smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CS(=O)(=O)OCCN(CCOS(C)(=O)=O)c1ccc(C=O)cc1	ZINC000001615308	204013569	/nfs/dbraw/zinc/01/35/69/204013569.db2.gz	DCAJFQDHDVTBOS-UHFFFAOYSA-N	0	0	365.429	0.258	40	30		FCEBRN
CC1=CC(=O)/C(=C/NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1	ZINC000017221911	204652404	/nfs/dbraw/zinc/65/24/04/204652404.db2.gz	MKBCSTITRPRLGQ-XFFZJAGNSA-N	0	0	367.408	0.534	40	30		FCEBRN
CC(=O)/C=C/[C@@H]1[C@@H](C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	ZINC000072320112	205031343	/nfs/dbraw/zinc/03/13/43/205031343.db2.gz	NSDJVCFZKFOLGV-VHQILSGPSA-N	0	0	372.458	0.389	40	30	biogenic,in-vitro	FCEBRN
C=CCOC(=O)C1=C(C)NC(=O)[C@]12c1ccccc1OC(N)=C2C(=O)OC	ZINC000004517230	206179675	/nfs/dbraw/zinc/17/96/75/206179675.db2.gz	CGAJUYWXYYHJPH-LJQANCHMSA-N	0	0	370.361	0.793	40	30		FCEBRN
COc1cc(/C=N/n2nnnc2N)c(Br)cc1OC(C)=O	ZINC000197839118	488438539	/nfs/dbraw/zinc/43/85/39/488438539.db2.gz	UKFCAEJVARBYMK-LHHJGKSTSA-N	0	0	355.152	0.834	40	30		FCEBRN
CCCC(=O)NC1=C(N2CC2)C(=O)C(NC(=O)CCC)=C(N2CC2)C1=O	ZINC000102843013	488498972	/nfs/dbraw/zinc/49/89/72/488498972.db2.gz	NXGVCPVLNVWSJF-UHFFFAOYSA-N	0	0	360.414	0.025	40	30		FCEBRN
CCc1nnc(NN=Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2OC)n1N	ZINC000408719912	490354336	/nfs/dbraw/zinc/35/43/36/490354336.db2.gz	HNCGJILMQVAGSX-MKMNVTDBSA-N	0	0	350.295	0.825	40	30		FCEBRN
Cc1cc(C)n(CC(=O)Nc2ccc(S(N)(=O)=O)cc2)c(=O)c1C#N	ZINC000409412038	534106445	/nfs/dbraw/zinc/10/64/45/534106445.db2.gz	QIKAVGAPDQPADC-UHFFFAOYSA-N	0	0	360.395	0.623	40	30		FCEBRN
C=CCNS(=O)(=O)c1ccc(O[C@H](C)C(=O)N2CCOCC2)cc1	ZINC000408597570	526672575	/nfs/dbraw/zinc/67/25/75/526672575.db2.gz	VGAZCCLMPOTHHW-CYBMUJFWSA-N	0	0	354.428	0.777	40	30		FCEBRN
CC(=O)ON=c1[nH]c2cc([N+](=O)[O-])c([N+](=O)[O-])cc2[nH]c1=NOC(C)=O	ZINC000408723159	527116836	/nfs/dbraw/zinc/11/68/36/527116836.db2.gz	ZQJHJCBEWIFNLF-UHFFFAOYSA-N	0	0	366.246	0.070	40	30		FCEBRN
Cn1nccc1C(=O)N1C[C@@H]2COC[C@]2(COc2ccc(C#N)cn2)C1	ZINC000096109121	205825587	/nfs/dbraw/zinc/82/55/87/205825587.db2.gz	GSDAPBYRHHABHV-KDOFPFPSSA-N	0	0	353.382	0.854	40	30		FCEBRN
COc1cc(/C=N/O)cc(I)c1OCC(N)=O	ZINC000006180858	533482742	/nfs/dbraw/zinc/48/27/42/533482742.db2.gz	DOZYWBBINZEKKU-YIXHJXPBSA-N	0	0	350.112	0.972	40	30		FCEBRN
COC[C@H]1CN(S(C)(=O)=O)CC12CCN(c1cnc(C#N)nc1)CC2	ZINC000247909373	132292258	/nfs/dbraw/zinc/29/22/58/132292258.db2.gz	XZWQIKUCNFXPGI-CYBMUJFWSA-N	0	0	365.459	0.473	40	30		FCEBRN
CC(C)=CC(=O)CC(=O)C(=O)NCCNC(=O)C(=O)CC(=O)C=C(C)C	ZINC000102948160	222315378	/nfs/dbraw/zinc/31/53/78/222315378.db2.gz	HFTIYKYKYMRZLU-UHFFFAOYSA-N	0	0	364.398	0.208	40	30		FCEBRN
COC1=C(OC)[C@H]([C@H](O)COS(=O)(=O)c2ccc(C)cc2)OC1=O	ZINC000003843043	229147228	/nfs/dbraw/zinc/14/72/28/229147228.db2.gz	SEIROUTUMXKUMI-NEPJUHHUSA-N	0	0	358.368	0.491	40	30		FCEBRN
Cn1cccc1C(=O)NC[C@H]1CO[C@@H]2CN(c3cnc(C#N)nc3)C[C@H]12	ZINC000306140353	488894609	/nfs/dbraw/zinc/89/46/09/488894609.db2.gz	URAOFQMZDPDWCF-JGGQBBKZSA-N	0	0	352.398	0.568	40	30		FCEBRN
CC[N@@H+]1C[C@H]2CN(C(=O)c3cccc(C#N)c3)CCN2C[C@H](C(=O)[O-])C1	ZINC000096064123	488488954	/nfs/dbraw/zinc/48/89/54/488488954.db2.gz	LHJYNCSULMKOHU-SJORKVTESA-N	0	0	356.426	0.721	40	30		FCEBRN
CC(=O)NC1=C(N2CC2(C)C)C(=O)C(NC(C)=O)=C(N2CC2(C)C)C1=O	ZINC000104158951	488504061	/nfs/dbraw/zinc/50/40/61/488504061.db2.gz	KWGWVEKYUCKHTC-UHFFFAOYSA-N	0	0	360.414	0.022	40	30		FCEBRN
C=C1C(=O)[C@]23[C@@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12[C@H](O)CCC(C)(C)[C@H]1C[C@H]3O[C@H]2O	ZINC000250807440	518659060	/nfs/dbraw/zinc/65/90/60/518659060.db2.gz	RYEFZQVSHQBOCF-MGCUZEMYSA-N	0	0	364.438	0.374	40	30		FCEBRN
CCc1ccc(NC(=O)[C@@H]2CC(=O)C(C(=O)OC)=C3C(=O)NCCN32)cc1	ZINC000008559578	529685113	/nfs/dbraw/zinc/68/51/13/529685113.db2.gz	BPFLZVQGKSJJGJ-ZDUSSCGKSA-N	0	0	371.393	0.388	40	30		FCEBRN
CN(C)C(=O)COC[C@H]1CCOC12CN(C(=O)c1cccc(C#N)c1)C2	ZINC000306125672	203785029	/nfs/dbraw/zinc/78/50/29/203785029.db2.gz	CXLATJJJKTWXBP-MRXNPFEDSA-N	0	0	357.410	0.894	40	30		FCEBRN
C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000005734580	204223887	/nfs/dbraw/zinc/22/38/87/204223887.db2.gz	SDHTXBWLVGWJFT-PBSRQUOJSA-N	0	0	364.438	0.376	40	30		FCEBRN
CC[N@@H+]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)CCN2C[C@H](C(=O)[O-])C1	ZINC000107768766	206024056	/nfs/dbraw/zinc/02/40/56/206024056.db2.gz	LHJYNCSULMKOHU-IAGOWNOFSA-N	0	0	356.426	0.721	40	30		FCEBRN
CN1C[C@@H](C(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)CC1=O	ZINC000012326182	487550629	/nfs/dbraw/zinc/55/06/29/487550629.db2.gz	SJCLPZKXHWKPCZ-INIZCTEOSA-N	0	0	368.437	0.829	40	30		FCEBRN
CCOC(=O)[C@H]1C(=O)C(=O)NC1N=Nc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000103587022	488502659	/nfs/dbraw/zinc/50/26/59/488502659.db2.gz	ZXJMLVSYQOSYOQ-VIFPVBQESA-N	0	0	354.706	0.852	40	30		FCEBRN
C[C@@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	ZINC000103635846	488503278	/nfs/dbraw/zinc/50/32/78/488503278.db2.gz	VTZRUMKJVGFNAZ-QMTHXVAHSA-N	0	0	350.327	0.269	40	30		FCEBRN
CS(=O)(=O)N1CC[C@H](CNC(=O)N2CCOC[C@H](C3CCC3)C2)C1	ZINC000330192708	489078882	/nfs/dbraw/zinc/07/88/82/489078882.db2.gz	ACKXHQJNRCXADO-UKRRQHHQSA-N	0	0	359.492	0.930	40	30		FCEBRN
COCCNC(=O)[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21	ZINC000575405996	491552687	/nfs/dbraw/zinc/55/26/87/491552687.db2.gz	WHWSLHJDUFYBGL-INIZCTEOSA-N	0	0	353.382	0.714	40	30		FCEBRN
CN1C(=O)C(=Cc2ccc(CN(CCC#N)S(C)(=O)=O)o2)NC1=S	ZINC000409141773	530039683	/nfs/dbraw/zinc/03/96/83/530039683.db2.gz	WQYQWKBCWZKKCG-WQLSENKSSA-N	0	0	368.440	0.642	40	30		FCEBRN
CS(=O)(=O)OC[C@@H]1OC2(CCCCC2)O[C@H]1COS(C)(=O)=O	ZINC000001691358	204017329	/nfs/dbraw/zinc/01/73/29/204017329.db2.gz	LUAYJSOIHOTXSI-QWRGUYRKSA-N	0	0	358.434	0.383	40	30		FCEBRN
COc1ccc([C@@H]2[C@H](C#N)[C@](O)(c3ccccc3)NC(=O)[C@@H]2C(N)=O)cc1	ZINC000004832450	204167557	/nfs/dbraw/zinc/16/75/57/204167557.db2.gz	DSWJQHRZDJVBDE-PFRQMTDMSA-N	0	0	365.389	0.995	40	30		FCEBRN
COc1ccc([C@H]2[C@@H](C#N)[C@](O)(c3ccccc3)NC(=O)[C@@H]2C(N)=O)cc1	ZINC000004832459	204168166	/nfs/dbraw/zinc/16/81/66/204168166.db2.gz	DSWJQHRZDJVBDE-NHAYFPRASA-N	0	0	365.389	0.995	40	30		FCEBRN
COc1ccc(S(=O)(=O)N=C2NCN(C[C@@H]3CCCO3)CN2)cc1	ZINC000040387150	205068249	/nfs/dbraw/zinc/06/82/49/205068249.db2.gz	ZUCCCNIRJRYGMV-ZDUSSCGKSA-N	0	0	354.432	0.329	40	30		FCEBRN
COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccccn3)CN2)cc1	ZINC000040387138	205068508	/nfs/dbraw/zinc/06/85/08/205068508.db2.gz	PKWNJGDDRVZILW-UHFFFAOYSA-N	0	0	361.427	0.745	40	30		FCEBRN
CCOc1cc(/C=N/n2nnnc2N)cc(I)c1O	ZINC000005336071	487487910	/nfs/dbraw/zinc/48/79/10/487487910.db2.gz	STHQCRRWPYMTAE-WLRTZDKTSA-N	0	0	374.142	0.846	40	30		FCEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC)[C@H]1OS(C)(=O)=O	ZINC000037246056	487805629	/nfs/dbraw/zinc/80/56/29/487805629.db2.gz	FLEHMJRFVFPMEQ-AYCBFJCHSA-N	0	0	374.411	0.832	40	30		FCEBRN
CC[C@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@@H](O)[C@@H]2CO1	ZINC000253389729	521999281	/nfs/dbraw/zinc/99/92/81/521999281.db2.gz	ZMOXNUGOJSHBRR-IDWRIYDKSA-N	0	0	352.427	0.852	40	30	biogenic,in-vitro	FCEBRN
CC(=O)Nc1ccc(S(=O)(=O)NC2=NCN(CCS)CN2)cc1	ZINC000019332426	527023906	/nfs/dbraw/zinc/02/39/06/527023906.db2.gz	VTQYZXFDSTXGSC-UHFFFAOYSA-N	0	0	357.461	0.029	40	30		FCEBRN
N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCCC2	ZINC000005537180	204213934	/nfs/dbraw/zinc/21/39/34/204213934.db2.gz	WHZHBDCMWKMMOX-OTJKEOIZSA-N	0	0	366.439	0.331	40	30		FCEBRN
C=CCn1c2nnc(SCC(=O)NC(N)=O)n2c2ccccc2c1=O	ZINC000003572779	205070486	/nfs/dbraw/zinc/07/04/86/205070486.db2.gz	GKZBIIIFZDAKHL-UHFFFAOYSA-N	0	0	358.383	0.517	40	30		FCEBRN
COc1ccc(S(=O)(=O)N=C2NCN(Cc3cccnc3)CN2)cc1	ZINC000040387136	205068087	/nfs/dbraw/zinc/06/80/87/205068087.db2.gz	ZOWXNZBAVNRQSQ-UHFFFAOYSA-N	0	0	361.427	0.745	40	30		FCEBRN
CCCCN1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387394	205068516	/nfs/dbraw/zinc/06/85/16/205068516.db2.gz	JMCQHSZDNZHLIV-UHFFFAOYSA-N	0	0	354.461	0.946	40	30		FCEBRN
Cc1[n-]n(-c2ccccc2)c(=O)c1C=[NH+]CCNC(=O)c1nonc1N	ZINC000100371123	205943564	/nfs/dbraw/zinc/94/35/64/205943564.db2.gz	IKEQGORPPICDON-NVMNQCDNSA-N	0	0	355.358	0.700	40	30		FCEBRN
CC1=C(CC[C@@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O	ZINC000049181280	206086679	/nfs/dbraw/zinc/08/66/79/206086679.db2.gz	MRTYYJWDYPABSE-MRFNCXEPSA-N	0	0	372.458	0.677	40	30	biogenic,in-vitro	FCEBRN
CN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@@H]21	ZINC000032508446	487777859	/nfs/dbraw/zinc/77/78/59/487777859.db2.gz	TVYRLHPKGVFOTK-VJRJVXFNSA-N	0	0	363.461	0.238	40	30		FCEBRN
CO[C@H]1O[C@@H](C)[C@@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O	ZINC000095871130	488487159	/nfs/dbraw/zinc/48/71/59/488487159.db2.gz	RQWIFFZBWFOWSZ-PLTLITPRSA-N	0	0	374.411	0.753	40	30		FCEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1	ZINC000101313604	488494540	/nfs/dbraw/zinc/49/45/40/488494540.db2.gz	UVJLNGHNFSOFQT-SAFUZZNQSA-N	0	0	370.452	0.943	40	30		FCEBRN
COCCN1C(=O)C(=O)C(=C(C)NCCO)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000101545672	488494763	/nfs/dbraw/zinc/49/47/63/488494763.db2.gz	RTVSKAWXDULHBJ-SZGZABIGSA-N	0	0	363.370	0.550	40	30		FCEBRN
COc1ccc(/C=N/OCC(=O)O[C@@H](C(=O)NC(N)=O)C(C)C)cc1	ZINC000007806460	523452717	/nfs/dbraw/zinc/45/27/17/523452717.db2.gz	JNKUQGLIBLNBCX-GHIJENOOSA-N	0	0	351.359	0.808	40	30		FCEBRN
COC(=O)[C@@H]1C[C@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1	ZINC000096125904	523792641	/nfs/dbraw/zinc/79/26/41/523792641.db2.gz	AKWWVKKYRCEOCX-STQMWFEESA-N	0	0	357.384	0.915	40	30		FCEBRN
COc1cccc(/C=N/n2nnnc2N)c1OCC(=O)N1CCCCC1	ZINC000001005400	525775391	/nfs/dbraw/zinc/77/53/91/525775391.db2.gz	BHGNSUNFNVGRBX-VCHYOVAHSA-N	0	0	359.390	0.537	40	30		FCEBRN
C=C(C)C(CCc1nc(N)nc(N)n1)(CCc1nc(N)nc(N)n1)C(C)=O	ZINC000001666709	526436751	/nfs/dbraw/zinc/43/67/51/526436751.db2.gz	ZGGKQKJHRLKVRZ-UHFFFAOYSA-N	0	0	372.437	0.102	40	30		FCEBRN
O=S1(=O)OCCOS(=O)(=O)C1(Br)Br	ZINC000073242832	527316671	/nfs/dbraw/zinc/31/66/71/527316671.db2.gz	AAIAQPAOSBKULH-UHFFFAOYSA-N	0	0	360.001	0.094	40	30		FCEBRN
NS(=O)(=O)[C@@H]1CCCN(C(=O)N[C@H]2CCN(c3ccccn3)C2)C1	ZINC000328767226	663365564	/nfs/dbraw/zinc/36/55/64/663365564.db2.gz	FPZJXZBLMSCLEO-QWHCGFSZSA-N	0	0	353.448	0.327	40	30		FCEBRN
CN(C)C(=O)COC[C@@H]1CCOC12CN(C(=O)c1cccc(C#N)c1)C2	ZINC000306125671	203785346	/nfs/dbraw/zinc/78/53/46/203785346.db2.gz	CXLATJJJKTWXBP-INIZCTEOSA-N	0	0	357.410	0.894	40	30		FCEBRN
COCC(=O)NCC[C@H]1CCOC12CN(C(=O)c1cccc(C#N)c1)C2	ZINC000306139035	203791322	/nfs/dbraw/zinc/79/13/22/203791322.db2.gz	SNPZDBSKENGQAJ-INIZCTEOSA-N	0	0	357.410	0.942	40	30		FCEBRN
C=CCOC[C@H]1c2nnn(C)c2CCN1S(=O)(=O)c1cn(C)cn1	ZINC000096045274	203818911	/nfs/dbraw/zinc/81/89/11/203818911.db2.gz	LPIFTWYFIKTKNE-LBPRGKRZSA-N	0	0	352.420	0.039	40	30		FCEBRN
CCOC(=O)[C@@H](C#N)[C@H](c1ccc2c(c1)OCO2)N(CCO)CCO	ZINC000001561586	204011585	/nfs/dbraw/zinc/01/15/85/204011585.db2.gz	YANPPBDLIQOQBK-BBRMVZONSA-N	0	0	350.371	0.446	40	30		FCEBRN
CC1=CC(=O)/C(=C\NC(=S)Nc2ccc(S(N)(=O)=O)cc2)C(=O)O1	ZINC000104301175	206000128	/nfs/dbraw/zinc/00/01/28/206000128.db2.gz	MKBCSTITRPRLGQ-YRNVUSSQSA-N	0	0	367.408	0.534	40	30		FCEBRN
COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2cc(C)cc(C)c2)CC1=O	ZINC000008559086	533270493	/nfs/dbraw/zinc/27/04/93/533270493.db2.gz	PFEPUHJVGOJDQR-CYBMUJFWSA-N	0	0	371.393	0.442	40	30		FCEBRN
C=CCOC[C@@H]1c2nnn(C)c2CCN1S(=O)(=O)c1cn(C)cn1	ZINC000096045275	488488985	/nfs/dbraw/zinc/48/89/85/488488985.db2.gz	LPIFTWYFIKTKNE-GFCCVEGCSA-N	0	0	352.420	0.039	40	30		FCEBRN
CCc1nnc([N-][NH+]=Cc2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1N	ZINC000408973798	490354130	/nfs/dbraw/zinc/35/41/30/490354130.db2.gz	BSNZZSRTAGEWIL-LICLKQGHSA-N	0	0	360.378	0.745	40	30		FCEBRN
COCCNC(=O)[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2cncn21	ZINC000585095788	491719444	/nfs/dbraw/zinc/71/94/44/491719444.db2.gz	KYWLUQVVPIXSGW-INIZCTEOSA-N	0	0	353.382	0.714	40	30		FCEBRN
O=C(C(O)C(=CNNc1ccccc1)NNc1ccccc1)[C@H](O)CO	ZINC000005047798	534380514	/nfs/dbraw/zinc/38/05/14/534380514.db2.gz	BZVNQJMWJJOFFB-JSMHZFJCSA-N	0	0	358.398	0.627	40	30		FCEBRN
COc1nc(N=NCc2ccc3c(c2)OCO3)nc(N2CCOCC2)n1	ZINC000005515229	524979413	/nfs/dbraw/zinc/97/94/13/524979413.db2.gz	PZBVRHATULYENL-RQZCQDPDSA-N	0	0	358.358	0.892	40	30		FCEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1	ZINC000101313609	205957583	/nfs/dbraw/zinc/95/75/83/205957583.db2.gz	UVJLNGHNFSOFQT-QVDVFPETSA-N	0	0	370.452	0.943	40	30		FCEBRN
CS(=O)(=O)OC[C@H]1OC2(CCCCC2)O[C@H]1COS(C)(=O)=O	ZINC000104386712	206001444	/nfs/dbraw/zinc/00/14/44/206001444.db2.gz	LUAYJSOIHOTXSI-PHIMTYICSA-N	0	0	358.434	0.383	40	30		FCEBRN
COc1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)c(OC)c1	ZINC000020636220	206334766	/nfs/dbraw/zinc/33/47/66/206334766.db2.gz	CECJXLJRYYRSSX-UHFFFAOYSA-N	0	0	367.365	0.770	40	30		FCEBRN
CN(C)C(=O)N1CCOC[C@]2(CN(c3cccc(C#N)c3)C(=O)CO2)C1	ZINC000096240145	132223695	/nfs/dbraw/zinc/22/36/95/132223695.db2.gz	MPBHXPCHZMBDFS-GOSISDBHSA-N	0	0	358.398	0.674	40	30		FCEBRN
O=C(NC[C@H]1CCCS1(=O)=O)N1CCN(c2ccc(F)cn2)CC1	ZINC000329257776	229697716	/nfs/dbraw/zinc/69/77/16/229697716.db2.gz	DEEDPBOLDIMXGF-CYBMUJFWSA-N	0	0	356.423	0.834	40	30		FCEBRN
CN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@H]2CS(=O)(=O)C[C@H]21	ZINC000032508445	487777076	/nfs/dbraw/zinc/77/70/76/487777076.db2.gz	TVYRLHPKGVFOTK-MANLECSSSA-N	0	0	363.461	0.238	40	30		FCEBRN
CCOC(=O)[C@@H]1C(=O)C(=O)NC1N=Nc1cc(Cl)ccc1[N+](=O)[O-]	ZINC000100998765	488494475	/nfs/dbraw/zinc/49/44/75/488494475.db2.gz	NHZYZOHCFKYSOV-SECBINFHSA-N	0	0	354.706	0.852	40	30		FCEBRN
C[C@H](O)[C@@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	ZINC000103635842	488503288	/nfs/dbraw/zinc/50/32/88/488503288.db2.gz	VTZRUMKJVGFNAZ-IINYFYTJSA-N	0	0	350.327	0.269	40	30		FCEBRN
Cn1cc(CCCNC(=O)N2CCC[C@@H](CNS(C)(=O)=O)C2)cn1	ZINC000330449212	489103345	/nfs/dbraw/zinc/10/33/45/489103345.db2.gz	ZKFWWRULXRPEML-AWEZNQCLSA-N	0	0	357.480	0.528	40	30		FCEBRN
COCC(=O)NC[C@H]1CCC2(CN(C(=O)c3cccc(C#N)c3)C2)OC1	ZINC000575405083	491552626	/nfs/dbraw/zinc/55/26/26/491552626.db2.gz	RTCFTUQFLLOADI-OAHLLOKOSA-N	0	0	357.410	0.942	40	30		FCEBRN
C#CCNC(=O)NCCCC[C@@H](NC(C)=O)C(=O)NCc1ccccc1	ZINC000005663221	518280348	/nfs/dbraw/zinc/28/03/48/518280348.db2.gz	TWFOIWBAYSOYGK-QGZVFWFLSA-N	0	0	358.442	0.910	40	30		FCEBRN
CC[C@@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@H](O)[C@@H]2CO1	ZINC000035455849	522325525	/nfs/dbraw/zinc/32/55/25/522325525.db2.gz	ZMOXNUGOJSHBRR-PUUUUXGNSA-N	0	0	352.427	0.852	40	30	biogenic,in-vitro	FCEBRN
O=C(C(O)C(=CNNc1ccccc1)NNc1ccccc1)[C@H](O)CO	ZINC000102454382	527585881	/nfs/dbraw/zinc/58/58/81/527585881.db2.gz	BZVNQJMWJJOFFB-HLKNDZICSA-N	0	0	358.398	0.627	40	30		FCEBRN
CCOC(=O)C(=O)NCc1ccc(C=C2NC(C)=C(C(=O)OC)C2=O)o1	ZINC000409182751	528545657	/nfs/dbraw/zinc/54/56/57/528545657.db2.gz	NPNBVYAPGHATKI-KPKJPENVSA-N	0	0	362.338	0.419	40	30		FCEBRN
CCc1ccc(NC(=O)[C@H]2CC(=O)C(C(=O)OC)=C3C(=O)NCCN32)cc1	ZINC000008559579	529686143	/nfs/dbraw/zinc/68/61/43/529686143.db2.gz	BPFLZVQGKSJJGJ-CYBMUJFWSA-N	0	0	371.393	0.388	40	30		FCEBRN
COC(=O)CC[C@H](NC(=S)N/N=C(\C)c1ccccn1)C(=O)OC	ZINC000005811855	204225251	/nfs/dbraw/zinc/22/52/51/204225251.db2.gz	LYXQTZMJTROGIT-NNLQFVHNSA-N	0	0	352.416	0.765	40	30		FCEBRN
CC(C)CN1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387494	205067544	/nfs/dbraw/zinc/06/75/44/205067544.db2.gz	JNQXAWVZRFTOFY-UHFFFAOYSA-N	0	0	354.461	0.802	40	30		FCEBRN
CS(=O)(=O)OC[C@H]1OC(c2ccccc2)O[C@H]1COS(C)(=O)=O	ZINC000104386870	206001796	/nfs/dbraw/zinc/00/17/96/206001796.db2.gz	WNWIMGHYIRJHFG-FUNVUKJBSA-N	0	0	366.413	0.422	40	30		FCEBRN
C=CCNC(=O)N1CCC(O)(c2csc(CN3CC[C@@H](O)C3)n2)CC1	ZINC000225465567	206118838	/nfs/dbraw/zinc/11/88/38/206118838.db2.gz	VJZGPTHGLBUOTC-CYBMUJFWSA-N	0	0	366.487	0.889	40	30	biogenic,in-vitro	FCEBRN
COC1=C(OC)[C@@H]([C@@H](O)COS(=O)(=O)c2ccc(C)cc2)OC1=O	ZINC000003843040	533030520	/nfs/dbraw/zinc/03/05/20/533030520.db2.gz	SEIROUTUMXKUMI-NWDGAFQWSA-N	0	0	358.368	0.491	40	30		FCEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1OS(C)(=O)=O	ZINC000005669922	533306961	/nfs/dbraw/zinc/30/69/61/533306961.db2.gz	MGVLXQKJPFBBTF-LZXPERKUSA-N	0	0	360.384	0.178	40	30		FCEBRN
CN(C1=C(Cl)C(=O)c2ccccc2C1=O)[C@@H]1CS(=O)(=O)C[C@@H]1O	ZINC000016186710	487586608	/nfs/dbraw/zinc/58/66/08/487586608.db2.gz	JMWQZSFBPZFWIN-MNOVXSKESA-N	0	0	355.799	0.606	40	30		FCEBRN
C=CCNC(=O)c1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2)cc1	ZINC000022593666	487622114	/nfs/dbraw/zinc/62/21/14/487622114.db2.gz	TVTYNZOBICTIOT-UHFFFAOYSA-N	0	0	351.428	0.455	40	30		FCEBRN
C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]12CO[C@@]3(O)[C@H](O)[C@H]1C(C)(C)CC[C@H]2O	ZINC000064622075	488314545	/nfs/dbraw/zinc/31/45/45/488314545.db2.gz	SDHTXBWLVGWJFT-DTPWMGHCSA-N	0	0	364.438	0.376	40	30		FCEBRN
C#CCNC(=O)[C@@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2	ZINC000072326644	488379588	/nfs/dbraw/zinc/37/95/88/488379588.db2.gz	SYJDLZBEADDNGB-BFUOFWGJSA-N	0	0	355.394	0.656	40	30		FCEBRN
COc1c(CN=Nc2nncn2N)cc(Br)cc1[N+](=O)[O-]	ZINC000408720551	490354013	/nfs/dbraw/zinc/35/40/13/490354013.db2.gz	UFMQKJACOGPWHM-YIXHJXPBSA-N	0	0	356.140	1.117	40	30		FCEBRN
COc1c(C=NNc2nnc(C)n2N)cc(Br)cc1[N+](=O)[O-]	ZINC000408720453	490354442	/nfs/dbraw/zinc/35/44/42/490354442.db2.gz	PQCXKONCPIJPMI-LHHJGKSTSA-N	0	0	370.167	1.426	40	30		FCEBRN
Cn1cnc(C(=O)N2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)n1	ZINC000585108875	491719979	/nfs/dbraw/zinc/71/99/79/491719979.db2.gz	AODNRAINVMMXQN-DYVFJYSZSA-N	0	0	354.370	0.249	40	30		FCEBRN
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)C[C@H](O)C(C)=C[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000253390551	518586266	/nfs/dbraw/zinc/58/62/66/518586266.db2.gz	JGWDBQRLOBLTHU-FJASSWDUSA-N	0	0	364.394	0.993	40	30	biogenic,in-vitro	FCEBRN
C=C1C(=O)[C@]23[C@@H](O)[C@H]1C[C@@H](O)[C@H]2[C@]12[C@H](O)CCC(C)(C)[C@H]1C[C@H]3O[C@H]2O	ZINC000250807450	518659252	/nfs/dbraw/zinc/65/92/52/518659252.db2.gz	RYEFZQVSHQBOCF-ZQYHSBIVSA-N	0	0	364.438	0.374	40	30		FCEBRN
CC1=C(CC[C@H](C)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C(C)(C)CCC1=O	ZINC000049181283	209334066	/nfs/dbraw/zinc/33/40/66/209334066.db2.gz	MRTYYJWDYPABSE-IUDADELYSA-N	0	0	372.458	0.677	40	30	biogenic,in-vitro	FCEBRN
N#Cc1cccc(N2C[C@@]3(F)CN(C(=O)c4nc[nH]n4)C[C@@]3(F)C2=O)c1	ZINC000306141635	206672042	/nfs/dbraw/zinc/67/20/42/206672042.db2.gz	WCQQNIFHPCQKRR-JKSUJKDBSA-N	0	0	358.308	0.596	40	30		FCEBRN
CC(C)=CCNc1ncnc2c1c(C#N)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005105271	207080011	/nfs/dbraw/zinc/08/00/11/207080011.db2.gz	TXNNQVGUHWYSSM-ZCTGUTNYSA-N	0	0	359.386	0.293	40	30	in-vitro	FCEBRN
N#Cc1cc2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]3O)c1=S)CCCCC2	ZINC000005537182	207104704	/nfs/dbraw/zinc/10/47/04/207104704.db2.gz	WHZHBDCMWKMMOX-CQJMVSDSSA-N	0	0	366.439	0.331	40	30		FCEBRN
N#Cc1cc2c(n([C@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCCC2	ZINC000005537168	207105730	/nfs/dbraw/zinc/10/57/30/207105730.db2.gz	WHZHBDCMWKMMOX-GCSSGZNBSA-N	0	0	366.439	0.331	40	30		FCEBRN
CCOC(=O)C(C#N)=C1NC(N)=C(C(=O)OCC)C[C@@H]1C(=O)OCC	ZINC000035182988	208120325	/nfs/dbraw/zinc/12/03/25/208120325.db2.gz	DOZYLHANTHNZSA-ONGXEEELSA-N	0	0	351.359	0.447	40	30		FCEBRN
COc1ccc(S(=O)(=O)N=C2NCN(C[C@H]3CCCO3)CN2)cc1	ZINC000040387152	208596276	/nfs/dbraw/zinc/59/62/76/208596276.db2.gz	ZUCCCNIRJRYGMV-CYBMUJFWSA-N	0	0	354.432	0.329	40	30		FCEBRN
CN(C)C(=O)N1CCOC[C@@]2(CN(c3cccc(C#N)c3)C(=O)CO2)C1	ZINC000096240146	132223763	/nfs/dbraw/zinc/22/37/63/132223763.db2.gz	MPBHXPCHZMBDFS-SFHVURJKSA-N	0	0	358.398	0.674	40	30		FCEBRN
C=C(C)Cn1c(=O)c2c(nc3n(CC(=O)OC)c(C)c(C)n32)n(C)c1=O	ZINC000096306571	488490998	/nfs/dbraw/zinc/49/09/98/488490998.db2.gz	GOFGSPOFFNBUQS-UHFFFAOYSA-N	0	0	359.386	0.515	40	30		FCEBRN
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	ZINC000245227461	518843600	/nfs/dbraw/zinc/84/36/00/518843600.db2.gz	NXZFGSYSPKSJBK-OJOVYZNWSA-N	0	0	373.453	0.518	40	30		FCEBRN
CCCCN1CNC(=NS(=O)(=O)c2ccc(NC(C)=O)cc2)NC1	ZINC000019330773	209608827	/nfs/dbraw/zinc/60/88/27/209608827.db2.gz	IUFZVDUVLCAMSQ-UHFFFAOYSA-N	0	0	353.448	0.900	40	30		FCEBRN
CC(=O)OC[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(S)S	ZINC000004773042	207048702	/nfs/dbraw/zinc/04/87/02/207048702.db2.gz	ZQRYGOWQLQGPMT-UTUOFQBUSA-N	0	0	368.429	0.530	40	30		FCEBRN
CC(C)=CCNc1ncnc2c1c(C#N)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005105272	207080835	/nfs/dbraw/zinc/08/08/35/207080835.db2.gz	TXNNQVGUHWYSSM-SYEQVDHESA-N	0	0	359.386	0.293	40	30	in-vitro	FCEBRN
CCOC(=O)C(C#N)=C1NC(N)=C(C(=O)OCC)C[C@H]1C(=O)OCC	ZINC000035182987	208119921	/nfs/dbraw/zinc/11/99/21/208119921.db2.gz	DOZYLHANTHNZSA-KOLCDFICSA-N	0	0	351.359	0.447	40	30		FCEBRN
CCCCN1CNC(=NS(=O)(=O)c2ccc(OC)c(OC)c2)NC1	ZINC000040386969	208248394	/nfs/dbraw/zinc/24/83/94/208248394.db2.gz	UIJHIJDIYUAFAG-UHFFFAOYSA-N	0	0	356.448	0.958	40	30		FCEBRN
CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031155673	263391278	/nfs/dbraw/zinc/39/12/78/263391278.db2.gz	NYLNHNDMNOPWAZ-CODAKJSOSA-N	0	0	372.458	0.533	40	30	biogenic,in-vitro	FCEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC(O)=C(C=O)[C@@H]3C(=O)C[C@]21C	ZINC000036371113	487801438	/nfs/dbraw/zinc/80/14/38/487801438.db2.gz	QUFSABVZBCBMNC-FNQLWRNYSA-N	0	0	364.394	0.649	40	30		FCEBRN
CC(=O)/C=C/[C@@H]1[C@H](C)C[C@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	ZINC000038544245	487807186	/nfs/dbraw/zinc/80/71/86/487807186.db2.gz	NSDJVCFZKFOLGV-HCVOOVNWSA-N	0	0	372.458	0.389	40	30	biogenic,in-vitro	FCEBRN
Cc1noc(CC(=O)N2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)n1	ZINC000585109103	491719844	/nfs/dbraw/zinc/71/98/44/491719844.db2.gz	VBOUSRZYGLUYSV-KDOFPFPSSA-N	0	0	369.381	0.741	40	30		FCEBRN
CC(C)(C)OC(=O)N(CCOS(C)(=O)=O)CCOS(C)(=O)=O	ZINC000100266294	518798084	/nfs/dbraw/zinc/79/80/84/518798084.db2.gz	FJTVVBCCDFGBPJ-UHFFFAOYSA-N	0	0	361.438	0.176	40	30		FCEBRN
COC(=O)c1ccn(CSc2nncn2/N=C/c2cnn(C)c2C)n1	ZINC000002733120	522298972	/nfs/dbraw/zinc/29/89/72/522298972.db2.gz	RQMRMHXMXLALHD-REZTVBANSA-N	0	0	360.403	0.935	40	30		FCEBRN
O=C(NCC[C@H](O)C(=O)ON1C(=O)CCC1=O)OCc1ccccc1	ZINC000100362537	526384467	/nfs/dbraw/zinc/38/44/67/526384467.db2.gz	GXUXZODCJQNXBE-LBPRGKRZSA-N	0	0	350.327	0.271	40	30		FCEBRN
C=CCNC(=O)C(=O)NCCc1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000022228133	526520975	/nfs/dbraw/zinc/52/09/75/526520975.db2.gz	BNWGVECLCJDBBJ-UHFFFAOYSA-N	0	0	365.455	0.432	40	30		FCEBRN
CCOc1cc(/C=N/n2nnnc2N)ccc1OCC(=O)N1CCCCC1	ZINC000001107634	528200664	/nfs/dbraw/zinc/20/06/64/528200664.db2.gz	ZMXQLAIKJLRFFQ-YBFXNURJSA-N	0	0	373.417	0.928	40	30		FCEBRN
CCN(CC)S(=O)(=O)c1cccc(NN=C(C(=O)C#N)C(=O)C#N)c1	ZINC001554503322	1268770131	/nfs/dbraw/zinc/77/01/31/1268770131.db2.gz	BQVOPMVIXQWUQO-UHFFFAOYSA-N	0	0	361.383	0.670	40	30		FCEBRN
CCC(=O)NC1=C(N2C[C@H]2C)C(=O)C(NC(=O)CC)=C(N2C[C@@H]2C)C1=O	ZINC000104327124	209262003	/nfs/dbraw/zinc/26/20/03/209262003.db2.gz	VEVOWPAWRNCMBF-SKKJJOQGSA-N	0	0	360.414	0.022	40	30		FCEBRN
C[C@@H]1CC(=O)[C@H]2[C@@](O)(C1)C[C@H](O)[C@]13O[C@H]1c1c(O)cccc1C(=O)[C@]23O	ZINC000036378601	207283093	/nfs/dbraw/zinc/28/30/93/207283093.db2.gz	FXOBIDROVMXPBW-CXDCXUOBSA-N	0	0	360.362	0.241	40	30	biogenic,in-vitro	FCEBRN
C=CCNC(=O)[C@@H]1CCC(=O)N1S(=O)(=O)c1ccc(OC)c(C)c1	ZINC000028209732	263389577	/nfs/dbraw/zinc/38/95/77/263389577.db2.gz	ZEQZKRSSWVYHAO-ZDUSSCGKSA-N	0	0	352.412	0.986	40	30		FCEBRN
CN1C[C@H](C(=O)NC2(C#Cc3cncc(C(N)=O)c3)CCCCC2)CC1=O	ZINC000012326186	487550971	/nfs/dbraw/zinc/55/09/71/487550971.db2.gz	SJCLPZKXHWKPCZ-MRXNPFEDSA-N	0	0	368.437	0.829	40	30		FCEBRN
O=S1(=O)OCCCOS(=O)(=O)C1(Br)Br	ZINC000073294137	488384216	/nfs/dbraw/zinc/38/42/16/488384216.db2.gz	RMHHFOOOSCKAMR-UHFFFAOYSA-N	0	0	374.028	0.484	40	30		FCEBRN
Cc1nnc(N=NCc2cc(Br)ccc2OCCO)n1N	ZINC000408718915	490354108	/nfs/dbraw/zinc/35/41/08/490354108.db2.gz	BKVQOHKVRBTIKA-CHHVJCJISA-N	0	0	355.196	0.880	40	30		FCEBRN
COCC(=O)NC[C@@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21	ZINC000575405937	491552656	/nfs/dbraw/zinc/55/26/56/491552656.db2.gz	KZWVGLSNODCWST-MRXNPFEDSA-N	0	0	353.382	0.714	40	30		FCEBRN
C#CCNC(=O)NCCCC[C@H](NC(C)=O)C(=O)NCc1ccccc1	ZINC000005663006	518280044	/nfs/dbraw/zinc/28/00/44/518280044.db2.gz	TWFOIWBAYSOYGK-KRWDZBQOSA-N	0	0	358.442	0.910	40	30		FCEBRN
O=C(C(O)C(=CNNc1ccccc1)NNc1ccccc1)[C@H](O)CO	ZINC000018180699	534379766	/nfs/dbraw/zinc/37/97/66/534379766.db2.gz	BZVNQJMWJJOFFB-SWZWJJTLSA-N	0	0	358.398	0.627	40	30		FCEBRN
CC[C@H](C)[C@@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@H](O)[C@@H]2CO1	ZINC000035455854	521878241	/nfs/dbraw/zinc/87/82/41/521878241.db2.gz	ZMOXNUGOJSHBRR-JVJFMLDRSA-N	0	0	352.427	0.852	40	30	biogenic,in-vitro	FCEBRN
CS(=O)(=O)OCC[C@@H](COS(C)(=O)=O)NC(=O)c1ccccc1	ZINC000001596446	206889607	/nfs/dbraw/zinc/88/96/07/206889607.db2.gz	RKOGDVZHKNZGCR-LBPRGKRZSA-N	0	0	365.429	0.128	40	30		FCEBRN
CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(S)S	ZINC000004773038	207048276	/nfs/dbraw/zinc/04/82/76/207048276.db2.gz	ZQRYGOWQLQGPMT-WOPDTQHZSA-N	0	0	368.429	0.530	40	30		FCEBRN
CC(C)=CCNc1ncnc2c1c(C#N)cn2[C@@H]1O[C@@H](CO)[C@@H](O)[C@@H]1O	ZINC000005105274	207080353	/nfs/dbraw/zinc/08/03/53/207080353.db2.gz	TXNNQVGUHWYSSM-XZBIERFOSA-N	0	0	359.386	0.293	40	30	in-vitro	FCEBRN
Cn1c(N=NCc2ccc3c(c2)OCO3)nc2c1c(=O)n(C)c(=O)n2C	ZINC000031628452	208013239	/nfs/dbraw/zinc/01/32/39/208013239.db2.gz	NDKAWFGGWBPEJV-IDUWFGFVSA-N	0	0	356.342	0.145	40	30		FCEBRN
COC(=O)C1=C2C(=O)NCCN2[C@@H](C(=O)Nc2cccc(C)c2)CC1=O	ZINC000008559062	533270130	/nfs/dbraw/zinc/27/01/30/533270130.db2.gz	XHPSUZNLFYQMNM-GFCCVEGCSA-N	0	0	357.366	0.134	40	30		FCEBRN
CO[C@H]1O[C@@H]2CO[C@H](c3ccccc3)O[C@H]2[C@H](OC)[C@H]1OS(C)(=O)=O	ZINC000004530885	533306294	/nfs/dbraw/zinc/30/62/94/533306294.db2.gz	FLEHMJRFVFPMEQ-RDGWLKQMSA-N	0	0	374.411	0.832	40	30		FCEBRN
CC[C@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@H]2CO1	ZINC000143447957	521999692	/nfs/dbraw/zinc/99/96/92/521999692.db2.gz	ZMOXNUGOJSHBRR-VCFWTGMJSA-N	0	0	352.427	0.852	40	30	biogenic,in-vitro	FCEBRN
C[C@@H]1O[C@]12C[C@@H](C)[C@](C)(O)C(=O)OCC1=CCN3CC[C@@H](OC2=O)[C@@H]13	ZINC000104004808	209258535	/nfs/dbraw/zinc/25/85/35/209258535.db2.gz	IAPHXJRHXBQDQJ-RJBDXBTLSA-N	0	0	351.399	0.404	40	30		FCEBRN
C=C[C@@]1(C)CC(=O)[C@@]2(O)[C@](C)(O1)[C@@H](O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H](O)[C@@]12C	ZINC000029477570	206752482	/nfs/dbraw/zinc/75/24/82/206752482.db2.gz	WPDITXOBNLYZHH-XPSDAWRDSA-N	0	0	368.470	0.949	40	30	in-vitro	FCEBRN
C=CCN1CCN(c2ccncc2S(=O)(=O)N2CCN(C)CC2)CC1	ZINC000001566410	132373571	/nfs/dbraw/zinc/37/35/71/132373571.db2.gz	ZJHAHFRBRGYLQB-UHFFFAOYSA-N	0	0	365.503	0.326	40	30		FCEBRN
C=CCNC(=O)[C@H]1CCC(=O)N1S(=O)(=O)c1ccc(OC)c(C)c1	ZINC000028209730	263389985	/nfs/dbraw/zinc/38/99/85/263389985.db2.gz	ZEQZKRSSWVYHAO-CYBMUJFWSA-N	0	0	352.412	0.986	40	30		FCEBRN
CCOC(=O)[C@H](C#N)[C@H](c1ccc2c(c1)OCO2)N(CCO)CCO	ZINC000001561587	487470030	/nfs/dbraw/zinc/47/00/30/487470030.db2.gz	YANPPBDLIQOQBK-CJNGLKHVSA-N	0	0	350.371	0.446	40	30		FCEBRN
Cn1cnc(C(=O)N2CC[C@]3(CC(=O)N(c4ccc(C#N)cc4)C3)C2)n1	ZINC000585101587	491719742	/nfs/dbraw/zinc/71/97/42/491719742.db2.gz	IEZIBXBEDJBOMO-SFHVURJKSA-N	0	0	350.382	0.956	40	30		FCEBRN
CC[C@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@H](O)[C@@H]2CO1	ZINC000035455843	522000453	/nfs/dbraw/zinc/00/04/53/522000453.db2.gz	ZMOXNUGOJSHBRR-UFUVICBPSA-N	0	0	352.427	0.852	40	30	biogenic,in-vitro	FCEBRN
CCCCCCCCC(=O)NC1=NC(=O)N([C@@H]2C[C@@H](O)[C@@H](CO)O2)CN1	ZINC001560406135	1269202797	/nfs/dbraw/zinc/20/27/97/1269202797.db2.gz	ZUYUECOTQVRRHV-NFAWXSAZSA-N	0	0	370.450	0.660	40	30		FCEBRN
C=CCNC(=O)c1cc2c(nc3ccccn3c2=O)n(CCCO)c1=N	ZINC000100894491	209340645	/nfs/dbraw/zinc/34/06/45/209340645.db2.gz	ZIZZEXXAAZTQJY-UHFFFAOYSA-N	0	0	353.382	0.427	40	30		FCEBRN
COc1ccccc1CC(=O)N=C1S[C@@H]2CS(=O)(=O)C[C@H]2N1C	ZINC000101319076	209224352	/nfs/dbraw/zinc/22/43/52/209224352.db2.gz	OZCMJXGKYITWAU-GPPDRHIASA-N	0	0	354.453	0.965	40	30		FCEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@H]3N2C)cc1	ZINC000101318891	209223801	/nfs/dbraw/zinc/22/38/01/209223801.db2.gz	ZADAVJOQAQAVIG-MMEFHMBZSA-N	0	0	354.453	0.965	40	30		FCEBRN
N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)c2ccnnc2)C3)nc1	ZINC000096109110	209114421	/nfs/dbraw/zinc/11/44/21/209114421.db2.gz	MYIKLCZJFOOUBC-QAPCUYQASA-N	0	0	351.366	0.911	40	30		FCEBRN
COc1ccc([C@@H]2[C@@H](C#N)[C@](O)(c3ccccc3)NC(=O)[C@@H]2C(N)=O)cc1	ZINC000004832457	207052866	/nfs/dbraw/zinc/05/28/66/207052866.db2.gz	DSWJQHRZDJVBDE-PDOICOKGSA-N	0	0	365.389	0.995	40	30		FCEBRN
CCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000005220171	207088655	/nfs/dbraw/zinc/08/86/55/207088655.db2.gz	DRKFSLRJVAHNDW-LZYBPNLTSA-N	0	0	357.330	0.797	40	30		FCEBRN
C[C@@H]1CC(=O)[C@@H]2[C@@](O)(C1)C[C@H](O)[C@]13O[C@H]1c1c(O)cccc1C(=O)[C@]23O	ZINC000036378599	207282788	/nfs/dbraw/zinc/28/27/88/207282788.db2.gz	FXOBIDROVMXPBW-YZDSJOOFSA-N	0	0	360.362	0.241	40	30	biogenic,in-vitro	FCEBRN
C=CCn1c(N2CCN(C(=O)CCC)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000072260205	208186653	/nfs/dbraw/zinc/18/66/53/208186653.db2.gz	GQXCCOKLGDWSEG-UHFFFAOYSA-N	0	0	360.418	0.058	40	30		FCEBRN
COCCCN1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387434	208248568	/nfs/dbraw/zinc/24/85/68/208248568.db2.gz	QPMHMLHYFXJZLD-UHFFFAOYSA-N	0	0	370.460	0.182	40	30		FCEBRN
CS(=O)(=O)OC[C@@H]1CN(c2ccc(N3CCOCC3)c(F)c2)C(=O)O1	ZINC000071789495	136141043	/nfs/dbraw/zinc/14/10/43/136141043.db2.gz	UCVIKCGVGWBTTI-LBPRGKRZSA-N	0	0	374.390	0.964	40	30		FCEBRN
CC1=CC(=O)CC(C)(C)[C@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031155678	263391280	/nfs/dbraw/zinc/39/12/80/263391280.db2.gz	NYLNHNDMNOPWAZ-ZLEFDVGRSA-N	0	0	372.458	0.533	40	30	biogenic,in-vitro	FCEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC(O)=C(C=O)[C@@H]3C(=O)C[C@]21C	ZINC000036371112	487801678	/nfs/dbraw/zinc/80/16/78/487801678.db2.gz	QUFSABVZBCBMNC-JCRZLSAASA-N	0	0	364.394	0.649	40	30		FCEBRN
C#CCNC(=O)[C@@H](C)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2	ZINC000072326642	488379603	/nfs/dbraw/zinc/37/96/03/488379603.db2.gz	SYJDLZBEADDNGB-YJYMSZOUSA-N	0	0	355.394	0.656	40	30		FCEBRN
Cc1nnc(N=NCc2cc(I)ccc2O)n1N	ZINC000408723099	490354412	/nfs/dbraw/zinc/35/44/12/490354412.db2.gz	ZIALUNMIYLQNEN-ACAGNQJTSA-N	0	0	358.143	1.057	40	30		FCEBRN
CC(C)NC(=O)[C@@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C	ZINC000575406581	491553023	/nfs/dbraw/zinc/55/30/23/491553023.db2.gz	YRUVKPJTLIFZLN-INIZCTEOSA-N	0	0	356.426	0.608	40	30		FCEBRN
C/C(=N\OCC(=O)OCC(=O)N1CCCC1=O)c1ccc2c(c1)OCO2	ZINC000007442215	518470214	/nfs/dbraw/zinc/47/02/14/518470214.db2.gz	KPGSNOOLENIURV-WOJGMQOQSA-N	0	0	362.338	0.848	40	30		FCEBRN
OC[C@@H](O)[C@@H](O)[C@H](C/N=C/c1ccccc1O)/N=C\c1ccccc1O	ZINC000104055333	527585757	/nfs/dbraw/zinc/58/57/57/527585757.db2.gz	FQWXCFJNNNZYLV-RTZYBTCXSA-N	0	0	358.394	0.719	40	30		FCEBRN
CCOC(=O)C(C#N)=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000038330968	1245294402	/nfs/dbraw/zinc/29/44/02/1245294402.db2.gz	GFSIAMLCYWUXII-NBVRZTHBSA-N	0	0	366.399	0.562	40	30		FCEBRN
COc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)ccc1O	ZINC000102519387	209235761	/nfs/dbraw/zinc/23/57/61/209235761.db2.gz	JPCKWTLMRAJHBV-IUXPMGMMSA-N	0	0	358.358	0.131	40	30		FCEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1	ZINC000101318812	209223770	/nfs/dbraw/zinc/22/37/70/209223770.db2.gz	VEZYMFDICNHBLE-QVDVFPETSA-N	0	0	370.452	0.943	40	30		FCEBRN
COc1ccc(CC(=O)N=C2S[C@H]3CS(=O)(=O)C[C@@H]3N2C)cc1	ZINC000101318896	209223630	/nfs/dbraw/zinc/22/36/30/209223630.db2.gz	ZADAVJOQAQAVIG-SAFUZZNQSA-N	0	0	354.453	0.965	40	30		FCEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1cccc(OC)c1	ZINC000101313601	209223655	/nfs/dbraw/zinc/22/36/55/209223655.db2.gz	UVJLNGHNFSOFQT-MMEFHMBZSA-N	0	0	370.452	0.943	40	30		FCEBRN
O=S1(=O)OCCOS(=O)(=O)C1(Br)Cc1ccccc1	ZINC000001633786	206890413	/nfs/dbraw/zinc/89/04/13/206890413.db2.gz	VNKRQVYIGVWHOP-UHFFFAOYSA-N	0	0	371.230	0.984	40	30		FCEBRN
CC(=O)O[C@@H]1[C@H]2O[C@H]2[C@H]2O[C@@]2(COC(=O)c2ccccc2)[C@H]1OC(C)=O	ZINC000004962900	207066467	/nfs/dbraw/zinc/06/64/67/207066467.db2.gz	ASAWUXMEXFAFMU-DBDULZNHSA-N	0	0	362.334	0.625	40	30	biogenic,in-vitro	FCEBRN
O=C1c2c(O)ccc(O)c2C(=O)C(N2CCN(CCO)CC2)=C1Cl	ZINC000031853142	208020604	/nfs/dbraw/zinc/02/06/04/208020604.db2.gz	XZBVQZSHJKFRNW-UHFFFAOYSA-N	0	0	352.774	0.537	40	30		FCEBRN
C=C(C)Cn1c(N2CCN(C(=O)CCC)CC2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000072260207	208187062	/nfs/dbraw/zinc/18/70/62/208187062.db2.gz	HXBGHWGGZAPXQO-UHFFFAOYSA-N	0	0	374.445	0.448	40	30		FCEBRN
NS(=O)(=O)c1ccc(N=NCc2ccc(O)c(O)c2O)c([N+](=O)[O-])c1	ZINC000012311574	229148166	/nfs/dbraw/zinc/14/81/66/229148166.db2.gz	SEGFKUBWJSDYPU-GIDUJCDVSA-N	0	0	368.327	0.805	40	30		FCEBRN
CCOC(=O)NC(=O)CSc1sc2c([nH]c(=O)[nH]c2=O)c1C#N	ZINC000013990423	487567346	/nfs/dbraw/zinc/56/73/46/487567346.db2.gz	QJJJQMWLXBUBHC-UHFFFAOYSA-N	0	0	354.369	0.514	40	30		FCEBRN
COC(=O)[C@@H]1Cc2ncn(C)c2CN1S(=O)(=O)c1ccc(C#N)cc1	ZINC000015676559	487583425	/nfs/dbraw/zinc/58/34/25/487583425.db2.gz	JCQCDCBRCICZRZ-AWEZNQCLSA-N	0	0	360.395	0.580	40	30	biogenic,in-vitro	FCEBRN
CS(=O)(=O)N1CC[C@H](CNC(=O)N2CCOC[C@@H](C3CCC3)C2)C1	ZINC000330192705	489078869	/nfs/dbraw/zinc/07/88/69/489078869.db2.gz	ACKXHQJNRCXADO-HIFRSBDPSA-N	0	0	359.492	0.930	40	30		FCEBRN
Cn1ccc(CC(=O)N2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)n1	ZINC000585109108	491719854	/nfs/dbraw/zinc/71/98/54/491719854.db2.gz	VTVYQLPQLZVLAM-BEFAXECRSA-N	0	0	367.409	0.783	40	30		FCEBRN
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)C[C@@H](O)C(C)=C[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000253390552	518587575	/nfs/dbraw/zinc/58/75/75/518587575.db2.gz	JGWDBQRLOBLTHU-ORNNIOOMSA-N	0	0	364.394	0.993	40	30	biogenic,in-vitro	FCEBRN
COc1c(O)ccc(/C=N/NC(=S)NCOCCOC(C)=O)c1OC	ZINC000005663962	521881315	/nfs/dbraw/zinc/88/13/15/521881315.db2.gz	CUTOWPIDJXBYAI-CAOOACKPSA-N	0	0	371.415	0.745	40	30		FCEBRN
N#CCNC(=O)[C@H]1CC[C@H](CNC(=O)CNC(=O)c2ccccc2)CC1	ZINC000101449060	526473436	/nfs/dbraw/zinc/47/34/36/526473436.db2.gz	ABACBOBIJKLPFL-FZNQNYSPSA-N	0	0	356.426	0.979	40	30		FCEBRN
O=C(NCC/N=C/c1ccccn1)C(=O)NCC/N=C/c1ccccn1	ZINC000068604226	527559803	/nfs/dbraw/zinc/55/98/03/527559803.db2.gz	OLPSALJOGKIAKE-IWGRKNQJSA-N	0	0	352.398	0.247	40	30		FCEBRN
C[C@H](O)C/C=C/C=CC1=C(CO)[C@@H]2O[C@H](C(C)(C)O)C[C@]2(O)CC1=O	ZINC001772591190	1178860786	/nfs/dbraw/zinc/86/07/86/1178860786.db2.gz	KRNGVPORWIRNLE-QQMNSWKASA-N	0	0	352.427	0.791	40	30		FCEBRN
Cc1noc([C@@H](CCS(C)(=O)=O)NC=C2C(=O)C=C(C)OC2=O)n1	ZINC001547203757	1267666498	/nfs/dbraw/zinc/66/64/98/1267666498.db2.gz	XTOKACMEUNJVKM-ZJRUKIMVSA-N	0	0	355.372	0.357	40	30		FCEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	ZINC000101307081	209223847	/nfs/dbraw/zinc/22/38/47/209223847.db2.gz	VTZREMWVJMIBMX-GPPDRHIASA-N	0	0	370.452	0.943	40	30		FCEBRN
CS(=O)(=O)N[C@@H]1CN(Cc2ccc(C#N)cc2)Cc2nc(N)ncc21	ZINC000306134344	206668773	/nfs/dbraw/zinc/66/87/73/206668773.db2.gz	NKDPJWXKFZKWQF-OAHLLOKOSA-N	0	0	358.427	0.537	40	30		FCEBRN
COc1ccc([C@H]2[C@H](C#N)[C@](O)(c3ccccc3)NC(=O)[C@@H]2C(N)=O)cc1	ZINC000004832454	207053128	/nfs/dbraw/zinc/05/31/28/207053128.db2.gz	DSWJQHRZDJVBDE-OGNFBWPZSA-N	0	0	365.389	0.995	40	30		FCEBRN
CCn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000033334691	208087107	/nfs/dbraw/zinc/08/71/07/208087107.db2.gz	DZMWNYDJJJSCHF-MFOYZWKCSA-N	0	0	371.357	0.808	40	30		FCEBRN
COc1ccc(S(=O)(=O)N=C2NCN(CC(C)C)CN2)cc1OC	ZINC000040387071	208249372	/nfs/dbraw/zinc/24/93/72/208249372.db2.gz	OLEIJSQULJAVGG-UHFFFAOYSA-N	0	0	356.448	0.814	40	30		FCEBRN
COc1cccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)c1OC	ZINC000091690400	208990151	/nfs/dbraw/zinc/99/01/51/208990151.db2.gz	YLFAVFGRPQWHAY-UHFFFAOYSA-N	0	0	367.365	0.770	40	30		FCEBRN
C=CCNC(=S)Nc1nc(N2CCOCC2)cc(N2CCOCC2)n1	ZINC000225924373	132249929	/nfs/dbraw/zinc/24/99/29/132249929.db2.gz	FNXZFUIJFHZDTE-UHFFFAOYSA-N	0	0	364.475	0.622	40	30		FCEBRN
O=C1/C(=N/NC2=NS(=O)(=O)c3ccccc32)c2ccccc2N1CO	ZINC000100466624	488494234	/nfs/dbraw/zinc/49/42/34/488494234.db2.gz	SOYDGMQVGMLCCL-SAPNQHFASA-N	0	0	356.363	0.426	40	30		FCEBRN
COCC(=O)NC[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21	ZINC000575405930	491552572	/nfs/dbraw/zinc/55/25/72/491552572.db2.gz	KZWVGLSNODCWST-INIZCTEOSA-N	0	0	353.382	0.714	40	30		FCEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@@H]3N2C)cc1	ZINC000101318903	523887092	/nfs/dbraw/zinc/88/70/92/523887092.db2.gz	ZADAVJOQAQAVIG-PUSDIMDNSA-N	0	0	354.453	0.965	40	30		FCEBRN
Cc1cccc(N(CCOS(C)(=O)=O)CCOS(C)(=O)=O)c1	ZINC000001631166	524524988	/nfs/dbraw/zinc/52/49/88/524524988.db2.gz	KFYNFSAFYXROIG-UHFFFAOYSA-N	0	0	351.446	0.754	40	30		FCEBRN
C=CCNC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1	ZINC000020768810	526522194	/nfs/dbraw/zinc/52/21/94/526522194.db2.gz	GJAGYZNIRXRGEB-UHFFFAOYSA-N	0	0	365.455	0.780	40	30		FCEBRN
O=[N+]([O-])c1c(N=NC[C@H](O)[C@@H](O)[C@@H](O)CO)cccc1C(F)(F)F	ZINC000016384132	527322312	/nfs/dbraw/zinc/32/23/12/527322312.db2.gz	KJIHJHBCFVRXFX-YPXKINBLSA-N	0	0	353.253	0.086	40	30		FCEBRN
C=CCNC(=O)CN1CC[C@]2(CCC1=O)CNC(=O)c1ccccc1O2	ZINC000019016050	210153741	/nfs/dbraw/zinc/15/37/41/210153741.db2.gz	UTUZYNGSLYELAU-LJQANCHMSA-N	0	0	357.410	0.862	40	30		FCEBRN
C#CCNC(=O)[C@@H](C)N1CC[C@]2(CCC1=O)Nc1ccccc1C(=O)N2	ZINC000072326779	210066748	/nfs/dbraw/zinc/06/67/48/210066748.db2.gz	HCDKSZSHZWKFJT-BFUOFWGJSA-N	0	0	354.410	0.689	40	30		FCEBRN
C=CCOC(=O)C1=C(C)NC(=O)[C@@]12c1ccccc1OC(N)=C2C(=O)OC	ZINC000004517231	219582122	/nfs/dbraw/zinc/58/21/22/219582122.db2.gz	CGAJUYWXYYHJPH-IBGZPJMESA-N	0	0	370.361	0.793	40	30		FCEBRN
C[C@H]1C=C(Br)C(=O)[C@H](n2cnc3c2n(C)c(=O)n(C)c3=O)O1	ZINC000001570829	210360515	/nfs/dbraw/zinc/36/05/15/210360515.db2.gz	YRHNWQFYEBZVGE-PWCHPLFNSA-N	0	0	369.175	0.199	40	30		FCEBRN
COCCN1CC2(CCN(S(=O)(=O)c3ccc(C#N)cc3)CC2)C1=O	ZINC000096202851	222075266	/nfs/dbraw/zinc/07/52/66/222075266.db2.gz	IYKLZUNQLQMPAK-UHFFFAOYSA-N	0	0	363.439	0.818	40	30		FCEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@H]2N1C	ZINC000101319071	222268343	/nfs/dbraw/zinc/26/83/43/222268343.db2.gz	OZCMJXGKYITWAU-FRRXILTGSA-N	0	0	354.453	0.965	40	30		FCEBRN
CCC(=O)NC1=C(N2C[C@@H]2C)C(=O)C(NC(=O)CC)=C(N2C[C@@H]2C)C1=O	ZINC000104327119	222356131	/nfs/dbraw/zinc/35/61/31/222356131.db2.gz	VEVOWPAWRNCMBF-ZGQFQNTISA-N	0	0	360.414	0.022	40	30		FCEBRN
CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031155664	263390920	/nfs/dbraw/zinc/39/09/20/263390920.db2.gz	NYLNHNDMNOPWAZ-QGDAGGGZSA-N	0	0	372.458	0.533	40	30	biogenic,in-vitro	FCEBRN
O=C(/C=N/[O-])Nc1ccc[n+](CCC[n+]2cccc(NC(=O)/C=N/[O-])c2)c1	ZINC000006828788	487498782	/nfs/dbraw/zinc/49/87/82/487498782.db2.gz	BWGWZHHGOKOHGO-UHFFFAOYSA-P	0	0	372.385	0.149	40	30		FCEBRN
O=C1N=c2ccc(Br)cc2=C1N/N=C/c1ccc(O)cc1O	ZINC000006861873	487499148	/nfs/dbraw/zinc/49/91/48/487499148.db2.gz	IKMJRKRTMOFAFF-REZTVBANSA-N	0	0	360.167	0.752	40	30		FCEBRN
COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccncc3)CN2)cc1	ZINC000040387166	487813640	/nfs/dbraw/zinc/81/36/40/487813640.db2.gz	OCMTWOWQBNDYPK-UHFFFAOYSA-N	0	0	361.427	0.745	40	30		FCEBRN
CNC(=O)[C@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1CC1CC1	ZINC000575404485	491552692	/nfs/dbraw/zinc/55/26/92/491552692.db2.gz	NAKSABDSEOXOSC-QGZVFWFLSA-N	0	0	368.437	0.610	40	30		FCEBRN
O=C(C(O)C(=CNNc1ccccc1)NNc1ccccc1)[C@H](O)CO	ZINC000018180705	534380263	/nfs/dbraw/zinc/38/02/63/534380263.db2.gz	BZVNQJMWJJOFFB-VSPQDLKZSA-N	0	0	358.398	0.627	40	30		FCEBRN
OC[C@@H](O)CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	ZINC000004719486	534380631	/nfs/dbraw/zinc/38/06/31/534380631.db2.gz	XIOJQBMJFKNFSX-VZWMTCDZSA-N	0	0	359.390	0.203	40	30		FCEBRN
CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)ON1C(=O)CCC1=O	ZINC000100362571	518836534	/nfs/dbraw/zinc/83/65/34/518836534.db2.gz	PJCDVYXHWYYSSC-JTQLQIEISA-N	0	0	352.347	0.453	40	30		FCEBRN
C=C(C)Cn1c(S[C@@H](C)C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306377	210094376	/nfs/dbraw/zinc/09/43/76/210094376.db2.gz	AKSHHWOGYJIFKH-VIFPVBQESA-N	0	0	352.416	0.663	40	30		FCEBRN
COC1=C(OC)[C@@H]([C@H](O)COS(=O)(=O)c2ccc(C)cc2)OC1=O	ZINC000003843041	533030985	/nfs/dbraw/zinc/03/09/85/533030985.db2.gz	SEIROUTUMXKUMI-VXGBXAGGSA-N	0	0	358.368	0.491	40	30		FCEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	ZINC000101307087	222268767	/nfs/dbraw/zinc/26/87/67/222268767.db2.gz	VTZREMWVJMIBMX-VKIUHSEFSA-N	0	0	370.452	0.943	40	30		FCEBRN
COc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)ccc1OCC(N)=O	ZINC000409360317	533718092	/nfs/dbraw/zinc/71/80/92/533718092.db2.gz	ZWSIYRXGXFNJAE-UHFFFAOYSA-N	0	0	368.349	0.857	40	30		FCEBRN
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	ZINC000004966955	487484066	/nfs/dbraw/zinc/48/40/66/487484066.db2.gz	NXZFGSYSPKSJBK-QVTQBDIJSA-N	0	0	373.453	0.518	40	30		FCEBRN
CC(C)=CCNc1ncnc2c1c(C#N)cn2[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1O	ZINC000005105270	487485136	/nfs/dbraw/zinc/48/51/36/487485136.db2.gz	TXNNQVGUHWYSSM-VYHVBIQSSA-N	0	0	359.386	0.293	40	30	in-vitro	FCEBRN
C[C@H]1CC(=O)[C@H]2[C@@](O)(C1)C[C@H](O)[C@]13O[C@H]1c1c(O)cccc1C(=O)[C@]23O	ZINC000036378602	487801643	/nfs/dbraw/zinc/80/16/43/487801643.db2.gz	FXOBIDROVMXPBW-CGHXROHNSA-N	0	0	360.362	0.241	40	30	biogenic,in-vitro	FCEBRN
C[C@@H]1CC(=O)[C@@H]2[C@](O)(C1)C[C@H](O)[C@]13O[C@H]1c1c(O)cccc1C(=O)[C@]23O	ZINC000253389069	526218321	/nfs/dbraw/zinc/21/83/21/526218321.db2.gz	FXOBIDROVMXPBW-NJMZOHMASA-N	0	0	360.362	0.241	40	30	biogenic,in-vitro	FCEBRN
C=CCOC[C@H]1c2c(ncn2C)CCN1S(=O)(=O)c1cn(C)cn1	ZINC000096187710	526817601	/nfs/dbraw/zinc/81/76/01/526817601.db2.gz	OSMRSAFOZSZDIZ-ZDUSSCGKSA-N	0	0	351.432	0.644	40	30		FCEBRN
O=C1CCC(=O)C1=NNc1ccc(S(=O)(=O)N2CCOCC2)cc1	ZINC000109708045	1170219808	/nfs/dbraw/zinc/21/98/08/1170219808.db2.gz	NVTIJPAFNXSBPW-UHFFFAOYSA-N	0	0	351.384	0.407	40	30		FCEBRN
C[C@H]1C=C(Br)C(=O)[C@@H](n2cnc3c2n(C)c(=O)n(C)c3=O)O1	ZINC000001570827	210360482	/nfs/dbraw/zinc/36/04/82/210360482.db2.gz	YRHNWQFYEBZVGE-QTTZVWFDSA-N	0	0	369.175	0.199	40	30		FCEBRN
CN(C)C(=O)N1CCOC[C@@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1	ZINC000096240142	132223686	/nfs/dbraw/zinc/22/36/86/132223686.db2.gz	LMNWLABOPSNIDW-SFHVURJKSA-N	0	0	358.398	0.674	40	30		FCEBRN
COCCn1c(N=NCc2ccccc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306673	222113215	/nfs/dbraw/zinc/11/32/15/222113215.db2.gz	HKESRZWCASWNPJ-WOJGMQOQSA-N	0	0	356.386	0.526	40	30		FCEBRN
Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNC(CO)(CO)CO	ZINC000003026016	487470482	/nfs/dbraw/zinc/47/04/82/487470482.db2.gz	XKFSRQRPSCNFIC-IFRROFPPSA-N	0	0	354.366	0.508	40	30		FCEBRN
CN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@H]21	ZINC000032508447	487777685	/nfs/dbraw/zinc/77/76/85/487777685.db2.gz	TVYRLHPKGVFOTK-PZJVGBMKSA-N	0	0	363.461	0.238	40	30		FCEBRN
COCCNC(=O)[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2ccnn21	ZINC000575405997	491552641	/nfs/dbraw/zinc/55/26/41/491552641.db2.gz	WHWSLHJDUFYBGL-MRXNPFEDSA-N	0	0	353.382	0.714	40	30		FCEBRN
CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031155443	210184205	/nfs/dbraw/zinc/18/42/05/210184205.db2.gz	SZOPSAFLRCYJCX-RBOSQNBPSA-N	0	0	370.442	0.309	40	30	biogenic,in-vitro	FCEBRN
C=CCNC(=O)N1CC[C@H]2CC(=O)N(CCN3CCNC3=O)CC[C@H]2C1	ZINC000015673195	220159140	/nfs/dbraw/zinc/15/91/40/220159140.db2.gz	DGIIBWUHTUDXOL-GJZGRUSLSA-N	0	0	363.462	0.468	40	30	biogenic,in-vitro	FCEBRN
C=CCNC(=O)N1CC[C@H]2CC(=O)N([C@H](C(N)=O)C(C)C)CC[C@H]2C1	ZINC000015673186	220159628	/nfs/dbraw/zinc/15/96/28/220159628.db2.gz	VFWDPIGTVOOVTB-DZKIICNBSA-N	0	0	350.463	0.952	40	30	biogenic,in-vitro	FCEBRN
CC(=O)Nc1ccc(S(=O)(=O)N=C2NCN(C(C)(C)C)CN2)cc1	ZINC000019959124	211263246	/nfs/dbraw/zinc/26/32/46/211263246.db2.gz	BDRKDYJYPYZIGC-UHFFFAOYSA-N	0	0	353.448	0.898	40	30		FCEBRN
CO[C@@H]1[C@@H]2O[C@@H](c3ccccc3)OC[C@H]2O[C@H](OC)[C@@H]1OS(C)(=O)=O	ZINC000004530884	532980276	/nfs/dbraw/zinc/98/02/76/532980276.db2.gz	FLEHMJRFVFPMEQ-JQOWZUPLSA-N	0	0	374.411	0.832	40	30		FCEBRN
N=C(NN=C1c2ccccc2NC1=O)C(=N)NN=C1c2ccccc2NC1=O	ZINC000001679291	210366232	/nfs/dbraw/zinc/36/62/32/210366232.db2.gz	QDEJGXMJMODKRR-UHFFFAOYSA-N	0	0	374.364	0.623	40	30		FCEBRN
CC(=O)n1c(=O)c2cc3c(cc2c1=O)c(=O)n(-c1cccc(C#N)c1)c3=O	ZINC000001622921	210361936	/nfs/dbraw/zinc/36/19/36/210361936.db2.gz	HOGQMAJDYMOZDI-UHFFFAOYSA-N	0	0	359.297	0.433	40	30		FCEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccc(OC)cc1	ZINC000101318806	222268374	/nfs/dbraw/zinc/26/83/74/222268374.db2.gz	VEZYMFDICNHBLE-MMEFHMBZSA-N	0	0	370.452	0.943	40	30		FCEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccccc1OC	ZINC000101307075	222268762	/nfs/dbraw/zinc/26/87/62/222268762.db2.gz	VTZREMWVJMIBMX-WYVXLJGUSA-N	0	0	370.452	0.943	40	30		FCEBRN
C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	ZINC000222738296	488447504	/nfs/dbraw/zinc/44/75/04/488447504.db2.gz	XFVHXFVSPPYANN-CQSZACIVSA-N	0	0	367.471	0.597	40	30		FCEBRN
CN(C1=C(Cl)C(=O)c2ccccc2C1=O)[C@@H]1CS(=O)(=O)C[C@H]1O	ZINC000245226160	488462957	/nfs/dbraw/zinc/46/29/57/488462957.db2.gz	JMWQZSFBPZFWIN-GHMZBOCLSA-N	0	0	355.799	0.606	40	30		FCEBRN
C=CCNS(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1	ZINC000408597576	526672609	/nfs/dbraw/zinc/67/26/09/526672609.db2.gz	VGAZCCLMPOTHHW-ZDUSSCGKSA-N	0	0	354.428	0.777	40	30		FCEBRN
O=[N+]([O-])c1cc(C(F)(F)F)ccc1N=NC[C@@H](O)[C@H](O)[C@H](O)CO	ZINC000016384637	527327972	/nfs/dbraw/zinc/32/79/72/527327972.db2.gz	YOIBIFDOMSYPHN-STARXPKVSA-N	0	0	353.253	0.086	40	30		FCEBRN
C#CCNC(=O)[C@H](C)N1CC[C@]2(CCC1=O)Nc1ccccc1C(=O)N2	ZINC000072326778	210066771	/nfs/dbraw/zinc/06/67/71/210066771.db2.gz	HCDKSZSHZWKFJT-ORAYPTAESA-N	0	0	354.410	0.689	40	30		FCEBRN
CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031155429	291028513	/nfs/dbraw/zinc/02/85/13/291028513.db2.gz	SZOPSAFLRCYJCX-UZOVYFIJSA-N	0	0	370.442	0.309	40	30	biogenic,in-vitro	FCEBRN
CCOC(=O)[C@@H]1C(=O)C(=O)NC1N=Nc1ccc(Cl)cc1[N+](=O)[O-]	ZINC000016682881	211166756	/nfs/dbraw/zinc/16/67/56/211166756.db2.gz	ZXJMLVSYQOSYOQ-SECBINFHSA-N	0	0	354.706	0.852	40	30		FCEBRN
CO[C@H]1[C@@H](OS(C)(=O)=O)[C@@H](OC)O[C@H]2CO[C@H](c3ccccc3)O[C@@H]12	ZINC000005669925	533307092	/nfs/dbraw/zinc/30/70/92/533307092.db2.gz	FLEHMJRFVFPMEQ-OLZWRCARSA-N	0	0	374.411	0.832	40	30		FCEBRN
CC(C)Nc1nc(N2CCOCC2)nc2c1CCN(C(=O)CC#N)CC2	ZINC000096083850	132218838	/nfs/dbraw/zinc/21/88/38/132218838.db2.gz	RJCLZZVVVWUPBF-UHFFFAOYSA-N	0	0	358.446	0.974	40	30		FCEBRN
OC[C@H](O)CN=Nc1nc(Nc2ccccc2)nc(N2CCOCC2)n1	ZINC000004719488	229146726	/nfs/dbraw/zinc/14/67/26/229146726.db2.gz	XIOJQBMJFKNFSX-VGSSETLESA-N	0	0	359.390	0.203	40	30		FCEBRN
C=C1C(=O)[C@@]23[C@H](O)[C@@H]1CC[C@H]2[C@@]12CO[C@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@@H]2O	ZINC000003982482	487473379	/nfs/dbraw/zinc/47/33/79/487473379.db2.gz	SDHTXBWLVGWJFT-AYUPFEHVSA-N	0	0	364.438	0.376	40	30		FCEBRN
C#CCNC(=O)[C@H]1C[C@@H](O)[C@H](O)[C@@H]2N=C(Nc3ccc(C)cc3)S[C@@H]21	ZINC000008254712	487515320	/nfs/dbraw/zinc/51/53/20/487515320.db2.gz	RZBQWLHLVBKXRK-XFIYOXNOSA-N	0	0	359.451	0.738	40	30	biogenic,in-vitro	FCEBRN
CCOC(=O)C(C#N)=C1NC(N)=C(C(=O)OCC)C[C@H]1C(=O)OCC	ZINC000035182985	487796094	/nfs/dbraw/zinc/79/60/94/487796094.db2.gz	DOZYLHANTHNZSA-MWLCHTKSSA-N	0	0	351.359	0.447	40	30		FCEBRN
Cn1cc(CCCNC(=O)N2CCC[C@H](CNS(C)(=O)=O)C2)cn1	ZINC000330449213	489103776	/nfs/dbraw/zinc/10/37/76/489103776.db2.gz	ZKFWWRULXRPEML-CQSZACIVSA-N	0	0	357.480	0.528	40	30		FCEBRN
CNC(=O)[C@@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1CC1CC1	ZINC000575404484	491552632	/nfs/dbraw/zinc/55/26/32/491552632.db2.gz	NAKSABDSEOXOSC-KRWDZBQOSA-N	0	0	368.437	0.610	40	30		FCEBRN
CC(C)NC(=O)[C@H]1COC2(CN(C(=O)c3cccc(C#N)c3)C2)CN1C	ZINC000575406582	491553054	/nfs/dbraw/zinc/55/30/54/491553054.db2.gz	YRUVKPJTLIFZLN-MRXNPFEDSA-N	0	0	356.426	0.608	40	30		FCEBRN
Cc1ccc(C(=O)/N=c2/sccn2C)cc1S(=O)(=O)NCC#N	ZINC000058223038	526015212	/nfs/dbraw/zinc/01/52/12/526015212.db2.gz	FZUDWXFQDZNKEW-SAPNQHFASA-N	0	0	350.425	0.938	40	30		FCEBRN
C=CCNC(=O)COc1ccc(S(=O)(=O)NCCOC)cc1Cl	ZINC000408636696	526575169	/nfs/dbraw/zinc/57/51/69/526575169.db2.gz	SZQBFTQOFBLQCO-UHFFFAOYSA-N	0	0	362.835	0.946	40	30		FCEBRN
CCOc1cc(/C=N/NC(N)=S)ccc1OCC(=O)N1CCOCC1	ZINC000409021283	528199761	/nfs/dbraw/zinc/19/97/61/528199761.db2.gz	ZXQNVDKHVZAQKT-VCHYOVAHSA-N	0	0	366.443	0.490	40	30		FCEBRN
O=C1CCC(=O)C1=NNc1cccc(S(=O)(=O)N2CCOCC2)c1	ZINC000109708052	1170219692	/nfs/dbraw/zinc/21/96/92/1170219692.db2.gz	KQQQYMAYKDAGJV-UHFFFAOYSA-N	0	0	351.384	0.407	40	30		FCEBRN
CC1=CC(=O)CC(C)(C)[C@@H]1/C=C/[C@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031155433	1245293178	/nfs/dbraw/zinc/29/31/78/1245293178.db2.gz	SZOPSAFLRCYJCX-VWOBZIORSA-N	0	0	370.442	0.309	40	30	biogenic,in-vitro	FCEBRN
C=CCNC(=O)[C@H]1C[C@@H](c2ccc(OC)c(OC)c2)NS(=O)(=O)N1C	ZINC000012129936	210139210	/nfs/dbraw/zinc/13/92/10/210139210.db2.gz	SMUBQXBYOIULHE-QWHCGFSZSA-N	0	0	369.443	0.586	40	30		FCEBRN
NC(N)=NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccco2)cc1	ZINC000003207179	210079978	/nfs/dbraw/zinc/07/99/78/210079978.db2.gz	HLWDMMGEURGECC-UHFFFAOYSA-N	0	0	367.412	0.369	40	30		FCEBRN
C#CCNC(=O)[C@H](C)N1CC[C@]2(CCC1=O)NC(=O)c1ccccc1O2	ZINC000072326643	210066372	/nfs/dbraw/zinc/06/63/72/210066372.db2.gz	SYJDLZBEADDNGB-ORAYPTAESA-N	0	0	355.394	0.656	40	30		FCEBRN
COCC(=O)NCC[C@@H]1CCOC12CN(C(=O)c1cccc(C#N)c1)C2	ZINC000306139036	210056012	/nfs/dbraw/zinc/05/60/12/210056012.db2.gz	SNPZDBSKENGQAJ-MRXNPFEDSA-N	0	0	357.410	0.942	40	30		FCEBRN
CS(=O)(=O)N[C@H]1CN(Cc2ccc(C#N)cc2)Cc2nc(N)ncc21	ZINC000306134343	210053460	/nfs/dbraw/zinc/05/34/60/210053460.db2.gz	NKDPJWXKFZKWQF-HNNXBMFYSA-N	0	0	358.427	0.537	40	30		FCEBRN
CC1(C)C(=O)NCCN1C(=O)Cn1c(-c2cccnc2)ccc(C#N)c1=O	ZINC000004931838	219626332	/nfs/dbraw/zinc/62/63/32/219626332.db2.gz	GZXLFXNPYKMEKW-UHFFFAOYSA-N	0	0	365.393	0.519	40	30		FCEBRN
CC(C)(C)N1CNC(=NS(=O)(=O)c2cccc3nsnc32)NC1	ZINC000040387402	211743347	/nfs/dbraw/zinc/74/33/47/211743347.db2.gz	KJSPHOUOEHXXEO-UHFFFAOYSA-N	0	0	354.461	0.944	40	30		FCEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1	ZINC000101318809	222268775	/nfs/dbraw/zinc/26/87/75/222268775.db2.gz	VEZYMFDICNHBLE-SAFUZZNQSA-N	0	0	370.452	0.943	40	30		FCEBRN
NC(=S)N/N=C/C(=N/NC(N)=S)c1ccc(Br)cc1	ZINC000104098692	222350896	/nfs/dbraw/zinc/35/08/96/222350896.db2.gz	TVSOGZQEMACTRC-NEMNXAEPSA-N	0	0	359.278	0.805	40	30		FCEBRN
CN1/C(=N\C(=O)CNC(=O)OC(C)(C)C)S[C@@H]2CS(=O)(=O)C[C@@H]21	ZINC000032508448	487777582	/nfs/dbraw/zinc/77/75/82/487777582.db2.gz	TVYRLHPKGVFOTK-HLRYHHLYSA-N	0	0	363.461	0.238	40	30		FCEBRN
CCc1nnc(NN=Cc2ccc(OC(C)=O)c(OC)c2[N+](=O)[O-])n1N	ZINC000408720291	490354066	/nfs/dbraw/zinc/35/40/66/490354066.db2.gz	KWVVTUVUUIOFQW-FRKPEAEDSA-N	0	0	363.334	0.842	40	30		FCEBRN
CN(C)CCN([C@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	ZINC000575424607	491553964	/nfs/dbraw/zinc/55/39/64/491553964.db2.gz	UNEZISXWKQBKTP-AWEZNQCLSA-N	0	0	371.484	0.298	40	30		FCEBRN
CC[C@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@H](O)[C@@H]2CO1	ZINC000253389728	521999487	/nfs/dbraw/zinc/99/94/87/521999487.db2.gz	ZMOXNUGOJSHBRR-BRFZFLHBSA-N	0	0	352.427	0.852	40	30	biogenic,in-vitro	FCEBRN
C[C@@H]1CC(=O)[C@H]2[C@]3(O)C(=O)c4cccc(O)c4[C@@H]4O[C@@]43[C@@H](O)C[C@@]2(O)C1	ZINC000253389067	526218597	/nfs/dbraw/zinc/21/85/97/526218597.db2.gz	FXOBIDROVMXPBW-CVTRTPRWSA-N	0	0	360.362	0.241	40	30	biogenic,in-vitro	FCEBRN
CCOC(=O)C(=O)Nc1sc(C(=O)N2CCOCC2)c(C)c1C#N	ZINC000005007105	528548213	/nfs/dbraw/zinc/54/82/13/528548213.db2.gz	OXDQTXYZWZDQBK-UHFFFAOYSA-N	0	0	351.384	0.902	40	30		FCEBRN
C#CCNC(=O)[C@@H](C)N1CC[C@@]2(CCC1=O)Nc1ccccc1C(=O)N2	ZINC000072326777	210065410	/nfs/dbraw/zinc/06/54/10/210065410.db2.gz	HCDKSZSHZWKFJT-YJYMSZOUSA-N	0	0	354.410	0.689	40	30		FCEBRN
NC(=S)N/N=C(/C=N\NC(N)=S)c1ccc(Br)cc1	ZINC000018058152	211190532	/nfs/dbraw/zinc/19/05/32/211190532.db2.gz	TVSOGZQEMACTRC-DPPMNLAGSA-N	0	0	359.278	0.805	40	30		FCEBRN
CCOC(=O)[C@@H](C#N)[C@@H](c1ccc2c(c1)OCO2)N(CCO)CCO	ZINC000001561584	210359480	/nfs/dbraw/zinc/35/94/80/210359480.db2.gz	YANPPBDLIQOQBK-XJKSGUPXSA-N	0	0	350.371	0.446	40	30		FCEBRN
COC[C@@H]1CN(S(C)(=O)=O)CC12CCN(c1cnc(C#N)nc1)CC2	ZINC000247909375	132292142	/nfs/dbraw/zinc/29/21/42/132292142.db2.gz	XZWQIKUCNFXPGI-ZDUSSCGKSA-N	0	0	365.459	0.473	40	30		FCEBRN
COC(=O)c1ccc(-c2c(C#N)c(N)nc3c2c(=O)n(C)c(=O)n3C)cc1	ZINC000091690398	221784196	/nfs/dbraw/zinc/78/41/96/221784196.db2.gz	HCPPIIPHZOMSSL-UHFFFAOYSA-N	0	0	365.349	0.540	40	30		FCEBRN
CC(=O)/C=C/[C@@H]1[C@@H](C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	ZINC000100064544	222234575	/nfs/dbraw/zinc/23/45/75/222234575.db2.gz	NSDJVCFZKFOLGV-LNJFFERGSA-N	0	0	372.458	0.389	40	30	biogenic,in-vitro	FCEBRN
COC(=O)C(O)=C1CSC2=C(CS(=O)(=O)c3ccccc32)C1=O	ZINC000104242790	222354316	/nfs/dbraw/zinc/35/43/16/222354316.db2.gz	JXVQOHFSFCWZRH-VIFPVBQESA-N	0	0	352.389	0.859	40	30		FCEBRN
CCOC(=O)C(C#N)=C1NC(N)=C(C(=O)OCC)C[C@@H]1C(=O)OCC	ZINC000035182986	487796164	/nfs/dbraw/zinc/79/61/64/487796164.db2.gz	DOZYLHANTHNZSA-GXSJLCMTSA-N	0	0	351.359	0.447	40	30		FCEBRN
CC(=O)/C=C/[C@@H]1[C@H](C)C[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)CC1(C)C	ZINC000072320113	488379581	/nfs/dbraw/zinc/37/95/81/488379581.db2.gz	NSDJVCFZKFOLGV-FANQOARTSA-N	0	0	372.458	0.389	40	30	biogenic,in-vitro	FCEBRN
CC[N@@H+]1C[C@@H]2CN(C(=O)c3cccc(C#N)c3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000249691193	488513969	/nfs/dbraw/zinc/51/39/69/488513969.db2.gz	LHJYNCSULMKOHU-DLBZAZTESA-N	0	0	356.426	0.721	40	30		FCEBRN
CC(=O)NCC(=O)N1CCO[C@@]2(CCCN(c3cccc(C#N)n3)C2)C1	ZINC000096074806	534317487	/nfs/dbraw/zinc/31/74/87/534317487.db2.gz	BGNKCWNWXUAGFG-GOSISDBHSA-N	0	0	357.414	0.287	40	30		FCEBRN
C=CCn1nnnc1NCc1cc(Cl)c(OCC(N)=O)c(OC)c1	ZINC000007601889	527391653	/nfs/dbraw/zinc/39/16/53/527391653.db2.gz	GODTZEIHEZPODB-UHFFFAOYSA-N	0	0	352.782	0.997	40	30		FCEBRN
C=CCNC(=O)C(=O)NCCc1ccc(S(=O)(=O)N(CC)CC)cc1	ZINC000022228143	210159013	/nfs/dbraw/zinc/15/90/13/210159013.db2.gz	HQJCIZUIDOYLGZ-UHFFFAOYSA-N	0	0	367.471	0.678	40	30		FCEBRN
O=C(CCS)OCCOCCOCCOCCOC(=O)CCS	ZINC000005113738	210600155	/nfs/dbraw/zinc/60/01/55/210600155.db2.gz	BXYWKXBAMJYTKP-UHFFFAOYSA-N	0	0	370.489	0.762	40	30		FCEBRN
CN(C)C(=O)N1CCOC[C@]2(CN(c3ccc(C#N)cc3)C(=O)CO2)C1	ZINC000096240141	132223696	/nfs/dbraw/zinc/22/36/96/132223696.db2.gz	LMNWLABOPSNIDW-GOSISDBHSA-N	0	0	358.398	0.674	40	30		FCEBRN
C=CCn1nnc(NC(=O)c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)n1	ZINC000010010787	132373373	/nfs/dbraw/zinc/37/33/73/132373373.db2.gz	AOIVZYVZYYAGHE-UHFFFAOYSA-N	0	0	359.346	0.856	40	30		FCEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1ccc(OC)cc1	ZINC000101318814	222268706	/nfs/dbraw/zinc/26/87/06/222268706.db2.gz	VEZYMFDICNHBLE-PUSDIMDNSA-N	0	0	370.452	0.943	40	30		FCEBRN
COCC(=O)/N=C1/S[C@@H]2CS(=O)(=O)C[C@@H]2N1c1cccc(OC)c1	ZINC000101313615	222269240	/nfs/dbraw/zinc/26/92/40/222269240.db2.gz	UVJLNGHNFSOFQT-PUSDIMDNSA-N	0	0	370.452	0.943	40	30		FCEBRN
Cc1ccc(C=NN=c2nc(N3CCOCC3)[nH]c(N3CCOCC3)n2)o1	ZINC000004611110	229147011	/nfs/dbraw/zinc/14/70/11/229147011.db2.gz	ZRNRXCSMFRBTSK-LDADJPATSA-N	0	0	373.417	0.892	40	30		FCEBRN
COCCn1c(N=NCc2ccc(C)cc2)nc2c1c(=O)[nH]c(=O)n2C	ZINC000012551611	229148133	/nfs/dbraw/zinc/14/81/33/229148133.db2.gz	OHNTYTYWZFDHTE-VCHYOVAHSA-N	0	0	356.386	0.824	40	30		FCEBRN
C=CCn1c2nnc(S[C@@H](C)C(=O)NC(N)=O)n2c2ccccc2c1=O	ZINC000003521921	487471957	/nfs/dbraw/zinc/47/19/57/487471957.db2.gz	SVJBVABTGABWSR-VIFPVBQESA-N	0	0	372.410	0.906	40	30		FCEBRN
Cn1c([N+](=O)[O-])cnc1-c1nc(/C=N\N2CCS(=O)(=O)CC2)cs1	ZINC000005386198	487488302	/nfs/dbraw/zinc/48/83/02/487488302.db2.gz	ZVWZZBJPBIOLCD-NSIKDUERSA-N	0	0	370.416	0.516	40	30		FCEBRN
CCCn1c(NN=C2c3ccccc3NC2=O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000006162546	487493931	/nfs/dbraw/zinc/49/39/31/487493931.db2.gz	TVOSDMMEGGFNOV-UHFFFAOYSA-N	0	0	367.369	0.602	40	30		FCEBRN
COC(=O)CC[C@H](NC(=S)N/N=C(/C)c1ccccn1)C(=O)OC	ZINC000006374112	487495525	/nfs/dbraw/zinc/49/55/25/487495525.db2.gz	LYXQTZMJTROGIT-XACIZNRCSA-N	0	0	352.416	0.765	40	30		FCEBRN
CCCCC#Cc1nc2c(ncn2[C@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NC)n1	ZINC000049019690	488088632	/nfs/dbraw/zinc/08/86/32/488088632.db2.gz	KOCIMZNSNPOGOP-PRBJMDPQSA-N	0	0	361.402	0.021	40	30		FCEBRN
C[C@H](O)[C@H](NC(=O)OCc1ccccc1)C(=O)ON1C(=O)CCC1=O	ZINC000103635836	488502984	/nfs/dbraw/zinc/50/29/84/488502984.db2.gz	VTZRUMKJVGFNAZ-HZMBPMFUSA-N	0	0	350.327	0.269	40	30		FCEBRN
COCC(=O)NC[C@@H]1CCC2(CN(C(=O)c3cccc(C#N)c3)C2)OC1	ZINC000575405082	491552652	/nfs/dbraw/zinc/55/26/52/491552652.db2.gz	RTCFTUQFLLOADI-HNNXBMFYSA-N	0	0	357.410	0.942	40	30		FCEBRN
C=CCN1C(=O)[C@@H]2[C@@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@@H]1C(=O)NC1CCCCC1	ZINC000245227460	518844062	/nfs/dbraw/zinc/84/40/62/518844062.db2.gz	NXZFGSYSPKSJBK-HYUNPYRHSA-N	0	0	373.453	0.518	40	30		FCEBRN
CCOc1cc(/C=N/n2cnnc2)ccc1OCC(=O)N1CCOCC1	ZINC000409016933	528201146	/nfs/dbraw/zinc/20/11/46/528201146.db2.gz	UJTMVXMQWSNRBS-KEBDBYFISA-N	0	0	359.386	0.797	40	30		FCEBRN
C[C@H](O)C/C=C/C=CC1=C(CO)[C@@H]2O[C@@H](C(C)(C)O)C[C@]2(O)CC1=O	ZINC001772591191	1178860644	/nfs/dbraw/zinc/86/06/44/1178860644.db2.gz	KRNGVPORWIRNLE-ZINXCTAGSA-N	0	0	352.427	0.791	40	30		FCEBRN
C[C@H](O)C/C=C/C=CC1=C(CO)[C@@H]2O[C@@H](C(C)(C)O)C[C@@]2(O)CC1=O	ZINC001772591189	1178860824	/nfs/dbraw/zinc/86/08/24/1178860824.db2.gz	KRNGVPORWIRNLE-JKWVDPPSSA-N	0	0	352.427	0.791	40	30		FCEBRN
C=CCN1C(=O)[C@@H]2[C@H](C(=O)NC)[C@H]3C=C[C@@]2(O3)[C@H]1C(=O)NC1CCCCC1	ZINC000004966953	219631437	/nfs/dbraw/zinc/63/14/37/219631437.db2.gz	NXZFGSYSPKSJBK-CYLBJCKXSA-N	0	0	373.453	0.518	40	30		FCEBRN
COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2cccc(C)c2)CC1=O	ZINC000008559061	533270107	/nfs/dbraw/zinc/27/01/07/533270107.db2.gz	XHPSUZNLFYQMNM-LBPRGKRZSA-N	0	0	357.366	0.134	40	30		FCEBRN
CO[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](OS(=O)(=O)c2ccc(C)cc2)[C@@H]1OC(C)=O	ZINC000095871131	221972344	/nfs/dbraw/zinc/97/23/44/221972344.db2.gz	RQWIFFZBWFOWSZ-AHMITGRASA-N	0	0	374.411	0.753	40	30		FCEBRN
CC[N@@H+]1C[C@H]2CN(C(=O)c3cccc(C#N)c3)CCN2C[C@@H](C(=O)[O-])C1	ZINC000096064122	222011403	/nfs/dbraw/zinc/01/14/03/222011403.db2.gz	LHJYNCSULMKOHU-IRXDYDNUSA-N	0	0	356.426	0.721	40	30		FCEBRN
CCS(=O)(=O)N1CC[C@@]2(CN(C)/C(=N/c3ccccc3)O2)[C@@H](O)C1	ZINC000257212767	229283302	/nfs/dbraw/zinc/28/33/02/229283302.db2.gz	CEWVDSNMKXKKDX-HFSVEIIISA-N	0	0	353.444	0.791	40	30		FCEBRN
CN(C)CCN([C@@H]1CCS(=O)(=O)C1)S(=O)(=O)c1cccc(C#N)c1	ZINC000575424610	491553736	/nfs/dbraw/zinc/55/37/36/491553736.db2.gz	UNEZISXWKQBKTP-CQSZACIVSA-N	0	0	371.484	0.298	40	30		FCEBRN
CC[C@@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@@](C)(O)[C@H](O)[C@@H]2CO1	ZINC000035455839	522396033	/nfs/dbraw/zinc/39/60/33/522396033.db2.gz	ZMOXNUGOJSHBRR-UWYXPNJQSA-N	0	0	352.427	0.852	40	30	biogenic,in-vitro	FCEBRN
C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCCN1CCOCC1	ZINC000408709556	526661370	/nfs/dbraw/zinc/66/13/70/526661370.db2.gz	TZQXGSGEIIFARR-UHFFFAOYSA-N	0	0	374.441	0.379	40	30		FCEBRN
O=C(C(O)C(=CNNc1ccccc1)NNc1ccccc1)[C@H](O)CO	ZINC000102454379	527584721	/nfs/dbraw/zinc/58/47/21/527584721.db2.gz	BZVNQJMWJJOFFB-NWWKSOOCSA-N	0	0	358.398	0.627	40	30		FCEBRN
OC[C@@H](O)[C@@H](O)[C@H](C/N=C/c1ccccc1O)/N=C/c1ccccc1O	ZINC000004897580	527585895	/nfs/dbraw/zinc/58/58/95/527585895.db2.gz	FQWXCFJNNNZYLV-TYFMBFLFSA-N	0	0	358.394	0.719	40	30		FCEBRN
CC1=C[C@@H]2[C@](O)(CC(CO)=C[C@H]3[C@@H]4C(C)(C)[C@]4(O)C(=O)C(C)[C@]23O)C1=O	ZINC001560405158	1269202417	/nfs/dbraw/zinc/20/24/17/1269202417.db2.gz	FYIYJFPITNSEJX-UEGMRWORSA-N	0	0	362.422	0.765	40	30		FCEBRN
CS(=O)(=O)OC[C@@H]1OC(c2ccccc2)O[C@H]1COS(C)(=O)=O	ZINC000001691438	219416067	/nfs/dbraw/zinc/41/60/67/219416067.db2.gz	WNWIMGHYIRJHFG-RYUDHWBXSA-N	0	0	366.413	0.422	40	30		FCEBRN
N=C(NN=Cc1ccc2c(c1)OCO2)c1nc2ccccc2[n+]([O-])c1N	ZINC000016545144	220186774	/nfs/dbraw/zinc/18/67/74/220186774.db2.gz	SWPFSOLYTIUKIR-DNTJNYDQSA-N	0	0	350.338	0.919	40	30		FCEBRN
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1OS(C)(=O)=O	ZINC000004530806	532973058	/nfs/dbraw/zinc/97/30/58/532973058.db2.gz	MGVLXQKJPFBBTF-JLZCTACVSA-N	0	0	360.384	0.178	40	30		FCEBRN
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)C[C@@H](O)/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000031157969	220631775	/nfs/dbraw/zinc/63/17/75/220631775.db2.gz	JGWDBQRLOBLTHU-YCGJVNEDSA-N	0	0	364.394	0.993	40	30	biogenic,in-vitro	FCEBRN
COc1ccc(S(=O)(=O)N=C2NCN(C(C)(C)C)CN2)cc1OC	ZINC000040386981	220903417	/nfs/dbraw/zinc/90/34/17/220903417.db2.gz	HQMUZALHDZOAKI-UHFFFAOYSA-N	0	0	356.448	0.957	40	30		FCEBRN
Cn1cc(C(=O)N2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)cn1	ZINC000096208791	222078237	/nfs/dbraw/zinc/07/82/37/222078237.db2.gz	VWUWICCYUWZCJN-QAPCUYQASA-N	0	0	353.382	0.854	40	30		FCEBRN
C=C(C)Cn1c(S[C@H](C)C(=O)OC)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306378	222113333	/nfs/dbraw/zinc/11/33/33/222113333.db2.gz	AKSHHWOGYJIFKH-SECBINFHSA-N	0	0	352.416	0.663	40	30		FCEBRN
COCC(=O)/N=C1/S[C@H]2CS(=O)(=O)C[C@H]2N1c1ccccc1OC	ZINC000101307071	222269122	/nfs/dbraw/zinc/26/91/22/222269122.db2.gz	VTZREMWVJMIBMX-FRRXILTGSA-N	0	0	370.452	0.943	40	30		FCEBRN
COCCN1C(=O)C(=O)C(=C(C)NCCO)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000101545681	222277540	/nfs/dbraw/zinc/27/75/40/222277540.db2.gz	RTVSKAWXDULHBJ-QKXCFHHRSA-N	0	0	363.370	0.550	40	30		FCEBRN
C/C(=N\NC(=S)NC[C@H]1CCCO1)c1ccc(OCC(N)=O)cc1	ZINC000033045750	263394639	/nfs/dbraw/zinc/39/46/39/263394639.db2.gz	FVUILGYMTTZQPF-HIPSJFSSSA-N	0	0	350.444	0.918	40	30		FCEBRN
CCNC(=O)O[C@@H]1CO[C@@H]2[C@@H](NC(=O)Nc3cccc(C#N)c3)CO[C@H]12	ZINC000004235768	487475183	/nfs/dbraw/zinc/47/51/83/487475183.db2.gz	STPJNVCKNWXQBE-GBJTYRQASA-N	0	0	360.370	0.961	40	30	biogenic,in-vitro	FCEBRN
CC1(C)[C@H]2O[C@H]2[C@@H]2[C@]1(O)[C@H](O)C[C@]13C[C@@](C)(O)[C@H](CC[C@H]1[C@@]2(C)O)[C@@H]3O	ZINC000042876766	487880934	/nfs/dbraw/zinc/88/09/34/487880934.db2.gz	VUMZHZYKXUYIHM-FZGYDYELSA-N	0	0	368.470	0.185	40	30		FCEBRN
C#CCNC(=O)[C@H](C)N1CC[C@@]2(CCC1=O)Nc1ccccc1C(=O)N2	ZINC000072326776	488379574	/nfs/dbraw/zinc/37/95/74/488379574.db2.gz	HCDKSZSHZWKFJT-DJJJIMSYSA-N	0	0	354.410	0.689	40	30		FCEBRN
CN1C[C@@]2([N+](=O)[O-])C=CC(=O)[C@@]([N+](=O)[O-])(C1)[C@H]2CC(=O)c1ccccc1	ZINC000250633774	488515918	/nfs/dbraw/zinc/51/59/18/488515918.db2.gz	RSJWPLBQUUJPOX-BHYGNILZSA-N	0	0	359.338	0.991	40	30		FCEBRN
COCCNC(=O)[C@H]1CN(C(=O)c2cccc(C#N)c2)Cc2cncn21	ZINC000585095789	491719298	/nfs/dbraw/zinc/71/92/98/491719298.db2.gz	KYWLUQVVPIXSGW-MRXNPFEDSA-N	0	0	353.382	0.714	40	30		FCEBRN
Cn1cnc(C(=O)N2CC[C@@]3(CC(=O)N(c4ccc(C#N)cc4)C3)C2)n1	ZINC000585101585	491719650	/nfs/dbraw/zinc/71/96/50/491719650.db2.gz	IEZIBXBEDJBOMO-GOSISDBHSA-N	0	0	350.382	0.956	40	30		FCEBRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@H](O)[C@H]2[C@]12[C@H](O)CCC(C)(C)[C@H]1C[C@H]3O[C@H]2O	ZINC000250807432	518658893	/nfs/dbraw/zinc/65/88/93/518658893.db2.gz	RYEFZQVSHQBOCF-DWNARWCLSA-N	0	0	364.438	0.374	40	30		FCEBRN
COc1ccc(/C=N/OCC(=O)O[C@H](C(=O)NC(N)=O)C(C)C)cc1	ZINC000007806459	523452085	/nfs/dbraw/zinc/45/20/85/523452085.db2.gz	JNKUQGLIBLNBCX-PVJNQWLSSA-N	0	0	351.359	0.808	40	30		FCEBRN
CC(=O)NC1=C(NOC(=O)Nc2ccccc2)O[C@H](CO)C(O)C1=O	ZINC001560405153	1269203135	/nfs/dbraw/zinc/20/31/35/1269203135.db2.gz	CMMUWZNXIJPBDB-XRIVAGQSSA-N	0	0	351.315	0.772	40	30		FCEBRN
O=C(ON1C(=O)CCC1=O)c1ccc(C(=O)ON2C(=O)CCC2=O)cc1	ZINC000000639993	219307671	/nfs/dbraw/zinc/30/76/71/219307671.db2.gz	CMPOTSZEEVQDLT-UHFFFAOYSA-N	0	0	360.278	0.128	40	30		FCEBRN
Cc1ccc(-c2nnnn2[C@H]2C/C(=N\NC(N)=S)[C@H]3OC[C@@H]2O3)cc1	ZINC000004602784	219590516	/nfs/dbraw/zinc/59/05/16/219590516.db2.gz	YYSSBGGIXORYLW-PGDZPXNQSA-N	0	0	359.415	0.524	40	30		FCEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@H]3CCC(O)=C(C=O)[C@@H]3C(=O)C[C@@]21C	ZINC000025548510	263388369	/nfs/dbraw/zinc/38/83/69/263388369.db2.gz	QUFSABVZBCBMNC-NZESEIAESA-N	0	0	364.394	0.649	40	30		FCEBRN
CC(=O)OCC(=O)[C@@]1(O)CC[C@@H]2[C@H]3CCC(O)=C(C=O)[C@@H]3C(=O)C[C@@]21C	ZINC000025548507	263388658	/nfs/dbraw/zinc/38/86/58/263388658.db2.gz	QUFSABVZBCBMNC-GHLQZTAMSA-N	0	0	364.394	0.649	40	30		FCEBRN
CC1=CC(=O)CC(C)(C)[C@@H]1CC[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031155668	263391157	/nfs/dbraw/zinc/39/11/57/263391157.db2.gz	NYLNHNDMNOPWAZ-MLONCLLVSA-N	0	0	372.458	0.533	40	30	biogenic,in-vitro	FCEBRN
COC(=O)C(O)=C1CSC2=C(CS(=O)(=O)c3ccccc32)C1=O	ZINC000001589609	487470097	/nfs/dbraw/zinc/47/00/97/487470097.db2.gz	JXVQOHFSFCWZRH-SECBINFHSA-N	0	0	352.389	0.859	40	30		FCEBRN
CS(=O)(=O)OC[C@H]1OC2(CCCCC2)O[C@@H]1COS(C)(=O)=O	ZINC000001691357	487470134	/nfs/dbraw/zinc/47/01/34/487470134.db2.gz	LUAYJSOIHOTXSI-GHMZBOCLSA-N	0	0	358.434	0.383	40	30		FCEBRN
NC(N)=NS(=O)(=O)c1ccc(N2C(=O)CC3(CCCC3)C2=O)cc1	ZINC000001568801	487470143	/nfs/dbraw/zinc/47/01/43/487470143.db2.gz	YFTIZNOAWJPKRG-UHFFFAOYSA-N	0	0	350.400	0.472	40	30		FCEBRN
CCOC(=O)[C@H](C#N)[C@@H](c1ccc2c(c1)OCO2)N(CCO)CCO	ZINC000001561585	487470165	/nfs/dbraw/zinc/47/01/65/487470165.db2.gz	YANPPBDLIQOQBK-CZUORRHYSA-N	0	0	350.371	0.446	40	30		FCEBRN
O=C(NC[C@@H]1CCCS1(=O)=O)N1CCN(c2ccc(F)cn2)CC1	ZINC000329257777	488986352	/nfs/dbraw/zinc/98/63/52/488986352.db2.gz	DEEDPBOLDIMXGF-ZDUSSCGKSA-N	0	0	356.423	0.834	40	30		FCEBRN
CC(=O)NCC(=O)N1CCO[C@]2(CCCN(c3cccc(C#N)n3)C2)C1	ZINC000096074805	534318159	/nfs/dbraw/zinc/31/81/59/534318159.db2.gz	BGNKCWNWXUAGFG-SFHVURJKSA-N	0	0	357.414	0.287	40	30		FCEBRN
C=C1C(=O)[C@]23[C@H](O)[C@H]1C[C@@H](O)[C@H]2[C@]12[C@H](O)CCC(C)(C)[C@H]1C[C@H]3O[C@H]2O	ZINC000250807445	518659269	/nfs/dbraw/zinc/65/92/69/518659269.db2.gz	RYEFZQVSHQBOCF-UXTQKETNSA-N	0	0	364.438	0.374	40	30		FCEBRN
COCCn1c(N=NCc2ccccc2O)nc2c1c(=O)[nH]c(=O)n2C	ZINC000032937964	522070363	/nfs/dbraw/zinc/07/03/63/522070363.db2.gz	DPGNJDFEAORAOM-RQZCQDPDSA-N	0	0	358.358	0.221	40	30		FCEBRN
O=C(CCn1ccc(=O)[nH]c1=O)NCC#CCN1CCc2ccccc2C1	ZINC000075164986	526671555	/nfs/dbraw/zinc/67/15/55/526671555.db2.gz	JNLYQDYQKLXXRJ-UHFFFAOYSA-N	0	0	366.421	0.105	40	30		FCEBRN
C=C1C(=O)[C@@]23[C@@H](O)[C@@H]1CC[C@@H]2[C@]12CO[C@@]3(O)[C@@H](O)[C@@H]1C(C)(C)CC[C@H]2O	ZINC000005741430	219696571	/nfs/dbraw/zinc/69/65/71/219696571.db2.gz	SDHTXBWLVGWJFT-HHOPUGMWSA-N	0	0	364.438	0.376	40	30		FCEBRN
Cn1c([N+](=O)[O-])cnc1-c1nc(/C=N/N2CCS(=O)(=O)CC2)cs1	ZINC000017109359	220205978	/nfs/dbraw/zinc/20/59/78/220205978.db2.gz	ZVWZZBJPBIOLCD-MKMNVTDBSA-N	0	0	370.416	0.516	40	30		FCEBRN
CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H](O)[C@@H]1OS(C)(=O)=O	ZINC000004530805	533306393	/nfs/dbraw/zinc/30/63/93/533306393.db2.gz	MGVLXQKJPFBBTF-IWTMDLJTSA-N	0	0	360.384	0.178	40	30		FCEBRN
N#Cc1cccc(N2C[C@@]3(COCCN(C(=O)C4CC4)C3)OCC2=O)c1	ZINC000096240144	132223509	/nfs/dbraw/zinc/22/35/09/132223509.db2.gz	LQDDHAYZXPRFSC-IBGZPJMESA-N	0	0	355.394	0.929	40	30		FCEBRN
N#Cc1cccc(N2C[C@]3(COCCN(C(=O)C4CC4)C3)OCC2=O)c1	ZINC000096240143	132223538	/nfs/dbraw/zinc/22/35/38/132223538.db2.gz	LQDDHAYZXPRFSC-LJQANCHMSA-N	0	0	355.394	0.929	40	30		FCEBRN
COc1ccccc1CC(=O)N=C1S[C@H]2CS(=O)(=O)C[C@@H]2N1C	ZINC000101319072	222268891	/nfs/dbraw/zinc/26/88/91/222268891.db2.gz	OZCMJXGKYITWAU-WYVXLJGUSA-N	0	0	354.453	0.965	40	30		FCEBRN
C[C@@H]1C=C(Br)C(=O)[C@H](n2cnc3c2n(C)c(=O)n(C)c3=O)O1	ZINC000001570830	487470081	/nfs/dbraw/zinc/47/00/81/487470081.db2.gz	YRHNWQFYEBZVGE-SREIQFSDSA-N	0	0	369.175	0.199	40	30		FCEBRN
CS(=O)(=O)OCc1nnn(-c2ccccc2)c1COS(C)(=O)=O	ZINC000001713402	487470174	/nfs/dbraw/zinc/47/01/74/487470174.db2.gz	IYERAWKRQXMHCZ-UHFFFAOYSA-N	0	0	361.401	0.220	40	30		FCEBRN
C=CCn1c2nnc(S[C@H](C)C(=O)NC(N)=O)n2c2ccccc2c1=O	ZINC000003521922	487471700	/nfs/dbraw/zinc/47/17/00/487471700.db2.gz	SVJBVABTGABWSR-SECBINFHSA-N	0	0	372.410	0.906	40	30		FCEBRN
COC1=C(OC)[C@H]([C@@H](O)COS(=O)(=O)c2ccc(C)cc2)OC1=O	ZINC000003843042	487472442	/nfs/dbraw/zinc/47/24/42/487472442.db2.gz	SEIROUTUMXKUMI-RYUDHWBXSA-N	0	0	358.368	0.491	40	30		FCEBRN
CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)C(S)S	ZINC000004773037	487481703	/nfs/dbraw/zinc/48/17/03/487481703.db2.gz	ZQRYGOWQLQGPMT-SRVKXCTJSA-N	0	0	368.429	0.530	40	30		FCEBRN
CC(=O)Nc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	ZINC000005423728	487488187	/nfs/dbraw/zinc/48/81/87/487488187.db2.gz	VVQASIATDZMUTK-GIJQJNRQSA-N	0	0	369.385	0.375	40	30		FCEBRN
COc1ccc(S(=O)(=O)N=C2NCN(Cc3ccco3)CN2)cc1	ZINC000040387140	487813730	/nfs/dbraw/zinc/81/37/30/487813730.db2.gz	ZPPLPDFGVZQSHP-UHFFFAOYSA-N	0	0	350.400	0.943	40	30		FCEBRN
O=C1NC(=O)c2cc(S(=O)(=O)ON3C(=O)c4ccccc4C3=O)ccc21	ZINC000226860183	488451927	/nfs/dbraw/zinc/45/19/27/488451927.db2.gz	YBRZMJHNJRCCQP-UHFFFAOYSA-N	0	0	372.314	0.487	40	30		FCEBRN
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@@H](C(=O)N3CCOCC3)C2)c1	ZINC000575405843	491552675	/nfs/dbraw/zinc/55/26/75/491552675.db2.gz	VEZDVPPOAUYBLL-QGZVFWFLSA-N	0	0	365.393	0.811	40	30		FCEBRN
O=C(C(O)C(=CNNc1ccccc1)NNc1ccccc1)[C@H](O)CO	ZINC000005047796	534379841	/nfs/dbraw/zinc/37/98/41/534379841.db2.gz	BZVNQJMWJJOFFB-MDHKXMTISA-N	0	0	358.398	0.627	40	30		FCEBRN
C/C(Cc1nc2ccccc2c(=O)n1N1CCOCC1)=N\N1CCOCC1	ZINC000255188469	527538788	/nfs/dbraw/zinc/53/87/88/527538788.db2.gz	KBZLKZLOXXGMQO-RCCKNPSSSA-N	0	0	371.441	0.615	40	30		FCEBRN
CC(=O)C(=NNc1cccc(S(=O)(=O)N2CCOCC2)c1)C(C)=O	ZINC000101402949	1245302010	/nfs/dbraw/zinc/30/20/10/1245302010.db2.gz	FPDMYPDYEQCLCZ-UHFFFAOYSA-N	0	0	353.400	0.653	40	30		FCEBRN
CC(=O)OC[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)C(S)S	ZINC000004773039	219605729	/nfs/dbraw/zinc/60/57/29/219605729.db2.gz	ZQRYGOWQLQGPMT-TUAOUCFPSA-N	0	0	368.429	0.530	40	30		FCEBRN
NC(=S)N/N=C/C(=N\NC(N)=S)c1ccc(Br)cc1	ZINC000018058148	220222052	/nfs/dbraw/zinc/22/20/52/220222052.db2.gz	TVSOGZQEMACTRC-UYLMRTFKSA-N	0	0	359.278	0.805	40	30		FCEBRN
CC1=CC(=O)CC(C)(C)[C@H]1/C=C/[C@@H](C)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000031155438	220632033	/nfs/dbraw/zinc/63/20/33/220632033.db2.gz	SZOPSAFLRCYJCX-ITEOXOHJSA-N	0	0	370.442	0.309	40	30	biogenic,in-vitro	FCEBRN
CC(=O)Nc1ccc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	ZINC000031628455	220642248	/nfs/dbraw/zinc/64/22/48/220642248.db2.gz	VVQASIATDZMUTK-NVMNQCDNSA-N	0	0	369.385	0.375	40	30		FCEBRN
CN(C)c1nc(N(C)C)nc(N2CC(=O)N(/N=C\c3ccccc3)C2=N)n1	ZINC000033927749	220754396	/nfs/dbraw/zinc/75/43/96/220754396.db2.gz	ODVDRLZPWZEUNZ-DGNDRIONSA-N	0	0	367.417	0.621	40	30		FCEBRN
COC(=O)C1=C2C(=O)NCCN2[C@H](C(=O)Nc2cc(C)cc(C)c2)CC1=O	ZINC000008559085	533270446	/nfs/dbraw/zinc/27/04/46/533270446.db2.gz	PFEPUHJVGOJDQR-ZDUSSCGKSA-N	0	0	371.393	0.442	40	30		FCEBRN
COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1OCC(N)=O	ZINC000409357890	533442996	/nfs/dbraw/zinc/44/29/96/533442996.db2.gz	KNRQHYBTWLCJRF-UHFFFAOYSA-N	0	0	368.349	0.857	40	30		FCEBRN
N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)c2ccncn2)C3)nc1	ZINC000096109116	222027941	/nfs/dbraw/zinc/02/79/41/222027941.db2.gz	NAMXYDPSOIWCOD-KDOFPFPSSA-N	0	0	351.366	0.911	40	30		FCEBRN
COCCn1c(N=NCc2ccc(F)cc2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000096306672	222113424	/nfs/dbraw/zinc/11/34/24/222113424.db2.gz	SIOAZDBLMBBADB-VXLYETTFSA-N	0	0	374.376	0.665	40	30		FCEBRN
NC(=S)N/N=C\C(=N/NC(N)=S)c1ccc(Br)cc1	ZINC000104098689	222349621	/nfs/dbraw/zinc/34/96/21/222349621.db2.gz	TVSOGZQEMACTRC-VUJZCDAASA-N	0	0	359.278	0.805	40	30		FCEBRN
C=C(C)C(=O)NCC(=O)Nc1ccc(C[C@@H](NC(C)=O)C(=O)OC)cc1	ZINC000001580420	487470152	/nfs/dbraw/zinc/47/01/52/487470152.db2.gz	FZZDJDXQTPXZIP-OAHLLOKOSA-N	0	0	361.398	0.538	40	30		FCEBRN
Cn1c(NN=Cc2cccc([N+](=O)[O-])c2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000031628443	487763111	/nfs/dbraw/zinc/76/31/11/487763111.db2.gz	CINNMJQCPLFLHP-PXNMLYILSA-N	0	0	357.330	0.325	40	30		FCEBRN
C[C@H]1CC(=O)[C@@H]2[C@@](O)(C1)C[C@H](O)[C@]13O[C@H]1c1c(O)cccc1C(=O)[C@]23O	ZINC000036378600	487801667	/nfs/dbraw/zinc/80/16/67/487801667.db2.gz	FXOBIDROVMXPBW-JZWDCWHVSA-N	0	0	360.362	0.241	40	30	biogenic,in-vitro	FCEBRN
CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@H](O)[C@@H]1OS(C)(=O)=O	ZINC000037246046	487805773	/nfs/dbraw/zinc/80/57/73/487805773.db2.gz	MGVLXQKJPFBBTF-WCBJTDJXSA-N	0	0	360.384	0.178	40	30		FCEBRN
C=CCOC(=O)CN1CCC2(CC1)Nc1ccccc1S(=O)(=O)N2	ZINC000072325805	488379669	/nfs/dbraw/zinc/37/96/69/488379669.db2.gz	KJHSLBTZPBTFTF-UHFFFAOYSA-N	0	0	351.428	0.912	40	30		FCEBRN
CC(C)[C@@](C)(C#N)NC(=O)COC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O	ZINC000102591759	519807687	/nfs/dbraw/zinc/80/76/87/519807687.db2.gz	FFDKWZUYIKTIAD-ZJNRKIDTSA-N	0	0	363.414	0.759	40	30		FCEBRN
C=CCN(c1ccc(C(=O)N2CCN(C=O)CC2)cc1)S(C)(=O)=O	ZINC000013669127	526383993	/nfs/dbraw/zinc/38/39/93/526383993.db2.gz	XWJYPQOTIRCKGW-UHFFFAOYSA-N	0	0	351.428	0.553	40	30		FCEBRN
C=CCNC(=S)NN=c1nc(N2CCCC2)nc(N2CCOCC2)[nH]1	ZINC000408724395	526663269	/nfs/dbraw/zinc/66/32/69/526663269.db2.gz	DYHDGALSQAYYLC-UHFFFAOYSA-N	0	0	364.479	0.285	40	30		FCEBRN
NS(=O)(=O)[C@@H]1CCCN(C(=O)N[C@@H]2CCN(c3ccccn3)C2)C1	ZINC000328767224	663365198	/nfs/dbraw/zinc/36/51/98/663365198.db2.gz	FPZJXZBLMSCLEO-CHWSQXEVSA-N	0	0	353.448	0.327	40	30		FCEBRN
C[C@@H]1C=C(Br)C(=O)[C@@H](n2cnc3c2n(C)c(=O)n(C)c3=O)O1	ZINC000001570828	219411560	/nfs/dbraw/zinc/41/15/60/219411560.db2.gz	YRHNWQFYEBZVGE-INWYIAFRSA-N	0	0	369.175	0.199	40	30		FCEBRN
C=C(C)C(=O)NCC(=O)Nc1ccc(C[C@H](NC(C)=O)C(=O)OC)cc1	ZINC000005601302	219691040	/nfs/dbraw/zinc/69/10/40/219691040.db2.gz	FZZDJDXQTPXZIP-HNNXBMFYSA-N	0	0	361.398	0.538	40	30		FCEBRN
CN(C)c1ccc(C=[NH+][N-]c2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc1	ZINC000031628446	220641937	/nfs/dbraw/zinc/64/19/37/220641937.db2.gz	WCNJCOKWSOBXAF-ZDLGFXPLSA-N	0	0	355.402	0.483	40	30		FCEBRN
C=CCn1nnc(NC(=O)c2cc([N+](=O)[O-])ccc2N2CCOCC2)n1	ZINC000010010789	132373470	/nfs/dbraw/zinc/37/34/70/132373470.db2.gz	JUCJJCHUVXIQQD-UHFFFAOYSA-N	0	0	359.346	0.856	40	30		FCEBRN
COC(=O)[C@H]1C[C@@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1	ZINC000096125906	222035806	/nfs/dbraw/zinc/03/58/06/222035806.db2.gz	AKWWVKKYRCEOCX-CHWSQXEVSA-N	0	0	357.384	0.915	40	30		FCEBRN
COc1ccc(CC(=O)N=C2S[C@@H]3CS(=O)(=O)C[C@H]3N2C)cc1	ZINC000101318900	222268467	/nfs/dbraw/zinc/26/84/67/222268467.db2.gz	ZADAVJOQAQAVIG-QVDVFPETSA-N	0	0	354.453	0.965	40	30		FCEBRN
COc1ccc(NC(=O)C(=Cn2c(=O)cc([O-])[nH]c2=S)C(C)=O)cc1	ZINC000005855406	487491351	/nfs/dbraw/zinc/49/13/51/487491351.db2.gz	LQKYDKVGBCKJFK-XYOKQWHBSA-N	0	0	361.379	0.740	40	30		FCEBRN
N#Cc1cc2c(n([C@@H]3O[C@@H](CO)[C@@H](O)[C@@H](O)[C@H]3O)c1=S)CCCCC2	ZINC000005537175	487489005	/nfs/dbraw/zinc/48/90/05/487489005.db2.gz	WHZHBDCMWKMMOX-UYJHQMFVSA-N	0	0	366.439	0.331	40	30		FCEBRN
C=C(C)C(=O)O[C@H]1C[C@@](C)(O)C(=O)C[C@H](O)/C(C)=C\[C@H]2OC(=O)C(=C)[C@@H]21	ZINC000031157977	487753409	/nfs/dbraw/zinc/75/34/09/487753409.db2.gz	JGWDBQRLOBLTHU-GZHIAUNLSA-N	0	0	364.394	0.993	40	30	biogenic,in-vitro	FCEBRN
C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CN(C)S(C)(=O)=O	ZINC000222738361	488447571	/nfs/dbraw/zinc/44/75/71/488447571.db2.gz	XFVHXFVSPPYANN-AWEZNQCLSA-N	0	0	367.471	0.597	40	30		FCEBRN
CN(C1=C(Cl)C(=O)c2ccccc2C1=O)[C@H]1CS(=O)(=O)C[C@H]1O	ZINC000245226161	488462967	/nfs/dbraw/zinc/46/29/67/488462967.db2.gz	JMWQZSFBPZFWIN-WDEREUQCSA-N	0	0	355.799	0.606	40	30		FCEBRN
Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccc(S(N)(=O)=O)cc1	ZINC000408966110	534015050	/nfs/dbraw/zinc/01/50/50/534015050.db2.gz	LIBQDXAZZONRJF-CAOOACKPSA-N	0	0	351.457	0.909	40	30		FCEBRN
Cn1c(=O)n(C)c2cc([N+](=O)[O-])c(C=NN3C(=O)CSC3=S)cc21	ZINC000408535798	534673327	/nfs/dbraw/zinc/67/33/27/534673327.db2.gz	WMRHGMKDJUAROI-LHHJGKSTSA-N	0	0	365.396	0.979	40	30		FCEBRN
C=CCN(c1ccc(C(=O)N2CCC(C(N)=O)CC2)cc1)S(C)(=O)=O	ZINC000014155023	526384521	/nfs/dbraw/zinc/38/45/21/526384521.db2.gz	WHVPVKHMTMQVGX-UHFFFAOYSA-N	0	0	365.455	0.976	40	30		FCEBRN
C=CCNC(=O)C(=O)NCc1ccc(S(=O)(=O)N2CCCC2)cc1	ZINC000020768813	526522569	/nfs/dbraw/zinc/52/25/69/526522569.db2.gz	IAXDJQVWIUDRDG-UHFFFAOYSA-N	0	0	351.428	0.390	40	30		FCEBRN
O=C(C(O)C(=CNNc1ccccc1)NNc1ccccc1)[C@H](O)CO	ZINC000015922352	527585731	/nfs/dbraw/zinc/58/57/31/527585731.db2.gz	BZVNQJMWJJOFFB-TYACIDQOSA-N	0	0	358.398	0.627	40	30		FCEBRN
Cc1noc([C@H](CCS(C)(=O)=O)NC=C2C(=O)C=C(C)OC2=O)n1	ZINC001547203754	1267666132	/nfs/dbraw/zinc/66/61/32/1267666132.db2.gz	XTOKACMEUNJVKM-BRNRAETOSA-N	0	0	355.372	0.357	40	30		FCEBRN
Cn1ccc(C(=O)N2C[C@@H]3COC[C@]3(COc3ccc(C#N)cn3)C2)n1	ZINC000096209379	222079746	/nfs/dbraw/zinc/07/97/46/222079746.db2.gz	KKDGCMOKGHWOOG-KDOFPFPSSA-N	0	0	353.382	0.854	40	30		FCEBRN
C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1ccc(OCC(N)=O)cc1	ZINC000033045748	263394597	/nfs/dbraw/zinc/39/45/97/263394597.db2.gz	FVUILGYMTTZQPF-YRIIZNAFSA-N	0	0	350.444	0.918	40	30		FCEBRN
C#CCNC(=O)[C@H](C)N1CC[C@@]2(CCC1=O)NC(=O)c1ccccc1O2	ZINC000072326641	488379589	/nfs/dbraw/zinc/37/95/89/488379589.db2.gz	SYJDLZBEADDNGB-DJJJIMSYSA-N	0	0	355.394	0.656	40	30		FCEBRN
N#Cc1cccc(C(=O)N2Cc3ccnn3[C@H](C(=O)N3CCOCC3)C2)c1	ZINC000575405839	491552681	/nfs/dbraw/zinc/55/26/81/491552681.db2.gz	VEZDVPPOAUYBLL-KRWDZBQOSA-N	0	0	365.393	0.811	40	30		FCEBRN
COc1c(O)ccc(/C=N\NC(=S)NCOCCOC(C)=O)c1OC	ZINC000017213825	521882230	/nfs/dbraw/zinc/88/22/30/521882230.db2.gz	CUTOWPIDJXBYAI-IUXPMGMMSA-N	0	0	371.415	0.745	40	30		FCEBRN
COC(=O)[C@H]1C[C@H](OS(C)(=O)=O)CN1C(=O)OCc1ccccc1	ZINC000096125905	523991273	/nfs/dbraw/zinc/99/12/73/523991273.db2.gz	AKWWVKKYRCEOCX-QWHCGFSZSA-N	0	0	357.384	0.915	40	30		FCEBRN
C=CCOC[C@@H]1c2c(ncn2C)CCN1S(=O)(=O)c1cn(C)cn1	ZINC000096187711	526802606	/nfs/dbraw/zinc/80/26/06/526802606.db2.gz	OSMRSAFOZSZDIZ-CYBMUJFWSA-N	0	0	351.432	0.644	40	30		FCEBRN
C/C(=N\OCC(=O)OCC(=O)N1CCNC1=O)c1ccc2c(c1)OCO2	ZINC000007631891	527538377	/nfs/dbraw/zinc/53/83/77/527538377.db2.gz	BXJRPNJNXJQYMI-VCHYOVAHSA-N	0	0	363.326	0.251	40	30		FCEBRN
COc1cc(/C=N\n2nnnc2N)cc(Br)c1OCC#N	ZINC000033911963	571310573	/nfs/dbraw/zinc/31/05/73/571310573.db2.gz	VMFQRBJDLAFBEM-UUASQNMZSA-N	0	0	352.152	0.811	40	30		FCEBRN
C[C@H](O)C/C=C/C=CC1=C(CO)[C@@H]2O[C@H](C(C)(C)O)C[C@@]2(O)CC1=O	ZINC001772591188	1178860606	/nfs/dbraw/zinc/86/06/06/1178860606.db2.gz	KRNGVPORWIRNLE-FOXDPDTFSA-N	0	0	352.427	0.791	40	30		FCEBRN
COC(=O)[C@]1(C#N)[C@@H](c2cccnc2)[C@H](C(N)=O)N2C=C(C(C)=O)C=C[C@H]21	ZINC000001057555	219360909	/nfs/dbraw/zinc/36/09/09/219360909.db2.gz	HZAOVPSCODBNFM-GGXPGOJBSA-N	0	0	366.377	0.429	40	30		FCEBRN
CS(=O)(=O)OCC[C@H](COS(C)(=O)=O)NC(=O)c1ccccc1	ZINC000002036366	219424287	/nfs/dbraw/zinc/42/42/87/219424287.db2.gz	RKOGDVZHKNZGCR-GFCCVEGCSA-N	0	0	365.429	0.128	40	30		FCEBRN
NC(=O)c1cncc(C#CC2(NC(=O)CN3CCCC3=O)CCCCC2)c1	ZINC000012224540	219970349	/nfs/dbraw/zinc/97/03/49/219970349.db2.gz	QWBQAZVDTVCAIM-UHFFFAOYSA-N	0	0	368.437	0.974	40	30		FCEBRN
CN(C1=C(Cl)C(=O)c2ccccc2C1=O)[C@H]1CS(=O)(=O)C[C@@H]1O	ZINC000016186712	220180327	/nfs/dbraw/zinc/18/03/27/220180327.db2.gz	JMWQZSFBPZFWIN-QWRGUYRKSA-N	0	0	355.799	0.606	40	30		FCEBRN
C=CCNC(=O)CN1CC[C@@]2(CCC1=O)CNC(=O)c1ccccc1O2	ZINC000019016048	220233050	/nfs/dbraw/zinc/23/30/50/220233050.db2.gz	UTUZYNGSLYELAU-IBGZPJMESA-N	0	0	357.410	0.862	40	30		FCEBRN
C=CCNC(=O)C(=O)NCCc1ccc(S(=O)(=O)NC(C)C)cc1	ZINC000022228147	220379583	/nfs/dbraw/zinc/37/95/83/220379583.db2.gz	ZHOGTBMLMLFJSI-UHFFFAOYSA-N	0	0	353.444	0.334	40	30		FCEBRN
N#Cc1ccc(OC[C@]23COC[C@H]2CN(C(=O)c2cnccn2)C3)nc1	ZINC000096109109	222027952	/nfs/dbraw/zinc/02/79/52/222027952.db2.gz	ACKZTYZNKUYDBZ-KDOFPFPSSA-N	0	0	351.366	0.911	40	30		FCEBRN
O=C(ON1C(=O)CCC1=O)c1ccccc1C(=O)ON1C(=O)CCC1=O	ZINC000100256832	222239286	/nfs/dbraw/zinc/23/92/86/222239286.db2.gz	DUFOYDJEZRIVRH-UHFFFAOYSA-N	0	0	360.278	0.128	40	30		FCEBRN
Cc1ccc(NC(=NOCC(=O)N2CCOCC2)c2nonc2N)cc1	ZINC000004656685	229147321	/nfs/dbraw/zinc/14/73/21/229147321.db2.gz	WHGLCHOJBFMQLU-UHFFFAOYSA-N	0	0	360.374	0.609	40	30		FCEBRN
COC(=O)CC[C@@H](NC(=S)N/N=C(\C)c1ccccn1)C(=O)OC	ZINC000005811859	487491638	/nfs/dbraw/zinc/49/16/38/487491638.db2.gz	LYXQTZMJTROGIT-SGEFVQMOSA-N	0	0	352.416	0.765	40	30		FCEBRN
Cn1c(=O)c2nc(N=NCc3ccc([N+](=O)[O-])cc3)cnc2n(C)c1=O	ZINC000009090497	487524085	/nfs/dbraw/zinc/52/40/85/487524085.db2.gz	ITKRGHFLFBVDNB-REZTVBANSA-N	0	0	355.314	0.381	40	30		FCEBRN
CNC(=S)N/N=C\c1ccc(OCC(=O)N2CCOCC2)c(OC)c1	ZINC000038375099	487806630	/nfs/dbraw/zinc/80/66/30/487806630.db2.gz	ZZRPALVPHUDJJT-ZDLGFXPLSA-N	0	0	366.443	0.361	40	30		FCEBRN
CN(C)S(=O)(=O)c1ccc(CN(CC#N)S(=O)(=O)N(C)C)cc1	ZINC000330484146	489107674	/nfs/dbraw/zinc/10/76/74/489107674.db2.gz	XNPXAZDSNUJZFI-UHFFFAOYSA-N	0	0	360.461	0.069	40	30		FCEBRN
NC(=O)COc1ccc(CN=Nc2ncc(F)c(N3CCOCC3)n2)cc1	ZINC000409215176	534337024	/nfs/dbraw/zinc/33/70/24/534337024.db2.gz	XXPFJTFQWXNKKM-ZVBGSRNCSA-N	0	0	374.376	0.762	40	30		FCEBRN
CC[C@H](C)[C@H](O)[C@](C)(O)/C=C/C1=CC2=CC(=O)[C@](C)(O)[C@@H](O)[C@H]2CO1	ZINC000253389730	522000259	/nfs/dbraw/zinc/00/02/59/522000259.db2.gz	ZMOXNUGOJSHBRR-VUMDJQSXSA-N	0	0	352.427	0.852	40	30	biogenic,in-vitro	FCEBRN
COC(=O)CC[C@@H](NC(=S)N/N=C(/C)c1ccccn1)C(=O)OC	ZINC000006374115	523111350	/nfs/dbraw/zinc/11/13/50/523111350.db2.gz	LYXQTZMJTROGIT-HIPMGEKLSA-N	0	0	352.416	0.765	40	30		FCEBRN