dbraw/zinc/16/06/13/559160613.db2.gz	QSOKKSJVYIWIOP-WELBJSHPSA-N	0	0	402.476	2.727	40	30		HFEBRN
CC(=O)Nc1ccc(N2C(=O)C[C@H](SC(=NC#N)Nc3ccccc3)C2=O)cc1	ZINC000113480595	559180944	/nfs/dbraw/zinc/18/09/44/559180944.db2.gz	UPKGOMZYADSVFI-KRWDZBQOSA-N	0	0	407.455	2.959	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3[C@@H](C)CC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000118934928	559206578	/nfs/dbraw/zinc/20/65/78/559206578.db2.gz	ZWFSSTRQQHGWAU-LGLNQOIUSA-N	0	0	418.530	2.598	40	30		HFEBRN
CNc1ccc2c(cc1=O)[C@@H](NC(C)=O)CCc1c(C#N)c(OC)c(OC)c(OC)c1-2	ZINC000005431519	560587026	/nfs/dbraw/zinc/58/70/26/560587026.db2.gz	ISDIIGROWQSLBV-KRWDZBQOSA-N	0	0	423.469	2.776	40	30		HFEBRN
COC(=O)C1=C(C)NC2=C(C(=O)c3ccccc32)[C@@H]1c1ccc(N2CCOCC2)o1	ZINC000408788128	560641842	/nfs/dbraw/zinc/64/18/42/560641842.db2.gz	BFLRPQQLBJLCMG-LJQANCHMSA-N	0	0	406.438	2.858	40	30		HFEBRN
COc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCC(N)=O	ZINC000408884480	560649726	/nfs/dbraw/zinc/64/97/26/560649726.db2.gz	UGUTXWSTAMVTOL-SXGWCWSVSA-N	0	0	401.419	2.590	40	30		HFEBRN
CN1C(=O)/C(=C/c2ccc(OCC(N)=O)cc2)SC1=Nc1ccc2c(c1)OCO2	ZINC000408964287	560658922	/nfs/dbraw/zinc/65/89/22/560658922.db2.gz	QNRJHVKCKBLGKW-SQJGXBMISA-N	0	0	411.439	2.513	40	30		HFEBRN
O=[N+]([O-])c1ccc(N2CCOCC2)c(C=[NH+][N-]c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1	ZINC000408995152	560662515	/nfs/dbraw/zinc/66/25/15/560662515.db2.gz	AEEYDCPZSRLMNB-WOJGMQOQSA-N	0	0	416.350	2.694	40	30		HFEBRN
CCCOc1c(I)cc(/C=N/NC(N)=S)cc1OCC	ZINC000409071698	560673391	/nfs/dbraw/zinc/67/33/91/560673391.db2.gz	PAWQRSMXVDIRAK-LZYBPNLTSA-N	0	0	407.277	2.646	40	30		HFEBRN
C#CCOc1c(Br)cc(/C=C2\NC(=S)N(CCC)C2=O)cc1OC	ZINC000409079974	560673799	/nfs/dbraw/zinc/67/37/99/560673799.db2.gz	HEKOIVWGPZOWBB-LCYFTJDESA-N	0	0	409.305	2.937	40	30		HFEBRN
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@H](C)C(=O)OC)C2=O)cc1OC	ZINC000409106296	560678498	/nfs/dbraw/zinc/67/84/98/560678498.db2.gz	RDIFKJLHOUJZCV-GMROUXNLSA-N	0	0	409.847	2.958	40	30		HFEBRN
C=CCN1C(=O)N/C(=C/c2cc(Cl)cc(I)c2O)C1=O	ZINC000409125575	560681013	/nfs/dbraw/zinc/68/10/13/560681013.db2.gz	BEFAHHWAIYJRIB-BJMVGYQFSA-N	0	0	404.591	2.729	40	30		HFEBRN
C=CCN1C(=O)N/C(=C/c2cc(Cl)c(OCC(=O)OCC)c(OCC)c2)C1=O	ZINC000409149058	560683881	/nfs/dbraw/zinc/68/38/81/560683881.db2.gz	WPECVBVPRPDNRV-NTEUORMPSA-N	0	0	408.838	2.759	40	30		HFEBRN
CCOC(=O)COc1cc(CN=Nc2nc(C)cc(COC)c2C#N)ccc1OC	ZINC000409210285	560694697	/nfs/dbraw/zinc/69/46/97/560694697.db2.gz	JTAHAIIYMJJWMW-KSEXSDGBSA-N	0	0	412.446	2.805	40	30		HFEBRN
CCN(CC)C(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	ZINC000409214706	560696621	/nfs/dbraw/zinc/69/66/21/560696621.db2.gz	XUMCOBMKBUHBCQ-WJDWOHSUSA-N	0	0	403.460	2.502	40	30		HFEBRN
C=CCN1CCN([C@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(F)cc2)CC1	ZINC000019556049	560874096	/nfs/dbraw/zinc/87/40/96/560874096.db2.gz	AZPTWGBEKLAHHP-QFIPXVFZSA-N	0	0	422.508	2.762	40	30		HFEBRN
N#C[C@@H](c1ccc2c(c1)OCO2)N1CCN([C@@H](C#N)c2ccc3c(c2)OCO3)CC1	ZINC000019973733	560877857	/nfs/dbraw/zinc/87/78/57/560877857.db2.gz	MEILBWOCFJHMSA-ROUUACIJSA-N	0	0	404.426	2.591	40	30		HFEBRN
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@H](C(=O)OC)[C@H](C)C3)cc(Cl)c1O	ZINC000004435031	560896439	/nfs/dbraw/zinc/89/64/39/560896439.db2.gz	ROCPNBZZAAHRMU-ZYSBLVPFSA-N	0	0	407.850	2.700	40	30		HFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@H]2c1cccc(O)c1	ZINC000004786622	568420625	/nfs/dbraw/zinc/42/06/25/568420625.db2.gz	YPPCRLBAFFEXIQ-QHLBDZCJSA-N	0	0	413.470	2.957	40	30		HFEBRN
COc1ccc(N(CCCC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1	ZINC000222600940	568520092	/nfs/dbraw/zinc/52/00/92/568520092.db2.gz	LAKFLWJORKYQDA-UHFFFAOYSA-N	0	0	401.488	2.946	40	30		HFEBRN
COC(=O)C1=C(C)NC(=Cc2ccc(OCC(=O)Nc3ccc(C)cc3)cc2)C1=O	ZINC000058882573	568700895	/nfs/dbraw/zinc/70/08/95/568700895.db2.gz	JTVYTBSXFJCVGO-UNOMPAQXSA-N	0	0	406.438	2.973	40	30		HFEBRN
Cc1nnc(N2CCN(CC#N)CC2)c2ccc(C(=O)NCc3ccccc3)cc12	ZINC000306127227	568889910	/nfs/dbraw/zinc/88/99/10/568889910.db2.gz	FSFOOCOGWFVBTJ-UHFFFAOYSA-N	0	0	400.486	2.514	40	30		HFEBRN
COC(=O)C1=C(C(=O)c2ccccc2)[C@H](c2ccccc2)c2c(=O)[nH]c(C)nc2O1	ZINC000066088284	568940667	/nfs/dbraw/zinc/94/06/67/568940667.db2.gz	DIRQIASBGCTJAH-INIZCTEOSA-N	0	0	402.406	2.913	40	30		HFEBRN
C=CCOc1ccc(NC(=O)[C@@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1	ZINC000220413338	568941885	/nfs/dbraw/zinc/94/18/85/568941885.db2.gz	ARMSKXJXGZRKCW-CQSZACIVSA-N	0	0	419.459	2.953	40	30		HFEBRN
C=CCOc1ccc(/C=c2/sc3n(c2=O)CN(c2ccc(C)cc2)CN=3)cc1OC	ZINC000005587908	568965554	/nfs/dbraw/zinc/96/55/54/568965554.db2.gz	XHKOKOCSOUZSKY-FYJGNVAPSA-N	0	0	421.522	2.675	40	30		HFEBRN
C=CCc1cc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)ccc1OC	ZINC000010289115	568988379	/nfs/dbraw/zinc/98/83/79/568988379.db2.gz	XADUURLGWYMDGV-UHFFFAOYSA-N	0	0	414.527	2.879	40	30		HFEBRN
C=CCOc1ccc(C(=O)N2CCC(c3nnsc3S(C)(=O)=O)CC2)cc1	ZINC000012121421	568993897	/nfs/dbraw/zinc/99/38/97/568993897.db2.gz	ISRPWBXLTBYVRF-UHFFFAOYSA-N	0	0	407.517	2.526	40	30		HFEBRN
C=CCOc1ccccc1CN1CCc2c(nc(N3C[C@@H](C)O[C@H](C)C3)[nH]c2=O)C1	ZINC000019497611	569017882	/nfs/dbraw/zinc/01/78/82/569017882.db2.gz	OALNIHBRNXDDHA-IAGOWNOFSA-N	0	0	410.518	2.919	40	30		HFEBRN
COc1ccc(C(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1OC	ZINC000035311326	569030810	/nfs/dbraw/zinc/03/08/10/569030810.db2.gz	GVVXWCSKWVELAK-UHFFFAOYSA-N	0	0	420.425	2.694	40	30		HFEBRN
CC(=O)N[C@@H]1CCCC[C@@]12CN(Cc1ccc(C#N)cc1Br)CCO2	ZINC000306129730	569386111	/nfs/dbraw/zinc/38/61/11/569386111.db2.gz	ILDPWBIOEINSFG-RTBURBONSA-N	0	0	406.324	2.970	40	30		HFEBRN
Cc1cc(Nc2ncc(C#N)s2)ncc1C[C@H]1COCCN(C(=O)N(C)C)C1	ZINC000257247544	569397860	/nfs/dbraw/zinc/39/78/60/569397860.db2.gz	IZLFOJFCGHDDAK-CQSZACIVSA-N	0	0	400.508	2.634	40	30		HFEBRN
CN(C)C=C(C(=N)NN=c1[nH]c2ccccc2s1)S(=O)(=O)c1ccccc1	ZINC000017082258	571310449	/nfs/dbraw/zinc/31/04/49/571310449.db2.gz	QJSBDOGCIMQVCA-FOWTUZBSSA-N	0	0	401.517	2.857	40	30		HFEBRN
COc1cc(=O)oc(/C(C)=C/[C@](C)(O)[C@H](O)/C(C)=C/[C@]2(C)O[C@H](C)[C@]3(C)O[C@@H]32)c1C	ZINC000252515234	291222937	/nfs/dbraw/zinc/22/29/37/291222937.db2.gz	HYVHGKDHDRBYPY-JBSGSTJDSA-N	0	0	420.502	2.753	40	30	biogenic,in-vitro	HFEBRN
N/N=C1\C(=O)N(c2ccc(Cl)cc2Cl)C(=O)C(=O)[C@H]1c1nc2ccccc2o1	ZINC000008655868	132331892	/nfs/dbraw/zinc/33/18/92/132331892.db2.gz	MCQVCSPRKTXCTO-HYGVVEGASA-N	0	0	417.208	2.675	40	30		HFEBRN
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000101303988	518550562	/nfs/dbraw/zinc/55/05/62/518550562.db2.gz	CLVYOOQNJPVULR-MHXCMXBESA-N	0	0	400.953	2.983	40	30		HFEBRN
C=CCNC(=O)COc1ccc(N(Cc2ccccc2Cl)S(C)(=O)=O)cc1	ZINC000022232943	518896323	/nfs/dbraw/zinc/89/63/23/518896323.db2.gz	RSPFUOFBXBIRAQ-UHFFFAOYSA-N	0	0	408.907	2.987	40	30		HFEBRN
C=CCNC(=O)COc1ccc(N(Cc2ccc(Cl)cc2)S(C)(=O)=O)cc1	ZINC000022232009	518896779	/nfs/dbraw/zinc/89/67/79/518896779.db2.gz	CBZJGVGEEMPLPP-UHFFFAOYSA-N	0	0	408.907	2.987	40	30		HFEBRN
C=CCO/N=C(\CCCCCC(=O)OC)[C@@H]1C(=O)CC(C)(C)[C@@H](C(=O)OC)C1=O	ZINC000101271702	518967557	/nfs/dbraw/zinc/96/75/57/518967557.db2.gz	KRXZKBHXJURBMY-BNKSZWPGSA-N	0	0	409.479	2.642	40	30		HFEBRN
CCOc1cccc([C@H]2c3c(=O)[nH]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)c1	ZINC000020673856	521426233	/nfs/dbraw/zinc/42/62/33/521426233.db2.gz	GYLHBFMFDUBNJM-GOSISDBHSA-N	0	0	422.485	2.570	40	30		HFEBRN
CCC(CC)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1CCc1ccc(OC)cc1	ZINC000101302870	521481597	/nfs/dbraw/zinc/48/15/97/521481597.db2.gz	OHCPHPSIMRFATG-XJUSPUEMSA-N	0	0	424.588	2.771	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	ZINC000036638751	523822145	/nfs/dbraw/zinc/82/21/45/523822145.db2.gz	DSHWCQRIJHALJA-OWVIYAJESA-N	0	0	416.952	2.996	40	30		HFEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)C(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000101307249	524216551	/nfs/dbraw/zinc/21/65/51/524216551.db2.gz	SHSILPJOEKIVPE-YHRORPSNSA-N	0	0	416.952	2.996	40	30		HFEBRN
COc1ccc(N2/C(=N\C(=O)CC(C)C)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000032507691	524380629	/nfs/dbraw/zinc/38/06/29/524380629.db2.gz	IXXRMHJQYBFBOQ-GJSVEYNCSA-N	0	0	416.952	2.996	40	30		HFEBRN
Cc1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101312331	524531426	/nfs/dbraw/zinc/53/14/26/524531426.db2.gz	MQNWKRUNPRBYPA-ZYGCFWSJSA-N	0	0	400.525	2.839	40	30		HFEBRN
COc1ccc([C@H]2NC3=C(CCCC3)[C@]3(C#N)C(OC)(OC)NC(=N)[C@@]23C#N)cc1	ZINC000013714806	525430368	/nfs/dbraw/zinc/43/03/68/525430368.db2.gz	PVFLXJZGNAAWOH-NRSPTQNISA-N	0	0	407.474	2.505	40	30		HFEBRN
N#CC1=C([O-])NC(N2CCc3ccccc3C2)=NC12CC[NH+](Cc1ccccc1)CC2	ZINC000020636424	526511053	/nfs/dbraw/zinc/51/10/53/526511053.db2.gz	RLXBCLQCKCPOON-QFIPXVFZSA-N	0	0	413.525	2.705	40	30		HFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F)c1ccccc1	ZINC000032634779	527661295	/nfs/dbraw/zinc/66/12/95/527661295.db2.gz	AEXCZVSWPDVSJB-WQYFOXNASA-N	0	0	408.451	2.880	40	30		HFEBRN
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@H](c2cccc([N+](=O)[O-])c2)N2NN=NC2=N1	ZINC000035147396	557451821	/nfs/dbraw/zinc/45/18/21/557451821.db2.gz	UQAQLAQBPCEFLU-KRWDZBQOSA-N	0	0	420.385	2.811	40	30		HFEBRN
C=CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC	ZINC000408565299	557463360	/nfs/dbraw/zinc/46/33/60/557463360.db2.gz	JLFHIBPJUGTFJG-GJULWVSJSA-N	0	0	409.442	2.782	40	30		HFEBRN
COc1ccc2c(c1)CC[C@@H](OS(=O)(=O)C[C@@]13CC[C@@H](CC1=O)C3(C)C)C2=O	ZINC000005757348	557673170	/nfs/dbraw/zinc/67/31/70/557673170.db2.gz	AAOLLBKWRGWTEW-OXTHUFEASA-N	0	0	406.500	2.935	40	30		HFEBRN
O=S(=O)(c1ccc(NC(=S)N/N=C/c2ccccc2O)cc1)N1CCCCC1	ZINC000006513725	557706095	/nfs/dbraw/zinc/70/60/95/557706095.db2.gz	HBJIKGJHUYWZDP-XSFVSMFZSA-N	0	0	418.544	2.887	40	30		HFEBRN
Cc1cccc(N=C2S[C@H](C)CN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1	ZINC000023078557	558533618	/nfs/dbraw/zinc/53/36/18/558533618.db2.gz	MPDGIYKQTKPRNI-HFGXJBEUSA-N	0	0	400.504	2.811	40	30		HFEBRN
C=CCN1C[C@@H](C(=O)NC[C@H]2CC[C@H](c3nnc(-c4ccc(C)nc4)o3)CC2)CC1=O	ZINC000257276660	558997576	/nfs/dbraw/zinc/99/75/76/558997576.db2.gz	NUQRGBSHSYLWGB-LNLFQRSKSA-N	0	0	423.517	2.865	40	30		HFEBRN
Cc1ccc(Cn2c(N=NCc3ccccc3Cl)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000096306661	559109217	/nfs/dbraw/zinc/10/92/17/559109217.db2.gz	PJGIXYNXSQGMJW-FOKLQQMPSA-N	0	0	422.876	2.879	40	30		HFEBRN
CN(C)c1ccc(N2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101299859	559144496	/nfs/dbraw/zinc/14/44/96/559144496.db2.gz	DRZIYKYPTXVRQW-CQOSDQHZSA-N	0	0	415.540	2.668	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1	ZINC000101306396	559144952	/nfs/dbraw/zinc/14/49/52/559144952.db2.gz	SMJKNEGAJIZQIQ-CQOSDQHZSA-N	0	0	400.525	2.526	40	30		HFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1C(F)(F)F)C1CC1	ZINC000101308434	559145053	/nfs/dbraw/zinc/14/50/53/559145053.db2.gz	QHJFOVKUSNHYDR-JVBYBSERSA-N	0	0	404.435	2.717	40	30		HFEBRN
COc1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101313324	559145687	/nfs/dbraw/zinc/14/56/87/559145687.db2.gz	MDXCEKDSRFCURL-ZYGCFWSJSA-N	0	0	416.524	2.539	40	30		HFEBRN
C=CCSc1nnc(NC(=O)CN(Cc2ccc(C)cc2)S(C)(=O)=O)s1	ZINC000223822411	559179583	/nfs/dbraw/zinc/17/95/83/559179583.db2.gz	TXLFIMMNIJGXJK-UHFFFAOYSA-N	0	0	412.562	2.525	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@@H](C)C4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000118917821	559205841	/nfs/dbraw/zinc/20/58/41/559205841.db2.gz	ZWEFPCOQVDIOJD-GUTMJZMYSA-N	0	0	418.530	2.598	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@H](C)C[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C	ZINC000118930574	559206333	/nfs/dbraw/zinc/20/63/33/559206333.db2.gz	IKJVLEFNIBROAJ-LTGUEPTQSA-N	0	0	418.530	2.598	40	30		HFEBRN
C=CCN(c1ccc(C(=O)NC[C@@H]2CCCO2)cc1)S(=O)(=O)c1ccccc1	ZINC000224371618	559229523	/nfs/dbraw/zinc/22/95/23/559229523.db2.gz	XEAQHTHUPKAWMC-IBGZPJMESA-N	0	0	400.500	2.977	40	30		HFEBRN
C=CCOc1ccc(N(CC(=O)OCC)S(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000225015048	559267698	/nfs/dbraw/zinc/26/76/98/559267698.db2.gz	XEPOTRAXRHTWFL-UHFFFAOYSA-N	0	0	420.443	2.918	40	30		HFEBRN
C=CCSc1nnc(NC(=O)CN(c2ccccc2Cl)S(C)(=O)=O)s1	ZINC000225678634	559272214	/nfs/dbraw/zinc/27/22/14/559272214.db2.gz	DZCALMXWVUDPFN-UHFFFAOYSA-N	0	0	418.953	2.874	40	30		HFEBRN
CCCCCCCC(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@]2(C)[C@H](O)CCC(C)(C)[C@H]12	ZINC000248113416	560036542	/nfs/dbraw/zinc/03/65/42/560036542.db2.gz	ROWCOMZNXJCEGO-WXRDQJQYSA-N	0	0	412.567	2.718	40	30	biogenic,in-vitro	HFEBRN
CCCCCCCC(=O)O[C@@H]1C=C(CO)[C@@](O)(CO)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12	ZINC000067911895	560049441	/nfs/dbraw/zinc/04/94/41/560049441.db2.gz	ROWCOMZNXJCEGO-WBZBWJJNSA-N	0	0	412.567	2.718	40	30	biogenic,in-vitro	HFEBRN
CCCCCCCC(=O)O[C@H]1C=C(CO)[C@](O)(CO)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12	ZINC000067911892	560049446	/nfs/dbraw/zinc/04/94/46/560049446.db2.gz	ROWCOMZNXJCEGO-AYJQOQHFSA-N	0	0	412.567	2.718	40	30	biogenic,in-vitro	HFEBRN
C=C(CO)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1	ZINC000003947513	560597971	/nfs/dbraw/zinc/59/79/71/560597971.db2.gz	ZJMLELXRQUXRIU-MAODMQOUSA-N	0	0	410.422	2.676	40	30		HFEBRN
COC(=O)c1ccc([C@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)cc1	ZINC000005408729	560627126	/nfs/dbraw/zinc/62/71/26/560627126.db2.gz	IYYRIZMXEHVKMS-SFHVURJKSA-N	0	0	411.410	2.699	40	30		HFEBRN
NS(=O)(=O)c1ccc(/N=C\c2ccc(OCC(=O)NCc3ccccc3)cc2)cc1	ZINC000408805338	560643422	/nfs/dbraw/zinc/64/34/22/560643422.db2.gz	AEQTVHVDDHUJEV-OYKKKHCWSA-N	0	0	423.494	2.780	40	30		HFEBRN
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	ZINC000409083131	560674038	/nfs/dbraw/zinc/67/40/38/560674038.db2.gz	UOEJOUVZMCTZHD-PTNGSMBKSA-N	0	0	416.455	2.555	40	30		HFEBRN
COc1cc(C=NN2C(=O)CSC2=S)ccc1OS(=O)(=O)c1ccccc1	ZINC000409332808	560710524	/nfs/dbraw/zinc/71/05/24/560710524.db2.gz	RXBJHMWQBSXTHE-VCHYOVAHSA-N	0	0	422.509	2.657	40	30		HFEBRN
CCOC(=O)COc1ccc(Br)cc1C=NN1C(=O)CSC1=S	ZINC000409340021	560711092	/nfs/dbraw/zinc/71/10/92/560711092.db2.gz	OVGJVDNFTUESBU-SOFYXZRVSA-N	0	0	417.306	2.585	40	30		HFEBRN
COc1c(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc(Br)cc1[N+](=O)[O-]	ZINC000409354033	560714303	/nfs/dbraw/zinc/71/43/03/560714303.db2.gz	WYWKAUZGTZFANI-UHFFFAOYSA-N	0	0	419.191	2.664	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1cccc3c1N(CCC3)C2=O	ZINC000008559962	560755633	/nfs/dbraw/zinc/75/56/33/560755633.db2.gz	VPMLHXOCOYNAOG-DEOSSOPVSA-N	0	0	422.481	2.624	40	30		HFEBRN
CCOC(=O)C1=C2C(=O)NCCN2C2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(F)cc1	ZINC000009926614	560760620	/nfs/dbraw/zinc/76/06/20/560760620.db2.gz	ASURSYTWUFYCTA-KRWDZBQOSA-N	0	0	412.461	2.815	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@]12c1ccccc1NC2=O	ZINC000009926787	560760693	/nfs/dbraw/zinc/76/06/93/560760693.db2.gz	CKTSZENEGAGBOA-SFDCACGMSA-N	0	0	420.421	2.634	40	30		HFEBRN
CCNC(=O)N=C(NCCc1c[nH]c2ccc(OC)cc12)Nc1nc(C)cc(C)n1	ZINC000018063605	560871066	/nfs/dbraw/zinc/87/10/66/560871066.db2.gz	KFCOPGPTCCLXKF-UHFFFAOYSA-N	0	0	409.494	2.913	40	30		HFEBRN
C=CCN1CCN([C@@H](c2nnnn2CCC(C)C)c2cccc(OC)c2OC)CC1	ZINC000019447008	560873093	/nfs/dbraw/zinc/87/30/93/560873093.db2.gz	FIUMSJMULYEKPT-HXUWFJFHSA-N	0	0	414.554	2.629	40	30		HFEBRN
C=CCN1CCN([C@H](c2nnnn2Cc2ccc(OC)cc2)c2ccc(C)cc2)CC1	ZINC000020141436	560881579	/nfs/dbraw/zinc/88/15/79/560881579.db2.gz	XYVIGQVUQDJKNY-QHCPKHFHSA-N	0	0	418.545	2.931	40	30		HFEBRN
COc1ccc([C@H]2NC3=C(CCCC3)[C@@]3(C#N)C(OC)(OC)NC(=N)[C@]23C#N)cc1	ZINC000005076563	568432356	/nfs/dbraw/zinc/43/23/56/568432356.db2.gz	PVFLXJZGNAAWOH-HLAWJBBLSA-N	0	0	407.474	2.505	40	30		HFEBRN
COc1cc(/C=N/NC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccc(C)cc1	ZINC000058823385	568699913	/nfs/dbraw/zinc/69/99/13/568699913.db2.gz	DIFWJYKNUNTQSF-DJKKODMXSA-N	0	0	413.908	2.592	40	30		HFEBRN
C=CCNC(=O)CCc1c(C)nc2cc([C@@H]3CCN(C(=O)C(C)(C)C)C3)nn2c1C	ZINC000072369631	568920278	/nfs/dbraw/zinc/92/02/78/568920278.db2.gz	YACBMBYPLIYZSW-QGZVFWFLSA-N	0	0	411.550	2.943	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@@H](C)N(c1ccccc1F)S(C)(=O)=O	ZINC000220305584	568941951	/nfs/dbraw/zinc/94/19/51/568941951.db2.gz	QGZWCBWZCOHFDC-CQSZACIVSA-N	0	0	419.478	2.535	40	30		HFEBRN
C=CCNC(=O)[C@H]1CC(=O)N(c2ccc(OCC(=O)Nc3cccc(C)c3)cc2)C1	ZINC000004559302	568963888	/nfs/dbraw/zinc/96/38/88/568963888.db2.gz	QIKNKKILJWCFPA-KRWDZBQOSA-N	0	0	407.470	2.668	40	30		HFEBRN
N#Cc1ccc(NC(=O)NCCNc2nc3cc4c(cc3cc2C#N)OCO4)cc1	ZINC000035292170	569025387	/nfs/dbraw/zinc/02/53/87/569025387.db2.gz	AQMFUUAMEVPZAF-UHFFFAOYSA-N	0	0	400.398	2.940	40	30		HFEBRN
CN1CCc2c(C#N)c(NC(=O)CSc3n[nH]c(-c4ccncc4)n3)sc2C1	ZINC000408582032	569385958	/nfs/dbraw/zinc/38/59/58/569385958.db2.gz	LFTJJUCLUTVQEK-UHFFFAOYSA-N	0	0	411.516	2.519	40	30		HFEBRN
Cc1cc(C)n(CC(=O)Nc2ccc(I)cc2)c(=O)c1C#N	ZINC000409411346	569387181	/nfs/dbraw/zinc/38/71/81/569387181.db2.gz	GQISVMOJWULXSE-UHFFFAOYSA-N	0	0	407.211	2.580	40	30		HFEBRN
CCSc1n[n+]2c(c(=O)[n-]1)-c1ccccc1N[C@]21C(=O)Nc2ccc(Cl)cc21	ZINC000261364767	569413685	/nfs/dbraw/zinc/41/36/85/569413685.db2.gz	NNUVWFJAHCBCJV-IBGZPJMESA-O	0	0	412.882	2.981	40	30		HFEBRN
C=CCNC(=O)NC1=CSC2=NC(=O)C3(NN12)c1ccccc1-c1ccccc13	ZINC000001636699	518908808	/nfs/dbraw/zinc/90/88/08/518908808.db2.gz	PHWLYQXNFXOVMZ-UHFFFAOYSA-N	0	0	403.467	2.644	40	30		HFEBRN
C=CCOc1cccc(NC(=O)c2cccc(S(=O)(=O)N3CCOCC3)c2)c1	ZINC000055724396	519056516	/nfs/dbraw/zinc/05/65/16/519056516.db2.gz	SOYQWERSQZIUNO-UHFFFAOYSA-N	0	0	402.472	2.525	40	30		HFEBRN
CC(=O)Nc1ccc(/C=N/N2CCN(/N=C\c3ccc(NC(C)=O)cc3)CC2)cc1	ZINC000017422568	519709090	/nfs/dbraw/zinc/70/90/90/519709090.db2.gz	FQDZUNHXALYAAI-REPVBDINSA-N	0	0	406.490	2.589	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000016740946	519861444	/nfs/dbraw/zinc/86/14/44/519861444.db2.gz	WITOUCMTRQHRRB-MMWUGRLFSA-N	0	0	422.450	2.987	40	30		HFEBRN
CCCC1=CC2=C(CO1)C(=O)[C@](C)(OC(=O)c1c(C)cc(OC)cc1O)[C@H](O)C2	ZINC000035465735	519893705	/nfs/dbraw/zinc/89/37/05/519893705.db2.gz	MXJRGHQPKCPBAN-XMSQKQJNSA-N	0	0	402.443	2.969	40	30	biogenic,in-vitro	HFEBRN
CCCCCCCC(=O)O[C@H]1[C@H]2[C@@H](CC1(C)C)C(=O)[C@]13O[C@H]1C(=O)[C@]1(CO1)[C@]23C	ZINC000073311935	519966116	/nfs/dbraw/zinc/96/61/16/519966116.db2.gz	WEFMOIXWHANDPP-BAPOVYBWSA-N	0	0	404.503	2.999	40	30		HFEBRN
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(C)c1	ZINC000224647891	520773411	/nfs/dbraw/zinc/77/34/11/520773411.db2.gz	UQHXWEZGQXRVIH-UHFFFAOYSA-N	0	0	402.472	2.828	40	30		HFEBRN
CCOC(=O)COc1ccccc1CN=Nc1nncc(-c2ccc(OC)cc2)n1	ZINC000015016512	520807897	/nfs/dbraw/zinc/80/78/97/520807897.db2.gz	VLJYQPCUASZGCE-WSDLNYQXSA-N	0	0	407.430	2.935	40	30		HFEBRN
CC1=C(C(=O)OCCC#N)C(c2ccc([N+](=O)[O-])cc2)C(C(=O)OCCC#N)=C(C)N1	ZINC000033742036	520821775	/nfs/dbraw/zinc/82/17/75/520821775.db2.gz	GZXPDSGWRLVYDJ-UHFFFAOYSA-N	0	0	424.413	2.743	40	30		HFEBRN
CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@H]3[C@H](O)C[C@@]21C	ZINC000118922628	521231853	/nfs/dbraw/zinc/23/18/53/521231853.db2.gz	KYJGQLUNABFGGK-ALHNZNRQSA-N	0	0	416.514	2.519	40	30		HFEBRN
CCOC(=O)C1=C(NNc2ccccc2)C(=O)NC1N=Nc1ccccc1[N+](=O)[O-]	ZINC000016682871	521274365	/nfs/dbraw/zinc/27/43/65/521274365.db2.gz	MXFIPMIKETVRCU-XKBVJOOISA-N	0	0	410.390	2.938	40	30		HFEBRN
CCOc1ccccc1[C@@H]1c2c(N)nc(N3CCOCC3)nc2NC2=C1C(=O)CCC2	ZINC000020635599	521581452	/nfs/dbraw/zinc/58/14/52/521581452.db2.gz	KIVNPPHYAXDSKG-SFHVURJKSA-N	0	0	421.501	2.859	40	30		HFEBRN
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000036638562	521899625	/nfs/dbraw/zinc/89/96/25/521899625.db2.gz	CJYSFNNLUYAROX-HZFKJDQGSA-N	0	0	400.953	2.983	40	30		HFEBRN
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(OC)cc1)C1C(=O)C[C@@H](C)CC1=N2	ZINC000022608604	523248067	/nfs/dbraw/zinc/24/80/67/523248067.db2.gz	YQDZRLSEFYSWOW-BBATYDOGSA-N	0	0	414.487	2.820	40	30		HFEBRN
CCc1ccc([C@@H]2c3c(=O)[nH]c(N4CCOCC4)nc3NC3=C2C(=O)CCC3)cc1	ZINC000020673833	524041173	/nfs/dbraw/zinc/04/11/73/524041173.db2.gz	DARVPFSRMOWTLG-SFHVURJKSA-N	0	0	406.486	2.733	40	30		HFEBRN
COc1ccc(S(=O)(=O)N(C)CC(=O)Nc2ccc(C3(C#N)CC3)cc2)cc1C	ZINC000226045152	525003018	/nfs/dbraw/zinc/00/30/18/525003018.db2.gz	OQDYZAHRZALVFC-UHFFFAOYSA-N	0	0	413.499	2.818	40	30		HFEBRN
COc1ccc([C@@H]2C(C(=O)c3ccc(OC)c(OC)c3)=C(O)C(=O)N2C)c(OC)c1	ZINC000018129059	525222581	/nfs/dbraw/zinc/22/25/81/525222581.db2.gz	INDVPPQTNMHVGF-LJQANCHMSA-N	0	0	413.426	2.929	40	30		HFEBRN
C[C@]12C[C@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2	ZINC000022060312	525354909	/nfs/dbraw/zinc/35/49/09/525354909.db2.gz	VVVBIGJTQWJCHV-VHACHFHNSA-N	0	0	404.503	2.933	40	30		HFEBRN
Cc1nc(SCC(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)oc1C	ZINC000019559447	527017513	/nfs/dbraw/zinc/01/75/13/527017513.db2.gz	OGYDXKVIKCHJCY-UHFFFAOYSA-N	0	0	412.515	2.748	40	30		HFEBRN
COc1cc(/C(C)=N/NS(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc(OC)c1OC	ZINC000009386890	557115478	/nfs/dbraw/zinc/11/54/78/557115478.db2.gz	GYZGIZYPDZZMJB-XDHOZWIPSA-N	0	0	423.447	2.632	40	30		HFEBRN
CCOc1ccccc1/C=C1\NC(=O)N(/C=C2\C(=O)Oc3ccccc3C2=O)C1=O	ZINC000001636002	557277841	/nfs/dbraw/zinc/27/78/41/557277841.db2.gz	HXCFWRDKNVJZBL-IDLVQZBLSA-N	0	0	404.378	2.664	40	30		HFEBRN
O=C(/C(=C(\c1cccc([N+](=O)[O-])c1)N1CCOCC1)N1CCOCC1)c1ccccc1	ZINC000004791995	557598217	/nfs/dbraw/zinc/59/82/17/557598217.db2.gz	XPKMHRYRAMXDNT-DQRAZIAOSA-N	0	0	423.469	2.811	40	30		HFEBRN
CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1ccc2c(c1)OCO2	ZINC000408704447	557729898	/nfs/dbraw/zinc/72/98/98/557729898.db2.gz	NMSOOPGMTMMJSS-UHFFFAOYSA-N	0	0	415.471	2.666	40	30		HFEBRN
CS(=O)(=O)N1C[C@@H](C(=O)Nc2ccc(CC#N)cc2)Oc2ccc(Cl)cc21	ZINC000020045977	558327393	/nfs/dbraw/zinc/32/73/93/558327393.db2.gz	UZKZLOXALDUROJ-KRWDZBQOSA-N	0	0	405.863	2.572	40	30		HFEBRN
COc1ccccc1NC(=S)N=C(NCCc1c[nH]cn1)Nc1nc(C)cc(C)n1	ZINC000018157598	558832368	/nfs/dbraw/zinc/83/23/68/558832368.db2.gz	TUZJLTHIZKXZPO-UHFFFAOYSA-N	0	0	424.534	2.822	40	30		HFEBRN
C=CCN1C(=O)C[C@@H](c2ccccc2)C12CCN(C(=O)c1cccn(C)c1=O)CC2	ZINC000585113186	559031109	/nfs/dbraw/zinc/03/11/09/559031109.db2.gz	FNGXFODBOKLAIX-FQEVSTJZSA-N	0	0	405.498	2.562	40	30		HFEBRN
CCCCCCCC(=O)O[C@H]1[C@@H]2[C@@H](CC1(C)C)C(=O)[C@]13O[C@H]1C(=O)[C@]1(CO1)[C@]23C	ZINC000085954138	559057902	/nfs/dbraw/zinc/05/79/02/559057902.db2.gz	WEFMOIXWHANDPP-QCPFPUBMSA-N	0	0	404.503	2.999	40	30		HFEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1	ZINC000101300435	559144509	/nfs/dbraw/zinc/14/45/09/559144509.db2.gz	WYHMBAYLASQSLP-GFGLJSBJSA-N	0	0	420.487	2.506	40	30		HFEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301335	559144567	/nfs/dbraw/zinc/14/45/67/559144567.db2.gz	PTNFQYGSXNNQOE-YTLYVFJMSA-N	0	0	407.561	2.544	40	30		HFEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301509	559144703	/nfs/dbraw/zinc/14/47/03/559144703.db2.gz	XYELVXZVUQPNJA-ZNWLFMFGSA-N	0	0	409.577	2.790	40	30		HFEBRN
Cc1ccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101305621	559144885	/nfs/dbraw/zinc/14/48/85/559144885.db2.gz	DTCWTDKXTQPWJK-XJUSPUEMSA-N	0	0	416.524	2.675	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1	ZINC000101306391	559144956	/nfs/dbraw/zinc/14/49/56/559144956.db2.gz	SMJKNEGAJIZQIQ-XJUSPUEMSA-N	0	0	400.525	2.526	40	30		HFEBRN
O=C(COc1ccccc1)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1F	ZINC000101306052	559144983	/nfs/dbraw/zinc/14/49/83/559144983.db2.gz	LDLHRFMOSXOOPC-SFEXGQDGSA-N	0	0	420.487	2.506	40	30		HFEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@]21OCO[C@]12COCO2	ZINC000118919277	559205790	/nfs/dbraw/zinc/20/57/90/559205790.db2.gz	VVVBIGJTQWJCHV-VANMCPPRSA-N	0	0	404.503	2.933	40	30		HFEBRN
CNc1ccc2c(cc1=O)[C@H](NC(C)=O)CCc1c(C#N)c(OC)c(OC)c(OC)c1-2	ZINC000004974826	559220206	/nfs/dbraw/zinc/22/02/06/559220206.db2.gz	ISDIIGROWQSLBV-QGZVFWFLSA-N	0	0	423.469	2.776	40	30		HFEBRN
C=CCN(c1cc([N+](=O)[O-])ccc1OC)S(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000224838633	559259084	/nfs/dbraw/zinc/25/90/84/559259084.db2.gz	AKJXMHDECMGXPG-UHFFFAOYSA-N	0	0	406.416	2.756	40	30		HFEBRN
C=CCOc1c(Cl)cc(/C=C2/C(=O)N(CC(=O)OC)C(=S)N2C)cc1OCC	ZINC000409212140	560695536	/nfs/dbraw/zinc/69/55/36/560695536.db2.gz	PLKLYCREVCKACM-ZROIWOOFSA-N	0	0	424.906	2.876	40	30		HFEBRN
C#CCOc1c(Cl)cc(/C=C2/C(=O)N(CC(=O)OC)C(=S)N2C)cc1Cl	ZINC000409213789	560696200	/nfs/dbraw/zinc/69/62/00/560696200.db2.gz	UPKVMKODAXHJBE-JYRVWZFOSA-N	0	0	413.282	2.578	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H]1CC(=O)N(c2ccc(OCC)cc2)C1	ZINC000006963018	560748807	/nfs/dbraw/zinc/74/88/07/560748807.db2.gz	KPBIKOZMLPFQCM-INIZCTEOSA-N	0	0	407.470	2.993	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@H](c3ccco3)C2)[C@]12c1ccccc1NC2=O	ZINC000009926785	560760665	/nfs/dbraw/zinc/76/06/65/560760665.db2.gz	CKTSZENEGAGBOA-DAOPMYJZSA-N	0	0	420.421	2.634	40	30		HFEBRN
CCc1ccc([C@H]2C(C(=O)OC)=C3C(=O)NCCN3C3=C2C(=O)CC(C)(C)C3)cc1	ZINC000014671980	560847767	/nfs/dbraw/zinc/84/77/67/560847767.db2.gz	LRBRBFFANLECGO-GOSISDBHSA-N	0	0	408.498	2.848	40	30		HFEBRN
COc1cc(/C=N/N2C(=O)[C@@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)cc(Br)c1O	ZINC000003663883	560891733	/nfs/dbraw/zinc/89/17/33/560891733.db2.gz	NHOSSFPJIXFCTK-IWBHGEHPSA-N	0	0	417.259	2.694	40	30		HFEBRN
CCOc1ccc2nc(NC(N)=NC(=O)Cc3ccc([N+](=O)[O-])cc3)nc(C)c2c1	ZINC000059431835	568706435	/nfs/dbraw/zinc/70/64/35/568706435.db2.gz	OGEIBUFGTQSASH-UHFFFAOYSA-N	0	0	408.418	2.741	40	30		HFEBRN
C[C@@](O)(CS(=O)(=O)c1ccccc1)C(=O)Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000028015900	568777333	/nfs/dbraw/zinc/77/73/33/568777333.db2.gz	GDXNOJUTJPBYEC-QGZVFWFLSA-N	0	0	412.389	2.740	40	30	in-vitro	HFEBRN
N#Cc1ccc2c(c1)C(=O)CC1(CCN(C(=O)c3ccc4c(c3)OCCO4)CC1)O2	ZINC000225823697	568782380	/nfs/dbraw/zinc/78/23/80/568782380.db2.gz	XZHDWZAVXHVZON-UHFFFAOYSA-N	0	0	404.422	2.970	40	30		HFEBRN
CCCN1C(=O)/C(=C/c2c(C)c(C#N)c(=O)n(C)c2N2CCCC2)SC1=S	ZINC000005978706	568833913	/nfs/dbraw/zinc/83/39/13/568833913.db2.gz	AEOJIYGWISEOFR-GDNBJRDFSA-N	0	0	402.545	2.777	40	30		HFEBRN
CCOc1c(Br)cc([C@@H]2C3C(=O)CCCC3=Nc3nnnn32)cc1OC	ZINC000000959421	568929703	/nfs/dbraw/zinc/92/97/03/568929703.db2.gz	SMXMFFNNFJDUNZ-OAHLLOKOSA-N	0	0	420.267	2.865	40	30		HFEBRN
COC(CN1C(=O)C(O)=C(C(=O)c2ccccc2)[C@@H]1c1ccc([N+](=O)[O-])cc1)OC	ZINC000005799976	568935870	/nfs/dbraw/zinc/93/58/70/568935870.db2.gz	JXPXOUJQEMHIMC-SFHVURJKSA-N	0	0	412.398	2.792	40	30		HFEBRN
C=CCOc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2C)S(C)(=O)=O)c1	ZINC000220031472	568941417	/nfs/dbraw/zinc/94/14/17/568941417.db2.gz	LTLHLIWFUKQQJC-UHFFFAOYSA-N	0	0	419.459	2.873	40	30		HFEBRN
C=CCOc1cccc(NC(=O)[C@@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1	ZINC000220413510	568941937	/nfs/dbraw/zinc/94/19/37/568941937.db2.gz	XURUJLSWKUCFQH-CQSZACIVSA-N	0	0	419.459	2.953	40	30		HFEBRN
C=CCSc1nnc(NC(=O)C2CCN(S(=O)(=O)c3ccccc3)CC2)s1	ZINC000016008113	569005149	/nfs/dbraw/zinc/00/51/49/569005149.db2.gz	KKRLJQDTWPKNEK-UHFFFAOYSA-N	0	0	424.573	2.856	40	30		HFEBRN
C#CCOc1ccc(O)c(C(=O)OCCCOC(=O)c2cc(OCC#C)ccc2O)c1	ZINC000001587287	569006683	/nfs/dbraw/zinc/00/66/83/569006683.db2.gz	ASZCDWAOYVGLPF-UHFFFAOYSA-N	0	0	424.405	2.526	40	30		HFEBRN
C=CCOc1ccc(NC(=O)CCCN2C(=O)c3ccccc3S2(=O)=O)cc1	ZINC000219438980	569039423	/nfs/dbraw/zinc/03/94/23/569039423.db2.gz	VVZWNFNDCLIPQC-UHFFFAOYSA-N	0	0	400.456	2.815	40	30		HFEBRN
COc1ccc(C2=NN(C(=O)COc3ccccc3C#N)[C@@](O)(C(F)(F)F)C2)cc1	ZINC000408563309	569385791	/nfs/dbraw/zinc/38/57/91/569385791.db2.gz	LBZHPSYKSDJSNL-IBGZPJMESA-N	0	0	419.359	2.833	40	30		HFEBRN
CC(=O)N[C@H]1CCCC[C@@]12CN(Cc1ccc(C#N)cc1Br)CCO2	ZINC000306129729	569386132	/nfs/dbraw/zinc/38/61/32/569386132.db2.gz	ILDPWBIOEINSFG-RBUKOAKNSA-N	0	0	406.324	2.970	40	30		HFEBRN
Cc1ccsc1C(=O)N1CCOC[C@]2(CC[C@@H](CNc3ccc(C#N)cn3)O2)C1	ZINC000306135244	569386259	/nfs/dbraw/zinc/38/62/59/569386259.db2.gz	OLLJKYGZDOJDMF-UWJYYQICSA-N	0	0	412.515	2.826	40	30		HFEBRN
N#Cc1cc2cc3c(cc2nc1SCC(=O)N1CC(=O)Nc2ccccc21)OCO3	ZINC000035311834	132801131	/nfs/dbraw/zinc/80/11/31/132801131.db2.gz	ZRQIFDCGXGLUDN-UHFFFAOYSA-N	0	0	418.434	2.913	40	30		HFEBRN
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	ZINC000100937917	519447694	/nfs/dbraw/zinc/44/76/94/519447694.db2.gz	YILWHVGTMXIZBP-RFJJIOGSSA-N	0	0	406.451	2.963	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000032634537	519861456	/nfs/dbraw/zinc/86/14/56/519861456.db2.gz	ADRWUSCLOFHOJL-YXEAAEFPSA-N	0	0	417.350	2.851	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(Br)c1	ZINC000032634539	519861518	/nfs/dbraw/zinc/86/15/18/519861518.db2.gz	ADRWUSCLOFHOJL-BLCHQYFCSA-N	0	0	417.350	2.851	40	30		HFEBRN
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(N(CC)CC)cc1C	ZINC000032508544	521067535	/nfs/dbraw/zinc/06/75/35/521067535.db2.gz	YNRVPTHKAPPUFZ-ZNWLFMFGSA-N	0	0	409.577	2.853	40	30		HFEBRN
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000036638574	521899126	/nfs/dbraw/zinc/89/91/26/521899126.db2.gz	RKZWEUWGSHBQRV-HZFKJDQGSA-N	0	0	400.953	2.983	40	30		HFEBRN
Cc1ccc(C)c(Cn2c(N=NCc3ccc(F)cc3)nc3c2c(=O)[nH]c(=O)n3C)c1	ZINC000096306393	524111584	/nfs/dbraw/zinc/11/15/84/524111584.db2.gz	FGSDBIUDLASPFO-BHGWPJFGSA-N	0	0	420.448	2.674	40	30		HFEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccccc2)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101306795	524533149	/nfs/dbraw/zinc/53/31/49/524533149.db2.gz	KHDJTHZFDMWGCW-MJJLBULHSA-N	0	0	416.524	2.539	40	30		HFEBRN
Cc1ccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101305741	524915685	/nfs/dbraw/zinc/91/56/85/524915685.db2.gz	ZADKYXICIOWJKQ-QNWGQDPCSA-N	0	0	418.515	2.978	40	30		HFEBRN
N#CCOc1c(I)cc(C=O)cc1I	ZINC000048513417	526472833	/nfs/dbraw/zinc/47/28/33/526472833.db2.gz	WFXZGEYSFOWLPI-UHFFFAOYSA-N	0	0	412.952	2.611	40	30		HFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F)C1CC1	ZINC000101308429	527661813	/nfs/dbraw/zinc/66/18/13/527661813.db2.gz	QHJFOVKUSNHYDR-HKLFTGHQSA-N	0	0	404.435	2.717	40	30		HFEBRN
COC(=O)C1=C(C(=O)c2ccccc2)[C@@H](c2ccccc2[N+](=O)[O-])N2NN=NC2=N1	ZINC000035147388	557451522	/nfs/dbraw/zinc/45/15/22/557451522.db2.gz	FMJUZBPGXAVNJO-MRXNPFEDSA-N	0	0	406.358	2.503	40	30		HFEBRN
C=CCOc1ccc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)cc1	ZINC000408629474	557556504	/nfs/dbraw/zinc/55/65/04/557556504.db2.gz	BSYCKVHCPUNMCN-UHFFFAOYSA-N	0	0	420.487	2.673	40	30		HFEBRN
CCOC(=O)[C@@H](CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])Oc1cccc(OC)c1	ZINC000005743133	557672366	/nfs/dbraw/zinc/67/23/66/557672366.db2.gz	JQSCPPQBDYRFTA-HDZGYNCQSA-N	0	0	418.362	2.920	40	30		HFEBRN
CCOc1ccc(/C=C2\NC(=S)N(/C=C3/C(=O)Oc4ccccc4C3=O)C2=O)cc1	ZINC000005851674	557677543	/nfs/dbraw/zinc/67/75/43/557677543.db2.gz	WOXYIOOGPNCFDA-MWRVCLGJSA-N	0	0	420.446	2.829	40	30		HFEBRN
C=CCOc1ccc(NC(=O)CN(c2ccc3c(c2)OCO3)S(=O)(=O)CC)cc1	ZINC000408703831	557730893	/nfs/dbraw/zinc/73/08/93/557730893.db2.gz	YWOGQGXOIWLCCO-UHFFFAOYSA-N	0	0	418.471	2.775	40	30		HFEBRN
CCOC(=O)[C@H](C#N)/C(=N\S(=O)(=O)c1ccc(Br)cc1)SC	ZINC000016682105	558799491	/nfs/dbraw/zinc/79/94/91/558799491.db2.gz	MOXXPXLJJCVKKF-VFJWTBQQSA-N	0	0	405.295	2.602	40	30		HFEBRN
Cn1c2nc(N=NCc3ccccc3Cl)n(CCc3ccccc3)c2c(=O)[nH]c1=O	ZINC000096306632	559109290	/nfs/dbraw/zinc/10/92/90/559109290.db2.gz	RSVUUEFSCQJODB-YDZHTSKRSA-N	0	0	422.876	2.765	40	30		HFEBRN
CCOP(=O)(CO[C@H](COCc1ccccc1)COS(C)(=O)=O)OCC	ZINC000096346767	559109994	/nfs/dbraw/zinc/10/99/94/559109994.db2.gz	GXAKNYJUUKMDPM-MRXNPFEDSA-N	0	0	410.425	2.788	40	30		HFEBRN
Cc1cc(Nc2nc(C(=O)N3CCCC3)cs2)nc([C@@H]2CCCN(CC#N)C2)n1	ZINC000585294810	559137734	/nfs/dbraw/zinc/13/77/34/559137734.db2.gz	VDLOKMNXYVZUNW-OAHLLOKOSA-N	0	0	411.535	2.924	40	30		HFEBRN
CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1cccs1	ZINC000100974496	559142445	/nfs/dbraw/zinc/14/24/45/559142445.db2.gz	AFPACYFOTIZBQJ-PZLHKEIMSA-N	0	0	410.498	2.840	40	30		HFEBRN
Cc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301628	559144689	/nfs/dbraw/zinc/14/46/89/559144689.db2.gz	AQHHIBYZZPADJI-JDGZLABWSA-N	0	0	400.525	2.906	40	30		HFEBRN
Cc1ccc(CN2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301636	559144718	/nfs/dbraw/zinc/14/47/18/559144718.db2.gz	KZBUOBVAZPLXRD-YTCPRFGJSA-N	0	0	414.552	2.835	40	30		HFEBRN
COc1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101313327	559145647	/nfs/dbraw/zinc/14/56/47/559145647.db2.gz	MDXCEKDSRFCURL-XJUSPUEMSA-N	0	0	416.524	2.539	40	30		HFEBRN
COc1ccc(N2/C(=N\C(=O)C(C)C)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1Cl	ZINC000101316384	559146055	/nfs/dbraw/zinc/14/60/55/559146055.db2.gz	PXBCYXZHSKNXFP-MHLBVLOLSA-N	0	0	402.925	2.606	40	30		HFEBRN
O=C1N(C[C@H]2CO2)[C@H](c2ccccc2)N2C(=O)N(C[C@H]3CO3)[C@H](c3ccccc3)N12	ZINC000102665592	559151689	/nfs/dbraw/zinc/15/16/89/559151689.db2.gz	JNKSXJHURXOFMG-MUGJNUQGSA-N	0	0	406.442	2.572	40	30		HFEBRN
C=CCOc1cccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)c1	ZINC000223902993	559186913	/nfs/dbraw/zinc/18/69/13/559186913.db2.gz	VHCOLNZKIWSWHP-UHFFFAOYSA-N	0	0	400.500	2.981	40	30		HFEBRN
C[C@]12CC[C@H]3[C@@H](CC[C@@]4(O)C[C@@H](O)CC[C@]34/C=N/O)[C@]1(O)CC[C@@H]2C1=COC(=O)C1	ZINC000118917621	559205700	/nfs/dbraw/zinc/20/57/00/559205700.db2.gz	SLLODQQGCJRULY-SRJIZQEDSA-N	0	0	419.518	2.507	40	30		HFEBRN
C=CCN(Cc1ccc(C(=O)NCCCOC)cc1)S(=O)(=O)c1ccccc1	ZINC000224468704	559239186	/nfs/dbraw/zinc/23/91/86/559239186.db2.gz	JPPAFZGVDGIMFG-UHFFFAOYSA-N	0	0	402.516	2.830	40	30		HFEBRN
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(C)c([N+](=O)[O-])c2)cc1	ZINC000224790633	559257659	/nfs/dbraw/zinc/25/76/59/559257659.db2.gz	VBEMTDZJKVFDBQ-UHFFFAOYSA-N	0	0	420.443	2.836	40	30		HFEBRN
C=CCN(c1cccc(C(=O)OC)c1C)S(=O)(=O)c1ccc2c(c1)OCCO2	ZINC000224839178	559259118	/nfs/dbraw/zinc/25/91/18/559259118.db2.gz	NUGQHGSJLAOYHX-UHFFFAOYSA-N	0	0	403.456	2.934	40	30		HFEBRN
C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccccc2F)cn1	ZINC000225922711	559272603	/nfs/dbraw/zinc/27/26/03/559272603.db2.gz	SNJDERDOUGLFJW-UHFFFAOYSA-N	0	0	407.467	2.622	40	30		HFEBRN
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)Nc3ccc(OC)cc3)CC2)cs1	ZINC000225424596	560043027	/nfs/dbraw/zinc/04/30/27/560043027.db2.gz	XZOVTXXMUYCPLF-UHFFFAOYSA-N	0	0	414.531	2.732	40	30	biogenic,in-vitro	HFEBRN
COC(=O)[C@@]1(C)C(=O)C=C[C@]2(C)c3c(O)cc(C(C)C)cc3[C@H](O)[C@@H](OC(C)=O)[C@@H]12	ZINC000072320279	560078079	/nfs/dbraw/zinc/07/80/79/560078079.db2.gz	ROWKODQLOIEBHL-XCWFNORRSA-N	0	0	416.470	2.686	40	30	biogenic,in-vitro	HFEBRN
O=C(OCC#CCSc1nnc(-c2ccco2)o1)C1=CC2C=CC=C[C@H]2OC1=O	ZINC000004501887	560606612	/nfs/dbraw/zinc/60/66/12/560606612.db2.gz	PCBHEELMLQKYOU-DZGCQCFKSA-N	0	0	410.407	2.562	40	30		HFEBRN
COC(=O)c1ccc(CN=Nc2nc(NCc3ccccc3)nc(N(C)C)n2)cc1	ZINC000004838178	560609238	/nfs/dbraw/zinc/60/92/38/560609238.db2.gz	SMFYJJMVVRDYCF-OEAKJJBVSA-N	0	0	405.462	2.782	40	30		HFEBRN
C#CCSc1nc2c(c(=O)[nH]1)[C@H](c1cc(Br)ccc1F)CC(=O)N2	ZINC000004944259	560616255	/nfs/dbraw/zinc/61/62/55/560616255.db2.gz	XYQIOJKNESVWTB-JTQLQIEISA-N	0	0	408.252	2.871	40	30		HFEBRN
CCOC(=O)COc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1Br	ZINC000408930417	560655494	/nfs/dbraw/zinc/65/54/94/560655494.db2.gz	WUHBAIRLIKCHBR-WXLRXACCSA-N	0	0	413.293	2.923	40	30		HFEBRN
CCCC(=O)NC1=C(C(=O)OCC)C(=O)/C(=C/c2ccccc2OCC#N)S1	ZINC000409085449	560674266	/nfs/dbraw/zinc/67/42/66/560674266.db2.gz	ZIGQJXOJQCTFGD-QINSGFPZSA-N	0	0	400.456	2.937	40	30		HFEBRN
C=CCn1cc(/C=C2/SC(=O)N(CC(=O)N3CCOCC3)C2=O)c2ccccc21	ZINC000409148722	560683841	/nfs/dbraw/zinc/68/38/41/560683841.db2.gz	QTYKDNHEHHSEBF-LDADJPATSA-N	0	0	411.483	2.722	40	30		HFEBRN
COC(=O)[C@@H](C)n1c(C)c(C=Nn2c(=O)[nH]c3ccccc3c2=O)c2ccccc21	ZINC000409359065	560715791	/nfs/dbraw/zinc/71/57/91/560715791.db2.gz	VPPBGGALDLEGEH-CQSZACIVSA-N	0	0	404.426	2.981	40	30		HFEBRN
O=C1C=C/C(=N/S(=O)(=O)c2ccc(Br)cc2)C=C1Br	ZINC000101081072	560772328	/nfs/dbraw/zinc/77/23/28/560772328.db2.gz	AKXZKZXCCIGWTP-DHDCSXOGSA-N	0	0	405.067	2.997	40	30		HFEBRN
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1	ZINC000224779847	568596642	/nfs/dbraw/zinc/59/66/42/568596642.db2.gz	KEWPPYZFJBOENN-UHFFFAOYSA-N	0	0	417.443	2.728	40	30		HFEBRN
COc1ccc([C@@H](CC(=O)Nc2ccc(C3(C#N)CC3)cc2)NS(C)(=O)=O)cc1	ZINC000225953724	568688678	/nfs/dbraw/zinc/68/86/78/568688678.db2.gz	UWASZLFYIFLBEB-LJQANCHMSA-N	0	0	413.499	2.869	40	30		HFEBRN
O=C1c2ccccc2C(=O)N1/N=C/c1cc(Br)c(N2CCOCC2)o1	ZINC000059678712	568709786	/nfs/dbraw/zinc/70/97/86/568709786.db2.gz	KJEJZEYTMUAJBA-VXLYETTFSA-N	0	0	404.220	2.509	40	30		HFEBRN
C[C@H]1c2nc(C(=O)NCc3cccs3)cn2CCN1C(=O)c1cccc(C#N)c1	ZINC000585096564	568742162	/nfs/dbraw/zinc/74/21/62/568742162.db2.gz	TXJCYAOYLFTUSR-AWEZNQCLSA-N	0	0	405.483	2.963	40	30		HFEBRN
C=CCOc1cccc(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)c1	ZINC000010009233	568987699	/nfs/dbraw/zinc/98/76/99/568987699.db2.gz	KEKTWCKWUIQCLC-LJQANCHMSA-N	0	0	402.472	2.807	40	30		HFEBRN
C=CCNC(=O)C1(C[C@H]2CC(c3ccccc3)=NO2)CCN(C(=O)n2ccnc2)CC1	ZINC000019015942	569017630	/nfs/dbraw/zinc/01/76/30/569017630.db2.gz	ZSUJJWWQBOBHFM-LJQANCHMSA-N	0	0	421.501	2.819	40	30		HFEBRN
N#Cc1cc2cc3c(cc2nc1NCCNC(=S)NCc1ccccc1)OCO3	ZINC000035292185	569025462	/nfs/dbraw/zinc/02/54/62/569025462.db2.gz	ZQZNMDANLZTNGD-UHFFFAOYSA-N	0	0	405.483	2.911	40	30		HFEBRN
C#Cc1ccccc1CN1CCO[C@]2(CCCC[C@@H]2NC(=O)c2cnc(C)cn2)C1	ZINC000306139588	569027301	/nfs/dbraw/zinc/02/73/01/569027301.db2.gz	TVMZVUAHCCYJTA-LADGPHEKSA-N	0	0	404.514	2.710	40	30		HFEBRN
C=C(C)[C@@H]1CCC(C)=C(N=Nc2ccc(S(=O)(=O)N3CCN(C)CC3)cn2)C1	ZINC000019328490	569047161	/nfs/dbraw/zinc/04/71/61/569047161.db2.gz	LQNVTCJYZGBBGY-LLWUOSFCSA-N	0	0	403.552	2.718	40	30		HFEBRN
N#Cc1cc(N)ccc1N1CCN(C(=O)COc2ccc(Br)cc2)CC1	ZINC000070462173	569410659	/nfs/dbraw/zinc/41/06/59/569410659.db2.gz	XNZACPLSOPDHJP-UHFFFAOYSA-N	0	0	415.291	2.631	40	30		HFEBRN
CN(C)c1ncc(CN2CCC(c3csc(Nc4ccc(C#N)nc4)n3)CC2)cn1	ZINC000585293933	571304809	/nfs/dbraw/zinc/30/48/09/571304809.db2.gz	BVANHJSHQCRNIP-UHFFFAOYSA-N	0	0	420.546	3.389	40	30		HFEBRN
N#Cc1cccc(C[NH2+]C[C@H]2Cn3c(-c4ccc5c(c4)OCCO5)cnc3CO2)c1	ZINC000096269335	291227506	/nfs/dbraw/zinc/22/75/06/291227506.db2.gz	HKNYBRUTBIHOAG-IBGZPJMESA-N	0	0	402.454	2.882	40	30	biogenic,in-vitro	HFEBRN
CC(C)(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000032503669	518550967	/nfs/dbraw/zinc/55/09/67/518550967.db2.gz	QHNJXWJXLWUZFE-QTTXMIHLSA-N	0	0	400.953	2.983	40	30		HFEBRN
C=CCN1CCN(C(=O)COC)[C@@H](Cc2ccc(-c3cccc(OC)c3)cc2)C1=O	ZINC000072351471	518862319	/nfs/dbraw/zinc/86/23/19/518862319.db2.gz	YDLIQNPFILGTFF-QFIPXVFZSA-N	0	0	408.498	2.777	40	30		HFEBRN
C=CCOc1ccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)cc1	ZINC000225710640	519041855	/nfs/dbraw/zinc/04/18/55/519041855.db2.gz	KPUIDHGYBGWBON-UHFFFAOYSA-N	0	0	416.455	2.714	40	30		HFEBRN
C=CCSc1nnc(NC(=O)CN(c2cc(C)cc(C)c2)S(C)(=O)=O)s1	ZINC000224290504	519084591	/nfs/dbraw/zinc/08/45/91/519084591.db2.gz	POXUHESXIZCTKK-UHFFFAOYSA-N	0	0	412.562	2.838	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	ZINC000032634478	519861272	/nfs/dbraw/zinc/86/12/72/519861272.db2.gz	KPAOSJNCWUQYED-MHLBVLOLSA-N	0	0	402.925	2.750	40	30		HFEBRN
CCOc1cc(C2C(C(=O)OC)=C(C)NC(C)=C2C(=O)OC)ccc1OCC#N	ZINC000019826602	520689162	/nfs/dbraw/zinc/68/91/62/520689162.db2.gz	OLDSEHKYJWUUQF-UHFFFAOYSA-N	0	0	400.431	2.568	40	30		HFEBRN
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(OC)cc1)C1C(=O)C[C@H](C)CC1=N2	ZINC000022608610	523248264	/nfs/dbraw/zinc/24/82/64/523248264.db2.gz	YQDZRLSEFYSWOW-ADLMAVQZSA-N	0	0	414.487	2.820	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000032503740	523820453	/nfs/dbraw/zinc/82/04/53/523820453.db2.gz	CJYSFNNLUYAROX-ABYNGDBDSA-N	0	0	400.953	2.983	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	ZINC000032634512	523820730	/nfs/dbraw/zinc/82/07/30/523820730.db2.gz	OSQBKDSUXJBCCL-KGYVCRTCSA-N	0	0	416.952	2.996	40	30		HFEBRN
CN1CCN(S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NC2CCCCCC2)CC1	ZINC000034849298	523914529	/nfs/dbraw/zinc/91/45/29/523914529.db2.gz	SVSGUOIWZZJVOF-UHFFFAOYSA-N	0	0	409.512	2.653	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)cc1	ZINC000032506211	524244091	/nfs/dbraw/zinc/24/40/91/524244091.db2.gz	CREIDUHOFFQDFD-XJUSPUEMSA-N	0	0	400.525	2.839	40	30		HFEBRN
Cc1ccc(CN2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301645	524427253	/nfs/dbraw/zinc/42/72/53/524427253.db2.gz	KZBUOBVAZPLXRD-QZDOXPCSSA-N	0	0	414.552	2.835	40	30		HFEBRN
N#CCCN(C(=O)COC(=O)C12C[C@H]3C[C@H](CC(O)(C3)C1)C2)c1ccc(F)cc1	ZINC000021171105	526449353	/nfs/dbraw/zinc/44/93/53/526449353.db2.gz	QOHZWBSOKAGNFK-MBWAJUJLSA-N	0	0	400.450	2.947	40	30		HFEBRN
O=S1(=O)C[C@H](N2CCOCC2)C2=C(O1)c1sc(-c3ccccc3)nc1CC2	ZINC000031771780	527314869	/nfs/dbraw/zinc/31/48/69/527314869.db2.gz	PUVHZQOWCLHURM-INIZCTEOSA-N	0	0	404.513	2.528	40	30		HFEBRN
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccc([N+](=O)[O-])cc2)N2NN=NC2=N1	ZINC000035147390	557451596	/nfs/dbraw/zinc/45/15/96/557451596.db2.gz	YQCSACMXYCQMAX-QGZVFWFLSA-N	0	0	420.385	2.811	40	30		HFEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000004900223	557611415	/nfs/dbraw/zinc/61/14/15/557611415.db2.gz	YQRNSFDWVLAWQX-PLTZVPCUSA-N	0	0	420.477	2.509	40	30		HFEBRN
CCOC(=O)[C@@H](C(N)=O)c1nc2cc([N+](=O)[O-])ccc2nc1CC(=O)c1ccccc1	ZINC000005596267	557664308	/nfs/dbraw/zinc/66/43/08/557664308.db2.gz	JCYOFNXWVBEWIP-MUMAZLPKSA-N	0	0	422.397	2.524	40	30		HFEBRN
COC(=O)C=C(N=NC1Nc2ccc(Cl)cc2[C@@H](c2ccccc2)N1)C(=O)OC	ZINC000006639959	557711650	/nfs/dbraw/zinc/71/16/50/557711650.db2.gz	RHEXMSYKHFYOTH-GJQHCVRFSA-N	0	0	414.849	2.702	40	30		HFEBRN
N#CCc1ccc(NC(=O)C2CCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1	ZINC000008126276	557772911	/nfs/dbraw/zinc/77/29/11/557772911.db2.gz	UJXXJVAIOVJBGU-UHFFFAOYSA-N	0	0	401.463	2.931	40	30		HFEBRN
COc1ccc([C@H]2C(C(C)=O)=C(C)N=c3sc(=Cc4ccc(F)cc4)c(=O)n32)cc1	ZINC000408730637	557793094	/nfs/dbraw/zinc/79/30/94/557793094.db2.gz	SPISTIUTRGQONM-SRKIZSPNSA-N	0	0	422.481	2.972	40	30		HFEBRN
CCOc1cc(C=NNc2nnc(SCC(=O)Nc3nccs3)[nH]2)ccc1O	ZINC000020175758	558343803	/nfs/dbraw/zinc/34/38/03/558343803.db2.gz	VTFVEIGEYCNDSG-QGMBQPNBSA-N	0	0	419.492	2.542	40	30		HFEBRN
Cc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(S(=O)(=O)c3ccc(C)cc3)=C2)cc1	ZINC000016807772	558807772	/nfs/dbraw/zinc/80/77/72/558807772.db2.gz	POIMIRSEUFHNSZ-PGMHBOJBSA-N	0	0	415.492	2.930	40	30		HFEBRN
Cc1cc(Nc2nc(C(=O)N3CCCC3)cs2)nc([C@H]2CCCN(CC#N)C2)n1	ZINC000585294809	559137694	/nfs/dbraw/zinc/13/76/94/559137694.db2.gz	VDLOKMNXYVZUNW-HNNXBMFYSA-N	0	0	411.535	2.924	40	30		HFEBRN
Cc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101305504	559144869	/nfs/dbraw/zinc/14/48/69/559144869.db2.gz	DGJFSYINUCNRHM-JDGZLABWSA-N	0	0	400.525	2.839	40	30		HFEBRN
COc1ccccc1N1C(=NC(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101306791	559145105	/nfs/dbraw/zinc/14/51/05/559145105.db2.gz	KHDJTHZFDMWGCW-IVLCKQPMSA-N	0	0	416.524	2.539	40	30		HFEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@H]32)c(C)c1	ZINC000101319221	559146392	/nfs/dbraw/zinc/14/63/92/559146392.db2.gz	WSPKUMYEODQIFK-ZYGCFWSJSA-N	0	0	421.588	2.853	40	30		HFEBRN
NN=C(c1nc2ccc([N+](=O)[O-])cc2[nH]c1=O)[C@H](O)c1ccc(Cl)c(Cl)c1	ZINC000102952165	559153797	/nfs/dbraw/zinc/15/37/97/559153797.db2.gz	DEXILZZODLBGCW-IKMPRTQCSA-N	0	0	408.201	2.947	40	30		HFEBRN
C=CCN(c1ccc(C(=O)Nc2ccc3c(c2)sc(=O)n3C)cc1)S(C)(=O)=O	ZINC000225035744	559268533	/nfs/dbraw/zinc/26/85/33/559268533.db2.gz	YOWMHMKCGCJTMW-UHFFFAOYSA-N	0	0	417.512	2.804	40	30		HFEBRN
C=CCSc1nnc(NC(=O)CN(c2ccc(C)cc2C)S(C)(=O)=O)s1	ZINC000225479931	559271966	/nfs/dbraw/zinc/27/19/66/559271966.db2.gz	AXOYZXULIBQSSY-UHFFFAOYSA-N	0	0	412.562	2.838	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@@H](C)N(c2cccc(C)c2)S(C)(=O)=O)s1	ZINC000225701615	559272276	/nfs/dbraw/zinc/27/22/76/559272276.db2.gz	PYJGLRHQHJMDCN-GFCCVEGCSA-N	0	0	412.562	2.918	40	30		HFEBRN
CCOC(=O)Oc1ccc2c3c1O[C@H]1C(=O)C=C[C@H]4[C@H](C2)N(C(=O)OCC)CC[C@@]314	ZINC000096316330	560053999	/nfs/dbraw/zinc/05/39/99/560053999.db2.gz	OIMGGBNBEIKFKD-GPYTYOPGSA-N	0	0	413.426	2.763	40	30	biogenic,in-vitro	HFEBRN
CCOC(=O)Oc1ccc2c3c1O[C@H]1C(=O)C=C[C@@H]4[C@H](C2)N(C(=O)OCC)CC[C@@]314	ZINC000096316329	560054039	/nfs/dbraw/zinc/05/40/39/560054039.db2.gz	OIMGGBNBEIKFKD-XOMMZODVSA-N	0	0	413.426	2.763	40	30	biogenic,in-vitro	HFEBRN
C=CC(C)(C)[C@]12C=C(OC)C(=O)N3[C@H](C(C)C)C(=O)N[C@]31N(OC)c1ccccc12	ZINC000072320097	560077964	/nfs/dbraw/zinc/07/79/64/560077964.db2.gz	KANZNGGFUBNDNY-YSZBQJHXSA-N	0	0	411.502	2.699	40	30	biogenic,in-vitro	HFEBRN
C=CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(OC)c(Br)cc1OC	ZINC000004696887	560610884	/nfs/dbraw/zinc/61/08/84/560610884.db2.gz	WMKCQHKCHRCFQT-OAHLLOKOSA-N	0	0	411.252	2.823	40	30		HFEBRN
O=[N+]([O-])c1ccc([N-][NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c([N+](=O)[O-])c1	ZINC000409004457	560664171	/nfs/dbraw/zinc/66/41/71/560664171.db2.gz	ADMQBJLEJMWIIB-WQRHYEAKSA-N	0	0	416.350	2.694	40	30		HFEBRN
C#CCOc1ccc(/C=C2/SC(=O)N(CC#C)C2=O)cc1I	ZINC000409048397	560669730	/nfs/dbraw/zinc/66/97/30/560669730.db2.gz	SUQAMGGIMVZXJW-GXDHUFHOSA-N	0	0	423.231	2.973	40	30		HFEBRN
C#CCN1C(=O)S/C(=C/c2ccc(OCC(=O)OC)c(Br)c2)C1=O	ZINC000409048602	560669802	/nfs/dbraw/zinc/66/98/02/560669802.db2.gz	SPPRXHPOKIRTOP-MDWZMJQESA-N	0	0	410.245	2.670	40	30		HFEBRN
C#CCn1cc(/C=C2/NC(=O)N(CC(=O)Nc3ccccc3F)C2=O)c2ccccc21	ZINC000409211052	560695135	/nfs/dbraw/zinc/69/51/35/560695135.db2.gz	MGOTXMCJLCBEFV-XDHOZWIPSA-N	0	0	416.412	2.945	40	30		HFEBRN
O=C(COc1ccc(CN=Nc2ccc(C(F)(F)F)cn2)cc1)N1CCOCC1	ZINC000409252767	560703616	/nfs/dbraw/zinc/70/36/16/560703616.db2.gz	SVNVQAKBWIRLJP-MYKKPKGFSA-N	0	0	408.380	2.784	40	30		HFEBRN
COC(=O)[C@@H](C)Oc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409363748	560715098	/nfs/dbraw/zinc/71/50/98/560715098.db2.gz	UWOVXUSEFRYVOO-LLVKDONJSA-N	0	0	401.806	2.578	40	30		HFEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N3CCCCC3)C2=O)cc1OC	ZINC000106756427	560746062	/nfs/dbraw/zinc/74/60/62/560746062.db2.gz	GXQMLADPEMJSKF-AQTBWJFISA-N	0	0	414.483	2.756	40	30		HFEBRN
C=CCN1CCN([C@H](c2nnnn2Cc2ccc(OC)cc2)c2ccccc2)CC1	ZINC000019556104	560874072	/nfs/dbraw/zinc/87/40/72/560874072.db2.gz	OHMATWKLJODNKJ-QFIPXVFZSA-N	0	0	404.518	2.623	40	30		HFEBRN
C=CCN1CCN([C@H](c2nnnn2Cc2ccc(F)cc2)c2ccccc2OC)CC1	ZINC000020141284	560881597	/nfs/dbraw/zinc/88/15/97/560881597.db2.gz	WFSVWBSCQAXEOT-QFIPXVFZSA-N	0	0	422.508	2.762	40	30		HFEBRN
COc1ccc(OC)c(N([C@@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1	ZINC000220213091	568503510	/nfs/dbraw/zinc/50/35/10/568503510.db2.gz	RHURYPNRWUITDN-AWEZNQCLSA-N	0	0	417.487	2.563	40	30		HFEBRN
CS(=O)(=O)N[C@H](CC(=O)Nc1ccc(C2(C#N)CC2)cc1)c1ccc(F)cc1	ZINC000225943925	568687914	/nfs/dbraw/zinc/68/79/14/568687914.db2.gz	LWDLJOAURNUXNB-GOSISDBHSA-N	0	0	401.463	3.000	40	30		HFEBRN
CCOc1ccc(S(=O)(=O)N(CC)CC(=O)Nc2ccc(CC#N)cc2)cc1	ZINC000226057586	568692295	/nfs/dbraw/zinc/69/22/95/568692295.db2.gz	QQNZUHBWXABXHU-UHFFFAOYSA-N	0	0	401.488	2.801	40	30		HFEBRN
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](CC(=O)NCc3cccs3)C2)c1	ZINC000585095915	568742099	/nfs/dbraw/zinc/74/20/99/568742099.db2.gz	UKUZBYWPWQKYGN-GOSISDBHSA-N	0	0	405.483	2.720	40	30		HFEBRN
CCN(CC)S(=O)(=O)c1ccc(OCC(=O)Nc2cccc(C#N)c2)c(C)c1	ZINC000222817503	568773865	/nfs/dbraw/zinc/77/38/65/568773865.db2.gz	LNYQSYSIEVKQQN-UHFFFAOYSA-N	0	0	401.488	2.915	40	30		HFEBRN
CCCCCCCC(=O)N[C@@H](N[C@@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl	ZINC000003106848	568855867	/nfs/dbraw/zinc/85/58/67/568855867.db2.gz	ADUZMCGYZNVDAN-DGCLKSJQSA-N	0	0	407.791	2.936	40	30		HFEBRN
CCOC(=O)COc1ccc(Br)cc1/C=C1/C(C)=NN(CCC#N)C1=O	ZINC000008397774	568938319	/nfs/dbraw/zinc/93/83/19/568938319.db2.gz	BGPUOMQQIQOPIP-GDNBJRDFSA-N	0	0	420.263	2.906	40	30		HFEBRN
C#CCOc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCCC3)C2=O)cc1OCC	ZINC000009259515	568986167	/nfs/dbraw/zinc/98/61/67/568986167.db2.gz	UTBFODVRBCHLNE-QGOAFFKASA-N	0	0	414.483	2.756	40	30		HFEBRN
C=CCn1c2cc(C)sc2c2cnn(CC(=O)Nc3c(C)nn(C)c3C)c(=O)c21	ZINC000012156917	568993809	/nfs/dbraw/zinc/99/38/09/568993809.db2.gz	TYNUKRZUQDUWGB-UHFFFAOYSA-N	0	0	410.503	2.896	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@H](Cc2ccc(-c3ccncc3)cc2)C1=O	ZINC000019015330	569017684	/nfs/dbraw/zinc/01/76/84/569017684.db2.gz	BMCLLHIRKWSTPX-GOTSBHOMSA-N	0	0	419.525	2.943	40	30		HFEBRN
CCCCCCCCCCCCCCO[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1NC(C)=O	ZINC000584578727	569048691	/nfs/dbraw/zinc/04/86/91/569048691.db2.gz	JLPZXNCGJDELHT-YFNVTMOMSA-N	0	0	417.587	2.648	40	30		HFEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3ccc(C)cc3C)cc2)C1	ZINC000008369177	569340128	/nfs/dbraw/zinc/34/01/28/569340128.db2.gz	MQWQZQFYRXGMNW-GOSISDBHSA-N	0	0	421.497	2.976	40	30		HFEBRN
CN(C)c1ccc(/C=N/NC(=N)S[C@H]2CC(=O)N(Cc3ccccc3)C2=O)cc1	ZINC000104977109	569355350	/nfs/dbraw/zinc/35/53/50/569355350.db2.gz	MQUHVPPOJMAQDN-XNQWGTPPSA-N	0	0	409.515	2.672	40	30		HFEBRN
CCCCOC(=O)c1ccc(NC(=O)Cn2c(C)cc(COC)c(C#N)c2=O)cc1	ZINC000408598733	569385909	/nfs/dbraw/zinc/38/59/09/569385909.db2.gz	AHFCAQMLLQVKKK-UHFFFAOYSA-N	0	0	411.458	2.770	40	30		HFEBRN
COc1cc(/C=N/N2C(=O)[C@H]3[C@H]4C=C[C@@H]([C@@H]3C2=O)C42CC2)cc(Br)c1O	ZINC000009028384	569391303	/nfs/dbraw/zinc/39/13/03/569391303.db2.gz	NHOSSFPJIXFCTK-KAGHNGDTSA-N	0	0	417.259	2.694	40	30		HFEBRN
C#CCOc1c(Br)cc(/C=C2/SC(NC(C)=O)=NC2=O)cc1OCC	ZINC000032111777	518315313	/nfs/dbraw/zinc/31/53/13/518315313.db2.gz	JXNIDIVIAMWZNJ-NTEUORMPSA-N	0	0	423.288	2.966	40	30		HFEBRN
C/C(=N/N)[C@H](C[NH+]1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000104296271	518449096	/nfs/dbraw/zinc/44/90/96/518449096.db2.gz	COLVBLXTZSBAMV-UKMLSDDSSA-N	0	0	421.497	2.914	40	30		HFEBRN
C/C=C/C1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@H](OC(=O)c1c(C)cc(OC)cc1O)C2	ZINC000031168742	518507546	/nfs/dbraw/zinc/50/75/46/518507546.db2.gz	VNQRSFQBEKLVHZ-JNQOSRSFSA-N	0	0	400.427	2.745	40	30	biogenic,in-vitro	HFEBRN
C=CCN(Cc1ccc(C(=O)NCCOC)cc1)S(=O)(=O)c1ccc(C)cc1	ZINC000224476609	518777963	/nfs/dbraw/zinc/77/79/63/518777963.db2.gz	KRPRLQBHKXMKKC-UHFFFAOYSA-N	0	0	402.516	2.748	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cccc(C)c2)S(C)(=O)=O)s1	ZINC000225701644	519088411	/nfs/dbraw/zinc/08/84/11/519088411.db2.gz	PYJGLRHQHJMDCN-LBPRGKRZSA-N	0	0	412.562	2.918	40	30		HFEBRN
CCCCCCCC(=O)O[C@H]1C=C(CO)[C@@](O)(CO)[C@@]2(C)[C@@H](O)CCC(C)(C)[C@H]12	ZINC000067911897	519965487	/nfs/dbraw/zinc/96/54/87/519965487.db2.gz	ROWCOMZNXJCEGO-XMFZQDBWSA-N	0	0	412.567	2.718	40	30	biogenic,in-vitro	HFEBRN
CCOC(=O)C(=O)/C(=C/NC(=S)Nc1c(CC)cccc1CC)C(=O)OCC	ZINC000104302237	520403779	/nfs/dbraw/zinc/40/37/79/520403779.db2.gz	FZKVWISOALOFJA-QINSGFPZSA-N	0	0	406.504	2.677	40	30		HFEBRN
CCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@@H]1c1cccc(OC)c1	ZINC000033936340	520500477	/nfs/dbraw/zinc/50/04/77/520500477.db2.gz	QAMUWEZAPWJTKM-JLBUNGTFSA-N	0	0	413.470	2.871	40	30		HFEBRN
COC(=O)CSc1nc2n(n1)[C@H](c1cccc(O)c1)C1C(=O)C[C@H](C)CC1=N2	ZINC000022608646	523247492	/nfs/dbraw/zinc/24/74/92/523247492.db2.gz	VPIOKDAYSUHOPP-BMLIUANNSA-N	0	0	400.460	2.517	40	30		HFEBRN
COc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318338	524018917	/nfs/dbraw/zinc/01/89/17/524018917.db2.gz	PKGBRBMYIGYRSH-XJUSPUEMSA-N	0	0	416.524	2.606	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2F)cc1	ZINC000032504665	524243927	/nfs/dbraw/zinc/24/39/27/524243927.db2.gz	CUGKPYUFTFJCRZ-SCQYRGFBSA-N	0	0	418.515	2.978	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2c2ccccc2)c1	ZINC000032506207	524336382	/nfs/dbraw/zinc/33/63/82/524336382.db2.gz	PFDDAYZYGRBUCB-ZYGCFWSJSA-N	0	0	400.525	2.839	40	30		HFEBRN
COc1ccc([C@H]2[C@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC	ZINC000035828583	525437291	/nfs/dbraw/zinc/43/72/91/525437291.db2.gz	PIHDTVDPNVAXPG-PWRODBHTSA-N	0	0	400.438	2.716	40	30		HFEBRN
N#Cc1ccccc1NC(=O)Nc1cc(S(=O)(=O)N2CCOCC2)ccc1Cl	ZINC000025355098	526742996	/nfs/dbraw/zinc/74/29/96/526742996.db2.gz	NYCBHLMIJNGQRW-UHFFFAOYSA-N	0	0	420.878	2.877	40	30		HFEBRN
O=[N+]([O-])c1ccc(N=NCCN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	ZINC000104263852	527358587	/nfs/dbraw/zinc/35/85/87/527358587.db2.gz	ZJFKDRQLHABQHQ-IAGONARPSA-N	0	0	418.282	2.815	40	30		HFEBRN
C=CCNC(=O)CN(CCc1ccccc1)S(=O)(=O)c1cc(C)ccc1OC	ZINC000408618824	557535530	/nfs/dbraw/zinc/53/55/30/557535530.db2.gz	GETJBNNWPWONGT-UHFFFAOYSA-N	0	0	402.516	2.539	40	30		HFEBRN
O=C(NOC(=O)c1ccccc1)[C@@H]1CCCC[C@H]1C(=O)NOC(=O)c1ccccc1	ZINC000004706261	557585152	/nfs/dbraw/zinc/58/51/52/557585152.db2.gz	HJPLYZAWLHBHKW-QZTJIDSGSA-N	0	0	410.426	2.569	40	30		HFEBRN
CCOC(=O)C=C(C)NNS(=O)(=O)c1cccc(C(=O)Nc2ccccc2)c1	ZINC000004851953	557606370	/nfs/dbraw/zinc/60/63/70/557606370.db2.gz	OBHDMNRIPXDXSB-KGENOOAVSA-N	0	0	403.460	2.546	40	30		HFEBRN
COCC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1F	ZINC000006435525	557702283	/nfs/dbraw/zinc/70/22/83/557702283.db2.gz	UWHNVRKABOKTQZ-XZXQKEKISA-N	0	0	414.462	2.590	40	30		HFEBRN
CCOc1cc(C=NNc2nc(NCc3ccccc3)nc(N(C)C)n2)ccc1O	ZINC000408718029	557760411	/nfs/dbraw/zinc/76/04/11/557760411.db2.gz	CPKCPEAJBVDUQT-OEAKJJBVSA-N	0	0	407.478	2.522	40	30		HFEBRN
O=C(CSc1nnc(NN=Cc2cccs2)[nH]1)NCCc1ccc(F)cc1	ZINC000020479769	558374988	/nfs/dbraw/zinc/37/49/88/558374988.db2.gz	MUPNDKJNIYPYJT-KEBDBYFISA-N	0	0	404.496	2.902	40	30		HFEBRN
CC(=O)C1=C(C)N=c2sc(=Cc3cccs3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1	ZINC000015188239	558727213	/nfs/dbraw/zinc/72/72/13/558727213.db2.gz	LMBUQKHBDJVUQX-VOMPUTFMSA-N	0	0	423.563	2.952	40	30		HFEBRN
O=C(CN1C(=O)c2ccccc2C1=O)N1C(=O)CS/C1=N\c1ccc(Cl)cc1	ZINC000016524339	558795195	/nfs/dbraw/zinc/79/51/95/558795195.db2.gz	LKPRPDWHLBONJZ-VZCXRCSSSA-N	0	0	413.842	2.726	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000016740944	558803410	/nfs/dbraw/zinc/80/34/10/558803410.db2.gz	WITOUCMTRQHRRB-HKLFTGHQSA-N	0	0	422.450	2.987	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000016740943	558803445	/nfs/dbraw/zinc/80/34/45/558803445.db2.gz	WITOUCMTRQHRRB-RFJJIOGSSA-N	0	0	422.450	2.987	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(Cl)ccc1OC	ZINC000251863234	558943756	/nfs/dbraw/zinc/94/37/56/558943756.db2.gz	OSQBKDSUXJBCCL-GCUXMDGTSA-N	0	0	416.952	2.996	40	30		HFEBRN
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1C(F)(F)F	ZINC000100937912	559142074	/nfs/dbraw/zinc/14/20/74/559142074.db2.gz	YILWHVGTMXIZBP-HKLFTGHQSA-N	0	0	406.451	2.963	40	30		HFEBRN
CC(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000101104061	559143370	/nfs/dbraw/zinc/14/33/70/559143370.db2.gz	QSVLWDMYTHXSGI-LTUGMUNRSA-N	0	0	417.350	2.707	40	30		HFEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000101307462	559145061	/nfs/dbraw/zinc/14/50/61/559145061.db2.gz	DQJKBNDJRJIZPP-GJSVEYNCSA-N	0	0	416.952	2.996	40	30		HFEBRN
Cc1ccccc1N1C(=NC(=O)Cc2ccccc2)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000101311984	559145526	/nfs/dbraw/zinc/14/55/26/559145526.db2.gz	VEQZHRJTAIYHRF-XJUSPUEMSA-N	0	0	400.525	2.839	40	30		HFEBRN
COc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318648	559146383	/nfs/dbraw/zinc/14/63/83/559146383.db2.gz	XEWMXWBCFDRJSC-JDGZLABWSA-N	0	0	416.524	2.539	40	30		HFEBRN
COC(=O)/C=C1\S/C(=N\c2ccc(C(=O)OC)cc2)N(Cc2ccco2)C1=O	ZINC000101585452	559147410	/nfs/dbraw/zinc/14/74/10/559147410.db2.gz	NUYPFICUXCMQCZ-VGWMENCHSA-N	0	0	400.412	2.886	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@]34O[C@@H]4C[C@@]21C	ZINC000118936641	559206787	/nfs/dbraw/zinc/20/67/87/559206787.db2.gz	QEBOBFQKUHEXGB-MWJPOEIKSA-N	0	0	402.487	2.513	40	30		HFEBRN
C#CCN(C)Cc1nc(C2(O)CCN(C(=O)Nc3cccc(F)c3)CC2)cs1	ZINC000225470453	560043175	/nfs/dbraw/zinc/04/31/75/560043175.db2.gz	OXXRASQVYCXISP-UHFFFAOYSA-N	0	0	402.495	2.863	40	30	biogenic,in-vitro	HFEBRN
C=C(CO)[C@H]1Cc2c(ccc3c2O[C@H]2COc4cc(OC)c(OC)cc4[C@H]2C3=O)O1	ZINC000003947514	560597966	/nfs/dbraw/zinc/59/79/66/560597966.db2.gz	ZJMLELXRQUXRIU-TYCQWZJGSA-N	0	0	410.422	2.676	40	30		HFEBRN
Cc1c(C#N)c(NC(=O)c2ccc([N+](=O)[O-])cc2)sc1C(=O)N1CCOCC1	ZINC000005007056	560620640	/nfs/dbraw/zinc/62/06/40/560620640.db2.gz	OHVNVMMNSGRHKA-UHFFFAOYSA-N	0	0	400.416	2.561	40	30		HFEBRN
C/N=C1/S/C(=C\c2cc(I)c(OC)c(OC)c2)C(=O)N1C	ZINC000408844951	560646456	/nfs/dbraw/zinc/64/64/56/560646456.db2.gz	FVKCUFMOKITYPE-VCJMRONBSA-N	0	0	418.256	2.840	40	30		HFEBRN
C#CCn1c(C)c(/C=c2\sc3nc(C)c(CC)c(=O)n3c2=O)c2cc(C)ccc21	ZINC000409041419	560669005	/nfs/dbraw/zinc/66/90/05/560669005.db2.gz	VTUDKCWUCRAMOF-NDENLUEZSA-N	0	0	403.507	2.739	40	30		HFEBRN
C#CCOc1c(Cl)cc(/C=C2/SC(=O)N([C@@H](C)C(=O)OC)C2=O)cc1OC	ZINC000409106297	560678463	/nfs/dbraw/zinc/67/84/63/560678463.db2.gz	RDIFKJLHOUJZCV-RSYJBZMQSA-N	0	0	409.847	2.958	40	30		HFEBRN
COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccc(OC)c(Br)c1	ZINC000409143413	560684238	/nfs/dbraw/zinc/68/42/38/560684238.db2.gz	CANFZLGKCLHGLC-AWEZNQCLSA-N	0	0	408.248	2.922	40	30		HFEBRN
C=CCOc1ccc(/C=C2/NC(=O)N(CC=C)C2=O)cc1I	ZINC000409145969	560684684	/nfs/dbraw/zinc/68/46/84/560684684.db2.gz	RKZAPDZRCMKSDC-JLHYYAGUSA-N	0	0	410.211	2.935	40	30		HFEBRN
O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)NC[C@@H]1CCCO1	ZINC000409185627	560688903	/nfs/dbraw/zinc/68/89/03/560688903.db2.gz	NOCLFOKLIGRTBG-QMFLXTPQSA-N	0	0	412.515	2.681	40	30		HFEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)NCCCOC)C2=O)cc1Cl	ZINC000409201721	560693128	/nfs/dbraw/zinc/69/31/28/560693128.db2.gz	NNAAWXMFSRLZOP-WJDWOHSUSA-N	0	0	422.890	2.541	40	30		HFEBRN
C#CCOc1ccc(/C=C2\SC(=O)N(CC(=O)N(CC)CC)C2=O)cc1OC	ZINC000409212652	560695716	/nfs/dbraw/zinc/69/57/16/560695716.db2.gz	RHIXMCAGCBSWHB-ATVHPVEESA-N	0	0	402.472	2.612	40	30		HFEBRN
COc1cc(C=NN2C(=O)CSC2=S)cc(I)c1OC	ZINC000409339850	560711024	/nfs/dbraw/zinc/71/10/24/560711024.db2.gz	LQBMRTJSMSEJSX-RZNTYIFUSA-N	0	0	422.269	2.503	40	30		HFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(OCCC)cc3)N2N1	ZINC000588226144	560743072	/nfs/dbraw/zinc/74/30/72/560743072.db2.gz	JBKMVKHMVRMGFB-FQEVSTJZSA-N	0	0	406.511	2.538	40	30		HFEBRN
N=C(NN=Cc1ccccc1F)S[C@H]1CC(=O)N(c2cccc([N+](=O)[O-])c2)C1=O	ZINC000018153505	560871182	/nfs/dbraw/zinc/87/11/82/560871182.db2.gz	OWSGZPBDJXYISN-LKKXKRCMSA-N	0	0	415.406	2.657	40	30		HFEBRN
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3cccc(C#N)c3)C2)cc1C	ZINC000260731178	568736869	/nfs/dbraw/zinc/73/68/69/568736869.db2.gz	DFNHKRQJRXIJGI-KRWDZBQOSA-N	0	0	413.499	2.915	40	30		HFEBRN
CCOC(=O)c1n[nH]cc1CN1CCC[C@@H]1c1ccnc(Nc2ccc(C#N)nc2)n1	ZINC000585293033	568746673	/nfs/dbraw/zinc/74/66/73/568746673.db2.gz	CJRHXKCHHKPVIR-GOSISDBHSA-N	0	0	418.461	2.724	40	30		HFEBRN
CCn1cc(Cl)c(/C=N/n2c(C)nnc2SCn2nc(C)c([N+](=O)[O-])c2C)n1	ZINC000002733051	568931630	/nfs/dbraw/zinc/93/16/30/568931630.db2.gz	ZUGNGDXWURMZCI-UBKPWBPPSA-N	0	0	423.890	2.810	40	30		HFEBRN
COc1ccc(/C=N/c2cnn(C)c2C(N)=O)cc1COc1ccc2c(c1)OCO2	ZINC000101648492	568936402	/nfs/dbraw/zinc/93/64/02/568936402.db2.gz	IQMABNBLYUAJFX-NUGSKGIGSA-N	0	0	408.414	2.586	40	30		HFEBRN
CCOc1ccc(C(=O)C2C(C(=O)OC)=Nc3nnnn3[C@@H]2c2ccc(F)cc2)cc1	ZINC000010232111	568940906	/nfs/dbraw/zinc/94/09/06/568940906.db2.gz	ZBMNBRGKHWYUPP-GOSISDBHSA-N	0	0	423.404	2.536	40	30		HFEBRN
C=CCn1c(=O)c2c(nc3n2[C@H](C)C(C)=NN3C/C=C/c2ccccc2)n(C)c1=O	ZINC000010335382	568988842	/nfs/dbraw/zinc/98/88/42/568988842.db2.gz	ZRKKWNHWUJUBMS-ONOODXEBSA-N	0	0	404.474	2.553	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000015609224	569005018	/nfs/dbraw/zinc/00/50/18/569005018.db2.gz	ORPXOECWHCLYHH-UHFFFAOYSA-N	0	0	413.499	2.639	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@@H](Cc2ccccc2-c2cccnc2)C1=O	ZINC000019015613	569017793	/nfs/dbraw/zinc/01/77/93/569017793.db2.gz	VAEHBNGIPIGQFL-FYYLOGMGSA-N	0	0	419.525	2.943	40	30		HFEBRN
C=CCOc1ccc(NC(=O)c2ccc(C)c(S(=O)(=O)N3CCOCC3)c2)cc1	ZINC000218519774	569039204	/nfs/dbraw/zinc/03/92/04/569039204.db2.gz	ZMNDHMGDLZTPHL-UHFFFAOYSA-N	0	0	416.499	2.833	40	30		HFEBRN
C=CCNC(=O)CN(C1CCCCC1)S(=O)(=O)c1ccc(OC)c(Cl)c1	ZINC000033788386	569351428	/nfs/dbraw/zinc/35/14/28/569351428.db2.gz	AIYLFEYKCFJCQW-UHFFFAOYSA-N	0	0	400.928	2.974	40	30		HFEBRN
COC(=O)c1ccc(CN2C(=O)N/C(=C\c3cc(Cl)ccc3OCC#N)C2=O)o1	ZINC000108036743	569353289	/nfs/dbraw/zinc/35/32/89/569353289.db2.gz	KLMYELRLLNENBN-ZROIWOOFSA-N	0	0	415.789	2.715	40	30		HFEBRN
C=CCOc1c(I)cc(/C=N\NC(=S)NCC)cc1OC	ZINC000108154137	569362798	/nfs/dbraw/zinc/36/27/98/569362798.db2.gz	OKNAWWLCMMICEP-MFOYZWKCSA-N	0	0	419.288	2.683	40	30		HFEBRN
COc1ccc(C(=O)N2CCN(c3ccc(N)cc3C#N)CC2)cc1Br	ZINC000070462153	569410638	/nfs/dbraw/zinc/41/06/38/569410638.db2.gz	DYARUDKYXRHVGF-UHFFFAOYSA-N	0	0	415.291	2.874	40	30		HFEBRN
C=CCOc1ccc(C(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1	ZINC000029974171	519027295	/nfs/dbraw/zinc/02/72/95/519027295.db2.gz	FGAWWZWLQPVMAB-UHFFFAOYSA-N	0	0	400.500	2.707	40	30		HFEBRN
C=CCOc1cccc(NC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1	ZINC000220413565	519056961	/nfs/dbraw/zinc/05/69/61/519056961.db2.gz	XURUJLSWKUCFQH-AWEZNQCLSA-N	0	0	419.459	2.953	40	30		HFEBRN
C=CCn1c(SCC(=O)Nc2ccc3c(c2)OCO3)nnc1-c1cnn(CC)c1	ZINC000036631365	519221039	/nfs/dbraw/zinc/22/10/39/519221039.db2.gz	RQRZSEIFZSIITD-UHFFFAOYSA-N	0	0	412.475	2.807	40	30		HFEBRN
CCCOC(=O)C1=C(C)NC2=C(C(=O)[C@@H](C(=O)OC)[C@H](C)C2)[C@H]1c1ccc(O)cc1	ZINC000033834347	520210004	/nfs/dbraw/zinc/21/00/04/520210004.db2.gz	IBZZJWFXJTYKFS-LWLIDHTLSA-N	0	0	413.470	2.958	40	30		HFEBRN
CCOP(=O)(OCC)/C(=N\OC(=O)c1ccccc1Br)C(N)=O	ZINC000033351927	520243228	/nfs/dbraw/zinc/24/32/28/520243228.db2.gz	ACGXWCFUHSBTCG-VBKFSLOCSA-N	0	0	407.157	2.671	40	30		HFEBRN
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	ZINC000224806527	520773804	/nfs/dbraw/zinc/77/38/04/520773804.db2.gz	IGHYALRTDAXMCZ-UHFFFAOYSA-N	0	0	418.471	2.528	40	30		HFEBRN
CCOC(=O)c1ccc(N2C(=O)[C@H]3[C@H](C#N)N4C=Cc5ccccc5[C@@H]4[C@@H]3C2=O)cc1	ZINC000026946375	521485021	/nfs/dbraw/zinc/48/50/21/521485021.db2.gz	AGXHHOGQOGPILH-UWHLTILDSA-N	0	0	413.433	2.902	40	30		HFEBRN
CCOC(=O)c1sc(NC(=S)NC(=O)c2ccc3c(c2)OCO3)c(C#N)c1C	ZINC000032126789	521615512	/nfs/dbraw/zinc/61/55/12/521615512.db2.gz	OTHYQDKWRAFHJP-UHFFFAOYSA-N	0	0	417.468	2.960	40	30		HFEBRN
COC(=O)CSc1nc2n(n1)[C@@H](c1cccc(O)c1)C1C(=O)C[C@H](C)CC1=N2	ZINC000022608649	523248117	/nfs/dbraw/zinc/24/81/17/523248117.db2.gz	VPIOKDAYSUHOPP-QGHHPUGFSA-N	0	0	400.460	2.517	40	30		HFEBRN
COC(=O)[C@@H](NC(=O)c1ccc(-n2cccn2)c(C#Cc2cccnc2)c1)C(C)C	ZINC000019445275	523619339	/nfs/dbraw/zinc/61/93/39/523619339.db2.gz	RCRLGAOFPRJKCQ-NRFANRHFSA-N	0	0	402.454	2.595	40	30		HFEBRN
Cc1cccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2)c1	ZINC000032506203	524336106	/nfs/dbraw/zinc/33/61/06/524336106.db2.gz	PFDDAYZYGRBUCB-XJUSPUEMSA-N	0	0	400.525	2.839	40	30		HFEBRN
COc1ccc(N2/C(=N\C(=O)C(C)(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1Cl	ZINC000032507653	524380271	/nfs/dbraw/zinc/38/02/71/524380271.db2.gz	NFOSNHFWFLLFLN-DGJUHVGCSA-N	0	0	416.952	2.996	40	30		HFEBRN
O=S1(=O)C[C@@H](N2CCOCC2)C2=C(O1)c1sc(-c3ccccc3)nc1CC2	ZINC000031771779	527314175	/nfs/dbraw/zinc/31/41/75/527314175.db2.gz	PUVHZQOWCLHURM-MRXNPFEDSA-N	0	0	404.513	2.528	40	30		HFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)c1ccccc1	ZINC000032634778	527661197	/nfs/dbraw/zinc/66/11/97/527661197.db2.gz	AEXCZVSWPDVSJB-WYTBLWCZSA-N	0	0	408.451	2.880	40	30		HFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(F)cc1F)c1ccccc1	ZINC000032634776	527662017	/nfs/dbraw/zinc/66/20/17/527662017.db2.gz	AEXCZVSWPDVSJB-MYCJLDDUSA-N	0	0	408.451	2.880	40	30		HFEBRN
O=C1C(=O)C(Br)(Br)C(Br)=C1Br	ZINC000001618058	557276412	/nfs/dbraw/zinc/27/64/12/557276412.db2.gz	RSKJTAAOMZSDTP-UHFFFAOYSA-N	0	0	411.669	2.626	40	30		HFEBRN
C=CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OC	ZINC000408565305	557463545	/nfs/dbraw/zinc/46/35/45/557463545.db2.gz	JLFHIBPJUGTFJG-ZAOYMGCJSA-N	0	0	409.442	2.782	40	30		HFEBRN
C=CCOc1cccc(NC(=O)CN(c2cc(OC)ccc2OC)S(C)(=O)=O)c1	ZINC000408606600	557518591	/nfs/dbraw/zinc/51/85/91/557518591.db2.gz	KZRGHYFLOIMBTC-UHFFFAOYSA-N	0	0	420.487	2.673	40	30		HFEBRN
FC(F)(F)c1ccc(CN=Nc2nc(N3CCCC3)nc(N3CCOCC3)n2)cc1	ZINC000005344374	557645832	/nfs/dbraw/zinc/64/58/32/557645832.db2.gz	IWNIHYPHVVCDHU-YDZHTSKRSA-N	0	0	421.427	2.773	40	30		HFEBRN
C=CCOc1ccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)cc1	ZINC000408700935	557726259	/nfs/dbraw/zinc/72/62/59/557726259.db2.gz	OOMBFYXEJMPNTA-UHFFFAOYSA-N	0	0	416.499	2.833	40	30		HFEBRN
CC/N=c1\scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc([N+](=O)[O-])c1	ZINC000007655210	557754087	/nfs/dbraw/zinc/75/40/87/557754087.db2.gz	GLIYVFBLTIKKQQ-JOJRYIPASA-N	0	0	411.443	2.732	40	30		HFEBRN
COc1cc(C=NNC(N)=N[N+](=O)[O-])ccc1Oc1c(F)c(F)c(F)c(F)c1F	ZINC000408735160	557801920	/nfs/dbraw/zinc/80/19/20/557801920.db2.gz	KREZTPGIYJGXFM-RREIPUBJSA-N	0	0	419.266	2.823	40	30		HFEBRN
Cc1cc(C)nc(N=C(NCCc2c[nH]cn2)NC(=O)C=Cc2ccccc2C)n1	ZINC000014729865	558664981	/nfs/dbraw/zinc/66/49/81/558664981.db2.gz	KXBASMROXXCIMM-CMDGGOBGSA-N	0	0	403.490	2.965	40	30		HFEBRN
COc1cc(/C=N/n2nnnc2N)cc(Br)c1OCc1ccc(F)cc1	ZINC000016195506	558778157	/nfs/dbraw/zinc/77/81/57/558778157.db2.gz	LVVMBRZSPYOIGE-DNTJNYDQSA-N	0	0	421.230	2.627	40	30		HFEBRN
COc1cc(/C=N/N2C(=O)[C@@H]3[C@@H](C2=O)[C@@H]2C=C[C@H]3CC2)cc(Br)c1OC	ZINC000016677493	558798954	/nfs/dbraw/zinc/79/89/54/558798954.db2.gz	WVPXDLOYWIDJSQ-WVRZTESPSA-N	0	0	419.275	2.997	40	30		HFEBRN
COc1ccc(Cl)cc1NC(=O)CSc1sc2c([nH]c(=O)[nH]c2=O)c1C#N	ZINC000013568743	558843965	/nfs/dbraw/zinc/84/39/65/558843965.db2.gz	XPWHDTDPBXAZTN-UHFFFAOYSA-N	0	0	422.875	2.955	40	30		HFEBRN
N#Cc1c(SCC(=O)Nc2nc3ccccc3s2)sc2c1[nH]c(=O)[nH]c2=O	ZINC000013568755	558843981	/nfs/dbraw/zinc/84/39/81/558843981.db2.gz	SKNDYSPOYBZCPU-UHFFFAOYSA-N	0	0	415.481	2.902	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@H](C)N(c2ccc(C)cc2)S(C)(=O)=O)s1	ZINC000223200200	559111355	/nfs/dbraw/zinc/11/13/55/559111355.db2.gz	RQGOPUKSNLVLQZ-LBPRGKRZSA-N	0	0	412.562	2.918	40	30		HFEBRN
COc1cc(/C=N/c2ccc(N3CCOCC3)c(Cl)c2)ccc1OCC(N)=O	ZINC000100384183	559134666	/nfs/dbraw/zinc/13/46/66/559134666.db2.gz	UNEZKMHVRBBNMT-FSJBWODESA-N	0	0	403.866	2.800	40	30		HFEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101301340	559144582	/nfs/dbraw/zinc/14/45/82/559144582.db2.gz	PTNFQYGSXNNQOE-ZNWLFMFGSA-N	0	0	407.561	2.544	40	30		HFEBRN
CCN(CC)c1ccc(N2/C(=N\C(=O)C(C)C)S[C@H]3CS(=O)(=O)C[C@H]32)cc1	ZINC000101301495	559144604	/nfs/dbraw/zinc/14/46/04/559144604.db2.gz	XYELVXZVUQPNJA-YTLYVFJMSA-N	0	0	409.577	2.790	40	30		HFEBRN
CCCCOc1cccc(N2/C(=N\C(=O)C3CC3)S[C@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101310456	559145367	/nfs/dbraw/zinc/14/53/67/559145367.db2.gz	RCLTVWNGVZGVGK-UOOAFGRTSA-N	0	0	408.545	2.877	40	30		HFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(C(F)(F)F)c1)C1CC1	ZINC000101311433	559145504	/nfs/dbraw/zinc/14/55/04/559145504.db2.gz	VLAPYUISKPAMPQ-RFJJIOGSSA-N	0	0	404.435	2.717	40	30		HFEBRN
Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101312394	559145640	/nfs/dbraw/zinc/14/56/40/559145640.db2.gz	PHELIRSUPWYJJN-ZYGCFWSJSA-N	0	0	416.524	2.675	40	30		HFEBRN
Cc1cccc(N2C(=NC(=O)Cc3ccc(F)cc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101312450	559145685	/nfs/dbraw/zinc/14/56/85/559145685.db2.gz	YQSNXQQWPQRUGG-LNQCCUSDSA-N	0	0	418.515	2.978	40	30		HFEBRN
O=C1N(C[C@H]2CO2)[C@H](c2ccccc2)N2C(=O)N(C[C@H]3CO3)[C@@H](c3ccccc3)N12	ZINC000102665594	559151738	/nfs/dbraw/zinc/15/17/38/559151738.db2.gz	JNKSXJHURXOFMG-LWYYNNOASA-N	0	0	406.442	2.572	40	30		HFEBRN
O=[N+]([O-])c1ccc(CN=Nc2nnc(-c3ccc([N+](=O)[O-])cc3[N+](=O)[O-])s2)o1	ZINC000104041115	559157463	/nfs/dbraw/zinc/15/74/63/559157463.db2.gz	MCQZGLJSOALPEI-MKMNVTDBSA-N	0	0	405.308	2.969	40	30		HFEBRN
C=CCSc1nnc(NC(=O)CN(c2ccc(C)c(C)c2)S(C)(=O)=O)s1	ZINC000225804111	559272311	/nfs/dbraw/zinc/27/23/11/559272311.db2.gz	SFMXVPCOBAZOBT-UHFFFAOYSA-N	0	0	412.562	2.838	40	30		HFEBRN
C=CC(C)(C)[C@]12C=C(OC)C(=O)N3[C@H](C(C)C)C(=O)N[C@@]31N(OC)c1ccccc12	ZINC000072320095	560077967	/nfs/dbraw/zinc/07/79/67/560077967.db2.gz	KANZNGGFUBNDNY-SXSPYAJSSA-N	0	0	411.502	2.699	40	30	biogenic,in-vitro	HFEBRN
COc1cc(/C=N/NS(=O)(=O)c2cc(C)ccc2C)cc(OC)c1OC(C)=O	ZINC000003333899	560593448	/nfs/dbraw/zinc/59/34/48/560593448.db2.gz	NMRLPSNROHTQFS-RGVLZGJSSA-N	0	0	406.460	2.558	40	30		HFEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@@H](C(=O)NC1CCCC1)c1cccs1	ZINC000004875839	560614406	/nfs/dbraw/zinc/61/44/06/560614406.db2.gz	NXLLYOZQHGUAKR-LJQANCHMSA-N	0	0	415.515	2.886	40	30		HFEBRN
C=CCn1c(C)cn2c1nc1c2c(=O)n(Cc2ccc(Cl)c(Cl)c2)c(=O)n1C	ZINC000006444618	560631713	/nfs/dbraw/zinc/63/17/13/560631713.db2.gz	VMBXVHFDDKSTTF-UHFFFAOYSA-N	0	0	418.284	2.999	40	30		HFEBRN
CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1OS(=O)(=O)c1ccccc1	ZINC000408887910	560650403	/nfs/dbraw/zinc/65/04/03/560650403.db2.gz	UVMVUZRQUGIRJZ-VXLYETTFSA-N	0	0	413.908	2.674	40	30		HFEBRN
COC(=O)C1=C(C)NC(=Cc2ccc(OCC(=O)N[C@H](C)c3ccccc3)cc2)C1=O	ZINC000408984032	560661936	/nfs/dbraw/zinc/66/19/36/560661936.db2.gz	HTWGFTUWKWESTC-OOWUWCJESA-N	0	0	420.465	2.903	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O	ZINC000409133815	560682073	/nfs/dbraw/zinc/68/20/73/560682073.db2.gz	QKMYDMZBXDHPRG-UHFFFAOYSA-N	0	0	415.515	2.624	40	30		HFEBRN
C=CCOc1ccc([C@@H]2N=c3ccccc3=C3C(=O)N=C(SCCCC)NN32)cc1	ZINC000588227006	560743340	/nfs/dbraw/zinc/74/33/40/560743340.db2.gz	DVNYHUIVQSYCGD-OAQYLSRUSA-N	0	0	420.538	2.928	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)C[C@@H](c3ccco3)C2)[C@@]12c1ccccc1NC2=O	ZINC000009926786	560760659	/nfs/dbraw/zinc/76/06/59/560760659.db2.gz	CKTSZENEGAGBOA-SPSFWMDKSA-N	0	0	420.421	2.634	40	30		HFEBRN
CCOC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@]12c1ccccc1N(CC)C2=O	ZINC000010339249	560768356	/nfs/dbraw/zinc/76/83/56/560768356.db2.gz	NGLFBEYHRUOSCN-QHCPKHFHSA-N	0	0	410.470	2.698	40	30		HFEBRN
CC(C)CCn1c(NN=Cc2c(F)cccc2Cl)nc2c1c(=O)n(C)c(=O)n2C	ZINC000012558813	560781675	/nfs/dbraw/zinc/78/16/75/560781675.db2.gz	HMVQXPQPVSDCBM-LSHDLFTRSA-N	0	0	420.876	2.718	40	30		HFEBRN
CCOc1cc([C@@H]2C(C(=O)c3ccccc3)=C(O)C(=O)N2CC(=O)OC)ccc1O	ZINC000017751931	560869892	/nfs/dbraw/zinc/86/98/92/560869892.db2.gz	ZUMBGWIZYFJSJA-LJQANCHMSA-N	0	0	411.410	2.542	40	30		HFEBRN
CC(C)Oc1cccc(N(CC(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)c1	ZINC000220104670	568502306	/nfs/dbraw/zinc/50/23/06/568502306.db2.gz	UCEOKANQLROQKJ-UHFFFAOYSA-N	0	0	401.488	2.945	40	30		HFEBRN
CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1cccc(OC)c1)S(C)(=O)=O	ZINC000220617825	568507527	/nfs/dbraw/zinc/50/75/27/568507527.db2.gz	NHYVGIMKKLVXPV-LJQANCHMSA-N	0	0	401.488	2.945	40	30		HFEBRN
CC[C@@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O	ZINC000220644087	568507829	/nfs/dbraw/zinc/50/78/29/568507829.db2.gz	FSYYBZIKJUYSED-IBGZPJMESA-N	0	0	401.488	2.945	40	30		HFEBRN
COc1ccc(Cl)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(CC#N)cc1	ZINC000226075666	568693032	/nfs/dbraw/zinc/69/30/32/568693032.db2.gz	IORQFXWIKXAOCG-UHFFFAOYSA-N	0	0	407.879	2.674	40	30		HFEBRN
COc1ccc(S(=O)(=O)N2CCC(C(=O)Nc3cccc(C#N)c3)CC2)cc1C	ZINC000226080606	568693374	/nfs/dbraw/zinc/69/33/74/568693374.db2.gz	TVZHXBYYXGNUHJ-UHFFFAOYSA-N	0	0	413.499	2.915	40	30		HFEBRN
Cc1nc(Nc2ncc(C#N)s2)ccc1C[C@@H]1COCCN(C(=O)N(C)C)C1	ZINC000257324013	568811478	/nfs/dbraw/zinc/81/14/78/568811478.db2.gz	WMVAMCKWUYDQNF-AWEZNQCLSA-N	0	0	400.508	2.634	40	30		HFEBRN
C=CCNC(=O)[C@@H]1CC(=O)N(c2ccc(OCC(=O)Nc3c(C)cccc3C)cc2)C1	ZINC000004559329	568963740	/nfs/dbraw/zinc/96/37/40/568963740.db2.gz	DTSULTFAWMVPDZ-GOSISDBHSA-N	0	0	421.497	2.976	40	30		HFEBRN
C=CCOc1ccccc1CN1CCc2c(nc(N3C[C@@H](C)O[C@@H](C)C3)[nH]c2=O)C1	ZINC000012182620	568993729	/nfs/dbraw/zinc/99/37/29/568993729.db2.gz	OALNIHBRNXDDHA-CALCHBBNSA-N	0	0	410.518	2.507	40	30		HFEBRN
O=C(CN1C(=O)NC2(CCCCC2)C1=O)NC1(C#Cc2nccs2)CCCCC1	ZINC000012234108	568994383	/nfs/dbraw/zinc/99/43/83/568994383.db2.gz	RNQAJWKQMPLDBX-UHFFFAOYSA-N	0	0	414.531	2.568	40	30		HFEBRN
C=CCNC(=O)[C@]1(Cc2ccccc2-c2cccnc2)CN(C(=O)C(C)C)CCO1	ZINC000019085879	569017615	/nfs/dbraw/zinc/01/76/15/569017615.db2.gz	QVIXPDQYJMVQPY-DEOSSOPVSA-N	0	0	407.514	2.847	40	30		HFEBRN
CCOc1cc(C=NNc2nc(O)cs2)ccc1OC(=O)c1ccc(F)cc1	ZINC000006537619	569333271	/nfs/dbraw/zinc/33/32/71/569333271.db2.gz	JAGIQQOWUFHUIC-UFFVCSGVSA-N	0	0	401.419	2.997	40	30		HFEBRN
C#CCOc1ccc(/C=C2\NC(=O)N(Cc3ccc(C(=O)OC)o3)C2=O)cc1Cl	ZINC000107703967	569352881	/nfs/dbraw/zinc/35/28/81/569352881.db2.gz	PWYGBDCQRFSOEV-GDNBJRDFSA-N	0	0	414.801	2.825	40	30		HFEBRN
COc1cccc(CN2C[C@@]3(F)CN(Cc4ccc(F)c(C#N)c4)C[C@@]3(F)C2=O)c1	ZINC000306134898	569386244	/nfs/dbraw/zinc/38/62/44/569386244.db2.gz	OAZRUNCEFQCPJO-FCHUYYIVSA-N	0	0	415.415	2.981	40	30		HFEBRN
Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2CCCc2ccccc2)cc1	ZINC000012558775	569401891	/nfs/dbraw/zinc/40/18/91/569401891.db2.gz	ALJGHMCFAHISCX-BUVRLJJBSA-N	0	0	416.485	2.811	40	30		HFEBRN
N#Cc1cc([N+](=O)[O-])ccc1N1CCN(C(=O)c2cncc(Br)c2)CC1	ZINC000070462157	569410648	/nfs/dbraw/zinc/41/06/48/569410648.db2.gz	JKNTWDKUELJZRX-UHFFFAOYSA-N	0	0	416.235	2.586	40	30		HFEBRN
N#Cc1ccc(NC(=S)N[C@H]2CO[C@@H]3[C@H](OC(=O)Nc4ccccc4)CO[C@H]23)cc1	ZINC000003841717	291227513	/nfs/dbraw/zinc/22/75/13/291227513.db2.gz	JPCXKDGCRKWFMC-WJFTUGDTSA-N	0	0	424.482	2.628	40	30	biogenic,in-vitro	HFEBRN
Cc1ccc(Cn2c(N=NC(C)c3ccccc3)nc3c2c(=O)[nH]c(=O)n3C)cc1	ZINC000026675907	518453451	/nfs/dbraw/zinc/45/34/51/518453451.db2.gz	PMYNRLFLXHDAKR-MYYYXRDXSA-N	0	0	402.458	2.616	40	30		HFEBRN
C=CCOc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCOCC3)cc2)cc1	ZINC000225561281	519039926	/nfs/dbraw/zinc/03/99/26/519039926.db2.gz	ZYFDZAGDIDJRCZ-UHFFFAOYSA-N	0	0	402.472	2.525	40	30		HFEBRN
CC(C)CC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000032504016	519572653	/nfs/dbraw/zinc/57/26/53/519572653.db2.gz	XJSYKIOABFBMNM-IUTYPILCSA-N	0	0	400.953	2.983	40	30		HFEBRN
CC(=O)OCC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H]3C[C@]12[C@H](O)O3	ZINC000077270718	519755360	/nfs/dbraw/zinc/75/53/60/519755360.db2.gz	JUHQUIOIVOVZQG-KCDUJHNQSA-N	0	0	402.487	2.574	40	30	in-vitro	HFEBRN
CC(C)c1ccc(N2/C(=N/C(=O)[C@H]3CCCO3)S[C@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000105350271	519836674	/nfs/dbraw/zinc/83/66/74/519836674.db2.gz	BBGUOQWKORCLHO-FDPWKOJSSA-N	0	0	408.545	2.590	40	30		HFEBRN
CCCC1=CC2=C(CO1)C(=O)[C@@](C)(O)[C@H](OC(=O)c1c(C)cc(OC)cc1O)C2	ZINC000035465742	519893523	/nfs/dbraw/zinc/89/35/23/519893523.db2.gz	PHCSXGHZIAKXHR-GCJKJVERSA-N	0	0	402.443	2.969	40	30	biogenic,in-vitro	HFEBRN
CC(C)n1cc(C=NNc2nnc(SCC(=O)N[C@H](C)c3ccccc3)[nH]2)cn1	ZINC000020910434	519930314	/nfs/dbraw/zinc/93/03/14/519930314.db2.gz	YTMLBDCJIOBADF-UMXKZIAQSA-N	0	0	412.523	2.998	40	30		HFEBRN
CCOc1ccc(/C=C2/NC(=S)N(/C=C3\C(=O)Oc4ccccc4C3=O)C2=O)cc1	ZINC000034074211	520848166	/nfs/dbraw/zinc/84/81/66/520848166.db2.gz	WOXYIOOGPNCFDA-MZHGBXRNSA-N	0	0	420.446	2.829	40	30		HFEBRN
COc1cc(/C=N/N2C(=O)[C@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3CC2)cc(Br)c1OC	ZINC000036007111	521988414	/nfs/dbraw/zinc/98/84/14/521988414.db2.gz	WVPXDLOYWIDJSQ-XBCPNKJWSA-N	0	0	419.275	2.997	40	30		HFEBRN
COC(=O)CSc1nc2n(n1)[C@H](c1ccc(F)cc1)C1C(=O)C[C@H](C)CC1=N2	ZINC000022608598	523247502	/nfs/dbraw/zinc/24/75/02/523247502.db2.gz	RTSKPVXNXJELLV-BMLIUANNSA-N	0	0	402.451	2.950	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(Cl)ccc1OC	ZINC000032634510	523821297	/nfs/dbraw/zinc/82/12/97/523821297.db2.gz	OSQBKDSUXJBCCL-PXXXZTOQSA-N	0	0	416.952	2.996	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2Cc2ccccc2)cc1	ZINC000032504718	524243300	/nfs/dbraw/zinc/24/33/00/524243300.db2.gz	KWDDQKAUXPGSGY-YTCPRFGJSA-N	0	0	414.552	2.835	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2c2ccccc2F)cc1	ZINC000032504659	524244070	/nfs/dbraw/zinc/24/40/70/524244070.db2.gz	CUGKPYUFTFJCRZ-UGJKGHESSA-N	0	0	418.515	2.978	40	30		HFEBRN
Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101312399	524531911	/nfs/dbraw/zinc/53/19/11/524531911.db2.gz	PHELIRSUPWYJJN-JDGZLABWSA-N	0	0	416.524	2.675	40	30		HFEBRN
O=C(CN1C(=O)NC2(CCCCC2)C1=O)N1CCCS/C1=N\c1ccccc1	ZINC000023080203	526712677	/nfs/dbraw/zinc/71/26/77/526712677.db2.gz	IJIWLHRLFLEXFW-VZCXRCSSSA-N	0	0	400.504	2.894	40	30		HFEBRN
O=C(/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC(F)(F)F)cc1)C1CC1	ZINC000101315681	527660726	/nfs/dbraw/zinc/66/07/26/527660726.db2.gz	GUGCKBVPENKQTQ-JVBYBSERSA-N	0	0	420.434	2.597	40	30		HFEBRN
CC(=O)Nc1ccc(/C=N/N2CCN(/N=C/c3ccc(NC(C)=O)cc3)CC2)cc1	ZINC000001700719	557281737	/nfs/dbraw/zinc/28/17/37/557281737.db2.gz	FQDZUNHXALYAAI-DFEHQXHXSA-N	0	0	406.490	2.589	40	30		HFEBRN
COC(=O)C1=C(C(=O)c2ccc(C)cc2)[C@@H](c2ccccc2[N+](=O)[O-])N2NN=NC2=N1	ZINC000035147407	557451770	/nfs/dbraw/zinc/45/17/70/557451770.db2.gz	SQLWXOOKIISLSA-QGZVFWFLSA-N	0	0	420.385	2.811	40	30		HFEBRN
C#CCOc1ccc([C@@H]2CN(C)[C@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1OCC	ZINC000408563388	557452045	/nfs/dbraw/zinc/45/20/45/557452045.db2.gz	AIIBSRQUIBKIJO-JFJYTDJESA-N	0	0	421.453	2.619	40	30		HFEBRN
C/C(=N\N)[C@H](C[NH+]1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000005831758	557676705	/nfs/dbraw/zinc/67/67/05/557676705.db2.gz	COLVBLXTZSBAMV-WFUUKNASSA-N	0	0	421.497	2.914	40	30		HFEBRN
CCSc1nnc(NC(=O)CSc2nnc(NN=Cc3ccc(C)o3)[nH]2)s1	ZINC000020191027	558344516	/nfs/dbraw/zinc/34/45/16/558344516.db2.gz	MLGKKXFKDFGNTI-GIDUJCDVSA-N	0	0	424.537	2.846	40	30		HFEBRN
CCOC(=O)COc1ccc(/C=N/NCc2ccc(OC)c(OC)c2)cc1OC	ZINC000020196407	558345504	/nfs/dbraw/zinc/34/55/04/558345504.db2.gz	RKVFEAODGSZEIK-YDZHTSKRSA-N	0	0	402.447	2.778	40	30		HFEBRN
O=C(NOC(=O)c1ccccc1)[C@H]1CCCC[C@@H]1C(=O)NOC(=O)c1ccccc1	ZINC000016990523	558811085	/nfs/dbraw/zinc/81/10/85/558811085.db2.gz	HJPLYZAWLHBHKW-ROUUACIJSA-N	0	0	410.426	2.569	40	30		HFEBRN
CCCCCCCC(=O)O[C@@H]1[C@H]2[C@@H](CC1(C)C)C(=O)[C@]13O[C@H]1C(=O)[C@]1(CO1)[C@]23C	ZINC000085954141	559057959	/nfs/dbraw/zinc/05/79/59/559057959.db2.gz	WEFMOIXWHANDPP-LPZKKUBBSA-N	0	0	404.503	2.999	40	30		HFEBRN
CCCCCCCC(=O)N[C@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl	ZINC000098048287	559126216	/nfs/dbraw/zinc/12/62/16/559126216.db2.gz	ADUZMCGYZNVDAN-AAEUAGOBSA-N	0	0	407.791	2.936	40	30		HFEBRN
CN(CCC#N)C(=O)c1csc(Nc2cccc([C@@H]3CCCN(CC#N)C3)n2)n1	ZINC000585294339	559127079	/nfs/dbraw/zinc/12/70/79/559127079.db2.gz	PZTXYBBBDSERCP-OAHLLOKOSA-N	0	0	409.519	2.970	40	30		HFEBRN
CCCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000101307682	559145086	/nfs/dbraw/zinc/14/50/86/559145086.db2.gz	ADRWUSCLOFHOJL-LTUGMUNRSA-N	0	0	417.350	2.851	40	30		HFEBRN
COc1ccc(Cl)cc1N1/C(=N\C(=O)CC(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000101307453	559145114	/nfs/dbraw/zinc/14/51/14/559145114.db2.gz	DQJKBNDJRJIZPP-KDTXOIQASA-N	0	0	416.952	2.996	40	30		HFEBRN
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cc(C(F)(F)F)ccc1Cl	ZINC000101311080	559145523	/nfs/dbraw/zinc/14/55/23/559145523.db2.gz	LSWLKMNOQROKNJ-VHSQPYSWSA-N	0	0	412.842	2.980	40	30		HFEBRN
COc1ccc(CN2/C(=N\C(=O)c3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)cc1	ZINC000101318340	559146300	/nfs/dbraw/zinc/14/63/00/559146300.db2.gz	PKGBRBMYIGYRSH-JDGZLABWSA-N	0	0	416.524	2.606	40	30		HFEBRN
O=[N+]([O-])c1ccc(N=NCCN=Nc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1	ZINC000104263849	559159620	/nfs/dbraw/zinc/15/96/20/559159620.db2.gz	ZJFKDRQLHABQHQ-OPCYYNASSA-N	0	0	418.282	2.815	40	30		HFEBRN
C[C@]12C[C@@H](O)[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@]21OCO[C@]12COCO2	ZINC000118919275	559205837	/nfs/dbraw/zinc/20/58/37/559205837.db2.gz	VVVBIGJTQWJCHV-ULBIZVPJSA-N	0	0	404.503	2.933	40	30		HFEBRN
C#CCSc1nc2c(c(=O)[nH]1)[C@@H](c1cc(Br)ccc1F)CC(=O)N2	ZINC000004944258	560616250	/nfs/dbraw/zinc/61/62/50/560616250.db2.gz	XYQIOJKNESVWTB-SNVBAGLBSA-N	0	0	408.252	2.871	40	30		HFEBRN
C=CCN1C(=O)/C(=C/c2ccccc2OCc2ccc([N+](=O)[O-])cc2)C(=O)NC1=S	ZINC000408901252	560651295	/nfs/dbraw/zinc/65/12/95/560651295.db2.gz	CPFSLSZPHPSIOX-SFQUDFHCSA-N	0	0	423.450	2.987	40	30		HFEBRN
Cc1ccc(S(=O)(=O)N/N=C/c2ccc(O)c(I)c2)cc1	ZINC000408905555	560651915	/nfs/dbraw/zinc/65/19/15/560651915.db2.gz	ZFCCQEGANOQBSL-CXUHLZMHSA-N	0	0	416.240	2.618	40	30		HFEBRN
C=CCN1C(=O)/C(=C/c2cc(C)n(-c3ccccc3C(=O)OC)c2C)C(=O)NC1=S	ZINC000408902873	560652353	/nfs/dbraw/zinc/65/23/53/560652353.db2.gz	MRKJLHXEYAUPHO-SFQUDFHCSA-N	0	0	423.494	2.693	40	30		HFEBRN
C#CCOc1ccc(/C=C2/S/C(=N/C)N(C)C2=O)cc1I	ZINC000408928442	560655218	/nfs/dbraw/zinc/65/52/18/560655218.db2.gz	BINPBYWLODMXRH-MLUUXWFWSA-N	0	0	412.252	2.835	40	30		HFEBRN
CCOc1cc(/C=C2/SC(=Nc3ccc(F)cc3)NC2=O)ccc1OCC(N)=O	ZINC000408962944	560658685	/nfs/dbraw/zinc/65/86/85/560658685.db2.gz	LIZPFWTVNCAECD-LICLKQGHSA-N	0	0	415.446	2.980	40	30		HFEBRN
CCOc1cc(C=NNc2nc(NC)nc(Nc3ccccc3)n2)cc(Cl)c1O	ZINC000408974601	560659979	/nfs/dbraw/zinc/65/99/79/560659979.db2.gz	FJULWRJGCZKDLZ-SSDVNMTOSA-N	0	0	413.869	2.704	40	30		HFEBRN
CCOC(=O)C1=C(C)NC(=O)N[C@@H]1c1cc(Br)c(OCC#N)c(OC)c1	ZINC000408984290	560661959	/nfs/dbraw/zinc/66/19/59/560661959.db2.gz	GJNNUTSQZRFWQJ-CQSZACIVSA-N	0	0	424.251	2.551	40	30		HFEBRN
COc1ccccc1NC(=O)COc1ccc(C=NN2C(=O)CSC2=S)cc1	ZINC000409349988	560713582	/nfs/dbraw/zinc/71/35/82/560713582.db2.gz	WUCYAPYZZZLLLV-KEBDBYFISA-N	0	0	415.496	2.907	40	30		HFEBRN
COc1c(Br)cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1[N+](=O)[O-]	ZINC000409354472	560714295	/nfs/dbraw/zinc/71/42/95/560714295.db2.gz	FXLCJEAKRMVHCC-UHFFFAOYSA-N	0	0	419.191	2.664	40	30		HFEBRN
COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1I	ZINC000409361375	560714863	/nfs/dbraw/zinc/71/48/63/560714863.db2.gz	RLGCPGATOUGSMF-UHFFFAOYSA-N	0	0	421.194	2.598	40	30		HFEBRN
CCOc1cccc([C@@H]2C(C(=O)OC)=C3C(=O)NCCN3C3=C2C(=O)CC(C)(C)C3)c1	ZINC000009926813	560760635	/nfs/dbraw/zinc/76/06/35/560760635.db2.gz	SKAUMGJBBYQHMV-SFHVURJKSA-N	0	0	424.497	2.685	40	30		HFEBRN
Cc1ccc(CN=Nc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(Cl)c2)cc1	ZINC000012551631	560781713	/nfs/dbraw/zinc/78/17/13/560781713.db2.gz	VGOWWMUVCQWJID-FOKLQQMPSA-N	0	0	422.876	2.879	40	30		HFEBRN
CC(=O)/N=C1\NC(=O)/C(=C/c2ccccc2OS(=O)(=O)c2ccc(C)cc2)S1	ZINC000013372425	560806035	/nfs/dbraw/zinc/80/60/35/560806035.db2.gz	SDSOIBIQZYBFBI-BOPFTXTBSA-N	0	0	416.480	2.869	40	30		HFEBRN
Cc1cc(C)nc(N=C(NCCc2c[nH]c3ccc(Cl)cc23)NS(C)(=O)=O)n1	ZINC000018077306	560871052	/nfs/dbraw/zinc/87/10/52/560871052.db2.gz	TUIQPQLMFSVTGR-UHFFFAOYSA-N	0	0	420.926	2.788	40	30		HFEBRN
COc1ccc(Cl)cc1N(CC(=O)Nc1ccc(CC#N)cc1)S(C)(=O)=O	ZINC000020237323	560883133	/nfs/dbraw/zinc/88/31/33/560883133.db2.gz	JMARENITFKHTPJ-UHFFFAOYSA-N	0	0	407.879	2.819	40	30		HFEBRN
COC(=O)[C@H]1C(=O)C2=C(C[C@H]1C)NC(C)=C(C(=O)OC(C)C)[C@@H]2c1cccc(O)c1	ZINC000004786635	568420570	/nfs/dbraw/zinc/42/05/70/568420570.db2.gz	YPPCRLBAFFEXIQ-LLSQANQASA-N	0	0	413.470	2.957	40	30		HFEBRN
CC[C@H](C(=O)Nc1ccc(CC#N)cc1)N(c1ccc(OC)cc1)S(C)(=O)=O	ZINC000220644146	568507780	/nfs/dbraw/zinc/50/77/80/568507780.db2.gz	FSYYBZIKJUYSED-LJQANCHMSA-N	0	0	401.488	2.945	40	30		HFEBRN
Cc1n[nH]c(C)c1C(=O)C1=C(O)C(=O)N(CCCn2ccnc2)[C@H]1c1cccs1	ZINC000095116737	568596123	/nfs/dbraw/zinc/59/61/23/568596123.db2.gz	RIBZLCQIFYZKMZ-KRWDZBQOSA-N	0	0	411.487	2.953	40	30		HFEBRN
COc1ccc(F)cc1S(=O)(=O)N(C)CC(=O)Nc1ccc(C2(C#N)CC2)cc1	ZINC000226069108	568692553	/nfs/dbraw/zinc/69/25/53/568692553.db2.gz	FCLQIBOGIJSBQX-UHFFFAOYSA-N	0	0	417.462	2.649	40	30		HFEBRN
CCCCNS(=O)(=O)c1ccc(OCC(=O)Nc2ccc(CC#N)cc2)cc1	ZINC000226086131	568693542	/nfs/dbraw/zinc/69/35/42/568693542.db2.gz	KVGXOZYZSJSEOM-UHFFFAOYSA-N	0	0	401.488	2.849	40	30		HFEBRN
COc1ccc(S(=O)(=O)N2CCC3(CC2)CC(=O)c2cc(C#N)ccc2O3)cc1	ZINC000225823862	568782455	/nfs/dbraw/zinc/78/24/55/568782455.db2.gz	FCWIOLOMDOUHAA-UHFFFAOYSA-N	0	0	412.467	2.756	40	30		HFEBRN
CCOc1ccc(S(=O)(=O)N(C)CC(=O)Nc2cccc(C#N)c2)cc1Cl	ZINC000226061667	568785189	/nfs/dbraw/zinc/78/51/89/568785189.db2.gz	MUZDPCWGLYXMEU-UHFFFAOYSA-N	0	0	407.879	2.870	40	30		HFEBRN
NS(=O)(=O)c1ccc(-c2ccc(/C=N/NC(=S)Nc3ccccc3)o2)cc1	ZINC000001909091	568840274	/nfs/dbraw/zinc/84/02/74/568840274.db2.gz	RJFHQANEPMMOCU-UDWIEESQSA-N	0	0	400.485	2.915	40	30		HFEBRN
CCOc1c(Br)cc([C@H]2C3C(=O)CCCC3=Nc3nnnn32)cc1OC	ZINC000000959420	568929655	/nfs/dbraw/zinc/92/96/55/568929655.db2.gz	SMXMFFNNFJDUNZ-HNNXBMFYSA-N	0	0	420.267	2.865	40	30		HFEBRN
C=CCOc1ccc(NC(=O)[C@H](C)N(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)cc1	ZINC000220413404	568941928	/nfs/dbraw/zinc/94/19/28/568941928.db2.gz	ARMSKXJXGZRKCW-AWEZNQCLSA-N	0	0	419.459	2.953	40	30		HFEBRN
C=C1C(=O)O[C@@H]2/C=C(/C)[C@@H](OC(C)=O)C[C@@H](O)/C(C)=C\[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000004972864	568964605	/nfs/dbraw/zinc/96/46/05/568964605.db2.gz	LVPCBECJXWCROK-WXRCTGOCSA-N	0	0	404.459	2.551	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2ccccc2-c2cccnc2)C1=O	ZINC000019015616	569017685	/nfs/dbraw/zinc/01/76/85/569017685.db2.gz	VAEHBNGIPIGQFL-JTHBVZDNSA-N	0	0	419.525	2.943	40	30		HFEBRN
C=CCNC(=O)[C@@H](Cc1ccccc1)NS(=O)(=O)c1ccc(OC)c(Cl)c1	ZINC000020005917	569018642	/nfs/dbraw/zinc/01/86/42/569018642.db2.gz	OGQSAROPFSFEEL-QGZVFWFLSA-N	0	0	408.907	2.540	40	30		HFEBRN
C=CCn1c(Cn2nnc3ccccc32)nnc1SCCC(=O)Nc1ccccn1	ZINC000020161298	569018694	/nfs/dbraw/zinc/01/86/94/569018694.db2.gz	SJHBROMQNOGITB-UHFFFAOYSA-N	0	0	420.502	2.773	40	30		HFEBRN
C=CCNc1nc(N2CCN(Cc3ccc4c(c3)OCO4)CC2)nc2c1C(=O)CCC2	ZINC000020478159	569018891	/nfs/dbraw/zinc/01/88/91/569018891.db2.gz	QEROYCGIZZTPND-UHFFFAOYSA-N	0	0	421.501	2.644	40	30		HFEBRN
COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1ccccc1F	ZINC000102959786	569042267	/nfs/dbraw/zinc/04/22/67/569042267.db2.gz	UWHNVRKABOKTQZ-XATMHOQWSA-N	0	0	414.462	2.590	40	30		HFEBRN
COCCNC(=S)N/N=C1\c2ccccc2N(Cc2ccc(Cl)cc2)C1=O	ZINC000102977151	569050280	/nfs/dbraw/zinc/05/02/80/569050280.db2.gz	UCHNPDKMTYCURP-OQKWZONESA-N	0	0	402.907	2.701	40	30		HFEBRN
CCN(CC)S(=O)(=O)c1ccc(-c2nc(C#N)c(N3C[C@H](C)O[C@@H](C)C3)o2)cc1	ZINC000036627625	569211214	/nfs/dbraw/zinc/21/12/14/569211214.db2.gz	KRNCNSOVALQSES-GJZGRUSLSA-N	0	0	418.519	2.857	40	30		HFEBRN
COc1ccccc1OCc1nc(C#N)c(N2C[C@H]3C[C@@H](C2)Cn2c(=O)cccc23)o1	ZINC000139604513	569307048	/nfs/dbraw/zinc/30/70/48/569307048.db2.gz	QTARZMILZLESCE-JKSUJKDBSA-N	0	0	418.453	2.919	40	30		HFEBRN
C[C@]12CC[C@H]3[C@@H](CCC4=C[C@H](O)CC[C@@]43/C=N/O)[C@]1(O)CC[C@@H]2C1=CC(=O)OC1	ZINC000004023384	569321452	/nfs/dbraw/zinc/32/14/52/569321452.db2.gz	HSAWPLMZZCZALC-ATWRRMOYSA-N	0	0	401.503	2.965	40	30		HFEBRN
COC(=O)CN1C(=O)N/C(=C/c2cn(Cc3ccccc3C#N)c3ccccc23)C1=O	ZINC000108238686	569353484	/nfs/dbraw/zinc/35/34/84/569353484.db2.gz	FMXYYNUOWAENCI-VXLYETTFSA-N	0	0	414.421	2.627	40	30		HFEBRN
COc1cccc(C2=NN(C(=O)COc3ccc(C#N)cc3)[C@@](O)(C(F)(F)F)C2)c1	ZINC000408563089	569385798	/nfs/dbraw/zinc/38/57/98/569385798.db2.gz	IHEPTGFHPXQGGE-IBGZPJMESA-N	0	0	419.359	2.833	40	30		HFEBRN
N#Cc1ccccc1OCC(=O)N1N=C(c2ccc(F)cc2)C[C@]1(O)C(F)(F)F	ZINC000408562687	569385817	/nfs/dbraw/zinc/38/58/17/569385817.db2.gz	AFABXUMZPKAWEI-SFHVURJKSA-N	0	0	407.323	2.964	40	30		HFEBRN
CN1CCc2c(C#N)c(NC(=O)CSc3nnc(-c4ccncc4)o3)sc2C1	ZINC000408581135	569385954	/nfs/dbraw/zinc/38/59/54/569385954.db2.gz	GLOZUCZQKUXPFK-UHFFFAOYSA-N	0	0	412.500	2.783	40	30		HFEBRN
N#Cc1ccc(/C=C2/SC(=O)N(CC(=O)Nc3ccc4c(c3)OCO4)C2=O)cc1	ZINC000409171144	569386681	/nfs/dbraw/zinc/38/66/81/569386681.db2.gz	ZJKQAYJJXDVOLO-REZTVBANSA-N	0	0	407.407	2.962	40	30		HFEBRN
COc1ccc(OC)c(C=NN=c2nc3[nH]onc-3nc2Nc2ccccc2F)c1	ZINC000408973251	571309281	/nfs/dbraw/zinc/30/92/81/571309281.db2.gz	KUTDWBZZBXNQNB-UFFVCSGVSA-N	0	0	409.381	3.359	40	30		HFEBRN
CCNC(=O)N[C@H]1CC[C@]2(C)CC[C@H]([C@H](C)C(=O)N(C)CCC#N)[C@H](O)[C@H]2[C@@H]1C	ZINC000020467316	575369242	/nfs/dbraw/zinc/36/92/42/575369242.db2.gz	JTGOFPKLZCALSU-CUALPGCMSA-N	0	0	406.571	2.506	40	30	biogenic,in-vitro	HFEBRN
CC(C)(C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccccc1Cl	ZINC000032503667	518550719	/nfs/dbraw/zinc/55/07/19/518550719.db2.gz	QHNJXWJXLWUZFE-VTNSMKTPSA-N	0	0	400.953	2.983	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)[C@H](C)N(c1cccc(F)c1)S(C)(=O)=O	ZINC000220474985	518941631	/nfs/dbraw/zinc/94/16/31/518941631.db2.gz	AOHQCOFLVMTRBC-AWEZNQCLSA-N	0	0	419.478	2.535	40	30		HFEBRN
C=CCNc1nc(N2CCN(C(=O)c3ccco3)CC2)nc2c1C(=O)CC(C)(C)C2	ZINC000020801819	518963771	/nfs/dbraw/zinc/96/37/71/518963771.db2.gz	PJQDJHPEUZOMBQ-UHFFFAOYSA-N	0	0	409.490	2.785	40	30		HFEBRN
C=CCOc1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(NC(C)=O)cc2)cc1	ZINC000224904959	519035757	/nfs/dbraw/zinc/03/57/57/519035757.db2.gz	HGZXMRIWYADCEZ-UHFFFAOYSA-N	0	0	418.471	2.578	40	30		HFEBRN
C=CCOc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1	ZINC000013682559	519039281	/nfs/dbraw/zinc/03/92/81/519039281.db2.gz	YJTRVGDGCYTPOP-IBGZPJMESA-N	0	0	402.472	2.807	40	30		HFEBRN
C=CCOc1ccc(NC(=O)[C@H]2CN(S(=O)(=O)CC)c3ccccc3O2)cc1	ZINC000013682563	519039940	/nfs/dbraw/zinc/03/99/40/519039940.db2.gz	YJTRVGDGCYTPOP-LJQANCHMSA-N	0	0	402.472	2.807	40	30		HFEBRN
C=CCn1c(SCC(=O)Nc2ccc(OC)cc2)nnc1-c1ccc(C(N)=O)cc1	ZINC000032611896	519219357	/nfs/dbraw/zinc/21/93/57/519219357.db2.gz	MRUAQXXAJRPIFK-UHFFFAOYSA-N	0	0	423.498	2.969	40	30		HFEBRN
CC[C@@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)c(Cl)c1	ZINC000036638750	521899703	/nfs/dbraw/zinc/89/97/03/521899703.db2.gz	DSHWCQRIJHALJA-LOFRJLRMSA-N	0	0	416.952	2.996	40	30		HFEBRN
COC(=O)c1ccc(NC(=S)N/N=C/c2cc(OC)c(OC)c(OC)c2)cc1	ZINC000001085622	522125198	/nfs/dbraw/zinc/12/51/98/522125198.db2.gz	GMGLAYQWZCOBKG-RGVLZGJSSA-N	0	0	403.460	2.820	40	30	biogenic,in-vitro	HFEBRN
COCc1nn2c(nnc3c(=O)n(CCS)ccc32)c1-c1ccc(Cl)cc1	ZINC000040396080	523247702	/nfs/dbraw/zinc/24/77/02/523247702.db2.gz	XYVWMACKOAJEEO-UHFFFAOYSA-N	0	0	401.879	2.836	40	30		HFEBRN
COc1ccc(/C=N\N2CCN(/N=C\c3ccc(OC)c(OC)c3)CC2)cc1OC	ZINC000031670176	523458849	/nfs/dbraw/zinc/45/88/49/523458849.db2.gz	FWAKOWKZXOFNHS-MPKYGIEOSA-N	0	0	412.490	2.707	40	30		HFEBRN
Cc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2c2ccc(F)cc2)cc1	ZINC000032502868	524243067	/nfs/dbraw/zinc/24/30/67/524243067.db2.gz	VPTJKEMTLDFUJT-QNWGQDPCSA-N	0	0	418.515	2.978	40	30		HFEBRN
COc1ccc([C@H]2[C@@H](C(N)=O)N3C=Cc4ccccc4[C@@H]3C2(C#N)C#N)cc1OC	ZINC000035828584	525434763	/nfs/dbraw/zinc/43/47/63/525434763.db2.gz	PIHDTVDPNVAXPG-PCCBWWKXSA-N	0	0	400.438	2.716	40	30		HFEBRN
O=C(/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(F)cc1)c1ccccc1	ZINC000032507302	527661043	/nfs/dbraw/zinc/66/10/43/527661043.db2.gz	CFVBDASXBSZZRB-SFEXGQDGSA-N	0	0	404.488	2.737	40	30		HFEBRN
CC1(C)CN1C1=C(Br)C(=O)C(N2CC2(C)C)=C(Br)C1=O	ZINC000001735131	557283553	/nfs/dbraw/zinc/28/35/53/557283553.db2.gz	HODWEWPTNJYHJQ-UHFFFAOYSA-N	0	0	404.102	2.540	40	30		HFEBRN
C#CCOc1ccc([C@@H]2CN(C)[C@@]3(c4ccccc4NC3=O)C2[N+](=O)[O-])cc1Cl	ZINC000408564814	557472309	/nfs/dbraw/zinc/47/23/09/557472309.db2.gz	FVWMZLIUESSCQY-ZKYUUJBMSA-N	0	0	411.845	2.874	40	30		HFEBRN
CCOc1cc(C=C2C(=O)c3ccccc3C2=O)ccc1OCC(=O)N1CCOCC1	ZINC000408574950	557478602	/nfs/dbraw/zinc/47/86/02/557478602.db2.gz	GVOQMXCTQHAJCA-UHFFFAOYSA-N	0	0	421.449	2.786	40	30		HFEBRN
C=CCOc1cccc(NC(=O)CN(c2cccc([N+](=O)[O-])c2)S(C)(=O)=O)c1	ZINC000408602215	557522914	/nfs/dbraw/zinc/52/29/14/557522914.db2.gz	CRWSRZHDMBHWKS-UHFFFAOYSA-N	0	0	405.432	2.564	40	30		HFEBRN
Cc1cccc(N=C2S[C@@H](C)CN2C(=O)CN2C(=O)NC3(CCCC3)C2=O)c1	ZINC000023078558	558533609	/nfs/dbraw/zinc/53/36/09/558533609.db2.gz	MPDGIYKQTKPRNI-WDWGUKLMSA-N	0	0	400.504	2.811	40	30		HFEBRN
CCOC(=O)[C@@H](C#N)/C(=N\S(=O)(=O)c1ccc(Br)cc1)SC	ZINC000016682104	558799505	/nfs/dbraw/zinc/79/95/05/558799505.db2.gz	MOXXPXLJJCVKKF-NRMVZKHRSA-N	0	0	405.295	2.602	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1Cc1ccccc1Cl	ZINC000251670064	558943768	/nfs/dbraw/zinc/94/37/68/558943768.db2.gz	CJYSFNNLUYAROX-GDDNPXTKSA-N	0	0	400.953	2.983	40	30		HFEBRN
O=C(Cc1ccccc1)N=C1S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(F)cc1F	ZINC000095915209	559088928	/nfs/dbraw/zinc/08/89/28/559088928.db2.gz	IIMHMXXKBCBRDS-JFOZHCFESA-N	0	0	422.478	2.809	40	30		HFEBRN
C=CCN1C(=O)/C(=C/c2ccc(O)cc2O)S/C1=N/S(=O)(=O)c1ccccc1	ZINC000100973384	559142371	/nfs/dbraw/zinc/14/23/71/559142371.db2.gz	HYUXDWCIBTUWND-GDOHLEIWSA-N	0	0	416.480	2.945	40	30		HFEBRN
C=CCO/N=C(\CCCCCC(=O)OC)[C@H]1C(=O)CC(C)(C)[C@H](C(=O)OC)C1=O	ZINC000101271707	559144372	/nfs/dbraw/zinc/14/43/72/559144372.db2.gz	KRXZKBHXJURBMY-QVEFSTLPSA-N	0	0	409.479	2.642	40	30		HFEBRN
CC(C)CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(Cl)cc1	ZINC000101304185	559144914	/nfs/dbraw/zinc/14/49/14/559144914.db2.gz	XJSYKIOABFBMNM-DXNFXHBHSA-N	0	0	400.953	2.983	40	30		HFEBRN
CC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cc(C(F)(F)F)ccc1Cl	ZINC000101311078	559145507	/nfs/dbraw/zinc/14/55/07/559145507.db2.gz	LSWLKMNOQROKNJ-IPTRXNABSA-N	0	0	412.842	2.980	40	30		HFEBRN
C/C(=N/N)[C@@H](C[NH+]1CCOCC1)[C@@H](c1ccccc1)c1c([O-])c2ccccc2oc1=O	ZINC000104296266	559159986	/nfs/dbraw/zinc/15/99/86/559159986.db2.gz	COLVBLXTZSBAMV-QCZLAOTDSA-N	0	0	421.497	2.914	40	30		HFEBRN
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc(OC)c(C(=O)NCC)c2)cc1	ZINC000223880745	559185808	/nfs/dbraw/zinc/18/58/08/559185808.db2.gz	GUIBROATZVEVJK-UHFFFAOYSA-N	0	0	418.515	2.830	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3C[C@H](F)C4=CC(=O)CC[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000118917852	559205859	/nfs/dbraw/zinc/20/58/59/559205859.db2.gz	YQRNSFDWVLAWQX-HSHQSABQSA-N	0	0	420.477	2.509	40	30		HFEBRN
C=CCOc1ccc(NC(=O)C(C)(C)NS(=O)(=O)Cc2ccc(F)cc2)cn1	ZINC000225923230	559272595	/nfs/dbraw/zinc/27/25/95/559272595.db2.gz	YNQFJCDLNCQIJG-UHFFFAOYSA-N	0	0	407.467	2.622	40	30		HFEBRN
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccccc3)cc2)C(=O)NC1=S	ZINC000408902182	560651304	/nfs/dbraw/zinc/65/13/04/560651304.db2.gz	LMXCXUCNHYNKMX-QGOAFFKASA-N	0	0	421.478	2.517	40	30		HFEBRN
C#CCn1c(C)c(/C=c2\sc3nc(C)c(CC)c(=O)n3c2=O)c2cccc(C)c21	ZINC000409046047	560669387	/nfs/dbraw/zinc/66/93/87/560669387.db2.gz	RAQUYIJOLDZOAF-UNOMPAQXSA-N	0	0	403.507	2.739	40	30		HFEBRN
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2cc(OC)c(OC)cc2C)C1=O	ZINC000409081323	560673842	/nfs/dbraw/zinc/67/38/42/560673842.db2.gz	NNXXRPXAKBVVBL-GDNBJRDFSA-N	0	0	405.472	2.970	40	30		HFEBRN
CCCCNC(=O)CN1C(=O)S/C(=C\c2ccc(OCC#N)c(OC)c2)C1=O	ZINC000409212522	560695708	/nfs/dbraw/zinc/69/57/08/560695708.db2.gz	MXHBCSYNSYEIEO-WJDWOHSUSA-N	0	0	403.460	2.550	40	30		HFEBRN
NC(=O)COc1ccc(C2C3=C(CCCC3=O)NC3=C2C(=O)CCC3)cc1Cl	ZINC000409218266	560697791	/nfs/dbraw/zinc/69/77/91/560697791.db2.gz	DXENKGILSBPITK-UHFFFAOYSA-N	0	0	400.862	2.905	40	30		HFEBRN
COc1cc(N2CCOCC2)ccc1CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	ZINC000409249235	560702024	/nfs/dbraw/zinc/70/20/24/560702024.db2.gz	MXGKYAGSABELDL-XDHOZWIPSA-N	0	0	401.379	2.794	40	30		HFEBRN
C=CCn1c(CNC(=O)c2ccc(C)cc2)nnc1SCC(=O)NC1CCCC1	ZINC000409341293	560711426	/nfs/dbraw/zinc/71/14/26/560711426.db2.gz	BAHIMUDKSWUEKE-UHFFFAOYSA-N	0	0	413.547	2.853	40	30		HFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@@H](c3ccc(OCCC)cc3)N2N1	ZINC000588226147	560743060	/nfs/dbraw/zinc/74/30/60/560743060.db2.gz	JBKMVKHMVRMGFB-HXUWFJFHSA-N	0	0	406.511	2.538	40	30		HFEBRN
C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@H]2[C@@H](C1=O)[C@H]1C=C[C@@H]2CC1	ZINC000004526128	560897215	/nfs/dbraw/zinc/89/72/15/560897215.db2.gz	JYVQOJIERXJOCT-KBHKPLTMSA-N	0	0	413.271	2.992	40	30		HFEBRN
CCOC(=O)[C@H]1C[C@H]2/C(=N/N(C)C)CCCC[C@H]2N1S(=O)(=O)c1ccc(C)cc1	ZINC000212417446	568455548	/nfs/dbraw/zinc/45/55/48/568455548.db2.gz	XMRLARJTWSRFHQ-PFLPBWEKSA-N	0	0	421.563	2.798	40	30		HFEBRN
COc1ccc(N([C@H](C)C(=O)Nc2ccc(CC#N)cc2)S(C)(=O)=O)cc1OC	ZINC000220232245	568503818	/nfs/dbraw/zinc/50/38/18/568503818.db2.gz	VTTWCPQJAYVNFB-CQSZACIVSA-N	0	0	417.487	2.563	40	30		HFEBRN
CCOC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(OC)c(F)c1	ZINC000225108345	568614907	/nfs/dbraw/zinc/61/49/07/568614907.db2.gz	ZJSNAQVZWMLUFU-UHFFFAOYSA-N	0	0	406.435	2.659	40	30		HFEBRN
C=CCNC(=O)CN(c1ccc(Cl)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1	ZINC000033592075	568697503	/nfs/dbraw/zinc/69/75/03/568697503.db2.gz	ZYUSSQIEJZTTNB-UHFFFAOYSA-N	0	0	424.906	2.855	40	30		HFEBRN
CCN1c2ccc(Br)cc2/C(=N\NS(=O)(=O)c2ccc(C)cc2)C1=O	ZINC000059397888	568705407	/nfs/dbraw/zinc/70/54/07/568705407.db2.gz	RRQJAOXLQRITMF-KNTRCKAVSA-N	0	0	422.304	2.807	40	30		HFEBRN
C=C(C)Cn1c(=O)c2c(nc3n2CCCN3c2cc(Cl)ccc2OC)n(C)c1=O	ZINC000005251996	568965017	/nfs/dbraw/zinc/96/50/17/568965017.db2.gz	SRWCYPKUDUMPOE-UHFFFAOYSA-N	0	0	415.881	2.677	40	30		HFEBRN
CCOC(=O)c1ccc(N2C(=O)[C@@H]3[C@H](C2=O)[C@H](C#N)N2C=Cc4ccccc4[C@H]32)cc1	ZINC000101358772	568968825	/nfs/dbraw/zinc/96/88/25/568968825.db2.gz	AGXHHOGQOGPILH-DOIPELPJSA-N	0	0	413.433	2.902	40	30		HFEBRN
C=CCOc1ccc(NC(=O)CN(c2cc([N+](=O)[O-])ccc2C)S(C)(=O)=O)cc1	ZINC000010336456	568988896	/nfs/dbraw/zinc/98/88/96/568988896.db2.gz	WRVJPRJWGZKPBB-UHFFFAOYSA-N	0	0	419.459	2.873	40	30		HFEBRN
C=CCN1CCN(C(=O)[C@H]2CCCO2)C[C@H](Cc2cccc(-c3ccncc3)c2)C1=O	ZINC000019015513	569017682	/nfs/dbraw/zinc/01/76/82/569017682.db2.gz	XFWIFEAEWUAJCC-XZOQPEGZSA-N	0	0	419.525	2.943	40	30		HFEBRN
C=CCOc1cccc(NC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2C)c1	ZINC000020061579	569018586	/nfs/dbraw/zinc/01/85/86/569018586.db2.gz	DWVXZTDVLNJOMA-UHFFFAOYSA-N	0	0	416.499	2.833	40	30		HFEBRN
COCC/N=c1/scc(-c2ccc(O)c(C(N)=O)c2)n1/N=C/c1cccc(F)c1	ZINC000102959779	569042260	/nfs/dbraw/zinc/04/22/60/569042260.db2.gz	SLZAMMIQVSAHEK-XATMHOQWSA-N	0	0	414.462	2.590	40	30		HFEBRN
COCCNc1oc(-c2ccc(S(=O)(=O)N3CCC[C@@H](C)C3)cc2)nc1C#N	ZINC000036627914	569211151	/nfs/dbraw/zinc/21/11/51/569211151.db2.gz	WLWRBXYNVGTJHA-CQSZACIVSA-N	0	0	404.492	2.692	40	30		HFEBRN
CCOc1cc([C@H]2CC(=O)NC3=C2C(=O)[C@@H](C(=O)OC)[C@@H](C)C3)cc(Cl)c1O	ZINC000013147405	569326777	/nfs/dbraw/zinc/32/67/77/569326777.db2.gz	ROCPNBZZAAHRMU-ZXLZKYRFSA-N	0	0	407.850	2.700	40	30		HFEBRN
CSc1ncc(CN2CCC[C@H]2c2cnc(Nc3ccc(C#N)nc3)cn2)cn1	ZINC000585294105	571310338	/nfs/dbraw/zinc/31/03/38/571310338.db2.gz	OAXJBRMWRKEHBC-SFHVURJKSA-N	0	0	404.503	3.336	40	30		HFEBRN
CN1C[C@@H](NC(=O)c2ccc(C#N)cc2)C[C@H]1c1nc(-c2ccc3c(c2)OCO3)no1	ZINC000020464385	575366595	/nfs/dbraw/zinc/36/65/95/575366595.db2.gz	XUOFLCKKWSTTJC-IRXDYDNUSA-N	0	0	417.425	2.512	40	30	biogenic,in-vitro	HFEBRN
C=CCN1CCN(C(=O)[C@@H]2CCCO2)C[C@@H](Cc2cccc(-c3ccncc3)c2)C1=O	ZINC000019015504	518864061	/nfs/dbraw/zinc/86/40/61/518864061.db2.gz	XFWIFEAEWUAJCC-PKTZIBPZSA-N	0	0	419.525	2.943	40	30		HFEBRN
C=CCOc1ccc(C(=O)N2CCC(c3nn(C)c4nccnc34)CC2)cc1OC	ZINC000012228625	519024933	/nfs/dbraw/zinc/02/49/33/519024933.db2.gz	KHKLCNAILMRENG-UHFFFAOYSA-N	0	0	407.474	2.957	40	30		HFEBRN
C=CCOc1ccc(NC(=O)[C@@]23C[C@@H]2CN(c2ccc(OC)cc2)S3(=O)=O)cc1	ZINC000225938429	519039863	/nfs/dbraw/zinc/03/98/63/519039863.db2.gz	HCDXUVSDIIENOA-QVKFZJNVSA-N	0	0	414.483	2.807	40	30		HFEBRN
C=CCSc1nnc(NC(=O)CN(c2cc(C)ccc2C)S(C)(=O)=O)s1	ZINC000225826320	519084954	/nfs/dbraw/zinc/08/49/54/519084954.db2.gz	RTYBTDAPHCCZRD-UHFFFAOYSA-N	0	0	412.562	2.838	40	30		HFEBRN
CC/N=C1/S/C(=C\c2cn(CC(=O)NCCOC)c3ccccc23)C(=O)N1CC	ZINC000100605018	520206078	/nfs/dbraw/zinc/20/60/78/520206078.db2.gz	WSNFWXSZPNRVJX-NOQVSKCTSA-N	0	0	414.531	2.716	40	30		HFEBRN
CCCCOc1cccc(N2/C(=N\C(=O)C3CC3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101310462	520905786	/nfs/dbraw/zinc/90/57/86/520905786.db2.gz	RCLTVWNGVZGVGK-ZNWLFMFGSA-N	0	0	408.545	2.877	40	30		HFEBRN
CCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(Br)cc1F	ZINC000032635004	521066839	/nfs/dbraw/zinc/06/68/39/521066839.db2.gz	NKFFFULCVZMTKU-OXLCNLPBSA-N	0	0	421.313	2.600	40	30		HFEBRN
CCC(CC)C(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1Cc1ccc(OC)cc1	ZINC000032508369	521480518	/nfs/dbraw/zinc/48/05/18/521480518.db2.gz	XYVXMYKLFAPXFR-ZNWLFMFGSA-N	0	0	410.561	2.728	40	30		HFEBRN
CCN1C(=O)/C(=C/N/N=C\c2ccc(OC)cc2)c2cc(C3=NNC(=O)CC3)ccc21	ZINC000100192213	521508921	/nfs/dbraw/zinc/50/89/21/521508921.db2.gz	FPKWWAUMCGUUQQ-HPYNNGOFSA-N	0	0	417.469	2.640	40	30		HFEBRN
COCc1cc(C)nc([N-][NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)c1C#N	ZINC000032109579	522917185	/nfs/dbraw/zinc/91/71/85/522917185.db2.gz	PSVAVOGDSQBFHD-UUYOSTAYSA-N	0	0	410.434	2.599	40	30		HFEBRN
COC(=O)CN(c1ccc(CC#N)cc1)S(=O)(=O)c1ccc(Br)cc1	ZINC000224732507	523168383	/nfs/dbraw/zinc/16/83/83/523168383.db2.gz	QXYOFGQGZPCLQN-UHFFFAOYSA-N	0	0	423.288	2.883	40	30		HFEBRN
CC[C@H](C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1Cc1ccc(Cl)cc1	ZINC000036638576	523822516	/nfs/dbraw/zinc/82/25/16/523822516.db2.gz	RKZWEUWGSHBQRV-PRSZSOJNSA-N	0	0	400.953	2.983	40	30		HFEBRN
COC(=O)[C@H]1C(N=Nc2ccccc2)C[C@](C)(O)[C@@H](C(=O)OC)[C@H]1c1ccccc1	ZINC000035323700	523942489	/nfs/dbraw/zinc/94/24/89/523942489.db2.gz	FNQSYUISCOHNER-TWWSCJCMSA-N	0	0	410.470	2.971	40	30		HFEBRN
COc1ccc(CCN2C(=O)[C@H](CC(N)=O)S/C2=N\c2ccccc2)cc1OC	ZINC000020259051	523946898	/nfs/dbraw/zinc/94/68/98/523946898.db2.gz	XSVVPWLNSFMBQF-NKWDDMGQSA-N	0	0	413.499	2.753	40	30		HFEBRN
COc1ccc(S(=O)(=O)N2CCC[C@H](C(=O)Nc3ccc(CC#N)cc3)C2)cc1	ZINC000008127100	525031765	/nfs/dbraw/zinc/03/17/65/525031765.db2.gz	NNYJZTILWLGNRS-KRWDZBQOSA-N	0	0	413.499	2.801	40	30		HFEBRN
Cc1cc(S(=O)(=O)N2CCCC2)ccc1OCC(=O)Nc1ccc(CC#N)cc1	ZINC000226053428	525396364	/nfs/dbraw/zinc/39/63/64/525396364.db2.gz	GJKUBQSNIZVVAR-UHFFFAOYSA-N	0	0	413.499	2.863	40	30		HFEBRN
C=CCNC(=O)COc1ccc(S(=O)(=O)N2CCCc3ccccc32)cc1C	ZINC000408618354	557534988	/nfs/dbraw/zinc/53/49/88/557534988.db2.gz	FUKWSCNRZYNFAI-UHFFFAOYSA-N	0	0	400.500	2.818	40	30		HFEBRN
c1ccc2c(c1)cccc2CN=Nc1nc(N2CCCC2)nc(N2CCOCC2)n1	ZINC000005379823	557649677	/nfs/dbraw/zinc/64/96/77/557649677.db2.gz	OMHOLIBCKKHYCC-XQNSMLJCSA-N	0	0	403.490	2.908	40	30		HFEBRN
COc1cc(/C=N/n2cnnc2-n2nc(C)cc2C)c(OC)cc1Br	ZINC000006189289	557693458	/nfs/dbraw/zinc/69/34/58/557693458.db2.gz	YANGIZBURWKHFI-UFWORHAWSA-N	0	0	405.256	2.743	40	30		HFEBRN
CC(=NNc1nnc(SCC(=O)NCc2ccco2)[nH]1)c1ccc([N+](=O)[O-])cc1	ZINC000020159884	558342615	/nfs/dbraw/zinc/34/26/15/558342615.db2.gz	NCIOPKUGPUVGNA-RGVLZGJSSA-N	0	0	415.435	2.551	40	30		HFEBRN
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC(F)(F)F)cc1	ZINC000016740948	558803427	/nfs/dbraw/zinc/80/34/27/558803427.db2.gz	JTPUPLUTVNQJAJ-HKLFTGHQSA-N	0	0	422.450	2.843	40	30		HFEBRN
CC(=O)OCC(=O)[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)[C@@H](C)C[C@]4(C)[C@H]3C(=O)C[C@@]21C	ZINC000017287319	558826526	/nfs/dbraw/zinc/82/65/26/558826526.db2.gz	XCOPDCRBAKMLDQ-GIRPMRAMSA-N	0	0	416.514	2.807	40	30		HFEBRN
N#CCc1ccc(NC(=O)COc2ccc(S(=O)(=O)N3CCCCC3)cc2)cc1	ZINC000060162731	558941429	/nfs/dbraw/zinc/94/14/29/558941429.db2.gz	AWGPRKLHXWHIOS-UHFFFAOYSA-N	0	0	413.499	2.945	40	30		HFEBRN
CCCCCCCCCCCC(=O)NCCC[N+](C)(C)C[C@@H](O)CS(=O)(=O)[O-]	ZINC000100071280	559129530	/nfs/dbraw/zinc/12/95/30/559129530.db2.gz	IXOCGRPBILEGOX-LJQANCHMSA-O	0	0	423.640	2.739	40	30		HFEBRN
CC(C)C(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(Br)c1	ZINC000101104056	559143369	/nfs/dbraw/zinc/14/33/69/559143369.db2.gz	QSVLWDMYTHXSGI-YXEAAEFPSA-N	0	0	417.350	2.707	40	30		HFEBRN
Cc1cccc(N2/C(=N\C(=O)COc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@H]32)c1	ZINC000101312397	559145679	/nfs/dbraw/zinc/14/56/79/559145679.db2.gz	PHELIRSUPWYJJN-CQOSDQHZSA-N	0	0	416.524	2.675	40	30		HFEBRN
Cc1cccc(N2C(=NC(=O)Cc3ccccc3)S[C@@H]3CS(=O)(=O)C[C@@H]32)c1	ZINC000101312337	559145681	/nfs/dbraw/zinc/14/56/81/559145681.db2.gz	MQNWKRUNPRBYPA-JDGZLABWSA-N	0	0	400.525	2.839	40	30		HFEBRN
Cc1ccc(N2C(=NC(=O)Cc3ccccc3)S[C@H]3CS(=O)(=O)C[C@H]32)cc1F	ZINC000101314568	559145830	/nfs/dbraw/zinc/14/58/30/559145830.db2.gz	JPHGWVQVLHMVNF-SCQYRGFBSA-N	0	0	418.515	2.978	40	30		HFEBRN
CS(=O)(=O)N(CC(=O)Nc1ccc(CC#N)cc1)c1ccc(Br)cc1	ZINC000044791349	559173196	/nfs/dbraw/zinc/17/31/96/559173196.db2.gz	AZPZUMOLBAMPFO-UHFFFAOYSA-N	0	0	422.304	2.920	40	30		HFEBRN
C=CCSc1nnc(NC(=O)[C@H](C)N(c2cccc(F)c2)S(C)(=O)=O)s1	ZINC000223993559	559190091	/nfs/dbraw/zinc/19/00/91/559190091.db2.gz	JWAHIEASLFPBAJ-JTQLQIEISA-N	0	0	416.525	2.749	40	30		HFEBRN
C=CCOc1cccc(NS(=O)(=O)c2ccc(OC)c(N3C(=O)CCC3=O)c2)c1	ZINC000225377275	559271953	/nfs/dbraw/zinc/27/19/53/559271953.db2.gz	YLTWSTOFHKZDAZ-UHFFFAOYSA-N	0	0	416.455	2.714	40	30		HFEBRN
CCCCCCCC(=O)O[C@@H]1C=C(CO)[C@](O)(CO)[C@]2(C)[C@H](O)CCC(C)(C)[C@@H]12	ZINC000248113406	560036435	/nfs/dbraw/zinc/03/64/35/560036435.db2.gz	ROWCOMZNXJCEGO-HMKPXIOTSA-N	0	0	412.567	2.718	40	30	biogenic,in-vitro	HFEBRN
CCOP(=O)(OCC)/C(=N/OC(=O)c1ccccc1Br)C(N)=O	ZINC000002267324	560559445	/nfs/dbraw/zinc/55/94/45/560559445.db2.gz	ACGXWCFUHSBTCG-FOWTUZBSSA-N	0	0	407.157	2.671	40	30		HFEBRN
CC[C@]1(C)NC(=O)N(N=Cc2ccc(OC(=O)c3cccc([N+](=O)[O-])c3)cc2)C1=O	ZINC000003528104	560596080	/nfs/dbraw/zinc/59/60/80/560596080.db2.gz	APONYUBXUDDGPC-JLDPKJTDSA-N	0	0	410.386	2.868	40	30		HFEBRN
N#CCOc1ccc(C2=NO[C@@H]3[C@H]4C[C@H]([C@H]5C(=O)N(c6ccccc6)C(=O)[C@H]54)[C@@H]23)cc1	ZINC000004744588	560608514	/nfs/dbraw/zinc/60/85/14/560608514.db2.gz	OBVYLNOOHNFOAS-MGKGBGQOSA-N	0	0	413.433	2.764	40	30		HFEBRN
C=CCN(C(=O)CNC(=O)c1ccco1)[C@H](C(=O)NC1CCCC1)c1cccs1	ZINC000004875835	560614402	/nfs/dbraw/zinc/61/44/02/560614402.db2.gz	NXLLYOZQHGUAKR-IBGZPJMESA-N	0	0	415.515	2.886	40	30		HFEBRN
CCOc1cc(/C=C2\SC(=Nc3ccccc3F)NC2=O)ccc1OCC(N)=O	ZINC000408863109	560648121	/nfs/dbraw/zinc/64/81/21/560648121.db2.gz	LAWNHNUZABBSEK-YVLHZVERSA-N	0	0	415.446	2.980	40	30		HFEBRN
CCOC(=O)C1=C(C)NC(SCC#N)=N[C@H]1c1cc(OC)c(OC)c(OC)c1	ZINC000408991850	560662404	/nfs/dbraw/zinc/66/24/04/560662404.db2.gz	RGNSKXUQYKGJFT-INIZCTEOSA-N	0	0	405.476	2.807	40	30		HFEBRN
CCOC(=O)C1=C(NC(=O)CC)S/C(=C\c2ccc(OC)c(C)c2OC)C1=O	ZINC000409080309	560673802	/nfs/dbraw/zinc/67/38/02/560673802.db2.gz	MZJFOJMUPVGCEZ-UVTDQMKNSA-N	0	0	405.472	2.970	40	30		HFEBRN
O=C(COc1ccc(/C=N/NC(=S)Nc2ccccc2)cc1)NC[C@H]1CCCO1	ZINC000409185628	560689049	/nfs/dbraw/zinc/68/90/49/560689049.db2.gz	NOCLFOKLIGRTBG-QNDYCBLQSA-N	0	0	412.515	2.681	40	30		HFEBRN
C=CCn1c(CNC(=O)c2ccccc2)nnc1SCC(=O)Nc1nccs1	ZINC000409352657	560714137	/nfs/dbraw/zinc/71/41/37/560714137.db2.gz	XRYPFZFFTLJNQR-UHFFFAOYSA-N	0	0	414.516	2.581	40	30		HFEBRN
COC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409363753	560715079	/nfs/dbraw/zinc/71/50/79/560715079.db2.gz	UWOVXUSEFRYVOO-NSHDSACASA-N	0	0	401.806	2.578	40	30		HFEBRN
CCOC(=O)[C@H](C)Oc1ccc(Cl)cc1C=Nn1c(=O)[nH]c2ccccc2c1=O	ZINC000409359975	560715980	/nfs/dbraw/zinc/71/59/80/560715980.db2.gz	NTLZDRJGQJGIEV-LBPRGKRZSA-N	0	0	415.833	2.968	40	30		HFEBRN
C=CCSC1=NC(=O)C2=c3ccccc3=N[C@H](c3ccc(N(CC)CC)cc3)N2N1	ZINC000588227119	560743314	/nfs/dbraw/zinc/74/33/14/560743314.db2.gz	NISCFFMDBHAFTB-NRFANRHFSA-N	0	0	419.554	2.595	40	30		HFEBRN
CCOCCCNC(=S)NCCCNc1nc2cc3c(cc2cc1C#N)OCO3	ZINC000018202320	560871468	/nfs/dbraw/zinc/87/14/68/560871468.db2.gz	RSOYCKZHDINCSE-UHFFFAOYSA-N	0	0	415.519	2.939	40	30		HFEBRN
N#C[C@H](c1ccc2c(c1)OCO2)N1CCN([C@H](C#N)c2ccc3c(c2)OCO3)CC1	ZINC000019973734	560877850	/nfs/dbraw/zinc/87/78/50/560877850.db2.gz	MEILBWOCFJHMSA-QZTJIDSGSA-N	0	0	404.426	2.591	40	30		HFEBRN
NC(=O)COc1ccc(Cl)cc1C1C2=C(CCCC2=O)NC2=C1C(=O)CCC2	ZINC000020026401	560880045	/nfs/dbraw/zinc/88/00/45/560880045.db2.gz	AKHUTTUNPFMVLS-UHFFFAOYSA-N	0	0	400.862	2.905	40	30		HFEBRN
CS(=O)(=O)N(CCCC(=O)Nc1ccc(CC#N)cc1)c1cccc([N+](=O)[O-])c1	ZINC000222362165	568514949	/nfs/dbraw/zinc/51/49/49/568514949.db2.gz	BVXMJCZNHNLOCE-UHFFFAOYSA-N	0	0	416.459	2.846	40	30		HFEBRN
CC(=O)/N=C1/NC(=O)/C(=C\c2ccccc2OS(=O)(=O)c2ccc(C)cc2)S1	ZINC000033927903	568698536	/nfs/dbraw/zinc/69/85/36/568698536.db2.gz	SDSOIBIQZYBFBI-GZTJUZNOSA-N	0	0	416.480	2.869	40	30		HFEBRN
O=S1(=O)N=C(N(CCc2ccncc2)/N=C/c2ccccc2O)c2ccccc21	ZINC000059417236	568705797	/nfs/dbraw/zinc/70/57/97/568705797.db2.gz	SFPIAGNWXKCYCT-HZHRSRAPSA-N	0	0	406.467	2.815	40	30		HFEBRN
CCCCCCCC(=O)N[C@@H](N[C@H]1CCS(=O)(=O)C1)C(Cl)(Cl)Cl	ZINC000003106846	568855850	/nfs/dbraw/zinc/85/58/50/568855850.db2.gz	ADUZMCGYZNVDAN-WCQYABFASA-N	0	0	407.791	2.936	40	30		HFEBRN
Cc1ccccc1N1C(=O)C[C@@H](SC(=N)NN=Cc2ccc(N(C)C)cc2)C1=O	ZINC000100026819	568935228	/nfs/dbraw/zinc/93/52/28/568935228.db2.gz	SAUFSXRGBJCNEI-ZMPUUUETSA-N	0	0	409.515	2.985	40	30		HFEBRN
C=CCOc1ccc(CN(C)S(=O)(=O)c2ccc3c(c2)CCN3C(C)=O)cc1	ZINC000015328898	569004736	/nfs/dbraw/zinc/00/47/36/569004736.db2.gz	VGCWHIMKMBGOLG-UHFFFAOYSA-N	0	0	400.500	2.981	40	30		HFEBRN
C=CCNC(=O)c1ccccc1NC(=O)CN(C)S(=O)(=O)c1ccc(Cl)cc1	ZINC000015609255	569005023	/nfs/dbraw/zinc/00/50/23/569005023.db2.gz	XOBUBYDQMFULNP-UHFFFAOYSA-N	0	0	421.906	2.515	40	30		HFEBRN
C#CCNC(=O)[C@@]1(Cc2ccccc2-c2cccnc2)CCN(C(=O)c2ccccn2)C1	ZINC000019014202	569017717	/nfs/dbraw/zinc/01/77/17/569017717.db2.gz	MMKXJEGCWICBNF-AREMUKBSSA-N	0	0	424.504	2.968	40	30		HFEBRN
C=CCN(c1ccc(C(=O)NCc2ccccc2-n2ccnc2)cc1)S(C)(=O)=O	ZINC000020491057	569018792	/nfs/dbraw/zinc/01/87/92/569018792.db2.gz	CPYPOKHMCOLNGG-UHFFFAOYSA-N	0	0	410.499	2.754	40	30		HFEBRN
C#CCOc1ccc(Br)cc1/C=N/N1C(=O)[C@@H]2[C@@H](C1=O)[C@@H]1C=C[C@H]2CC1	ZINC000016136161	569029297	/nfs/dbraw/zinc/02/92/97/569029297.db2.gz	JYVQOJIERXJOCT-SDOIARLZSA-N	0	0	413.271	2.992	40	30		HFEBRN
CCOc1cc(C=C2C(=O)NC(=S)N(C)C2=O)ccc1OCc1ccccc1C#N	ZINC000408914930	569386466	/nfs/dbraw/zinc/38/64/66/569386466.db2.gz	ZWBIPHGYLLAWQV-LICLKQGHSA-N	0	0	421.478	2.792	40	30		HFEBRN
COC(=O)CN1C(=O)/C(=C/c2ccc(OCc3ccccc3C#N)cc2)N(C)C1=S	ZINC000409218913	569386914	/nfs/dbraw/zinc/38/69/14/569386914.db2.gz	YGQJOYOUCLQEHG-ODLFYWEKSA-N	0	0	421.478	2.710	40	30		HFEBRN
COCc1c(Br)c(C)n(CC(=O)Nc2ccccc2OC)c(=O)c1C#N	ZINC000409368888	569386978	/nfs/dbraw/zinc/38/69/78/569386978.db2.gz	RFMBXBUAILIWHI-UHFFFAOYSA-N	0	0	420.263	2.585	40	30		HFEBRN
COc1cc([C@H]2CC(=O)N=C3N=CNN32)cc(Cl)c1OCc1ccccc1C#N	ZINC000409379171	569387007	/nfs/dbraw/zinc/38/70/07/569387007.db2.gz	VGVVEEIUYJURMS-MRXNPFEDSA-N	0	0	409.833	2.975	40	30		HFEBRN
COc1cc([C@@H]2CC(=O)N=C3N=CNN32)cc(Cl)c1OCc1ccccc1C#N	ZINC000409379170	569387157	/nfs/dbraw/zinc/38/71/57/569387157.db2.gz	VGVVEEIUYJURMS-INIZCTEOSA-N	0	0	409.833	2.975	40	30		HFEBRN